# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2337388'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-03-04 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;

# was louis15

_audit_creation_date             2024-02-19
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.01.24 svn.r2f8d729c for OlexSys, GUI svn.r6923)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H24 B2'
_chemical_formula_sum            'C34 H24 B2'
_chemical_formula_weight         454.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H24 B2'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.00408(14)
_cell_length_b                   20.9765(5)
_cell_length_c                   23.1586(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.490(2)
_cell_angle_gamma                90
_cell_volume                     2428.62(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10007
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      76.1280
_cell_measurement_theta_min      3.8060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (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_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             952
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0400
0 0 -1 0.0400
0 1 0 0.0549
0 -1 0 0.0549
-1 0 0 0.1389
1 0 0 0.1389

_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0002 -0.0011 0.9976 0.0664 -0.0000 0.0015
-0.0002 0.0011 -0.9976 -0.0664 0.0000 -0.0015
0.0007 1.0009 0.0021 -0.0015 -0.0215 0.0702
-0.0007 -1.0009 -0.0021 0.0015 0.0215 -0.0702
-0.9979 0.0011 0.0279 -0.0099 -0.2937 -0.0905
0.9979 -0.0011 -0.0279 0.0099 0.2937 0.0905

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14521
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.498
_diffrn_reflns_theta_min         2.843
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_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 -18.00   1.00    8.56    --  -38.50 -38.00 120.00   92
  2  ω    -87.00  -6.00   1.00    8.56    --  -38.50 125.00 150.00   81
  3  ω   -110.00 -18.00   1.00    8.56    --  -38.50 -38.00-150.00   92
  4  ω     90.00 178.00   1.00   34.27    --  111.00  30.00 120.00   88
  5  ω     31.00 107.00   1.00   34.27    --  111.00 -94.00 -90.00   76
  6  ω     97.00 178.00   1.00   34.27    --  111.00 125.00 -30.00   81
  7  ω     31.00 107.00   1.00   34.27    --  111.00 -94.00 -30.00   76
  8  ω     32.00 151.00   1.00   34.27    --  111.00 -15.00 -90.00  119
  9  ω     89.00 178.00   1.00   34.27    --  111.00  45.00-150.00   89
 10  ω     41.00 113.00   1.00   34.27    --  111.00-125.00-180.00   72
 11  ω     38.00 132.00   1.00   34.27    --  111.00 -30.00-180.00   94
 12  ω     18.00  47.00   1.00    8.56    --   42.70  57.00  30.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0117803000
_diffrn_orient_matrix_UB_12      -0.0016111000
_diffrn_orient_matrix_UB_13      0.0665896000
_diffrn_orient_matrix_UB_21      0.2943246000
_diffrn_orient_matrix_UB_22      -0.0216799000
_diffrn_orient_matrix_UB_23      -0.0000799000
_diffrn_orient_matrix_UB_31      0.0908314000
_diffrn_orient_matrix_UB_32      0.0701028000
_diffrn_orient_matrix_UB_33      0.0015588000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4586
_reflns_number_total             5007
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5007
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0591P)²+0.7696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1149
_refine_special_details          'Hydrogens were refined isotropically.'
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0593(2) 0.40057(5) 0.19614(5) 0.0245(2) Uani 1 1 d . . . . .
C2 C -0.0326(2) 0.41733(5) 0.25245(5) 0.0220(2) Uani 1 1 d . . . . .
C3 C 0.0747(2) 0.39075(5) 0.30377(5) 0.0228(2) Uani 1 1 d . . . . .
C4 C -0.0203(2) 0.40796(5) 0.35747(5) 0.0223(2) Uani 1 1 d . . . . .
C5 C 0.0828(2) 0.38135(5) 0.41129(5) 0.0250(2) Uani 1 1 d . . . . .
C6 C -0.0158(3) 0.40134(6) 0.46280(5) 0.0296(3) Uani 1 1 d . . . . .
C7 C -0.2197(3) 0.44798(6) 0.46447(5) 0.0303(3) Uani 1 1 d . . . . .
C8 C -0.3245(2) 0.47343(6) 0.41447(6) 0.0277(3) Uani 1 1 d . . . . .
C9 C -0.2312(2) 0.45449(5) 0.35980(5) 0.0230(2) Uani 1 1 d . . . . .
C10 C -0.3380(2) 0.48059(5) 0.30861(5) 0.0241(2) Uani 1 1 d . . . . .
C11 C -0.2450(2) 0.46328(5) 0.25500(5) 0.0229(2) Uani 1 1 d . . . . .
C12 C -0.3549(2) 0.49062(6) 0.20288(5) 0.0265(2) Uani 1 1 d . . . . .
C13 C -0.2647(2) 0.47362(6) 0.15048(5) 0.0286(3) Uani 1 1 d . . . . .
C14 C -0.0562(2) 0.42807(6) 0.14719(5) 0.0274(3) Uani 1 1 d . . . . .
C15 C 0.2696(2) 0.35500(6) 0.19009(5) 0.0258(2) Uani 1 1 d . . . . .
C16 C 0.4433(2) 0.31633(6) 0.18257(5) 0.0275(3) Uani 1 1 d . . . . .
C17 C 0.7498(2) 0.23986(6) 0.11433(5) 0.0265(3) Uani 1 1 d . . . . .
C18 C 0.9615(2) 0.19108(5) 0.13162(5) 0.0237(2) Uani 1 1 d . . . . .
C19 C 1.1030(2) 0.15133(6) 0.09557(5) 0.0274(3) Uani 1 1 d . . . . .
C20 C 1.2988(3) 0.11075(6) 0.11976(6) 0.0304(3) Uani 1 1 d . . . . .
C21 C 1.3516(3) 0.10968(6) 0.17900(6) 0.0315(3) Uani 1 1 d . . . . .
C22 C 1.2073(3) 0.14852(6) 0.21504(6) 0.0297(3) Uani 1 1 d . . . . .
C23 C 1.0111(2) 0.18890(5) 0.19148(5) 0.0247(2) Uani 1 1 d . . . . .
C24 C 0.8353(2) 0.23430(6) 0.22347(5) 0.0268(3) Uani 1 1 d . . . . .
C25 C 0.2854(2) 0.33313(6) 0.41280(5) 0.0273(3) Uani 1 1 d . . . . .
C26 C 0.4493(3) 0.29111(6) 0.41842(6) 0.0306(3) Uani 1 1 d . . . . .
C27 C 0.8248(3) 0.20489(6) 0.38265(5) 0.0290(3) Uani 1 1 d . . . . .
C28 C 0.9840(2) 0.15587(6) 0.41728(5) 0.0250(2) Uani 1 1 d . . . . .
C29 C 1.1773(3) 0.11443(6) 0.39768(5) 0.0294(3) Uani 1 1 d . . . . .
C30 C 1.2971(3) 0.07069(6) 0.43562(6) 0.0326(3) Uani 1 1 d . . . . .
C31 C 1.2257(3) 0.06820(6) 0.49268(6) 0.0328(3) Uani 1 1 d . . . . .
C32 C 1.0360(3) 0.11041(6) 0.51309(5) 0.0294(3) Uani 1 1 d . . . . .
C33 C 0.9160(2) 0.15430(6) 0.47528(5) 0.0253(2) Uani 1 1 d . . . . .
C34 C 0.7055(3) 0.20329(6) 0.48862(5) 0.0294(3) Uani 1 1 d . . . . .
B1 B 0.6606(3) 0.26707(6) 0.17387(6) 0.0261(3) Uani 1 1 d . . . . .
B2 B 0.6466(3) 0.23710(7) 0.42882(6) 0.0293(3) Uani 1 1 d . . . . .
H7 H -0.285(3) 0.4607(8) 0.5024(7) 0.039(4) Uiso 1 1 d . . . . .
H29 H 1.227(3) 0.1157(7) 0.3568(7) 0.031(4) Uiso 1 1 d . . . . .
H22 H 1.240(3) 0.1475(7) 0.2582(7) 0.027(4) Uiso 1 1 d . . . . .
H12 H -0.500(3) 0.5225(7) 0.2058(7) 0.032(4) Uiso 1 1 d . . . . .
H14 H 0.004(3) 0.4159(7) 0.1085(7) 0.029(4) Uiso 1 1 d . . . . .
H6 H 0.056(3) 0.3821(8) 0.4986(7) 0.038(4) Uiso 1 1 d . . . . .
H13 H -0.342(3) 0.4924(8) 0.1148(7) 0.035(4) Uiso 1 1 d . . . . .
H19 H 1.069(3) 0.1528(8) 0.0514(7) 0.034(4) Uiso 1 1 d . . . . .
H3 H 0.224(3) 0.3594(7) 0.3021(6) 0.030(4) Uiso 1 1 d . . . . .
H21 H 1.492(3) 0.0820(8) 0.1956(7) 0.037(4) Uiso 1 1 d . . . . .
H10 H -0.483(3) 0.5126(8) 0.3102(7) 0.033(4) Uiso 1 1 d . . . . .
H24A H 0.721(3) 0.2112(8) 0.2515(7) 0.037(4) Uiso 1 1 d . . . . .
H24B H 0.944(3) 0.2654(8) 0.2482(7) 0.039(4) Uiso 1 1 d . . . . .
H17A H 0.595(4) 0.2198(8) 0.0920(7) 0.042(4) Uiso 1 1 d . . . . .
H8 H -0.466(3) 0.5055(8) 0.4152(7) 0.035(4) Uiso 1 1 d . . . . .
H32 H 0.986(3) 0.1101(7) 0.5539(7) 0.033(4) Uiso 1 1 d . . . . .
H20 H 1.405(4) 0.0828(8) 0.0948(7) 0.042(4) Uiso 1 1 d . . . . .
H30 H 1.432(4) 0.0408(9) 0.4209(8) 0.045(5) Uiso 1 1 d . . . . .
H31 H 1.309(3) 0.0363(8) 0.5197(7) 0.040(4) Uiso 1 1 d . . . . .
H34A H 0.533(4) 0.1836(8) 0.5031(8) 0.045(5) Uiso 1 1 d . . . . .
H34B H 0.764(4) 0.2347(9) 0.5205(8) 0.052(5) Uiso 1 1 d . . . . .
H27A H 0.937(3) 0.2361(8) 0.3616(7) 0.040(4) Uiso 1 1 d . . . . .
H17B H 0.827(4) 0.2749(9) 0.0897(8) 0.048(5) Uiso 1 1 d . . . . .
H27B H 0.715(4) 0.1846(8) 0.3502(8) 0.042(4) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.4447(16) . ?
C1 C14 1.3765(17) . ?
C1 C15 1.4330(16) . ?
C2 C3 1.3987(16) . ?
C2 C11 1.4379(15) . ?
C3 C4 1.3982(16) . ?
C3 H3 0.995(16) . ?
C4 C5 1.4407(16) . ?
C4 C9 1.4400(15) . ?
C5 C6 1.3760(18) . ?
C5 C25 1.4314(16) . ?
C6 C7 1.4154(18) . ?
C6 H6 0.975(17) . ?
C7 C8 1.3595(18) . ?
C7 H7 0.987(17) . ?
C8 C9 1.4248(16) . ?
C8 H8 0.976(17) . ?
C9 C10 1.3914(17) . ?
C10 C11 1.3927(16) . ?
C10 H10 0.989(16) . ?
C11 C12 1.4249(16) . ?
C12 C13 1.3605(18) . ?
C12 H12 0.992(16) . ?
C13 C14 1.4192(18) . ?
C13 H13 0.981(17) . ?
C14 H14 0.993(15) . ?
C15 C16 1.2072(18) . ?
C16 B1 1.5197(17) . ?
C17 C18 1.5143(16) . ?
C17 B1 1.5748(17) . ?
C17 H17A 1.005(18) . ?
C17 H17B 1.018(19) . ?
C18 C19 1.3947(16) . ?
C18 C23 1.3983(17) . ?
C19 C20 1.3964(18) . ?
C19 H19 1.031(16) . ?
C20 C21 1.386(2) . ?
C20 H20 0.992(17) . ?
C21 C22 1.3906(19) . ?
C21 H21 0.978(17) . ?
C22 C23 1.3903(18) . ?
C22 H22 1.006(15) . ?
C23 C24 1.5120(16) . ?
C24 B1 1.5714(19) . ?
C24 H24A 1.007(17) . ?
C24 H24B 1.012(17) . ?
C25 C26 1.2071(18) . ?
C26 B2 1.5153(18) . ?
C27 C28 1.5098(16) . ?
C27 B2 1.5740(19) . ?
C27 H27A 1.003(17) . ?
C27 H27B 1.006(18) . ?
C28 C29 1.3910(17) . ?
C28 C33 1.4002(16) . ?
C29 C30 1.3884(18) . ?
C29 H29 0.990(15) . ?
C30 C31 1.3849(19) . ?
C30 H30 0.992(18) . ?
C31 C32 1.3955(18) . ?
C31 H31 0.994(18) . ?
C32 C33 1.3890(17) . ?
C32 H32 0.988(16) . ?
C33 C34 1.5132(16) . ?
C34 B2 1.5723(19) . ?
C34 H34A 1.028(19) . ?
C34 H34B 1.022(19) . ?

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
C14 C1 C2 120.17(11) . . ?
C14 C1 C15 118.87(11) . . ?
C15 C1 C2 120.96(11) . . ?
C3 C2 C1 122.98(10) . . ?
C3 C2 C11 119.30(10) . . ?
C11 C2 C1 117.71(10) . . ?
C2 C3 H3 119.4(9) . . ?
C4 C3 C2 121.34(10) . . ?
C4 C3 H3 119.3(9) . . ?
C3 C4 C5 123.13(10) . . ?
C3 C4 C9 119.10(10) . . ?
C9 C4 C5 117.76(10) . . ?
C6 C5 C4 120.22(11) . . ?
C6 C5 C25 118.33(11) . . ?
C25 C5 C4 121.44(11) . . ?
C5 C6 C7 121.36(12) . . ?
C5 C6 H6 118.5(10) . . ?
C7 C6 H6 120.1(10) . . ?
C6 C7 H7 118.7(10) . . ?
C8 C7 C6 120.01(12) . . ?
C8 C7 H7 121.3(10) . . ?
C7 C8 C9 121.21(11) . . ?
C7 C8 H8 120.5(10) . . ?
C9 C8 H8 118.3(10) . . ?
C8 C9 C4 119.42(11) . . ?
C10 C9 C4 119.32(10) . . ?
C10 C9 C8 121.25(10) . . ?
C9 C10 C11 121.75(10) . . ?
C9 C10 H10 119.3(9) . . ?
C11 C10 H10 119.0(9) . . ?
C10 C11 C2 119.18(11) . . ?
C10 C11 C12 121.24(11) . . ?
C12 C11 C2 119.57(11) . . ?
C11 C12 H12 118.0(9) . . ?
C13 C12 C11 121.30(11) . . ?
C13 C12 H12 120.7(9) . . ?
C12 C13 C14 119.82(11) . . ?
C12 C13 H13 120.8(10) . . ?
C14 C13 H13 119.3(10) . . ?
C1 C14 C13 121.42(11) . . ?
C1 C14 H14 120.2(9) . . ?
C13 C14 H14 118.4(9) . . ?
C16 C15 C1 177.23(13) . . ?
C15 C16 B1 179.13(14) . . ?
C18 C17 B1 103.60(10) . . ?
C18 C17 H17A 111.6(10) . . ?
C18 C17 H17B 110.9(11) . . ?
B1 C17 H17A 111.2(10) . . ?
B1 C17 H17B 111.1(10) . . ?
H17A C17 H17B 108.4(14) . . ?
C19 C18 C17 127.82(11) . . ?
C19 C18 C23 120.08(11) . . ?
C23 C18 C17 112.10(10) . . ?
C18 C19 C20 119.32(12) . . ?
C18 C19 H19 120.6(9) . . ?
C20 C19 H19 120.0(9) . . ?
C19 C20 H20 120.7(10) . . ?
C21 C20 C19 120.48(12) . . ?
C21 C20 H20 118.9(10) . . ?
C20 C21 C22 120.20(12) . . ?
C20 C21 H21 120.1(10) . . ?
C22 C21 H21 119.7(10) . . ?
C21 C22 H22 121.3(8) . . ?
C23 C22 C21 119.83(12) . . ?
C23 C22 H22 118.9(8) . . ?
C18 C23 C24 112.54(10) . . ?
C22 C23 C18 120.05(11) . . ?
C22 C23 C24 127.40(11) . . ?
C23 C24 B1 103.56(10) . . ?
C23 C24 H24A 111.8(9) . . ?
C23 C24 H24B 111.9(9) . . ?
B1 C24 H24A 111.6(10) . . ?
B1 C24 H24B 113.6(10) . . ?
H24A C24 H24B 104.6(13) . . ?
C26 C25 C5 174.70(14) . . ?
C25 C26 B2 176.46(14) . . ?
C28 C27 B2 103.47(10) . . ?
C28 C27 H27A 114.1(10) . . ?
C28 C27 H27B 111.5(10) . . ?
B2 C27 H27A 113.3(10) . . ?
B2 C27 H27B 112.4(10) . . ?
H27A C27 H27B 102.3(13) . . ?
C29 C28 C27 127.62(11) . . ?
C29 C28 C33 119.99(11) . . ?
C33 C28 C27 112.39(10) . . ?
C28 C29 H29 120.2(9) . . ?
C30 C29 C28 119.59(11) . . ?
C30 C29 H29 120.3(9) . . ?
C29 C30 H30 118.8(10) . . ?
C31 C30 C29 120.43(12) . . ?
C31 C30 H30 120.7(10) . . ?
C30 C31 C32 120.45(12) . . ?
C30 C31 H31 120.6(10) . . ?
C32 C31 H31 119.0(10) . . ?
C31 C32 H32 121.7(9) . . ?
C33 C32 C31 119.27(11) . . ?
C33 C32 H32 119.1(9) . . ?
C28 C33 C34 112.36(10) . . ?
C32 C33 C28 120.25(11) . . ?
C32 C33 C34 127.39(11) . . ?
C33 C34 B2 103.40(10) . . ?
C33 C34 H34A 113.4(10) . . ?
C33 C34 H34B 113.8(11) . . ?
B2 C34 H34A 109.9(10) . . ?
B2 C34 H34B 112.5(11) . . ?
H34A C34 H34B 104.0(14) . . ?
C16 B1 C17 126.45(12) . . ?
C16 B1 C24 125.40(11) . . ?
C24 B1 C17 108.16(10) . . ?
C26 B2 C27 126.69(12) . . ?
C26 B2 C34 124.96(12) . . ?
C34 B2 C27 108.35(10) . . ?

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
C1 C2 C3 C4 -179.70(10) . . . . ?
C1 C2 C11 C10 -179.88(10) . . . . ?
C1 C2 C11 C12 -0.40(15) . . . . ?
C2 C1 C14 C13 0.60(17) . . . . ?
C2 C3 C4 C5 179.44(10) . . . . ?
C2 C3 C4 C9 -0.63(16) . . . . ?
C2 C11 C12 C13 0.71(17) . . . . ?
C3 C2 C11 C10 0.41(16) . . . . ?
C3 C2 C11 C12 179.89(10) . . . . ?
C3 C4 C5 C6 178.64(11) . . . . ?
C3 C4 C5 C25 -2.40(17) . . . . ?
C3 C4 C9 C8 -178.45(10) . . . . ?
C3 C4 C9 C10 0.88(16) . . . . ?
C4 C5 C6 C7 0.18(18) . . . . ?
C4 C9 C10 C11 -0.49(17) . . . . ?
C5 C4 C9 C8 1.48(16) . . . . ?
C5 C4 C9 C10 -179.18(10) . . . . ?
C5 C6 C7 C8 0.8(2) . . . . ?
C6 C7 C8 C9 -0.58(19) . . . . ?
C7 C8 C9 C4 -0.57(18) . . . . ?
C7 C8 C9 C10 -179.89(11) . . . . ?
C8 C9 C10 C11 178.83(10) . . . . ?
C9 C4 C5 C6 -1.30(16) . . . . ?
C9 C4 C5 C25 177.67(10) . . . . ?
C9 C10 C11 C2 -0.15(16) . . . . ?
C9 C10 C11 C12 -179.62(11) . . . . ?
C10 C11 C12 C13 -179.83(11) . . . . ?
C11 C2 C3 C4 -0.01(16) . . . . ?
C11 C12 C13 C14 -0.35(18) . . . . ?
C12 C13 C14 C1 -0.31(18) . . . . ?
C14 C1 C2 C3 179.46(11) . . . . ?
C14 C1 C2 C11 -0.24(16) . . . . ?
C15 C1 C2 C3 -0.10(17) . . . . ?
C15 C1 C2 C11 -179.80(10) . . . . ?
C15 C1 C14 C13 -179.83(11) . . . . ?
C17 C18 C19 C20 177.73(11) . . . . ?
C17 C18 C23 C22 -177.51(10) . . . . ?
C17 C18 C23 C24 1.67(14) . . . . ?
C18 C17 B1 C16 -177.61(11) . . . . ?
C18 C17 B1 C24 2.25(12) . . . . ?
C18 C19 C20 C21 0.27(18) . . . . ?
C18 C23 C24 B1 -0.12(13) . . . . ?
C19 C18 C23 C22 1.98(17) . . . . ?
C19 C18 C23 C24 -178.84(10) . . . . ?
C19 C20 C21 C22 0.83(19) . . . . ?
C20 C21 C22 C23 -0.52(18) . . . . ?
C21 C22 C23 C18 -0.88(17) . . . . ?
C21 C22 C23 C24 -179.92(11) . . . . ?
C22 C23 C24 B1 178.99(11) . . . . ?
C23 C18 C19 C20 -1.67(17) . . . . ?
C23 C24 B1 C16 178.48(11) . . . . ?
C23 C24 B1 C17 -1.38(12) . . . . ?
C25 C5 C6 C7 -178.81(11) . . . . ?
C27 C28 C29 C30 -177.73(12) . . . . ?
C27 C28 C33 C32 177.73(11) . . . . ?
C27 C28 C33 C34 -1.45(14) . . . . ?
C28 C27 B2 C26 178.71(12) . . . . ?
C28 C27 B2 C34 -1.71(13) . . . . ?
C28 C29 C30 C31 -0.1(2) . . . . ?
C28 C33 C34 B2 0.26(14) . . . . ?
C29 C28 C33 C32 -1.59(18) . . . . ?
C29 C28 C33 C34 179.23(11) . . . . ?
C29 C30 C31 C32 -1.2(2) . . . . ?
C30 C31 C32 C33 1.1(2) . . . . ?
C31 C32 C33 C28 0.30(19) . . . . ?
C31 C32 C33 C34 179.34(12) . . . . ?
C32 C33 C34 B2 -178.85(12) . . . . ?
C33 C28 C29 C30 1.47(18) . . . . ?
C33 C34 B2 C26 -179.46(12) . . . . ?
C33 C34 B2 C27 0.95(13) . . . . ?
B1 C17 C18 C19 178.15(11) . . . . ?
B1 C17 C18 C23 -2.41(13) . . . . ?
B2 C27 C28 C29 -178.81(12) . . . . ?
B2 C27 C28 C33 1.94(14) . . . . ?

_olex2_date_sample_data_collection 2020-09-03
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.339
_oxdiff_exptl_absorpt_empirical_full_min 0.771
####################################################################### 
# 
# 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_4d
_database_code_depnum_ccdc_archive 'CCDC 2337390'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-03-04 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;

# was louis12_twin1_hklf4

_audit_creation_date             2020-07-10
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H10 B4 F40, 2.5(C6 H6)'
_chemical_formula_sum            'C81 H25 B4 F40'
_chemical_formula_weight         1801.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         C81H25B4F40
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7646(9)
_cell_length_b                   16.0907(10)
_cell_length_c                   19.4943(13)
_cell_angle_alpha                80.332(5)
_cell_angle_beta                 71.304(6)
_cell_angle_gamma                69.470(6)
_cell_volume                     3544.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4881
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      74.0930
_cell_measurement_theta_min      2.9040
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.646
_exptl_absorpt_coefficient_mu    1.545
_exptl_absorpt_correction_T_max  0.85137
_exptl_absorpt_correction_T_min  0.84978
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1782
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0164
0 0 -1 0.0269
-1 0 -1 0.1309
0 -1 0 0.0522
0 1 0 0.0916
1 1 1 0.0897

_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.043
_exptl_crystal_size_rad          0.070
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0003 0.0006 1.0007 0.0373 0.0526 -0.0533
0.0003 -0.0006 -1.0007 -0.0373 -0.0526 0.0533
-1.0000 0.0008 -0.9153 -0.1229 -0.0238 -0.0493
0.0009 -0.9998 -0.1505 -0.0075 0.0704 0.0740
-0.0009 0.9998 0.1505 0.0075 -0.0704 -0.0740
0.9991 0.9990 1.0658 0.1304 -0.0466 -0.0247

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25292
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.137
_diffrn_reflns_theta_min         2.938
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -18.00   1.00   30.00    --  -38.50 125.00-180.00   69
  2  ω   -109.00 -21.00   1.00   30.00    --  -38.50 -38.00 -60.00   88
  3  ω    -63.00  38.00   1.00   30.00    --  -38.50  19.00 120.00  101
  4  ω    -63.00 -11.00   1.00   30.00    --  -38.50 125.00  90.00   52
  5  ω     61.00  96.00   1.00   30.00    --   42.89-125.00-180.00   35
  6  ω     67.00 112.00   1.00   30.00    --  106.24-125.00  60.00   45
  7  ω    131.00 157.00   1.00   30.00    --  106.24 125.00   0.00   26
  8  ω     35.00 127.00   1.00   30.00    --  106.24 -30.00  90.00   92
  9  ω     80.00 106.00   1.00   30.00    --  106.24 -94.00 -90.00   26
 10  ω     45.00 106.00   1.00   30.00    --  106.24 -94.00 150.00   61
 11  ω     90.00 175.00   1.00   30.00    --  106.24  45.00  30.00   85
 12  ω     52.00 107.00   1.00   30.00    --  106.24 -94.00-150.00   55
 13  ω     68.00 112.00   1.00   30.00    --  106.24-125.00 150.00   44
 14  ω     30.00 141.00   1.00   30.00    --  106.24 -15.00-150.00  111
 15  ω     27.00 105.00   1.00   30.00    --  106.24 -94.00  60.00   78
 16  ω     41.00 131.00   1.00   30.00    --  106.24 -61.00-120.00   90
 17  ω     43.00 122.00   1.00   30.00    --  106.24 -30.00   0.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0887016000
_diffrn_orient_matrix_UB_12      0.0019928000
_diffrn_orient_matrix_UB_13      0.0373114000
_diffrn_orient_matrix_UB_21      -0.0243648000
_diffrn_orient_matrix_UB_22      -0.0783474000
_diffrn_orient_matrix_UB_23      0.0525824000
_diffrn_orient_matrix_UB_31      0.0979686000
_diffrn_orient_matrix_UB_32      -0.0659614000
_diffrn_orient_matrix_UB_33      -0.0532041000
_diffrn_oxdiff_digest_frames     
;
016228cc1fddda8a03cd02aff376df1d87011375134
;
_diffrn_oxdiff_digest_hkl        
;
013eb8c1fa3947f6fdd3a3365643270599f5bf
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10457
_reflns_number_total             14816
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.00066(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1128
_refine_ls_number_reflns         14816
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      0.944
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1027P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1563
_refine_special_details          
;
Crystal was non-merohedrically twinned, 
approximate ratio 60:40. Both domains
were taken into account during data reduction,
only the reflections of the main domain and 
the composit ones were used for structure refinement. 
For hydrogen atoms a riding model was applied.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6029(10)
 0.3971(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72),
  C73(H73), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C79(H79),
 C80(H80), C81(H81)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.4248(2) 0.12356(15) 0.61248(14) 0.0312(5) Uani 1 1 d . . . . .
F2 F 0.3726(2) -0.02327(17) 0.61465(15) 0.0367(6) Uani 1 1 d . . . . .
F3 F 0.5450(3) -0.17696(16) 0.56960(14) 0.0373(6) Uani 1 1 d . . . . .
F4 F 0.7705(3) -0.18238(16) 0.52659(16) 0.0453(7) Uani 1 1 d . . . . .
F5 F 0.8263(2) -0.03680(16) 0.52487(14) 0.0340(6) Uani 1 1 d . . . . .
F6 F 0.8181(2) 0.19237(15) 0.61643(11) 0.0256(5) Uani 1 1 d . . . . .
F7 F 0.9886(2) 0.24863(17) 0.52679(13) 0.0338(6) Uani 1 1 d . . . . .
F8 F 1.0383(2) 0.24407(18) 0.38019(13) 0.0358(6) Uani 1 1 d . . . . .
F9 F 0.9113(2) 0.18155(17) 0.32561(12) 0.0339(6) Uani 1 1 d . . . . .
F10 F 0.7393(2) 0.12295(16) 0.41600(12) 0.0306(5) Uani 1 1 d . . . . .
F11 F 0.3510(2) 0.10883(16) 0.82004(14) 0.0344(6) Uani 1 1 d . . . . .
F12 F 0.3908(3) -0.05620(18) 0.88092(15) 0.0443(7) Uani 1 1 d . . . . .
F13 F 0.6081(3) -0.17489(16) 0.84682(15) 0.0471(7) Uani 1 1 d . . . . .
F14 F 0.7874(3) -0.12848(17) 0.74754(15) 0.0411(6) Uani 1 1 d . . . . .
F15 F 0.7476(2) 0.03526(15) 0.68157(12) 0.0277(5) Uani 1 1 d . . . . .
F16 F 0.3040(2) 0.28693(16) 0.68825(12) 0.0292(5) Uani 1 1 d . . . . .
F17 F 0.1553(2) 0.42725(16) 0.76284(14) 0.0334(6) Uani 1 1 d . . . . .
F18 F 0.2004(2) 0.47455(18) 0.87381(15) 0.0415(7) Uani 1 1 d . . . . .
F19 F 0.3977(3) 0.3751(2) 0.91366(16) 0.0519(8) Uani 1 1 d . . . . .
F20 F 0.5455(2) 0.23166(17) 0.84077(13) 0.0363(6) Uani 1 1 d . . . . .
F21 F 0.7583(2) 0.25248(17) 0.83521(13) 0.0329(5) Uani 1 1 d . . . . .
F22 F 0.7909(2) 0.08684(16) 0.80283(13) 0.0334(6) Uani 1 1 d . . . . .
F23 F 0.9813(2) 0.00596(15) 0.69459(14) 0.0324(5) Uani 1 1 d . . . . .
F24 F 1.1372(2) 0.09077(16) 0.62134(14) 0.0368(6) Uani 1 1 d . . . . .
F25 F 1.1005(2) 0.25825(15) 0.65017(13) 0.0308(5) Uani 1 1 d . . . . .
F26 F 1.1006(2) 0.25179(15) 0.81479(12) 0.0290(5) Uani 1 1 d . . . . .
F27 F 1.1381(2) 0.27391(18) 0.93722(13) 0.0373(6) Uani 1 1 d . . . . .
F28 F 0.9843(3) 0.40696(19) 1.02323(13) 0.0409(7) Uani 1 1 d . . . . .
F29 F 0.7864(3) 0.51276(17) 0.98858(12) 0.0376(6) Uani 1 1 d . . . . .
F30 F 0.7377(2) 0.47999(14) 0.87358(12) 0.0263(5) Uani 1 1 d . . . . .
F31 F 0.7048(2) 0.65337(14) 0.86302(12) 0.0260(5) Uani 1 1 d . . . . .
F32 F 0.8253(2) 0.73148(16) 0.90456(13) 0.0346(6) Uani 1 1 d . . . . .
F33 F 1.0517(2) 0.71052(17) 0.83031(14) 0.0369(6) Uani 1 1 d . . . . .
F34 F 1.1568(2) 0.61049(18) 0.71279(14) 0.0348(6) Uani 1 1 d . . . . .
F35 F 1.0384(2) 0.53061(15) 0.67079(11) 0.0255(5) Uani 1 1 d . . . . .
F36 F 0.6068(2) 0.46265(15) 0.77219(13) 0.0288(5) Uani 1 1 d . . . . .
F37 F 0.3870(2) 0.55261(17) 0.77722(13) 0.0331(5) Uani 1 1 d . . . . .
F38 F 0.3164(2) 0.73249(18) 0.75435(14) 0.0386(6) Uani 1 1 d . . . . .
F39 F 0.4735(2) 0.82092(15) 0.72474(13) 0.0340(6) Uani 1 1 d . . . . .
F40 F 0.6977(2) 0.73196(14) 0.71087(13) 0.0276(5) Uani 1 1 d . . . . .
C1 C 0.5821(3) 0.3317(2) 0.5418(2) 0.0200(7) Uani 1 1 d . . . . .
C2 C 0.6431(3) 0.3959(2) 0.52113(19) 0.0189(7) Uani 1 1 d . . . . .
C3 C 0.7025(3) 0.4091(2) 0.56516(19) 0.0195(7) Uani 1 1 d . . . . .
H3 H 0.703614 0.374170 0.609505 0.023 Uiso 1 1 calc R . . . .
C4 C 0.7601(3) 0.4724(2) 0.54543(19) 0.0170(7) Uani 1 1 d . . . . .
C5 C 0.8227(3) 0.4880(2) 0.58996(19) 0.0181(7) Uani 1 1 d . . . . .
C6 C 0.8657(3) 0.5575(2) 0.5711(2) 0.0216(8) Uani 1 1 d . . . . .
H6 H 0.903481 0.569166 0.601538 0.026 Uiso 1 1 calc R . . . .
C7 C 0.8556(4) 0.6132(2) 0.5072(2) 0.0231(8) Uani 1 1 d . . . . .
H7 H 0.884413 0.662324 0.496114 0.028 Uiso 1 1 calc R . . . .
C8 C 0.8046(4) 0.5963(2) 0.4619(2) 0.0231(8) Uani 1 1 d . . . . .
H8 H 0.802302 0.631806 0.417865 0.028 Uiso 1 1 calc R . . . .
C9 C 0.7548(3) 0.5265(2) 0.47930(19) 0.0186(7) Uani 1 1 d . . . . .
C10 C 0.7005(3) 0.5092(2) 0.4337(2) 0.0209(7) Uani 1 1 d . . . . .
H10 H 0.700694 0.542959 0.388769 0.025 Uiso 1 1 calc R . . . .
C11 C 0.6469(3) 0.4448(2) 0.45215(19) 0.0200(7) Uani 1 1 d . . . . .
C12 C 0.5907(4) 0.4258(3) 0.4061(2) 0.0239(8) Uani 1 1 d . . . . .
H12 H 0.591498 0.458180 0.360583 0.029 Uiso 1 1 calc R . . . .
C13 C 0.5372(4) 0.3637(3) 0.4258(2) 0.0249(8) Uani 1 1 d . . . . .
H13 H 0.502508 0.351634 0.393758 0.030 Uiso 1 1 calc R . . . .
C14 C 0.5319(3) 0.3156(2) 0.4946(2) 0.0220(8) Uani 1 1 d . . . . .
H14 H 0.493425 0.271889 0.508057 0.026 Uiso 1 1 calc R . . . .
C15 C 0.5615(3) 0.2900(2) 0.61527(19) 0.0185(7) Uani 1 1 d . . . . .
H15 H 0.532153 0.328148 0.654094 0.022 Uiso 1 1 calc R . . . .
C16 C 0.5804(3) 0.2021(2) 0.6332(2) 0.0191(7) Uani 1 1 d . . . . .
C17 C 0.8477(3) 0.4235(2) 0.6499(2) 0.0190(7) Uani 1 1 d . . . . .
H17 H 0.864594 0.362697 0.642528 0.023 Uiso 1 1 calc R . . . .
C18 C 0.8491(3) 0.4422(2) 0.7158(2) 0.0201(7) Uani 1 1 d . . . . .
C19 C 0.6281(4) 0.0507(2) 0.5678(2) 0.0212(8) Uani 1 1 d . . . . .
C20 C 0.5138(3) 0.0491(3) 0.5907(2) 0.0223(8) Uani 1 1 d . . . . .
C21 C 0.4836(4) -0.0253(3) 0.5919(2) 0.0258(8) Uani 1 1 d . . . . .
C22 C 0.5712(4) -0.1045(3) 0.5699(2) 0.0269(9) Uani 1 1 d . . . . .
C23 C 0.6863(4) -0.1062(3) 0.5466(2) 0.0294(9) Uani 1 1 d . . . . .
C24 C 0.7129(4) -0.0301(3) 0.5458(2) 0.0256(8) Uani 1 1 d . . . . .
C25 C 0.7723(3) 0.1542(2) 0.5198(2) 0.0202(7) Uani 1 1 d . . . . .
C26 C 0.8396(3) 0.1867(2) 0.5447(2) 0.0202(7) Uani 1 1 d . . . . .
C27 C 0.9293(4) 0.2159(2) 0.4990(2) 0.0246(8) Uani 1 1 d . . . . .
C28 C 0.9529(4) 0.2139(3) 0.4251(2) 0.0266(8) Uani 1 1 d . . . . .
C29 C 0.8888(4) 0.1819(2) 0.3977(2) 0.0249(8) Uani 1 1 d . . . . .
C30 C 0.8013(3) 0.1515(2) 0.4449(2) 0.0226(8) Uani 1 1 d . . . . .
C31 C 0.5477(3) 0.0794(2) 0.7490(2) 0.0209(7) Uani 1 1 d . . . . .
C32 C 0.4600(4) 0.0522(2) 0.8008(2) 0.0249(8) Uani 1 1 d . . . . .
C33 C 0.4785(4) -0.0331(3) 0.8332(2) 0.0308(9) Uani 1 1 d . . . . .
C34 C 0.5892(5) -0.0932(3) 0.8144(2) 0.0324(10) Uani 1 1 d . . . . .
C35 C 0.6797(4) -0.0696(3) 0.7644(2) 0.0280(9) Uani 1 1 d . . . . .
C36 C 0.6569(4) 0.0152(2) 0.7317(2) 0.0231(8) Uani 1 1 d . . . . .
C37 C 0.4312(3) 0.2542(2) 0.76158(19) 0.0192(7) Uani 1 1 d . . . . .
C38 C 0.3304(4) 0.3071(2) 0.7441(2) 0.0217(8) Uani 1 1 d . . . . .
C39 C 0.2522(4) 0.3794(3) 0.7815(2) 0.0250(8) Uani 1 1 d . . . . .
C40 C 0.2760(4) 0.4034(3) 0.8379(2) 0.0297(9) Uani 1 1 d . . . . .
C41 C 0.3747(4) 0.3527(3) 0.8584(2) 0.0310(9) Uani 1 1 d . . . . .
C42 C 0.4502(4) 0.2791(3) 0.8208(2) 0.0257(8) Uani 1 1 d . . . . .
C43 C 0.9265(3) 0.2611(2) 0.7432(2) 0.0198(7) Uani 1 1 d . . . . .
C44 C 0.8529(3) 0.2136(3) 0.7811(2) 0.0229(8) Uani 1 1 d . . . . .
C45 C 0.8687(4) 0.1286(3) 0.7662(2) 0.0233(8) Uani 1 1 d . . . . .
C46 C 0.9650(4) 0.0872(2) 0.7120(2) 0.0256(8) Uani 1 1 d . . . . .
C47 C 1.0432(3) 0.1307(2) 0.6742(2) 0.0228(8) Uani 1 1 d . . . . .
C48 C 1.0233(3) 0.2174(2) 0.6891(2) 0.0214(7) Uani 1 1 d . . . . .
C49 C 0.9194(4) 0.3675(2) 0.8378(2) 0.0226(8) Uani 1 1 d . . . . .
C50 C 1.0175(4) 0.3151(2) 0.8583(2) 0.0239(8) Uani 1 1 d . . . . .
C51 C 1.0404(4) 0.3266(3) 0.9206(2) 0.0283(9) Uani 1 1 d . . . . .
C52 C 0.9628(4) 0.3940(3) 0.9639(2) 0.0293(9) Uani 1 1 d . . . . .
C53 C 0.8621(4) 0.4473(3) 0.9468(2) 0.0278(9) Uani 1 1 d . . . . .
C54 C 0.8412(4) 0.4305(2) 0.8861(2) 0.0229(8) Uani 1 1 d . . . . .
C55 C 0.8661(3) 0.5875(2) 0.7649(2) 0.0200(7) Uani 1 1 d . . . . .
C56 C 0.8160(3) 0.6410(2) 0.8243(2) 0.0217(8) Uani 1 1 d . . . . .
C57 C 0.8771(4) 0.6816(3) 0.8464(2) 0.0260(8) Uani 1 1 d . . . . .
C58 C 0.9928(4) 0.6709(3) 0.8095(2) 0.0266(9) Uani 1 1 d . . . . .
C59 C 1.0443(4) 0.6205(3) 0.7502(2) 0.0247(8) Uani 1 1 d . . . . .
C60 C 0.9827(3) 0.5790(2) 0.72950(19) 0.0209(8) Uani 1 1 d . . . . .
C61 C 0.6648(3) 0.5925(2) 0.74178(19) 0.0204(7) Uani 1 1 d . . . . .
C62 C 0.5804(4) 0.5509(2) 0.7576(2) 0.0228(8) Uani 1 1 d . . . . .
C63 C 0.4633(4) 0.5966(3) 0.7622(2) 0.0255(8) Uani 1 1 d . . . . .
C64 C 0.4283(4) 0.6874(3) 0.7506(2) 0.0282(9) Uani 1 1 d . . . . .
C65 C 0.5076(4) 0.7323(3) 0.7353(2) 0.0257(8) Uani 1 1 d . . . . .
C66 C 0.6240(4) 0.6845(2) 0.7298(2) 0.0224(8) Uani 1 1 d . . . . .
B1 B 0.6598(4) 0.1344(3) 0.5734(2) 0.0188(8) Uani 1 1 d . . . . .
B2 B 0.5230(4) 0.1763(3) 0.7132(2) 0.0212(8) Uani 1 1 d . . . . .
B3 B 0.8978(4) 0.3598(3) 0.7643(2) 0.0188(8) Uani 1 1 d . . . . .
B4 B 0.7965(4) 0.5397(3) 0.7401(2) 0.0187(8) Uani 1 1 d . . . . .
C67 C 0.6922(7) 0.2219(4) 1.0295(4) 0.070(2) Uani 1 1 d . . . . .
H67 H 0.720449 0.161482 1.017778 0.084 Uiso 1 1 calc R . . . .
C68 C 0.7559(6) 0.2551(5) 1.0583(3) 0.066(2) Uani 1 1 d . . . . .
H68 H 0.826765 0.217191 1.067429 0.079 Uiso 1 1 calc R . . . .
C69 C 0.7144(5) 0.3440(4) 1.0732(2) 0.0475(13) Uani 1 1 d . . . . .
H69 H 0.757175 0.367572 1.092241 0.057 Uiso 1 1 calc R . . . .
C70 C 0.6116(5) 0.3975(3) 1.0606(3) 0.0440(12) Uani 1 1 d . . . . .
H70 H 0.583164 0.458544 1.070641 0.053 Uiso 1 1 calc R . . . .
C71 C 0.5497(5) 0.3638(4) 1.0337(3) 0.0488(13) Uani 1 1 d . . . . .
H71 H 0.478093 0.401437 1.025382 0.059 Uiso 1 1 calc R . . . .
C72 C 0.5896(6) 0.2768(5) 1.0185(4) 0.0656(18) Uani 1 1 d . . . . .
H72 H 0.545212 0.254163 1.000011 0.079 Uiso 1 1 calc R . . . .
C73 C 0.9985(6) 0.0558(4) 0.9110(3) 0.0568(15) Uani 1 1 d . . . . .
H73 H 0.967569 0.105081 0.940519 0.068 Uiso 1 1 calc R . . . .
C74 C 1.1066(6) 0.0415(4) 0.8606(4) 0.0617(17) Uani 1 1 d . . . . .
H74 H 1.151507 0.079612 0.855274 0.074 Uiso 1 1 calc R . . . .
C75 C 1.1481(6) -0.0318(4) 0.8171(4) 0.0646(18) Uani 1 1 d . . . . .
H75 H 1.221692 -0.043120 0.781504 0.078 Uiso 1 1 calc R . . . .
C76 C 1.0834(6) -0.0861(4) 0.8260(3) 0.0518(14) Uani 1 1 d . . . . .
H76 H 1.111375 -0.135153 0.796619 0.062 Uiso 1 1 calc R . . . .
C77 C 0.9785(5) -0.0699(4) 0.8770(3) 0.0529(14) Uani 1 1 d . . . . .
H77 H 0.933766 -0.108428 0.883517 0.063 Uiso 1 1 calc R . . . .
C78 C 0.9366(6) 0.0005(4) 0.9188(3) 0.0578(15) Uani 1 1 d . . . . .
H78 H 0.862615 0.010895 0.953971 0.069 Uiso 1 1 calc R . . . .
C79 C 0.6178(6) -0.0410(4) 0.9704(3) 0.0536(14) Uani 1 1 d . . . . .
H79 H 0.698719 -0.069573 0.949963 0.064 Uiso 1 1 calc R . . . .
C80 C 0.5705(5) 0.0484(4) 0.9569(3) 0.0508(14) Uani 1 1 d . . . . .
H80 H 0.618452 0.082142 0.927518 0.061 Uiso 1 1 calc R . . . .
C81 C 0.4516(6) 0.0896(4) 0.9864(3) 0.0520(14) Uani 1 1 d . . . . .
H81 H 0.418262 0.151547 0.976649 0.062 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C20 1.347(4) . ?
F2 C21 1.332(5) . ?
F3 C22 1.322(4) . ?
F4 C23 1.333(5) . ?
F5 C24 1.342(5) . ?
F6 C26 1.348(4) . ?
F7 C27 1.336(4) . ?
F8 C28 1.344(5) . ?
F9 C29 1.342(4) . ?
F10 C30 1.335(4) . ?
F11 C32 1.340(5) . ?
F12 C33 1.328(5) . ?
F13 C34 1.335(5) . ?
F14 C35 1.341(5) . ?
F15 C36 1.353(5) . ?
F16 C38 1.354(4) . ?
F17 C39 1.335(5) . ?
F18 C40 1.339(5) . ?
F19 C41 1.335(4) . ?
F20 C42 1.329(5) . ?
F21 C44 1.356(5) . ?
F22 C45 1.341(5) . ?
F23 C46 1.335(4) . ?
F24 C47 1.343(5) . ?
F25 C48 1.337(5) . ?
F26 C50 1.356(4) . ?
F27 C51 1.343(5) . ?
F28 C52 1.334(4) . ?
F29 C53 1.334(5) . ?
F30 C54 1.357(5) . ?
F31 C56 1.337(5) . ?
F32 C57 1.349(4) . ?
F33 C58 1.324(5) . ?
F34 C59 1.351(5) . ?
F35 C60 1.346(4) . ?
F36 C62 1.342(4) . ?
F37 C63 1.329(5) . ?
F38 C64 1.341(5) . ?
F39 C65 1.338(5) . ?
F40 C66 1.339(5) . ?
C1 C2 1.434(5) . ?
C1 C14 1.378(5) . ?
C1 C15 1.460(5) . ?
C2 C3 1.396(5) . ?
C2 C11 1.435(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(5) . ?
C4 C5 1.454(5) . ?
C4 C9 1.436(5) . ?
C5 C6 1.361(5) . ?
C5 C17 1.464(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.421(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.361(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.420(5) . ?
C9 C10 1.401(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(6) . ?
C11 C12 1.439(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.339(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.425(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.353(5) . ?
C16 B1 1.571(5) . ?
C16 B2 1.551(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(5) . ?
C18 B3 1.554(5) . ?
C18 B4 1.563(5) . ?
C19 C20 1.390(6) . ?
C19 C24 1.396(5) . ?
C19 B1 1.565(5) . ?
C20 C21 1.374(5) . ?
C21 C22 1.391(6) . ?
C22 C23 1.384(7) . ?
C23 C24 1.377(6) . ?
C25 C26 1.384(5) . ?
C25 C30 1.391(5) . ?
C25 B1 1.581(6) . ?
C26 C27 1.382(6) . ?
C27 C28 1.377(6) . ?
C28 C29 1.373(6) . ?
C29 C30 1.381(6) . ?
C31 C32 1.391(6) . ?
C31 C36 1.389(6) . ?
C31 B2 1.564(6) . ?
C32 C33 1.385(5) . ?
C33 C34 1.377(7) . ?
C34 C35 1.374(7) . ?
C35 C36 1.380(6) . ?
C37 C38 1.383(6) . ?
C37 C42 1.399(5) . ?
C37 B2 1.578(5) . ?
C38 C39 1.373(5) . ?
C39 C40 1.376(6) . ?
C40 C41 1.380(6) . ?
C41 C42 1.381(6) . ?
C43 C44 1.372(6) . ?
C43 C48 1.392(5) . ?
C43 B3 1.594(5) . ?
C44 C45 1.377(5) . ?
C45 C46 1.379(6) . ?
C46 C47 1.369(6) . ?
C47 C48 1.390(5) . ?
C49 C50 1.380(6) . ?
C49 C54 1.386(5) . ?
C49 B3 1.575(5) . ?
C50 C51 1.392(5) . ?
C51 C52 1.375(6) . ?
C52 C53 1.380(6) . ?
C53 C54 1.379(5) . ?
C55 C56 1.402(5) . ?
C55 C60 1.393(6) . ?
C55 B4 1.579(5) . ?
C56 C57 1.374(6) . ?
C57 C58 1.383(6) . ?
C58 C59 1.371(6) . ?
C59 C60 1.374(5) . ?
C61 C62 1.388(6) . ?
C61 C66 1.393(5) . ?
C61 B4 1.587(6) . ?
C62 C63 1.396(6) . ?
C63 C64 1.372(6) . ?
C64 C65 1.372(6) . ?
C65 C66 1.391(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.400(11) . ?
C67 C72 1.359(11) . ?
C68 H68 0.9500 . ?
C68 C69 1.386(9) . ?
C69 H69 0.9500 . ?
C69 C70 1.367(8) . ?
C70 H70 0.9500 . ?
C70 C71 1.362(8) . ?
C71 H71 0.9500 . ?
C71 C72 1.360(9) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C73 C74 1.381(10) . ?
C73 C78 1.345(9) . ?
C74 H74 0.9500 . ?
C74 C75 1.415(10) . ?
C75 H75 0.9500 . ?
C75 C76 1.355(10) . ?
C76 H76 0.9500 . ?
C76 C77 1.355(9) . ?
C77 H77 0.9500 . ?
C77 C78 1.356(8) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C79 C80 1.366(9) . ?
C79 C81 1.375(9) 2_657 ?
C80 H80 0.9500 . ?
C80 C81 1.391(9) . ?
C81 H81 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
C2 C1 C15 120.7(3) . . ?
C14 C1 C2 120.0(3) . . ?
C14 C1 C15 119.0(3) . . ?
C1 C2 C11 118.9(3) . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 C11 119.5(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 122.8(3) . . ?
C3 C4 C9 118.7(3) . . ?
C9 C4 C5 118.4(3) . . ?
C4 C5 C17 119.0(3) . . ?
C6 C5 C4 119.3(3) . . ?
C6 C5 C17 121.4(3) . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.7(3) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.1(4) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(4) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 119.1(3) . . ?
C10 C9 C4 119.2(3) . . ?
C10 C9 C8 121.7(3) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.9(3) . . ?
C11 C10 H10 119.1 . . ?
C2 C11 C12 118.1(4) . . ?
C10 C11 C2 119.0(3) . . ?
C10 C11 C12 122.8(3) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.7(4) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C1 C14 C13 120.7(4) . . ?
C1 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C1 C15 H15 117.0 . . ?
C16 C15 C1 126.1(3) . . ?
C16 C15 H15 117.0 . . ?
C15 C16 B1 118.6(3) . . ?
C15 C16 B2 116.2(3) . . ?
B2 C16 B1 125.1(3) . . ?
C5 C17 H17 116.8 . . ?
C18 C17 C5 126.4(3) . . ?
C18 C17 H17 116.8 . . ?
C17 C18 B3 115.1(3) . . ?
C17 C18 B4 120.7(3) . . ?
B3 C18 B4 124.1(3) . . ?
C20 C19 C24 115.1(3) . . ?
C20 C19 B1 122.3(3) . . ?
C24 C19 B1 122.4(4) . . ?
F1 C20 C19 120.1(3) . . ?
F1 C20 C21 116.0(4) . . ?
C21 C20 C19 123.8(4) . . ?
F2 C21 C20 121.4(4) . . ?
F2 C21 C22 119.5(4) . . ?
C20 C21 C22 119.1(4) . . ?
F3 C22 C21 120.6(4) . . ?
F3 C22 C23 120.2(4) . . ?
C23 C22 C21 119.2(4) . . ?
F4 C23 C22 119.3(4) . . ?
F4 C23 C24 120.8(4) . . ?
C24 C23 C22 119.9(4) . . ?
F5 C24 C19 120.1(4) . . ?
F5 C24 C23 117.0(4) . . ?
C23 C24 C19 122.9(4) . . ?
C26 C25 C30 115.7(3) . . ?
C26 C25 B1 120.9(3) . . ?
C30 C25 B1 122.9(3) . . ?
F6 C26 C25 120.3(3) . . ?
F6 C26 C27 116.7(3) . . ?
C27 C26 C25 123.0(3) . . ?
F7 C27 C26 119.6(3) . . ?
F7 C27 C28 121.1(4) . . ?
C28 C27 C26 119.2(4) . . ?
F8 C28 C27 119.5(4) . . ?
F8 C28 C29 120.5(4) . . ?
C29 C28 C27 120.0(4) . . ?
F9 C29 C28 119.6(4) . . ?
F9 C29 C30 121.0(4) . . ?
C28 C29 C30 119.4(4) . . ?
F10 C30 C25 119.8(3) . . ?
F10 C30 C29 117.4(3) . . ?
C29 C30 C25 122.7(3) . . ?
C32 C31 B2 121.4(4) . . ?
C36 C31 C32 115.6(3) . . ?
C36 C31 B2 123.0(4) . . ?
F11 C32 C31 120.1(3) . . ?
F11 C32 C33 116.9(4) . . ?
C33 C32 C31 123.0(4) . . ?
F12 C33 C32 120.5(4) . . ?
F12 C33 C34 121.1(4) . . ?
C34 C33 C32 118.5(4) . . ?
F13 C34 C33 118.7(4) . . ?
F13 C34 C35 120.2(4) . . ?
C35 C34 C33 121.1(4) . . ?
F14 C35 C34 120.4(4) . . ?
F14 C35 C36 121.0(4) . . ?
C34 C35 C36 118.6(4) . . ?
F15 C36 C31 119.9(3) . . ?
F15 C36 C35 116.9(4) . . ?
C35 C36 C31 123.2(4) . . ?
C38 C37 C42 115.6(3) . . ?
C38 C37 B2 121.5(3) . . ?
C42 C37 B2 122.8(3) . . ?
F16 C38 C37 119.6(3) . . ?
F16 C38 C39 116.9(3) . . ?
C39 C38 C37 123.5(3) . . ?
F17 C39 C38 120.9(3) . . ?
F17 C39 C40 120.0(3) . . ?
C38 C39 C40 119.1(4) . . ?
F18 C40 C39 119.0(4) . . ?
F18 C40 C41 120.9(4) . . ?
C39 C40 C41 120.0(4) . . ?
F19 C41 C40 120.3(4) . . ?
F19 C41 C42 120.2(4) . . ?
C40 C41 C42 119.4(4) . . ?
F20 C42 C37 119.1(3) . . ?
F20 C42 C41 118.6(3) . . ?
C41 C42 C37 122.3(4) . . ?
C44 C43 C48 116.2(3) . . ?
C44 C43 B3 118.9(3) . . ?
C48 C43 B3 124.9(4) . . ?
F21 C44 C43 118.7(3) . . ?
F21 C44 C45 117.9(4) . . ?
C43 C44 C45 123.4(4) . . ?
F22 C45 C44 120.9(4) . . ?
F22 C45 C46 120.1(3) . . ?
C44 C45 C46 119.0(4) . . ?
F23 C46 C45 120.6(4) . . ?
F23 C46 C47 119.5(4) . . ?
C47 C46 C45 119.8(3) . . ?
F24 C47 C46 120.1(3) . . ?
F24 C47 C48 120.0(4) . . ?
C46 C47 C48 119.9(4) . . ?
F25 C48 C43 120.2(3) . . ?
F25 C48 C47 118.2(3) . . ?
C47 C48 C43 121.6(4) . . ?
C50 C49 C54 114.8(3) . . ?
C50 C49 B3 123.5(3) . . ?
C54 C49 B3 121.6(3) . . ?
F26 C50 C49 120.0(3) . . ?
F26 C50 C51 116.6(4) . . ?
C49 C50 C51 123.3(4) . . ?
F27 C51 C50 120.5(4) . . ?
F27 C51 C52 120.5(3) . . ?
C52 C51 C50 118.9(4) . . ?
F28 C52 C51 119.8(4) . . ?
F28 C52 C53 120.1(4) . . ?
C51 C52 C53 120.1(4) . . ?
F29 C53 C52 120.5(3) . . ?
F29 C53 C54 121.0(4) . . ?
C54 C53 C52 118.6(4) . . ?
F30 C54 C49 118.9(3) . . ?
F30 C54 C53 117.1(3) . . ?
C53 C54 C49 123.9(4) . . ?
C56 C55 B4 122.8(4) . . ?
C60 C55 C56 114.8(3) . . ?
C60 C55 B4 122.3(3) . . ?
F31 C56 C55 120.3(3) . . ?
F31 C56 C57 117.0(3) . . ?
C57 C56 C55 122.7(4) . . ?
F32 C57 C56 120.5(4) . . ?
F32 C57 C58 119.4(4) . . ?
C56 C57 C58 120.2(3) . . ?
F33 C58 C57 120.3(4) . . ?
F33 C58 C59 120.9(4) . . ?
C59 C58 C57 118.8(4) . . ?
F34 C59 C58 119.6(3) . . ?
F34 C59 C60 120.0(3) . . ?
C58 C59 C60 120.3(4) . . ?
F35 C60 C55 119.6(3) . . ?
F35 C60 C59 117.3(4) . . ?
C59 C60 C55 123.1(3) . . ?
C62 C61 C66 114.6(4) . . ?
C62 C61 B4 122.7(3) . . ?
C66 C61 B4 122.7(4) . . ?
F36 C62 C61 121.1(3) . . ?
F36 C62 C63 115.4(4) . . ?
C61 C62 C63 123.5(4) . . ?
F37 C63 C62 120.4(4) . . ?
F37 C63 C64 120.5(4) . . ?
C64 C63 C62 119.1(4) . . ?
F38 C64 C63 120.0(4) . . ?
F38 C64 C65 119.8(4) . . ?
C65 C64 C63 120.1(4) . . ?
F39 C65 C64 120.3(4) . . ?
F39 C65 C66 120.4(4) . . ?
C64 C65 C66 119.3(4) . . ?
F40 C66 C61 120.4(4) . . ?
F40 C66 C65 116.2(3) . . ?
C65 C66 C61 123.4(4) . . ?
C16 B1 C25 117.4(3) . . ?
C19 B1 C16 120.8(3) . . ?
C19 B1 C25 121.8(3) . . ?
C16 B2 C31 125.1(3) . . ?
C16 B2 C37 117.0(3) . . ?
C31 B2 C37 117.9(3) . . ?
C18 B3 C43 121.6(3) . . ?
C18 B3 C49 122.8(3) . . ?
C49 B3 C43 115.6(3) . . ?
C18 B4 C55 123.6(3) . . ?
C18 B4 C61 118.0(3) . . ?
C55 B4 C61 118.4(3) . . ?
C68 C67 H67 120.3 . . ?
C72 C67 H67 120.3 . . ?
C72 C67 C68 119.4(6) . . ?
C67 C68 H68 120.4 . . ?
C69 C68 C67 119.2(6) . . ?
C69 C68 H68 120.4 . . ?
C68 C69 H69 120.1 . . ?
C70 C69 C68 119.8(6) . . ?
C70 C69 H69 120.1 . . ?
C69 C70 H70 119.9 . . ?
C71 C70 C69 120.3(5) . . ?
C71 C70 H70 119.9 . . ?
C70 C71 H71 119.7 . . ?
C72 C71 C70 120.7(6) . . ?
C72 C71 H71 119.7 . . ?
C67 C72 C71 120.7(6) . . ?
C67 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C74 C73 H73 119.7 . . ?
C78 C73 H73 119.7 . . ?
C78 C73 C74 120.5(6) . . ?
C73 C74 H74 121.2 . . ?
C73 C74 C75 117.7(6) . . ?
C75 C74 H74 121.2 . . ?
C74 C75 H75 119.8 . . ?
C76 C75 C74 120.4(6) . . ?
C76 C75 H75 119.8 . . ?
C75 C76 H76 120.2 . . ?
C77 C76 C75 119.7(6) . . ?
C77 C76 H76 120.2 . . ?
C76 C77 H77 119.5 . . ?
C76 C77 C78 121.0(6) . . ?
C78 C77 H77 119.5 . . ?
C73 C78 C77 120.8(6) . . ?
C73 C78 H78 119.6 . . ?
C77 C78 H78 119.6 . . ?
C80 C79 H79 119.9 . . ?
C80 C79 C81 120.1(6) . 2_657 ?
C81 C79 H79 119.9 2_657 . ?
C79 C80 H80 120.2 . . ?
C79 C80 C81 119.6(6) . . ?
C81 C80 H80 120.2 . . ?
C79 C81 C80 120.3(6) 2_657 . ?
C79 C81 H81 119.8 2_657 . ?
C80 C81 H81 119.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.552
_oxdiff_exptl_absorpt_empirical_full_min 0.269
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6029(10) 9644 15648 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3971(10) 0 15648 nmt -0.9993 0.0002 -0.0004 0.0008 -0.9998 0.0003 -0.9159
-0.1515 1.0009

_twin_special_details            
;
Component 2 rotated by 179.9746° 
around [-0.00 -0.00 1.00] (reciprocal) or [-0.42 -0.07 0.91] (direct)
;
####################################################################### 
# 
# 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_3axTMEDA
_database_code_depnum_ccdc_archive 'CCDC 2337393'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-03-04 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;

# was louis19

_audit_creation_date             2021-01-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H40 B2 N2'
_chemical_formula_sum            'C40 H40 B2 N2'
_chemical_formula_weight         570.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C148 H140 B8 N20 '
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.3734(3)
_cell_length_b                   19.5963(5)
_cell_length_c                   15.8553(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.198(2)
_cell_angle_gamma                90
_cell_volume                     3150.28(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8593
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.4320
_cell_measurement_theta_min      3.5840
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.924
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0367
0 0 -1 0.0030
0 1 0 0.0332
0 -1 0 0.0265
-1 1 0 0.0476
-1 0 0 0.0539
1 1 0 0.0825
1 -1 0 0.0777

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 0.0001 1.0000 -0.0170 0.0975 -0.0092
-0.0000 -0.0001 -1.0000 0.0170 -0.0975 0.0092
0.0000 1.0000 -0.0000 -0.0281 0.0020 0.0734
-0.0000 -1.0000 0.0000 0.0281 -0.0020 -0.0734
-1.0000 1.0001 -0.0000 0.1137 -0.0008 0.1278
-1.0000 0.0000 -0.0000 0.1418 -0.0028 0.0544
1.0000 1.0000 0.0000 -0.1699 0.0049 0.0190
1.0000 -1.0001 0.0000 -0.1137 0.0008 -0.1278

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30802
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.778
_diffrn_reflns_theta_min         3.636
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  39.00   1.00   11.00    --  -38.50  19.00-120.00  111
  2  ω   -110.00 -18.00   1.00   11.00    --  -38.50 -38.00  60.00   92
  3  ω     18.00 111.00   1.00   11.00    --   42.70  57.00   0.00   93
  4  ω     27.00  97.00   1.00   11.00    --   42.70-125.00 -60.00   70
  5  ω     85.00 178.00   1.00   30.00    --  111.00  61.00  60.00   93
  6  ω     32.00 151.00   1.00   30.00    --  111.00 -15.00 150.00  119
  7  ω     97.00 178.00   1.00   30.00    --  111.00 125.00-150.00   81
  8  ω     31.00 107.00   1.00   30.00    --  111.00 -94.00-150.00   76
  9  ω     41.00 113.00   1.00   30.00    --  111.00-125.00-150.00   72
 10  ω     31.00 107.00   1.00   30.00    --  111.00 -94.00-120.00   76
 11  ω     41.00 133.00   1.00   30.00    --  111.00 -45.00 -90.00   92
 12  ω     38.00 132.00   1.00   30.00    --  111.00 -30.00  60.00   94
 13  ω    -59.00  33.00   1.00   11.00    --  -38.50  38.00 120.00   92
 14  ω     18.00 111.00   1.00   11.00    --   42.70  57.00-120.00   93
 15  ω     18.00 111.00   1.00   11.00    --   42.70  57.00-180.00   93
 16  ω     89.00 132.00   1.00   30.00    --  111.00  45.00   0.00   43
 17  ω     71.00 178.00   1.00   30.00    --  111.00  15.00 -60.00  107
 18  ω     71.00 178.00   1.00   30.00    --  111.00  15.00-150.00  107
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1418175000
_diffrn_orient_matrix_UB_12      -0.0280964000
_diffrn_orient_matrix_UB_13      -0.0170126000
_diffrn_orient_matrix_UB_21      0.0028397000
_diffrn_orient_matrix_UB_22      0.0020456000
_diffrn_orient_matrix_UB_23      0.0975324000
_diffrn_orient_matrix_UB_31      -0.0544074000
_diffrn_orient_matrix_UB_32      0.0733841000
_diffrn_orient_matrix_UB_33      -0.0091546000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5057
_reflns_number_total             6535
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.00034(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         6535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²+0.7857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1048
_refine_special_details          
'All hydrogen atoms were refined isotropically.'
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.18046(12) 0.11300(7) 0.64149(7) 0.0306(3) Uani 1 1 d . . . . .
N2 N -0.15379(12) 0.19619(6) 0.63540(7) 0.0272(3) Uani 1 1 d . . . . .
C1 C 0.20593(15) 0.06294(8) 0.95523(8) 0.0289(3) Uani 1 1 d . . . . .
C2 C 0.09033(15) 0.07791(7) 0.98846(8) 0.0276(3) Uani 1 1 d . . . . .
C3 C -0.03146(15) 0.09309(7) 0.93503(8) 0.0277(3) Uani 1 1 d . . . . .
H3 H -0.0378(16) 0.0940(8) 0.8714(10) 0.030(4) Uiso 1 1 d . . . . .
C4 C -0.14298(15) 0.10645(8) 0.96824(8) 0.0283(3) Uani 1 1 d . . . . .
C5 C -0.26792(15) 0.12534(8) 0.91377(9) 0.0302(3) Uani 1 1 d . . . . .
C6 C -0.37481(16) 0.13736(8) 0.95023(10) 0.0341(3) Uani 1 1 d . . . . .
H6 H -0.4610(16) 0.1493(8) 0.9150(10) 0.029(4) Uiso 1 1 d . . . . .
C7 C -0.36340(17) 0.13322(9) 1.04105(10) 0.0385(4) Uani 1 1 d . . . . .
H7 H -0.4458(19) 0.1425(10) 1.0636(12) 0.049(5) Uiso 1 1 d . . . . .
C8 C -0.24675(17) 0.11793(8) 1.09433(9) 0.0356(3) Uani 1 1 d . . . . .
H8 H -0.2375(17) 0.1193(9) 1.1572(11) 0.037(4) Uiso 1 1 d . . . . .
C9 C -0.13275(16) 0.10400(8) 1.05993(8) 0.0315(3) Uani 1 1 d . . . . .
C10 C -0.01138(16) 0.08857(8) 1.11323(8) 0.0327(3) Uani 1 1 d . . . . .
H10 H -0.0052(16) 0.0856(9) 1.1752(11) 0.036(4) Uiso 1 1 d . . . . .
C11 C 0.10051(15) 0.07602(8) 1.08052(8) 0.0303(3) Uani 1 1 d . . . . .
C12 C 0.22512(17) 0.06061(9) 1.13504(9) 0.0358(4) Uani 1 1 d . . . . .
H12 H 0.2305(17) 0.0586(9) 1.1971(12) 0.041(5) Uiso 1 1 d . . . . .
C13 C 0.33321(17) 0.04842(9) 1.10193(9) 0.0381(4) Uani 1 1 d . . . . .
H13 H 0.4160(17) 0.0382(9) 1.1441(11) 0.033(4) Uiso 1 1 d . . . . .
C14 C 0.32365(16) 0.04946(9) 1.01113(9) 0.0344(3) Uani 1 1 d . . . . .
H14 H 0.4053(17) 0.0388(9) 0.9880(11) 0.036(4) Uiso 1 1 d . . . . .
C15 C 0.19721(14) 0.05893(8) 0.86352(9) 0.0292(3) Uani 1 1 d . . . . .
C16 C 0.18843(14) 0.05171(8) 0.78715(9) 0.0292(3) Uani 1 1 d . . . . .
C17 C 0.29407(16) -0.01201(9) 0.66854(9) 0.0353(3) Uani 1 1 d . . . . .
H17A H 0.3166(18) -0.0032(9) 0.6098(12) 0.045(5) Uiso 1 1 d . . . . .
H17B H 0.3822(18) -0.0064(9) 0.7122(12) 0.042(5) Uiso 1 1 d . . . . .
C18 C 0.23456(15) -0.08242(9) 0.66781(8) 0.0329(3) Uani 1 1 d . . . . .
C19 C 0.29943(17) -0.14516(9) 0.67559(9) 0.0373(4) Uani 1 1 d . . . . .
H19 H 0.3937(19) -0.1459(9) 0.6816(11) 0.040(5) Uiso 1 1 d . . . . .
C20 C 0.22722(19) -0.20473(9) 0.67572(9) 0.0424(4) Uani 1 1 d . . . . .
H20 H 0.2715(18) -0.2487(10) 0.6777(12) 0.045(5) Uiso 1 1 d . . . . .
C21 C 0.09160(19) -0.20258(9) 0.66959(9) 0.0410(4) Uani 1 1 d . . . . .
H21 H 0.0431(18) -0.2436(10) 0.6701(12) 0.045(5) Uiso 1 1 d . . . . .
C22 C 0.02688(16) -0.14060(8) 0.66021(8) 0.0338(3) Uani 1 1 d . . . . .
H22 H -0.0688(18) -0.1383(9) 0.6545(11) 0.036(5) Uiso 1 1 d . . . . .
C23 C 0.09737(15) -0.08033(8) 0.65848(8) 0.0306(3) Uani 1 1 d . . . . .
C24 C 0.04320(15) -0.00862(8) 0.64887(8) 0.0303(3) Uani 1 1 d . . . . .
H24A H -0.0339(17) -0.0022(9) 0.6785(11) 0.034(4) Uiso 1 1 d . . . . .
H24B H 0.0071(16) 0.0019(8) 0.5861(11) 0.034(4) Uiso 1 1 d . . . . .
C25 C 0.31633(16) 0.14161(10) 0.67117(10) 0.0375(4) Uani 1 1 d . . . . .
H25A H 0.3171(19) 0.1914(10) 0.6489(12) 0.048(5) Uiso 1 1 d . . . . .
H25B H 0.3790(19) 0.1112(10) 0.6490(12) 0.046(5) Uiso 1 1 d . . . . .
H25C H 0.3380(18) 0.1390(9) 0.7357(12) 0.043(5) Uiso 1 1 d . . . . .
C26 C 0.15350(17) 0.10972(10) 0.54504(9) 0.0369(4) Uani 1 1 d . . . . .
H26A H 0.0586(18) 0.0970(9) 0.5220(11) 0.038(5) Uiso 1 1 d . . . . .
H26B H 0.214(2) 0.0753(11) 0.5276(13) 0.053(6) Uiso 1 1 d . . . . .
H26C H 0.1684(19) 0.1579(10) 0.5224(12) 0.049(5) Uiso 1 1 d . . . . .
C27 C 0.08913(15) 0.16458(8) 0.66742(9) 0.0304(3) Uani 1 1 d . . . . .
H27A H 0.0971(16) 0.2081(9) 0.6330(10) 0.031(4) Uiso 1 1 d . . . . .
H27B H 0.1249(16) 0.1741(9) 0.7291(11) 0.034(4) Uiso 1 1 d . . . . .
C28 C -0.05308(14) 0.14029(8) 0.65506(8) 0.0282(3) Uani 1 1 d . . . . .
H28A H -0.0748(16) 0.1072(9) 0.6050(11) 0.034(4) Uiso 1 1 d . . . . .
H28B H -0.0672(16) 0.1172(8) 0.7084(11) 0.031(4) Uiso 1 1 d . . . . .
C29 C -0.27730(14) 0.13557(8) 0.82256(9) 0.0297(3) Uani 1 1 d . . . . .
C30 C -0.28280(14) 0.14889(8) 0.74763(9) 0.0282(3) Uani 1 1 d . . . . .
C31 C -0.41535(15) 0.22148(8) 0.61175(9) 0.0309(3) Uani 1 1 d . . . . .
H31A H -0.4724(17) 0.2283(9) 0.6559(11) 0.037(5) Uiso 1 1 d . . . . .
H31B H -0.3845(18) 0.2702(10) 0.6009(11) 0.043(5) Uiso 1 1 d . . . . .
C32 C -0.49528(14) 0.18960(8) 0.53052(8) 0.0300(3) Uani 1 1 d . . . . .
C33 C -0.59687(16) 0.21991(9) 0.47107(10) 0.0376(4) Uani 1 1 d . . . . .
H33 H -0.6219(17) 0.2678(10) 0.4803(11) 0.038(5) Uiso 1 1 d . . . . .
C34 C -0.66346(17) 0.18347(10) 0.40032(10) 0.0410(4) Uani 1 1 d . . . . .
H34 H -0.7358(19) 0.2065(10) 0.3612(13) 0.051(5) Uiso 1 1 d . . . . .
C35 C -0.63019(16) 0.11617(11) 0.38918(9) 0.0407(4) Uani 1 1 d . . . . .
H35 H -0.6780(19) 0.0894(10) 0.3416(13) 0.051(5) Uiso 1 1 d . . . . .
C36 C -0.52809(15) 0.08540(9) 0.44776(9) 0.0346(3) Uani 1 1 d . . . . .
H36 H -0.5022(18) 0.0363(10) 0.4408(12) 0.042(5) Uiso 1 1 d . . . . .
C37 C -0.45891(14) 0.12247(8) 0.51802(8) 0.0287(3) Uani 1 1 d . . . . .
C38 C -0.34388(15) 0.09827(8) 0.58632(9) 0.0313(3) Uani 1 1 d . . . . .
H38A H -0.2695(18) 0.0778(9) 0.5599(11) 0.040(5) Uiso 1 1 d . . . . .
H38B H -0.3721(19) 0.0606(10) 0.6220(13) 0.051(5) Uiso 1 1 d . . . . .
C39 C -0.16400(17) 0.21967(9) 0.54441(9) 0.0353(4) Uani 1 1 d . . . . .
H39A H -0.1968(18) 0.1814(10) 0.5062(12) 0.043(5) Uiso 1 1 d . . . . .
H39B H -0.0762(18) 0.2330(9) 0.5351(11) 0.040(5) Uiso 1 1 d . . . . .
H39C H -0.2260(18) 0.2611(10) 0.5334(11) 0.041(5) Uiso 1 1 d . . . . .
C40 C -0.11448(16) 0.25522(8) 0.69495(9) 0.0322(3) Uani 1 1 d . . . . .
H40A H -0.190(2) 0.2891(10) 0.6852(12) 0.050(5) Uiso 1 1 d . . . . .
H40B H -0.0345(18) 0.2786(9) 0.6807(11) 0.039(5) Uiso 1 1 d . . . . .
H40C H -0.0994(16) 0.2375(9) 0.7544(11) 0.035(4) Uiso 1 1 d . . . . .
B1 B 0.17547(16) 0.03710(9) 0.68707(9) 0.0297(3) Uani 1 1 d . . . . .
B2 B -0.29975(16) 0.16566(9) 0.64793(9) 0.0273(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C25 1.4974(19) . ?
N1 C26 1.4966(16) . ?
N1 C27 1.501(2) . ?
N1 B1 1.659(2) . ?
N2 C28 1.5002(19) . ?
N2 C39 1.4966(16) . ?
N2 C40 1.4943(18) . ?
N2 B2 1.678(2) . ?
C1 C2 1.438(2) . ?
C1 C14 1.374(2) . ?
C1 C15 1.4399(18) . ?
C2 C3 1.396(2) . ?
C2 C11 1.4414(17) . ?
C3 H3 0.998(16) . ?
C3 C4 1.393(2) . ?
C4 C5 1.446(2) . ?
C4 C9 1.4359(17) . ?
C5 C6 1.375(2) . ?
C5 C29 1.4429(18) . ?
C6 H6 0.977(17) . ?
C6 C7 1.422(2) . ?
C7 H7 1.011(19) . ?
C7 C8 1.355(2) . ?
C8 H8 0.981(17) . ?
C8 C9 1.429(2) . ?
C9 C10 1.393(2) . ?
C10 H10 0.973(17) . ?
C10 C11 1.390(2) . ?
C11 C12 1.427(2) . ?
C12 H12 0.975(18) . ?
C12 C13 1.356(2) . ?
C13 H13 0.991(17) . ?
C13 C14 1.4222(19) . ?
C14 H14 1.013(18) . ?
C15 C16 1.2033(19) . ?
C16 B1 1.5900(19) . ?
C17 H17A 1.022(19) . ?
C17 H17B 1.029(18) . ?
C17 C18 1.511(2) . ?
C17 B1 1.637(2) . ?
C18 C19 1.394(2) . ?
C18 C23 1.400(2) . ?
C19 H19 0.963(18) . ?
C19 C20 1.387(3) . ?
C20 H20 0.974(19) . ?
C20 C21 1.390(3) . ?
C21 H21 0.949(19) . ?
C21 C22 1.380(2) . ?
C22 H22 0.979(18) . ?
C22 C23 1.392(2) . ?
C23 C24 1.509(2) . ?
C24 H24A 1.017(17) . ?
C24 H24B 1.007(17) . ?
C24 B1 1.643(2) . ?
C25 H25A 1.04(2) . ?
C25 H25B 1.00(2) . ?
C25 H25C 1.001(19) . ?
C26 H26A 1.006(18) . ?
C26 H26B 1.00(2) . ?
C26 H26C 1.03(2) . ?
C27 H27A 1.025(17) . ?
C27 H27B 0.987(17) . ?
C27 C28 1.523(2) . ?
C28 H28A 1.014(17) . ?
C28 H28B 0.998(17) . ?
C29 C30 1.2059(19) . ?
C30 B2 1.5875(19) . ?
C31 H31A 1.017(17) . ?
C31 H31B 1.033(19) . ?
C31 C32 1.5116(19) . ?
C31 B2 1.635(2) . ?
C32 C33 1.390(2) . ?
C32 C37 1.394(2) . ?
C33 H33 0.993(19) . ?
C33 C34 1.385(2) . ?
C34 H34 0.98(2) . ?
C34 C35 1.384(3) . ?
C35 H35 0.97(2) . ?
C35 C36 1.390(2) . ?
C36 H36 1.012(19) . ?
C36 C37 1.395(2) . ?
C37 C38 1.508(2) . ?
C38 H38A 1.034(18) . ?
C38 H38B 1.01(2) . ?
C38 B2 1.649(2) . ?
C39 H39A 0.98(2) . ?
C39 H39B 0.988(19) . ?
C39 H39C 1.027(19) . ?
C40 H40A 1.01(2) . ?
C40 H40B 1.014(19) . ?
C40 H40C 0.986(17) . ?

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
C25 N1 C27 105.57(12) . . ?
C25 N1 B1 108.22(12) . . ?
C26 N1 C25 107.31(11) . . ?
C26 N1 C27 108.44(12) . . ?
C26 N1 B1 112.96(12) . . ?
C27 N1 B1 113.88(11) . . ?
C28 N2 B2 108.73(11) . . ?
C39 N2 C28 109.21(11) . . ?
C39 N2 B2 109.98(11) . . ?
C40 N2 C28 110.42(11) . . ?
C40 N2 C39 108.99(12) . . ?
C40 N2 B2 109.49(11) . . ?
C2 C1 C15 120.12(12) . . ?
C14 C1 C2 119.93(12) . . ?
C14 C1 C15 119.89(14) . . ?
C1 C2 C11 118.51(13) . . ?
C3 C2 C1 122.59(12) . . ?
C3 C2 C11 118.89(13) . . ?
C2 C3 H3 118.4(9) . . ?
C4 C3 C2 121.86(12) . . ?
C4 C3 H3 119.7(9) . . ?
C3 C4 C5 122.25(12) . . ?
C3 C4 C9 119.12(13) . . ?
C9 C4 C5 118.59(13) . . ?
C6 C5 C4 119.58(13) . . ?
C6 C5 C29 120.53(14) . . ?
C29 C5 C4 119.77(13) . . ?
C5 C6 H6 121.5(9) . . ?
C5 C6 C7 120.93(15) . . ?
C7 C6 H6 117.6(9) . . ?
C6 C7 H7 116.9(11) . . ?
C8 C7 C6 121.08(15) . . ?
C8 C7 H7 122.0(11) . . ?
C7 C8 H8 120.7(10) . . ?
C7 C8 C9 120.41(13) . . ?
C9 C8 H8 118.8(10) . . ?
C8 C9 C4 119.33(14) . . ?
C10 C9 C4 119.04(13) . . ?
C10 C9 C8 121.63(12) . . ?
C9 C10 H10 118.9(10) . . ?
C11 C10 C9 122.07(12) . . ?
C11 C10 H10 119.0(10) . . ?
C10 C11 C2 119.02(14) . . ?
C10 C11 C12 122.16(12) . . ?
C12 C11 C2 118.81(14) . . ?
C11 C12 H12 118.1(11) . . ?
C13 C12 C11 121.33(13) . . ?
C13 C12 H12 120.5(11) . . ?
C12 C13 H13 116.3(10) . . ?
C12 C13 C14 120.19(15) . . ?
C14 C13 H13 123.5(10) . . ?
C1 C14 C13 121.19(15) . . ?
C1 C14 H14 120.2(9) . . ?
C13 C14 H14 118.6(10) . . ?
C16 C15 C1 176.30(17) . . ?
C15 C16 B1 176.33(16) . . ?
H17A C17 H17B 104.6(14) . . ?
C18 C17 H17A 108.6(11) . . ?
C18 C17 H17B 114.0(10) . . ?
C18 C17 B1 102.53(12) . . ?
B1 C17 H17A 112.9(10) . . ?
B1 C17 H17B 114.3(10) . . ?
C19 C18 C17 128.01(15) . . ?
C19 C18 C23 119.74(16) . . ?
C23 C18 C17 112.25(14) . . ?
C18 C19 H19 118.9(11) . . ?
C20 C19 C18 119.43(16) . . ?
C20 C19 H19 121.6(11) . . ?
C19 C20 H20 119.6(11) . . ?
C19 C20 C21 120.88(17) . . ?
C21 C20 H20 119.5(11) . . ?
C20 C21 H21 120.3(12) . . ?
C22 C21 C20 119.74(17) . . ?
C22 C21 H21 120.0(12) . . ?
C21 C22 H22 120.8(10) . . ?
C21 C22 C23 120.20(16) . . ?
C23 C22 H22 119.0(10) . . ?
C18 C23 C24 112.74(14) . . ?
C22 C23 C18 119.95(15) . . ?
C22 C23 C24 127.30(14) . . ?
C23 C24 H24A 112.4(10) . . ?
C23 C24 H24B 110.0(10) . . ?
C23 C24 B1 101.91(12) . . ?
H24A C24 H24B 105.4(13) . . ?
B1 C24 H24A 116.0(10) . . ?
B1 C24 H24B 111.1(10) . . ?
N1 C25 H25A 108.6(11) . . ?
N1 C25 H25B 107.8(11) . . ?
N1 C25 H25C 107.2(10) . . ?
H25A C25 H25B 112.8(15) . . ?
H25A C25 H25C 112.3(15) . . ?
H25B C25 H25C 107.9(15) . . ?
N1 C26 H26A 109.8(10) . . ?
N1 C26 H26B 108.6(11) . . ?
N1 C26 H26C 107.9(11) . . ?
H26A C26 H26B 111.0(15) . . ?
H26A C26 H26C 107.9(15) . . ?
H26B C26 H26C 111.6(16) . . ?
N1 C27 H27A 106.8(9) . . ?
N1 C27 H27B 105.8(10) . . ?
N1 C27 C28 113.86(12) . . ?
H27A C27 H27B 108.3(13) . . ?
C28 C27 H27A 112.1(9) . . ?
C28 C27 H27B 109.7(10) . . ?
N2 C28 C27 114.30(12) . . ?
N2 C28 H28A 106.0(10) . . ?
N2 C28 H28B 106.7(9) . . ?
C27 C28 H28A 110.5(9) . . ?
C27 C28 H28B 110.1(9) . . ?
H28A C28 H28B 109.0(13) . . ?
C30 C29 C5 175.36(16) . . ?
C29 C30 B2 176.40(15) . . ?
H31A C31 H31B 103.9(14) . . ?
C32 C31 H31A 110.3(10) . . ?
C32 C31 H31B 112.0(10) . . ?
C32 C31 B2 104.60(12) . . ?
B2 C31 H31A 109.7(10) . . ?
B2 C31 H31B 116.5(10) . . ?
C33 C32 C31 127.02(15) . . ?
C33 C32 C37 119.73(14) . . ?
C37 C32 C31 113.26(13) . . ?
C32 C33 H33 119.2(10) . . ?
C34 C33 C32 120.39(17) . . ?
C34 C33 H33 120.4(10) . . ?
C33 C34 H34 117.4(12) . . ?
C35 C34 C33 119.98(15) . . ?
C35 C34 H34 122.6(12) . . ?
C34 C35 H35 121.1(12) . . ?
C34 C35 C36 120.22(15) . . ?
C36 C35 H35 118.7(12) . . ?
C35 C36 H36 121.5(10) . . ?
C35 C36 C37 119.90(16) . . ?
C37 C36 H36 118.6(10) . . ?
C32 C37 C36 119.73(14) . . ?
C32 C37 C38 113.04(12) . . ?
C36 C37 C38 127.23(15) . . ?
C37 C38 H38A 112.1(10) . . ?
C37 C38 H38B 110.6(11) . . ?
C37 C38 B2 104.60(12) . . ?
H38A C38 H38B 105.8(15) . . ?
B2 C38 H38A 114.4(10) . . ?
B2 C38 H38B 109.3(11) . . ?
N2 C39 H39A 107.8(11) . . ?
N2 C39 H39B 110.2(10) . . ?
N2 C39 H39C 108.7(10) . . ?
H39A C39 H39B 108.7(15) . . ?
H39A C39 H39C 112.1(14) . . ?
H39B C39 H39C 109.3(14) . . ?
N2 C40 H40A 108.1(11) . . ?
N2 C40 H40B 109.7(10) . . ?
N2 C40 H40C 107.4(10) . . ?
H40A C40 H40B 108.2(15) . . ?
H40A C40 H40C 109.7(14) . . ?
H40B C40 H40C 113.6(13) . . ?
C16 B1 N1 105.62(12) . . ?
C16 B1 C17 112.14(12) . . ?
C16 B1 C24 110.73(12) . . ?
C17 B1 N1 110.80(11) . . ?
C17 B1 C24 102.36(13) . . ?
C24 B1 N1 115.38(12) . . ?
C30 B2 N2 106.19(11) . . ?
C30 B2 C31 113.99(12) . . ?
C30 B2 C38 112.49(12) . . ?
C31 B2 N2 109.46(12) . . ?
C31 B2 C38 103.69(11) . . ?
C38 B2 N2 111.09(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C27 C28 N2 -149.81(11) . . . . ?
C1 C2 C3 C4 179.00(14) . . . . ?
C1 C2 C11 C10 -178.27(14) . . . . ?
C1 C2 C11 C12 1.1(2) . . . . ?
C2 C1 C14 C13 1.5(2) . . . . ?
C2 C3 C4 C5 177.04(14) . . . . ?
C2 C3 C4 C9 -0.5(2) . . . . ?
C2 C11 C12 C13 0.6(2) . . . . ?
C3 C2 C11 C10 0.7(2) . . . . ?
C3 C2 C11 C12 -179.89(14) . . . . ?
C3 C4 C5 C6 179.47(15) . . . . ?
C3 C4 C5 C29 -4.4(2) . . . . ?
C3 C4 C9 C8 179.75(14) . . . . ?
C3 C4 C9 C10 0.2(2) . . . . ?
C4 C5 C6 C7 1.6(2) . . . . ?
C4 C9 C10 C11 0.6(2) . . . . ?
C5 C4 C9 C8 2.1(2) . . . . ?
C5 C4 C9 C10 -177.41(14) . . . . ?
C5 C6 C7 C8 0.6(3) . . . . ?
C6 C7 C8 C9 -1.5(3) . . . . ?
C7 C8 C9 C4 0.1(2) . . . . ?
C7 C8 C9 C10 179.59(16) . . . . ?
C8 C9 C10 C11 -178.95(15) . . . . ?
C9 C4 C5 C6 -3.0(2) . . . . ?
C9 C4 C5 C29 173.17(14) . . . . ?
C9 C10 C11 C2 -1.0(2) . . . . ?
C9 C10 C11 C12 179.61(15) . . . . ?
C10 C11 C12 C13 179.91(16) . . . . ?
C11 C2 C3 C4 0.0(2) . . . . ?
C11 C12 C13 C14 -1.2(3) . . . . ?
C12 C13 C14 C1 0.2(3) . . . . ?
C14 C1 C2 C3 178.93(15) . . . . ?
C14 C1 C2 C11 -2.1(2) . . . . ?
C15 C1 C2 C3 -4.0(2) . . . . ?
C15 C1 C2 C11 175.01(14) . . . . ?
C15 C1 C14 C13 -175.64(15) . . . . ?
C17 C18 C19 C20 178.27(13) . . . . ?
C17 C18 C23 C22 -177.26(11) . . . . ?
C17 C18 C23 C24 1.70(15) . . . . ?
C18 C17 B1 N1 -149.80(11) . . . . ?
C18 C17 B1 C16 92.45(14) . . . . ?
C18 C17 B1 C24 -26.25(13) . . . . ?
C18 C19 C20 C21 -1.0(2) . . . . ?
C18 C23 C24 B1 -18.93(14) . . . . ?
C19 C18 C23 C22 2.38(19) . . . . ?
C19 C18 C23 C24 -178.66(11) . . . . ?
C19 C20 C21 C22 2.3(2) . . . . ?
C20 C21 C22 C23 -1.2(2) . . . . ?
C21 C22 C23 C18 -1.13(19) . . . . ?
C21 C22 C23 C24 -179.93(13) . . . . ?
C22 C23 C24 B1 159.94(13) . . . . ?
C23 C18 C19 C20 -1.30(19) . . . . ?
C23 C24 B1 N1 147.43(11) . . . . ?
C23 C24 B1 C16 -92.68(14) . . . . ?
C23 C24 B1 C17 27.01(13) . . . . ?
C25 N1 C27 C28 -171.30(12) . . . . ?
C25 N1 B1 C16 68.12(14) . . . . ?
C25 N1 B1 C17 -53.53(14) . . . . ?
C25 N1 B1 C24 -169.23(12) . . . . ?
C26 N1 C27 C28 73.96(15) . . . . ?
C26 N1 B1 C16 -173.22(12) . . . . ?
C26 N1 B1 C17 65.13(15) . . . . ?
C26 N1 B1 C24 -50.57(16) . . . . ?
C27 N1 B1 C16 -48.93(15) . . . . ?
C27 N1 B1 C17 -170.58(11) . . . . ?
C27 N1 B1 C24 73.72(14) . . . . ?
C28 N2 B2 C30 65.77(13) . . . . ?
C28 N2 B2 C31 -170.75(10) . . . . ?
C28 N2 B2 C38 -56.84(13) . . . . ?
C29 C5 C6 C7 -174.45(15) . . . . ?
C31 C32 C33 C34 -178.45(15) . . . . ?
C31 C32 C37 C36 177.09(13) . . . . ?
C31 C32 C37 C38 -2.70(17) . . . . ?
C32 C31 B2 N2 109.77(12) . . . . ?
C32 C31 B2 C30 -131.49(13) . . . . ?
C32 C31 B2 C38 -8.84(15) . . . . ?
C32 C33 C34 C35 0.9(2) . . . . ?
C32 C37 C38 B2 -3.41(16) . . . . ?
C33 C32 C37 C36 -2.5(2) . . . . ?
C33 C32 C37 C38 177.75(14) . . . . ?
C33 C34 C35 C36 -1.4(2) . . . . ?
C34 C35 C36 C37 0.0(2) . . . . ?
C35 C36 C37 C32 2.0(2) . . . . ?
C35 C36 C37 C38 -178.29(14) . . . . ?
C36 C37 C38 B2 176.81(14) . . . . ?
C37 C32 C33 C34 1.0(2) . . . . ?
C37 C38 B2 N2 -110.00(13) . . . . ?
C37 C38 B2 C30 131.11(13) . . . . ?
C37 C38 B2 C31 7.48(15) . . . . ?
C39 N2 C28 C27 73.94(14) . . . . ?
C39 N2 B2 C30 -174.69(12) . . . . ?
C39 N2 B2 C31 -51.21(15) . . . . ?
C39 N2 B2 C38 62.70(15) . . . . ?
C40 N2 C28 C27 -45.90(14) . . . . ?
C40 N2 B2 C30 -54.95(15) . . . . ?
C40 N2 B2 C31 68.53(14) . . . . ?
C40 N2 B2 C38 -177.56(12) . . . . ?
B1 N1 C27 C28 -52.72(15) . . . . ?
B1 C17 C18 C19 -163.11(13) . . . . ?
B1 C17 C18 C23 16.49(14) . . . . ?
B2 N2 C28 C27 -166.04(10) . . . . ?
B2 C31 C32 C33 -172.95(14) . . . . ?
B2 C31 C32 C37 7.54(16) . . . . ?

_olex2_date_sample_data_collection 2021-01-12
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.322
_oxdiff_exptl_absorpt_empirical_full_min 0.846
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2337398'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-03-04 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;

# was louis14

_audit_creation_date             2024-02-19
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.01.24 svn.r2f8d729c for OlexSys, GUI svn.r6923)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H22 B N'
_chemical_formula_sum            'C14 H22 B N'
_chemical_formula_weight         215.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C14 H22 B N'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, 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                   14.22709(18)
_cell_length_b                   15.98244(15)
_cell_length_c                   23.7578(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.0828(11)
_cell_angle_gamma                90
_cell_volume                     5318.70(10)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    27229
_cell_measurement_temperature    99.94(15)
_cell_measurement_theta_max      76.4390
_cell_measurement_theta_min      3.3330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1888
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -5 -1 0.0610
3 5 3 0.0939
-5 3 -1 0.0865
-1 -1 5 0.0345
1 1 -5 0.0345

_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.069
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0010 -4.9998 -1.0002 -0.0602 -0.4218 0.3137
3.0029 5.0033 3.0005 0.0579 0.5799 0.2525
-5.0035 2.9972 -1.0001 0.0424 0.1308 -0.6200
-1.0005 -0.9983 4.9997 -0.3411 0.0242 0.0129
1.0005 0.9983 -4.9997 0.3411 -0.0242 -0.0129

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            48401
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.579
_diffrn_reflns_theta_min         3.349
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.94(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  29.00   1.00    1.00    --  -38.50  57.00 120.00   50
  2  ω    -85.00 -10.00   1.00    1.00    --  -38.50 125.00 -90.00   75
  3  ω    -64.00  27.00   1.00    1.00    --  -38.50  57.00-120.00   91
  4  ω    -19.00  73.00   1.00    1.00    --   42.70 -77.00  60.00   92
  5  ω     57.00  95.00   1.00    1.00    --   42.70  70.00   4.69   38
  6  ω     62.00 111.00   1.00    1.00    --   42.70  57.00 -30.00   49
  7  ω     18.00  48.00   1.00    1.00    --   42.70  57.00  90.00   30
  8  ω     11.00  36.00   1.00    1.00    --   42.70  82.00  43.92   25
  9  ω     11.00  36.00   1.00    1.00    --   42.70  81.00 151.02   25
 10  ω     18.00  55.00   1.00    1.00    --   42.70  57.00 -30.00   37
 11  ω     59.00 111.00   1.00    1.00    --   42.70  57.00-120.00   52
 12  ω     22.00  49.00   1.00    1.00    --   42.70  38.00 150.00   27
 13  ω     52.00 105.00   1.00    1.00    --   42.70  38.00 150.00   53
 14  ω     14.00  46.00   1.00    1.00    --   42.70  70.00   4.69   32
 15  ω     29.00 104.00   1.00    1.00    --   42.70  38.00-150.00   75
 16  ω     24.00  57.00   1.00    1.00    --   42.70  57.00-120.00   33
 17  ω     12.00  41.00   1.00    1.00    --   42.70  78.00-156.17   29
 18  ω     12.00  37.00   1.00    1.00    --   42.70  78.00 112.62   25
 19  ω     12.00  38.00   1.00    1.00    --   42.70  79.00 -78.73   26
 20  ω     51.00 111.00   1.00    1.00    --   42.70  57.00  90.00   60
 21  ω    143.00 178.00   1.00    1.50    --  111.00  61.00 113.92   35
 22  ω     87.00 114.00   1.00    1.50    --  111.00  61.00 113.92   27
 23  ω     84.00 148.00   1.00    1.50    --  111.00  67.00   8.02   64
 24  ω     42.00 113.00   1.00    1.50    --  111.00-125.00  60.00   71
 25  ω     77.00 104.00   1.00    1.50    --  111.00 -94.00 -60.00   27
 26  ω     82.00 178.00   1.00    1.50    --  111.00  71.00 -90.31   96
 27  ω     80.00 107.00   1.00    1.50    --  111.00 -94.00-120.00   27
 28  ω     85.00 128.00   1.00    1.50    --  111.00  61.00 -90.00   43
 29  ω    135.00 174.00   1.00    1.50    --  111.00  61.00 -60.00   39
 30  ω     85.00 111.00   1.00    1.50    --  111.00  61.00   0.00   26
 31  ω    130.00 169.00   1.00    1.50    --  111.00  61.00-120.00   39
 32  ω     82.00 152.00   1.00    1.50    --  111.00  71.00  15.77   70
 33  ω     83.00 168.00   1.00    1.50    --  111.00  69.00 160.42   85
 34  ω     84.00 114.00   1.00    1.50    --  111.00  65.00-145.23   30
 35  ω     83.00 111.00   1.00    1.50    --  111.00-125.00-150.00   28
 36  ω     82.00 109.00   1.00    1.50    --  111.00  74.00 167.12   27
 37  ω    115.00 176.00   1.00    1.50    --  111.00  66.00  99.08   61
 38  ω     83.00 177.00   1.00    1.50    --  111.00  70.00-159.93   94
 39  ω     87.00 113.00   1.00    1.50    --  111.00  50.00  -3.44   26
 40  ω     85.00 127.00   1.00    1.50    --  111.00  61.00-104.76   42
 41  ω     84.00 111.00   1.00    1.50    --  111.00  66.00  99.08   27
 42  ω     85.00 112.00   1.00    1.50    --  111.00  61.00  60.00   27
 43  ω     85.00 111.00   1.00    1.50    --  111.00  61.00  90.00   26
 44  ω     44.00 134.00   1.00    1.50    --  111.00 -61.00-120.00   90
 45  ω     89.00 130.00   1.00    1.50    --  111.00  45.00 -30.00   41
 46  ω     85.00 112.00   1.00    1.50    --  111.00  61.00-120.00   27
 47  ω     84.00 117.00   1.00    1.50    --  111.00  64.00 122.77   33
 48  ω    121.00 178.00   1.00    1.50    --  111.00  68.00 -34.75   57
 49  ω    113.00 178.00   1.00    1.50    --  111.00  72.00  63.48   65
 50  ω     82.00 108.00   1.00    1.50    --  111.00  72.00  63.48   26
 51  ω     85.00 112.00   1.00    1.50    --  111.00  61.00 150.00   27
 52  ω    153.00 178.00   1.00    1.50    --  111.00  61.00 150.00   25
 53  ω     84.00 109.00   1.00    1.50    --  111.00  68.00 -34.75   25
 54  ω     31.00  59.00   1.00    1.50    --  111.00 -94.00-120.00   28
 55  ω     87.00 125.00   1.00    1.50    --  111.00  53.00-157.30   38
 56  ω     89.00 127.00   1.00    1.50    --  111.00  45.00 150.00   38
 57  ω     66.00 110.00   1.00    1.50    --  111.00-125.00 -90.00   44
 58  ω     85.00 125.00   1.00    1.50    --  111.00  61.00 -60.00   40
 59  ω     83.00 110.00   1.00    1.50    --  111.00  68.00-138.22   27
 60  ω     43.00 136.00   1.00    1.50    --  111.00 -61.00  60.00   93
 61  ω     35.00 107.00   1.00    1.50    --  111.00 -94.00  60.00   72
 62  ω     84.00 111.00   1.00    1.50    --  111.00  65.00 142.48   27
 63  ω     83.00 176.00   1.00    1.50    --  111.00  67.00  33.36   93
 64  ω     82.00 109.00   1.00    1.50    --  111.00  72.00-110.53   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0224121000
_diffrn_orient_matrix_UB_12      0.0324602000
_diffrn_orient_matrix_UB_13      -0.0572663000
_diffrn_orient_matrix_UB_21      0.0209422000
_diffrn_orient_matrix_UB_22      0.0874463000
_diffrn_orient_matrix_UB_23      0.0265014000
_diffrn_orient_matrix_UB_31      0.1056248000
_diffrn_orient_matrix_UB_32      -0.0242414000
_diffrn_orient_matrix_UB_33      0.0188758000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5031
_reflns_number_total             5551
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         5551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+2.8731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0942
_refine_special_details          'Hydrogens were refined isotropically.'
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.50851(6) 0.25250(5) 0.04752(3) 0.01886(17) Uani 1 1 d . . . . .
N2 N 0.52421(5) 0.37651(5) 0.29501(3) 0.01864(16) Uani 1 1 d . . . . .
C1 C 0.40895(7) 0.11993(6) 0.00368(4) 0.02119(19) Uani 1 1 d . . . . .
H1A H 0.4653(9) 0.0821(8) 0.0002(6) 0.034(3) Uiso 1 1 d . . . . .
H1B H 0.3847(9) 0.0999(8) 0.0381(5) 0.030(3) Uiso 1 1 d . . . . .
C2 C 0.33209(7) 0.11498(6) -0.04906(4) 0.0221(2) Uani 1 1 d . . . . .
C3 C 0.28863(7) 0.04310(7) -0.07467(4) 0.0271(2) Uani 1 1 d . . . . .
H3 H 0.3078(9) -0.0126(8) -0.0574(5) 0.031(3) Uiso 1 1 d . . . . .
C4 C 0.21942(8) 0.05012(7) -0.12384(5) 0.0316(2) Uani 1 1 d . . . . .
H4 H 0.1893(10) -0.0003(9) -0.1417(6) 0.038(4) Uiso 1 1 d . . . . .
C5 C 0.19372(8) 0.12796(8) -0.14719(5) 0.0323(2) Uani 1 1 d . . . . .
H5 H 0.1461(10) 0.1324(9) -0.1824(6) 0.043(4) Uiso 1 1 d . . . . .
C6 C 0.23622(7) 0.20015(7) -0.12179(4) 0.0288(2) Uani 1 1 d . . . . .
H6 H 0.2199(9) 0.2564(8) -0.1380(5) 0.031(3) Uiso 1 1 d . . . . .
C7 C 0.30560(7) 0.19355(6) -0.07253(4) 0.0227(2) Uani 1 1 d . . . . .
C8 C 0.36014(7) 0.26444(6) -0.03960(4) 0.0235(2) Uani 1 1 d . . . . .
H8A H 0.3156(10) 0.3005(8) -0.0224(6) 0.037(3) Uiso 1 1 d . . . . .
H8B H 0.3891(10) 0.3021(9) -0.0658(6) 0.040(4) Uiso 1 1 d . . . . .
C9 C 0.53365(7) 0.34275(6) 0.05134(4) 0.02138(19) Uani 1 1 d . . . . .
H9 H 0.5858(8) 0.3497(7) 0.0846(5) 0.019(3) Uiso 1 1 d . . . . .
C10 C 0.45080(8) 0.39688(7) 0.06272(5) 0.0309(2) Uani 1 1 d . . . . .
H10A H 0.3986(10) 0.3990(9) 0.0290(6) 0.042(4) Uiso 1 1 d . . . . .
H10B H 0.4741(10) 0.4545(9) 0.0724(6) 0.037(3) Uiso 1 1 d . . . . .
H10C H 0.4241(10) 0.3747(9) 0.0953(6) 0.041(4) Uiso 1 1 d . . . . .
C11 C 0.57403(8) 0.37265(7) -0.00058(5) 0.0299(2) Uani 1 1 d . . . . .
H11A H 0.5948(10) 0.4320(9) 0.0050(6) 0.038(3) Uiso 1 1 d . . . . .
H11B H 0.5254(10) 0.3695(9) -0.0365(6) 0.040(4) Uiso 1 1 d . . . . .
H11C H 0.6329(10) 0.3376(9) -0.0062(6) 0.040(4) Uiso 1 1 d . . . . .
C12 C 0.56864(7) 0.19943(6) 0.09062(4) 0.0224(2) Uani 1 1 d . . . . .
H12 H 0.5444(8) 0.1407(7) 0.0830(5) 0.024(3) Uiso 1 1 d . . . . .
C13 C 0.55664(8) 0.22318(7) 0.15126(4) 0.0276(2) Uani 1 1 d . . . . .
H13A H 0.5946(10) 0.1846(9) 0.1794(6) 0.040(4) Uiso 1 1 d . . . . .
H13B H 0.5784(9) 0.2814(9) 0.1607(6) 0.034(3) Uiso 1 1 d . . . . .
H13C H 0.4879(11) 0.2198(9) 0.1554(6) 0.044(4) Uiso 1 1 d . . . . .
C14 C 0.67313(8) 0.20033(7) 0.08358(5) 0.0294(2) Uani 1 1 d . . . . .
H14A H 0.6804(10) 0.1852(9) 0.0436(6) 0.039(4) Uiso 1 1 d . . . . .
H14B H 0.7027(10) 0.2572(9) 0.0917(6) 0.039(4) Uiso 1 1 d . . . . .
H14C H 0.7107(10) 0.1588(9) 0.1108(6) 0.039(4) Uiso 1 1 d . . . . .
C15 C 0.56500(7) 0.48353(6) 0.21469(4) 0.02149(19) Uani 1 1 d . . . . .
H15A H 0.5008(10) 0.4859(8) 0.1898(6) 0.035(3) Uiso 1 1 d . . . . .
H15B H 0.5712(9) 0.5381(9) 0.2355(6) 0.037(3) Uiso 1 1 d . . . . .
C16 C 0.64479(7) 0.47503(6) 0.18063(4) 0.01972(19) Uani 1 1 d . . . . .
C17 C 0.65749(7) 0.52138(6) 0.13275(4) 0.0240(2) Uani 1 1 d . . . . .
H17 H 0.6116(9) 0.5664(8) 0.1179(5) 0.028(3) Uiso 1 1 d . . . . .
C18 C 0.73463(8) 0.50477(7) 0.10587(4) 0.0270(2) Uani 1 1 d . . . . .
H18 H 0.7437(9) 0.5370(8) 0.0718(6) 0.033(3) Uiso 1 1 d . . . . .
C19 C 0.79983(7) 0.44244(7) 0.12682(4) 0.0266(2) Uani 1 1 d . . . . .
H19 H 0.8538(9) 0.4303(8) 0.1078(5) 0.031(3) Uiso 1 1 d . . . . .
C20 C 0.78839(7) 0.39688(6) 0.17512(4) 0.0234(2) Uani 1 1 d . . . . .
H20 H 0.8338(9) 0.3532(8) 0.1899(5) 0.028(3) Uiso 1 1 d . . . . .
C21 C 0.71084(7) 0.41303(6) 0.20204(4) 0.01931(19) Uani 1 1 d . . . . .
C22 C 0.68660(7) 0.36978(6) 0.25436(4) 0.01925(19) Uani 1 1 d . . . . .
H22A H 0.7346(9) 0.3845(7) 0.2889(5) 0.026(3) Uiso 1 1 d . . . . .
H22B H 0.6890(9) 0.3077(8) 0.2510(5) 0.029(3) Uiso 1 1 d . . . . .
C23 C 0.55509(7) 0.30675(6) 0.33495(4) 0.0217(2) Uani 1 1 d . . . . .
H23 H 0.6183(8) 0.2897(7) 0.3276(5) 0.021(3) Uiso 1 1 d . . . . .
C24 C 0.48976(8) 0.23048(6) 0.32269(5) 0.0287(2) Uani 1 1 d . . . . .
H24A H 0.4866(10) 0.2109(8) 0.2821(6) 0.036(3) Uiso 1 1 d . . . . .
H24B H 0.4242(10) 0.2428(8) 0.3292(6) 0.036(3) Uiso 1 1 d . . . . .
H24C H 0.5160(9) 0.1832(8) 0.3488(6) 0.035(3) Uiso 1 1 d . . . . .
C25 C 0.56572(8) 0.33448(7) 0.39731(4) 0.0281(2) Uani 1 1 d . . . . .
H25A H 0.6096(10) 0.3846(9) 0.4053(6) 0.037(3) Uiso 1 1 d . . . . .
H25B H 0.5916(10) 0.2870(9) 0.4233(6) 0.039(4) Uiso 1 1 d . . . . .
H25C H 0.5035(10) 0.3514(9) 0.4077(6) 0.037(3) Uiso 1 1 d . . . . .
C26 C 0.42700(7) 0.40928(6) 0.29748(4) 0.0215(2) Uani 1 1 d . . . . .
H26 H 0.4056(8) 0.3804(7) 0.3301(5) 0.021(3) Uiso 1 1 d . . . . .
C27 C 0.35602(7) 0.38692(7) 0.24373(5) 0.0281(2) Uani 1 1 d . . . . .
H27A H 0.3543(10) 0.3249(9) 0.2376(6) 0.038(3) Uiso 1 1 d . . . . .
H27B H 0.2912(10) 0.4070(8) 0.2474(6) 0.038(3) Uiso 1 1 d . . . . .
H27C H 0.3726(10) 0.4135(9) 0.2093(6) 0.039(4) Uiso 1 1 d . . . . .
C28 C 0.42835(8) 0.50270(6) 0.31039(5) 0.0274(2) Uani 1 1 d . . . . .
H28A H 0.4412(10) 0.5373(9) 0.2777(6) 0.038(4) Uiso 1 1 d . . . . .
H28B H 0.3652(10) 0.5201(8) 0.3192(6) 0.037(3) Uiso 1 1 d . . . . .
H28C H 0.4781(10) 0.5168(9) 0.3441(6) 0.039(4) Uiso 1 1 d . . . . .
B1 B 0.43451(7) 0.21749(7) 0.00860(4) 0.0194(2) Uani 1 1 d . . . . .
B2 B 0.58339(7) 0.40689(6) 0.25889(4) 0.0185(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C9 1.4850(11) . ?
N1 C12 1.4808(11) . ?
N1 B1 1.3914(13) . ?
N2 C23 1.4800(11) . ?
N2 C26 1.4895(11) . ?
N2 B2 1.3908(13) . ?
C1 H1A 1.019(13) . ?
C1 H1B 0.994(13) . ?
C1 C2 1.5139(13) . ?
C1 B1 1.6006(13) . ?
C2 C3 1.3931(13) . ?
C2 C7 1.3988(14) . ?
C3 H3 0.998(13) . ?
C3 C4 1.3941(16) . ?
C4 H4 0.974(14) . ?
C4 C5 1.3849(17) . ?
C5 H5 0.982(15) . ?
C5 C6 1.3903(15) . ?
C6 H6 0.989(13) . ?
C6 C7 1.3968(14) . ?
C7 C8 1.5117(13) . ?
C8 H8A 0.995(14) . ?
C8 H8B 1.003(14) . ?
C8 B1 1.6031(14) . ?
C9 H9 0.990(11) . ?
C9 C10 1.5240(14) . ?
C9 C11 1.5259(14) . ?
C10 H10A 0.993(15) . ?
C10 H10B 0.991(14) . ?
C10 H10C 0.986(15) . ?
C11 H11A 0.996(14) . ?
C11 H11B 1.001(14) . ?
C11 H11C 1.035(14) . ?
C12 H12 1.005(12) . ?
C12 C13 1.5279(14) . ?
C12 C14 1.5249(15) . ?
C13 H13A 0.997(14) . ?
C13 H13B 0.994(14) . ?
C13 H13C 1.002(15) . ?
C14 H14A 1.004(14) . ?
C14 H14B 1.007(15) . ?
C14 H14C 1.012(14) . ?
C15 H15A 0.999(14) . ?
C15 H15B 0.999(14) . ?
C15 C16 1.5111(13) . ?
C15 B2 1.6047(13) . ?
C16 C17 1.3954(13) . ?
C16 C21 1.3987(13) . ?
C17 H17 0.994(12) . ?
C17 C18 1.3886(14) . ?
C18 H18 0.986(13) . ?
C18 C19 1.3924(15) . ?
C19 H19 0.975(13) . ?
C19 C20 1.3925(14) . ?
C20 H20 0.974(13) . ?
C20 C21 1.3929(13) . ?
C21 C22 1.5138(12) . ?
C22 H22A 1.000(12) . ?
C22 H22B 0.996(13) . ?
C22 B2 1.6046(13) . ?
C23 H23 0.984(12) . ?
C23 C24 1.5296(14) . ?
C23 C25 1.5285(14) . ?
C24 H24A 1.008(14) . ?
C24 H24B 0.991(14) . ?
C24 H24C 1.006(13) . ?
C25 H25A 1.012(14) . ?
C25 H25B 1.007(14) . ?
C25 H25C 0.998(14) . ?
C26 H26 0.994(12) . ?
C26 C27 1.5253(14) . ?
C26 C28 1.5238(14) . ?
C27 H27A 1.001(14) . ?
C27 H27B 0.994(14) . ?
C27 H27C 0.986(14) . ?
C28 H28A 0.996(14) . ?
C28 H28B 0.997(14) . ?
C28 H28C 0.998(14) . ?

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
C12 N1 C9 114.22(7) . . ?
B1 N1 C9 125.27(8) . . ?
B1 N1 C12 120.49(8) . . ?
C23 N2 C26 114.40(7) . . ?
B2 N2 C23 120.98(8) . . ?
B2 N2 C26 124.62(8) . . ?
H1A C1 H1B 105.4(10) . . ?
C2 C1 H1A 111.5(7) . . ?
C2 C1 H1B 111.0(7) . . ?
C2 C1 B1 103.49(8) . . ?
B1 C1 H1A 114.4(7) . . ?
B1 C1 H1B 111.2(7) . . ?
C3 C2 C1 127.28(9) . . ?
C3 C2 C7 119.88(9) . . ?
C7 C2 C1 112.84(8) . . ?
C2 C3 H3 119.2(7) . . ?
C2 C3 C4 119.60(10) . . ?
C4 C3 H3 121.2(7) . . ?
C3 C4 H4 119.4(8) . . ?
C5 C4 C3 120.41(10) . . ?
C5 C4 H4 120.2(8) . . ?
C4 C5 H5 120.0(8) . . ?
C4 C5 C6 120.49(10) . . ?
C6 C5 H5 119.5(8) . . ?
C5 C6 H6 122.0(7) . . ?
C5 C6 C7 119.39(10) . . ?
C7 C6 H6 118.6(7) . . ?
C2 C7 C8 112.86(8) . . ?
C6 C7 C2 120.23(9) . . ?
C6 C7 C8 126.91(9) . . ?
C7 C8 H8A 109.9(8) . . ?
C7 C8 H8B 110.9(8) . . ?
C7 C8 B1 103.51(8) . . ?
H8A C8 H8B 105.5(11) . . ?
B1 C8 H8A 111.4(8) . . ?
B1 C8 H8B 115.6(8) . . ?
N1 C9 H9 107.2(7) . . ?
N1 C9 C10 112.13(8) . . ?
N1 C9 C11 112.05(8) . . ?
C10 C9 H9 106.8(7) . . ?
C10 C9 C11 112.22(9) . . ?
C11 C9 H9 105.9(7) . . ?
C9 C10 H10A 111.6(8) . . ?
C9 C10 H10B 109.3(8) . . ?
C9 C10 H10C 110.6(8) . . ?
H10A C10 H10B 109.1(11) . . ?
H10A C10 H10C 108.0(12) . . ?
H10B C10 H10C 108.2(11) . . ?
C9 C11 H11A 109.7(8) . . ?
C9 C11 H11B 111.8(8) . . ?
C9 C11 H11C 111.2(8) . . ?
H11A C11 H11B 107.9(11) . . ?
H11A C11 H11C 107.7(11) . . ?
H11B C11 H11C 108.5(11) . . ?
N1 C12 H12 105.8(7) . . ?
N1 C12 C13 111.30(8) . . ?
N1 C12 C14 112.03(8) . . ?
C13 C12 H12 108.0(7) . . ?
C14 C12 H12 107.4(7) . . ?
C14 C12 C13 111.91(8) . . ?
C12 C13 H13A 109.9(8) . . ?
C12 C13 H13B 111.3(8) . . ?
C12 C13 H13C 110.6(8) . . ?
H13A C13 H13B 108.5(11) . . ?
H13A C13 H13C 108.9(11) . . ?
H13B C13 H13C 107.4(11) . . ?
C12 C14 H14A 111.5(8) . . ?
C12 C14 H14B 111.7(8) . . ?
C12 C14 H14C 109.9(8) . . ?
H14A C14 H14B 106.9(11) . . ?
H14A C14 H14C 108.5(11) . . ?
H14B C14 H14C 108.2(11) . . ?
H15A C15 H15B 104.6(11) . . ?
C16 C15 H15A 112.4(8) . . ?
C16 C15 H15B 109.5(8) . . ?
C16 C15 B2 103.30(7) . . ?
B2 C15 H15A 116.4(8) . . ?
B2 C15 H15B 110.7(8) . . ?
C17 C16 C15 127.26(9) . . ?
C17 C16 C21 119.86(9) . . ?
C21 C16 C15 112.88(8) . . ?
C16 C17 H17 120.1(7) . . ?
C18 C17 C16 119.93(9) . . ?
C18 C17 H17 119.9(7) . . ?
C17 C18 H18 120.3(8) . . ?
C17 C18 C19 120.20(9) . . ?
C19 C18 H18 119.5(8) . . ?
C18 C19 H19 120.4(8) . . ?
C18 C19 C20 120.14(9) . . ?
C20 C19 H19 119.5(8) . . ?
C19 C20 H20 120.4(7) . . ?
C19 C20 C21 119.85(9) . . ?
C21 C20 H20 119.7(7) . . ?
C16 C21 C22 112.76(8) . . ?
C20 C21 C16 120.01(9) . . ?
C20 C21 C22 127.23(9) . . ?
C21 C22 H22A 110.3(7) . . ?
C21 C22 H22B 111.9(7) . . ?
C21 C22 B2 103.24(7) . . ?
H22A C22 H22B 105.8(10) . . ?
B2 C22 H22A 111.1(7) . . ?
B2 C22 H22B 114.7(7) . . ?
N2 C23 H23 105.8(7) . . ?
N2 C23 C24 112.09(8) . . ?
N2 C23 C25 111.76(8) . . ?
C24 C23 H23 106.9(7) . . ?
C25 C23 H23 108.2(7) . . ?
C25 C23 C24 111.67(8) . . ?
C23 C24 H24A 110.7(8) . . ?
C23 C24 H24B 111.7(8) . . ?
C23 C24 H24C 109.5(8) . . ?
H24A C24 H24B 108.9(11) . . ?
H24A C24 H24C 107.8(10) . . ?
H24B C24 H24C 108.1(11) . . ?
C23 C25 H25A 111.3(8) . . ?
C23 C25 H25B 109.9(8) . . ?
C23 C25 H25C 112.2(8) . . ?
H25A C25 H25B 109.5(11) . . ?
H25A C25 H25C 106.5(11) . . ?
H25B C25 H25C 107.3(11) . . ?
N2 C26 H26 106.3(7) . . ?
N2 C26 C27 111.59(8) . . ?
N2 C26 C28 111.92(8) . . ?
C27 C26 H26 107.1(7) . . ?
C28 C26 H26 107.1(7) . . ?
C28 C26 C27 112.42(8) . . ?
C26 C27 H27A 110.4(8) . . ?
C26 C27 H27B 109.8(8) . . ?
C26 C27 H27C 111.9(8) . . ?
H27A C27 H27B 109.4(11) . . ?
H27A C27 H27C 108.1(11) . . ?
H27B C27 H27C 107.1(11) . . ?
C26 C28 H28A 112.6(8) . . ?
C26 C28 H28B 109.6(8) . . ?
C26 C28 H28C 111.4(8) . . ?
H28A C28 H28B 107.7(11) . . ?
H28A C28 H28C 107.5(11) . . ?
H28B C28 H28C 107.9(11) . . ?
N1 B1 C1 125.19(9) . . ?
N1 B1 C8 127.91(9) . . ?
C1 B1 C8 106.90(8) . . ?
N2 B2 C15 128.56(8) . . ?
N2 B2 C22 124.92(8) . . ?
C22 B2 C15 106.53(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
C1 C2 C3 C4 -179.22(9) . . . . ?
C1 C2 C7 C6 179.26(9) . . . . ?
C1 C2 C7 C8 0.02(11) . . . . ?
C2 C1 B1 N1 -173.38(9) . . . . ?
C2 C1 B1 C8 6.00(9) . . . . ?
C2 C3 C4 C5 -0.08(15) . . . . ?
C2 C7 C8 B1 3.85(10) . . . . ?
C3 C2 C7 C6 -0.45(14) . . . . ?
C3 C2 C7 C8 -179.69(9) . . . . ?
C3 C4 C5 C6 -0.30(16) . . . . ?
C4 C5 C6 C7 0.30(16) . . . . ?
C5 C6 C7 C2 0.07(15) . . . . ?
C5 C6 C7 C8 179.20(9) . . . . ?
C6 C7 C8 B1 -175.33(9) . . . . ?
C7 C2 C3 C4 0.45(14) . . . . ?
C7 C8 B1 N1 173.36(9) . . . . ?
C7 C8 B1 C1 -5.99(10) . . . . ?
C9 N1 C12 C13 63.25(10) . . . . ?
C9 N1 C12 C14 -62.89(10) . . . . ?
C9 N1 B1 C1 178.61(8) . . . . ?
C9 N1 B1 C8 -0.64(15) . . . . ?
C12 N1 C9 C10 -119.74(9) . . . . ?
C12 N1 C9 C11 113.02(9) . . . . ?
C12 N1 B1 C1 -2.78(14) . . . . ?
C12 N1 B1 C8 177.97(9) . . . . ?
C15 C16 C17 C18 -179.19(9) . . . . ?
C15 C16 C21 C20 179.47(8) . . . . ?
C15 C16 C21 C22 -0.31(11) . . . . ?
C16 C15 B2 N2 -169.54(9) . . . . ?
C16 C15 B2 C22 10.73(9) . . . . ?
C16 C17 C18 C19 -0.51(15) . . . . ?
C16 C21 C22 B2 7.22(10) . . . . ?
C17 C16 C21 C20 -0.86(14) . . . . ?
C17 C16 C21 C22 179.37(8) . . . . ?
C17 C18 C19 C20 -0.51(15) . . . . ?
C18 C19 C20 C21 0.84(15) . . . . ?
C19 C20 C21 C16 -0.16(14) . . . . ?
C19 C20 C21 C22 179.58(9) . . . . ?
C20 C21 C22 B2 -172.54(9) . . . . ?
C21 C16 C17 C18 1.19(14) . . . . ?
C21 C22 B2 N2 169.37(9) . . . . ?
C21 C22 B2 C15 -10.88(9) . . . . ?
C23 N2 C26 C27 -109.80(9) . . . . ?
C23 N2 C26 C28 123.23(9) . . . . ?
C23 N2 B2 C15 -177.43(9) . . . . ?
C23 N2 B2 C22 2.25(14) . . . . ?
C26 N2 C23 C24 61.30(10) . . . . ?
C26 N2 C23 C25 -64.93(10) . . . . ?
C26 N2 B2 C15 2.64(15) . . . . ?
C26 N2 B2 C22 -177.67(8) . . . . ?
B1 N1 C9 C10 58.95(12) . . . . ?
B1 N1 C9 C11 -68.29(12) . . . . ?
B1 N1 C12 C13 -115.51(9) . . . . ?
B1 N1 C12 C14 118.36(9) . . . . ?
B1 C1 C2 C3 175.80(9) . . . . ?
B1 C1 C2 C7 -3.89(10) . . . . ?
B2 N2 C23 C24 -118.63(9) . . . . ?
B2 N2 C23 C25 115.14(10) . . . . ?
B2 N2 C26 C27 70.12(11) . . . . ?
B2 N2 C26 C28 -56.84(12) . . . . ?
B2 C15 C16 C17 173.60(9) . . . . ?
B2 C15 C16 C21 -6.76(10) . . . . ?

_olex2_date_sample_data_collection 2020-07-28
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.134
_oxdiff_exptl_absorpt_empirical_full_min 0.866
####################################################################### 
# 
# 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_3dx2Py
_database_code_depnum_ccdc_archive 'CCDC 2337391'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-03-04 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;

# was louis10

_audit_creation_date             2020-06-27
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H18 B2 F20 N2, C6 H6'
_chemical_formula_sum            'C58 H24 B2 F20 N2'
_chemical_formula_weight         1150.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         C58H24B2F20N2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3707(7)
_cell_length_b                   12.0641(7)
_cell_length_c                   19.7225(10)
_cell_angle_alpha                105.644(5)
_cell_angle_beta                 96.165(5)
_cell_angle_gamma                108.009(5)
_cell_volume                     2423.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3373
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.1390
_cell_measurement_theta_min      3.9730
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.734
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.90301
_exptl_absorpt_correction_T_min  0.90301
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.77a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1152
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0132
0 -1 0 0.0550
0 1 0 0.0674
0 0 -1 0.0132
1 -1 0 0.0655
-1 1 0 0.0737

_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.026
_exptl_crystal_size_rad          0.052
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0009 0.0004 0.9996 -0.0814 0.0080 -0.0137
0.0002 -0.9978 0.0000 0.0190 -0.0593 0.1270
-0.0002 0.9978 -0.0000 -0.0190 0.0593 -0.1270
0.0009 -0.0004 -0.9996 0.0814 -0.0080 0.0137
0.9989 -0.9967 0.0006 0.0003 0.0845 0.1395
-0.9989 0.9967 -0.0006 -0.0003 -0.0845 -0.1395

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1250
_diffrn_reflns_av_unetI/netI     0.1332
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32253
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         4.001
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  32.00   1.00    5.00    --  -38.50  38.00-120.00   91
  2  ω    -56.00  24.00   1.00    5.00    --  -38.50  38.00 150.00   80
  3  ω    -54.00 -24.00   1.00    5.00    --  -38.50 -19.00 -60.00   30
  4  ω     18.00  44.00   1.00    5.00    --   42.89  57.00   0.00   26
  5  ω     13.00  42.00   1.00    5.00    --   42.89  82.00   0.18   29
  6  ω     50.00  81.00   1.00    5.00    --   42.89  57.00  90.00   31
  7  ω     22.00  59.00   1.00    5.00    --   42.89  38.00   0.00   37
  8  ω     15.00  42.00   1.00    5.00    --   42.89  78.00 -80.18   27
  9  ω     23.00  49.00   1.00    5.00    --   42.89  38.00  90.00   26
 10  ω     38.00  87.00   1.00    5.00    --   42.89-122.00 -45.00   49
 11  ω     49.00  87.00   1.00    5.00    --   42.89  57.00   0.00   38
 12  ω     82.00 108.00   1.00   20.00    --  111.00  73.00  36.17   26
 13  ω     82.00 108.00   1.00   20.00    --  111.00  72.00 -54.99   26
 14  ω    120.00 178.00   1.00   20.00    --  111.00  73.00  36.17   58
 15  ω     88.00 176.00   1.00   20.00    --  111.00  47.00   8.66   88
 16  ω     86.00 112.00   1.00   20.00    --  111.00  57.00 -10.69   26
 17  ω    142.00 168.00   1.00   20.00    --  111.00  57.00 -79.15   26
 18  ω    151.00 176.00   1.00   20.00    --  111.00  56.00  11.94   25
 19  ω    127.00 153.00   1.00   20.00    --  111.00  45.00 -90.00   26
 20  ω     91.00 177.00   1.00   20.00    --  111.00  43.00 -48.41   86
 21  ω     89.00 115.00   1.00   20.00    --  111.00  45.00 -90.00   26
 22  ω     77.00 104.00   1.00   20.00    --  111.00 -94.00  30.00   27
 23  ω     41.00 112.00   1.00   20.00    --  111.00-125.00 150.00   71
 24  ω     74.00 136.00   1.00   20.00    --  111.00 -61.00 -60.00   62
 25  ω     85.00 111.00   1.00   20.00    --  111.00  61.00  30.00   26
 26  ω     85.00 111.00   1.00   20.00    --  111.00  61.00 -90.00   26
 27  ω     91.00 116.00   1.00   20.00    --  111.00  45.00  30.00   25
 28  ω     85.00 110.00   1.00   20.00    --  111.00  61.00 -60.00   25
 29  ω     46.00 130.00   1.00   20.00    --  111.00 -45.00  90.00   84
 30  ω     86.00 112.00   1.00   20.00    --  111.00  61.00-120.00   26
 31  ω    139.00 164.00   1.00   20.00    --  111.00  67.00 -33.80   25
 32  ω     88.00 114.00   1.00   20.00    --  111.00  57.00 -79.15   26
 33  ω     92.00 118.00   1.00   20.00    --  111.00  45.00 -30.00   26
 34  ω     91.00 117.00   1.00   20.00    --  111.00  45.00 -60.00   26
 35  ω     58.00 100.00   1.00   20.00    --  111.00 -94.00 -30.00   42
 36  ω     83.00 109.00   1.00   20.00    --  111.00  67.00 -33.80   26
 37  ω     90.00 116.00   1.00   20.00    --  111.00  30.00   0.00   26
 38  ω     89.00 115.00   1.00   20.00    --  111.00  61.00  60.00   26
 39  ω     92.00 145.00   1.00   20.00    --  111.00  30.00 -60.00   53
 40  ω     90.00 116.00   1.00   20.00    --  111.00  30.00  60.00   26
 41  ω     95.00 121.00   1.00   20.00    --  111.00  45.00-120.00   26
 42  ω     89.00 122.00   1.00   20.00    --  111.00  45.00   0.00   33
 43  ω    124.00 149.00   1.00   20.00    --  111.00  45.00   0.00   25
 44  ω     89.00 116.00   1.00   20.00    --  111.00  45.00  90.00   27
 45  ω     87.00 113.00   1.00   20.00    --  111.00  61.00   0.00   26
 46  ω     84.00 111.00   1.00   20.00    --  111.00  66.00  43.36   27
 47  ω     82.00 107.00   1.00   20.00    --  111.00  74.00  24.58   25
 48  ω     84.00 110.00   1.00   20.00    --  111.00  63.00 -56.11   26
 49  ω     87.00 113.00   1.00   20.00    --  111.00  61.00 -30.00   26
 50  ω     86.00 112.00   1.00   20.00    --  111.00  56.00  11.94   26
 51  ω    -44.00 -18.00   1.00    5.00    --  -38.50 -38.00 -30.00   26
 52  ω   -102.00 -76.00   1.00    5.00    --  -38.50 -38.00  60.00   26
 53  ω    -38.00 -11.00   1.00    5.00    --  -38.50 125.00-120.00   27
 54  ω    -99.00 -73.00   1.00    5.00    --  -38.50 -38.00 -30.00   26
 55  ω     69.00  97.00   1.00    5.00    --   42.89-125.00 -90.00   28
 56  ω    113.00 166.00   1.00   20.00    --  111.00 125.00-150.00   53
 57  ω     72.00  98.00   1.00   20.00    --  111.00-125.00-150.00   26
 58  ω     70.00 109.00   1.00   20.00    --  111.00-112.00 -37.56   39
 59  ω     62.00  92.00   1.00   20.00    --  111.00 -94.00-150.00   30
 60  ω     88.00 113.00   1.00   20.00    --  111.00-125.00  30.00   25
 61  ω     45.00  72.00   1.00   20.00    --  111.00-125.00  30.00   27
 62  ω     59.00 109.00   1.00   20.00    --  111.00-108.00 -74.76   50
 63  ω     85.00 110.00   1.00   20.00    --  111.00-115.00 129.00   25
 64  ω    147.00 173.00   1.00   20.00    --  111.00  77.00-180.00   26
 65  ω     78.00 107.00   1.00   20.00    --  111.00-102.00 138.43   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0187098000
_diffrn_orient_matrix_UB_12      -0.0190757000
_diffrn_orient_matrix_UB_13      -0.0814111000
_diffrn_orient_matrix_UB_21      0.1438904000
_diffrn_orient_matrix_UB_22      0.0594692000
_diffrn_orient_matrix_UB_23      0.0081083000
_diffrn_orient_matrix_UB_31      0.0127474000
_diffrn_orient_matrix_UB_32      -0.1272443000
_diffrn_orient_matrix_UB_33      -0.0135992000
_diffrn_oxdiff_digest_frames     
;
013da340ce667e728468c55bfd3bf3f1c3023035bd9
;
_diffrn_oxdiff_digest_hkl        
;
0112b5cf0d126f98771e5ec25ff88b652d71fa
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4899
_reflns_number_total             8872
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.77a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.77a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.77a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         8872
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.0632
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1731
_refine_special_details          
;
One C6F6 groups is disordered with ratio 47:53,
rigid body restraints were applied to disordered atoms.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 F6, F6B, F7, F7B, F8, F8B, F9, F9B, F10, F10B, C25, C25B, C26, C26B, C27,
 C27B, C28, C28B, C29, C29B, C30, C30B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(F6B)=Sof(F7B)=Sof(F8B)=Sof(F9B)=Sof(F10B)=Sof(C25B)=Sof(C26B)=Sof(C27B)=
 Sof(C28B)=Sof(C29B)=Sof(C30B)=1-FVAR(1)
 Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(C25)=Sof(C26)=Sof(C27)=Sof(C28)=
 Sof(C29)=Sof(C30)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13), C14(H14),
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C48(H48), C49(H49), C50(H50),
  C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58)
4.b Fitted hexagon refined as free rotating group:
 C25B(C26B,C27B,C28B,C29B,C30B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.0120(2) 0.4680(3) 0.08846(13) 0.0406(6) Uani 1 1 d . . . . .
F2 F 0.0081(3) 0.6813(3) 0.08053(14) 0.0505(7) Uani 1 1 d . . . . .
F3 F -0.1589(3) 0.7790(3) 0.13746(18) 0.0619(8) Uani 1 1 d . . . . .
F4 F -0.3235(3) 0.6556(3) 0.20658(17) 0.0627(9) Uani 1 1 d . . . . .
F5 F -0.3230(3) 0.4382(3) 0.21441(13) 0.0486(7) Uani 1 1 d . . . . .
F6 F -0.3864(14) 0.3071(14) 0.0577(9) 0.041(2) Uani 0.53(3) 1 d . U P A 1
F6B F -0.4114(14) 0.2901(13) 0.0666(8) 0.029(2) Uani 0.47(3) 1 d . U P A 2
F7 F -0.6195(10) 0.1342(15) 0.0203(8) 0.049(3) Uani 0.53(3) 1 d . U P A 1
F7B F -0.6300(11) 0.1054(14) 0.0367(8) 0.039(3) Uani 0.47(3) 1 d . U P A 2
F8 F -0.6644(11) -0.0686(15) 0.0639(10) 0.055(3) Uani 0.53(3) 1 d . U P A 1
F8B F -0.6465(12) -0.1021(15) 0.0700(9) 0.045(3) Uani 0.47(3) 1 d . U P A 2
F9 F -0.4678(16) -0.0993(15) 0.1383(8) 0.059(3) Uani 0.53(3) 1 d . U P A 1
F9B F -0.4371(16) -0.1232(14) 0.1366(9) 0.049(3) Uani 0.47(3) 1 d . U P A 2
F10 F -0.2387(14) 0.0684(17) 0.1786(10) 0.045(3) Uani 0.53(3) 1 d . U P A 1
F10B F -0.2115(14) 0.0644(18) 0.1694(11) 0.039(3) Uani 0.47(3) 1 d . U P A 2
F11 F 0.2801(3) 0.7643(2) 0.18406(11) 0.0378(6) Uani 1 1 d . . . . .
F12 F 0.2475(3) 0.6311(3) 0.04782(12) 0.0491(7) Uani 1 1 d . . . . .
F13 F 0.3101(3) 0.4250(3) 0.01415(13) 0.0565(8) Uani 1 1 d . . . . .
F14 F 0.4051(3) 0.3558(3) 0.12144(15) 0.0517(7) Uani 1 1 d . . . . .
F15 F 0.4379(3) 0.4858(2) 0.25820(13) 0.0405(6) Uani 1 1 d . . . . .
F16 F 0.4898(2) 0.9715(2) 0.41679(12) 0.0378(6) Uani 1 1 d . . . . .
F17 F 0.3554(2) 1.1104(2) 0.46003(12) 0.0399(6) Uani 1 1 d . . . . .
F18 F 0.0996(2) 1.0231(2) 0.41373(12) 0.0391(6) Uani 1 1 d . . . . .
F19 F -0.0165(2) 0.7960(3) 0.31325(12) 0.0395(6) Uani 1 1 d . . . . .
F20 F 0.1181(2) 0.6546(2) 0.26663(12) 0.0357(5) Uani 1 1 d . . . . .
N1 N -0.0629(3) 0.2600(3) 0.12359(17) 0.0318(7) Uani 1 1 d . . . . .
N2 N 0.5378(3) 0.7878(3) 0.33008(16) 0.0277(7) Uani 1 1 d . . . . .
C1 C -0.1304(4) 0.3066(4) 0.3746(2) 0.0311(9) Uani 1 1 d . . . . .
C2 C -0.0200(4) 0.3510(4) 0.4304(2) 0.0298(8) Uani 1 1 d . . . . .
C3 C 0.0996(4) 0.4232(4) 0.42407(19) 0.0288(8) Uani 1 1 d . . . . .
H3 H 0.108473 0.442359 0.380802 0.035 Uiso 1 1 calc R . . . .
C4 C 0.2045(4) 0.4667(4) 0.47958(19) 0.0291(8) Uani 1 1 d . . . . .
C5 C 0.3274(4) 0.5460(4) 0.4761(2) 0.0297(8) Uani 1 1 d . . . . .
C6 C 0.4276(4) 0.5851(4) 0.5322(2) 0.0329(9) Uani 1 1 d . . . . .
H6 H 0.507299 0.638118 0.529668 0.039 Uiso 1 1 calc R . . . .
C7 C 0.4151(4) 0.5483(4) 0.5944(2) 0.0342(9) Uani 1 1 d . . . . .
H7 H 0.486927 0.574434 0.632028 0.041 Uiso 1 1 calc R . . . .
C8 C 0.3013(4) 0.4759(4) 0.6004(2) 0.0336(9) Uani 1 1 d . . . . .
H8 H 0.293633 0.453697 0.642815 0.040 Uiso 1 1 calc R . . . .
C9 C 0.1941(4) 0.4334(4) 0.5442(2) 0.0299(8) Uani 1 1 d . . . . .
C10 C 0.0751(4) 0.3620(4) 0.55027(19) 0.0303(8) Uani 1 1 d . . . . .
H10 H 0.066833 0.340788 0.592975 0.036 Uiso 1 1 calc R . . . .
C11 C -0.0315(4) 0.3213(4) 0.4957(2) 0.0304(8) Uani 1 1 d . . . . .
C12 C -0.1536(4) 0.2530(4) 0.5032(2) 0.0331(9) Uani 1 1 d . . . . .
H12 H -0.162294 0.233864 0.546534 0.040 Uiso 1 1 calc R . . . .
C13 C -0.2573(4) 0.2147(4) 0.4505(2) 0.0343(9) Uani 1 1 d . . . . .
H13 H -0.337830 0.170420 0.457223 0.041 Uiso 1 1 calc R . . . .
C14 C -0.2455(4) 0.2411(4) 0.3851(2) 0.0325(9) Uani 1 1 d . . . . .
H14 H -0.318525 0.212892 0.347949 0.039 Uiso 1 1 calc R . . . .
C15 C -0.1259(4) 0.3245(4) 0.3054(2) 0.0322(9) Uani 1 1 d . . . . .
C16 C -0.1340(4) 0.3252(4) 0.2446(2) 0.0366(10) Uani 1 1 d . . . . .
C17 C 0.3425(4) 0.5889(4) 0.4152(2) 0.0312(9) Uani 1 1 d . . . . .
C18 C 0.3605(4) 0.6319(4) 0.36758(19) 0.0289(8) Uani 1 1 d . . . . .
C19 C -0.1571(4) 0.4398(4) 0.15139(19) 0.0342(9) Uani 1 1 d . . . . .
C20 C -0.0752(4) 0.5086(4) 0.1186(2) 0.0358(10) Uani 1 1 d . . . . .
C21 C -0.0739(5) 0.6214(5) 0.1133(2) 0.0412(11) Uani 1 1 d . . . . .
C22 C -0.1581(5) 0.6709(5) 0.1428(2) 0.0470(12) Uani 1 1 d . . . . .
C23 C -0.2407(5) 0.6077(5) 0.1771(2) 0.0457(12) Uani 1 1 d . . . . .
C24 C -0.2391(4) 0.4971(5) 0.1813(2) 0.0386(11) Uani 1 1 d . . . . .
C25 C -0.2999(12) 0.2064(18) 0.1278(10) 0.036(3) Uani 0.53(3) 1 d . U P A 1
C25B C -0.3070(9) 0.1872(13) 0.1231(11) 0.034(4) Uani 0.47(3) 1 d . U P A 2
C26B C -0.4164(12) 0.1959(12) 0.0898(10) 0.036(3) Uani 0.47(3) 1 d G U P A 2
C27B C -0.5305(9) 0.0981(14) 0.0725(8) 0.032(2) Uani 0.47(3) 1 d G U P A 2
C28B C -0.5352(9) -0.0083(13) 0.0885(7) 0.034(3) Uani 0.47(3) 1 d G U P A 2
C29B C -0.4258(12) -0.0171(12) 0.1218(8) 0.035(3) Uani 0.47(3) 1 d G U P A 2
C30B C -0.3117(10) 0.0807(14) 0.1391(10) 0.034(3) Uani 0.47(3) 1 d G U P A 2
C26 C -0.4002(13) 0.2089(13) 0.0836(9) 0.036(2) Uani 0.53(3) 1 d . U P A 1
C27 C -0.5208(11) 0.1214(15) 0.0607(9) 0.041(3) Uani 0.53(3) 1 d . U P A 1
C28 C -0.5464(12) 0.0206(17) 0.0827(9) 0.048(3) Uani 0.53(3) 1 d . U P A 1
C29 C -0.4516(16) 0.0005(15) 0.1216(9) 0.046(3) Uani 0.53(3) 1 d . U P A 1
C30 C -0.3330(15) 0.0947(16) 0.1414(10) 0.043(3) Uani 0.53(3) 1 d . U P A 1
C31 C -0.0874(4) 0.2093(4) 0.0513(2) 0.0372(9) Uani 1 1 d . . . . .
H31 H -0.163048 0.205108 0.023402 0.045 Uiso 1 1 calc R . . . .
C32 C -0.0045(4) 0.1637(4) 0.0173(2) 0.0408(10) Uani 1 1 d . . . . .
H32 H -0.023426 0.128201 -0.033566 0.049 Uiso 1 1 calc R . . . .
C33 C 0.1060(5) 0.1694(5) 0.0573(3) 0.0429(11) Uani 1 1 d . . . . .
H33 H 0.163198 0.137165 0.034470 0.052 Uiso 1 1 calc R . . . .
C34 C 0.1314(5) 0.2231(5) 0.1309(3) 0.0447(11) Uani 1 1 d . . . . .
H34 H 0.207427 0.229686 0.159631 0.054 Uiso 1 1 calc R . . . .
C35 C 0.0451(4) 0.2672(4) 0.1627(2) 0.0380(10) Uani 1 1 d . . . . .
H35 H 0.062717 0.303576 0.213499 0.046 Uiso 1 1 calc R . . . .
C36 C 0.3550(4) 0.6294(4) 0.22832(19) 0.0296(8) Uani 1 1 d . . . . .
C37 C 0.3092(4) 0.6609(4) 0.1718(2) 0.0335(9) Uani 1 1 d . . . . .
C38 C 0.2933(4) 0.5961(5) 0.1000(2) 0.0378(10) Uani 1 1 d . . . . .
C39 C 0.3253(4) 0.4910(5) 0.0835(2) 0.0407(11) Uani 1 1 d . . . . .
C40 C 0.3734(4) 0.4572(4) 0.1374(2) 0.0386(10) Uani 1 1 d . . . . .
C41 C 0.3871(4) 0.5239(4) 0.2082(2) 0.0349(9) Uani 1 1 d . . . . .
C42 C 0.3125(4) 0.8070(4) 0.33632(18) 0.0266(8) Uani 1 1 d . . . . .
C43 C 0.3652(4) 0.9230(4) 0.38698(18) 0.0278(8) Uani 1 1 d . . . . .
C44 C 0.2971(4) 0.9975(4) 0.41171(19) 0.0308(9) Uani 1 1 d . . . . .
C45 C 0.1678(4) 0.9543(4) 0.3871(2) 0.0306(8) Uani 1 1 d . . . . .
C46 C 0.1105(4) 0.8399(4) 0.33719(19) 0.0297(8) Uani 1 1 d . . . . .
C47 C 0.1812(4) 0.7688(4) 0.31336(18) 0.0281(8) Uani 1 1 d . . . . .
C48 C 0.5779(4) 0.8647(4) 0.2931(2) 0.0321(9) Uani 1 1 d . . . . .
H48 H 0.517987 0.869771 0.257712 0.039 Uiso 1 1 calc R . . . .
C49 C 0.7039(4) 0.9375(4) 0.3045(2) 0.0345(9) Uani 1 1 d . . . . .
H49 H 0.730359 0.991835 0.277585 0.041 Uiso 1 1 calc R . . . .
C50 C 0.7904(4) 0.9291(4) 0.3563(2) 0.0371(10) Uani 1 1 d . . . . .
H50 H 0.877266 0.978852 0.366001 0.045 Uiso 1 1 calc R . . . .
C51 C 0.7494(4) 0.8482(4) 0.3934(2) 0.0393(10) Uani 1 1 d . . . . .
H51 H 0.807843 0.840305 0.428380 0.047 Uiso 1 1 calc R . . . .
C52 C 0.6213(4) 0.7778(4) 0.37929(19) 0.0305(8) Uani 1 1 d . . . . .
H52 H 0.592701 0.721763 0.404966 0.037 Uiso 1 1 calc R . . . .
B1 B -0.1629(4) 0.3088(5) 0.1611(2) 0.0345(11) Uani 1 1 d . . . . .
B2 B 0.3868(4) 0.7102(4) 0.3145(2) 0.0280(9) Uani 1 1 d . . . . .
C53 C 0.2472(5) 0.2151(5) 0.3150(2) 0.0473(12) Uani 1 1 d . . . . .
H53 H 0.278298 0.294314 0.350326 0.057 Uiso 1 1 calc R . . . .
C54 C 0.1193(5) 0.1503(5) 0.2936(2) 0.0415(10) Uani 1 1 d . . . . .
H54 H 0.061976 0.184732 0.314663 0.050 Uiso 1 1 calc R . . . .
C55 C 0.0731(5) 0.0352(4) 0.2414(2) 0.0409(10) Uani 1 1 d . . . . .
H55 H -0.015418 -0.008499 0.226352 0.049 Uiso 1 1 calc R . . . .
C56 C 0.1562(5) -0.0152(4) 0.2117(2) 0.0419(11) Uani 1 1 d . . . . .
H56 H 0.124694 -0.094208 0.176182 0.050 Uiso 1 1 calc R . . . .
C57 C 0.2842(5) 0.0475(5) 0.2329(2) 0.0454(11) Uani 1 1 d . . . . .
H57 H 0.340978 0.011751 0.212261 0.054 Uiso 1 1 calc R . . . .
C58 C 0.3306(5) 0.1636(5) 0.2845(3) 0.0486(12) Uani 1 1 d . . . . .
H58 H 0.419114 0.207564 0.298921 0.058 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C20 1.360(5) . ?
F2 C21 1.333(6) . ?
F3 C22 1.340(7) . ?
F4 C23 1.353(6) . ?
F5 C24 1.343(6) . ?
F6 C26 1.383(17) . ?
F6B C26B 1.323(12) . ?
F7 C27 1.379(14) . ?
F7B C27B 1.308(11) . ?
F8 C28 1.372(12) . ?
F8B C28B 1.344(10) . ?
F9 C29 1.298(16) . ?
F9B C29B 1.360(11) . ?
F10 C30 1.398(18) . ?
F10B C30B 1.322(13) . ?
F11 C37 1.354(5) . ?
F12 C38 1.329(6) . ?
F13 C39 1.346(5) . ?
F14 C40 1.347(6) . ?
F15 C41 1.343(5) . ?
F16 C43 1.348(5) . ?
F17 C44 1.345(5) . ?
F18 C45 1.348(5) . ?
F19 C46 1.355(5) . ?
F20 C47 1.350(5) . ?
N1 C31 1.350(6) . ?
N1 C35 1.344(6) . ?
N1 B1 1.596(6) . ?
N2 C48 1.331(6) . ?
N2 C52 1.340(5) . ?
N2 B2 1.629(5) . ?
C1 C2 1.430(6) . ?
C1 C14 1.374(6) . ?
C1 C15 1.440(6) . ?
C2 C3 1.410(6) . ?
C2 C11 1.435(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(6) . ?
C4 C5 1.450(6) . ?
C4 C9 1.441(6) . ?
C5 C6 1.364(6) . ?
C5 C17 1.437(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.418(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.357(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.412(6) . ?
C9 C10 1.399(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(6) . ?
C11 C12 1.425(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.352(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.420(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.197(7) . ?
C16 B1 1.589(6) . ?
C17 C18 1.196(6) . ?
C18 B2 1.582(6) . ?
C19 C20 1.383(7) . ?
C19 C24 1.412(7) . ?
C19 B1 1.624(7) . ?
C20 C21 1.388(7) . ?
C21 C22 1.377(7) . ?
C22 C23 1.376(8) . ?
C23 C24 1.365(8) . ?
C25 C26 1.373(14) . ?
C25 C30 1.391(16) . ?
C25 B1 1.593(15) . ?
C25B C26B 1.3900 . ?
C25B C30B 1.3900 . ?
C25B B1 1.748(11) . ?
C26B C27B 1.3900 . ?
C27B C28B 1.3900 . ?
C28B C29B 1.3900 . ?
C29B C30B 1.3900 . ?
C26 C27 1.383(13) . ?
C27 C28 1.358(19) . ?
C28 C29 1.375(19) . ?
C29 C30 1.401(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.373(6) . ?
C36 C41 1.399(6) . ?
C36 B2 1.651(5) . ?
C37 C38 1.381(6) . ?
C38 C39 1.390(8) . ?
C39 C40 1.358(8) . ?
C40 C41 1.375(6) . ?
C42 C43 1.384(6) . ?
C42 C47 1.401(6) . ?
C42 B2 1.637(6) . ?
C43 C44 1.387(6) . ?
C44 C45 1.380(6) . ?
C45 C46 1.367(6) . ?
C46 C47 1.376(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.387(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.372(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.394(6) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.376(8) . ?
C53 C58 1.390(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.374(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.373(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.391(7) . ?
C58 H58 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
C31 N1 B1 119.7(3) . . ?
C35 N1 C31 119.1(4) . . ?
C35 N1 B1 121.2(3) . . ?
C48 N2 C52 119.6(4) . . ?
C48 N2 B2 118.3(3) . . ?
C52 N2 B2 122.1(3) . . ?
C2 C1 C15 122.4(4) . . ?
C14 C1 C2 120.0(4) . . ?
C14 C1 C15 117.6(4) . . ?
C1 C2 C11 118.7(4) . . ?
C3 C2 C1 122.6(3) . . ?
C3 C2 C11 118.6(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 122.7(3) . . ?
C3 C4 C9 120.0(4) . . ?
C9 C4 C5 117.3(4) . . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 C17 119.8(4) . . ?
C17 C5 C4 120.1(4) . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(4) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.5(4) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.7(4) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C4 120.2(4) . . ?
C10 C9 C4 118.3(4) . . ?
C10 C9 C8 121.5(4) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 122.0(3) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C2 119.6(4) . . ?
C10 C11 C12 121.9(4) . . ?
C12 C11 C2 118.5(4) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.9(4) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.7(4) . . ?
C14 C13 H13 120.1 . . ?
C1 C14 C13 121.2(4) . . ?
C1 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C1 171.7(5) . . ?
C15 C16 B1 171.6(5) . . ?
C18 C17 C5 175.6(4) . . ?
C17 C18 B2 170.3(4) . . ?
C20 C19 C24 113.2(5) . . ?
C20 C19 B1 127.5(4) . . ?
C24 C19 B1 119.2(4) . . ?
F1 C20 C19 120.8(4) . . ?
F1 C20 C21 114.7(4) . . ?
C19 C20 C21 124.5(4) . . ?
F2 C21 C20 120.5(5) . . ?
F2 C21 C22 120.4(5) . . ?
C22 C21 C20 119.1(5) . . ?
F3 C22 C21 119.8(5) . . ?
F3 C22 C23 121.0(5) . . ?
C23 C22 C21 119.2(5) . . ?
F4 C23 C22 119.8(5) . . ?
F4 C23 C24 120.2(5) . . ?
C24 C23 C22 120.1(5) . . ?
F5 C24 C19 118.3(5) . . ?
F5 C24 C23 117.7(4) . . ?
C23 C24 C19 123.9(4) . . ?
C26 C25 C30 109.6(12) . . ?
C26 C25 B1 129.1(11) . . ?
C30 C25 B1 121.3(11) . . ?
C26B C25B C30B 120.0 . . ?
C26B C25B B1 125.4(7) . . ?
C30B C25B B1 113.8(7) . . ?
F6B C26B C25B 120.8(8) . . ?
F6B C26B C27B 118.7(8) . . ?
C25B C26B C27B 120.0 . . ?
F7B C27B C26B 118.7(8) . . ?
F7B C27B C28B 121.2(8) . . ?
C28B C27B C26B 120.0 . . ?
F8B C28B C27B 118.6(7) . . ?
F8B C28B C29B 121.3(7) . . ?
C29B C28B C27B 120.0 . . ?
F9B C29B C28B 117.1(8) . . ?
F9B C29B C30B 122.9(8) . . ?
C28B C29B C30B 120.0 . . ?
F10B C30B C25B 123.6(9) . . ?
F10B C30B C29B 116.4(9) . . ?
C29B C30B C25B 120.0 . . ?
C25 C26 F6 120.1(11) . . ?
C25 C26 C27 126.8(13) . . ?
C27 C26 F6 113.1(11) . . ?
F7 C27 C26 123.6(12) . . ?
C28 C27 F7 117.6(9) . . ?
C28 C27 C26 118.7(10) . . ?
F8 C28 C29 117.1(12) . . ?
C27 C28 F8 122.2(12) . . ?
C27 C28 C29 120.6(9) . . ?
F9 C29 C28 123.4(11) . . ?
F9 C29 C30 120.9(12) . . ?
C28 C29 C30 115.7(11) . . ?
F10 C30 C29 113.7(12) . . ?
C25 C30 F10 118.2(11) . . ?
C25 C30 C29 128.1(12) . . ?
N1 C31 H31 119.4 . . ?
N1 C31 C32 121.2(4) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(4) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.5(4) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.4(5) . . ?
C35 C34 H34 120.3 . . ?
N1 C35 C34 121.8(4) . . ?
N1 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C37 C36 C41 114.6(3) . . ?
C37 C36 B2 126.3(4) . . ?
C41 C36 B2 118.9(4) . . ?
F11 C37 C36 120.4(3) . . ?
F11 C37 C38 114.9(4) . . ?
C36 C37 C38 124.7(4) . . ?
F12 C38 C37 121.7(5) . . ?
F12 C38 C39 120.3(4) . . ?
C37 C38 C39 118.0(4) . . ?
F13 C39 C38 119.6(5) . . ?
F13 C39 C40 120.7(5) . . ?
C40 C39 C38 119.6(4) . . ?
F14 C40 C39 119.7(4) . . ?
F14 C40 C41 119.7(5) . . ?
C39 C40 C41 120.6(4) . . ?
F15 C41 C36 120.7(3) . . ?
F15 C41 C40 116.8(4) . . ?
C40 C41 C36 122.5(4) . . ?
C43 C42 C47 113.6(4) . . ?
C43 C42 B2 124.8(3) . . ?
C47 C42 B2 120.7(4) . . ?
F16 C43 C42 121.2(4) . . ?
F16 C43 C44 114.8(3) . . ?
C42 C43 C44 124.1(4) . . ?
F17 C44 C43 120.7(4) . . ?
F17 C44 C45 119.9(4) . . ?
C45 C44 C43 119.4(4) . . ?
F18 C45 C44 120.0(4) . . ?
F18 C45 C46 121.0(4) . . ?
C46 C45 C44 119.0(4) . . ?
F19 C46 C45 119.5(4) . . ?
F19 C46 C47 120.4(4) . . ?
C45 C46 C47 120.0(4) . . ?
F20 C47 C42 119.1(4) . . ?
F20 C47 C46 117.1(3) . . ?
C46 C47 C42 123.8(4) . . ?
N2 C48 H48 118.8 . . ?
N2 C48 C49 122.3(4) . . ?
C49 C48 H48 118.8 . . ?
C48 C49 H49 120.9 . . ?
C50 C49 C48 118.3(4) . . ?
C50 C49 H49 120.9 . . ?
C49 C50 H50 120.3 . . ?
C51 C50 C49 119.3(4) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 120.3 . . ?
C50 C51 C52 119.4(4) . . ?
C52 C51 H51 120.3 . . ?
N2 C52 C51 121.0(4) . . ?
N2 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
N1 B1 C19 111.3(3) . . ?
N1 B1 C25B 104.0(7) . . ?
C16 B1 N1 109.4(4) . . ?
C16 B1 C19 109.1(4) . . ?
C16 B1 C25 106.9(7) . . ?
C16 B1 C25B 106.8(7) . . ?
C19 B1 C25B 115.9(5) . . ?
C25 B1 N1 108.3(8) . . ?
C25 B1 C19 111.7(7) . . ?
N2 B2 C36 102.9(3) . . ?
N2 B2 C42 108.8(3) . . ?
C18 B2 N2 109.4(3) . . ?
C18 B2 C36 115.3(4) . . ?
C18 B2 C42 104.5(3) . . ?
C42 B2 C36 115.8(3) . . ?
C54 C53 H53 120.3 . . ?
C54 C53 C58 119.4(4) . . ?
C58 C53 H53 120.3 . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.7(5) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 120.2 . . ?
C56 C55 C54 119.6(5) . . ?
C56 C55 H55 120.2 . . ?
C55 C56 H56 119.7 . . ?
C57 C56 C55 120.6(4) . . ?
C57 C56 H56 119.7 . . ?
C56 C57 H57 120.1 . . ?
C56 C57 C58 119.9(5) . . ?
C58 C57 H57 120.1 . . ?
C53 C58 C57 119.9(5) . . ?
C53 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?

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
F1 C20 C21 F2 0.1(6) . . . . ?
F1 C20 C21 C22 -179.5(4) . . . . ?
F2 C21 C22 F3 1.0(6) . . . . ?
F2 C21 C22 C23 -179.1(4) . . . . ?
F3 C22 C23 F4 -0.5(7) . . . . ?
F3 C22 C23 C24 179.4(4) . . . . ?
F4 C23 C24 F5 1.0(6) . . . . ?
F4 C23 C24 C19 179.2(4) . . . . ?
F6 C26 C27 F7 -4.1(18) . . . . ?
F6 C26 C27 C28 -179.7(13) . . . . ?
F6B C26B C27B F7B -3.0(15) . . . . ?
F6B C26B C27B C28B 172.3(13) . . . . ?
F7 C27 C28 F8 2(2) . . . . ?
F7 C27 C28 C29 178.3(12) . . . . ?
F7B C27B C28B F8B -3.8(15) . . . . ?
F7B C27B C28B C29B 175.1(12) . . . . ?
F8 C28 C29 F9 2.8(19) . . . . ?
F8 C28 C29 C30 -178.5(15) . . . . ?
F8B C28B C29B F9B -1.7(16) . . . . ?
F8B C28B C29B C30B 178.9(15) . . . . ?
F9 C29 C30 F10 0.8(18) . . . . ?
F9 C29 C30 C25 180.0(14) . . . . ?
F9B C29B C30B F10B 1.8(16) . . . . ?
F9B C29B C30B C25B -179.4(13) . . . . ?
F11 C37 C38 F12 -2.9(6) . . . . ?
F11 C37 C38 C39 177.9(4) . . . . ?
F12 C38 C39 F13 0.2(7) . . . . ?
F12 C38 C39 C40 179.2(4) . . . . ?
F13 C39 C40 F14 -0.7(7) . . . . ?
F13 C39 C40 C41 -179.0(4) . . . . ?
F14 C40 C41 F15 3.0(6) . . . . ?
F14 C40 C41 C36 -179.5(4) . . . . ?
F16 C43 C44 F17 2.0(5) . . . . ?
F16 C43 C44 C45 -177.1(3) . . . . ?
F17 C44 C45 F18 -2.8(6) . . . . ?
F17 C44 C45 C46 179.1(4) . . . . ?
F18 C45 C46 F19 1.1(6) . . . . ?
F18 C45 C46 C47 -176.8(4) . . . . ?
F19 C46 C47 F20 -0.9(5) . . . . ?
F19 C46 C47 C42 -179.1(3) . . . . ?
N1 C31 C32 C33 -0.1(7) . . . . ?
N2 C48 C49 C50 0.1(6) . . . . ?
C1 C2 C3 C4 178.9(4) . . . . ?
C1 C2 C11 C10 179.1(4) . . . . ?
C1 C2 C11 C12 -2.6(6) . . . . ?
C2 C1 C14 C13 -0.8(7) . . . . ?
C2 C3 C4 C5 -176.9(4) . . . . ?
C2 C3 C4 C9 3.1(6) . . . . ?
C2 C11 C12 C13 0.9(7) . . . . ?
C3 C2 C11 C10 -1.2(6) . . . . ?
C3 C2 C11 C12 177.2(4) . . . . ?
C3 C4 C5 C6 -179.4(4) . . . . ?
C3 C4 C5 C17 3.8(6) . . . . ?
C3 C4 C9 C8 179.0(4) . . . . ?
C3 C4 C9 C10 -3.2(6) . . . . ?
C4 C5 C6 C7 1.0(7) . . . . ?
C4 C9 C10 C11 1.1(6) . . . . ?
C5 C4 C9 C8 -1.0(6) . . . . ?
C5 C4 C9 C10 176.8(4) . . . . ?
C5 C6 C7 C8 -2.2(7) . . . . ?
C6 C7 C8 C9 1.7(7) . . . . ?
C7 C8 C9 C4 -0.1(7) . . . . ?
C7 C8 C9 C10 -177.9(4) . . . . ?
C8 C9 C10 C11 179.0(4) . . . . ?
C9 C4 C5 C6 0.6(6) . . . . ?
C9 C4 C5 C17 -176.2(4) . . . . ?
C9 C10 C11 C2 1.0(7) . . . . ?
C9 C10 C11 C12 -177.3(4) . . . . ?
C10 C11 C12 C13 179.2(4) . . . . ?
C11 C2 C3 C4 -0.9(6) . . . . ?
C11 C12 C13 C14 0.9(7) . . . . ?
C12 C13 C14 C1 -1.0(7) . . . . ?
C14 C1 C2 C3 -177.2(4) . . . . ?
C14 C1 C2 C11 2.6(6) . . . . ?
C15 C1 C2 C3 4.8(7) . . . . ?
C15 C1 C2 C11 -175.5(4) . . . . ?
C15 C1 C14 C13 177.3(4) . . . . ?
C17 C5 C6 C7 177.8(4) . . . . ?
C19 C20 C21 F2 -179.8(4) . . . . ?
C19 C20 C21 C22 0.6(6) . . . . ?
C20 C19 C24 F5 179.8(3) . . . . ?
C20 C19 C24 C23 1.6(6) . . . . ?
C20 C19 B1 N1 -2.8(5) . . . . ?
C20 C19 B1 C16 118.0(4) . . . . ?
C20 C19 B1 C25 -124.1(9) . . . . ?
C20 C19 B1 C25B -121.4(9) . . . . ?
C20 C21 C22 F3 -179.3(4) . . . . ?
C20 C21 C22 C23 0.5(6) . . . . ?
C21 C22 C23 F4 179.7(4) . . . . ?
C21 C22 C23 C24 -0.4(7) . . . . ?
C22 C23 C24 F5 -178.9(4) . . . . ?
C22 C23 C24 C19 -0.7(7) . . . . ?
C24 C19 C20 F1 178.5(3) . . . . ?
C24 C19 C20 C21 -1.6(6) . . . . ?
C24 C19 B1 N1 -179.9(3) . . . . ?
C24 C19 B1 C16 -59.1(5) . . . . ?
C24 C19 B1 C25 58.8(9) . . . . ?
C24 C19 B1 C25B 61.5(9) . . . . ?
C25 C26 C27 F7 175.2(15) . . . . ?
C25 C26 C27 C28 -0.4(18) . . . . ?
C25B C26B C27B F7B -175.2(12) . . . . ?
C25B C26B C27B C28B 0.0 . . . . ?
C26B C25B C30B F10B 178.6(15) . . . . ?
C26B C25B C30B C29B 0.0 . . . . ?
C26B C25B B1 N1 -126.5(10) . . . . ?
C26B C25B B1 C16 117.8(10) . . . . ?
C26B C25B B1 C19 -4.0(13) . . . . ?
C26B C27B C28B F8B -178.9(14) . . . . ?
C26B C27B C28B C29B 0.0 . . . . ?
C27B C28B C29B F9B 179.5(12) . . . . ?
C27B C28B C29B C30B 0.0 . . . . ?
C28B C29B C30B F10B -178.7(14) . . . . ?
C28B C29B C30B C25B 0.0 . . . . ?
C30B C25B C26B F6B -172.1(14) . . . . ?
C30B C25B C26B C27B 0.0 . . . . ?
C30B C25B B1 N1 63.8(9) . . . . ?
C30B C25B B1 C16 -52.0(10) . . . . ?
C30B C25B B1 C19 -173.7(6) . . . . ?
C26 C25 C30 F10 172.6(14) . . . . ?
C26 C25 C30 C29 -6.4(17) . . . . ?
C26 C25 B1 N1 -110.7(16) . . . . ?
C26 C25 B1 C16 131.5(15) . . . . ?
C26 C25 B1 C19 12.3(19) . . . . ?
C26 C27 C28 F8 178.3(15) . . . . ?
C26 C27 C28 C29 -5.8(16) . . . . ?
C27 C28 C29 F9 -173.4(14) . . . . ?
C27 C28 C29 C30 5.3(16) . . . . ?
C28 C29 C30 F10 -177.9(13) . . . . ?
C28 C29 C30 C25 1.2(18) . . . . ?
C30 C25 C26 F6 -174.7(13) . . . . ?
C30 C25 C26 C27 6.0(17) . . . . ?
C30 C25 B1 N1 68.9(12) . . . . ?
C30 C25 B1 C16 -48.9(14) . . . . ?
C30 C25 B1 C19 -168.1(10) . . . . ?
C31 N1 C35 C34 -0.6(7) . . . . ?
C31 N1 B1 C16 162.8(4) . . . . ?
C31 N1 B1 C19 -76.6(5) . . . . ?
C31 N1 B1 C25 46.6(8) . . . . ?
C31 N1 B1 C25B 48.9(7) . . . . ?
C31 C32 C33 C34 -0.9(7) . . . . ?
C32 C33 C34 C35 1.2(7) . . . . ?
C33 C34 C35 N1 -0.4(7) . . . . ?
C35 N1 C31 C32 0.9(7) . . . . ?
C35 N1 B1 C16 -16.6(6) . . . . ?
C35 N1 B1 C19 104.1(4) . . . . ?
C35 N1 B1 C25 -132.7(7) . . . . ?
C35 N1 B1 C25B -130.4(6) . . . . ?
C36 C37 C38 F12 179.5(4) . . . . ?
C36 C37 C38 C39 0.3(7) . . . . ?
C37 C36 C41 F15 177.3(4) . . . . ?
C37 C36 C41 C40 -0.1(6) . . . . ?
C37 C36 B2 N2 -95.4(5) . . . . ?
C37 C36 B2 C18 145.5(4) . . . . ?
C37 C36 B2 C42 23.1(6) . . . . ?
C37 C38 C39 F13 179.4(4) . . . . ?
C37 C38 C39 C40 -1.5(7) . . . . ?
C38 C39 C40 F14 -179.7(4) . . . . ?
C38 C39 C40 C41 2.0(7) . . . . ?
C39 C40 C41 F15 -178.6(4) . . . . ?
C39 C40 C41 C36 -1.1(7) . . . . ?
C41 C36 C37 F11 -177.0(4) . . . . ?
C41 C36 C37 C38 0.5(6) . . . . ?
C41 C36 B2 N2 78.3(5) . . . . ?
C41 C36 B2 C18 -40.7(5) . . . . ?
C41 C36 B2 C42 -163.2(4) . . . . ?
C42 C43 C44 F17 -178.6(3) . . . . ?
C42 C43 C44 C45 2.3(6) . . . . ?
C43 C42 C47 F20 -176.7(3) . . . . ?
C43 C42 C47 C46 1.4(6) . . . . ?
C43 C42 B2 N2 -26.3(5) . . . . ?
C43 C42 B2 C18 90.5(4) . . . . ?
C43 C42 B2 C36 -141.5(4) . . . . ?
C43 C44 C45 F18 176.3(4) . . . . ?
C43 C44 C45 C46 -1.9(6) . . . . ?
C44 C45 C46 F19 179.3(4) . . . . ?
C44 C45 C46 C47 1.4(6) . . . . ?
C45 C46 C47 F20 177.0(3) . . . . ?
C45 C46 C47 C42 -1.2(6) . . . . ?
C47 C42 C43 F16 177.4(3) . . . . ?
C47 C42 C43 C44 -2.0(6) . . . . ?
C47 C42 B2 N2 165.1(3) . . . . ?
C47 C42 B2 C18 -78.1(4) . . . . ?
C47 C42 B2 C36 49.9(5) . . . . ?
C48 N2 C52 C51 1.2(6) . . . . ?
C48 N2 B2 C18 -176.5(3) . . . . ?
C48 N2 B2 C36 60.4(4) . . . . ?
C48 N2 B2 C42 -62.9(4) . . . . ?
C48 C49 C50 C51 1.1(6) . . . . ?
C49 C50 C51 C52 -1.2(7) . . . . ?
C50 C51 C52 N2 0.1(6) . . . . ?
C52 N2 C48 C49 -1.2(6) . . . . ?
C52 N2 B2 C18 2.5(5) . . . . ?
C52 N2 B2 C36 -120.6(4) . . . . ?
C52 N2 B2 C42 116.1(4) . . . . ?
B1 N1 C31 C32 -178.5(4) . . . . ?
B1 N1 C35 C34 178.7(4) . . . . ?
B1 C19 C20 F1 1.3(6) . . . . ?
B1 C19 C20 C21 -178.8(4) . . . . ?
B1 C19 C24 F5 -2.7(5) . . . . ?
B1 C19 C24 C23 179.1(4) . . . . ?
B1 C25 C26 F6 5(2) . . . . ?
B1 C25 C26 C27 -174.4(16) . . . . ?
B1 C25 C30 F10 -7.0(18) . . . . ?
B1 C25 C30 C29 173.9(16) . . . . ?
B1 C25B C26B F6B 18.8(13) . . . . ?
B1 C25B C26B C27B -169.1(15) . . . . ?
B1 C25B C30B F10B -11.0(13) . . . . ?
B1 C25B C30B C29B 170.3(13) . . . . ?
B2 N2 C48 C49 177.7(4) . . . . ?
B2 N2 C52 C51 -177.8(4) . . . . ?
B2 C36 C37 F11 -3.0(6) . . . . ?
B2 C36 C37 C38 174.5(4) . . . . ?
B2 C36 C41 F15 2.8(6) . . . . ?
B2 C36 C41 C40 -174.5(4) . . . . ?
B2 C42 C43 F16 8.1(6) . . . . ?
B2 C42 C43 C44 -171.2(4) . . . . ?
B2 C42 C47 F20 -7.0(5) . . . . ?
B2 C42 C47 C46 171.2(4) . . . . ?
C53 C54 C55 C56 0.9(7) . . . . ?
C54 C53 C58 C57 0.0(8) . . . . ?
C54 C55 C56 C57 -0.3(7) . . . . ?
C55 C56 C57 C58 -0.4(7) . . . . ?
C56 C57 C58 C53 0.6(8) . . . . ?
C58 C53 C54 C55 -0.7(8) . . . . ?

_olex2_date_sample_data_collection 2020-06-25
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.183
_oxdiff_exptl_absorpt_empirical_full_min 0.464
####################################################################### 
# 
# 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_3d
_database_code_depnum_ccdc_archive 'CCDC 2337389'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-03-04 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;

# was louis27

_audit_creation_date             2021-04-30
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H8 B2 F20'
_chemical_formula_sum            'C42 H8 B2 F20'
_chemical_formula_weight         914.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H8 B2 F20'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.8509(2)
_cell_length_b                   7.70443(10)
_cell_length_c                   22.3199(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.0176(10)
_cell_angle_gamma                90
_cell_volume                     3394.80(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30831
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.3360
_cell_measurement_theta_min      2.7820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.629
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.102a (Rigaku Oxford Diffraction, 2021)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1800
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.0180
1 0 1 0.0180
1 -1 -1 0.1456
2 -1 -2 0.1129
-1 1 1 0.1375
-1 0 1 0.1546
1 0 -1 0.1546
-9 -3 8 0.1745
1 5 -5 0.1427

_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.036
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0019 0.0009 -1.0027 -0.1083 0.0182 -0.0050
1.0019 -0.0009 1.0027 0.1083 -0.0182 0.0050
1.0019 -1.0030 -0.9990 -0.0250 -0.1883 0.1181
2.0067 -1.0032 -1.9989 -0.0248 -0.2729 0.0664
-1.0019 1.0030 0.9990 0.0250 0.1883 -0.1181
-1.0048 0.0003 0.9999 -0.0002 0.0846 0.0517
1.0048 -0.0003 -0.9999 0.0002 -0.0846 -0.0517
-8.5962 -2.7159 8.3599 -0.0803 0.4355 0.8966
1.4116 4.7342 -4.5359 -0.0505 0.2681 -0.9621

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            56830
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.370
_diffrn_reflns_theta_min         2.835
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  33.00   1.00    1.00    --  -38.50  37.00 -90.00   27
  2  ω   -101.00 -69.00   1.00    1.00    --  -38.50 -57.00-120.00   32
  3  ω    -51.00 -10.00   1.00    1.00    --  -38.50 125.00 -60.00   41
  4  ω    -85.00 -10.00   1.00    1.00    --  -38.50 125.00  30.00   75
  5  ω    -58.00   0.00   1.00    1.00    --  -38.50  37.00 -90.00   58
  6  ω    -47.00 -14.00   1.00    1.00    --  -38.50 -57.00-120.00   33
  7  ω    -48.00  13.00   1.00    1.00    --  -38.50  57.00-180.00   61
  8  ω     23.00 114.00   1.00    1.00    --   42.70  37.00-150.00   91
  9  ω     12.00  37.00   1.00    1.00    --   42.70  78.00-172.62   25
 10  ω     15.00  42.00   1.00    1.00    --   42.70  76.00-138.67   27
 11  ω     23.00 111.00   1.00    1.00    --   42.70  37.00 -60.00   88
 12  ω     12.00  41.00   1.00    1.00    --   42.70  79.00   9.58   29
 13  ω     13.00  41.00   1.00    1.00    --   42.70  81.00  59.99   28
 14  ω     51.00 103.00   1.00    1.00    --   42.70  69.00 -14.69   52
 15  ω     24.00 114.00   1.00    1.00    --   42.70  37.00  90.00   90
 16  ω     20.00  47.00   1.00    1.00    --   42.70  57.00 120.00   27
 17  ω     61.00 107.00   1.00    1.00    --   42.70  57.00 120.00   46
 18  ω     12.00  39.00   1.00    1.00    --   42.70  78.00 139.01   27
 19  ω     12.00  41.00   1.00    1.00    --   42.70  79.00 -97.57   29
 20  ω      7.00  74.00   1.00    1.00    --   42.70 -99.00 -60.00   67
 21  ω     17.00  45.00   1.00    1.00    --   42.70  69.00 -14.69   28
 22  ω     83.00 110.00   1.00    2.16    --  111.00  70.00 130.04   27
 23  ω    134.00 177.00   1.00    2.16    --  111.00  67.00 -45.86   43
 24  ω     84.00 171.00   1.00    2.16    --  111.00  66.00   3.29   87
 25  ω     34.00 107.00   1.00    2.16    --  111.00-100.00  99.56   73
 26  ω    129.00 178.00   1.00    2.16    --  111.00  68.00 152.60   49
 27  ω     40.00 107.00   1.00    2.16    --  111.00 -77.00 120.00   67
 28  ω    136.00 163.00   1.00    2.16    --  111.00  61.00-150.00   27
 29  ω     85.00 178.00   1.00    2.16    --  111.00  61.00-120.00   93
 30  ω     86.00 111.00   1.00    2.16    --  111.00  61.00   0.00   25
 31  ω     83.00 110.00   1.00    2.16    --  111.00  67.00 -45.86   27
 32  ω     83.00 109.00   1.00    2.16    --  111.00  68.00 152.60   26
 33  ω     85.00 113.00   1.00    2.16    --  111.00  61.00  60.00   28
 34  ω     53.00 123.00   1.00    2.16    --  111.00-138.00  24.44   70
 35  ω     87.00 113.00   1.00    2.16    --  111.00  50.00  37.82   26
 36  ω     83.00 109.00   1.00    2.16    --  111.00  70.00-168.44   26
 37  ω     85.00 111.00   1.00    2.16    --  111.00  62.00  -5.81   26
 38  ω     83.00 111.00   1.00    2.16    --  111.00  68.00 -84.22   28
 39  ω     88.00 122.00   1.00    2.16    --  111.00  49.00  -4.99   34
 40  ω     85.00 112.00   1.00    2.16    --  111.00  61.00 120.00   27
 41  ω     85.00 178.00   1.00    2.16    --  111.00  61.00  76.21   93
 42  ω    139.00 178.00   1.00    2.16    --  111.00  61.00  90.00   39
 43  ω     89.00 131.00   1.00    2.16    --  111.00  45.00-120.00   42
 44  ω     89.00 116.00   1.00    2.16    --  111.00  45.00 -90.00   27
 45  ω     85.00 114.00   1.00    2.16    --  111.00  61.00  90.00   29
 46  ω     85.00 118.00   1.00    2.16    --  111.00  61.00-180.00   33
 47  ω    120.00 177.00   1.00    2.16    --  111.00  67.00 -93.16   57
 48  ω     85.00 111.00   1.00    2.16    --  111.00  61.00 -30.00   26
 49  ω     87.00 159.00   1.00    2.16    --  111.00  51.00-162.13   72
 50  ω     89.00 115.00   1.00    2.16    --  111.00  45.00 150.00   26
 51  ω     90.00 115.00   1.00    2.16    --  111.00  45.00 120.00   25
 52  ω     87.00 114.00   1.00    2.16    --  111.00  51.00 120.17   27
 53  ω     44.00 107.00   1.00    2.16    --  111.00 -94.00-120.00   63
 54  ω     85.00 111.00   1.00    2.16    --  111.00  61.00 -60.00   26
 55  ω    121.00 175.00   1.00    2.16    --  111.00  61.00 -60.00   54
 56  ω     85.00 112.00   1.00    2.16    --  111.00  61.00-150.00   27
 57  ω     44.00 113.00   1.00    2.16    --  111.00-125.00  90.00   69
 58  ω     83.00 109.00   1.00    2.16    --  111.00  67.00 -93.16   26
 59  ω    102.00 141.00   1.00    2.16    --  111.00 -77.00 -90.00   39
 60  ω     44.00  79.00   1.00    2.16    --  111.00 -77.00 -90.00   35
 61  ω    142.00 177.00   1.00    2.16    --  111.00  66.00  41.44   35
 62  ω     85.00 112.00   1.00    2.16    --  111.00  61.00 150.00   27
 63  ω     86.00 113.00   1.00    2.16    --  111.00  55.00 -37.93   27
 64  ω     84.00 113.00   1.00    2.16    --  111.00  66.00  41.44   29
 65  ω     42.00 113.00   1.00    2.16    --  111.00-125.00-120.00   71
 66  ω     85.00 108.00   1.00    2.16    --  111.00  61.00  30.00   23
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0540217000
_diffrn_orient_matrix_UB_12      0.0250415000
_diffrn_orient_matrix_UB_13      0.0540821000
_diffrn_orient_matrix_UB_21      -0.0512279000
_diffrn_orient_matrix_UB_22      0.1035979000
_diffrn_orient_matrix_UB_23      0.0330791000
_diffrn_orient_matrix_UB_31      -0.0233829000
_diffrn_orient_matrix_UB_32      -0.1692057000
_diffrn_orient_matrix_UB_33      0.0282327000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6380
_reflns_number_total             7084
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.102a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.102a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.102a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7084
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+1.4503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0844
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.21055(4) 0.39197(12) 0.78371(4) 0.03221(19) Uani 1 1 d . . . . .
F2 F 0.11733(4) 0.35037(12) 0.85983(3) 0.0344(2) Uani 1 1 d . . . . .
F3 F -0.00001(4) 0.18076(12) 0.82444(4) 0.03340(19) Uani 1 1 d . . . . .
F4 F -0.02209(4) 0.04930(12) 0.71154(4) 0.03282(19) Uani 1 1 d . . . . .
F5 F 0.06994(4) 0.08541(11) 0.63424(3) 0.02743(17) Uani 1 1 d . . . . .
F6 F 0.08240(4) 0.42857(11) 0.59153(3) 0.02656(17) Uani 1 1 d . . . . .
F7 F 0.04821(4) 0.39623(11) 0.47272(3) 0.02976(18) Uani 1 1 d . . . . .
F8 F 0.12867(5) 0.21807(12) 0.40422(4) 0.0368(2) Uani 1 1 d . . . . .
F9 F 0.24386(4) 0.06310(11) 0.45574(4) 0.03203(19) Uani 1 1 d . . . . .
F10 F 0.27812(4) 0.08771(11) 0.57426(4) 0.02834(17) Uani 1 1 d . . . . .
F11 F 0.29958(4) 0.61208(12) 0.55804(3) 0.03065(18) Uani 1 1 d . . . . .
F12 F 0.19689(5) 0.76719(13) 0.60412(4) 0.0405(2) Uani 1 1 d . . . . .
F13 F 0.08189(5) 0.84658(13) 0.53277(5) 0.0453(2) Uani 1 1 d . . . . .
F14 F 0.06964(4) 0.76093(13) 0.41405(4) 0.0411(2) Uani 1 1 d . . . . .
F15 F 0.17017(4) 0.59905(11) 0.36705(3) 0.02929(18) Uani 1 1 d . . . . .
F16 F 0.27875(4) 0.80705(10) 0.34676(3) 0.02598(17) Uani 1 1 d . . . . .
F17 F 0.30546(4) 0.80092(11) 0.23179(4) 0.02960(18) Uani 1 1 d . . . . .
F18 F 0.34423(4) 0.50128(12) 0.18145(3) 0.03076(19) Uani 1 1 d . . . . .
F19 F 0.36360(5) 0.21011(11) 0.25009(4) 0.03336(19) Uani 1 1 d . . . . .
F20 F 0.34081(4) 0.21440(10) 0.36503(3) 0.02918(18) Uani 1 1 d . . . . .
C1 C 0.39963(6) 0.24238(17) 0.72448(6) 0.0216(2) Uani 1 1 d . . . . .
C2 C 0.44950(6) 0.22135(17) 0.68223(5) 0.0198(2) Uani 1 1 d . . . . .
C3 C 0.43609(6) 0.26409(16) 0.62135(5) 0.0199(2) Uani 1 1 d . . . . .
H3 H 0.393803 0.314961 0.607180 0.024 Uiso 1 1 calc R . . . .
C4 C 0.48398(6) 0.23308(16) 0.58096(5) 0.0185(2) Uani 1 1 d . . . . .
C5 C 0.47157(6) 0.27417(16) 0.51764(5) 0.0195(2) Uani 1 1 d . . . . .
C6 C 0.51916(6) 0.23338(17) 0.47898(5) 0.0217(2) Uani 1 1 d . . . . .
H6 H 0.510465 0.261361 0.437433 0.026 Uiso 1 1 calc R . . . .
C7 C 0.58054(6) 0.15071(17) 0.50023(6) 0.0219(2) Uani 1 1 d . . . . .
H7 H 0.612379 0.122290 0.472830 0.026 Uiso 1 1 calc R . . . .
C8 C 0.59444(6) 0.11133(16) 0.55990(6) 0.0207(2) Uani 1 1 d . . . . .
H8 H 0.636095 0.056577 0.573646 0.025 Uiso 1 1 calc R . . . .
C9 C 0.54710(6) 0.15148(16) 0.60198(5) 0.0188(2) Uani 1 1 d . . . . .
C10 C 0.56066(6) 0.11278(17) 0.66319(5) 0.0201(2) Uani 1 1 d . . . . .
H10 H 0.602774 0.060986 0.677341 0.024 Uiso 1 1 calc R . . . .
C11 C 0.51384(6) 0.14835(17) 0.70411(5) 0.0198(2) Uani 1 1 d . . . . .
C12 C 0.52825(6) 0.11214(18) 0.76699(5) 0.0226(3) Uani 1 1 d . . . . .
H12 H 0.571187 0.065880 0.781690 0.027 Uiso 1 1 calc R . . . .
C13 C 0.48121(6) 0.14303(18) 0.80629(6) 0.0243(3) Uani 1 1 d . . . . .
H13 H 0.492256 0.122534 0.848135 0.029 Uiso 1 1 calc R . . . .
C14 C 0.41618(6) 0.20541(18) 0.78477(6) 0.0242(3) Uani 1 1 d . . . . .
H14 H 0.383310 0.222192 0.812251 0.029 Uiso 1 1 calc R . . . .
C15 C 0.33150(6) 0.28281(18) 0.70268(6) 0.0235(3) Uani 1 1 d . . . . .
C16 C 0.27250(7) 0.29699(19) 0.68332(6) 0.0254(3) Uani 1 1 d . . . . .
C17 C 0.14468(6) 0.24573(17) 0.70410(6) 0.0214(2) Uani 1 1 d . . . . .
C18 C 0.15415(6) 0.30674(18) 0.76349(6) 0.0240(3) Uani 1 1 d . . . . .
C19 C 0.10631(7) 0.28689(19) 0.80385(6) 0.0254(3) Uani 1 1 d . . . . .
C20 C 0.04659(7) 0.20122(18) 0.78596(6) 0.0253(3) Uani 1 1 d . . . . .
C21 C 0.03517(6) 0.13548(18) 0.72825(6) 0.0243(3) Uani 1 1 d . . . . .
C22 C 0.08357(6) 0.15800(17) 0.68897(6) 0.0221(2) Uani 1 1 d . . . . .
C23 C 0.18125(6) 0.25788(17) 0.58878(6) 0.0210(2) Uani 1 1 d . . . . .
C24 C 0.12306(6) 0.33337(17) 0.55965(6) 0.0212(2) Uani 1 1 d . . . . .
C25 C 0.10455(6) 0.32012(17) 0.49856(6) 0.0231(3) Uani 1 1 d . . . . .
C26 C 0.14553(7) 0.22876(18) 0.46340(6) 0.0251(3) Uani 1 1 d . . . . .
C27 C 0.20430(7) 0.15255(17) 0.48977(6) 0.0241(3) Uani 1 1 d . . . . .
C28 C 0.22133(6) 0.16864(17) 0.55126(6) 0.0221(2) Uani 1 1 d . . . . .
C29 C 0.41017(6) 0.35557(17) 0.49374(5) 0.0210(2) Uani 1 1 d . . . . .
C30 C 0.35909(6) 0.42482(17) 0.47033(5) 0.0217(2) Uani 1 1 d . . . . .
C31 C 0.24179(6) 0.60425(17) 0.45922(6) 0.0217(2) Uani 1 1 d . . . . .
C32 C 0.24447(7) 0.64780(18) 0.52040(6) 0.0246(3) Uani 1 1 d . . . . .
C33 C 0.19169(8) 0.72863(19) 0.54511(6) 0.0299(3) Uani 1 1 d . . . . .
C34 C 0.13299(7) 0.76902(19) 0.50909(7) 0.0323(3) Uani 1 1 d . . . . .
C35 C 0.12713(7) 0.72632(19) 0.44877(7) 0.0297(3) Uani 1 1 d . . . . .
C36 C 0.18064(7) 0.64481(18) 0.42525(6) 0.0245(3) Uani 1 1 d . . . . .
C37 C 0.30994(6) 0.51192(17) 0.36222(5) 0.0201(2) Uani 1 1 d . . . . .
C38 C 0.30011(6) 0.65614(17) 0.32469(6) 0.0213(2) Uani 1 1 d . . . . .
C39 C 0.31299(6) 0.65550(18) 0.26500(6) 0.0232(3) Uani 1 1 d . . . . .
C40 C 0.33417(6) 0.50539(19) 0.23955(5) 0.0233(3) Uani 1 1 d . . . . .
C41 C 0.34429(6) 0.35824(18) 0.27450(6) 0.0238(3) Uani 1 1 d . . . . .
C42 C 0.33254(6) 0.36441(17) 0.33437(6) 0.0216(2) Uani 1 1 d . . . . .
B1 B 0.19982(7) 0.26980(19) 0.65926(6) 0.0218(3) Uani 1 1 d . . . . .
B2 B 0.30271(7) 0.51441(19) 0.43200(6) 0.0201(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C18 1.3350(16) . ?
F2 C19 1.3382(15) . ?
F3 C20 1.3360(14) . ?
F4 C21 1.3353(15) . ?
F5 C22 1.3451(15) . ?
F6 C24 1.3475(14) . ?
F7 C25 1.3387(15) . ?
F8 C26 1.3308(15) . ?
F9 C27 1.3392(14) . ?
F10 C28 1.3425(15) . ?
F11 C32 1.3363(16) . ?
F12 C33 1.3436(16) . ?
F13 C34 1.3334(16) . ?
F14 C35 1.3374(17) . ?
F15 C36 1.3410(15) . ?
F16 C38 1.3483(15) . ?
F17 C39 1.3432(15) . ?
F18 C40 1.3331(14) . ?
F19 C41 1.3379(16) . ?
F20 C42 1.3443(15) . ?
C1 C2 1.4462(16) . ?
C1 C14 1.3812(17) . ?
C1 C15 1.4229(18) . ?
C2 C3 1.3964(17) . ?
C2 C11 1.4336(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.3976(17) . ?
C4 C5 1.4440(16) . ?
C4 C9 1.4360(17) . ?
C5 C6 1.3807(17) . ?
C5 C29 1.4238(17) . ?
C6 H6 0.9500 . ?
C6 C7 1.4122(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.3657(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.4303(16) . ?
C9 C10 1.3967(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.3969(17) . ?
C11 C12 1.4302(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.3674(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.4135(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.2100(19) . ?
C16 B1 1.5005(19) . ?
C17 C18 1.4005(18) . ?
C17 C22 1.3987(18) . ?
C17 B1 1.5698(18) . ?
C18 C19 1.3843(18) . ?
C19 C20 1.379(2) . ?
C20 C21 1.3806(19) . ?
C21 C22 1.3777(17) . ?
C23 C24 1.3921(18) . ?
C23 C28 1.3951(17) . ?
C23 B1 1.5804(18) . ?
C24 C25 1.3782(18) . ?
C25 C26 1.3810(18) . ?
C26 C27 1.3814(19) . ?
C27 C28 1.3842(18) . ?
C29 C30 1.2144(19) . ?
C30 B2 1.5035(18) . ?
C31 C32 1.4017(18) . ?
C31 C36 1.3975(18) . ?
C31 B2 1.5698(18) . ?
C32 C33 1.3823(19) . ?
C33 C34 1.380(2) . ?
C34 C35 1.379(2) . ?
C35 C36 1.3840(19) . ?
C37 C38 1.3929(18) . ?
C37 C42 1.3920(18) . ?
C37 B2 1.5792(17) . ?
C38 C39 1.3826(18) . ?
C39 C40 1.374(2) . ?
C40 C41 1.3788(19) . ?
C41 C42 1.3813(17) . ?

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
C14 C1 C2 120.20(11) . . ?
C14 C1 C15 119.92(11) . . ?
C15 C1 C2 119.51(11) . . ?
C3 C2 C1 122.30(11) . . ?
C3 C2 C11 119.75(11) . . ?
C11 C2 C1 117.91(11) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.94(11) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 122.42(11) . . ?
C3 C4 C9 119.56(11) . . ?
C9 C4 C5 117.98(11) . . ?
C6 C5 C4 120.27(11) . . ?
C6 C5 C29 118.75(11) . . ?
C29 C5 C4 120.98(11) . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.03(11) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.45(11) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.85(11) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 119.41(11) . . ?
C10 C9 C4 119.03(11) . . ?
C10 C9 C8 121.57(11) . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.63(11) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C2 118.97(11) . . ?
C10 C11 C12 121.67(11) . . ?
C12 C11 C2 119.36(11) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.05(12) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.14(11) . . ?
C14 C13 H13 119.9 . . ?
C1 C14 C13 121.11(11) . . ?
C1 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C1 172.52(15) . . ?
C15 C16 B1 166.80(15) . . ?
C18 C17 B1 122.03(12) . . ?
C22 C17 C18 114.69(11) . . ?
C22 C17 B1 123.25(11) . . ?
F1 C18 C17 120.65(11) . . ?
F1 C18 C19 116.26(11) . . ?
C19 C18 C17 123.07(12) . . ?
F2 C19 C18 120.73(12) . . ?
F2 C19 C20 119.79(12) . . ?
C20 C19 C18 119.48(12) . . ?
F3 C20 C19 120.16(12) . . ?
F3 C20 C21 119.97(12) . . ?
C19 C20 C21 119.87(12) . . ?
F4 C21 C20 119.65(11) . . ?
F4 C21 C22 120.99(12) . . ?
C22 C21 C20 119.35(12) . . ?
F5 C22 C17 120.46(11) . . ?
F5 C22 C21 115.99(11) . . ?
C21 C22 C17 123.52(12) . . ?
C24 C23 C28 115.03(11) . . ?
C24 C23 B1 122.42(11) . . ?
C28 C23 B1 122.54(11) . . ?
F6 C24 C23 119.63(11) . . ?
F6 C24 C25 116.77(11) . . ?
C25 C24 C23 123.58(11) . . ?
F7 C25 C24 121.20(11) . . ?
F7 C25 C26 119.58(12) . . ?
C24 C25 C26 119.22(12) . . ?
F8 C26 C25 119.59(12) . . ?
F8 C26 C27 120.65(12) . . ?
C25 C26 C27 119.74(12) . . ?
F9 C27 C26 119.76(12) . . ?
F9 C27 C28 120.78(12) . . ?
C26 C27 C28 119.46(11) . . ?
F10 C28 C23 120.54(11) . . ?
F10 C28 C27 116.46(11) . . ?
C27 C28 C23 122.96(12) . . ?
C30 C29 C5 176.48(13) . . ?
C29 C30 B2 169.99(13) . . ?
C32 C31 B2 122.03(11) . . ?
C36 C31 C32 114.65(12) . . ?
C36 C31 B2 123.31(11) . . ?
F11 C32 C31 120.54(12) . . ?
F11 C32 C33 116.54(12) . . ?
C33 C32 C31 122.93(13) . . ?
F12 C33 C32 120.48(14) . . ?
F12 C33 C34 119.64(13) . . ?
C34 C33 C32 119.88(13) . . ?
F13 C34 C33 120.07(14) . . ?
F13 C34 C35 120.28(14) . . ?
C35 C34 C33 119.65(13) . . ?
F14 C35 C34 119.85(13) . . ?
F14 C35 C36 120.86(13) . . ?
C34 C35 C36 119.28(13) . . ?
F15 C36 C31 120.29(11) . . ?
F15 C36 C35 116.08(12) . . ?
C35 C36 C31 123.59(13) . . ?
C38 C37 B2 124.19(12) . . ?
C42 C37 C38 114.47(11) . . ?
C42 C37 B2 121.15(11) . . ?
F16 C38 C37 119.85(11) . . ?
F16 C38 C39 116.88(11) . . ?
C39 C38 C37 123.24(12) . . ?
F17 C39 C38 120.51(12) . . ?
F17 C39 C40 119.68(11) . . ?
C40 C39 C38 119.81(12) . . ?
F18 C40 C39 120.39(12) . . ?
F18 C40 C41 120.19(12) . . ?
C39 C40 C41 119.41(11) . . ?
F19 C41 C40 120.14(11) . . ?
F19 C41 C42 120.52(12) . . ?
C40 C41 C42 119.32(12) . . ?
F20 C42 C37 120.16(11) . . ?
F20 C42 C41 116.03(12) . . ?
C41 C42 C37 123.72(12) . . ?
C16 B1 C17 119.80(11) . . ?
C16 B1 C23 118.66(11) . . ?
C17 B1 C23 121.49(11) . . ?
C30 B2 C31 122.68(11) . . ?
C30 B2 C37 114.60(11) . . ?
C31 B2 C37 122.71(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C18 C19 F2 -0.20(19) . . . . ?
F1 C18 C19 C20 179.57(12) . . . . ?
F2 C19 C20 F3 -0.3(2) . . . . ?
F2 C19 C20 C21 -179.93(12) . . . . ?
F3 C20 C21 F4 -1.04(19) . . . . ?
F3 C20 C21 C22 179.79(12) . . . . ?
F4 C21 C22 F5 -1.32(19) . . . . ?
F4 C21 C22 C17 -179.46(12) . . . . ?
F6 C24 C25 F7 -1.07(19) . . . . ?
F6 C24 C25 C26 177.95(12) . . . . ?
F7 C25 C26 F8 0.3(2) . . . . ?
F7 C25 C26 C27 178.90(12) . . . . ?
F8 C26 C27 F9 -1.8(2) . . . . ?
F8 C26 C27 C28 178.70(12) . . . . ?
F9 C27 C28 F10 -1.23(18) . . . . ?
F9 C27 C28 C23 -178.88(12) . . . . ?
F11 C32 C33 F12 -0.22(19) . . . . ?
F11 C32 C33 C34 -179.74(12) . . . . ?
F12 C33 C34 F13 0.3(2) . . . . ?
F12 C33 C34 C35 -178.70(13) . . . . ?
F13 C34 C35 F14 -0.8(2) . . . . ?
F13 C34 C35 C36 -179.56(13) . . . . ?
F14 C35 C36 F15 -2.0(2) . . . . ?
F14 C35 C36 C31 -179.62(12) . . . . ?
F16 C38 C39 F17 1.24(17) . . . . ?
F16 C38 C39 C40 -179.29(11) . . . . ?
F17 C39 C40 F18 -3.12(18) . . . . ?
F17 C39 C40 C41 177.53(11) . . . . ?
F18 C40 C41 F19 -0.69(18) . . . . ?
F18 C40 C41 C42 -178.96(11) . . . . ?
F19 C41 C42 F20 -0.87(18) . . . . ?
F19 C41 C42 C37 -177.50(11) . . . . ?
C1 C2 C3 C4 -176.33(12) . . . . ?
C1 C2 C11 C10 174.51(12) . . . . ?
C1 C2 C11 C12 -4.85(18) . . . . ?
C2 C1 C14 C13 -1.4(2) . . . . ?
C2 C3 C4 C5 179.42(12) . . . . ?
C2 C3 C4 C9 1.84(19) . . . . ?
C2 C11 C12 C13 1.2(2) . . . . ?
C3 C2 C11 C10 -3.39(18) . . . . ?
C3 C2 C11 C12 177.24(12) . . . . ?
C3 C4 C5 C6 -176.84(12) . . . . ?
C3 C4 C5 C29 2.56(19) . . . . ?
C3 C4 C9 C8 176.60(12) . . . . ?
C3 C4 C9 C10 -3.22(18) . . . . ?
C4 C5 C6 C7 0.18(19) . . . . ?
C4 C9 C10 C11 1.29(19) . . . . ?
C5 C4 C9 C8 -1.09(17) . . . . ?
C5 C4 C9 C10 179.08(11) . . . . ?
C5 C6 C7 C8 -0.8(2) . . . . ?
C6 C7 C8 C9 0.52(19) . . . . ?
C7 C8 C9 C4 0.46(19) . . . . ?
C7 C8 C9 C10 -179.72(12) . . . . ?
C8 C9 C10 C11 -178.53(12) . . . . ?
C9 C4 C5 C6 0.78(18) . . . . ?
C9 C4 C5 C29 -179.82(11) . . . . ?
C9 C10 C11 C2 1.99(19) . . . . ?
C9 C10 C11 C12 -178.66(12) . . . . ?
C10 C11 C12 C13 -178.12(13) . . . . ?
C11 C2 C3 C4 1.48(19) . . . . ?
C11 C12 C13 C14 2.5(2) . . . . ?
C12 C13 C14 C1 -2.4(2) . . . . ?
C14 C1 C2 C3 -177.19(12) . . . . ?
C14 C1 C2 C11 4.96(19) . . . . ?
C15 C1 C2 C3 9.7(2) . . . . ?
C15 C1 C2 C11 -168.14(12) . . . . ?
C15 C1 C14 C13 171.68(13) . . . . ?
C15 C16 B1 C17 87.5(6) . . . . ?
C15 C16 B1 C23 -89.8(6) . . . . ?
C17 C18 C19 F2 -178.79(12) . . . . ?
C17 C18 C19 C20 1.0(2) . . . . ?
C18 C17 C22 F5 -176.60(11) . . . . ?
C18 C17 C22 C21 1.45(19) . . . . ?
C18 C17 B1 C16 22.9(2) . . . . ?
C18 C17 B1 C23 -159.90(12) . . . . ?
C18 C19 C20 F3 179.88(12) . . . . ?
C18 C19 C20 C21 0.3(2) . . . . ?
C19 C20 C21 F4 178.54(12) . . . . ?
C19 C20 C21 C22 -0.6(2) . . . . ?
C20 C21 C22 F5 177.83(12) . . . . ?
C20 C21 C22 C17 -0.3(2) . . . . ?
C22 C17 C18 F1 179.68(12) . . . . ?
C22 C17 C18 C19 -1.79(19) . . . . ?
C22 C17 B1 C16 -155.12(13) . . . . ?
C22 C17 B1 C23 22.1(2) . . . . ?
C23 C24 C25 F7 -179.57(12) . . . . ?
C23 C24 C25 C26 -0.6(2) . . . . ?
C24 C23 C28 F10 -178.80(11) . . . . ?
C24 C23 C28 C27 -1.24(19) . . . . ?
C24 C23 B1 C16 -140.48(13) . . . . ?
C24 C23 B1 C17 42.24(19) . . . . ?
C24 C25 C26 F8 -178.76(12) . . . . ?
C24 C25 C26 C27 -0.1(2) . . . . ?
C25 C26 C27 F9 179.62(12) . . . . ?
C25 C26 C27 C28 0.1(2) . . . . ?
C26 C27 C28 F10 178.30(12) . . . . ?
C26 C27 C28 C23 0.7(2) . . . . ?
C28 C23 C24 F6 -177.26(11) . . . . ?
C28 C23 C24 C25 1.20(19) . . . . ?
C28 C23 B1 C16 40.59(19) . . . . ?
C28 C23 B1 C17 -136.69(13) . . . . ?
C29 C5 C6 C7 -179.24(12) . . . . ?
C29 C30 B2 C31 -160.3(7) . . . . ?
C29 C30 B2 C37 19.3(8) . . . . ?
C31 C32 C33 F12 179.87(12) . . . . ?
C31 C32 C33 C34 0.3(2) . . . . ?
C32 C31 C36 F15 -175.55(11) . . . . ?
C32 C31 C36 C35 1.9(2) . . . . ?
C32 C31 B2 C30 17.4(2) . . . . ?
C32 C31 B2 C37 -162.16(12) . . . . ?
C32 C33 C34 F13 179.82(13) . . . . ?
C32 C33 C34 C35 0.8(2) . . . . ?
C33 C34 C35 F14 178.18(13) . . . . ?
C33 C34 C35 C36 -0.6(2) . . . . ?
C34 C35 C36 F15 176.69(12) . . . . ?
C34 C35 C36 C31 -0.9(2) . . . . ?
C36 C31 C32 F11 178.45(12) . . . . ?
C36 C31 C32 C33 -1.65(19) . . . . ?
C36 C31 B2 C30 -161.57(13) . . . . ?
C36 C31 B2 C37 18.8(2) . . . . ?
C37 C38 C39 F17 -176.95(11) . . . . ?
C37 C38 C39 C40 2.53(19) . . . . ?
C38 C37 C42 F20 -176.78(10) . . . . ?
C38 C37 C42 C41 -0.29(18) . . . . ?
C38 C37 B2 C30 -134.11(13) . . . . ?
C38 C37 B2 C31 45.51(18) . . . . ?
C38 C39 C40 F18 177.39(11) . . . . ?
C38 C39 C40 C41 -1.95(18) . . . . ?
C39 C40 C41 F19 178.65(11) . . . . ?
C39 C40 C41 C42 0.38(19) . . . . ?
C40 C41 C42 F20 177.40(11) . . . . ?
C40 C41 C42 C37 0.8(2) . . . . ?
C42 C37 C38 F16 -179.50(10) . . . . ?
C42 C37 C38 C39 -1.36(18) . . . . ?
C42 C37 B2 C30 40.50(17) . . . . ?
C42 C37 B2 C31 -139.88(13) . . . . ?
B1 C17 C18 F1 1.5(2) . . . . ?
B1 C17 C18 C19 -179.93(13) . . . . ?
B1 C17 C22 F5 1.51(19) . . . . ?
B1 C17 C22 C21 179.56(13) . . . . ?
B1 C23 C24 F6 3.73(19) . . . . ?
B1 C23 C24 C25 -177.80(12) . . . . ?
B1 C23 C28 F10 0.20(19) . . . . ?
B1 C23 C28 C27 177.76(12) . . . . ?
B2 C31 C32 F11 -0.63(19) . . . . ?
B2 C31 C32 C33 179.27(13) . . . . ?
B2 C31 C36 F15 3.5(2) . . . . ?
B2 C31 C36 C35 -179.00(13) . . . . ?
B2 C37 C38 F16 -4.56(18) . . . . ?
B2 C37 C38 C39 173.57(12) . . . . ?
B2 C37 C42 F20 8.11(18) . . . . ?
B2 C37 C42 C41 -175.39(12) . . . . ?

_olex2_date_sample_data_collection 2021-04-30
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.414
_oxdiff_exptl_absorpt_empirical_full_min 0.824
####################################################################### 
# 
# 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_3ax2Py
_database_code_depnum_ccdc_archive 'CCDC 2337392'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-03-04 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;

# was louis20_b
_audit_creation_date             2022-03-04
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H34 B2 N2'
_chemical_formula_sum            'C44 H34 B2 N2'
_chemical_formula_weight         612.35
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         C44H34B2N2
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.17085(16)
_cell_length_b                   18.4947(2)
_cell_length_c                   16.5929(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.4546(14)
_cell_angle_gamma                90
_cell_volume                     3359.85(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    37804
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.1320
_cell_measurement_theta_min      3.5810
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.921
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1288
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0140
1 0 0 0.0140
-1 5 -5 0.0617
-1 5 5 0.0685
1 -5 3 0.0623
1 -4 -5 0.0705

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_crystal_size_rad          0.050
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0042 0.0091 0.0106 0.1302 -0.0069 0.0542
1.0042 -0.0091 -0.0106 -0.1302 0.0069 -0.0542
-1.0109 5.0383 -5.0014 -0.0226 -0.1688 0.6472
-0.9754 5.0208 5.0264 0.0370 0.6163 0.1138
1.0038 -5.0348 2.9959 0.0107 0.0118 -0.5405
0.9776 -4.0167 -5.0260 -0.0616 -0.5702 -0.0485

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            65174
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.326
_diffrn_reflns_theta_min         2.717
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -15.00   1.00    7.50    --  -38.50 -19.00-120.00  101
  2  ω    -53.00  33.00   1.00    7.50    --  -38.50  37.00 -60.00   86
  3  ω    -57.00  19.00   1.00    7.50    --  -38.50  37.00-120.00   76
  4  ω    -58.00  31.00   1.00    7.50    --  -38.50  37.00  60.00   89
  5  ω     12.00  39.00   1.00    7.50    --   42.70  80.00 -17.54   27
  6  ω     13.00  40.00   1.00    7.50    --   42.70  77.00 -77.86   27
  7  ω     14.00 112.00   1.00    7.50    --   42.70  70.00 131.72   98
  8  ω     28.00  97.00   1.00    7.50    --   42.70-125.00 -30.00   69
  9  ω     21.00  92.00   1.00    7.50    --   42.70  51.00  10.00   71
 10  ω     13.00  38.00   1.00    7.50    --   42.70  77.00-165.55   25
 11  ω     12.00  42.00   1.00    7.50    --   42.70  82.00 103.72   30
 12  ω     13.00  42.00   1.00    7.50    --   42.70  80.00-136.67   29
 13  ω     75.00 103.00   1.00    7.50    --   42.70  57.00  90.00   28
 14  ω     22.00  75.00   1.00    7.50    --   42.70  37.00 -90.00   53
 15  ω     22.00  64.00   1.00    7.50    --   42.70  57.00 -60.00   42
 16  ω     11.00  38.00   1.00    7.50    --   42.70  81.00  34.29   27
 17  ω      7.00  67.00   1.00    7.50    --   42.70 -99.00 120.00   60
 18  ω     18.00  59.00   1.00    7.50    --   42.70  57.00  90.00   41
 19  ω     84.00 178.00   1.00   31.50    --  111.00  66.00 121.95   94
 20  ω     85.00 113.00   1.00   31.50    --  111.00  61.00 -65.58   28
 21  ω     85.00 112.00   1.00   31.50    --  111.00  62.00 141.26   27
 22  ω    128.00 155.00   1.00   31.50    --  111.00  61.00 -10.95   27
 23  ω     84.00 110.00   1.00   31.50    --  111.00  64.00  74.93   26
 24  ω     89.00 116.00   1.00   31.50    --  111.00  45.00 -30.00   27
 25  ω    134.00 176.00   1.00   31.50    --  111.00  64.00  74.93   42
 26  ω     87.00 154.00   1.00   31.50    --  111.00  53.00 -67.43   67
 27  ω     42.00  74.00   1.00   31.50    --  111.00-137.00 -92.37   32
 28  ω     95.00 122.00   1.00   31.50    --  111.00-137.00 -92.37   27
 29  ω     54.00 124.00   1.00   31.50    --  111.00-140.00 -36.18   70
 30  ω     59.00 113.00   1.00   31.50    --  111.00-125.00  30.00   54
 31  ω    125.00 176.00   1.00   31.50    --  111.00  65.00 -41.29   51
 32  ω     85.00 112.00   1.00   31.50    --  111.00  61.00 -10.95   27
 33  ω     86.00 113.00   1.00   31.50    --  111.00  58.00 -92.10   27
 34  ω     84.00 111.00   1.00   31.50    --  111.00  65.00 -41.29   27
 35  ω    117.00 145.00   1.00   31.50    --  111.00  58.00 168.29   28
 36  ω     86.00 174.00   1.00   31.50    --  111.00  55.00 178.69   88
 37  ω     86.00 114.00   1.00   31.50    --  111.00  58.00 168.29   28
 38  ω     56.00 137.00   1.00   31.50    --  111.00 -61.00   0.00   81
 39  ω     83.00 109.00   1.00   31.50    --  111.00  68.00  30.98   26
 40  ω     86.00 112.00   1.00   31.50    --  111.00  56.00  28.72   26
 41  ω     86.00 114.00   1.00   31.50    --  111.00  55.00  73.93   28
 42  ω     58.00 137.00   1.00   31.50    --  111.00 -61.00 120.00   79
 43  ω     86.00 176.00   1.00   31.50    --  111.00  61.00 -60.00   90
 44  ω     89.00 118.00   1.00   31.50    --  111.00  45.00 -90.00   29
 45  ω     85.00 112.00   1.00   31.50    --  111.00  61.00   0.00   27
 46  ω     90.00 115.00   1.00   31.50    --  111.00  45.00-150.00   25
 47  ω     44.00 113.00   1.00   31.50    --  111.00-125.00   0.00   69
 48  ω     85.00 111.00   1.00   31.50    --  111.00  61.00-120.00   26
 49  ω    121.00 177.00   1.00   31.50    --  111.00  61.00-120.00   56
 50  ω     85.00 115.00   1.00   31.50    --  111.00  61.00 120.00   30
 51  ω     85.00 178.00   1.00   31.50    --  111.00  61.00  60.00   93
 52  ω     85.00 112.00   1.00   31.50    --  111.00  61.00 -30.00   27
 53  ω     85.00 112.00   1.00   31.50    --  111.00  61.00  90.00   27
 54  ω     90.00 178.00   1.00   31.50    --  111.00  45.00  30.00   88
 55  ω     85.00 123.00   1.00   31.50    --  111.00  61.00 150.00   38
 56  ω     86.00 143.00   1.00   31.50    --  111.00  61.00 -90.00   57
 57  ω     83.00 175.00   1.00   31.50    --  111.00  70.00-160.15   92
 58  ω    151.00 176.00   1.00   31.50    --  111.00  71.00-146.18   25
 59  ω     83.00 110.00   1.00   31.50    --  111.00  69.00 175.00   27
 60  ω     82.00 108.00   1.00   31.50    --  111.00  71.00-146.18   26
 61  ω     42.00 112.00   1.00   31.50    --  111.00-125.00  60.00   70
 62  ω     36.00  61.00   1.00   31.50    --  111.00 -94.00  60.00   25
 63  ω     41.00 113.00   1.00   31.50    --  111.00-125.00-180.00   72
 64  ω     78.00 106.00   1.00   31.50    --  111.00 -94.00  60.00   28
 65  ω     84.00 114.00   1.00   31.50    --  111.00  64.00 -22.39   30
 66  ω     87.00 113.00   1.00   31.50    --  111.00  52.00  60.34   26
 67  ω     86.00 143.00   1.00   31.50    --  111.00  58.00 108.90   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1297677000
_diffrn_orient_matrix_UB_12      -0.0242056000
_diffrn_orient_matrix_UB_13      0.0063614000
_diffrn_orient_matrix_UB_21      0.0080896000
_diffrn_orient_matrix_UB_22      0.0458966000
_diffrn_orient_matrix_UB_23      0.0783473000
_diffrn_orient_matrix_UB_31      -0.0539496000
_diffrn_orient_matrix_UB_32      0.0651270000
_diffrn_orient_matrix_UB_33      -0.0528932000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                13520
_reflns_number_total             13796
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     42.10
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.4(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     891
_refine_ls_number_reflns         13796
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0880P)²+3.0439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.1800
_refine_special_details          
'Refined as a racemic twin BASF 0.4(7). Disorder of C61 to C68 over two sites (82:18)'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6(7)
 0.4(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C62B) = Uanis(C62A)
Uanis(C67B) = Uanis(C67A)
Uanis(C68A) = Uanis(C68B)
Uanis(C61A) = Uanis(C61B)
Uanis(C63A) = Uanis(C63B)
Uanis(C64A) = Uanis(C64B)
Uanis(C65B) = Uanis(C65A)
Uanis(C66B) = Uanis(C66A)
4. Others
 Sof(C61B)=Sof(H61C)=Sof(H61D)=Sof(C62B)=Sof(C63B)=Sof(H63B)=Sof(C64B)=
 Sof(H64B)=Sof(C65B)=Sof(H65B)=Sof(C66B)=Sof(H66B)=Sof(C67B)=Sof(C68B)=
 Sof(H68C)=Sof(H68D)=1-FVAR(1)
 Sof(C61A)=Sof(H61A)=Sof(H61B)=Sof(C62A)=Sof(C63A)=Sof(H63A)=Sof(C64A)=
 Sof(H64A)=Sof(C65A)=Sof(H65A)=Sof(C66A)=Sof(H66A)=Sof(C67A)=Sof(C68A)=
 Sof(H68A)=Sof(H68B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C24(H24A,H24B), C32(H32A,H32B), C39(H39A,H39B), C61A(H61A,
 H61B), C61B(H61C,H61D), C68A(H68A,H68B), C68B(H68C,H68D), C76(H76A,H76B),
 C83(H83A,H83B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13), C14(H14),
 C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29), C34(H34), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41),
 C42(H42), C43(H43), C44(H44), C47(H47), C50(H50), C51(H51), C52(H52), C54(H54),
  C56(H56), C57(H57), C58(H58), C63A(H63A), C63B(H63B), C64A(H64A), C64B(H64B),
 C65A(H65A), C65B(H65B), C66A(H66A), C66B(H66B), C69(H69), C70(H70), C71(H71),
 C72(H72), C73(H73), C78(H78), C79(H79), C80(H80), C81(H81), C84(H84), C85(H85),
  C86(H86), C87(H87), C88(H88)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2714(3) 0.7084(2) 0.2751(2) 0.0226(7) Uani 1 1 d . . . . .
N2 N 0.7046(3) 0.68405(18) 0.6524(2) 0.0200(6) Uani 1 1 d . . . . .
N3 N 0.4188(3) 0.2874(2) -0.0840(2) 0.0270(8) Uani 1 1 d . . . . .
N4 N 0.8615(3) 0.30866(19) 0.3000(2) 0.0218(7) Uani 1 1 d . . . . .
C1 C 0.0169(4) 0.5822(2) 0.4372(3) 0.0290(9) Uani 1 1 d . . . . .
C2 C 0.0595(4) 0.5524(2) 0.5178(3) 0.0262(9) Uani 1 1 d . . . . .
C3 C 0.1742(4) 0.5703(2) 0.5659(3) 0.0252(8) Uani 1 1 d . . . . .
H3 H 0.223245 0.605646 0.546450 0.030 Uiso 1 1 calc R . . . .
C4 C 0.2174(4) 0.5370(2) 0.6415(3) 0.0244(8) Uani 1 1 d . . . . .
C5 C 0.3408(4) 0.5472(2) 0.6865(3) 0.0259(9) Uani 1 1 d . . . . .
C6 C 0.3782(4) 0.5139(3) 0.7607(3) 0.0323(10) Uani 1 1 d . . . . .
H6 H 0.459042 0.521569 0.790373 0.039 Uiso 1 1 calc R . . . .
C7 C 0.2990(4) 0.4682(3) 0.7943(3) 0.0338(10) Uani 1 1 d . . . . .
H7 H 0.326635 0.446508 0.846579 0.041 Uiso 1 1 calc R . . . .
C8 C 0.1830(4) 0.4549(3) 0.7519(3) 0.0329(10) Uani 1 1 d . . . . .
H8 H 0.131146 0.423564 0.774700 0.039 Uiso 1 1 calc R . . . .
C9 C 0.1392(4) 0.4876(2) 0.6741(3) 0.0281(9) Uani 1 1 d . . . . .
C10 C 0.0250(4) 0.4705(2) 0.6259(3) 0.0305(9) Uani 1 1 d . . . . .
H10 H -0.027309 0.438604 0.647503 0.037 Uiso 1 1 calc R . . . .
C11 C -0.0146(4) 0.4989(2) 0.5469(3) 0.0280(9) Uani 1 1 d . . . . .
C12 C -0.1240(4) 0.4744(3) 0.4942(3) 0.0344(10) Uani 1 1 d . . . . .
H12 H -0.174256 0.439936 0.514011 0.041 Uiso 1 1 calc R . . . .
C13 C -0.1570(4) 0.5000(3) 0.4157(3) 0.0356(11) Uani 1 1 d . . . . .
H13 H -0.227204 0.480896 0.380170 0.043 Uiso 1 1 calc R . . . .
C14 C -0.0879(4) 0.5543(3) 0.3871(3) 0.0342(10) Uani 1 1 d . . . . .
H14 H -0.113079 0.572272 0.332765 0.041 Uiso 1 1 calc R . . . .
C15 C 0.0789(4) 0.6406(2) 0.4060(3) 0.0293(9) Uani 1 1 d . . . . .
C16 C 0.1263(4) 0.6894(3) 0.3740(3) 0.0300(9) Uani 1 1 d . . . . .
C17 C 0.0775(4) 0.7976(3) 0.2644(3) 0.0327(10) Uani 1 1 d . . . . .
H17A H 0.052585 0.773433 0.210423 0.039 Uiso 1 1 calc R . . . .
H17B H 0.004387 0.805457 0.288569 0.039 Uiso 1 1 calc R . . . .
C18 C 0.1415(4) 0.8677(3) 0.2558(2) 0.0282(9) Uani 1 1 d . . . . .
C19 C 0.1100(4) 0.9206(3) 0.1958(3) 0.0351(10) Uani 1 1 d . . . . .
H19 H 0.043518 0.912713 0.151155 0.042 Uiso 1 1 calc R . . . .
C20 C 0.1752(5) 0.9845(3) 0.2010(3) 0.0381(11) Uani 1 1 d . . . . .
H20 H 0.151867 1.020881 0.160457 0.046 Uiso 1 1 calc R . . . .
C21 C 0.2753(5) 0.9962(3) 0.2654(3) 0.0382(11) Uani 1 1 d . . . . .
H21 H 0.320959 1.039765 0.268236 0.046 Uiso 1 1 calc R . . . .
C22 C 0.3068(4) 0.9425(3) 0.3255(3) 0.0301(9) Uani 1 1 d . . . . .
H22 H 0.373908 0.950149 0.369775 0.036 Uiso 1 1 calc R . . . .
C23 C 0.2408(4) 0.8780(2) 0.3212(3) 0.0264(9) Uani 1 1 d . . . . .
C24 C 0.2598(4) 0.8149(2) 0.3796(2) 0.0234(8) Uani 1 1 d . . . . .
H24A H 0.228568 0.825618 0.430061 0.028 Uiso 1 1 calc R . . . .
H24B H 0.347339 0.801796 0.394919 0.028 Uiso 1 1 calc R . . . .
C25 C 0.2448(4) 0.7001(3) 0.1929(3) 0.0329(10) Uani 1 1 d . . . . .
H25 H 0.173228 0.722070 0.162294 0.039 Uiso 1 1 calc R . . . .
C26 C 0.3186(5) 0.6604(3) 0.1518(3) 0.0372(11) Uani 1 1 d . . . . .
H26 H 0.297555 0.654813 0.093751 0.045 Uiso 1 1 calc R . . . .
C27 C 0.4227(4) 0.6292(3) 0.1957(3) 0.0316(9) Uani 1 1 d . . . . .
H27 H 0.475460 0.602621 0.168236 0.038 Uiso 1 1 calc R . . . .
C28 C 0.4501(4) 0.6366(3) 0.2796(3) 0.0313(9) Uani 1 1 d . . . . .
H28 H 0.521115 0.614581 0.310997 0.038 Uiso 1 1 calc R . . . .
C29 C 0.3723(4) 0.6768(3) 0.3180(3) 0.0295(9) Uani 1 1 d . . . . .
H29 H 0.391095 0.682073 0.376144 0.035 Uiso 1 1 calc R . . . .
C30 C 0.4235(4) 0.5909(2) 0.6511(3) 0.0259(8) Uani 1 1 d . . . . .
C31 C 0.4944(4) 0.6244(2) 0.6187(3) 0.0252(8) Uani 1 1 d . . . . .
C32 C 0.5300(4) 0.7507(2) 0.5463(3) 0.0262(8) Uani 1 1 d . . . . .
H32A H 0.441706 0.747528 0.522084 0.031 Uiso 1 1 calc R . . . .
H32B H 0.542695 0.786663 0.591414 0.031 Uiso 1 1 calc R . . . .
C33 C 0.6037(4) 0.7696(2) 0.4817(2) 0.0250(8) Uani 1 1 d . . . . .
C34 C 0.6194(4) 0.8364(3) 0.4482(3) 0.0310(9) Uani 1 1 d . . . . .
H34 H 0.578673 0.877504 0.464249 0.037 Uiso 1 1 calc R . . . .
C35 C 0.6943(4) 0.8440(3) 0.3915(3) 0.0356(10) Uani 1 1 d . . . . .
H35 H 0.704359 0.890201 0.368801 0.043 Uiso 1 1 calc R . . . .
C36 C 0.7543(4) 0.7849(3) 0.3676(3) 0.0358(11) Uani 1 1 d . . . . .
H36 H 0.807041 0.790522 0.329595 0.043 Uiso 1 1 calc R . . . .
C37 C 0.7368(4) 0.7167(3) 0.3998(3) 0.0318(10) Uani 1 1 d . . . . .
H37 H 0.776715 0.675624 0.383068 0.038 Uiso 1 1 calc R . . . .
C38 C 0.6612(4) 0.7089(2) 0.4562(2) 0.0236(8) Uani 1 1 d . . . . .
C39 C 0.6271(4) 0.6401(2) 0.4968(3) 0.0260(8) Uani 1 1 d . . . . .
H39A H 0.697876 0.607165 0.511621 0.031 Uiso 1 1 calc R . . . .
H39B H 0.559206 0.614242 0.460858 0.031 Uiso 1 1 calc R . . . .
C40 C 0.8154(4) 0.6579(2) 0.6494(3) 0.0278(9) Uani 1 1 d . . . . .
H40 H 0.827780 0.634037 0.601088 0.033 Uiso 1 1 calc R . . . .
C41 C 0.9124(4) 0.6651(3) 0.7155(3) 0.0374(11) Uani 1 1 d . . . . .
H41 H 0.990010 0.645312 0.712842 0.045 Uiso 1 1 calc R . . . .
C42 C 0.8954(5) 0.7012(3) 0.7852(3) 0.0383(11) Uani 1 1 d . . . . .
H42 H 0.961163 0.707116 0.830709 0.046 Uiso 1 1 calc R . . . .
C43 C 0.7809(4) 0.7286(3) 0.7875(3) 0.0343(10) Uani 1 1 d . . . . .
H43 H 0.766967 0.753841 0.834617 0.041 Uiso 1 1 calc R . . . .
C44 C 0.6880(4) 0.7187(2) 0.7210(2) 0.0254(8) Uani 1 1 d . . . . .
H44 H 0.609131 0.736903 0.723107 0.030 Uiso 1 1 calc R . . . .
C45 C 0.1483(4) 0.4116(3) 0.0738(3) 0.0299(9) Uani 1 1 d . . . . .
C46 C 0.2016(4) 0.4397(2) 0.1549(2) 0.0239(8) Uani 1 1 d . . . . .
C47 C 0.3148(4) 0.4182(2) 0.1992(2) 0.0233(8) Uani 1 1 d . . . . .
H47 H 0.361843 0.385116 0.174621 0.028 Uiso 1 1 calc R . . . .
C48 C 0.3620(4) 0.4434(2) 0.2784(3) 0.0218(8) Uani 1 1 d . . . . .
C49 C 0.4801(4) 0.4226(2) 0.3252(3) 0.0237(8) Uani 1 1 d . . . . .
C50 C 0.5168(4) 0.4465(2) 0.4051(3) 0.0276(9) Uani 1 1 d . . . . .
H50 H 0.594643 0.432527 0.435436 0.033 Uiso 1 1 calc R . . . .
C51 C 0.4416(4) 0.4911(3) 0.4426(3) 0.0327(10) Uani 1 1 d . . . . .
H51 H 0.467267 0.504897 0.498553 0.039 Uiso 1 1 calc R . . . .
C52 C 0.3324(4) 0.5145(3) 0.3991(3) 0.0310(9) Uani 1 1 d . . . . .
H52 H 0.284086 0.546313 0.424359 0.037 Uiso 1 1 calc R . . . .
C53 C 0.2889(4) 0.4920(2) 0.3161(3) 0.0241(8) Uani 1 1 d . . . . .
C54 C 0.1772(4) 0.5155(2) 0.2712(3) 0.0269(9) Uani 1 1 d . . . . .
H54 H 0.130741 0.549160 0.295502 0.032 Uiso 1 1 calc R . . . .
C55 C 0.1315(4) 0.4911(2) 0.1917(3) 0.0255(8) Uani 1 1 d . . . . .
C56 C 0.0164(4) 0.5153(3) 0.1458(3) 0.0312(9) Uani 1 1 d . . . . .
H56 H -0.028783 0.550203 0.169352 0.037 Uiso 1 1 calc R . . . .
C57 C -0.0292(5) 0.4897(3) 0.0699(3) 0.0358(10) Uani 1 1 d . . . . .
H57 H -0.105041 0.507380 0.040059 0.043 Uiso 1 1 calc R . . . .
C58 C 0.0358(5) 0.4364(3) 0.0346(3) 0.0380(11) Uani 1 1 d . . . . .
H58 H 0.000432 0.417258 -0.017889 0.046 Uiso 1 1 calc R . . . .
C59 C 0.2113(5) 0.3573(3) 0.0370(3) 0.0337(10) Uani 1 1 d . . . . .
C60 C 0.2602(4) 0.3094(3) 0.0056(3) 0.0339(10) Uani 1 1 d . . . . .
C61A C 0.2396(8) 0.1859(5) -0.0907(5) 0.0342(19) Uani 0.816(11) 1 d . . P A 1
H61A H 0.164200 0.176088 -0.069657 0.041 Uiso 0.816(11) 1 calc R . P A 1
H61B H 0.216810 0.202192 -0.148552 0.041 Uiso 0.816(11) 1 calc R . P A 1
C61B C 0.222(4) 0.208(3) -0.106(3) 0.0342(19) Uani 0.184(11) 1 d . . P A 2
H61C H 0.141507 0.203891 -0.090807 0.041 Uiso 0.184(11) 1 calc R . P A 2
H61D H 0.214463 0.232721 -0.159853 0.041 Uiso 0.184(11) 1 calc R . P A 2
C62A C 0.3214(7) 0.1185(4) -0.0834(5) 0.0281(15) Uani 0.816(11) 1 d . . P A 1
C62B C 0.285(3) 0.139(2) -0.104(2) 0.0281(15) Uani 0.184(11) 1 d . . P A 2
C63A C 0.3125(7) 0.0581(5) -0.1350(5) 0.0419(19) Uani 0.816(11) 1 d . . P A 1
H63A H 0.248041 0.055145 -0.181771 0.050 Uiso 0.816(11) 1 calc R . P A 1
C63B C 0.263(4) 0.083(2) -0.166(2) 0.0419(19) Uani 0.184(11) 1 d . . P A 2
H63B H 0.203921 0.087479 -0.215551 0.050 Uiso 0.184(11) 1 calc R . P A 2
C64A C 0.3970(9) 0.0029(4) -0.1184(8) 0.047(3) Uani 0.816(11) 1 d . . P A 1
H64A H 0.387823 -0.038931 -0.152363 0.056 Uiso 0.816(11) 1 calc R . P A 1
C64B C 0.341(4) 0.018(2) -0.146(3) 0.047(3) Uani 0.184(11) 1 d . . P A 2
H64B H 0.324406 -0.021014 -0.183522 0.056 Uiso 0.184(11) 1 calc R . P A 2
C65A C 0.4959(10) 0.0078(4) -0.0519(5) 0.0434(19) Uani 0.816(11) 1 d . . P A 1
H65A H 0.555917 -0.029276 -0.042424 0.052 Uiso 0.816(11) 1 calc R . P A 1
C65B C 0.431(6) 0.009(2) -0.083(3) 0.0434(19) Uani 0.184(11) 1 d . . P A 2
H65B H 0.484098 -0.032253 -0.077779 0.052 Uiso 0.184(11) 1 calc R . P A 2
C66A C 0.5056(7) 0.0672(3) -0.0001(4) 0.0326(15) Uani 0.816(11) 1 d . . P A 1
H66A H 0.571718 0.070679 0.045599 0.039 Uiso 0.816(11) 1 calc R . P A 1
C66B C 0.444(3) 0.0660(17) -0.020(2) 0.0326(15) Uani 0.184(11) 1 d . . P A 2
H66B H 0.496427 0.060739 0.032041 0.039 Uiso 0.184(11) 1 calc R . P A 2
C67A C 0.4179(7) 0.1221(4) -0.0154(4) 0.0264(15) Uani 0.816(11) 1 d . . P A 1
C67B C 0.379(4) 0.125(2) -0.040(2) 0.0264(15) Uani 0.184(11) 1 d . . P A 2
C68A C 0.4117(12) 0.1944(6) 0.0301(8) 0.0297(19) Uani 0.816(11) 1 d . . P A 1
H68A H 0.494207 0.215684 0.046638 0.036 Uiso 0.816(11) 1 calc R . P A 1
H68B H 0.377148 0.186846 0.079999 0.036 Uiso 0.816(11) 1 calc R . P A 1
C68B C 0.398(7) 0.181(3) 0.036(4) 0.0297(19) Uani 0.184(11) 1 d . . P A 2
H68C H 0.484215 0.191412 0.059946 0.036 Uiso 0.184(11) 1 calc R . P A 2
H68D H 0.351968 0.167560 0.079470 0.036 Uiso 0.184(11) 1 calc R . P A 2
C69 C 0.4183(4) 0.2792(3) -0.1648(2) 0.0298(9) Uani 1 1 d . . . . .
H69 H 0.359621 0.248010 -0.196444 0.036 Uiso 1 1 calc R . . . .
C70 C 0.5007(4) 0.3150(3) -0.2030(3) 0.0331(10) Uani 1 1 d . . . . .
H70 H 0.497749 0.308565 -0.260174 0.040 Uiso 1 1 calc R . . . .
C71 C 0.5856(5) 0.3592(3) -0.1583(3) 0.0344(10) Uani 1 1 d . . . . .
H71 H 0.643663 0.382921 -0.183882 0.041 Uiso 1 1 calc R . . . .
C72 C 0.5876(5) 0.3699(3) -0.0748(3) 0.0376(11) Uani 1 1 d . . . . .
H72 H 0.645454 0.401287 -0.042630 0.045 Uiso 1 1 calc R . . . .
C73 C 0.5019(5) 0.3329(3) -0.0406(3) 0.0338(10) Uani 1 1 d . . . . .
H73 H 0.501669 0.339905 0.016053 0.041 Uiso 1 1 calc R . . . .
C74 C 0.5609(4) 0.3778(2) 0.2896(3) 0.0260(8) Uani 1 1 d . . . . .
C75 C 0.6359(4) 0.3427(2) 0.2629(3) 0.0265(8) Uani 1 1 d . . . . .
C76 C 0.7148(4) 0.2141(3) 0.2092(3) 0.0301(9) Uani 1 1 d . . . . .
H76A H 0.747832 0.185085 0.258767 0.036 Uiso 1 1 calc R . . . .
H76B H 0.626654 0.203538 0.191316 0.036 Uiso 1 1 calc R . . . .
C77 C 0.7832(4) 0.1990(3) 0.1412(3) 0.0293(9) Uani 1 1 d . . . . .
C78 C 0.8209(5) 0.1318(3) 0.1173(3) 0.0380(11) Uani 1 1 d . . . . .
H78 H 0.801332 0.088838 0.143267 0.046 Uiso 1 1 calc R . . . .
C79 C 0.8873(5) 0.1285(3) 0.0550(3) 0.0384(11) Uani 1 1 d . . . . .
H79 H 0.913837 0.083001 0.038457 0.046 Uiso 1 1 calc R . . . .
C80 C 0.9150(4) 0.1909(3) 0.0168(3) 0.0402(12) Uani 1 1 d . . . . .
H80 H 0.960919 0.188074 -0.025505 0.048 Uiso 1 1 calc R . . . .
C81 C 0.8762(4) 0.2580(3) 0.0397(3) 0.0362(11) Uani 1 1 d . . . . .
H81 H 0.894363 0.300750 0.012655 0.043 Uiso 1 1 calc R . . . .
C82 C 0.8106(4) 0.2620(3) 0.1026(3) 0.0292(9) Uani 1 1 d . . . . .
C83 C 0.7618(4) 0.3286(3) 0.1386(3) 0.0283(9) Uani 1 1 d . . . . .
H83A H 0.684968 0.345500 0.103080 0.034 Uiso 1 1 calc R . . . .
H83B H 0.822283 0.368359 0.145567 0.034 Uiso 1 1 calc R . . . .
C84 C 0.9639(4) 0.3435(2) 0.2904(3) 0.0291(9) Uani 1 1 d . . . . .
H84 H 0.965078 0.365650 0.238863 0.035 Uiso 1 1 calc R . . . .
C85 C 1.0656(4) 0.3485(3) 0.3510(3) 0.0361(10) Uani 1 1 d . . . . .
H85 H 1.136763 0.372320 0.341308 0.043 Uiso 1 1 calc R . . . .
C86 C 1.0633(5) 0.3186(3) 0.4261(3) 0.0384(11) Uani 1 1 d . . . . .
H86 H 1.132361 0.322577 0.469739 0.046 Uiso 1 1 calc R . . . .
C87 C 0.9589(4) 0.2824(3) 0.4383(3) 0.0348(10) Uani 1 1 d . . . . .
H87 H 0.955904 0.260722 0.489765 0.042 Uiso 1 1 calc R . . . .
C88 C 0.8601(4) 0.2789(3) 0.3736(3) 0.0290(9) Uani 1 1 d . . . . .
H88 H 0.788418 0.254462 0.381441 0.035 Uiso 1 1 calc R . . . .
B1 B 0.1804(4) 0.7502(3) 0.3260(3) 0.0263(9) Uani 1 1 d . . . . .
B2 B 0.5852(4) 0.6723(3) 0.5785(3) 0.0219(9) Uani 1 1 d . . . . .
B3 B 0.3249(5) 0.2464(3) -0.0337(3) 0.0324(11) Uani 1 1 d . . . . .
B4 B 0.7379(4) 0.3007(3) 0.2273(3) 0.0255(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C25 1.345(5) . ?
N1 C29 1.342(6) . ?
N1 B1 1.638(6) . ?
N2 C40 1.339(5) . ?
N2 C44 1.350(5) . ?
N2 B2 1.638(5) . ?
N3 C69 1.347(5) . ?
N3 C73 1.351(6) . ?
N3 B3 1.649(6) . ?
N4 C84 1.350(6) . ?
N4 C88 1.343(5) . ?
N4 B4 1.650(6) . ?
C1 C2 1.437(7) . ?
C1 C14 1.393(7) . ?
C1 C15 1.435(6) . ?
C2 C3 1.408(6) . ?
C2 C11 1.434(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(6) . ?
C4 C5 1.444(6) . ?
C4 C9 1.442(5) . ?
C5 C6 1.365(7) . ?
C5 C30 1.438(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.415(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.368(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.421(7) . ?
C9 C10 1.400(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(7) . ?
C11 C12 1.427(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.367(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.406(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.220(7) . ?
C16 B1 1.567(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.501(7) . ?
C17 B1 1.634(7) . ?
C18 C19 1.390(7) . ?
C18 C23 1.401(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.402(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.402(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(7) . ?
C23 C24 1.505(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 B1 1.642(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.212(6) . ?
C31 B2 1.589(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.516(6) . ?
C32 B2 1.624(6) . ?
C33 C34 1.382(6) . ?
C33 C38 1.399(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.399(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(6) . ?
C38 C39 1.524(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 B2 1.632(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.369(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.455(6) . ?
C45 C58 1.375(7) . ?
C45 C59 1.431(6) . ?
C46 C47 1.388(6) . ?
C46 C55 1.442(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.396(6) . ?
C48 C49 1.444(6) . ?
C48 C53 1.439(5) . ?
C49 C50 1.380(6) . ?
C49 C74 1.435(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.408(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.359(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.427(6) . ?
C53 C54 1.389(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.393(6) . ?
C55 C56 1.430(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.347(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.419(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.211(7) . ?
C60 B3 1.578(7) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61A C62A 1.536(10) . ?
C61A B3 1.643(10) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C61B C62B 1.46(5) . ?
C61B B3 1.65(5) . ?
C62A C63A 1.398(9) . ?
C62A C67A 1.399(8) . ?
C62B C63B 1.44(5) . ?
C62B C67B 1.36(4) . ?
C63A H63A 0.9500 . ?
C63A C64A 1.381(13) . ?
C63B H63B 0.9500 . ?
C63B C64B 1.48(6) . ?
C64A H64A 0.9500 . ?
C64A C65A 1.401(13) . ?
C64B H64B 0.9500 . ?
C64B C65B 1.31(7) . ?
C65A H65A 0.9500 . ?
C65A C66A 1.386(10) . ?
C65B H65B 0.9500 . ?
C65B C66B 1.47(6) . ?
C66A H66A 0.9500 . ?
C66A C67A 1.399(9) . ?
C66B H66B 0.9500 . ?
C66B C67B 1.32(5) . ?
C67A C68A 1.543(14) . ?
C67B C68B 1.61(8) . ?
C68A H68A 0.9900 . ?
C68A H68B 0.9900 . ?
C68A B3 1.607(15) . ?
C68B H68C 0.9900 . ?
C68B H68D 0.9900 . ?
C68B B3 1.76(8) . ?
C69 H69 0.9500 . ?
C69 C70 1.386(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.356(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.396(7) . ?
C72 H72 0.9500 . ?
C72 C73 1.386(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.211(6) . ?
C75 B4 1.587(6) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.510(6) . ?
C76 B4 1.640(7) . ?
C77 C78 1.395(7) . ?
C77 C82 1.392(7) . ?
C78 H78 0.9500 . ?
C78 C79 1.388(8) . ?
C79 H79 0.9500 . ?
C79 C80 1.382(8) . ?
C80 H80 0.9500 . ?
C80 C81 1.392(8) . ?
C81 H81 0.9500 . ?
C81 C82 1.391(6) . ?
C82 C83 1.517(6) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 B4 1.630(6) . ?
C84 H84 0.9500 . ?
C84 C85 1.363(7) . ?
C85 H85 0.9500 . ?
C85 C86 1.369(7) . ?
C86 H86 0.9500 . ?
C86 C87 1.393(7) . ?
C87 H87 0.9500 . ?
C87 C88 1.380(7) . ?
C88 H88 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
C25 N1 B1 122.9(4) . . ?
C29 N1 C25 118.7(4) . . ?
C29 N1 B1 118.2(3) . . ?
C40 N2 C44 119.0(4) . . ?
C40 N2 B2 123.1(3) . . ?
C44 N2 B2 117.8(3) . . ?
C69 N3 C73 117.8(4) . . ?
C69 N3 B3 125.1(4) . . ?
C73 N3 B3 117.1(3) . . ?
C84 N4 B4 124.2(3) . . ?
C88 N4 C84 117.8(4) . . ?
C88 N4 B4 118.0(4) . . ?
C14 C1 C2 119.8(4) . . ?
C14 C1 C15 118.2(4) . . ?
C15 C1 C2 122.0(4) . . ?
C3 C2 C1 122.3(4) . . ?
C3 C2 C11 119.5(4) . . ?
C11 C2 C1 118.1(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 122.1(4) . . ?
C3 C4 C9 119.3(4) . . ?
C9 C4 C5 118.4(4) . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 C30 121.1(4) . . ?
C30 C5 C4 119.1(4) . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(4) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(5) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.7(4) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 119.0(4) . . ?
C10 C9 C4 118.7(4) . . ?
C10 C9 C8 122.2(4) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.2(4) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C2 118.5(4) . . ?
C10 C11 C12 121.8(4) . . ?
C12 C11 C2 119.6(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C1 C14 C13 121.1(5) . . ?
C1 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C1 175.3(5) . . ?
C15 C16 B1 175.3(5) . . ?
H17A C17 H17B 109.0 . . ?
C18 C17 H17A 111.1 . . ?
C18 C17 H17B 111.1 . . ?
C18 C17 B1 103.5(4) . . ?
B1 C17 H17A 111.1 . . ?
B1 C17 H17B 111.1 . . ?
C19 C18 C17 128.1(4) . . ?
C19 C18 C23 120.6(5) . . ?
C23 C18 C17 111.3(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(5) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.9(5) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(4) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C24 112.4(4) . . ?
C22 C23 C18 118.9(4) . . ?
C22 C23 C24 128.6(4) . . ?
C23 C24 H24A 111.2 . . ?
C23 C24 H24B 111.2 . . ?
C23 C24 B1 103.0(3) . . ?
H24A C24 H24B 109.1 . . ?
B1 C24 H24A 111.2 . . ?
B1 C24 H24B 111.2 . . ?
N1 C25 H25 119.0 . . ?
N1 C25 C26 122.0(4) . . ?
C26 C25 H25 119.0 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.2(4) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.5(4) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 119.0(4) . . ?
C29 C28 H28 120.5 . . ?
N1 C29 C28 121.6(4) . . ?
N1 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C31 C30 C5 176.5(5) . . ?
C30 C31 B2 176.9(5) . . ?
H32A C32 H32B 109.2 . . ?
C33 C32 H32A 111.3 . . ?
C33 C32 H32B 111.3 . . ?
C33 C32 B2 102.4(3) . . ?
B2 C32 H32A 111.3 . . ?
B2 C32 H32B 111.3 . . ?
C34 C33 C32 128.4(4) . . ?
C34 C33 C38 119.5(4) . . ?
C38 C33 C32 112.1(4) . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(5) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(5) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.4(4) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.1(5) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C39 111.4(3) . . ?
C37 C38 C33 120.0(4) . . ?
C37 C38 C39 128.6(4) . . ?
C38 C39 H39A 111.5 . . ?
C38 C39 H39B 111.5 . . ?
C38 C39 B2 101.6(3) . . ?
H39A C39 H39B 109.3 . . ?
B2 C39 H39A 111.5 . . ?
B2 C39 H39B 111.5 . . ?
N2 C40 H40 119.3 . . ?
N2 C40 C41 121.3(4) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.5(5) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 120.6 . . ?
C41 C42 C43 118.8(4) . . ?
C43 C42 H42 120.6 . . ?
C42 C43 H43 120.5 . . ?
C44 C43 C42 119.1(5) . . ?
C44 C43 H43 120.5 . . ?
N2 C44 C43 122.2(4) . . ?
N2 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C58 C45 C46 119.1(4) . . ?
C58 C45 C59 120.9(4) . . ?
C59 C45 C46 120.0(4) . . ?
C47 C46 C45 123.4(4) . . ?
C47 C46 C55 118.6(4) . . ?
C55 C46 C45 118.0(4) . . ?
C46 C47 H47 118.8 . . ?
C46 C47 C48 122.5(4) . . ?
C48 C47 H47 118.8 . . ?
C47 C48 C49 123.5(4) . . ?
C47 C48 C53 118.5(4) . . ?
C53 C48 C49 118.0(4) . . ?
C50 C49 C48 119.8(4) . . ?
C50 C49 C74 119.3(4) . . ?
C74 C49 C48 121.0(4) . . ?
C49 C50 H50 119.2 . . ?
C49 C50 C51 121.5(4) . . ?
C51 C50 H50 119.2 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(4) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 119.4 . . ?
C51 C52 C53 121.2(4) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 C48 119.2(4) . . ?
C54 C53 C48 119.2(4) . . ?
C54 C53 C52 121.6(4) . . ?
C53 C54 H54 119.1 . . ?
C53 C54 C55 121.9(4) . . ?
C55 C54 H54 119.1 . . ?
C54 C55 C46 119.1(4) . . ?
C54 C55 C56 121.6(4) . . ?
C56 C55 C46 119.2(4) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 C55 121.4(4) . . ?
C57 C56 H56 119.3 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 120.0(4) . . ?
C58 C57 H57 120.0 . . ?
C45 C58 C57 122.1(5) . . ?
C45 C58 H58 119.0 . . ?
C57 C58 H58 119.0 . . ?
C60 C59 C45 177.1(5) . . ?
C59 C60 B3 179.0(5) . . ?
H61A C61A H61B 109.0 . . ?
C62A C61A H61A 111.0 . . ?
C62A C61A H61B 111.0 . . ?
C62A C61A B3 103.9(5) . . ?
B3 C61A H61A 111.0 . . ?
B3 C61A H61B 111.0 . . ?
H61C C61B H61D 110.0 . . ?
C62B C61B H61C 112.5 . . ?
C62B C61B H61D 112.5 . . ?
C62B C61B B3 96(3) . . ?
B3 C61B H61C 112.5 . . ?
B3 C61B H61D 112.5 . . ?
C63A C62A C61A 129.1(7) . . ?
C63A C62A C67A 118.8(7) . . ?
C67A C62A C61A 112.1(6) . . ?
C63B C62B C61B 127(3) . . ?
C67B C62B C61B 118(3) . . ?
C67B C62B C63B 115(3) . . ?
C62A C63A H63A 119.8 . . ?
C64A C63A C62A 120.4(8) . . ?
C64A C63A H63A 119.8 . . ?
C62B C63B H63B 122.9 . . ?
C62B C63B C64B 114(3) . . ?
C64B C63B H63B 122.9 . . ?
C63A C64A H64A 119.7 . . ?
C63A C64A C65A 120.6(8) . . ?
C65A C64A H64A 119.7 . . ?
C63B C64B H64B 116.1 . . ?
C65B C64B C63B 128(4) . . ?
C65B C64B H64B 116.1 . . ?
C64A C65A H65A 120.3 . . ?
C66A C65A C64A 119.5(8) . . ?
C66A C65A H65A 120.3 . . ?
C64B C65B H65B 122.8 . . ?
C64B C65B C66B 114(4) . . ?
C66B C65B H65B 122.8 . . ?
C65A C66A H66A 120.1 . . ?
C65A C66A C67A 119.8(7) . . ?
C67A C66A H66A 120.1 . . ?
C65B C66B H66B 121.5 . . ?
C67B C66B C65B 117(4) . . ?
C67B C66B H66B 121.5 . . ?
C62A C67A C68A 109.5(8) . . ?
C66A C67A C62A 120.7(6) . . ?
C66A C67A C68A 129.6(8) . . ?
C62B C67B C68B 118(4) . . ?
C66B C67B C62B 130(4) . . ?
C66B C67B C68B 111(4) . . ?
C67A C68A H68A 110.5 . . ?
C67A C68A H68B 110.5 . . ?
C67A C68A B3 106.0(9) . . ?
H68A C68A H68B 108.7 . . ?
B3 C68A H68A 110.5 . . ?
B3 C68A H68B 110.5 . . ?
C67B C68B H68C 114.1 . . ?
C67B C68B H68D 114.1 . . ?
C67B C68B B3 87(4) . . ?
H68C C68B H68D 111.3 . . ?
B3 C68B H68C 114.1 . . ?
B3 C68B H68D 114.1 . . ?
N3 C69 H69 119.0 . . ?
N3 C69 C70 122.0(4) . . ?
C70 C69 H69 119.0 . . ?
C69 C70 H70 120.2 . . ?
C71 C70 C69 119.6(4) . . ?
C71 C70 H70 120.2 . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 120.0(5) . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 121.3 . . ?
C73 C72 C71 117.4(5) . . ?
C73 C72 H72 121.3 . . ?
N3 C73 C72 123.2(4) . . ?
N3 C73 H73 118.4 . . ?
C72 C73 H73 118.4 . . ?
C75 C74 C49 175.4(5) . . ?
C74 C75 B4 176.9(5) . . ?
H76A C76 H76B 109.0 . . ?
C77 C76 H76A 111.1 . . ?
C77 C76 H76B 111.1 . . ?
C77 C76 B4 103.4(4) . . ?
B4 C76 H76A 111.1 . . ?
B4 C76 H76B 111.1 . . ?
C78 C77 C76 127.2(4) . . ?
C82 C77 C76 112.3(4) . . ?
C82 C77 C78 120.5(4) . . ?
C77 C78 H78 120.4 . . ?
C79 C78 C77 119.2(5) . . ?
C79 C78 H78 120.4 . . ?
C78 C79 H79 119.8 . . ?
C80 C79 C78 120.4(5) . . ?
C80 C79 H79 119.8 . . ?
C79 C80 H80 119.7 . . ?
C79 C80 C81 120.7(4) . . ?
C81 C80 H80 119.7 . . ?
C80 C81 H81 120.3 . . ?
C82 C81 C80 119.3(5) . . ?
C82 C81 H81 120.3 . . ?
C77 C82 C83 111.6(4) . . ?
C81 C82 C77 119.9(5) . . ?
C81 C82 C83 128.4(5) . . ?
C82 C83 H83A 111.0 . . ?
C82 C83 H83B 111.0 . . ?
C82 C83 B4 103.6(4) . . ?
H83A C83 H83B 109.0 . . ?
B4 C83 H83A 111.0 . . ?
B4 C83 H83B 111.0 . . ?
N4 C84 H84 118.4 . . ?
N4 C84 C85 123.2(4) . . ?
C85 C84 H84 118.4 . . ?
C84 C85 H85 120.6 . . ?
C84 C85 C86 118.8(5) . . ?
C86 C85 H85 120.6 . . ?
C85 C86 H86 120.2 . . ?
C85 C86 C87 119.6(4) . . ?
C87 C86 H86 120.2 . . ?
C86 C87 H87 120.9 . . ?
C88 C87 C86 118.2(4) . . ?
C88 C87 H87 120.9 . . ?
N4 C88 C87 122.4(4) . . ?
N4 C88 H88 118.8 . . ?
C87 C88 H88 118.8 . . ?
N1 B1 C24 107.4(3) . . ?
C16 B1 N1 105.4(4) . . ?
C16 B1 C17 114.1(4) . . ?
C16 B1 C24 118.0(4) . . ?
C17 B1 N1 111.2(3) . . ?
C17 B1 C24 100.6(4) . . ?
C31 B2 N2 104.6(3) . . ?
C31 B2 C32 113.8(3) . . ?
C31 B2 C39 117.2(3) . . ?
C32 B2 N2 109.1(3) . . ?
C32 B2 C39 101.8(3) . . ?
C39 B2 N2 110.2(3) . . ?
N3 B3 C68B 113(2) . . ?
C60 B3 N3 105.1(4) . . ?
C60 B3 C61A 118.7(5) . . ?
C60 B3 C61B 108.2(17) . . ?
C60 B3 C68A 115.8(6) . . ?
C60 B3 C68B 115(2) . . ?
C61A B3 N3 112.1(4) . . ?
C61B B3 N3 104.4(17) . . ?
C61B B3 C68B 110(3) . . ?
C68A B3 N3 104.3(5) . . ?
C68A B3 C61A 100.1(6) . . ?
C75 B4 N4 104.1(3) . . ?
C75 B4 C76 116.5(4) . . ?
C75 B4 C83 116.1(4) . . ?
C76 B4 N4 107.4(3) . . ?
C83 B4 N4 111.7(3) . . ?
C83 B4 C76 101.1(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C25 C26 C27 -0.7(8) . . . . ?
N2 C40 C41 C42 -1.4(7) . . . . ?
N3 C69 C70 C71 0.6(7) . . . . ?
N4 C84 C85 C86 -1.9(7) . . . . ?
C1 C2 C3 C4 -175.5(4) . . . . ?
C1 C2 C11 C10 -178.9(4) . . . . ?
C1 C2 C11 C12 3.0(6) . . . . ?
C2 C1 C14 C13 3.5(7) . . . . ?
C2 C3 C4 C5 171.5(4) . . . . ?
C2 C3 C4 C9 -4.9(6) . . . . ?
C2 C11 C12 C13 1.8(7) . . . . ?
C3 C2 C11 C10 5.5(6) . . . . ?
C3 C2 C11 C12 -172.5(4) . . . . ?
C3 C4 C5 C6 179.4(4) . . . . ?
C3 C4 C5 C30 -2.3(6) . . . . ?
C3 C4 C9 C8 -178.8(4) . . . . ?
C3 C4 C9 C10 4.4(6) . . . . ?
C4 C5 C6 C7 1.2(7) . . . . ?
C4 C9 C10 C11 1.1(7) . . . . ?
C5 C4 C9 C8 4.7(6) . . . . ?
C5 C4 C9 C10 -172.1(4) . . . . ?
C5 C6 C7 C8 1.5(7) . . . . ?
C6 C7 C8 C9 -0.9(7) . . . . ?
C7 C8 C9 C4 -2.2(7) . . . . ?
C7 C8 C9 C10 174.5(5) . . . . ?
C8 C9 C10 C11 -175.6(4) . . . . ?
C9 C4 C5 C6 -4.2(6) . . . . ?
C9 C4 C5 C30 174.1(4) . . . . ?
C9 C10 C11 C2 -6.0(7) . . . . ?
C9 C10 C11 C12 171.9(4) . . . . ?
C10 C11 C12 C13 -176.2(4) . . . . ?
C11 C2 C3 C4 -0.1(6) . . . . ?
C11 C12 C13 C14 -4.0(7) . . . . ?
C12 C13 C14 C1 1.4(8) . . . . ?
C14 C1 C2 C3 169.8(4) . . . . ?
C14 C1 C2 C11 -5.6(6) . . . . ?
C15 C1 C2 C3 -10.6(6) . . . . ?
C15 C1 C2 C11 174.1(4) . . . . ?
C15 C1 C14 C13 -176.2(4) . . . . ?
C17 C18 C19 C20 175.4(4) . . . . ?
C17 C18 C23 C22 -176.5(4) . . . . ?
C17 C18 C23 C24 2.7(5) . . . . ?
C18 C17 B1 N1 -84.8(4) . . . . ?
C18 C17 B1 C16 156.1(4) . . . . ?
C18 C17 B1 C24 28.7(4) . . . . ?
C18 C19 C20 C21 1.5(7) . . . . ?
C18 C23 C24 B1 16.7(4) . . . . ?
C19 C18 C23 C22 0.7(6) . . . . ?
C19 C18 C23 C24 179.8(4) . . . . ?
C19 C20 C21 C22 -1.3(7) . . . . ?
C20 C21 C22 C23 0.7(7) . . . . ?
C21 C22 C23 C18 -0.5(6) . . . . ?
C21 C22 C23 C24 -179.4(4) . . . . ?
C22 C23 C24 B1 -164.3(4) . . . . ?
C23 C18 C19 C20 -1.3(7) . . . . ?
C23 C24 B1 N1 89.3(4) . . . . ?
C23 C24 B1 C16 -151.9(4) . . . . ?
C23 C24 B1 C17 -27.1(4) . . . . ?
C25 N1 C29 C28 0.7(7) . . . . ?
C25 N1 B1 C16 108.7(5) . . . . ?
C25 N1 B1 C17 -15.6(6) . . . . ?
C25 N1 B1 C24 -124.8(4) . . . . ?
C25 C26 C27 C28 1.4(8) . . . . ?
C26 C27 C28 C29 -1.1(7) . . . . ?
C27 C28 C29 N1 0.0(7) . . . . ?
C29 N1 C25 C26 -0.4(7) . . . . ?
C29 N1 B1 C16 -66.4(5) . . . . ?
C29 N1 B1 C17 169.4(4) . . . . ?
C29 N1 B1 C24 60.2(5) . . . . ?
C30 C5 C6 C7 -177.1(4) . . . . ?
C32 C33 C34 C35 177.6(4) . . . . ?
C32 C33 C38 C37 -177.3(4) . . . . ?
C32 C33 C38 C39 3.5(5) . . . . ?
C33 C32 B2 N2 87.1(4) . . . . ?
C33 C32 B2 C31 -156.5(3) . . . . ?
C33 C32 B2 C39 -29.4(4) . . . . ?
C33 C34 C35 C36 -0.1(7) . . . . ?
C33 C38 C39 B2 -22.6(4) . . . . ?
C34 C33 C38 C37 2.2(6) . . . . ?
C34 C33 C38 C39 -177.0(4) . . . . ?
C34 C35 C36 C37 1.5(7) . . . . ?
C35 C36 C37 C38 -1.0(7) . . . . ?
C36 C37 C38 C33 -0.8(6) . . . . ?
C36 C37 C38 C39 178.2(4) . . . . ?
C37 C38 C39 B2 158.3(4) . . . . ?
C38 C33 C34 C35 -1.8(6) . . . . ?
C38 C39 B2 N2 -84.6(4) . . . . ?
C38 C39 B2 C31 156.0(4) . . . . ?
C38 C39 B2 C32 31.1(4) . . . . ?
C40 N2 C44 C43 0.4(6) . . . . ?
C40 N2 B2 C31 115.5(4) . . . . ?
C40 N2 B2 C32 -122.4(4) . . . . ?
C40 N2 B2 C39 -11.4(5) . . . . ?
C40 C41 C42 C43 0.8(7) . . . . ?
C41 C42 C43 C44 0.3(7) . . . . ?
C42 C43 C44 N2 -1.0(7) . . . . ?
C44 N2 C40 C41 0.8(6) . . . . ?
C44 N2 B2 C31 -61.2(4) . . . . ?
C44 N2 B2 C32 60.9(4) . . . . ?
C44 N2 B2 C39 172.0(4) . . . . ?
C45 C46 C47 C48 -177.1(4) . . . . ?
C45 C46 C55 C54 176.2(4) . . . . ?
C45 C46 C55 C56 -3.5(6) . . . . ?
C46 C45 C58 C57 1.3(8) . . . . ?
C46 C47 C48 C49 -179.1(4) . . . . ?
C46 C47 C48 C53 1.7(6) . . . . ?
C46 C55 C56 C57 1.8(7) . . . . ?
C47 C46 C55 C54 -2.2(6) . . . . ?
C47 C46 C55 C56 178.2(4) . . . . ?
C47 C48 C49 C50 -176.0(4) . . . . ?
C47 C48 C49 C74 4.6(6) . . . . ?
C47 C48 C53 C52 175.9(4) . . . . ?
C47 C48 C53 C54 -3.6(6) . . . . ?
C48 C49 C50 C51 0.0(6) . . . . ?
C48 C53 C54 C55 2.6(6) . . . . ?
C49 C48 C53 C52 -3.4(6) . . . . ?
C49 C48 C53 C54 177.2(4) . . . . ?
C49 C50 C51 C52 -3.1(7) . . . . ?
C50 C51 C52 C53 2.8(7) . . . . ?
C51 C52 C53 C48 0.4(7) . . . . ?
C51 C52 C53 C54 179.8(4) . . . . ?
C52 C53 C54 C55 -176.8(4) . . . . ?
C53 C48 C49 C50 3.2(6) . . . . ?
C53 C48 C49 C74 -176.2(4) . . . . ?
C53 C54 C55 C46 0.3(6) . . . . ?
C53 C54 C55 C56 179.9(4) . . . . ?
C54 C55 C56 C57 -177.8(5) . . . . ?
C55 C46 C47 C48 1.2(6) . . . . ?
C55 C56 C57 C58 1.4(8) . . . . ?
C56 C57 C58 C45 -3.0(8) . . . . ?
C58 C45 C46 C47 -179.8(4) . . . . ?
C58 C45 C46 C55 1.9(7) . . . . ?
C59 C45 C46 C47 2.1(7) . . . . ?
C59 C45 C46 C55 -176.2(4) . . . . ?
C59 C45 C58 C57 179.4(5) . . . . ?
C61A C62A C63A C64A 179.1(7) . . . . ?
C61A C62A C67A C66A -177.3(6) . . . . ?
C61A C62A C67A C68A -0.8(8) . . . . ?
C61B C62B C63B C64B -180(4) . . . . ?
C61B C62B C67B C66B 175(4) . . . . ?
C61B C62B C67B C68B 11(5) . . . . ?
C62A C61A B3 N3 83.2(6) . . . . ?
C62A C61A B3 C60 -153.9(5) . . . . ?
C62A C61A B3 C68A -26.9(7) . . . . ?
C62A C63A C64A C65A -3.0(11) . . . . ?
C62A C67A C68A B3 -17.8(7) . . . . ?
C62B C61B B3 N3 92(2) . . . . ?
C62B C61B B3 C60 -156(2) . . . . ?
C62B C61B B3 C68B -29(4) . . . . ?
C62B C63B C64B C65B -5(6) . . . . ?
C62B C67B C68B B3 -26(4) . . . . ?
C63A C62A C67A C66A 1.4(9) . . . . ?
C63A C62A C67A C68A 177.8(6) . . . . ?
C63A C64A C65A C66A 3.1(11) . . . . ?
C63B C62B C67B C66B -9(5) . . . . ?
C63B C62B C67B C68B -173(3) . . . . ?
C63B C64B C65B C66B 8(6) . . . . ?
C64A C65A C66A C67A -1.0(9) . . . . ?
C64B C65B C66B C67B -11(5) . . . . ?
C65A C66A C67A C62A -1.2(9) . . . . ?
C65A C66A C67A C68A -176.9(7) . . . . ?
C65B C66B C67B C62B 12(6) . . . . ?
C65B C66B C67B C68B 177(4) . . . . ?
C66A C67A C68A B3 158.3(6) . . . . ?
C66B C67B C68B B3 167(3) . . . . ?
C67A C62A C63A C64A 0.7(9) . . . . ?
C67A C68A B3 N3 -89.2(6) . . . . ?
C67A C68A B3 C60 155.9(5) . . . . ?
C67A C68A B3 C61A 26.9(7) . . . . ?
C67B C62B C63B C64B 4(4) . . . . ?
C67B C68B B3 N3 -84(3) . . . . ?
C67B C68B B3 C60 155(2) . . . . ?
C67B C68B B3 C61B 32(4) . . . . ?
C69 N3 C73 C72 -1.5(7) . . . . ?
C69 N3 B3 C60 -123.2(4) . . . . ?
C69 N3 B3 C61A 7.1(7) . . . . ?
C69 N3 B3 C61B -9.5(18) . . . . ?
C69 N3 B3 C68A 114.5(6) . . . . ?
C69 N3 B3 C68B 110(2) . . . . ?
C69 C70 C71 C72 -1.6(7) . . . . ?
C70 C71 C72 C73 1.1(8) . . . . ?
C71 C72 C73 N3 0.5(8) . . . . ?
C73 N3 C69 C70 0.9(7) . . . . ?
C73 N3 B3 C60 56.4(5) . . . . ?
C73 N3 B3 C61A -173.4(5) . . . . ?
C73 N3 B3 C61B 170.1(18) . . . . ?
C73 N3 B3 C68A -65.9(7) . . . . ?
C73 N3 B3 C68B -70(3) . . . . ?
C74 C49 C50 C51 179.4(4) . . . . ?
C76 C77 C78 C79 -177.6(4) . . . . ?
C76 C77 C82 C81 178.4(4) . . . . ?
C76 C77 C82 C83 -1.1(5) . . . . ?
C77 C76 B4 N4 -91.2(4) . . . . ?
C77 C76 B4 C75 152.6(4) . . . . ?
C77 C76 B4 C83 25.9(4) . . . . ?
C77 C78 C79 C80 -0.4(7) . . . . ?
C77 C82 C83 B4 18.5(5) . . . . ?
C78 C77 C82 C81 -0.1(6) . . . . ?
C78 C77 C82 C83 -179.6(4) . . . . ?
C78 C79 C80 C81 -0.4(7) . . . . ?
C79 C80 C81 C82 1.0(7) . . . . ?
C80 C81 C82 C77 -0.7(6) . . . . ?
C80 C81 C82 C83 178.7(4) . . . . ?
C81 C82 C83 B4 -160.9(4) . . . . ?
C82 C77 C78 C79 0.7(7) . . . . ?
C82 C83 B4 N4 87.4(4) . . . . ?
C82 C83 B4 C75 -153.5(4) . . . . ?
C82 C83 B4 C76 -26.5(4) . . . . ?
C84 N4 C88 C87 -0.5(7) . . . . ?
C84 N4 B4 C75 -116.8(4) . . . . ?
C84 N4 B4 C76 119.1(4) . . . . ?
C84 N4 B4 C83 9.2(6) . . . . ?
C84 C85 C86 C87 1.6(8) . . . . ?
C85 C86 C87 C88 -0.9(8) . . . . ?
C86 C87 C88 N4 0.3(7) . . . . ?
C88 N4 C84 C85 1.3(7) . . . . ?
C88 N4 B4 C75 62.8(5) . . . . ?
C88 N4 B4 C76 -61.3(5) . . . . ?
C88 N4 B4 C83 -171.2(4) . . . . ?
B1 N1 C25 C26 -175.4(5) . . . . ?
B1 N1 C29 C28 176.0(4) . . . . ?
B1 C17 C18 C19 162.2(4) . . . . ?
B1 C17 C18 C23 -20.9(4) . . . . ?
B2 N2 C40 C41 -175.8(4) . . . . ?
B2 N2 C44 C43 177.2(4) . . . . ?
B2 C32 C33 C34 -162.0(4) . . . . ?
B2 C32 C33 C38 17.4(4) . . . . ?
B3 N3 C69 C70 -179.5(4) . . . . ?
B3 N3 C73 C72 178.9(5) . . . . ?
B3 C61A C62A C63A -160.0(6) . . . . ?
B3 C61A C62A C67A 18.5(7) . . . . ?
B3 C61B C62B C63B -163(3) . . . . ?
B3 C61B C62B C67B 13(4) . . . . ?
B4 N4 C84 C85 -179.1(4) . . . . ?
B4 N4 C88 C87 179.9(4) . . . . ?
B4 C76 C77 C78 161.7(4) . . . . ?
B4 C76 C77 C82 -16.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.121
_oxdiff_exptl_absorpt_empirical_full_min 0.870
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6(7)
2 0.4(7)

####################################################################### 
# 
# 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_3dxPym
_database_code_depnum_ccdc_archive 'CCDC 2337397'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-03-04 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;

# was louis68

_audit_creation_date             2024-01-31
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H12 B2 F20 N2'
_chemical_formula_sum            'C46 H12 B2 F20 N2'
_chemical_formula_weight         994.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C46 H12 B2 F20 N2'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.0213(2)
_cell_length_b                   15.6580(3)
_cell_length_c                   26.8420(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.696(2)
_cell_angle_gamma                90
_cell_volume                     3787.38(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16945
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      75.8320
_cell_measurement_theta_min      3.1780
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.759
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.95a (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_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1968
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 2 0.0470
-1 0 -2 0.0602
0 -1 -2 0.0788
0 1 2 0.0887
2 -1 2 0.0531
1 -1 0 0.0572
-1 1 0 0.0608
-1 2 2 0.0800
1 -2 -2 0.0765
0 0 1 0.0592
0 0 -1 0.0561
2 -1 -2 0.0537
-1 1 -2 0.0617
1 -1 2 0.0549
1 0 -2 0.0446
0 1 -2 0.0631
-1 0 1 0.0489
1 0 -1 0.0476
1 1 -2 0.0405
-1 -1 2 0.0597
1 -2 2 0.0594
0 -1 1 0.0748
1 2 -2 0.0512
-2 -1 1 0.0533
-1 -1 1 0.0594
-1 -2 0 0.0664
-2 -2 16 0.0558
2 -2 16 0.0489

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9991 -0.0043 2.0026 0.1007 -0.0357 0.1813
-0.9991 0.0043 -2.0026 -0.1007 0.0357 -0.1813
0.0002 -0.9962 -2.0051 -0.1466 0.0359 0.0105
-0.0002 0.9962 2.0051 0.1466 -0.0359 -0.0105
1.9983 -1.0047 2.0000 0.0549 -0.0354 0.3731
0.9993 -1.0004 -0.0026 -0.0458 0.0003 0.1918
-0.9993 1.0004 0.0026 0.0458 -0.0003 -0.1918
-0.9995 1.9966 2.0077 0.1924 -0.0362 -0.2023
0.9995 -1.9966 -2.0077 -0.1924 0.0362 0.2023
-0.0004 -0.0019 0.9996 0.0513 0.0213 0.0147
0.0004 0.0019 -0.9996 -0.0513 -0.0213 -0.0147
1.9999 -0.9972 -1.9985 -0.1504 -0.1205 0.3144
-0.9985 1.0041 -1.9967 -0.0568 -0.0428 -0.2211
0.9985 -1.0041 1.9967 0.0568 0.0428 0.2211
1.0006 0.0032 -1.9959 -0.1046 -0.1208 0.1226
0.0013 1.0036 -1.9933 -0.0587 -0.1210 -0.0692
-1.0002 -0.0013 0.9963 0.0532 0.0995 -0.1373
1.0002 0.0013 -0.9963 -0.0532 -0.0995 0.1373
1.0011 1.0031 -1.9900 -0.0606 -0.1992 0.0828
-1.0011 -1.0031 1.9900 0.0606 0.1992 -0.0828
0.9980 -2.0040 1.9908 0.0129 0.1213 0.2609
-0.0009 -1.0017 0.9937 0.0074 0.0998 0.0545
1.0017 2.0029 -1.9841 -0.0167 -0.2777 0.0429
-2.0006 -1.0007 0.9870 0.0112 0.2562 -0.2494
-1.0007 -1.0012 0.9904 0.0093 0.1780 -0.0974
-1.0009 -1.9992 -0.0152 -0.0859 0.2352 -0.0723
-1.8581 -2.0066 16.3985 0.7595 0.6494 0.0384
2.1751 -1.7858 15.5512 0.7173 0.2982 0.6298

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            46095
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.831
_diffrn_reflns_theta_min         3.269
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -18.00   1.00   12.00    --  -41.83 -57.00   0.00   94
  2  ω    -91.00 -15.00   1.00   12.00    --  -41.83 -57.00 150.00   76
  3  ω    -87.00  -6.00   1.00   12.00    --  -41.83 125.00  90.00   81
  4  ω    -85.00 -16.00   1.00   12.00    --  -41.83 125.00-120.00   69
  5  ω    -80.00 -10.00   1.00   12.00    --  -41.83 -19.00-180.00   70
  6  ω    -93.00 -10.00   1.00   12.00    --  -41.83 -19.00  60.00   83
  7  ω    -66.00  23.00   1.00   12.00    --  -41.83  57.00  60.00   89
  8  ω   -108.00 -16.00   1.00   12.00    --  -41.83 -57.00 -60.00   92
  9  ω   -102.00 -15.00   1.00   12.00    --  -41.83 -57.00  60.00   87
 10  ω     11.00  42.00   1.00   12.00    --   41.83  79.00-168.06   31
 11  ω      9.00  34.00   1.00   12.00    --   41.83  82.00 137.34   25
 12  ω     10.00  35.00   1.00   12.00    --   41.83  79.00  45.18   25
 13  ω     -9.00  42.00   1.00   12.00    --   41.83 -77.00-150.00   51
 14  ω      9.00  38.00   1.00   12.00    --   41.83  82.00 -33.36   29
 15  ω     12.00  42.00   1.00   12.00    --   41.83  76.00 -83.99   30
 16  ω     52.00  83.00   1.00   48.00    --  111.00 -45.00  30.00   31
 17  ω    125.00 176.00   1.00   48.00    --  111.00  61.00  60.00   51
 18  ω     83.00 111.00   1.00   48.00    --  111.00  61.00  30.00   28
 19  ω    133.00 175.00   1.00   48.00    --  111.00  61.00 150.00   42
 20  ω     83.00 110.00   1.00   48.00    --  111.00  61.00 -30.00   27
 21  ω     83.00 113.00   1.00   48.00    --  111.00  61.00 150.00   30
 22  ω     88.00 147.00   1.00   48.00    --  111.00  45.00  90.00   59
 23  ω    126.00 151.00   1.00   48.00    --  111.00  45.00 -60.00   25
 24  ω     83.00 131.00   1.00   48.00    --  111.00  61.00-150.00   48
 25  ω    139.00 174.00   1.00   48.00    --  111.00  61.00-150.00   35
 26  ω     83.00 110.00   1.00   48.00    --  111.00  61.00  60.00   27
 27  ω     39.00 101.00   1.00   48.00    --  111.00 -94.00-150.00   62
 28  ω     83.00 178.00   1.00   48.00    --  111.00  61.00 -60.00   95
 29  ω     83.00 110.00   1.00   48.00    --  111.00  61.00-180.00   27
 30  ω    127.00 176.00   1.00   48.00    --  111.00  61.00-180.00   49
 31  ω    127.00 178.00   1.00   48.00    --  111.00  61.00-120.00   51
 32  ω    124.00 175.00   1.00   48.00    --  111.00  45.00  30.00   51
 33  ω     83.00 109.00   1.00   48.00    --  111.00  61.00-120.00   26
 34  ω    137.00 177.00   1.00   48.00    --  111.00  61.00 120.00   40
 35  ω     83.00 111.00   1.00   48.00    --  111.00  61.00 120.00   28
 36  ω     84.00 109.00   1.00   48.00    --  111.00-111.00-150.00   25
 37  ω     43.00  77.00   1.00   48.00    --  111.00 -94.00  60.00   34
 38  ω     87.00 166.00   1.00   48.00    --  111.00  45.00-150.00   79
 39  ω     87.00 113.00   1.00   48.00    --  111.00  45.00   0.00   26
 40  ω    117.00 158.00   1.00   48.00    --  111.00  45.00   0.00   41
 41  ω     87.00 152.00   1.00   48.00    --  111.00  45.00 120.00   65
 42  ω     87.00 118.00   1.00   48.00    --  111.00  45.00  30.00   31
 43  ω     42.00 109.00   1.00   48.00    --  111.00-111.00  60.00   67
 44  ω     87.00 119.00   1.00   48.00    --  111.00  45.00 -30.00   32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0020615000
_diffrn_orient_matrix_UB_12      0.0436147000
_diffrn_orient_matrix_UB_13      0.0514192000
_diffrn_orient_matrix_UB_21      -0.0783390000
_diffrn_orient_matrix_UB_22      -0.0785685000
_diffrn_orient_matrix_UB_23      0.0211085000
_diffrn_orient_matrix_UB_31      0.1519006000
_diffrn_orient_matrix_UB_32      -0.0400065000
_diffrn_orient_matrix_UB_33      0.0146574000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6294
_reflns_number_total             7640
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.95a 64-bit (release 03-11-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         7640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+1.3339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1022
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13), C14(H14),
 C43(H43), C44(H44), C45(H45), C46(H46)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.65019(13) 0.85015(7) 0.35482(4) 0.0322(3) Uani 1 1 d . . . . .
F2 F 0.85096(14) 0.95453(8) 0.39924(5) 0.0395(3) Uani 1 1 d . . . . .
F3 F 0.83428(15) 0.99407(8) 0.49753(5) 0.0432(3) Uani 1 1 d . . . . .
F4 F 0.61733(15) 0.92257(9) 0.55125(4) 0.0422(3) Uani 1 1 d . . . . .
F5 F 0.42818(15) 0.81341(8) 0.51008(4) 0.0394(3) Uani 1 1 d . . . . .
F6 F 0.41216(13) 0.73983(7) 0.28540(4) 0.0284(2) Uani 1 1 d . . . . .
F7 F 0.29957(14) 0.84200(8) 0.21403(4) 0.0348(3) Uani 1 1 d . . . . .
F8 F 0.16167(14) 0.99000(8) 0.23695(4) 0.0394(3) Uani 1 1 d . . . . .
F9 F 0.13435(16) 1.03376(8) 0.33441(5) 0.0411(3) Uani 1 1 d . . . . .
F10 F 0.24503(14) 0.93262(7) 0.40691(4) 0.0338(3) Uani 1 1 d . . . . .
F11 F 0.44166(12) 0.48183(7) 0.22179(4) 0.0283(2) Uani 1 1 d . . . . .
F12 F 0.40261(14) 0.55951(7) 0.13414(4) 0.0319(3) Uani 1 1 d . . . . .
F13 F 0.18772(15) 0.68069(8) 0.12018(4) 0.0373(3) Uani 1 1 d . . . . .
F14 F 0.01307(15) 0.72183(8) 0.19626(5) 0.0423(3) Uani 1 1 d . . . . .
F15 F 0.04612(14) 0.64150(7) 0.28428(4) 0.0360(3) Uani 1 1 d . . . . .
F16 F 0.44272(13) 0.39228(7) 0.37681(4) 0.0292(2) Uani 1 1 d . . . . .
F17 F 0.49355(14) 0.22588(7) 0.36723(5) 0.0373(3) Uani 1 1 d . . . . .
F18 F 0.38085(14) 0.13910(7) 0.28497(5) 0.0375(3) Uani 1 1 d . . . . .
F19 F 0.21561(14) 0.22439(7) 0.21420(4) 0.0339(3) Uani 1 1 d . . . . .
F20 F 0.15306(13) 0.38899(7) 0.22512(4) 0.0297(2) Uani 1 1 d . . . . .
N1 N 0.45851(17) 0.68234(9) 0.37942(5) 0.0221(3) Uani 1 1 d . . . . .
N2 N 0.39577(17) 0.55453(9) 0.33711(5) 0.0220(3) Uani 1 1 d . . . . .
C1 C 0.0264(2) 0.73884(11) 0.48679(6) 0.0240(4) Uani 1 1 d . . . . .
C2 C -0.0630(2) 0.66289(11) 0.48190(6) 0.0234(4) Uani 1 1 d . . . . .
C3 C -0.0341(2) 0.60109(11) 0.44640(6) 0.0233(4) Uani 1 1 d . . . . .
H3 H 0.042414 0.610870 0.423925 0.028 Uiso 1 1 calc R U . . .
C4 C -0.1143(2) 0.52548(11) 0.44305(6) 0.0225(3) Uani 1 1 d . . . . .
C5 C -0.0830(2) 0.46132(11) 0.40634(6) 0.0232(4) Uani 1 1 d . . . . .
C6 C -0.1607(2) 0.38619(12) 0.40505(7) 0.0261(4) Uani 1 1 d . . . . .
H6 H -0.139796 0.344115 0.380864 0.031 Uiso 1 1 calc R U . . .
C7 C -0.2722(2) 0.37057(12) 0.43956(7) 0.0277(4) Uani 1 1 d . . . . .
H7 H -0.323824 0.317658 0.438559 0.033 Uiso 1 1 calc R U . . .
C8 C -0.3063(2) 0.43035(12) 0.47408(7) 0.0278(4) Uani 1 1 d . . . . .
H8 H -0.382095 0.418848 0.496536 0.033 Uiso 1 1 calc R U . . .
C9 C -0.2296(2) 0.51000(12) 0.47694(6) 0.0249(4) Uani 1 1 d . . . . .
C10 C -0.2607(2) 0.57320(12) 0.51195(6) 0.0268(4) Uani 1 1 d . . . . .
H10 H -0.338598 0.564068 0.533968 0.032 Uiso 1 1 calc R U . . .
C11 C -0.1799(2) 0.64937(12) 0.51523(6) 0.0252(4) Uani 1 1 d . . . . .
C12 C -0.2069(2) 0.71387(13) 0.55150(7) 0.0306(4) Uani 1 1 d . . . . .
H12 H -0.285856 0.706791 0.573323 0.037 Uiso 1 1 calc R U . . .
C13 C -0.1209(2) 0.78511(13) 0.55513(7) 0.0312(4) Uani 1 1 d . . . . .
H13 H -0.139957 0.826755 0.579764 0.037 Uiso 1 1 calc R U . . .
C14 C -0.0031(2) 0.79827(12) 0.52269(7) 0.0276(4) Uani 1 1 d . . . . .
H14 H 0.055691 0.848485 0.525815 0.033 Uiso 1 1 calc R U . . .
C15 C 0.1492(2) 0.74861(11) 0.45534(6) 0.0250(4) Uani 1 1 d . . . . .
C16 C 0.2576(2) 0.75404(11) 0.43101(6) 0.0241(4) Uani 1 1 d . . . . .
C17 C 0.5259(2) 0.82745(11) 0.42936(6) 0.0243(4) Uani 1 1 d . . . . .
C18 C 0.6394(2) 0.86607(12) 0.40414(7) 0.0267(4) Uani 1 1 d . . . . .
C19 C 0.7438(2) 0.92076(12) 0.42585(7) 0.0297(4) Uani 1 1 d . . . . .
C20 C 0.7353(2) 0.94086(12) 0.47555(8) 0.0321(4) Uani 1 1 d . . . . .
C21 C 0.6255(2) 0.90468(13) 0.50262(7) 0.0313(4) Uani 1 1 d . . . . .
C22 C 0.5266(2) 0.84805(12) 0.47989(7) 0.0287(4) Uani 1 1 d . . . . .
C23 C 0.3331(2) 0.83057(11) 0.35032(6) 0.0231(4) Uani 1 1 d . . . . .
C24 C 0.3422(2) 0.81201(11) 0.30023(6) 0.0238(4) Uani 1 1 d . . . . .
C25 C 0.2841(2) 0.86338(12) 0.26225(7) 0.0275(4) Uani 1 1 d . . . . .
C26 C 0.2138(2) 0.93822(13) 0.27357(7) 0.0298(4) Uani 1 1 d . . . . .
C27 C 0.2017(2) 0.96033(12) 0.32289(7) 0.0293(4) Uani 1 1 d . . . . .
C28 C 0.2601(2) 0.90715(12) 0.35968(7) 0.0275(4) Uani 1 1 d . . . . .
C29 C 0.0306(2) 0.47872(11) 0.37187(6) 0.0231(4) Uani 1 1 d . . . . .
C30 C 0.1261(2) 0.49725(11) 0.34356(6) 0.0233(4) Uani 1 1 d . . . . .
C31 C 0.2382(2) 0.55320(11) 0.25607(6) 0.0231(4) Uani 1 1 d . . . . .
C32 C 0.3293(2) 0.53895(11) 0.21656(6) 0.0231(4) Uani 1 1 d . . . . .
C33 C 0.3138(2) 0.57915(11) 0.17099(7) 0.0262(4) Uani 1 1 d . . . . .
C34 C 0.2053(2) 0.64056(12) 0.16402(7) 0.0284(4) Uani 1 1 d . . . . .
C35 C 0.1160(2) 0.66033(12) 0.20259(8) 0.0297(4) Uani 1 1 d . . . . .
C36 C 0.1340(2) 0.61730(12) 0.24747(7) 0.0266(4) Uani 1 1 d . . . . .
C37 C 0.3032(2) 0.40025(11) 0.30011(6) 0.0226(4) Uani 1 1 d . . . . .
C38 C 0.3845(2) 0.35312(11) 0.33524(7) 0.0256(4) Uani 1 1 d . . . . .
C39 C 0.4119(2) 0.26639(11) 0.33151(7) 0.0276(4) Uani 1 1 d . . . . .
C40 C 0.3546(2) 0.22296(11) 0.29052(7) 0.0286(4) Uani 1 1 d . . . . .
C41 C 0.2706(2) 0.26642(12) 0.25453(7) 0.0274(4) Uani 1 1 d . . . . .
C42 C 0.2444(2) 0.35241(11) 0.26029(6) 0.0242(4) Uani 1 1 d . . . . .
C43 C 0.3592(2) 0.62586(11) 0.36082(6) 0.0225(3) Uani 1 1 d . . . . .
H43 H 0.256943 0.637188 0.364719 0.027 Uiso 1 1 calc R U . . .
C44 C 0.6031(2) 0.66419(11) 0.37618(6) 0.0252(4) Uani 1 1 d . . . . .
H44 H 0.675353 0.701834 0.390796 0.030 Uiso 1 1 calc R U . . .
C45 C 0.6486(2) 0.59132(11) 0.35184(6) 0.0249(4) Uani 1 1 d . . . . .
H45 H 0.750947 0.578697 0.349263 0.030 Uiso 1 1 calc R U . . .
C46 C 0.5410(2) 0.53798(11) 0.33156(6) 0.0240(4) Uani 1 1 d . . . . .
H46 H 0.568985 0.488922 0.313424 0.029 Uiso 1 1 calc R U . . .
B1 B 0.3934(2) 0.77535(12) 0.39944(7) 0.0231(4) Uani 1 1 d . . . . .
B2 B 0.2586(2) 0.49988(12) 0.30780(7) 0.0220(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C18 1.355(2) . ?
F2 C19 1.338(2) . ?
F3 C20 1.338(2) . ?
F4 C21 1.340(2) . ?
F5 C22 1.345(2) . ?
F6 C24 1.363(2) . ?
F7 C25 1.350(2) . ?
F8 C26 1.342(2) . ?
F9 C27 1.344(2) . ?
F10 C28 1.342(2) . ?
F11 C32 1.354(2) . ?
F12 C33 1.338(2) . ?
F13 C34 1.337(2) . ?
F14 C35 1.343(2) . ?
F15 C36 1.350(2) . ?
F16 C38 1.357(2) . ?
F17 C39 1.341(2) . ?
F18 C40 1.344(2) . ?
F19 C41 1.342(2) . ?
F20 C42 1.351(2) . ?
N1 C43 1.339(2) . ?
N1 C44 1.342(2) . ?
N1 B1 1.669(2) . ?
N2 C43 1.334(2) . ?
N2 C46 1.350(2) . ?
N2 B2 1.671(3) . ?
C1 C2 1.439(3) . ?
C1 C14 1.374(2) . ?
C1 C15 1.433(3) . ?
C2 C3 1.391(2) . ?
C2 C11 1.430(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(3) . ?
C4 C5 1.444(2) . ?
C4 C9 1.435(2) . ?
C5 C6 1.369(3) . ?
C5 C29 1.439(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.421(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.362(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.426(3) . ?
C9 C10 1.402(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(3) . ?
C11 C12 1.432(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.359(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.420(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.204(3) . ?
C16 B1 1.558(3) . ?
C17 C18 1.392(3) . ?
C17 C22 1.394(2) . ?
C17 B1 1.627(3) . ?
C18 C19 1.381(3) . ?
C19 C20 1.376(3) . ?
C20 C21 1.377(3) . ?
C21 C22 1.379(3) . ?
C23 C24 1.382(2) . ?
C23 C28 1.396(3) . ?
C23 B1 1.648(3) . ?
C24 C25 1.382(3) . ?
C25 C26 1.374(3) . ?
C26 C27 1.377(3) . ?
C27 C28 1.377(3) . ?
C29 C30 1.211(3) . ?
C30 B2 1.568(3) . ?
C31 C32 1.390(2) . ?
C31 C36 1.387(3) . ?
C31 B2 1.623(2) . ?
C32 C33 1.377(2) . ?
C33 C34 1.379(3) . ?
C34 C35 1.377(3) . ?
C35 C36 1.383(3) . ?
C37 C38 1.381(3) . ?
C37 C42 1.390(2) . ?
C37 B2 1.627(2) . ?
C38 C39 1.385(3) . ?
C39 C40 1.374(3) . ?
C40 C41 1.379(3) . ?
C41 C42 1.377(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.387(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.374(3) . ?
C46 H46 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
C43 N1 C44 118.13(15) . . ?
C43 N1 B1 117.21(15) . . ?
C44 N1 B1 124.31(15) . . ?
C43 N2 C46 118.43(16) . . ?
C43 N2 B2 117.32(15) . . ?
C46 N2 B2 123.41(14) . . ?
C14 C1 C2 119.83(17) . . ?
C14 C1 C15 121.42(17) . . ?
C15 C1 C2 118.68(16) . . ?
C3 C2 C1 120.98(16) . . ?
C3 C2 C11 119.54(17) . . ?
C11 C2 C1 119.44(16) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.56(16) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 121.30(16) . . ?
C3 C4 C9 119.63(16) . . ?
C9 C4 C5 119.07(16) . . ?
C6 C5 C4 119.92(16) . . ?
C6 C5 C29 121.72(16) . . ?
C29 C5 C4 118.36(16) . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.59(17) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.96(17) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.88(17) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 118.55(16) . . ?
C10 C9 C4 118.67(17) . . ?
C10 C9 C8 122.78(17) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.59(17) . . ?
C11 C10 H10 119.2 . . ?
C2 C11 C12 118.35(17) . . ?
C10 C11 C2 118.98(16) . . ?
C10 C11 C12 122.66(17) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.87(18) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.05(17) . . ?
C14 C13 H13 119.5 . . ?
C1 C14 C13 120.44(18) . . ?
C1 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C1 176.0(2) . . ?
C15 C16 B1 171.63(18) . . ?
C18 C17 C22 113.74(17) . . ?
C18 C17 B1 121.18(16) . . ?
C22 C17 B1 124.48(17) . . ?
F1 C18 C17 118.92(17) . . ?
F1 C18 C19 116.56(17) . . ?
C19 C18 C17 124.52(17) . . ?
F2 C19 C18 121.02(18) . . ?
F2 C19 C20 120.11(18) . . ?
C20 C19 C18 118.86(18) . . ?
F3 C20 C19 120.21(19) . . ?
F3 C20 C21 120.34(18) . . ?
C19 C20 C21 119.44(18) . . ?
F4 C21 C20 120.10(18) . . ?
F4 C21 C22 120.08(18) . . ?
C20 C21 C22 119.79(18) . . ?
F5 C22 C17 121.33(17) . . ?
F5 C22 C21 115.11(16) . . ?
C21 C22 C17 123.56(18) . . ?
C24 C23 C28 113.94(16) . . ?
C24 C23 B1 129.48(16) . . ?
C28 C23 B1 116.58(15) . . ?
F6 C24 C23 120.53(16) . . ?
F6 C24 C25 115.58(15) . . ?
C23 C24 C25 123.89(17) . . ?
F7 C25 C24 120.68(17) . . ?
F7 C25 C26 119.55(17) . . ?
C26 C25 C24 119.75(17) . . ?
F8 C26 C25 120.19(17) . . ?
F8 C26 C27 120.75(18) . . ?
C25 C26 C27 119.03(17) . . ?
F9 C27 C26 119.56(17) . . ?
F9 C27 C28 120.94(17) . . ?
C28 C27 C26 119.49(17) . . ?
F10 C28 C23 119.65(16) . . ?
F10 C28 C27 116.45(16) . . ?
C27 C28 C23 123.89(17) . . ?
C30 C29 C5 176.98(18) . . ?
C29 C30 B2 167.39(18) . . ?
C32 C31 B2 121.52(16) . . ?
C36 C31 C32 114.18(16) . . ?
C36 C31 B2 124.28(16) . . ?
F11 C32 C31 119.58(15) . . ?
F11 C32 C33 115.99(16) . . ?
C33 C32 C31 124.43(17) . . ?
F12 C33 C32 120.84(17) . . ?
F12 C33 C34 120.40(16) . . ?
C32 C33 C34 118.76(17) . . ?
F13 C34 C33 120.10(17) . . ?
F13 C34 C35 120.44(18) . . ?
C35 C34 C33 119.46(17) . . ?
F14 C35 C34 119.46(17) . . ?
F14 C35 C36 120.79(18) . . ?
C34 C35 C36 119.75(18) . . ?
F15 C36 C31 119.87(16) . . ?
F15 C36 C35 116.84(17) . . ?
C35 C36 C31 123.28(17) . . ?
C38 C37 C42 114.10(16) . . ?
C38 C37 B2 123.55(16) . . ?
C42 C37 B2 121.79(16) . . ?
F16 C38 C37 119.52(15) . . ?
F16 C38 C39 116.03(17) . . ?
C37 C38 C39 124.45(18) . . ?
F17 C39 C38 120.41(18) . . ?
F17 C39 C40 120.80(16) . . ?
C40 C39 C38 118.79(18) . . ?
F18 C40 C39 120.72(18) . . ?
F18 C40 C41 119.90(18) . . ?
C39 C40 C41 119.38(17) . . ?
F19 C41 C40 119.56(16) . . ?
F19 C41 C42 120.74(18) . . ?
C42 C41 C40 119.70(17) . . ?
F20 C42 C37 120.46(16) . . ?
F20 C42 C41 116.01(16) . . ?
C41 C42 C37 123.51(18) . . ?
N1 C43 H43 118.2 . . ?
N2 C43 N1 123.69(17) . . ?
N2 C43 H43 118.2 . . ?
N1 C44 H44 119.5 . . ?
N1 C44 C45 121.01(17) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 H45 121.1 . . ?
C46 C45 C44 117.88(18) . . ?
C46 C45 H45 121.1 . . ?
N2 C46 C45 120.72(16) . . ?
N2 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C16 B1 N1 106.61(14) . . ?
C16 B1 C17 114.63(14) . . ?
C16 B1 C23 108.00(16) . . ?
C17 B1 N1 109.57(15) . . ?
C17 B1 C23 109.83(14) . . ?
C23 B1 N1 107.96(13) . . ?
C30 B2 N2 107.10(13) . . ?
C30 B2 C31 118.58(16) . . ?
C30 B2 C37 104.64(14) . . ?
C31 B2 N2 101.01(13) . . ?
C31 B2 C37 113.79(14) . . ?
C37 B2 N2 111.63(15) . . ?

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
F1 C18 C19 F2 -1.2(3) . . . . ?
F1 C18 C19 C20 178.27(18) . . . . ?
F2 C19 C20 F3 -0.2(3) . . . . ?
F2 C19 C20 C21 -179.12(18) . . . . ?
F3 C20 C21 F4 -0.1(3) . . . . ?
F3 C20 C21 C22 -178.18(19) . . . . ?
F4 C21 C22 F5 -1.0(3) . . . . ?
F4 C21 C22 C17 178.64(19) . . . . ?
F6 C24 C25 F7 -0.8(3) . . . . ?
F6 C24 C25 C26 -178.91(17) . . . . ?
F7 C25 C26 F8 -0.5(3) . . . . ?
F7 C25 C26 C27 -178.50(18) . . . . ?
F8 C26 C27 F9 1.4(3) . . . . ?
F8 C26 C27 C28 -178.08(18) . . . . ?
F9 C27 C28 F10 0.3(3) . . . . ?
F9 C27 C28 C23 -179.17(18) . . . . ?
F11 C32 C33 F12 2.3(3) . . . . ?
F11 C32 C33 C34 -177.38(16) . . . . ?
F12 C33 C34 F13 0.3(3) . . . . ?
F12 C33 C34 C35 -179.43(17) . . . . ?
F13 C34 C35 F14 -1.6(3) . . . . ?
F13 C34 C35 C36 178.99(18) . . . . ?
F14 C35 C36 F15 -1.4(3) . . . . ?
F14 C35 C36 C31 179.87(18) . . . . ?
F16 C38 C39 F17 -1.0(3) . . . . ?
F16 C38 C39 C40 179.35(16) . . . . ?
F17 C39 C40 F18 -0.9(3) . . . . ?
F17 C39 C40 C41 179.79(17) . . . . ?
F18 C40 C41 F19 0.1(3) . . . . ?
F18 C40 C41 C42 -179.77(16) . . . . ?
F19 C41 C42 F20 4.4(3) . . . . ?
F19 C41 C42 C37 -177.29(16) . . . . ?
N1 C44 C45 C46 -0.6(3) . . . . ?
C1 C2 C3 C4 176.51(17) . . . . ?
C1 C2 C11 C10 -176.51(17) . . . . ?
C1 C2 C11 C12 2.0(3) . . . . ?
C2 C1 C14 C13 0.2(3) . . . . ?
C2 C3 C4 C5 -179.57(17) . . . . ?
C2 C3 C4 C9 -0.2(3) . . . . ?
C2 C11 C12 C13 -1.8(3) . . . . ?
C3 C2 C11 C10 1.3(3) . . . . ?
C3 C2 C11 C12 179.77(17) . . . . ?
C3 C4 C5 C6 177.81(17) . . . . ?
C3 C4 C5 C29 -2.1(3) . . . . ?
C3 C4 C9 C8 -177.46(17) . . . . ?
C3 C4 C9 C10 1.6(3) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C4 C9 C10 C11 -1.6(3) . . . . ?
C5 C4 C9 C8 1.9(3) . . . . ?
C5 C4 C9 C10 -179.02(17) . . . . ?
C5 C6 C7 C8 1.2(3) . . . . ?
C6 C7 C8 C9 -0.8(3) . . . . ?
C7 C8 C9 C4 -0.8(3) . . . . ?
C7 C8 C9 C10 -179.80(18) . . . . ?
C8 C9 C10 C11 177.45(18) . . . . ?
C9 C4 C5 C6 -1.6(3) . . . . ?
C9 C4 C5 C29 178.53(16) . . . . ?
C9 C10 C11 C2 0.2(3) . . . . ?
C9 C10 C11 C12 -178.29(18) . . . . ?
C10 C11 C12 C13 176.64(19) . . . . ?
C11 C2 C3 C4 -1.2(3) . . . . ?
C11 C12 C13 C14 0.8(3) . . . . ?
C12 C13 C14 C1 0.0(3) . . . . ?
C14 C1 C2 C3 -178.98(17) . . . . ?
C14 C1 C2 C11 -1.2(3) . . . . ?
C15 C1 C2 C3 -1.9(3) . . . . ?
C15 C1 C2 C11 175.84(17) . . . . ?
C15 C1 C14 C13 -176.77(18) . . . . ?
C17 C18 C19 F2 179.07(18) . . . . ?
C17 C18 C19 C20 -1.5(3) . . . . ?
C18 C17 C22 F5 -177.26(17) . . . . ?
C18 C17 C22 C21 3.1(3) . . . . ?
C18 C17 B1 N1 73.5(2) . . . . ?
C18 C17 B1 C16 -166.71(17) . . . . ?
C18 C17 B1 C23 -44.9(2) . . . . ?
C18 C19 C20 F3 -179.58(18) . . . . ?
C18 C19 C20 C21 1.4(3) . . . . ?
C19 C20 C21 F4 178.91(19) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
C20 C21 C22 F5 177.09(18) . . . . ?
C20 C21 C22 C17 -3.2(3) . . . . ?
C22 C17 C18 F1 179.54(17) . . . . ?
C22 C17 C18 C19 -0.7(3) . . . . ?
C22 C17 B1 N1 -115.96(19) . . . . ?
C22 C17 B1 C16 3.8(3) . . . . ?
C22 C17 B1 C23 125.61(19) . . . . ?
C23 C24 C25 F7 178.77(18) . . . . ?
C23 C24 C25 C26 0.7(3) . . . . ?
C24 C23 C28 F10 -179.51(17) . . . . ?
C24 C23 C28 C27 0.0(3) . . . . ?
C24 C23 B1 N1 -5.5(3) . . . . ?
C24 C23 B1 C16 -120.4(2) . . . . ?
C24 C23 B1 C17 113.9(2) . . . . ?
C24 C25 C26 F8 177.65(17) . . . . ?
C24 C25 C26 C27 -0.4(3) . . . . ?
C25 C26 C27 F9 179.39(18) . . . . ?
C25 C26 C27 C28 -0.1(3) . . . . ?
C26 C27 C28 F10 179.78(18) . . . . ?
C26 C27 C28 C23 0.3(3) . . . . ?
C28 C23 C24 F6 179.11(16) . . . . ?
C28 C23 C24 C25 -0.5(3) . . . . ?
C28 C23 B1 N1 173.65(16) . . . . ?
C28 C23 B1 C16 58.7(2) . . . . ?
C28 C23 B1 C17 -66.9(2) . . . . ?
C29 C5 C6 C7 179.93(17) . . . . ?
C29 C30 B2 N2 -110.7(8) . . . . ?
C29 C30 B2 C31 136.1(8) . . . . ?
C29 C30 B2 C37 8.0(9) . . . . ?
C31 C32 C33 F12 -177.39(17) . . . . ?
C31 C32 C33 C34 2.9(3) . . . . ?
C32 C31 C36 F15 -175.20(16) . . . . ?
C32 C31 C36 C35 3.5(3) . . . . ?
C32 C31 B2 N2 82.44(18) . . . . ?
C32 C31 B2 C30 -161.00(16) . . . . ?
C32 C31 B2 C37 -37.3(2) . . . . ?
C32 C33 C34 F13 179.97(17) . . . . ?
C32 C33 C34 C35 0.2(3) . . . . ?
C33 C34 C35 F14 178.14(17) . . . . ?
C33 C34 C35 C36 -1.3(3) . . . . ?
C34 C35 C36 F15 178.01(17) . . . . ?
C34 C35 C36 C31 -0.7(3) . . . . ?
C36 C31 C32 F11 175.67(16) . . . . ?
C36 C31 C32 C33 -4.7(3) . . . . ?
C36 C31 B2 N2 -95.8(2) . . . . ?
C36 C31 B2 C30 20.8(3) . . . . ?
C36 C31 B2 C37 144.50(18) . . . . ?
C37 C38 C39 F17 179.26(17) . . . . ?
C37 C38 C39 C40 -0.4(3) . . . . ?
C38 C37 C42 F20 174.89(15) . . . . ?
C38 C37 C42 C41 -3.3(3) . . . . ?
C38 C37 B2 N2 38.1(2) . . . . ?
C38 C37 B2 C30 -77.4(2) . . . . ?
C38 C37 B2 C31 151.66(17) . . . . ?
C38 C39 C40 F18 178.73(17) . . . . ?
C38 C39 C40 C41 -0.5(3) . . . . ?
C39 C40 C41 F19 179.38(16) . . . . ?
C39 C40 C41 C42 -0.5(3) . . . . ?
C40 C41 C42 F20 -175.70(16) . . . . ?
C40 C41 C42 C37 2.6(3) . . . . ?
C42 C37 C38 F16 -177.52(15) . . . . ?
C42 C37 C38 C39 2.2(3) . . . . ?
C42 C37 B2 N2 -151.04(15) . . . . ?
C42 C37 B2 C30 93.46(19) . . . . ?
C42 C37 B2 C31 -37.5(2) . . . . ?
C43 N1 C44 C45 3.5(2) . . . . ?
C43 N1 B1 C16 45.36(19) . . . . ?
C43 N1 B1 C17 169.95(14) . . . . ?
C43 N1 B1 C23 -70.47(18) . . . . ?
C43 N2 C46 C45 2.9(2) . . . . ?
C43 N2 B2 C30 -43.35(19) . . . . ?
C43 N2 B2 C31 81.38(17) . . . . ?
C43 N2 B2 C37 -157.34(14) . . . . ?
C44 N1 C43 N2 -3.4(2) . . . . ?
C44 N1 B1 C16 -141.59(16) . . . . ?
C44 N1 B1 C17 -17.0(2) . . . . ?
C44 N1 B1 C23 102.58(18) . . . . ?
C44 C45 C46 N2 -2.7(2) . . . . ?
C46 N2 C43 N1 0.1(2) . . . . ?
C46 N2 B2 C30 147.34(15) . . . . ?
C46 N2 B2 C31 -87.93(18) . . . . ?
C46 N2 B2 C37 33.4(2) . . . . ?
B1 N1 C43 N2 170.12(15) . . . . ?
B1 N1 C44 C45 -169.48(15) . . . . ?
B1 C17 C18 F1 -9.0(3) . . . . ?
B1 C17 C18 C19 170.78(18) . . . . ?
B1 C17 C22 F5 11.6(3) . . . . ?
B1 C17 C22 C21 -168.07(19) . . . . ?
B1 C23 C24 F6 -1.7(3) . . . . ?
B1 C23 C24 C25 178.74(18) . . . . ?
B1 C23 C28 F10 1.2(3) . . . . ?
B1 C23 C28 C27 -179.32(18) . . . . ?
B2 N2 C43 N1 -169.71(15) . . . . ?
B2 N2 C46 C45 172.15(15) . . . . ?
B2 C31 C32 F11 -2.7(3) . . . . ?
B2 C31 C32 C33 176.98(17) . . . . ?
B2 C31 C36 F15 3.1(3) . . . . ?
B2 C31 C36 C35 -178.20(18) . . . . ?
B2 C37 C38 F16 -6.1(3) . . . . ?
B2 C37 C38 C39 173.70(18) . . . . ?
B2 C37 C42 F20 3.3(3) . . . . ?
B2 C37 C42 C41 -174.95(17) . . . . ?

_olex2_date_sample_data_collection 2024-01-30
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.568
_oxdiff_exptl_absorpt_empirical_full_min 0.702
####################################################################### 
# 
# 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_3cx2Pym
_database_code_depnum_ccdc_archive 'CCDC 2337395'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-03-04 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;

# was louis28

_audit_creation_date             2021-05-01
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H32 B2 N2, C6 H6'
_chemical_formula_sum            'C36 H38 B2 N2'
_chemical_formula_weight         520.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         C36H38B2N2
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.53870(10)
_cell_length_b                   20.1073(2)
_cell_length_c                   14.4086(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.080(2)
_cell_angle_gamma                90
_cell_volume                     2974.03(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26703
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.7800
_cell_measurement_theta_min      3.7800
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1112
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -3 -9 0.0305
-1 3 9 0.0305
-5 -1 5 0.0753
5 1 -5 0.0753
-1 3 -5 0.0514
1 -3 5 0.0514
4 5 -1 0.0851
-2 -5 3 0.1080
2 -5 -2 0.0672
0 1 0 0.1029

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.4919 -3.3154 -9.0475 0.5397 0.2232 -0.8117
-1.4919 3.3154 9.0475 -0.5397 -0.2232 0.8117
-5.0150 -1.0383 5.0187 0.1929 -0.5496 0.5911
5.0150 1.0383 -5.0187 -0.1929 0.5496 -0.5911
-1.0086 3.0197 -5.0162 0.1462 -0.3012 -0.5524
1.0086 -3.0197 5.0162 -0.1462 0.3012 0.5524
4.0072 5.0384 -1.0023 -0.5586 0.3077 -0.2933
-1.9997 -5.0349 3.0089 0.3050 -0.0283 0.4574
2.0131 -5.0047 -2.0100 0.2492 0.4318 -0.0914
-0.0013 1.0037 0.0005 -0.0604 -0.0393 -0.0269

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            65556
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.453
_diffrn_reflns_theta_min         3.841
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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 -18.00   1.00    1.50    --  -38.50 -37.00 -30.00   92
  2  ω    -64.00  30.00   1.00    1.50    --  -38.50  57.00 150.00   94
  3  ω    -21.00  73.00   1.00    1.50    --   42.70 -77.00   0.00   94
  4  ω     12.00  42.00   1.00    1.50    --   42.70  80.00-168.23   30
  5  ω     18.00 111.00   1.00    1.50    --   42.70  57.00  30.00   93
  6  ω     12.00  42.00   1.00    1.50    --   42.70  78.00-122.42   30
  7  ω     11.00  42.00   1.00    1.50    --   42.70  81.00 -63.47   31
  8  ω     11.00  42.00   1.00    1.50    --   42.70  82.00  99.97   31
  9  ω     18.00 111.00   1.00    1.50    --   42.70  57.00-180.00   93
 10  ω     15.00 112.00   1.00    1.50    --   42.70  68.00  82.62   97
 11  ω      9.00 120.00   1.00    1.50    --   42.70  19.00 -90.00  111
 12  ω     15.00 112.00   1.00    1.50    --   42.70  67.00 -79.15   97
 13  ω    -21.00  73.00   1.00    1.50    --   42.70 -77.00-120.00   94
 14  ω     14.00 112.00   1.00    1.50    --   42.70  70.00 119.21   98
 15  ω      4.00  80.00   1.00    1.50    --   42.70 -97.00 158.00   76
 16  ω     11.00  42.00   1.00    1.50    --   42.70  81.00  -0.63   31
 17  ω     84.00 178.00   1.00    6.50    --  111.00  63.00 111.11   94
 18  ω     83.00 178.00   1.00    6.50    --  111.00  70.00  93.10   95
 19  ω     84.00 178.00   1.00    6.50    --  111.00  66.00-117.70   94
 20  ω     42.00 122.00   1.00    6.50    --  111.00-137.00-136.63   80
 21  ω     83.00 178.00   1.00    6.50    --  111.00  68.00 -83.45   95
 22  ω     85.00 178.00   1.00    6.50    --  111.00  61.00 120.00   93
 23  ω     41.00 113.00   1.00    6.50    --  111.00-125.00  30.00   72
 24  ω     87.00 178.00   1.00    6.50    --  111.00  54.00-123.12   91
 25  ω     85.00 178.00   1.00    6.50    --  111.00  61.00 -90.00   93
 26  ω     84.00 111.00   1.00    6.50    --  111.00  63.00 -59.70   27
 27  ω     85.00 112.00   1.00    6.50    --  111.00  60.00 -45.82   27
 28  ω     86.00 114.00   1.00    6.50    --  111.00  56.00  48.19   28
 29  ω    119.00 150.00   1.00    6.50    --  111.00  63.00 128.65   31
 30  ω     84.00 116.00   1.00    6.50    --  111.00  63.00 128.65   32
 31  ω     87.00 140.00   1.00    6.50    --  111.00  50.00 -86.96   53
 32  ω     42.00 113.00   1.00    6.50    --  111.00-125.00  60.00   71
 33  ω     83.00 110.00   1.00    6.50    --  111.00  70.00 130.63   27
 34  ω     89.00 150.00   1.00    6.50    --  111.00  45.00-180.00   61
 35  ω    151.00 178.00   1.00    6.50    --  111.00  68.00  67.80   27
 36  ω     85.00 111.00   1.00    6.50    --  111.00  61.00-150.00   26
 37  ω     85.00 113.00   1.00    6.50    --  111.00  61.00  90.00   28
 38  ω     85.00 160.00   1.00    6.50    --  111.00  61.00 150.00   75
 39  ω     85.00 112.00   1.00    6.50    --  111.00  61.00  30.00   27
 40  ω     82.00 172.00   1.00    6.50    --  111.00  71.00 -25.58   90
 41  ω     86.00 131.00   1.00    6.50    --  111.00  55.00  59.13   45
 42  ω     85.00 124.00   1.00    6.50    --  111.00  61.00   0.00   39
 43  ω     85.00 166.00   1.00    6.50    --  111.00  61.00 -30.00   81
 44  ω     85.00 111.00   1.00    6.50    --  111.00  61.00-180.00   26
 45  ω    130.00 177.00   1.00    6.50    --  111.00  61.00-180.00   47
 46  ω     32.00 107.00   1.00    6.50    --  111.00 -94.00  90.00   75
 47  ω     42.00 113.00   1.00    6.50    --  111.00-125.00 -60.00   71
 48  ω     86.00 111.00   1.00    6.50    --  111.00  61.00  60.00   25
 49  ω    124.00 177.00   1.00    6.50    --  111.00  61.00  60.00   53
 50  ω     89.00 133.00   1.00    6.50    --  111.00  45.00-120.00   44
 51  ω     83.00 110.00   1.00    6.50    --  111.00  68.00  67.80   27
 52  ω    153.00 178.00   1.00    6.50    --  111.00  63.00-169.28   25
 53  ω     85.00 111.00   1.00    6.50    --  111.00  61.00 -66.02   26
 54  ω     84.00 115.00   1.00    6.50    --  111.00  63.00-169.28   31
 55  ω    110.00 141.00   1.00    6.50    --  111.00 -77.00 -60.00   31
 56  ω     44.00 136.00   1.00    6.50    --  111.00 -61.00  90.00   92
 57  ω     49.00  94.00   1.00    6.50    --  111.00-125.00 -90.00   45
 58  ω     43.00  94.00   1.00    6.50    --  111.00 -77.00 -60.00   51
 59  ω     85.00 173.00   1.00    6.50    --  111.00  61.00  14.57   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0761415000
_diffrn_orient_matrix_UB_12      -0.0602848000
_diffrn_orient_matrix_UB_13      -0.0501189000
_diffrn_orient_matrix_UB_21      0.1284499000
_diffrn_orient_matrix_UB_22      -0.0389461000
_diffrn_orient_matrix_UB_23      0.0107805000
_diffrn_orient_matrix_UB_31      -0.0152079000
_diffrn_orient_matrix_UB_32      -0.0268217000
_diffrn_orient_matrix_UB_33      0.0970368000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5463
_reflns_number_total             6218
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0551P)²+0.9626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1114
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C19(H19A,H19B), C23(H23A,H23B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13), C14(H14),
 C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
  C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.31421(10) 0.33237(5) 0.13279(7) 0.0241(2) Uani 1 1 d . . . . .
N2 N 0.13126(10) 0.30214(5) 0.19205(7) 0.0252(2) Uani 1 1 d . . . . .
C1 C 0.64084(11) 0.41970(5) 0.41811(8) 0.0216(2) Uani 1 1 d . . . . .
C2 C 0.57142(10) 0.41875(5) 0.49348(8) 0.0205(2) Uani 1 1 d . . . . .
C3 C 0.43901(10) 0.40299(5) 0.47651(8) 0.0203(2) Uani 1 1 d . . . . .
H3 H 0.393438 0.392531 0.413468 0.024 Uiso 1 1 calc R . . . .
C4 C 0.37207(10) 0.40221(5) 0.54937(8) 0.0206(2) Uani 1 1 d . . . . .
C5 C 0.23512(11) 0.38544(5) 0.53185(8) 0.0214(2) Uani 1 1 d . . . . .
C6 C 0.17398(11) 0.38634(6) 0.60631(9) 0.0255(2) Uani 1 1 d . . . . .
H6 H 0.084437 0.374719 0.595235 0.031 Uiso 1 1 calc R . . . .
C7 C 0.24183(12) 0.40429(6) 0.69956(9) 0.0279(3) Uani 1 1 d . . . . .
H7 H 0.196568 0.405380 0.749556 0.034 Uiso 1 1 calc R . . . .
C8 C 0.37074(12) 0.41998(6) 0.71851(9) 0.0266(2) Uani 1 1 d . . . . .
H8 H 0.414614 0.431745 0.781458 0.032 Uiso 1 1 calc R . . . .
C9 C 0.44027(11) 0.41886(5) 0.64443(8) 0.0228(2) Uani 1 1 d . . . . .
C10 C 0.57296(11) 0.43396(6) 0.66165(8) 0.0251(2) Uani 1 1 d . . . . .
H10 H 0.618560 0.444207 0.724759 0.030 Uiso 1 1 calc R . . . .
C11 C 0.64031(11) 0.43439(6) 0.58871(8) 0.0228(2) Uani 1 1 d . . . . .
C12 C 0.77534(11) 0.45106(6) 0.60540(9) 0.0272(3) Uani 1 1 d . . . . .
H12 H 0.821981 0.461626 0.668129 0.033 Uiso 1 1 calc R . . . .
C13 C 0.83781(11) 0.45198(6) 0.53273(9) 0.0277(3) Uani 1 1 d . . . . .
H13 H 0.927362 0.463786 0.545180 0.033 Uiso 1 1 calc R . . . .
C14 C 0.77144(11) 0.43558(6) 0.43843(9) 0.0250(2) Uani 1 1 d . . . . .
H14 H 0.817454 0.435542 0.388842 0.030 Uiso 1 1 calc R . . . .
C15 C 0.57173(11) 0.40502(6) 0.32264(8) 0.0225(2) Uani 1 1 d . . . . .
C16 C 0.50864(11) 0.39387(6) 0.24314(8) 0.0229(2) Uani 1 1 d . . . . .
C17 C 0.53572(12) 0.35379(6) 0.07467(9) 0.0274(3) Uani 1 1 d . . . . .
H17A H 0.486136 0.346797 0.008348 0.033 Uiso 1 1 calc R . . . .
H17B H 0.604572 0.386902 0.072679 0.033 Uiso 1 1 calc R . . . .
C18 C 0.60170(13) 0.28822(7) 0.11142(10) 0.0345(3) Uani 1 1 d . . . . .
H18A H 0.661418 0.274986 0.071551 0.052 Uiso 1 1 calc GR . . . .
H18B H 0.535362 0.253696 0.108892 0.052 Uiso 1 1 calc GR . . . .
H18C H 0.650640 0.293918 0.177373 0.052 Uiso 1 1 calc GR . . . .
C19 C 0.36948(12) 0.45426(6) 0.09110(9) 0.0300(3) Uani 1 1 d . . . . .
H19A H 0.311075 0.469237 0.131957 0.036 Uiso 1 1 calc R . . . .
H19B H 0.438228 0.488390 0.095219 0.036 Uiso 1 1 calc R . . . .
C20 C 0.29063(16) 0.45158(8) -0.01175(11) 0.0434(3) Uani 1 1 d . . . . .
H20A H 0.345409 0.434233 -0.052850 0.065 Uiso 1 1 calc GR . . . .
H20B H 0.260708 0.496412 -0.032733 0.065 Uiso 1 1 calc GR . . . .
H20C H 0.215158 0.422365 -0.015668 0.065 Uiso 1 1 calc GR . . . .
C21 C 0.16672(10) 0.36699(5) 0.43729(8) 0.0222(2) Uani 1 1 d . . . . .
C22 C 0.11205(11) 0.34835(6) 0.35838(8) 0.0229(2) Uani 1 1 d . . . . .
C23 C -0.07200(12) 0.37315(6) 0.20041(9) 0.0307(3) Uani 1 1 d . . . . .
H23A H -0.113381 0.352833 0.138352 0.037 Uiso 1 1 calc R . . . .
H23B H -0.141796 0.381943 0.234658 0.037 Uiso 1 1 calc R . . . .
C24 C -0.01307(18) 0.43930(8) 0.18146(15) 0.0638(6) Uani 1 1 d . . . . .
H24A H 0.048305 0.432195 0.140466 0.096 Uiso 1 1 calc GR . . . .
H24B H 0.033001 0.458937 0.241974 0.096 Uiso 1 1 calc GR . . . .
H24C H -0.082471 0.469444 0.149695 0.096 Uiso 1 1 calc GR . . . .
C25 C -0.04281(11) 0.25027(6) 0.27847(9) 0.0266(2) Uani 1 1 d . . . . .
H25A H -0.099193 0.235390 0.217403 0.032 Uiso 1 1 calc R . . . .
H25B H 0.024429 0.215732 0.299732 0.032 Uiso 1 1 calc R . . . .
C26 C -0.12496(13) 0.25719(7) 0.35247(9) 0.0337(3) Uani 1 1 d . . . . .
H26A H -0.190255 0.292145 0.332582 0.051 Uiso 1 1 calc GR . . . .
H26B H -0.068611 0.268957 0.414185 0.051 Uiso 1 1 calc GR . . . .
H26C H -0.168823 0.214915 0.358209 0.051 Uiso 1 1 calc GR . . . .
C27 C 0.23792(11) 0.33860(6) 0.19471(8) 0.0233(2) Uani 1 1 d . . . . .
H27 H 0.260943 0.370958 0.243673 0.028 Uiso 1 1 calc R . . . .
C28 C 0.28266(13) 0.28605(7) 0.06427(9) 0.0314(3) Uani 1 1 d . . . . .
H28 H 0.334853 0.281099 0.018911 0.038 Uiso 1 1 calc R . . . .
C29 C 0.17577(14) 0.24566(7) 0.05884(10) 0.0385(3) Uani 1 1 d . . . . .
H29 H 0.154685 0.212197 0.011299 0.046 Uiso 1 1 calc R . . . .
C30 C 0.10061(13) 0.25505(7) 0.12390(10) 0.0346(3) Uani 1 1 d . . . . .
H30 H 0.025872 0.228030 0.120995 0.042 Uiso 1 1 calc R . . . .
C31 C 0.49018(14) 0.18528(8) 0.32265(11) 0.0401(3) Uani 1 1 d . . . . .
H31 H 0.551469 0.198581 0.287021 0.048 Uiso 1 1 calc R . . . .
C32 C 0.47142(15) 0.11859(7) 0.33895(12) 0.0417(3) Uani 1 1 d . . . . .
H32 H 0.520748 0.086009 0.314790 0.050 Uiso 1 1 calc R . . . .
C33 C 0.38179(14) 0.09894(7) 0.38993(11) 0.0402(3) Uani 1 1 d . . . . .
H33 H 0.369696 0.053034 0.400895 0.048 Uiso 1 1 calc R . . . .
C34 C 0.31006(14) 0.14586(8) 0.42480(11) 0.0412(3) Uani 1 1 d . . . . .
H34 H 0.247663 0.132460 0.459433 0.049 Uiso 1 1 calc R . . . .
C35 C 0.32882(18) 0.21242(9) 0.40945(12) 0.0512(4) Uani 1 1 d . . . . .
H35 H 0.279598 0.244926 0.433853 0.061 Uiso 1 1 calc R . . . .
C36 C 0.41923(17) 0.23204(7) 0.35855(12) 0.0469(4) Uani 1 1 d . . . . .
H36 H 0.432207 0.277988 0.348430 0.056 Uiso 1 1 calc R . . . .
B1 B 0.43814(13) 0.38530(7) 0.13465(9) 0.0237(3) Uani 1 1 d . . . . .
B2 B 0.02779(12) 0.31942(7) 0.26133(10) 0.0240(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C27 1.3352(15) . ?
N1 C28 1.3431(16) . ?
N1 B1 1.6803(16) . ?
N2 C27 1.3352(15) . ?
N2 C30 1.3496(16) . ?
N2 B2 1.6730(16) . ?
C1 C2 1.4402(16) . ?
C1 C14 1.3782(16) . ?
C1 C15 1.4341(16) . ?
C2 C3 1.3976(15) . ?
C2 C11 1.4346(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.3911(16) . ?
C4 C5 1.4476(15) . ?
C4 C9 1.4350(15) . ?
C5 C6 1.3709(17) . ?
C5 C21 1.4385(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.4184(17) . ?
C7 H7 0.9500 . ?
C7 C8 1.3609(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.4250(17) . ?
C9 C10 1.3972(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.3950(17) . ?
C11 C12 1.4283(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.3574(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.4192(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.2082(17) . ?
C16 B1 1.5810(17) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.5282(18) . ?
C17 B1 1.6149(17) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.5271(18) . ?
C19 B1 1.6231(18) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.2119(17) . ?
C22 B2 1.5875(17) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.519(2) . ?
C23 B2 1.6205(18) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.5243(17) . ?
C25 B2 1.6219(17) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.3765(18) . ?
C29 H29 0.9500 . ?
C29 C30 1.3704(19) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.383(2) . ?
C31 C36 1.373(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.373(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(3) . ?
C36 H36 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
C27 N1 C28 118.02(10) . . ?
C27 N1 B1 120.89(9) . . ?
C28 N1 B1 120.88(10) . . ?
C27 N2 C30 117.86(11) . . ?
C27 N2 B2 121.80(9) . . ?
C30 N2 B2 119.92(10) . . ?
C14 C1 C2 119.74(10) . . ?
C14 C1 C15 121.16(11) . . ?
C15 C1 C2 119.09(10) . . ?
C3 C2 C1 121.91(10) . . ?
C3 C2 C11 119.09(10) . . ?
C11 C2 C1 119.00(10) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.83(10) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 121.79(10) . . ?
C3 C4 C9 119.19(10) . . ?
C9 C4 C5 119.01(10) . . ?
C6 C5 C4 119.15(10) . . ?
C6 C5 C21 121.41(10) . . ?
C21 C5 C4 119.43(10) . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.28(11) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.02(11) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.35(11) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C4 119.16(10) . . ?
C10 C9 C4 119.02(11) . . ?
C10 C9 C8 121.82(11) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.81(11) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C2 119.05(10) . . ?
C10 C11 C12 122.14(11) . . ?
C12 C11 C2 118.80(11) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.80(11) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.02(11) . . ?
C14 C13 H13 119.5 . . ?
C1 C14 C13 120.62(11) . . ?
C1 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C1 177.11(12) . . ?
C15 C16 B1 172.87(12) . . ?
H17A C17 H17B 107.3 . . ?
C18 C17 H17A 108.1 . . ?
C18 C17 H17B 108.1 . . ?
C18 C17 B1 116.62(10) . . ?
B1 C17 H17A 108.1 . . ?
B1 C17 H17B 108.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H19A C19 H19B 107.4 . . ?
C20 C19 H19A 108.2 . . ?
C20 C19 H19B 108.2 . . ?
C20 C19 B1 116.24(11) . . ?
B1 C19 H19A 108.2 . . ?
B1 C19 H19B 108.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C5 176.73(12) . . ?
C21 C22 B2 172.80(12) . . ?
H23A C23 H23B 107.4 . . ?
C24 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
C24 C23 B2 116.08(11) . . ?
B2 C23 H23A 108.3 . . ?
B2 C23 H23B 108.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C26 C25 B2 112.39(10) . . ?
B2 C25 H25A 109.1 . . ?
B2 C25 H25B 109.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 N2 124.03(11) . . ?
N1 C27 H27 118.0 . . ?
N2 C27 H27 118.0 . . ?
N1 C28 H28 119.5 . . ?
N1 C28 C29 120.95(12) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.9 . . ?
C30 C29 C28 118.17(12) . . ?
C30 C29 H29 120.9 . . ?
N2 C30 C29 120.94(12) . . ?
N2 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C32 C31 H31 120.4 . . ?
C36 C31 H31 120.4 . . ?
C36 C31 C32 119.27(14) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.63(14) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.89(14) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.84(15) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.17(14) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 120.19(14) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C16 B1 N1 105.93(9) . . ?
C16 B1 C17 110.99(10) . . ?
C16 B1 C19 110.97(10) . . ?
C17 B1 N1 109.25(9) . . ?
C17 B1 C19 114.24(10) . . ?
C19 B1 N1 104.95(9) . . ?
C22 B2 N2 106.95(9) . . ?
C22 B2 C23 113.44(10) . . ?
C22 B2 C25 111.38(10) . . ?
C23 B2 N2 104.24(10) . . ?
C23 B2 C25 112.96(10) . . ?
C25 B2 N2 107.23(9) . . ?

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 C28 C29 C30 1.5(2) . . . . ?
C1 C2 C3 C4 -179.90(10) . . . . ?
C1 C2 C11 C10 179.55(10) . . . . ?
C1 C2 C11 C12 0.62(16) . . . . ?
C2 C1 C14 C13 -0.94(17) . . . . ?
C2 C3 C4 C5 -179.58(10) . . . . ?
C2 C3 C4 C9 0.83(16) . . . . ?
C2 C11 C12 C13 -0.16(17) . . . . ?
C3 C2 C11 C10 -0.50(16) . . . . ?
C3 C2 C11 C12 -179.42(10) . . . . ?
C3 C4 C5 C6 -179.16(10) . . . . ?
C3 C4 C5 C21 2.02(16) . . . . ?
C3 C4 C9 C8 178.14(10) . . . . ?
C3 C4 C9 C10 -1.45(16) . . . . ?
C4 C5 C6 C7 0.94(17) . . . . ?
C4 C9 C10 C11 1.12(17) . . . . ?
C5 C4 C9 C8 -1.47(16) . . . . ?
C5 C4 C9 C10 178.94(10) . . . . ?
C5 C6 C7 C8 -1.30(18) . . . . ?
C6 C7 C8 C9 0.20(18) . . . . ?
C7 C8 C9 C4 1.16(17) . . . . ?
C7 C8 C9 C10 -179.27(11) . . . . ?
C8 C9 C10 C11 -178.45(11) . . . . ?
C9 C4 C5 C6 0.43(16) . . . . ?
C9 C4 C5 C21 -178.38(10) . . . . ?
C9 C10 C11 C2 -0.15(17) . . . . ?
C9 C10 C11 C12 178.74(11) . . . . ?
C10 C11 C12 C13 -179.05(11) . . . . ?
C11 C2 C3 C4 0.15(16) . . . . ?
C11 C12 C13 C14 -0.86(18) . . . . ?
C12 C13 C14 C1 1.43(18) . . . . ?
C14 C1 C2 C3 179.97(11) . . . . ?
C14 C1 C2 C11 -0.07(16) . . . . ?
C15 C1 C2 C3 0.94(16) . . . . ?
C15 C1 C2 C11 -179.10(10) . . . . ?
C15 C1 C14 C13 178.07(11) . . . . ?
C18 C17 B1 N1 -61.90(13) . . . . ?
C18 C17 B1 C16 54.55(14) . . . . ?
C18 C17 B1 C19 -179.08(10) . . . . ?
C20 C19 B1 N1 -62.35(14) . . . . ?
C20 C19 B1 C16 -176.33(11) . . . . ?
C20 C19 B1 C17 57.29(15) . . . . ?
C21 C5 C6 C7 179.73(11) . . . . ?
C24 C23 B2 N2 -63.98(16) . . . . ?
C24 C23 B2 C22 51.98(18) . . . . ?
C24 C23 B2 C25 179.95(14) . . . . ?
C26 C25 B2 N2 171.56(9) . . . . ?
C26 C25 B2 C22 54.87(13) . . . . ?
C26 C25 B2 C23 -74.17(13) . . . . ?
C27 N1 C28 C29 -0.8(2) . . . . ?
C27 N1 B1 C16 44.11(14) . . . . ?
C27 N1 B1 C17 163.73(10) . . . . ?
C27 N1 B1 C19 -73.36(13) . . . . ?
C27 N2 C30 C29 -0.8(2) . . . . ?
C27 N2 B2 C22 -33.29(14) . . . . ?
C27 N2 B2 C23 87.14(12) . . . . ?
C27 N2 B2 C25 -152.86(11) . . . . ?
C28 N1 C27 N2 -0.83(18) . . . . ?
C28 N1 B1 C16 -141.32(11) . . . . ?
C28 N1 B1 C17 -21.70(15) . . . . ?
C28 N1 B1 C19 101.21(13) . . . . ?
C28 C29 C30 N2 -0.7(2) . . . . ?
C30 N2 C27 N1 1.65(18) . . . . ?
C30 N2 B2 C22 154.23(11) . . . . ?
C30 N2 B2 C23 -85.35(13) . . . . ?
C30 N2 B2 C25 34.66(15) . . . . ?
C31 C32 C33 C34 0.1(2) . . . . ?
C32 C31 C36 C35 -0.8(2) . . . . ?
C32 C33 C34 C35 -0.6(2) . . . . ?
C33 C34 C35 C36 0.4(2) . . . . ?
C34 C35 C36 C31 0.4(3) . . . . ?
C36 C31 C32 C33 0.6(2) . . . . ?
B1 N1 C27 N2 173.89(11) . . . . ?
B1 N1 C28 C29 -175.53(13) . . . . ?
B2 N2 C27 N1 -170.98(10) . . . . ?
B2 N2 C30 C29 171.93(13) . . . . ?

_olex2_date_sample_data_collection 2021-04-30
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.125
_oxdiff_exptl_absorpt_empirical_full_min 0.887
####################################################################### 
# 
# 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_II
_database_code_depnum_ccdc_archive 'CCDC 2337399'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-03-04 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;

# was louis18

_audit_creation_date             2020-11-17
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H32 B N'
_chemical_formula_sum            'C22 H32 B N'
_chemical_formula_weight         321.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         C22H32BN
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.8738(4)
_cell_length_b                   13.8926(4)
_cell_length_c                   23.7305(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3914.5(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16545
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      31.9540
_cell_measurement_theta_min      2.4110
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.458
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1408
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.1016
2 -3 -5 0.1475
-5 1 5 0.0953
4 -5 -1 0.1789
0 1 0 0.1941
2 -3 5 0.1925
-2 -5 4 0.1571
-4 2 -5 0.1250
-2 -2 -5 0.1896
-1 -1 5 0.1160
1 1 -5 0.1160
2 2 1 0.1634
5 2 2 0.1151
0 0 -1 0.1016
0 -1 0 0.1941

_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.203
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0007 -0.0001 0.9967 0.0093 0.0278 -0.0054
1.9892 -2.9979 -4.9891 -0.2308 -0.0798 0.0117
-4.9858 1.0066 5.0048 0.2627 0.0310 -0.2092
3.9859 -4.9988 -1.0088 -0.3399 0.0843 0.0089
0.0012 0.9984 -0.0012 0.0376 -0.0061 0.0339
1.9962 -2.9994 4.9781 -0.1373 0.1979 -0.0421
-1.9992 -4.9888 4.0016 -0.0791 0.1010 -0.2774
-3.9936 2.0046 -4.9680 0.1711 -0.2325 -0.0783
-2.0021 -1.9924 -4.9724 -0.0505 -0.1673 -0.1274
-0.9958 -0.9973 4.9893 0.0448 0.1246 -0.1040
0.9958 0.9973 -4.9893 -0.0448 -0.1246 0.1040
1.9992 1.9930 0.9855 0.0131 0.0562 0.1489
4.9943 1.9875 1.9688 -0.0845 0.1450 0.2732
-0.0007 0.0001 -0.9967 -0.0093 -0.0278 0.0054
-0.0012 -0.9984 0.0012 -0.0376 0.0061 -0.0339

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            75830
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.273
_diffrn_reflns_theta_min         1.716
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  94.00   1.00   10.38    --   25.23  57.00-150.00   86
  2  ω    -12.00  91.00   1.00   10.38    --   25.23  19.00 150.00  103
  3  ω    -43.00  44.00   1.00   10.38    --   25.23 -57.00  60.00   87
  4  ω     -5.00  66.00   1.00   10.38    --   25.23 -99.00 -90.00   71
  5  ω     -3.00  42.00   1.00   10.38    --   25.23  77.00  60.00   45
  6  ω    -15.00  66.00   1.00   10.38    --   25.23 -99.00-180.00   81
  7  ω     -3.00  37.00   1.00   10.38    --   25.23  77.00 150.00   40
  8  ω     -3.00  42.00   1.00   10.38    --   25.23  77.00 -60.00   45
  9  ω     43.00  73.00   1.00   10.38    --   25.23-113.00  25.00   30
 10  ω    -40.00  44.00   1.00   10.38    --   25.23 -57.00 -30.00   84
 11  ω      3.00  92.00   1.00   10.38    --   25.23  38.00   0.00   89
 12  ω    -39.00  -1.00   1.00   10.38    --   25.23 -38.00-180.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0356310000
_diffrn_orient_matrix_UB_12      0.0376799000
_diffrn_orient_matrix_UB_13      0.0094066000
_diffrn_orient_matrix_UB_21      0.0205046000
_diffrn_orient_matrix_UB_22      -0.0061288000
_diffrn_orient_matrix_UB_23      0.0278461000
_diffrn_orient_matrix_UB_31      0.0433625000
_diffrn_orient_matrix_UB_32      0.0338870000
_diffrn_orient_matrix_UB_33      -0.0054228000
_diffrn_oxdiff_digest_frames     
;
0160329db41ea4e088350d27580cec3f95008037c9d
;
_diffrn_oxdiff_digest_hkl        
;
01eac187bbb69970fc189802a62f4568ea2620
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5117
_reflns_number_total             6693
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         6693
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0576P)²+1.7250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1443
_refine_special_details          'Hydrogens were refined isotropically.'
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.41741(8) 0.58021(6) 0.32959(4) 0.01912(18) Uani 1 1 d . . . . .
C1 C 0.53713(11) 0.61008(9) 0.42123(5) 0.0259(2) Uani 1 1 d . . . . .
H1A H 0.5340(15) 0.5404(13) 0.4271(7) 0.043(5) Uiso 1 1 d . . . . .
H1B H 0.6187(14) 0.6241(12) 0.4086(7) 0.035(4) Uiso 1 1 d . . . . .
C2 C 0.51738(10) 0.65957(8) 0.47702(5) 0.0221(2) Uani 1 1 d . . . . .
C3 C 0.59608(11) 0.72400(9) 0.49872(5) 0.0286(3) Uani 1 1 d . . . . .
H3 H 0.6679(13) 0.7339(11) 0.4777(6) 0.031(4) Uiso 1 1 d . . . . .
C4 C 0.57778(13) 0.77124(10) 0.54954(6) 0.0352(3) Uani 1 1 d . . . . .
H4 H 0.6344(16) 0.8164(14) 0.5634(8) 0.053(5) Uiso 1 1 d . . . . .
C5 C 0.48007(14) 0.75420(10) 0.57938(5) 0.0357(3) Uani 1 1 d . . . . .
H5 H 0.4679(15) 0.7868(13) 0.6163(7) 0.043(5) Uiso 1 1 d . . . . .
C6 C 0.40139(12) 0.68974(10) 0.55863(5) 0.0321(3) Uani 1 1 d . . . . .
H6 H 0.3335(14) 0.6780(12) 0.5802(7) 0.038(4) Uiso 1 1 d . . . . .
C7 C 0.41872(10) 0.64195(8) 0.50783(5) 0.0248(2) Uani 1 1 d . . . . .
C8 C 0.33260(12) 0.57179(11) 0.48637(6) 0.0348(3) Uani 1 1 d . . . . .
H8A H 0.3666(18) 0.5038(15) 0.4819(8) 0.060(6) Uiso 1 1 d . . . . .
H8B H 0.2662(16) 0.5687(13) 0.5116(8) 0.049(5) Uiso 1 1 d . . . . .
H8C H 0.3051(14) 0.5908(12) 0.4474(7) 0.036(4) Uiso 1 1 d . . . . .
C9 C 0.41433(10) 0.75370(8) 0.37565(5) 0.0227(2) Uani 1 1 d . . . . .
H9A H 0.3753(13) 0.7624(11) 0.4122(7) 0.032(4) Uiso 1 1 d . . . . .
H9B H 0.3575(13) 0.7726(11) 0.3481(6) 0.028(4) Uiso 1 1 d . . . . .
C10 C 0.51047(9) 0.82488(8) 0.37200(4) 0.0204(2) Uani 1 1 d . . . . .
C11 C 0.60101(10) 0.80691(8) 0.33615(5) 0.0235(2) Uani 1 1 d . . . . .
H11 H 0.6034(13) 0.7462(12) 0.3145(7) 0.033(4) Uiso 1 1 d . . . . .
C12 C 0.68852(10) 0.87239(9) 0.32936(5) 0.0267(2) Uani 1 1 d . . . . .
H12 H 0.7512(14) 0.8581(11) 0.3034(6) 0.032(4) Uiso 1 1 d . . . . .
C13 C 0.68651(11) 0.95846(9) 0.35892(5) 0.0288(3) Uani 1 1 d . . . . .
H13 H 0.7488(15) 1.0068(12) 0.3548(7) 0.039(4) Uiso 1 1 d . . . . .
C14 C 0.59736(11) 0.97699(9) 0.39507(6) 0.0282(2) Uani 1 1 d . . . . .
H14 H 0.5960(13) 1.0358(12) 0.4155(7) 0.037(4) Uiso 1 1 d . . . . .
C15 C 0.50932(10) 0.91198(8) 0.40237(5) 0.0230(2) Uani 1 1 d . . . . .
C16 C 0.41547(11) 0.93471(10) 0.44268(6) 0.0327(3) Uani 1 1 d . . . . .
H16A H 0.4250(14) 1.0005(13) 0.4587(7) 0.042(5) Uiso 1 1 d . . . . .
H16B H 0.3399(15) 0.9306(12) 0.4238(7) 0.039(4) Uiso 1 1 d . . . . .
H16C H 0.4103(16) 0.8855(14) 0.4752(8) 0.051(5) Uiso 1 1 d . . . . .
C17 C 0.33636(9) 0.60462(8) 0.28413(5) 0.0210(2) Uani 1 1 d . . . . .
H17 H 0.3292(12) 0.5458(10) 0.2604(6) 0.021(3) Uiso 1 1 d . . . . .
C18 C 0.38141(11) 0.68046(9) 0.24357(5) 0.0284(2) Uani 1 1 d . . . . .
H18A H 0.3871(15) 0.7422(12) 0.2615(7) 0.039(4) Uiso 1 1 d . . . . .
H18B H 0.3298(15) 0.6871(13) 0.2119(7) 0.042(5) Uiso 1 1 d . . . . .
H18C H 0.4545(15) 0.6606(12) 0.2274(7) 0.040(4) Uiso 1 1 d . . . . .
C19 C 0.21968(10) 0.62857(9) 0.30722(6) 0.0284(2) Uani 1 1 d . . . . .
H19A H 0.1714(14) 0.6435(12) 0.2763(7) 0.037(4) Uiso 1 1 d . . . . .
H19B H 0.2214(15) 0.6851(13) 0.3336(7) 0.044(5) Uiso 1 1 d . . . . .
H19C H 0.1890(16) 0.5717(14) 0.3289(7) 0.048(5) Uiso 1 1 d . . . . .
C20 C 0.45737(10) 0.47913(8) 0.32633(5) 0.0227(2) Uani 1 1 d . . . . .
H20 H 0.5094(12) 0.4665(11) 0.3601(6) 0.026(4) Uiso 1 1 d . . . . .
C21 C 0.52677(11) 0.46180(9) 0.27334(6) 0.0291(3) Uani 1 1 d . . . . .
H21A H 0.4830(14) 0.4733(12) 0.2369(7) 0.037(4) Uiso 1 1 d . . . . .
H21B H 0.5957(14) 0.5064(12) 0.2730(7) 0.038(4) Uiso 1 1 d . . . . .
H21C H 0.5530(15) 0.3934(13) 0.2733(7) 0.043(5) Uiso 1 1 d . . . . .
C22 C 0.36187(13) 0.40668(9) 0.33211(6) 0.0333(3) Uani 1 1 d . . . . .
H22A H 0.3041(15) 0.4118(12) 0.3008(7) 0.042(5) Uiso 1 1 d . . . . .
H22B H 0.3957(15) 0.3385(13) 0.3317(7) 0.044(5) Uiso 1 1 d . . . . .
H22C H 0.3215(15) 0.4146(13) 0.3679(8) 0.047(5) Uiso 1 1 d . . . . .
B1 B 0.45286(10) 0.64398(9) 0.37208(5) 0.0202(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C17 1.4849(14) . ?
N1 C20 1.4843(14) . ?
N1 B1 1.4067(15) . ?
C1 H1A 0.978(18) . ?
C1 H1B 1.033(16) . ?
C1 C2 1.5101(16) . ?
C1 B1 1.6074(17) . ?
C2 C3 1.3927(16) . ?
C2 C7 1.4025(16) . ?
C3 H3 0.998(16) . ?
C3 C4 1.3901(18) . ?
C4 H4 0.98(2) . ?
C4 C5 1.380(2) . ?
C5 H5 0.996(18) . ?
C5 C6 1.385(2) . ?
C6 H6 0.968(17) . ?
C6 C7 1.3917(18) . ?
C7 C8 1.5016(18) . ?
C8 H8A 1.03(2) . ?
C8 H8B 0.991(19) . ?
C8 H8C 1.016(16) . ?
C9 H9A 0.991(16) . ?
C9 H9B 0.976(15) . ?
C9 C10 1.5128(16) . ?
C9 B1 1.5937(16) . ?
C10 C11 1.3935(16) . ?
C10 C15 1.4085(15) . ?
C11 H11 0.988(16) . ?
C11 C12 1.3904(17) . ?
C12 H12 0.986(16) . ?
C12 C13 1.3865(18) . ?
C13 H13 1.004(18) . ?
C13 C14 1.3867(19) . ?
C14 H14 0.950(17) . ?
C14 C15 1.3923(17) . ?
C15 C16 1.5021(17) . ?
C16 H16A 0.996(18) . ?
C16 H16B 1.004(17) . ?
C16 H16C 1.032(19) . ?
C17 H17 0.996(14) . ?
C17 C18 1.5240(16) . ?
C17 C19 1.5266(17) . ?
C18 H18A 0.960(17) . ?
C18 H18B 0.975(18) . ?
C18 H18C 0.988(18) . ?
C19 H19A 0.953(17) . ?
C19 H19B 1.004(18) . ?
C19 H19C 1.010(19) . ?
C20 H20 1.028(15) . ?
C20 C21 1.5227(17) . ?
C20 C22 1.5224(17) . ?
C21 H21A 1.021(17) . ?
C21 H21B 1.026(17) . ?
C21 H21C 1.001(18) . ?
C22 H22A 1.013(18) . ?
C22 H22B 1.028(19) . ?
C22 H22C 0.981(18) . ?

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
C20 N1 C17 112.67(8) . . ?
B1 N1 C17 124.81(9) . . ?
B1 N1 C20 122.52(9) . . ?
H1A C1 H1B 105.3(14) . . ?
C2 C1 H1A 108.7(10) . . ?
C2 C1 H1B 108.4(9) . . ?
C2 C1 B1 113.96(9) . . ?
B1 C1 H1A 111.7(10) . . ?
B1 C1 H1B 108.5(9) . . ?
C3 C2 C1 120.84(11) . . ?
C3 C2 C7 118.68(11) . . ?
C7 C2 C1 120.48(10) . . ?
C2 C3 H3 118.5(9) . . ?
C4 C3 C2 121.29(12) . . ?
C4 C3 H3 120.1(9) . . ?
C3 C4 H4 119.2(11) . . ?
C5 C4 C3 119.72(12) . . ?
C5 C4 H4 121.1(11) . . ?
C4 C5 H5 119.7(10) . . ?
C4 C5 C6 119.72(12) . . ?
C6 C5 H5 120.6(10) . . ?
C5 C6 H6 118.9(10) . . ?
C5 C6 C7 121.12(12) . . ?
C7 C6 H6 120.0(10) . . ?
C2 C7 C8 120.35(11) . . ?
C6 C7 C2 119.46(11) . . ?
C6 C7 C8 120.18(12) . . ?
C7 C8 H8A 111.2(12) . . ?
C7 C8 H8B 111.4(11) . . ?
C7 C8 H8C 111.0(9) . . ?
H8A C8 H8B 109.5(16) . . ?
H8A C8 H8C 105.7(14) . . ?
H8B C8 H8C 107.7(14) . . ?
H9A C9 H9B 103.4(13) . . ?
C10 C9 H9A 108.9(9) . . ?
C10 C9 H9B 107.9(9) . . ?
C10 C9 B1 113.92(9) . . ?
B1 C9 H9A 107.3(9) . . ?
B1 C9 H9B 114.8(9) . . ?
C11 C10 C9 120.00(10) . . ?
C11 C10 C15 118.28(11) . . ?
C15 C10 C9 121.66(10) . . ?
C10 C11 H11 119.5(9) . . ?
C12 C11 C10 122.01(11) . . ?
C12 C11 H11 118.5(9) . . ?
C11 C12 H12 120.3(9) . . ?
C13 C12 C11 119.52(12) . . ?
C13 C12 H12 120.2(9) . . ?
C12 C13 H13 120.9(10) . . ?
C14 C13 C12 119.10(12) . . ?
C14 C13 H13 120.0(10) . . ?
C13 C14 H14 119.2(10) . . ?
C13 C14 C15 121.98(11) . . ?
C15 C14 H14 118.8(10) . . ?
C10 C15 C16 120.91(11) . . ?
C14 C15 C10 119.11(11) . . ?
C14 C15 C16 119.98(11) . . ?
C15 C16 H16A 110.6(10) . . ?
C15 C16 H16B 111.5(10) . . ?
C15 C16 H16C 112.4(11) . . ?
H16A C16 H16B 108.8(14) . . ?
H16A C16 H16C 109.2(14) . . ?
H16B C16 H16C 104.0(14) . . ?
N1 C17 H17 106.2(8) . . ?
N1 C17 C18 112.91(9) . . ?
N1 C17 C19 112.15(9) . . ?
C18 C17 H17 103.9(8) . . ?
C18 C17 C19 113.24(10) . . ?
C19 C17 H17 107.7(8) . . ?
C17 C18 H18A 111.3(10) . . ?
C17 C18 H18B 109.4(10) . . ?
C17 C18 H18C 111.2(10) . . ?
H18A C18 H18B 107.6(14) . . ?
H18A C18 H18C 111.1(14) . . ?
H18B C18 H18C 106.2(14) . . ?
C17 C19 H19A 108.5(10) . . ?
C17 C19 H19B 112.1(10) . . ?
C17 C19 H19C 109.8(11) . . ?
H19A C19 H19B 108.7(14) . . ?
H19A C19 H19C 110.2(14) . . ?
H19B C19 H19C 107.6(14) . . ?
N1 C20 H20 108.2(8) . . ?
N1 C20 C21 111.45(9) . . ?
N1 C20 C22 112.49(10) . . ?
C21 C20 H20 107.0(8) . . ?
C22 C20 H20 105.4(8) . . ?
C22 C20 C21 111.90(10) . . ?
C20 C21 H21A 113.5(9) . . ?
C20 C21 H21B 110.1(9) . . ?
C20 C21 H21C 108.6(10) . . ?
H21A C21 H21B 107.7(13) . . ?
H21A C21 H21C 107.8(13) . . ?
H21B C21 H21C 109.0(14) . . ?
C20 C22 H22A 113.0(10) . . ?
C20 C22 H22B 108.5(10) . . ?
C20 C22 H22C 111.6(11) . . ?
H22A C22 H22B 108.9(14) . . ?
H22A C22 H22C 107.2(14) . . ?
H22B C22 H22C 107.5(14) . . ?
N1 B1 C1 121.45(10) . . ?
N1 B1 C9 123.69(10) . . ?
C9 B1 C1 114.86(9) . . ?

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
C1 C2 C3 C4 178.83(12) . . . . ?
C1 C2 C7 C6 -178.82(11) . . . . ?
C1 C2 C7 C8 1.44(17) . . . . ?
C2 C1 B1 N1 -147.40(11) . . . . ?
C2 C1 B1 C9 32.74(15) . . . . ?
C2 C3 C4 C5 0.2(2) . . . . ?
C3 C2 C7 C6 0.73(17) . . . . ?
C3 C2 C7 C8 -179.00(11) . . . . ?
C3 C4 C5 C6 0.4(2) . . . . ?
C4 C5 C6 C7 -0.4(2) . . . . ?
C5 C6 C7 C2 -0.20(18) . . . . ?
C5 C6 C7 C8 179.54(12) . . . . ?
C7 C2 C3 C4 -0.72(18) . . . . ?
C9 C10 C11 C12 176.82(10) . . . . ?
C9 C10 C15 C14 -176.65(10) . . . . ?
C9 C10 C15 C16 4.02(16) . . . . ?
C10 C9 B1 N1 -119.24(12) . . . . ?
C10 C9 B1 C1 60.61(13) . . . . ?
C10 C11 C12 C13 -0.04(18) . . . . ?
C11 C10 C15 C14 0.70(16) . . . . ?
C11 C10 C15 C16 -178.62(11) . . . . ?
C11 C12 C13 C14 0.53(18) . . . . ?
C12 C13 C14 C15 -0.39(18) . . . . ?
C13 C14 C15 C10 -0.23(18) . . . . ?
C13 C14 C15 C16 179.10(12) . . . . ?
C15 C10 C11 C12 -0.58(16) . . . . ?
C17 N1 C20 C21 65.64(12) . . . . ?
C17 N1 C20 C22 -60.97(12) . . . . ?
C17 N1 B1 C1 177.43(10) . . . . ?
C17 N1 B1 C9 -2.73(17) . . . . ?
C20 N1 C17 C18 -114.98(11) . . . . ?
C20 N1 C17 C19 115.64(10) . . . . ?
C20 N1 B1 C1 -1.72(17) . . . . ?
C20 N1 B1 C9 178.11(10) . . . . ?
B1 N1 C17 C18 65.80(14) . . . . ?
B1 N1 C17 C19 -63.59(14) . . . . ?
B1 N1 C20 C21 -115.11(12) . . . . ?
B1 N1 C20 C22 118.28(12) . . . . ?
B1 C1 C2 C3 -111.66(13) . . . . ?
B1 C1 C2 C7 67.88(14) . . . . ?
B1 C9 C10 C11 37.49(14) . . . . ?
B1 C9 C10 C15 -145.20(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.182
_oxdiff_exptl_absorpt_empirical_full_min 0.856
####################################################################### 
# 
# 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_3cxTMEDA
_database_code_depnum_ccdc_archive 'CCDC 2337396'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-03-04 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;

# was Louis24_twin1_hklf4

_audit_creation_date             2021-04-26
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
loop_
_audit_author_email
''
?
_chemical_formula_moiety         'C32 H44 B2 N2'
_chemical_formula_sum            'C32 H44 B2 N2'
_chemical_formula_weight         478.368
_chemical_oxdiff_formula         'C32 H44 B2 N2'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00963 0.00408 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   7.74992(15)
_cell_length_b                   10.6301(2)
_cell_length_c                   17.3419(4)
_cell_angle_alpha                95.5219(16)
_cell_angle_beta                 95.4644(16)
_cell_angle_gamma                94.6077(16)
_cell_volume                     1409.79(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15859
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.2870
_cell_measurement_theta_min      4.1680
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
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_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_description       plate
_exptl_crystal_F_000             521.314
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0641
0 -1 0 0.0625
0 0 -1 0.0181
0 0 1 0.0211
1 0 0 0.0645
-1 0 0 0.0953

_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.039
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0001 1.0002 0.0001 -0.1397 -0.0410 -0.0130
0.0001 -1.0002 -0.0001 0.1397 0.0410 0.0130
0.0000 0.0001 -1.0002 0.0107 -0.0296 0.0840
-0.0000 -0.0001 1.0002 -0.0107 0.0296 -0.0840
1.0001 0.0001 -0.0000 0.0408 -0.1750 -0.0891
-1.0001 -0.0001 0.0000 -0.0408 0.1750 0.0891

_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_Laue_measured_fraction_full 0.9973
_diffrn_reflns_Laue_measured_fraction_max 0.9842
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25460
_diffrn_reflns_point_group_measured_fraction_full 0.9973
_diffrn_reflns_point_group_measured_fraction_max 0.9842
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.09
_diffrn_reflns_theta_min         2.57
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.9842
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  33.00   1.00    6.00    --  -38.50  37.00 150.00   92
  2  ω    -64.00  30.00   1.00    6.00    --  -38.50  57.00  90.00   94
  3  ω   -107.00 -13.00   1.00    6.00    --  -38.50 -57.00 120.00   94
  4  ω    -72.00  39.00   1.00    6.00    --  -38.50  19.00 -90.00  111
  5  ω     27.00  97.00   1.00    6.00    --   42.70-125.00 -90.00   70
  6  ω     22.00 114.00   1.00    6.00    --   42.70  37.00-120.00   92
  7  ω     11.00  42.00   1.00    6.00    --   42.70  82.00 -21.13   31
  8  ω     11.00  42.00   1.00    6.00    --   42.70  81.00-154.25   31
  9  ω     18.00 111.00   1.00    6.00    --   42.70  57.00   0.00   93
 10  ω    -21.00  73.00   1.00    6.00    --   42.70 -77.00 -30.00   94
 11  ω     12.00  42.00   1.00    6.00    --   42.70  79.00-114.50   30
 12  ω     12.00  42.00   1.00    6.00    --   42.70  79.00 134.37   30
 13  ω     12.00  42.00   1.00    6.00    --   42.70  78.00  64.43   30
 14  ω     18.00 111.00   1.00    6.00    --   42.70  57.00 -60.00   93
 15  ω     18.00 111.00   1.00    6.00    --   42.70  57.00 120.00   93
 16  ω     41.00 113.00   1.00   32.00    --  111.00-125.00  30.00   72
 17  ω     89.00 178.00   1.00   32.00    --  111.00  45.00  60.00   89
 18  ω     82.00 178.00   1.00   32.00    --  111.00  71.00-152.27   96
 19  ω     85.00 178.00   1.00   32.00    --  111.00  61.00 120.00   93
 20  ω     32.00  92.00   1.00   32.00    --  111.00 -94.00  30.00   60
 21  ω     87.00 178.00   1.00   32.00    --  111.00  61.00 -21.85   91
 22  ω     89.00 122.00   1.00   32.00    --  111.00  45.00 -90.00   33
 23  ω     85.00 112.00   1.00   32.00    --  111.00-125.00-180.00   27
 24  ω    131.00 168.00   1.00   32.00    --  111.00  67.00 -80.64   37
 25  ω     86.00 111.00   1.00   32.00    --  111.00  61.00  30.00   25
 26  ω    140.00 177.00   1.00   32.00    --  111.00  61.00  30.00   37
 27  ω     47.00 135.00   1.00   32.00    --  111.00 -61.00  60.00   88
 28  ω     85.00 113.00   1.00   32.00    --  111.00  61.00 -90.00   28
 29  ω     85.00 167.00   1.00   32.00    --  111.00  61.00 -60.00   82
 30  ω     90.00 133.00   1.00   32.00    --  111.00  45.00  90.00   43
 31  ω     85.00 113.00   1.00   32.00    --  111.00  61.00-120.00   28
 32  ω     85.00 112.00   1.00   32.00    --  111.00  61.00-180.00   27
 33  ω     41.00 110.00   1.00   32.00    --  111.00-125.00 -30.00   69
 34  ω    127.00 175.00   1.00   32.00    --  111.00  65.00   9.44   48
 35  ω    117.00 178.00   1.00   32.00    --  111.00  61.00  90.00   61
 36  ω     85.00 112.00   1.00   32.00    --  111.00  61.00  90.00   27
 37  ω    115.00 141.00   1.00   32.00    --  111.00 -77.00-150.00   26
 38  ω     85.00 121.00   1.00   32.00    --  111.00  61.00 150.00   36
 39  ω     85.00 113.00   1.00   32.00    --  111.00  61.00   0.00   28
 40  ω    137.00 177.00   1.00   32.00    --  111.00  61.00-120.00   40
 41  ω     32.00 104.00   1.00   32.00    --  111.00 -94.00  60.00   72
 42  ω     40.00  94.00   1.00   32.00    --  111.00 -77.00-150.00   54
 43  ω     90.00 169.00   1.00   32.00    --  111.00  45.00 150.00   79
 44  ω     85.00 112.00   1.00   32.00    --  111.00  61.00-150.00   27
 45  ω     85.00 112.00   1.00   32.00    --  111.00  61.00 -30.00   27
 46  ω     64.00 107.00   1.00   32.00    --  111.00 -94.00-180.00   43
 47  ω     85.00 111.00   1.00   32.00    --  111.00  61.00  60.00   26
 48  ω     90.00 130.00   1.00   32.00    --  111.00  45.00 -30.00   40
 49  ω     90.00 126.00   1.00   32.00    --  111.00  45.00-150.00   36
 50  ω     89.00 172.00   1.00   32.00    --  111.00  45.00-180.00   83
 51  ω     85.00 115.00   1.00   32.00    --  111.00  59.00 103.03   30
 52  ω     84.00 111.00   1.00   32.00    --  111.00  65.00   9.44   27
 53  ω     83.00 127.00   1.00   32.00    --  111.00  67.00 -80.64   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0407678000
_diffrn_orient_matrix_UB_12      -0.1397083000
_diffrn_orient_matrix_UB_13      -0.0107017000
_diffrn_orient_matrix_UB_21      -0.1749281000
_diffrn_orient_matrix_UB_22      -0.0410556000
_diffrn_orient_matrix_UB_23      0.0296384000
_diffrn_orient_matrix_UB_31      -0.0891232000
_diffrn_orient_matrix_UB_32      -0.0130340000
_diffrn_orient_matrix_UB_33      -0.0840186000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                5052
_reflns_number_total             5803
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-dev (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max         0.3240
_refine_diff_density_min         -0.1881
_refine_diff_density_rms         0.0352
_refine_ls_d_res_high            0.7942
_refine_ls_d_res_low             17.1682
_refine_ls_goodness_of_fit_ref   1.0601
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     501
_refine_ls_number_reflns         5803
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.0601
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0551P)²+0.1087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0869
_refine_special_details          
;
Crystal was twinned, omponent 2 rotated by 42.1 deg.
around [0.97 0.22 -0.08] (reciprocal) or [0.98 0.18 0.04] (direct)
 with ratio 92:8.
Both domains were taken into account for data reduction and refeinemnt.
Hydrogen atoms were refined iotropically.
Refined with the olex2.refine [3] refinement 
package using Gauss-Newton minimisation. Refinement using NoSpherA2, 
an implementation of NOn-SPHERical Atom-form-factors in Olex2. 
Please cite: F. Kleemiss et al. DOI 10.1039/D0SC05526C - 2020 
NoSpherA2 implementation of HAR makes use of tailor-made aspherical atomic 
form factors calculated on-the-fly from a Hirshfeld-partitioned electron 
density (ED) - not from spherical-atom form factors. 
The ED is calculated from a gaussian basis set single determinant SCF wavefunction - 
either Hartree-Fock or DFT using selected funtionals - 
for a fragment of the crystal. This fregment can be embedded in an 
electrostatic crystal field by employing cluster charges. 
The following options were used: 
SOFTWARE: ORCA 
PARTITIONING: NoSpherA2 
INT ACCURACY: Normal 
METHOD: M062X 
BASIS SET: def2-TZVPP 
CHARGE: 0 
MULTIPLICITY: 1 
DATE: 2021-04-23_13-48-13
;
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
N1 N -0.04774(8) -0.21732(6) 0.12890(4) 0.02153(15) Uani 1.000000 .
N2 N -0.05453(8) 0.11436(6) 0.24172(4) 0.02068(14) Uani 1.000000 .
C1 C 0.50244(10) -0.25463(8) 0.30182(5) 0.02203(16) Uani 1.000000 .
C2 C 0.56573(9) -0.14827(7) 0.35809(5) 0.02021(16) Uani 1.000000 .
C3 C 0.50757(9) -0.02788(7) 0.35261(4) 0.01999(16) Uani 1.000000 .
H3 H 0.4069(15) -0.0156(11) 0.3036(7) 0.033(3) Uiso 1.000000 .
C4 C 0.57263(9) 0.07571(7) 0.40630(4) 0.02004(16) Uani 1.000000 .
C5 C 0.51413(9) 0.20056(7) 0.40025(5) 0.02071(16) Uani 1.000000 .
C6 C 0.58748(11) 0.30046(8) 0.45231(5) 0.02589(18) Uani 1.000000 .
H6 H 0.5466(16) 0.3901(12) 0.4464(7) 0.041(3) Uiso 1.000000 .
C7 C 0.71860(11) 0.28317(9) 0.51261(5) 0.02897(19) Uani 1.000000 .
H7 H 0.7723(17) 0.3643(12) 0.5520(8) 0.047(3) Uiso 1.000000 .
C8 C 0.77332(11) 0.16606(9) 0.52099(5) 0.02606(18) Uani 1.000000 .
H8 H 0.8696(17) 0.1509(12) 0.5675(8) 0.045(3) Uiso 1.000000 .
C9 C 0.70253(10) 0.05883(8) 0.46834(5) 0.02193(17) Uani 1.000000 .
C10 C 0.75781(10) -0.06226(8) 0.47458(5) 0.02368(17) Uani 1.000000 .
H10 H 0.8554(17) -0.0759(12) 0.5225(8) 0.044(3) Uiso 1.000000 .
C11 C 0.69273(10) -0.16625(8) 0.42113(5) 0.02228(17) Uani 1.000000 .
C12 C 0.75083(10) -0.28934(8) 0.42739(5) 0.02647(18) Uani 1.000000 .
H12 H 0.8436(17) -0.3016(12) 0.4754(8) 0.044(3) Uiso 1.000000 .
C13 C 0.68743(11) -0.38909(8) 0.37346(5) 0.02768(18) Uani 1.000000 .
H13 H 0.7357(17) -0.4846(12) 0.3783(8) 0.043(3) Uiso 1.000000 .
C14 C 0.56318(10) -0.37169(8) 0.31049(5) 0.02594(18) Uani 1.000000 .
H14 H 0.5122(17) -0.4549(13) 0.2683(8) 0.046(3) Uiso 1.000000 .
C15 C 0.38029(10) -0.23829(7) 0.23698(5) 0.02336(17) Uani 1.000000 .
C16 C 0.27959(10) -0.22550(7) 0.18037(5) 0.02383(17) Uani 1.000000 .
C17 C 0.37570(10) 0.21664(7) 0.34262(5) 0.02144(16) Uani 1.000000 .
C18 C 0.24917(10) 0.22755(7) 0.29697(5) 0.02152(16) Uani 1.000000 .
C19 C -0.06422(10) -0.12245(8) 0.19758(5) 0.02313(17) Uani 1.000000 .
H19a H -0.2014(16) -0.1249(12) 0.2056(7) 0.042(3) Uiso 1.000000 .
H19b H 0.0010(15) -0.1586(11) 0.2488(7) 0.037(3) Uiso 1.000000 .
C20 C 0.00948(10) 0.01252(7) 0.18875(5) 0.02170(16) Uani 1.000000 .
H20a H 0.1491(16) 0.0208(11) 0.2003(7) 0.040(3) Uiso 1.000000 .
H20b H -0.0254(15) 0.0370(11) 0.1296(7) 0.032(3) Uiso 1.000000 .
C21 C -0.10546(12) -0.34327(8) 0.15418(6) 0.02929(19) Uani 1.000000 .
H21a H -0.0083(18) -0.3688(13) 0.1976(8) 0.046(3) Uiso 1.000000 .
H21b H -0.1223(17) -0.4143(12) 0.1041(8) 0.044(3) Uiso 1.000000 .
H21c H -0.2254(17) -0.3346(12) 0.1776(8) 0.048(3) Uiso 1.000000 .
C22 C -0.17395(10) -0.19545(8) 0.06241(5) 0.02537(17) Uani 1.000000 .
H22a H -0.1539(16) -0.1002(12) 0.0471(7) 0.043(3) Uiso 1.000000 .
H22b H -0.1573(18) -0.2625(13) 0.0132(8) 0.052(4) Uiso 1.000000 .
H22c H -0.3018(18) -0.2078(13) 0.0787(8) 0.052(3) Uiso 1.000000 .
C23 C -0.23594(10) 0.13521(9) 0.21209(5) 0.02822(19) Uani 1.000000 .
H23a H -0.2863(17) 0.1996(13) 0.2535(8) 0.048(3) Uiso 1.000000 .
H23b H -0.3163(17) 0.0465(12) 0.2050(8) 0.045(3) Uiso 1.000000 .
H23c H -0.2303(17) 0.1761(13) 0.1573(8) 0.048(3) Uiso 1.000000 .
C24 C -0.05396(11) 0.07407(8) 0.32166(5) 0.02485(17) Uani 1.000000 .
H24a H -0.1507(17) -0.0030(12) 0.3234(7) 0.045(3) Uiso 1.000000 .
H24b H -0.0802(16) 0.1532(12) 0.3594(7) 0.044(3) Uiso 1.000000 .
H24c H 0.0731(16) 0.0430(12) 0.3395(7) 0.040(3) Uiso 1.000000 .
C25 C 0.16639(11) -0.35194(8) 0.04483(5) 0.02754(18) Uani 1.000000 .
H25a H 0.0734(16) -0.3527(12) -0.0088(7) 0.041(3) Uiso 1.000000 .
H25b H 0.1310(17) -0.4369(13) 0.0743(8) 0.048(3) Uiso 1.000000 .
C26 C 0.34817(12) -0.36513(9) 0.01873(6) 0.0353(2) Uani 1.000000 .
H26a H 0.3532(19) -0.4473(15) -0.0203(9) 0.062(4) Uiso 1.000000 .
H26b H 0.436(2) -0.3692(14) 0.0701(9) 0.058(4) Uiso 1.000000 .
H26c H 0.392(2) -0.2894(15) -0.0137(9) 0.063(4) Uiso 1.000000 .
C27 C 0.21119(10) -0.09680(8) 0.05494(5) 0.02246(16) Uani 1.000000 .
H27a H 0.1107(16) -0.0327(12) 0.0516(7) 0.045(3) Uiso 1.000000 .
H27b H 0.2237(16) -0.1327(12) -0.0037(8) 0.046(3) Uiso 1.000000 .
C28 C 0.38161(10) -0.01730(9) 0.08638(5) 0.02790(18) Uani 1.000000 .
H28a H 0.3814(18) 0.0277(13) 0.1471(8) 0.050(4) Uiso 1.000000 .
H28b H 0.4129(18) 0.0618(13) 0.0523(8) 0.054(4) Uiso 1.000000 .
H28c H 0.4902(19) -0.0785(13) 0.0861(8) 0.054(4) Uiso 1.000000 .
C29 C 0.12022(12) 0.27648(9) 0.15596(5) 0.02936(19) Uani 1.000000 .
H29a H 0.012(2) 0.3102(17) 0.1255(10) 0.084(5) Uiso 1.000000 .
H29b H 0.152(2) 0.1889(19) 0.1240(11) 0.089(6) Uiso 1.000000 .
C30 C 0.28101(16) 0.36525(12) 0.15134(6) 0.0453(3) Uani 1.000000 .
H30a H 0.305(2) 0.3785(14) 0.0917(9) 0.063(4) Uiso 1.000000 .
H30b H 0.389(3) 0.336(2) 0.1849(13) 0.112(7) Uiso 1.000000 .
H30c H 0.261(3) 0.463(2) 0.1804(13) 0.110(7) Uiso 1.000000 .
C31 C -0.01836(11) 0.36737(8) 0.28625(6) 0.02904(19) Uani 1.000000 .
H31a H -0.1158(17) 0.4000(13) 0.2422(8) 0.047(3) Uiso 1.000000 .
H31b H -0.0887(19) 0.3369(14) 0.3334(9) 0.059(4) Uiso 1.000000 .
C32 C 0.10308(13) 0.48099(10) 0.32255(7) 0.0425(3) Uani 1.000000 .
H32a H 0.0352(19) 0.5593(14) 0.3484(9) 0.062(4) Uiso 1.000000 .
H32b H 0.184(3) 0.5231(19) 0.2764(12) 0.089(6) Uiso 1.000000 .
H32c H 0.180(2) 0.4462(17) 0.3740(11) 0.077(5) Uiso 1.000000 .
B1 B 0.15906(11) -0.22067(8) 0.10150(5) 0.02162(18) Uani 1.000000 .
B2 B 0.07902(11) 0.25224(8) 0.24432(5) 0.02160(18) Uani 1.000000 .


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 C19 1.5068(10) . ?
N1 C21 1.4964(10) . ?
N1 C22 1.4879(10) . ?
N1 B1 1.7165(11) . ?
N2 C20 1.4979(10) . ?
N2 C23 1.4914(10) . ?
N2 C24 1.4895(10) . ?
N2 B2 1.7194(11) . ?
C1 C2 1.4418(11) . ?
C1 C14 1.3817(11) . ?
C1 C15 1.4324(11) . ?
C2 C3 1.3992(11) . ?
C2 C11 1.4373(11) . ?
C3 H3 1.122(12) . ?
C3 C4 1.3993(11) . ?
C4 C5 1.4465(11) . ?
C4 C9 1.4363(11) . ?
C5 C6 1.3735(11) . ?
C5 C17 1.4273(11) . ?
C6 H6 1.039(12) . ?
C6 C7 1.4228(12) . ?
C7 H7 1.077(13) . ?
C7 C8 1.3633(13) . ?
C8 H8 1.079(13) . ?
C8 C9 1.4275(11) . ?
C9 C10 1.3995(12) . ?
C10 H10 1.097(13) . ?
C10 C11 1.3999(12) . ?
C11 C12 1.4280(11) . ?
C12 H12 1.071(13) . ?
C12 C13 1.3705(13) . ?
C13 H13 1.118(13) . ?
C13 C14 1.4216(12) . ?
C14 H14 1.112(13) . ?
C15 C16 1.2199(12) . ?
C16 B1 1.5885(12) . ?
C17 C18 1.2205(12) . ?
C18 B2 1.5855(12) . ?
C19 H19a 1.084(13) . ?
C19 H19b 1.098(12) . ?
C19 C20 1.5282(11) . ?
C20 H20a 1.076(12) . ?
C20 H20b 1.097(12) . ?
C21 H21a 1.083(14) . ?
C21 H21b 1.086(13) . ?
C21 H21c 1.056(13) . ?
C22 H22a 1.074(13) . ?
C22 H22b 1.082(14) . ?
C22 H22c 1.057(14) . ?
C23 H23a 1.067(14) . ?
C23 H23b 1.078(13) . ?
C23 H23c 1.085(14) . ?
C24 H24a 1.071(13) . ?
C24 H24b 1.061(13) . ?
C24 H24c 1.090(12) . ?
C25 H25a 1.120(12) . ?
C25 H25b 1.108(13) . ?
C25 C26 1.5330(12) . ?
C25 B1 1.6358(12) . ?
C26 H26a 1.058(15) . ?
C26 H26b 1.076(15) . ?
C26 H26c 1.076(16) . ?
C27 H27a 1.076(13) . ?
C27 H27b 1.067(13) . ?
C27 C28 1.5332(11) . ?
C27 B1 1.6523(12) . ?
C28 H28a 1.114(14) . ?
C28 H28b 1.098(14) . ?
C28 H28c 1.104(14) . ?
C29 H29a 1.054(18) . ?
C29 H29b 1.09(2) . ?
C29 C30 1.5147(13) . ?
C29 B2 1.6348(12) . ?
C30 H30a 1.089(16) . ?
C30 H30b 1.06(2) . ?
C30 H30c 1.14(2) . ?
C31 H31a 1.121(13) . ?
C31 H31b 1.085(15) . ?
C31 C32 1.5162(13) . ?
C31 B2 1.6364(12) . ?
C32 H32a 1.101(15) . ?
C32 H32b 1.16(2) . ?
C32 H32c 1.134(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 N1 C19 104.94(6) . . ?
C22 N1 C19 109.55(6) . . ?
C22 N1 C21 106.78(6) . . ?
B1 N1 C19 114.54(6) . . ?
B1 N1 C21 109.40(6) . . ?
B1 N1 C22 111.17(6) . . ?
C23 N2 C20 109.05(6) . . ?
C24 N2 C20 109.61(6) . . ?
C24 N2 C23 109.10(6) . . ?
B2 N2 C20 109.52(5) . . ?
B2 N2 C23 110.02(6) . . ?
B2 N2 C24 109.52(6) . . ?
C14 C1 C2 119.24(7) . . ?
C15 C1 C2 120.22(7) . . ?
C15 C1 C14 120.53(7) . . ?
C3 C2 C1 121.70(7) . . ?
C11 C2 C1 119.11(7) . . ?
C11 C2 C3 119.19(7) . . ?
H3 C3 C2 118.4(6) . . ?
C4 C3 C2 121.45(7) . . ?
C4 C3 H3 120.2(6) . . ?
C5 C4 C3 121.55(7) . . ?
C9 C4 C3 119.54(7) . . ?
C9 C4 C5 118.90(7) . . ?
C6 C5 C4 119.39(7) . . ?
C17 C5 C4 119.42(7) . . ?
C17 C5 C6 121.13(7) . . ?
H6 C6 C5 118.6(7) . . ?
C7 C6 C5 121.24(8) . . ?
C7 C6 H6 120.2(7) . . ?
H7 C7 C6 118.6(7) . . ?
C8 C7 C6 120.72(8) . . ?
C8 C7 H7 120.7(7) . . ?
H8 C8 C7 121.6(7) . . ?
C9 C8 C7 120.54(8) . . ?
C9 C8 H8 117.9(7) . . ?
C8 C9 C4 119.18(7) . . ?
C10 C9 C4 118.85(7) . . ?
C10 C9 C8 121.97(7) . . ?
H10 C10 C9 119.1(7) . . ?
C11 C10 C9 121.79(7) . . ?
C11 C10 H10 119.1(7) . . ?
C10 C11 C2 119.15(7) . . ?
C12 C11 C2 119.31(7) . . ?
C12 C11 C10 121.54(8) . . ?
H12 C12 C11 118.4(7) . . ?
C13 C12 C11 120.38(8) . . ?
C13 C12 H12 121.2(7) . . ?
H13 C13 C12 119.8(7) . . ?
C14 C13 C12 120.61(8) . . ?
C14 C13 H13 119.6(7) . . ?
C13 C14 C1 121.34(8) . . ?
H14 C14 C1 119.7(7) . . ?
H14 C14 C13 118.9(7) . . ?
C16 C15 C1 178.18(8) . . ?
B1 C16 C15 173.60(8) . . ?
C18 C17 C5 175.37(8) . . ?
B2 C18 C17 174.05(8) . . ?
H19a C19 N1 106.8(7) . . ?
H19b C19 N1 106.6(6) . . ?
H19b C19 H19a 106.9(9) . . ?
C20 C19 N1 114.19(6) . . ?
C20 C19 H19a 110.7(7) . . ?
C20 C19 H19b 111.3(6) . . ?
C19 C20 N2 115.03(6) . . ?
H20a C20 N2 106.7(6) . . ?
H20a C20 C19 110.0(7) . . ?
H20b C20 N2 105.3(6) . . ?
H20b C20 C19 110.7(6) . . ?
H20b C20 H20a 108.8(9) . . ?
H21a C21 N1 109.4(7) . . ?
H21b C21 N1 109.3(7) . . ?
H21b C21 H21a 109.9(10) . . ?
H21c C21 N1 107.6(7) . . ?
H21c C21 H21a 110.6(10) . . ?
H21c C21 H21b 110.0(10) . . ?
H22a C22 N1 111.1(7) . . ?
H22b C22 N1 108.4(7) . . ?
H22b C22 H22a 109.9(10) . . ?
H22c C22 N1 109.2(7) . . ?
H22c C22 H22a 107.4(10) . . ?
H22c C22 H22b 110.8(10) . . ?
H23a C23 N2 108.7(7) . . ?
H23b C23 N2 109.8(7) . . ?
H23b C23 H23a 109.0(10) . . ?
H23c C23 N2 107.5(7) . . ?
H23c C23 H23a 110.0(10) . . ?
H23c C23 H23b 111.7(10) . . ?
H24a C24 N2 111.1(7) . . ?
H24b C24 N2 107.7(7) . . ?
H24b C24 H24a 109.7(9) . . ?
H24c C24 N2 109.2(7) . . ?
H24c C24 H24a 108.4(9) . . ?
H24c C24 H24b 110.6(9) . . ?
H25b C25 H25a 108.4(9) . . ?
C26 C25 H25a 107.6(6) . . ?
C26 C25 H25b 107.3(7) . . ?
B1 C25 H25a 109.6(6) . . ?
B1 C25 H25b 111.7(7) . . ?
B1 C25 C26 112.00(7) . . ?
H26a C26 C25 112.8(8) . . ?
H26b C26 C25 107.5(8) . . ?
H26b C26 H26a 109.4(11) . . ?
H26c C26 C25 113.2(8) . . ?
H26c C26 H26a 103.1(11) . . ?
H26c C26 H26b 110.8(11) . . ?
H27b C27 H27a 106.0(10) . . ?
C28 C27 H27a 107.2(7) . . ?
C28 C27 H27b 107.4(7) . . ?
B1 C27 H27a 112.9(7) . . ?
B1 C27 H27b 106.6(7) . . ?
B1 C27 C28 116.14(7) . . ?
H28a C28 C27 113.5(7) . . ?
H28b C28 C27 113.4(7) . . ?
H28b C28 H28a 104.8(10) . . ?
H28c C28 C27 109.4(7) . . ?
H28c C28 H28a 107.4(10) . . ?
H28c C28 H28b 108.0(10) . . ?
H29b C29 H29a 109.0(13) . . ?
C30 C29 H29a 109.4(10) . . ?
C30 C29 H29b 101.9(10) . . ?
B2 C29 H29a 110.4(10) . . ?
B2 C29 H29b 110.9(10) . . ?
B2 C29 C30 114.82(8) . . ?
H30a C30 C29 112.8(8) . . ?
H30b C30 C29 110.2(12) . . ?
H30b C30 H30a 113.7(14) . . ?
H30c C30 C29 108.6(11) . . ?
H30c C30 H30a 106.2(13) . . ?
H30c C30 H30b 104.8(15) . . ?
H31b C31 H31a 107.3(10) . . ?
C32 C31 H31a 108.7(7) . . ?
C32 C31 H31b 105.1(8) . . ?
B2 C31 H31a 109.0(7) . . ?
B2 C31 H31b 112.0(8) . . ?
B2 C31 C32 114.47(7) . . ?
H32a C32 C31 113.6(8) . . ?
H32b C32 C31 111.0(10) . . ?
H32b C32 H32a 106.3(12) . . ?
H32c C32 C31 105.2(9) . . ?
H32c C32 H32a 104.6(12) . . ?
H32c C32 H32b 116.3(13) . . ?
C16 B1 N1 104.75(6) . . ?
C25 B1 N1 108.11(6) . . ?
C25 B1 C16 109.23(7) . . ?
C27 B1 N1 110.96(6) . . ?
C27 B1 C16 113.57(7) . . ?
C27 B1 C25 109.97(7) . . ?
C18 B2 N2 104.11(6) . . ?
C29 B2 N2 109.64(6) . . ?
C29 B2 C18 111.81(7) . . ?
C31 B2 N2 107.72(6) . . ?
C31 B2 C18 110.60(7) . . ?
C31 B2 C29 112.54(7) . . ?

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 C19 C20 N2 160.97(6) . . . . ?
N1 B1 C25 C26 -178.65(7) . . . . ?
N1 B1 C27 C28 126.90(6) . . . . ?
N2 B2 C29 C30 -159.58(8) . . . . ?
N2 B2 C31 C32 156.50(8) . . . . ?
C1 C2 C3 C4 -178.40(7) . . . . ?
C1 C2 C11 C10 178.26(7) . . . . ?
C1 C2 C11 C12 -1.15(8) . . . . ?
C1 C14 C13 C12 -0.17(10) . . . . ?
C2 C3 C4 C5 179.30(7) . . . . ?
C2 C3 C4 C9 0.28(8) . . . . ?
C2 C11 C10 C9 0.02(8) . . . . ?
C2 C11 C12 C13 0.61(8) . . . . ?
C3 C4 C5 C6 -177.11(8) . . . . ?
C3 C4 C5 C17 5.78(8) . . . . ?
C3 C4 C9 C8 177.48(7) . . . . ?
C3 C4 C9 C10 -1.56(8) . . . . ?
C4 C5 C6 C7 -0.69(9) . . . . ?
C4 C9 C8 C7 -0.03(8) . . . . ?
C4 C9 C10 C11 1.41(8) . . . . ?
C5 C6 C7 C8 -0.95(9) . . . . ?
C6 C7 C8 C9 1.30(9) . . . . ?
C7 C8 C9 C10 178.98(8) . . . . ?
C8 C9 C10 C11 -177.60(8) . . . . ?
C9 C10 C11 C12 179.41(8) . . . . ?
C10 C11 C12 C13 -178.78(8) . . . . ?
C11 C12 C13 C14 0.06(9) . . . . ?
C16 B1 C25 C26 -65.21(8) . . . . ?
C16 B1 C27 C28 9.22(8) . . . . ?
C18 B2 C29 C30 -44.64(9) . . . . ?
C18 B2 C31 C32 43.32(9) . . . . ?
C25 B1 C27 C28 -113.53(7) . . . . ?
C29 B2 C31 C32 -82.53(9) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.159
_oxdiff_exptl_absorpt_empirical_full_min 0.822
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.9160 24107 1530 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.0840 0 1530 nmt 1.0040 0.0145 0.0823 0.0399 0.6864 -0.4062 -0.2602 1.0634
0.7946

_twin_special_details            
;
Component 2 rotated by 42.0993° 
around [0.97 0.22 -0.08] (reciprocal) or [0.98 0.18 0.04] (direct)
;
####################################################################### 
# 
# 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_3cx2Py
_database_code_depnum_ccdc_archive 'CCDC 2337394'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry, Germany
Germany
;
_audit_update_record             
;
2024-03-04 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;

# was Louis22


_audit_creation_date             2024-03-01
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2024.02.25 svn.r851e31b8 for OlexSys, GUI svn.r6933)
;
loop_
_audit_author_email
?
?
_chemical_formula_moiety         'C36 H38 B2 N2'
_chemical_formula_sum            'C36 H38 B2 N2'
_chemical_formula_weight         520.365
_chemical_oxdiff_formula         'C144 H152 B8 N8 '
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00060 0.00070 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00210 0.00160 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00410 0.00330 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.8924(3)
_cell_length_b                   16.8358(3)
_cell_length_c                   16.0803(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.959(2)
_cell_angle_gamma                90
_cell_volume                     3006.55(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26180
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      36.3860
_cell_measurement_theta_min      2.7320
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (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_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_description       block
_exptl_crystal_F_000             1112.340
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 1 0.1320
-1 -1 -1 0.1538
0 1 -1 0.1409
0 -1 1 0.1181
0 0 -1 0.1004
1 1 0 0.1416
-1 -1 0 0.1803
-1 0 -1 0.1131
1 -1 1 0.1459
-1 1 -1 0.1437
1 0 0 0.1536
-1 1 0 0.1488
1 -1 0 0.1732
1 1 -1 0.1555
-1 -1 1 0.1578
1 0 -1 0.1183
-1 0 1 0.1493
-1 1 1 0.1229
0 -1 0 0.1479
-7 15 17 0.0886
9 -1 -22 0.0700
0 0 1 0.0777
-4 -12 20 0.1071
5 18 11 0.1180
6 -18 -14 0.1225

_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.311
_exptl_crystal_size_min          0.178
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0015 1.0019 0.9942 -0.0650 -0.0736 0.0243
-1.0015 -1.0019 -0.9942 0.0650 0.0736 -0.0243
-0.0018 0.9995 -0.9992 0.0149 0.0260 0.0557
0.0018 -0.9995 0.9992 -0.0149 -0.0260 -0.0557
-0.0016 -0.0000 -0.9981 0.0379 0.0184 0.0212
0.9999 1.0019 -0.0039 -0.0271 -0.0552 0.0455
-0.9999 -1.0019 0.0039 0.0271 0.0552 -0.0455
-1.0018 -0.0024 -0.9954 0.0420 0.0812 0.0102
1.0020 -0.9972 0.9965 -0.0190 -0.0887 -0.0447
-1.0020 0.9972 -0.9965 0.0190 0.0887 0.0447
1.0001 0.0023 -0.0027 -0.0041 -0.0627 0.0110
-1.0004 0.9973 0.0016 -0.0188 0.0703 0.0235
1.0004 -0.9973 -0.0016 0.0188 -0.0703 -0.0235
0.9983 1.0019 -1.0020 0.0108 -0.0368 0.0667
-0.9983 -1.0019 1.0020 -0.0108 0.0368 -0.0667
0.9985 0.0023 -1.0008 0.0337 -0.0443 0.0323
-0.9985 -0.0023 1.0008 -0.0337 0.0443 -0.0323
-0.9988 0.9973 0.9997 -0.0567 0.0519 0.0022
0.0002 -0.9996 0.0011 0.0230 -0.0076 -0.0345
-7.0023 14.8078 17.3569 -0.9705 0.2323 0.0645
9.4290 -1.1971 -22.0412 0.8245 -0.1963 0.5307
0.0016 0.0000 0.9981 -0.0379 -0.0184 -0.0212
-4.0967 -11.7278 19.6626 -0.4588 -0.1922 -0.8675
4.5207 17.8244 10.5582 -0.8303 -0.3438 0.4386
5.5966 -18.1494 -14.3562 0.9395 -0.2243 -0.2589

_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.9936
_diffrn_reflns_Laue_measured_fraction_max 0.9608
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            95727
_diffrn_reflns_point_group_measured_fraction_full 0.9936
_diffrn_reflns_point_group_measured_fraction_max 0.9608
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         36.87
_diffrn_reflns_theta_min         2.77
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9936
_diffrn_measured_fraction_theta_max 0.9608
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  58.00   1.00   32.00    --   35.84 -38.00  60.00   77
  2  ω     -5.00  76.00   1.00   32.00    --   35.84 -99.00  60.00   81
  3  ω     17.00 104.00   1.00   32.00    --   35.84  57.00 120.00   87
  4  ω     15.00  55.00   1.00   32.00    --   35.84  38.00 -30.00   40
  5  ω      2.00  31.00   1.00   32.00    --   35.84  87.00  64.09   29
  6  ω      2.00  31.00   1.00   32.00    --   35.84  86.00-131.73   29
  7  ω    -33.00  41.00   1.00   32.00    --   35.84 -57.00 -30.00   74
  8  ω    -13.00  76.00   1.00   32.00    --   35.84 -99.00-150.00   89
  9  ω      8.00  36.00   1.00   32.00    --   35.84  75.00-171.99   28
 10  ω     -2.00  98.00   1.00   32.00    --   35.84  19.00 -90.00  100
 11  ω    -29.00  64.00   1.00   32.00    --   35.84 -77.00 -90.00   93
 12  ω      6.00  42.00   1.00   32.00    --   35.84  80.00 -22.35   36
 13  ω     17.00 106.00   1.00   32.00    --   35.84  46.00  56.00   89
 14  ω      4.00  91.00   1.00   32.00    --   35.84  19.00  30.00   87
 15  ω      2.00  30.00   1.00   32.00    --   35.84  86.00 -75.35   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0041900000
_diffrn_orient_matrix_UB_12      -0.0230400000
_diffrn_orient_matrix_UB_13      -0.0379487000
_diffrn_orient_matrix_UB_21      -0.0628077000
_diffrn_orient_matrix_UB_22      0.0075225000
_diffrn_orient_matrix_UB_23      -0.0183732000
_diffrn_orient_matrix_UB_31      0.0108792000
_diffrn_orient_matrix_UB_32      0.0344644000
_diffrn_orient_matrix_UB_33      -0.0212966000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                11136
_reflns_number_total             14575
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     35.41
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.3759
_refine_diff_density_min         -0.2401
_refine_diff_density_rms         0.0554
_refine_ls_d_res_high            0.5922
_refine_ls_d_res_low             7.3428
_refine_ls_goodness_of_fit_ref   1.0827
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     703
_refine_ls_number_reflns         14575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.0827
_refine_ls_shift/su_max          -0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0193P)²+0.2498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0751
_refine_special_details          
'Refinement using NoSpherA2, an implementation of NOn-SPHERical Atom-form-factors in Olex2. Please cite: F. Kleemiss et al. DOI 10.1039/D0SC05526C - 2020 NoSpherA2 implementation of HAR makes use of tailor-made aspherical atomic form factors calculated on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from spherical-atom form factors. The ED is calculated from a gaussian basis set single determinant SCF wavefunction - either Hartree-Fock or DFT using selected funtionals - for a fragment of the crystal. This fregment can be embedded in an electrostatic crystal field by employing cluster charges. The following options were used: SOFTWARE: ORCA PARTITIONING: NoSpherA2 INT ACCURACY: Normal METHOD: M062X BASIS SET: def2-TZVPP CHARGE: 0 MULTIPLICITY: 1 DATE: 2021-04-10_09-32-19'
_olex2_refinement_description    
;
;
_olex2_refine_details            
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         M062X
   BASIS SET:      def2-TZVPP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2024-02-28_16-03-23
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
N1 N 0.71944(4) 0.66763(3) 0.60384(3) 0.02278(9) Uani 1.000000 .
N2 N 0.28195(4) 0.69689(3) 0.53441(3) 0.02085(9) Uani 1.000000 .
C1 C 0.72285(5) 0.60719(3) 0.29747(3) 0.02047(10) Uani 1.000000 .
C2 C 0.60287(5) 0.58007(3) 0.24463(3) 0.01894(9) Uani 1.000000 .
C3 C 0.50358(5) 0.59462(3) 0.27005(3) 0.01931(9) Uani 1.000000 .
C4 C 0.38885(5) 0.56522(3) 0.22039(3) 0.01873(9) Uani 1.000000 .
C5 C 0.28641(5) 0.57875(3) 0.24683(3) 0.02060(10) Uani 1.000000 .
C6 C 0.17648(6) 0.54558(4) 0.19753(4) 0.02610(11) Uani 1.000000 .
C7 C 0.16196(6) 0.49841(4) 0.12105(4) 0.02798(12) Uani 1.000000 .
C8 C 0.25675(6) 0.48588(4) 0.09329(4) 0.02460(11) Uani 1.000000 .
C9 C 0.37256(5) 0.51900(3) 0.14173(3) 0.01978(10) Uani 1.000000 .
C10 C 0.47160(5) 0.50586(3) 0.11567(3) 0.02079(10) Uani 1.000000 .
C11 C 0.58628(5) 0.53539(3) 0.16499(3) 0.01983(10) Uani 1.000000 .
C12 C 0.68718(6) 0.52015(3) 0.13867(4) 0.02292(10) Uani 1.000000 .
C13 C 0.79873(6) 0.54907(4) 0.18825(4) 0.02472(11) Uani 1.000000 .
C14 C 0.81675(6) 0.59273(3) 0.26784(4) 0.02360(11) Uani 1.000000 .
C15 C 0.74586(5) 0.64321(3) 0.38259(4) 0.02253(10) Uani 1.000000 .
C16 C 0.77128(5) 0.66669(3) 0.45897(4) 0.02267(10) Uani 1.000000 .
C17 C 0.84749(6) 0.78714(3) 0.57469(4) 0.02466(11) Uani 1.000000 .
C18 C 0.92880(7) 0.81881(4) 0.52689(5) 0.03091(13) Uani 1.000000 .
C19 C 0.94006(6) 0.63976(4) 0.61530(4) 0.02717(12) Uani 1.000000 .
C20 C 0.92673(8) 0.54951(4) 0.60828(6) 0.03494(15) Uani 1.000000 .
C21 C 0.72628(6) 0.69922(4) 0.68252(4) 0.02945(12) Uani 1.000000 .
C22 C 0.65044(7) 0.67569(4) 0.72661(5) 0.03337(14) Uani 1.000000 .
C23 C 0.56531(6) 0.61699(4) 0.68890(5) 0.03159(13) Uani 1.000000 .
C24 C 0.55875(6) 0.58441(4) 0.60797(5) 0.03222(13) Uani 1.000000 .
C25 C 0.63632(6) 0.61145(4) 0.56690(4) 0.02769(12) Uani 1.000000 .
C26 C 0.29811(5) 0.62774(3) 0.32202(4) 0.02173(10) Uani 1.000000 .
C27 C 0.30490(5) 0.67412(3) 0.38204(4) 0.02152(10) Uani 1.000000 .
C28 C 0.43529(6) 0.78645(4) 0.49193(4) 0.02696(12) Uani 1.000000 .
C29 C 0.49197(7) 0.80442(4) 0.42204(5) 0.03229(13) Uani 1.000000 .
C30 C 0.19188(6) 0.80176(4) 0.40764(4) 0.02548(11) Uani 1.000000 .
C31 C 0.06912(7) 0.76223(5) 0.36299(5) 0.03388(14) Uani 1.000000 .
C32 C 0.25153(5) 0.61984(3) 0.53186(4) 0.02243(10) Uani 1.000000 .
C33 C 0.23416(6) 0.58230(4) 0.60315(4) 0.02623(11) Uani 1.000000 .
C34 C 0.24756(6) 0.62591(4) 0.67950(4) 0.02795(12) Uani 1.000000 .
C35 C 0.27700(6) 0.70593(4) 0.68160(4) 0.02958(13) Uani 1.000000 .
C36 C 0.29356(6) 0.73934(4) 0.60805(4) 0.02741(12) Uani 1.000000 .
B1 B 0.82119(6) 0.69221(4) 0.56104(4) 0.02137(11) Uani 1.000000 .
B2 B 0.30503(6) 0.74129(4) 0.45144(4) 0.02105(11) Uani 1.000000 .
H1 H 0.4597(7) 0.4706(5) 0.0562(5) 0.035(2) Uani 1.000000 .
H2 H 1.0107(7) 0.6576(5) 0.5901(6) 0.049(2) Uani 1.000000 .
H3 H 0.5155(7) 0.6288(5) 0.3285(5) 0.037(2) Uani 1.000000 .
H4 H 0.5054(8) 0.5973(5) 0.7221(6) 0.052(2) Uani 1.000000 .
H5 H 0.7634(7) 0.8215(5) 0.5528(6) 0.046(2) Uani 1.000000 .
H6 H 0.9065(7) 0.6134(5) 0.3079(5) 0.042(2) Uani 1.000000 .
H7 H 0.2095(9) 0.5199(5) 0.5983(6) 0.049(2) Uani 1.000000 .
H8 H 0.8744(7) 0.5378(5) 0.1672(6) 0.042(2) Uani 1.000000 .
H9 H 0.1011(8) 0.5556(5) 0.2179(6) 0.048(2) Uani 1.000000 .
H10 H 1.0089(9) 0.5181(5) 0.6460(7) 0.065(3) Uani 1.000000 .
H11 H 1.0140(8) 0.7870(6) 0.5478(7) 0.065(3) Uani 1.000000 .
H12 H 0.6596(9) 0.7024(6) 0.7891(6) 0.065(3) Uani 1.000000 .
H13 H 0.0748(7) 0.4715(5) 0.0861(6) 0.052(3) Uani 1.000000 .
H14 H 0.2425(7) 0.5897(4) 0.4700(5) 0.036(2) Uani 1.000000 .
H15 H 0.2474(7) 0.4497(5) 0.0353(5) 0.041(2) Uani 1.000000 .
H16 H 0.2880(10) 0.7424(5) 0.7380(6) 0.061(3) Uani 1.000000 .
H17 H 0.2125(8) 0.8396(5) 0.3589(6) 0.044(2) Uani 1.000000 .
H18 H 0.6747(8) 0.4853(5) 0.0806(6) 0.042(2) Uani 1.000000 .
H19 H 0.4950(8) 0.5375(6) 0.5768(7) 0.059(3) Uani 1.000000 .
H20 H 0.8862(9) 0.8106(6) 0.4537(6) 0.058(3) Uani 1.000000 .
H21 H 0.2343(8) 0.5976(5) 0.7367(5) 0.048(2) Uani 1.000000 .
H22 H 0.4232(9) 0.8433(5) 0.5214(7) 0.057(3) Uani 1.000000 .
H23 H 0.6339(8) 0.5892(5) 0.5022(6) 0.050(3) Uani 1.000000 .
H24 H 0.0459(8) 0.7235(6) 0.4065(7) 0.062(3) Uani 1.000000 .
H25 H 0.5094(9) 0.7477(5) 0.3920(7) 0.063(3) Uani 1.000000 .
H26 H 0.0688(8) 0.7254(6) 0.3069(6) 0.059(3) Uani 1.000000 .
H27 H 0.8589(9) 0.5279(5) 0.6319(7) 0.062(3) Uani 1.000000 .
H28 H 0.8928(8) 0.8007(5) 0.6463(5) 0.047(2) Uani 1.000000 .
H29 H -0.0051(8) 0.8053(6) 0.3391(6) 0.063(3) Uani 1.000000 .
H30 H 0.5783(7) 0.8371(6) 0.4493(7) 0.060(3) Uani 1.000000 .
H31 H 0.9032(9) 0.5298(5) 0.5390(6) 0.061(3) Uani 1.000000 .
H32 H 0.4311(8) 0.8426(6) 0.3673(6) 0.057(3) Uani 1.000000 .
H33 H 0.3183(9) 0.8008(5) 0.6062(5) 0.053(3) Uani 1.000000 .
H34 H 0.9504(8) 0.8819(5) 0.5405(6) 0.054(3) Uani 1.000000 .
H35 H 0.1864(8) 0.8445(5) 0.4586(5) 0.046(2) Uani 1.000000 .
H36 H 0.7949(8) 0.7443(6) 0.7094(6) 0.052(3) Uani 1.000000 .
H37 H 0.5028(7) 0.7538(5) 0.5440(6) 0.055(3) Uani 1.000000 .
H38 H 0.9728(8) 0.6570(5) 0.6863(5) 0.054(3) Uani 1.000000 .


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 C21 1.3479(8) . ?
N1 C25 1.3432(8) . ?
N1 B1 1.6447(8) . ?
N2 C32 1.3434(7) . ?
N2 C36 1.3472(7) . ?
N2 B2 1.6360(7) . ?
C1 C2 1.4488(8) . ?
C1 C14 1.3834(8) . ?
C1 C15 1.4313(8) . ?
C2 C3 1.4024(8) . ?
C2 C11 1.4365(7) . ?
C3 C4 1.4017(8) . ?
C3 H3 1.068(7) . ?
C4 C5 1.4448(8) . ?
C4 C9 1.4379(7) . ?
C5 C6 1.3814(8) . ?
C5 C26 1.4287(7) . ?
C6 C7 1.4216(8) . ?
C6 H9 1.072(8) . ?
C7 C8 1.3692(9) . ?
C7 H13 1.086(8) . ?
C8 C9 1.4306(8) . ?
C8 H15 1.086(7) . ?
C9 C10 1.4018(8) . ?
C10 C11 1.4009(8) . ?
C10 H1 1.092(7) . ?
C11 C12 1.4312(8) . ?
C12 C13 1.3696(9) . ?
C12 H18 1.068(8) . ?
C13 C14 1.4240(8) . ?
C13 H8 1.085(8) . ?
C14 H6 1.088(8) . ?
C15 C16 1.2208(8) . ?
C16 B1 1.5918(8) . ?
C17 C18 1.5305(9) . ?
C17 B1 1.6282(8) . ?
C17 H5 1.098(8) . ?
C17 H28 1.107(8) . ?
C18 H11 1.087(9) . ?
C18 H20 1.111(9) . ?
C18 H34 1.097(8) . ?
C19 C20 1.5278(9) . ?
C19 B1 1.6300(9) . ?
C19 H2 1.097(8) . ?
C19 H38 1.105(8) . ?
C20 H10 1.086(9) . ?
C20 H27 1.071(9) . ?
C20 H31 1.099(9) . ?
C21 C22 1.3894(9) . ?
C21 H36 1.085(8) . ?
C22 C23 1.3894(10) . ?
C22 H12 1.071(9) . ?
C23 C24 1.3886(10) . ?
C23 H4 1.084(8) . ?
C24 C25 1.3893(9) . ?
C24 H19 1.085(9) . ?
C25 H23 1.097(8) . ?
C26 C27 1.2214(7) . ?
C27 B2 1.5885(8) . ?
C28 C29 1.5332(10) . ?
C28 B2 1.6371(9) . ?
C28 H22 1.099(8) . ?
C28 H37 1.080(8) . ?
C29 H25 1.123(8) . ?
C29 H30 1.108(8) . ?
C29 H32 1.121(9) . ?
C30 C31 1.5297(10) . ?
C30 B2 1.6326(9) . ?
C30 H17 1.103(8) . ?
C30 H35 1.109(8) . ?
C31 H24 1.062(9) . ?
C31 H26 1.093(8) . ?
C31 H29 1.100(9) . ?
C32 C33 1.3877(8) . ?
C32 H14 1.088(7) . ?
C33 C34 1.3899(9) . ?
C33 H7 1.087(8) . ?
C34 C35 1.3893(9) . ?
C34 H21 1.096(8) . ?
C35 C36 1.3857(8) . ?
C35 H16 1.064(8) . ?
C36 H33 1.078(8) . ?

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
C25 N1 C21 118.73(6) . . ?
B1 N1 C21 119.15(5) . . ?
B1 N1 C25 121.82(5) . . ?
C36 N2 C32 118.74(5) . . ?
B2 N2 C32 122.57(4) . . ?
B2 N2 C36 118.69(5) . . ?
C14 C1 C2 119.31(5) . . ?
C15 C1 C2 120.37(5) . . ?
C15 C1 C14 120.15(5) . . ?
C3 C2 C1 121.96(5) . . ?
C11 C2 C1 118.70(5) . . ?
C11 C2 C3 119.33(5) . . ?
C4 C3 C2 121.45(5) . . ?
H3 C3 C2 119.4(4) . . ?
H3 C3 C4 119.2(4) . . ?
C5 C4 C3 121.87(5) . . ?
C9 C4 C3 119.32(5) . . ?
C9 C4 C5 118.80(5) . . ?
C6 C5 C4 119.47(5) . . ?
C26 C5 C4 120.20(5) . . ?
C26 C5 C6 120.32(5) . . ?
C7 C6 C5 121.30(6) . . ?
H9 C6 C5 119.0(4) . . ?
H9 C6 C7 119.8(4) . . ?
C8 C7 C6 120.58(6) . . ?
H13 C7 C6 118.6(5) . . ?
H13 C7 C8 120.8(5) . . ?
C9 C8 C7 120.47(5) . . ?
H15 C8 C7 121.6(4) . . ?
H15 C8 C9 118.0(4) . . ?
C8 C9 C4 119.36(5) . . ?
C10 C9 C4 119.02(5) . . ?
C10 C9 C8 121.60(5) . . ?
C11 C10 C9 121.78(5) . . ?
H1 C10 C9 119.2(4) . . ?
H1 C10 C11 119.0(4) . . ?
C10 C11 C2 119.08(5) . . ?
C12 C11 C2 119.68(5) . . ?
C12 C11 C10 121.22(5) . . ?
C13 C12 C11 120.27(5) . . ?
H18 C12 C11 119.3(4) . . ?
H18 C12 C13 120.5(4) . . ?
C14 C13 C12 120.65(6) . . ?
H8 C13 C12 119.7(4) . . ?
H8 C13 C14 119.7(4) . . ?
C13 C14 C1 121.32(6) . . ?
H6 C14 C1 118.8(4) . . ?
H6 C14 C13 119.8(4) . . ?
C16 C15 C1 173.31(6) . . ?
B1 C16 C15 172.54(6) . . ?
B1 C17 C18 113.56(5) . . ?
H5 C17 C18 108.7(4) . . ?
H5 C17 B1 111.4(4) . . ?
H28 C17 C18 106.9(4) . . ?
H28 C17 B1 109.9(4) . . ?
H28 C17 H5 105.9(6) . . ?
H11 C18 C17 111.1(5) . . ?
H20 C18 C17 111.0(5) . . ?
H20 C18 H11 106.7(7) . . ?
H34 C18 C17 112.5(5) . . ?
H34 C18 H11 106.8(7) . . ?
H34 C18 H20 108.5(7) . . ?
B1 C19 C20 116.87(5) . . ?
H2 C19 C20 108.5(4) . . ?
H2 C19 B1 106.7(4) . . ?
H38 C19 C20 109.1(5) . . ?
H38 C19 B1 109.2(5) . . ?
H38 C19 H2 106.0(7) . . ?
H10 C20 C19 113.3(5) . . ?
H27 C20 C19 112.5(5) . . ?
H27 C20 H10 106.1(7) . . ?
H31 C20 C19 111.0(5) . . ?
H31 C20 H10 105.7(7) . . ?
H31 C20 H27 107.8(8) . . ?
C22 C21 N1 122.29(6) . . ?
H36 C21 N1 115.8(4) . . ?
H36 C21 C22 121.9(4) . . ?
C23 C22 C21 119.00(6) . . ?
H12 C22 C21 119.6(5) . . ?
H12 C22 C23 121.4(5) . . ?
C24 C23 C22 118.55(6) . . ?
H4 C23 C22 120.5(5) . . ?
H4 C23 C24 121.0(5) . . ?
C25 C24 C23 119.46(6) . . ?
H19 C24 C23 121.0(5) . . ?
H19 C24 C25 119.5(5) . . ?
C24 C25 N1 121.96(6) . . ?
H23 C25 N1 115.1(4) . . ?
H23 C25 C24 122.9(4) . . ?
C27 C26 C5 175.30(6) . . ?
B2 C27 C26 173.44(6) . . ?
B2 C28 C29 113.68(5) . . ?
H22 C28 C29 107.7(5) . . ?
H22 C28 B2 108.9(5) . . ?
H37 C28 C29 105.6(5) . . ?
H37 C28 B2 114.1(5) . . ?
H37 C28 H22 106.5(7) . . ?
H25 C29 C28 110.2(5) . . ?
H30 C29 C28 113.4(5) . . ?
H30 C29 H25 107.8(7) . . ?
H32 C29 C28 111.0(5) . . ?
H32 C29 H25 108.5(8) . . ?
H32 C29 H30 105.8(6) . . ?
B2 C30 C31 115.60(5) . . ?
H17 C30 C31 109.6(5) . . ?
H17 C30 B2 108.0(4) . . ?
H35 C30 C31 109.3(5) . . ?
H35 C30 B2 110.0(4) . . ?
H35 C30 H17 103.7(6) . . ?
H24 C31 C30 112.8(5) . . ?
H26 C31 C30 110.8(5) . . ?
H26 C31 H24 105.7(7) . . ?
H29 C31 C30 112.8(6) . . ?
H29 C31 H24 105.7(7) . . ?
H29 C31 H26 108.7(7) . . ?
C33 C32 N2 122.18(5) . . ?
H14 C32 N2 114.6(4) . . ?
H14 C32 C33 123.2(4) . . ?
C34 C33 C32 119.02(6) . . ?
H7 C33 C32 119.8(4) . . ?
H7 C33 C34 121.1(4) . . ?
C35 C34 C33 118.81(6) . . ?
H21 C34 C33 120.4(5) . . ?
H21 C34 C35 120.8(5) . . ?
C36 C35 C34 118.98(6) . . ?
H16 C35 C34 122.2(5) . . ?
H16 C35 C36 118.8(5) . . ?
C35 C36 N2 122.25(6) . . ?
H33 C36 N2 115.3(4) . . ?
H33 C36 C35 122.4(4) . . ?
C16 B1 N1 107.75(4) . . ?
C17 B1 N1 108.97(5) . . ?
C17 B1 C16 112.75(5) . . ?
C19 B1 N1 105.47(5) . . ?
C19 B1 C16 109.74(5) . . ?
C19 B1 C17 111.81(5) . . ?
C27 B2 N2 106.82(4) . . ?
C28 B2 N2 107.38(4) . . ?
C28 B2 C27 111.90(5) . . ?
C30 B2 N2 106.50(5) . . ?
C30 B2 C27 110.32(5) . . ?
C30 B2 C28 113.49(5) . . ?

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 C21 C22 C23 0.67(8) . . . . ?
N1 C25 C24 C23 1.09(7) . . . . ?
N1 B1 C17 C18 -172.57(5) . . . . ?
N1 B1 C19 C20 61.34(6) . . . . ?
N2 C32 C33 C34 0.60(7) . . . . ?
N2 C36 C35 C34 0.07(8) . . . . ?
N2 B2 C28 C29 158.65(5) . . . . ?
N2 B2 C30 C31 -66.18(5) . . . . ?
C1 C2 C3 C4 -177.27(5) . . . . ?
C1 C2 C11 C10 177.13(5) . . . . ?
C1 C2 C11 C12 -1.31(6) . . . . ?
C1 C14 C13 C12 0.06(7) . . . . ?
C2 C3 C4 C5 178.94(5) . . . . ?
C2 C3 C4 C9 0.11(6) . . . . ?
C2 C11 C10 C9 0.27(6) . . . . ?
C2 C11 C12 C13 -1.07(6) . . . . ?
C3 C4 C5 C6 -177.27(5) . . . . ?
C3 C4 C5 C26 4.34(6) . . . . ?
C3 C4 C9 C8 177.14(5) . . . . ?
C3 C4 C9 C10 -1.28(6) . . . . ?
C4 C5 C6 C7 -0.11(6) . . . . ?
C4 C9 C8 C7 0.44(6) . . . . ?
C4 C9 C10 C11 1.09(6) . . . . ?
C5 C6 C7 C8 -1.23(7) . . . . ?
C6 C7 C8 C9 1.05(8) . . . . ?
C7 C8 C9 C10 178.81(6) . . . . ?
C8 C9 C10 C11 -177.29(5) . . . . ?
C9 C10 C11 C12 178.68(5) . . . . ?
C10 C11 C12 C13 -179.48(5) . . . . ?
C11 C12 C13 C14 1.74(6) . . . . ?
C16 B1 C17 C18 -52.98(6) . . . . ?
C16 B1 C19 C20 -54.47(6) . . . . ?
C17 B1 C19 C20 179.64(6) . . . . ?
C21 C22 C23 C24 -0.46(8) . . . . ?
C22 C23 C24 C25 -0.38(7) . . . . ?
C27 B2 C28 C29 41.73(6) . . . . ?
C27 B2 C30 C31 49.38(6) . . . . ?
C28 B2 C30 C31 175.88(5) . . . . ?
C32 C33 C34 C35 0.51(7) . . . . ?
C33 C34 C35 C36 -0.83(7) . . . . ?


_olex2_date_sample_data_collection 2021-04-08
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.088
_oxdiff_exptl_absorpt_empirical_full_min 0.897
