#------------------------------------------------------------------------------
#$Date: 2024-10-02 00:55:22 +0200 (Wed 02 de Oct de 2024) $
#$Revision: 294976 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/71/7717132.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7717132
loop_
_publ_author_name
'Stauder, Rita'
'Ströbele, Markus'
'Bettinger, Holger F.'
_publ_section_title
;
 Efficient synthesis of an unsupported aryl substituted iminoborane chain
 (HNArBH)2NAr (Ar = [1,1′-biphenyl]-2-yl)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D4DT02280G
_journal_year                    2024
_chemical_formula_moiety         'C36 H31 B2 N3'
_chemical_formula_sum            'C36 H31 B2 N3'
_chemical_formula_weight         527.316
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-14
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2023-11-14 deposited with the CCDC.	2024-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.964(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.5173(12)
_cell_length_b                   9.9015(4)
_cell_length_c                   26.2782(13)
_cell_measurement_reflns_used    4912
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      74.7430
_cell_measurement_theta_min      4.0130
_cell_volume                     5751.3(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement
'olex2.refine 1.5-ac5-024 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9940
_diffrn_measured_fraction_theta_max 0.9448
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00 -42.00   0.50   16.29    --  -43.85 123.00 -61.00   68
  2  ω    -39.00 -13.00   0.50   16.29    --  -43.85 123.00 -61.00   52
  3  ω     42.00  89.00   0.50   16.29    --   43.85-123.00-142.00   94
  4  ω   -154.00 -94.00   0.50   30.15    --  -96.00-123.00-142.00  120
  5  ω    -73.00 -48.00   0.50   30.15    --  -96.00 123.00 -61.00   50
  6  ω    121.00 146.00   0.50   30.15    --  107.76 123.00 -61.00   50
  7  ω    -80.00 -54.00   0.50   16.29    --  -43.85 140.00-180.00   52
  8  ω    -27.00  32.00   0.50   16.29    --  -43.85  19.00-120.00  118
  9  ω    -19.00  35.00   0.50   16.29    --  -43.85  19.00 120.00  108
 10  ω    -25.00  34.00   0.50   16.29    --  -43.85  19.00  60.00  118
 11  ω    -27.00  34.00   0.50   16.29    --  -43.85  19.00   0.00  122
 12  ω   -145.00-114.00   0.50   30.15    --  -96.00 -77.00-120.00   62
 13  ω    -47.00 -21.00   0.50   30.15    --  -96.00  45.00  90.00   52
 14  ω    -49.00 -21.00   0.50   30.15    --  -96.00  45.00 -60.00   56
 15  ω    -51.00 -25.00   0.50   30.15    --  -96.00  45.00-120.00   52
 16  ω    -48.00 -22.00   0.50   30.15    --  -96.00  45.00 150.00   52
 17  ω    -50.00 -21.00   0.50   30.15    --  -96.00  45.00 120.00   58
 18  ω   -170.00 -92.00   0.50   30.15    --  -96.00 -61.00  60.00  156
 19  ω     37.00  99.00   0.50   30.15    --  107.76 -94.00 -60.00  124
 20  ω     40.00  70.00   0.50   30.15    --  107.76 -61.00-150.00   60
 21  ω    124.00 149.00   0.50   30.15    --  107.76  77.00-150.00   50
 22  ω     65.00  91.00   0.50   30.15    --  107.76 -94.00 -30.00   52
 23  ω     35.00  99.00   0.50   30.15    --  107.76 -94.00-180.00  128
 24  ω     48.00  99.00   0.50   30.15    --  107.76 -94.00-120.00  102
 25  ω     53.00  96.00   0.50   30.15    --  107.76 -94.00 -90.00   86
 26  ω    110.00 176.00   0.50   30.15    --  107.76  61.00 -60.00  132
 27  ω    112.00 155.00   0.50   30.15    --  107.76 125.00  60.00   86
 28  ω     35.00  84.00   0.50   30.15    --  107.76-123.00-142.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0604053000
_diffrn_orient_matrix_UB_12      -0.0307495000
_diffrn_orient_matrix_UB_13      -0.0452631000
_diffrn_orient_matrix_UB_21      0.0150251000
_diffrn_orient_matrix_UB_22      -0.1519564000
_diffrn_orient_matrix_UB_23      0.0053010000
_diffrn_orient_matrix_UB_31      -0.0312748000
_diffrn_orient_matrix_UB_32      -0.0136048000
_diffrn_orient_matrix_UB_33      0.0425905000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.9940
_diffrn_reflns_Laue_measured_fraction_max 0.9448
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42123
_diffrn_reflns_point_group_measured_fraction_full 0.9940
_diffrn_reflns_point_group_measured_fraction_max 0.9448
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         75.70
_diffrn_reflns_theta_min         4.00
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_description       plate
_exptl_crystal_F_000             2230.465
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.2826
_refine_diff_density_min         -0.1919
_refine_diff_density_rms         0.0461
_refine_ls_d_res_high            0.7956
_refine_ls_d_res_low             11.0520
_refine_ls_goodness_of_fit_ref   1.0298
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         11296
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.0295
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0436P)²+0.1693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0812
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -29
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              -17
_reflns_number_gt                8660
_reflns_number_total             11296
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt02280g2.cif
_cod_data_source_block           RS1
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7717132
_chemical_oxdiff_formula         'C72 H62 N6 B4'
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(H3b) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
;
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 3.957
_oxdiff_exptl_absorpt_empirical_full_min 0.321
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2
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
_atom_site_refinement_flags_adp
B1 B 0.64486(5) 0.07031(13) 0.23655(4) 0.0225(2) Uani 1.000000 . .
H1 H 0.6611(5) -0.0420(12) 0.2307(4) 0.029(3) Uani 1.000000 . .
B2 B 0.61862(5) -0.01482(13) 0.31538(4) 0.0228(2) Uani 1.000000 . .
H2 H 0.6384(5) -0.1240(11) 0.3098(4) 0.027(3) Uani 1.000000 . .
B3 B 0.87984(5) 0.23627(13) 0.67832(4) 0.0231(2) Uani 1.000000 . .
H3b H 0.8614(4) 0.1227(11) 0.6851(4) 0.016(2) Uani 1.000000 . U
B4 B 0.85544(5) 0.32469(14) 0.75772(4) 0.0236(2) Uani 1.000000 . .
H4a H 0.8384(5) 0.2098(11) 0.7638(4) 0.022(3) Uani 1.000000 . .
C1 C 0.67446(5) 0.18544(12) 0.16194(4) 0.0237(2) Uani 1.000000 . .
C2 C 0.69586(5) 0.07128(13) 0.14274(4) 0.0282(2) Uani 1.000000 . .
H2a H 0.6916(7) -0.0254(15) 0.1588(5) 0.051(4) Uani 1.000000 . .
C3 C 0.71942(5) 0.08283(14) 0.10097(4) 0.0313(3) Uani 1.000000 . .
H3 H 0.7359(6) -0.0063(16) 0.0867(6) 0.054(4) Uani 1.000000 . .
C4 C 0.72203(6) 0.20781(13) 0.07765(5) 0.0345(3) Uani 1.000000 . .
H4 H 0.7406(6) 0.2180(15) 0.0456(5) 0.051(4) Uani 1.000000 . .
C5 C 0.70030(5) 0.32168(14) 0.09631(5) 0.0319(3) Uani 1.000000 . .
H5 H 0.7024(7) 0.4227(15) 0.0797(6) 0.055(4) Uani 1.000000 . .
C6 C 0.67639(5) 0.31227(12) 0.13817(4) 0.0244(2) Uani 1.000000 . .
C7 C 0.65247(5) 0.43383(11) 0.15769(4) 0.0236(2) Uani 1.000000 . .
C8 C 0.59300(5) 0.47631(13) 0.13180(5) 0.0283(2) Uani 1.000000 . .
H8 H 0.5643(6) 0.4169(16) 0.0970(5) 0.049(4) Uani 1.000000 . .
C9 C 0.57048(6) 0.58944(13) 0.15030(5) 0.0313(3) Uani 1.000000 . .
H9 H 0.5233(6) 0.6172(17) 0.1297(6) 0.059(4) Uani 1.000000 . .
C10 C 0.60704(6) 0.66083(13) 0.19493(5) 0.0339(3) Uani 1.000000 . .
H10 H 0.5898(6) 0.7475(16) 0.2100(6) 0.057(4) Uani 1.000000 . .
C11 C 0.66606(6) 0.61839(14) 0.22166(5) 0.0356(3) Uani 1.000000 . .
H11 H 0.6934(6) 0.6705(16) 0.2565(5) 0.059(4) Uani 1.000000 . .
C12 C 0.68856(6) 0.50506(13) 0.20326(5) 0.0312(3) Uani 1.000000 . .
H12 H 0.7344(6) 0.4701(16) 0.2251(5) 0.054(4) Uani 1.000000 . .
C13 C 0.59714(4) 0.22492(11) 0.28436(4) 0.0215(2) Uani 1.000000 . .
C14 C 0.54398(5) 0.27020(12) 0.24499(4) 0.0250(2) Uani 1.000000 . .
H14 H 0.5212(5) 0.2043(15) 0.2113(5) 0.043(4) Uani 1.000000 . .
C15 C 0.52079(5) 0.39780(12) 0.24824(4) 0.0282(2) Uani 1.000000 . .
H15 H 0.4799(6) 0.4306(16) 0.2162(5) 0.052(4) Uani 1.000000 . .
C16 C 0.55043(5) 0.48193(13) 0.29154(4) 0.0289(2) Uani 1.000000 . .
H16 H 0.5333(6) 0.5841(16) 0.2950(5) 0.051(4) Uani 1.000000 . .
C17 C 0.60307(5) 0.43717(12) 0.33103(4) 0.0271(2) Uani 1.000000 . .
H17 H 0.6272(6) 0.5007(14) 0.3653(5) 0.041(3) Uani 1.000000 . .
C18 C 0.62756(5) 0.30958(11) 0.32834(4) 0.0225(2) Uani 1.000000 . .
C19 C 0.68335(5) 0.26753(11) 0.37213(4) 0.0230(2) Uani 1.000000 . .
C20 C 0.73607(5) 0.23382(12) 0.36178(5) 0.0274(2) Uani 1.000000 . .
H20 H 0.7364(5) 0.2392(15) 0.3206(4) 0.040(4) Uani 1.000000 . .
C21 C 0.78795(6) 0.19684(13) 0.40425(5) 0.0337(3) Uani 1.000000 . .
H21 H 0.8295(6) 0.1748(17) 0.3954(6) 0.059(4) Uani 1.000000 . .
C22 C 0.78703(6) 0.18987(13) 0.45706(5) 0.0365(3) Uani 1.000000 . .
H22 H 0.8272(6) 0.1587(17) 0.4897(5) 0.059(5) Uani 1.000000 . .
C23 C 0.73462(6) 0.22281(13) 0.46741(5) 0.0349(3) Uani 1.000000 . .
H23 H 0.7347(7) 0.2214(17) 0.5098(5) 0.060(5) Uani 1.000000 . .
C24 C 0.68343(5) 0.26316(13) 0.42528(4) 0.0294(2) Uani 1.000000 . .
H24 H 0.6419(6) 0.2891(16) 0.4325(5) 0.052(4) Uani 1.000000 . .
C25 C 0.58985(5) -0.08489(12) 0.39664(4) 0.0239(2) Uani 1.000000 . .
C26 C 0.61039(5) -0.21799(12) 0.39836(4) 0.0298(3) Uani 1.000000 . .
H26 H 0.6265(7) -0.2527(15) 0.3660(6) 0.056(4) Uani 1.000000 . .
C27 C 0.60968(6) -0.30450(14) 0.43982(5) 0.0357(3) Uani 1.000000 . .
H27 H 0.6256(7) -0.4078(17) 0.4409(5) 0.062(4) Uani 1.000000 . .
C28 C 0.58882(6) -0.26042(14) 0.48050(5) 0.0366(3) Uani 1.000000 . .
H28 H 0.5889(7) -0.3256(16) 0.5135(6) 0.064(5) Uani 1.000000 . .
C29 C 0.56781(5) -0.12911(13) 0.47887(4) 0.0310(3) Uani 1.000000 . .
H29 H 0.5518(6) -0.0956(14) 0.5102(5) 0.049(4) Uani 1.000000 . .
C30 C 0.56698(5) -0.04035(12) 0.43708(4) 0.0249(2) Uani 1.000000 . .
C31 C 0.54355(5) 0.09853(12) 0.43749(4) 0.0259(2) Uani 1.000000 . .
C32 C 0.56721(6) 0.18000(14) 0.48344(5) 0.0325(3) Uani 1.000000 . .
H32 H 0.6036(6) 0.1417(18) 0.5174(5) 0.057(5) Uani 1.000000 . .
C33 C 0.54526(6) 0.31012(15) 0.48428(6) 0.0406(3) Uani 1.000000 . .
H33 H 0.5631(7) 0.3710(17) 0.5202(7) 0.068(5) Uani 1.000000 . .
C34 C 0.50015(7) 0.36177(15) 0.43925(6) 0.0450(3) Uani 1.000000 . .
H34 H 0.4835(8) 0.4646(17) 0.4392(6) 0.068(5) Uani 1.000000 . .
C35 C 0.47543(7) 0.28108(15) 0.39387(6) 0.0432(3) Uani 1.000000 . .
H35 H 0.4392(8) 0.3181(17) 0.3589(6) 0.073(5) Uani 1.000000 . .
C36 C 0.49667(6) 0.15012(14) 0.39318(5) 0.0328(3) Uani 1.000000 . .
H36 H 0.4767(6) 0.0876(16) 0.3579(5) 0.051(4) Uani 1.000000 . .
C37 C 0.90977(4) 0.16425(11) 0.59776(4) 0.0218(2) Uani 1.000000 . .
C38 C 0.88997(5) 0.03050(12) 0.59586(4) 0.0269(2) Uani 1.000000 . .
H38 H 0.8689(6) -0.0030(14) 0.6243(5) 0.051(4) Uani 1.000000 . .
C39 C 0.89649(5) -0.05913(13) 0.55723(4) 0.0286(2) Uani 1.000000 . .
H39 H 0.8810(6) -0.1622(15) 0.5562(5) 0.049(4) Uani 1.000000 . .
C40 C 0.92331(5) -0.01697(13) 0.52013(4) 0.0288(2) Uani 1.000000 . .
H40 H 0.9274(7) -0.0858(16) 0.4901(5) 0.058(4) Uani 1.000000 . .
C41 C 0.94253(5) 0.11588(12) 0.52148(4) 0.0267(2) Uani 1.000000 . .
H41 H 0.9615(6) 0.1487(15) 0.4924(5) 0.052(4) Uani 1.000000 . .
C42 C 0.93631(4) 0.20783(11) 0.55982(4) 0.0226(2) Uani 1.000000 . .
C43 C 0.95510(5) 0.35115(12) 0.55907(4) 0.0239(2) Uani 1.000000 . .
C44 C 0.92099(5) 0.43837(13) 0.51823(5) 0.0285(2) Uani 1.000000 . .
H44 H 0.8810(5) 0.4012(15) 0.4861(5) 0.046(4) Uani 1.000000 . .
C45 C 0.93720(6) 0.57372(14) 0.51835(5) 0.0337(3) Uani 1.000000 . .
H45 H 0.9107(6) 0.6364(16) 0.4861(6) 0.058(4) Uani 1.000000 . .
C46 C 0.98761(6) 0.62292(14) 0.55928(5) 0.0361(3) Uani 1.000000 . .
H46 H 1.0008(7) 0.7292(15) 0.5597(6) 0.056(4) Uani 1.000000 . .
C47 C 1.02249(6) 0.53673(15) 0.59968(5) 0.0381(3) Uani 1.000000 . .
H47 H 1.0645(7) 0.5701(17) 0.6325(6) 0.066(5) Uani 1.000000 . .
C48 C 1.00629(6) 0.40128(14) 0.59949(5) 0.0320(3) Uani 1.000000 . .
H48 H 1.0345(6) 0.3352(17) 0.6309(5) 0.056(4) Uani 1.000000 . .
C49 C 0.90140(5) 0.47653(11) 0.70770(4) 0.0222(2) Uani 1.000000 . .
C50 C 0.95759(5) 0.51795(12) 0.74340(4) 0.0260(2) Uani 1.000000 . .
H50 H 0.9830(5) 0.4487(15) 0.7746(5) 0.044(4) Uani 1.000000 . .
C51 C 0.98085(5) 0.64501(12) 0.73899(5) 0.0294(2) Uani 1.000000 . .
H51 H 1.0256(5) 0.6756(16) 0.7680(5) 0.048(4) Uani 1.000000 . .
C52 C 0.94805(5) 0.73194(13) 0.69787(4) 0.0296(2) Uani 1.000000 . .
H52 H 0.9657(6) 0.8308(14) 0.6944(5) 0.051(4) Uani 1.000000 . .
C53 C 0.89229(5) 0.69127(12) 0.66225(5) 0.0276(2) Uani 1.000000 . .
H53 H 0.8660(6) 0.7610(15) 0.6305(5) 0.042(3) Uani 1.000000 . .
C54 C 0.86764(5) 0.56463(11) 0.66640(4) 0.0237(2) Uani 1.000000 . .
C55 C 0.80741(5) 0.52999(11) 0.62710(4) 0.0236(2) Uani 1.000000 . .
C56 C 0.75890(5) 0.49624(12) 0.64399(4) 0.0259(2) Uani 1.000000 . .
H56 H 0.7654(5) 0.4951(14) 0.6869(4) 0.036(3) Uani 1.000000 . .
C57 C 0.70188(5) 0.47231(12) 0.60599(5) 0.0296(2) Uani 1.000000 . .
H57 H 0.6630(6) 0.4463(15) 0.6193(5) 0.045(4) Uani 1.000000 . .
C58 C 0.69311(6) 0.47982(13) 0.55097(5) 0.0319(3) Uani 1.000000 . .
H58 H 0.6485(6) 0.4598(16) 0.5203(5) 0.051(4) Uani 1.000000 . .
C59 C 0.74122(5) 0.51324(13) 0.53380(4) 0.0315(3) Uani 1.000000 . .
H59 H 0.7334(6) 0.5174(17) 0.4892(4) 0.053(5) Uani 1.000000 . .
C60 C 0.79798(5) 0.53829(12) 0.57160(4) 0.0273(2) Uani 1.000000 . .
H60 H 0.8370(5) 0.5645(16) 0.5583(5) 0.046(4) Uani 1.000000 . .
C61 C 0.82737(5) 0.44570(12) 0.83215(4) 0.0240(2) Uani 1.000000 . .
C62 C 0.80646(5) 0.33304(13) 0.85263(4) 0.0287(2) Uani 1.000000 . .
H62 H 0.8122(7) 0.2300(15) 0.8373(6) 0.055(4) Uani 1.000000 . .
C63 C 0.78122(5) 0.34822(13) 0.89320(4) 0.0310(3) Uani 1.000000 . .
H63 H 0.7666(6) 0.2589(14) 0.9101(5) 0.050(4) Uani 1.000000 . .
C64 C 0.77579(5) 0.47576(13) 0.91335(5) 0.0336(3) Uani 1.000000 . .
H64 H 0.7586(6) 0.4836(16) 0.9462(6) 0.060(5) Uani 1.000000 . .
C65 C 0.79701(5) 0.58809(14) 0.89331(5) 0.0313(3) Uani 1.000000 . .
H65 H 0.7940(7) 0.6890(16) 0.9083(6) 0.059(4) Uani 1.000000 . .
C66 C 0.82345(5) 0.57473(12) 0.85328(4) 0.0251(2) Uani 1.000000 . .
C67 C 0.84886(5) 0.69425(12) 0.83384(4) 0.0249(2) Uani 1.000000 . .
C68 C 0.90853(5) 0.73383(13) 0.86120(5) 0.0296(2) Uani 1.000000 . .
H68 H 0.9344(6) 0.6750(16) 0.8955(5) 0.056(4) Uani 1.000000 . .
C69 C 0.93285(6) 0.84554(14) 0.84332(5) 0.0340(3) Uani 1.000000 . .
H69 H 0.9798(6) 0.8754(17) 0.8650(6) 0.058(4) Uani 1.000000 . .
C70 C 0.89795(6) 0.91759(14) 0.79787(5) 0.0345(3) Uani 1.000000 . .
H70 H 0.9154(7) 1.0037(17) 0.7818(6) 0.062(4) Uani 1.000000 . .
C71 C 0.83879(6) 0.87735(13) 0.76994(5) 0.0342(3) Uani 1.000000 . .
H71 H 0.8123(6) 0.9337(17) 0.7347(5) 0.059(4) Uani 1.000000 . .
C72 C 0.81451(6) 0.76578(13) 0.78782(4) 0.0295(2) Uani 1.000000 . .
H72 H 0.7689(6) 0.7329(16) 0.7655(5) 0.052(4) Uani 1.000000 . .
N1 N 0.65095(4) 0.17952(11) 0.20438(4) 0.0252(2) Uani 1.000000 . .
H1a H 0.6376(7) 0.2701(15) 0.2125(5) 0.041(4) Uani 1.000000 . .
N2 N 0.61977(4) 0.09307(9) 0.27886(3) 0.02189(18) Uani 1.000000 . .
N3 N 0.59332(4) 0.00525(11) 0.35651(3) 0.02368(19) Uani 1.000000 . .
H3a H 0.5785(6) 0.0964(15) 0.3612(5) 0.032(3) Uani 1.000000 . .
N4 N 0.90276(4) 0.25708(11) 0.63557(3) 0.02344(19) Uani 1.000000 . .
H4b H 0.9179(6) 0.3509(15) 0.6315(5) 0.036(4) Uani 1.000000 . .
N5 N 0.87912(4) 0.34506(9) 0.71445(3) 0.02231(19) Uani 1.000000 . .
N6 N 0.85219(4) 0.43545(11) 0.79050(4) 0.0259(2) Uani 1.000000 . .
H6 H 0.8669(7) 0.5254(14) 0.7823(5) 0.037(3) Uani 1.000000 . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00963 0.00408 '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'
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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 0 4 0.0520
-14 -1 1 0.0512
-1 0 -16 0.0533
2 -6 -2 0.0338
11 -1 -15 0.0941
-1 6 0 0.0160
-11 0 15 0.0780
-1 -4 -13 0.0436
-1 0 16 0.0610
12 1 5 0.0478
12 -3 1 0.0519
3 -5 8 0.0444
-1 -5 11 0.0473
2 -6 3 0.0349
-6 -6 3 0.0277
-2 -6 -3 0.0225
-9 -5 2 0.0314
-6 -5 -4 0.0254
-8 1 -10 0.0584
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 B1 N1 119.61(11) . . ?
N3 B2 N2 120.83(11) . . ?
N5 B3 N4 120.47(11) . . ?
N6 B4 N5 119.24(11) . . ?
C6 C1 C2 119.32(9) . . ?
N1 C1 C2 122.67(10) . . ?
N1 C1 C6 118.00(10) . . ?
C3 C2 C1 120.43(11) . . ?
C4 C3 C2 120.61(12) . . ?
C5 C4 C3 119.19(10) . . ?
C6 C5 C4 121.11(12) . . ?
C5 C6 C1 119.33(10) . . ?
C7 C6 C1 119.56(8) . . ?
C7 C6 C5 121.11(10) . . ?
C8 C7 C6 120.57(10) . . ?
C12 C7 C6 120.74(10) . . ?
C12 C7 C8 118.66(11) . . ?
C9 C8 C7 120.57(11) . . ?
C10 C9 C8 120.27(12) . . ?
C11 C10 C9 119.79(12) . . ?
C12 C11 C10 119.97(12) . . ?
C11 C12 C7 120.72(12) . . ?
C18 C13 C14 119.47(10) . . ?
N2 C13 C14 119.09(9) . . ?
N2 C13 C18 121.45(9) . . ?
C15 C14 C13 121.13(11) . . ?
C16 C15 C14 119.81(11) . . ?
C17 C16 C15 119.36(12) . . ?
C18 C17 C16 121.81(11) . . ?
C17 C18 C13 118.42(10) . . ?
C19 C18 C13 122.53(10) . . ?
C19 C18 C17 119.04(10) . . ?
C20 C19 C18 121.73(9) . . ?
C24 C19 C18 119.00(9) . . ?
C24 C19 C20 119.27(10) . . ?
C21 C20 C19 119.98(10) . . ?
C22 C21 C20 120.19(11) . . ?
C23 C22 C21 119.91(12) . . ?
C24 C23 C22 119.87(11) . . ?
C23 C24 C19 120.75(11) . . ?
C30 C25 C26 118.99(10) . . ?
N3 C25 C26 120.99(9) . . ?
N3 C25 C30 119.99(10) . . ?
C27 C26 C25 120.63(10) . . ?
C28 C27 C26 120.73(13) . . ?
C29 C28 C27 119.10(11) . . ?
C30 C29 C28 121.45(10) . . ?
C29 C30 C25 119.06(11) . . ?
C31 C30 C25 122.13(9) . . ?
C31 C30 C29 118.79(9) . . ?
C32 C31 C30 120.10(10) . . ?
C36 C31 C30 121.46(10) . . ?
C36 C31 C32 118.42(12) . . ?
C33 C32 C31 120.47(13) . . ?
C34 C33 C32 120.48(13) . . ?
C35 C34 C33 119.61(14) . . ?
C36 C35 C34 120.04(14) . . ?
C35 C36 C31 120.92(12) . . ?
C42 C37 C38 119.07(9) . . ?
N4 C37 C38 121.81(9) . . ?
N4 C37 C42 119.11(10) . . ?
C39 C38 C37 120.67(10) . . ?
C40 C39 C38 120.44(12) . . ?
C41 C40 C39 119.18(11) . . ?
C42 C41 C40 121.38(10) . . ?
C41 C42 C37 119.25(10) . . ?
C43 C42 C37 120.35(9) . . ?
C43 C42 C41 120.34(9) . . ?
C44 C43 C42 120.27(10) . . ?
C48 C43 C42 120.77(10) . . ?
C48 C43 C44 118.95(11) . . ?
C45 C44 C43 120.52(12) . . ?
C46 C45 C44 119.98(13) . . ?
C47 C46 C45 120.07(13) . . ?
C48 C47 C46 119.90(12) . . ?
C47 C48 C43 120.55(12) . . ?
C54 C49 C50 119.44(10) . . ?
N5 C49 C50 119.00(9) . . ?
N5 C49 C54 121.55(9) . . ?
C51 C50 C49 121.21(11) . . ?
C52 C51 C50 119.63(11) . . ?
C53 C52 C51 119.41(11) . . ?
C54 C53 C52 121.92(11) . . ?
C53 C54 C49 118.37(10) . . ?
C55 C54 C49 123.21(10) . . ?
C55 C54 C53 118.41(10) . . ?
C56 C55 C54 121.60(9) . . ?
C60 C55 C54 119.09(9) . . ?
C60 C55 C56 119.22(10) . . ?
C57 C56 C55 120.25(10) . . ?
C58 C57 C56 120.08(11) . . ?
C59 C58 C57 120.04(11) . . ?
C60 C59 C58 119.98(10) . . ?
C59 C60 C55 120.43(10) . . ?
C66 C61 C62 119.52(9) . . ?
N6 C61 C62 122.33(10) . . ?
N6 C61 C66 118.15(10) . . ?
C63 C62 C61 120.37(11) . . ?
C64 C63 C62 120.46(11) . . ?
C65 C64 C63 119.28(10) . . ?
C66 C65 C64 121.13(12) . . ?
C65 C66 C61 119.20(10) . . ?
C67 C66 C61 119.78(9) . . ?
C67 C66 C65 121.01(10) . . ?
C68 C67 C66 119.71(10) . . ?
C72 C67 C66 121.19(10) . . ?
C72 C67 C68 119.08(11) . . ?
C69 C68 C67 120.22(12) . . ?
C70 C69 C68 120.30(12) . . ?
C71 C70 C69 119.74(12) . . ?
C72 C71 C70 119.94(12) . . ?
C71 C72 C67 120.70(12) . . ?
C1 N1 B1 131.00(10) . . ?
B2 N2 B1 120.15(9) . . ?
C13 N2 B1 118.86(9) . . ?
C13 N2 B2 120.98(8) . . ?
C25 N3 B2 129.16(11) . . ?
C37 N4 B3 129.35(11) . . ?
B4 N5 B3 120.68(10) . . ?
C49 N5 B3 120.64(8) . . ?
C49 N5 B4 118.67(9) . . ?
C61 N6 B4 130.73(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 N1 1.4096(16) . ?
B1 N2 1.4435(13) . ?
B2 N2 1.4425(15) . ?
B2 N3 1.4145(14) . ?
B3 N4 1.4174(14) . ?
B3 N5 1.4397(15) . ?
B4 N5 1.4410(13) . ?
B4 N6 1.4127(16) . ?
C1 C2 1.3995(15) . ?
C1 C6 1.4102(15) . ?
C1 N1 1.4051(12) . ?
C2 C3 1.3930(15) . ?
C3 C4 1.3915(18) . ?
C4 C5 1.3942(17) . ?
C5 C6 1.3991(14) . ?
C6 C7 1.4918(15) . ?
C7 C8 1.3949(15) . ?
C7 C12 1.3993(16) . ?
C8 C9 1.3955(16) . ?
C9 C10 1.3878(17) . ?
C10 C11 1.3895(18) . ?
C11 C12 1.3955(17) . ?
C13 C14 1.3968(15) . ?
C13 C18 1.4090(14) . ?
C13 N2 1.4355(13) . ?
C14 C15 1.3902(16) . ?
C15 C16 1.3903(17) . ?
C16 C17 1.3889(16) . ?
C17 C18 1.4002(15) . ?
C18 C19 1.4792(14) . ?
C19 C20 1.3976(14) . ?
C19 C24 1.3967(14) . ?
C20 C21 1.3922(16) . ?
C21 C22 1.3970(17) . ?
C22 C23 1.3886(18) . ?
C23 C24 1.3872(16) . ?
C25 C26 1.3990(16) . ?
C25 C30 1.4156(14) . ?
C25 N3 1.4048(14) . ?
C26 C27 1.3904(16) . ?
C27 C28 1.3902(16) . ?
C28 C29 1.3864(18) . ?
C29 C30 1.4014(15) . ?
C30 C31 1.4828(16) . ?
C31 C32 1.3998(16) . ?
C31 C36 1.3985(16) . ?
C32 C33 1.3908(19) . ?
C33 C34 1.389(2) . ?
C34 C35 1.388(2) . ?
C35 C36 1.3919(18) . ?
C37 C38 1.3990(15) . ?
C37 C42 1.4124(13) . ?
C37 N4 1.4038(13) . ?
C38 C39 1.3956(15) . ?
C39 C40 1.3937(15) . ?
C40 C41 1.3875(17) . ?
C41 C42 1.4022(15) . ?
C42 C43 1.4884(15) . ?
C43 C44 1.3977(16) . ?
C43 C48 1.3966(15) . ?
C44 C45 1.3931(17) . ?
C45 C46 1.3888(18) . ?
C46 C47 1.3906(19) . ?
C47 C48 1.3938(18) . ?
C49 C50 1.3957(15) . ?
C49 C54 1.4075(15) . ?
C49 N5 1.4366(13) . ?
C50 C51 1.3924(16) . ?
C51 C52 1.3907(17) . ?
C52 C53 1.3856(16) . ?
C53 C54 1.4012(15) . ?
C54 C55 1.4803(15) . ?
C55 C56 1.3984(14) . ?
C55 C60 1.4007(13) . ?
C56 C57 1.3917(16) . ?
C57 C58 1.3912(15) . ?
C58 C59 1.3934(16) . ?
C59 C60 1.3875(16) . ?
C61 C62 1.3988(15) . ?
C61 C66 1.4085(15) . ?
C61 N6 1.4089(12) . ?
C62 C63 1.3941(15) . ?
C63 C64 1.3919(17) . ?
C64 C65 1.3939(17) . ?
C65 C66 1.3990(14) . ?
C66 C67 1.4923(15) . ?
C67 C68 1.3966(16) . ?
C67 C72 1.3963(16) . ?
C68 C69 1.3983(17) . ?
C69 C70 1.3928(18) . ?
C70 C71 1.3913(17) . ?
C71 C72 1.3966(16) . ?
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
H3b 0.0020
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
12.8712 -0.0878 3.7223 -0.9433 0.2265 -0.2428
-14.3500 -0.9541 0.5265 0.8723 -0.0678 0.4842
-1.0794 -0.2310 -15.5698 0.7770 -0.0637 -0.6262
1.8476 -6.3500 -2.1820 0.1824 0.9811 -0.0643
11.0368 -1.0537 -14.9639 0.0430 0.2466 -0.9682
-0.5803 6.4200 0.4538 -0.1829 -0.9819 -0.0499
-11.1601 -0.0835 15.1911 -0.0109 -0.0745 0.9972
-0.8115 -3.5540 -13.0138 0.7473 0.4589 -0.4805
-1.0310 0.1270 16.3844 -0.6832 0.0521 0.7283
12.1712 0.8554 4.8079 -0.9791 0.0784 -0.1875
12.1101 -3.1125 1.3107 -0.6951 0.6619 -0.2806
2.6979 -5.2062 7.9396 -0.3622 0.8737 0.3246
-0.7147 -4.7069 11.1679 -0.3176 0.7637 0.5620
2.4914 -6.1796 2.5864 -0.0775 0.9902 0.1163
-6.0387 -5.8858 3.4131 0.3913 0.8217 0.4143
-1.7069 -6.2118 -3.0275 0.4312 0.9022 0.0090
-9.2488 -5.0889 2.2714 0.6123 0.6464 0.4552
-5.6385 -5.4498 -3.9365 0.6863 0.7225 0.0828
-8.0371 1.3266 -10.1646 0.9048 -0.3762 -0.1996
