# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_test_a
_database_code_depnum_ccdc_archive 'CCDC 2301167'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2023-12-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_test_a              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         22 Report
RESPONSE: reflections affected by beamstop
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H33 B2 N'
_chemical_formula_sum            'C46 H33 B2 N'
_chemical_formula_weight         621.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.907(5)
_cell_length_b                   11.428(3)
_cell_length_c                   25.172(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.401(16)
_cell_angle_gamma                90
_cell_volume                     3332(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3927
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      26.90




_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.129
_exptl_absorpt_coefficient_mu    0.070
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6010
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 0.00 0.0550
-1.00 1.00 0.00 0.1000
1.00 0.00 -1.00 0.0990
-1.00 0.00 1.00 0.1070
-1.00 1.00 -1.00 0.0770
1.00 -1.00 1.00 0.0610
1.00 1.00 -1.00 0.0790
-1.00 -1.00 1.00 0.0500
1.00 1.00 1.00 0.0880
-1.00 -1.00 -1.00 0.0780
0.00 -1.00 1.00 0.0310
0.00 -1.00 0.00 0.0290
0.00 1.00 0.00 0.0790
0.00 0.00 -1.00 0.0500
0.00 0.00 1.00 0.0680



_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_reflns_number            24347
_diffrn_reflns_av_unetI/netI     0.1370
_diffrn_reflns_av_R_equivalents  0.1446
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.438
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_full        25.680
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6290
_reflns_number_gt                3216
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

Eight bas reflections affected by the beamstop were omitted and an extinction coefficient was applied. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0812P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0059(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6290
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.1898
_refine_ls_wR_factor_gt          0.1525
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.965
_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_1 B 0.6973(3) 0.8481(3) 0.73139(14) 0.0243(8) Uani 1 1 d . . . . .
C1_1 C 0.7677(3) 0.8134(3) 0.78597(12) 0.0261(7) Uani 1 1 d . . . . .
C2_1 C 0.8187(3) 0.7031(3) 0.79201(12) 0.0268(8) Uani 1 1 d . . . . .
C3_1 C 0.7993(3) 0.6210(3) 0.74806(11) 0.0254(7) Uani 1 1 d . . . . .
C4_1 C 0.7327(3) 0.6526(3) 0.69682(13) 0.0303(8) Uani 1 1 d . . . . .
N1_1 N 0.6834(2) 0.7644(2) 0.68831(10) 0.0252(6) Uani 1 1 d . . . . .
B2_1 B 0.6170(4) 0.7955(3) 0.63258(15) 0.0322(10) Uani 1 1 d . . . . .
C5_1 C 0.6618(3) 0.8094(3) 0.57927(12) 0.0311(8) Uani 1 1 d . . . . .
C6_1 C 0.7700(4) 0.8048(3) 0.56706(15) 0.0420(10) Uani 1 1 d . . . . .
H6_1 H 0.836280 0.786110 0.594879 0.050 Uiso 1 1 calc R U . . .
C7_1 C 0.7814(4) 0.8276(3) 0.51413(15) 0.0477(11) Uani 1 1 d . . . . .
H7_1 H 0.855306 0.824544 0.505970 0.057 Uiso 1 1 calc R U . . .
C8_1 C 0.6857(4) 0.8544(3) 0.47378(15) 0.0487(11) Uani 1 1 d . . . . .
H8_1 H 0.693986 0.870604 0.437871 0.058 Uiso 1 1 calc R U . . .
C9_1 C 0.5758(4) 0.8581(3) 0.48509(14) 0.0458(11) Uani 1 1 d . . . . .
H9_1 H 0.510089 0.876770 0.456961 0.055 Uiso 1 1 calc R U . . .
C10_1 C 0.5636(4) 0.8348(3) 0.53667(13) 0.0351(9) Uani 1 1 d . . . . .
C11_1 C 0.4576(4) 0.8336(3) 0.55822(13) 0.0359(9) Uani 1 1 d . . . . .
C12_1 C 0.3455(4) 0.8404(3) 0.52958(15) 0.0432(10) Uani 1 1 d . . . . .
H12_1 H 0.327605 0.851684 0.491144 0.052 Uiso 1 1 calc R U . . .
C13_1 C 0.2578(4) 0.8304(3) 0.55748(16) 0.0511(11) Uani 1 1 d . . . . .
H13_1 H 0.179498 0.833596 0.537708 0.061 Uiso 1 1 calc R U . . .
C14_1 C 0.2827(4) 0.8162(3) 0.61326(14) 0.0449(10) Uani 1 1 d . . . . .
H14_1 H 0.221877 0.810568 0.631793 0.054 Uiso 1 1 calc R U . . .
C15_1 C 0.3973(3) 0.8099(3) 0.64256(14) 0.0382(9) Uani 1 1 d . . . . .
H15_1 H 0.414784 0.801595 0.681151 0.046 Uiso 1 1 calc R U . . .
C16_1 C 0.4857(3) 0.8159(3) 0.61509(12) 0.0317(8) Uani 1 1 d . . . . .
C1_2 C 0.6427(3) 0.9717(3) 0.71596(12) 0.0285(8) Uani 1 1 d . . . . .
C2_2 C 0.6706(3) 1.0381(3) 0.67422(12) 0.0295(8) Uani 1 1 d . . . . .
H2_2 H 0.726828 1.009568 0.656159 0.035 Uiso 1 1 calc R U . . .
C3_2 C 0.6179(3) 1.1445(3) 0.65870(13) 0.0363(9) Uani 1 1 d . . . . .
H3_2 H 0.638929 1.188549 0.630501 0.044 Uiso 1 1 calc R U . . .
C4_2 C 0.5352(3) 1.1870(3) 0.68382(14) 0.0408(10) Uani 1 1 d . . . . .
H4_2 H 0.498242 1.259477 0.672612 0.049 Uiso 1 1 calc R U . . .
C5_2 C 0.5065(3) 1.1238(3) 0.72526(15) 0.0426(10) Uani 1 1 d . . . . .
H5_2 H 0.449361 1.152568 0.742702 0.051 Uiso 1 1 calc R U . . .
C6_2 C 0.5610(3) 1.0178(3) 0.74167(13) 0.0364(9) Uani 1 1 d . . . . .
H6_2 H 0.541992 0.976093 0.771044 0.044 Uiso 1 1 calc R U . . .
C1_3 C 0.7887(3) 0.8938(3) 0.83418(12) 0.0296(8) Uani 1 1 d . . . . .
C2_3 C 0.8510(3) 0.9962(3) 0.83474(13) 0.0348(9) Uani 1 1 d . . . . .
H2_3 H 0.875797 1.018865 0.802988 0.042 Uiso 1 1 calc R U . . .
C3_3 C 0.8779(4) 1.0663(3) 0.88113(14) 0.0439(10) Uani 1 1 d . . . . .
H3_3 H 0.921509 1.135932 0.880970 0.053 Uiso 1 1 calc R U . . .
C4_3 C 0.8413(4) 1.0349(3) 0.92760(14) 0.0463(11) Uani 1 1 d . . . . .
H4_3 H 0.859991 1.082530 0.959371 0.056 Uiso 1 1 calc R U . . .
C5_3 C 0.7777(4) 0.9344(3) 0.92738(14) 0.0439(10) Uani 1 1 d . . . . .
H5_3 H 0.751782 0.913108 0.959015 0.053 Uiso 1 1 calc R U . . .
C6_3 C 0.7511(3) 0.8638(3) 0.88138(13) 0.0362(9) Uani 1 1 d . . . . .
H6_3 H 0.707126 0.794607 0.881756 0.043 Uiso 1 1 calc R U . . .
C1_4 C 0.9022(3) 0.6686(3) 0.84441(12) 0.0295(8) Uani 1 1 d . . . . .
C2_4 C 1.0107(3) 0.7216(3) 0.85905(13) 0.0338(8) Uani 1 1 d . . . . .
H2_4 H 1.027195 0.787033 0.838845 0.041 Uiso 1 1 calc R U . . .
C3_4 C 1.0942(3) 0.6803(3) 0.90247(13) 0.0389(9) Uani 1 1 d . . . . .
H3_4 H 1.168143 0.716179 0.911641 0.047 Uiso 1 1 calc R U . . .
C4_4 C 1.0699(4) 0.5858(3) 0.93277(14) 0.0454(10) Uani 1 1 d . . . . .
H4_4 H 1.127785 0.555118 0.961912 0.054 Uiso 1 1 calc R U . . .
C5_4 C 0.9611(4) 0.5372(3) 0.92020(13) 0.0430(10) Uani 1 1 d . . . . .
H5_4 H 0.942953 0.475708 0.942203 0.052 Uiso 1 1 calc R U . . .
C6_4 C 0.8780(3) 0.5767(3) 0.87601(13) 0.0339(9) Uani 1 1 d . . . . .
H6_4 H 0.804044 0.540752 0.867243 0.041 Uiso 1 1 calc R U . . .
C1_5 C 0.8490(3) 0.5002(3) 0.75714(11) 0.0240(7) Uani 1 1 d . . . . .
C2_5 C 0.9674(3) 0.4814(3) 0.77464(12) 0.0300(8) Uani 1 1 d . . . . .
H2_5 H 1.018433 0.546415 0.778990 0.036 Uiso 1 1 calc R U . . .
C3_5 C 1.0123(3) 0.3696(3) 0.78585(12) 0.0315(8) Uani 1 1 d . . . . .
H3_5 H 1.093383 0.358297 0.797305 0.038 Uiso 1 1 calc R U . . .
C4_5 C 0.9387(3) 0.2753(3) 0.78026(12) 0.0308(8) Uani 1 1 d . . . . .
H4_5 H 0.969005 0.198914 0.788715 0.037 Uiso 1 1 calc R U . . .
C5_5 C 0.8211(3) 0.2911(3) 0.76245(12) 0.0292(8) Uani 1 1 d . . . . .
H5_5 H 0.770851 0.225462 0.758123 0.035 Uiso 1 1 calc R U . . .
C6_5 C 0.7762(3) 0.4024(3) 0.75088(12) 0.0288(8) Uani 1 1 d . . . . .
H6_5 H 0.695121 0.412571 0.738553 0.035 Uiso 1 1 calc R U . . .
C1_6 C 0.7061(3) 0.5719(3) 0.64784(13) 0.0307(8) Uani 1 1 d . . . . .
C2_6 C 0.7954(4) 0.5309(3) 0.62512(13) 0.0376(9) Uani 1 1 d . . . . .
H2_6 H 0.873259 0.549326 0.642023 0.045 Uiso 1 1 calc R U . . .
C3_6 C 0.7708(4) 0.4638(3) 0.57826(14) 0.0472(11) Uani 1 1 d . . . . .
H3_6 H 0.831912 0.437645 0.562751 0.057 Uiso 1 1 calc R U . . .
C4_6 C 0.6594(5) 0.4347(3) 0.55396(15) 0.0547(13) Uani 1 1 d . . . . .
H4_6 H 0.643380 0.389366 0.521435 0.066 Uiso 1 1 calc R U . . .
C5_6 C 0.5695(4) 0.4712(3) 0.57676(15) 0.0509(12) Uani 1 1 d . . . . .
H5_6 H 0.492302 0.448934 0.560589 0.061 Uiso 1 1 calc R U . . .
C6_6 C 0.5935(4) 0.5409(3) 0.62357(14) 0.0396(9) Uani 1 1 d . . . . .
H6_6 H 0.532228 0.567291 0.638871 0.047 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 N1_1 1.427(4) . ?
B1_1 C1_1 1.488(5) . ?
B1_1 C1_2 1.565(5) . ?
C1_1 C2_1 1.393(4) . ?
C1_1 C1_3 1.496(4) . ?
C2_1 C3_1 1.428(4) . ?
C2_1 C1_4 1.509(4) . ?
C3_1 C4_1 1.396(5) . ?
C3_1 C1_5 1.498(4) . ?
C4_1 N1_1 1.401(4) . ?
C4_1 C1_6 1.513(4) . ?
N1_1 B2_1 1.485(5) . ?
B2_1 C16_1 1.541(6) . ?
B2_1 C5_1 1.563(5) . ?
C5_1 C6_1 1.393(5) . ?
C5_1 C10_1 1.421(5) . ?
C6_1 C7_1 1.394(5) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.374(6) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.402(6) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.366(5) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.485(6) . ?
C11_1 C12_1 1.364(5) . ?
C11_1 C16_1 1.407(4) . ?
C12_1 C13_1 1.392(6) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.376(5) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.394(5) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.389(5) . ?
C15_1 H15_1 0.9500 . ?
C1_2 C6_2 1.391(5) . ?
C1_2 C2_2 1.397(4) . ?
C2_2 C3_2 1.382(5) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.376(5) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.376(5) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.390(5) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 C2_3 1.383(5) . ?
C1_3 C6_3 1.406(4) . ?
C2_3 C3_3 1.391(5) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.387(5) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.375(5) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.386(5) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 C6_4 1.388(5) . ?
C1_4 C2_4 1.397(5) . ?
C2_4 C3_4 1.379(5) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.390(5) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.377(6) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.382(5) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_5 C2_5 1.393(5) . ?
C1_5 C6_5 1.401(4) . ?
C2_5 C3_5 1.389(5) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.375(5) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.380(5) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.385(4) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_6 C6_6 1.384(5) . ?
C1_6 C2_6 1.399(5) . ?
C2_6 C3_6 1.380(5) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.367(6) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.391(6) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.396(5) . ?
C5_6 H5_6 0.9500 . ?
C6_6 H6_6 0.9500 . ?

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
N1_1 B1_1 C1_1 117.7(3) . . ?
N1_1 B1_1 C1_2 116.6(3) . . ?
C1_1 B1_1 C1_2 125.6(3) . . ?
C2_1 C1_1 B1_1 118.7(3) . . ?
C2_1 C1_1 C1_3 118.7(3) . . ?
B1_1 C1_1 C1_3 122.6(3) . . ?
C1_1 C2_1 C3_1 121.5(3) . . ?
C1_1 C2_1 C1_4 121.0(3) . . ?
C3_1 C2_1 C1_4 117.5(3) . . ?
C4_1 C3_1 C2_1 120.1(3) . . ?
C4_1 C3_1 C1_5 120.0(3) . . ?
C2_1 C3_1 C1_5 120.0(3) . . ?
C3_1 C4_1 N1_1 120.4(3) . . ?
C3_1 C4_1 C1_6 124.2(3) . . ?
N1_1 C4_1 C1_6 115.5(3) . . ?
C4_1 N1_1 B1_1 121.6(3) . . ?
C4_1 N1_1 B2_1 118.4(3) . . ?
B1_1 N1_1 B2_1 120.0(3) . . ?
N1_1 B2_1 C16_1 126.1(3) . . ?
N1_1 B2_1 C5_1 128.5(3) . . ?
C16_1 B2_1 C5_1 105.4(3) . . ?
C6_1 C5_1 C10_1 118.9(3) . . ?
C6_1 C5_1 B2_1 134.6(3) . . ?
C10_1 C5_1 B2_1 106.5(3) . . ?
C5_1 C6_1 C7_1 120.2(4) . . ?
C5_1 C6_1 H6_1 119.9 . . ?
C7_1 C6_1 H6_1 119.9 . . ?
C8_1 C7_1 C6_1 120.0(4) . . ?
C8_1 C7_1 H7_1 120.0 . . ?
C6_1 C7_1 H7_1 120.0 . . ?
C7_1 C8_1 C9_1 120.6(4) . . ?
C7_1 C8_1 H8_1 119.7 . . ?
C9_1 C8_1 H8_1 119.7 . . ?
C10_1 C9_1 C8_1 119.8(4) . . ?
C10_1 C9_1 H9_1 120.1 . . ?
C8_1 C9_1 H9_1 120.1 . . ?
C9_1 C10_1 C5_1 120.4(4) . . ?
C9_1 C10_1 C11_1 129.5(4) . . ?
C5_1 C10_1 C11_1 110.1(3) . . ?
C12_1 C11_1 C16_1 121.3(4) . . ?
C12_1 C11_1 C10_1 128.1(3) . . ?
C16_1 C11_1 C10_1 110.5(3) . . ?
C11_1 C12_1 C13_1 119.0(3) . . ?
C11_1 C12_1 H12_1 120.5 . . ?
C13_1 C12_1 H12_1 120.5 . . ?
C14_1 C13_1 C12_1 121.0(4) . . ?
C14_1 C13_1 H13_1 119.5 . . ?
C12_1 C13_1 H13_1 119.5 . . ?
C13_1 C14_1 C15_1 119.9(4) . . ?
C13_1 C14_1 H14_1 120.0 . . ?
C15_1 C14_1 H14_1 120.0 . . ?
C16_1 C15_1 C14_1 119.8(3) . . ?
C16_1 C15_1 H15_1 120.1 . . ?
C14_1 C15_1 H15_1 120.1 . . ?
C15_1 C16_1 C11_1 119.0(4) . . ?
C15_1 C16_1 B2_1 133.4(3) . . ?
C11_1 C16_1 B2_1 107.4(3) . . ?
C6_2 C1_2 C2_2 117.2(3) . . ?
C6_2 C1_2 B1_1 121.4(3) . . ?
C2_2 C1_2 B1_1 121.3(3) . . ?
C3_2 C2_2 C1_2 121.3(3) . . ?
C3_2 C2_2 H2_2 119.4 . . ?
C1_2 C2_2 H2_2 119.4 . . ?
C4_2 C3_2 C2_2 120.4(3) . . ?
C4_2 C3_2 H3_2 119.8 . . ?
C2_2 C3_2 H3_2 119.8 . . ?
C5_2 C4_2 C3_2 119.6(3) . . ?
C5_2 C4_2 H4_2 120.2 . . ?
C3_2 C4_2 H4_2 120.2 . . ?
C4_2 C5_2 C6_2 120.1(4) . . ?
C4_2 C5_2 H5_2 119.9 . . ?
C6_2 C5_2 H5_2 119.9 . . ?
C5_2 C6_2 C1_2 121.4(3) . . ?
C5_2 C6_2 H6_2 119.3 . . ?
C1_2 C6_2 H6_2 119.3 . . ?
C2_3 C1_3 C6_3 118.2(3) . . ?
C2_3 C1_3 C1_1 121.1(3) . . ?
C6_3 C1_3 C1_1 120.6(3) . . ?
C1_3 C2_3 C3_3 121.0(3) . . ?
C1_3 C2_3 H2_3 119.5 . . ?
C3_3 C2_3 H2_3 119.5 . . ?
C4_3 C3_3 C2_3 120.1(3) . . ?
C4_3 C3_3 H3_3 119.9 . . ?
C2_3 C3_3 H3_3 119.9 . . ?
C5_3 C4_3 C3_3 119.6(3) . . ?
C5_3 C4_3 H4_3 120.2 . . ?
C3_3 C4_3 H4_3 120.2 . . ?
C4_3 C5_3 C6_3 120.6(3) . . ?
C4_3 C5_3 H5_3 119.7 . . ?
C6_3 C5_3 H5_3 119.7 . . ?
C5_3 C6_3 C1_3 120.5(3) . . ?
C5_3 C6_3 H6_3 119.7 . . ?
C1_3 C6_3 H6_3 119.7 . . ?
C6_4 C1_4 C2_4 118.7(3) . . ?
C6_4 C1_4 C2_1 121.1(3) . . ?
C2_4 C1_4 C2_1 119.9(3) . . ?
C3_4 C2_4 C1_4 120.9(3) . . ?
C3_4 C2_4 H2_4 119.6 . . ?
C1_4 C2_4 H2_4 119.6 . . ?
C2_4 C3_4 C4_4 119.8(4) . . ?
C2_4 C3_4 H3_4 120.1 . . ?
C4_4 C3_4 H3_4 120.1 . . ?
C5_4 C4_4 C3_4 119.5(3) . . ?
C5_4 C4_4 H4_4 120.3 . . ?
C3_4 C4_4 H4_4 120.3 . . ?
C4_4 C5_4 C6_4 120.9(4) . . ?
C4_4 C5_4 H5_4 119.6 . . ?
C6_4 C5_4 H5_4 119.6 . . ?
C5_4 C6_4 C1_4 120.2(4) . . ?
C5_4 C6_4 H6_4 119.9 . . ?
C1_4 C6_4 H6_4 119.9 . . ?
C2_5 C1_5 C6_5 117.8(3) . . ?
C2_5 C1_5 C3_1 121.7(3) . . ?
C6_5 C1_5 C3_1 120.4(3) . . ?
C3_5 C2_5 C1_5 121.4(3) . . ?
C3_5 C2_5 H2_5 119.3 . . ?
C1_5 C2_5 H2_5 119.3 . . ?
C4_5 C3_5 C2_5 119.6(3) . . ?
C4_5 C3_5 H3_5 120.2 . . ?
C2_5 C3_5 H3_5 120.2 . . ?
C3_5 C4_5 C5_5 120.4(3) . . ?
C3_5 C4_5 H4_5 119.8 . . ?
C5_5 C4_5 H4_5 119.8 . . ?
C4_5 C5_5 C6_5 120.1(3) . . ?
C4_5 C5_5 H5_5 119.9 . . ?
C6_5 C5_5 H5_5 119.9 . . ?
C5_5 C6_5 C1_5 120.7(3) . . ?
C5_5 C6_5 H6_5 119.6 . . ?
C1_5 C6_5 H6_5 119.6 . . ?
C6_6 C1_6 C2_6 118.9(3) . . ?
C6_6 C1_6 C4_1 120.9(3) . . ?
C2_6 C1_6 C4_1 120.1(3) . . ?
C3_6 C2_6 C1_6 120.3(4) . . ?
C3_6 C2_6 H2_6 119.8 . . ?
C1_6 C2_6 H2_6 119.8 . . ?
C4_6 C3_6 C2_6 120.6(4) . . ?
C4_6 C3_6 H3_6 119.7 . . ?
C2_6 C3_6 H3_6 119.7 . . ?
C3_6 C4_6 C5_6 120.1(4) . . ?
C3_6 C4_6 H4_6 119.9 . . ?
C5_6 C4_6 H4_6 119.9 . . ?
C4_6 C5_6 C6_6 119.5(4) . . ?
C4_6 C5_6 H5_6 120.2 . . ?
C6_6 C5_6 H5_6 120.2 . . ?
C1_6 C6_6 C5_6 120.4(4) . . ?
C1_6 C6_6 H6_6 119.8 . . ?
C5_6 C6_6 H6_6 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1_1 B1_1 C1_1 C2_1 1.7(5) . . . . ?
C1_2 B1_1 C1_1 C2_1 -174.5(3) . . . . ?
N1_1 B1_1 C1_1 C1_3 179.7(3) . . . . ?
C1_2 B1_1 C1_1 C1_3 3.6(5) . . . . ?
B1_1 C1_1 C2_1 C3_1 -3.8(5) . . . . ?
C1_3 C1_1 C2_1 C3_1 178.1(3) . . . . ?
B1_1 C1_1 C2_1 C1_4 172.7(3) . . . . ?
C1_3 C1_1 C2_1 C1_4 -5.4(5) . . . . ?
C1_1 C2_1 C3_1 C4_1 3.4(5) . . . . ?
C1_4 C2_1 C3_1 C4_1 -173.2(3) . . . . ?
C1_1 C2_1 C3_1 C1_5 -175.8(3) . . . . ?
C1_4 C2_1 C3_1 C1_5 7.7(5) . . . . ?
C2_1 C3_1 C4_1 N1_1 -0.8(5) . . . . ?
C1_5 C3_1 C4_1 N1_1 178.4(3) . . . . ?
C2_1 C3_1 C4_1 C1_6 -179.4(3) . . . . ?
C1_5 C3_1 C4_1 C1_6 -0.3(5) . . . . ?
C3_1 C4_1 N1_1 B1_1 -1.3(5) . . . . ?
C1_6 C4_1 N1_1 B1_1 177.5(3) . . . . ?
C3_1 C4_1 N1_1 B2_1 177.7(3) . . . . ?
C1_6 C4_1 N1_1 B2_1 -3.5(4) . . . . ?
C1_1 B1_1 N1_1 C4_1 0.8(5) . . . . ?
C1_2 B1_1 N1_1 C4_1 177.3(3) . . . . ?
C1_1 B1_1 N1_1 B2_1 -178.1(3) . . . . ?
C1_2 B1_1 N1_1 B2_1 -1.7(5) . . . . ?
C4_1 N1_1 B2_1 C16_1 111.7(4) . . . . ?
B1_1 N1_1 B2_1 C16_1 -69.2(5) . . . . ?
C4_1 N1_1 B2_1 C5_1 -65.5(5) . . . . ?
B1_1 N1_1 B2_1 C5_1 113.5(4) . . . . ?
N1_1 B2_1 C5_1 C6_1 -4.1(6) . . . . ?
C16_1 B2_1 C5_1 C6_1 178.2(4) . . . . ?
N1_1 B2_1 C5_1 C10_1 177.5(3) . . . . ?
C16_1 B2_1 C5_1 C10_1 -0.2(3) . . . . ?
C10_1 C5_1 C6_1 C7_1 1.5(5) . . . . ?
B2_1 C5_1 C6_1 C7_1 -176.6(3) . . . . ?
C5_1 C6_1 C7_1 C8_1 -0.1(5) . . . . ?
C6_1 C7_1 C8_1 C9_1 -0.6(6) . . . . ?
C7_1 C8_1 C9_1 C10_1 0.0(6) . . . . ?
C8_1 C9_1 C10_1 C5_1 1.5(5) . . . . ?
C8_1 C9_1 C10_1 C11_1 179.9(3) . . . . ?
C6_1 C5_1 C10_1 C9_1 -2.2(5) . . . . ?
B2_1 C5_1 C10_1 C9_1 176.5(3) . . . . ?
C6_1 C5_1 C10_1 C11_1 179.1(3) . . . . ?
B2_1 C5_1 C10_1 C11_1 -2.3(4) . . . . ?
C9_1 C10_1 C11_1 C12_1 9.6(6) . . . . ?
C5_1 C10_1 C11_1 C12_1 -171.8(3) . . . . ?
C9_1 C10_1 C11_1 C16_1 -174.4(3) . . . . ?
C5_1 C10_1 C11_1 C16_1 4.2(4) . . . . ?
C16_1 C11_1 C12_1 C13_1 0.5(5) . . . . ?
C10_1 C11_1 C12_1 C13_1 176.1(3) . . . . ?
C11_1 C12_1 C13_1 C14_1 1.2(6) . . . . ?
C12_1 C13_1 C14_1 C15_1 -0.8(6) . . . . ?
C13_1 C14_1 C15_1 C16_1 -1.2(6) . . . . ?
C14_1 C15_1 C16_1 C11_1 2.8(5) . . . . ?
C14_1 C15_1 C16_1 B2_1 -170.2(4) . . . . ?
C12_1 C11_1 C16_1 C15_1 -2.5(5) . . . . ?
C10_1 C11_1 C16_1 C15_1 -178.8(3) . . . . ?
C12_1 C11_1 C16_1 B2_1 172.2(3) . . . . ?
C10_1 C11_1 C16_1 B2_1 -4.1(4) . . . . ?
N1_1 B2_1 C16_1 C15_1 -1.5(6) . . . . ?
C5_1 B2_1 C16_1 C15_1 176.2(3) . . . . ?
N1_1 B2_1 C16_1 C11_1 -175.1(3) . . . . ?
C5_1 B2_1 C16_1 C11_1 2.6(3) . . . . ?
N1_1 B1_1 C1_2 C6_2 122.0(4) . . . . ?
C1_1 B1_1 C1_2 C6_2 -61.8(5) . . . . ?
N1_1 B1_1 C1_2 C2_2 -55.4(4) . . . . ?
C1_1 B1_1 C1_2 C2_2 120.8(4) . . . . ?
C6_2 C1_2 C2_2 C3_2 -0.9(5) . . . . ?
B1_1 C1_2 C2_2 C3_2 176.6(3) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.7(5) . . . . ?
C2_2 C3_2 C4_2 C5_2 1.1(5) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.2(6) . . . . ?
C4_2 C5_2 C6_2 C1_2 -1.8(5) . . . . ?
C2_2 C1_2 C6_2 C5_2 2.1(5) . . . . ?
B1_1 C1_2 C6_2 C5_2 -175.4(3) . . . . ?
C2_1 C1_1 C1_3 C2_3 113.3(4) . . . . ?
B1_1 C1_1 C1_3 C2_3 -64.8(5) . . . . ?
C2_1 C1_1 C1_3 C6_3 -63.1(5) . . . . ?
B1_1 C1_1 C1_3 C6_3 118.8(4) . . . . ?
C6_3 C1_3 C2_3 C3_3 1.4(5) . . . . ?
C1_1 C1_3 C2_3 C3_3 -175.1(3) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.7(6) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.4(6) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.7(6) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.0(6) . . . . ?
C2_3 C1_3 C6_3 C5_3 -1.0(5) . . . . ?
C1_1 C1_3 C6_3 C5_3 175.5(3) . . . . ?
C1_1 C2_1 C1_4 C6_4 117.4(4) . . . . ?
C3_1 C2_1 C1_4 C6_4 -66.0(4) . . . . ?
C1_1 C2_1 C1_4 C2_4 -68.9(4) . . . . ?
C3_1 C2_1 C1_4 C2_4 107.7(4) . . . . ?
C6_4 C1_4 C2_4 C3_4 3.0(5) . . . . ?
C2_1 C1_4 C2_4 C3_4 -170.8(3) . . . . ?
C1_4 C2_4 C3_4 C4_4 -1.1(5) . . . . ?
C2_4 C3_4 C4_4 C5_4 -2.2(6) . . . . ?
C3_4 C4_4 C5_4 C6_4 3.7(6) . . . . ?
C4_4 C5_4 C6_4 C1_4 -1.8(6) . . . . ?
C2_4 C1_4 C6_4 C5_4 -1.6(5) . . . . ?
C2_1 C1_4 C6_4 C5_4 172.2(3) . . . . ?
C4_1 C3_1 C1_5 C2_5 121.6(4) . . . . ?
C2_1 C3_1 C1_5 C2_5 -59.3(4) . . . . ?
C4_1 C3_1 C1_5 C6_5 -61.7(4) . . . . ?
C2_1 C3_1 C1_5 C6_5 117.4(3) . . . . ?
C6_5 C1_5 C2_5 C3_5 -0.3(4) . . . . ?
C3_1 C1_5 C2_5 C3_5 176.4(3) . . . . ?
C1_5 C2_5 C3_5 C4_5 -0.8(5) . . . . ?
C2_5 C3_5 C4_5 C5_5 1.5(4) . . . . ?
C3_5 C4_5 C5_5 C6_5 -1.0(5) . . . . ?
C4_5 C5_5 C6_5 C1_5 -0.1(5) . . . . ?
C2_5 C1_5 C6_5 C5_5 0.8(4) . . . . ?
C3_1 C1_5 C6_5 C5_5 -176.0(3) . . . . ?
C3_1 C4_1 C1_6 C6_6 118.4(4) . . . . ?
N1_1 C4_1 C1_6 C6_6 -60.3(4) . . . . ?
C3_1 C4_1 C1_6 C2_6 -64.0(5) . . . . ?
N1_1 C4_1 C1_6 C2_6 117.2(3) . . . . ?
C6_6 C1_6 C2_6 C3_6 2.0(5) . . . . ?
C4_1 C1_6 C2_6 C3_6 -175.6(3) . . . . ?
C1_6 C2_6 C3_6 C4_6 -1.2(5) . . . . ?
C2_6 C3_6 C4_6 C5_6 -0.9(6) . . . . ?
C3_6 C4_6 C5_6 C6_6 2.0(6) . . . . ?
C2_6 C1_6 C6_6 C5_6 -0.8(5) . . . . ?
C4_1 C1_6 C6_6 C5_6 176.7(3) . . . . ?
C4_6 C5_6 C6_6 C1_6 -1.2(5) . . . . ?

_refine_diff_density_max         0.280
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_AnLa110_AnLa_a
_database_code_depnum_ccdc_archive 'CCDC 2301168'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2023-12-06 downloaded from the CCDC.
;
_audit_creation_method           'CIF-fill 1.3i (K.Radacki, 2005-22)'
_audit_creation_date             2022-08-11
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C80 H58 B4 N2'
_chemical_formula_sum            'C80 H58 B4 N2'
_chemical_formula_weight         1090.52
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'
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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'


_cell_length_a                   12.76130(10)
_cell_length_b                   12.1923(2)
_cell_length_c                   18.9650(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.8480(10)
_cell_angle_gamma                90
_cell_volume                     2949.22(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18183
_cell_measurement_theta_min      4.1020
_cell_measurement_theta_max      74.8480

_exptl_crystal_description       block
_exptl_crystal_colour            'intense yellow'
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystalls were grown from saturated solution of benzene . For data 
 collection the crystal was immersed in a film of perfluoropolyether oil, 
 mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 1 0.0547
0 0 1 0.0418
0 0 -1 0.0623
-1 1 -1 0.0685
-1 1 0 0.0697
0 -1 1 0.0595
0 1 -1 0.0931
1 -1 -1 0.0698
0 -1 -1 0.0735
0 1 1 0.0970
-1 -1 -1 0.0505
1 1 1 0.0966
-1 0 0 0.0268
1 0 0 0.0496
-1 0 -1 0.0105
1 0 1 0.0363

_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.974
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     99.00 133.00   0.50    0.17    --   85.25  41.00  56.68   68
  2  ω     97.00 122.00   0.50    0.17    --   85.25  36.00  36.83   50
  3  ω     96.00 132.00   0.50    0.17    --   85.25  29.00  24.55   72
  4  ω     99.00 134.00   0.50    0.17    --   85.25  49.00 -27.74   70
  5  ω     94.00 120.00   0.50    0.17    --   85.25  18.00-108.06   52
  6  ω     46.00 133.00   0.50    0.17    --   82.31  15.00-150.00  174
  7  ω     43.00  68.00   0.50    0.17    --   85.25 -71.00 -10.60   50
  8  ω     43.00  69.00   0.50    0.17    --   85.25 -71.00   5.54   52
  9  ω    107.00 132.00   0.50    0.17    --   85.25 124.00   1.12   50
 10  ω     45.00  70.00   0.50    0.17    --   85.25 -75.00-146.86   50
 11  ω     39.00  83.00   0.50    0.17    --   85.25-139.00 -15.54   88
 12  ω     39.00 101.00   0.50    0.17    --   85.25-134.00-118.93  124
 13  ω     52.00  78.00   0.50    0.17    --   85.25-126.00 105.79   52
 14  ω     38.00  86.00   0.50    0.17    --   85.25-130.00 133.93   96
 15  ω     39.00  65.00   0.50    0.17    --   85.25-138.00 159.68   52
 16  ω     81.00 107.00   0.50    0.17    --   85.25-138.00 159.68   52
 17  ω     43.00  93.00   0.50    0.17    --   85.25-114.00 -25.55  100
 18  ω     40.00  90.00   0.50    0.17    --   82.31 -95.00   0.00  100
 19  ω     66.00  92.00   0.50    0.17    --   85.25 -98.00 -26.83   52
 20  ω     46.00  77.00   0.50    0.17    --   85.25-104.00 -72.16   62
 21  ω     41.00  82.00   0.50    0.17    --   85.25-100.00 -97.74   82
 22  ω     64.00  91.00   0.50    0.17    --   85.25 -92.00-142.63   54
 23  ω     52.00  78.00   0.50    0.17    --   85.25 -95.00-154.14   52
 24  ω     63.00  89.00   0.50    0.17    --   85.25 -91.00 -14.46   52
 25  ω     47.00  79.00   0.50    0.17    --   85.25 -93.00 146.54   64
 26  ω   -121.00 -81.00   0.50    0.17    --  -70.00 -36.00  38.55   80
 27  ω   -117.00 -85.00   0.50    0.17    --  -70.00 -58.00 140.39   64
 28  ω   -106.00 -71.00   0.50    0.17    --  -58.00 -51.00   7.39   70
 29  ω   -111.00 -76.00   0.50    0.17    --  -62.00 -49.00-132.06   70
 30  ω   -120.00 -86.00   0.50    0.17    --  -74.00 -60.00 -98.84   68
 31  ω   -115.00 -80.00   0.50    0.17    --  -66.00 -47.00-162.93   70
 32  ω    -95.00 -60.00   0.50    0.17    --  -46.00 -47.00 -65.54   70
 33  ω   -116.00 -79.00   0.50    0.17    --  -66.00 -44.00 -73.71   74
 34  ω    -88.00 -14.00   0.50    0.17    --  -60.19 126.00 -60.00  148
 35  ω   -107.00 -72.00   0.50    0.17    --  -58.00 -48.00 151.57   70
 36  ω   -126.00 -93.00   0.50    0.17    --  -79.50-120.00 134.63   66
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0651494000
_diffrn_orient_matrix_UB_12      0.0989471000
_diffrn_orient_matrix_UB_13      -0.0238499000
_diffrn_orient_matrix_UB_21      0.0665578000
_diffrn_orient_matrix_UB_22      -0.0062655000
_diffrn_orient_matrix_UB_23      0.0690720000
_diffrn_orient_matrix_UB_31      0.0768431000
_diffrn_orient_matrix_UB_32      -0.0784039000
_diffrn_orient_matrix_UB_33      -0.0355682000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            31837
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.115
_diffrn_reflns_theta_max         75.127
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6032
_reflns_number_gt                5067
_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 1.171.42.58a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
The azaborinine ring was modelled as flip-disordered in the BNCPh unit in a 68:32 ratio.
The disordered phenyl ring (RESI 6 and 61 PH) was idealized using AFIX 66.
ADPs within this disorder were restrained with SIMU 0.005. 

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+0.9693P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6032
_refine_ls_number_parameters     437
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1016
_refine_ls_wR_factor_gt          0.0970
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
N1_1 N 0.70616(8) 0.50875(9) 0.42952(6) 0.0264(2) Uani 1 1 d . U . . .
B1_11 B 0.7739(7) 0.4220(12) 0.4252(7) 0.0256(10) Uani 0.678(10) 1 d . U P A 1
C4_11 C 0.7291(5) 0.6161(4) 0.4004(4) 0.0240(8) Uani 0.678(10) 1 d . U P A 1
C4_12 C 0.7888(13) 0.422(2) 0.4207(12) 0.0240(17) Uani 0.322(10) 1 d . U P A 2
B1_12 B 0.7225(14) 0.5987(12) 0.4051(10) 0.0255(13) Uani 0.322(10) 1 d . U P A
2
C1_1 C 0.87579(10) 0.44128(11) 0.38379(7) 0.0287(3) Uani 1 1 d . . . . .
C2_1 C 0.89088(9) 0.54351(11) 0.35236(7) 0.0276(3) Uani 1 1 d . . . . .
B2_1 B 0.60321(11) 0.49820(12) 0.46663(8) 0.0263(3) Uani 1 1 d . . . . .
C3_1 C 0.81975(9) 0.63095(11) 0.36391(7) 0.0274(3) Uani 1 1 d . . . . .
C5_1 C 0.50626(9) 0.44695(10) 0.42728(7) 0.0262(3) Uani 1 1 d . . . . .
C6_1 C 0.51337(10) 0.40209(11) 0.35997(7) 0.0315(3) Uani 1 1 d . . . . .
H6_1 H 0.580104 0.396380 0.339479 0.038 Uiso 1 1 calc R U . . .
C7_1 C 0.42496(11) 0.36554(12) 0.32218(7) 0.0347(3) Uani 1 1 d . . . . .
H7_1 H 0.431400 0.335888 0.276202 0.042 Uiso 1 1 calc R U . . .
C8_1 C 0.32750(11) 0.37255(12) 0.35189(7) 0.0343(3) Uani 1 1 d . . . . .
H8_1 H 0.266819 0.347872 0.326239 0.041 Uiso 1 1 calc R U . . .
C9_1 C 0.31851(10) 0.41559(11) 0.41903(7) 0.0313(3) Uani 1 1 d . . . . .
H9_1 H 0.251343 0.419399 0.439084 0.038 Uiso 1 1 calc R U . . .
C10_1 C 0.40611(9) 0.45353(10) 0.45793(7) 0.0266(3) Uani 1 1 d . . . . .
C1_2 C 0.75962(9) 0.30816(12) 0.45921(7) 0.0319(3) Uani 1 1 d . . . . .
C2_2 C 0.77005(10) 0.29544(13) 0.53224(8) 0.0369(3) Uani 1 1 d . . . . .
H2_2 H 0.772873 0.358765 0.561429 0.044 Uiso 1 1 calc R U . . .
C3_2 C 0.77638(11) 0.19254(14) 0.56316(9) 0.0430(4) Uani 1 1 d . . . . .
H3_2 H 0.786204 0.185957 0.612847 0.052 Uiso 1 1 calc R U . . .
C4_2 C 0.76837(12) 0.09938(14) 0.52163(9) 0.0460(4) Uani 1 1 d . . . . .
H4_2 H 0.773833 0.028761 0.542604 0.055 Uiso 1 1 calc R U . . .
C5_2 C 0.75235(12) 0.10961(13) 0.44930(9) 0.0453(4) Uani 1 1 d . . . . .
H5_2 H 0.743657 0.046006 0.420771 0.054 Uiso 1 1 calc R U . . .
C6_2 C 0.74904(11) 0.21254(13) 0.41875(8) 0.0384(3) Uani 1 1 d . . . . .
H6_2 H 0.739345 0.218534 0.369021 0.046 Uiso 1 1 calc R U . . .
C1_3 C 0.95411(10) 0.35071(11) 0.37679(7) 0.0311(3) Uani 1 1 d . . . . .
C2_3 C 0.99931(10) 0.30410(13) 0.43764(8) 0.0400(3) Uani 1 1 d . . . . .
H2_3 H 0.983249 0.333469 0.482413 0.048 Uiso 1 1 calc R U . . .
C3_3 C 1.06740(11) 0.21550(14) 0.43399(9) 0.0482(4) Uani 1 1 d . . . . .
H3_3 H 1.095854 0.183662 0.476131 0.058 Uiso 1 1 calc R U . . .
C4_3 C 1.09374(11) 0.17374(13) 0.36954(10) 0.0458(4) Uani 1 1 d . . . . .
H4_3 H 1.140335 0.113200 0.367013 0.055 Uiso 1 1 calc R U . . .
C5_3 C 1.05188(11) 0.22053(12) 0.30845(9) 0.0391(3) Uani 1 1 d . . . . .
H5_3 H 1.070728 0.192680 0.263822 0.047 Uiso 1 1 calc R U . . .
C6_3 C 0.98237(10) 0.30811(11) 0.31194(8) 0.0335(3) Uani 1 1 d . . . . .
H6_3 H 0.953831 0.339237 0.269601 0.040 Uiso 1 1 calc R U . . .
C1_4 C 0.97704(10) 0.56261(10) 0.30193(7) 0.0293(3) Uani 1 1 d . . . . .
C2_4 C 0.95015(11) 0.58601(11) 0.23173(7) 0.0347(3) Uani 1 1 d . . . . .
H2_4 H 0.878339 0.592627 0.217578 0.042 Uiso 1 1 calc R U . . .
C3_4 C 1.02675(13) 0.59978(13) 0.18221(9) 0.0486(4) Uani 1 1 d . . . . .
H3_4 H 1.007370 0.614113 0.134311 0.058 Uiso 1 1 calc R U . . .
C4_4 C 1.13077(14) 0.59260(14) 0.20275(11) 0.0584(5) Uani 1 1 d . . . . .
H4_4 H 1.183389 0.602763 0.169047 0.070 Uiso 1 1 calc R U . . .
C5_4 C 1.15898(12) 0.57074(13) 0.27198(12) 0.0541(5) Uani 1 1 d . . . . .
H5_4 H 1.231048 0.566581 0.285901 0.065 Uiso 1 1 calc R U . . .
C6_4 C 1.08244(10) 0.55463(12) 0.32189(9) 0.0385(3) Uani 1 1 d . . . . .
H6_4 H 1.102390 0.538243 0.369423 0.046 Uiso 1 1 calc R U . . .
C1_5 C 0.84431(10) 0.74524(11) 0.34076(7) 0.0278(3) Uani 1 1 d . . . . .
C2_5 C 0.77924(10) 0.80264(11) 0.29352(7) 0.0313(3) Uani 1 1 d . . . . .
H2_5 H 0.720345 0.766887 0.271947 0.038 Uiso 1 1 calc R U . . .
C3_5 C 0.79935(11) 0.91152(12) 0.27754(7) 0.0347(3) Uani 1 1 d . . . . .
H3_5 H 0.754493 0.949497 0.244890 0.042 Uiso 1 1 calc R U . . .
C4_5 C 0.88444(11) 0.96518(12) 0.30890(8) 0.0363(3) Uani 1 1 d . . . . .
H4_5 H 0.897143 1.040235 0.298772 0.044 Uiso 1 1 calc R U . . .
C5_5 C 0.95068(11) 0.90850(12) 0.35507(8) 0.0367(3) Uani 1 1 d . . . . .
H5_5 H 1.009596 0.944465 0.376464 0.044 Uiso 1 1 calc R U . . .
C6_5 C 0.93129(10) 0.79918(11) 0.37022(7) 0.0316(3) Uani 1 1 d . . . . .
H6_5 H 0.978147 0.760519 0.401206 0.038 Uiso 1 1 calc R U . . .
C1_6 C 0.6498(4) 0.6986(3) 0.4137(3) 0.0289(5) Uani 0.678(10) 1 d G U P A 1
C2_6 C 0.6701(3) 0.7781(3) 0.4648(2) 0.0383(7) Uani 0.678(10) 1 d G U P A 1
H2_6 H 0.734907 0.777947 0.490895 0.046 Uiso 0.678(10) 1 calc R U P A 1
C3_6 C 0.5954(3) 0.8580(3) 0.4779(2) 0.0420(7) Uani 0.678(10) 1 d G U P A 1
H3_6 H 0.609212 0.912382 0.512829 0.050 Uiso 0.678(10) 1 calc R U P A 1
C4_6 C 0.5005(3) 0.8583(3) 0.4398(2) 0.0457(8) Uani 0.678(10) 1 d G U P A 1
H4_6 H 0.449477 0.912872 0.448675 0.055 Uiso 0.678(10) 1 calc R U P A 1
C5_6 C 0.4803(3) 0.7787(4) 0.3886(2) 0.0433(7) Uani 0.678(10) 1 d G U P A 1
H5_6 H 0.415436 0.778926 0.362587 0.052 Uiso 0.678(10) 1 calc R U P A 1
C6_6 C 0.5550(4) 0.6989(4) 0.3756(3) 0.0347(7) Uani 0.678(10) 1 d G U P A 1
H6_6 H 0.541130 0.644489 0.340653 0.042 Uiso 0.678(10) 1 calc R U P A 1
C1_61 C 0.6374(8) 0.7076(7) 0.4105(6) 0.0339(10) Uani 0.322(10) 1 d G U P A 2
C2_61 C 0.6527(6) 0.7983(7) 0.4540(5) 0.0357(11) Uani 0.322(10) 1 d G U P A 2
H2_61 H 0.715758 0.805286 0.481656 0.043 Uiso 0.322(10) 1 calc R U P A 2
C3_61 C 0.5758(6) 0.8787(6) 0.4571(4) 0.0404(11) Uani 0.322(10) 1 d G U P A 2
H3_61 H 0.586253 0.940650 0.486897 0.048 Uiso 0.322(10) 1 calc R U P A 2
C4_61 C 0.4835(6) 0.8684(7) 0.4167(4) 0.0435(11) Uani 0.322(10) 1 d G U P A 2
H4_61 H 0.430931 0.923400 0.418804 0.052 Uiso 0.322(10) 1 calc R U P A 2
C5_61 C 0.4682(7) 0.7778(8) 0.3731(5) 0.0416(11) Uani 0.322(10) 1 d G U P A 2
H5_61 H 0.405113 0.770784 0.345471 0.050 Uiso 0.322(10) 1 calc R U P A 2
C6_61 C 0.5451(9) 0.6974(8) 0.3700(6) 0.0372(11) Uani 0.322(10) 1 d G U P A 2
H6_61 H 0.534616 0.635418 0.340230 0.045 Uiso 0.322(10) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1_1 B1_12 1.212(15) . ?
N1_1 B1_11 1.370(13) . ?
N1_1 C4_11 1.455(5) . ?
N1_1 C4_12 1.51(2) . ?
N1_1 B2_1 1.5158(16) . ?
B1_11 C1_2 1.544(14) . ?
B1_11 C1_1 1.558(9) . ?
C4_11 C3_1 1.378(7) . ?
C4_11 C1_6 1.455(7) . ?
C4_12 C1_1 1.352(17) . ?
C4_12 C1_2 1.62(2) . ?
B1_12 C3_1 1.538(16) . ?
B1_12 C1_61 1.721(18) . ?
C1_1 C2_1 1.3976(18) . ?
C1_1 C1_3 1.4981(18) . ?
C2_1 C3_1 1.4217(18) . ?
C2_1 C1_4 1.4986(17) . ?
B2_1 C5_1 1.5552(19) . ?
B2_1 C10_1 1.5552(19) 3_666 ?
C3_1 C1_5 1.4972(18) . ?
C5_1 C6_1 1.3943(18) . ?
C5_1 C10_1 1.4233(16) . ?
C6_1 C7_1 1.3903(19) . ?
C7_1 C8_1 1.3845(19) . ?
C8_1 C9_1 1.3854(19) . ?
C9_1 C10_1 1.3981(17) . ?
C1_2 C2_2 1.396(2) . ?
C1_2 C6_2 1.400(2) . ?
C2_2 C3_2 1.386(2) . ?
C3_2 C4_2 1.384(2) . ?
C4_2 C5_2 1.386(2) . ?
C5_2 C6_2 1.382(2) . ?
C1_3 C6_3 1.3932(19) . ?
C1_3 C2_3 1.394(2) . ?
C2_3 C3_3 1.390(2) . ?
C3_3 C4_3 1.376(2) . ?
C4_3 C5_3 1.383(2) . ?
C5_3 C6_3 1.391(2) . ?
C1_4 C6_4 1.3888(18) . ?
C1_4 C2_4 1.394(2) . ?
C2_4 C3_4 1.3874(19) . ?
C3_4 C4_4 1.374(3) . ?
C4_4 C5_4 1.376(3) . ?
C5_4 C6_4 1.396(2) . ?
C1_5 C2_5 1.3907(18) . ?
C1_5 C6_5 1.3916(18) . ?
C2_5 C3_5 1.387(2) . ?
C3_5 C4_5 1.385(2) . ?
C4_5 C5_5 1.383(2) . ?
C5_5 C6_5 1.387(2) . ?
C1_6 C2_6 1.3900 . ?
C1_6 C6_6 1.3900 . ?
C2_6 C3_6 1.3900 . ?
C3_6 C4_6 1.3900 . ?
C4_6 C5_6 1.3900 . ?
C5_6 C6_6 1.3900 . ?
C1_61 C2_61 1.3900 . ?
C1_61 C6_61 1.3900 . ?
C2_61 C3_61 1.3900 . ?
C3_61 C4_61 1.3900 . ?
C4_61 C5_61 1.3900 . ?
C5_61 C6_61 1.3900 . ?

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
B1_11 N1_1 C4_11 122.4(5) . . ?
B1_12 N1_1 C4_12 117.7(11) . . ?
B1_12 N1_1 B2_1 114.7(8) . . ?
B1_11 N1_1 B2_1 121.4(5) . . ?
C4_11 N1_1 B2_1 116.2(3) . . ?
C4_12 N1_1 B2_1 127.7(8) . . ?
N1_1 B1_11 C1_2 125.8(6) . . ?
N1_1 B1_11 C1_1 116.9(9) . . ?
C1_2 B1_11 C1_1 117.3(8) . . ?
C3_1 C4_11 C1_6 126.6(4) . . ?
C3_1 C4_11 N1_1 119.4(5) . . ?
C1_6 C4_11 N1_1 114.0(5) . . ?
C1_1 C4_12 N1_1 121.5(17) . . ?
C1_1 C4_12 C1_2 126.2(15) . . ?
N1_1 C4_12 C1_2 112.3(10) . . ?
N1_1 B1_12 C3_1 125.3(12) . . ?
N1_1 B1_12 C1_61 124.0(12) . . ?
C3_1 B1_12 C1_61 110.7(10) . . ?
C4_12 C1_1 C2_1 120.3(10) . . ?
C4_12 C1_1 C1_3 118.5(10) . . ?
C2_1 C1_1 C1_3 121.20(11) . . ?
C2_1 C1_1 B1_11 118.6(6) . . ?
C1_3 C1_1 B1_11 120.2(6) . . ?
C1_1 C2_1 C3_1 120.37(11) . . ?
C1_1 C2_1 C1_4 121.65(11) . . ?
C3_1 C2_1 C1_4 117.84(11) . . ?
N1_1 B2_1 C5_1 119.95(11) . . ?
N1_1 B2_1 C10_1 119.22(11) . 3_666 ?
C5_1 B2_1 C10_1 120.69(11) . 3_666 ?
C4_11 C3_1 C2_1 121.9(2) . . ?
C4_11 C3_1 C1_5 117.1(2) . . ?
C2_1 C3_1 C1_5 120.79(11) . . ?
C2_1 C3_1 B1_12 114.6(6) . . ?
C1_5 C3_1 B1_12 124.5(6) . . ?
C6_1 C5_1 C10_1 118.80(11) . . ?
C6_1 C5_1 B2_1 121.52(11) . . ?
C10_1 C5_1 B2_1 119.49(11) . . ?
C7_1 C6_1 C5_1 121.47(12) . . ?
C8_1 C7_1 C6_1 119.68(13) . . ?
C7_1 C8_1 C9_1 119.97(12) . . ?
C8_1 C9_1 C10_1 121.45(12) . . ?
C9_1 C10_1 C5_1 118.63(11) . . ?
C9_1 C10_1 B2_1 121.80(11) . 3_666 ?
C5_1 C10_1 B2_1 119.57(11) . 3_666 ?
C2_2 C1_2 C6_2 117.12(14) . . ?
C2_2 C1_2 B1_11 120.4(5) . . ?
C6_2 C1_2 B1_11 122.0(5) . . ?
C2_2 C1_2 C4_12 121.9(9) . . ?
C6_2 C1_2 C4_12 119.1(8) . . ?
C3_2 C2_2 C1_2 121.51(14) . . ?
C4_2 C3_2 C2_2 119.99(15) . . ?
C3_2 C4_2 C5_2 119.68(16) . . ?
C6_2 C5_2 C4_2 119.88(15) . . ?
C5_2 C6_2 C1_2 121.68(15) . . ?
C6_3 C1_3 C2_3 117.82(13) . . ?
C6_3 C1_3 C1_1 123.05(12) . . ?
C2_3 C1_3 C1_1 119.10(13) . . ?
C3_3 C2_3 C1_3 121.22(15) . . ?
C4_3 C3_3 C2_3 120.20(15) . . ?
C3_3 C4_3 C5_3 119.52(15) . . ?
C4_3 C5_3 C6_3 120.42(15) . . ?
C5_3 C6_3 C1_3 120.78(14) . . ?
C6_4 C1_4 C2_4 118.77(13) . . ?
C6_4 C1_4 C2_1 122.62(13) . . ?
C2_4 C1_4 C2_1 118.58(11) . . ?
C3_4 C2_4 C1_4 120.94(14) . . ?
C4_4 C3_4 C2_4 119.72(17) . . ?
C3_4 C4_4 C5_4 120.22(14) . . ?
C4_4 C5_4 C6_4 120.47(15) . . ?
C1_4 C6_4 C5_4 119.86(16) . . ?
C2_5 C1_5 C6_5 118.21(12) . . ?
C2_5 C1_5 C3_1 122.07(12) . . ?
C6_5 C1_5 C3_1 119.60(12) . . ?
C3_5 C2_5 C1_5 120.76(13) . . ?
C4_5 C3_5 C2_5 120.40(13) . . ?
C5_5 C4_5 C3_5 119.38(13) . . ?
C4_5 C5_5 C6_5 120.12(13) . . ?
C5_5 C6_5 C1_5 121.08(13) . . ?
C2_6 C1_6 C6_6 120.0 . . ?
C2_6 C1_6 C4_11 119.3(4) . . ?
C6_6 C1_6 C4_11 120.7(4) . . ?
C3_6 C2_6 C1_6 120.0 . . ?
C2_6 C3_6 C4_6 120.0 . . ?
C3_6 C4_6 C5_6 120.0 . . ?
C6_6 C5_6 C4_6 120.0 . . ?
C5_6 C6_6 C1_6 120.0 . . ?
C2_61 C1_61 C6_61 120.0 . . ?
C2_61 C1_61 B1_12 124.9(9) . . ?
C6_61 C1_61 B1_12 115.1(8) . . ?
C1_61 C2_61 C3_61 120.0 . . ?
C4_61 C3_61 C2_61 120.0 . . ?
C5_61 C4_61 C3_61 120.0 . . ?
C4_61 C5_61 C6_61 120.0 . . ?
C5_61 C6_61 C1_61 120.0 . . ?

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
C4_11 N1_1 B1_11 C1_2 175.2(7) . . . . ?
B2_1 N1_1 B1_11 C1_2 -3.6(13) . . . . ?
C4_11 N1_1 B1_11 C1_1 -3.0(12) . . . . ?
B2_1 N1_1 B1_11 C1_1 178.2(5) . . . . ?
B1_11 N1_1 C4_11 C3_1 3.2(9) . . . . ?
B2_1 N1_1 C4_11 C3_1 -177.9(4) . . . . ?
B1_11 N1_1 C4_11 C1_6 -176.9(7) . . . . ?
B2_1 N1_1 C4_11 C1_6 1.9(6) . . . . ?
B1_12 N1_1 C4_12 C1_1 -3(2) . . . . ?
B2_1 N1_1 C4_12 C1_1 177.4(10) . . . . ?
B1_12 N1_1 C4_12 C1_2 177.0(13) . . . . ?
B2_1 N1_1 C4_12 C1_2 -2.3(19) . . . . ?
C4_12 N1_1 B1_12 C3_1 2(2) . . . . ?
B2_1 N1_1 B1_12 C3_1 -178.9(11) . . . . ?
C4_12 N1_1 B1_12 C1_61 -179.8(14) . . . . ?
B2_1 N1_1 B1_12 C1_61 -0.4(19) . . . . ?
N1_1 C4_12 C1_1 C2_1 0(2) . . . . ?
C1_2 C4_12 C1_1 C2_1 179.3(12) . . . . ?
N1_1 C4_12 C1_1 C1_3 -179.6(11) . . . . ?
C1_2 C4_12 C1_1 C1_3 0(2) . . . . ?
N1_1 B1_11 C1_1 C2_1 -1.6(11) . . . . ?
C1_2 B1_11 C1_1 C2_1 180.0(5) . . . . ?
N1_1 B1_11 C1_1 C1_3 179.8(6) . . . . ?
C1_2 B1_11 C1_1 C1_3 1.4(11) . . . . ?
C4_12 C1_1 C2_1 C3_1 5.5(12) . . . . ?
C1_3 C1_1 C2_1 C3_1 -175.31(12) . . . . ?
B1_11 C1_1 C2_1 C3_1 6.1(6) . . . . ?
C4_12 C1_1 C2_1 C1_4 -170.2(11) . . . . ?
C1_3 C1_1 C2_1 C1_4 8.97(19) . . . . ?
B1_11 C1_1 C2_1 C1_4 -169.6(6) . . . . ?
B1_12 N1_1 B2_1 C5_1 98.5(10) . . . . ?
B1_11 N1_1 B2_1 C5_1 -81.8(7) . . . . ?
C4_11 N1_1 B2_1 C5_1 99.3(3) . . . . ?
C4_12 N1_1 B2_1 C5_1 -82.2(11) . . . . ?
B1_12 N1_1 B2_1 C10_1 -77.2(10) . . . 3_666 ?
B1_11 N1_1 B2_1 C10_1 102.4(7) . . . 3_666 ?
C4_11 N1_1 B2_1 C10_1 -76.4(3) . . . 3_666 ?
C4_12 N1_1 B2_1 C10_1 102.1(11) . . . 3_666 ?
C1_6 C4_11 C3_1 C2_1 -178.3(5) . . . . ?
N1_1 C4_11 C3_1 C2_1 1.5(7) . . . . ?
C1_6 C4_11 C3_1 C1_5 5.6(8) . . . . ?
N1_1 C4_11 C3_1 C1_5 -174.6(4) . . . . ?
C1_1 C2_1 C3_1 C4_11 -6.2(4) . . . . ?
C1_4 C2_1 C3_1 C4_11 169.7(4) . . . . ?
C1_1 C2_1 C3_1 C1_5 169.73(12) . . . . ?
C1_4 C2_1 C3_1 C1_5 -14.39(18) . . . . ?
C1_1 C2_1 C3_1 B1_12 -6.7(8) . . . . ?
C1_4 C2_1 C3_1 B1_12 169.2(8) . . . . ?
N1_1 B1_12 C3_1 C2_1 3(2) . . . . ?
C1_61 B1_12 C3_1 C2_1 -175.6(8) . . . . ?
N1_1 B1_12 C3_1 C1_5 -173.2(12) . . . . ?
C1_61 B1_12 C3_1 C1_5 8.2(16) . . . . ?
N1_1 B2_1 C5_1 C6_1 5.11(19) . . . . ?
C10_1 B2_1 C5_1 C6_1 -179.22(12) 3_666 . . . ?
N1_1 B2_1 C5_1 C10_1 -169.79(11) . . . . ?
C10_1 B2_1 C5_1 C10_1 5.9(2) 3_666 . . . ?
C10_1 C5_1 C6_1 C7_1 1.0(2) . . . . ?
B2_1 C5_1 C6_1 C7_1 -173.96(13) . . . . ?
C5_1 C6_1 C7_1 C8_1 -0.6(2) . . . . ?
C6_1 C7_1 C8_1 C9_1 -0.2(2) . . . . ?
C7_1 C8_1 C9_1 C10_1 0.6(2) . . . . ?
C8_1 C9_1 C10_1 C5_1 -0.2(2) . . . . ?
C8_1 C9_1 C10_1 B2_1 -179.91(13) . . . 3_666 ?
C6_1 C5_1 C10_1 C9_1 -0.56(19) . . . . ?
B2_1 C5_1 C10_1 C9_1 174.48(12) . . . . ?
C6_1 C5_1 C10_1 B2_1 179.15(12) . . . 3_666 ?
B2_1 C5_1 C10_1 B2_1 -5.8(2) . . . 3_666 ?
N1_1 B1_11 C1_2 C2_2 -70.8(11) . . . . ?
C1_1 B1_11 C1_2 C2_2 107.5(8) . . . . ?
N1_1 B1_11 C1_2 C6_2 117.3(10) . . . . ?
C1_1 B1_11 C1_2 C6_2 -64.4(9) . . . . ?
C1_1 C4_12 C1_2 C2_2 104.2(18) . . . . ?
N1_1 C4_12 C1_2 C2_2 -76.1(14) . . . . ?
C1_1 C4_12 C1_2 C6_2 -60(2) . . . . ?
N1_1 C4_12 C1_2 C6_2 120.2(12) . . . . ?
C6_2 C1_2 C2_2 C3_2 3.99(19) . . . . ?
B1_11 C1_2 C2_2 C3_2 -168.3(4) . . . . ?
C4_12 C1_2 C2_2 C3_2 -160.0(7) . . . . ?
C1_2 C2_2 C3_2 C4_2 -2.5(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.0(2) . . . . ?
C3_2 C4_2 C5_2 C6_2 2.8(2) . . . . ?
C4_2 C5_2 C6_2 C1_2 -1.2(2) . . . . ?
C2_2 C1_2 C6_2 C5_2 -2.2(2) . . . . ?
B1_11 C1_2 C6_2 C5_2 169.9(4) . . . . ?
C4_12 C1_2 C6_2 C5_2 162.3(7) . . . . ?
C4_12 C1_1 C1_3 C6_3 120.2(11) . . . . ?
C2_1 C1_1 C1_3 C6_3 -58.95(18) . . . . ?
B1_11 C1_1 C1_3 C6_3 119.6(6) . . . . ?
C4_12 C1_1 C1_3 C2_3 -57.9(11) . . . . ?
C2_1 C1_1 C1_3 C2_3 122.85(14) . . . . ?
B1_11 C1_1 C1_3 C2_3 -58.6(6) . . . . ?
C6_3 C1_3 C2_3 C3_3 -2.3(2) . . . . ?
C1_1 C1_3 C2_3 C3_3 176.01(13) . . . . ?
C1_3 C2_3 C3_3 C4_3 1.7(2) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.1(2) . . . . ?
C3_3 C4_3 C5_3 C6_3 -1.0(2) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.4(2) . . . . ?
C2_3 C1_3 C6_3 C5_3 1.23(19) . . . . ?
C1_1 C1_3 C6_3 C5_3 -176.99(12) . . . . ?
C1_1 C2_1 C1_4 C6_4 -63.83(18) . . . . ?
C3_1 C2_1 C1_4 C6_4 120.34(14) . . . . ?
C1_1 C2_1 C1_4 C2_4 114.16(14) . . . . ?
C3_1 C2_1 C1_4 C2_4 -61.67(16) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.8(2) . . . . ?
C2_1 C1_4 C2_4 C3_4 -177.24(13) . . . . ?
C1_4 C2_4 C3_4 C4_4 -1.4(2) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.7(3) . . . . ?
C3_4 C4_4 C5_4 C6_4 0.6(3) . . . . ?
C2_4 C1_4 C6_4 C5_4 0.4(2) . . . . ?
C2_1 C1_4 C6_4 C5_4 178.42(13) . . . . ?
C4_4 C5_4 C6_4 C1_4 -1.1(2) . . . . ?
C4_11 C3_1 C1_5 C2_5 -62.7(4) . . . . ?
C2_1 C3_1 C1_5 C2_5 121.21(14) . . . . ?
B1_12 C3_1 C1_5 C2_5 -62.7(9) . . . . ?
C4_11 C3_1 C1_5 C6_5 113.3(4) . . . . ?
C2_1 C3_1 C1_5 C6_5 -62.79(17) . . . . ?
B1_12 C3_1 C1_5 C6_5 113.3(9) . . . . ?
C6_5 C1_5 C2_5 C3_5 -1.45(18) . . . . ?
C3_1 C1_5 C2_5 C3_5 174.60(12) . . . . ?
C1_5 C2_5 C3_5 C4_5 -0.48(19) . . . . ?
C2_5 C3_5 C4_5 C5_5 1.5(2) . . . . ?
C3_5 C4_5 C5_5 C6_5 -0.6(2) . . . . ?
C4_5 C5_5 C6_5 C1_5 -1.4(2) . . . . ?
C2_5 C1_5 C6_5 C5_5 2.38(19) . . . . ?
C3_1 C1_5 C6_5 C5_5 -173.77(12) . . . . ?
C3_1 C4_11 C1_6 C2_6 -75.7(8) . . . . ?
N1_1 C4_11 C1_6 C2_6 104.5(5) . . . . ?
C3_1 C4_11 C1_6 C6_6 103.8(6) . . . . ?
N1_1 C4_11 C1_6 C6_6 -76.0(6) . . . . ?
C6_6 C1_6 C2_6 C3_6 0.0 . . . . ?
C4_11 C1_6 C2_6 C3_6 179.5(5) . . . . ?
C1_6 C2_6 C3_6 C4_6 0.0 . . . . ?
C2_6 C3_6 C4_6 C5_6 0.0 . . . . ?
C3_6 C4_6 C5_6 C6_6 0.0 . . . . ?
C4_6 C5_6 C6_6 C1_6 0.0 . . . . ?
C2_6 C1_6 C6_6 C5_6 0.0 . . . . ?
C4_11 C1_6 C6_6 C5_6 -179.5(5) . . . . ?
N1_1 B1_12 C1_61 C2_61 106.7(15) . . . . ?
C3_1 B1_12 C1_61 C2_61 -74.6(15) . . . . ?
N1_1 B1_12 C1_61 C6_61 -69.7(18) . . . . ?
C3_1 B1_12 C1_61 C6_61 109.0(10) . . . . ?
C6_61 C1_61 C2_61 C3_61 0.0 . . . . ?
B1_12 C1_61 C2_61 C3_61 -176.3(11) . . . . ?
C1_61 C2_61 C3_61 C4_61 0.0 . . . . ?
C2_61 C3_61 C4_61 C5_61 0.0 . . . . ?
C3_61 C4_61 C5_61 C6_61 0.0 . . . . ?
C4_61 C5_61 C6_61 C1_61 0.0 . . . . ?
C2_61 C1_61 C6_61 C5_61 0.0 . . . . ?
B1_12 C1_61 C6_61 C5_61 176.6(10) . . . . ?

_refine_diff_density_max         0.172
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.037

####################################################################### 
# 
# 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_AnRe189_ref_a
_database_code_depnum_ccdc_archive 'CCDC 2301171'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2023-12-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_AnRe189_ref_a       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          8 Report
RESPONSE: reflections affected by beamstop
;
_audit_creation_method           'CIF-fill 1.3i (K.Radacki, 2005-22)'
_audit_creation_date             2022-08-23
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C46 H33 B3 Br N, 1.5(C6 H6)'
_chemical_formula_sum            'C55 H42 B3 Br N'
_chemical_formula_weight         829.23
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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                   12.4227(2)
_cell_length_b                   12.5117(2)
_cell_length_c                   15.8200(2)
_cell_angle_alpha                99.0550(10)
_cell_angle_beta                 95.7000(10)
_cell_angle_gamma                117.208(2)
_cell_volume                     2118.10(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    22217
_cell_measurement_theta_min      4.1050
_cell_measurement_theta_max      76.9190

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.464
_exptl_crystal_size_mid          0.365
_exptl_crystal_size_min          0.253
_exptl_absorpt_coefficient_mu    1.612
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.138
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystalls were grown from saturated solution. For data collection the 
 crystal was immersed in a film of perfluoropolyether oil, mounted on a 
 polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 
 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.1677
-1 -2 0 0.1506
8 -4 1 0.1941
7 -6 2 0.1904
-7 6 -2 0.2418
0 2 9 0.1176
-6 0 6 0.1390
1 -2 -9 0.1264
6 1 -1 0.1759
-3 5 7 0.1328
0 5 6 0.1231
2 -5 -6 0.1298
4 -5 -7 0.1564
-8 3 4 0.1725
0 -7 3 0.1568
0 7 -3 0.2083
4 -4 8 0.1828
-2 -5 7 0.1444
0 4 -10 0.1926

_diffrn_ambient_temperature      293(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     91.00 178.00   0.50    0.09    --  107.75  61.00  30.00  174
  2  ω     88.00 165.00   0.50    0.09    --  107.75  71.00  40.28  154
  3  ω     91.00 178.00   0.50    0.09    --  107.75  61.00 150.00  174
  4  ω     91.00 127.00   0.50    0.09    --  107.75  61.00 -60.00   72
  5  ω    136.00 169.00   0.50    0.09    --  107.75  61.00 -60.00   66
  6  ω     89.00 178.00   0.50    0.09    --  107.75  71.00-106.44  178
  7  ω     91.00 178.00   0.50    0.09    --  107.75  61.00-180.00  174
  8  ω     94.00 178.00   0.50    0.09    --  107.75  15.00-120.00  168
  9  ω    122.00 153.00   0.50    0.09    --  107.75  30.00 -60.00   62
 10  ω     94.00 178.00   0.50    0.09    --  107.75  15.00 -30.00  168
 11  ω    126.00 177.00   0.50    0.09    --  107.75  30.00  90.00  102
 12  ω    -26.00  28.00   0.50    0.05    --  -47.70  19.00 -60.00  108
 13  ω    -51.00 -14.00   0.50    0.09    --  -86.25  45.00 150.00   74
 14  ω    -42.00  26.00   0.50    0.05    --  -47.70  37.00  60.00  136
 15  ω    -51.00 -14.00   0.50    0.09    --  -86.25  45.00-120.00   74
 16  ω    -42.00  26.00   0.50    0.05    --  -47.70  37.00-180.00  136
 17  ω     86.00 129.00   0.50    0.09    --  107.75-149.00  44.95   86
 18  ω     83.00 110.00   0.50    0.09    --  107.75-125.00  90.00   54
 19  ω     35.00 112.00   0.50    0.09    --  107.75-125.00-120.00  154
 20  ω     87.00 112.00   0.50    0.09    --  107.75-125.00-150.00   50
 21  ω     37.00  67.00   0.50    0.09    --  107.75-125.00-180.00   60
 22  ω     45.00  71.00   0.50    0.09    --  107.75-125.00-150.00   52
 23  ω     70.00 102.00   0.50    0.09    --  107.75-125.00-180.00   64
 24  ω     35.00 112.00   0.50    0.09    --  107.75-125.00 -90.00  154
 25  ω     35.00 108.00   0.50    0.09    --  107.75-113.00 -39.78  146
 26  ω     36.00  65.00   0.50    0.09    --  107.75-106.00  22.21   58
 27  ω     82.00 107.00   0.50    0.09    --  107.75-106.00  22.21   50
 28  ω     35.00 106.00   0.50    0.09    --  107.75 -94.00   0.00  142
 29  ω      4.00  82.00   0.50    0.05    --   47.70-101.00 114.00  156
 30  ω     -1.00  81.00   0.50    0.05    --   47.70 -99.00   0.00  164
 31  ω     35.00 106.00   0.50    0.09    --  107.75-101.00 114.00  142
 32  ω     39.00 109.00   0.50    0.09    --  107.75-125.00 150.00  140
 33  ω     63.00  89.00   0.50    0.09    --  107.75 -94.00 150.00   52
 34  ω     36.00  97.00   0.50    0.09    --  107.75 -94.00  90.00  122
 35  ω     43.00  69.00   0.50    0.09    --  107.75 -94.00 -30.00   52
 36  ω     54.00  81.00   0.50    0.09    --  107.75 -94.00 -60.00   54
 37  ω     69.00 105.00   0.50    0.09    --  107.75 -94.00 -90.00   72
 38  ω     38.00 106.00   0.50    0.09    --  107.75 -94.00-180.00  136
 39  ω     36.00 105.00   0.50    0.09    --  107.75 -77.00-150.00  138
 40  ω     35.00  70.00   0.50    0.09    --  107.75 -61.00-120.00   70
 41  ω    -27.00  26.00   0.50    0.05    --   47.70 -19.00-150.00  106
 42  ω     45.00  71.00   0.50    0.09    --  107.75 -61.00 -30.00   52
 43  ω     35.00 106.00   0.50    0.09    --  107.75 -77.00 -30.00  142
 44  ω     35.00  71.00   0.50    0.09    --  107.75 -61.00 120.00   72
 45  ω    107.00 178.00   0.50    0.09    --  107.75 101.00-141.00  142
 46  ω     95.00 178.00   0.50    0.09    --  107.75 125.00-180.00  166
 47  ω     95.00 178.00   0.50    0.09    --  107.75 125.00   0.00  166
 48  ω    120.00 151.00   0.50    0.09    --  107.75 125.00 150.00   62
 49  ω   -159.00 -67.00   0.50    0.09    --  -86.25 -67.00 179.97  184
 50  ω   -159.00 -85.00   0.50    0.09    --  -86.25-101.00 114.00  148
 51  ω   -119.00 -73.00   0.50    0.05    --  -47.70-125.00  90.00   92
 52  ω   -119.00 -73.00   0.50    0.05    --  -47.70-125.00-150.00   92
 53  ω    -81.00 -13.00   0.50    0.09    --  -86.25 101.00-141.00  136
 54  ω    -81.00  18.00   0.50    0.05    --  -47.70 101.00-141.00  198
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0209953000
_diffrn_orient_matrix_UB_12      -0.0310581000
_diffrn_orient_matrix_UB_13      -0.0930166000
_diffrn_orient_matrix_UB_21      0.0252844000
_diffrn_orient_matrix_UB_22      -0.1023379000
_diffrn_orient_matrix_UB_23      0.0236488000
_diffrn_orient_matrix_UB_31      -0.1383196000
_diffrn_orient_matrix_UB_32      -0.0937709000
_diffrn_orient_matrix_UB_33      -0.0299496000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix 6000'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            42013
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.884
_diffrn_reflns_theta_max         70.063
_diffrn_reflns_theta_full        70.063
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8037
_reflns_number_gt                7521
_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 1.171.40.81a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
One outlying reflection (2 1 1) was omitted.
The asymmetric unit contains half a benzene molecule positioned on an inversion center 
and modelled as twofold disordered in a 72:28 ratio using PART -1 20.5 and PART -2 -20.5.
The benzene rings within this disorder were idealized using AFIX 66.
ADPs within the disorder weer restrained with SIMU and ISOR 0.01.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0727P)²+2.1971P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8037
_refine_ls_number_parameters     599
_refine_ls_number_restraints     252
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1297
_refine_ls_wR_factor_gt          0.1281
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.003
_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_1 B 0.1927(2) 0.4237(2) 0.22491(15) 0.0213(5) Uani 1 1 d . . . . .
C1_1 C 0.06008(19) 0.33099(19) 0.19237(14) 0.0222(4) Uani 1 1 d . . . . .
C2_1 C -0.02531(18) 0.37160(19) 0.17383(13) 0.0203(4) Uani 1 1 d . . . . .
C3_1 C 0.01321(19) 0.49973(19) 0.18281(13) 0.0207(4) Uani 1 1 d . . . . .
C4_1 C 0.13727(19) 0.5879(2) 0.21837(14) 0.0227(4) Uani 1 1 d . . . . .
N1_1 N 0.22489(16) 0.55092(16) 0.23954(11) 0.0217(4) Uani 1 1 d . . . . .
B2_1 B 0.3552(2) 0.6531(2) 0.27716(17) 0.0242(5) Uani 1 1 d . . . . .
C5_1 C 0.3905(2) 0.7160(2) 0.37581(15) 0.0251(4) Uani 1 1 d . . . . .
C6_1 C 0.3113(2) 0.6690(2) 0.43334(16) 0.0294(5) Uani 1 1 d . . . . .
H6_1 H 0.234122 0.596438 0.411664 0.035 Uiso 1 1 calc R U . . .
C7_1 C 0.3432(2) 0.7262(2) 0.52142(16) 0.0337(5) Uani 1 1 d . . . . .
H7_1 H 0.289054 0.691845 0.559696 0.040 Uiso 1 1 calc R U . . .
C8_1 C 0.4542(2) 0.8332(2) 0.55310(16) 0.0339(5) Uani 1 1 d . . . . .
H8_1 H 0.475815 0.873319 0.613157 0.041 Uiso 1 1 calc R U . . .
C9_1 C 0.5342(2) 0.8824(2) 0.49753(16) 0.0306(5) Uani 1 1 d . . . . .
H9_1 H 0.609969 0.956391 0.520122 0.037 Uiso 1 1 calc R U . . .
C10_1 C 0.5057(2) 0.8254(2) 0.40903(15) 0.0258(4) Uani 1 1 d . . . . .
B3_1 B 0.5947(2) 0.8732(2) 0.34518(18) 0.0263(5) Uani 1 1 d . . . . .
C11_1 C 0.56435(19) 0.8070(2) 0.24784(15) 0.0241(4) Uani 1 1 d . . . . .
C12_1 C 0.6431(2) 0.8513(2) 0.18961(16) 0.0284(5) Uani 1 1 d . . . . .
H12_1 H 0.719930 0.924657 0.210085 0.034 Uiso 1 1 calc R U . . .
C13_1 C 0.6111(2) 0.7902(2) 0.10275(16) 0.0310(5) Uani 1 1 d . . . . .
H13_1 H 0.665643 0.822626 0.064261 0.037 Uiso 1 1 calc R U . . .
C14_1 C 0.5001(2) 0.6820(2) 0.07129(16) 0.0296(5) Uani 1 1 d . . . . .
H14_1 H 0.479026 0.639692 0.011793 0.036 Uiso 1 1 calc R U . . .
C15_1 C 0.4199(2) 0.6362(2) 0.12807(15) 0.0269(5) Uani 1 1 d . . . . .
H15_1 H 0.343823 0.562328 0.106573 0.032 Uiso 1 1 calc R U . . .
C16_1 C 0.44913(19) 0.6967(2) 0.21577(14) 0.0231(4) Uani 1 1 d . . . . .
Br1_1 Br 0.75003(2) 1.02469(2) 0.38955(2) 0.03587(11) Uani 1 1 d . . . . .
C1_3 C 0.2979(2) 0.3884(2) 0.23953(16) 0.0267(5) Uani 1 1 d . . . . .
C2_3 C 0.3728(2) 0.4186(2) 0.32051(18) 0.0346(5) Uani 1 1 d . . . . .
H2_3 H 0.361394 0.463649 0.369822 0.042 Uiso 1 1 calc R U . . .
C3_3 C 0.4644(2) 0.3838(3) 0.3304(2) 0.0416(6) Uani 1 1 d . . . . .
H3_3 H 0.513407 0.403803 0.386393 0.050 Uiso 1 1 calc R U . . .
C4_3 C 0.4840(2) 0.3206(2) 0.2596(2) 0.0406(6) Uani 1 1 d . . . . .
H4_3 H 0.547616 0.298615 0.266422 0.049 Uiso 1 1 calc R U . . .
C5_3 C 0.4110(3) 0.2893(3) 0.1784(2) 0.0416(6) Uani 1 1 d . . . . .
H5_3 H 0.424181 0.245716 0.129265 0.050 Uiso 1 1 calc R U . . .
C6_3 C 0.3180(2) 0.3219(2) 0.16892(18) 0.0356(5) Uani 1 1 d . . . . .
H6_3 H 0.266994 0.298335 0.113179 0.043 Uiso 1 1 calc R U . . .
C1_4 C 0.01970(19) 0.1964(2) 0.17948(15) 0.0251(4) Uani 1 1 d . . . . .
C2_4 C 0.0403(2) 0.1494(2) 0.24991(17) 0.0295(5) Uani 1 1 d . . . . .
H2_4 H 0.078572 0.203265 0.305986 0.035 Uiso 1 1 calc R U . . .
C3_4 C 0.0058(2) 0.0247(2) 0.23946(19) 0.0364(6) Uani 1 1 d . . . . .
H3_4 H 0.019506 -0.006140 0.288314 0.044 Uiso 1 1 calc R U . . .
C4_4 C -0.0483(2) -0.0541(2) 0.1581(2) 0.0397(6) Uani 1 1 d . . . . .
H4_4 H -0.070047 -0.138832 0.150477 0.048 Uiso 1 1 calc R U . . .
C5_4 C -0.0707(2) -0.0094(2) 0.08777(18) 0.0383(6) Uani 1 1 d . . . . .
H5_4 H -0.108880 -0.063965 0.031904 0.046 Uiso 1 1 calc R U . . .
C6_4 C -0.0379(2) 0.1150(2) 0.09800(16) 0.0321(5) Uani 1 1 d . . . . .
H6_4 H -0.054879 0.144572 0.049318 0.038 Uiso 1 1 calc R U . . .
C1_5 C -0.16059(19) 0.28073(19) 0.14645(14) 0.0217(4) Uani 1 1 d . . . . .
C2_5 C -0.2263(2) 0.2638(2) 0.06423(14) 0.0262(4) Uani 1 1 d . . . . .
H2_5 H -0.184528 0.308851 0.024023 0.031 Uiso 1 1 calc R U . . .
C3_5 C -0.3518(2) 0.1818(2) 0.04048(16) 0.0290(5) Uani 1 1 d . . . . .
H3_5 H -0.395395 0.169966 -0.016016 0.035 Uiso 1 1 calc R U . . .
C4_5 C -0.4134(2) 0.1175(2) 0.09937(16) 0.0294(5) Uani 1 1 d . . . . .
H4_5 H -0.499624 0.062276 0.083577 0.035 Uiso 1 1 calc R U . . .
C5_5 C -0.3496(2) 0.1333(2) 0.18122(16) 0.0278(5) Uani 1 1 d . . . . .
H5_5 H -0.392125 0.089026 0.221504 0.033 Uiso 1 1 calc R U . . .
C6_5 C -0.2235(2) 0.2139(2) 0.20460(14) 0.0241(4) Uani 1 1 d . . . . .
H6_5 H -0.179915 0.223534 0.260539 0.029 Uiso 1 1 calc R U . . .
C1_6 C -0.07537(19) 0.54038(19) 0.14890(14) 0.0220(4) Uani 1 1 d . . . . .
C2_6 C -0.05781(19) 0.58992(19) 0.07529(14) 0.0234(4) Uani 1 1 d . . . . .
H2_6 H 0.013455 0.603553 0.051514 0.028 Uiso 1 1 calc R U . . .
C3_6 C -0.1421(2) 0.6198(2) 0.03597(15) 0.0278(5) Uani 1 1 d . . . . .
H3_6 H -0.128757 0.653031 -0.014377 0.033 Uiso 1 1 calc R U . . .
C4_6 C -0.2461(2) 0.6007(2) 0.07060(16) 0.0298(5) Uani 1 1 d . . . . .
H4_6 H -0.304874 0.619788 0.043544 0.036 Uiso 1 1 calc R U . . .
C5_6 C -0.2637(2) 0.5541(2) 0.14438(16) 0.0317(5) Uani 1 1 d . . . . .
H5_6 H -0.334146 0.542579 0.168697 0.038 Uiso 1 1 calc R U . . .
C6_6 C -0.1794(2) 0.5238(2) 0.18356(15) 0.0274(5) Uani 1 1 d . . . . .
H6_6 H -0.192797 0.491509 0.234314 0.033 Uiso 1 1 calc R U . . .
C1_7 C 0.18240(19) 0.7259(2) 0.23612(14) 0.0223(4) Uani 1 1 d . . . . .
C2_7 C 0.2484(2) 0.7968(2) 0.18092(15) 0.0275(5) Uani 1 1 d . . . . .
H2_7 H 0.265596 0.758332 0.131284 0.033 Uiso 1 1 calc R U . . .
C3_7 C 0.2893(2) 0.9232(2) 0.19759(18) 0.0339(5) Uani 1 1 d . . . . .
H3_7 H 0.333058 0.970157 0.158931 0.041 Uiso 1 1 calc R U . . .
C4_7 C 0.2663(2) 0.9805(2) 0.27033(18) 0.0341(5) Uani 1 1 d . . . . .
H4_7 H 0.294516 1.066899 0.281902 0.041 Uiso 1 1 calc R U . . .
C5_7 C 0.2020(2) 0.9114(2) 0.32616(17) 0.0320(5) Uani 1 1 d . . . . .
H5_7 H 0.187397 0.950850 0.376676 0.038 Uiso 1 1 calc R U . . .
C6_7 C 0.1588(2) 0.7850(2) 0.30904(15) 0.0279(5) Uani 1 1 d . . . . .
H6_7 H 0.112953 0.738214 0.347033 0.033 Uiso 1 1 calc R U . . .
C1_8 C 0.3171(3) 0.3066(3) 0.54615(19) 0.0389(6) Uani 1 1 d . . . . .
H1_8 H 0.399670 0.355267 0.539667 0.047 Uiso 1 1 calc R U . . .
C2_8 C 0.2870(3) 0.3134(2) 0.62774(18) 0.0398(6) Uani 1 1 d . . . . .
H2_8 H 0.349081 0.367363 0.677321 0.048 Uiso 1 1 calc R U . . .
C3_8 C 0.1674(3) 0.2425(2) 0.63797(19) 0.0411(6) Uani 1 1 d . . . . .
H3_8 H 0.147437 0.246274 0.694413 0.049 Uiso 1 1 calc R U . . .
C4_8 C 0.0772(3) 0.1662(2) 0.56556(19) 0.0404(6) Uani 1 1 d . . . . .
H4_8 H -0.005419 0.118234 0.572124 0.048 Uiso 1 1 calc R U . . .
C5_8 C 0.1063(2) 0.1590(2) 0.48374(18) 0.0373(6) Uani 1 1 d . . . . .
H5_8 H 0.043619 0.106308 0.434154 0.045 Uiso 1 1 calc R U . . .
C6_8 C 0.2265(2) 0.2286(2) 0.47367(18) 0.0368(5) Uani 1 1 d . . . . .
H6_8 H 0.246852 0.222862 0.417397 0.044 Uiso 1 1 calc R U . . .
C1_9 C 0.0441(15) 0.5372(19) 0.5949(12) 0.029(2) Uani 0.359(12) 1 d G U P A -1
H1_9 H 0.068003 0.561735 0.656718 0.034 Uiso 0.359(12) 1 calc R U P A -1
C2_9 C 0.0594(14) 0.4424(19) 0.5491(13) 0.030(2) Uani 0.359(12) 1 d G U P A -1
H2_9 H 0.093807 0.402101 0.579632 0.036 Uiso 0.359(12) 1 calc R U P A -1
C3_9 C 0.0244(15) 0.4066(18) 0.4587(13) 0.030(3) Uani 0.359(12) 1 d G U P A -1
H3_9 H 0.034883 0.341767 0.427433 0.036 Uiso 0.359(12) 1 calc R U P A -1
C4_9 C -0.0259(15) 0.4656(18) 0.4141(12) 0.030(3) Uani 0.359(12) 1 d G U P A -1
H4_9 H -0.049847 0.441065 0.352320 0.036 Uiso 0.359(12) 1 calc R U P A -1
C5_9 C -0.0413(14) 0.5604(18) 0.4599(14) 0.028(2) Uani 0.359(12) 1 d G U P A -1
H5_9 H -0.075653 0.600699 0.429405 0.033 Uiso 0.359(12) 1 calc R U P A -1
C6_9 C -0.0063(15) 0.5962(18) 0.5503(14) 0.027(2) Uani 0.359(12) 1 d G U P A -1
H6_9 H -0.016729 0.661035 0.581604 0.032 Uiso 0.359(12) 1 calc R U P A -1
C1_91 C 0.006(3) 0.595(2) 0.568(2) 0.030(3) Uani 0.141(12) 1 d G U P A -2
H1_91 H 0.004748 0.652392 0.615097 0.036 Uiso 0.141(12) 1 calc R U P A -2
C2_91 C 0.058(3) 0.522(3) 0.5855(17) 0.028(3) Uani 0.141(12) 1 d G U P A -2
H2_91 H 0.092320 0.528154 0.643759 0.034 Uiso 0.141(12) 1 calc R U P A -2
C3_91 C 0.060(2) 0.438(2) 0.517(2) 0.028(3) Uani 0.141(12) 1 d G U P A -2
H3_91 H 0.095797 0.387587 0.528906 0.034 Uiso 0.141(12) 1 calc R U P A -2
C4_91 C 0.010(3) 0.428(2) 0.4320(18) 0.029(4) Uani 0.141(12) 1 d G U P A -2
H4_91 H 0.011702 0.371258 0.385391 0.034 Uiso 0.141(12) 1 calc R U P A -2
C5_91 C -0.042(2) 0.502(3) 0.4150(18) 0.031(4) Uani 0.141(12) 1 d G U P A -2
H5_91 H -0.075870 0.495495 0.356727 0.037 Uiso 0.141(12) 1 calc R U P A -2
C6_91 C -0.044(3) 0.586(2) 0.483(2) 0.030(3) Uani 0.141(12) 1 d G U P A -2
H6_91 H -0.079349 0.636062 0.471579 0.036 Uiso 0.141(12) 1 calc R U P A -2


_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_1 N1_1 1.425(3) . ?
B1_1 C1_1 1.491(3) . ?
B1_1 C1_3 1.567(3) . ?
C1_1 C2_1 1.396(3) . ?
C1_1 C1_4 1.493(3) . ?
C2_1 C3_1 1.426(3) . ?
C2_1 C1_5 1.502(3) . ?
C3_1 C4_1 1.409(3) . ?
C3_1 C1_6 1.496(3) . ?
C4_1 N1_1 1.396(3) . ?
C4_1 C1_7 1.518(3) . ?
N1_1 B2_1 1.512(3) . ?
B2_1 C5_1 1.552(3) . ?
B2_1 C16_1 1.553(3) . ?
C5_1 C6_1 1.399(3) . ?
C5_1 C10_1 1.425(3) . ?
C6_1 C7_1 1.388(4) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.382(4) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.387(4) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.397(3) . ?
C9_1 H9_1 0.9500 . ?
C10_1 B3_1 1.551(3) . ?
B3_1 C11_1 1.548(3) . ?
B3_1 Br1_1 1.944(2) . ?
C11_1 C12_1 1.399(3) . ?
C11_1 C16_1 1.428(3) . ?
C12_1 C13_1 1.383(4) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.388(3) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.395(3) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.395(3) . ?
C15_1 H15_1 0.9500 . ?
C1_3 C2_3 1.393(3) . ?
C1_3 C6_3 1.399(4) . ?
C2_3 C3_3 1.396(4) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.375(4) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.383(4) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.392(4) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 C2_4 1.393(3) . ?
C1_4 C6_4 1.395(3) . ?
C2_4 C3_4 1.392(3) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.380(4) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.380(4) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.395(4) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_5 C6_5 1.394(3) . ?
C1_5 C2_5 1.395(3) . ?
C2_5 C3_5 1.387(3) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.384(3) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.384(3) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.389(3) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_6 C2_6 1.393(3) . ?
C1_6 C6_6 1.395(3) . ?
C2_6 C3_6 1.387(3) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.388(3) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.378(4) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.391(3) . ?
C5_6 H5_6 0.9500 . ?
C6_6 H6_6 0.9500 . ?
C1_7 C2_7 1.394(3) . ?
C1_7 C6_7 1.400(3) . ?
C2_7 C3_7 1.391(3) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.383(4) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.384(4) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.386(3) . ?
C5_7 H5_7 0.9500 . ?
C6_7 H6_7 0.9500 . ?
C1_8 C2_8 1.380(4) . ?
C1_8 C6_8 1.386(4) . ?
C1_8 H1_8 0.9500 . ?
C2_8 C3_8 1.382(4) . ?
C2_8 H2_8 0.9500 . ?
C3_8 C4_8 1.379(4) . ?
C3_8 H3_8 0.9500 . ?
C4_8 C5_8 1.378(4) . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.385(4) . ?
C5_8 H5_8 0.9500 . ?
C6_8 H6_8 0.9500 . ?
C1_9 C2_9 1.3900 . ?
C1_9 C6_9 1.3900 . ?
C1_9 H1_9 0.9500 . ?
C2_9 C3_9 1.3900 . ?
C2_9 H2_9 0.9500 . ?
C3_9 C4_9 1.3900 . ?
C3_9 H3_9 0.9500 . ?
C4_9 C5_9 1.3900 . ?
C4_9 H4_9 0.9500 . ?
C5_9 C6_9 1.3900 . ?
C5_9 H5_9 0.9500 . ?
C6_9 H6_9 0.9500 . ?
C1_91 C2_91 1.3900 . ?
C1_91 C6_91 1.3900 . ?
C1_91 H1_91 0.9500 . ?
C2_91 C3_91 1.3900 . ?
C2_91 H2_91 0.9500 . ?
C3_91 C4_91 1.3900 . ?
C3_91 H3_91 0.9500 . ?
C4_91 C5_91 1.3900 . ?
C4_91 H4_91 0.9500 . ?
C5_91 C6_91 1.3900 . ?
C5_91 H5_91 0.9500 . ?
C6_91 H6_91 0.9500 . ?

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
N1_1 B1_1 C1_1 117.58(19) . . ?
N1_1 B1_1 C1_3 118.89(19) . . ?
C1_1 B1_1 C1_3 123.5(2) . . ?
C2_1 C1_1 B1_1 119.21(19) . . ?
C2_1 C1_1 C1_4 120.64(19) . . ?
B1_1 C1_1 C1_4 120.15(19) . . ?
C1_1 C2_1 C3_1 120.95(18) . . ?
C1_1 C2_1 C1_5 120.33(19) . . ?
C3_1 C2_1 C1_5 118.70(18) . . ?
C4_1 C3_1 C2_1 119.86(19) . . ?
C4_1 C3_1 C1_6 119.79(19) . . ?
C2_1 C3_1 C1_6 120.21(18) . . ?
N1_1 C4_1 C3_1 120.63(19) . . ?
N1_1 C4_1 C1_7 116.78(18) . . ?
C3_1 C4_1 C1_7 122.59(19) . . ?
C4_1 N1_1 B1_1 121.44(18) . . ?
C4_1 N1_1 B2_1 116.24(17) . . ?
B1_1 N1_1 B2_1 122.32(18) . . ?
N1_1 B2_1 C5_1 119.09(19) . . ?
N1_1 B2_1 C16_1 119.4(2) . . ?
C5_1 B2_1 C16_1 121.4(2) . . ?
C6_1 C5_1 C10_1 118.7(2) . . ?
C6_1 C5_1 B2_1 121.8(2) . . ?
C10_1 C5_1 B2_1 119.5(2) . . ?
C7_1 C6_1 C5_1 121.4(2) . . ?
C7_1 C6_1 H6_1 119.3 . . ?
C5_1 C6_1 H6_1 119.3 . . ?
C8_1 C7_1 C6_1 119.6(2) . . ?
C8_1 C7_1 H7_1 120.2 . . ?
C6_1 C7_1 H7_1 120.2 . . ?
C7_1 C8_1 C9_1 120.2(2) . . ?
C7_1 C8_1 H8_1 119.9 . . ?
C9_1 C8_1 H8_1 119.9 . . ?
C8_1 C9_1 C10_1 121.3(2) . . ?
C8_1 C9_1 H9_1 119.3 . . ?
C10_1 C9_1 H9_1 119.3 . . ?
C9_1 C10_1 C5_1 118.6(2) . . ?
C9_1 C10_1 B3_1 123.3(2) . . ?
C5_1 C10_1 B3_1 118.1(2) . . ?
C11_1 B3_1 C10_1 123.05(19) . . ?
C11_1 B3_1 Br1_1 118.76(17) . . ?
C10_1 B3_1 Br1_1 118.18(17) . . ?
C12_1 C11_1 C16_1 118.6(2) . . ?
C12_1 C11_1 B3_1 123.2(2) . . ?
C16_1 C11_1 B3_1 118.20(19) . . ?
C13_1 C12_1 C11_1 121.2(2) . . ?
C13_1 C12_1 H12_1 119.4 . . ?
C11_1 C12_1 H12_1 119.4 . . ?
C12_1 C13_1 C14_1 120.6(2) . . ?
C12_1 C13_1 H13_1 119.7 . . ?
C14_1 C13_1 H13_1 119.7 . . ?
C13_1 C14_1 C15_1 119.2(2) . . ?
C13_1 C14_1 H14_1 120.4 . . ?
C15_1 C14_1 H14_1 120.4 . . ?
C14_1 C15_1 C16_1 121.4(2) . . ?
C14_1 C15_1 H15_1 119.3 . . ?
C16_1 C15_1 H15_1 119.3 . . ?
C15_1 C16_1 C11_1 119.0(2) . . ?
C15_1 C16_1 B2_1 121.60(19) . . ?
C11_1 C16_1 B2_1 119.2(2) . . ?
C2_3 C1_3 C6_3 117.4(2) . . ?
C2_3 C1_3 B1_1 123.2(2) . . ?
C6_3 C1_3 B1_1 119.4(2) . . ?
C1_3 C2_3 C3_3 121.0(2) . . ?
C1_3 C2_3 H2_3 119.5 . . ?
C3_3 C2_3 H2_3 119.5 . . ?
C4_3 C3_3 C2_3 120.5(3) . . ?
C4_3 C3_3 H3_3 119.8 . . ?
C2_3 C3_3 H3_3 119.8 . . ?
C3_3 C4_3 C5_3 119.7(2) . . ?
C3_3 C4_3 H4_3 120.1 . . ?
C5_3 C4_3 H4_3 120.1 . . ?
C4_3 C5_3 C6_3 119.8(3) . . ?
C4_3 C5_3 H5_3 120.1 . . ?
C6_3 C5_3 H5_3 120.1 . . ?
C5_3 C6_3 C1_3 121.6(3) . . ?
C5_3 C6_3 H6_3 119.2 . . ?
C1_3 C6_3 H6_3 119.2 . . ?
C2_4 C1_4 C6_4 118.4(2) . . ?
C2_4 C1_4 C1_1 119.8(2) . . ?
C6_4 C1_4 C1_1 121.8(2) . . ?
C3_4 C2_4 C1_4 121.1(2) . . ?
C3_4 C2_4 H2_4 119.5 . . ?
C1_4 C2_4 H2_4 119.5 . . ?
C4_4 C3_4 C2_4 119.9(2) . . ?
C4_4 C3_4 H3_4 120.0 . . ?
C2_4 C3_4 H3_4 120.0 . . ?
C5_4 C4_4 C3_4 119.8(2) . . ?
C5_4 C4_4 H4_4 120.1 . . ?
C3_4 C4_4 H4_4 120.1 . . ?
C4_4 C5_4 C6_4 120.6(2) . . ?
C4_4 C5_4 H5_4 119.7 . . ?
C6_4 C5_4 H5_4 119.7 . . ?
C5_4 C6_4 C1_4 120.2(2) . . ?
C5_4 C6_4 H6_4 119.9 . . ?
C1_4 C6_4 H6_4 119.9 . . ?
C6_5 C1_5 C2_5 118.76(19) . . ?
C6_5 C1_5 C2_1 119.91(19) . . ?
C2_5 C1_5 C2_1 121.31(19) . . ?
C3_5 C2_5 C1_5 120.8(2) . . ?
C3_5 C2_5 H2_5 119.6 . . ?
C1_5 C2_5 H2_5 119.6 . . ?
C4_5 C3_5 C2_5 119.8(2) . . ?
C4_5 C3_5 H3_5 120.1 . . ?
C2_5 C3_5 H3_5 120.1 . . ?
C5_5 C4_5 C3_5 120.1(2) . . ?
C5_5 C4_5 H4_5 119.9 . . ?
C3_5 C4_5 H4_5 119.9 . . ?
C4_5 C5_5 C6_5 120.1(2) . . ?
C4_5 C5_5 H5_5 119.9 . . ?
C6_5 C5_5 H5_5 119.9 . . ?
C5_5 C6_5 C1_5 120.4(2) . . ?
C5_5 C6_5 H6_5 119.8 . . ?
C1_5 C6_5 H6_5 119.8 . . ?
C2_6 C1_6 C6_6 118.1(2) . . ?
C2_6 C1_6 C3_1 118.38(18) . . ?
C6_6 C1_6 C3_1 123.4(2) . . ?
C3_6 C2_6 C1_6 121.4(2) . . ?
C3_6 C2_6 H2_6 119.3 . . ?
C1_6 C2_6 H2_6 119.3 . . ?
C2_6 C3_6 C4_6 119.6(2) . . ?
C2_6 C3_6 H3_6 120.2 . . ?
C4_6 C3_6 H3_6 120.2 . . ?
C5_6 C4_6 C3_6 119.8(2) . . ?
C5_6 C4_6 H4_6 120.1 . . ?
C3_6 C4_6 H4_6 120.1 . . ?
C4_6 C5_6 C6_6 120.6(2) . . ?
C4_6 C5_6 H5_6 119.7 . . ?
C6_6 C5_6 H5_6 119.7 . . ?
C5_6 C6_6 C1_6 120.5(2) . . ?
C5_6 C6_6 H6_6 119.7 . . ?
C1_6 C6_6 H6_6 119.7 . . ?
C2_7 C1_7 C6_7 118.4(2) . . ?
C2_7 C1_7 C4_1 121.18(19) . . ?
C6_7 C1_7 C4_1 120.42(19) . . ?
C3_7 C2_7 C1_7 120.8(2) . . ?
C3_7 C2_7 H2_7 119.6 . . ?
C1_7 C2_7 H2_7 119.6 . . ?
C4_7 C3_7 C2_7 120.1(2) . . ?
C4_7 C3_7 H3_7 119.9 . . ?
C2_7 C3_7 H3_7 119.9 . . ?
C3_7 C4_7 C5_7 119.6(2) . . ?
C3_7 C4_7 H4_7 120.2 . . ?
C5_7 C4_7 H4_7 120.2 . . ?
C4_7 C5_7 C6_7 120.6(2) . . ?
C4_7 C5_7 H5_7 119.7 . . ?
C6_7 C5_7 H5_7 119.7 . . ?
C5_7 C6_7 C1_7 120.4(2) . . ?
C5_7 C6_7 H6_7 119.8 . . ?
C1_7 C6_7 H6_7 119.8 . . ?
C2_8 C1_8 C6_8 119.8(3) . . ?
C2_8 C1_8 H1_8 120.1 . . ?
C6_8 C1_8 H1_8 120.1 . . ?
C1_8 C2_8 C3_8 120.6(3) . . ?
C1_8 C2_8 H2_8 119.7 . . ?
C3_8 C2_8 H2_8 119.7 . . ?
C4_8 C3_8 C2_8 119.4(3) . . ?
C4_8 C3_8 H3_8 120.3 . . ?
C2_8 C3_8 H3_8 120.3 . . ?
C5_8 C4_8 C3_8 120.4(3) . . ?
C5_8 C4_8 H4_8 119.8 . . ?
C3_8 C4_8 H4_8 119.8 . . ?
C4_8 C5_8 C6_8 120.1(3) . . ?
C4_8 C5_8 H5_8 119.9 . . ?
C6_8 C5_8 H5_8 119.9 . . ?
C5_8 C6_8 C1_8 119.6(3) . . ?
C5_8 C6_8 H6_8 120.2 . . ?
C1_8 C6_8 H6_8 120.2 . . ?
C2_9 C1_9 C6_9 120.0 . . ?
C2_9 C1_9 H1_9 120.0 . . ?
C6_9 C1_9 H1_9 120.0 . . ?
C3_9 C2_9 C1_9 120.0 . . ?
C3_9 C2_9 H2_9 120.0 . . ?
C1_9 C2_9 H2_9 120.0 . . ?
C2_9 C3_9 C4_9 120.0 . . ?
C2_9 C3_9 H3_9 120.0 . . ?
C4_9 C3_9 H3_9 120.0 . . ?
C3_9 C4_9 C5_9 120.0 . . ?
C3_9 C4_9 H4_9 120.0 . . ?
C5_9 C4_9 H4_9 120.0 . . ?
C6_9 C5_9 C4_9 120.0 . . ?
C6_9 C5_9 H5_9 120.0 . . ?
C4_9 C5_9 H5_9 120.0 . . ?
C5_9 C6_9 C1_9 120.0 . . ?
C5_9 C6_9 H6_9 120.0 . . ?
C1_9 C6_9 H6_9 120.0 . . ?
C2_91 C1_91 C6_91 120.0 . . ?
C2_91 C1_91 H1_91 120.0 . . ?
C6_91 C1_91 H1_91 120.0 . . ?
C1_91 C2_91 C3_91 120.0 . . ?
C1_91 C2_91 H2_91 120.0 . . ?
C3_91 C2_91 H2_91 120.0 . . ?
C2_91 C3_91 C4_91 120.0 . . ?
C2_91 C3_91 H3_91 120.0 . . ?
C4_91 C3_91 H3_91 120.0 . . ?
C3_91 C4_91 C5_91 120.0 . . ?
C3_91 C4_91 H4_91 120.0 . . ?
C5_91 C4_91 H4_91 120.0 . . ?
C4_91 C5_91 C6_91 120.0 . . ?
C4_91 C5_91 H5_91 120.0 . . ?
C6_91 C5_91 H5_91 120.0 . . ?
C5_91 C6_91 C1_91 120.0 . . ?
C5_91 C6_91 H6_91 120.0 . . ?
C1_91 C6_91 H6_91 120.0 . . ?

_refine_diff_density_max         0.795
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_AnLa112_AnLa_a
_database_code_depnum_ccdc_archive 'CCDC 2301174'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2023-12-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_ATOM007_AnLa112_AnLa_a      
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: The structure is solely used as proof of connectivity and not discussed
;
_vrf_PLAT082_AnLa112_AnLa_a      
;
PROBLEM: High R1 Value ..................................       0.24 Report
RESPONSE: The structure is solely used as proof of connectivity and not discussed
;
_vrf_PLAT084_AnLa112_AnLa_a      
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.61 Report
RESPONSE: The structure is solely used as proof of connectivity and not discussed
;
_vrf_PLAT201_AnLa112_AnLa_a      
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         49 Report
RESPONSE: The structure is solely used as proof of connectivity and not discussed
;
_vrf_PLAT934_AnLa112_AnLa_a      
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..         15 Check
RESPONSE: The structure is solely used as proof of connectivity and not discussed
;

_audit_creation_method           'CIF-fill 1.4o (K.Radacki, 2005-23)'
_audit_creation_date             2023-10-13
_shelx_SHELXL_version_number     2019/1
_chemical_formula_moiety         'C44 H39 B2 K N O'
_chemical_formula_sum            'C44 H39 B2 K N O'
_chemical_formula_weight         658.48
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 '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           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                   12.8131(15)
_cell_length_b                   27.705(3)
_cell_length_c                   11.8914(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.878(11)
_cell_angle_gamma                90
_cell_volume                     4098.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4831
_cell_measurement_theta_min      3.1680
_cell_measurement_theta_max      69.9860

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0292
0 -1 0 0.0160
0 1 0 0.0047
1 -1 0 0.0501
0 -1 1 0.0217
0 1 -1 0.0209
0 0 1 0.0214
1 1 -1 0.0235
0 0 -1 0.0267
-1 -1 1 0.0186

_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.973
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     19.00  71.50   0.75   23.00    --   60.59-111.00  18.00   70
  2  ω    -73.00 -46.75   0.75   23.00    --  -61.85 111.00 112.00   35
  3  ω    -83.00 -56.75   0.75   23.00    --  -72.56 111.00 112.00   35
  4  ω     35.00  61.25   0.75   23.00    --   73.82-111.00  18.00   35
  5  ω    -79.00 -43.75   0.75   23.00    --  -76.27 111.00 112.00   47
  6  ω     39.00  90.75   0.75   23.00    --   80.45-111.00  18.00   69
  7  ω     66.00  93.75   0.75   23.00    --   50.00  51.00  66.73   37
  8  ω     25.00  53.50   0.75   23.00    --   60.59 -95.00-180.00   38
  9  ω   -108.00 -79.50   0.75   23.00    --  -62.00 -49.00  93.34   38
 10  ω   -113.00 -86.75   0.75   23.00    --  -70.00 -59.00 159.25   35
 11  ω   -116.00 -85.25   0.75   23.00    --  -70.00 -55.00  74.92   41
 12  ω   -116.00 -87.50   0.75   23.00    --  -70.00 -48.00  20.33   38
 13  ω   -126.00 -97.50   0.75   23.00    --  -79.50 -41.00  -3.44   38
 14  ω   -125.00 -97.25   0.75   23.00    --  -79.50 -52.00-168.82   37
 15  ω    -96.00 -60.75   0.75   23.00    --  -79.50 115.00  16.49   47
 16  ω    -96.00 -48.75   0.75   23.00    --  -79.50 115.00  61.37   63
 17  ω   -123.00 -95.25   0.75   23.00    --  -79.50 -60.00-113.33   37
 18  ω   -119.00 -90.50   0.75   23.00    --  -79.50-127.00-115.67   38
 19  ω   -122.00 -93.50   0.75   23.00    --  -79.50 -61.00 -78.19   38
 20  ω   -125.00 -96.50   0.75   23.00    --  -79.50 -55.00 158.59   38
 21  ω    -97.00 -66.25   0.75   23.00    --  -79.50 114.00  38.56   41
 22  ω   -121.00 -92.50   0.75   23.00    --  -79.50 -61.00  50.68   38
 23  ω    -97.00 -69.25   0.75   23.00    --  -79.50 114.00   9.83   37
 24  ω     44.00  71.75   0.75   23.00    --   80.45-112.00 -90.00   37
 25  ω     53.00  79.25   0.75   23.00    --   80.45 -95.00  60.00   35
 26  ω     86.00 114.50   0.75   23.00    --   80.45  15.00-120.00   38
 27  ω     51.00  84.00   0.75   23.00    --   80.45 -95.00 -60.00   44
 28  ω     38.00  66.50   0.75   23.00    --   82.00-116.00 -59.25   38
 29  ω     42.00 101.25   0.75   23.00    --   83.50-132.00 -38.64   79
 30  ω     62.00  90.50   0.75   23.00    --   83.50 -98.00  37.38   38
 31  ω     47.00  73.25   0.75   23.00    --   83.50 -81.00  -1.63   35
 32  ω     62.00  88.25   0.75   23.00    --   83.50 -95.00  75.23   35
 33  ω     71.00  99.50   0.75   23.00    --   83.50-131.00 -99.26   38
 34  ω     44.00  78.50   0.75   23.00    --   83.50-100.00-156.25   46
 35  ω     43.00  69.25   0.75   23.00    --   83.50 -95.00-116.85   35
 36  ω     39.00  67.50   0.75   23.00    --   83.50-131.00 -99.26   38
 37  ω     97.00 123.25   0.75   23.00    --   83.50  61.00 107.53   35
 38  ω     64.00  92.50   0.75   23.00    --   83.50-101.00 136.97   38
 39  ω     48.00  76.50   0.75   23.00    --   83.50 -89.00 -44.19   38
 40  ω     99.00 132.00   0.75   23.00    --   83.50  41.00  20.70   44
 41  ω     51.00  79.50   0.75   23.00    --   83.50-136.00-103.33   38
 42  ω     44.00  72.50   0.75   23.00    --   83.50 -91.00 161.99   38
 43  ω     44.00  74.75   0.75   23.00    --   83.50-113.00 160.70   41
 44  ω    100.00 127.75   0.75   23.00    --   83.50  57.00-143.36   37
 45  ω     53.00 101.75   0.75   23.00    --   83.50-129.00 147.27   65
 46  ω     97.00 125.50   0.75   23.00    --   83.50 124.00 114.72   38
 47  ω     63.00  90.75   0.75   23.00    --   83.50 -99.00  28.32   37
 48  ω     41.00  67.25   0.75   23.00    --   83.50-106.00-140.64   35
 49  ω     40.00  82.00   0.75   23.00    --   83.50-125.00 118.58   56
 50  ω     99.00 129.75   0.75   23.00    --   83.50 126.00 -57.77   41
 51  ω     98.00 126.50   0.75   23.00    --   83.50  40.00 -80.23   38
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.1065699000
_diffrn_orient_matrix_UB_12      0.0219788000
_diffrn_orient_matrix_UB_13      0.0692669000
_diffrn_orient_matrix_UB_21      -0.0543119000
_diffrn_orient_matrix_UB_22      0.0497919000
_diffrn_orient_matrix_UB_23      -0.0043423000
_diffrn_orient_matrix_UB_31      -0.0320978000
_diffrn_orient_matrix_UB_32      -0.0115333000
_diffrn_orient_matrix_UB_33      0.1138980000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            46538
_diffrn_reflns_av_unetI/netI     0.1360
_diffrn_reflns_av_R_equivalents  0.1474
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.190
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7501
_reflns_number_gt                2773
_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 1.171.42.63a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/1 (Sheldrick, 2019)'

_refine_special_details          
;
The crystals were heavily twinned and twinning could not be resolved.
The structure was solved using only the data from the first twinning component
hence the very high R values.
The structure is solely used as proof of connectivity and not discussed
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7501
_refine_ls_number_parameters     201
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.3678
_refine_ls_R_factor_gt           0.2416
_refine_ls_wR_factor_ref         0.6100
_refine_ls_wR_factor_gt          0.5494
_refine_ls_goodness_of_fit_ref   1.741
_refine_ls_restrained_S_all      1.747
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.005
_refine_diff_density_max         2.181
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.209
_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_
_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
K001 K 0.6367(3) 0.79499(12) 0.3671(2) 0.0667(10) Uiso 1 1 d . . . . .
C005 C 0.4208(12) 0.7553(5) 0.4515(11) 0.060(2) Uiso 1 1 d . U . . .
C006 C 0.3839(12) 0.7686(5) 0.3357(11) 0.063(3) Uiso 1 1 d . U . . .
H006 H 0.354412 0.744770 0.279588 0.076 Uiso 1 1 calc R U . . .
C007 C 0.3415(12) 0.5536(5) 0.5926(11) 0.064(3) Uiso 1 1 d . U . . .
C008 C 0.6682(12) 0.6924(5) 0.4864(11) 0.063(3) Uiso 1 1 d . U . . .
C00A C 0.3651(12) 0.5167(6) 0.5289(12) 0.070(3) Uiso 1 1 d . U . . .
H00A H 0.396159 0.522726 0.465360 0.084 Uiso 1 1 calc R U . . .
C00C C 0.6243(13) 0.6787(5) 0.3721(11) 0.065(3) Uiso 1 1 d . U . . .
H00C H 0.553362 0.666143 0.350504 0.078 Uiso 1 1 calc R U . . .
C00E C 0.3013(13) 0.5464(6) 0.6866(11) 0.072(3) Uiso 1 1 d . U . . .
H00E H 0.286731 0.573152 0.730519 0.086 Uiso 1 1 calc R U . . .
C00G C 0.4607(12) 0.7905(5) 0.5313(12) 0.064(3) Uiso 1 1 d . U . . .
H00G H 0.483712 0.782039 0.610889 0.077 Uiso 1 1 calc R U . . .
C00I C 0.1639(13) 0.6141(6) 0.4903(12) 0.072(3) Uiso 1 1 d . U . . .
C00J C 0.1948(13) 0.7141(6) 0.4136(12) 0.068(3) Uiso 1 1 d . U . . .
C00K C 0.3897(13) 0.8161(6) 0.3015(12) 0.068(3) Uiso 1 1 d . U . . .
H00K H 0.365058 0.825069 0.222497 0.082 Uiso 1 1 calc R U . . .
C00L C 0.1725(13) 0.7539(5) 0.4683(12) 0.072(3) Uiso 1 1 d . U . . .
H00L H 0.211570 0.759619 0.545719 0.086 Uiso 1 1 calc R U . . .
C00M C 0.7707(12) 0.7122(5) 0.5127(12) 0.066(3) Uiso 1 1 d . U . . .
H00M H 0.800312 0.722507 0.589999 0.079 Uiso 1 1 calc R U . . .
C00N C 0.8327(14) 0.7177(6) 0.4315(12) 0.073(3) Uiso 1 1 d . U . . .
H00N H 0.903158 0.730897 0.452330 0.088 Uiso 1 1 calc R U . . .
C00O C 0.6881(13) 0.6839(5) 0.2844(12) 0.068(3) Uiso 1 1 d . U . . .
H00O H 0.660143 0.673859 0.206532 0.081 Uiso 1 1 calc R U . . .
C00P C 0.4685(13) 0.8392(6) 0.4977(12) 0.070(3) Uiso 1 1 d . U . . .
H00P H 0.498413 0.863064 0.553531 0.084 Uiso 1 1 calc R U . . .
C00Q C 0.4330(12) 0.8509(6) 0.3863(11) 0.070(3) Uiso 1 1 d . U . . .
H00Q H 0.436913 0.883591 0.363450 0.084 Uiso 1 1 calc R U . . .
C00S C 0.2808(14) 0.4984(6) 0.7195(13) 0.078(3) Uiso 1 1 d . U . . .
H00S H 0.250828 0.493083 0.784170 0.093 Uiso 1 1 calc R U . . .
C00T C 0.7857(13) 0.7030(6) 0.3180(12) 0.072(3) Uiso 1 1 d . U . . .
H00T H 0.826342 0.706862 0.261428 0.087 Uiso 1 1 calc R U . . .
C00U C 0.3430(14) 0.4683(6) 0.5582(13) 0.080(3) Uiso 1 1 d . U . . .
H00U H 0.354419 0.442311 0.510272 0.097 Uiso 1 1 calc R U . . .
C00W C 0.0908(14) 0.7886(6) 0.4134(13) 0.080(3) Uiso 1 1 d . U . . .
H00W H 0.075062 0.816626 0.452235 0.096 Uiso 1 1 calc R U . . .
C00X C 0.0413(14) 0.7786(6) 0.3084(13) 0.081(3) Uiso 1 1 d . U . . .
H00X H -0.009433 0.801632 0.269325 0.097 Uiso 1 1 calc R U . . .
C00Y C 0.1291(14) 0.5744(7) 0.4257(13) 0.086(3) Uiso 1 1 d . U . . .
H00Y H 0.174101 0.558914 0.383804 0.104 Uiso 1 1 calc R U . . .
C00Z C 0.0965(14) 0.6327(6) 0.5582(13) 0.083(3) Uiso 1 1 d . U . . .
H00Z H 0.120925 0.660058 0.605219 0.099 Uiso 1 1 calc R U . . .
C010 C 0.0539(14) 0.7395(6) 0.2498(14) 0.082(3) Uiso 1 1 d . U . . .
H010 H 0.010274 0.733462 0.174446 0.098 Uiso 1 1 calc R U . . .
C011 C 0.3051(14) 0.4589(6) 0.6557(13) 0.085(3) Uiso 1 1 d . U . . .
H011 H 0.295733 0.426649 0.678962 0.102 Uiso 1 1 calc R U . . .
C013 C 0.1353(14) 0.7072(6) 0.3044(12) 0.076(3) Uiso 1 1 d . U . . .
H013 H 0.148863 0.679462 0.262972 0.091 Uiso 1 1 calc R U . . .
C017 C -0.0370(17) 0.5782(7) 0.4894(14) 0.098(4) Uiso 1 1 d . U . . .
H017 H -0.108182 0.567377 0.485078 0.117 Uiso 1 1 calc R U . . .
C018 C -0.0016(15) 0.6139(6) 0.5607(13) 0.089(3) Uiso 1 1 d . U . . .
H018 H -0.042072 0.626116 0.611682 0.106 Uiso 1 1 calc R U . . .
C019 C 0.0186(15) 0.5553(7) 0.4208(15) 0.097(4) Uiso 1 1 d . U . . .
H01A H -0.023989 0.557089 0.339657 0.117 Uiso 1 1 calc R U . . .
H01B H 0.025063 0.520759 0.442960 0.117 Uiso 1 1 calc R U . . .
B1_1 B 0.3989(14) 0.6995(6) 0.4882(13) 0.057(3) Uiso 1 1 d . U . . .
O1_1 O 0.7606(14) 0.8525(6) 0.5215(11) 0.129(4) Uiso 1 1 d . U . . .
N1_1 N 0.4854(9) 0.6703(4) 0.5488(8) 0.054(2) Uiso 1 1 d . U . . .
C1_1 C 0.6498(12) 0.6366(5) 0.6592(11) 0.062(3) Uiso 1 1 d . U . . .
B2_1 B 0.6075(14) 0.6828(6) 0.5883(13) 0.058(3) Uiso 1 1 d . U . . .
C2_1 C 0.7538(13) 0.6223(6) 0.7185(12) 0.075(3) Uiso 1 1 d . U . . .
H2_1 H 0.812799 0.643380 0.720792 0.089 Uiso 1 1 calc R U . . .
C3_1 C 0.7713(15) 0.5780(6) 0.7736(13) 0.086(3) Uiso 1 1 d . U . . .
H3_1 H 0.842005 0.569319 0.814351 0.104 Uiso 1 1 calc R U . . .
C4_1 C 0.6882(15) 0.5465(7) 0.7702(13) 0.084(3) Uiso 1 1 d . U . . .
H4_1 H 0.701572 0.516477 0.809645 0.101 Uiso 1 1 calc R U . . .
C5_1 C 0.5824(14) 0.5584(6) 0.7083(12) 0.077(3) Uiso 1 1 d . U . . .
H5A_1 H 0.557577 0.532979 0.649518 0.093 Uiso 1 1 calc R U . . .
H5AB_1 H 0.535370 0.557101 0.763174 0.093 Uiso 1 1 calc R U . . .
C6_1 C 0.5662(12) 0.6038(5) 0.6510(11) 0.063(3) Uiso 1 1 d . U . . .
C7_1 C 0.4657(11) 0.6249(5) 0.5810(10) 0.056(2) Uiso 1 1 d . U . . .
C8_1 C 0.3617(11) 0.6052(5) 0.5568(10) 0.058(2) Uiso 1 1 d . U . . .
C9_1 C 0.2699(12) 0.6334(5) 0.5002(10) 0.058(2) Uiso 1 1 d . U . . .
C10_1 C 0.2883(12) 0.6819(5) 0.4669(10) 0.060(2) Uiso 1 1 d . U . . .
C11_1 C 0.738(2) 0.9011(9) 0.552(2) 0.140(4) Uiso 1 1 d . U . . .
H11A_1 H 0.692800 0.901740 0.608176 0.168 Uiso 1 1 calc R U . . .
H11B_1 H 0.703163 0.920125 0.482296 0.168 Uiso 1 1 calc R U . . .
C12_1 C 0.856(2) 0.9197(11) 0.6070(19) 0.149(5) Uiso 1 1 d . U . . .
H12_1 H 0.878296 0.952421 0.620031 0.179 Uiso 1 1 calc R U . . .
C13_1 C 0.919(2) 0.8805(10) 0.632(2) 0.147(5) Uiso 1 1 d . U . . .
H13A_1 H 0.921338 0.868720 0.710965 0.176 Uiso 1 1 calc R U . . .
H13B_1 H 0.993788 0.888085 0.626990 0.176 Uiso 1 1 calc R U . . .
C14_1 C 0.870(2) 0.8439(10) 0.5438(19) 0.138(4) Uiso 1 1 d . U . . .
H14A_1 H 0.896603 0.847898 0.472576 0.166 Uiso 1 1 calc R U . . .
H14B_1 H 0.887601 0.810876 0.574225 0.166 Uiso 1 1 calc R U . . .
H1 H 0.628(8) 0.716(4) 0.644(7) 0.03(3) Uiso 1 1 d . . . . .

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
K001 O1_1 2.651(16) . ?
K001 C00Q 3.090(15) . ?
K001 C00K 3.127(16) . ?
K001 C00M 3.128(15) . ?
K001 C1_1 3.152(13) 4_575 ?
K001 C008 3.160(14) . ?
K001 C00P 3.188(14) . ?
K001 C00C 3.226(15) . ?
K001 C00N 3.248(16) . ?
K001 C006 3.253(15) . ?
K001 B2_1 3.305(15) 4_575 ?
K001 C00T 3.320(16) . ?
C005 C00G 1.372(18) . ?
C005 C006 1.394(17) . ?
C005 B1_1 1.65(2) . ?
C006 C00K 1.386(19) . ?
C006 H006 0.9500 . ?
C007 C00A 1.350(19) . ?
C007 C00E 1.354(18) . ?
C007 C8_1 1.53(2) . ?
C008 C00C 1.393(18) . ?
C008 C00M 1.39(2) . ?
C008 B2_1 1.61(2) . ?
C00A C00U 1.43(2) . ?
C00A H00A 0.9500 . ?
C00C C00O 1.478(18) . ?
C00C H00C 0.9500 . ?
C00E C00S 1.43(2) . ?
C00E H00E 0.9500 . ?
C00G C00P 1.418(19) . ?
C00G H00G 0.9500 . ?
C00I C00Y 1.35(2) . ?
C00I C00Z 1.41(2) . ?
C00I C9_1 1.44(2) . ?
C00J C013 1.35(2) . ?
C00J C00L 1.346(19) . ?
C00J C10_1 1.51(2) . ?
C00K C00Q 1.408(19) . ?
C00K H00K 0.9500 . ?
C00L C00W 1.45(2) . ?
C00L H00L 0.9500 . ?
C00M C00N 1.398(19) . ?
C00M H00M 0.9500 . ?
C00N C00T 1.401(19) . ?
C00N H00N 0.9500 . ?
C00O C00T 1.33(2) . ?
C00O H00O 0.9500 . ?
C00P C00Q 1.334(18) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00S C011 1.41(2) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U C011 1.39(2) . ?
C00U H00U 0.9500 . ?
C00W C00X 1.287(19) . ?
C00W H00W 0.9500 . ?
C00X C010 1.32(2) . ?
C00X H00X 0.9500 . ?
C00Y C019 1.50(2) . ?
C00Y H00Y 0.9500 . ?
C00Z C018 1.37(2) . ?
C00Z H00Z 0.9500 . ?
C010 C013 1.41(2) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C013 H013 0.9500 . ?
C017 C018 1.31(2) . ?
C017 C019 1.36(2) . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C019 H01A 0.9900 . ?
C019 H01B 0.9900 . ?
B1_1 N1_1 1.421(19) . ?
B1_1 C10_1 1.46(2) . ?
O1_1 C14_1 1.39(3) . ?
O1_1 C11_1 1.44(3) . ?
N1_1 C7_1 1.358(16) . ?
N1_1 B2_1 1.56(2) . ?
C1_1 C6_1 1.390(19) . ?
C1_1 C2_1 1.41(2) . ?
C1_1 B2_1 1.56(2) . ?
B2_1 H1 1.13(10) . ?
C2_1 C3_1 1.38(2) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.37(2) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.42(2) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.420(19) . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5AB_1 0.9900 . ?
C6_1 C7_1 1.476(19) . ?
C7_1 C8_1 1.405(18) . ?
C8_1 C9_1 1.439(18) . ?
C9_1 C10_1 1.436(18) . ?
C11_1 C12_1 1.59(3) . ?
C11_1 H11A_1 0.9900 . ?
C11_1 H11B_1 0.9900 . ?
C12_1 C13_1 1.34(3) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.49(3) . ?
C13_1 H13A_1 0.9900 . ?
C13_1 H13B_1 0.9900 . ?
C14_1 H14A_1 0.9900 . ?
C14_1 H14B_1 0.9900 . ?

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
O1_1 K001 C00Q 91.4(5) . . ?
O1_1 K001 C00K 117.5(5) . . ?
C00Q K001 C00K 26.2(4) . . ?
O1_1 K001 C00M 84.2(4) . . ?
C00Q K001 C00M 133.5(4) . . ?
C00K K001 C00M 131.6(4) . . ?
O1_1 K001 C1_1 92.7(4) . 4_575 ?
C00Q K001 C1_1 87.8(4) . 4_575 ?
C00K K001 C1_1 86.2(4) . 4_575 ?
C00M K001 C1_1 138.6(4) . 4_575 ?
O1_1 K001 C008 103.8(4) . . ?
C00Q K001 C008 115.9(4) . . ?
C00K K001 C008 107.1(4) . . ?
C00M K001 C008 25.5(4) . . ?
C1_1 K001 C008 150.2(4) 4_575 . ?
O1_1 K001 C00P 78.1(5) . . ?
C00Q K001 C00P 24.5(3) . . ?
C00K K001 C00P 44.6(4) . . ?
C00M K001 C00P 111.0(4) . . ?
C1_1 K001 C00P 108.7(4) 4_575 . ?
C008 K001 C00P 99.0(4) . . ?
O1_1 K001 C00C 127.6(4) . . ?
C00Q K001 C00C 116.9(4) . . ?
C00K K001 C00C 98.1(4) . . ?
C00M K001 C00C 44.0(4) . . ?
C1_1 K001 C00C 128.8(3) 4_575 . ?
C008 K001 C00C 25.2(3) . . ?
C00P K001 C00C 109.4(4) . . ?
O1_1 K001 C00N 86.1(5) . . ?
C00Q K001 C00N 158.7(4) . . ?
C00K K001 C00N 149.4(4) . . ?
C00M K001 C00N 25.2(3) . . ?
C1_1 K001 C00N 113.4(4) 4_575 . ?
C008 K001 C00N 45.0(4) . . ?
C00P K001 C00N 135.5(4) . . ?
C00C K001 C00N 51.4(4) . . ?
O1_1 K001 C006 129.0(4) . . ?
C00Q K001 C006 44.4(4) . . ?
C00K K001 C006 25.0(3) . . ?
C00M K001 C006 107.3(4) . . ?
C1_1 K001 C006 106.5(4) 4_575 . ?
C008 K001 C006 82.3(4) . . ?
C00P K001 C006 51.1(4) . . ?
C00C K001 C006 74.1(4) . . ?
C00N K001 C006 124.8(4) . . ?
O1_1 K001 B2_1 119.2(4) . 4_575 ?
C00Q K001 B2_1 94.9(4) . 4_575 ?
C00K K001 B2_1 81.4(4) . 4_575 ?
C00M K001 B2_1 127.4(4) . 4_575 ?
C1_1 K001 B2_1 27.8(4) 4_575 4_575 ?
C008 K001 B2_1 126.1(4) . 4_575 ?
C00P K001 B2_1 119.4(4) . 4_575 ?
C00C K001 B2_1 102.1(4) . 4_575 ?
C00N K001 B2_1 104.7(4) . 4_575 ?
C006 K001 B2_1 93.3(4) . 4_575 ?
O1_1 K001 C00T 108.0(5) . . ?
C00Q K001 C00T 158.4(4) . . ?
C00K K001 C00T 133.6(4) . . ?
C00M K001 C00T 43.2(3) . . ?
C1_1 K001 C00T 100.5(4) 4_575 . ?
C008 K001 C00T 51.0(4) . . ?
C00P K001 C00T 149.9(4) . . ?
C00C K001 C00T 43.1(4) . . ?
C00N K001 C00T 24.6(3) . . ?
C006 K001 C00T 113.9(4) . . ?
B2_1 K001 C00T 84.1(4) 4_575 . ?
C00G C005 C006 118.5(13) . . ?
C00G C005 B1_1 122.9(11) . . ?
C006 C005 B1_1 118.1(12) . . ?
C00G C005 K001 77.0(8) . . ?
C006 C005 K001 74.1(8) . . ?
B1_1 C005 K001 126.4(9) . . ?
C00K C006 C005 120.8(13) . . ?
C00K C006 K001 72.4(9) . . ?
C005 C006 K001 81.6(8) . . ?
C00K C006 H006 119.6 . . ?
C005 C006 H006 119.6 . . ?
K001 C006 H006 117.0 . . ?
C00A C007 C00E 122.2(15) . . ?
C00A C007 C8_1 118.5(12) . . ?
C00E C007 C8_1 119.4(13) . . ?
C00C C008 C00M 117.8(12) . . ?
C00C C008 B2_1 122.3(13) . . ?
C00M C008 B2_1 119.8(12) . . ?
C00C C008 K001 80.1(8) . . ?
C00M C008 K001 76.0(8) . . ?
B2_1 C008 K001 116.9(9) . . ?
C007 C00A C00U 119.4(13) . . ?
C007 C00A H00A 120.3 . . ?
C00U C00A H00A 120.3 . . ?
C008 C00C C00O 120.0(14) . . ?
C008 C00C K001 74.8(8) . . ?
C00O C00C K001 81.6(8) . . ?
C008 C00C H00C 120.0 . . ?
C00O C00C H00C 120.0 . . ?
K001 C00C H00C 114.2 . . ?
C007 C00E C00S 119.6(15) . . ?
C007 C00E H00E 120.2 . . ?
C00S C00E H00E 120.2 . . ?
C005 C00G C00P 121.4(13) . . ?
C005 C00G K001 79.2(8) . . ?
C00P C00G K001 72.2(8) . . ?
C005 C00G H00G 119.3 . . ?
C00P C00G H00G 119.3 . . ?
K001 C00G H00G 120.2 . . ?
C00Y C00I C00Z 117.2(16) . . ?
C00Y C00I C9_1 121.7(14) . . ?
C00Z C00I C9_1 120.8(14) . . ?
C013 C00J C00L 116.4(16) . . ?
C013 C00J C10_1 121.9(13) . . ?
C00L C00J C10_1 121.4(14) . . ?
C006 C00K C00Q 118.7(13) . . ?
C006 C00K K001 82.6(9) . . ?
C00Q C00K K001 75.5(9) . . ?
C006 C00K H00K 120.6 . . ?
C00Q C00K H00K 120.7 . . ?
K001 C00K H00K 111.9 . . ?
C00J C00L C00W 122.5(15) . . ?
C00J C00L H00L 118.7 . . ?
C00W C00L H00L 118.7 . . ?
C00N C00M C008 123.4(13) . . ?
C00N C00M K001 82.2(9) . . ?
C008 C00M K001 78.5(9) . . ?
C00N C00M H00M 118.3 . . ?
C008 C00M H00M 118.3 . . ?
K001 C00M H00M 110.7 . . ?
C00M C00N C00T 116.7(15) . . ?
C00M C00N K001 72.6(9) . . ?
C00T C00N K001 80.6(9) . . ?
C00M C00N H00N 121.6 . . ?
C00T C00N H00N 121.6 . . ?
K001 C00N H00N 116.2 . . ?
C00T C00O C00C 117.8(13) . . ?
C00T C00O K001 77.4(10) . . ?
C00C C00O K001 72.5(8) . . ?
C00T C00O H00O 121.1 . . ?
C00C C00O H00O 121.1 . . ?
K001 C00O H00O 120.1 . . ?
C00Q C00P C00G 118.8(14) . . ?
C00Q C00P K001 73.7(8) . . ?
C00G C00P K001 82.7(8) . . ?
C00Q C00P H00P 120.6 . . ?
C00G C00P H00P 120.6 . . ?
K001 C00P H00P 113.6 . . ?
C00P C00Q C00K 121.8(15) . . ?
C00P C00Q K001 81.9(9) . . ?
C00K C00Q K001 78.4(9) . . ?
C00P C00Q H00Q 119.1 . . ?
C00K C00Q H00Q 119.1 . . ?
K001 C00Q H00Q 110.7 . . ?
C011 C00S C00E 119.9(14) . . ?
C011 C00S H00S 120.1 . . ?
C00E C00S H00S 120.1 . . ?
C00O C00T C00N 124.2(13) . . ?
C00O C00T K001 79.6(10) . . ?
C00N C00T K001 74.8(9) . . ?
C00O C00T H00T 117.9 . . ?
C00N C00T H00T 117.9 . . ?
K001 C00T H00T 118.3 . . ?
C011 C00U C00A 120.6(15) . . ?
C011 C00U H00U 119.7 . . ?
C00A C00U H00U 119.7 . . ?
C00X C00W C00L 115.3(16) . . ?
C00X C00W H00W 122.4 . . ?
C00L C00W H00W 122.4 . . ?
C00W C00X C010 126.6(18) . . ?
C00W C00X H00X 116.7 . . ?
C010 C00X H00X 116.7 . . ?
C00I C00Y C019 119.2(15) . . ?
C00I C00Y H00Y 120.4 . . ?
C019 C00Y H00Y 120.4 . . ?
C018 C00Z C00I 124.4(16) . . ?
C018 C00Z H00Z 117.8 . . ?
C00I C00Z H00Z 117.8 . . ?
C00X C010 C013 116.7(16) . . ?
C00X C010 H010 121.7 . . ?
C013 C010 H010 121.7 . . ?
C00U C011 C00S 118.1(16) . . ?
C00U C011 H011 120.9 . . ?
C00S C011 H011 120.9 . . ?
C00J C013 C010 122.4(15) . . ?
C00J C013 H013 118.8 . . ?
C010 C013 H013 118.8 . . ?
C018 C017 C019 126(2) . . ?
C018 C017 H017 117.0 . . ?
C019 C017 H017 116.9 . . ?
C017 C018 C00Z 116.8(17) . . ?
C017 C018 H018 121.6 . . ?
C00Z C018 H018 121.6 . . ?
C017 C019 C00Y 115.9(17) . . ?
C017 C019 H01A 108.3 . . ?
C00Y C019 H01A 108.3 . . ?
C017 C019 H01B 108.3 . . ?
C00Y C019 H01B 108.3 . . ?
H01A C019 H01B 107.4 . . ?
N1_1 B1_1 C10_1 120.2(13) . . ?
N1_1 B1_1 C005 120.4(13) . . ?
C10_1 B1_1 C005 119.1(13) . . ?
C14_1 O1_1 C11_1 111(2) . . ?
C14_1 O1_1 K001 116.2(14) . . ?
C11_1 O1_1 K001 127.7(15) . . ?
C7_1 N1_1 B1_1 119.7(13) . . ?
C7_1 N1_1 B2_1 111.2(12) . . ?
B1_1 N1_1 B2_1 129.1(12) . . ?
C6_1 C1_1 C2_1 118.2(14) . . ?
C6_1 C1_1 B2_1 109.7(13) . . ?
C2_1 C1_1 B2_1 131.9(14) . . ?
C6_1 C1_1 K001 105.2(8) . 4_576 ?
C2_1 C1_1 K001 89.9(8) . 4_576 ?
B2_1 C1_1 K001 81.6(8) . 4_576 ?
N1_1 B2_1 C1_1 100.1(12) . . ?
N1_1 B2_1 C008 116.1(11) . . ?
C1_1 B2_1 C008 112.0(12) . . ?
N1_1 B2_1 K001 101.9(7) . 4_576 ?
C1_1 B2_1 K001 70.7(7) . 4_576 ?
C008 B2_1 K001 139.9(10) . 4_576 ?
N1_1 B2_1 H1 115(5) . . ?
C1_1 B2_1 H1 110(5) . . ?
C008 B2_1 H1 103(5) . . ?
K001 B2_1 H1 46(4) 4_576 . ?
C3_1 C2_1 C1_1 120.9(16) . . ?
C3_1 C2_1 K001 112.8(9) . 4_576 ?
C1_1 C2_1 K001 66.1(8) . 4_576 ?
C3_1 C2_1 H2_1 119.6 . . ?
C1_1 C2_1 H2_1 119.6 . . ?
K001 C2_1 H2_1 91.1 4_576 . ?
C2_1 C3_1 C4_1 121.0(18) . . ?
C2_1 C3_1 H3_1 119.5 . . ?
C4_1 C3_1 H3_1 119.5 . . ?
C3_1 C4_1 C5_1 120.4(17) . . ?
C3_1 C4_1 H4_1 119.8 . . ?
C5_1 C4_1 H4_1 119.8 . . ?
C6_1 C5_1 C4_1 117.8(15) . . ?
C6_1 C5_1 H5A_1 107.8 . . ?
C4_1 C5_1 H5A_1 107.8 . . ?
C6_1 C5_1 H5AB_1 107.8 . . ?
C4_1 C5_1 H5AB_1 107.8 . . ?
H5A_1 C5_1 H5AB_1 107.2 . . ?
C1_1 C6_1 C5_1 121.5(14) . . ?
C1_1 C6_1 C7_1 109.5(13) . . ?
C5_1 C6_1 C7_1 128.9(14) . . ?
N1_1 C7_1 C8_1 122.3(13) . . ?
N1_1 C7_1 C6_1 109.3(12) . . ?
C8_1 C7_1 C6_1 128.2(13) . . ?
C7_1 C8_1 C9_1 120.9(13) . . ?
C7_1 C8_1 C007 121.4(13) . . ?
C9_1 C8_1 C007 117.7(13) . . ?
C10_1 C9_1 C00I 122.7(14) . . ?
C10_1 C9_1 C8_1 117.9(13) . . ?
C00I C9_1 C8_1 119.0(13) . . ?
C9_1 C10_1 B1_1 118.7(14) . . ?
C9_1 C10_1 C00J 120.2(13) . . ?
B1_1 C10_1 C00J 121.1(13) . . ?
O1_1 C11_1 C12_1 100(2) . . ?
O1_1 C11_1 H11A_1 111.7 . . ?
C12_1 C11_1 H11A_1 111.7 . . ?
O1_1 C11_1 H11B_1 111.7 . . ?
C12_1 C11_1 H11B_1 111.7 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
C13_1 C12_1 C11_1 107(3) . . ?
C13_1 C12_1 H12_1 126.5 . . ?
C11_1 C12_1 H12_1 126.5 . . ?
C12_1 C13_1 C14_1 105(2) . . ?
C12_1 C13_1 H13A_1 110.7 . . ?
C14_1 C13_1 H13A_1 110.7 . . ?
C12_1 C13_1 H13B_1 110.7 . . ?
C14_1 C13_1 H13B_1 110.7 . . ?
H13A_1 C13_1 H13B_1 108.8 . . ?
O1_1 C14_1 C13_1 105(2) . . ?
O1_1 C14_1 K001 42.9(11) . . ?
C13_1 C14_1 K001 147.8(18) . . ?
O1_1 C14_1 H14A_1 110.8 . . ?
C13_1 C14_1 H14A_1 110.8 . . ?
K001 C14_1 H14A_1 86.9 . . ?
O1_1 C14_1 H14B_1 110.8 . . ?
C13_1 C14_1 H14B_1 110.8 . . ?
K001 C14_1 H14B_1 86.8 . . ?
H14A_1 C14_1 H14B_1 108.8 . . ?


####################################################################### 
# 
# 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_MaDi309_AnLa_a
_database_code_depnum_ccdc_archive 'CCDC 2301172'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2023-12-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_MaDi309_AnLa_a      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         13 Report
RESPONSE: reflection affected by beamstop
;

_audit_creation_method           'CIF-fill 1.4e (K.Radacki, 2005-23)'
_audit_creation_date             2023-05-19
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         'C46 H32 B2 K N, 4(C6 H6)'
_chemical_formula_sum            'C70 H56 B2 K N'
_chemical_formula_weight         971.87
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 '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                   18.8567(2)
_cell_length_b                   18.5384(2)
_cell_length_c                   16.4824(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.8370(10)
_cell_angle_gamma                90
_cell_volume                     5543.09(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21733
_cell_measurement_theta_min      3.4030
_cell_measurement_theta_max      74.0510

_exptl_crystal_description       block
_exptl_crystal_colour            'light purple'
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.63a (Rigaku Oxford Diffraction, 2023) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0831
0 0 1 0.0979
-1 0 -1 0.0609
1 0 1 0.0818
1 -1 -1 0.0632
-1 1 1 0.0731
0 -1 -1 0.0691
0 1 1 0.0930
-1 1 0 0.0357
1 -1 0 0.0431
0 -1 0 0.0232
0 1 0 0.0290
-1 -1 0 0.0213
1 1 0 0.0398
-1 0 0 0.0313
1 0 0 0.0458

_shelx_estimated_absorpt_T_min   0.802
_shelx_estimated_absorpt_T_max   0.945
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     15.00  69.00   0.60    2.00    --   58.47-100.00 121.00   90
  2  ω    -71.00 -17.00   0.60    2.00    --  -60.07 100.00-133.00   90
  3  ω    -80.00 -26.00   0.60    2.00    --  -69.74 100.00-133.00   90
  4  ω     27.00  81.00   0.60    2.00    --   71.35-100.00 121.00   90
  5  ω    -87.00 -33.00   0.60    2.00    --  -76.33 100.00-133.00   90
  6  ω     38.00  89.00   0.60    2.00    --   82.23-100.00 121.00   85
  7  ω     -5.00  20.20   0.60    2.00    --  -10.00  77.00 -63.52   42
  8  ω    -86.00 -59.60   0.60    2.00    --  -42.00 -47.00 -14.44   44
  9  ω   -102.00 -68.40   0.60    2.00    --  -54.00 -52.00 -99.54   56
 10  ω   -102.00 -69.60   0.60    2.00    --  -54.00 -50.00-164.72   54
 11  ω     41.00  77.00   0.60    2.00    --   71.35 -95.00-180.00   60
 12  ω   -119.00 -89.60   0.60    2.00    --  -74.00 -56.00 126.08   49
 13  ω    -92.00 -45.80   0.60    2.00    --  -76.33 112.00   0.00   77
 14  ω   -121.00 -94.60   0.60    2.00    --  -79.50 -63.00  20.37   44
 15  ω   -128.00 -94.40   0.60    2.00    --  -79.50 -48.00 -64.65   56
 16  ω   -124.00 -92.80   0.60    2.00    --  -79.50 -63.00-134.60   52
 17  ω   -128.00-102.80   0.60    2.00    --  -79.50 -52.00-149.88   42
 18  ω   -130.00 -98.80   0.60    2.00    --  -79.50 -42.00 137.12   52
 19  ω   -126.00 -96.60   0.60    2.00    --  -79.50 -49.00  99.90   49
 20  ω   -128.00-102.80   0.60    2.00    --  -79.50 -50.00 -83.18   42
 21  ω   -126.00 -96.00   0.60    2.00    --  -79.50 -55.00-164.84   50
 22  ω   -119.00 -92.60   0.60    2.00    --  -79.50-123.00 110.34   44
 23  ω   -121.00 -94.60   0.60    2.00    --  -79.50 -64.00 -66.20   44
 24  ω   -122.00 -95.00   0.60    2.00    --  -79.50 -62.00 -30.26   45
 25  ω   -126.00-100.80   0.60    2.00    --  -79.50 -57.00   7.51   42
 26  ω   -122.00 -96.80   0.60    2.00    --  -79.50 -61.00 -84.11   42
 27  ω     46.00  81.40   0.60    2.00    --   82.23-112.00 150.00   59
 28  ω     46.00  87.40   0.60    2.00    --   82.23 -95.00-180.00   69
 29  ω     44.80  96.40   0.60    2.00    --   85.25-114.00 178.87   86
 30  ω     46.00  71.20   0.60    2.00    --   85.25 -97.00-135.37   42
 31  ω     99.60 135.00   0.60    2.00    --   85.25  47.00 112.08   59
 32  ω     48.00  92.40   0.60    2.00    --   85.25-101.00-149.42   74
 33  ω    101.00 130.40   0.60    2.00    --   85.25 118.00 -62.92   49
 34  ω    101.00 127.40   0.60    2.00    --   85.25 117.00 -39.95   44
 35  ω     44.00  75.20   0.60    2.00    --   85.25 -92.00-112.83   52
 36  ω     98.00 123.20   0.60    2.00    --   85.25  43.00 -92.10   42
 37  ω    102.00 127.20   0.60    2.00    --   85.25 115.00  85.54   42
 38  ω    104.60 131.00   0.60    2.00    --   85.25 112.00-139.36   44
 39  ω     98.00 123.20   0.60    2.00    --   85.25  42.00-166.11   42
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0277694000
_diffrn_orient_matrix_UB_12      0.0784058000
_diffrn_orient_matrix_UB_13      0.0033683000
_diffrn_orient_matrix_UB_21      0.0091154000
_diffrn_orient_matrix_UB_22      -0.0080538000
_diffrn_orient_matrix_UB_23      -0.0896305000
_diffrn_orient_matrix_UB_31      -0.0797227000
_diffrn_orient_matrix_UB_32      0.0263367000
_diffrn_orient_matrix_UB_33      -0.0374624000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            57186
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.409
_diffrn_reflns_theta_max         75.418
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11140
_reflns_number_gt                8635
_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 system (CCD 42.72a 64-bit (release 07-10-2022))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.63a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.63a (Rigaku OD, 2023)'
_computing_structure_solution    "SHELXT 2018/2 (Sheldrick, 2018)'"
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          
;
 Two of the benzene solvent molecules showed disorder. The atomic displacement 
 parameters (ADPs) of overlapping atoms from different PARTs (Cl to Cl6 of 
 RESIs 9/91 and 11/111) were restrained using similarity restraint (SIMU) and 
 rigid body restraint (RIGU).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0958P)²+0.7053P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11140
_refine_ls_number_parameters     729
_refine_ls_number_restraints     504
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1595
_refine_ls_wR_factor_gt          0.1502
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.049
_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_
_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_1 B 0.88490(11) 0.26642(11) 0.66745(12) 0.0319(4) Uani 1 1 d . . . . .
N2_1 N 0.88699(7) 0.19598(8) 0.63365(9) 0.0311(3) Uani 1 1 d . . . . .
B3_1 B 0.95784(11) 0.14999(11) 0.63863(13) 0.0330(4) Uani 1 1 d . . . . .
C4_1 C 0.91903(9) 0.07819(9) 0.59204(11) 0.0319(4) Uani 1 1 d . . . . .
C5_1 C 0.94859(10) 0.01477(9) 0.56975(11) 0.0341(4) Uani 1 1 d . . . . .
H5_1 H 1.000393 0.010532 0.578908 0.041 Uiso 1 1 calc R U . . .
C6_1 C 0.90275(10) -0.04260(10) 0.53408(11) 0.0365(4) Uani 1 1 d . . . . .
H6_1 H 0.923117 -0.085105 0.517327 0.044 Uiso 1 1 calc R U . . .
C7_1 C 0.82778(11) -0.03742(10) 0.52323(11) 0.0367(4) Uani 1 1 d . . . . .
H7_1 H 0.797127 -0.077645 0.501969 0.044 Uiso 1 1 calc R U . . .
C8_1 C 0.79632(10) 0.02580(9) 0.54293(11) 0.0342(4) Uani 1 1 d . . . . .
H8_1 H 0.744579 0.028966 0.534924 0.041 Uiso 1 1 calc R U . . .
C9_1 C 0.84202(9) 0.08476(9) 0.57475(10) 0.0306(4) Uani 1 1 d . . . . .
C10_1 C 0.82306(9) 0.15865(9) 0.59692(10) 0.0313(4) Uani 1 1 d . . . . .
C11_1 C 0.75448(9) 0.19022(9) 0.58454(11) 0.0317(4) Uani 1 1 d . . . . .
C12_1 C 0.74740(9) 0.25885(10) 0.62102(11) 0.0327(4) Uani 1 1 d . . . . .
C13_1 C 0.80981(9) 0.29608(9) 0.66647(11) 0.0322(4) Uani 1 1 d . . . . .
C1_2 C 0.95910(9) 0.31160(9) 0.69483(11) 0.0332(4) Uani 1 1 d . . . . .
C2_2 C 0.97936(10) 0.35483(10) 0.63493(12) 0.0374(4) Uani 1 1 d . . . . .
H2_2 H 0.947793 0.356820 0.579140 0.045 Uiso 1 1 calc R U . . .
C3_2 C 1.04408(10) 0.39480(11) 0.65463(13) 0.0415(4) Uani 1 1 d . . . . .
H3_2 H 1.056081 0.423822 0.612746 0.050 Uiso 1 1 calc R U . . .
C4_2 C 1.09128(10) 0.39229(11) 0.73573(13) 0.0429(4) Uani 1 1 d . . . . .
H4_2 H 1.135456 0.419809 0.749731 0.051 Uiso 1 1 calc R U . . .
C5_2 C 1.07339(10) 0.34942(10) 0.79574(12) 0.0388(4) Uani 1 1 d . . . . .
H5_2 H 1.105782 0.346868 0.851050 0.047 Uiso 1 1 calc R U . . .
C6_2 C 1.00829(9) 0.31001(10) 0.77570(12) 0.0355(4) Uani 1 1 d . . . . .
H6_2 H 0.996776 0.281151 0.818019 0.043 Uiso 1 1 calc R U . . .
C1_3 C 0.80386(9) 0.36342(10) 0.71358(11) 0.0320(4) Uani 1 1 d . . . . .
C2_3 C 0.76934(9) 0.42637(10) 0.67530(12) 0.0352(4) Uani 1 1 d . . . . .
H2_3 H 0.747072 0.426914 0.616184 0.042 Uiso 1 1 calc R U . . .
C3_3 C 0.76714(10) 0.48818(10) 0.72249(12) 0.0379(4) Uani 1 1 d . . . . .
H3_3 H 0.743902 0.530533 0.695272 0.045 Uiso 1 1 calc R U . . .
C4_3 C 0.79868(10) 0.48833(10) 0.80914(12) 0.0388(4) Uani 1 1 d . . . . .
H4_3 H 0.796835 0.530517 0.841220 0.047 Uiso 1 1 calc R U . . .
C5_3 C 0.83298(10) 0.42633(10) 0.84856(12) 0.0371(4) Uani 1 1 d . . . . .
H5_3 H 0.854593 0.425917 0.907809 0.044 Uiso 1 1 calc R U . . .
C6_3 C 0.83555(9) 0.36500(10) 0.80107(11) 0.0338(4) Uani 1 1 d . . . . .
H6_3 H 0.859412 0.323008 0.828569 0.041 Uiso 1 1 calc R U . . .
C1_4 C 0.67186(9) 0.28911(10) 0.61004(12) 0.0357(4) Uani 1 1 d . . . . .
C2_4 C 0.62922(10) 0.31020(11) 0.53079(13) 0.0429(4) Uani 1 1 d . . . . .
H2_4 H 0.647845 0.304115 0.483173 0.051 Uiso 1 1 calc R U . . .
C3_4 C 0.55957(11) 0.34012(12) 0.52028(15) 0.0516(5) Uani 1 1 d . . . . .
H3_4 H 0.531146 0.354698 0.465858 0.062 Uiso 1 1 calc R U . . .
C4_4 C 0.53198(11) 0.34855(13) 0.58881(16) 0.0546(6) Uani 1 1 d . . . . .
H4_4 H 0.484578 0.369206 0.581786 0.066 Uiso 1 1 calc R U . . .
C5_4 C 0.57325(11) 0.32695(13) 0.66797(15) 0.0506(5) Uani 1 1 d . . . . .
H5_4 H 0.553683 0.331885 0.715035 0.061 Uiso 1 1 calc R U . . .
C6_4 C 0.64328(10) 0.29802(11) 0.67887(13) 0.0420(4) Uani 1 1 d . . . . .
H6_4 H 0.671777 0.284263 0.733583 0.050 Uiso 1 1 calc R U . . .
C1_5 C 0.68813(9) 0.15009(10) 0.53384(11) 0.0341(4) Uani 1 1 d . . . . .
C2_5 C 0.67731(10) 0.14228(10) 0.44716(12) 0.0400(4) Uani 1 1 d . . . . .
H2_5 H 0.708755 0.167020 0.420247 0.048 Uiso 1 1 calc R U . . .
C3_5 C 0.62128(11) 0.09891(12) 0.39968(13) 0.0485(5) Uani 1 1 d . . . . .
H3_5 H 0.614751 0.093935 0.340730 0.058 Uiso 1 1 calc R U . . .
C4_5 C 0.57490(12) 0.06289(13) 0.43809(15) 0.0530(5) Uani 1 1 d . . . . .
H4_5 H 0.537307 0.032197 0.405908 0.064 Uiso 1 1 calc R U . . .
C5_5 C 0.58353(11) 0.07177(13) 0.52368(15) 0.0522(5) Uani 1 1 d . . . . .
H5_5 H 0.551004 0.048126 0.550045 0.063 Uiso 1 1 calc R U . . .
C6_5 C 0.64007(11) 0.11552(11) 0.57127(13) 0.0426(4) Uani 1 1 d . . . . .
H6_5 H 0.645591 0.121615 0.629897 0.051 Uiso 1 1 calc R U . . .
C1_6 C 1.00743(9) 0.13388(9) 0.73434(11) 0.0333(4) Uani 1 1 d . . . . .
C2_6 C 0.98939(11) 0.10911(10) 0.80608(12) 0.0406(4) Uani 1 1 d . . . . .
H2_6 H 0.939275 0.100406 0.803982 0.049 Uiso 1 1 calc R U . . .
C3_6 C 1.04415(13) 0.09702(11) 0.88074(13) 0.0484(5) Uani 1 1 d . . . . .
H3_6 H 1.031176 0.079825 0.929075 0.058 Uiso 1 1 calc R U . . .
C4_6 C 1.11753(13) 0.10990(12) 0.88503(14) 0.0523(6) Uani 1 1 d . . . . .
H4_6 H 1.154583 0.100860 0.936040 0.063 Uiso 1 1 calc R U . . .
C5_6 C 1.13711(11) 0.13590(11) 0.81530(13) 0.0456(5) Uani 1 1 d . . . . .
H5_6 H 1.187253 0.145733 0.818554 0.055 Uiso 1 1 calc R U . . .
C6_6 C 1.08236(10) 0.14744(10) 0.74040(12) 0.0386(4) Uani 1 1 d . . . . .
C7_6 C 1.09044(10) 0.17680(10) 0.65970(13) 0.0378(4) Uani 1 1 d . . . . .
C8_6 C 1.15492(11) 0.19715(11) 0.64029(15) 0.0479(5) Uani 1 1 d . . . . .
H8_6 H 1.201448 0.190215 0.680091 0.058 Uiso 1 1 calc R U . . .
C9_6 C 1.15063(12) 0.22760(12) 0.56239(16) 0.0530(5) Uani 1 1 d . . . . .
H9_6 H 1.194333 0.242290 0.548924 0.064 Uiso 1 1 calc R U . . .
C10_6 C 1.08264(12) 0.23671(11) 0.50391(15) 0.0488(5) Uani 1 1 d . . . . .
H10_6 H 1.079927 0.258406 0.450936 0.059 Uiso 1 1 calc R U . . .
C11_6 C 1.01857(11) 0.21429(10) 0.52247(12) 0.0396(4) Uani 1 1 d . . . . .
H11_6 H 0.972479 0.219713 0.481413 0.048 Uiso 1 1 calc R U . . .
C12_6 C 1.02098(10) 0.18398(9) 0.60040(12) 0.0347(4) Uani 1 1 d . . . . .
K1_7 K 1.05563(2) -0.02519(2) 0.75003(2) 0.03678(12) Uani 1 1 d . . . . .
C1_8 C 0.62687(14) 0.54287(15) 0.53760(18) 0.0688(7) Uani 1 1 d . . . . .
H1_8 H 0.610192 0.507429 0.569756 0.083 Uiso 1 1 calc R U . . .
C2_8 C 0.64201(13) 0.61253(15) 0.56880(17) 0.0637(7) Uani 1 1 d . . . . .
H2_8 H 0.635439 0.624975 0.622194 0.076 Uiso 1 1 calc R U . . .
C3_8 C 0.66663(13) 0.66349(16) 0.52183(18) 0.0664(7) Uani 1 1 d . . . . .
H3_8 H 0.678287 0.710788 0.543546 0.080 Uiso 1 1 calc R U . . .
C4_8 C 0.67431(14) 0.6459(2) 0.4436(2) 0.0792(9) Uani 1 1 d . . . . .
H4_8 H 0.690414 0.681361 0.410971 0.095 Uiso 1 1 calc R U . . .
C5_8 C 0.65869(15) 0.5768(2) 0.4122(2) 0.0830(9) Uani 1 1 d . . . . .
H5_8 H 0.663486 0.564766 0.357921 0.100 Uiso 1 1 calc R U . . .
C6_8 C 0.63607(16) 0.52557(17) 0.4605(2) 0.0755(8) Uani 1 1 d . . . . .
H6_8 H 0.626765 0.477658 0.439914 0.091 Uiso 1 1 calc R U . . .
C1_9 C 0.8028(3) 0.3802(4) 0.4563(2) 0.0468(12) Uani 0.513(14) 1 d G U P A 1
H1_9 H 0.807528 0.364681 0.512461 0.056 Uiso 0.513(14) 1 calc R U P A 1
C2_9 C 0.8019(4) 0.4534(3) 0.4379(4) 0.0492(12) Uani 0.513(14) 1 d G U P A 1
H2_9 H 0.806095 0.487957 0.481550 0.059 Uiso 0.513(14) 1 calc R U P A 1
C3_9 C 0.7949(4) 0.4761(2) 0.3557(5) 0.0492(12) Uani 0.513(14) 1 d G U P A 1
H3_9 H 0.794333 0.526136 0.343179 0.059 Uiso 0.513(14) 1 calc R U P A 1
C4_9 C 0.7888(4) 0.4255(4) 0.2919(3) 0.0504(12) Uani 0.513(14) 1 d G U P A 1
H4_9 H 0.784004 0.441038 0.235718 0.060 Uiso 0.513(14) 1 calc R U P A 1
C5_9 C 0.7896(4) 0.3523(3) 0.3103(4) 0.0542(13) Uani 0.513(14) 1 d G U P A 1
H5_9 H 0.785438 0.317762 0.266627 0.065 Uiso 0.513(14) 1 calc R U P A 1
C6_9 C 0.7966(4) 0.3296(2) 0.3924(5) 0.0499(12) Uani 0.513(14) 1 d G U P A 1
H6_9 H 0.797200 0.279582 0.404998 0.060 Uiso 0.513(14) 1 calc R U P A 1
C1_91 C 0.8041(4) 0.3602(4) 0.4484(3) 0.0508(14) Uani 0.487(14) 1 d G U P A 2
H1_91 H 0.810556 0.331767 0.497912 0.061 Uiso 0.487(14) 1 calc R U P A 2
C2_91 C 0.8154(4) 0.4343(4) 0.4550(3) 0.0499(13) Uani 0.487(14) 1 d G U P A 2
H2_91 H 0.829665 0.456518 0.508933 0.060 Uiso 0.487(14) 1 calc R U P A 2
C3_91 C 0.8059(4) 0.4758(2) 0.3826(5) 0.0478(12) Uani 0.487(14) 1 d G U P A 2
H3_91 H 0.813652 0.526467 0.387079 0.057 Uiso 0.487(14) 1 calc R U P A 2
C4_91 C 0.7850(4) 0.4433(4) 0.3037(4) 0.0483(13) Uani 0.487(14) 1 d G U P A 2
H4_91 H 0.778530 0.471666 0.254204 0.058 Uiso 0.487(14) 1 calc R U P A 2
C5_91 C 0.7737(4) 0.3692(4) 0.2971(3) 0.0512(13) Uani 0.487(14) 1 d G U P A 2
H5_91 H 0.759420 0.346916 0.243182 0.061 Uiso 0.487(14) 1 calc R U P A 2
C6_91 C 0.7832(4) 0.3276(2) 0.3695(5) 0.0507(13) Uani 0.487(14) 1 d G U P A 2
H6_91 H 0.775432 0.276965 0.365035 0.061 Uiso 0.487(14) 1 calc R U P A 2
C1_10 C 0.42578(18) 0.18056(19) 0.4015(2) 0.0942(11) Uani 1 1 d . . . . .
H1_10 H 0.473248 0.181780 0.440661 0.113 Uiso 1 1 calc R U . . .
C2_10 C 0.40923(16) 0.22571(18) 0.3328(2) 0.0793(8) Uani 1 1 d . . . . .
H2_10 H 0.445657 0.257567 0.323473 0.095 Uiso 1 1 calc R U . . .
C3_10 C 0.34032(15) 0.22468(16) 0.27806(18) 0.0706(7) Uani 1 1 d . . . . .
H3_10 H 0.329021 0.256112 0.230735 0.085 Uiso 1 1 calc R U . . .
C4_10 C 0.28718(15) 0.17876(16) 0.29057(18) 0.0705(7) Uani 1 1 d . . . . .
H4_10 H 0.239240 0.179443 0.252419 0.085 Uiso 1 1 calc R U . . .
C5_10 C 0.30228(18) 0.13242(17) 0.3567(2) 0.0787(8) Uani 1 1 d . . . . .
H5_10 H 0.265635 0.100012 0.364440 0.094 Uiso 1 1 calc R U . . .
C6_10 C 0.3723(2) 0.13304(18) 0.4133(2) 0.0954(11) Uani 1 1 d . . . . .
H6_10 H 0.383620 0.100928 0.459964 0.114 Uiso 1 1 calc R U . . .
C1_11 C 0.5323(8) -0.1632(6) 0.3412(8) 0.080(2) Uani 0.221(5) 1 d G U P B 1
H1_11 H 0.522171 -0.202255 0.373691 0.096 Uiso 0.221(5) 1 calc R U P B 1
C2_11 C 0.6032(6) -0.1350(6) 0.3587(7) 0.076(2) Uani 0.221(5) 1 d G U P B 1
H2_11 H 0.641445 -0.154694 0.403172 0.092 Uiso 0.221(5) 1 calc R U P B 1
C3_11 C 0.6180(5) -0.0779(7) 0.3112(10) 0.077(2) Uani 0.221(5) 1 d G U P B 1
H3_11 H 0.666444 -0.058548 0.323204 0.093 Uiso 0.221(5) 1 calc R U P B 1
C4_11 C 0.5620(9) -0.0490(6) 0.2462(8) 0.0773(19) Uani 0.221(5) 1 d G U P B 1
H4_11 H 0.572168 -0.009961 0.213756 0.093 Uiso 0.221(5) 1 calc R U P B 1
C5_11 C 0.4912(7) -0.0772(8) 0.2287(7) 0.081(2) Uani 0.221(5) 1 d G U P B 1
H5_11 H 0.452893 -0.057520 0.184274 0.097 Uiso 0.221(5) 1 calc R U P B 1
C6_11 C 0.4763(4) -0.1344(9) 0.2762(9) 0.082(2) Uani 0.221(5) 1 d G U P B 1
H6_11 H 0.427893 -0.153667 0.264241 0.099 Uiso 0.221(5) 1 calc R U P B 1
C1_111 C 0.5678(2) -0.14951(17) 0.34580(19) 0.0865(12) Uani 0.779(5) 1 d G U P
B 2
H1_111 H 0.585088 -0.185026 0.388126 0.104 Uiso 0.779(5) 1 calc R U P B 2
C2_111 C 0.61720(11) -0.1024(2) 0.3246(2) 0.0838(12) Uani 0.779(5) 1 d G U P B
2
H2_111 H 0.668330 -0.105696 0.352469 0.101 Uiso 0.779(5) 1 calc R U P B 2
C3_111 C 0.59183(15) -0.05043(16) 0.2627(2) 0.0682(10) Uani 0.779(5) 1 d G U P
B 2
H3_111 H 0.625629 -0.018221 0.248217 0.082 Uiso 0.779(5) 1 calc R U P B 2
C4_111 C 0.51702(18) -0.04559(14) 0.22195(16) 0.0699(10) Uani 0.779(5) 1 d G U
P B 2
H4_111 H 0.499686 -0.010075 0.179622 0.084 Uiso 0.779(5) 1 calc R U P B 2
C5_111 C 0.46757(9) -0.09271(19) 0.2431(2) 0.0784(11) Uani 0.779(5) 1 d G U P B
2
H5_111 H 0.416444 -0.089404 0.215277 0.094 Uiso 0.779(5) 1 calc R U P B 2
C6_111 C 0.4929(2) -0.14467(15) 0.3051(3) 0.0817(11) Uani 0.779(5) 1 d G U P B
2
H6_111 H 0.459143 -0.176880 0.319529 0.098 Uiso 0.779(5) 1 calc R U P B 2


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_1 N2_1 1.424(2) . ?
B1_1 C13_1 1.515(3) . ?
B1_1 C1_2 1.587(3) . ?
N2_1 C10_1 1.378(2) . ?
N2_1 B3_1 1.568(2) . ?
B3_1 C4_1 1.609(3) . ?
B3_1 C12_6 1.619(3) . ?
B3_1 C1_6 1.627(3) . ?
C4_1 C5_1 1.393(2) . ?
C4_1 C9_1 1.407(2) . ?
C5_1 C6_1 1.395(3) . ?
C5_1 K1_7 3.1903(18) . ?
C6_1 C7_1 1.379(3) . ?
C7_1 C8_1 1.391(3) . ?
C8_1 C9_1 1.402(2) . ?
C9_1 C10_1 1.486(2) . ?
C10_1 C11_1 1.383(2) . ?
C11_1 C12_1 1.429(2) . ?
C11_1 C1_5 1.499(2) . ?
C12_1 C13_1 1.393(2) . ?
C12_1 C1_4 1.495(2) . ?
C13_1 C1_3 1.490(2) . ?
C1_2 C6_2 1.401(2) . ?
C1_2 C2_2 1.403(3) . ?
C1_2 K1_7 3.1930(18) 2_756 ?
C2_2 C3_2 1.388(3) . ?
C2_2 K1_7 3.1081(19) 2_756 ?
C3_2 C4_2 1.390(3) . ?
C3_2 K1_7 3.133(2) 2_756 ?
C4_2 C5_2 1.381(3) . ?
C4_2 K1_7 3.229(2) 2_756 ?
C5_2 C6_2 1.389(3) . ?
C5_2 K1_7 3.2999(19) 2_756 ?
C6_2 K1_7 3.2691(19) 2_756 ?
C1_3 C2_3 1.400(2) . ?
C1_3 C6_3 1.403(2) . ?
C1_3 K1_7 3.2829(17) 2_756 ?
C2_3 C3_3 1.392(3) . ?
C2_3 K1_7 3.3163(18) 2_756 ?
C3_3 C4_3 1.389(3) . ?
C3_3 K1_7 3.2573(18) 2_756 ?
C4_3 C5_3 1.390(3) . ?
C4_3 K1_7 3.1659(19) 2_756 ?
C5_3 C6_3 1.389(3) . ?
C5_3 K1_7 3.1182(19) 2_756 ?
C6_3 K1_7 3.1634(18) 2_756 ?
C1_4 C2_4 1.390(3) . ?
C1_4 C6_4 1.392(3) . ?
C2_4 C3_4 1.392(3) . ?
C3_4 C4_4 1.375(3) . ?
C4_4 C5_4 1.384(3) . ?
C5_4 C6_4 1.391(3) . ?
C1_5 C6_5 1.385(3) . ?
C1_5 C2_5 1.394(3) . ?
C2_5 C3_5 1.387(3) . ?
C3_5 C4_5 1.383(3) . ?
C4_5 C5_5 1.385(3) . ?
C5_5 C6_5 1.398(3) . ?
C1_6 C2_6 1.394(3) . ?
C1_6 C6_6 1.412(3) . ?
C1_6 K1_7 3.0759(17) . ?
C2_6 C3_6 1.392(3) . ?
C2_6 K1_7 3.0401(19) . ?
C3_6 C4_6 1.387(3) . ?
C3_6 K1_7 3.174(2) . ?
C4_6 C5_6 1.386(3) . ?
C4_6 K1_7 3.342(2) . ?
C5_6 C6_6 1.393(3) . ?
C5_6 K1_7 3.396(2) . ?
C6_6 C7_6 1.483(3) . ?
C6_6 K1_7 3.2504(19) . ?
C7_6 C8_6 1.391(3) . ?
C7_6 C12_6 1.411(3) . ?
C8_6 C9_6 1.385(3) . ?
C9_6 C10_6 1.388(3) . ?
C10_6 C11_6 1.388(3) . ?
C11_6 C12_6 1.391(3) . ?
C1_8 C6_8 1.367(4) . ?
C1_8 C2_8 1.391(4) . ?
C2_8 C3_8 1.380(4) . ?
C3_8 C4_8 1.376(4) . ?
C4_8 C5_8 1.382(5) . ?
C5_8 C6_8 1.380(5) . ?
C1_9 C2_9 1.3900 . ?
C1_9 C6_9 1.3900 . ?
C2_9 C3_9 1.3900 . ?
C3_9 C4_9 1.3900 . ?
C4_9 C5_9 1.3900 . ?
C5_9 C6_9 1.3900 . ?
C1_91 C2_91 1.3900 . ?
C1_91 C6_91 1.3900 . ?
C2_91 C3_91 1.3900 . ?
C3_91 C4_91 1.3900 . ?
C4_91 C5_91 1.3900 . ?
C5_91 C6_91 1.3900 . ?
C1_10 C2_10 1.374(5) . ?
C1_10 C6_10 1.391(5) . ?
C2_10 C3_10 1.365(4) . ?
C3_10 C4_10 1.373(4) . ?
C4_10 C5_10 1.356(4) . ?
C5_10 C6_10 1.393(5) . ?
C1_11 C2_11 1.3900 . ?
C1_11 C6_11 1.3900 . ?
C2_11 C3_11 1.3900 . ?
C3_11 C4_11 1.3900 . ?
C4_11 C5_11 1.3900 . ?
C5_11 C6_11 1.3900 . ?
C1_111 C2_111 1.3900 . ?
C1_111 C6_111 1.3900 . ?
C2_111 C3_111 1.3900 . ?
C3_111 C4_111 1.3900 . ?
C4_111 C5_111 1.3900 . ?
C5_111 C6_111 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2_1 B1_1 C13_1 117.01(16) . . ?
N2_1 B1_1 C1_2 118.60(16) . . ?
C13_1 B1_1 C1_2 124.09(16) . . ?
C10_1 N2_1 B1_1 121.18(15) . . ?
C10_1 N2_1 B3_1 112.36(14) . . ?
B1_1 N2_1 B3_1 126.31(14) . . ?
N2_1 B3_1 C4_1 98.90(14) . . ?
N2_1 B3_1 C12_6 118.33(15) . . ?
C4_1 B3_1 C12_6 115.03(15) . . ?
N2_1 B3_1 C1_6 113.99(15) . . ?
C4_1 B3_1 C1_6 112.15(15) . . ?
C12_6 B3_1 C1_6 99.19(14) . . ?
C5_1 C4_1 C9_1 119.01(16) . . ?
C5_1 C4_1 B3_1 131.41(16) . . ?
C9_1 C4_1 B3_1 109.57(15) . . ?
C4_1 C5_1 C6_1 120.54(17) . . ?
C4_1 C5_1 K1_7 98.48(11) . . ?
C6_1 C5_1 K1_7 112.16(11) . . ?
C7_1 C6_1 C5_1 119.79(17) . . ?
C6_1 C7_1 C8_1 121.05(17) . . ?
C7_1 C8_1 C9_1 119.09(17) . . ?
C8_1 C9_1 C4_1 120.23(16) . . ?
C8_1 C9_1 C10_1 130.24(16) . . ?
C4_1 C9_1 C10_1 109.52(15) . . ?
N2_1 C10_1 C11_1 121.52(16) . . ?
N2_1 C10_1 C9_1 109.30(14) . . ?
C11_1 C10_1 C9_1 129.18(15) . . ?
C10_1 C11_1 C12_1 120.38(15) . . ?
C10_1 C11_1 C1_5 118.48(15) . . ?
C12_1 C11_1 C1_5 121.13(15) . . ?
C13_1 C12_1 C11_1 120.34(15) . . ?
C13_1 C12_1 C1_4 121.08(16) . . ?
C11_1 C12_1 C1_4 118.58(15) . . ?
C12_1 C13_1 C1_3 121.49(15) . . ?
C12_1 C13_1 B1_1 118.41(16) . . ?
C1_3 C13_1 B1_1 120.10(15) . . ?
C6_2 C1_2 C2_2 116.41(16) . . ?
C6_2 C1_2 B1_1 124.25(16) . . ?
C2_2 C1_2 B1_1 119.32(15) . . ?
C6_2 C1_2 K1_7 80.54(10) . 2_756 ?
C2_2 C1_2 K1_7 73.77(10) . 2_756 ?
B1_1 C1_2 K1_7 116.27(11) . 2_756 ?
C3_2 C2_2 C1_2 122.07(17) . . ?
C3_2 C2_2 K1_7 78.16(11) . 2_756 ?
C1_2 C2_2 K1_7 80.54(10) . 2_756 ?
C2_2 C3_2 C4_2 119.89(18) . . ?
C2_2 C3_2 K1_7 76.14(11) . 2_756 ?
C4_2 C3_2 K1_7 81.26(12) . 2_756 ?
C5_2 C4_2 C3_2 119.39(18) . . ?
C5_2 C4_2 K1_7 80.69(11) . 2_756 ?
C3_2 C4_2 K1_7 73.56(11) . 2_756 ?
C4_2 C5_2 C6_2 120.36(18) . . ?
C4_2 C5_2 K1_7 74.92(11) . 2_756 ?
C6_2 C5_2 K1_7 76.56(10) . 2_756 ?
C5_2 C6_2 C1_2 121.86(18) . . ?
C5_2 C6_2 K1_7 79.04(11) . 2_756 ?
C1_2 C6_2 K1_7 74.46(10) . 2_756 ?
C2_3 C1_3 C6_3 117.47(16) . . ?
C2_3 C1_3 C13_1 123.73(15) . . ?
C6_3 C1_3 C13_1 118.79(15) . . ?
C2_3 C1_3 K1_7 79.09(10) . 2_756 ?
C6_3 C1_3 K1_7 72.71(10) . 2_756 ?
C13_1 C1_3 K1_7 116.76(11) . 2_756 ?
C3_3 C2_3 C1_3 121.03(17) . . ?
C3_3 C2_3 K1_7 75.41(10) . 2_756 ?
C1_3 C2_3 K1_7 76.42(10) . 2_756 ?
C4_3 C3_3 C2_3 120.43(17) . . ?
C4_3 C3_3 K1_7 73.85(11) . 2_756 ?
C2_3 C3_3 K1_7 80.16(10) . 2_756 ?
C3_3 C4_3 C5_3 119.54(17) . . ?
C3_3 C4_3 K1_7 81.22(11) . 2_756 ?
C5_3 C4_3 K1_7 75.31(11) . 2_756 ?
C6_3 C5_3 C4_3 119.79(17) . . ?
C6_3 C5_3 K1_7 79.05(10) . 2_756 ?
C4_3 C5_3 K1_7 79.15(11) . 2_756 ?
C5_3 C6_3 C1_3 121.74(17) . . ?
C5_3 C6_3 K1_7 75.41(10) . 2_756 ?
C1_3 C6_3 K1_7 82.25(10) . 2_756 ?
C2_4 C1_4 C6_4 118.62(17) . . ?
C2_4 C1_4 C12_1 120.46(17) . . ?
C6_4 C1_4 C12_1 120.90(17) . . ?
C1_4 C2_4 C3_4 120.9(2) . . ?
C4_4 C3_4 C2_4 119.9(2) . . ?
C3_4 C4_4 C5_4 120.01(19) . . ?
C4_4 C5_4 C6_4 120.2(2) . . ?
C5_4 C6_4 C1_4 120.36(19) . . ?
C6_5 C1_5 C2_5 118.54(17) . . ?
C6_5 C1_5 C11_1 121.97(17) . . ?
C2_5 C1_5 C11_1 119.30(16) . . ?
C3_5 C2_5 C1_5 120.95(19) . . ?
C4_5 C3_5 C2_5 120.1(2) . . ?
C3_5 C4_5 C5_5 119.71(19) . . ?
C4_5 C5_5 C6_5 120.0(2) . . ?
C1_5 C6_5 C5_5 120.68(19) . . ?
C2_6 C1_6 C6_6 118.02(17) . . ?
C2_6 C1_6 B3_1 132.38(17) . . ?
C6_6 C1_6 B3_1 109.59(16) . . ?
C2_6 C1_6 K1_7 75.39(10) . . ?
C6_6 C1_6 K1_7 84.12(10) . . ?
B3_1 C1_6 K1_7 109.63(10) . . ?
C3_6 C2_6 C1_6 120.6(2) . . ?
C3_6 C2_6 K1_7 82.51(12) . . ?
C1_6 C2_6 K1_7 78.26(10) . . ?
C4_6 C3_6 C2_6 120.4(2) . . ?
C4_6 C3_6 K1_7 84.59(13) . . ?
C2_6 C3_6 K1_7 71.72(11) . . ?
C5_6 C4_6 C3_6 120.36(18) . . ?
C5_6 C4_6 K1_7 80.34(12) . . ?
C3_6 C4_6 K1_7 71.01(12) . . ?
C4_6 C5_6 C6_6 119.2(2) . . ?
C4_6 C5_6 K1_7 75.94(12) . . ?
C6_6 C5_6 K1_7 72.09(11) . . ?
C5_6 C6_6 C1_6 121.38(19) . . ?
C5_6 C6_6 C7_6 128.22(18) . . ?
C1_6 C6_6 C7_6 110.35(16) . . ?
C5_6 C6_6 K1_7 83.85(12) . . ?
C1_6 C6_6 K1_7 70.28(10) . . ?
C7_6 C6_6 K1_7 117.42(11) . . ?
C8_6 C7_6 C12_6 121.31(19) . . ?
C8_6 C7_6 C6_6 128.02(18) . . ?
C12_6 C7_6 C6_6 110.66(16) . . ?
C9_6 C8_6 C7_6 119.36(19) . . ?
C8_6 C9_6 C10_6 120.18(19) . . ?
C9_6 C10_6 C11_6 120.3(2) . . ?
C10_6 C11_6 C12_6 120.87(19) . . ?
C11_6 C12_6 C7_6 117.90(17) . . ?
C11_6 C12_6 B3_1 132.40(16) . . ?
C7_6 C12_6 B3_1 109.63(16) . . ?
C2_6 K1_7 C1_6 26.35(5) . . ?
C2_6 K1_7 C2_2 103.15(5) . 2_746 ?
C1_6 K1_7 C2_2 129.07(5) . 2_746 ?
C2_6 K1_7 C5_3 141.76(5) . 2_746 ?
C1_6 K1_7 C5_3 117.27(5) . 2_746 ?
C2_2 K1_7 C5_3 113.39(5) 2_746 2_746 ?
C2_6 K1_7 C3_2 83.27(5) . 2_746 ?
C1_6 K1_7 C3_2 106.98(5) . 2_746 ?
C2_2 K1_7 C3_2 25.70(5) 2_746 2_746 ?
C5_3 K1_7 C3_2 134.97(5) 2_746 2_746 ?
C2_6 K1_7 C6_3 163.35(5) . 2_746 ?
C1_6 K1_7 C6_3 142.45(5) . 2_746 ?
C2_2 K1_7 C6_3 87.88(5) 2_746 2_746 ?
C5_3 K1_7 C6_3 25.53(5) 2_746 2_746 ?
C3_2 K1_7 C6_3 110.52(5) 2_746 2_746 ?
C2_6 K1_7 C4_3 119.45(6) . 2_746 ?
C1_6 K1_7 C4_3 99.18(5) . 2_746 ?
C2_2 K1_7 C4_3 126.23(5) 2_746 2_746 ?
C5_3 K1_7 C4_3 25.55(5) 2_746 2_746 ?
C3_2 K1_7 C4_3 151.87(5) 2_746 2_746 ?
C6_3 K1_7 C4_3 44.65(5) 2_746 2_746 ?
C2_6 K1_7 C3_6 25.77(5) . . ?
C1_6 K1_7 C3_6 45.53(5) . . ?
C2_2 K1_7 C3_6 91.81(6) 2_746 . ?
C5_3 K1_7 C3_6 137.71(6) 2_746 . ?
C3_2 K1_7 C3_6 80.56(6) 2_746 . ?
C6_3 K1_7 C3_6 144.03(5) 2_746 . ?
C4_3 K1_7 C3_6 112.22(6) 2_746 . ?
C2_6 K1_7 C5_1 83.39(5) . . ?
C1_6 K1_7 C5_1 66.53(5) . . ?
C2_2 K1_7 C5_1 123.28(5) 2_746 . ?
C5_3 K1_7 C5_1 85.78(5) 2_746 . ?
C3_2 K1_7 C5_1 105.27(5) 2_746 . ?
C6_3 K1_7 C5_1 101.12(5) 2_746 . ?
C4_3 K1_7 C5_1 94.38(5) 2_746 . ?
C3_6 K1_7 C5_1 108.87(5) . . ?
C2_6 K1_7 C1_2 127.93(5) . 2_746 ?
C1_6 K1_7 C1_2 152.34(5) . 2_746 ?
C2_2 K1_7 C1_2 25.69(5) 2_746 2_746 ?
C5_3 K1_7 C1_2 89.92(5) 2_746 2_746 ?
C3_2 K1_7 C1_2 45.41(5) 2_746 2_746 ?
C6_3 K1_7 C1_2 65.11(5) 2_746 2_746 ?
C4_3 K1_7 C1_2 108.24(5) 2_746 2_746 ?
C3_6 K1_7 C1_2 117.11(5) . 2_746 ?
C5_1 K1_7 C1_2 113.77(5) . 2_746 ?
C2_6 K1_7 C4_2 86.22(6) . 2_746 ?
C1_6 K1_7 C4_2 102.75(5) . 2_746 ?
C2_2 K1_7 C4_2 44.55(5) 2_746 2_746 ?
C5_3 K1_7 C4_2 127.93(5) 2_746 2_746 ?
C3_2 K1_7 C4_2 25.18(5) 2_746 2_746 ?
C6_3 K1_7 C4_2 110.26(5) 2_746 2_746 ?
C4_3 K1_7 C4_2 153.36(5) 2_746 2_746 ?
C3_6 K1_7 C4_2 94.02(6) . 2_746 ?
C5_1 K1_7 C4_2 80.82(5) . 2_746 ?
C1_2 K1_7 C4_2 52.22(5) 2_746 2_746 ?
C2_6 K1_7 C6_6 44.81(5) . . ?
C1_6 K1_7 C6_6 25.60(5) . . ?
C2_2 K1_7 C6_6 142.74(5) 2_746 . ?
C5_3 K1_7 C6_6 97.05(5) 2_746 . ?
C3_2 K1_7 C6_6 127.80(5) 2_746 . ?
C6_3 K1_7 C6_6 120.01(5) 2_746 . ?
C4_3 K1_7 C6_6 75.39(5) 2_746 . ?
C3_6 K1_7 C6_6 51.00(6) . . ?
C5_1 K1_7 C6_6 78.05(5) . . ?
C1_2 K1_7 C6_6 166.80(5) 2_746 . ?
C4_2 K1_7 C6_6 128.14(5) 2_746 . ?
C6_8 C1_8 C2_8 119.8(3) . . ?
C3_8 C2_8 C1_8 119.7(3) . . ?
C4_8 C3_8 C2_8 120.1(3) . . ?
C3_8 C4_8 C5_8 120.3(3) . . ?
C6_8 C5_8 C4_8 119.3(3) . . ?
C1_8 C6_8 C5_8 120.8(3) . . ?
C2_9 C1_9 C6_9 120.0 . . ?
C3_9 C2_9 C1_9 120.0 . . ?
C2_9 C3_9 C4_9 120.0 . . ?
C5_9 C4_9 C3_9 120.0 . . ?
C4_9 C5_9 C6_9 120.0 . . ?
C5_9 C6_9 C1_9 120.0 . . ?
C2_91 C1_91 C6_91 120.0 . . ?
C1_91 C2_91 C3_91 120.0 . . ?
C4_91 C3_91 C2_91 120.0 . . ?
C5_91 C4_91 C3_91 120.0 . . ?
C4_91 C5_91 C6_91 120.0 . . ?
C5_91 C6_91 C1_91 120.0 . . ?
C2_10 C1_10 C6_10 119.3(3) . . ?
C3_10 C2_10 C1_10 119.9(3) . . ?
C2_10 C3_10 C4_10 120.7(3) . . ?
C5_10 C4_10 C3_10 120.8(3) . . ?
C4_10 C5_10 C6_10 119.0(3) . . ?
C1_10 C6_10 C5_10 120.2(3) . . ?
C2_11 C1_11 C6_11 120.0 . . ?
C3_11 C2_11 C1_11 120.0 . . ?
C2_11 C3_11 C4_11 120.0 . . ?
C3_11 C4_11 C5_11 120.0 . . ?
C6_11 C5_11 C4_11 120.0 . . ?
C5_11 C6_11 C1_11 120.0 . . ?
C2_111 C1_111 C6_111 120.0 . . ?
C3_111 C2_111 C1_111 120.0 . . ?
C2_111 C3_111 C4_111 120.0 . . ?
C5_111 C4_111 C3_111 120.0 . . ?
C6_111 C5_111 C4_111 120.0 . . ?
C5_111 C6_111 C1_111 120.0 . . ?

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
C13_1 B1_1 N2_1 C10_1 4.0(2) . . . . ?
C1_2 B1_1 N2_1 C10_1 -169.90(15) . . . . ?
C13_1 B1_1 N2_1 B3_1 -171.22(16) . . . . ?
C1_2 B1_1 N2_1 B3_1 14.9(3) . . . . ?
C10_1 N2_1 B3_1 C4_1 2.34(18) . . . . ?
B1_1 N2_1 B3_1 C4_1 177.95(16) . . . . ?
C10_1 N2_1 B3_1 C12_6 127.16(16) . . . . ?
B1_1 N2_1 B3_1 C12_6 -57.2(2) . . . . ?
C10_1 N2_1 B3_1 C1_6 -116.83(16) . . . . ?
B1_1 N2_1 B3_1 C1_6 58.8(2) . . . . ?
N2_1 B3_1 C4_1 C5_1 176.35(18) . . . . ?
C12_6 B3_1 C4_1 C5_1 49.2(3) . . . . ?
C1_6 B3_1 C4_1 C5_1 -63.1(2) . . . . ?
N2_1 B3_1 C4_1 C9_1 -5.14(18) . . . . ?
C12_6 B3_1 C4_1 C9_1 -132.24(16) . . . . ?
C1_6 B3_1 C4_1 C9_1 115.40(16) . . . . ?
C9_1 C4_1 C5_1 C6_1 -2.7(3) . . . . ?
B3_1 C4_1 C5_1 C6_1 175.71(17) . . . . ?
C9_1 C4_1 C5_1 K1_7 -124.74(14) . . . . ?
B3_1 C4_1 C5_1 K1_7 53.7(2) . . . . ?
C4_1 C5_1 C6_1 C7_1 -2.1(3) . . . . ?
K1_7 C5_1 C6_1 C7_1 113.09(16) . . . . ?
C5_1 C6_1 C7_1 C8_1 3.6(3) . . . . ?
C6_1 C7_1 C8_1 C9_1 -0.4(3) . . . . ?
C7_1 C8_1 C9_1 C4_1 -4.4(3) . . . . ?
C7_1 C8_1 C9_1 C10_1 176.84(17) . . . . ?
C5_1 C4_1 C9_1 C8_1 6.0(3) . . . . ?
B3_1 C4_1 C9_1 C8_1 -172.77(15) . . . . ?
C5_1 C4_1 C9_1 C10_1 -175.09(15) . . . . ?
B3_1 C4_1 C9_1 C10_1 6.18(19) . . . . ?
B1_1 N2_1 C10_1 C11_1 5.8(3) . . . . ?
B3_1 N2_1 C10_1 C11_1 -178.30(16) . . . . ?
B1_1 N2_1 C10_1 C9_1 -174.79(15) . . . . ?
B3_1 N2_1 C10_1 C9_1 1.07(19) . . . . ?
C8_1 C9_1 C10_1 N2_1 174.16(17) . . . . ?
C4_1 C9_1 C10_1 N2_1 -4.66(19) . . . . ?
C8_1 C9_1 C10_1 C11_1 -6.5(3) . . . . ?
C4_1 C9_1 C10_1 C11_1 174.65(17) . . . . ?
N2_1 C10_1 C11_1 C12_1 -9.5(3) . . . . ?
C9_1 C10_1 C11_1 C12_1 171.22(16) . . . . ?
N2_1 C10_1 C11_1 C1_5 171.79(15) . . . . ?
C9_1 C10_1 C11_1 C1_5 -7.4(3) . . . . ?
C10_1 C11_1 C12_1 C13_1 2.7(3) . . . . ?
C1_5 C11_1 C12_1 C13_1 -178.64(16) . . . . ?
C10_1 C11_1 C12_1 C1_4 -176.66(16) . . . . ?
C1_5 C11_1 C12_1 C1_4 2.0(3) . . . . ?
C11_1 C12_1 C13_1 C1_3 -172.76(16) . . . . ?
C1_4 C12_1 C13_1 C1_3 6.6(3) . . . . ?
C11_1 C12_1 C13_1 B1_1 7.0(3) . . . . ?
C1_4 C12_1 C13_1 B1_1 -173.59(16) . . . . ?
N2_1 B1_1 C13_1 C12_1 -10.3(2) . . . . ?
C1_2 B1_1 C13_1 C12_1 163.24(17) . . . . ?
N2_1 B1_1 C13_1 C1_3 169.49(15) . . . . ?
C1_2 B1_1 C13_1 C1_3 -17.0(3) . . . . ?
N2_1 B1_1 C1_2 C6_2 -90.1(2) . . . . ?
C13_1 B1_1 C1_2 C6_2 96.4(2) . . . . ?
N2_1 B1_1 C1_2 C2_2 87.9(2) . . . . ?
C13_1 B1_1 C1_2 C2_2 -85.5(2) . . . . ?
N2_1 B1_1 C1_2 K1_7 173.32(12) . . . 2_756 ?
C13_1 B1_1 C1_2 K1_7 -0.1(2) . . . 2_756 ?
C6_2 C1_2 C2_2 C3_2 -0.9(3) . . . . ?
B1_1 C1_2 C2_2 C3_2 -179.05(17) . . . . ?
K1_7 C1_2 C2_2 C3_2 69.52(17) 2_756 . . . ?
C6_2 C1_2 C2_2 K1_7 -70.38(15) . . . 2_756 ?
B1_1 C1_2 C2_2 K1_7 111.43(15) . . . 2_756 ?
C1_2 C2_2 C3_2 C4_2 0.4(3) . . . . ?
K1_7 C2_2 C3_2 C4_2 71.19(17) 2_756 . . . ?
C1_2 C2_2 C3_2 K1_7 -70.76(17) . . . 2_756 ?
C2_2 C3_2 C4_2 C5_2 0.5(3) . . . . ?
K1_7 C3_2 C4_2 C5_2 68.92(17) 2_756 . . . ?
C2_2 C3_2 C4_2 K1_7 -68.41(17) . . . 2_756 ?
C3_2 C4_2 C5_2 C6_2 -1.0(3) . . . . ?
K1_7 C4_2 C5_2 C6_2 64.10(17) 2_756 . . . ?
C3_2 C4_2 C5_2 K1_7 -65.08(17) . . . 2_756 ?
C4_2 C5_2 C6_2 C1_2 0.5(3) . . . . ?
K1_7 C5_2 C6_2 C1_2 63.78(16) 2_756 . . . ?
C4_2 C5_2 C6_2 K1_7 -63.26(17) . . . 2_756 ?
C2_2 C1_2 C6_2 C5_2 0.4(3) . . . . ?
B1_1 C1_2 C6_2 C5_2 178.48(17) . . . . ?
K1_7 C1_2 C6_2 C5_2 -66.09(17) 2_756 . . . ?
C2_2 C1_2 C6_2 K1_7 66.48(14) . . . 2_756 ?
B1_1 C1_2 C6_2 K1_7 -115.43(17) . . . 2_756 ?
C12_1 C13_1 C1_3 C2_3 -61.4(2) . . . . ?
B1_1 C13_1 C1_3 C2_3 118.85(19) . . . . ?
C12_1 C13_1 C1_3 C6_3 119.85(19) . . . . ?
B1_1 C13_1 C1_3 C6_3 -60.0(2) . . . . ?
C12_1 C13_1 C1_3 K1_7 -156.05(13) . . . 2_756 ?
B1_1 C13_1 C1_3 K1_7 24.2(2) . . . 2_756 ?
C6_3 C1_3 C2_3 C3_3 0.4(3) . . . . ?
C13_1 C1_3 C2_3 C3_3 -178.41(16) . . . . ?
K1_7 C1_3 C2_3 C3_3 -63.40(16) 2_756 . . . ?
C6_3 C1_3 C2_3 K1_7 63.81(14) . . . 2_756 ?
C13_1 C1_3 C2_3 K1_7 -115.00(16) . . . 2_756 ?
C1_3 C2_3 C3_3 C4_3 -0.7(3) . . . . ?
K1_7 C2_3 C3_3 C4_3 -64.58(16) 2_756 . . . ?
C1_3 C2_3 C3_3 K1_7 63.91(16) . . . 2_756 ?
C2_3 C3_3 C4_3 C5_3 0.4(3) . . . . ?
K1_7 C3_3 C4_3 C5_3 -67.51(16) 2_756 . . . ?
C2_3 C3_3 C4_3 K1_7 67.89(17) . . . 2_756 ?
C3_3 C4_3 C5_3 C6_3 0.2(3) . . . . ?
K1_7 C4_3 C5_3 C6_3 -70.58(16) 2_756 . . . ?
C3_3 C4_3 C5_3 K1_7 70.74(17) . . . 2_756 ?
C4_3 C5_3 C6_3 C1_3 -0.4(3) . . . . ?
K1_7 C5_3 C6_3 C1_3 -71.04(16) 2_756 . . . ?
C4_3 C5_3 C6_3 K1_7 70.63(16) . . . 2_756 ?
C2_3 C1_3 C6_3 C5_3 0.1(3) . . . . ?
C13_1 C1_3 C6_3 C5_3 179.01(16) . . . . ?
K1_7 C1_3 C6_3 C5_3 67.48(16) 2_756 . . . ?
C2_3 C1_3 C6_3 K1_7 -67.34(15) . . . 2_756 ?
C13_1 C1_3 C6_3 K1_7 111.53(14) . . . 2_756 ?
C13_1 C12_1 C1_4 C2_4 113.2(2) . . . . ?
C11_1 C12_1 C1_4 C2_4 -67.4(2) . . . . ?
C13_1 C12_1 C1_4 C6_4 -65.6(2) . . . . ?
C11_1 C12_1 C1_4 C6_4 113.8(2) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.5(3) . . . . ?
C12_1 C1_4 C2_4 C3_4 -178.37(19) . . . . ?
C1_4 C2_4 C3_4 C4_4 -0.5(3) . . . . ?
C2_4 C3_4 C4_4 C5_4 -0.4(4) . . . . ?
C3_4 C4_4 C5_4 C6_4 1.3(3) . . . . ?
C4_4 C5_4 C6_4 C1_4 -1.4(3) . . . . ?
C2_4 C1_4 C6_4 C5_4 0.5(3) . . . . ?
C12_1 C1_4 C6_4 C5_4 179.31(18) . . . . ?
C10_1 C11_1 C1_5 C6_5 104.4(2) . . . . ?
C12_1 C11_1 C1_5 C6_5 -74.3(2) . . . . ?
C10_1 C11_1 C1_5 C2_5 -70.4(2) . . . . ?
C12_1 C11_1 C1_5 C2_5 110.9(2) . . . . ?
C6_5 C1_5 C2_5 C3_5 -2.2(3) . . . . ?
C11_1 C1_5 C2_5 C3_5 172.82(18) . . . . ?
C1_5 C2_5 C3_5 C4_5 0.3(3) . . . . ?
C2_5 C3_5 C4_5 C5_5 1.6(3) . . . . ?
C3_5 C4_5 C5_5 C6_5 -1.6(4) . . . . ?
C2_5 C1_5 C6_5 C5_5 2.2(3) . . . . ?
C11_1 C1_5 C6_5 C5_5 -172.69(18) . . . . ?
C4_5 C5_5 C6_5 C1_5 -0.3(3) . . . . ?
N2_1 B3_1 C1_6 C2_6 47.9(3) . . . . ?
C4_1 B3_1 C1_6 C2_6 -63.4(3) . . . . ?
C12_6 B3_1 C1_6 C2_6 174.68(18) . . . . ?
N2_1 B3_1 C1_6 C6_6 -133.52(16) . . . . ?
C4_1 B3_1 C1_6 C6_6 115.13(17) . . . . ?
C12_6 B3_1 C1_6 C6_6 -6.78(18) . . . . ?
N2_1 B3_1 C1_6 K1_7 135.82(12) . . . . ?
C4_1 B3_1 C1_6 K1_7 24.47(17) . . . . ?
C12_6 B3_1 C1_6 K1_7 -97.44(12) . . . . ?
C6_6 C1_6 C2_6 C3_6 -1.1(3) . . . . ?
B3_1 C1_6 C2_6 C3_6 177.31(18) . . . . ?
K1_7 C1_6 C2_6 C3_6 73.88(17) . . . . ?
C6_6 C1_6 C2_6 K1_7 -75.02(15) . . . . ?
B3_1 C1_6 C2_6 K1_7 103.43(19) . . . . ?
C1_6 C2_6 C3_6 C4_6 0.4(3) . . . . ?
K1_7 C2_6 C3_6 C4_6 71.99(19) . . . . ?
C1_6 C2_6 C3_6 K1_7 -71.56(16) . . . . ?
C2_6 C3_6 C4_6 C5_6 0.9(3) . . . . ?
K1_7 C3_6 C4_6 C5_6 65.97(19) . . . . ?
C2_6 C3_6 C4_6 K1_7 -65.10(17) . . . . ?
C3_6 C4_6 C5_6 C6_6 -1.4(3) . . . . ?
K1_7 C4_6 C5_6 C6_6 59.79(17) . . . . ?
C3_6 C4_6 C5_6 K1_7 -61.17(18) . . . . ?
C4_6 C5_6 C6_6 C1_6 0.6(3) . . . . ?
K1_7 C5_6 C6_6 C1_6 62.40(15) . . . . ?
C4_6 C5_6 C6_6 C7_6 177.93(19) . . . . ?
K1_7 C5_6 C6_6 C7_6 -120.31(19) . . . . ?
C4_6 C5_6 C6_6 K1_7 -61.77(18) . . . . ?
C2_6 C1_6 C6_6 C5_6 0.6(3) . . . . ?
B3_1 C1_6 C6_6 C5_6 -178.17(17) . . . . ?
K1_7 C1_6 C6_6 C5_6 -69.39(17) . . . . ?
C2_6 C1_6 C6_6 C7_6 -177.12(16) . . . . ?
B3_1 C1_6 C6_6 C7_6 4.1(2) . . . . ?
K1_7 C1_6 C6_6 C7_6 112.88(13) . . . . ?
C2_6 C1_6 C6_6 K1_7 70.01(14) . . . . ?
B3_1 C1_6 C6_6 K1_7 -108.78(13) . . . . ?
C5_6 C6_6 C7_6 C8_6 2.3(3) . . . . ?
C1_6 C6_6 C7_6 C8_6 179.79(18) . . . . ?
K1_7 C6_6 C7_6 C8_6 -102.5(2) . . . . ?
C5_6 C6_6 C7_6 C12_6 -176.54(18) . . . . ?
C1_6 C6_6 C7_6 C12_6 1.0(2) . . . . ?
K1_7 C6_6 C7_6 C12_6 78.70(16) . . . . ?
C12_6 C7_6 C8_6 C9_6 2.5(3) . . . . ?
C6_6 C7_6 C8_6 C9_6 -176.18(19) . . . . ?
C7_6 C8_6 C9_6 C10_6 -0.9(3) . . . . ?
C8_6 C9_6 C10_6 C11_6 -1.1(3) . . . . ?
C9_6 C10_6 C11_6 C12_6 1.6(3) . . . . ?
C10_6 C11_6 C12_6 C7_6 0.0(3) . . . . ?
C10_6 C11_6 C12_6 B3_1 -176.78(18) . . . . ?
C8_6 C7_6 C12_6 C11_6 -2.0(3) . . . . ?
C6_6 C7_6 C12_6 C11_6 176.87(15) . . . . ?
C8_6 C7_6 C12_6 B3_1 175.44(17) . . . . ?
C6_6 C7_6 C12_6 B3_1 -5.7(2) . . . . ?
N2_1 B3_1 C12_6 C11_6 -52.0(3) . . . . ?
C4_1 B3_1 C12_6 C11_6 64.5(2) . . . . ?
C1_6 B3_1 C12_6 C11_6 -175.68(18) . . . . ?
N2_1 B3_1 C12_6 C7_6 131.09(16) . . . . ?
C4_1 B3_1 C12_6 C7_6 -112.44(17) . . . . ?
C1_6 B3_1 C12_6 C7_6 7.37(18) . . . . ?
C6_8 C1_8 C2_8 C3_8 -0.4(4) . . . . ?
C1_8 C2_8 C3_8 C4_8 1.7(4) . . . . ?
C2_8 C3_8 C4_8 C5_8 -1.1(4) . . . . ?
C3_8 C4_8 C5_8 C6_8 -0.7(4) . . . . ?
C2_8 C1_8 C6_8 C5_8 -1.4(4) . . . . ?
C4_8 C5_8 C6_8 C1_8 2.0(4) . . . . ?
C6_9 C1_9 C2_9 C3_9 0.0 . . . . ?
C1_9 C2_9 C3_9 C4_9 0.0 . . . . ?
C2_9 C3_9 C4_9 C5_9 0.0 . . . . ?
C3_9 C4_9 C5_9 C6_9 0.0 . . . . ?
C4_9 C5_9 C6_9 C1_9 0.0 . . . . ?
C2_9 C1_9 C6_9 C5_9 0.0 . . . . ?
C6_91 C1_91 C2_91 C3_91 0.0 . . . . ?
C1_91 C2_91 C3_91 C4_91 0.0 . . . . ?
C2_91 C3_91 C4_91 C5_91 0.0 . . . . ?
C3_91 C4_91 C5_91 C6_91 0.0 . . . . ?
C4_91 C5_91 C6_91 C1_91 0.0 . . . . ?
C2_91 C1_91 C6_91 C5_91 0.0 . . . . ?
C6_10 C1_10 C2_10 C3_10 1.5(5) . . . . ?
C1_10 C2_10 C3_10 C4_10 -0.2(5) . . . . ?
C2_10 C3_10 C4_10 C5_10 -1.2(5) . . . . ?
C3_10 C4_10 C5_10 C6_10 1.4(5) . . . . ?
C2_10 C1_10 C6_10 C5_10 -1.3(5) . . . . ?
C4_10 C5_10 C6_10 C1_10 -0.1(5) . . . . ?
C6_11 C1_11 C2_11 C3_11 0.0 . . . . ?
C1_11 C2_11 C3_11 C4_11 0.0 . . . . ?
C2_11 C3_11 C4_11 C5_11 0.0 . . . . ?
C3_11 C4_11 C5_11 C6_11 0.0 . . . . ?
C4_11 C5_11 C6_11 C1_11 0.0 . . . . ?
C2_11 C1_11 C6_11 C5_11 0.0 . . . . ?
C6_111 C1_111 C2_111 C3_111 0.0 . . . . ?
C1_111 C2_111 C3_111 C4_111 0.0 . . . . ?
C2_111 C3_111 C4_111 C5_111 0.0 . . . . ?
C3_111 C4_111 C5_111 C6_111 0.0 . . . . ?
C4_111 C5_111 C6_111 C1_111 0.0 . . . . ?
C2_111 C1_111 C6_111 C5_111 0.0 . . . . ?


####################################################################### 
# 
# 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_AnLa134_AnLa_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2301173'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2023-12-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT362_AnLa134_AnLa_a_sq   
;
PROBLEM: Short  C(sp3)-C(sp2) Bond  C6_2     - C1_2     .       1.39 Ang.
RESPONSE: no sp3 carbons but aromatic carbons pi-coordinated to K
;
_vrf_PLAT911_AnLa134_AnLa_a_sq   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         58 Report
RESPONSE: reflection affected by beamstop
;
# Added during the CSD deposition process: Friday 13 October 2023 02:07 PM
# end Validation Reply Form



_audit_creation_method           'CIF-fill 1.3q (K.Radacki, 2005-22)'
_audit_creation_date             2023-02-27
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C80 H58 B4 K2 N2, 7(C6 H6)'
_chemical_formula_sum            'C122 H100 B4 K2 N2'
_chemical_formula_weight         1715.48
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 '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                   10.0169(2)
_cell_length_b                   14.8735(3)
_cell_length_c                   16.2360(3)
_cell_angle_alpha                86.734(2)
_cell_angle_beta                 84.599(2)
_cell_angle_gamma                82.053(2)
_cell_volume                     2382.70(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18689
_cell_measurement_theta_min      2.9850
_cell_measurement_theta_max      74.0490

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.424
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.42.68a (Rigaku Oxford Diffraction, 2022) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystals were grown from saturated solution of benzene at 23 °C. For data 
 collection the crystal was immersed in a film of perfluoropolyether oil, 
 mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.0287
1 1 1 0.0101
-1 -1 1 0.0656
0 -1 -1 0.0156
0 1 1 0.0136
-1 0 -1 0.0516
1 0 1 0.0103
0 -1 0 0.0038
0 1 0 0.0160

_shelx_estimated_absorpt_T_min   0.898
_shelx_estimated_absorpt_T_max   0.976
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω    -98.00 -34.00   0.50    0.70    --  -79.50 121.00-120.30  128
  2  ω    -97.00 -36.00   0.50    0.70    --  -79.50 115.00 -21.49  122
  3  ω    -97.00 -35.00   0.50    0.70    --  -79.50 116.00  85.75  124
  4  ω    -99.00 -33.00   0.50    0.70    --  -78.00 121.00 110.73  132
  5  ω    -97.00 -36.00   0.50    0.70    --  -79.50 114.00 155.64  122
  6  ω    -62.00 -36.00   0.50    0.70    --  -79.50 126.00 165.93   52
  7  ω    -97.00 -44.00   0.50    0.70    --  -79.50 114.00  31.27  106
  8  ω    -83.00 -39.00   0.50    0.70    --  -79.50  93.00  43.46   88
  9  ω    -85.00 -39.00   0.50    0.70    --  -79.50  97.00 -47.77   92
 10  ω    -89.00 -37.00   0.50    0.70    --  -79.50 102.00-144.84  104
 11  ω    -97.00 -36.00   0.50    0.70    --  -79.50 114.00 -81.33  122
 12  ω    -97.00 -36.00   0.50    0.70    --  -79.50 114.00 -31.61  122
 13  ω     66.00  96.00   0.50    0.70    --   50.00  52.00 -17.26   60
 14  ω     62.00  92.00   0.50    0.70    --   46.00  52.00  36.34   60
 15  ω     58.00  88.00   0.50    0.70    --   42.00  52.00  94.09   60
 16  ω     95.00 120.00   0.50    0.70    --   83.50 128.00 119.20   50
 17  ω     92.00 119.00   0.50    0.70    --   83.50 137.00  14.20   54
 18  ω    102.00 128.00   0.50    0.70    --   83.50 119.00 -24.19   52
 19  ω    101.00 128.00   0.50    0.70    --   83.50 124.00-153.13   54
 20  ω    100.00 126.00   0.50    0.70    --   83.50 121.00-131.80   52
 21  ω    101.00 127.00   0.50    0.70    --   83.50  60.00 -55.70   52
 22  ω    100.00 126.00   0.50    0.70    --   83.50  52.00-104.06   52
 23  ω     98.00 127.00   0.50    0.70    --   83.50  59.00-178.35   58
 24  ω     99.00 128.00   0.50    0.70    --   80.38  15.00-120.00   58
 25  ω     97.00 124.00   0.50    0.70    --   80.38  15.00 -90.00   54
 26  ω     99.00 124.00   0.50    0.70    --   83.50  53.00 139.23   50
 27  ω     64.00 131.00   0.50    0.70    --   83.50  14.00 175.20  134
 28  ω     40.00  65.00   0.50    0.70    --   80.38 -95.00 -30.00   50
 29  ω     46.00  81.00   0.50    0.70    --   83.50-119.00-144.58   70
 30  ω     70.00  96.00   0.50    0.70    --   83.50-116.00-125.38   52
 31  ω     62.00  88.00   0.50    0.70    --   80.38-112.00-180.00   52
 32  ω     45.00  98.00   0.50    0.70    --   83.50-119.00 -44.14  106
 33  ω     48.00  92.00   0.50    0.70    --   80.38-112.00   0.00   88
 34  ω     39.00 102.00   0.50    0.70    --   83.50-137.00  58.15  126
 35  ω     57.00  88.00   0.50    0.70    --   83.50-109.00  49.54   62
 36  ω     46.00  97.00   0.50    0.70    --   83.50-115.00 128.42  102
 37  ω     62.00  88.00   0.50    0.70    --   80.38-112.00 150.00   52
 38  ω     44.00  92.00   0.50    0.70    --   83.50-103.00  63.66   96
 39  ω     49.00  75.00   0.50    0.70    --   80.38 -95.00 120.00   52
 40  ω     44.00  93.00   0.50    0.70    --   83.50-105.00-128.20   98
 41  ω     40.00  65.00   0.50    0.70    --   80.38 -95.00-180.00   50
 42  ω     43.00  92.00   0.50    0.70    --   83.50-102.00 -97.07   98
 43  ω     45.00  71.00   0.50    0.70    --   80.38 -95.00 -90.00   52
 44  ω     53.00  79.00   0.50    0.70    --   80.38 -95.00 -60.00   52
 45  ω     40.00  66.00   0.50    0.70    --   80.38 -95.00   0.00   52
 46  ω   -128.00 -94.00   0.50    0.70    --  -79.50 -41.00 -36.01   68
 47  ω   -118.00 -88.00   0.50    0.70    --  -74.00 -59.00  52.10   60
 48  ω   -121.00 -95.00   0.50    0.70    --  -79.50 -65.00  94.04   52
 49  ω   -122.00 -97.00   0.50    0.70    --  -79.50 -64.00 110.77   50
 50  ω   -122.00 -95.00   0.50    0.70    --  -79.50 -65.00 136.32   54
 51  ω   -114.00 -85.00   0.50    0.70    --  -70.00 -59.00 168.42   58
 52  ω   -126.00 -95.00   0.50    0.70    --  -79.50 -52.00  38.71   62
 53  ω   -126.00 -96.00   0.50    0.70    --  -79.50 -49.00  21.83   60
 54  ω   -112.00 -81.00   0.50    0.70    --  -66.00 -52.00 -85.69   62
 55  ω   -127.00 -95.00   0.50    0.70    --  -79.50 -44.00  -4.42   64
 56  ω   -109.00 -78.00   0.50    0.70    --  -62.00 -47.00 -68.17   62
 57  ω   -109.00 -78.00   0.50    0.70    --  -62.00 -47.00-131.71   62
 58  ω   -122.00 -89.00   0.50    0.70    --  -74.00 -44.00-154.81   66
 59  ω   -126.00 -95.00   0.50    0.70    --  -79.50 -51.00-155.80   62
 60  ω   -121.00 -86.00   0.50    0.70    --  -79.50-134.00-145.28   70
 61  ω   -125.00 -88.00   0.50    0.70    --  -79.50-130.00 -80.66   74
 62  ω   -124.00 -87.00   0.50    0.70    --  -79.50-133.00 -59.74   74
 63  ω   -124.00 -87.00   0.50    0.70    --  -79.50-133.00  15.41   74
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.1032482000
_diffrn_orient_matrix_UB_12      -0.0399999000
_diffrn_orient_matrix_UB_13      -0.0468969000
_diffrn_orient_matrix_UB_21      -0.0386577000
_diffrn_orient_matrix_UB_22      0.0936052000
_diffrn_orient_matrix_UB_23      -0.0433076000
_diffrn_orient_matrix_UB_31      0.1102013000
_diffrn_orient_matrix_UB_32      -0.0244390000
_diffrn_orient_matrix_UB_33      -0.0709008000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            49032
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.736
_diffrn_reflns_theta_max         75.789
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             9623
_reflns_number_gt                7763
_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 1.171.42.68a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
The asymmetric unit contains 3.5 benzene molecules, of which one
was modelled as twofold rotationally disordered (RESI 11 and 111) in a 72:28 ratio.
The benzene rings within the disorder were idealised with AFIX 66 and the ADPs 
restrained to similarity with SIMU 0.005.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0782P)²+0.6178P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9623
_refine_ls_number_parameters     617
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1418
_refine_ls_wR_factor_gt          0.1338
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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
N1_1 N 0.44275(14) 0.16809(9) 0.38450(8) 0.0236(3) Uani 1 1 d . . . . .
K1_1 K 0.30125(4) 0.06986(3) 0.61123(2) 0.03607(12) Uani 1 1 d . . . . .
C2_1 C 0.37107(17) 0.31053(11) 0.26296(10) 0.0248(3) Uani 1 1 d . . . . .
B2_1 B 0.47262(19) 0.08328(12) 0.44416(11) 0.0244(4) Uani 1 1 d . . . . .
C3_1 C 0.49839(17) 0.25734(11) 0.25414(10) 0.0261(3) Uani 1 1 d . . . . .
C4_1 C 0.53411(18) 0.18392(12) 0.31522(11) 0.0302(4) Uani 1 1 d . . . . .
C6_1 C 0.61151(16) 0.16412(11) 0.53576(10) 0.0257(3) Uani 1 1 d . . . . .
H6_1 H 0.595139 0.217421 0.501111 0.031 Uiso 1 1 calc R U . . .
C5_1 C 0.55814(16) 0.08431(11) 0.51560(10) 0.0238(3) Uani 1 1 d . . . . .
C9_1 C 0.66388(17) 0.01028(12) 0.63836(10) 0.0266(3) Uani 1 1 d . . . . .
H9_1 H 0.683453 -0.041771 0.674086 0.032 Uiso 1 1 calc R U . . .
C8_1 C 0.71190(18) 0.08846(12) 0.65449(11) 0.0298(4) Uani 1 1 d . . . . .
H8_1 H 0.763345 0.090092 0.700511 0.036 Uiso 1 1 calc R U . . .
C7_1 C 0.68434(18) 0.16761(12) 0.60183(11) 0.0300(4) Uani 1 1 d . . . . .
H7_1 H 0.716656 0.222457 0.612827 0.036 Uiso 1 1 calc R U . . .
C10_1 C 0.58543(16) 0.00279(11) 0.57022(10) 0.0240(3) Uani 1 1 d . . . . .
C1_1 C 0.28127(17) 0.29578(11) 0.33364(10) 0.0258(3) Uani 1 1 d . . . . .
B1_1 B 0.31945(18) 0.22499(12) 0.39423(10) 0.0205(3) Uani 1 1 d . . . . .
C6_2 C 0.78306(19) 0.12276(12) 0.34163(11) 0.0332(4) Uani 1 1 d . . . . .
H6_2 H 0.777898 0.162778 0.385722 0.040 Uiso 1 1 calc R U . . .
C5_2 C 0.9044(2) 0.06807(13) 0.32048(12) 0.0368(4) Uani 1 1 d . . . . .
H5_2 H 0.981064 0.071769 0.349742 0.044 Uiso 1 1 calc R U . . .
C4_2 C 0.91432(19) 0.00815(13) 0.25700(11) 0.0345(4) Uani 1 1 d . . . . .
H4_2 H 0.997103 -0.029429 0.243024 0.041 Uiso 1 1 calc R U . . .
C3_2 C 0.8026(2) 0.00378(12) 0.21440(11) 0.0341(4) Uani 1 1 d . . . . .
H3_2 H 0.808128 -0.037177 0.171016 0.041 Uiso 1 1 calc R U . . .
C2_2 C 0.6815(2) 0.05946(12) 0.23501(10) 0.0315(4) Uani 1 1 d . . . . .
H2_2 H 0.605605 0.056374 0.204794 0.038 Uiso 1 1 calc R U . . .
C1_2 C 0.66923(18) 0.11996(11) 0.29944(10) 0.0273(4) Uani 1 1 d . . . . .
C1_3 C 0.22365(17) 0.21390(11) 0.47300(10) 0.0267(3) Uani 1 1 d . . . . .
C2_3 C 0.12512(18) 0.15583(13) 0.47820(11) 0.0331(4) Uani 1 1 d . . . . .
H2_3 H 0.122739 0.116819 0.434177 0.040 Uiso 1 1 calc R U . . .
C3_3 C 0.03010(19) 0.15353(13) 0.54625(12) 0.0357(4) Uani 1 1 d . . . . .
H3_3 H -0.037235 0.114149 0.548009 0.043 Uiso 1 1 calc R U . . .
C4_3 C 0.03420(18) 0.20926(13) 0.61179(11) 0.0334(4) Uani 1 1 d . . . . .
H4_3 H -0.030296 0.208101 0.658516 0.040 Uiso 1 1 calc R U . . .
C5_3 C 0.13257(19) 0.26624(12) 0.60847(11) 0.0326(4) Uani 1 1 d . . . . .
H5_3 H 0.136639 0.303511 0.653538 0.039 Uiso 1 1 calc R U . . .
C6_3 C 0.22596(19) 0.26941(12) 0.53936(11) 0.0303(4) Uani 1 1 d . . . . .
H6_3 H 0.291966 0.309784 0.537355 0.036 Uiso 1 1 calc R U . . .
C1_4 C 0.59738(17) 0.27030(11) 0.18040(10) 0.0275(4) Uani 1 1 d . . . . .
C2_4 C 0.5710(2) 0.25107(12) 0.10108(11) 0.0326(4) Uani 1 1 d . . . . .
H2_4 H 0.486975 0.231728 0.092656 0.039 Uiso 1 1 calc R U . . .
C3_4 C 0.6662(2) 0.25984(13) 0.03399(12) 0.0384(4) Uani 1 1 d . . . . .
H3_4 H 0.646679 0.246668 -0.019837 0.046 Uiso 1 1 calc R U . . .
C4_4 C 0.7888(2) 0.28755(13) 0.04525(12) 0.0396(5) Uani 1 1 d . . . . .
H4_4 H 0.854071 0.292838 -0.000523 0.048 Uiso 1 1 calc R U . . .
C5_4 C 0.8160(2) 0.30758(14) 0.12348(13) 0.0399(4) Uani 1 1 d . . . . .
H5_4 H 0.899875 0.327337 0.131422 0.048 Uiso 1 1 calc R U . . .
C6_4 C 0.72078(19) 0.29892(13) 0.19083(11) 0.0332(4) Uani 1 1 d . . . . .
H6_4 H 0.740482 0.312735 0.244435 0.040 Uiso 1 1 calc R U . . .
C1_5 C 0.32971(18) 0.37874(11) 0.19556(10) 0.0280(4) Uani 1 1 d . . . . .
C2_5 C 0.2140(2) 0.37245(13) 0.15657(11) 0.0343(4) Uani 1 1 d . . . . .
H2_5 H 0.157072 0.328489 0.176598 0.041 Uiso 1 1 calc R U . . .
C3_5 C 0.1802(2) 0.42932(14) 0.08883(12) 0.0431(5) Uani 1 1 d . . . . .
H3_5 H 0.100970 0.423841 0.062621 0.052 Uiso 1 1 calc R U . . .
C4_5 C 0.2619(3) 0.49410(14) 0.05941(12) 0.0460(5) Uani 1 1 d . . . . .
H4_5 H 0.240110 0.532190 0.012266 0.055 Uiso 1 1 calc R U . . .
C5_5 C 0.3751(2) 0.50309(13) 0.09880(12) 0.0413(5) Uani 1 1 d . . . . .
H5_5 H 0.429898 0.548512 0.079468 0.050 Uiso 1 1 calc R U . . .
C6_5 C 0.4096(2) 0.44615(12) 0.16664(11) 0.0329(4) Uani 1 1 d . . . . .
H6_5 H 0.487659 0.452992 0.193481 0.040 Uiso 1 1 calc R U . . .
C1_6 C 0.14968(18) 0.35651(11) 0.34951(10) 0.0277(4) Uani 1 1 d . . . . .
C2_6 C 0.02577(18) 0.32478(13) 0.34797(11) 0.0323(4) Uani 1 1 d . . . . .
H2_6 H 0.023365 0.264554 0.332145 0.039 Uiso 1 1 calc R U . . .
C3_6 C -0.0949(2) 0.38029(14) 0.36937(12) 0.0384(4) Uani 1 1 d . . . . .
H3_6 H -0.178864 0.357567 0.368600 0.046 Uiso 1 1 calc R U . . .
C4_6 C -0.0928(2) 0.46867(14) 0.39179(12) 0.0399(5) Uani 1 1 d . . . . .
H4_6 H -0.175058 0.506592 0.406234 0.048 Uiso 1 1 calc R U . . .
C5_6 C 0.0294(2) 0.50119(14) 0.39300(13) 0.0409(5) Uani 1 1 d . . . . .
H5_6 H 0.031245 0.561718 0.408177 0.049 Uiso 1 1 calc R U . . .
C6_6 C 0.14995(19) 0.44557(12) 0.37204(12) 0.0345(4) Uani 1 1 d . . . . .
H6_6 H 0.233606 0.468597 0.373095 0.041 Uiso 1 1 calc R U . . .
C1_7 C 0.4078(2) 0.2606(2) 0.74792(16) 0.0611(7) Uani 1 1 d . . . . .
H1_7 H 0.426436 0.248921 0.690780 0.073 Uiso 1 1 calc R U . . .
C2_7 C 0.4287(2) 0.19107(19) 0.80629(17) 0.0581(6) Uani 1 1 d . . . . .
H2_7 H 0.462031 0.131259 0.789828 0.070 Uiso 1 1 calc R U . . .
C3_7 C 0.4008(3) 0.2085(2) 0.88910(16) 0.0581(6) Uani 1 1 d . . . . .
H3_7 H 0.413803 0.160345 0.929764 0.070 Uiso 1 1 calc R U . . .
C4_7 C 0.3545(2) 0.2951(2) 0.91306(15) 0.0567(6) Uani 1 1 d . . . . .
H4_7 H 0.336598 0.306898 0.970221 0.068 Uiso 1 1 calc R U . . .
C5_7 C 0.3341(2) 0.36421(19) 0.85496(17) 0.0574(6) Uani 1 1 d . . . . .
H5_7 H 0.302023 0.424096 0.871686 0.069 Uiso 1 1 calc R U . . .
C6_7 C 0.3600(2) 0.3474(2) 0.77176(16) 0.0596(6) Uani 1 1 d . . . . .
H6_7 H 0.344872 0.395480 0.731211 0.072 Uiso 1 1 calc R U . . .
C1_8 C 0.1456(2) 0.64368(16) 0.21457(13) 0.0499(6) Uani 1 1 d . . . . .
H1_8 H 0.171944 0.584627 0.237992 0.060 Uiso 1 1 calc R U . . .
C2_8 C 0.2357(2) 0.70641(19) 0.20552(13) 0.0505(6) Uani 1 1 d . . . . .
H2_8 H 0.323949 0.690813 0.223272 0.061 Uiso 1 1 calc R U . . .
C3_8 C 0.1978(2) 0.79186(17) 0.17071(13) 0.0482(6) Uani 1 1 d . . . . .
H3_8 H 0.260145 0.834936 0.164153 0.058 Uiso 1 1 calc R U . . .
C4_8 C 0.0707(2) 0.81447(15) 0.14571(13) 0.0462(5) Uani 1 1 d . . . . .
H4_8 H 0.044853 0.873297 0.121664 0.055 Uiso 1 1 calc R U . . .
C5_8 C -0.0203(2) 0.75228(17) 0.15519(13) 0.0479(5) Uani 1 1 d . . . . .
H5_8 H -0.108879 0.768376 0.138022 0.058 Uiso 1 1 calc R U . . .
C6_8 C 0.0174(2) 0.66673(16) 0.18962(14) 0.0478(5) Uani 1 1 d . . . . .
H6_8 H -0.045136 0.623752 0.196105 0.057 Uiso 1 1 calc R U . . .
C1_10 C 0.5278(2) 0.41717(14) 0.54206(14) 0.0447(5) Uani 1 1 d . . . . .
H1_10 H 0.547042 0.360228 0.571059 0.054 Uiso 1 1 calc R U . . .
C2_10 C 0.5102(2) 0.49671(14) 0.58451(14) 0.0415(5) Uani 1 1 d . . . . .
H2_10 H 0.517139 0.494312 0.642569 0.050 Uiso 1 1 calc R U . . .
C3_10 C 0.4824(2) 0.57961(14) 0.54231(14) 0.0436(5) Uani 1 1 d . . . . .
H3_10 H 0.470411 0.634254 0.571308 0.052 Uiso 1 1 calc R U . . .
C1_11 C 0.1535(3) 0.13175(16) 0.12990(19) 0.0509(8) Uani 0.723(5) 1 d G U P A 1
H1_11 H 0.102914 0.177267 0.163175 0.061 Uiso 0.723(5) 1 calc R U P A 1
C2_11 C 0.2879(3) 0.10168(19) 0.14298(12) 0.0469(7) Uani 0.723(5) 1 d G U P A 1
H2_11 H 0.329034 0.126634 0.185206 0.056 Uiso 0.723(5) 1 calc R U P A 1
C3_11 C 0.36192(18) 0.03508(17) 0.0943(2) 0.0511(8) Uani 0.723(5) 1 d G U P A 1
H3_11 H 0.453720 0.014528 0.103233 0.061 Uiso 0.723(5) 1 calc R U P A 1
C4_11 C 0.3017(2) -0.00143(18) 0.03251(18) 0.0482(7) Uani 0.723(5) 1 d G U P A
1
H4_11 H 0.352287 -0.046945 -0.000771 0.058 Uiso 0.723(5) 1 calc R U P A 1
C5_11 C 0.1673(3) 0.0286(2) 0.01942(12) 0.0426(7) Uani 0.723(5) 1 d G U P A 1
H5_11 H 0.126167 0.003686 -0.022803 0.051 Uiso 0.723(5) 1 calc R U P A 1
C6_11 C 0.09328(17) 0.09524(17) 0.0681(2) 0.0476(7) Uani 0.723(5) 1 d G U P A 1
H6_11 H 0.001479 0.115792 0.059169 0.057 Uiso 0.723(5) 1 calc R U P A 1
C1_111 C 0.2177(10) 0.0041(5) 0.0149(3) 0.0474(12) Uani 0.277(5) 1 d G U P A 2
H1_111 H 0.209649 -0.031667 -0.030591 0.057 Uiso 0.277(5) 1 calc R U P A 2
C2_111 C 0.3249(7) -0.0187(4) 0.0640(5) 0.0484(12) Uani 0.277(5) 1 d G U P A 2
H2_111 H 0.390082 -0.070086 0.052019 0.058 Uiso 0.277(5) 1 calc R U P A 2
C3_111 C 0.3366(7) 0.0335(5) 0.1305(5) 0.0466(12) Uani 0.277(5) 1 d G U P A 2
H3_111 H 0.409891 0.017944 0.164086 0.056 Uiso 0.277(5) 1 calc R U P A 2
C4_111 C 0.2412(9) 0.1087(5) 0.1480(3) 0.0461(12) Uani 0.277(5) 1 d G U P A 2
H4_111 H 0.249267 0.144392 0.193543 0.055 Uiso 0.277(5) 1 calc R U P A 2
C5_111 C 0.1340(7) 0.1315(4) 0.0990(5) 0.0489(13) Uani 0.277(5) 1 d G U P A 2
H5_111 H 0.068832 0.182812 0.110935 0.059 Uiso 0.277(5) 1 calc R U P A 2
C6_111 C 0.1223(8) 0.0792(5) 0.0324(5) 0.0500(12) Uani 0.277(5) 1 d G U P A 2
H6_111 H 0.049021 0.094784 -0.001133 0.060 Uiso 0.277(5) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1_1 B1_1 1.399(2) . ?
N1_1 C4_1 1.412(2) . ?
N1_1 B2_1 1.559(2) . ?
K1_1 C5_1 2.9054(16) . ?
K1_1 C10_1 2.9112(16) . ?
K1_1 C2_3 3.0318(19) . ?
K1_1 C2_2 3.0666(18) 2_656 ?
K1_1 C3_3 3.081(2) . ?
K1_1 B2_1 3.0823(18) . ?
K1_1 C1_2 3.0894(16) 2_656 ?
K1_1 B2_1 3.0903(18) 2_656 ?
K1_1 C1_3 3.0905(17) . ?
K1_1 C3_2 3.1150(18) 2_656 ?
K1_1 C6_2 3.1312(19) 2_656 ?
K1_1 C6_3 3.1450(18) . ?
C2_1 C3_1 1.404(2) . ?
C2_1 C1_1 1.416(2) . ?
C2_1 C1_5 1.497(2) . ?
B2_1 C5_1 1.507(2) . ?
B2_1 C10_1 1.516(2) 2_656 ?
C3_1 C4_1 1.463(2) . ?
C3_1 C1_4 1.502(2) . ?
C4_1 C1_2 1.552(2) . ?
C6_1 C7_1 1.360(2) . ?
C6_1 C5_1 1.433(2) . ?
C6_1 H6_1 0.9500 . ?
C5_1 C10_1 1.471(2) . ?
C9_1 C8_1 1.366(2) . ?
C9_1 C10_1 1.434(2) . ?
C9_1 H9_1 0.9500 . ?
C8_1 C7_1 1.426(3) . ?
C8_1 H8_1 0.9500 . ?
C7_1 H7_1 0.9500 . ?
C1_1 B1_1 1.437(2) . ?
C1_1 C1_6 1.501(2) . ?
B1_1 C1_3 1.540(2) . ?
C6_2 C1_2 1.391(3) . ?
C6_2 C5_2 1.391(3) . ?
C6_2 H6_2 0.9500 . ?
C5_2 C4_2 1.388(3) . ?
C5_2 H5_2 0.9500 . ?
C4_2 C3_2 1.381(3) . ?
C4_2 H4_2 0.9500 . ?
C3_2 C2_2 1.395(2) . ?
C3_2 H3_2 0.9500 . ?
C2_2 C1_2 1.404(2) . ?
C2_2 H2_2 0.9500 . ?
C1_3 C2_3 1.392(3) . ?
C1_3 C6_3 1.398(2) . ?
C2_3 C3_3 1.391(3) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.393(3) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.381(3) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.395(2) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 C6_4 1.390(3) . ?
C1_4 C2_4 1.392(2) . ?
C2_4 C3_4 1.391(3) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.379(3) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.381(3) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.394(3) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_5 C2_5 1.388(3) . ?
C1_5 C6_5 1.401(2) . ?
C2_5 C3_5 1.387(3) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.386(3) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.378(3) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.391(3) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_6 C2_6 1.390(3) . ?
C1_6 C6_6 1.395(2) . ?
C2_6 C3_6 1.393(2) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.387(3) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.379(3) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.392(3) . ?
C5_6 H5_6 0.9500 . ?
C6_6 H6_6 0.9500 . ?
C1_7 C2_7 1.370(4) . ?
C1_7 C6_7 1.377(4) . ?
C1_7 H1_7 0.9500 . ?
C2_7 C3_7 1.379(4) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.373(4) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.362(4) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.382(4) . ?
C5_7 H5_7 0.9500 . ?
C6_7 H6_7 0.9500 . ?
C1_8 C6_8 1.375(3) . ?
C1_8 C2_8 1.378(3) . ?
C1_8 H1_8 0.9500 . ?
C2_8 C3_8 1.380(4) . ?
C2_8 H2_8 0.9500 . ?
C3_8 C4_8 1.364(3) . ?
C3_8 H3_8 0.9500 . ?
C4_8 C5_8 1.379(3) . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.378(3) . ?
C5_8 H5_8 0.9500 . ?
C6_8 H6_8 0.9500 . ?
C1_10 C3_10 1.381(3) 2_666 ?
C1_10 C2_10 1.385(3) . ?
C1_10 H1_10 0.9500 . ?
C2_10 C3_10 1.383(3) . ?
C2_10 H2_10 0.9500 . ?
C3_10 H3_10 0.9500 . ?
C1_11 C2_11 1.3900 . ?
C1_11 C6_11 1.3900 . ?
C1_11 H1_11 0.9500 . ?
C2_11 C3_11 1.3900 . ?
C2_11 H2_11 0.9500 . ?
C3_11 C4_11 1.3900 . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.3900 . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.3900 . ?
C5_11 H5_11 0.9500 . ?
C6_11 H6_11 0.9500 . ?
C1_111 C2_111 1.3900 . ?
C1_111 C6_111 1.3900 . ?
C1_111 H1_111 0.9500 . ?
C2_111 C3_111 1.3900 . ?
C2_111 H2_111 0.9500 . ?
C3_111 C4_111 1.3900 . ?
C3_111 H3_111 0.9500 . ?
C4_111 C5_111 1.3900 . ?
C4_111 H4_111 0.9500 . ?
C5_111 C6_111 1.3900 . ?
C5_111 H5_111 0.9500 . ?
C6_111 H6_111 0.9500 . ?

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
B1_1 N1_1 C4_1 118.74(14) . . ?
B1_1 N1_1 B2_1 120.50(13) . . ?
C4_1 N1_1 B2_1 120.50(13) . . ?
C5_1 K1_1 C10_1 29.29(4) . . ?
C5_1 K1_1 C2_3 95.96(5) . . ?
C10_1 K1_1 C2_3 120.71(5) . . ?
C5_1 K1_1 C2_2 114.84(5) . 2_656 ?
C10_1 K1_1 C2_2 86.42(5) . 2_656 ?
C2_3 K1_1 C2_2 145.79(5) . 2_656 ?
C5_1 K1_1 C3_3 121.70(5) . . ?
C10_1 K1_1 C3_3 146.80(5) . . ?
C2_3 K1_1 C3_3 26.29(5) . . ?
C2_2 K1_1 C3_3 122.73(5) 2_656 . ?
C5_1 K1_1 B2_1 28.97(5) . . ?
C10_1 K1_1 B2_1 51.00(5) . . ?
C2_3 K1_1 B2_1 69.85(5) . . ?
C2_2 K1_1 B2_1 134.50(5) 2_656 . ?
C3_3 K1_1 B2_1 96.13(5) . . ?
C5_1 K1_1 C1_2 106.29(5) . 2_656 ?
C10_1 K1_1 C1_2 77.57(5) . 2_656 ?
C2_3 K1_1 C1_2 132.86(5) . 2_656 ?
C2_2 K1_1 C1_2 26.37(4) 2_656 2_656 ?
C3_3 K1_1 C1_2 120.72(5) . 2_656 ?
B2_1 K1_1 C1_2 115.10(5) . 2_656 ?
C5_1 K1_1 B2_1 51.14(5) . 2_656 ?
C10_1 K1_1 B2_1 29.06(5) . 2_656 ?
C2_3 K1_1 B2_1 116.00(5) . 2_656 ?
C2_2 K1_1 B2_1 76.80(5) 2_656 2_656 ?
C3_3 K1_1 B2_1 134.84(5) . 2_656 ?
B2_1 K1_1 B2_1 58.25(6) . 2_656 ?
C1_2 K1_1 B2_1 58.00(5) 2_656 2_656 ?
C5_1 K1_1 C1_3 76.89(5) . . ?
C10_1 K1_1 C1_3 105.55(4) . . ?
C2_3 K1_1 C1_3 26.27(5) . . ?
C2_2 K1_1 C1_3 167.96(5) 2_656 . ?
C3_3 K1_1 C1_3 46.37(5) . . ?
B2_1 K1_1 C1_3 57.29(5) . . ?
C1_2 K1_1 C1_3 156.75(5) 2_656 . ?
B2_1 K1_1 C1_3 114.35(5) 2_656 . ?
C5_1 K1_1 C3_2 138.31(5) . 2_656 ?
C10_1 K1_1 C3_2 111.58(5) . 2_656 ?
C2_3 K1_1 C3_2 125.73(5) . 2_656 ?
C2_2 K1_1 C3_2 26.07(5) 2_656 2_656 ?
C3_3 K1_1 C3_2 99.88(5) . 2_656 ?
B2_1 K1_1 C3_2 160.43(5) . 2_656 ?
C1_2 K1_1 C3_2 46.35(4) 2_656 2_656 ?
B2_1 K1_1 C3_2 102.24(5) 2_656 2_656 ?
C1_3 K1_1 C3_2 141.98(5) . 2_656 ?
C5_1 K1_1 C6_2 119.29(5) . 2_656 ?
C10_1 K1_1 C6_2 94.68(5) . 2_656 ?
C2_3 K1_1 C6_2 107.31(5) . 2_656 ?
C2_2 K1_1 C6_2 45.30(5) 2_656 2_656 ?
C3_3 K1_1 C6_2 96.15(5) . 2_656 ?
B2_1 K1_1 C6_2 114.55(5) . 2_656 ?
C1_2 K1_1 C6_2 25.83(5) 2_656 2_656 ?
B2_1 K1_1 C6_2 68.32(5) 2_656 2_656 ?
C1_3 K1_1 C6_2 132.67(5) . 2_656 ?
C3_2 K1_1 C6_2 52.68(5) 2_656 2_656 ?
C5_1 K1_1 C6_3 83.13(5) . . ?
C10_1 K1_1 C6_3 111.60(5) . . ?
C2_3 K1_1 C6_3 45.48(5) . . ?
C2_2 K1_1 C6_3 147.42(5) 2_656 . ?
C3_3 K1_1 C6_3 52.93(5) . . ?
B2_1 K1_1 C6_3 73.96(5) . . ?
C1_2 K1_1 C6_3 170.43(5) 2_656 . ?
B2_1 K1_1 C6_3 131.48(5) 2_656 . ?
C1_3 K1_1 C6_3 25.89(4) . . ?
C3_2 K1_1 C6_3 124.99(5) 2_656 . ?
C6_2 K1_1 C6_3 149.08(5) 2_656 . ?
C3_1 C2_1 C1_1 119.46(15) . . ?
C3_1 C2_1 C1_5 119.48(14) . . ?
C1_1 C2_1 C1_5 120.98(15) . . ?
C5_1 B2_1 C10_1 119.03(15) . 2_656 ?
C5_1 B2_1 N1_1 121.85(15) . . ?
C10_1 B2_1 N1_1 119.12(15) 2_656 . ?
C5_1 B2_1 K1_1 68.99(9) . . ?
C10_1 B2_1 K1_1 82.20(9) 2_656 . ?
N1_1 B2_1 K1_1 119.56(10) . . ?
C5_1 B2_1 K1_1 82.34(9) . 2_656 ?
C10_1 B2_1 K1_1 68.90(9) 2_656 2_656 ?
N1_1 B2_1 K1_1 118.66(10) . 2_656 ?
K1_1 B2_1 K1_1 121.75(6) . 2_656 ?
C2_1 C3_1 C4_1 119.93(15) . . ?
C2_1 C3_1 C1_4 121.57(15) . . ?
C4_1 C3_1 C1_4 118.41(14) . . ?
N1_1 C4_1 C3_1 120.26(15) . . ?
N1_1 C4_1 C1_2 120.69(14) . . ?
C3_1 C4_1 C1_2 118.92(14) . . ?
C7_1 C6_1 C5_1 123.51(16) . . ?
C7_1 C6_1 H6_1 118.2 . . ?
C5_1 C6_1 H6_1 118.2 . . ?
C6_1 C5_1 C10_1 117.01(15) . . ?
C6_1 C5_1 B2_1 122.50(15) . . ?
C10_1 C5_1 B2_1 120.44(14) . . ?
C6_1 C5_1 K1_1 110.54(10) . . ?
C10_1 C5_1 K1_1 75.58(9) . . ?
B2_1 C5_1 K1_1 82.04(9) . . ?
C6_1 C5_1 K1_1 127.27(10) . 2_656 ?
C10_1 C5_1 K1_1 76.62(8) . 2_656 ?
B2_1 C5_1 K1_1 70.32(9) . 2_656 ?
K1_1 C5_1 K1_1 122.14(5) . 2_656 ?
C8_1 C9_1 C10_1 123.31(16) . . ?
C8_1 C9_1 H9_1 118.3 . . ?
C10_1 C9_1 H9_1 118.3 . . ?
C9_1 C8_1 C7_1 119.59(16) . . ?
C9_1 C8_1 H8_1 120.2 . . ?
C7_1 C8_1 H8_1 120.2 . . ?
C6_1 C7_1 C8_1 119.59(16) . . ?
C6_1 C7_1 H7_1 120.2 . . ?
C8_1 C7_1 H7_1 120.2 . . ?
C9_1 C10_1 C5_1 116.98(15) . . ?
C9_1 C10_1 B2_1 122.45(15) . 2_656 ?
C5_1 C10_1 B2_1 120.53(15) . 2_656 ?
C9_1 C10_1 K1_1 111.13(10) . . ?
C5_1 C10_1 K1_1 75.13(9) . . ?
B2_1 C10_1 K1_1 82.04(9) 2_656 . ?
C9_1 C10_1 K1_1 126.60(10) . 2_656 ?
C5_1 C10_1 K1_1 77.22(8) . 2_656 ?
B2_1 C10_1 K1_1 70.24(9) 2_656 2_656 ?
K1_1 C10_1 K1_1 122.22(5) . 2_656 ?
C2_1 C1_1 B1_1 119.83(15) . . ?
C2_1 C1_1 C1_6 121.24(15) . . ?
B1_1 C1_1 C1_6 118.82(14) . . ?
N1_1 B1_1 C1_1 121.65(15) . . ?
N1_1 B1_1 C1_3 119.49(14) . . ?
C1_1 B1_1 C1_3 118.83(14) . . ?
C1_2 C6_2 C5_2 121.25(16) . . ?
C1_2 C6_2 K1_1 75.41(10) . 2_656 ?
C5_2 C6_2 K1_1 79.55(11) . 2_656 ?
C1_2 C6_2 H6_2 119.4 . . ?
C5_2 C6_2 H6_2 119.4 . . ?
K1_1 C6_2 H6_2 116.2 2_656 . ?
C4_2 C5_2 C6_2 120.60(18) . . ?
C4_2 C5_2 K1_1 77.20(11) . 2_656 ?
C6_2 C5_2 K1_1 75.03(11) . 2_656 ?
C4_2 C5_2 H5_2 119.7 . . ?
C6_2 C5_2 H5_2 119.7 . . ?
K1_1 C5_2 H5_2 119.0 2_656 . ?
C3_2 C4_2 C5_2 119.27(17) . . ?
C3_2 C4_2 K1_1 74.63(11) . 2_656 ?
C5_2 C4_2 K1_1 77.62(11) . 2_656 ?
C3_2 C4_2 H4_2 120.4 . . ?
C5_2 C4_2 H4_2 120.4 . . ?
K1_1 C4_2 H4_2 118.3 2_656 . ?
C4_2 C3_2 C2_2 120.06(17) . . ?
C4_2 C3_2 K1_1 80.07(11) . 2_656 ?
C2_2 C3_2 K1_1 75.02(10) . 2_656 ?
C4_2 C3_2 H3_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
K1_1 C3_2 H3_2 115.5 2_656 . ?
C3_2 C2_2 C1_2 121.45(18) . . ?
C3_2 C2_2 K1_1 78.90(10) . 2_656 ?
C1_2 C2_2 K1_1 77.73(10) . 2_656 ?
C3_2 C2_2 H2_2 119.3 . . ?
C1_2 C2_2 H2_2 119.3 . . ?
K1_1 C2_2 H2_2 114.5 2_656 . ?
C6_2 C1_2 C2_2 117.36(16) . . ?
C6_2 C1_2 C4_1 124.03(15) . . ?
C2_2 C1_2 C4_1 118.47(16) . . ?
C6_2 C1_2 K1_1 78.76(10) . 2_656 ?
C2_2 C1_2 K1_1 75.91(10) . 2_656 ?
C4_1 C1_2 K1_1 118.50(10) . 2_656 ?
C2_3 C1_3 C6_3 117.84(16) . . ?
C2_3 C1_3 B1_1 122.26(15) . . ?
C6_3 C1_3 B1_1 119.64(15) . . ?
C2_3 C1_3 K1_1 74.51(10) . . ?
C6_3 C1_3 K1_1 79.23(10) . . ?
B1_1 C1_3 K1_1 121.09(10) . . ?
C3_3 C2_3 C1_3 121.64(17) . . ?
C3_3 C2_3 K1_1 78.84(11) . . ?
C1_3 C2_3 K1_1 79.22(10) . . ?
C3_3 C2_3 H2_3 119.2 . . ?
C1_3 C2_3 H2_3 119.2 . . ?
K1_1 C2_3 H2_3 113.0 . . ?
C2_3 C3_3 C4_3 119.64(18) . . ?
C2_3 C3_3 K1_1 74.87(11) . . ?
C4_3 C3_3 K1_1 79.84(11) . . ?
C2_3 C3_3 H3_3 120.2 . . ?
C4_3 C3_3 H3_3 120.2 . . ?
K1_1 C3_3 H3_3 115.8 . . ?
C5_3 C4_3 C3_3 119.62(17) . . ?
C5_3 C4_3 K1_1 78.04(10) . . ?
C3_3 C4_3 K1_1 74.36(10) . . ?
C5_3 C4_3 H4_3 120.2 . . ?
C3_3 C4_3 H4_3 120.2 . . ?
K1_1 C4_3 H4_3 118.3 . . ?
C4_3 C5_3 C6_3 120.41(16) . . ?
C4_3 C5_3 K1_1 76.70(10) . . ?
C6_3 C5_3 K1_1 76.40(10) . . ?
C4_3 C5_3 H5_3 119.8 . . ?
C6_3 C5_3 H5_3 119.8 . . ?
K1_1 C5_3 H5_3 117.9 . . ?
C5_3 C6_3 C1_3 120.83(17) . . ?
C5_3 C6_3 K1_1 78.08(10) . . ?
C1_3 C6_3 K1_1 74.87(10) . . ?
C5_3 C6_3 H6_3 119.6 . . ?
C1_3 C6_3 H6_3 119.6 . . ?
K1_1 C6_3 H6_3 118.3 . . ?
C6_4 C1_4 C2_4 118.38(16) . . ?
C6_4 C1_4 C3_1 120.06(15) . . ?
C2_4 C1_4 C3_1 121.52(16) . . ?
C3_4 C2_4 C1_4 120.76(18) . . ?
C3_4 C2_4 H2_4 119.6 . . ?
C1_4 C2_4 H2_4 119.6 . . ?
C4_4 C3_4 C2_4 120.31(18) . . ?
C4_4 C3_4 H3_4 119.8 . . ?
C2_4 C3_4 H3_4 119.8 . . ?
C3_4 C4_4 C5_4 119.59(17) . . ?
C3_4 C4_4 H4_4 120.2 . . ?
C5_4 C4_4 H4_4 120.2 . . ?
C4_4 C5_4 C6_4 120.26(19) . . ?
C4_4 C5_4 H5_4 119.9 . . ?
C6_4 C5_4 H5_4 119.9 . . ?
C1_4 C6_4 C5_4 120.70(18) . . ?
C1_4 C6_4 H6_4 119.6 . . ?
C5_4 C6_4 H6_4 119.6 . . ?
C2_5 C1_5 C6_5 118.40(16) . . ?
C2_5 C1_5 C2_1 119.84(16) . . ?
C6_5 C1_5 C2_1 121.63(17) . . ?
C3_5 C2_5 C1_5 121.08(19) . . ?
C3_5 C2_5 H2_5 119.5 . . ?
C1_5 C2_5 H2_5 119.5 . . ?
C4_5 C3_5 C2_5 120.0(2) . . ?
C4_5 C3_5 H3_5 120.0 . . ?
C2_5 C3_5 H3_5 120.0 . . ?
C5_5 C4_5 C3_5 119.75(18) . . ?
C5_5 C4_5 H4_5 120.1 . . ?
C3_5 C4_5 H4_5 120.1 . . ?
C4_5 C5_5 C6_5 120.5(2) . . ?
C4_5 C5_5 H5_5 119.7 . . ?
C6_5 C5_5 H5_5 119.7 . . ?
C5_5 C6_5 C1_5 120.24(19) . . ?
C5_5 C6_5 H6_5 119.9 . . ?
C1_5 C6_5 H6_5 119.9 . . ?
C2_6 C1_6 C6_6 118.31(16) . . ?
C2_6 C1_6 C1_1 121.78(15) . . ?
C6_6 C1_6 C1_1 119.76(16) . . ?
C1_6 C2_6 C3_6 120.78(17) . . ?
C1_6 C2_6 H2_6 119.6 . . ?
C3_6 C2_6 H2_6 119.6 . . ?
C4_6 C3_6 C2_6 120.15(19) . . ?
C4_6 C3_6 H3_6 119.9 . . ?
C2_6 C3_6 H3_6 119.9 . . ?
C5_6 C4_6 C3_6 119.66(17) . . ?
C5_6 C4_6 H4_6 120.2 . . ?
C3_6 C4_6 H4_6 120.2 . . ?
C4_6 C5_6 C6_6 120.18(18) . . ?
C4_6 C5_6 H5_6 119.9 . . ?
C6_6 C5_6 H5_6 119.9 . . ?
C5_6 C6_6 C1_6 120.92(18) . . ?
C5_6 C6_6 H6_6 119.5 . . ?
C1_6 C6_6 H6_6 119.5 . . ?
C2_7 C1_7 C6_7 120.3(2) . . ?
C2_7 C1_7 H1_7 119.9 . . ?
C6_7 C1_7 H1_7 119.9 . . ?
C1_7 C2_7 C3_7 119.5(2) . . ?
C1_7 C2_7 H2_7 120.2 . . ?
C3_7 C2_7 H2_7 120.2 . . ?
C4_7 C3_7 C2_7 120.3(3) . . ?
C4_7 C3_7 H3_7 119.8 . . ?
C2_7 C3_7 H3_7 119.8 . . ?
C5_7 C4_7 C3_7 120.1(2) . . ?
C5_7 C4_7 H4_7 120.0 . . ?
C3_7 C4_7 H4_7 120.0 . . ?
C4_7 C5_7 C6_7 120.2(3) . . ?
C4_7 C5_7 H5_7 119.9 . . ?
C6_7 C5_7 H5_7 119.9 . . ?
C1_7 C6_7 C5_7 119.6(3) . . ?
C1_7 C6_7 H6_7 120.2 . . ?
C5_7 C6_7 H6_7 120.2 . . ?
C6_8 C1_8 C2_8 119.9(2) . . ?
C6_8 C1_8 H1_8 120.1 . . ?
C2_8 C1_8 H1_8 120.1 . . ?
C1_8 C2_8 C3_8 120.1(2) . . ?
C1_8 C2_8 H2_8 120.0 . . ?
C3_8 C2_8 H2_8 120.0 . . ?
C4_8 C3_8 C2_8 120.0(2) . . ?
C4_8 C3_8 H3_8 120.0 . . ?
C2_8 C3_8 H3_8 120.0 . . ?
C3_8 C4_8 C5_8 120.3(2) . . ?
C3_8 C4_8 H4_8 119.9 . . ?
C5_8 C4_8 H4_8 119.9 . . ?
C6_8 C5_8 C4_8 119.9(2) . . ?
C6_8 C5_8 H5_8 120.0 . . ?
C4_8 C5_8 H5_8 120.0 . . ?
C1_8 C6_8 C5_8 119.9(2) . . ?
C1_8 C6_8 H6_8 120.0 . . ?
C5_8 C6_8 H6_8 120.0 . . ?
C3_10 C1_10 C2_10 120.2(2) 2_666 . ?
C3_10 C1_10 H1_10 119.9 2_666 . ?
C2_10 C1_10 H1_10 119.9 . . ?
C3_10 C2_10 C1_10 119.9(2) . . ?
C3_10 C2_10 H2_10 120.0 . . ?
C1_10 C2_10 H2_10 120.0 . . ?
C1_10 C3_10 C2_10 119.88(19) 2_666 . ?
C1_10 C3_10 H3_10 120.1 2_666 . ?
C2_10 C3_10 H3_10 120.1 . . ?
C2_11 C1_11 C6_11 120.0 . . ?
C2_11 C1_11 H1_11 120.0 . . ?
C6_11 C1_11 H1_11 120.0 . . ?
C1_11 C2_11 C3_11 120.0 . . ?
C1_11 C2_11 H2_11 120.0 . . ?
C3_11 C2_11 H2_11 120.0 . . ?
C4_11 C3_11 C2_11 120.0 . . ?
C4_11 C3_11 H3_11 120.0 . . ?
C2_11 C3_11 H3_11 120.0 . . ?
C5_11 C4_11 C3_11 120.0 . . ?
C5_11 C4_11 H4_11 120.0 . . ?
C3_11 C4_11 H4_11 120.0 . . ?
C4_11 C5_11 C6_11 120.0 . . ?
C4_11 C5_11 H5_11 120.0 . . ?
C6_11 C5_11 H5_11 120.0 . . ?
C5_11 C6_11 C1_11 120.0 . . ?
C5_11 C6_11 H6_11 120.0 . . ?
C1_11 C6_11 H6_11 120.0 . . ?
C2_111 C1_111 C6_111 120.0 . . ?
C2_111 C1_111 H1_111 120.0 . . ?
C6_111 C1_111 H1_111 120.0 . . ?
C3_111 C2_111 C1_111 120.0 . . ?
C3_111 C2_111 H2_111 120.0 . . ?
C1_111 C2_111 H2_111 120.0 . . ?
C2_111 C3_111 C4_111 120.0 . . ?
C2_111 C3_111 H3_111 120.0 . . ?
C4_111 C3_111 H3_111 120.0 . . ?
C5_111 C4_111 C3_111 120.0 . . ?
C5_111 C4_111 H4_111 120.0 . . ?
C3_111 C4_111 H4_111 120.0 . . ?
C4_111 C5_111 C6_111 120.0 . . ?
C4_111 C5_111 H5_111 120.0 . . ?
C6_111 C5_111 H5_111 120.0 . . ?
C5_111 C6_111 C1_111 120.0 . . ?
C5_111 C6_111 H6_111 120.0 . . ?
C1_111 C6_111 H6_111 120.0 . . ?

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
B1_1 N1_1 B2_1 C5_1 -99.92(19) . . . . ?
C4_1 N1_1 B2_1 C5_1 86.09(19) . . . . ?
B1_1 N1_1 B2_1 C10_1 80.33(19) . . . 2_656 ?
C4_1 N1_1 B2_1 C10_1 -93.66(19) . . . 2_656 ?
B1_1 N1_1 B2_1 K1_1 -17.56(19) . . . . ?
C4_1 N1_1 B2_1 K1_1 168.45(12) . . . . ?
B1_1 N1_1 B2_1 K1_1 160.83(11) . . . 2_656 ?
C4_1 N1_1 B2_1 K1_1 -13.16(19) . . . 2_656 ?
C1_1 C2_1 C3_1 C4_1 3.6(2) . . . . ?
C1_5 C2_1 C3_1 C4_1 -173.44(15) . . . . ?
C1_1 C2_1 C3_1 C1_4 -179.96(15) . . . . ?
C1_5 C2_1 C3_1 C1_4 3.0(2) . . . . ?
B1_1 N1_1 C4_1 C3_1 -1.3(2) . . . . ?
B2_1 N1_1 C4_1 C3_1 172.79(15) . . . . ?
B1_1 N1_1 C4_1 C1_2 -177.11(15) . . . . ?
B2_1 N1_1 C4_1 C1_2 -3.0(2) . . . . ?
C2_1 C3_1 C4_1 N1_1 -2.0(2) . . . . ?
C1_4 C3_1 C4_1 N1_1 -178.61(15) . . . . ?
C2_1 C3_1 C4_1 C1_2 173.86(15) . . . . ?
C1_4 C3_1 C4_1 C1_2 -2.7(2) . . . . ?
C7_1 C6_1 C5_1 C10_1 -0.2(2) . . . . ?
C7_1 C6_1 C5_1 B2_1 177.30(15) . . . . ?
C7_1 C6_1 C5_1 K1_1 83.66(17) . . . . ?
C7_1 C6_1 C5_1 K1_1 -93.68(18) . . . 2_656 ?
C10_1 B2_1 C5_1 C6_1 -177.02(14) 2_656 . . . ?
N1_1 B2_1 C5_1 C6_1 3.2(2) . . . . ?
K1_1 B2_1 C5_1 C6_1 -109.33(15) . . . . ?
K1_1 B2_1 C5_1 C6_1 122.32(14) 2_656 . . . ?
C10_1 B2_1 C5_1 C10_1 0.3(2) 2_656 . . . ?
N1_1 B2_1 C5_1 C10_1 -179.40(13) . . . . ?
K1_1 B2_1 C5_1 C10_1 68.04(13) . . . . ?
K1_1 B2_1 C5_1 C10_1 -60.31(13) 2_656 . . . ?
C10_1 B2_1 C5_1 K1_1 -67.70(14) 2_656 . . . ?
N1_1 B2_1 C5_1 K1_1 112.55(14) . . . . ?
K1_1 B2_1 C5_1 K1_1 -128.35(4) 2_656 . . . ?
C10_1 B2_1 C5_1 K1_1 60.66(13) 2_656 . . 2_656 ?
N1_1 B2_1 C5_1 K1_1 -119.09(15) . . . 2_656 ?
K1_1 B2_1 C5_1 K1_1 128.35(4) . . . 2_656 ?
C10_1 C9_1 C8_1 C7_1 -0.1(3) . . . . ?
C5_1 C6_1 C7_1 C8_1 0.7(2) . . . . ?
C9_1 C8_1 C7_1 C6_1 -0.5(2) . . . . ?
C8_1 C9_1 C10_1 C5_1 0.6(2) . . . . ?
C8_1 C9_1 C10_1 B2_1 -176.96(15) . . . 2_656 ?
C8_1 C9_1 C10_1 K1_1 -82.96(17) . . . . ?
C8_1 C9_1 C10_1 K1_1 94.58(18) . . . 2_656 ?
C6_1 C5_1 C10_1 C9_1 -0.5(2) . . . . ?
B2_1 C5_1 C10_1 C9_1 -177.99(14) . . . . ?
K1_1 C5_1 C10_1 C9_1 -106.47(13) . . . . ?
K1_1 C5_1 C10_1 C9_1 124.79(13) 2_656 . . . ?
C6_1 C5_1 C10_1 B2_1 177.16(14) . . . 2_656 ?
B2_1 C5_1 C10_1 B2_1 -0.4(2) . . . 2_656 ?
K1_1 C5_1 C10_1 B2_1 71.17(13) . . . 2_656 ?
K1_1 C5_1 C10_1 B2_1 -57.58(13) 2_656 . . 2_656 ?
C6_1 C5_1 C10_1 K1_1 105.99(13) . . . . ?
B2_1 C5_1 C10_1 K1_1 -71.52(13) . . . . ?
K1_1 C5_1 C10_1 K1_1 -128.74(4) 2_656 . . . ?
C6_1 C5_1 C10_1 K1_1 -125.27(13) . . . 2_656 ?
B2_1 C5_1 C10_1 K1_1 57.22(13) . . . 2_656 ?
K1_1 C5_1 C10_1 K1_1 128.74(4) . . . 2_656 ?
C3_1 C2_1 C1_1 B1_1 -1.9(2) . . . . ?
C1_5 C2_1 C1_1 B1_1 175.10(15) . . . . ?
C3_1 C2_1 C1_1 C1_6 174.33(15) . . . . ?
C1_5 C2_1 C1_1 C1_6 -8.7(2) . . . . ?
C4_1 N1_1 B1_1 C1_1 3.1(2) . . . . ?
B2_1 N1_1 B1_1 C1_1 -171.02(15) . . . . ?
C4_1 N1_1 B1_1 C1_3 -174.95(15) . . . . ?
B2_1 N1_1 B1_1 C1_3 11.0(2) . . . . ?
C2_1 C1_1 B1_1 N1_1 -1.5(2) . . . . ?
C1_6 C1_1 B1_1 N1_1 -177.81(15) . . . . ?
C2_1 C1_1 B1_1 C1_3 176.50(15) . . . . ?
C1_6 C1_1 B1_1 C1_3 0.2(2) . . . . ?
C1_2 C6_2 C5_2 C4_2 -0.8(3) . . . . ?
K1_1 C6_2 C5_2 C4_2 64.88(17) 2_656 . . . ?
C1_2 C6_2 C5_2 K1_1 -65.69(16) . . . 2_656 ?
C6_2 C5_2 C4_2 C3_2 0.5(3) . . . . ?
K1_1 C5_2 C4_2 C3_2 64.27(16) 2_656 . . . ?
C6_2 C5_2 C4_2 K1_1 -63.77(17) . . . 2_656 ?
C5_2 C4_2 C3_2 C2_2 0.3(3) . . . . ?
K1_1 C4_2 C3_2 C2_2 66.14(16) 2_656 . . . ?
C5_2 C4_2 C3_2 K1_1 -65.86(17) . . . 2_656 ?
C4_2 C3_2 C2_2 C1_2 -0.8(3) . . . . ?
K1_1 C3_2 C2_2 C1_2 68.05(16) 2_656 . . . ?
C4_2 C3_2 C2_2 K1_1 -68.83(16) . . . 2_656 ?
C5_2 C6_2 C1_2 C2_2 0.3(3) . . . . ?
K1_1 C6_2 C1_2 C2_2 -67.52(14) 2_656 . . . ?
C5_2 C6_2 C1_2 C4_1 -175.25(17) . . . . ?
K1_1 C6_2 C1_2 C4_1 116.92(15) 2_656 . . . ?
C5_2 C6_2 C1_2 K1_1 67.83(17) . . . 2_656 ?
C3_2 C2_2 C1_2 C6_2 0.5(3) . . . . ?
K1_1 C2_2 C1_2 C6_2 69.14(14) 2_656 . . . ?
C3_2 C2_2 C1_2 C4_1 176.29(16) . . . . ?
K1_1 C2_2 C1_2 C4_1 -115.05(14) 2_656 . . . ?
C3_2 C2_2 C1_2 K1_1 -68.66(16) . . . 2_656 ?
N1_1 C4_1 C1_2 C6_2 -78.0(2) . . . . ?
C3_1 C4_1 C1_2 C6_2 106.1(2) . . . . ?
N1_1 C4_1 C1_2 C2_2 106.49(19) . . . . ?
C3_1 C4_1 C1_2 C2_2 -69.4(2) . . . . ?
N1_1 C4_1 C1_2 K1_1 17.7(2) . . . 2_656 ?
C3_1 C4_1 C1_2 K1_1 -158.17(12) . . . 2_656 ?
N1_1 B1_1 C1_3 C2_3 -89.7(2) . . . . ?
C1_1 B1_1 C1_3 C2_3 92.2(2) . . . . ?
N1_1 B1_1 C1_3 C6_3 96.22(19) . . . . ?
C1_1 B1_1 C1_3 C6_3 -81.9(2) . . . . ?
N1_1 B1_1 C1_3 K1_1 0.9(2) . . . . ?
C1_1 B1_1 C1_3 K1_1 -177.14(11) . . . . ?
C6_3 C1_3 C2_3 C3_3 1.0(3) . . . . ?
B1_1 C1_3 C2_3 C3_3 -173.10(17) . . . . ?
K1_1 C1_3 C2_3 C3_3 69.59(17) . . . . ?
C6_3 C1_3 C2_3 K1_1 -68.56(14) . . . . ?
B1_1 C1_3 C2_3 K1_1 117.31(15) . . . . ?
C1_3 C2_3 C3_3 C4_3 -1.1(3) . . . . ?
K1_1 C2_3 C3_3 C4_3 68.64(17) . . . . ?
C1_3 C2_3 C3_3 K1_1 -69.79(17) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.0(3) . . . . ?
K1_1 C3_3 C4_3 C5_3 66.00(16) . . . . ?
C2_3 C3_3 C4_3 K1_1 -65.98(17) . . . . ?
C3_3 C4_3 C5_3 C6_3 1.2(3) . . . . ?
K1_1 C4_3 C5_3 C6_3 65.23(16) . . . . ?
C3_3 C4_3 C5_3 K1_1 -64.06(16) . . . . ?
C4_3 C5_3 C6_3 C1_3 -1.3(3) . . . . ?
K1_1 C5_3 C6_3 C1_3 64.11(15) . . . . ?
C4_3 C5_3 C6_3 K1_1 -65.39(16) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.2(3) . . . . ?
B1_1 C1_3 C6_3 C5_3 174.47(16) . . . . ?
K1_1 C1_3 C6_3 C5_3 -65.76(16) . . . . ?
C2_3 C1_3 C6_3 K1_1 65.93(14) . . . . ?
B1_1 C1_3 C6_3 K1_1 -119.77(14) . . . . ?
C2_1 C3_1 C1_4 C6_4 116.23(19) . . . . ?
C4_1 C3_1 C1_4 C6_4 -67.2(2) . . . . ?
C2_1 C3_1 C1_4 C2_4 -66.2(2) . . . . ?
C4_1 C3_1 C1_4 C2_4 110.37(19) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.3(3) . . . . ?
C3_1 C1_4 C2_4 C3_4 -177.30(16) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.2(3) . . . . ?
C2_4 C3_4 C4_4 C5_4 -0.7(3) . . . . ?
C3_4 C4_4 C5_4 C6_4 0.7(3) . . . . ?
C2_4 C1_4 C6_4 C5_4 -0.4(3) . . . . ?
C3_1 C1_4 C6_4 C5_4 177.30(16) . . . . ?
C4_4 C5_4 C6_4 C1_4 -0.1(3) . . . . ?
C3_1 C2_1 C1_5 C2_5 120.93(18) . . . . ?
C1_1 C2_1 C1_5 C2_5 -56.0(2) . . . . ?
C3_1 C2_1 C1_5 C6_5 -54.9(2) . . . . ?
C1_1 C2_1 C1_5 C6_5 128.11(18) . . . . ?
C6_5 C1_5 C2_5 C3_5 2.1(3) . . . . ?
C2_1 C1_5 C2_5 C3_5 -173.86(16) . . . . ?
C1_5 C2_5 C3_5 C4_5 -0.4(3) . . . . ?
C2_5 C3_5 C4_5 C5_5 -1.4(3) . . . . ?
C3_5 C4_5 C5_5 C6_5 1.6(3) . . . . ?
C4_5 C5_5 C6_5 C1_5 0.2(3) . . . . ?
C2_5 C1_5 C6_5 C5_5 -2.0(2) . . . . ?
C2_1 C1_5 C6_5 C5_5 173.92(15) . . . . ?
C2_1 C1_1 C1_6 C2_6 114.23(19) . . . . ?
B1_1 C1_1 C1_6 C2_6 -69.6(2) . . . . ?
C2_1 C1_1 C1_6 C6_6 -70.3(2) . . . . ?
B1_1 C1_1 C1_6 C6_6 106.0(2) . . . . ?
C6_6 C1_6 C2_6 C3_6 -0.8(3) . . . . ?
C1_1 C1_6 C2_6 C3_6 174.82(17) . . . . ?
C1_6 C2_6 C3_6 C4_6 0.6(3) . . . . ?
C2_6 C3_6 C4_6 C5_6 -0.2(3) . . . . ?
C3_6 C4_6 C5_6 C6_6 -0.2(3) . . . . ?
C4_6 C5_6 C6_6 C1_6 0.0(3) . . . . ?
C2_6 C1_6 C6_6 C5_6 0.4(3) . . . . ?
C1_1 C1_6 C6_6 C5_6 -175.25(17) . . . . ?
C6_7 C1_7 C2_7 C3_7 0.3(4) . . . . ?
C1_7 C2_7 C3_7 C4_7 -1.0(4) . . . . ?
C2_7 C3_7 C4_7 C5_7 0.8(4) . . . . ?
C3_7 C4_7 C5_7 C6_7 0.0(4) . . . . ?
C2_7 C1_7 C6_7 C5_7 0.5(4) . . . . ?
C4_7 C5_7 C6_7 C1_7 -0.7(4) . . . . ?
C6_8 C1_8 C2_8 C3_8 -0.7(3) . . . . ?
C1_8 C2_8 C3_8 C4_8 0.4(3) . . . . ?
C2_8 C3_8 C4_8 C5_8 0.1(3) . . . . ?
C3_8 C4_8 C5_8 C6_8 -0.4(3) . . . . ?
C2_8 C1_8 C6_8 C5_8 0.4(3) . . . . ?
C4_8 C5_8 C6_8 C1_8 0.1(3) . . . . ?
C3_10 C1_10 C2_10 C3_10 -0.1(4) 2_666 . . . ?
C1_10 C2_10 C3_10 C1_10 0.1(4) . . . 2_666 ?
C6_11 C1_11 C2_11 C3_11 0.0 . . . . ?
C1_11 C2_11 C3_11 C4_11 0.0 . . . . ?
C2_11 C3_11 C4_11 C5_11 0.0 . . . . ?
C3_11 C4_11 C5_11 C6_11 0.0 . . . . ?
C4_11 C5_11 C6_11 C1_11 0.0 . . . . ?
C2_11 C1_11 C6_11 C5_11 0.0 . . . . ?
C6_111 C1_111 C2_111 C3_111 0.0 . . . . ?
C1_111 C2_111 C3_111 C4_111 0.0 . . . . ?
C2_111 C3_111 C4_111 C5_111 0.0 . . . . ?
C3_111 C4_111 C5_111 C6_111 0.0 . . . . ?
C4_111 C5_111 C6_111 C1_111 0.0 . . . . ?
C2_111 C1_111 C6_111 C5_111 0.0 . . . . ?

_refine_diff_density_max         0.394
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_test_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2301170'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2023-12-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_test_a              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         34 Report
RESPONSE: reflections affected by beamstop
;


_audit_creation_method           'CIF-fill 1.2s (K.Radacki 2005-21)'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H45 B2 N, C6 H6'
_chemical_formula_sum            'C68 H51 B2 N'
_chemical_formula_weight         903.71

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'
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           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                   13.6357(2)
_cell_length_b                   15.1081(2)
_cell_length_c                   25.2435(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.8450(10)
_cell_angle_gamma                90
_cell_volume                     5049.31(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18669
_cell_measurement_theta_min      3.3440
_cell_measurement_theta_max      75.6670


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             1904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.076
_exptl_absorpt_coefficient_mu    0.507
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72191
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020) Empirical 
absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK 
scaling algorithm.
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 -2 0.1065
1 0 1 0.0548
-1 0 -1 0.0660
2 1 0 0.0861
-2 -1 0 0.0902
-1 -1 2 0.0947
0 1 -2 0.0697
-2 -1 -2 0.0759
-1 -2 2 0.1003
2 1 2 0.0612
0 -2 1 0.1147
-1 -1 -2 0.0677
1 1 2 0.0484
0 -2 -1 0.1124
1 -2 2 0.0882
0 2 1 0.0683
0 -1 -1 0.1047
0 1 1 0.0551
1 -1 2 0.0711
0 -1 -2 0.0894
0 1 2 0.0464
-1 1 -1 0.0813
1 -1 -2 0.0988
-1 1 2 0.0661
-2 1 -2 0.0747
0 0 -1 0.0527
0 0 1 0.0232

_exptl_absorpt_special_details   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 
   # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
 --------------------------------------------------------------------------
   1  ω   -110.00 -53.00   0.50    0.67    --  -47.21-160.00  25.00  114
   2  ω    -32.00  -4.00   0.50    0.67    --  -47.21 117.00 -95.00   56
   3  ω     30.00  78.00   0.50    0.67    --   47.21-117.00 176.00   96
   4  ω     70.00  95.00   0.50    0.67    --   47.21 160.00  55.00   50
   5  ω     59.00  84.00   0.50    0.67    --   47.21-160.00  25.00   50
   6  ω    -77.00 -52.00   0.50    2.67    --  -91.75 117.00 -95.00   50
   7  ω   -111.00 -85.00   0.50    2.67    --  -91.75-160.00  25.00   52
   8  ω   -161.00 -75.00   0.50    2.67    --  -91.75-117.00 176.00  172
   9  ω    103.00 137.00   0.50    2.67    --  106.98-160.00  25.00   68
  10  ω     92.00 117.00   0.50    2.67    --  106.98 160.00  55.00   50
  11  ω    122.00 147.00   0.50    2.67    --  106.98 117.00 -95.00   50
  12  ω     48.00 113.00   0.50    2.67    --  106.98-117.00 176.00  130
  13  ω    -26.00  28.00   0.50    0.67    --  -47.21  19.00 -60.00  108
  14  ω   -119.00 -70.00   0.50    0.67    --  -47.21-125.00-120.00   98
  15  ω    -20.00  27.00   0.50    0.67    --  -47.21  19.00  30.00   94
  16  ω   -118.00 -71.00   0.50    0.67    --  -47.21-125.00  30.00   94
  17  ω    -47.00 -20.00   0.50    2.67    --  -91.75  45.00 -90.00   54
  18  ω    -48.00 -21.00   0.50    2.67    --  -91.75  45.00 -60.00   54
  19  ω    -49.00 -22.00   0.50    2.67    --  -91.75  45.00  60.00   54
  20  ω   -104.00 -79.00   0.50    2.67    --  -91.75 -30.00   0.00   50
  21  ω    -48.00 -22.00   0.50    2.67    --  -91.75  45.00  90.00   52
  22  ω    -46.00 -21.00   0.50    2.67    --  -91.75  45.00 120.00   50
  23  ω   -165.00-125.00   0.50    2.67    --  -91.75 -30.00   0.00   80
  24  ω    -66.00 -20.00   0.50    2.67    --  -91.75  61.00 120.00   92
  25  ω     38.00  98.00   0.50    2.67    --  106.98 -94.00-180.00  120
  26  ω     45.00  71.00   0.50    2.67    --  106.98 -61.00-120.00   52
  27  ω     36.00  63.00   0.50    2.67    --  106.98 -61.00-150.00   54
  28  ω     94.00 177.00   0.50    2.67    --  106.98  45.00  60.00  166
  29  ω    101.00 126.00   0.50    2.67    --  106.98  30.00  90.00   50
  30  ω     73.00 101.00   0.50    2.67    --  106.98 -77.00-180.00   56
  31  ω     35.00 112.00   0.50    2.67    --  106.98-125.00 -60.00  154
  32  ω     42.00  67.00   0.50    2.67    --  106.98 -77.00-180.00   50
  33  ω    140.00 165.00   0.50    2.67    --  106.98  30.00  90.00   50
  34  ω     35.00  67.00   0.50    2.67    --  106.98 -61.00-180.00   64

;

_diffrn_measurement_method       'ω scans'
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix 6000'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            42973
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.338
_diffrn_reflns_theta_max         70.076
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9513
_reflns_number_gt                8174
_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       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0413P)²+1.9188P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9513
_refine_ls_number_parameters     640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1005
_refine_ls_wR_factor_gt          0.0958
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
B1_1 B 0.39547(11) 0.74909(10) 0.28195(6) 0.0215(3) Uani 1 1 d . . . . .
N1_1 N 0.49880(8) 0.76216(7) 0.27845(4) 0.0204(2) Uani 1 1 d . . . . .
C1_1 C 0.31392(9) 0.75784(9) 0.22866(5) 0.0224(3) Uani 1 1 d . . . . .
C2_1 C 0.34276(9) 0.77575(9) 0.18122(5) 0.0219(3) Uani 1 1 d . . . . .
C3_1 C 0.44683(9) 0.79803(9) 0.18230(5) 0.0210(3) Uani 1 1 d . . . . .
C4_1 C 0.52053(9) 0.79260(9) 0.22939(5) 0.0208(3) Uani 1 1 d . . . . .
C5_1 C 0.62620(9) 0.82624(9) 0.23654(5) 0.0211(3) Uani 1 1 d . . . . .
C6_1 C 0.64460(10) 0.90777(9) 0.21503(5) 0.0239(3) Uani 1 1 d . . . . .
H6_1 H 0.590538 0.938883 0.191749 0.029 Uiso 1 1 calc R U . . .
C7_1 C 0.74097(10) 0.94423(9) 0.22718(6) 0.0266(3) Uani 1 1 d . . . . .
H7_1 H 0.752666 0.999988 0.212406 0.032 Uiso 1 1 calc R U . . .
C8_1 C 0.81978(10) 0.89871(9) 0.26095(6) 0.0268(3) Uani 1 1 d . . . . .
H8_1 H 0.885627 0.923702 0.269740 0.032 Uiso 1 1 calc R U . . .
C9_1 C 0.80311(9) 0.81686(9) 0.28199(5) 0.0235(3) Uani 1 1 d . . . . .
H9_1 H 0.858051 0.785630 0.304474 0.028 Uiso 1 1 calc R U . . .
C10_1 C 0.70674(9) 0.77982(9) 0.27059(5) 0.0206(3) Uani 1 1 d . . . . .
C11_1 C 0.67905(9) 0.69375(9) 0.29530(5) 0.0207(3) Uani 1 1 d . . . . .
C12_1 C 0.75275(9) 0.66396(9) 0.34821(5) 0.0212(3) Uani 1 1 d . . . . .
C13_1 C 0.71795(9) 0.67873(9) 0.39311(5) 0.0214(3) Uani 1 1 d . . . . .
C14_1 C 0.61289(9) 0.72156(9) 0.38192(5) 0.0218(3) Uani 1 1 d . . . . .
H14_1 H 0.564467 0.681660 0.394482 0.026 Uiso 1 1 calc R U . . .
B2_1 B 0.58568(10) 0.72668(10) 0.31748(6) 0.0208(3) Uani 1 1 d . . . . .
C1_2 C 0.36830(9) 0.71827(9) 0.33645(5) 0.0218(3) Uani 1 1 d . . . . .
C2_2 C 0.37666(10) 0.63006(9) 0.35365(6) 0.0267(3) Uani 1 1 d . . . . .
H2_2 H 0.403538 0.587777 0.333101 0.032 Uiso 1 1 calc R U . . .
C3_2 C 0.34686(10) 0.60238(11) 0.39986(6) 0.0328(3) Uani 1 1 d . . . . .
H3_2 H 0.352882 0.541873 0.410370 0.039 Uiso 1 1 calc R U . . .
C4_2 C 0.30841(10) 0.66314(11) 0.43053(6) 0.0338(4) Uani 1 1 d . . . . .
H4_2 H 0.288836 0.644762 0.462497 0.041 Uiso 1 1 calc R U . . .
C5_2 C 0.29864(11) 0.75038(11) 0.41450(6) 0.0336(3) Uani 1 1 d . . . . .
H5_2 H 0.272109 0.792290 0.435429 0.040 Uiso 1 1 calc R U . . .
C6_2 C 0.32736(10) 0.77743(10) 0.36792(6) 0.0286(3) Uani 1 1 d . . . . .
H6_2 H 0.318984 0.837734 0.357113 0.034 Uiso 1 1 calc R U . . .
C1_3 C 0.20605(9) 0.73684(10) 0.22719(5) 0.0250(3) Uani 1 1 d . . . . .
C2_3 C 0.14864(11) 0.79541(11) 0.24974(7) 0.0348(3) Uani 1 1 d . . . . .
H2_3 H 0.178229 0.848694 0.266155 0.042 Uiso 1 1 calc R U . . .
C3_3 C 0.04843(11) 0.77665(13) 0.24845(7) 0.0443(4) Uani 1 1 d . . . . .
H3_3 H 0.009854 0.817349 0.263806 0.053 Uiso 1 1 calc R U . . .
C4_3 C 0.00457(11) 0.69956(13) 0.22510(7) 0.0435(4) Uani 1 1 d . . . . .
H4_3 H -0.064155 0.687209 0.224130 0.052 Uiso 1 1 calc R U . . .
C5_3 C 0.06092(11) 0.64016(12) 0.20306(7) 0.0396(4) Uani 1 1 d . . . . .
H5_3 H 0.031083 0.586619 0.187183 0.048 Uiso 1 1 calc R U . . .
C6_3 C 0.16126(10) 0.65871(10) 0.20410(6) 0.0310(3) Uani 1 1 d . . . . .
H6_3 H 0.199612 0.617607 0.188897 0.037 Uiso 1 1 calc R U . . .
C1_4 C 0.26863(9) 0.77089(9) 0.12696(5) 0.0241(3) Uani 1 1 d . . . . .
C2_4 C 0.18722(10) 0.82885(11) 0.11293(6) 0.0319(3) Uani 1 1 d . . . . .
H2_4 H 0.178786 0.873910 0.137713 0.038 Uiso 1 1 calc R U . . .
C3_4 C 0.11819(11) 0.82103(12) 0.06277(7) 0.0405(4) Uani 1 1 d . . . . .
H3_4 H 0.063722 0.861713 0.053044 0.049 Uiso 1 1 calc R U . . .
C4_4 C 0.12843(12) 0.75426(12) 0.02695(6) 0.0407(4) Uani 1 1 d . . . . .
H4_4 H 0.080301 0.748330 -0.006958 0.049 Uiso 1 1 calc R U . . .
C5_4 C 0.20868(11) 0.69638(11) 0.04060(6) 0.0352(4) Uani 1 1 d . . . . .
H5_4 H 0.215571 0.650225 0.016189 0.042 Uiso 1 1 calc R U . . .
C6_4 C 0.27931(10) 0.70542(10) 0.08989(6) 0.0279(3) Uani 1 1 d . . . . .
H6_4 H 0.335646 0.666531 0.098492 0.033 Uiso 1 1 calc R U . . .
C1_5 C 0.47278(10) 0.82706(10) 0.13070(5) 0.0251(3) Uani 1 1 d . . . . .
C2_5 C 0.42607(11) 0.89999(10) 0.10180(6) 0.0333(3) Uani 1 1 d . . . . .
H2_5 H 0.376511 0.932015 0.114721 0.040 Uiso 1 1 calc R U . . .
C3_5 C 0.45149(14) 0.92623(12) 0.05419(7) 0.0472(5) Uani 1 1 d . . . . .
H3_5 H 0.418933 0.975888 0.034451 0.057 Uiso 1 1 calc R U . . .
C4_5 C 0.52399(15) 0.88042(14) 0.03536(6) 0.0509(5) Uani 1 1 d . . . . .
H4_5 H 0.541436 0.898794 0.002805 0.061 Uiso 1 1 calc R U . . .
C5_5 C 0.57099(12) 0.80818(13) 0.06370(6) 0.0428(4) Uani 1 1 d . . . . .
H5_5 H 0.621352 0.777086 0.050915 0.051 Uiso 1 1 calc R U . . .
C6_5 C 0.54477(10) 0.78070(11) 0.11106(6) 0.0306(3) Uani 1 1 d . . . . .
H6_5 H 0.576206 0.730003 0.130081 0.037 Uiso 1 1 calc R U . . .
C1_6 C 0.64886(9) 0.62173(9) 0.25198(5) 0.0209(3) Uani 1 1 d . . . . .
C2_6 C 0.57990(10) 0.55679(10) 0.25790(6) 0.0290(3) Uani 1 1 d . . . . .
H2_6 H 0.556162 0.555056 0.290336 0.035 Uiso 1 1 calc R U . . .
C3_6 C 0.54536(11) 0.49493(10) 0.21762(7) 0.0352(3) Uani 1 1 d . . . . .
H3_6 H 0.497539 0.451736 0.222345 0.042 Uiso 1 1 calc R U . . .
C4_6 C 0.57991(11) 0.49531(10) 0.17029(6) 0.0326(3) Uani 1 1 d . . . . .
H4_6 H 0.555079 0.453519 0.142160 0.039 Uiso 1 1 calc R U . . .
C5_6 C 0.65112(11) 0.55751(10) 0.16465(6) 0.0320(3) Uani 1 1 d . . . . .
H5_6 H 0.676997 0.557183 0.132892 0.038 Uiso 1 1 calc R U . . .
C6_6 C 0.68501(10) 0.62018(9) 0.20478(6) 0.0263(3) Uani 1 1 d . . . . .
H6_6 H 0.733561 0.662734 0.200129 0.032 Uiso 1 1 calc R U . . .
C1_7 C 0.85447(9) 0.62699(9) 0.34870(5) 0.0226(3) Uani 1 1 d . . . . .
C2_7 C 0.86750(10) 0.55459(10) 0.31680(6) 0.0274(3) Uani 1 1 d . . . . .
H2_7 H 0.810064 0.525057 0.295362 0.033 Uiso 1 1 calc R U . . .
C3_7 C 0.96402(11) 0.52520(11) 0.31612(6) 0.0333(3) Uani 1 1 d . . . . .
H3_7 H 0.971973 0.475392 0.294558 0.040 Uiso 1 1 calc R U . . .
C4_7 C 1.04842(10) 0.56817(11) 0.34670(6) 0.0336(3) Uani 1 1 d . . . . .
H4_7 H 1.114117 0.549321 0.345112 0.040 Uiso 1 1 calc R U . . .
C5_7 C 1.03664(10) 0.63859(10) 0.37953(6) 0.0311(3) Uani 1 1 d . . . . .
H5_7 H 1.094396 0.667356 0.401215 0.037 Uiso 1 1 calc R U . . .
C6_7 C 0.94067(10) 0.66740(10) 0.38089(6) 0.0264(3) Uani 1 1 d . . . . .
H6_7 H 0.933375 0.715287 0.404039 0.032 Uiso 1 1 calc R U . . .
C1_8 C 0.76989(9) 0.65322(9) 0.44990(5) 0.0237(3) Uani 1 1 d . . . . .
C2_8 C 0.79405(11) 0.56502(10) 0.46251(6) 0.0326(3) Uani 1 1 d . . . . .
H2_8 H 0.779658 0.521706 0.434435 0.039 Uiso 1 1 calc R U . . .
C3_8 C 0.83893(12) 0.53954(11) 0.51561(7) 0.0406(4) Uani 1 1 d . . . . .
H3_8 H 0.854727 0.479027 0.523656 0.049 Uiso 1 1 calc R U . . .
C4_8 C 0.86067(11) 0.60186(12) 0.55675(6) 0.0382(4) Uani 1 1 d . . . . .
H4_8 H 0.890642 0.584227 0.593153 0.046 Uiso 1 1 calc R U . . .
C5_8 C 0.83877(11) 0.68968(12) 0.54485(6) 0.0358(4) Uani 1 1 d . . . . .
H5_8 H 0.854641 0.732749 0.573030 0.043 Uiso 1 1 calc R U . . .
C6_8 C 0.79360(10) 0.71553(11) 0.49187(6) 0.0301(3) Uani 1 1 d . . . . .
H6_8 H 0.778667 0.776252 0.484076 0.036 Uiso 1 1 calc R U . . .
C1_9 C 0.61408(9) 0.81235(9) 0.40805(5) 0.0231(3) Uani 1 1 d . . . . .
C2_9 C 0.67177(10) 0.88096(9) 0.39406(6) 0.0268(3) Uani 1 1 d . . . . .
H2_9 H 0.706923 0.871652 0.366277 0.032 Uiso 1 1 calc R U . . .
C3_9 C 0.67862(11) 0.96199(10) 0.41987(7) 0.0342(3) Uani 1 1 d . . . . .
H3_9 H 0.718029 1.007914 0.409677 0.041 Uiso 1 1 calc R U . . .
C4_9 C 0.62805(11) 0.97657(11) 0.46069(7) 0.0385(4) Uani 1 1 d . . . . .
H4_9 H 0.633692 1.031933 0.479017 0.046 Uiso 1 1 calc R U . . .
C5_9 C 0.56924(11) 0.90962(11) 0.47449(7) 0.0373(4) Uani 1 1 d . . . . .
H5_9 H 0.533877 0.919423 0.502139 0.045 Uiso 1 1 calc R U . . .
C6_9 C 0.56168(10) 0.82847(10) 0.44822(6) 0.0284(3) Uani 1 1 d . . . . .
H6_9 H 0.520398 0.783366 0.457678 0.034 Uiso 1 1 calc R U . . .
C1_10 C 0.04993(13) 0.06976(13) 0.43826(8) 0.0495(4) Uani 1 1 d . . . . .
H1_10 H 0.046625 0.126141 0.454405 0.059 Uiso 1 1 calc R U . . .
C2_10 C 0.13583(13) 0.04421(13) 0.42331(8) 0.0504(5) Uani 1 1 d . . . . .
H2_10 H 0.192861 0.082331 0.429638 0.060 Uiso 1 1 calc R U . . .
C3_10 C 0.13911(14) -0.03712(13) 0.39901(10) 0.0579(5) Uani 1 1 d . . . . .
H3_10 H 0.198144 -0.054330 0.387895 0.069 Uiso 1 1 calc R U . . .
C4_10 C 0.05777(14) -0.09353(12) 0.39073(8) 0.0483(4) Uani 1 1 d . . . . .
H4_10 H 0.060935 -0.149849 0.374482 0.058 Uiso 1 1 calc R U . . .
C5_10 C -0.02785(13) -0.06813(13) 0.40603(7) 0.0473(4) Uani 1 1 d . . . . .
H5_10 H -0.084440 -0.106708 0.400238 0.057 Uiso 1 1 calc R U . . .
C6_10 C -0.03183(14) 0.01319(14) 0.42977(8) 0.0541(5) Uani 1 1 d . . . . .
H6_10 H -0.091272 0.030614 0.440409 0.065 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 N1_1 1.4462(17) . ?
B1_1 C1_1 1.5321(19) . ?
B1_1 C1_2 1.5782(19) . ?
N1_1 C4_1 1.4171(16) . ?
N1_1 B2_1 1.4502(18) . ?
C1_1 C2_1 1.3740(18) . ?
C1_1 C1_3 1.4964(17) . ?
C2_1 C3_1 1.4524(17) . ?
C2_1 C1_4 1.4967(18) . ?
C3_1 C4_1 1.3631(18) . ?
C3_1 C1_5 1.4948(18) . ?
C4_1 C5_1 1.4975(17) . ?
C5_1 C6_1 1.3930(19) . ?
C5_1 C10_1 1.4088(18) . ?
C6_1 C7_1 1.3896(19) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.384(2) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.386(2) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.3934(18) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.5283(18) . ?
C11_1 C1_6 1.5276(18) . ?
C11_1 C12_1 1.5342(17) . ?
C11_1 B2_1 1.5885(18) . ?
C12_1 C13_1 1.3480(18) . ?
C12_1 C1_7 1.4925(17) . ?
C13_1 C1_8 1.4899(18) . ?
C13_1 C14_1 1.5352(17) . ?
C14_1 C1_9 1.5205(19) . ?
C14_1 B2_1 1.5813(19) . ?
C14_1 H14_1 1.0000 . ?
C1_2 C2_2 1.398(2) . ?
C1_2 C6_2 1.3978(19) . ?
C2_2 C3_2 1.388(2) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.383(2) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.376(2) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.387(2) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 C2_3 1.390(2) . ?
C1_3 C6_3 1.391(2) . ?
C2_3 C3_3 1.388(2) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.376(3) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.382(3) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.391(2) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 C2_4 1.392(2) . ?
C1_4 C6_4 1.393(2) . ?
C2_4 C3_4 1.390(2) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.384(3) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.378(2) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.386(2) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_5 C6_5 1.390(2) . ?
C1_5 C2_5 1.389(2) . ?
C2_5 C3_5 1.386(2) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.381(3) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.376(3) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.391(2) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_6 C2_6 1.3916(19) . ?
C1_6 C6_6 1.3944(18) . ?
C2_6 C3_6 1.379(2) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.385(2) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.383(2) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.383(2) . ?
C5_6 H5_6 0.9500 . ?
C6_6 H6_6 0.9500 . ?
C1_7 C2_7 1.395(2) . ?
C1_7 C6_7 1.3992(19) . ?
C2_7 C3_7 1.3930(19) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.384(2) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.381(2) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.3874(19) . ?
C5_7 H5_7 0.9500 . ?
C6_7 H6_7 0.9500 . ?
C1_8 C2_8 1.391(2) . ?
C1_8 C6_8 1.396(2) . ?
C2_8 C3_8 1.388(2) . ?
C2_8 H2_8 0.9500 . ?
C3_8 C4_8 1.381(2) . ?
C3_8 H3_8 0.9500 . ?
C4_8 C5_8 1.377(2) . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.388(2) . ?
C5_8 H5_8 0.9500 . ?
C6_8 H6_8 0.9500 . ?
C1_9 C6_9 1.3946(19) . ?
C1_9 C2_9 1.397(2) . ?
C2_9 C3_9 1.379(2) . ?
C2_9 H2_9 0.9500 . ?
C3_9 C4_9 1.388(2) . ?
C3_9 H3_9 0.9500 . ?
C4_9 C5_9 1.386(2) . ?
C4_9 H4_9 0.9500 . ?
C5_9 C6_9 1.386(2) . ?
C5_9 H5_9 0.9500 . ?
C6_9 H6_9 0.9500 . ?
C1_10 C2_10 1.369(2) . ?
C1_10 C6_10 1.380(3) . ?
C1_10 H1_10 0.9500 . ?
C2_10 C3_10 1.379(3) . ?
C2_10 H2_10 0.9500 . ?
C3_10 C4_10 1.374(3) . ?
C3_10 H3_10 0.9500 . ?
C4_10 C5_10 1.369(3) . ?
C4_10 H4_10 0.9500 . ?
C5_10 C6_10 1.374(3) . ?
C5_10 H5_10 0.9500 . ?
C6_10 H6_10 0.9500 . ?

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
N1_1 B1_1 C1_1 116.59(12) . . ?
N1_1 B1_1 C1_2 121.93(11) . . ?
C1_1 B1_1 C1_2 121.22(11) . . ?
C4_1 N1_1 B1_1 120.54(11) . . ?
C4_1 N1_1 B2_1 113.96(10) . . ?
B1_1 N1_1 B2_1 123.87(11) . . ?
C2_1 C1_1 C1_3 120.31(11) . . ?
C2_1 C1_1 B1_1 118.90(11) . . ?
C1_3 C1_1 B1_1 120.41(11) . . ?
C1_1 C2_1 C3_1 120.76(11) . . ?
C1_1 C2_1 C1_4 121.09(11) . . ?
C3_1 C2_1 C1_4 118.13(11) . . ?
C4_1 C3_1 C2_1 121.03(12) . . ?
C4_1 C3_1 C1_5 119.92(11) . . ?
C2_1 C3_1 C1_5 119.05(11) . . ?
C3_1 C4_1 N1_1 121.13(11) . . ?
C3_1 C4_1 C5_1 124.88(11) . . ?
N1_1 C4_1 C5_1 113.65(10) . . ?
C6_1 C5_1 C10_1 119.41(12) . . ?
C6_1 C5_1 C4_1 120.73(11) . . ?
C10_1 C5_1 C4_1 119.46(11) . . ?
C7_1 C6_1 C5_1 120.90(12) . . ?
C7_1 C6_1 H6_1 119.5 . . ?
C5_1 C6_1 H6_1 119.5 . . ?
C8_1 C7_1 C6_1 119.52(13) . . ?
C8_1 C7_1 H7_1 120.2 . . ?
C6_1 C7_1 H7_1 120.2 . . ?
C7_1 C8_1 C9_1 120.32(12) . . ?
C7_1 C8_1 H8_1 119.8 . . ?
C9_1 C8_1 H8_1 119.8 . . ?
C8_1 C9_1 C10_1 120.81(12) . . ?
C8_1 C9_1 H9_1 119.6 . . ?
C10_1 C9_1 H9_1 119.6 . . ?
C9_1 C10_1 C5_1 119.02(12) . . ?
C9_1 C10_1 C11_1 124.77(11) . . ?
C5_1 C10_1 C11_1 116.09(11) . . ?
C1_6 C11_1 C10_1 111.37(10) . . ?
C1_6 C11_1 C12_1 114.99(11) . . ?
C10_1 C11_1 C12_1 115.51(10) . . ?
C1_6 C11_1 B2_1 111.96(10) . . ?
C10_1 C11_1 B2_1 100.06(10) . . ?
C12_1 C11_1 B2_1 101.44(10) . . ?
C13_1 C12_1 C1_7 124.64(11) . . ?
C13_1 C12_1 C11_1 113.22(11) . . ?
C1_7 C12_1 C11_1 122.06(11) . . ?
C12_1 C13_1 C1_8 125.75(11) . . ?
C12_1 C13_1 C14_1 114.58(11) . . ?
C1_8 C13_1 C14_1 119.59(11) . . ?
C1_9 C14_1 C13_1 112.82(10) . . ?
C1_9 C14_1 B2_1 112.19(11) . . ?
C13_1 C14_1 B2_1 100.88(10) . . ?
C1_9 C14_1 H14_1 110.2 . . ?
C13_1 C14_1 H14_1 110.2 . . ?
B2_1 C14_1 H14_1 110.2 . . ?
N1_1 B2_1 C14_1 132.03(12) . . ?
N1_1 B2_1 C11_1 118.01(11) . . ?
C14_1 B2_1 C11_1 109.68(11) . . ?
C2_2 C1_2 C6_2 116.56(12) . . ?
C2_2 C1_2 B1_1 122.23(12) . . ?
C6_2 C1_2 B1_1 121.05(12) . . ?
C3_2 C2_2 C1_2 121.98(14) . . ?
C3_2 C2_2 H2_2 119.0 . . ?
C1_2 C2_2 H2_2 119.0 . . ?
C4_2 C3_2 C2_2 119.81(14) . . ?
C4_2 C3_2 H3_2 120.1 . . ?
C2_2 C3_2 H3_2 120.1 . . ?
C5_2 C4_2 C3_2 119.62(13) . . ?
C5_2 C4_2 H4_2 120.2 . . ?
C3_2 C4_2 H4_2 120.2 . . ?
C4_2 C5_2 C6_2 120.31(14) . . ?
C4_2 C5_2 H5_2 119.8 . . ?
C6_2 C5_2 H5_2 119.8 . . ?
C5_2 C6_2 C1_2 121.71(14) . . ?
C5_2 C6_2 H6_2 119.1 . . ?
C1_2 C6_2 H6_2 119.1 . . ?
C2_3 C1_3 C6_3 118.54(13) . . ?
C2_3 C1_3 C1_1 120.08(13) . . ?
C6_3 C1_3 C1_1 121.38(12) . . ?
C1_3 C2_3 C3_3 120.53(16) . . ?
C1_3 C2_3 H2_3 119.7 . . ?
C3_3 C2_3 H2_3 119.7 . . ?
C4_3 C3_3 C2_3 120.49(16) . . ?
C4_3 C3_3 H3_3 119.8 . . ?
C2_3 C3_3 H3_3 119.8 . . ?
C3_3 C4_3 C5_3 119.71(14) . . ?
C3_3 C4_3 H4_3 120.1 . . ?
C5_3 C4_3 H4_3 120.1 . . ?
C4_3 C5_3 C6_3 120.06(16) . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C6_3 C5_3 H5_3 120.0 . . ?
C5_3 C6_3 C1_3 120.68(15) . . ?
C5_3 C6_3 H6_3 119.7 . . ?
C1_3 C6_3 H6_3 119.7 . . ?
C2_4 C1_4 C6_4 118.76(13) . . ?
C2_4 C1_4 C2_1 121.67(13) . . ?
C6_4 C1_4 C2_1 119.55(12) . . ?
C3_4 C2_4 C1_4 120.22(15) . . ?
C3_4 C2_4 H2_4 119.9 . . ?
C1_4 C2_4 H2_4 119.9 . . ?
C4_4 C3_4 C2_4 120.32(15) . . ?
C4_4 C3_4 H3_4 119.8 . . ?
C2_4 C3_4 H3_4 119.8 . . ?
C5_4 C4_4 C3_4 119.81(14) . . ?
C5_4 C4_4 H4_4 120.1 . . ?
C3_4 C4_4 H4_4 120.1 . . ?
C4_4 C5_4 C6_4 120.10(15) . . ?
C4_4 C5_4 H5_4 120.0 . . ?
C6_4 C5_4 H5_4 120.0 . . ?
C5_4 C6_4 C1_4 120.74(14) . . ?
C5_4 C6_4 H6_4 119.6 . . ?
C1_4 C6_4 H6_4 119.6 . . ?
C6_5 C1_5 C2_5 119.10(13) . . ?
C6_5 C1_5 C3_1 119.83(13) . . ?
C2_5 C1_5 C3_1 121.07(13) . . ?
C3_5 C2_5 C1_5 120.26(16) . . ?
C3_5 C2_5 H2_5 119.9 . . ?
C1_5 C2_5 H2_5 119.9 . . ?
C4_5 C3_5 C2_5 120.23(17) . . ?
C4_5 C3_5 H3_5 119.9 . . ?
C2_5 C3_5 H3_5 119.9 . . ?
C5_5 C4_5 C3_5 120.07(15) . . ?
C5_5 C4_5 H4_5 120.0 . . ?
C3_5 C4_5 H4_5 120.0 . . ?
C4_5 C5_5 C6_5 120.00(17) . . ?
C4_5 C5_5 H5_5 120.0 . . ?
C6_5 C5_5 H5_5 120.0 . . ?
C1_5 C6_5 C5_5 120.33(15) . . ?
C1_5 C6_5 H6_5 119.8 . . ?
C5_5 C6_5 H6_5 119.8 . . ?
C2_6 C1_6 C6_6 117.78(12) . . ?
C2_6 C1_6 C11_1 119.90(11) . . ?
C6_6 C1_6 C11_1 122.27(12) . . ?
C3_6 C2_6 C1_6 121.27(13) . . ?
C3_6 C2_6 H2_6 119.4 . . ?
C1_6 C2_6 H2_6 119.4 . . ?
C2_6 C3_6 C4_6 120.45(14) . . ?
C2_6 C3_6 H3_6 119.8 . . ?
C4_6 C3_6 H3_6 119.8 . . ?
C5_6 C4_6 C3_6 118.94(14) . . ?
C5_6 C4_6 H4_6 120.5 . . ?
C3_6 C4_6 H4_6 120.5 . . ?
C4_6 C5_6 C6_6 120.64(13) . . ?
C4_6 C5_6 H5_6 119.7 . . ?
C6_6 C5_6 H5_6 119.7 . . ?
C5_6 C6_6 C1_6 120.86(13) . . ?
C5_6 C6_6 H6_6 119.6 . . ?
C1_6 C6_6 H6_6 119.6 . . ?
C2_7 C1_7 C6_7 118.18(12) . . ?
C2_7 C1_7 C12_1 122.36(12) . . ?
C6_7 C1_7 C12_1 119.43(12) . . ?
C3_7 C2_7 C1_7 120.56(13) . . ?
C3_7 C2_7 H2_7 119.7 . . ?
C1_7 C2_7 H2_7 119.7 . . ?
C4_7 C3_7 C2_7 120.36(14) . . ?
C4_7 C3_7 H3_7 119.8 . . ?
C2_7 C3_7 H3_7 119.8 . . ?
C5_7 C4_7 C3_7 119.69(13) . . ?
C5_7 C4_7 H4_7 120.2 . . ?
C3_7 C4_7 H4_7 120.2 . . ?
C4_7 C5_7 C6_7 120.15(13) . . ?
C4_7 C5_7 H5_7 119.9 . . ?
C6_7 C5_7 H5_7 119.9 . . ?
C5_7 C6_7 C1_7 120.99(14) . . ?
C5_7 C6_7 H6_7 119.5 . . ?
C1_7 C6_7 H6_7 119.5 . . ?
C2_8 C1_8 C6_8 118.24(13) . . ?
C2_8 C1_8 C13_1 120.00(13) . . ?
C6_8 C1_8 C13_1 121.74(13) . . ?
C3_8 C2_8 C1_8 120.81(15) . . ?
C3_8 C2_8 H2_8 119.6 . . ?
C1_8 C2_8 H2_8 119.6 . . ?
C4_8 C3_8 C2_8 120.20(15) . . ?
C4_8 C3_8 H3_8 119.9 . . ?
C2_8 C3_8 H3_8 119.9 . . ?
C5_8 C4_8 C3_8 119.77(14) . . ?
C5_8 C4_8 H4_8 120.1 . . ?
C3_8 C4_8 H4_8 120.1 . . ?
C4_8 C5_8 C6_8 120.29(15) . . ?
C4_8 C5_8 H5_8 119.9 . . ?
C6_8 C5_8 H5_8 119.9 . . ?
C5_8 C6_8 C1_8 120.68(14) . . ?
C5_8 C6_8 H6_8 119.7 . . ?
C1_8 C6_8 H6_8 119.7 . . ?
C6_9 C1_9 C2_9 118.14(13) . . ?
C6_9 C1_9 C14_1 121.26(12) . . ?
C2_9 C1_9 C14_1 120.54(11) . . ?
C3_9 C2_9 C1_9 121.19(13) . . ?
C3_9 C2_9 H2_9 119.4 . . ?
C1_9 C2_9 H2_9 119.4 . . ?
C2_9 C3_9 C4_9 120.13(15) . . ?
C2_9 C3_9 H3_9 119.9 . . ?
C4_9 C3_9 H3_9 119.9 . . ?
C5_9 C4_9 C3_9 119.41(15) . . ?
C5_9 C4_9 H4_9 120.3 . . ?
C3_9 C4_9 H4_9 120.3 . . ?
C6_9 C5_9 C4_9 120.43(14) . . ?
C6_9 C5_9 H5_9 119.8 . . ?
C4_9 C5_9 H5_9 119.8 . . ?
C5_9 C6_9 C1_9 120.67(14) . . ?
C5_9 C6_9 H6_9 119.7 . . ?
C1_9 C6_9 H6_9 119.7 . . ?
C2_10 C1_10 C6_10 119.68(18) . . ?
C2_10 C1_10 H1_10 120.2 . . ?
C6_10 C1_10 H1_10 120.2 . . ?
C1_10 C2_10 C3_10 119.65(17) . . ?
C1_10 C2_10 H2_10 120.2 . . ?
C3_10 C2_10 H2_10 120.2 . . ?
C4_10 C3_10 C2_10 120.62(17) . . ?
C4_10 C3_10 H3_10 119.7 . . ?
C2_10 C3_10 H3_10 119.7 . . ?
C5_10 C4_10 C3_10 119.65(18) . . ?
C5_10 C4_10 H4_10 120.2 . . ?
C3_10 C4_10 H4_10 120.2 . . ?
C4_10 C5_10 C6_10 119.94(17) . . ?
C4_10 C5_10 H5_10 120.0 . . ?
C6_10 C5_10 H5_10 120.0 . . ?
C5_10 C6_10 C1_10 120.45(17) . . ?
C5_10 C6_10 H6_10 119.8 . . ?
C1_10 C6_10 H6_10 119.8 . . ?

_refine_diff_density_max         0.244
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_test_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2301169'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2023-10-13 deposited with the CCDC.	2023-12-06 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H66 B6 N2 O, 4(C H2 C12)'
_chemical_formula_sum            'C96 H74 B6 Cl8 N2 O'
_chemical_formula_weight         1620.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'

_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+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   14.931(7)
_cell_length_b                   49.55(3)
_cell_length_c                   11.093(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8208(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9867
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      23.25


_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             3352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.539
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.326
_shelx_estimated_absorpt_T_min   0.844
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6272
_exptl_absorpt_correction_T_max  0.7457

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0680
0.00 1.00 1.00 0.0580
0.00 -1.00 -1.00 0.1120
0.00 -1.00 0.00 0.0570
0.00 1.00 0.00 0.0650
1.00 1.00 1.00 0.1120
-1.00 -1.00 -1.00 0.2270
1.00 1.00 0.00 0.2370
-1.00 -1.00 0.00 0.2560
1.00 -1.00 1.00 0.1300
-1.00 1.00 -1.00 0.2200
-1.00 -1.00 1.00 0.2020
1.00 1.00 -1.00 0.2140
0.00 1.00 -1.00 0.0960
-1.00 1.00 0.00 0.2600
1.00 -1.00 0.00 0.2430
-1.00 0.00 1.00 0.1990
1.00 -1.00 -1.00 0.2170
-1.00 1.00 1.00 0.1930



_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            85527
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.881
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_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             8087
_reflns_number_gt                6356
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

The asymmetric unit contains one threefold-disordered dichloromethane molecule, 
modelled with 3 FVAR summed up to 1 (SUMP) in an 80:14:6 ratio. 
ADPs within the disorder were restrained with SIMU 0.005. 
1,2- and 1,3-distances of all three CH2Cl2 molecules were restrained to similarity with SAME.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²+14.5754P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8087
_refine_ls_number_parameters     568
_refine_ls_number_restraints     172
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1379
_refine_ls_wR_factor_gt          0.1292
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.107
_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
B1_2 B 0.76333(19) 0.63263(6) 0.6297(2) 0.0157(6) Uani 1 1 d . . . . .
C1_2 C 0.75039(18) 0.66062(5) 0.5964(2) 0.0205(6) Uani 1 1 d . . . . .
C2_2 C 0.70939(17) 0.66695(5) 0.4857(2) 0.0189(5) Uani 1 1 d . . . . .
C3_2 C 0.68543(18) 0.64646(5) 0.4028(2) 0.0193(5) Uani 1 1 d . . . . .
C4_2 C 0.69391(19) 0.61853(6) 0.4387(2) 0.0243(6) Uani 1 1 d . . . . .
N1_2 N 0.73259(14) 0.61206(4) 0.55202(18) 0.0174(4) Uani 1 1 d . . . . .
B2_2 B 0.7371(2) 0.58305(6) 0.5916(3) 0.0189(6) Uani 1 1 d . . . . .
C5_2 C 0.80170(17) 0.56305(5) 0.5251(2) 0.0193(5) Uani 1 1 d . . . . .
C6_2 C 0.85906(18) 0.57150(6) 0.4324(2) 0.0239(6) Uani 1 1 d . . . . .
H6_2 H 0.858667 0.589891 0.408276 0.029 Uiso 1 1 calc R U . . .
C7_2 C 0.9166(2) 0.55351(6) 0.3749(3) 0.0292(7) Uani 1 1 d . . . . .
H7_2 H 0.955095 0.559690 0.312624 0.035 Uiso 1 1 calc R U . . .
C8_2 C 0.9176(2) 0.52653(6) 0.4088(3) 0.0311(7) Uani 1 1 d . . . . .
H8_2 H 0.955612 0.514126 0.368336 0.037 Uiso 1 1 calc R U . . .
C9_2 C 0.86313(19) 0.51781(6) 0.5014(3) 0.0276(6) Uani 1 1 d . . . . .
H9_2 H 0.865187 0.499409 0.525348 0.033 Uiso 1 1 calc R U . . .
C10_2 C 0.80477(18) 0.53555(5) 0.5611(2) 0.0221(6) Uani 1 1 d . . . . .
B3_2 B 0.7454(2) 0.52606(6) 0.6684(3) 0.0243(7) Uani 1 1 d . . . . .
C11_2 C 0.68142(19) 0.54582(5) 0.7354(2) 0.0217(6) Uani 1 1 d . . . . .
C12_2 C 0.6276(2) 0.53709(6) 0.8315(2) 0.0267(6) Uani 1 1 d . . . . .
H12_2 H 0.629492 0.518702 0.855581 0.032 Uiso 1 1 calc R U . . .
C13_2 C 0.5717(2) 0.55492(6) 0.8919(2) 0.0296(7) Uani 1 1 d . . . . .
H13_2 H 0.536304 0.548765 0.957477 0.036 Uiso 1 1 calc R U . . .
C14_2 C 0.56757(19) 0.58162(6) 0.8565(2) 0.0274(6) Uani 1 1 d . . . . .
H14_2 H 0.529971 0.593902 0.898474 0.033 Uiso 1 1 calc R U . . .
C15_2 C 0.61850(17) 0.59047(6) 0.7595(2) 0.0225(6) Uani 1 1 d . . . . .
H15_2 H 0.613394 0.608711 0.734009 0.027 Uiso 1 1 calc R U . . .
C16_2 C 0.67719(17) 0.57321(5) 0.6981(2) 0.0187(5) Uani 1 1 d . . . . .
O1_2 O 0.750000 0.500000 0.7071(2) 0.0323(7) Uani 1 2 d S T P . .
C1_3 C 0.80392(18) 0.62300(5) 0.7500(2) 0.0218(6) Uani 1 1 d . . . . .
C2_3 C 0.86928(18) 0.60298(6) 0.7550(3) 0.0249(6) Uani 1 1 d . . . . .
H2_3 H 0.897377 0.597200 0.682610 0.030 Uiso 1 1 calc R U . . .
C3_3 C 0.8942(2) 0.59129(6) 0.8642(3) 0.0313(7) Uani 1 1 d . . . . .
H3_3 H 0.938859 0.577638 0.865692 0.038 Uiso 1 1 calc R U . . .
C4_3 C 0.8540(2) 0.59951(6) 0.9705(3) 0.0298(7) Uani 1 1 d . . . . .
H4_3 H 0.868923 0.591027 1.044623 0.036 Uiso 1 1 calc R U . . .
C5_3 C 0.79175(19) 0.62022(6) 0.9677(2) 0.0266(6) Uani 1 1 d . . . . .
H5_3 H 0.765656 0.626461 1.040660 0.032 Uiso 1 1 calc R U . . .
C6_3 C 0.7674(2) 0.63188(5) 0.8592(2) 0.0252(6) Uani 1 1 d . . . . .
H6_3 H 0.725030 0.646189 0.858832 0.030 Uiso 1 1 calc R U . . .
C1_4 C 0.77906(18) 0.68243(5) 0.6814(2) 0.0214(6) Uani 1 1 d . . . . .
C2_4 C 0.86909(19) 0.68584(6) 0.7087(2) 0.0242(6) Uani 1 1 d . . . . .
H2_4 H 0.912191 0.674570 0.670887 0.029 Uiso 1 1 calc R U . . .
C3_4 C 0.8977(2) 0.70534(6) 0.7900(3) 0.0305(7) Uani 1 1 d . . . . .
H3_4 H 0.959651 0.707468 0.806764 0.037 Uiso 1 1 calc R U . . .
C4_4 C 0.8349(2) 0.72169(6) 0.8465(3) 0.0299(7) Uani 1 1 d . . . . .
H4_4 H 0.853889 0.735097 0.902156 0.036 Uiso 1 1 calc R U . . .
C5_4 C 0.7450(2) 0.71844(6) 0.8217(2) 0.0263(6) Uani 1 1 d . . . . .
H5_4 H 0.701951 0.729502 0.860910 0.032 Uiso 1 1 calc R U . . .
C6_4 C 0.71719(19) 0.69902(5) 0.7395(2) 0.0237(6) Uani 1 1 d . . . . .
H6_4 H 0.655169 0.697020 0.722560 0.028 Uiso 1 1 calc R U . . .
C1_5 C 0.68599(18) 0.69580(5) 0.4570(2) 0.0199(6) Uani 1 1 d . . . . .
C2_5 C 0.7505(2) 0.71570(6) 0.4390(2) 0.0255(6) Uani 1 1 d . . . . .
H2_5 H 0.812162 0.711281 0.446014 0.031 Uiso 1 1 calc R U . . .
C3_5 C 0.7256(2) 0.74185(6) 0.4109(3) 0.0314(7) Uani 1 1 d . . . . .
H3_5 H 0.770339 0.755104 0.396950 0.038 Uiso 1 1 calc R U . . .
C4_5 C 0.6365(2) 0.74883(6) 0.4030(3) 0.0348(7) Uani 1 1 d . . . . .
H4_5 H 0.619970 0.766880 0.384602 0.042 Uiso 1 1 calc R U . . .
C5_5 C 0.5714(2) 0.72951(6) 0.4219(3) 0.0317(7) Uani 1 1 d . . . . .
H5_5 H 0.509843 0.734212 0.417396 0.038 Uiso 1 1 calc R U . . .
C6_5 C 0.5967(2) 0.70312(5) 0.4475(2) 0.0249(6) Uani 1 1 d . . . . .
H6_5 H 0.551662 0.689803 0.458844 0.030 Uiso 1 1 calc R U . . .
C1_6 C 0.65231(18) 0.65410(5) 0.2798(2) 0.0201(6) Uani 1 1 d . . . . .
C2_6 C 0.70473(19) 0.67046(5) 0.2053(2) 0.0239(6) Uani 1 1 d . . . . .
H2_6 H 0.760861 0.676870 0.233680 0.029 Uiso 1 1 calc R U . . .
C3_6 C 0.6760(2) 0.67751(5) 0.0903(3) 0.0274(6) Uani 1 1 d . . . . .
H3_6 H 0.712544 0.688665 0.040937 0.033 Uiso 1 1 calc R U . . .
C4_6 C 0.5950(2) 0.66840(6) 0.0477(3) 0.0301(7) Uani 1 1 d . . . . .
H4_6 H 0.575417 0.673289 -0.030830 0.036 Uiso 1 1 calc R U . . .
C5_6 C 0.5421(2) 0.65203(6) 0.1199(3) 0.0297(7) Uani 1 1 d . . . . .
H5_6 H 0.486003 0.645719 0.090975 0.036 Uiso 1 1 calc R U . . .
C6_6 C 0.57118(19) 0.64484(6) 0.2347(3) 0.0257(6) Uani 1 1 d . . . . .
H6_6 H 0.534888 0.633403 0.283067 0.031 Uiso 1 1 calc R U . . .
C1_7 C 0.65846(18) 0.59482(6) 0.3639(2) 0.0227(6) Uani 1 1 d . . . . .
C2_7 C 0.6924(2) 0.58915(6) 0.2486(2) 0.0287(6) Uani 1 1 d . . . . .
H2_7 H 0.737977 0.600313 0.215631 0.034 Uiso 1 1 calc R U . . .
C3_7 C 0.6606(2) 0.56755(6) 0.1822(3) 0.0326(7) Uani 1 1 d . . . . .
H3_7 H 0.684472 0.563938 0.104464 0.039 Uiso 1 1 calc R U . . .
C4_7 C 0.5934(2) 0.55107(6) 0.2291(3) 0.0331(7) Uani 1 1 d . . . . .
H4_7 H 0.571523 0.536221 0.183639 0.040 Uiso 1 1 calc R U . . .
C5_7 C 0.5586(2) 0.55646(6) 0.3428(3) 0.0299(7) Uani 1 1 d . . . . .
H5_7 H 0.512536 0.545384 0.375116 0.036 Uiso 1 1 calc R U . . .
C6_7 C 0.59137(19) 0.57811(6) 0.4088(2) 0.0260(6) Uani 1 1 d . . . . .
H6_7 H 0.567399 0.581609 0.486554 0.031 Uiso 1 1 calc R U . . .
Cl1_8 Cl 0.48429(11) 0.63672(3) 0.54726(13) 0.0378(4) Uani 0.795(2) 1 d D U P A
1
C2_8 C 0.4274(4) 0.65602(11) 0.6506(4) 0.0552(11) Uani 0.795(2) 1 d D U P A 1
H2A_8 H 0.363410 0.656560 0.627378 0.066 Uiso 0.795(2) 1 calc R U P A 1
H2AB_8 H 0.450645 0.674716 0.646702 0.066 Uiso 0.795(2) 1 calc R U P A 1
Cl3_8 Cl 0.43535(13) 0.64459(7) 0.7999(2) 0.0508(6) Uani 0.795(2) 1 d D U P A 1
Cl1_18 Cl 0.4326(6) 0.64646(19) 0.5518(6) 0.0598(17) Uani 0.146(2) 1 d D U P B
2
C2_18 C 0.5022(16) 0.6572(5) 0.6676(15) 0.0528(18) Uani 0.146(2) 1 d D U P B 2
H2A_18 H 0.562997 0.649764 0.655364 0.063 Uiso 0.146(2) 1 calc R U P B 2
H2B_18 H 0.506563 0.677163 0.665931 0.063 Uiso 0.146(2) 1 calc R U P B 2
Cl3_18 Cl 0.4619(10) 0.6471(5) 0.8051(14) 0.063(2) Uani 0.146(2) 1 d D U P B 2
Cl1_28 Cl 0.507(2) 0.6404(7) 0.568(2) 0.053(3) Uani 0.0590(18) 1 d D U P C 3
C2_28 C 0.438(4) 0.6402(7) 0.695(4) 0.0544(18) Uani 0.0590(18) 1 d D U P C 3
H2A_28 H 0.457378 0.626244 0.753061 0.065 Uiso 0.0590(18) 1 calc R U P C 3
H2B_28 H 0.374984 0.637078 0.672444 0.065 Uiso 0.0590(18) 1 calc R U P C 3
Cl3_28 Cl 0.4533(13) 0.6728(4) 0.7545(16) 0.066(3) Uani 0.0590(18) 1 d D U P C
3
Cl1_9 Cl 0.46393(7) 0.72382(2) 0.81201(11) 0.0638(3) Uani 1 1 d . . . . .
C2_9 C 0.5283(3) 0.750000 0.750000 0.0433(12) Uani 1 2 d S T P . .
H2A_9 H 0.567382 0.742444 0.686331 0.052 Uiso 0.5 1 calc R U P . .
H2AB_9 H 0.567382 0.757556 0.813668 0.052 Uiso 0.5 1 calc R U P . .
Cl1_10 Cl 0.66629(9) 0.48498(2) 0.09621(9) 0.0689(3) Uani 1 1 d . . . . .
C2_10 C 0.750000 0.500000 0.1855(5) 0.0569(15) Uani 1 2 d S T P . .
H2A_10 H 0.777442 0.486115 0.237982 0.068 Uiso 0.5 1 calc R U P . .
H2AB_10 H 0.722558 0.513884 0.237988 0.068 Uiso 0.5 1 calc R U 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
B1_2 N1_2 1.411(4) . ?
B1_2 C1_2 1.448(4) . ?
B1_2 C1_3 1.542(4) . ?
C1_2 C2_2 1.408(4) . ?
C1_2 C1_4 1.497(4) . ?
C2_2 C3_2 1.416(4) . ?
C2_2 C1_5 1.506(4) . ?
C3_2 C4_2 1.446(4) . ?
C3_2 C1_6 1.500(4) . ?
C4_2 N1_2 1.420(3) . ?
C4_2 C1_7 1.532(4) . ?
N1_2 B2_2 1.504(4) . ?
B2_2 C16_2 1.560(4) . ?
B2_2 C5_2 1.567(4) . ?
C5_2 C6_2 1.402(4) . ?
C5_2 C10_2 1.421(4) . ?
C6_2 C7_2 1.392(4) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.389(4) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.380(4) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.404(4) . ?
C9_2 H9_2 0.9500 . ?
C10_2 B3_2 1.557(4) . ?
B3_2 O1_2 1.363(3) . ?
B3_2 C11_2 1.557(4) . ?
C11_2 C12_2 1.403(4) . ?
C11_2 C16_2 1.420(4) . ?
C12_2 C13_2 1.388(4) . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.381(4) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.389(4) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.401(4) . ?
C15_2 H15_2 0.9500 . ?
C1_3 C2_3 1.393(4) . ?
C1_3 C6_3 1.399(4) . ?
C2_3 C3_3 1.394(4) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.385(4) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.385(4) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.384(4) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 C2_4 1.388(4) . ?
C1_4 C6_4 1.394(4) . ?
C2_4 C3_4 1.388(4) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.388(4) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.381(4) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.389(4) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_5 C6_5 1.386(4) . ?
C1_5 C2_5 1.393(4) . ?
C2_5 C3_5 1.383(4) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.376(5) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.381(4) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.390(4) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_6 C6_6 1.388(4) . ?
C1_6 C2_6 1.397(4) . ?
C2_6 C3_6 1.391(4) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.375(4) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.387(4) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.392(4) . ?
C5_6 H5_6 0.9500 . ?
C6_6 H6_6 0.9500 . ?
C1_7 C6_7 1.392(4) . ?
C1_7 C2_7 1.405(4) . ?
C2_7 C3_7 1.384(4) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.394(5) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.389(4) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.388(4) . ?
C5_7 H5_7 0.9500 . ?
C6_7 H6_7 0.9500 . ?
Cl1_8 C2_8 1.717(5) . ?
C2_8 Cl3_8 1.755(5) . ?
C2_8 H2A_8 0.9900 . ?
C2_8 H2AB_8 0.9900 . ?
Cl1_18 C2_18 1.735(17) . ?
C2_18 Cl3_18 1.715(17) . ?
C2_18 H2A_18 0.9900 . ?
C2_18 H2B_18 0.9900 . ?
Cl1_28 C2_28 1.738(19) . ?
C2_28 Cl3_28 1.760(19) . ?
C2_28 H2A_28 0.9900 . ?
C2_28 H2B_28 0.9900 . ?
Cl1_9 C2_9 1.755(3) . ?
C2_9 H2A_9 0.9900 . ?
C2_9 H2AB_9 0.9900 . ?
Cl1_10 C2_10 1.760(3) . ?
C2_10 H2A_10 0.9900 . ?
C2_10 H2AB_10 0.9900 . ?

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
N1_2 B1_2 C1_2 119.5(2) . . ?
N1_2 B1_2 C1_3 115.7(2) . . ?
C1_2 B1_2 C1_3 124.7(2) . . ?
C2_2 C1_2 B1_2 119.6(2) . . ?
C2_2 C1_2 C1_4 120.9(2) . . ?
B1_2 C1_2 C1_4 119.5(2) . . ?
C1_2 C2_2 C3_2 121.1(2) . . ?
C1_2 C2_2 C1_5 119.8(2) . . ?
C3_2 C2_2 C1_5 119.0(2) . . ?
C2_2 C3_2 C4_2 119.0(2) . . ?
C2_2 C3_2 C1_6 119.6(2) . . ?
C4_2 C3_2 C1_6 121.4(2) . . ?
N1_2 C4_2 C3_2 119.7(2) . . ?
N1_2 C4_2 C1_7 116.5(2) . . ?
C3_2 C4_2 C1_7 123.7(2) . . ?
B1_2 N1_2 C4_2 120.6(2) . . ?
B1_2 N1_2 B2_2 119.8(2) . . ?
C4_2 N1_2 B2_2 119.5(2) . . ?
N1_2 B2_2 C16_2 119.6(2) . . ?
N1_2 B2_2 C5_2 119.6(2) . . ?
C16_2 B2_2 C5_2 120.8(2) . . ?
C6_2 C5_2 C10_2 118.2(2) . . ?
C6_2 C5_2 B2_2 122.2(2) . . ?
C10_2 C5_2 B2_2 119.6(2) . . ?
C7_2 C6_2 C5_2 121.4(3) . . ?
C7_2 C6_2 H6_2 119.3 . . ?
C5_2 C6_2 H6_2 119.3 . . ?
C8_2 C7_2 C6_2 119.9(3) . . ?
C8_2 C7_2 H7_2 120.0 . . ?
C6_2 C7_2 H7_2 120.0 . . ?
C9_2 C8_2 C7_2 119.8(3) . . ?
C9_2 C8_2 H8_2 120.1 . . ?
C7_2 C8_2 H8_2 120.1 . . ?
C8_2 C9_2 C10_2 121.4(3) . . ?
C8_2 C9_2 H9_2 119.3 . . ?
C10_2 C9_2 H9_2 119.3 . . ?
C9_2 C10_2 C5_2 119.2(3) . . ?
C9_2 C10_2 B3_2 121.7(2) . . ?
C5_2 C10_2 B3_2 119.1(2) . . ?
O1_2 B3_2 C10_2 119.9(3) . . ?
O1_2 B3_2 C11_2 118.5(3) . . ?
C10_2 B3_2 C11_2 121.6(2) . . ?
C12_2 C11_2 C16_2 119.4(3) . . ?
C12_2 C11_2 B3_2 121.3(2) . . ?
C16_2 C11_2 B3_2 119.3(2) . . ?
C13_2 C12_2 C11_2 121.0(3) . . ?
C13_2 C12_2 H12_2 119.5 . . ?
C11_2 C12_2 H12_2 119.5 . . ?
C14_2 C13_2 C12_2 120.0(3) . . ?
C14_2 C13_2 H13_2 120.0 . . ?
C12_2 C13_2 H13_2 120.0 . . ?
C13_2 C14_2 C15_2 119.9(3) . . ?
C13_2 C14_2 H14_2 120.1 . . ?
C15_2 C14_2 H14_2 120.1 . . ?
C14_2 C15_2 C16_2 121.7(3) . . ?
C14_2 C15_2 H15_2 119.1 . . ?
C16_2 C15_2 H15_2 119.1 . . ?
C15_2 C16_2 C11_2 118.0(2) . . ?
C15_2 C16_2 B2_2 122.4(2) . . ?
C11_2 C16_2 B2_2 119.6(2) . . ?
B3_2 O1_2 B3_2 143.3(3) . 2_665 ?
C2_3 C1_3 C6_3 117.6(3) . . ?
C2_3 C1_3 B1_2 122.0(2) . . ?
C6_3 C1_3 B1_2 119.9(2) . . ?
C1_3 C2_3 C3_3 121.2(3) . . ?
C1_3 C2_3 H2_3 119.4 . . ?
C3_3 C2_3 H2_3 119.4 . . ?
C4_3 C3_3 C2_3 120.2(3) . . ?
C4_3 C3_3 H3_3 119.9 . . ?
C2_3 C3_3 H3_3 119.9 . . ?
C5_3 C4_3 C3_3 119.3(3) . . ?
C5_3 C4_3 H4_3 120.3 . . ?
C3_3 C4_3 H4_3 120.3 . . ?
C6_3 C5_3 C4_3 120.4(3) . . ?
C6_3 C5_3 H5_3 119.8 . . ?
C4_3 C5_3 H5_3 119.8 . . ?
C5_3 C6_3 C1_3 121.3(3) . . ?
C5_3 C6_3 H6_3 119.4 . . ?
C1_3 C6_3 H6_3 119.4 . . ?
C2_4 C1_4 C6_4 118.0(3) . . ?
C2_4 C1_4 C1_2 120.2(2) . . ?
C6_4 C1_4 C1_2 121.8(2) . . ?
C1_4 C2_4 C3_4 121.6(3) . . ?
C1_4 C2_4 H2_4 119.2 . . ?
C3_4 C2_4 H2_4 119.2 . . ?
C4_4 C3_4 C2_4 119.5(3) . . ?
C4_4 C3_4 H3_4 120.3 . . ?
C2_4 C3_4 H3_4 120.3 . . ?
C5_4 C4_4 C3_4 119.9(3) . . ?
C5_4 C4_4 H4_4 120.1 . . ?
C3_4 C4_4 H4_4 120.1 . . ?
C4_4 C5_4 C6_4 120.2(3) . . ?
C4_4 C5_4 H5_4 119.9 . . ?
C6_4 C5_4 H5_4 119.9 . . ?
C5_4 C6_4 C1_4 120.9(3) . . ?
C5_4 C6_4 H6_4 119.5 . . ?
C1_4 C6_4 H6_4 119.5 . . ?
C6_5 C1_5 C2_5 118.0(3) . . ?
C6_5 C1_5 C2_2 119.2(2) . . ?
C2_5 C1_5 C2_2 122.8(3) . . ?
C3_5 C2_5 C1_5 120.6(3) . . ?
C3_5 C2_5 H2_5 119.7 . . ?
C1_5 C2_5 H2_5 119.7 . . ?
C4_5 C3_5 C2_5 120.6(3) . . ?
C4_5 C3_5 H3_5 119.7 . . ?
C2_5 C3_5 H3_5 119.7 . . ?
C3_5 C4_5 C5_5 119.7(3) . . ?
C3_5 C4_5 H4_5 120.1 . . ?
C5_5 C4_5 H4_5 120.1 . . ?
C4_5 C5_5 C6_5 119.5(3) . . ?
C4_5 C5_5 H5_5 120.2 . . ?
C6_5 C5_5 H5_5 120.2 . . ?
C1_5 C6_5 C5_5 121.5(3) . . ?
C1_5 C6_5 H6_5 119.3 . . ?
C5_5 C6_5 H6_5 119.3 . . ?
C6_6 C1_6 C2_6 117.9(2) . . ?
C6_6 C1_6 C3_2 122.1(2) . . ?
C2_6 C1_6 C3_2 120.0(2) . . ?
C3_6 C2_6 C1_6 121.0(3) . . ?
C3_6 C2_6 H2_6 119.5 . . ?
C1_6 C2_6 H2_6 119.5 . . ?
C4_6 C3_6 C2_6 120.3(3) . . ?
C4_6 C3_6 H3_6 119.9 . . ?
C2_6 C3_6 H3_6 119.9 . . ?
C3_6 C4_6 C5_6 119.6(3) . . ?
C3_6 C4_6 H4_6 120.2 . . ?
C5_6 C4_6 H4_6 120.2 . . ?
C4_6 C5_6 C6_6 120.0(3) . . ?
C4_6 C5_6 H5_6 120.0 . . ?
C6_6 C5_6 H5_6 120.0 . . ?
C1_6 C6_6 C5_6 121.1(3) . . ?
C1_6 C6_6 H6_6 119.4 . . ?
C5_6 C6_6 H6_6 119.4 . . ?
C6_7 C1_7 C2_7 117.8(3) . . ?
C6_7 C1_7 C4_2 120.8(2) . . ?
C2_7 C1_7 C4_2 121.4(3) . . ?
C3_7 C2_7 C1_7 121.0(3) . . ?
C3_7 C2_7 H2_7 119.5 . . ?
C1_7 C2_7 H2_7 119.5 . . ?
C2_7 C3_7 C4_7 120.1(3) . . ?
C2_7 C3_7 H3_7 120.0 . . ?
C4_7 C3_7 H3_7 120.0 . . ?
C5_7 C4_7 C3_7 119.7(3) . . ?
C5_7 C4_7 H4_7 120.1 . . ?
C3_7 C4_7 H4_7 120.1 . . ?
C6_7 C5_7 C4_7 119.7(3) . . ?
C6_7 C5_7 H5_7 120.2 . . ?
C4_7 C5_7 H5_7 120.2 . . ?
C5_7 C6_7 C1_7 121.7(3) . . ?
C5_7 C6_7 H6_7 119.2 . . ?
C1_7 C6_7 H6_7 119.2 . . ?
Cl1_8 C2_8 Cl3_8 114.6(3) . . ?
Cl1_8 C2_8 H2A_8 108.6 . . ?
Cl3_8 C2_8 H2A_8 108.6 . . ?
Cl1_8 C2_8 H2AB_8 108.6 . . ?
Cl3_8 C2_8 H2AB_8 108.6 . . ?
H2A_8 C2_8 H2AB_8 107.6 . . ?
Cl3_18 C2_18 Cl1_18 111.0(13) . . ?
Cl3_18 C2_18 H2A_18 109.4 . . ?
Cl1_18 C2_18 H2A_18 109.4 . . ?
Cl3_18 C2_18 H2B_18 109.4 . . ?
Cl1_18 C2_18 H2B_18 109.4 . . ?
H2A_18 C2_18 H2B_18 108.0 . . ?
Cl1_28 C2_28 Cl3_28 103.0(17) . . ?
Cl1_28 C2_28 H2A_28 111.2 . . ?
Cl3_28 C2_28 H2A_28 111.2 . . ?
Cl1_28 C2_28 H2B_28 111.2 . . ?
Cl3_28 C2_28 H2B_28 111.2 . . ?
H2A_28 C2_28 H2B_28 109.1 . . ?
Cl1_9 C2_9 Cl1_9 113.6(3) . 4_566 ?
Cl1_9 C2_9 H2A_9 108.8 . . ?
Cl1_9 C2_9 H2A_9 108.8 4_566 . ?
Cl1_9 C2_9 H2AB_9 108.8 . . ?
Cl1_9 C2_9 H2AB_9 108.8 4_566 . ?
H2A_9 C2_9 H2AB_9 107.7 . . ?
Cl1_10 C2_10 Cl1_10 111.5(3) . 2_665 ?
Cl1_10 C2_10 H2A_10 109.3 . . ?
Cl1_10 C2_10 H2A_10 109.3 2_665 . ?
Cl1_10 C2_10 H2AB_10 109.3 . . ?
Cl1_10 C2_10 H2AB_10 109.3 2_665 . ?
H2A_10 C2_10 H2AB_10 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1_2 B1_2 C1_2 C2_2 -1.6(4) . . . . ?
C1_3 B1_2 C1_2 C2_2 -177.6(2) . . . . ?
N1_2 B1_2 C1_2 C1_4 177.1(2) . . . . ?
C1_3 B1_2 C1_2 C1_4 1.2(4) . . . . ?
B1_2 C1_2 C2_2 C3_2 -3.9(4) . . . . ?
C1_4 C1_2 C2_2 C3_2 177.4(2) . . . . ?
B1_2 C1_2 C2_2 C1_5 172.9(2) . . . . ?
C1_4 C1_2 C2_2 C1_5 -5.8(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 7.2(4) . . . . ?
C1_5 C2_2 C3_2 C4_2 -169.6(2) . . . . ?
C1_2 C2_2 C3_2 C1_6 -172.6(2) . . . . ?
C1_5 C2_2 C3_2 C1_6 10.6(4) . . . . ?
C2_2 C3_2 C4_2 N1_2 -5.0(4) . . . . ?
C1_6 C3_2 C4_2 N1_2 174.7(2) . . . . ?
C2_2 C3_2 C4_2 C1_7 171.4(2) . . . . ?
C1_6 C3_2 C4_2 C1_7 -8.9(4) . . . . ?
C1_2 B1_2 N1_2 C4_2 3.7(4) . . . . ?
C1_3 B1_2 N1_2 C4_2 180.0(2) . . . . ?
C1_2 B1_2 N1_2 B2_2 -173.7(2) . . . . ?
C1_3 B1_2 N1_2 B2_2 2.6(4) . . . . ?
C3_2 C4_2 N1_2 B1_2 -0.4(4) . . . . ?
C1_7 C4_2 N1_2 B1_2 -177.1(2) . . . . ?
C3_2 C4_2 N1_2 B2_2 177.0(2) . . . . ?
C1_7 C4_2 N1_2 B2_2 0.3(3) . . . . ?
B1_2 N1_2 B2_2 C16_2 66.9(3) . . . . ?
C4_2 N1_2 B2_2 C16_2 -110.5(3) . . . . ?
B1_2 N1_2 B2_2 C5_2 -113.2(3) . . . . ?
C4_2 N1_2 B2_2 C5_2 69.4(3) . . . . ?
N1_2 B2_2 C5_2 C6_2 2.8(4) . . . . ?
C16_2 B2_2 C5_2 C6_2 -177.3(2) . . . . ?
N1_2 B2_2 C5_2 C10_2 -178.9(2) . . . . ?
C16_2 B2_2 C5_2 C10_2 1.0(4) . . . . ?
C10_2 C5_2 C6_2 C7_2 1.2(4) . . . . ?
B2_2 C5_2 C6_2 C7_2 179.5(3) . . . . ?
C5_2 C6_2 C7_2 C8_2 0.3(4) . . . . ?
C6_2 C7_2 C8_2 C9_2 -1.6(4) . . . . ?
C7_2 C8_2 C9_2 C10_2 1.4(4) . . . . ?
C8_2 C9_2 C10_2 C5_2 0.1(4) . . . . ?
C8_2 C9_2 C10_2 B3_2 -178.0(3) . . . . ?
C6_2 C5_2 C10_2 C9_2 -1.4(4) . . . . ?
B2_2 C5_2 C10_2 C9_2 -179.7(2) . . . . ?
C6_2 C5_2 C10_2 B3_2 176.8(2) . . . . ?
B2_2 C5_2 C10_2 B3_2 -1.6(4) . . . . ?
C9_2 C10_2 B3_2 O1_2 0.6(4) . . . . ?
C5_2 C10_2 B3_2 O1_2 -177.5(2) . . . . ?
C9_2 C10_2 B3_2 C11_2 179.3(3) . . . . ?
C5_2 C10_2 B3_2 C11_2 1.2(4) . . . . ?
O1_2 B3_2 C11_2 C12_2 -1.7(4) . . . . ?
C10_2 B3_2 C11_2 C12_2 179.6(3) . . . . ?
O1_2 B3_2 C11_2 C16_2 178.6(2) . . . . ?
C10_2 B3_2 C11_2 C16_2 -0.1(4) . . . . ?
C16_2 C11_2 C12_2 C13_2 -1.2(4) . . . . ?
B3_2 C11_2 C12_2 C13_2 179.1(3) . . . . ?
C11_2 C12_2 C13_2 C14_2 0.9(4) . . . . ?
C12_2 C13_2 C14_2 C15_2 0.9(4) . . . . ?
C13_2 C14_2 C15_2 C16_2 -2.4(4) . . . . ?
C14_2 C15_2 C16_2 C11_2 2.0(4) . . . . ?
C14_2 C15_2 C16_2 B2_2 -178.0(3) . . . . ?
C12_2 C11_2 C16_2 C15_2 -0.2(4) . . . . ?
B3_2 C11_2 C16_2 C15_2 179.5(2) . . . . ?
C12_2 C11_2 C16_2 B2_2 179.8(2) . . . . ?
B3_2 C11_2 C16_2 B2_2 -0.5(4) . . . . ?
N1_2 B2_2 C16_2 C15_2 0.0(4) . . . . ?
C5_2 B2_2 C16_2 C15_2 -179.9(2) . . . . ?
N1_2 B2_2 C16_2 C11_2 180.0(2) . . . . ?
C5_2 B2_2 C16_2 C11_2 0.1(4) . . . . ?
C10_2 B3_2 O1_2 B3_2 -42.4(2) . . . 2_665 ?
C11_2 B3_2 O1_2 B3_2 138.8(3) . . . 2_665 ?
N1_2 B1_2 C1_3 C2_3 50.0(4) . . . . ?
C1_2 B1_2 C1_3 C2_3 -134.0(3) . . . . ?
N1_2 B1_2 C1_3 C6_3 -121.9(3) . . . . ?
C1_2 B1_2 C1_3 C6_3 54.2(4) . . . . ?
C6_3 C1_3 C2_3 C3_3 3.1(4) . . . . ?
B1_2 C1_3 C2_3 C3_3 -168.9(3) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.1(4) . . . . ?
C2_3 C3_3 C4_3 C5_3 -2.8(4) . . . . ?
C3_3 C4_3 C5_3 C6_3 2.5(4) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.6(4) . . . . ?
C2_3 C1_3 C6_3 C5_3 -3.4(4) . . . . ?
B1_2 C1_3 C6_3 C5_3 168.8(3) . . . . ?
C2_2 C1_2 C1_4 C2_4 -116.1(3) . . . . ?
B1_2 C1_2 C1_4 C2_4 65.2(4) . . . . ?
C2_2 C1_2 C1_4 C6_4 66.8(4) . . . . ?
B1_2 C1_2 C1_4 C6_4 -111.9(3) . . . . ?
C6_4 C1_4 C2_4 C3_4 -0.8(4) . . . . ?
C1_2 C1_4 C2_4 C3_4 -178.0(2) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.7(4) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.1(4) . . . . ?
C3_4 C4_4 C5_4 C6_4 -0.6(4) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.4(4) . . . . ?
C2_4 C1_4 C6_4 C5_4 0.3(4) . . . . ?
C1_2 C1_4 C6_4 C5_4 177.4(2) . . . . ?
C1_2 C2_2 C1_5 C6_5 -113.3(3) . . . . ?
C3_2 C2_2 C1_5 C6_5 63.5(3) . . . . ?
C1_2 C2_2 C1_5 C2_5 66.8(3) . . . . ?
C3_2 C2_2 C1_5 C2_5 -116.4(3) . . . . ?
C6_5 C1_5 C2_5 C3_5 -0.9(4) . . . . ?
C2_2 C1_5 C2_5 C3_5 179.0(2) . . . . ?
C1_5 C2_5 C3_5 C4_5 1.5(4) . . . . ?
C2_5 C3_5 C4_5 C5_5 -0.7(4) . . . . ?
C3_5 C4_5 C5_5 C6_5 -0.6(4) . . . . ?
C2_5 C1_5 C6_5 C5_5 -0.5(4) . . . . ?
C2_2 C1_5 C6_5 C5_5 179.6(2) . . . . ?
C4_5 C5_5 C6_5 C1_5 1.3(4) . . . . ?
C2_2 C3_2 C1_6 C6_6 -125.6(3) . . . . ?
C4_2 C3_2 C1_6 C6_6 54.7(4) . . . . ?
C2_2 C3_2 C1_6 C2_6 56.1(3) . . . . ?
C4_2 C3_2 C1_6 C2_6 -123.6(3) . . . . ?
C6_6 C1_6 C2_6 C3_6 0.8(4) . . . . ?
C3_2 C1_6 C2_6 C3_6 179.1(2) . . . . ?
C1_6 C2_6 C3_6 C4_6 -0.1(4) . . . . ?
C2_6 C3_6 C4_6 C5_6 -0.2(4) . . . . ?
C3_6 C4_6 C5_6 C6_6 -0.2(4) . . . . ?
C2_6 C1_6 C6_6 C5_6 -1.2(4) . . . . ?
C3_2 C1_6 C6_6 C5_6 -179.5(3) . . . . ?
C4_6 C5_6 C6_6 C1_6 0.9(4) . . . . ?
N1_2 C4_2 C1_7 C6_7 59.8(3) . . . . ?
C3_2 C4_2 C1_7 C6_7 -116.7(3) . . . . ?
N1_2 C4_2 C1_7 C2_7 -120.0(3) . . . . ?
C3_2 C4_2 C1_7 C2_7 63.5(4) . . . . ?
C6_7 C1_7 C2_7 C3_7 -0.4(4) . . . . ?
C4_2 C1_7 C2_7 C3_7 179.4(3) . . . . ?
C1_7 C2_7 C3_7 C4_7 0.3(4) . . . . ?
C2_7 C3_7 C4_7 C5_7 0.1(4) . . . . ?
C3_7 C4_7 C5_7 C6_7 -0.4(4) . . . . ?
C4_7 C5_7 C6_7 C1_7 0.3(4) . . . . ?
C2_7 C1_7 C6_7 C5_7 0.1(4) . . . . ?
C4_2 C1_7 C6_7 C5_7 -179.7(3) . . . . ?

_refine_diff_density_max         0.437
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.057

