# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_diodoborane_4
_database_code_depnum_ccdc_archive 'CCDC 2447646'
loop_
_audit_author_name
_audit_author_address
'Cornelius Mihm'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2025-04-29 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.5k (K.Radacki, 2005-24)'
_audit_creation_date             2024-11-04
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C22 H27 B I2 N2, C7 H8'
_chemical_formula_sum            'C29 H35 B I2 N2'
_chemical_formula_weight         676.22
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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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


_cell_length_a                   8.20520(10)
_cell_length_b                   10.8597(2)
_cell_length_c                   16.6641(3)
_cell_angle_alpha                81.4500(10)
_cell_angle_beta                 76.195(2)
_cell_angle_gamma                82.5200(10)
_cell_volume                     1419.00(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10737
_cell_measurement_theta_min      4.1270
_cell_measurement_theta_max      74.9370

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    17.536
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.63a (Rigaku Oxford Diffraction, 2023) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -2 -1 0.0407
-1 0 -1 0.0479
1 0 1 0.0354
1 -1 1 0.0433
0 -1 1 0.0365
0 0 -1 0.0234
0 0 1 0.0566
-1 -1 0 0.0487
1 1 0 0.0376
-1 -1 -1 0.0473
1 1 1 0.0436
-1 0 1 0.0603
-1 0 0 0.0526
1 0 0 0.0460
-1 1 1 0.0495
1 -1 -1 0.0459
0 1 1 0.0392
0 -1 -1 0.0321
0 1 -1 0.0105

_shelx_estimated_absorpt_T_min   0.273
_shelx_estimated_absorpt_T_max   0.474
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     21.00  58.00   0.50    0.05    --   58.77 -95.00 -90.00   74
  2  ω     20.00  46.00   0.50    0.05    --   58.77 -95.00  90.00   52
  3  ω     17.00  53.00   0.50    0.05    --   58.77 -95.00 -30.00   72
  4  ω     17.00  54.00   0.50    0.05    --   58.77 -95.00-180.00   74
  5  ω     19.00  45.00   0.50    0.05    --   58.77 -95.00  30.00   52
  6  ω    -61.00 -28.00   0.50    0.05    --  -60.22 126.00   0.00   66
  7  ω    -59.00 -33.00   0.50    0.05    --  -60.22 -15.00 120.00   52
  8  ω   -118.00 -92.00   0.50    0.05    --  -69.97 -15.00 -90.00   52
  9  ω    -68.00 -40.00   0.50    0.05    --  -69.97 -15.00 -90.00   56
 10  ω    -49.00 -23.00   0.50    0.05    --  -69.97 126.00 -90.00   52
 11  ω     30.00  55.00   0.50    0.05    --   71.55 -95.00-120.00   50
 12  ω     32.00  66.00   0.50    0.05    --   71.55-126.00 -90.00   68
 13  ω     35.00  68.00   0.50    0.05    --   71.55 -95.00 150.00   66
 14  ω     27.00  64.00   0.50    0.05    --   71.55-126.00 150.00   74
 15  ω     72.00  98.00   0.50    0.05    --   71.55-126.00 -90.00   52
 16  ω   -126.00 -44.00   0.50    0.05    --  -76.33 -15.00-150.00  164
 17  ω   -127.00 -40.00   0.50    0.05    --  -76.33 -15.00 120.00  174
 18  ω     39.00  64.00   0.50    0.05    --   77.28 -95.00  30.00   50
 19  ω     33.00  83.00   0.50    0.05    --   77.28-112.00  90.00  100
 20  ω     38.00  64.00   0.50    0.05    --   77.28 -95.00-180.00   52
 21  ω     32.00  62.00   0.50    0.05    --   77.28-112.00   0.00   60
 22  ω     32.00  97.00   0.50    0.05    --   78.00-114.00 147.97  130
 23  ω    -97.00 -65.00   0.50    0.05    --  -79.50 116.00 -54.39   64
 24  ω     45.00  87.00   0.50    0.05    --   85.03 -95.00 120.00   84
 25  ω     49.00 133.00   0.50    0.05    --   85.03  15.00 150.00  168
 26  ω     66.00  92.00   0.50    0.05    --   85.03 -95.00   0.00   52
 27  ω     62.00  92.00   0.50    0.05    --   85.03 -95.00-180.00   60
 28  ω     43.00  92.00   0.50    0.05    --   85.03 -95.00-150.00   98
 29  ω     67.00  92.00   0.50    0.05    --   85.03 -95.00  60.00   50
 30  ω     42.00  92.00   0.50    0.05    --   85.03 -95.00 -60.00  100
 31  ω     58.00 135.00   0.50    0.05    --   85.03  15.00  60.00  154
 32  ω     65.00  90.00   0.50    0.05    --   85.03 -95.00 -30.00   50
 33  ω     67.00  92.00   0.50    0.05    --   85.03 -95.00-120.00   50
 34  ω     42.00  67.00   0.50    0.05    --   85.03 -95.00 -90.00   50
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.1001738000
_diffrn_orient_matrix_UB_12      0.0513688000
_diffrn_orient_matrix_UB_13      -0.0863427000
_diffrn_orient_matrix_UB_21      0.1484263000
_diffrn_orient_matrix_UB_22      -0.0994254000
_diffrn_orient_matrix_UB_23      0.0095433000
_diffrn_orient_matrix_UB_31      -0.0753784000
_diffrn_orient_matrix_UB_32      -0.0908682000
_diffrn_orient_matrix_UB_33      -0.0406661000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            15820
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.751
_diffrn_reflns_theta_max         75.086
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5517
_reflns_number_gt                5190
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       
;
 CrysAlisPro system (CCD 42.72a 64-bit (release 07-10-2022))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.63a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.63a (Rigaku OD, 2023)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
 The displacement parameters of the solvent molecules (RESI 2 and RESI 21 and 
 RESI 211) were restrained to the same value with similarity restraint SIMU. 
 The molecule structure was fixed with AFIX 6 to idealized geometry of 
 toluene.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0314P)²+1.1623P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5517
_refine_ls_number_parameters     291
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0607
_refine_ls_wR_factor_gt          0.0600
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.088
_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I001_1 I 1.00892(2) 0.42839(2) 0.27371(2) 0.01773(5) Uani 1 1 d . . . . .
I002_1 I 0.96335(2) 0.76981(2) 0.21080(2) 0.02152(6) Uani 1 1 d . . . . .
N003_1 N 0.5909(3) 0.59200(19) 0.20358(13) 0.0140(4) Uani 1 1 d . . . . .
N004_1 N 0.5352(3) 0.6331(2) 0.33264(13) 0.0155(4) Uani 1 1 d . . . . .
C005_1 C 0.5973(3) 0.6455(2) 0.40403(16) 0.0178(5) Uani 1 1 d . . . . .
C006_1 C 0.6655(3) 0.3236(2) 0.19756(17) 0.0190(5) Uani 1 1 d . . . . .
H006_1 H 0.675991 0.361620 0.246975 0.023 Uiso 1 1 calc R U . . .
C007_1 C 0.5005(4) 0.6685(2) 0.48263(16) 0.0200(5) Uani 1 1 d . . . . .
C008_1 C 0.7065(3) 0.6368(2) 0.05372(16) 0.0174(5) Uani 1 1 d . . . . .
C009_1 C 0.7817(3) 0.3802(3) 0.04321(17) 0.0215(5) Uani 1 1 d . . . . .
H009_1 H 0.808685 0.293399 0.038742 0.026 Uiso 1 1 calc R U . . .
C00A_1 C 0.6753(3) 0.5487(2) 0.12446(16) 0.0152(5) Uani 1 1 d . . . . .
C00B_1 C 0.7101(3) 0.4193(2) 0.12140(16) 0.0168(5) Uani 1 1 d . . . . .
C00C_1 C 0.6569(3) 0.6046(2) 0.26698(15) 0.0141(5) Uani 1 1 d . . . . .
C00D_1 C 0.7997(4) 0.8558(3) 0.00654(19) 0.0286(6) Uani 1 1 d . . . . .
H00A_1 H 0.770239 0.942998 0.017554 0.043 Uiso 1 1 calc R U . . .
H00B_1 H 0.813109 0.851147 -0.053001 0.043 Uiso 1 1 calc R U . . .
H00C_1 H 0.905726 0.823699 0.023056 0.043 Uiso 1 1 calc R U . . .
C00E_1 C 0.4066(3) 0.6302(2) 0.22324(16) 0.0165(5) Uani 1 1 d . . . . .
H00D_1 H 0.343397 0.567865 0.209130 0.020 Uiso 1 1 calc R U . . .
H00E_1 H 0.379821 0.712882 0.192666 0.020 Uiso 1 1 calc R U . . .
C00F_1 C 0.3652(3) 0.6361(3) 0.31750(16) 0.0188(5) Uani 1 1 d . . . . .
H00F_1 H 0.294941 0.714208 0.332276 0.023 Uiso 1 1 calc R U . . .
H00G_1 H 0.307290 0.563211 0.348704 0.023 Uiso 1 1 calc R U . . .
C00G_1 C 0.7766(3) 0.5925(3) -0.02298(17) 0.0228(6) Uani 1 1 d . . . . .
H00H_1 H 0.798491 0.650062 -0.072182 0.027 Uiso 1 1 calc R U . . .
C00H_1 C 0.6587(3) 0.7765(2) 0.05674(17) 0.0205(5) Uani 1 1 d . . . . .
H00I_1 H 0.635836 0.792498 0.116168 0.025 Uiso 1 1 calc R U . . .
C00I_1 C 0.7737(3) 0.6306(2) 0.38373(16) 0.0182(5) Uani 1 1 d . . . . .
C00J_1 C 0.5926(4) 0.6758(3) 0.54180(17) 0.0254(6) Uani 1 1 d . . . . .
H00J_1 H 0.533130 0.690433 0.596417 0.030 Uiso 1 1 calc R U . . .
C00K_1 C 0.3109(4) 0.6831(3) 0.50476(17) 0.0261(6) Uani 1 1 d . . . . .
H00K_1 H 0.271451 0.701497 0.562439 0.039 Uiso 1 1 calc R U . . .
H00L_1 H 0.268595 0.605348 0.498846 0.039 Uiso 1 1 calc R U . . .
H00M_1 H 0.269124 0.751932 0.467426 0.039 Uiso 1 1 calc R U . . .
C00L_1 C 0.7830(4) 0.2023(3) 0.1932(2) 0.0281(6) Uani 1 1 d . . . . .
H00N_1 H 0.760579 0.150498 0.247347 0.042 Uiso 1 1 calc R U . . .
H00O_1 H 0.900497 0.221982 0.179076 0.042 Uiso 1 1 calc R U . . .
H00P_1 H 0.763422 0.156566 0.150485 0.042 Uiso 1 1 calc R U . . .
C00M_1 C 0.8592(4) 0.6394(3) 0.44501(17) 0.0245(6) Uani 1 1 d . . . . .
H00Q_1 H 0.978998 0.629629 0.432955 0.029 Uiso 1 1 calc R U . . .
C00N_1 C 0.4958(4) 0.8164(3) 0.02528(19) 0.0276(6) Uani 1 1 d . . . . .
H00R_1 H 0.454174 0.902262 0.036561 0.041 Uiso 1 1 calc R U . . .
H00S_1 H 0.410283 0.760037 0.054038 0.041 Uiso 1 1 calc R U . . .
H00T_1 H 0.519118 0.812229 -0.034785 0.041 Uiso 1 1 calc R U . . .
C00O_1 C 0.4817(3) 0.2948(3) 0.21183(18) 0.0242(6) Uani 1 1 d . . . . .
H00U_1 H 0.455965 0.231981 0.260546 0.036 Uiso 1 1 calc R U . . .
H00V_1 H 0.465546 0.262591 0.162674 0.036 Uiso 1 1 calc R U . . .
H00W_1 H 0.406304 0.371547 0.221386 0.036 Uiso 1 1 calc R U . . .
C00P_1 C 0.8142(4) 0.4656(3) -0.02786(18) 0.0252(6) Uani 1 1 d . . . . .
H00X_1 H 0.862674 0.436782 -0.080279 0.030 Uiso 1 1 calc R U . . .
C00Q_1 C 0.7686(4) 0.6624(3) 0.52401(18) 0.0280(6) Uani 1 1 d . . . . .
H00Y_1 H 0.826488 0.669110 0.565968 0.034 Uiso 1 1 calc R U . . .
B00S_1 B 0.8382(4) 0.6049(3) 0.28906(18) 0.0162(5) Uani 1 1 d . . . . .
C1_2 C 0.4331(13) 0.9836(9) 0.3659(6) 0.0331(16) Uiso 0.214(7) 1 d G U P A 1
C2_2 C 0.2657(14) 1.0304(11) 0.3916(5) 0.0362(17) Uiso 0.214(7) 1 d G U P A 1
H2_2 H 0.223699 1.049960 0.446950 0.043 Uiso 0.214(7) 1 calc R U P A 1
C3_2 C 0.1596(10) 1.0487(12) 0.3362(9) 0.0365(16) Uiso 0.214(7) 1 d G U P A 1
H3_2 H 0.045106 1.080707 0.353755 0.044 Uiso 0.214(7) 1 calc R U P A 1
C4_2 C 0.2209(15) 1.0201(12) 0.2552(8) 0.0332(18) Uiso 0.214(7) 1 d G U P A 1
H4_2 H 0.148440 1.032626 0.217361 0.040 Uiso 0.214(7) 1 calc R U P A 1
C5_2 C 0.3884(16) 0.9733(12) 0.2295(5) 0.0306(17) Uiso 0.214(7) 1 d G U P A 1
H5_2 H 0.430364 0.953763 0.174169 0.037 Uiso 0.214(7) 1 calc R U P A 1
C6_2 C 0.4945(10) 0.9550(11) 0.2849(7) 0.0302(16) Uiso 0.214(7) 1 d G U P A 1
H6_2 H 0.608963 0.923002 0.267365 0.036 Uiso 0.214(7) 1 calc R U P A 1
C7_2 C 0.553(2) 0.9863(16) 0.4195(10) 0.060(4) Uiso 0.214(7) 1 d G U P A 1
H7A_2 H 0.664644 0.950194 0.392760 0.090 Uiso 0.214(7) 1 calc R U P A 1
H7B_2 H 0.558542 1.073078 0.427523 0.090 Uiso 0.214(7) 1 calc R U P A 1
H7C_2 H 0.513637 0.937562 0.473587 0.090 Uiso 0.214(7) 1 calc R U P A 1
C1_21 C 0.4655(6) 0.9851(4) 0.3566(3) 0.0335(14) Uiso 0.372(7) 1 d G U P B 2
C2_21 C 0.3150(7) 1.0332(6) 0.4051(3) 0.0387(15) Uiso 0.372(7) 1 d G U P B 2
H2_21 H 0.312068 1.053102 0.459108 0.046 Uiso 0.372(7) 1 calc R U P B 2
C3_21 C 0.1689(6) 1.0520(7) 0.3747(5) 0.0424(16) Uiso 0.372(7) 1 d G U P B 2
H3_21 H 0.066066 1.084873 0.407888 0.051 Uiso 0.372(7) 1 calc R U P B 2
C4_21 C 0.1733(7) 1.0228(6) 0.2957(6) 0.0337(14) Uiso 0.372(7) 1 d G U P B 2
H4_21 H 0.073377 1.035746 0.274946 0.040 Uiso 0.372(7) 1 calc R U P B 2
C5_21 C 0.3237(9) 0.9748(6) 0.2472(4) 0.0321(13) Uiso 0.372(7) 1 d G U P B 2
H5_21 H 0.326687 0.954862 0.193229 0.039 Uiso 0.372(7) 1 calc R U P B 2
C6_21 C 0.4698(7) 0.9559(6) 0.2776(4) 0.0297(13) Uiso 0.372(7) 1 d G U P B 2
H6_21 H 0.572688 0.923077 0.244460 0.036 Uiso 0.372(7) 1 calc R U P B 2
C7_21 C 0.6233(8) 0.9733(7) 0.3875(5) 0.0295(19) Uiso 0.372(7) 1 d G U P B 2
H7A_21 H 0.717468 0.938176 0.346408 0.044 Uiso 0.372(7) 1 calc R U P B 2
H7B_21 H 0.646230 1.056092 0.396254 0.044 Uiso 0.372(7) 1 calc R U P B 2
H7C_21 H 0.610162 0.917947 0.440273 0.044 Uiso 0.372(7) 1 calc R U P B 2
C1_211 C 0.4803(6) 0.9630(6) 0.3325(4) 0.0351(13) Uiso 0.414(6) 1 d G U P C 3
H1_211 H 0.577482 0.943263 0.355293 0.042 Uiso 0.414(6) 1 calc R U P C 3
C2_211 C 0.3253(7) 0.9980(6) 0.3831(3) 0.0393(13) Uiso 0.414(6) 1 d G U P C 3
H2_211 H 0.316462 1.002186 0.440528 0.047 Uiso 0.414(6) 1 calc R U P C 3
C3_211 C 0.1831(5) 1.0269(5) 0.3497(3) 0.0374(14) Uiso 0.414(6) 1 d G U P C 3
C4_211 C 0.1959(6) 1.0207(6) 0.2656(4) 0.0314(13) Uiso 0.414(6) 1 d G U P C 3
H4_211 H 0.098750 1.040454 0.242817 0.038 Uiso 0.414(6) 1 calc R U P C 3
C5_211 C 0.3510(7) 0.9857(6) 0.2150(3) 0.0285(13) Uiso 0.414(6) 1 d G U P C 3
H5_211 H 0.359781 0.981535 0.157580 0.034 Uiso 0.414(6) 1 calc R U P C 3
C6_211 C 0.4932(5) 0.9569(5) 0.2484(4) 0.0304(13) Uiso 0.414(6) 1 d G U P C 3
H6_211 H 0.599136 0.932945 0.213818 0.036 Uiso 0.414(6) 1 calc R U P C 3
C7_211 C 0.0156(7) 1.0642(8) 0.4024(5) 0.077(3) Uiso 0.414(6) 1 d G U P C 3
H7A_211 H 0.026358 1.064300 0.459676 0.115 Uiso 0.414(6) 1 calc R U P C 3
H7B_211 H -0.026003 1.148281 0.380659 0.115 Uiso 0.414(6) 1 calc R U P C 3
H7C_211 H -0.063883 1.004730 0.401483 0.115 Uiso 0.414(6) 1 calc R U P C 3


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
I001_1 B00S_1 2.231(3) . ?
I002_1 B00S_1 2.260(3) . ?
N003_1 C00C_1 1.328(3) . ?
N003_1 C00A_1 1.450(3) . ?
N003_1 C00E_1 1.485(3) . ?
N004_1 C00C_1 1.337(3) . ?
N004_1 C005_1 1.431(3) . ?
N004_1 C00F_1 1.471(3) . ?
C005_1 C007_1 1.399(4) . ?
C005_1 C00I_1 1.399(4) . ?
C006_1 C00B_1 1.520(3) . ?
C006_1 C00L_1 1.528(4) . ?
C006_1 C00O_1 1.535(3) . ?
C006_1 H006_1 1.0000 . ?
C007_1 C00J_1 1.394(4) . ?
C007_1 C00K_1 1.503(4) . ?
C008_1 C00A_1 1.399(4) . ?
C008_1 C00G_1 1.399(4) . ?
C008_1 C00H_1 1.522(4) . ?
C009_1 C00P_1 1.386(4) . ?
C009_1 C00B_1 1.399(4) . ?
C009_1 H009_1 0.9500 . ?
C00A_1 C00B_1 1.402(3) . ?
C00C_1 B00S_1 1.616(4) . ?
C00D_1 C00H_1 1.537(4) . ?
C00D_1 H00A_1 0.9800 . ?
C00D_1 H00B_1 0.9800 . ?
C00D_1 H00C_1 0.9800 . ?
C00E_1 C00F_1 1.535(3) . ?
C00E_1 H00D_1 0.9900 . ?
C00E_1 H00E_1 0.9900 . ?
C00F_1 H00F_1 0.9900 . ?
C00F_1 H00G_1 0.9900 . ?
C00G_1 C00P_1 1.382(4) . ?
C00G_1 H00H_1 0.9500 . ?
C00H_1 C00N_1 1.538(4) . ?
C00H_1 H00I_1 1.0000 . ?
C00I_1 C00M_1 1.390(4) . ?
C00I_1 B00S_1 1.594(4) . ?
C00J_1 C00Q_1 1.396(4) . ?
C00J_1 H00J_1 0.9500 . ?
C00K_1 H00K_1 0.9800 . ?
C00K_1 H00L_1 0.9800 . ?
C00K_1 H00M_1 0.9800 . ?
C00L_1 H00N_1 0.9800 . ?
C00L_1 H00O_1 0.9800 . ?
C00L_1 H00P_1 0.9800 . ?
C00M_1 C00Q_1 1.390(4) . ?
C00M_1 H00Q_1 0.9500 . ?
C00N_1 H00R_1 0.9800 . ?
C00N_1 H00S_1 0.9800 . ?
C00N_1 H00T_1 0.9800 . ?
C00O_1 H00U_1 0.9800 . ?
C00O_1 H00V_1 0.9800 . ?
C00O_1 H00W_1 0.9800 . ?
C00P_1 H00X_1 0.9500 . ?
C00Q_1 H00Y_1 0.9500 . ?
C1_2 C2_2 1.3900 . ?
C1_2 C6_2 1.3901 . ?
C1_2 C7_2 1.4801 . ?
C2_2 C3_2 1.3899 . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.3900 . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.3900 . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.3900 . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C1_21 C2_21 1.3899 . ?
C1_21 C6_21 1.3901 . ?
C1_21 C7_21 1.4879 . ?
C2_21 C3_21 1.3899 . ?
C2_21 H2_21 0.9500 . ?
C3_21 C4_21 1.3900 . ?
C3_21 H3_21 0.9500 . ?
C4_21 C5_21 1.3900 . ?
C4_21 H4_21 0.9500 . ?
C5_21 C6_21 1.3900 . ?
C5_21 H5_21 0.9500 . ?
C6_21 H6_21 0.9500 . ?
C7_21 H7A_21 0.9800 . ?
C7_21 H7B_21 0.9800 . ?
C7_21 H7C_21 0.9800 . ?
C1_211 C2_211 1.3900 . ?
C1_211 C6_211 1.3900 . ?
C1_211 H1_211 0.9500 . ?
C2_211 C3_211 1.3900 . ?
C2_211 H2_211 0.9500 . ?
C3_211 C4_211 1.3900 . ?
C3_211 C7_211 1.4859 . ?
C4_211 C5_211 1.3900 . ?
C4_211 H4_211 0.9500 . ?
C5_211 C6_211 1.3900 . ?
C5_211 H5_211 0.9500 . ?
C6_211 H6_211 0.9500 . ?
C7_211 H7A_211 0.9800 . ?
C7_211 H7B_211 0.9800 . ?
C7_211 H7C_211 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00C_1 N003_1 C00A_1 128.5(2) . . ?
C00C_1 N003_1 C00E_1 110.17(19) . . ?
C00A_1 N003_1 C00E_1 121.28(19) . . ?
C00C_1 N004_1 C005_1 113.5(2) . . ?
C00C_1 N004_1 C00F_1 112.6(2) . . ?
C005_1 N004_1 C00F_1 133.7(2) . . ?
C007_1 C005_1 C00I_1 124.1(2) . . ?
C007_1 C005_1 N004_1 126.6(2) . . ?
C00I_1 C005_1 N004_1 109.3(2) . . ?
C00B_1 C006_1 C00L_1 113.3(2) . . ?
C00B_1 C006_1 C00O_1 110.7(2) . . ?
C00L_1 C006_1 C00O_1 110.0(2) . . ?
C00B_1 C006_1 H006_1 107.5 . . ?
C00L_1 C006_1 H006_1 107.5 . . ?
C00O_1 C006_1 H006_1 107.5 . . ?
C00J_1 C007_1 C005_1 115.1(3) . . ?
C00J_1 C007_1 C00K_1 120.7(2) . . ?
C005_1 C007_1 C00K_1 124.1(3) . . ?
C00A_1 C008_1 C00G_1 117.8(2) . . ?
C00A_1 C008_1 C00H_1 122.7(2) . . ?
C00G_1 C008_1 C00H_1 119.5(2) . . ?
C00P_1 C009_1 C00B_1 121.3(3) . . ?
C00P_1 C009_1 H009_1 119.3 . . ?
C00B_1 C009_1 H009_1 119.3 . . ?
C008_1 C00A_1 C00B_1 123.0(2) . . ?
C008_1 C00A_1 N003_1 118.6(2) . . ?
C00B_1 C00A_1 N003_1 118.2(2) . . ?
C009_1 C00B_1 C00A_1 116.9(2) . . ?
C009_1 C00B_1 C006_1 120.3(2) . . ?
C00A_1 C00B_1 C006_1 122.7(2) . . ?
N003_1 C00C_1 N004_1 110.5(2) . . ?
N003_1 C00C_1 B00S_1 140.3(2) . . ?
N004_1 C00C_1 B00S_1 109.0(2) . . ?
C00H_1 C00D_1 H00A_1 109.5 . . ?
C00H_1 C00D_1 H00B_1 109.5 . . ?
H00A_1 C00D_1 H00B_1 109.5 . . ?
C00H_1 C00D_1 H00C_1 109.5 . . ?
H00A_1 C00D_1 H00C_1 109.5 . . ?
H00B_1 C00D_1 H00C_1 109.5 . . ?
N003_1 C00E_1 C00F_1 103.46(19) . . ?
N003_1 C00E_1 H00D_1 111.1 . . ?
C00F_1 C00E_1 H00D_1 111.1 . . ?
N003_1 C00E_1 H00E_1 111.1 . . ?
C00F_1 C00E_1 H00E_1 111.1 . . ?
H00D_1 C00E_1 H00E_1 109.0 . . ?
N004_1 C00F_1 C00E_1 100.98(19) . . ?
N004_1 C00F_1 H00F_1 111.6 . . ?
C00E_1 C00F_1 H00F_1 111.6 . . ?
N004_1 C00F_1 H00G_1 111.6 . . ?
C00E_1 C00F_1 H00G_1 111.6 . . ?
H00F_1 C00F_1 H00G_1 109.4 . . ?
C00P_1 C00G_1 C008_1 120.6(3) . . ?
C00P_1 C00G_1 H00H_1 119.7 . . ?
C008_1 C00G_1 H00H_1 119.7 . . ?
C008_1 C00H_1 C00D_1 112.8(2) . . ?
C008_1 C00H_1 C00N_1 109.6(2) . . ?
C00D_1 C00H_1 C00N_1 110.3(2) . . ?
C008_1 C00H_1 H00I_1 108.0 . . ?
C00D_1 C00H_1 H00I_1 108.0 . . ?
C00N_1 C00H_1 H00I_1 108.0 . . ?
C00M_1 C00I_1 C005_1 118.4(2) . . ?
C00M_1 C00I_1 B00S_1 132.1(2) . . ?
C005_1 C00I_1 B00S_1 109.5(2) . . ?
C007_1 C00J_1 C00Q_1 122.6(3) . . ?
C007_1 C00J_1 H00J_1 118.7 . . ?
C00Q_1 C00J_1 H00J_1 118.7 . . ?
C007_1 C00K_1 H00K_1 109.5 . . ?
C007_1 C00K_1 H00L_1 109.5 . . ?
H00K_1 C00K_1 H00L_1 109.5 . . ?
C007_1 C00K_1 H00M_1 109.5 . . ?
H00K_1 C00K_1 H00M_1 109.5 . . ?
H00L_1 C00K_1 H00M_1 109.5 . . ?
C006_1 C00L_1 H00N_1 109.5 . . ?
C006_1 C00L_1 H00O_1 109.5 . . ?
H00N_1 C00L_1 H00O_1 109.5 . . ?
C006_1 C00L_1 H00P_1 109.5 . . ?
H00N_1 C00L_1 H00P_1 109.5 . . ?
H00O_1 C00L_1 H00P_1 109.5 . . ?
C00Q_1 C00M_1 C00I_1 119.7(3) . . ?
C00Q_1 C00M_1 H00Q_1 120.2 . . ?
C00I_1 C00M_1 H00Q_1 120.2 . . ?
C00H_1 C00N_1 H00R_1 109.5 . . ?
C00H_1 C00N_1 H00S_1 109.5 . . ?
H00R_1 C00N_1 H00S_1 109.5 . . ?
C00H_1 C00N_1 H00T_1 109.5 . . ?
H00R_1 C00N_1 H00T_1 109.5 . . ?
H00S_1 C00N_1 H00T_1 109.5 . . ?
C006_1 C00O_1 H00U_1 109.5 . . ?
C006_1 C00O_1 H00V_1 109.5 . . ?
H00U_1 C00O_1 H00V_1 109.5 . . ?
C006_1 C00O_1 H00W_1 109.5 . . ?
H00U_1 C00O_1 H00W_1 109.5 . . ?
H00V_1 C00O_1 H00W_1 109.5 . . ?
C00G_1 C00P_1 C009_1 120.4(3) . . ?
C00G_1 C00P_1 H00X_1 119.8 . . ?
C009_1 C00P_1 H00X_1 119.8 . . ?
C00M_1 C00Q_1 C00J_1 120.1(3) . . ?
C00M_1 C00Q_1 H00Y_1 120.0 . . ?
C00J_1 C00Q_1 H00Y_1 120.0 . . ?
C00I_1 B00S_1 C00C_1 98.4(2) . . ?
C00I_1 B00S_1 I001_1 113.14(17) . . ?
C00C_1 B00S_1 I001_1 115.27(17) . . ?
C00I_1 B00S_1 I002_1 110.64(17) . . ?
C00C_1 B00S_1 I002_1 107.95(17) . . ?
I001_1 B00S_1 I002_1 110.74(12) . . ?
C2_2 C1_2 C6_2 120.0 . . ?
C2_2 C1_2 C7_2 119.5 . . ?
C6_2 C1_2 C7_2 119.5 . . ?
C3_2 C2_2 C1_2 120.0 . . ?
C3_2 C2_2 H2_2 120.0 . . ?
C1_2 C2_2 H2_2 120.0 . . ?
C2_2 C3_2 C4_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C3_2 C4_2 C5_2 120.0 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C6_2 C5_2 C4_2 120.0 . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C5_2 C6_2 C1_2 120.0 . . ?
C5_2 C6_2 H6_2 120.0 . . ?
C1_2 C6_2 H6_2 120.0 . . ?
C1_2 C7_2 H7A_2 109.5 . . ?
C1_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C1_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C2_21 C1_21 C6_21 120.0 . . ?
C2_21 C1_21 C7_21 119.5 . . ?
C6_21 C1_21 C7_21 120.4 . . ?
C1_21 C2_21 C3_21 120.0 . . ?
C1_21 C2_21 H2_21 120.0 . . ?
C3_21 C2_21 H2_21 120.0 . . ?
C2_21 C3_21 C4_21 120.0 . . ?
C2_21 C3_21 H3_21 120.0 . . ?
C4_21 C3_21 H3_21 120.0 . . ?
C5_21 C4_21 C3_21 120.0 . . ?
C5_21 C4_21 H4_21 120.0 . . ?
C3_21 C4_21 H4_21 120.0 . . ?
C4_21 C5_21 C6_21 120.0 . . ?
C4_21 C5_21 H5_21 120.0 . . ?
C6_21 C5_21 H5_21 120.0 . . ?
C5_21 C6_21 C1_21 120.0 . . ?
C5_21 C6_21 H6_21 120.0 . . ?
C1_21 C6_21 H6_21 120.0 . . ?
C1_21 C7_21 H7A_21 109.5 . . ?
C1_21 C7_21 H7B_21 109.5 . . ?
H7A_21 C7_21 H7B_21 109.5 . . ?
C1_21 C7_21 H7C_21 109.5 . . ?
H7A_21 C7_21 H7C_21 109.5 . . ?
H7B_21 C7_21 H7C_21 109.5 . . ?
C2_211 C1_211 C6_211 120.0 . . ?
C2_211 C1_211 H1_211 120.0 . . ?
C6_211 C1_211 H1_211 120.0 . . ?
C1_211 C2_211 C3_211 120.0 . . ?
C1_211 C2_211 H2_211 120.0 . . ?
C3_211 C2_211 H2_211 120.0 . . ?
C4_211 C3_211 C2_211 120.0 . . ?
C4_211 C3_211 C7_211 118.8 . . ?
C2_211 C3_211 C7_211 121.2 . . ?
C3_211 C4_211 C5_211 120.0 . . ?
C3_211 C4_211 H4_211 120.0 . . ?
C5_211 C4_211 H4_211 120.0 . . ?
C6_211 C5_211 C4_211 120.0 . . ?
C6_211 C5_211 H5_211 120.0 . . ?
C4_211 C5_211 H5_211 120.0 . . ?
C5_211 C6_211 C1_211 120.0 . . ?
C5_211 C6_211 H6_211 120.0 . . ?
C1_211 C6_211 H6_211 120.0 . . ?
C3_211 C7_211 H7A_211 109.5 . . ?
C3_211 C7_211 H7B_211 109.5 . . ?
H7A_211 C7_211 H7B_211 109.5 . . ?
C3_211 C7_211 H7C_211 109.5 . . ?
H7A_211 C7_211 H7C_211 109.5 . . ?
H7B_211 C7_211 H7C_211 109.5 . . ?

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
C00C_1 N004_1 C005_1 C007_1 -176.6(2) . . . . ?
C00F_1 N004_1 C005_1 C007_1 -1.8(4) . . . . ?
C00C_1 N004_1 C005_1 C00I_1 3.2(3) . . . . ?
C00F_1 N004_1 C005_1 C00I_1 178.0(3) . . . . ?
C00I_1 C005_1 C007_1 C00J_1 -0.1(4) . . . . ?
N004_1 C005_1 C007_1 C00J_1 179.7(2) . . . . ?
C00I_1 C005_1 C007_1 C00K_1 -179.3(3) . . . . ?
N004_1 C005_1 C007_1 C00K_1 0.5(4) . . . . ?
C00G_1 C008_1 C00A_1 C00B_1 -0.4(4) . . . . ?
C00H_1 C008_1 C00A_1 C00B_1 176.2(2) . . . . ?
C00G_1 C008_1 C00A_1 N003_1 -175.4(2) . . . . ?
C00H_1 C008_1 C00A_1 N003_1 1.3(3) . . . . ?
C00C_1 N003_1 C00A_1 C008_1 -104.1(3) . . . . ?
C00E_1 N003_1 C00A_1 C008_1 75.7(3) . . . . ?
C00C_1 N003_1 C00A_1 C00B_1 80.7(3) . . . . ?
C00E_1 N003_1 C00A_1 C00B_1 -99.5(3) . . . . ?
C00P_1 C009_1 C00B_1 C00A_1 -0.9(4) . . . . ?
C00P_1 C009_1 C00B_1 C006_1 176.1(2) . . . . ?
C008_1 C00A_1 C00B_1 C009_1 1.1(4) . . . . ?
N003_1 C00A_1 C00B_1 C009_1 176.0(2) . . . . ?
C008_1 C00A_1 C00B_1 C006_1 -175.9(2) . . . . ?
N003_1 C00A_1 C00B_1 C006_1 -1.0(3) . . . . ?
C00L_1 C006_1 C00B_1 C009_1 31.7(3) . . . . ?
C00O_1 C006_1 C00B_1 C009_1 -92.4(3) . . . . ?
C00L_1 C006_1 C00B_1 C00A_1 -151.4(2) . . . . ?
C00O_1 C006_1 C00B_1 C00A_1 84.5(3) . . . . ?
C00A_1 N003_1 C00C_1 N004_1 -172.7(2) . . . . ?
C00E_1 N003_1 C00C_1 N004_1 7.5(3) . . . . ?
C00A_1 N003_1 C00C_1 B00S_1 12.4(5) . . . . ?
C00E_1 N003_1 C00C_1 B00S_1 -167.5(3) . . . . ?
C005_1 N004_1 C00C_1 N003_1 178.8(2) . . . . ?
C00F_1 N004_1 C00C_1 N003_1 2.8(3) . . . . ?
C005_1 N004_1 C00C_1 B00S_1 -4.6(3) . . . . ?
C00F_1 N004_1 C00C_1 B00S_1 179.4(2) . . . . ?
C00C_1 N003_1 C00E_1 C00F_1 -14.0(3) . . . . ?
C00A_1 N003_1 C00E_1 C00F_1 166.2(2) . . . . ?
C00C_1 N004_1 C00F_1 C00E_1 -11.1(3) . . . . ?
C005_1 N004_1 C00F_1 C00E_1 174.1(2) . . . . ?
N003_1 C00E_1 C00F_1 N004_1 14.1(2) . . . . ?
C00A_1 C008_1 C00G_1 C00P_1 -0.4(4) . . . . ?
C00H_1 C008_1 C00G_1 C00P_1 -177.2(2) . . . . ?
C00A_1 C008_1 C00H_1 C00D_1 135.2(3) . . . . ?
C00G_1 C008_1 C00H_1 C00D_1 -48.2(3) . . . . ?
C00A_1 C008_1 C00H_1 C00N_1 -101.6(3) . . . . ?
C00G_1 C008_1 C00H_1 C00N_1 75.0(3) . . . . ?
C007_1 C005_1 C00I_1 C00M_1 -0.1(4) . . . . ?
N004_1 C005_1 C00I_1 C00M_1 -180.0(2) . . . . ?
C007_1 C005_1 C00I_1 B00S_1 179.6(2) . . . . ?
N004_1 C005_1 C00I_1 B00S_1 -0.3(3) . . . . ?
C005_1 C007_1 C00J_1 C00Q_1 0.6(4) . . . . ?
C00K_1 C007_1 C00J_1 C00Q_1 179.8(3) . . . . ?
C005_1 C00I_1 C00M_1 C00Q_1 0.0(4) . . . . ?
B00S_1 C00I_1 C00M_1 C00Q_1 -179.7(3) . . . . ?
C008_1 C00G_1 C00P_1 C009_1 0.5(4) . . . . ?
C00B_1 C009_1 C00P_1 C00G_1 0.2(4) . . . . ?
C00I_1 C00M_1 C00Q_1 C00J_1 0.5(4) . . . . ?
C007_1 C00J_1 C00Q_1 C00M_1 -0.8(4) . . . . ?
C00M_1 C00I_1 B00S_1 C00C_1 177.6(3) . . . . ?
C005_1 C00I_1 B00S_1 C00C_1 -2.1(3) . . . . ?
C00M_1 C00I_1 B00S_1 I001_1 55.4(3) . . . . ?
C005_1 C00I_1 B00S_1 I001_1 -124.3(2) . . . . ?
C00M_1 C00I_1 B00S_1 I002_1 -69.6(3) . . . . ?
C005_1 C00I_1 B00S_1 I002_1 110.8(2) . . . . ?
N003_1 C00C_1 B00S_1 C00I_1 179.0(3) . . . . ?
N004_1 C00C_1 B00S_1 C00I_1 4.0(3) . . . . ?
N003_1 C00C_1 B00S_1 I001_1 -60.4(4) . . . . ?
N004_1 C00C_1 B00S_1 I001_1 124.58(19) . . . . ?
N003_1 C00C_1 B00S_1 I002_1 64.0(4) . . . . ?
N004_1 C00C_1 B00S_1 I002_1 -111.04(19) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.0 . . . . ?
C7_2 C1_2 C2_2 C3_2 168.7 . . . . ?
C1_2 C2_2 C3_2 C4_2 0.0 . . . . ?
C2_2 C3_2 C4_2 C5_2 0.0 . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0 . . . . ?
C4_2 C5_2 C6_2 C1_2 0.0 . . . . ?
C2_2 C1_2 C6_2 C5_2 0.0 . . . . ?
C7_2 C1_2 C6_2 C5_2 -168.7 . . . . ?
C6_21 C1_21 C2_21 C3_21 0.0 . . . . ?
C7_21 C1_21 C2_21 C3_21 175.9 . . . . ?
C1_21 C2_21 C3_21 C4_21 0.0 . . . . ?
C2_21 C3_21 C4_21 C5_21 0.0 . . . . ?
C3_21 C4_21 C5_21 C6_21 0.0 . . . . ?
C4_21 C5_21 C6_21 C1_21 0.0 . . . . ?
C2_21 C1_21 C6_21 C5_21 0.0 . . . . ?
C7_21 C1_21 C6_21 C5_21 -175.9 . . . . ?
C6_211 C1_211 C2_211 C3_211 0.0 . . . . ?
C1_211 C2_211 C3_211 C4_211 0.0 . . . . ?
C1_211 C2_211 C3_211 C7_211 179.8 . . . . ?
C2_211 C3_211 C4_211 C5_211 0.0 . . . . ?
C7_211 C3_211 C4_211 C5_211 -179.8 . . . . ?
C3_211 C4_211 C5_211 C6_211 0.0 . . . . ?
C4_211 C5_211 C6_211 C1_211 0.0 . . . . ?
C2_211 C1_211 C6_211 C5_211 0.0 . . . . ?


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

data_diborane_2
_database_code_depnum_ccdc_archive 'CCDC 2447648'
loop_
_audit_author_name
_audit_author_address
'Cornelius Mihm'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2025-04-29 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.5k (K.Radacki, 2005-24)'
_audit_creation_date             2024-11-14
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C44 H54 B2 Br2 N4, C7 H8'
_chemical_formula_sum            'C51 H62 B2 Br2 N4'
_chemical_formula_weight         912.48
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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


_cell_length_a                   7.85310(10)
_cell_length_b                   15.44900(10)
_cell_length_c                   37.9294(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.6920(10)
_cell_angle_gamma                90
_cell_volume                     4599.69(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    49275
_cell_measurement_theta_min      3.0730
_cell_measurement_theta_max      74.7860

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.522
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 2 0.0247
0 -1 -2 0.0076
0 1 0 0.0164
0 -1 0 0.0156
-1 0 -2 0.1485
1 0 2 0.1444
1 1 -2 0.1306
-1 -1 2 0.1623
0 0 -1 0.0123
0 0 1 0.0349
0 1 -2 0.0131
0 -1 2 0.0288

_shelx_estimated_absorpt_T_min   0.481
_shelx_estimated_absorpt_T_max   0.928
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω    -92.00 -31.00   0.50    0.25    --  -76.40 112.00  90.00  122
  2  ω     42.00  92.00   0.50    0.25    --   84.75 -95.00  90.00  100
  3  ω     32.00  92.00   0.50    0.25    --   77.02-112.00   0.00  120
  4  ω   -121.00 -86.00   0.50    0.25    --  -74.00 -58.00 154.72   70
  5  ω    -88.00 -14.00   0.50    0.25    --  -60.41 126.00  30.00  148
  6  ω   -117.00 -83.00   0.50    0.25    --  -70.00 -55.00 -14.01   68
  7  ω   -106.00 -71.00   0.50    0.25    --  -58.00 -51.00 108.20   70
  8  ω   -122.00 -87.00   0.50    0.25    --  -74.00 -52.00 -63.49   70
  9  ω     42.00  92.00   0.50    0.25    --   84.75 -95.00  30.00  100
 10  ω     42.00  92.00   0.50    0.25    --   84.75 -95.00 150.00  100
 11  ω   -122.00 -87.00   0.50    0.25    --  -74.00 -53.00  77.99   70
 12  ω   -117.00 -83.00   0.50    0.25    --  -70.00 -55.00-163.86   68
 13  ω   -103.00 -68.00   0.50    0.25    --  -54.00 -50.00  63.44   70
 14  ω   -128.00 -93.00   0.50    0.25    --  -79.50 -50.00-158.23   70
 15  ω   -129.00 -93.00   0.50    0.25    --  -79.50 -48.00-135.95   72
 16  ω   -102.00 -67.00   0.50    0.25    --  -54.00 -52.00 -73.24   70
 17  ω   -128.00 -90.00   0.50    0.25    --  -78.00 -41.00-125.14   76
 18  ω   -115.00 -80.00   0.50    0.25    --  -66.00 -49.00-100.71   70
 19  ω   -130.00 -91.00   0.50    0.25    --  -79.50 -40.00  46.61   78
 20  ω     30.00  56.00   0.50    0.25    --   18.00  60.00-150.47   52
 21  ω   -121.00 -81.00   0.50    0.25    --  -70.00 -37.00  74.56   80
 22  ω     -4.00  22.00   0.50    0.25    --  -10.00  76.00-171.23   52
 23  ω    -99.00 -64.00   0.50    0.25    --  -50.00 -47.00 -59.31   70
 24  ω    -74.00 -39.00   0.50    0.25    --  -26.00 -52.00 126.90   70
 25  ω   -120.00 -86.00   0.50    0.25    --  -74.00 -59.00   9.31   68
 26  ω    -74.00 -39.00   0.50    0.25    --  -26.00 -51.00  73.14   70
 27  ω     42.00  92.00   0.50    0.25    --   84.75 -95.00   0.00  100
 28  ω     42.00  92.00   0.50    0.25    --   84.75 -95.00 -90.00  100
 29  ω     42.00  92.00   0.50    0.25    --   84.75 -95.00-150.00  100
 30  ω     42.00  92.00   0.50    0.25    --   84.75 -95.00 -60.00  100
 31  ω     42.00  92.00   0.50    0.25    --   84.75 -95.00  60.00  100
 32  ω     42.00  92.00   0.50    0.25    --   84.75 -95.00 120.00  100
 33  ω     34.00  85.00   0.50    0.25    --   77.02 -95.00   0.00  102
 34  ω    -91.00 -56.00   0.50    0.25    --  -42.00 -47.00-147.48   70
 35  ω     34.00  85.00   0.50    0.25    --   77.02 -95.00-150.00  102
 36  ω    -78.00 -43.00   0.50    0.25    --  -30.00 -51.00   4.82   70
 37  ω   -126.00 -92.00   0.50    0.25    --  -79.50-123.00-157.56   68
 38  ω    -97.00 -32.00   0.50    0.25    --  -78.00 114.00   4.81  130
 39  ω     32.00  92.00   0.50    0.25    --   77.02-112.00-180.00  120
 40  ω     42.00  92.00   0.50    0.25    --   84.75 -95.00 -30.00  100
 41  ω    -79.00 -44.00   0.50    0.25    --  -30.00 -48.00 -31.22   70
 42  ω     16.00  66.00   0.50    0.25    --   58.86 -95.00 -90.00  100
 43  ω     16.00  66.00   0.50    0.25    --   58.86 -95.00  60.00  100
 44  ω   -116.00 -79.00   0.50    0.25    --  -66.00 -45.00 154.94   74
 45  ω   -126.00 -93.00   0.50    0.25    --  -79.50-121.00 145.05   66
 46  ω   -126.00 -92.00   0.50    0.25    --  -79.50-122.00  51.83   68
 47  ω   -126.00 -92.00   0.50    0.25    --  -79.50-122.00  -1.86   68
 48  ω     30.00  56.00   0.50    0.25    --   18.00  60.00 -58.58   52
 49  ω     59.00  94.00   0.50    0.25    --   46.00  52.00-149.29   70
 50  ω   -125.00 -85.00   0.50    0.25    --  -74.00 -37.00  26.89   80
 51  ω     42.00  92.00   0.50    0.25    --   84.75 -95.00-180.00  100
 52  ω    -92.00 -31.00   0.50    0.25    --  -76.40 112.00-120.00  122
 53  ω   -126.00 -93.00   0.50    0.25    --  -79.50-121.00-118.47   66
 54  ω     42.00  92.00   0.50    0.25    --   84.75 -95.00-120.00  100
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.1185618000
_diffrn_orient_matrix_UB_12      -0.0449457000
_diffrn_orient_matrix_UB_13      0.0274092000
_diffrn_orient_matrix_UB_21      0.1526141000
_diffrn_orient_matrix_UB_22      0.0152420000
_diffrn_orient_matrix_UB_23      -0.0238347000
_diffrn_orient_matrix_UB_31      0.0341349000
_diffrn_orient_matrix_UB_32      0.0877132000
_diffrn_orient_matrix_UB_33      0.0182095000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            86061
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         3.089
_diffrn_reflns_theta_max         75.214
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9333
_reflns_number_gt                8419
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       
;
 CrysAlisPro system (CCD 43.128a 64-bit (release 20-06-2024))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
 Two reflektions (h,k,l = 3, 5, 7; -4, 4, 13) were removed from refinement as 
 outliers.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0276P)²+11.8243P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9333
_refine_ls_number_parameters     508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.074
_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1_1 B 0.5813(4) 0.2549(2) 0.34441(8) 0.0159(6) Uani 1 1 d . . . . .
Br4_1 Br 0.32527(4) 0.37343(2) 0.38898(2) 0.01826(8) Uani 1 1 d . . . . .
C5_1 C 0.6381(4) 0.41833(17) 0.34496(7) 0.0153(5) Uani 1 1 d . . . . .
N6_1 N 0.7114(3) 0.47356(15) 0.36799(6) 0.0157(5) Uani 1 1 d . . . . .
C7_1 C 0.8725(4) 0.50872(19) 0.35476(8) 0.0206(6) Uani 1 1 d . . . . .
H7A_1 H 0.962663 0.510055 0.373566 0.025 Uiso 1 1 calc R U . . .
H7B_1 H 0.856544 0.567721 0.345038 0.025 Uiso 1 1 calc R U . . .
C8_1 C 0.9148(4) 0.44411(19) 0.32597(8) 0.0199(6) Uani 1 1 d . . . . .
H8A_1 H 0.964434 0.473103 0.305390 0.024 Uiso 1 1 calc R U . . .
H8B_1 H 0.993802 0.398649 0.334867 0.024 Uiso 1 1 calc R U . . .
N9_1 N 0.7435(3) 0.40842(15) 0.31723(6) 0.0152(5) Uani 1 1 d . . . . .
C10_1 C 0.7289(3) 0.33642(18) 0.29349(7) 0.0158(5) Uani 1 1 d . . . . .
C11_1 C 0.7663(4) 0.34992(19) 0.25816(8) 0.0193(6) Uani 1 1 d . . . . .
C12_1 C 0.7603(4) 0.2783(2) 0.23565(8) 0.0219(6) Uani 1 1 d . . . . .
H12_1 H 0.787616 0.285142 0.211579 0.026 Uiso 1 1 calc R U . . .
C13_1 C 0.7151(4) 0.19748(19) 0.24800(8) 0.0210(6) Uani 1 1 d . . . . .
H13_1 H 0.716125 0.148855 0.232676 0.025 Uiso 1 1 calc R U . . .
C14_1 C 0.6681(4) 0.18736(18) 0.28282(8) 0.0178(6) Uani 1 1 d . . . . .
H14_1 H 0.633163 0.131917 0.290670 0.021 Uiso 1 1 calc R U . . .
C15_1 C 0.6710(3) 0.25642(17) 0.30657(7) 0.0145(5) Uani 1 1 d . . . . .
C16_1 C 0.7969(4) 0.4392(2) 0.24339(8) 0.0231(6) Uani 1 1 d . . . . .
H16A_1 H 0.774492 0.438705 0.217839 0.035 Uiso 1 1 calc R U . . .
H16B_1 H 0.915547 0.456127 0.248327 0.035 Uiso 1 1 calc R U . . .
H16C_1 H 0.720677 0.480748 0.254428 0.035 Uiso 1 1 calc R U . . .
C17_1 C 0.4190(4) 0.19455(17) 0.34450(7) 0.0150(5) Uani 1 1 d . . . . .
N18_1 N 0.3605(3) 0.13750(15) 0.36787(6) 0.0158(5) Uani 1 1 d . . . . .
C19_1 C 0.1906(4) 0.10422(19) 0.35701(8) 0.0199(6) Uani 1 1 d . . . . .
H19A_1 H 0.112749 0.103257 0.377064 0.024 Uiso 1 1 calc R U . . .
H19B_1 H 0.198139 0.045321 0.346891 0.024 Uiso 1 1 calc R U . . .
C20_1 C 0.1331(4) 0.1697(2) 0.32930(8) 0.0205(6) Uani 1 1 d . . . . .
H20A_1 H 0.072975 0.141357 0.309110 0.025 Uiso 1 1 calc R U . . .
H20B_1 H 0.058144 0.214340 0.339343 0.025 Uiso 1 1 calc R U . . .
N21_1 N 0.2978(3) 0.20713(15) 0.31882(6) 0.0150(5) Uani 1 1 d . . . . .
C22_1 C 0.2954(3) 0.28264(18) 0.29647(7) 0.0155(5) Uani 1 1 d . . . . .
C23_1 C 0.2290(4) 0.27457(19) 0.26198(8) 0.0190(6) Uani 1 1 d . . . . .
C24_1 C 0.2156(4) 0.3495(2) 0.24174(8) 0.0225(6) Uani 1 1 d . . . . .
H24_1 H 0.166982 0.346509 0.218534 0.027 Uiso 1 1 calc R U . . .
C25_1 C 0.2719(4) 0.42855(19) 0.25487(8) 0.0227(6) Uani 1 1 d . . . . .
H25_1 H 0.258835 0.479500 0.241029 0.027 Uiso 1 1 calc R U . . .
C26_1 C 0.3478(4) 0.43284(19) 0.28841(8) 0.0186(6) Uani 1 1 d . . . . .
H26_1 H 0.390228 0.486858 0.296797 0.022 Uiso 1 1 calc R U . . .
C27_1 C 0.3634(3) 0.36032(18) 0.31011(7) 0.0150(5) Uani 1 1 d . . . . .
C28_1 C 0.1845(4) 0.1878(2) 0.24586(8) 0.0243(7) Uani 1 1 d . . . . .
H28A_1 H 0.191341 0.191482 0.220144 0.036 Uiso 1 1 calc R U . . .
H28B_1 H 0.068430 0.171767 0.252083 0.036 Uiso 1 1 calc R U . . .
H28C_1 H 0.264686 0.143993 0.254880 0.036 Uiso 1 1 calc R U . . .
Br3_1 Br 0.75730(4) 0.23497(2) 0.38511(2) 0.01710(8) Uani 1 1 d . . . . .
B2_1 B 0.4764(4) 0.3572(2) 0.34625(8) 0.0158(6) Uani 1 1 d . . . . .
C1_2 C 0.6392(4) 0.51637(18) 0.39783(8) 0.0185(6) Uani 1 1 d . . . . .
C2_2 C 0.5142(4) 0.58001(18) 0.39230(8) 0.0198(6) Uani 1 1 d . . . . .
C3_2 C 0.4521(4) 0.6220(2) 0.42180(9) 0.0261(7) Uani 1 1 d . . . . .
H3_2 H 0.364790 0.664169 0.418789 0.031 Uiso 1 1 calc R U . . .
C4_2 C 0.5152(4) 0.6035(2) 0.45535(9) 0.0304(7) Uani 1 1 d . . . . .
H4_2 H 0.469978 0.632152 0.475158 0.037 Uiso 1 1 calc R U . . .
C5_2 C 0.6448(4) 0.5430(2) 0.46013(8) 0.0276(7) Uani 1 1 d . . . . .
H5_2 H 0.689268 0.531542 0.483222 0.033 Uiso 1 1 calc R U . . .
C6_2 C 0.7105(4) 0.4987(2) 0.43147(8) 0.0211(6) Uani 1 1 d . . . . .
C7_2 C 0.4504(4) 0.60693(18) 0.35559(8) 0.0200(6) Uani 1 1 d . . . . .
H7_2 H 0.505333 0.568550 0.337988 0.024 Uiso 1 1 calc R U . . .
C8_2 C 0.5035(4) 0.7005(2) 0.34815(10) 0.0301(7) Uani 1 1 d . . . . .
H8A_2 H 0.470010 0.715753 0.323847 0.045 Uiso 1 1 calc R U . . .
H8B_2 H 0.627257 0.706009 0.351368 0.045 Uiso 1 1 calc R U . . .
H8C_2 H 0.447009 0.739502 0.364498 0.045 Uiso 1 1 calc R U . . .
C9_2 C 0.2578(4) 0.5968(2) 0.35116(9) 0.0271(7) Uani 1 1 d . . . . .
H9A_2 H 0.201442 0.633223 0.368454 0.041 Uiso 1 1 calc R U . . .
H9B_2 H 0.226654 0.536116 0.354876 0.041 Uiso 1 1 calc R U . . .
H9C_2 H 0.221538 0.614513 0.327288 0.041 Uiso 1 1 calc R U . . .
C10_2 C 0.8583(4) 0.4365(2) 0.43766(8) 0.0227(6) Uani 1 1 d . . . . .
H10_2 H 0.879244 0.406446 0.414835 0.027 Uiso 1 1 calc R U . . .
C11_2 C 0.8195(4) 0.3672(2) 0.46504(9) 0.0287(7) Uani 1 1 d . . . . .
H11A_2 H 0.716536 0.335449 0.457589 0.043 Uiso 1 1 calc R U . . .
H11B_2 H 0.801572 0.394733 0.487898 0.043 Uiso 1 1 calc R U . . .
H11C_2 H 0.915632 0.326849 0.467183 0.043 Uiso 1 1 calc R U . . .
C12_2 C 1.0213(4) 0.4874(2) 0.44825(8) 0.0286(7) Uani 1 1 d . . . . .
H12A_2 H 1.115952 0.446860 0.452228 0.043 Uiso 1 1 calc R U . . .
H12B_2 H 1.002213 0.519996 0.469938 0.043 Uiso 1 1 calc R U . . .
H12C_2 H 1.049226 0.527610 0.429287 0.043 Uiso 1 1 calc R U . . .
C1_3 C 0.4548(3) 0.09147(18) 0.39523(7) 0.0160(5) Uani 1 1 d . . . . .
C2_3 C 0.4118(4) 0.10667(19) 0.43036(8) 0.0210(6) Uani 1 1 d . . . . .
C3_3 C 0.5012(4) 0.0603(2) 0.45647(8) 0.0252(7) Uani 1 1 d . . . . .
H3_3 H 0.476298 0.069587 0.480536 0.030 Uiso 1 1 calc R U . . .
C4_3 C 0.6259(4) 0.0007(2) 0.44792(8) 0.0273(7) Uani 1 1 d . . . . .
H4_3 H 0.688206 -0.028706 0.466121 0.033 Uiso 1 1 calc R U . . .
C5_3 C 0.6597(4) -0.0158(2) 0.41299(8) 0.0243(6) Uani 1 1 d . . . . .
H5_3 H 0.742930 -0.057854 0.407380 0.029 Uiso 1 1 calc R U . . .
C6_3 C 0.5735(4) 0.02830(18) 0.38599(7) 0.0166(6) Uani 1 1 d . . . . .
C7_3 C 0.2724(4) 0.1692(2) 0.44077(8) 0.0234(6) Uani 1 1 d . . . . .
H7_3 H 0.234271 0.201773 0.419155 0.028 Uiso 1 1 calc R U . . .
C8_3 C 0.3353(5) 0.2350(2) 0.46818(9) 0.0313(7) Uani 1 1 d . . . . .
H8A_3 H 0.434912 0.265432 0.459387 0.047 Uiso 1 1 calc R U . . .
H8B_3 H 0.366741 0.204932 0.490178 0.047 Uiso 1 1 calc R U . . .
H8C_3 H 0.244545 0.276814 0.472595 0.047 Uiso 1 1 calc R U . . .
C9_3 C 0.1181(4) 0.1190(2) 0.45430(9) 0.0317(8) Uani 1 1 d . . . . .
H9A_3 H 0.024102 0.159356 0.458149 0.048 Uiso 1 1 calc R U . . .
H9B_3 H 0.149794 0.090250 0.476560 0.048 Uiso 1 1 calc R U . . .
H9C_3 H 0.082126 0.075562 0.436798 0.048 Uiso 1 1 calc R U . . .
C10_3 C 0.6094(4) 0.00582(18) 0.34799(8) 0.0186(6) Uani 1 1 d . . . . .
H10_3 H 0.543124 0.046553 0.332369 0.022 Uiso 1 1 calc R U . . .
C11_3 C 0.7982(4) 0.01666(19) 0.34041(8) 0.0213(6) Uani 1 1 d . . . . .
H11A_3 H 0.816853 0.004088 0.315499 0.032 Uiso 1 1 calc R U . . .
H11B_3 H 0.865533 -0.023428 0.355206 0.032 Uiso 1 1 calc R U . . .
H11C_3 H 0.833293 0.076257 0.345676 0.032 Uiso 1 1 calc R U . . .
C12_3 C 0.5487(4) -0.0867(2) 0.33968(9) 0.0257(7) Uani 1 1 d . . . . .
H12A_3 H 0.560638 -0.098317 0.314475 0.039 Uiso 1 1 calc R U . . .
H12B_3 H 0.428945 -0.092638 0.345795 0.039 Uiso 1 1 calc R U . . .
H12C_3 H 0.617948 -0.128025 0.353466 0.039 Uiso 1 1 calc R U . . .
C1_4 C 0.8620(5) 0.1769(2) 0.56040(10) 0.0350(8) Uiso 1 1 d . . . . .
C2_4 C 0.9962(5) 0.2357(3) 0.56023(11) 0.0389(9) Uiso 1 1 d . . . . .
H2_4 H 1.027640 0.261303 0.538593 0.047 Uiso 1 1 calc R U . . .
C3_4 C 1.0849(5) 0.2577(2) 0.59122(10) 0.0369(8) Uiso 1 1 d . . . . .
H3_4 H 1.176327 0.297975 0.590714 0.044 Uiso 1 1 calc R U . . .
C4_4 C 1.0395(5) 0.2207(2) 0.62276(10) 0.0342(8) Uiso 1 1 d . . . . .
H4_4 H 1.099820 0.235303 0.644018 0.041 Uiso 1 1 calc R U . . .
C5_4 C 0.9057(4) 0.1624(2) 0.62329(10) 0.0325(8) Uiso 1 1 d . . . . .
H5_4 H 0.873516 0.137418 0.644996 0.039 Uiso 1 1 calc R U . . .
C6_4 C 0.8190(5) 0.1403(2) 0.59237(9) 0.0312(7) Uiso 1 1 d . . . . .
H6_4 H 0.728651 0.099501 0.592987 0.037 Uiso 1 1 calc R U . . .
C7_4 C 0.7632(6) 0.1544(3) 0.52706(12) 0.0502(10) Uiso 1 1 d . . . . .
H7A_4 H 0.773900 0.201388 0.509927 0.075 Uiso 1 1 calc R U . . .
H7B_4 H 0.642886 0.146198 0.532357 0.075 Uiso 1 1 calc R U . . .
H7C_4 H 0.808542 0.100775 0.517166 0.075 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 C17_1 1.580(4) . ?
B1_1 C15_1 1.617(4) . ?
B1_1 B2_1 1.784(4) . ?
B1_1 Br3_1 2.064(3) . ?
Br4_1 B2_1 2.052(3) . ?
C5_1 N6_1 1.339(4) . ?
C5_1 N9_1 1.366(4) . ?
C5_1 B2_1 1.585(4) . ?
N6_1 C1_2 1.441(4) . ?
N6_1 C7_1 1.479(4) . ?
C7_1 C8_1 1.523(4) . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7B_1 0.9900 . ?
C8_1 N9_1 1.482(3) . ?
C8_1 H8A_1 0.9900 . ?
C8_1 H8B_1 0.9900 . ?
N9_1 C10_1 1.433(4) . ?
C10_1 C11_1 1.396(4) . ?
C10_1 C15_1 1.412(4) . ?
C11_1 C12_1 1.398(4) . ?
C11_1 C16_1 1.511(4) . ?
C12_1 C13_1 1.383(4) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.391(4) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.396(4) . ?
C14_1 H14_1 0.9500 . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C17_1 N18_1 1.341(4) . ?
C17_1 N21_1 1.356(4) . ?
N18_1 C1_3 1.444(3) . ?
N18_1 C19_1 1.477(4) . ?
C19_1 C20_1 1.518(4) . ?
C19_1 H19A_1 0.9900 . ?
C19_1 H19B_1 0.9900 . ?
C20_1 N21_1 1.481(3) . ?
C20_1 H20A_1 0.9900 . ?
C20_1 H20B_1 0.9900 . ?
N21_1 C22_1 1.442(3) . ?
C22_1 C23_1 1.400(4) . ?
C22_1 C27_1 1.406(4) . ?
C23_1 C24_1 1.392(4) . ?
C23_1 C28_1 1.509(4) . ?
C24_1 C25_1 1.386(4) . ?
C24_1 H24_1 0.9500 . ?
C25_1 C26_1 1.390(4) . ?
C25_1 H25_1 0.9500 . ?
C26_1 C27_1 1.393(4) . ?
C26_1 H26_1 0.9500 . ?
C27_1 B2_1 1.611(4) . ?
C28_1 H28A_1 0.9800 . ?
C28_1 H28B_1 0.9800 . ?
C28_1 H28C_1 0.9800 . ?
C1_2 C2_2 1.401(4) . ?
C1_2 C6_2 1.405(4) . ?
C2_2 C3_2 1.394(4) . ?
C2_2 C7_2 1.524(4) . ?
C3_2 C4_2 1.382(5) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.390(5) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.396(4) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C10_2 1.520(4) . ?
C7_2 C9_2 1.525(4) . ?
C7_2 C8_2 1.533(4) . ?
C7_2 H7_2 1.0000 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 C11_2 1.529(4) . ?
C10_2 C12_2 1.546(4) . ?
C10_2 H10_2 1.0000 . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C1_3 C6_3 1.402(4) . ?
C1_3 C2_3 1.404(4) . ?
C2_3 C3_3 1.395(4) . ?
C2_3 C7_3 1.521(4) . ?
C3_3 C4_3 1.389(5) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.383(4) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.389(4) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C10_3 1.517(4) . ?
C7_3 C8_3 1.525(5) . ?
C7_3 C9_3 1.539(4) . ?
C7_3 H7_3 1.0000 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 C11_3 1.528(4) . ?
C10_3 C12_3 1.536(4) . ?
C10_3 H10_3 1.0000 . ?
C11_3 H11A_3 0.9800 . ?
C11_3 H11B_3 0.9800 . ?
C11_3 H11C_3 0.9800 . ?
C12_3 H12A_3 0.9800 . ?
C12_3 H12B_3 0.9800 . ?
C12_3 H12C_3 0.9800 . ?
C1_4 C6_4 1.388(5) . ?
C1_4 C2_4 1.392(5) . ?
C1_4 C7_4 1.505(6) . ?
C2_4 C3_4 1.391(5) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.382(5) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.385(5) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.382(5) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17_1 B1_1 C15_1 112.5(2) . . ?
C17_1 B1_1 B2_1 98.6(2) . . ?
C15_1 B1_1 B2_1 103.6(2) . . ?
C17_1 B1_1 Br3_1 115.63(19) . . ?
C15_1 B1_1 Br3_1 111.5(2) . . ?
B2_1 B1_1 Br3_1 113.76(19) . . ?
N6_1 C5_1 N9_1 108.4(2) . . ?
N6_1 C5_1 B2_1 133.6(3) . . ?
N9_1 C5_1 B2_1 117.5(2) . . ?
C5_1 N6_1 C1_2 129.3(2) . . ?
C5_1 N6_1 C7_1 111.6(2) . . ?
C1_2 N6_1 C7_1 117.3(2) . . ?
N6_1 C7_1 C8_1 102.1(2) . . ?
N6_1 C7_1 H7A_1 111.4 . . ?
C8_1 C7_1 H7A_1 111.4 . . ?
N6_1 C7_1 H7B_1 111.4 . . ?
C8_1 C7_1 H7B_1 111.4 . . ?
H7A_1 C7_1 H7B_1 109.2 . . ?
N9_1 C8_1 C7_1 100.9(2) . . ?
N9_1 C8_1 H8A_1 111.6 . . ?
C7_1 C8_1 H8A_1 111.6 . . ?
N9_1 C8_1 H8B_1 111.6 . . ?
C7_1 C8_1 H8B_1 111.6 . . ?
H8A_1 C8_1 H8B_1 109.4 . . ?
C5_1 N9_1 C10_1 122.1(2) . . ?
C5_1 N9_1 C8_1 110.6(2) . . ?
C10_1 N9_1 C8_1 119.0(2) . . ?
C11_1 C10_1 C15_1 123.2(3) . . ?
C11_1 C10_1 N9_1 118.2(2) . . ?
C15_1 C10_1 N9_1 118.6(2) . . ?
C10_1 C11_1 C12_1 117.6(3) . . ?
C10_1 C11_1 C16_1 122.2(3) . . ?
C12_1 C11_1 C16_1 120.0(3) . . ?
C13_1 C12_1 C11_1 120.8(3) . . ?
C13_1 C12_1 H12_1 119.6 . . ?
C11_1 C12_1 H12_1 119.6 . . ?
C12_1 C13_1 C14_1 120.1(3) . . ?
C12_1 C13_1 H13_1 120.0 . . ?
C14_1 C13_1 H13_1 120.0 . . ?
C13_1 C14_1 C15_1 121.8(3) . . ?
C13_1 C14_1 H14_1 119.1 . . ?
C15_1 C14_1 H14_1 119.1 . . ?
C14_1 C15_1 C10_1 116.2(3) . . ?
C14_1 C15_1 B1_1 124.2(2) . . ?
C10_1 C15_1 B1_1 118.5(2) . . ?
C11_1 C16_1 H16A_1 109.5 . . ?
C11_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
C11_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
N18_1 C17_1 N21_1 108.8(2) . . ?
N18_1 C17_1 B1_1 133.0(3) . . ?
N21_1 C17_1 B1_1 117.6(2) . . ?
C17_1 N18_1 C1_3 128.4(2) . . ?
C17_1 N18_1 C19_1 111.6(2) . . ?
C1_3 N18_1 C19_1 117.9(2) . . ?
N18_1 C19_1 C20_1 102.0(2) . . ?
N18_1 C19_1 H19A_1 111.4 . . ?
C20_1 C19_1 H19A_1 111.4 . . ?
N18_1 C19_1 H19B_1 111.4 . . ?
C20_1 C19_1 H19B_1 111.4 . . ?
H19A_1 C19_1 H19B_1 109.2 . . ?
N21_1 C20_1 C19_1 101.6(2) . . ?
N21_1 C20_1 H20A_1 111.4 . . ?
C19_1 C20_1 H20A_1 111.4 . . ?
N21_1 C20_1 H20B_1 111.4 . . ?
C19_1 C20_1 H20B_1 111.4 . . ?
H20A_1 C20_1 H20B_1 109.3 . . ?
C17_1 N21_1 C22_1 122.3(2) . . ?
C17_1 N21_1 C20_1 110.6(2) . . ?
C22_1 N21_1 C20_1 118.5(2) . . ?
C23_1 C22_1 C27_1 123.2(3) . . ?
C23_1 C22_1 N21_1 118.4(2) . . ?
C27_1 C22_1 N21_1 118.4(2) . . ?
C24_1 C23_1 C22_1 117.5(3) . . ?
C24_1 C23_1 C28_1 120.2(3) . . ?
C22_1 C23_1 C28_1 122.2(3) . . ?
C25_1 C24_1 C23_1 121.1(3) . . ?
C25_1 C24_1 H24_1 119.5 . . ?
C23_1 C24_1 H24_1 119.5 . . ?
C24_1 C25_1 C26_1 119.6(3) . . ?
C24_1 C25_1 H25_1 120.2 . . ?
C26_1 C25_1 H25_1 120.2 . . ?
C25_1 C26_1 C27_1 122.0(3) . . ?
C25_1 C26_1 H26_1 119.0 . . ?
C27_1 C26_1 H26_1 119.0 . . ?
C26_1 C27_1 C22_1 116.3(3) . . ?
C26_1 C27_1 B2_1 124.3(3) . . ?
C22_1 C27_1 B2_1 118.8(2) . . ?
C23_1 C28_1 H28A_1 109.5 . . ?
C23_1 C28_1 H28B_1 109.5 . . ?
H28A_1 C28_1 H28B_1 109.5 . . ?
C23_1 C28_1 H28C_1 109.5 . . ?
H28A_1 C28_1 H28C_1 109.5 . . ?
H28B_1 C28_1 H28C_1 109.5 . . ?
C5_1 B2_1 C27_1 112.2(2) . . ?
C5_1 B2_1 B1_1 98.9(2) . . ?
C27_1 B2_1 B1_1 103.7(2) . . ?
C5_1 B2_1 Br4_1 115.7(2) . . ?
C27_1 B2_1 Br4_1 110.56(19) . . ?
B1_1 B2_1 Br4_1 114.70(19) . . ?
C2_2 C1_2 C6_2 122.1(3) . . ?
C2_2 C1_2 N6_1 119.6(3) . . ?
C6_2 C1_2 N6_1 118.0(3) . . ?
C3_2 C2_2 C1_2 117.8(3) . . ?
C3_2 C2_2 C7_2 119.5(3) . . ?
C1_2 C2_2 C7_2 122.6(3) . . ?
C4_2 C3_2 C2_2 121.2(3) . . ?
C4_2 C3_2 H3_2 119.4 . . ?
C2_2 C3_2 H3_2 119.4 . . ?
C3_2 C4_2 C5_2 120.0(3) . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C4_2 C5_2 C6_2 120.9(3) . . ?
C4_2 C5_2 H5_2 119.5 . . ?
C6_2 C5_2 H5_2 119.5 . . ?
C5_2 C6_2 C1_2 117.8(3) . . ?
C5_2 C6_2 C10_2 119.2(3) . . ?
C1_2 C6_2 C10_2 123.0(3) . . ?
C9_2 C7_2 C2_2 111.8(3) . . ?
C9_2 C7_2 C8_2 110.5(3) . . ?
C2_2 C7_2 C8_2 110.0(3) . . ?
C9_2 C7_2 H7_2 108.1 . . ?
C2_2 C7_2 H7_2 108.1 . . ?
C8_2 C7_2 H7_2 108.1 . . ?
C7_2 C8_2 H8A_2 109.5 . . ?
C7_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C7_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C7_2 C9_2 H9A_2 109.5 . . ?
C7_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C7_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C6_2 C10_2 C11_2 112.4(3) . . ?
C6_2 C10_2 C12_2 109.9(3) . . ?
C11_2 C10_2 C12_2 111.1(3) . . ?
C6_2 C10_2 H10_2 107.7 . . ?
C11_2 C10_2 H10_2 107.7 . . ?
C12_2 C10_2 H10_2 107.7 . . ?
C10_2 C11_2 H11A_2 109.5 . . ?
C10_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
C10_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
C10_2 C12_2 H12A_2 109.5 . . ?
C10_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C10_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C6_3 C1_3 C2_3 122.3(3) . . ?
C6_3 C1_3 N18_1 119.6(2) . . ?
C2_3 C1_3 N18_1 117.9(3) . . ?
C3_3 C2_3 C1_3 117.3(3) . . ?
C3_3 C2_3 C7_3 119.5(3) . . ?
C1_3 C2_3 C7_3 123.2(3) . . ?
C4_3 C3_3 C2_3 121.2(3) . . ?
C4_3 C3_3 H3_3 119.4 . . ?
C2_3 C3_3 H3_3 119.4 . . ?
C5_3 C4_3 C3_3 120.2(3) . . ?
C5_3 C4_3 H4_3 119.9 . . ?
C3_3 C4_3 H4_3 119.9 . . ?
C4_3 C5_3 C6_3 120.8(3) . . ?
C4_3 C5_3 H5_3 119.6 . . ?
C6_3 C5_3 H5_3 119.6 . . ?
C5_3 C6_3 C1_3 118.1(3) . . ?
C5_3 C6_3 C10_3 119.2(3) . . ?
C1_3 C6_3 C10_3 122.7(3) . . ?
C2_3 C7_3 C8_3 112.3(3) . . ?
C2_3 C7_3 C9_3 110.3(3) . . ?
C8_3 C7_3 C9_3 110.5(3) . . ?
C2_3 C7_3 H7_3 107.9 . . ?
C8_3 C7_3 H7_3 107.9 . . ?
C9_3 C7_3 H7_3 107.9 . . ?
C7_3 C8_3 H8A_3 109.5 . . ?
C7_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C7_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C7_3 C9_3 H9A_3 109.5 . . ?
C7_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C7_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C6_3 C10_3 C11_3 111.2(2) . . ?
C6_3 C10_3 C12_3 110.0(2) . . ?
C11_3 C10_3 C12_3 111.1(2) . . ?
C6_3 C10_3 H10_3 108.1 . . ?
C11_3 C10_3 H10_3 108.1 . . ?
C12_3 C10_3 H10_3 108.1 . . ?
C10_3 C11_3 H11A_3 109.5 . . ?
C10_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11B_3 109.5 . . ?
C10_3 C11_3 H11C_3 109.5 . . ?
H11A_3 C11_3 H11C_3 109.5 . . ?
H11B_3 C11_3 H11C_3 109.5 . . ?
C10_3 C12_3 H12A_3 109.5 . . ?
C10_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12B_3 109.5 . . ?
C10_3 C12_3 H12C_3 109.5 . . ?
H12A_3 C12_3 H12C_3 109.5 . . ?
H12B_3 C12_3 H12C_3 109.5 . . ?
C6_4 C1_4 C2_4 118.3(3) . . ?
C6_4 C1_4 C7_4 120.5(4) . . ?
C2_4 C1_4 C7_4 121.2(4) . . ?
C3_4 C2_4 C1_4 121.1(4) . . ?
C3_4 C2_4 H2_4 119.5 . . ?
C1_4 C2_4 H2_4 119.5 . . ?
C4_4 C3_4 C2_4 119.6(4) . . ?
C4_4 C3_4 H3_4 120.2 . . ?
C2_4 C3_4 H3_4 120.2 . . ?
C3_4 C4_4 C5_4 119.8(4) . . ?
C3_4 C4_4 H4_4 120.1 . . ?
C5_4 C4_4 H4_4 120.1 . . ?
C6_4 C5_4 C4_4 120.2(3) . . ?
C6_4 C5_4 H5_4 119.9 . . ?
C4_4 C5_4 H5_4 119.9 . . ?
C5_4 C6_4 C1_4 121.0(3) . . ?
C5_4 C6_4 H6_4 119.5 . . ?
C1_4 C6_4 H6_4 119.5 . . ?
C1_4 C7_4 H7A_4 109.5 . . ?
C1_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C1_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?

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
N9_1 C5_1 N6_1 C1_2 167.7(3) . . . . ?
B2_1 C5_1 N6_1 C1_2 -21.6(5) . . . . ?
N9_1 C5_1 N6_1 C7_1 3.7(3) . . . . ?
B2_1 C5_1 N6_1 C7_1 174.3(3) . . . . ?
C5_1 N6_1 C7_1 C8_1 -18.1(3) . . . . ?
C1_2 N6_1 C7_1 C8_1 175.7(2) . . . . ?
N6_1 C7_1 C8_1 N9_1 23.5(3) . . . . ?
N6_1 C5_1 N9_1 C10_1 161.3(2) . . . . ?
B2_1 C5_1 N9_1 C10_1 -11.0(4) . . . . ?
N6_1 C5_1 N9_1 C8_1 13.4(3) . . . . ?
B2_1 C5_1 N9_1 C8_1 -159.0(2) . . . . ?
C7_1 C8_1 N9_1 C5_1 -23.7(3) . . . . ?
C7_1 C8_1 N9_1 C10_1 -172.7(2) . . . . ?
C5_1 N9_1 C10_1 C11_1 146.3(3) . . . . ?
C8_1 N9_1 C10_1 C11_1 -68.3(3) . . . . ?
C5_1 N9_1 C10_1 C15_1 -31.2(4) . . . . ?
C8_1 N9_1 C10_1 C15_1 114.2(3) . . . . ?
C15_1 C10_1 C11_1 C12_1 -5.9(4) . . . . ?
N9_1 C10_1 C11_1 C12_1 176.7(3) . . . . ?
C15_1 C10_1 C11_1 C16_1 168.6(3) . . . . ?
N9_1 C10_1 C11_1 C16_1 -8.7(4) . . . . ?
C10_1 C11_1 C12_1 C13_1 1.4(4) . . . . ?
C16_1 C11_1 C12_1 C13_1 -173.3(3) . . . . ?
C11_1 C12_1 C13_1 C14_1 2.6(5) . . . . ?
C12_1 C13_1 C14_1 C15_1 -2.4(5) . . . . ?
C13_1 C14_1 C15_1 C10_1 -1.8(4) . . . . ?
C13_1 C14_1 C15_1 B1_1 166.3(3) . . . . ?
C11_1 C10_1 C15_1 C14_1 6.1(4) . . . . ?
N9_1 C10_1 C15_1 C14_1 -176.6(2) . . . . ?
C11_1 C10_1 C15_1 B1_1 -162.7(3) . . . . ?
N9_1 C10_1 C15_1 B1_1 14.6(4) . . . . ?
C17_1 B1_1 C15_1 C14_1 -29.8(4) . . . . ?
B2_1 B1_1 C15_1 C14_1 -135.3(3) . . . . ?
Br3_1 B1_1 C15_1 C14_1 102.0(3) . . . . ?
C17_1 B1_1 C15_1 C10_1 138.0(3) . . . . ?
B2_1 B1_1 C15_1 C10_1 32.5(3) . . . . ?
Br3_1 B1_1 C15_1 C10_1 -90.2(3) . . . . ?
C15_1 B1_1 C17_1 N18_1 137.9(3) . . . . ?
B2_1 B1_1 C17_1 N18_1 -113.4(3) . . . . ?
Br3_1 B1_1 C17_1 N18_1 8.2(4) . . . . ?
C15_1 B1_1 C17_1 N21_1 -52.2(3) . . . . ?
B2_1 B1_1 C17_1 N21_1 56.5(3) . . . . ?
Br3_1 B1_1 C17_1 N21_1 178.1(2) . . . . ?
N21_1 C17_1 N18_1 C1_3 166.3(3) . . . . ?
B1_1 C17_1 N18_1 C1_3 -23.2(5) . . . . ?
N21_1 C17_1 N18_1 C19_1 3.2(3) . . . . ?
B1_1 C17_1 N18_1 C19_1 173.7(3) . . . . ?
C17_1 N18_1 C19_1 C20_1 -16.4(3) . . . . ?
C1_3 N18_1 C19_1 C20_1 178.6(2) . . . . ?
N18_1 C19_1 C20_1 N21_1 21.4(3) . . . . ?
N18_1 C17_1 N21_1 C22_1 159.6(2) . . . . ?
B1_1 C17_1 N21_1 C22_1 -12.6(4) . . . . ?
N18_1 C17_1 N21_1 C20_1 12.3(3) . . . . ?
B1_1 C17_1 N21_1 C20_1 -159.9(2) . . . . ?
C19_1 C20_1 N21_1 C17_1 -21.7(3) . . . . ?
C19_1 C20_1 N21_1 C22_1 -170.3(2) . . . . ?
C17_1 N21_1 C22_1 C23_1 149.3(3) . . . . ?
C20_1 N21_1 C22_1 C23_1 -65.9(3) . . . . ?
C17_1 N21_1 C22_1 C27_1 -29.4(4) . . . . ?
C20_1 N21_1 C22_1 C27_1 115.4(3) . . . . ?
C27_1 C22_1 C23_1 C24_1 -6.4(4) . . . . ?
N21_1 C22_1 C23_1 C24_1 175.1(3) . . . . ?
C27_1 C22_1 C23_1 C28_1 169.3(3) . . . . ?
N21_1 C22_1 C23_1 C28_1 -9.2(4) . . . . ?
C22_1 C23_1 C24_1 C25_1 2.4(5) . . . . ?
C28_1 C23_1 C24_1 C25_1 -173.4(3) . . . . ?
C23_1 C24_1 C25_1 C26_1 1.9(5) . . . . ?
C24_1 C25_1 C26_1 C27_1 -2.6(5) . . . . ?
C25_1 C26_1 C27_1 C22_1 -1.1(4) . . . . ?
C25_1 C26_1 C27_1 B2_1 169.4(3) . . . . ?
C23_1 C22_1 C27_1 C26_1 5.7(4) . . . . ?
N21_1 C22_1 C27_1 C26_1 -175.8(2) . . . . ?
C23_1 C22_1 C27_1 B2_1 -165.3(3) . . . . ?
N21_1 C22_1 C27_1 B2_1 13.2(4) . . . . ?
N6_1 C5_1 B2_1 C27_1 137.0(3) . . . . ?
N9_1 C5_1 B2_1 C27_1 -53.0(3) . . . . ?
N6_1 C5_1 B2_1 B1_1 -114.1(3) . . . . ?
N9_1 C5_1 B2_1 B1_1 55.9(3) . . . . ?
N6_1 C5_1 B2_1 Br4_1 8.9(4) . . . . ?
N9_1 C5_1 B2_1 Br4_1 178.9(2) . . . . ?
C26_1 C27_1 B2_1 C5_1 -31.3(4) . . . . ?
C22_1 C27_1 B2_1 C5_1 138.9(3) . . . . ?
C26_1 C27_1 B2_1 B1_1 -137.1(3) . . . . ?
C22_1 C27_1 B2_1 B1_1 33.1(3) . . . . ?
C26_1 C27_1 B2_1 Br4_1 99.5(3) . . . . ?
C22_1 C27_1 B2_1 Br4_1 -90.3(3) . . . . ?
C17_1 B1_1 B2_1 C5_1 -178.3(2) . . . . ?
C15_1 B1_1 B2_1 C5_1 -62.5(3) . . . . ?
Br3_1 B1_1 B2_1 C5_1 58.7(2) . . . . ?
C17_1 B1_1 B2_1 C27_1 -62.7(2) . . . . ?
C15_1 B1_1 B2_1 C27_1 53.0(3) . . . . ?
Br3_1 B1_1 B2_1 C27_1 174.28(18) . . . . ?
C17_1 B1_1 B2_1 Br4_1 57.9(2) . . . . ?
C15_1 B1_1 B2_1 Br4_1 173.69(18) . . . . ?
Br3_1 B1_1 B2_1 Br4_1 -65.1(2) . . . . ?
C5_1 N6_1 C1_2 C2_2 -68.2(4) . . . . ?
C7_1 N6_1 C1_2 C2_2 95.1(3) . . . . ?
C5_1 N6_1 C1_2 C6_2 118.3(3) . . . . ?
C7_1 N6_1 C1_2 C6_2 -78.4(3) . . . . ?
C6_2 C1_2 C2_2 C3_2 -4.5(4) . . . . ?
N6_1 C1_2 C2_2 C3_2 -177.8(3) . . . . ?
C6_2 C1_2 C2_2 C7_2 172.9(3) . . . . ?
N6_1 C1_2 C2_2 C7_2 -0.3(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 1.9(5) . . . . ?
C7_2 C2_2 C3_2 C4_2 -175.6(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 1.0(5) . . . . ?
C3_2 C4_2 C5_2 C6_2 -1.4(5) . . . . ?
C4_2 C5_2 C6_2 C1_2 -1.1(5) . . . . ?
C4_2 C5_2 C6_2 C10_2 176.9(3) . . . . ?
C2_2 C1_2 C6_2 C5_2 4.1(4) . . . . ?
N6_1 C1_2 C6_2 C5_2 177.5(3) . . . . ?
C2_2 C1_2 C6_2 C10_2 -173.8(3) . . . . ?
N6_1 C1_2 C6_2 C10_2 -0.4(4) . . . . ?
C3_2 C2_2 C7_2 C9_2 -59.0(4) . . . . ?
C1_2 C2_2 C7_2 C9_2 123.6(3) . . . . ?
C3_2 C2_2 C7_2 C8_2 64.2(4) . . . . ?
C1_2 C2_2 C7_2 C8_2 -113.2(3) . . . . ?
C5_2 C6_2 C10_2 C11_2 55.4(4) . . . . ?
C1_2 C6_2 C10_2 C11_2 -126.7(3) . . . . ?
C5_2 C6_2 C10_2 C12_2 -68.9(4) . . . . ?
C1_2 C6_2 C10_2 C12_2 109.0(3) . . . . ?
C17_1 N18_1 C1_3 C6_3 -67.8(4) . . . . ?
C19_1 N18_1 C1_3 C6_3 94.4(3) . . . . ?
C17_1 N18_1 C1_3 C2_3 117.9(3) . . . . ?
C19_1 N18_1 C1_3 C2_3 -79.9(3) . . . . ?
C6_3 C1_3 C2_3 C3_3 4.4(4) . . . . ?
N18_1 C1_3 C2_3 C3_3 178.6(3) . . . . ?
C6_3 C1_3 C2_3 C7_3 -174.5(3) . . . . ?
N18_1 C1_3 C2_3 C7_3 -0.3(4) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.8(5) . . . . ?
C7_3 C2_3 C3_3 C4_3 178.1(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 -2.2(5) . . . . ?
C3_3 C4_3 C5_3 C6_3 1.8(5) . . . . ?
C4_3 C5_3 C6_3 C1_3 1.6(4) . . . . ?
C4_3 C5_3 C6_3 C10_3 -177.7(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 -4.8(4) . . . . ?
N18_1 C1_3 C6_3 C5_3 -178.9(3) . . . . ?
C2_3 C1_3 C6_3 C10_3 174.4(3) . . . . ?
N18_1 C1_3 C6_3 C10_3 0.4(4) . . . . ?
C3_3 C2_3 C7_3 C8_3 53.9(4) . . . . ?
C1_3 C2_3 C7_3 C8_3 -127.3(3) . . . . ?
C3_3 C2_3 C7_3 C9_3 -69.8(4) . . . . ?
C1_3 C2_3 C7_3 C9_3 109.0(3) . . . . ?
C5_3 C6_3 C10_3 C11_3 -57.4(3) . . . . ?
C1_3 C6_3 C10_3 C11_3 123.4(3) . . . . ?
C5_3 C6_3 C10_3 C12_3 66.2(3) . . . . ?
C1_3 C6_3 C10_3 C12_3 -113.0(3) . . . . ?
C6_4 C1_4 C2_4 C3_4 -0.2(6) . . . . ?
C7_4 C1_4 C2_4 C3_4 178.7(4) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.0(6) . . . . ?
C2_4 C3_4 C4_4 C5_4 -0.2(6) . . . . ?
C3_4 C4_4 C5_4 C6_4 0.7(6) . . . . ?
C4_4 C5_4 C6_4 C1_4 -1.0(5) . . . . ?
C2_4 C1_4 C6_4 C5_4 0.7(6) . . . . ?
C7_4 C1_4 C6_4 C5_4 -178.2(4) . . . . ?


####################################################################### 
# 
# 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_diborene_5
_database_code_depnum_ccdc_archive 'CCDC 2447647'
loop_
_audit_author_name
_audit_author_address
'Cornelius Mihm'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2025-04-29 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4o (K.Radacki, 2005-23)'
_audit_creation_date             2023-10-23
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C44 H54 B2 N4'
_chemical_formula_sum            'C44 H54 B2 N4'
_chemical_formula_weight         660.53
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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


_cell_length_a                   13.9101(2)
_cell_length_b                   15.7838(2)
_cell_length_c                   17.8930(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.378(2)
_cell_angle_gamma                90
_cell_volume                     3805.44(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20892
_cell_measurement_theta_min      3.6150
_cell_measurement_theta_max      73.2610

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.89a (Rigaku Oxford Diffraction, 2023) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 2 0.0356
-1 -2 2 0.0436
1 2 -2 0.0514
2 2 -1 0.0561
2 1 1 0.0451
2 1 2 0.0320
-2 -1 -2 0.0443
1 0 2 0.0340
-1 -1 -1 0.0514
1 1 1 0.0394
0 0 1 0.0401
-1 -1 -2 0.0438
0 0 -1 0.0525
-1 -1 2 0.0382
1 1 -2 0.0510
-1 -1 1 0.0462
1 2 1 0.0486
0 -1 -1 0.0505
0 1 1 0.0426
-1 0 2 0.0360
-1 1 2 0.0376
0 2 1 0.0469
0 -2 -1 0.0535
1 -1 -2 0.0705
-2 -1 2 0.0390
-2 1 2 0.0353
-2 1 -2 0.0248
2 -1 2 0.0587

_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.961
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω    -97.00 -33.00   0.50    0.23    --  -78.00 114.00-126.91  128
  2  ω    -97.00 -37.00   0.50    0.23    --  -79.50 115.00 -73.78  120
  3  ω    -97.00 -46.00   0.50    0.23    --  -78.00 114.00 159.99  102
  4  ω    -54.00 -29.00   0.50    0.23    --  -69.85 103.00 152.00   50
  5  ω    -85.00 -59.00   0.50    0.23    --  -76.37 103.00 152.00   52
  6  ω    -69.00 -44.00   0.50    0.23    --  -60.36 103.00 152.00   50
  7  ω     83.00 109.00   0.50    0.23    --   85.25  14.00 143.76   52
  8  ω    107.00 133.00   0.50    0.23    --   85.25  56.00 177.52   52
  9  ω    100.00 130.00   0.50    0.23    --   85.25  63.00 119.00   60
 10  ω    102.00 132.00   0.50    0.23    --   85.25  43.00  26.63   60
 11  ω    103.00 129.00   0.50    0.23    --   85.25  58.00 -99.69   52
 12  ω    100.00 126.00   0.50    0.23    --   85.25  46.00-108.76   52
 13  ω     61.00  94.00   0.50    0.23    --   46.00  52.00-106.71   66
 14  ω     93.00 126.00   0.50    0.23    --   82.26  15.00 -60.00   66
 15  ω     86.00 120.00   0.50    0.23    --   82.26  15.00   0.00   68
 16  ω    101.00 128.00   0.50    0.23    --   85.25  43.00 156.11   54
 17  ω    100.00 130.00   0.50    0.23    --   85.25  40.00 119.25   60
 18  ω     34.00  59.00   0.50    0.23    --   22.00  58.00 111.73   50
 19  ω     51.00  77.00   0.50    0.23    --   85.25  14.00 143.76   52
 20  ω     57.00  83.00   0.50    0.23    --   85.25  15.00  84.69   52
 21  ω    102.00 128.00   0.50    0.23    --   82.26  15.00-120.00   52
 22  ω    105.00 132.00   0.50    0.23    --   82.26  15.00-150.00   54
 23  ω     96.00 132.00   0.50    0.23    --   85.25 137.00-174.72   72
 24  ω     97.00 130.00   0.50    0.23    --   85.25 124.00-108.04   66
 25  ω    103.00 129.00   0.50    0.23    --   85.25 115.00 -68.65   52
 26  ω    102.00 130.00   0.50    0.23    --   85.25 115.00  61.34   56
 27  ω    100.00 128.00   0.50    0.23    --   85.25 122.00 163.85   56
 28  ω     46.00  71.00   0.50    0.23    --   85.25 -92.00 163.54   50
 29  ω     70.00 100.00   0.50    0.23    --   85.25-126.00  60.02   60
 30  ω     38.00  65.00   0.50    0.23    --   85.25-126.00  60.02   54
 31  ω     46.00  82.00   0.50    0.23    --   85.25-123.00  85.33   72
 32  ω     48.00  74.00   0.50    0.23    --   85.25-121.00 -11.08   52
 33  ω     40.00  77.00   0.50    0.23    --   85.25-137.00-125.27   74
 34  ω     39.00  70.00   0.50    0.23    --   85.25-126.00-149.71   62
 35  ω     44.00  75.00   0.50    0.23    --   85.25-118.00-108.98   62
 36  ω     39.00  89.00   0.50    0.23    --   85.25-138.00 -71.92  100
 37  ω     58.00  93.00   0.50    0.23    --   82.26-112.00 -90.00   70
 38  ω     61.00  93.00   0.50    0.23    --   82.26-112.00 -60.00   64
 39  ω     37.00  62.00   0.50    0.23    --   82.26-112.00-120.00   50
 40  ω     37.00  62.00   0.50    0.23    --   82.26-112.00 -30.00   50
 41  ω     43.00  77.00   0.50    0.23    --   85.25-104.00  -1.75   68
 42  ω     37.00  62.00   0.50    0.23    --   82.26-112.00   0.00   50
 43  ω     55.00  89.00   0.50    0.23    --   82.26-103.00  50.00   68
 44  ω     44.00  83.00   0.50    0.23    --   71.46-103.00  50.00   78
 45  ω     14.00  54.00   0.50    0.23    --   58.75-103.00  50.00   80
 46  ω     43.00  77.00   0.50    0.23    --   85.25-109.00  90.73   68
 47  ω     50.00  97.00   0.50    0.23    --   85.25-114.00 118.69   94
 48  ω     51.00  93.00   0.50    0.23    --   85.25-101.00 130.42   84
 49  ω     50.00  86.00   0.50    0.23    --   85.25 -99.00 150.34   72
 50  ω     48.00  93.00   0.50    0.23    --   85.25-101.00  76.49   90
 51  ω     68.00  93.00   0.50    0.23    --   85.25 -97.00 154.61   50
 52  ω     42.00  92.00   0.50    0.23    --   85.25-100.00   3.74  100
 53  ω     55.00  92.00   0.50    0.23    --   85.25 -96.00 111.22   74
 54  ω     67.00  93.00   0.50    0.23    --   85.25 -97.00  39.69   52
 55  ω     35.00  79.00   0.50    0.23    --   71.46 -95.00 120.00   88
 56  ω     61.00  90.00   0.50    0.23    --   82.26 -95.00 -30.00   58
 57  ω     46.00  93.00   0.50    0.23    --   85.25 -98.00 -59.67   94
 58  ω     66.00  92.00   0.50    0.23    --   85.25-100.00-165.91   52
 59  ω     42.00  93.00   0.50    0.23    --   85.25 -98.00-137.89  102
 60  ω     45.00  70.00   0.50    0.23    --   85.25 -74.00-120.97   50
 61  ω     44.00  69.00   0.50    0.23    --   85.25 -73.00 -69.77   50
 62  ω     43.00  68.00   0.50    0.23    --   85.25 -71.00 -13.29   50
 63  ω   -105.00 -72.00   0.50    0.23    --  -58.00 -50.00  79.61   66
 64  ω   -119.00 -86.00   0.50    0.23    --  -74.00 -60.00 147.71   66
 65  ω    -89.00 -62.00   0.50    0.23    --  -46.00 -47.00  52.46   54
 66  ω   -113.00 -88.00   0.50    0.23    --  -70.00 -57.00  36.41   50
 67  ω   -119.00 -86.00   0.50    0.23    --  -70.00 -46.00  49.41   66
 68  ω   -107.00 -72.00   0.50    0.23    --  -58.00 -50.00 -32.43   70
 69  ω   -130.00 -99.00   0.50    0.23    --  -79.50 -41.00 -36.34   62
 70  ω   -119.00 -94.00   0.50    0.23    --  -79.50 -64.00 -59.34   50
 71  ω   -121.00 -86.00   0.50    0.23    --  -74.00 -56.00 -76.86   70
 72  ω   -129.00 -91.00   0.50    0.23    --  -79.50 -40.00-124.45   76
 73  ω   -130.00 -92.00   0.50    0.23    --  -79.50 -33.00-168.98   76
 74  ω   -122.00 -94.00   0.50    0.23    --  -79.50-119.00-142.27   56
 75  ω   -126.00 -92.00   0.50    0.23    --  -79.50-133.00  48.10   68
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0677702000
_diffrn_orient_matrix_UB_12      0.0708755000
_diffrn_orient_matrix_UB_13      0.0168843000
_diffrn_orient_matrix_UB_21      -0.0640694000
_diffrn_orient_matrix_UB_22      -0.0060095000
_diffrn_orient_matrix_UB_23      -0.0835005000
_diffrn_orient_matrix_UB_31      -0.0660806000
_diffrn_orient_matrix_UB_32      -0.0668398000
_diffrn_orient_matrix_UB_33      0.0254411000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            79261
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.621
_diffrn_reflns_theta_max         75.347
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7830
_reflns_number_gt                6155
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       
;
 CrysAlisPro system (CCD 42.94a 64-bit (release 21-06-2023))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_structure_solution    "SHELXT 2014/5 (Sheldrick, 2014)'"
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0876P)²+1.3517P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7830
_refine_ls_number_parameters     461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1802
_refine_ls_wR_factor_gt          0.1687
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.038
_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.14387(11) 0.52950(10) 0.73330(9) 0.0448(4) Uani 1 1 d . . . . .
N002 N 0.48284(11) 0.72808(10) 0.88225(10) 0.0461(4) Uani 1 1 d . . . . .
B2 B 0.27371(16) 0.64792(13) 0.70046(13) 0.0448(5) Uani 1 1 d . . . . .
N003 N 0.17155(12) 0.54267(10) 0.61842(9) 0.0501(4) Uani 1 1 d . . . . .
N004 N 0.53870(12) 0.67141(10) 0.78879(11) 0.0533(4) Uani 1 1 d . . . . .
C005 C 0.31306(13) 0.72145(11) 0.85401(11) 0.0426(4) Uani 1 1 d . . . . .
C006 C 0.39972(13) 0.73972(11) 0.91270(11) 0.0427(4) Uani 1 1 d . . . . .
C007 C 0.19057(13) 0.57774(11) 0.69072(10) 0.0429(4) Uani 1 1 d . . . . .
C008 C 0.45538(14) 0.69932(11) 0.80725(12) 0.0449(4) Uani 1 1 d . . . . .
C009 C 0.40052(15) 0.76742(13) 0.98655(12) 0.0507(5) Uani 1 1 d . . . . .
C00A C 0.04577(16) 0.58130(13) 0.81992(12) 0.0525(5) Uani 1 1 d . . . . .
C00B C 0.13351(14) 0.54423(11) 0.81000(11) 0.0460(4) Uani 1 1 d . . . . .
C00C C 0.22723(16) 0.58254(13) 0.57194(12) 0.0542(5) Uani 1 1 d . . . . .
C00D C 0.22269(14) 0.73599(13) 0.87269(12) 0.0518(5) Uani 1 1 d . . . . .
H00D H 0.162270 0.727766 0.834646 0.062 Uiso 1 1 calc R U . . .
C00E C 0.20890(17) 0.51495(12) 0.87191(12) 0.0564(5) Uani 1 1 d . . . . .
C00F C 0.28690(16) 0.64546(13) 0.61560(12) 0.0535(5) Uani 1 1 d . . . . .
C00G C -0.03507(15) 0.61528(13) 0.75282(13) 0.0554(5) Uani 1 1 d . . . . .
H00G H -0.019475 0.594942 0.704222 0.066 Uiso 1 1 calc R U . . .
C00H C 0.09496(15) 0.45509(13) 0.68968(12) 0.0538(5) Uani 1 1 d . . . . .
H00A H 0.021829 0.459810 0.678847 0.065 Uiso 1 1 calc R U . . .
H00B H 0.116279 0.401964 0.718438 0.065 Uiso 1 1 calc R U . . .
C00I C 0.58428(14) 0.70330(14) 0.92102(14) 0.0571(5) Uani 1 1 d . . . . .
H00C H 0.585279 0.652463 0.953608 0.069 Uiso 1 1 calc R U . . .
H00E H 0.620407 0.749961 0.953038 0.069 Uiso 1 1 calc R U . . .
C00J C 0.22026(16) 0.76214(15) 0.94573(14) 0.0609(6) Uani 1 1 d . . . . .
H00J H 0.158171 0.770759 0.957717 0.073 Uiso 1 1 calc R U . . .
C00K C 0.30741(16) 0.77598(14) 1.00184(13) 0.0585(5) Uani 1 1 d . . . . .
H00K H 0.303627 0.791784 1.052265 0.070 Uiso 1 1 calc R U . . .
C00L C 0.55071(16) 0.64886(13) 0.71422(14) 0.0580(5) Uani 1 1 d . . . . .
C00N C 0.30219(17) 0.47412(13) 0.85970(14) 0.0628(6) Uani 1 1 d . . . . .
H00N H 0.309468 0.491507 0.807649 0.075 Uiso 1 1 calc R U . . .
C00O C 0.22141(19) 0.56649(16) 0.49408(12) 0.0673(7) Uani 1 1 d . . . . .
C00P C 0.12935(16) 0.45785(15) 0.61590(13) 0.0617(6) Uani 1 1 d . . . . .
H00F H 0.179929 0.413806 0.615605 0.074 Uiso 1 1 calc R U . . .
H00H H 0.073096 0.450421 0.570055 0.074 Uiso 1 1 calc R U . . .
C00Q C 0.58444(18) 0.71049(15) 0.67074(17) 0.0702(7) Uani 1 1 d . . . . .
C00R C 0.53341(17) 0.56542(14) 0.68795(16) 0.0667(6) Uani 1 1 d . . . . .
C00S C 0.49371(18) 0.49997(14) 0.73437(17) 0.0720(7) Uani 1 1 d . . . . .
H00S H 0.456707 0.530508 0.767496 0.086 Uiso 1 1 calc R U . . .
C00U C 0.0349(2) 0.58774(16) 0.89507(15) 0.0706(7) Uani 1 1 d . . . . .
H00U H -0.023245 0.612720 0.904315 0.085 Uiso 1 1 calc R U . . .
C00V C 0.62695(16) 0.68469(16) 0.85278(16) 0.0698(7) Uani 1 1 d . . . . .
H00I H 0.666885 0.733001 0.842040 0.084 Uiso 1 1 calc R U . . .
H00L H 0.669091 0.633329 0.862042 0.084 Uiso 1 1 calc R U . . .
C00W C 0.2810(2) 0.6180(2) 0.46006(15) 0.0797(9) Uani 1 1 d . . . . .
H00W H 0.280781 0.608748 0.407560 0.096 Uiso 1 1 calc R U . . .
C00X C 0.49391(18) 0.79131(17) 1.04620(14) 0.0713(7) Uani 1 1 d . . . . .
H00M H 0.476301 0.814669 1.091786 0.107 Uiso 1 1 calc R U . . .
H00O H 0.530634 0.833881 1.024570 0.107 Uiso 1 1 calc R U . . .
H00P H 0.535397 0.740894 1.060960 0.107 Uiso 1 1 calc R U . . .
C00Y C 0.3421(2) 0.69601(16) 0.57689(15) 0.0693(7) Uani 1 1 d . . . . .
H00Y H 0.381843 0.740805 0.603639 0.083 Uiso 1 1 calc R U . . .
C00Z C 0.3964(2) 0.50204(15) 0.91977(17) 0.0838(9) Uani 1 1 d . . . . .
H00Q H 0.454556 0.475301 0.908152 0.126 Uiso 1 1 calc R U . . .
H00R H 0.391568 0.484828 0.971350 0.126 Uiso 1 1 calc R U . . .
H00T H 0.402943 0.563785 0.918094 0.126 Uiso 1 1 calc R U . . .
C010 C 0.59747(19) 0.80238(15) 0.6949(2) 0.0810(8) Uani 1 1 d . . . . .
H010 H 0.578986 0.808168 0.745251 0.097 Uiso 1 1 calc R U . . .
C011 C 0.1941(3) 0.52258(16) 0.94520(14) 0.0778(8) Uani 1 1 d . . . . .
H011 H 0.243905 0.503170 0.988281 0.093 Uiso 1 1 calc R U . . .
C012 C 0.3393(2) 0.68118(19) 0.49995(16) 0.0804(8) Uani 1 1 d . . . . .
H012 H 0.378138 0.715095 0.474752 0.096 Uiso 1 1 calc R U . . .
C013 C 0.2933(2) 0.37709(14) 0.86027(17) 0.0816(9) Uani 1 1 d . . . . .
H01A H 0.354628 0.351649 0.853059 0.122 Uiso 1 1 calc R U . . .
H01B H 0.237274 0.359122 0.818326 0.122 Uiso 1 1 calc R U . . .
H01C H 0.282309 0.358614 0.909779 0.122 Uiso 1 1 calc R U . . .
C014 C 0.5566(2) 0.54558(18) 0.61754(19) 0.0858(9) Uani 1 1 d . . . . .
H014 H 0.546769 0.489359 0.598198 0.103 Uiso 1 1 calc R U . . .
C015 C 0.1092(3) 0.55753(18) 0.95675(15) 0.0854(9) Uani 1 1 d . . . . .
H015 H 0.100521 0.561359 1.007666 0.102 Uiso 1 1 calc R U . . .
C016 C 0.6060(2) 0.6864(2) 0.6025(2) 0.0917(10) Uani 1 1 d . . . . .
H016 H 0.630735 0.727443 0.573191 0.110 Uiso 1 1 calc R U . . .
C017 C 0.4223(2) 0.43797(15) 0.6836(2) 0.0892(9) Uani 1 1 d . . . . .
H01D H 0.389944 0.403440 0.715744 0.134 Uiso 1 1 calc R U . . .
H01E H 0.459202 0.401073 0.656486 0.134 Uiso 1 1 calc R U . . .
H01F H 0.371971 0.469525 0.645808 0.134 Uiso 1 1 calc R U . . .
C018 C 0.1564(2) 0.4984(2) 0.44829(14) 0.0879(9) Uani 1 1 d . . . . .
H01G H 0.164431 0.497911 0.395416 0.132 Uiso 1 1 calc R U . . .
H01H H 0.086850 0.509973 0.447319 0.132 Uiso 1 1 calc R U . . .
H01I H 0.175589 0.443188 0.472393 0.132 Uiso 1 1 calc R U . . .
C019 C 0.5929(2) 0.6057(2) 0.5764(2) 0.0980(10) Uani 1 1 d . . . . .
H019 H 0.608843 0.590638 0.529473 0.118 Uiso 1 1 calc R U . . .
C01A C 0.5793(2) 0.45141(18) 0.7875(2) 0.1018(11) Uani 1 1 d . . . . .
H01J H 0.552442 0.409647 0.817483 0.153 Uiso 1 1 calc R U . . .
H01K H 0.622150 0.491210 0.822742 0.153 Uiso 1 1 calc R U . . .
H01L H 0.617993 0.422313 0.756396 0.153 Uiso 1 1 calc R U . . .
C01B C -0.1375(2) 0.5827(3) 0.75253(18) 0.0979(10) Uani 1 1 d . . . . .
H01M H -0.185243 0.602545 0.705910 0.147 Uiso 1 1 calc R U . . .
H01N H -0.156697 0.603831 0.798230 0.147 Uiso 1 1 calc R U . . .
H01O H -0.136737 0.520616 0.753247 0.147 Uiso 1 1 calc R U . . .
C01C C -0.0351(2) 0.71196(17) 0.7505(2) 0.1038(12) Uani 1 1 d . . . . .
H01P H -0.087380 0.731598 0.706487 0.156 Uiso 1 1 calc R U . . .
H01Q H 0.029490 0.732086 0.744967 0.156 Uiso 1 1 calc R U . . .
H01R H -0.047258 0.734248 0.798381 0.156 Uiso 1 1 calc R U . . .
C01D C 0.7049(2) 0.8313(2) 0.7071(3) 0.1074(12) Uani 1 1 d . . . . .
H01S H 0.712038 0.888826 0.728361 0.161 Uiso 1 1 calc R U . . .
H01T H 0.723153 0.830891 0.657585 0.161 Uiso 1 1 calc R U . . .
H01U H 0.748602 0.792756 0.743123 0.161 Uiso 1 1 calc R U . . .
C01E C 0.5287(3) 0.8612(2) 0.6359(3) 0.1264(15) Uani 1 1 d . . . . .
H01V H 0.546752 0.920391 0.648734 0.190 Uiso 1 1 calc R U . . .
H01W H 0.459607 0.851808 0.637630 0.190 Uiso 1 1 calc R U . . .
H01X H 0.536054 0.848636 0.583996 0.190 Uiso 1 1 calc R U . . .
B1 B 0.33974(14) 0.69265(11) 0.77930(12) 0.0385(4) Uani 1 1 d . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 C007 1.352(3) . ?
N001 C00B 1.434(2) . ?
N001 C00H 1.479(2) . ?
N002 C008 1.378(3) . ?
N002 C006 1.407(2) . ?
N002 C00I 1.462(2) . ?
B2 C00F 1.575(3) . ?
B2 C007 1.579(3) . ?
B2 B1 1.640(3) . ?
N003 C007 1.371(2) . ?
N003 C00C 1.417(3) . ?
N003 C00P 1.458(3) . ?
N004 C008 1.355(2) . ?
N004 C00L 1.430(3) . ?
N004 C00V 1.471(3) . ?
C005 C00D 1.398(3) . ?
C005 C006 1.418(3) . ?
C005 B1 1.542(3) . ?
C006 C009 1.389(3) . ?
C008 B1 1.565(3) . ?
C009 C00K 1.395(3) . ?
C009 C00X 1.510(3) . ?
C00A C00U 1.394(3) . ?
C00A C00B 1.404(3) . ?
C00A C00G 1.524(3) . ?
C00B C00E 1.401(3) . ?
C00C C00F 1.401(3) . ?
C00C C00O 1.398(3) . ?
C00D C00J 1.379(3) . ?
C00D H00D 0.9500 . ?
C00E C011 1.382(3) . ?
C00E C00N 1.512(3) . ?
C00F C00Y 1.404(3) . ?
C00G C01B 1.513(3) . ?
C00G C01C 1.527(3) . ?
C00G H00G 1.0000 . ?
C00H C00P 1.512(3) . ?
C00H H00A 0.9900 . ?
C00H H00B 0.9900 . ?
C00I C00V 1.513(3) . ?
C00I H00C 0.9900 . ?
C00I H00E 0.9900 . ?
C00J C00K 1.386(3) . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00L C00R 1.399(3) . ?
C00L C00Q 1.397(3) . ?
C00N C00Z 1.538(3) . ?
C00N C013 1.537(3) . ?
C00N H00N 1.0000 . ?
C00O C00W 1.403(4) . ?
C00O C018 1.508(4) . ?
C00P H00F 0.9900 . ?
C00P H00H 0.9900 . ?
C00Q C016 1.381(4) . ?
C00Q C010 1.512(3) . ?
C00R C014 1.411(4) . ?
C00R C00S 1.513(4) . ?
C00S C017 1.524(4) . ?
C00S C01A 1.532(4) . ?
C00S H00S 1.0000 . ?
C00U C015 1.395(4) . ?
C00U H00U 0.9500 . ?
C00V H00I 0.9900 . ?
C00V H00L 0.9900 . ?
C00W C012 1.369(4) . ?
C00W H00W 0.9500 . ?
C00X H00M 0.9800 . ?
C00X H00O 0.9800 . ?
C00X H00P 0.9800 . ?
C00Y C012 1.387(3) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Q 0.9800 . ?
C00Z H00R 0.9800 . ?
C00Z H00T 0.9800 . ?
C010 C01D 1.526(4) . ?
C010 C01E 1.546(5) . ?
C010 H010 1.0000 . ?
C011 C015 1.365(4) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C013 H01A 0.9800 . ?
C013 H01B 0.9800 . ?
C013 H01C 0.9800 . ?
C014 C019 1.372(4) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C016 C019 1.353(5) . ?
C016 H016 0.9500 . ?
C017 H01D 0.9800 . ?
C017 H01E 0.9800 . ?
C017 H01F 0.9800 . ?
C018 H01G 0.9800 . ?
C018 H01H 0.9800 . ?
C018 H01I 0.9800 . ?
C019 H019 0.9500 . ?
C01A H01J 0.9800 . ?
C01A H01K 0.9800 . ?
C01A H01L 0.9800 . ?
C01B H01M 0.9800 . ?
C01B H01N 0.9800 . ?
C01B H01O 0.9800 . ?
C01C H01P 0.9800 . ?
C01C H01Q 0.9800 . ?
C01C H01R 0.9800 . ?
C01D H01S 0.9800 . ?
C01D H01T 0.9800 . ?
C01D H01U 0.9800 . ?
C01E H01V 0.9800 . ?
C01E H01W 0.9800 . ?
C01E H01X 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C007 N001 C00B 128.65(15) . . ?
C007 N001 C00H 111.84(16) . . ?
C00B N001 C00H 119.43(16) . . ?
C008 N002 C006 111.37(15) . . ?
C008 N002 C00I 112.05(16) . . ?
C006 N002 C00I 129.79(17) . . ?
C00F B2 C007 97.68(16) . . ?
C00F B2 B1 131.73(19) . . ?
C007 B2 B1 129.45(17) . . ?
C007 N003 C00C 111.65(17) . . ?
C007 N003 C00P 112.44(17) . . ?
C00C N003 C00P 131.63(16) . . ?
C008 N004 C00L 127.83(18) . . ?
C008 N004 C00V 111.28(18) . . ?
C00L N004 C00V 119.56(17) . . ?
C00D C005 C006 116.05(17) . . ?
C00D C005 B1 132.85(17) . . ?
C006 C005 B1 111.02(16) . . ?
C009 C006 N002 126.58(17) . . ?
C009 C006 C005 124.97(17) . . ?
N002 C006 C005 108.41(16) . . ?
N001 C007 N003 107.30(17) . . ?
N001 C007 B2 140.69(17) . . ?
N003 C007 B2 110.60(17) . . ?
N004 C008 N002 107.30(17) . . ?
N004 C008 B1 140.69(18) . . ?
N002 C008 B1 110.35(16) . . ?
C006 C009 C00K 115.37(18) . . ?
C006 C009 C00X 123.59(19) . . ?
C00K C009 C00X 120.97(19) . . ?
C00U C00A C00B 117.3(2) . . ?
C00U C00A C00G 119.9(2) . . ?
C00B C00A C00G 122.79(18) . . ?
C00E C00B C00A 122.74(19) . . ?
C00E C00B N001 118.02(18) . . ?
C00A C00B N001 119.06(17) . . ?
C00F C00C C00O 124.3(2) . . ?
C00F C00C N003 108.79(17) . . ?
C00O C00C N003 126.8(2) . . ?
C00J C00D C005 120.73(19) . . ?
C00J C00D H00D 119.6 . . ?
C005 C00D H00D 119.6 . . ?
C011 C00E C00B 117.6(2) . . ?
C011 C00E C00N 120.6(2) . . ?
C00B C00E C00N 121.79(19) . . ?
C00C C00F C00Y 116.7(2) . . ?
C00C C00F B2 111.12(19) . . ?
C00Y C00F B2 132.1(2) . . ?
C01B C00G C00A 113.1(2) . . ?
C01B C00G C01C 110.3(2) . . ?
C00A C00G C01C 111.62(18) . . ?
C01B C00G H00G 107.2 . . ?
C00A C00G H00G 107.2 . . ?
C01C C00G H00G 107.2 . . ?
N001 C00H C00P 103.54(17) . . ?
N001 C00H H00A 111.1 . . ?
C00P C00H H00A 111.1 . . ?
N001 C00H H00B 111.1 . . ?
C00P C00H H00B 111.1 . . ?
H00A C00H H00B 109.0 . . ?
N002 C00I C00V 101.23(18) . . ?
N002 C00I H00C 111.5 . . ?
C00V C00I H00C 111.5 . . ?
N002 C00I H00E 111.5 . . ?
C00V C00I H00E 111.5 . . ?
H00C C00I H00E 109.3 . . ?
C00D C00J C00K 120.73(19) . . ?
C00D C00J H00J 119.6 . . ?
C00K C00J H00J 119.6 . . ?
C00J C00K C009 122.0(2) . . ?
C00J C00K H00K 119.0 . . ?
C009 C00K H00K 119.0 . . ?
C00R C00L C00Q 121.4(2) . . ?
C00R C00L N004 119.8(2) . . ?
C00Q C00L N004 118.6(2) . . ?
C00E C00N C00Z 112.9(2) . . ?
C00E C00N C013 110.5(2) . . ?
C00Z C00N C013 109.69(17) . . ?
C00E C00N H00N 107.9 . . ?
C00Z C00N H00N 107.9 . . ?
C013 C00N H00N 107.9 . . ?
C00C C00O C00W 115.7(3) . . ?
C00C C00O C018 123.3(3) . . ?
C00W C00O C018 121.1(2) . . ?
N003 C00P C00H 102.22(16) . . ?
N003 C00P H00F 111.3 . . ?
C00H C00P H00F 111.3 . . ?
N003 C00P H00H 111.3 . . ?
C00H C00P H00H 111.3 . . ?
H00F C00P H00H 109.2 . . ?
C016 C00Q C00L 118.5(2) . . ?
C016 C00Q C010 118.7(2) . . ?
C00L C00Q C010 122.8(2) . . ?
C00L C00R C014 116.8(2) . . ?
C00L C00R C00S 120.9(2) . . ?
C014 C00R C00S 122.3(2) . . ?
C00R C00S C017 112.6(3) . . ?
C00R C00S C01A 110.4(2) . . ?
C017 C00S C01A 109.9(2) . . ?
C00R C00S H00S 107.9 . . ?
C017 C00S H00S 107.9 . . ?
C01A C00S H00S 107.9 . . ?
C00A C00U C015 120.1(3) . . ?
C00A C00U H00U 120.0 . . ?
C015 C00U H00U 120.0 . . ?
N004 C00V C00I 103.71(16) . . ?
N004 C00V H00I 111.0 . . ?
C00I C00V H00I 111.0 . . ?
N004 C00V H00L 111.0 . . ?
C00I C00V H00L 111.0 . . ?
H00I C00V H00L 109.0 . . ?
C012 C00W C00O 122.2(2) . . ?
C012 C00W H00W 118.9 . . ?
C00O C00W H00W 118.9 . . ?
C009 C00X H00M 109.5 . . ?
C009 C00X H00O 109.5 . . ?
H00M C00X H00O 109.5 . . ?
C009 C00X H00P 109.5 . . ?
H00M C00X H00P 109.5 . . ?
H00O C00X H00P 109.5 . . ?
C012 C00Y C00F 120.6(3) . . ?
C012 C00Y H00Y 119.7 . . ?
C00F C00Y H00Y 119.7 . . ?
C00N C00Z H00Q 109.5 . . ?
C00N C00Z H00R 109.5 . . ?
H00Q C00Z H00R 109.5 . . ?
C00N C00Z H00T 109.5 . . ?
H00Q C00Z H00T 109.5 . . ?
H00R C00Z H00T 109.5 . . ?
C00Q C010 C01D 111.8(2) . . ?
C00Q C010 C01E 111.8(3) . . ?
C01D C010 C01E 109.6(2) . . ?
C00Q C010 H010 107.8 . . ?
C01D C010 H010 107.8 . . ?
C01E C010 H010 107.8 . . ?
C015 C011 C00E 121.1(3) . . ?
C015 C011 H011 119.4 . . ?
C00E C011 H011 119.4 . . ?
C00W C012 C00Y 120.5(3) . . ?
C00W C012 H012 119.8 . . ?
C00Y C012 H012 119.8 . . ?
C00N C013 H01A 109.5 . . ?
C00N C013 H01B 109.5 . . ?
H01A C013 H01B 109.5 . . ?
C00N C013 H01C 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C019 C014 C00R 121.5(3) . . ?
C019 C014 H014 119.3 . . ?
C00R C014 H014 119.3 . . ?
C011 C015 C00U 121.1(2) . . ?
C011 C015 H015 119.4 . . ?
C00U C015 H015 119.4 . . ?
C019 C016 C00Q 121.6(3) . . ?
C019 C016 H016 119.2 . . ?
C00Q C016 H016 119.2 . . ?
C00S C017 H01D 109.5 . . ?
C00S C017 H01E 109.5 . . ?
H01D C017 H01E 109.5 . . ?
C00S C017 H01F 109.5 . . ?
H01D C017 H01F 109.5 . . ?
H01E C017 H01F 109.5 . . ?
C00O C018 H01G 109.5 . . ?
C00O C018 H01H 109.5 . . ?
H01G C018 H01H 109.5 . . ?
C00O C018 H01I 109.5 . . ?
H01G C018 H01I 109.5 . . ?
H01H C018 H01I 109.5 . . ?
C016 C019 C014 120.1(3) . . ?
C016 C019 H019 120.0 . . ?
C014 C019 H019 120.0 . . ?
C00S C01A H01J 109.5 . . ?
C00S C01A H01K 109.5 . . ?
H01J C01A H01K 109.5 . . ?
C00S C01A H01L 109.5 . . ?
H01J C01A H01L 109.5 . . ?
H01K C01A H01L 109.5 . . ?
C00G C01B H01M 109.5 . . ?
C00G C01B H01N 109.5 . . ?
H01M C01B H01N 109.5 . . ?
C00G C01B H01O 109.5 . . ?
H01M C01B H01O 109.5 . . ?
H01N C01B H01O 109.5 . . ?
C00G C01C H01P 109.5 . . ?
C00G C01C H01Q 109.5 . . ?
H01P C01C H01Q 109.5 . . ?
C00G C01C H01R 109.5 . . ?
H01P C01C H01R 109.5 . . ?
H01Q C01C H01R 109.5 . . ?
C010 C01D H01S 109.5 . . ?
C010 C01D H01T 109.5 . . ?
H01S C01D H01T 109.5 . . ?
C010 C01D H01U 109.5 . . ?
H01S C01D H01U 109.5 . . ?
H01T C01D H01U 109.5 . . ?
C010 C01E H01V 109.5 . . ?
C010 C01E H01W 109.5 . . ?
H01V C01E H01W 109.5 . . ?
C010 C01E H01X 109.5 . . ?
H01V C01E H01X 109.5 . . ?
H01W C01E H01X 109.5 . . ?
C005 B1 C008 98.78(15) . . ?
C005 B1 B2 131.97(17) . . ?
C008 B1 B2 128.00(17) . . ?

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
C008 N002 C006 C009 179.53(18) . . . . ?
C00I N002 C006 C009 31.3(3) . . . . ?
C008 N002 C006 C005 -2.7(2) . . . . ?
C00I N002 C006 C005 -150.97(18) . . . . ?
C00D C005 C006 C009 2.5(3) . . . . ?
B1 C005 C006 C009 179.75(17) . . . . ?
C00D C005 C006 N002 -175.35(16) . . . . ?
B1 C005 C006 N002 1.9(2) . . . . ?
C00B N001 C007 N003 -173.61(16) . . . . ?
C00H N001 C007 N003 3.28(19) . . . . ?
C00B N001 C007 B2 22.3(3) . . . . ?
C00H N001 C007 B2 -160.8(2) . . . . ?
C00C N003 C007 N001 -172.79(14) . . . . ?
C00P N003 C007 N001 -13.2(2) . . . . ?
C00C N003 C007 B2 -3.46(19) . . . . ?
C00P N003 C007 B2 156.14(15) . . . . ?
C00F B2 C007 N001 167.8(2) . . . . ?
B1 B2 C007 N001 -1.0(3) . . . . ?
C00F B2 C007 N003 3.96(17) . . . . ?
B1 B2 C007 N003 -164.83(17) . . . . ?
C00L N004 C008 N002 -168.86(17) . . . . ?
C00V N004 C008 N002 -2.2(2) . . . . ?
C00L N004 C008 B1 28.3(4) . . . . ?
C00V N004 C008 B1 -165.1(2) . . . . ?
C006 N002 C008 N004 -166.10(14) . . . . ?
C00I N002 C008 N004 -12.0(2) . . . . ?
C006 N002 C008 B1 2.4(2) . . . . ?
C00I N002 C008 B1 156.53(15) . . . . ?
N002 C006 C009 C00K 178.25(18) . . . . ?
C005 C006 C009 C00K 0.8(3) . . . . ?
N002 C006 C009 C00X 1.2(3) . . . . ?
C005 C006 C009 C00X -176.2(2) . . . . ?
C00U C00A C00B C00E -0.6(3) . . . . ?
C00G C00A C00B C00E 178.35(18) . . . . ?
C00U C00A C00B N001 174.49(18) . . . . ?
C00G C00A C00B N001 -6.6(3) . . . . ?
C007 N001 C00B C00E -87.3(2) . . . . ?
C00H N001 C00B C00E 96.0(2) . . . . ?
C007 N001 C00B C00A 97.4(2) . . . . ?
C00H N001 C00B C00A -79.3(2) . . . . ?
C007 N003 C00C C00F 1.1(2) . . . . ?
C00P N003 C00C C00F -153.32(19) . . . . ?
C007 N003 C00C C00O -175.64(18) . . . . ?
C00P N003 C00C C00O 29.9(3) . . . . ?
C006 C005 C00D C00J -3.4(3) . . . . ?
B1 C005 C00D C00J -179.9(2) . . . . ?
C00A C00B C00E C011 0.8(3) . . . . ?
N001 C00B C00E C011 -174.29(18) . . . . ?
C00A C00B C00E C00N 179.14(18) . . . . ?
N001 C00B C00E C00N 4.0(3) . . . . ?
C00O C00C C00F C00Y 1.4(3) . . . . ?
N003 C00C C00F C00Y -175.48(17) . . . . ?
C00O C00C C00F B2 178.54(17) . . . . ?
N003 C00C C00F B2 1.7(2) . . . . ?
C007 B2 C00F C00C -3.30(18) . . . . ?
B1 B2 C00F C00C 165.10(18) . . . . ?
C007 B2 C00F C00Y 173.3(2) . . . . ?
B1 B2 C00F C00Y -18.3(3) . . . . ?
C00U C00A C00G C01B -51.6(3) . . . . ?
C00B C00A C00G C01B 129.6(2) . . . . ?
C00U C00A C00G C01C 73.5(3) . . . . ?
C00B C00A C00G C01C -105.4(3) . . . . ?
C007 N001 C00H C00P 7.0(2) . . . . ?
C00B N001 C00H C00P -175.78(16) . . . . ?
C008 N002 C00I C00V 20.1(2) . . . . ?
C006 N002 C00I C00V 168.21(18) . . . . ?
C005 C00D C00J C00K 1.1(3) . . . . ?
C00D C00J C00K C009 2.5(4) . . . . ?
C006 C009 C00K C00J -3.3(3) . . . . ?
C00X C009 C00K C00J 173.8(2) . . . . ?
C008 N004 C00L C00R -89.7(3) . . . . ?
C00V N004 C00L C00R 104.6(2) . . . . ?
C008 N004 C00L C00Q 93.4(3) . . . . ?
C00V N004 C00L C00Q -72.2(3) . . . . ?
C011 C00E C00N C00Z -42.5(3) . . . . ?
C00B C00E C00N C00Z 139.2(2) . . . . ?
C011 C00E C00N C013 80.8(3) . . . . ?
C00B C00E C00N C013 -97.5(2) . . . . ?
C00F C00C C00O C00W 0.4(3) . . . . ?
N003 C00C C00O C00W 176.68(18) . . . . ?
C00F C00C C00O C018 -179.9(2) . . . . ?
N003 C00C C00O C018 -3.6(3) . . . . ?
C007 N003 C00P C00H 17.0(2) . . . . ?
C00C N003 C00P C00H 171.27(18) . . . . ?
N001 C00H C00P N003 -13.52(19) . . . . ?
C00R C00L C00Q C016 -3.6(4) . . . . ?
N004 C00L C00Q C016 173.2(2) . . . . ?
C00R C00L C00Q C010 175.9(2) . . . . ?
N004 C00L C00Q C010 -7.3(4) . . . . ?
C00Q C00L C00R C014 3.2(3) . . . . ?
N004 C00L C00R C014 -173.6(2) . . . . ?
C00Q C00L C00R C00S -178.0(2) . . . . ?
N004 C00L C00R C00S 5.2(3) . . . . ?
C00L C00R C00S C017 143.9(2) . . . . ?
C014 C00R C00S C017 -37.3(3) . . . . ?
C00L C00R C00S C01A -92.9(3) . . . . ?
C014 C00R C00S C01A 85.8(3) . . . . ?
C00B C00A C00U C015 -0.4(3) . . . . ?
C00G C00A C00U C015 -179.3(2) . . . . ?
C008 N004 C00V C00I 14.5(2) . . . . ?
C00L N004 C00V C00I -177.63(17) . . . . ?
N002 C00I C00V N004 -19.6(2) . . . . ?
C00C C00O C00W C012 -1.4(3) . . . . ?
C018 C00O C00W C012 178.8(2) . . . . ?
C00C C00F C00Y C012 -2.2(3) . . . . ?
B2 C00F C00Y C012 -178.6(2) . . . . ?
C016 C00Q C010 C01D -61.3(4) . . . . ?
C00L C00Q C010 C01D 119.1(3) . . . . ?
C016 C00Q C010 C01E 62.0(3) . . . . ?
C00L C00Q C010 C01E -117.5(3) . . . . ?
C00B C00E C011 C015 -0.1(3) . . . . ?
C00N C00E C011 C015 -178.5(2) . . . . ?
C00O C00W C012 C00Y 0.6(4) . . . . ?
C00F C00Y C012 C00W 1.3(4) . . . . ?
C00L C00R C014 C019 -0.9(4) . . . . ?
C00S C00R C014 C019 -179.7(3) . . . . ?
C00E C011 C015 C00U -0.8(4) . . . . ?
C00A C00U C015 C011 1.1(4) . . . . ?
C00L C00Q C016 C019 1.7(5) . . . . ?
C010 C00Q C016 C019 -177.8(3) . . . . ?
C00Q C016 C019 C014 0.5(5) . . . . ?
C00R C014 C019 C016 -0.9(5) . . . . ?
C00D C005 B1 C008 176.1(2) . . . . ?
C006 C005 B1 C008 -0.54(18) . . . . ?
C00D C005 B1 B2 -16.2(3) . . . . ?
C006 C005 B1 B2 167.09(17) . . . . ?
N004 C008 B1 C005 161.4(2) . . . . ?
N002 C008 B1 C005 -1.08(17) . . . . ?
N004 C008 B1 B2 -6.9(4) . . . . ?
N002 C008 B1 B2 -169.42(17) . . . . ?
C00F B2 B1 C005 156.52(18) . . . . ?
C007 B2 B1 C005 -38.4(3) . . . . ?
C00F B2 B1 C008 -39.1(3) . . . . ?
C007 B2 B1 C008 126.0(2) . . . . ?


####################################################################### 
# 
# 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_borylene_6
_database_code_depnum_ccdc_archive 'CCDC 2447650'
loop_
_audit_author_name
_audit_author_address
'Cornelius Mihm'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2025-04-29 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.5k (K.Radacki, 2005-24)'
_audit_creation_date             2024-11-04
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C31 H43 B N4'
_chemical_formula_sum            'C31 H43 B N4'
_chemical_formula_weight         482.50
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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


_cell_length_a                   14.1122(2)
_cell_length_b                   14.2169(2)
_cell_length_c                   16.8130(2)
_cell_angle_alpha                97.5520(10)
_cell_angle_beta                 101.3590(10)
_cell_angle_gamma                101.8450(10)
_cell_volume                     3184.39(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33549
_cell_measurement_theta_min      3.2020
_cell_measurement_theta_max      74.8140

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.006
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.89a (Rigaku Oxford Diffraction, 2023) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0685
0 -1 0 0.0828
1 -1 1 0.0821
1 0 1 0.0636
-1 0 -1 0.0486
-1 1 -1 0.0830
1 -1 0 0.0979
-1 -1 -1 0.0502
-1 1 0 0.0924
0 1 1 0.0519
0 -1 -1 0.0676
1 -1 -1 0.0935
-1 1 1 0.0759
-1 0 1 0.0497
1 0 -1 0.0892
-1 -1 0 0.0574
-1 -1 1 0.0524
0 0 1 0.0085
0 0 -1 0.0384

_shelx_estimated_absorpt_T_min   0.924
_shelx_estimated_absorpt_T_max   0.978
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     40.00  90.00   0.50    0.10    --   82.26 -95.00  60.00  100
  2  ω   -107.00 -72.00   0.50    0.10    --  -58.00 -50.00 -52.68   70
  3  ω     61.00  90.00   0.50    0.10    --   85.25 -96.00  96.24   58
  4  ω   -128.00 -90.00   0.50    0.10    --  -78.00 -42.00-153.80   76
  5  ω   -117.00 -77.00   0.50    0.10    --  -66.00 -38.00 154.87   80
  6  ω     40.00  96.00   0.50    0.10    --   85.25-118.00 -75.08  112
  7  ω     72.00  99.00   0.50    0.10    --   85.25-121.00-106.67   54
  8  ω     56.00  90.00   0.50    0.10    --   82.26-112.00  30.00   68
  9  ω   -124.00 -92.00   0.50    0.10    --  -79.50 -63.00 104.40   64
 10  ω     41.00  66.00   0.50    0.10    --   85.25-137.00 179.20   50
 11  ω     40.00  72.00   0.50    0.10    --   85.25-123.00 119.05   64
 12  ω    -99.00 -64.00   0.50    0.10    --  -50.00 -47.00 -20.35   70
 13  ω     53.00  93.00   0.50    0.10    --   82.26-112.00-150.00   80
 14  ω   -101.00 -61.00   0.50    0.10    --  -50.00 -39.00  82.57   80
 15  ω     54.00  92.00   0.50    0.10    --   85.25 -94.00 169.09   76
 16  ω   -107.00 -72.00   0.50    0.10    --  -58.00 -49.00 -92.27   70
 17  ω    -92.00 -35.00   0.50    0.10    --  -79.50 102.00 -80.51  114
 18  ω     52.00  93.00   0.50    0.10    --   85.25 -98.00 -71.15   82
 19  ω     37.00  63.00   0.50    0.10    --   82.26-112.00-180.00   52
 20  ω     59.00  91.00   0.50    0.10    --   85.25 -92.00 -31.21   64
 21  ω     44.00  93.00   0.50    0.10    --   85.25 -97.00-113.95   98
 22  ω     44.00  85.00   0.50    0.10    --   85.25-100.00 133.25   82
 23  ω     41.00  66.00   0.50    0.10    --   82.26-112.00 120.00   50
 24  ω     45.00  91.00   0.50    0.10    --   85.25 -92.00 140.66   92
 25  ω   -106.00 -71.00   0.50    0.10    --  -58.00 -52.00-129.58   70
 26  ω   -127.00 -89.00   0.50    0.10    --  -79.50-128.00  21.23   76
 27  ω    -98.00 -32.00   0.50    0.10    --  -79.50 120.00-178.98  132
 28  ω     32.00  98.00   0.50    0.10    --   78.00-115.00 129.33  132
 29  ω     39.00  67.00   0.50    0.10    --   85.25-133.00   3.34   56
 30  ω     35.00 100.00   0.50    0.10    --   82.00-127.00 -71.44  130
 31  ω     46.00 133.00   0.50    0.10    --   82.26  15.00  60.00  174
 32  ω   -125.00 -91.00   0.50    0.10    --  -79.50 -61.00  -9.83   68
 33  ω     37.00  93.00   0.50    0.10    --   82.26-112.00 -30.00  112
 34  ω     43.00  92.00   0.50    0.10    --   85.25 -99.00   0.39   98
 35  ω   -125.00 -94.00   0.50    0.10    --  -79.50-119.00 158.47   62
 36  ω     42.00  92.00   0.50    0.10    --   85.25-100.00  36.88  100
 37  ω   -126.00 -96.00   0.50    0.10    --  -79.50-116.00 -59.20   60
 38  ω     29.00  79.00   0.50    0.10    --   71.26 -95.00-180.00  100
 39  ω     38.00  68.00   0.50    0.10    --   85.25-121.00-106.67   60
 40  ω    100.00 131.00   0.50    0.10    --   85.25  47.00-158.26   62
 41  ω    -91.00 -28.00   0.50    0.10    --  -74.00 110.00 -20.20  126
 42  ω     40.00  99.00   0.50    0.10    --   85.25-136.00 107.15  118
 43  ω   -103.00 -68.00   0.50    0.10    --  -54.00 -50.00  30.98   70
 44  ω     98.00 133.00   0.50    0.10    --   85.25  40.00 -75.03   70
 45  ω     91.00 133.00   0.50    0.10    --   82.26  15.00 120.00   84
 46  ω     75.00 136.00   0.50    0.10    --   85.25  20.00 161.10  122
 47  ω     46.00  71.00   0.50    0.10    --   85.25 -78.00 -57.22   50
 48  ω    104.00 130.00   0.50    0.10    --   85.25  62.00  26.24   52
 49  ω    102.00 130.00   0.50    0.10    --   85.25  50.00 174.58   56
 50  ω    110.00 136.00   0.50    0.10    --   85.25  40.00  68.45   52
 51  ω     98.00 124.00   0.50    0.10    --   85.25  40.00 -50.59   52
 52  ω     46.00 133.00   0.50    0.10    --   82.26  15.00-120.00  174
 53  ω     69.00 136.00   0.50    0.10    --   85.25  18.00  41.33  134
 54  ω     97.00 131.00   0.50    0.10    --   82.26  15.00 -90.00   68
 55  ω     49.00  75.00   0.50    0.10    --   85.25 -79.00-173.95   52
 56  ω     48.00  74.00   0.50    0.10    --   85.25 -79.00  22.55   52
 57  ω    105.00 130.00   0.50    0.10    --   82.26  15.00-150.00   50
 58  ω    100.00 125.00   0.50    0.10    --   85.25 120.00 106.57   50
 59  ω    101.00 127.00   0.50    0.10    --   82.26  15.00 -60.00   52
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0783706000
_diffrn_orient_matrix_UB_12      -0.0009188000
_diffrn_orient_matrix_UB_13      0.0522071000
_diffrn_orient_matrix_UB_21      0.0452069000
_diffrn_orient_matrix_UB_22      -0.0704166000
_diffrn_orient_matrix_UB_23      0.0494808000
_diffrn_orient_matrix_UB_31      0.0703965000
_diffrn_orient_matrix_UB_32      0.0877813000
_diffrn_orient_matrix_UB_33      0.0620512000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            63837
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.725
_diffrn_reflns_theta_max         75.477
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             12833
_reflns_number_gt                10012
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. Structure factors included 
 contributions from the .fab file. _reflns_Friedel_fraction is defined as the 
 number of unique Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and systematic 
 absences.
;

_computing_data_collection       
;
 CrysAlisPro system (CCD 42.102a 64-bit (release 15-09-2023))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
 Some reflections were assigned to twin component (0.6%) and were removed 
 from refinement as outliers. The unit cell contains solvent molecules which 
 have been treated as a diffuse contribution to the overall scattering 
 without specific atom positions by SQUEEZE/PLATON.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0819P)²+0.8971P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12833
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1602
_refine_ls_wR_factor_gt          0.1428
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.055
_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1_1 B 0.71970(14) 0.26953(13) 0.28441(12) 0.0247(4) Uani 1 1 d . . . . .
C2_1 C 0.70587(12) 0.16641(12) 0.24367(10) 0.0235(3) Uani 1 1 d . . . . .
C3_1 C 0.72160(12) 0.25953(11) 0.37508(10) 0.0225(3) Uani 1 1 d . . . . .
C4_1 C 0.73782(12) 0.32487(12) 0.44997(10) 0.0243(3) Uani 1 1 d . . . . .
H4_1 H 0.749736 0.393108 0.449939 0.029 Uiso 1 1 calc R U . . .
C5_1 C 0.73666(12) 0.29118(12) 0.52347(10) 0.0259(3) Uani 1 1 d . . . . .
H5_1 H 0.747994 0.336390 0.573236 0.031 Uiso 1 1 calc R U . . .
C6_1 C 0.71892(12) 0.19104(12) 0.52493(10) 0.0257(3) Uani 1 1 d . . . . .
H6_1 H 0.717587 0.169465 0.575921 0.031 Uiso 1 1 calc R U . . .
C7_1 C 0.70312(12) 0.12184(12) 0.45360(10) 0.0245(3) Uani 1 1 d . . . . .
C8_1 C 0.70728(12) 0.15813(12) 0.38047(10) 0.0230(3) Uani 1 1 d . . . . .
N9_1 N 0.69616(10) 0.10578(9) 0.30234(8) 0.0235(3) Uani 1 1 d . . . . .
C10_1 C 0.69782(13) 0.00552(12) 0.27155(10) 0.0272(4) Uani 1 1 d . . . . .
H10A_1 H 0.650812 -0.042230 0.291719 0.033 Uiso 1 1 calc R U . . .
H10B_1 H 0.765442 -0.005852 0.286679 0.033 Uiso 1 1 calc R U . . .
C11_1 C 0.66446(14) 0.00171(12) 0.17943(10) 0.0283(4) Uani 1 1 d . . . . .
H11A_1 H 0.694694 -0.043179 0.148018 0.034 Uiso 1 1 calc R U . . .
H11B_1 H 0.591111 -0.019494 0.160691 0.034 Uiso 1 1 calc R U . . .
N12_1 N 0.70098(11) 0.10369(10) 0.17005(8) 0.0256(3) Uani 1 1 d . . . . .
C13_1 C 0.68038(15) 0.01458(13) 0.45759(11) 0.0326(4) Uani 1 1 d . . . . .
H13A_1 H 0.729859 -0.015126 0.437230 0.049 Uiso 1 1 calc R U . . .
H13B_1 H 0.613908 -0.017174 0.423336 0.049 Uiso 1 1 calc R U . . .
H13C_1 H 0.682565 0.006223 0.514813 0.049 Uiso 1 1 calc R U . . .
C1_2 C 0.69698(12) 0.12374(12) 0.08898(10) 0.0250(3) Uani 1 1 d . . . . .
C2_2 C 0.76838(13) 0.09615(13) 0.04803(11) 0.0284(4) Uani 1 1 d . . . . .
C3_2 C 0.76176(14) 0.10684(14) -0.03382(11) 0.0326(4) Uani 1 1 d . . . . .
H3_2 H 0.808906 0.087490 -0.061720 0.039 Uiso 1 1 calc R U . . .
C4_2 C 0.68815(14) 0.14495(14) -0.07534(11) 0.0344(4) Uani 1 1 d . . . . .
H4_2 H 0.684336 0.151278 -0.131366 0.041 Uiso 1 1 calc R U . . .
C5_2 C 0.62005(14) 0.17379(14) -0.03455(11) 0.0324(4) Uani 1 1 d . . . . .
H5_2 H 0.570506 0.201525 -0.062882 0.039 Uiso 1 1 calc R U . . .
C6_2 C 0.62203(13) 0.16332(12) 0.04717(10) 0.0275(4) Uani 1 1 d . . . . .
C7_2 C 0.53896(13) 0.18892(14) 0.08507(11) 0.0315(4) Uani 1 1 d . . . . .
H7_2 H 0.560049 0.194809 0.146240 0.038 Uiso 1 1 calc R U . . .
C8_2 C 0.85254(14) 0.05583(14) 0.09048(11) 0.0328(4) Uani 1 1 d . . . . .
H8_2 H 0.847706 0.055698 0.149012 0.039 Uiso 1 1 calc R U . . .
C9_2 C 0.95478(14) 0.11986(17) 0.09105(13) 0.0419(5) Uani 1 1 d . . . . .
H9A_2 H 1.007325 0.091048 0.117705 0.063 Uiso 1 1 calc R U . . .
H9B_2 H 0.962218 0.185601 0.121569 0.063 Uiso 1 1 calc R U . . .
H9C_2 H 0.959975 0.123734 0.034243 0.063 Uiso 1 1 calc R U . . .
C10_2 C 0.84515(16) -0.04971(16) 0.05008(14) 0.0437(5) Uani 1 1 d . . . . .
H10A_2 H 0.897136 -0.075114 0.081946 0.066 Uiso 1 1 calc R U . . .
H10B_2 H 0.853950 -0.050832 -0.006392 0.066 Uiso 1 1 calc R U . . .
H10C_2 H 0.779666 -0.090465 0.048933 0.066 Uiso 1 1 calc R U . . .
C11_2 C 0.51755(17) 0.28590(16) 0.06634(13) 0.0430(5) Uani 1 1 d . . . . .
H11A_2 H 0.463650 0.299491 0.091502 0.064 Uiso 1 1 calc R U . . .
H11B_2 H 0.497692 0.281820 0.006518 0.064 Uiso 1 1 calc R U . . .
H11C_2 H 0.577572 0.338540 0.088996 0.064 Uiso 1 1 calc R U . . .
C12_2 C 0.44503(15) 0.10685(16) 0.05360(13) 0.0424(5) Uani 1 1 d . . . . .
H12A_2 H 0.392442 0.122219 0.079675 0.064 Uiso 1 1 calc R U . . .
H12B_2 H 0.459169 0.045452 0.067239 0.064 Uiso 1 1 calc R U . . .
H12C_2 H 0.423117 0.100126 -0.006352 0.064 Uiso 1 1 calc R U . . .
C1_3 C 0.72380(12) 0.36496(11) 0.24836(10) 0.0240(3) Uani 1 1 d . . . . .
N2_3 N 0.67733(10) 0.43698(10) 0.26767(9) 0.0260(3) Uani 1 1 d . . . . .
C3_3 C 0.70273(14) 0.51368(13) 0.22683(11) 0.0314(4) Uani 1 1 d . . . . .
H3_3 H 0.680225 0.572321 0.230225 0.038 Uiso 1 1 calc R U . . .
C4_3 C 0.76536(14) 0.48903(13) 0.18149(11) 0.0329(4) Uani 1 1 d . . . . .
H4_3 H 0.795616 0.527413 0.146959 0.039 Uiso 1 1 calc R U . . .
N5_3 N 0.77778(11) 0.39787(10) 0.19417(9) 0.0273(3) Uani 1 1 d . . . . .
C6_3 C 0.85118(13) 0.34979(13) 0.16561(11) 0.0299(4) Uani 1 1 d . . . . .
H6_3 H 0.829742 0.278527 0.166755 0.036 Uiso 1 1 calc R U . . .
C7_3 C 0.60040(12) 0.42912(12) 0.31682(10) 0.0257(3) Uani 1 1 d . . . . .
H7_3 H 0.614675 0.384161 0.356238 0.031 Uiso 1 1 calc R U . . .
C8_3 C 0.60707(17) 0.52724(15) 0.36681(15) 0.0483(6) Uani 1 1 d . . . . .
H8A_3 H 0.564760 0.519109 0.406357 0.072 Uiso 1 1 calc R U . . .
H8B_3 H 0.584616 0.570281 0.329966 0.072 Uiso 1 1 calc R U . . .
H8C_3 H 0.676188 0.556191 0.396629 0.072 Uiso 1 1 calc R U . . .
C9_3 C 0.49878(15) 0.38480(19) 0.26213(14) 0.0519(6) Uani 1 1 d . . . . .
H9A_3 H 0.449428 0.377293 0.295921 0.078 Uiso 1 1 calc R U . . .
H9B_3 H 0.497910 0.320650 0.231970 0.078 Uiso 1 1 calc R U . . .
H9C_3 H 0.482692 0.427531 0.222827 0.078 Uiso 1 1 calc R U . . .
C10_3 C 0.95179(14) 0.38899(17) 0.22478(14) 0.0443(5) Uani 1 1 d . . . . .
H10A_3 H 0.999830 0.354949 0.206935 0.066 Uiso 1 1 calc R U . . .
H10B_3 H 0.946410 0.378311 0.280290 0.066 Uiso 1 1 calc R U . . .
H10C_3 H 0.974310 0.459104 0.225428 0.066 Uiso 1 1 calc R U . . .
C11_3 C 0.85301(17) 0.36044(16) 0.07709(13) 0.0433(5) Uani 1 1 d . . . . .
H11A_3 H 0.895664 0.321066 0.056858 0.065 Uiso 1 1 calc R U . . .
H11B_3 H 0.879216 0.429206 0.074880 0.065 Uiso 1 1 calc R U . . .
H11C_3 H 0.785313 0.337917 0.042457 0.065 Uiso 1 1 calc R U . . .
B1_4 B 0.77702(14) 0.78423(13) 0.45441(12) 0.0230(4) Uani 1 1 d . . . . .
C2_4 C 0.68422(12) 0.77296(11) 0.48627(10) 0.0225(3) Uani 1 1 d . . . . .
C3_4 C 0.73638(12) 0.77913(11) 0.36123(10) 0.0240(3) Uani 1 1 d . . . . .
C4_4 C 0.77795(13) 0.78622(12) 0.29160(10) 0.0266(3) Uani 1 1 d . . . . .
H4_4 H 0.848142 0.798955 0.298664 0.032 Uiso 1 1 calc R U . . .
C5_4 C 0.71848(14) 0.77500(13) 0.21359(11) 0.0306(4) Uani 1 1 d . . . . .
H5_4 H 0.748188 0.780209 0.167827 0.037 Uiso 1 1 calc R U . . .
C6_4 C 0.61497(14) 0.75604(13) 0.20133(11) 0.0318(4) Uani 1 1 d . . . . .
H6_4 H 0.575310 0.746255 0.146915 0.038 Uiso 1 1 calc R U . . .
C7_4 C 0.56854(13) 0.75115(13) 0.26726(11) 0.0291(4) Uani 1 1 d . . . . .
C8_4 C 0.63028(12) 0.76406(11) 0.34600(10) 0.0237(3) Uani 1 1 d . . . . .
N9_4 N 0.60226(10) 0.75850(10) 0.41981(8) 0.0240(3) Uani 1 1 d . . . . .
C10_4 C 0.51090(12) 0.76334(13) 0.44654(11) 0.0281(4) Uani 1 1 d . . . . .
H10A_4 H 0.452834 0.714368 0.410718 0.034 Uiso 1 1 calc R U . . .
H10B_4 H 0.497772 0.829251 0.447944 0.034 Uiso 1 1 calc R U . . .
C11_4 C 0.53619(12) 0.73970(13) 0.53271(11) 0.0279(4) Uani 1 1 d . . . . .
H11A_4 H 0.504328 0.774875 0.570626 0.033 Uiso 1 1 calc R U . . .
H11B_4 H 0.515067 0.668662 0.531873 0.033 Uiso 1 1 calc R U . . .
N12_4 N 0.64498(10) 0.77399(10) 0.55683(8) 0.0246(3) Uani 1 1 d . . . . .
C13_4 C 0.45642(15) 0.73036(17) 0.25152(12) 0.0406(5) Uani 1 1 d . . . . .
H13A_4 H 0.437086 0.784467 0.281602 0.061 Uiso 1 1 calc R U . . .
H13B_4 H 0.431280 0.669735 0.270406 0.061 Uiso 1 1 calc R U . . .
H13C_4 H 0.428196 0.723386 0.192331 0.061 Uiso 1 1 calc R U . . .
C1_5 C 0.69366(12) 0.77433(12) 0.63970(10) 0.0248(3) Uani 1 1 d . . . . .
C2_5 C 0.68638(12) 0.84958(12) 0.70091(10) 0.0261(3) Uani 1 1 d . . . . .
C3_5 C 0.72615(13) 0.84808(13) 0.78327(11) 0.0293(4) Uani 1 1 d . . . . .
H3_5 H 0.721635 0.898024 0.824848 0.035 Uiso 1 1 calc R U . . .
C4_5 C 0.77203(14) 0.77549(14) 0.80576(11) 0.0320(4) Uani 1 1 d . . . . .
H4_5 H 0.798017 0.775228 0.862307 0.038 Uiso 1 1 calc R U . . .
C5_5 C 0.77993(13) 0.70312(13) 0.74548(11) 0.0298(4) Uani 1 1 d . . . . .
H5_5 H 0.812812 0.654181 0.761283 0.036 Uiso 1 1 calc R U . . .
C6_5 C 0.74064(12) 0.70036(12) 0.66183(10) 0.0267(4) Uani 1 1 d . . . . .
C7_5 C 0.74340(13) 0.61442(12) 0.59851(11) 0.0279(4) Uani 1 1 d . . . . .
H7_5 H 0.737503 0.635625 0.543704 0.034 Uiso 1 1 calc R U . . .
C8_5 C 0.63755(13) 0.93174(13) 0.67992(11) 0.0288(4) Uani 1 1 d . . . . .
H8_5 H 0.612777 0.920685 0.618690 0.035 Uiso 1 1 calc R U . . .
C9_5 C 0.71204(14) 1.03124(13) 0.70669(12) 0.0338(4) Uani 1 1 d . . . . .
H9A_5 H 0.677806 1.082877 0.694528 0.051 Uiso 1 1 calc R U . . .
H9B_5 H 0.765044 1.032858 0.676624 0.051 Uiso 1 1 calc R U . . .
H9C_5 H 0.740961 1.041664 0.766051 0.051 Uiso 1 1 calc R U . . .
C10_5 C 0.54804(14) 0.93264(15) 0.71917(12) 0.0364(4) Uani 1 1 d . . . . .
H10A_5 H 0.515058 0.982905 0.700812 0.055 Uiso 1 1 calc R U . . .
H10B_5 H 0.571059 0.947001 0.779364 0.055 Uiso 1 1 calc R U . . .
H10C_5 H 0.500947 0.868607 0.702349 0.055 Uiso 1 1 calc R U . . .
C11_5 C 0.83959(14) 0.58060(14) 0.61785(12) 0.0343(4) Uani 1 1 d . . . . .
H11A_5 H 0.838679 0.527612 0.573864 0.051 Uiso 1 1 calc R U . . .
H11B_5 H 0.845779 0.557063 0.670425 0.051 Uiso 1 1 calc R U . . .
H11C_5 H 0.896263 0.635346 0.621708 0.051 Uiso 1 1 calc R U . . .
C12_5 C 0.65455(14) 0.52869(14) 0.59166(13) 0.0372(4) Uani 1 1 d . . . . .
H12A_5 H 0.656348 0.474411 0.549967 0.056 Uiso 1 1 calc R U . . .
H12B_5 H 0.592516 0.549443 0.575562 0.056 Uiso 1 1 calc R U . . .
H12C_5 H 0.657991 0.507423 0.645068 0.056 Uiso 1 1 calc R U . . .
C1_6 C 0.88664(12) 0.79089(11) 0.49865(10) 0.0232(3) Uani 1 1 d . . . . .
N2_6 N 0.94082(10) 0.84772(10) 0.57170(9) 0.0246(3) Uani 1 1 d . . . . .
C3_6 C 1.03588(13) 0.83158(13) 0.58916(11) 0.0299(4) Uani 1 1 d . . . . .
H3_6 H 1.087469 0.862238 0.636435 0.036 Uiso 1 1 calc R U . . .
C4_6 C 1.04165(12) 0.76471(13) 0.52706(11) 0.0289(4) Uani 1 1 d . . . . .
H4_6 H 1.097808 0.739215 0.522084 0.035 Uiso 1 1 calc R U . . .
N5_6 N 0.95000(10) 0.74014(10) 0.47172(9) 0.0246(3) Uani 1 1 d . . . . .
C6_6 C 0.92409(13) 0.66344(12) 0.39755(10) 0.0260(3) Uani 1 1 d . . . . .
H6_6 H 0.855547 0.661831 0.366293 0.031 Uiso 1 1 calc R U . . .
C7_6 C 0.90906(13) 0.92726(12) 0.61696(10) 0.0268(4) Uani 1 1 d . . . . .
H7_6 H 0.834688 0.910331 0.604626 0.032 Uiso 1 1 calc R U . . .
C8_6 C 0.94721(15) 0.93544(15) 0.70898(11) 0.0369(4) Uani 1 1 d . . . . .
H8A_6 H 0.918156 0.981989 0.738668 0.055 Uiso 1 1 calc R U . . .
H8B_6 H 1.019869 0.958332 0.723337 0.055 Uiso 1 1 calc R U . . .
H8C_6 H 0.928283 0.871295 0.724453 0.055 Uiso 1 1 calc R U . . .
C9_6 C 0.94288(15) 1.02239(13) 0.58704(13) 0.0361(4) Uani 1 1 d . . . . .
H9A_6 H 0.918151 1.073922 0.615123 0.054 Uiso 1 1 calc R U . . .
H9B_6 H 0.916518 1.013420 0.527391 0.054 Uiso 1 1 calc R U . . .
H9C_6 H 1.015752 1.041066 0.599352 0.054 Uiso 1 1 calc R U . . .
C10_6 C 0.99575(14) 0.68718(14) 0.34203(12) 0.0337(4) Uani 1 1 d . . . . .
H10A_6 H 0.973235 0.639942 0.290225 0.051 Uiso 1 1 calc R U . . .
H10B_6 H 1.062507 0.683696 0.369842 0.051 Uiso 1 1 calc R U . . .
H10C_6 H 0.997582 0.753185 0.330334 0.051 Uiso 1 1 calc R U . . .
C11_6 C 0.92367(16) 0.56400(13) 0.42157(12) 0.0367(4) Uani 1 1 d . . . . .
H11A_6 H 0.902900 0.513555 0.371770 0.055 Uiso 1 1 calc R U . . .
H11B_6 H 0.877124 0.550723 0.457226 0.055 Uiso 1 1 calc R U . . .
H11C_6 H 0.990696 0.563586 0.451195 0.055 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 C2_1 1.491(2) . ?
B1_1 C3_1 1.545(2) . ?
B1_1 C1_3 1.552(2) . ?
C2_1 N9_1 1.401(2) . ?
C2_1 N12_1 1.408(2) . ?
C3_1 C4_1 1.412(2) . ?
C3_1 C8_1 1.432(2) . ?
C4_1 C5_1 1.385(2) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.398(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.397(2) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.402(2) . ?
C7_1 C13_1 1.506(2) . ?
C8_1 N9_1 1.385(2) . ?
N9_1 C10_1 1.458(2) . ?
C10_1 C11_1 1.518(2) . ?
C10_1 H10A_1 0.9900 . ?
C10_1 H10B_1 0.9900 . ?
C11_1 N12_1 1.476(2) . ?
C11_1 H11A_1 0.9900 . ?
C11_1 H11B_1 0.9900 . ?
N12_1 C1_2 1.422(2) . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
C1_2 C6_2 1.409(2) . ?
C1_2 C2_2 1.417(2) . ?
C2_2 C3_2 1.391(2) . ?
C2_2 C8_2 1.517(3) . ?
C3_2 C4_2 1.380(3) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.382(3) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.397(2) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.524(2) . ?
C7_2 C12_2 1.525(3) . ?
C7_2 C11_2 1.529(3) . ?
C7_2 H7_2 1.0000 . ?
C8_2 C9_2 1.537(3) . ?
C8_2 C10_2 1.537(3) . ?
C8_2 H8_2 1.0000 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C1_3 N2_3 1.362(2) . ?
C1_3 N5_3 1.367(2) . ?
N2_3 C3_3 1.387(2) . ?
N2_3 C7_3 1.484(2) . ?
C3_3 C4_3 1.344(3) . ?
C3_3 H3_3 0.9500 . ?
C4_3 N5_3 1.381(2) . ?
C4_3 H4_3 0.9500 . ?
N5_3 C6_3 1.473(2) . ?
C6_3 C10_3 1.513(3) . ?
C6_3 C11_3 1.520(3) . ?
C6_3 H6_3 1.0000 . ?
C7_3 C9_3 1.502(3) . ?
C7_3 C8_3 1.506(2) . ?
C7_3 H7_3 1.0000 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
C11_3 H11A_3 0.9800 . ?
C11_3 H11B_3 0.9800 . ?
C11_3 H11C_3 0.9800 . ?
B1_4 C2_4 1.497(2) . ?
B1_4 C3_4 1.545(2) . ?
B1_4 C1_6 1.557(2) . ?
C2_4 N9_4 1.400(2) . ?
C2_4 N12_4 1.404(2) . ?
C3_4 C4_4 1.415(2) . ?
C3_4 C8_4 1.434(2) . ?
C4_4 C5_4 1.381(2) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.398(3) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C7_4 1.397(3) . ?
C6_4 H6_4 0.9500 . ?
C7_4 C8_4 1.401(2) . ?
C7_4 C13_4 1.511(3) . ?
C8_4 N9_4 1.382(2) . ?
N9_4 C10_4 1.458(2) . ?
C10_4 C11_4 1.521(2) . ?
C10_4 H10A_4 0.9900 . ?
C10_4 H10B_4 0.9900 . ?
C11_4 N12_4 1.468(2) . ?
C11_4 H11A_4 0.9900 . ?
C11_4 H11B_4 0.9900 . ?
N12_4 C1_5 1.426(2) . ?
C13_4 H13A_4 0.9800 . ?
C13_4 H13B_4 0.9800 . ?
C13_4 H13C_4 0.9800 . ?
C1_5 C6_5 1.406(2) . ?
C1_5 C2_5 1.418(2) . ?
C2_5 C3_5 1.393(2) . ?
C2_5 C8_5 1.519(2) . ?
C3_5 C4_5 1.381(3) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.384(2) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.399(2) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C7_5 1.524(2) . ?
C7_5 C11_5 1.521(3) . ?
C7_5 C12_5 1.533(2) . ?
C7_5 H7_5 1.0000 . ?
C8_5 C9_5 1.531(3) . ?
C8_5 C10_5 1.538(2) . ?
C8_5 H8_5 1.0000 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 0.9800 . ?
C10_5 H10A_5 0.9800 . ?
C10_5 H10B_5 0.9800 . ?
C10_5 H10C_5 0.9800 . ?
C11_5 H11A_5 0.9800 . ?
C11_5 H11B_5 0.9800 . ?
C11_5 H11C_5 0.9800 . ?
C12_5 H12A_5 0.9800 . ?
C12_5 H12B_5 0.9800 . ?
C12_5 H12C_5 0.9800 . ?
C1_6 N2_6 1.364(2) . ?
C1_6 N5_6 1.365(2) . ?
N2_6 C3_6 1.388(2) . ?
N2_6 C7_6 1.475(2) . ?
C3_6 C4_6 1.343(2) . ?
C3_6 H3_6 0.9500 . ?
C4_6 N5_6 1.384(2) . ?
C4_6 H4_6 0.9500 . ?
N5_6 C6_6 1.476(2) . ?
C6_6 C11_6 1.520(2) . ?
C6_6 C10_6 1.524(2) . ?
C6_6 H6_6 1.0000 . ?
C7_6 C8_6 1.515(2) . ?
C7_6 C9_6 1.523(2) . ?
C7_6 H7_6 1.0000 . ?
C8_6 H8A_6 0.9800 . ?
C8_6 H8B_6 0.9800 . ?
C8_6 H8C_6 0.9800 . ?
C9_6 H9A_6 0.9800 . ?
C9_6 H9B_6 0.9800 . ?
C9_6 H9C_6 0.9800 . ?
C10_6 H10A_6 0.9800 . ?
C10_6 H10B_6 0.9800 . ?
C10_6 H10C_6 0.9800 . ?
C11_6 H11A_6 0.9800 . ?
C11_6 H11B_6 0.9800 . ?
C11_6 H11C_6 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2_1 B1_1 C3_1 102.42(14) . . ?
C2_1 B1_1 C1_3 131.18(16) . . ?
C3_1 B1_1 C1_3 126.26(15) . . ?
N9_1 C2_1 N12_1 105.43(13) . . ?
N9_1 C2_1 B1_1 108.74(14) . . ?
N12_1 C2_1 B1_1 145.80(15) . . ?
C4_1 C3_1 C8_1 116.18(14) . . ?
C4_1 C3_1 B1_1 135.56(15) . . ?
C8_1 C3_1 B1_1 108.19(14) . . ?
C5_1 C4_1 C3_1 121.10(15) . . ?
C5_1 C4_1 H4_1 119.4 . . ?
C3_1 C4_1 H4_1 119.4 . . ?
C4_1 C5_1 C6_1 120.44(15) . . ?
C4_1 C5_1 H5_1 119.8 . . ?
C6_1 C5_1 H5_1 119.8 . . ?
C7_1 C6_1 C5_1 121.90(15) . . ?
C7_1 C6_1 H6_1 119.0 . . ?
C5_1 C6_1 H6_1 119.0 . . ?
C6_1 C7_1 C8_1 116.44(15) . . ?
C6_1 C7_1 C13_1 120.02(15) . . ?
C8_1 C7_1 C13_1 123.52(15) . . ?
N9_1 C8_1 C7_1 127.95(15) . . ?
N9_1 C8_1 C3_1 108.19(14) . . ?
C7_1 C8_1 C3_1 123.85(15) . . ?
C8_1 N9_1 C2_1 112.38(13) . . ?
C8_1 N9_1 C10_1 133.44(14) . . ?
C2_1 N9_1 C10_1 112.65(13) . . ?
N9_1 C10_1 C11_1 100.31(13) . . ?
N9_1 C10_1 H10A_1 111.7 . . ?
C11_1 C10_1 H10A_1 111.7 . . ?
N9_1 C10_1 H10B_1 111.7 . . ?
C11_1 C10_1 H10B_1 111.7 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
N12_1 C11_1 C10_1 103.04(13) . . ?
N12_1 C11_1 H11A_1 111.2 . . ?
C10_1 C11_1 H11A_1 111.2 . . ?
N12_1 C11_1 H11B_1 111.2 . . ?
C10_1 C11_1 H11B_1 111.2 . . ?
H11A_1 C11_1 H11B_1 109.1 . . ?
C2_1 N12_1 C1_2 129.94(14) . . ?
C2_1 N12_1 C11_1 109.02(13) . . ?
C1_2 N12_1 C11_1 118.09(13) . . ?
C7_1 C13_1 H13A_1 109.5 . . ?
C7_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C7_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
C6_2 C1_2 C2_2 119.84(15) . . ?
C6_2 C1_2 N12_1 122.69(15) . . ?
C2_2 C1_2 N12_1 117.33(15) . . ?
C3_2 C2_2 C1_2 119.08(17) . . ?
C3_2 C2_2 C8_2 118.62(16) . . ?
C1_2 C2_2 C8_2 122.30(15) . . ?
C4_2 C3_2 C2_2 121.40(17) . . ?
C4_2 C3_2 H3_2 119.3 . . ?
C2_2 C3_2 H3_2 119.3 . . ?
C3_2 C4_2 C5_2 119.29(17) . . ?
C3_2 C4_2 H4_2 120.4 . . ?
C5_2 C4_2 H4_2 120.4 . . ?
C4_2 C5_2 C6_2 121.84(18) . . ?
C4_2 C5_2 H5_2 119.1 . . ?
C6_2 C5_2 H5_2 119.1 . . ?
C5_2 C6_2 C1_2 118.53(16) . . ?
C5_2 C6_2 C7_2 118.36(16) . . ?
C1_2 C6_2 C7_2 122.98(15) . . ?
C6_2 C7_2 C12_2 109.56(15) . . ?
C6_2 C7_2 C11_2 112.05(16) . . ?
C12_2 C7_2 C11_2 110.19(17) . . ?
C6_2 C7_2 H7_2 108.3 . . ?
C12_2 C7_2 H7_2 108.3 . . ?
C11_2 C7_2 H7_2 108.3 . . ?
C2_2 C8_2 C9_2 111.55(16) . . ?
C2_2 C8_2 C10_2 111.85(15) . . ?
C9_2 C8_2 C10_2 109.34(16) . . ?
C2_2 C8_2 H8_2 108.0 . . ?
C9_2 C8_2 H8_2 108.0 . . ?
C10_2 C8_2 H8_2 108.0 . . ?
C8_2 C9_2 H9A_2 109.5 . . ?
C8_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C8_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C8_2 C10_2 H10A_2 109.5 . . ?
C8_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C8_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C7_2 C11_2 H11A_2 109.5 . . ?
C7_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
C7_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
C7_2 C12_2 H12A_2 109.5 . . ?
C7_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C7_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
N2_3 C1_3 N5_3 104.85(14) . . ?
N2_3 C1_3 B1_1 126.80(14) . . ?
N5_3 C1_3 B1_1 128.28(15) . . ?
C1_3 N2_3 C3_3 110.59(14) . . ?
C1_3 N2_3 C7_3 124.63(13) . . ?
C3_3 N2_3 C7_3 124.35(14) . . ?
C4_3 C3_3 N2_3 106.74(16) . . ?
C4_3 C3_3 H3_3 126.6 . . ?
N2_3 C3_3 H3_3 126.6 . . ?
C3_3 C4_3 N5_3 107.67(15) . . ?
C3_3 C4_3 H4_3 126.2 . . ?
N5_3 C4_3 H4_3 126.2 . . ?
C1_3 N5_3 C4_3 110.14(14) . . ?
C1_3 N5_3 C6_3 123.78(14) . . ?
C4_3 N5_3 C6_3 125.30(14) . . ?
N5_3 C6_3 C10_3 109.62(14) . . ?
N5_3 C6_3 C11_3 110.69(16) . . ?
C10_3 C6_3 C11_3 113.20(16) . . ?
N5_3 C6_3 H6_3 107.7 . . ?
C10_3 C6_3 H6_3 107.7 . . ?
C11_3 C6_3 H6_3 107.7 . . ?
N2_3 C7_3 C9_3 110.65(14) . . ?
N2_3 C7_3 C8_3 110.28(14) . . ?
C9_3 C7_3 C8_3 112.65(17) . . ?
N2_3 C7_3 H7_3 107.7 . . ?
C9_3 C7_3 H7_3 107.7 . . ?
C8_3 C7_3 H7_3 107.7 . . ?
C7_3 C8_3 H8A_3 109.5 . . ?
C7_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C7_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C7_3 C9_3 H9A_3 109.5 . . ?
C7_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C7_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C6_3 C10_3 H10A_3 109.5 . . ?
C6_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
C6_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
C6_3 C11_3 H11A_3 109.5 . . ?
C6_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11B_3 109.5 . . ?
C6_3 C11_3 H11C_3 109.5 . . ?
H11A_3 C11_3 H11C_3 109.5 . . ?
H11B_3 C11_3 H11C_3 109.5 . . ?
C2_4 B1_4 C3_4 102.13(14) . . ?
C2_4 B1_4 C1_6 131.01(15) . . ?
C3_4 B1_4 C1_6 126.69(15) . . ?
N9_4 C2_4 N12_4 105.49(13) . . ?
N9_4 C2_4 B1_4 108.95(14) . . ?
N12_4 C2_4 B1_4 145.51(15) . . ?
C4_4 C3_4 C8_4 115.97(15) . . ?
C4_4 C3_4 B1_4 135.87(16) . . ?
C8_4 C3_4 B1_4 108.16(14) . . ?
C5_4 C4_4 C3_4 121.29(16) . . ?
C5_4 C4_4 H4_4 119.4 . . ?
C3_4 C4_4 H4_4 119.4 . . ?
C4_4 C5_4 C6_4 120.61(16) . . ?
C4_4 C5_4 H5_4 119.7 . . ?
C6_4 C5_4 H5_4 119.7 . . ?
C7_4 C6_4 C5_4 121.50(17) . . ?
C7_4 C6_4 H6_4 119.3 . . ?
C5_4 C6_4 H6_4 119.3 . . ?
C6_4 C7_4 C8_4 116.97(16) . . ?
C6_4 C7_4 C13_4 119.95(16) . . ?
C8_4 C7_4 C13_4 123.07(16) . . ?
N9_4 C8_4 C7_4 127.84(16) . . ?
N9_4 C8_4 C3_4 108.47(14) . . ?
C7_4 C8_4 C3_4 123.57(15) . . ?
C8_4 N9_4 C2_4 112.20(13) . . ?
C8_4 N9_4 C10_4 133.64(14) . . ?
C2_4 N9_4 C10_4 112.39(13) . . ?
N9_4 C10_4 C11_4 100.83(13) . . ?
N9_4 C10_4 H10A_4 111.6 . . ?
C11_4 C10_4 H10A_4 111.6 . . ?
N9_4 C10_4 H10B_4 111.6 . . ?
C11_4 C10_4 H10B_4 111.6 . . ?
H10A_4 C10_4 H10B_4 109.4 . . ?
N12_4 C11_4 C10_4 102.95(13) . . ?
N12_4 C11_4 H11A_4 111.2 . . ?
C10_4 C11_4 H11A_4 111.2 . . ?
N12_4 C11_4 H11B_4 111.2 . . ?
C10_4 C11_4 H11B_4 111.2 . . ?
H11A_4 C11_4 H11B_4 109.1 . . ?
C2_4 N12_4 C1_5 128.96(14) . . ?
C2_4 N12_4 C11_4 109.92(13) . . ?
C1_5 N12_4 C11_4 118.11(13) . . ?
C7_4 C13_4 H13A_4 109.5 . . ?
C7_4 C13_4 H13B_4 109.5 . . ?
H13A_4 C13_4 H13B_4 109.5 . . ?
C7_4 C13_4 H13C_4 109.5 . . ?
H13A_4 C13_4 H13C_4 109.5 . . ?
H13B_4 C13_4 H13C_4 109.5 . . ?
C6_5 C1_5 C2_5 120.60(15) . . ?
C6_5 C1_5 N12_4 122.49(15) . . ?
C2_5 C1_5 N12_4 116.74(15) . . ?
C3_5 C2_5 C1_5 118.53(16) . . ?
C3_5 C2_5 C8_5 118.97(15) . . ?
C1_5 C2_5 C8_5 122.50(15) . . ?
C4_5 C3_5 C2_5 121.37(16) . . ?
C4_5 C3_5 H3_5 119.3 . . ?
C2_5 C3_5 H3_5 119.3 . . ?
C3_5 C4_5 C5_5 119.65(17) . . ?
C3_5 C4_5 H4_5 120.2 . . ?
C5_5 C4_5 H4_5 120.2 . . ?
C4_5 C5_5 C6_5 121.53(17) . . ?
C4_5 C5_5 H5_5 119.2 . . ?
C6_5 C5_5 H5_5 119.2 . . ?
C5_5 C6_5 C1_5 118.30(15) . . ?
C5_5 C6_5 C7_5 119.46(16) . . ?
C1_5 C6_5 C7_5 122.10(15) . . ?
C11_5 C7_5 C6_5 112.99(15) . . ?
C11_5 C7_5 C12_5 109.59(15) . . ?
C6_5 C7_5 C12_5 110.22(14) . . ?
C11_5 C7_5 H7_5 108.0 . . ?
C6_5 C7_5 H7_5 108.0 . . ?
C12_5 C7_5 H7_5 108.0 . . ?
C2_5 C8_5 C9_5 111.38(15) . . ?
C2_5 C8_5 C10_5 111.57(15) . . ?
C9_5 C8_5 C10_5 109.78(15) . . ?
C2_5 C8_5 H8_5 108.0 . . ?
C9_5 C8_5 H8_5 108.0 . . ?
C10_5 C8_5 H8_5 108.0 . . ?
C8_5 C9_5 H9A_5 109.5 . . ?
C8_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
C8_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?
C8_5 C10_5 H10A_5 109.5 . . ?
C8_5 C10_5 H10B_5 109.5 . . ?
H10A_5 C10_5 H10B_5 109.5 . . ?
C8_5 C10_5 H10C_5 109.5 . . ?
H10A_5 C10_5 H10C_5 109.5 . . ?
H10B_5 C10_5 H10C_5 109.5 . . ?
C7_5 C11_5 H11A_5 109.5 . . ?
C7_5 C11_5 H11B_5 109.5 . . ?
H11A_5 C11_5 H11B_5 109.5 . . ?
C7_5 C11_5 H11C_5 109.5 . . ?
H11A_5 C11_5 H11C_5 109.5 . . ?
H11B_5 C11_5 H11C_5 109.5 . . ?
C7_5 C12_5 H12A_5 109.5 . . ?
C7_5 C12_5 H12B_5 109.5 . . ?
H12A_5 C12_5 H12B_5 109.5 . . ?
C7_5 C12_5 H12C_5 109.5 . . ?
H12A_5 C12_5 H12C_5 109.5 . . ?
H12B_5 C12_5 H12C_5 109.5 . . ?
N2_6 C1_6 N5_6 104.74(14) . . ?
N2_6 C1_6 B1_4 128.45(15) . . ?
N5_6 C1_6 B1_4 126.81(14) . . ?
C1_6 N2_6 C3_6 110.12(14) . . ?
C1_6 N2_6 C7_6 124.27(14) . . ?
C3_6 N2_6 C7_6 124.70(14) . . ?
C4_6 C3_6 N2_6 107.56(15) . . ?
C4_6 C3_6 H3_6 126.2 . . ?
N2_6 C3_6 H3_6 126.2 . . ?
C3_6 C4_6 N5_6 106.77(15) . . ?
C3_6 C4_6 H4_6 126.6 . . ?
N5_6 C4_6 H4_6 126.6 . . ?
C1_6 N5_6 C4_6 110.81(14) . . ?
C1_6 N5_6 C6_6 125.66(14) . . ?
C4_6 N5_6 C6_6 123.36(14) . . ?
N5_6 C6_6 C11_6 110.54(14) . . ?
N5_6 C6_6 C10_6 110.31(13) . . ?
C11_6 C6_6 C10_6 111.25(15) . . ?
N5_6 C6_6 H6_6 108.2 . . ?
C11_6 C6_6 H6_6 108.2 . . ?
C10_6 C6_6 H6_6 108.2 . . ?
N2_6 C7_6 C8_6 110.10(15) . . ?
N2_6 C7_6 C9_6 110.05(14) . . ?
C8_6 C7_6 C9_6 112.53(15) . . ?
N2_6 C7_6 H7_6 108.0 . . ?
C8_6 C7_6 H7_6 108.0 . . ?
C9_6 C7_6 H7_6 108.0 . . ?
C7_6 C8_6 H8A_6 109.5 . . ?
C7_6 C8_6 H8B_6 109.5 . . ?
H8A_6 C8_6 H8B_6 109.5 . . ?
C7_6 C8_6 H8C_6 109.5 . . ?
H8A_6 C8_6 H8C_6 109.5 . . ?
H8B_6 C8_6 H8C_6 109.5 . . ?
C7_6 C9_6 H9A_6 109.5 . . ?
C7_6 C9_6 H9B_6 109.5 . . ?
H9A_6 C9_6 H9B_6 109.5 . . ?
C7_6 C9_6 H9C_6 109.5 . . ?
H9A_6 C9_6 H9C_6 109.5 . . ?
H9B_6 C9_6 H9C_6 109.5 . . ?
C6_6 C10_6 H10A_6 109.5 . . ?
C6_6 C10_6 H10B_6 109.5 . . ?
H10A_6 C10_6 H10B_6 109.5 . . ?
C6_6 C10_6 H10C_6 109.5 . . ?
H10A_6 C10_6 H10C_6 109.5 . . ?
H10B_6 C10_6 H10C_6 109.5 . . ?
C6_6 C11_6 H11A_6 109.5 . . ?
C6_6 C11_6 H11B_6 109.5 . . ?
H11A_6 C11_6 H11B_6 109.5 . . ?
C6_6 C11_6 H11C_6 109.5 . . ?
H11A_6 C11_6 H11C_6 109.5 . . ?
H11B_6 C11_6 H11C_6 109.5 . . ?

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
C3_1 B1_1 C2_1 N9_1 2.63(17) . . . . ?
C1_3 B1_1 C2_1 N9_1 -173.18(17) . . . . ?
C3_1 B1_1 C2_1 N12_1 -174.8(2) . . . . ?
C1_3 B1_1 C2_1 N12_1 9.4(4) . . . . ?
C2_1 B1_1 C3_1 C4_1 175.36(18) . . . . ?
C1_3 B1_1 C3_1 C4_1 -8.5(3) . . . . ?
C2_1 B1_1 C3_1 C8_1 -1.32(18) . . . . ?
C1_3 B1_1 C3_1 C8_1 174.77(16) . . . . ?
C8_1 C3_1 C4_1 C5_1 -1.9(2) . . . . ?
B1_1 C3_1 C4_1 C5_1 -178.38(18) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.2(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 0.8(3) . . . . ?
C5_1 C6_1 C7_1 C8_1 0.8(2) . . . . ?
C5_1 C6_1 C7_1 C13_1 -177.64(16) . . . . ?
C6_1 C7_1 C8_1 N9_1 178.73(16) . . . . ?
C13_1 C7_1 C8_1 N9_1 -2.9(3) . . . . ?
C6_1 C7_1 C8_1 C3_1 -3.2(2) . . . . ?
C13_1 C7_1 C8_1 C3_1 175.22(16) . . . . ?
C4_1 C3_1 C8_1 N9_1 -177.88(14) . . . . ?
B1_1 C3_1 C8_1 N9_1 -0.46(18) . . . . ?
C4_1 C3_1 C8_1 C7_1 3.7(2) . . . . ?
B1_1 C3_1 C8_1 C7_1 -178.87(15) . . . . ?
C7_1 C8_1 N9_1 C2_1 -179.40(16) . . . . ?
C3_1 C8_1 N9_1 C2_1 2.28(18) . . . . ?
C7_1 C8_1 N9_1 C10_1 -14.9(3) . . . . ?
C3_1 C8_1 N9_1 C10_1 166.76(16) . . . . ?
N12_1 C2_1 N9_1 C8_1 175.31(13) . . . . ?
B1_1 C2_1 N9_1 C8_1 -3.20(19) . . . . ?
N12_1 C2_1 N9_1 C10_1 7.46(18) . . . . ?
B1_1 C2_1 N9_1 C10_1 -171.04(14) . . . . ?
C8_1 N9_1 C10_1 C11_1 171.76(16) . . . . ?
C2_1 N9_1 C10_1 C11_1 -23.80(17) . . . . ?
N9_1 C10_1 C11_1 N12_1 29.56(16) . . . . ?
N9_1 C2_1 N12_1 C1_2 173.12(15) . . . . ?
B1_1 C2_1 N12_1 C1_2 -9.4(4) . . . . ?
N9_1 C2_1 N12_1 C11_1 13.34(18) . . . . ?
B1_1 C2_1 N12_1 C11_1 -169.2(2) . . . . ?
C10_1 C11_1 N12_1 C2_1 -27.75(18) . . . . ?
C10_1 C11_1 N12_1 C1_2 169.74(14) . . . . ?
C2_1 N12_1 C1_2 C6_2 -57.3(2) . . . . ?
C11_1 N12_1 C1_2 C6_2 100.91(19) . . . . ?
C2_1 N12_1 C1_2 C2_2 126.85(18) . . . . ?
C11_1 N12_1 C1_2 C2_2 -74.9(2) . . . . ?
C6_2 C1_2 C2_2 C3_2 -1.4(2) . . . . ?
N12_1 C1_2 C2_2 C3_2 174.56(15) . . . . ?
C6_2 C1_2 C2_2 C8_2 178.23(16) . . . . ?
N12_1 C1_2 C2_2 C8_2 -5.8(2) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.9(3) . . . . ?
C8_2 C2_2 C3_2 C4_2 -178.66(17) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.5(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 -1.6(3) . . . . ?
C4_2 C5_2 C6_2 C1_2 1.1(3) . . . . ?
C4_2 C5_2 C6_2 C7_2 -174.85(17) . . . . ?
C2_2 C1_2 C6_2 C5_2 0.4(2) . . . . ?
N12_1 C1_2 C6_2 C5_2 -175.35(15) . . . . ?
C2_2 C1_2 C6_2 C7_2 176.15(15) . . . . ?
N12_1 C1_2 C6_2 C7_2 0.4(2) . . . . ?
C5_2 C6_2 C7_2 C12_2 76.9(2) . . . . ?
C1_2 C6_2 C7_2 C12_2 -98.9(2) . . . . ?
C5_2 C6_2 C7_2 C11_2 -45.7(2) . . . . ?
C1_2 C6_2 C7_2 C11_2 138.46(17) . . . . ?
C3_2 C2_2 C8_2 C9_2 59.2(2) . . . . ?
C1_2 C2_2 C8_2 C9_2 -120.42(18) . . . . ?
C3_2 C2_2 C8_2 C10_2 -63.6(2) . . . . ?
C1_2 C2_2 C8_2 C10_2 116.77(18) . . . . ?
C2_1 B1_1 C1_3 N2_3 135.44(19) . . . . ?
C3_1 B1_1 C1_3 N2_3 -39.5(3) . . . . ?
C2_1 B1_1 C1_3 N5_3 -48.2(3) . . . . ?
C3_1 B1_1 C1_3 N5_3 136.91(18) . . . . ?
N5_3 C1_3 N2_3 C3_3 -0.56(18) . . . . ?
B1_1 C1_3 N2_3 C3_3 176.51(16) . . . . ?
N5_3 C1_3 N2_3 C7_3 172.13(14) . . . . ?
B1_1 C1_3 N2_3 C7_3 -10.8(3) . . . . ?
C1_3 N2_3 C3_3 C4_3 0.2(2) . . . . ?
C7_3 N2_3 C3_3 C4_3 -172.54(15) . . . . ?
N2_3 C3_3 C4_3 N5_3 0.3(2) . . . . ?
N2_3 C1_3 N5_3 C4_3 0.74(19) . . . . ?
B1_1 C1_3 N5_3 C4_3 -176.27(16) . . . . ?
N2_3 C1_3 N5_3 C6_3 171.07(15) . . . . ?
B1_1 C1_3 N5_3 C6_3 -5.9(3) . . . . ?
C3_3 C4_3 N5_3 C1_3 -0.7(2) . . . . ?
C3_3 C4_3 N5_3 C6_3 -170.81(16) . . . . ?
C1_3 N5_3 C6_3 C10_3 -87.8(2) . . . . ?
C4_3 N5_3 C6_3 C10_3 81.1(2) . . . . ?
C1_3 N5_3 C6_3 C11_3 146.64(16) . . . . ?
C4_3 N5_3 C6_3 C11_3 -44.5(2) . . . . ?
C1_3 N2_3 C7_3 C9_3 -87.3(2) . . . . ?
C3_3 N2_3 C7_3 C9_3 84.4(2) . . . . ?
C1_3 N2_3 C7_3 C8_3 147.35(18) . . . . ?
C3_3 N2_3 C7_3 C8_3 -41.0(2) . . . . ?
C3_4 B1_4 C2_4 N9_4 2.64(17) . . . . ?
C1_6 B1_4 C2_4 N9_4 -172.71(16) . . . . ?
C3_4 B1_4 C2_4 N12_4 -174.2(2) . . . . ?
C1_6 B1_4 C2_4 N12_4 10.4(4) . . . . ?
C2_4 B1_4 C3_4 C4_4 178.26(18) . . . . ?
C1_6 B1_4 C3_4 C4_4 -6.1(3) . . . . ?
C2_4 B1_4 C3_4 C8_4 -1.23(17) . . . . ?
C1_6 B1_4 C3_4 C8_4 174.40(15) . . . . ?
C8_4 C3_4 C4_4 C5_4 -2.6(2) . . . . ?
B1_4 C3_4 C4_4 C5_4 177.90(17) . . . . ?
C3_4 C4_4 C5_4 C6_4 -0.1(3) . . . . ?
C4_4 C5_4 C6_4 C7_4 2.2(3) . . . . ?
C5_4 C6_4 C7_4 C8_4 -1.3(3) . . . . ?
C5_4 C6_4 C7_4 C13_4 -179.92(17) . . . . ?
C6_4 C7_4 C8_4 N9_4 -177.09(16) . . . . ?
C13_4 C7_4 C8_4 N9_4 1.5(3) . . . . ?
C6_4 C7_4 C8_4 C3_4 -1.7(2) . . . . ?
C13_4 C7_4 C8_4 C3_4 176.87(17) . . . . ?
C4_4 C3_4 C8_4 N9_4 179.78(14) . . . . ?
B1_4 C3_4 C8_4 N9_4 -0.61(18) . . . . ?
C4_4 C3_4 C8_4 C7_4 3.6(2) . . . . ?
B1_4 C3_4 C8_4 C7_4 -176.78(15) . . . . ?
C7_4 C8_4 N9_4 C2_4 178.40(16) . . . . ?
C3_4 C8_4 N9_4 C2_4 2.44(18) . . . . ?
C7_4 C8_4 N9_4 C10_4 -18.3(3) . . . . ?
C3_4 C8_4 N9_4 C10_4 165.70(16) . . . . ?
N12_4 C2_4 N9_4 C8_4 174.86(13) . . . . ?
B1_4 C2_4 N9_4 C8_4 -3.30(18) . . . . ?
N12_4 C2_4 N9_4 C10_4 7.90(18) . . . . ?
B1_4 C2_4 N9_4 C10_4 -170.27(14) . . . . ?
C8_4 N9_4 C10_4 C11_4 173.84(17) . . . . ?
C2_4 N9_4 C10_4 C11_4 -22.93(17) . . . . ?
N9_4 C10_4 C11_4 N12_4 27.81(16) . . . . ?
N9_4 C2_4 N12_4 C1_5 171.49(15) . . . . ?
B1_4 C2_4 N12_4 C1_5 -11.6(4) . . . . ?
N9_4 C2_4 N12_4 C11_4 11.83(17) . . . . ?
B1_4 C2_4 N12_4 C11_4 -171.2(2) . . . . ?
C10_4 C11_4 N12_4 C2_4 -25.62(18) . . . . ?
C10_4 C11_4 N12_4 C1_5 172.22(14) . . . . ?
C2_4 N12_4 C1_5 C6_5 -58.3(2) . . . . ?
C11_4 N12_4 C1_5 C6_5 99.97(19) . . . . ?
C2_4 N12_4 C1_5 C2_5 126.32(17) . . . . ?
C11_4 N12_4 C1_5 C2_5 -75.42(19) . . . . ?
C6_5 C1_5 C2_5 C3_5 -0.4(2) . . . . ?
N12_4 C1_5 C2_5 C3_5 175.03(14) . . . . ?
C6_5 C1_5 C2_5 C8_5 179.17(15) . . . . ?
N12_4 C1_5 C2_5 C8_5 -5.3(2) . . . . ?
C1_5 C2_5 C3_5 C4_5 0.1(2) . . . . ?
C8_5 C2_5 C3_5 C4_5 -179.52(16) . . . . ?
C2_5 C3_5 C4_5 C5_5 0.8(3) . . . . ?
C3_5 C4_5 C5_5 C6_5 -1.3(3) . . . . ?
C4_5 C5_5 C6_5 C1_5 1.0(2) . . . . ?
C4_5 C5_5 C6_5 C7_5 -174.77(16) . . . . ?
C2_5 C1_5 C6_5 C5_5 -0.1(2) . . . . ?
N12_4 C1_5 C6_5 C5_5 -175.30(15) . . . . ?
C2_5 C1_5 C6_5 C7_5 175.54(15) . . . . ?
N12_4 C1_5 C6_5 C7_5 0.3(2) . . . . ?
C5_5 C6_5 C7_5 C11_5 -39.3(2) . . . . ?
C1_5 C6_5 C7_5 C11_5 145.09(16) . . . . ?
C5_5 C6_5 C7_5 C12_5 83.6(2) . . . . ?
C1_5 C6_5 C7_5 C12_5 -91.93(19) . . . . ?
C3_5 C2_5 C8_5 C9_5 62.3(2) . . . . ?
C1_5 C2_5 C8_5 C9_5 -117.35(17) . . . . ?
C3_5 C2_5 C8_5 C10_5 -60.8(2) . . . . ?
C1_5 C2_5 C8_5 C10_5 119.58(17) . . . . ?
C2_4 B1_4 C1_6 N2_6 -48.0(3) . . . . ?
C3_4 B1_4 C1_6 N2_6 137.67(18) . . . . ?
C2_4 B1_4 C1_6 N5_6 132.19(19) . . . . ?
C3_4 B1_4 C1_6 N5_6 -42.1(3) . . . . ?
N5_6 C1_6 N2_6 C3_6 -0.18(18) . . . . ?
B1_4 C1_6 N2_6 C3_6 179.97(16) . . . . ?
N5_6 C1_6 N2_6 C7_6 169.33(14) . . . . ?
B1_4 C1_6 N2_6 C7_6 -10.5(3) . . . . ?
C1_6 N2_6 C3_6 C4_6 0.1(2) . . . . ?
C7_6 N2_6 C3_6 C4_6 -169.35(15) . . . . ?
N2_6 C3_6 C4_6 N5_6 0.0(2) . . . . ?
N2_6 C1_6 N5_6 C4_6 0.19(18) . . . . ?
B1_4 C1_6 N5_6 C4_6 -179.96(15) . . . . ?
N2_6 C1_6 N5_6 C6_6 175.58(14) . . . . ?
B1_4 C1_6 N5_6 C6_6 -4.6(3) . . . . ?
C3_6 C4_6 N5_6 C1_6 -0.12(19) . . . . ?
C3_6 C4_6 N5_6 C6_6 -175.64(15) . . . . ?
C1_6 N5_6 C6_6 C11_6 -110.34(18) . . . . ?
C4_6 N5_6 C6_6 C11_6 64.5(2) . . . . ?
C1_6 N5_6 C6_6 C10_6 126.20(17) . . . . ?
C4_6 N5_6 C6_6 C10_6 -59.0(2) . . . . ?
C1_6 N2_6 C7_6 C8_6 147.42(16) . . . . ?
C3_6 N2_6 C7_6 C8_6 -44.6(2) . . . . ?
C1_6 N2_6 C7_6 C9_6 -87.97(19) . . . . ?
C3_6 N2_6 C7_6 C9_6 80.0(2) . . . . ?



####################################################################### 
# 
# 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_diborene_7
_database_code_depnum_ccdc_archive 'CCDC 2447651'
loop_
_audit_author_name
_audit_author_address
'Cornelius Mihm'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2025-04-29 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.3t (K.Radacki, 2005-23)'
_audit_creation_date             2023-03-29
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C44 H56 B2 N4'
_chemical_formula_sum            'C44 H56 B2 N4'
_chemical_formula_weight         662.54
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'
_shelx_space_group_comment       
;
 The symmetry employed for this shelxl refinement is uniquely defined by the 
 following loop, which should always be used as a source of symmetry 
 information in preference to the above space-group names. They are only 
 intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'


_cell_length_a                   18.90630(10)
_cell_length_b                   18.90630(10)
_cell_length_c                   23.2427(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8308.06(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    41353
_cell_measurement_theta_min      2.9750
_cell_measurement_theta_max      73.4770

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystals were grown from saturated solution of benzene, pentane at 25 °C. 
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 1 0.0960
-1 0 -1 0.0612
0 0 1 0.0537
0 0 -1 0.0299
-1 1 -1 0.1132
1 -1 0 0.1081
0 -1 1 0.1149
0 1 -1 0.0836
1 0 -1 0.0501
-1 0 1 0.0841
1 1 -1 0.0952
1 -1 -1 0.0763
-1 1 1 0.1195
1 1 0 0.1223
0 -1 -1 0.0540
0 1 1 0.0931
1 1 1 0.1211
1 0 0 0.0918
-1 0 0 0.0827

_shelx_estimated_absorpt_T_min   0.906
_shelx_estimated_absorpt_T_max   0.964
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     62.00 126.00   0.50    0.50    --   84.69  15.00 -30.00  128
  2  ω     97.00 133.00   0.50    0.50    --   84.69  15.00   0.00   72
  3  ω     59.00 127.00   0.50    0.50    --   84.69  15.00-120.00  136
  4  ω     66.00  92.00   0.50    0.50    --   76.90-112.00-180.00   52
  5  ω     24.00  58.00   0.50    0.50    --   71.34-126.00 -90.00   68
  6  ω     39.00  64.00   0.50    0.50    --   84.69-112.00-180.00   50
  7  ω     26.00  55.00   0.50    0.50    --   71.34-126.00 -60.00   58
  8  ω     45.00  92.00   0.50    0.50    --   76.90-112.00 -30.00   94
  9  ω     36.00  64.00   0.50    0.50    --   76.90-112.00  60.00   56
 10  ω     27.00  61.00   0.50    0.50    --   58.57 -95.00  30.00   68
 11  ω     16.00  46.00   0.50    0.50    --   58.57 -95.00  60.00   60
 12  ω     23.00  55.00   0.50    0.50    --   58.57 -95.00  90.00   64
 13  ω     36.00  61.00   0.50    0.50    --   76.90 -95.00 120.00   50
 14  ω     65.00  91.00   0.50    0.50    --   84.69 -95.00 120.00   52
 15  ω     50.00  92.00   0.50    0.50    --   76.90-112.00 150.00   84
 16  ω     16.00  52.00   0.50    0.50    --   58.57 -95.00 150.00   72
 17  ω     38.00  71.00   0.50    0.50    --   76.90 -95.00  90.00   66
 18  ω     29.00  54.00   0.50    0.50    --   71.34 -95.00 -30.00   50
 19  ω     25.00  50.00   0.50    0.50    --   58.57 -95.00 -60.00   50
 20  ω     46.00  92.00   0.50    0.50    --   84.69 -95.00 -90.00   92
 21  ω     56.00  92.00   0.50    0.50    --   84.69 -95.00-150.00   72
 22  ω     43.00  92.00   0.50    0.50    --   84.69 -95.00-180.00   98
 23  ω     44.00  92.00   0.50    0.50    --   84.69 -95.00   0.00   96
 24  ω     53.00  92.00   0.50    0.50    --   84.69 -95.00 -30.00   78
 25  ω     66.00  92.00   0.50    0.50    --   84.69 -95.00  30.00   52
 26  ω     66.00  91.00   0.50    0.50    --   84.69 -95.00 -60.00   50
 27  ω     42.00  92.00   0.50    0.50    --   84.69 -95.00  60.00  100
 28  ω     67.00  92.00   0.50    0.50    --   84.69 -95.00  90.00   50
 29  ω     66.00  91.00   0.50    0.50    --   84.69 -95.00 150.00   50
 30  ω    -99.00 -31.00   0.50    0.50    --  -60.16 -15.00-150.00  136
 31  ω   -114.00 -84.00   0.50    0.50    --  -69.76 -15.00 -60.00   60
 32  ω    -72.00 -47.00   0.50    0.50    --  -69.76 -15.00 -60.00   50
 33  ω   -127.00 -43.00   0.50    0.50    --  -76.35 -15.00 -30.00  168
 34  ω   -106.00 -80.00   0.50    0.50    --  -69.76 -15.00  30.00   52
 35  ω    -66.00 -37.00   0.50    0.50    --  -69.76 -15.00  30.00   58
 36  ω   -127.00 -40.00   0.50    0.50    --  -76.35 -15.00  60.00  174
 37  ω    -99.00 -48.00   0.50    0.50    --  -69.76 -15.00 120.00  102
 38  ω    -92.00 -60.00   0.50    0.50    --  -79.50 105.00   2.88   64
 39  ω    -68.00 -33.00   0.50    0.50    --  -76.35 112.00 150.00   70
 40  ω    -57.00 -31.00   0.50    0.50    --  -76.35 112.00 -60.00   52
 41  ω    -97.00 -33.00   0.50    0.50    --  -79.50 118.00-164.77  128
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0310794000
_diffrn_orient_matrix_UB_12      0.0208491000
_diffrn_orient_matrix_UB_13      -0.0588895000
_diffrn_orient_matrix_UB_21      0.0416036000
_diffrn_orient_matrix_UB_22      0.0700181000
_diffrn_orient_matrix_UB_23      0.0019197000
_diffrn_orient_matrix_UB_31      0.0627374000
_diffrn_orient_matrix_UB_32      -0.0360909000
_diffrn_orient_matrix_UB_33      -0.0304317000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            109071
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.013
_diffrn_reflns_theta_max         74.982
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8485
_reflns_number_gt                7755
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_max     0.984
_reflns_Friedel_fraction_full    1.000
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. Structure factors included 
 contributions from the .fab file. _reflns_Friedel_fraction is defined as the 
 number of unique Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and systematic 
 absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
 The unit cell contains solvent molecules which have been treated as a 
 diffuse contribution to the overall scattering without specific atom 
 positions by SQUEEZE/PLATON.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0757P)²+1.1987P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3259 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, 
 Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(11)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         8485
_refine_ls_number_parameters     464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1197
_refine_ls_wR_factor_gt          0.1160
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.039
_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1_1 B 0.33125(14) 0.18452(14) 0.58752(12) 0.0314(5) Uani 1 1 d . . . . .
H1_1 H 0.3099(17) 0.1779(17) 0.6319(13) 0.047 Uiso 1 1 d . U . . .
B2_1 B 0.34107(13) 0.25807(14) 0.55551(12) 0.0304(5) Uani 1 1 d . . . . .
C3_1 C 0.35648(11) 0.28251(12) 0.49160(10) 0.0291(5) Uani 1 1 d . . . . .
C4_1 C 0.36672(12) 0.24727(13) 0.43922(10) 0.0314(5) Uani 1 1 d . . . . .
H4_1 H 0.365292 0.197052 0.438370 0.038 Uiso 1 1 calc R U . . .
C5_1 C 0.37880(12) 0.28392(13) 0.38890(10) 0.0332(5) Uani 1 1 d . . . . .
H5_1 H 0.385855 0.258650 0.354041 0.040 Uiso 1 1 calc R U . . .
C6_1 C 0.38080(12) 0.35758(13) 0.38857(10) 0.0326(5) Uani 1 1 d . . . . .
H6_1 H 0.389731 0.381763 0.353487 0.039 Uiso 1 1 calc R U . . .
C7_1 C 0.36990(12) 0.39657(12) 0.43892(10) 0.0312(5) Uani 1 1 d . . . . .
C8_1 C 0.35732(11) 0.35784(12) 0.48900(10) 0.0286(4) Uani 1 1 d . . . . .
N9_1 N 0.34195(10) 0.38451(9) 0.54386(8) 0.0296(4) Uani 1 1 d . . . . .
C10_1 C 0.33225(12) 0.33170(12) 0.58306(9) 0.0292(4) Uani 1 1 d . . . . .
N11_1 N 0.32108(11) 0.36168(10) 0.63521(8) 0.0332(4) Uani 1 1 d . . . . .
C12_1 C 0.31580(15) 0.43909(12) 0.63080(11) 0.0380(6) Uani 1 1 d . . . . .
H12A_1 H 0.344942 0.462559 0.660604 0.046 Uiso 1 1 calc R U . . .
H12B_1 H 0.266144 0.454965 0.634803 0.046 Uiso 1 1 calc R U . . .
C13_1 C 0.34425(13) 0.45483(12) 0.57025(10) 0.0327(5) Uani 1 1 d . . . . .
H13A_1 H 0.313558 0.488739 0.549511 0.039 Uiso 1 1 calc R U . . .
H13B_1 H 0.393112 0.473580 0.571635 0.039 Uiso 1 1 calc R U . . .
C14_1 C 0.30910(13) 0.32421(12) 0.68759(10) 0.0344(5) Uani 1 1 d . . . . .
C15_1 C 0.24090(15) 0.29783(13) 0.69938(12) 0.0413(6) Uani 1 1 d . . . . .
C16_1 C 0.23120(18) 0.26320(15) 0.75140(14) 0.0530(8) Uani 1 1 d . . . . .
H16_1 H 0.185834 0.244798 0.760595 0.064 Uiso 1 1 calc R U . . .
C17_1 C 0.2857(2) 0.25490(15) 0.78997(13) 0.0554(8) Uani 1 1 d . . . . .
H17_1 H 0.277249 0.232503 0.825904 0.067 Uiso 1 1 calc R U . . .
C18_1 C 0.35258(19) 0.27893(14) 0.77670(12) 0.0482(7) Uani 1 1 d . . . . .
H18_1 H 0.390334 0.271036 0.802893 0.058 Uiso 1 1 calc R U . . .
C19_1 C 0.36544(15) 0.31460(13) 0.72543(10) 0.0374(5) Uani 1 1 d . . . . .
C20_1 C 0.44004(14) 0.33981(14) 0.71121(11) 0.0405(6) Uani 1 1 d . . . . .
H20_1 H 0.436841 0.369225 0.675545 0.049 Uiso 1 1 calc R U . . .
C21_1 C 0.4719(2) 0.3861(2) 0.75806(19) 0.0820(13) Uani 1 1 d . . . . .
H21A_1 H 0.517535 0.404721 0.744970 0.123 Uiso 1 1 calc R U . . .
H21B_1 H 0.478986 0.357833 0.792957 0.123 Uiso 1 1 calc R U . . .
H21C_1 H 0.439824 0.425428 0.766447 0.123 Uiso 1 1 calc R U . . .
C22_1 C 0.48819(18) 0.27750(17) 0.69784(17) 0.0598(8) Uani 1 1 d . . . . .
H22A_1 H 0.469927 0.251951 0.664301 0.090 Uiso 1 1 calc R U . . .
H22B_1 H 0.489700 0.245595 0.731049 0.090 Uiso 1 1 calc R U . . .
H22C_1 H 0.535980 0.294812 0.689566 0.090 Uiso 1 1 calc R U . . .
C23_1 C 0.18077(16) 0.30628(16) 0.65691(15) 0.0527(7) Uani 1 1 d . . . . .
H23_1 H 0.201488 0.321605 0.619332 0.063 Uiso 1 1 calc R U . . .
C24_1 C 0.14082(19) 0.23725(18) 0.64671(17) 0.0632(9) Uani 1 1 d . . . . .
H24A_1 H 0.102548 0.245365 0.619055 0.095 Uiso 1 1 calc R U . . .
H24B_1 H 0.120868 0.220458 0.683150 0.095 Uiso 1 1 calc R U . . .
H24C_1 H 0.173401 0.201606 0.631386 0.095 Uiso 1 1 calc R U . . .
C25_1 C 0.1290(2) 0.3641(2) 0.6769(3) 0.0902(15) Uani 1 1 d . . . . .
H25A_1 H 0.154063 0.409414 0.679523 0.135 Uiso 1 1 calc R U . . .
H25B_1 H 0.109857 0.351583 0.714664 0.135 Uiso 1 1 calc R U . . .
H25C_1 H 0.090277 0.368255 0.649065 0.135 Uiso 1 1 calc R U . . .
C26_1 C 0.37269(15) 0.47649(13) 0.43771(11) 0.0404(6) Uani 1 1 d . . . . .
H26A_1 H 0.390741 0.492300 0.400340 0.061 Uiso 1 1 calc R U . . .
H26B_1 H 0.404071 0.493383 0.468329 0.061 Uiso 1 1 calc R U . . .
H26C_1 H 0.325061 0.495578 0.443691 0.061 Uiso 1 1 calc R U . . .
C1_2 C 0.34422(12) 0.11183(11) 0.55773(10) 0.0292(5) Uani 1 1 d . . . . .
N2_2 N 0.29721(10) 0.05876(9) 0.55399(8) 0.0289(4) Uani 1 1 d . . . . .
C3_2 C 0.32268(13) -0.00036(12) 0.51847(12) 0.0358(5) Uani 1 1 d . . . . .
H3A_2 H 0.299253 -0.001051 0.480379 0.043 Uiso 1 1 calc R U . . .
H3B_2 H 0.315130 -0.046384 0.537831 0.043 Uiso 1 1 calc R U . . .
C4_2 C 0.40132(14) 0.01697(13) 0.51314(13) 0.0397(6) Uani 1 1 d . . . . .
H4A_2 H 0.430080 -0.013199 0.538918 0.048 Uiso 1 1 calc R U . . .
H4B_2 H 0.418012 0.010930 0.473064 0.048 Uiso 1 1 calc R U . . .
N5_2 N 0.40429(10) 0.09158(10) 0.53087(9) 0.0323(4) Uani 1 1 d . . . . .
C6_2 C 0.47232(13) 0.12446(12) 0.54007(12) 0.0385(6) Uani 1 1 d . . . . .
C7_2 C 0.50853(14) 0.14867(14) 0.49221(15) 0.0497(7) Uani 1 1 d . . . . .
H7_2 H 0.487627 0.145616 0.455127 0.060 Uiso 1 1 calc R U . . .
C8_2 C 0.57623(16) 0.17772(16) 0.4988(2) 0.0625(10) Uani 1 1 d . . . . .
H8_2 H 0.601656 0.194510 0.466331 0.075 Uiso 1 1 calc R U . . .
C9_2 C 0.60541(16) 0.18164(15) 0.5529(2) 0.0641(10) Uani 1 1 d . . . . .
H9_2 H 0.650712 0.202530 0.557753 0.077 Uiso 1 1 calc R U . . .
C10_2 C 0.56989(15) 0.15573(16) 0.59992(18) 0.0570(8) Uani 1 1 d . . . . .
H10_2 H 0.591405 0.158355 0.636797 0.068 Uiso 1 1 calc R U . . .
C11_2 C 0.50216(14) 0.12532(14) 0.59456(14) 0.0449(6) Uani 1 1 d . . . . .
C12_2 C 0.46656(17) 0.09482(18) 0.64645(13) 0.0513(7) Uani 1 1 d . . . . .
H12A_2 H 0.449303 0.047184 0.637541 0.077 Uiso 1 1 calc R U . . .
H12B_2 H 0.426628 0.124961 0.657491 0.077 Uiso 1 1 calc R U . . .
H12C_2 H 0.500427 0.092346 0.678307 0.077 Uiso 1 1 calc R U . . .
C13_2 C 0.22451(12) 0.06224(11) 0.57220(10) 0.0294(5) Uani 1 1 d . . . . .
C14_2 C 0.20778(13) 0.03773(12) 0.62718(11) 0.0327(5) Uani 1 1 d . . . . .
C15_2 C 0.13623(14) 0.03631(14) 0.64272(11) 0.0376(5) Uani 1 1 d . . . . .
H15_2 H 0.123049 0.020140 0.679902 0.045 Uiso 1 1 calc R U . . .
C16_2 C 0.08456(13) 0.05817(14) 0.60458(12) 0.0400(6) Uani 1 1 d . . . . .
H16_2 H 0.036155 0.055592 0.615355 0.048 Uiso 1 1 calc R U . . .
C17_2 C 0.10275(13) 0.08370(13) 0.55098(11) 0.0356(5) Uani 1 1 d . . . . .
H17_2 H 0.066700 0.099116 0.525416 0.043 Uiso 1 1 calc R U . . .
C18_2 C 0.17342(12) 0.08718(11) 0.53381(10) 0.0305(5) Uani 1 1 d . . . . .
C19_2 C 0.26372(14) 0.01365(13) 0.66976(11) 0.0376(5) Uani 1 1 d . . . . .
H19_2 H 0.311011 0.026725 0.653691 0.045 Uiso 1 1 calc R U . . .
C20_2 C 0.25595(19) 0.05023(16) 0.72804(13) 0.0513(7) Uani 1 1 d . . . . .
H20A_2 H 0.258008 0.101613 0.722728 0.077 Uiso 1 1 calc R U . . .
H20B_2 H 0.294435 0.035240 0.753515 0.077 Uiso 1 1 calc R U . . .
H20C_2 H 0.210428 0.037310 0.745242 0.077 Uiso 1 1 calc R U . . .
C21_2 C 0.26211(19) -0.06644(15) 0.67706(14) 0.0523(7) Uani 1 1 d . . . . .
H21A_2 H 0.269082 -0.089131 0.639573 0.078 Uiso 1 1 calc R U . . .
H21B_2 H 0.216262 -0.080721 0.692938 0.078 Uiso 1 1 calc R U . . .
H21C_2 H 0.299934 -0.080978 0.703346 0.078 Uiso 1 1 calc R U . . .
C22_2 C 0.19171(13) 0.11902(12) 0.47570(10) 0.0335(5) Uani 1 1 d . . . . .
H22_2 H 0.244277 0.117286 0.471115 0.040 Uiso 1 1 calc R U . . .
C23_2 C 0.16877(15) 0.19675(13) 0.47283(13) 0.0433(6) Uani 1 1 d . . . . .
H23A_2 H 0.183015 0.216920 0.435758 0.065 Uiso 1 1 calc R U . . .
H23B_2 H 0.191369 0.223195 0.504084 0.065 Uiso 1 1 calc R U . . .
H23C_2 H 0.117254 0.199794 0.476810 0.065 Uiso 1 1 calc R U . . .
C24_2 C 0.15882(16) 0.07756(15) 0.42617(12) 0.0462(6) Uani 1 1 d . . . . .
H24A_2 H 0.170019 0.100965 0.389667 0.069 Uiso 1 1 calc R U . . .
H24B_2 H 0.107391 0.075704 0.431179 0.069 Uiso 1 1 calc R U . . .
H24C_2 H 0.177930 0.029379 0.425843 0.069 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 C1_2 1.558(3) . ?
B1_1 B2_1 1.588(4) . ?
B1_1 H1_1 1.11(3) . ?
B2_1 C10_1 1.541(3) . ?
B2_1 C3_1 1.583(4) . ?
C3_1 C4_1 1.401(3) . ?
C3_1 C8_1 1.426(3) . ?
C4_1 C5_1 1.378(4) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.393(3) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.398(3) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.396(3) . ?
C7_1 C26_1 1.512(3) . ?
C8_1 N9_1 1.402(3) . ?
N9_1 C10_1 1.364(3) . ?
N9_1 C13_1 1.465(3) . ?
C10_1 N11_1 1.355(3) . ?
N11_1 C14_1 1.427(3) . ?
N11_1 C12_1 1.471(3) . ?
C12_1 C13_1 1.536(3) . ?
C12_1 H12A_1 0.9900 . ?
C12_1 H12B_1 0.9900 . ?
C13_1 H13A_1 0.9900 . ?
C13_1 H13B_1 0.9900 . ?
C14_1 C19_1 1.393(4) . ?
C14_1 C15_1 1.409(4) . ?
C15_1 C16_1 1.387(4) . ?
C15_1 C23_1 1.514(4) . ?
C16_1 C17_1 1.375(5) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.378(5) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.391(4) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.525(4) . ?
C20_1 C22_1 1.521(4) . ?
C20_1 C21_1 1.521(4) . ?
C20_1 H20_1 1.0000 . ?
C21_1 H21A_1 0.9800 . ?
C21_1 H21B_1 0.9800 . ?
C21_1 H21C_1 0.9800 . ?
C22_1 H22A_1 0.9800 . ?
C22_1 H22B_1 0.9800 . ?
C22_1 H22C_1 0.9800 . ?
C23_1 C24_1 1.526(4) . ?
C23_1 C25_1 1.539(5) . ?
C23_1 H23_1 1.0000 . ?
C24_1 H24A_1 0.9800 . ?
C24_1 H24B_1 0.9800 . ?
C24_1 H24C_1 0.9800 . ?
C25_1 H25A_1 0.9800 . ?
C25_1 H25B_1 0.9800 . ?
C25_1 H25C_1 0.9800 . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C1_2 N2_2 1.343(3) . ?
C1_2 N5_2 1.351(3) . ?
N2_2 C13_2 1.440(3) . ?
N2_2 C3_2 1.471(3) . ?
C3_2 C4_2 1.527(3) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 N5_2 1.471(3) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
N5_2 C6_2 1.444(3) . ?
C6_2 C7_2 1.384(4) . ?
C6_2 C11_2 1.386(4) . ?
C7_2 C8_2 1.401(4) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.374(6) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.374(5) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.409(4) . ?
C10_2 H10_2 0.9500 . ?
C11_2 C12_2 1.497(4) . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C13_2 C18_2 1.397(3) . ?
C13_2 C14_2 1.396(3) . ?
C14_2 C15_2 1.400(3) . ?
C14_2 C19_2 1.518(4) . ?
C15_2 C16_2 1.382(4) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.379(4) . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.396(3) . ?
C17_2 H17_2 0.9500 . ?
C18_2 C22_2 1.519(3) . ?
C19_2 C21_2 1.524(4) . ?
C19_2 C20_2 1.528(4) . ?
C19_2 H19_2 1.0000 . ?
C20_2 H20A_2 0.9800 . ?
C20_2 H20B_2 0.9800 . ?
C20_2 H20C_2 0.9800 . ?
C21_2 H21A_2 0.9800 . ?
C21_2 H21B_2 0.9800 . ?
C21_2 H21C_2 0.9800 . ?
C22_2 C24_2 1.525(4) . ?
C22_2 C23_2 1.534(3) . ?
C22_2 H22_2 1.0000 . ?
C23_2 H23A_2 0.9800 . ?
C23_2 H23B_2 0.9800 . ?
C23_2 H23C_2 0.9800 . ?
C24_2 H24A_2 0.9800 . ?
C24_2 H24B_2 0.9800 . ?
C24_2 H24C_2 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_2 B1_1 B2_1 123.1(2) . . ?
C1_2 B1_1 H1_1 111.7(16) . . ?
B2_1 B1_1 H1_1 125.0(16) . . ?
C10_1 B2_1 C3_1 98.41(19) . . ?
C10_1 B2_1 B1_1 125.7(2) . . ?
C3_1 B2_1 B1_1 135.8(2) . . ?
C4_1 C3_1 C8_1 115.9(2) . . ?
C4_1 C3_1 B2_1 134.6(2) . . ?
C8_1 C3_1 B2_1 109.5(2) . . ?
C5_1 C4_1 C3_1 121.4(2) . . ?
C5_1 C4_1 H4_1 119.3 . . ?
C3_1 C4_1 H4_1 119.3 . . ?
C4_1 C5_1 C6_1 120.8(2) . . ?
C4_1 C5_1 H5_1 119.6 . . ?
C6_1 C5_1 H5_1 119.6 . . ?
C5_1 C6_1 C7_1 121.2(2) . . ?
C5_1 C6_1 H6_1 119.4 . . ?
C7_1 C6_1 H6_1 119.4 . . ?
C8_1 C7_1 C6_1 116.5(2) . . ?
C8_1 C7_1 C26_1 123.1(2) . . ?
C6_1 C7_1 C26_1 120.4(2) . . ?
C7_1 C8_1 N9_1 127.3(2) . . ?
C7_1 C8_1 C3_1 124.2(2) . . ?
N9_1 C8_1 C3_1 108.58(19) . . ?
C10_1 N9_1 C8_1 111.85(18) . . ?
C10_1 N9_1 C13_1 112.87(19) . . ?
C8_1 N9_1 C13_1 134.53(19) . . ?
N11_1 C10_1 N9_1 108.19(19) . . ?
N11_1 C10_1 B2_1 140.0(2) . . ?
N9_1 C10_1 B2_1 111.66(19) . . ?
C10_1 N11_1 C14_1 125.49(19) . . ?
C10_1 N11_1 C12_1 111.39(19) . . ?
C14_1 N11_1 C12_1 122.88(19) . . ?
N11_1 C12_1 C13_1 103.47(18) . . ?
N11_1 C12_1 H12A_1 111.1 . . ?
C13_1 C12_1 H12A_1 111.1 . . ?
N11_1 C12_1 H12B_1 111.1 . . ?
C13_1 C12_1 H12B_1 111.1 . . ?
H12A_1 C12_1 H12B_1 109.0 . . ?
N9_1 C13_1 C12_1 101.40(18) . . ?
N9_1 C13_1 H13A_1 111.5 . . ?
C12_1 C13_1 H13A_1 111.5 . . ?
N9_1 C13_1 H13B_1 111.5 . . ?
C12_1 C13_1 H13B_1 111.5 . . ?
H13A_1 C13_1 H13B_1 109.3 . . ?
C19_1 C14_1 C15_1 122.0(2) . . ?
C19_1 C14_1 N11_1 118.8(2) . . ?
C15_1 C14_1 N11_1 119.1(2) . . ?
C16_1 C15_1 C14_1 117.2(3) . . ?
C16_1 C15_1 C23_1 121.3(3) . . ?
C14_1 C15_1 C23_1 121.5(3) . . ?
C17_1 C16_1 C15_1 121.5(3) . . ?
C17_1 C16_1 H16_1 119.2 . . ?
C15_1 C16_1 H16_1 119.2 . . ?
C18_1 C17_1 C16_1 120.3(3) . . ?
C18_1 C17_1 H17_1 119.9 . . ?
C16_1 C17_1 H17_1 119.9 . . ?
C17_1 C18_1 C19_1 120.8(3) . . ?
C17_1 C18_1 H18_1 119.6 . . ?
C19_1 C18_1 H18_1 119.6 . . ?
C18_1 C19_1 C14_1 118.1(3) . . ?
C18_1 C19_1 C20_1 119.9(3) . . ?
C14_1 C19_1 C20_1 122.0(2) . . ?
C22_1 C20_1 C19_1 110.8(2) . . ?
C22_1 C20_1 C21_1 110.7(3) . . ?
C19_1 C20_1 C21_1 113.0(2) . . ?
C22_1 C20_1 H20_1 107.3 . . ?
C19_1 C20_1 H20_1 107.3 . . ?
C21_1 C20_1 H20_1 107.3 . . ?
C20_1 C21_1 H21A_1 109.5 . . ?
C20_1 C21_1 H21B_1 109.5 . . ?
H21A_1 C21_1 H21B_1 109.5 . . ?
C20_1 C21_1 H21C_1 109.5 . . ?
H21A_1 C21_1 H21C_1 109.5 . . ?
H21B_1 C21_1 H21C_1 109.5 . . ?
C20_1 C22_1 H22A_1 109.5 . . ?
C20_1 C22_1 H22B_1 109.5 . . ?
H22A_1 C22_1 H22B_1 109.5 . . ?
C20_1 C22_1 H22C_1 109.5 . . ?
H22A_1 C22_1 H22C_1 109.5 . . ?
H22B_1 C22_1 H22C_1 109.5 . . ?
C15_1 C23_1 C24_1 112.5(3) . . ?
C15_1 C23_1 C25_1 110.8(3) . . ?
C24_1 C23_1 C25_1 109.9(3) . . ?
C15_1 C23_1 H23_1 107.8 . . ?
C24_1 C23_1 H23_1 107.8 . . ?
C25_1 C23_1 H23_1 107.8 . . ?
C23_1 C24_1 H24A_1 109.5 . . ?
C23_1 C24_1 H24B_1 109.5 . . ?
H24A_1 C24_1 H24B_1 109.5 . . ?
C23_1 C24_1 H24C_1 109.5 . . ?
H24A_1 C24_1 H24C_1 109.5 . . ?
H24B_1 C24_1 H24C_1 109.5 . . ?
C23_1 C25_1 H25A_1 109.5 . . ?
C23_1 C25_1 H25B_1 109.5 . . ?
H25A_1 C25_1 H25B_1 109.5 . . ?
C23_1 C25_1 H25C_1 109.5 . . ?
H25A_1 C25_1 H25C_1 109.5 . . ?
H25B_1 C25_1 H25C_1 109.5 . . ?
C7_1 C26_1 H26A_1 109.5 . . ?
C7_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
C7_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
N2_2 C1_2 N5_2 108.34(19) . . ?
N2_2 C1_2 B1_1 125.7(2) . . ?
N5_2 C1_2 B1_1 126.0(2) . . ?
C1_2 N2_2 C13_2 125.36(19) . . ?
C1_2 N2_2 C3_2 112.78(19) . . ?
C13_2 N2_2 C3_2 120.82(18) . . ?
N2_2 C3_2 C4_2 101.61(19) . . ?
N2_2 C3_2 H3A_2 111.4 . . ?
C4_2 C3_2 H3A_2 111.4 . . ?
N2_2 C3_2 H3B_2 111.4 . . ?
C4_2 C3_2 H3B_2 111.4 . . ?
H3A_2 C3_2 H3B_2 109.3 . . ?
N5_2 C4_2 C3_2 102.71(18) . . ?
N5_2 C4_2 H4A_2 111.2 . . ?
C3_2 C4_2 H4A_2 111.2 . . ?
N5_2 C4_2 H4B_2 111.2 . . ?
C3_2 C4_2 H4B_2 111.2 . . ?
H4A_2 C4_2 H4B_2 109.1 . . ?
C1_2 N5_2 C6_2 123.9(2) . . ?
C1_2 N5_2 C4_2 111.66(19) . . ?
C6_2 N5_2 C4_2 119.23(18) . . ?
C7_2 C6_2 C11_2 121.9(3) . . ?
C7_2 C6_2 N5_2 117.6(3) . . ?
C11_2 C6_2 N5_2 120.2(2) . . ?
C6_2 C7_2 C8_2 119.5(3) . . ?
C6_2 C7_2 H7_2 120.2 . . ?
C8_2 C7_2 H7_2 120.2 . . ?
C9_2 C8_2 C7_2 119.2(3) . . ?
C9_2 C8_2 H8_2 120.4 . . ?
C7_2 C8_2 H8_2 120.4 . . ?
C10_2 C9_2 C8_2 120.8(3) . . ?
C10_2 C9_2 H9_2 119.6 . . ?
C8_2 C9_2 H9_2 119.6 . . ?
C9_2 C10_2 C11_2 121.3(3) . . ?
C9_2 C10_2 H10_2 119.4 . . ?
C11_2 C10_2 H10_2 119.4 . . ?
C6_2 C11_2 C10_2 117.1(3) . . ?
C6_2 C11_2 C12_2 123.3(2) . . ?
C10_2 C11_2 C12_2 119.6(3) . . ?
C11_2 C12_2 H12A_2 109.5 . . ?
C11_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C11_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C18_2 C13_2 C14_2 122.7(2) . . ?
C18_2 C13_2 N2_2 119.2(2) . . ?
C14_2 C13_2 N2_2 118.1(2) . . ?
C15_2 C14_2 C13_2 117.5(2) . . ?
C15_2 C14_2 C19_2 119.9(2) . . ?
C13_2 C14_2 C19_2 122.6(2) . . ?
C16_2 C15_2 C14_2 120.8(2) . . ?
C16_2 C15_2 H15_2 119.6 . . ?
C14_2 C15_2 H15_2 119.6 . . ?
C17_2 C16_2 C15_2 120.5(2) . . ?
C17_2 C16_2 H16_2 119.8 . . ?
C15_2 C16_2 H16_2 119.8 . . ?
C16_2 C17_2 C18_2 120.9(2) . . ?
C16_2 C17_2 H17_2 119.6 . . ?
C18_2 C17_2 H17_2 119.6 . . ?
C13_2 C18_2 C17_2 117.6(2) . . ?
C13_2 C18_2 C22_2 123.0(2) . . ?
C17_2 C18_2 C22_2 119.4(2) . . ?
C14_2 C19_2 C21_2 110.9(2) . . ?
C14_2 C19_2 C20_2 112.0(2) . . ?
C21_2 C19_2 C20_2 110.4(2) . . ?
C14_2 C19_2 H19_2 107.8 . . ?
C21_2 C19_2 H19_2 107.8 . . ?
C20_2 C19_2 H19_2 107.8 . . ?
C19_2 C20_2 H20A_2 109.5 . . ?
C19_2 C20_2 H20B_2 109.5 . . ?
H20A_2 C20_2 H20B_2 109.5 . . ?
C19_2 C20_2 H20C_2 109.5 . . ?
H20A_2 C20_2 H20C_2 109.5 . . ?
H20B_2 C20_2 H20C_2 109.5 . . ?
C19_2 C21_2 H21A_2 109.5 . . ?
C19_2 C21_2 H21B_2 109.5 . . ?
H21A_2 C21_2 H21B_2 109.5 . . ?
C19_2 C21_2 H21C_2 109.5 . . ?
H21A_2 C21_2 H21C_2 109.5 . . ?
H21B_2 C21_2 H21C_2 109.5 . . ?
C18_2 C22_2 C24_2 112.0(2) . . ?
C18_2 C22_2 C23_2 110.7(2) . . ?
C24_2 C22_2 C23_2 110.1(2) . . ?
C18_2 C22_2 H22_2 107.9 . . ?
C24_2 C22_2 H22_2 107.9 . . ?
C23_2 C22_2 H22_2 107.9 . . ?
C22_2 C23_2 H23A_2 109.5 . . ?
C22_2 C23_2 H23B_2 109.5 . . ?
H23A_2 C23_2 H23B_2 109.5 . . ?
C22_2 C23_2 H23C_2 109.5 . . ?
H23A_2 C23_2 H23C_2 109.5 . . ?
H23B_2 C23_2 H23C_2 109.5 . . ?
C22_2 C24_2 H24A_2 109.5 . . ?
C22_2 C24_2 H24B_2 109.5 . . ?
H24A_2 C24_2 H24B_2 109.5 . . ?
C22_2 C24_2 H24C_2 109.5 . . ?
H24A_2 C24_2 H24C_2 109.5 . . ?
H24B_2 C24_2 H24C_2 109.5 . . ?

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
C1_2 B1_1 B2_1 C10_1 -177.2(2) . . . . ?
C1_2 B1_1 B2_1 C3_1 7.1(4) . . . . ?
C10_1 B2_1 C3_1 C4_1 -175.9(2) . . . . ?
B1_1 B2_1 C3_1 C4_1 0.5(5) . . . . ?
C10_1 B2_1 C3_1 C8_1 1.7(2) . . . . ?
B1_1 B2_1 C3_1 C8_1 178.1(3) . . . . ?
C8_1 C3_1 C4_1 C5_1 1.8(3) . . . . ?
B2_1 C3_1 C4_1 C5_1 179.3(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.4(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 -0.7(4) . . . . ?
C5_1 C6_1 C7_1 C8_1 0.2(3) . . . . ?
C5_1 C6_1 C7_1 C26_1 179.7(2) . . . . ?
C6_1 C7_1 C8_1 N9_1 -177.0(2) . . . . ?
C26_1 C7_1 C8_1 N9_1 3.6(4) . . . . ?
C6_1 C7_1 C8_1 C3_1 1.3(3) . . . . ?
C26_1 C7_1 C8_1 C3_1 -178.1(2) . . . . ?
C4_1 C3_1 C8_1 C7_1 -2.3(3) . . . . ?
B2_1 C3_1 C8_1 C7_1 179.6(2) . . . . ?
C4_1 C3_1 C8_1 N9_1 176.28(18) . . . . ?
B2_1 C3_1 C8_1 N9_1 -1.8(3) . . . . ?
C7_1 C8_1 N9_1 C10_1 179.7(2) . . . . ?
C3_1 C8_1 N9_1 C10_1 1.2(3) . . . . ?
C7_1 C8_1 N9_1 C13_1 -11.2(4) . . . . ?
C3_1 C8_1 N9_1 C13_1 170.2(2) . . . . ?
C8_1 N9_1 C10_1 N11_1 177.09(19) . . . . ?
C13_1 N9_1 C10_1 N11_1 5.5(3) . . . . ?
C8_1 N9_1 C10_1 B2_1 0.0(3) . . . . ?
C13_1 N9_1 C10_1 B2_1 -171.5(2) . . . . ?
C3_1 B2_1 C10_1 N11_1 -176.7(3) . . . . ?
B1_1 B2_1 C10_1 N11_1 6.3(5) . . . . ?
C3_1 B2_1 C10_1 N9_1 -1.0(2) . . . . ?
B1_1 B2_1 C10_1 N9_1 -178.0(2) . . . . ?
N9_1 C10_1 N11_1 C14_1 -179.6(2) . . . . ?
B2_1 C10_1 N11_1 C14_1 -3.9(5) . . . . ?
N9_1 C10_1 N11_1 C12_1 5.9(3) . . . . ?
B2_1 C10_1 N11_1 C12_1 -178.3(3) . . . . ?
C10_1 N11_1 C12_1 C13_1 -14.1(3) . . . . ?
C14_1 N11_1 C12_1 C13_1 171.3(2) . . . . ?
C10_1 N9_1 C13_1 C12_1 -13.6(3) . . . . ?
C8_1 N9_1 C13_1 C12_1 177.4(2) . . . . ?
N11_1 C12_1 C13_1 N9_1 15.6(2) . . . . ?
C10_1 N11_1 C14_1 C19_1 99.0(3) . . . . ?
C12_1 N11_1 C14_1 C19_1 -87.2(3) . . . . ?
C10_1 N11_1 C14_1 C15_1 -80.8(3) . . . . ?
C12_1 N11_1 C14_1 C15_1 93.1(3) . . . . ?
C19_1 C14_1 C15_1 C16_1 1.8(4) . . . . ?
N11_1 C14_1 C15_1 C16_1 -178.5(2) . . . . ?
C19_1 C14_1 C15_1 C23_1 -177.7(2) . . . . ?
N11_1 C14_1 C15_1 C23_1 2.0(3) . . . . ?
C14_1 C15_1 C16_1 C17_1 0.0(4) . . . . ?
C23_1 C15_1 C16_1 C17_1 179.5(3) . . . . ?
C15_1 C16_1 C17_1 C18_1 -2.3(4) . . . . ?
C16_1 C17_1 C18_1 C19_1 2.8(4) . . . . ?
C17_1 C18_1 C19_1 C14_1 -1.0(4) . . . . ?
C17_1 C18_1 C19_1 C20_1 -179.1(2) . . . . ?
C15_1 C14_1 C19_1 C18_1 -1.3(4) . . . . ?
N11_1 C14_1 C19_1 C18_1 179.0(2) . . . . ?
C15_1 C14_1 C19_1 C20_1 176.8(2) . . . . ?
N11_1 C14_1 C19_1 C20_1 -3.0(3) . . . . ?
C18_1 C19_1 C20_1 C22_1 70.3(3) . . . . ?
C14_1 C19_1 C20_1 C22_1 -107.7(3) . . . . ?
C18_1 C19_1 C20_1 C21_1 -54.7(4) . . . . ?
C14_1 C19_1 C20_1 C21_1 127.3(3) . . . . ?
C16_1 C15_1 C23_1 C24_1 -47.6(4) . . . . ?
C14_1 C15_1 C23_1 C24_1 131.8(3) . . . . ?
C16_1 C15_1 C23_1 C25_1 75.8(4) . . . . ?
C14_1 C15_1 C23_1 C25_1 -104.7(4) . . . . ?
B2_1 B1_1 C1_2 N2_2 -124.2(3) . . . . ?
B2_1 B1_1 C1_2 N5_2 55.2(3) . . . . ?
N5_2 C1_2 N2_2 C13_2 -173.4(2) . . . . ?
B1_1 C1_2 N2_2 C13_2 6.1(4) . . . . ?
N5_2 C1_2 N2_2 C3_2 -5.0(3) . . . . ?
B1_1 C1_2 N2_2 C3_2 174.4(2) . . . . ?
C1_2 N2_2 C3_2 C4_2 13.8(3) . . . . ?
C13_2 N2_2 C3_2 C4_2 -177.2(2) . . . . ?
N2_2 C3_2 C4_2 N5_2 -16.1(3) . . . . ?
N2_2 C1_2 N5_2 C6_2 -161.0(2) . . . . ?
B1_1 C1_2 N5_2 C6_2 19.5(4) . . . . ?
N2_2 C1_2 N5_2 C4_2 -6.8(3) . . . . ?
B1_1 C1_2 N5_2 C4_2 173.7(2) . . . . ?
C3_2 C4_2 N5_2 C1_2 14.9(3) . . . . ?
C3_2 C4_2 N5_2 C6_2 170.5(2) . . . . ?
C1_2 N5_2 C6_2 C7_2 -126.2(3) . . . . ?
C4_2 N5_2 C6_2 C7_2 81.4(3) . . . . ?
C1_2 N5_2 C6_2 C11_2 59.5(3) . . . . ?
C4_2 N5_2 C6_2 C11_2 -92.8(3) . . . . ?
C11_2 C6_2 C7_2 C8_2 -2.7(4) . . . . ?
N5_2 C6_2 C7_2 C8_2 -176.8(2) . . . . ?
C6_2 C7_2 C8_2 C9_2 0.0(4) . . . . ?
C7_2 C8_2 C9_2 C10_2 1.8(4) . . . . ?
C8_2 C9_2 C10_2 C11_2 -1.0(4) . . . . ?
C7_2 C6_2 C11_2 C10_2 3.5(4) . . . . ?
N5_2 C6_2 C11_2 C10_2 177.5(2) . . . . ?
C7_2 C6_2 C11_2 C12_2 -175.5(3) . . . . ?
N5_2 C6_2 C11_2 C12_2 -1.5(4) . . . . ?
C9_2 C10_2 C11_2 C6_2 -1.7(4) . . . . ?
C9_2 C10_2 C11_2 C12_2 177.3(3) . . . . ?
C1_2 N2_2 C13_2 C18_2 87.1(3) . . . . ?
C3_2 N2_2 C13_2 C18_2 -80.4(3) . . . . ?
C1_2 N2_2 C13_2 C14_2 -95.3(3) . . . . ?
C3_2 N2_2 C13_2 C14_2 97.2(3) . . . . ?
C18_2 C13_2 C14_2 C15_2 2.3(3) . . . . ?
N2_2 C13_2 C14_2 C15_2 -175.2(2) . . . . ?
C18_2 C13_2 C14_2 C19_2 -177.3(2) . . . . ?
N2_2 C13_2 C14_2 C19_2 5.3(3) . . . . ?
C13_2 C14_2 C15_2 C16_2 0.3(4) . . . . ?
C19_2 C14_2 C15_2 C16_2 179.9(2) . . . . ?
C14_2 C15_2 C16_2 C17_2 -1.8(4) . . . . ?
C15_2 C16_2 C17_2 C18_2 0.8(4) . . . . ?
C14_2 C13_2 C18_2 C17_2 -3.2(3) . . . . ?
N2_2 C13_2 C18_2 C17_2 174.2(2) . . . . ?
C14_2 C13_2 C18_2 C22_2 175.3(2) . . . . ?
N2_2 C13_2 C18_2 C22_2 -7.3(3) . . . . ?
C16_2 C17_2 C18_2 C13_2 1.6(3) . . . . ?
C16_2 C17_2 C18_2 C22_2 -176.9(2) . . . . ?
C15_2 C14_2 C19_2 C21_2 72.4(3) . . . . ?
C13_2 C14_2 C19_2 C21_2 -108.1(3) . . . . ?
C15_2 C14_2 C19_2 C20_2 -51.5(3) . . . . ?
C13_2 C14_2 C19_2 C20_2 128.0(3) . . . . ?
C13_2 C18_2 C22_2 C24_2 119.8(2) . . . . ?
C17_2 C18_2 C22_2 C24_2 -61.7(3) . . . . ?
C13_2 C18_2 C22_2 C23_2 -116.8(2) . . . . ?
C17_2 C18_2 C22_2 C23_2 61.7(3) . . . . ?



####################################################################### 
# 
# 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_diborene_3
_database_code_depnum_ccdc_archive 'CCDC 2447649'
loop_
_audit_author_name
_audit_author_address
'Cornelius Mihm'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2025-04-29 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.6d (K.Radacki, 2005-25)'
_audit_creation_date             2025-04-28
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C44 H54 B2 N4, C22 H28 B I N2'
_chemical_formula_sum            'C66 H82 B3 I N6'
_chemical_formula_weight         1118.70
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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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


_cell_length_a                   15.6024(3)
_cell_length_b                   21.2733(2)
_cell_length_c                   21.6009(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.274(2)
_cell_angle_gamma                90
_cell_volume                     7157.95(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    32292
_cell_measurement_theta_min      2.8390
_cell_measurement_theta_max      68.2340

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.792
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.89a (Rigaku Oxford Diffraction, 2023) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0351
0 1 0 0.0843
0 1 1 0.0685
0 -1 -1 0.0516
0 -1 1 0.0457
0 0 1 0.0572
0 0 -1 0.0664
0 1 -1 0.0580
1 0 0 0.0276
-1 0 0 0.0276
-1 -1 0 0.0267
-1 1 0 0.0513
1 -1 0 0.0234
1 1 0 0.0687

_shelx_estimated_absorpt_T_min   0.659
_shelx_estimated_absorpt_T_max   0.804
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     99.00 124.00   0.50    0.34    --   85.25  55.00   6.38   50
  2  ω     99.00 133.00   0.50    0.34    --   85.25  54.00  52.22   68
  3  ω    109.00 134.00   0.50    0.34    --   85.25  45.00  31.87   50
  4  ω     97.00 135.00   0.50    0.34    --   85.25  32.00 -14.43   76
  5  ω     59.00  93.00   0.50    0.34    --   46.00  52.00  19.61   68
  6  ω     62.00  90.00   0.50    0.34    --   46.00  52.00 -28.41   56
  7  ω     78.00 125.00   0.50    0.34    --   85.25  21.00-167.79   94
  8  ω    100.00 134.00   0.50    0.34    --   85.25  42.00-106.22   68
  9  ω    105.00 136.00   0.50    0.34    --   85.25  30.00 -80.75   62
 10  ω     71.00  99.00   0.50    0.34    --   82.26  15.00 -90.00   56
 11  ω     63.00 134.00   0.50    0.34    --   85.25  13.00   5.18  142
 12  ω     93.00 127.00   0.50    0.34    --   82.26  15.00  90.00   68
 13  ω     98.00 133.00   0.50    0.34    --   85.25  16.00 150.32   70
 14  ω     63.00  92.00   0.50    0.34    --   85.25  16.00 150.32   58
 15  ω     47.00  72.00   0.50    0.34    --   82.26  15.00  90.00   50
 16  ω    104.00 134.00   0.50    0.34    --   85.25  12.00-138.29   60
 17  ω     48.00  83.00   0.50    0.34    --   85.25 -83.00 -77.14   70
 18  ω     39.00  76.00   0.50    0.34    --   85.25-137.00 -89.23   74
 19  ω     62.00  88.00   0.50    0.34    --   85.25-140.00 -25.93   52
 20  ω     42.00 103.00   0.50    0.34    --   85.25-132.00-158.88  122
 21  ω     40.00 102.00   0.50    0.34    --   85.25-129.00 -42.18  124
 22  ω     39.00  68.00   0.50    0.34    --   85.25-126.00  66.22   58
 23  ω     69.00 106.00   0.50    0.34    --   85.25-136.00 105.72   74
 24  ω     68.00 101.00   0.50    0.34    --   85.25-126.00 161.06   66
 25  ω     39.00  66.00   0.50    0.34    --   85.25-126.00 161.06   54
 26  ω     39.00  90.00   0.50    0.34    --   85.25-139.00 158.85  102
 27  ω     44.00  69.00   0.50    0.34    --   82.26-123.00  94.00   50
 28  ω     37.00  94.00   0.50    0.34    --   71.26-123.00  94.00  114
 29  ω     18.00  84.00   0.50    0.34    --   58.45-123.00  94.00  132
 30  ω     48.00  89.00   0.50    0.34    --   85.25-113.00 109.23   82
 31  ω     43.00  97.00   0.50    0.34    --   85.25-119.00  22.70  108
 32  ω     37.00  62.00   0.50    0.34    --   82.26-112.00 120.00   50
 33  ω     42.00  68.00   0.50    0.34    --   82.26-112.00  90.00   52
 34  ω     42.00  74.00   0.50    0.34    --   85.25-109.00  57.91   64
 35  ω     39.00  80.00   0.50    0.34    --   85.25-125.00 -72.55   82
 36  ω     43.00  90.00   0.50    0.34    --   85.25-108.00 -28.65   94
 37  ω     67.00 101.00   0.50    0.34    --   85.25-126.00 -78.56   68
 38  ω     48.00  93.00   0.50    0.34    --   85.25-101.00 -23.11   90
 39  ω     64.00  91.00   0.50    0.34    --   85.25-111.00 -82.43   54
 40  ω     40.00  65.00   0.50    0.34    --   85.25-105.00-159.26   50
 41  ω     47.00  93.00   0.50    0.34    --   85.25-101.00-170.94   92
 42  ω     43.00  92.00   0.50    0.34    --   85.25 -95.00-142.37   98
 43  ω     50.00  92.00   0.50    0.34    --   85.25 -96.00  23.60   84
 44  ω     63.00  90.00   0.50    0.34    --   82.26 -95.00  60.00   54
 45  ω     64.00  90.00   0.50    0.34    --   82.26 -95.00  90.00   52
 46  ω     40.00  65.00   0.50    0.34    --   82.26 -95.00 150.00   50
 47  ω     92.00 126.00   0.50    0.34    --   85.25 137.00 -53.48   68
 48  ω     48.00  74.00   0.50    0.34    --   85.25 -87.00-170.16   52
 49  ω   -106.00 -42.00   0.50    0.34    --  -79.50 136.00-137.36  128
 50  ω    -96.00 -53.00   0.50    0.34    --  -79.50 115.00 -45.09   86
 51  ω    -97.00 -33.00   0.50    0.34    --  -79.50 116.00 124.82  128
 52  ω    -69.00 -26.00   0.50    0.34    --  -60.36 123.00 174.00   86
 53  ω    -83.00 -58.00   0.50    0.34    --  -69.85 123.00 174.00   50
 54  ω    -89.00 -64.00   0.50    0.34    --  -76.37 123.00 174.00   50
 55  ω    -97.00 -59.00   0.50    0.34    --  -78.00 114.00 118.59   76
 56  ω    -97.00 -72.00   0.50    0.34    --  -78.00 114.00 -84.01   50
 57  ω   -123.00 -98.00   0.50    0.34    --  -79.50 -66.00  43.95   50
 58  ω   -115.00 -90.00   0.50    0.34    --  -70.00 -55.00 142.62   50
 59  ω   -119.00 -92.00   0.50    0.34    --  -79.50 -62.00 -30.31   54
 60  ω   -115.00 -85.00   0.50    0.34    --  -70.00 -57.00-166.66   60
 61  ω   -126.00 -92.00   0.50    0.34    --  -79.50 -57.00-107.93   68
 62  ω    -98.00 -72.00   0.50    0.34    --  -58.00 -50.00 -56.89   52
 63  ω   -124.00 -99.00   0.50    0.34    --  -79.50 -65.00 -47.00   50
 64  ω    -93.00 -65.00   0.50    0.34    --  -46.00 -51.00  59.09   56
 65  ω   -103.00 -68.00   0.50    0.34    --  -54.00 -50.00  88.02   70
 66  ω   -122.00 -93.00   0.50    0.34    --  -79.50 -50.00  75.59   58
 67  ω   -125.00 -93.00   0.50    0.34    --  -79.50 -48.00 175.24   64
 68  ω   -125.00 -94.00   0.50    0.34    --  -79.50-119.00 138.40   62
 69  ω   -126.00-101.00   0.50    0.34    --  -79.50-120.00-103.96   50
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0669239000
_diffrn_orient_matrix_UB_12      0.0001330000
_diffrn_orient_matrix_UB_13      0.0497098000
_diffrn_orient_matrix_UB_21      -0.0720984000
_diffrn_orient_matrix_UB_22      -0.0098612000
_diffrn_orient_matrix_UB_23      -0.0508209000
_diffrn_orient_matrix_UB_31      0.0097351000
_diffrn_orient_matrix_UB_32      -0.0717759000
_diffrn_orient_matrix_UB_33      0.0070606000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            146852
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.837
_diffrn_reflns_theta_max         76.644
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14662
_reflns_number_gt                10936
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. Structure factors included 
 contributions from the .fab file. _reflns_Friedel_fraction is defined as the 
 number of unique Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and systematic 
 absences.
;
# start Validation Reply Form
_vrf_PLAT359_CoMi069_CoMi_a_sq   
;
PROBLEM: Long   (X,Y,Z)-B-H Distance  B1_1     - H1_1           1.28 Ang.  
RESPONSE: There is probably a hydrogen iodine disorder with a very low occupancy factor, 
provoking a elongated a B-H bond. 
;
# end Validation Reply Form
_computing_data_collection       
;
 CrysAlisPro system (CCD 42.102a 64-bit (release 15-09-2023))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
 There is a whole molecule disorder on the diborene molecule with an 
 occupancy factor of 0.5. Idealized geometry of three otolyl-substituents 
 were applied using AFIX 6. The displacement parameters of atoms C1_2 to 
 C12_61 were restrained with RIGU keyword (esd = 0.004) in ShelXL input 
 ('enhanced rigid bond' restraint). The Uij displacement parameters of 
 atoms C1_2 to C12_61 were restrained with a similarity restraint SIMU (esd = 
 0.009) and ISOR (esd = 0.018). Idealized geometry of NHC ligand were applied 
 using SADI (N5 to C6; C3 to C4). The unit cell contains solvent molecules 
 which have been treated as a diffuse contribution to the overall scattering 
 without specific atom positions by SQUEEZE/PLATON.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1226P)²+5.6207P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14662
_refine_ls_number_parameters     1085
_refine_ls_number_restraints     3150
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.2109
_refine_ls_wR_factor_gt          0.1936
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      0.951
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.081
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.080
_geom_special_details            
;
 
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
H1_1 H 0.262(3) 0.5265(19) 0.549(2) 0.046(11) Uiso 1 1 d . . . . .
B1_1 B 0.2936(3) 0.4714(2) 0.5570(2) 0.0484(11) Uani 1 1 d . . . . .
I2_1 I 0.21312(2) 0.43096(2) 0.63057(2) 0.06689(14) Uani 1 1 d . . . . .
C3_1 C 0.2929(3) 0.42683(16) 0.49696(18) 0.0402(8) Uani 1 1 d . . . . .
N4_1 N 0.2373(2) 0.40683(15) 0.45187(15) 0.0425(7) Uani 1 1 d . . . . .
C5_1 C 0.2827(3) 0.3701(2) 0.4054(2) 0.0505(10) Uani 1 1 d . . . . .
H5A_1 H 0.275896 0.389924 0.363916 0.061 Uiso 1 1 calc R U . . .
H5B_1 H 0.260813 0.326492 0.402611 0.061 Uiso 1 1 calc R U . . .
C6_1 C 0.3766(3) 0.37137(17) 0.42991(17) 0.0420(8) Uani 1 1 d . . . . .
H6A_1 H 0.398700 0.328413 0.438277 0.050 Uiso 1 1 calc R U . . .
H6B_1 H 0.413372 0.392636 0.400491 0.050 Uiso 1 1 calc R U . . .
N7_1 N 0.3715(2) 0.40762(14) 0.48752(14) 0.0385(7) Uani 1 1 d . . . . .
C8_1 C 0.4345(3) 0.42963(16) 0.53345(18) 0.0409(8) Uani 1 1 d . . . . .
C9_1 C 0.3932(3) 0.46629(17) 0.57701(18) 0.0476(9) Uani 1 1 d . . . . .
C10_1 C 0.4444(3) 0.4919(2) 0.6255(2) 0.0564(11) Uani 1 1 d . . . . .
H10_1 H 0.419077 0.517272 0.655707 0.068 Uiso 1 1 calc R U . . .
C11_1 C 0.5310(4) 0.4807(2) 0.6302(2) 0.0599(12) Uani 1 1 d . . . . .
H11_1 H 0.565127 0.497501 0.664067 0.072 Uiso 1 1 calc R U . . .
C12_1 C 0.5688(3) 0.4452(2) 0.5859(2) 0.0537(11) Uani 1 1 d . . . . .
H12_1 H 0.629109 0.438853 0.589771 0.064 Uiso 1 1 calc R U . . .
C13_1 C 0.5220(3) 0.41821(17) 0.53544(19) 0.0444(9) Uani 1 1 d . . . . .
C14_1 C 0.5665(3) 0.3806(2) 0.4879(2) 0.0564(11) Uani 1 1 d . . . . .
H14A_1 H 0.628279 0.379331 0.498942 0.085 Uiso 1 1 calc R U . . .
H14B_1 H 0.556596 0.400155 0.447035 0.085 Uiso 1 1 calc R U . . .
H14C_1 H 0.543634 0.337645 0.486644 0.085 Uiso 1 1 calc R U . . .
C15_1 C 0.1480(3) 0.42266(18) 0.44450(19) 0.0445(9) Uani 1 1 d . . . . .
C16_1 C 0.1245(3) 0.48310(19) 0.42265(19) 0.0466(9) Uani 1 1 d . . . . .
C17_1 C 0.0375(3) 0.4964(2) 0.4160(2) 0.0521(10) Uani 1 1 d . . . . .
H17_1 H 0.019601 0.536899 0.402092 0.063 Uiso 1 1 calc R U . . .
C18_1 C -0.0239(3) 0.4523(2) 0.4291(2) 0.0571(11) Uani 1 1 d . . . . .
H18_1 H -0.083159 0.462739 0.424346 0.068 Uiso 1 1 calc R U . . .
C19_1 C 0.0010(3) 0.3932(2) 0.4492(2) 0.0544(10) Uani 1 1 d . . . . .
H19_1 H -0.041602 0.362854 0.457251 0.065 Uiso 1 1 calc R U . . .
C20_1 C 0.0868(3) 0.37716(19) 0.4578(2) 0.0478(9) Uani 1 1 d . . . . .
C21_1 C 0.1118(3) 0.3117(2) 0.4808(2) 0.0576(11) Uani 1 1 d . . . . .
H21_1 H 0.175244 0.311269 0.490397 0.069 Uiso 1 1 calc R U . . .
C22_1 C 0.0911(4) 0.2631(2) 0.4297(3) 0.0745(15) Uani 1 1 d . . . . .
H22A_1 H 0.109192 0.221287 0.444402 0.112 Uiso 1 1 calc R U . . .
H22B_1 H 0.121761 0.273979 0.392827 0.112 Uiso 1 1 calc R U . . .
H22C_1 H 0.029169 0.262893 0.419195 0.112 Uiso 1 1 calc R U . . .
C23_1 C 0.0683(4) 0.2942(3) 0.5399(3) 0.0733(14) Uani 1 1 d . . . . .
H23A_1 H 0.088965 0.253027 0.554535 0.110 Uiso 1 1 calc R U . . .
H23B_1 H 0.005956 0.292487 0.531227 0.110 Uiso 1 1 calc R U . . .
H23C_1 H 0.081874 0.325904 0.571890 0.110 Uiso 1 1 calc R U . . .
C24_1 C 0.1907(3) 0.5314(2) 0.4053(2) 0.0506(10) Uani 1 1 d . . . . .
H24_1 H 0.246733 0.518710 0.426333 0.061 Uiso 1 1 calc R U . . .
C25_1 C 0.2020(4) 0.5297(3) 0.3366(2) 0.0752(15) Uani 1 1 d . . . . .
H25A_1 H 0.247838 0.558730 0.326429 0.113 Uiso 1 1 calc R U . . .
H25B_1 H 0.148220 0.542248 0.314269 0.113 Uiso 1 1 calc R U . . .
H25C_1 H 0.217145 0.486944 0.324309 0.113 Uiso 1 1 calc R U . . .
C26_1 C 0.1711(3) 0.5968(2) 0.4273(3) 0.0664(13) Uani 1 1 d . . . . .
H26A_1 H 0.218274 0.625086 0.418114 0.100 Uiso 1 1 calc R U . . .
H26B_1 H 0.164420 0.596129 0.472172 0.100 Uiso 1 1 calc R U . . .
H26C_1 H 0.117752 0.611778 0.406069 0.100 Uiso 1 1 calc R U . . .
C1_2 C 0.3008(15) 0.3022(9) 0.2419(12) 0.0502(16) Uani 0.505(10) 1 d . U P A 1
N2_2 N 0.2437(15) 0.2893(12) 0.1975(9) 0.0566(18) Uani 0.505(10) 1 d . U P A 1
C3_2 C 0.2289(8) 0.2232(6) 0.1911(5) 0.0566(19) Uani 0.505(10) 1 d D U P A 1
H3A_2 H 0.265358 0.203853 0.160205 0.068 Uiso 0.505(10) 1 calc R U P A 1
H3B_2 H 0.167801 0.213361 0.180407 0.068 Uiso 0.505(10) 1 calc R U P A 1
C4_2 C 0.2561(8) 0.2041(6) 0.2565(5) 0.0511(19) Uani 0.505(10) 1 d D U P A 1
H4A_2 H 0.206014 0.201272 0.282469 0.061 Uiso 0.505(10) 1 calc R U P A 1
H4B_2 H 0.286007 0.163010 0.257138 0.061 Uiso 0.505(10) 1 calc R U P A 1
N5_2 N 0.3138(9) 0.2540(10) 0.2781(8) 0.0478(16) Uani 0.505(10) 1 d D U P A 1
C6_2 C 0.3825(6) 0.2445(6) 0.3219(5) 0.0441(15) Uani 0.505(10) 1 d DG U P A 1
C7_2 C 0.3795(5) 0.1982(5) 0.3671(5) 0.0426(16) Uani 0.505(10) 1 d G U P A 1
C8_2 C 0.4506(6) 0.1873(5) 0.4075(5) 0.0466(19) Uani 0.505(10) 1 d G U P A 1
H8_2 H 0.448456 0.155723 0.438391 0.056 Uiso 0.505(10) 1 calc R U P A 1
C9_2 C 0.5247(6) 0.2228(6) 0.4025(6) 0.0459(19) Uani 0.505(10) 1 d G U P A 1
H9_2 H 0.573315 0.215338 0.430083 0.055 Uiso 0.505(10) 1 calc R U P A 1
C10_2 C 0.5278(6) 0.2690(6) 0.3573(7) 0.0442(17) Uani 0.505(10) 1 d G U P A 1
H10_2 H 0.578492 0.293214 0.353885 0.053 Uiso 0.505(10) 1 calc R U P A 1
C11_2 C 0.4567(7) 0.2799(6) 0.3169(6) 0.0455(17) Uani 0.505(10) 1 d G U P A 1
C12_2 C 0.2989(6) 0.1597(7) 0.3810(6) 0.053(3) Uani 0.505(10) 1 d G U P A 1
H12A_2 H 0.252072 0.170149 0.350529 0.079 Uiso 0.505(10) 1 calc R U P A 1
H12B_2 H 0.311895 0.114720 0.378451 0.079 Uiso 0.505(10) 1 calc R U P A 1
H12C_2 H 0.281510 0.169741 0.422722 0.079 Uiso 0.505(10) 1 calc R U P A 1
B1_3 B 0.3578(12) 0.3634(12) 0.2458(14) 0.0474(17) Uani 0.505(10) 1 d . U P A 1
B2_3 B 0.4479(10) 0.3412(10) 0.2743(11) 0.0456(17) Uani 0.505(10) 1 d . U P A 1
C1_4 C 0.5206(12) 0.3795(13) 0.2458(13) 0.0450(17) Uani 0.505(10) 1 d . U P A 1
N2_4 N 0.6167(10) 0.3658(9) 0.2375(8) 0.0475(17) Uani 0.505(10) 1 d . U P A 1
C3_4 C 0.6516(9) 0.4080(7) 0.1920(6) 0.052(2) Uani 0.505(10) 1 d D U P A 1
H3A_4 H 0.647370 0.389430 0.149917 0.062 Uiso 0.505(10) 1 calc R U P A 1
H3B_4 H 0.712275 0.418710 0.203221 0.062 Uiso 0.505(10) 1 calc R U P A 1
C4_4 C 0.5953(9) 0.4637(7) 0.1960(6) 0.050(2) Uani 0.505(10) 1 d D U P A 1
H4A_4 H 0.587475 0.484441 0.154984 0.060 Uiso 0.505(10) 1 calc R U P A 1
H4B_4 H 0.620924 0.494448 0.226078 0.060 Uiso 0.505(10) 1 calc R U P A 1
N5_4 N 0.5029(9) 0.4386(10) 0.2187(13) 0.0464(16) Uani 0.505(10) 1 d D U P A 1
C6_4 C 0.4213(6) 0.4669(5) 0.2168(5) 0.0480(17) Uani 0.505(10) 1 d DG U P A 1
C7_4 C 0.4134(5) 0.5298(5) 0.1998(5) 0.0475(17) Uani 0.505(10) 1 d G U P A 1
C8_4 C 0.3327(6) 0.5554(4) 0.1856(5) 0.0514(19) Uani 0.505(10) 1 d G U P A 1
H8_4 H 0.327297 0.598317 0.174000 0.062 Uiso 0.505(10) 1 calc R U P A 1
C9_4 C 0.2598(5) 0.5181(5) 0.1884(5) 0.057(2) Uani 0.505(10) 1 d G U P A 1
H9_4 H 0.204674 0.535550 0.178677 0.069 Uiso 0.505(10) 1 calc R U P A 1
C10_4 C 0.2677(6) 0.4552(5) 0.2054(5) 0.0506(18) Uani 0.505(10) 1 d G U P A 1
H10_4 H 0.217947 0.429744 0.207253 0.061 Uiso 0.505(10) 1 calc R U P A 1
C11_4 C 0.3485(7) 0.4297(4) 0.2195(5) 0.0444(15) Uani 0.505(10) 1 d G U P A 1
C12_4 C 0.4850(6) 0.5794(6) 0.2076(8) 0.053(3) Uani 0.505(10) 1 d G U P A 1
H12A_4 H 0.463394 0.620009 0.192114 0.079 Uiso 0.505(10) 1 calc R U P A 1
H12B_4 H 0.503393 0.583199 0.251579 0.079 Uiso 0.505(10) 1 calc R U P A 1
H12C_4 H 0.533938 0.566467 0.184049 0.079 Uiso 0.505(10) 1 calc R U P A 1
C1_5 C 0.6578(12) 0.3056(11) 0.2467(10) 0.0494(18) Uani 0.505(10) 1 d . U P A 1
C2_5 C 0.6344(10) 0.2549(10) 0.2080(10) 0.0499(19) Uani 0.505(10) 1 d . U P A 1
C3_5 C 0.6826(10) 0.1983(10) 0.2168(10) 0.054(2) Uani 0.505(10) 1 d . U P A 1
H3_5 H 0.667991 0.162227 0.192575 0.064 Uiso 0.505(10) 1 calc R U P A 1
C4_5 C 0.7515(11) 0.1961(9) 0.2612(8) 0.056(2) Uani 0.505(10) 1 d . U P A 1
H4_5 H 0.784010 0.158610 0.267341 0.067 Uiso 0.505(10) 1 calc R U P A 1
C5_5 C 0.7717(14) 0.2497(9) 0.2964(9) 0.058(2) Uani 0.505(10) 1 d . U P A 1
H5_5 H 0.818570 0.248187 0.326464 0.069 Uiso 0.505(10) 1 calc R U P A 1
C6_5 C 0.7268(14) 0.3033(12) 0.2890(11) 0.0554(18) Uani 0.505(10) 1 d . U P A 1
C7_5 C 0.7480(15) 0.3601(10) 0.3178(7) 0.061(2) Uani 0.505(10) 1 d . U P A 1
H7_5 H 0.698015 0.389378 0.312001 0.073 Uiso 0.505(10) 1 calc R U P A 1
C8_5 C 0.5629(9) 0.2571(10) 0.1569(10) 0.051(2) Uani 0.505(10) 1 d . U P A 1
H8_5 H 0.533250 0.298681 0.158730 0.061 Uiso 0.505(10) 1 calc R U P A 1
C9_5 C 0.6013(11) 0.2505(11) 0.0927(10) 0.059(3) Uani 0.505(10) 1 d . U P A 1
H9A_5 H 0.643030 0.284200 0.087270 0.089 Uiso 0.505(10) 1 calc R U P A 1
H9B_5 H 0.630042 0.209653 0.090065 0.089 Uiso 0.505(10) 1 calc R U P A 1
H9C_5 H 0.555256 0.253352 0.059995 0.089 Uiso 0.505(10) 1 calc R U P A 1
C10_5 C 0.4981(12) 0.2057(12) 0.1670(13) 0.054(3) Uani 0.505(10) 1 d . U P A 1
H10A_5 H 0.452352 0.207454 0.133947 0.081 Uiso 0.505(10) 1 calc R U P A 1
H10B_5 H 0.526566 0.164705 0.166202 0.081 Uiso 0.505(10) 1 calc R U P A 1
H10C_5 H 0.473316 0.211757 0.207215 0.081 Uiso 0.505(10) 1 calc R U P A 1
C11_5 C 0.8269(19) 0.3910(14) 0.2906(9) 0.083(4) Uani 0.505(10) 1 d . U P A 1
H11A_5 H 0.839651 0.430794 0.312079 0.125 Uiso 0.505(10) 1 calc R U P A 1
H11B_5 H 0.876416 0.362797 0.296232 0.125 Uiso 0.505(10) 1 calc R U P A 1
H11C_5 H 0.814879 0.399045 0.246311 0.125 Uiso 0.505(10) 1 calc R U P A 1
C12_5 C 0.7663(17) 0.3476(8) 0.3898(10) 0.060(3) Uani 0.505(10) 1 d . U P A 1
H12A_5 H 0.781391 0.387248 0.410738 0.089 Uiso 0.505(10) 1 calc R U P A 1
H12B_5 H 0.714901 0.329907 0.407107 0.089 Uiso 0.505(10) 1 calc R U P A 1
H12C_5 H 0.814057 0.317853 0.395865 0.089 Uiso 0.505(10) 1 calc R U P A 1
C1_6 C 0.2005(18) 0.3321(12) 0.1500(10) 0.0606(18) Uani 0.495(10) 1 d . U P A 2
C2_6 C 0.1144(14) 0.3546(9) 0.1559(7) 0.0686(19) Uani 0.495(10) 1 d . U P A 2
C3_6 C 0.0767(11) 0.3915(7) 0.1075(8) 0.069(2) Uani 0.495(10) 1 d . U P A 2
H3_6 H 0.019554 0.406486 0.109273 0.083 Uiso 0.495(10) 1 calc R U P A 2
C4_6 C 0.1244(10) 0.4053(8) 0.0579(7) 0.068(2) Uani 0.495(10) 1 d . U P A 2
H4_6 H 0.100074 0.431983 0.026248 0.082 Uiso 0.495(10) 1 calc R U P A 2
C5_6 C 0.2035(11) 0.3829(9) 0.0520(9) 0.064(2) Uani 0.495(10) 1 d . U P A 2
H5_6 H 0.232696 0.393624 0.016037 0.077 Uiso 0.495(10) 1 calc R U P A 2
C6_6 C 0.2452(15) 0.3442(13) 0.0967(11) 0.0598(19) Uani 0.495(10) 1 d . U P A 2
C7_6 C 0.332(3) 0.316(3) 0.090(3) 0.059(2) Uani 0.495(10) 1 d . U P A 2
H7_6 H 0.351951 0.296807 0.130399 0.071 Uiso 0.495(10) 1 calc R U P A 2
C8_6 C 0.0623(10) 0.3364(8) 0.2118(7) 0.074(2) Uani 0.495(10) 1 d . U P A 2
H8_6 H 0.091766 0.297211 0.227290 0.089 Uiso 0.495(10) 1 calc R U P A 2
C9_6 C -0.0278(9) 0.3137(8) 0.1948(7) 0.088(3) Uani 0.495(10) 1 d . U P A 2
H9A_6 H -0.027187 0.286196 0.158451 0.132 Uiso 0.495(10) 1 calc R U P A 2
H9B_6 H -0.049553 0.290342 0.229722 0.132 Uiso 0.495(10) 1 calc R U P A 2
H9C_6 H -0.065094 0.349911 0.185245 0.132 Uiso 0.495(10) 1 calc R U P A 2
C10_6 C 0.0714(14) 0.3786(8) 0.2662(9) 0.078(4) Uani 0.495(10) 1 d . U P A 2
H10A_6 H 0.131770 0.390664 0.273393 0.117 Uiso 0.495(10) 1 calc R U P A 2
H10B_6 H 0.036464 0.416368 0.258303 0.117 Uiso 0.495(10) 1 calc R U P A 2
H10C_6 H 0.052004 0.356799 0.302780 0.117 Uiso 0.495(10) 1 calc R U P A 2
C11_6 C 0.3980(14) 0.3645(13) 0.0709(14) 0.057(4) Uani 0.495(10) 1 d . U P A 2
H11A_6 H 0.453565 0.343759 0.067153 0.085 Uiso 0.495(10) 1 calc R U P A 2
H11B_6 H 0.379083 0.383182 0.030966 0.085 Uiso 0.495(10) 1 calc R U P A 2
H11C_6 H 0.403936 0.397611 0.102459 0.085 Uiso 0.495(10) 1 calc R U P A 2
C12_6 C 0.327(3) 0.265(2) 0.040(2) 0.061(4) Uani 0.495(10) 1 d . U P A 2
H12A_6 H 0.384385 0.247345 0.036416 0.091 Uiso 0.495(10) 1 calc R U P A 2
H12B_6 H 0.287420 0.232293 0.051902 0.091 Uiso 0.495(10) 1 calc R U P A 2
H12C_6 H 0.306779 0.283833 0.000571 0.091 Uiso 0.495(10) 1 calc R U P A 2
C1_21 C 0.3097(15) 0.3098(9) 0.2443(13) 0.0505(17) Uani 0.495(10) 1 d . U P A 2
N2_21 N 0.2346(15) 0.2922(12) 0.2053(9) 0.0557(18) Uani 0.495(10) 1 d . U P A 2
C3_21 C 0.2154(8) 0.2232(6) 0.2120(6) 0.061(2) Uani 0.495(10) 1 d D U P A 2
H3A_21 H 0.159101 0.217534 0.230197 0.074 Uiso 0.495(10) 1 calc R U P A 2
H3B_21 H 0.213195 0.202534 0.170870 0.074 Uiso 0.495(10) 1 calc R U P A 2
C4_21 C 0.2853(8) 0.1948(6) 0.2535(6) 0.0540(19) Uani 0.495(10) 1 d D U P A 2
H4A_21 H 0.324607 0.168938 0.229698 0.065 Uiso 0.495(10) 1 calc R U P A 2
H4B_21 H 0.261392 0.168643 0.286309 0.065 Uiso 0.495(10) 1 calc R U P A 2
N5_21 N 0.3305(9) 0.2529(10) 0.2808(9) 0.0483(16) Uani 0.495(10) 1 d D U P A 2
C6_21 C 0.4019(6) 0.2479(6) 0.3245(6) 0.0452(16) Uani 0.495(10) 1 d DG U P A 2
C7_21 C 0.4022(6) 0.2023(5) 0.3706(5) 0.0477(18) Uani 0.495(10) 1 d G U P A 2
C8_21 C 0.4741(6) 0.1947(5) 0.4109(6) 0.0454(19) Uani 0.495(10) 1 d G U P A 2
H8_21 H 0.474267 0.163497 0.442387 0.054 Uiso 0.495(10) 1 calc R U P A 2
C9_21 C 0.5457(6) 0.2326(6) 0.4051(6) 0.0460(19) Uani 0.495(10) 1 d G U P A 2
H9_21 H 0.594812 0.227420 0.432687 0.055 Uiso 0.495(10) 1 calc R U P A 2
C10_21 C 0.5454(6) 0.2783(6) 0.3590(7) 0.0467(18) Uani 0.495(10) 1 d G U P A 2
H10_21 H 0.594315 0.304205 0.355099 0.056 Uiso 0.495(10) 1 calc R U P A 2
C11_21 C 0.4735(7) 0.2859(6) 0.3187(6) 0.0418(15) Uani 0.495(10) 1 d G U P A 2
C12_21 C 0.3238(7) 0.1635(7) 0.3877(7) 0.052(3) Uani 0.495(10) 1 d G U P A 2
H12A_21 H 0.275931 0.171287 0.357298 0.078 Uiso 0.495(10) 1 calc R U P A 2
H12B_21 H 0.338451 0.118666 0.387635 0.078 Uiso 0.495(10) 1 calc R U P A 2
H12C_21 H 0.307076 0.175680 0.429050 0.078 Uiso 0.495(10) 1 calc R U P A 2
B1_31 B 0.3720(12) 0.3656(13) 0.2465(14) 0.0481(18) Uani 0.495(10) 1 d . U P A
2
B2_31 B 0.4644(11) 0.3451(10) 0.2747(11) 0.0453(17) Uani 0.495(10) 1 d . U P A
2
C1_41 C 0.5337(12) 0.3816(13) 0.2450(14) 0.0451(17) Uani 0.495(10) 1 d . U P A
2
N2_41 N 0.6020(10) 0.3629(9) 0.2287(8) 0.0468(17) Uani 0.495(10) 1 d . U P A 2
C3_41 C 0.6317(9) 0.4035(7) 0.1780(6) 0.051(2) Uani 0.495(10) 1 d D U P A 2
H3A_41 H 0.693475 0.413681 0.184695 0.061 Uiso 0.495(10) 1 calc R U P A 2
H3B_41 H 0.621996 0.382836 0.137092 0.061 Uiso 0.495(10) 1 calc R U P A 2
C4_41 C 0.5781(9) 0.4606(7) 0.1822(7) 0.052(2) Uani 0.495(10) 1 d D U P A 2
H4A_41 H 0.610839 0.495961 0.201639 0.062 Uiso 0.495(10) 1 calc R U P A 2
H4B_41 H 0.553294 0.473723 0.140976 0.062 Uiso 0.495(10) 1 calc R U P A 2
N5_41 N 0.5167(9) 0.4393(11) 0.2190(13) 0.0466(16) Uani 0.495(10) 1 d D U P A 2
C6_41 C 0.4365(6) 0.4696(5) 0.2101(5) 0.0433(15) Uani 0.495(10) 1 d DG U P A 2
C7_41 C 0.4338(5) 0.5327(5) 0.1936(5) 0.0493(17) Uani 0.495(10) 1 d G U P A 2
C8_41 C 0.3556(6) 0.5613(4) 0.1774(5) 0.0527(19) Uani 0.495(10) 1 d G U P A 2
H8_41 H 0.353801 0.604451 0.166115 0.063 Uiso 0.495(10) 1 calc R U P A 2
C9_41 C 0.2800(6) 0.5267(5) 0.1779(5) 0.0519(19) Uani 0.495(10) 1 d G U P A 2
H9_41 H 0.226565 0.546289 0.166822 0.062 Uiso 0.495(10) 1 calc R U P A 2
C10_41 C 0.2827(6) 0.4636(5) 0.1944(5) 0.0527(19) Uani 0.495(10) 1 d G U P A 2
H10_41 H 0.230999 0.440000 0.194703 0.063 Uiso 0.495(10) 1 calc R U P A 2
C11_41 C 0.3609(7) 0.4350(5) 0.2106(6) 0.0515(17) Uani 0.495(10) 1 d G U P A 2
C12_41 C 0.5095(6) 0.5791(6) 0.2051(8) 0.054(3) Uani 0.495(10) 1 d G U P A 2
H12A_41 H 0.492534 0.620782 0.189524 0.081 Uiso 0.495(10) 1 calc R U P A 2
H12B_41 H 0.524729 0.581603 0.249682 0.081 Uiso 0.495(10) 1 calc R U P A 2
H12C_41 H 0.559100 0.564190 0.183422 0.081 Uiso 0.495(10) 1 calc R U P A 2
C1_51 C 0.6441(12) 0.3041(11) 0.2394(10) 0.0493(18) Uani 0.495(10) 1 d . U P A
2
C2_51 C 0.7149(14) 0.3010(12) 0.2818(11) 0.0555(19) Uani 0.495(10) 1 d . U P A
2
C3_51 C 0.7616(14) 0.2420(9) 0.2860(9) 0.057(2) Uani 0.495(10) 1 d . U P A 2
H3_51 H 0.810546 0.237580 0.313876 0.069 Uiso 0.495(10) 1 calc R U P A 2
C4_51 C 0.7343(11) 0.1928(9) 0.2492(8) 0.055(2) Uani 0.495(10) 1 d . U P A 2
H4_51 H 0.766787 0.155020 0.250291 0.066 Uiso 0.495(10) 1 calc R U P A 2
C5_51 C 0.6615(10) 0.1965(10) 0.2109(10) 0.054(2) Uani 0.495(10) 1 d . U P A 2
H5_51 H 0.642389 0.160325 0.188361 0.065 Uiso 0.495(10) 1 calc R U P A 2
C6_51 C 0.6153(10) 0.2517(10) 0.2042(10) 0.0509(19) Uani 0.495(10) 1 d . U P A
2
C7_51 C 0.5401(9) 0.2532(10) 0.1570(10) 0.050(2) Uani 0.495(10) 1 d . U P A 2
H7_51 H 0.509588 0.294130 0.162015 0.060 Uiso 0.495(10) 1 calc R U P A 2
C8_51 C 0.7493(16) 0.3550(10) 0.3337(7) 0.062(2) Uani 0.495(10) 1 d . U P A 2
H8_51 H 0.704330 0.388378 0.334955 0.074 Uiso 0.495(10) 1 calc R U P A 2
C9_51 C 0.8295(18) 0.3847(13) 0.3102(8) 0.075(4) Uani 0.495(10) 1 d . U P A 2
H9A_51 H 0.817126 0.400655 0.268047 0.112 Uiso 0.495(10) 1 calc R U P A 2
H9B_51 H 0.848071 0.419416 0.337511 0.112 Uiso 0.495(10) 1 calc R U P A 2
H9C_51 H 0.875209 0.353083 0.309679 0.112 Uiso 0.495(10) 1 calc R U P A 2
C10_51 C 0.7649(19) 0.3298(10) 0.3979(11) 0.070(4) Uani 0.495(10) 1 d . U P A 2
H10A_51 H 0.711971 0.310995 0.411695 0.104 Uiso 0.495(10) 1 calc R U P A 2
H10B_51 H 0.810116 0.297801 0.398111 0.104 Uiso 0.495(10) 1 calc R U P A 2
H10C_51 H 0.782978 0.364134 0.425943 0.104 Uiso 0.495(10) 1 calc R U P A 2
C11_51 C 0.4744(12) 0.2001(11) 0.1656(11) 0.048(3) Uani 0.495(10) 1 d . U P A 2
H11A_51 H 0.427430 0.203660 0.133682 0.072 Uiso 0.495(10) 1 calc R U P A 2
H11B_51 H 0.502779 0.159261 0.161779 0.072 Uiso 0.495(10) 1 calc R U P A 2
H11C_51 H 0.451408 0.203553 0.206711 0.072 Uiso 0.495(10) 1 calc R U P A 2
C12_51 C 0.5719(10) 0.2517(12) 0.0916(10) 0.056(3) Uani 0.495(10) 1 d . U P A 2
H12A_51 H 0.522734 0.252700 0.061281 0.084 Uiso 0.495(10) 1 calc R U P A 2
H12B_51 H 0.608660 0.288276 0.085366 0.084 Uiso 0.495(10) 1 calc R U P A 2
H12C_51 H 0.604934 0.213102 0.085986 0.084 Uiso 0.495(10) 1 calc R U P A 2
C1_61 C 0.1965(18) 0.3261(12) 0.1590(10) 0.0604(18) Uani 0.505(10) 1 d . U P A
1
C2_61 C 0.1136(13) 0.3452(9) 0.1711(7) 0.0690(19) Uani 0.505(10) 1 d . U P A 1
C3_61 C 0.0675(11) 0.3777(7) 0.1260(7) 0.070(2) Uani 0.505(10) 1 d . U P A 1
H3_61 H 0.010651 0.390521 0.133373 0.084 Uiso 0.505(10) 1 calc R U P A 1
C4_61 C 0.1013(10) 0.3926(7) 0.0696(8) 0.069(2) Uani 0.505(10) 1 d . U P A 1
H4_61 H 0.068532 0.415535 0.038823 0.083 Uiso 0.505(10) 1 calc R U P A 1
C5_61 C 0.1852(11) 0.3728(9) 0.0592(9) 0.065(2) Uani 0.505(10) 1 d . U P A 1
H5_61 H 0.208847 0.382384 0.020801 0.078 Uiso 0.505(10) 1 calc R U P A 1
C6_61 C 0.2341(15) 0.3398(12) 0.1033(11) 0.0599(19) Uani 0.505(10) 1 d . U P A
1
C7_61 C 0.323(2) 0.318(3) 0.089(3) 0.058(2) Uani 0.505(10) 1 d . U P A 1
H7_61 H 0.351676 0.302853 0.129107 0.070 Uiso 0.505(10) 1 calc R U P A 1
C8_61 C 0.0783(10) 0.3319(8) 0.2344(7) 0.076(2) Uani 0.505(10) 1 d . U P A 1
H8_61 H 0.124071 0.312829 0.262793 0.092 Uiso 0.505(10) 1 calc R U P A 1
C9_61 C 0.0019(10) 0.2895(7) 0.2288(8) 0.097(4) Uani 0.505(10) 1 d . U P A 1
H9A_61 H -0.019167 0.281890 0.270025 0.145 Uiso 0.505(10) 1 calc R U P A 1
H9B_61 H -0.043451 0.309319 0.202297 0.145 Uiso 0.505(10) 1 calc R U P A 1
H9C_61 H 0.018229 0.249425 0.210418 0.145 Uiso 0.505(10) 1 calc R U P A 1
C10_61 C 0.0533(13) 0.4001(9) 0.2591(11) 0.084(4) Uani 0.505(10) 1 d . U P A 1
H10A_61 H 0.104659 0.426726 0.262276 0.126 Uiso 0.505(10) 1 calc R U P A 1
H10B_61 H 0.010245 0.419162 0.230136 0.126 Uiso 0.505(10) 1 calc R U P A 1
H10C_61 H 0.029834 0.396124 0.300042 0.126 Uiso 0.505(10) 1 calc R U P A 1
C11_61 C 0.3779(14) 0.3731(14) 0.0665(16) 0.063(4) Uani 0.505(10) 1 d . U P A 1
H11A_61 H 0.435130 0.357883 0.057568 0.095 Uiso 0.505(10) 1 calc R U P A 1
H11B_61 H 0.349937 0.391161 0.028747 0.095 Uiso 0.505(10) 1 calc R U P A 1
H11C_61 H 0.383046 0.405449 0.098820 0.095 Uiso 0.505(10) 1 calc R U P A 1
C12_61 C 0.318(3) 0.259(2) 0.044(2) 0.063(4) Uani 0.505(10) 1 d . U P A 1
H12A_61 H 0.375545 0.245570 0.035471 0.095 Uiso 0.505(10) 1 calc R U P A 1
H12B_61 H 0.287401 0.224920 0.064006 0.095 Uiso 0.505(10) 1 calc R U P A 1
H12C_61 H 0.286047 0.271035 0.005424 0.095 Uiso 0.505(10) 1 calc R U P A 1


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 C9_1 1.594(7) . ?
B1_1 C3_1 1.606(6) . ?
B1_1 I2_1 2.253(5) . ?
B1_1 H1_1 1.28(4) . ?
C3_1 N7_1 1.321(5) . ?
C3_1 N4_1 1.336(5) . ?
N4_1 C15_1 1.433(5) . ?
N4_1 C5_1 1.484(5) . ?
C5_1 C6_1 1.528(6) . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5B_1 0.9900 . ?
C6_1 N7_1 1.470(4) . ?
C6_1 H6A_1 0.9900 . ?
C6_1 H6B_1 0.9900 . ?
N7_1 C8_1 1.434(5) . ?
C8_1 C13_1 1.386(6) . ?
C8_1 C9_1 1.406(6) . ?
C9_1 C10_1 1.392(6) . ?
C10_1 C11_1 1.370(7) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.376(7) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.400(6) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.503(6) . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
C15_1 C20_1 1.402(6) . ?
C15_1 C16_1 1.411(6) . ?
C16_1 C17_1 1.386(6) . ?
C16_1 C24_1 1.519(6) . ?
C17_1 C18_1 1.381(6) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.379(7) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.383(6) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.523(6) . ?
C21_1 C23_1 1.525(7) . ?
C21_1 C22_1 1.534(7) . ?
C21_1 H21_1 1.0000 . ?
C22_1 H22A_1 0.9800 . ?
C22_1 H22B_1 0.9800 . ?
C22_1 H22C_1 0.9800 . ?
C23_1 H23A_1 0.9800 . ?
C23_1 H23B_1 0.9800 . ?
C23_1 H23C_1 0.9800 . ?
C24_1 C25_1 1.504(7) . ?
C24_1 C26_1 1.508(7) . ?
C24_1 H24_1 1.0000 . ?
C25_1 H25A_1 0.9800 . ?
C25_1 H25B_1 0.9800 . ?
C25_1 H25C_1 0.9800 . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C1_2 N5_2 1.30(3) . ?
C1_2 N2_2 1.30(3) . ?
C1_2 B1_3 1.58(2) . ?
N2_2 C1_61 1.33(4) . ?
N2_2 C3_2 1.43(3) . ?
C3_2 C4_2 1.508(11) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 N5_2 1.451(19) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
N5_2 C6_2 1.403(10) . ?
C6_2 C7_2 1.3900 . ?
C6_2 C11_2 1.3901 . ?
C7_2 C8_2 1.3900 . ?
C7_2 C12_2 1.5442 . ?
C8_2 C9_2 1.3900 . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.3900 . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.3900 . ?
C10_2 H10_2 0.9500 . ?
C11_2 B2_3 1.60(2) . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
B1_3 C11_4 1.52(3) . ?
B1_3 B2_3 1.57(3) . ?
B2_3 C1_4 1.55(2) . ?
C1_4 N5_4 1.41(3) . ?
C1_4 N2_4 1.55(3) . ?
N2_4 C1_5 1.44(3) . ?
N2_4 C3_4 1.46(2) . ?
C3_4 C4_4 1.481(11) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C4_4 N5_4 1.64(3) . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 0.9900 . ?
N5_4 C6_4 1.407(10) . ?
C6_4 C7_4 1.3900 . ?
C6_4 C11_4 1.3900 . ?
C7_4 C8_4 1.3900 . ?
C7_4 C12_4 1.5388 . ?
C8_4 C9_4 1.3900 . ?
C8_4 H8_4 0.9500 . ?
C9_4 C10_4 1.3900 . ?
C9_4 H9_4 0.9500 . ?
C10_4 C11_4 1.3900 . ?
C10_4 H10_4 0.9500 . ?
C12_4 H12A_4 0.9800 . ?
C12_4 H12B_4 0.9800 . ?
C12_4 H12C_4 0.9800 . ?
C1_5 C6_5 1.37(2) . ?
C1_5 C2_5 1.40(2) . ?
C2_5 C3_5 1.43(2) . ?
C2_5 C8_5 1.525(19) . ?
C3_5 C4_5 1.400(17) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.397(17) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.34(3) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C7_5 1.39(3) . ?
C7_5 C11_5 1.54(3) . ?
C7_5 C12_5 1.59(2) . ?
C7_5 H7_5 1.0000 . ?
C8_5 C10_5 1.513(17) . ?
C8_5 C9_5 1.55(2) . ?
C8_5 H8_5 1.0000 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 0.9800 . ?
C10_5 H10A_5 0.9800 . ?
C10_5 H10B_5 0.9800 . ?
C10_5 H10C_5 0.9800 . ?
C11_5 H11A_5 0.9800 . ?
C11_5 H11B_5 0.9800 . ?
C11_5 H11C_5 0.9800 . ?
C12_5 H12A_5 0.9800 . ?
C12_5 H12B_5 0.9800 . ?
C12_5 H12C_5 0.9800 . ?
C1_6 C6_6 1.40(2) . ?
C1_6 C2_6 1.44(3) . ?
C1_6 N2_21 1.54(3) . ?
C2_6 C3_6 1.41(2) . ?
C2_6 C8_6 1.54(2) . ?
C3_6 C4_6 1.372(18) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.34(2) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.40(3) . ?
C5_6 H5_6 0.9500 . ?
C6_6 C7_6 1.49(4) . ?
C7_6 C12_6 1.52(7) . ?
C7_6 C11_6 1.53(6) . ?
C7_6 H7_6 1.0000 . ?
C8_6 C10_6 1.48(2) . ?
C8_6 C9_6 1.512(19) . ?
C8_6 H8_6 1.0000 . ?
C9_6 H9A_6 0.9800 . ?
C9_6 H9B_6 0.9800 . ?
C9_6 H9C_6 0.9800 . ?
C10_6 H10A_6 0.9800 . ?
C10_6 H10B_6 0.9800 . ?
C10_6 H10C_6 0.9800 . ?
C11_6 H11A_6 0.9800 . ?
C11_6 H11B_6 0.9800 . ?
C11_6 H11C_6 0.9800 . ?
C12_6 H12A_6 0.9800 . ?
C12_6 H12B_6 0.9800 . ?
C12_6 H12C_6 0.9800 . ?
C1_21 N2_21 1.45(3) . ?
C1_21 N5_21 1.47(3) . ?
C1_21 B1_31 1.53(2) . ?
N2_21 C3_21 1.51(3) . ?
C3_21 C4_21 1.500(12) . ?
C3_21 H3A_21 0.9900 . ?
C3_21 H3B_21 0.9900 . ?
C4_21 N5_21 1.53(2) . ?
C4_21 H4A_21 0.9900 . ?
C4_21 H4B_21 0.9900 . ?
N5_21 C6_21 1.422(10) . ?
C6_21 C7_21 1.3900 . ?
C6_21 C11_21 1.3900 . ?
C7_21 C8_21 1.3900 . ?
C7_21 C12_21 1.5384 . ?
C8_21 C9_21 1.3900 . ?
C8_21 H8_21 0.9500 . ?
C9_21 C10_21 1.3900 . ?
C9_21 H9_21 0.9500 . ?
C10_21 C11_21 1.3900 . ?
C10_21 H10_21 0.9500 . ?
C11_21 B2_31 1.58(2) . ?
C12_21 H12A_21 0.9800 . ?
C12_21 H12B_21 0.9800 . ?
C12_21 H12C_21 0.9800 . ?
B1_31 B2_31 1.59(3) . ?
B1_31 C11_41 1.67(3) . ?
B2_31 C1_41 1.50(2) . ?
C1_41 N2_41 1.21(3) . ?
C1_41 N5_41 1.37(3) . ?
N2_41 C1_51 1.42(3) . ?
N2_41 C3_41 1.49(2) . ?
C3_41 C4_41 1.481(12) . ?
C3_41 H3A_41 0.9900 . ?
C3_41 H3B_41 0.9900 . ?
C4_41 N5_41 1.36(3) . ?
C4_41 H4A_41 0.9900 . ?
C4_41 H4B_41 0.9900 . ?
N5_41 C6_41 1.411(10) . ?
C6_41 C7_41 1.3900 . ?
C6_41 C11_41 1.3900 . ?
C7_41 C8_41 1.3900 . ?
C7_41 C12_41 1.5476 . ?
C8_41 C9_41 1.3900 . ?
C8_41 H8_41 0.9500 . ?
C9_41 C10_41 1.3900 . ?
C9_41 H9_41 0.9500 . ?
C10_41 C11_41 1.3900 . ?
C10_41 H10_41 0.9500 . ?
C12_41 H12A_41 0.9800 . ?
C12_41 H12B_41 0.9800 . ?
C12_41 H12C_41 0.9800 . ?
C1_51 C2_51 1.40(2) . ?
C1_51 C6_51 1.41(2) . ?
C2_51 C3_51 1.45(3) . ?
C2_51 C8_51 1.67(3) . ?
C3_51 C4_51 1.366(17) . ?
C3_51 H3_51 0.9500 . ?
C4_51 C5_51 1.369(17) . ?
C4_51 H4_51 0.9500 . ?
C5_51 C6_51 1.38(2) . ?
C5_51 H5_51 0.9500 . ?
C6_51 C7_51 1.512(19) . ?
C7_51 C12_51 1.53(2) . ?
C7_51 C11_51 1.544(17) . ?
C7_51 H7_51 1.0000 . ?
C8_51 C10_51 1.49(2) . ?
C8_51 C9_51 1.52(3) . ?
C8_51 H8_51 1.0000 . ?
C9_51 H9A_51 0.9800 . ?
C9_51 H9B_51 0.9800 . ?
C9_51 H9C_51 0.9800 . ?
C10_51 H10A_51 0.9800 . ?
C10_51 H10B_51 0.9800 . ?
C10_51 H10C_51 0.9800 . ?
C11_51 H11A_51 0.9800 . ?
C11_51 H11B_51 0.9800 . ?
C11_51 H11C_51 0.9800 . ?
C12_51 H12A_51 0.9800 . ?
C12_51 H12B_51 0.9800 . ?
C12_51 H12C_51 0.9800 . ?
C1_61 C2_61 1.39(3) . ?
C1_61 C6_61 1.40(2) . ?
C2_61 C3_61 1.37(2) . ?
C2_61 C8_61 1.529(19) . ?
C3_61 C4_61 1.393(18) . ?
C3_61 H3_61 0.9500 . ?
C4_61 C5_61 1.40(2) . ?
C4_61 H4_61 0.9500 . ?
C5_61 C6_61 1.38(3) . ?
C5_61 H5_61 0.9500 . ?
C6_61 C7_61 1.52(4) . ?
C7_61 C11_61 1.55(6) . ?
C7_61 C12_61 1.57(7) . ?
C7_61 H7_61 1.0000 . ?
C8_61 C9_61 1.50(2) . ?
C8_61 C10_61 1.60(2) . ?
C8_61 H8_61 1.0000 . ?
C9_61 H9A_61 0.9800 . ?
C9_61 H9B_61 0.9800 . ?
C9_61 H9C_61 0.9800 . ?
C10_61 H10A_61 0.9800 . ?
C10_61 H10B_61 0.9800 . ?
C10_61 H10C_61 0.9800 . ?
C11_61 H11A_61 0.9800 . ?
C11_61 H11B_61 0.9800 . ?
C11_61 H11C_61 0.9800 . ?
C12_61 H12A_61 0.9800 . ?
C12_61 H12B_61 0.9800 . ?
C12_61 H12C_61 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9_1 B1_1 C3_1 98.1(3) . . ?
C9_1 B1_1 I2_1 110.9(3) . . ?
C3_1 B1_1 I2_1 111.4(3) . . ?
C9_1 B1_1 H1_1 117.6(19) . . ?
C3_1 B1_1 H1_1 116.4(19) . . ?
I2_1 B1_1 H1_1 102.7(19) . . ?
N7_1 C3_1 N4_1 111.0(3) . . ?
N7_1 C3_1 B1_1 110.1(3) . . ?
N4_1 C3_1 B1_1 138.7(4) . . ?
C3_1 N4_1 C15_1 126.3(3) . . ?
C3_1 N4_1 C5_1 110.2(3) . . ?
C15_1 N4_1 C5_1 123.2(3) . . ?
N4_1 C5_1 C6_1 104.0(3) . . ?
N4_1 C5_1 H5A_1 111.0 . . ?
C6_1 C5_1 H5A_1 111.0 . . ?
N4_1 C5_1 H5B_1 111.0 . . ?
C6_1 C5_1 H5B_1 111.0 . . ?
H5A_1 C5_1 H5B_1 109.0 . . ?
N7_1 C6_1 C5_1 101.9(3) . . ?
N7_1 C6_1 H6A_1 111.4 . . ?
C5_1 C6_1 H6A_1 111.4 . . ?
N7_1 C6_1 H6B_1 111.4 . . ?
C5_1 C6_1 H6B_1 111.4 . . ?
H6A_1 C6_1 H6B_1 109.3 . . ?
C3_1 N7_1 C8_1 113.4(3) . . ?
C3_1 N7_1 C6_1 112.8(3) . . ?
C8_1 N7_1 C6_1 133.6(3) . . ?
C13_1 C8_1 C9_1 124.4(4) . . ?
C13_1 C8_1 N7_1 126.8(4) . . ?
C9_1 C8_1 N7_1 108.8(3) . . ?
C10_1 C9_1 C8_1 117.1(4) . . ?
C10_1 C9_1 B1_1 133.4(4) . . ?
C8_1 C9_1 B1_1 109.4(3) . . ?
C11_1 C10_1 C9_1 120.5(4) . . ?
C11_1 C10_1 H10_1 119.7 . . ?
C9_1 C10_1 H10_1 119.7 . . ?
C10_1 C11_1 C12_1 120.3(4) . . ?
C10_1 C11_1 H11_1 119.9 . . ?
C12_1 C11_1 H11_1 119.9 . . ?
C11_1 C12_1 C13_1 122.8(4) . . ?
C11_1 C12_1 H12_1 118.6 . . ?
C13_1 C12_1 H12_1 118.6 . . ?
C8_1 C13_1 C12_1 114.9(4) . . ?
C8_1 C13_1 C14_1 124.4(4) . . ?
C12_1 C13_1 C14_1 120.7(4) . . ?
C13_1 C14_1 H14A_1 109.5 . . ?
C13_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
C13_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?
C20_1 C15_1 C16_1 122.0(4) . . ?
C20_1 C15_1 N4_1 119.0(4) . . ?
C16_1 C15_1 N4_1 119.0(4) . . ?
C17_1 C16_1 C15_1 117.1(4) . . ?
C17_1 C16_1 C24_1 120.8(4) . . ?
C15_1 C16_1 C24_1 122.1(4) . . ?
C18_1 C17_1 C16_1 121.9(4) . . ?
C18_1 C17_1 H17_1 119.1 . . ?
C16_1 C17_1 H17_1 119.1 . . ?
C19_1 C18_1 C17_1 119.8(4) . . ?
C19_1 C18_1 H18_1 120.1 . . ?
C17_1 C18_1 H18_1 120.1 . . ?
C18_1 C19_1 C20_1 121.4(4) . . ?
C18_1 C19_1 H19_1 119.3 . . ?
C20_1 C19_1 H19_1 119.3 . . ?
C19_1 C20_1 C15_1 117.9(4) . . ?
C19_1 C20_1 C21_1 119.8(4) . . ?
C15_1 C20_1 C21_1 122.2(4) . . ?
C20_1 C21_1 C23_1 112.2(4) . . ?
C20_1 C21_1 C22_1 110.0(4) . . ?
C23_1 C21_1 C22_1 110.7(4) . . ?
C20_1 C21_1 H21_1 107.9 . . ?
C23_1 C21_1 H21_1 107.9 . . ?
C22_1 C21_1 H21_1 107.9 . . ?
C21_1 C22_1 H22A_1 109.5 . . ?
C21_1 C22_1 H22B_1 109.5 . . ?
H22A_1 C22_1 H22B_1 109.5 . . ?
C21_1 C22_1 H22C_1 109.5 . . ?
H22A_1 C22_1 H22C_1 109.5 . . ?
H22B_1 C22_1 H22C_1 109.5 . . ?
C21_1 C23_1 H23A_1 109.5 . . ?
C21_1 C23_1 H23B_1 109.5 . . ?
H23A_1 C23_1 H23B_1 109.5 . . ?
C21_1 C23_1 H23C_1 109.5 . . ?
H23A_1 C23_1 H23C_1 109.5 . . ?
H23B_1 C23_1 H23C_1 109.5 . . ?
C25_1 C24_1 C26_1 111.8(4) . . ?
C25_1 C24_1 C16_1 110.3(4) . . ?
C26_1 C24_1 C16_1 113.2(4) . . ?
C25_1 C24_1 H24_1 107.1 . . ?
C26_1 C24_1 H24_1 107.1 . . ?
C16_1 C24_1 H24_1 107.1 . . ?
C24_1 C25_1 H25A_1 109.5 . . ?
C24_1 C25_1 H25B_1 109.5 . . ?
H25A_1 C25_1 H25B_1 109.5 . . ?
C24_1 C25_1 H25C_1 109.5 . . ?
H25A_1 C25_1 H25C_1 109.5 . . ?
H25B_1 C25_1 H25C_1 109.5 . . ?
C24_1 C26_1 H26A_1 109.5 . . ?
C24_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
C24_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
N5_2 C1_2 N2_2 110.7(17) . . ?
N5_2 C1_2 B1_3 123.5(18) . . ?
N2_2 C1_2 B1_3 125(2) . . ?
C1_2 N2_2 C1_61 132(3) . . ?
C1_2 N2_2 C3_2 112(2) . . ?
C1_61 N2_2 C3_2 116(2) . . ?
N2_2 C3_2 C4_2 97.9(12) . . ?
N2_2 C3_2 H3A_2 112.2 . . ?
C4_2 C3_2 H3A_2 112.2 . . ?
N2_2 C3_2 H3B_2 112.2 . . ?
C4_2 C3_2 H3B_2 112.2 . . ?
H3A_2 C3_2 H3B_2 109.8 . . ?
N5_2 C4_2 C3_2 103.9(11) . . ?
N5_2 C4_2 H4A_2 111.0 . . ?
C3_2 C4_2 H4A_2 111.0 . . ?
N5_2 C4_2 H4B_2 111.0 . . ?
C3_2 C4_2 H4B_2 111.0 . . ?
H4A_2 C4_2 H4B_2 109.0 . . ?
C1_2 N5_2 C6_2 127.4(14) . . ?
C1_2 N5_2 C4_2 108.2(11) . . ?
C6_2 N5_2 C4_2 123.2(14) . . ?
C7_2 C6_2 C11_2 120.0 . . ?
C7_2 C6_2 N5_2 121.4(8) . . ?
C11_2 C6_2 N5_2 118.5(8) . . ?
C8_2 C7_2 C6_2 120.0 . . ?
C8_2 C7_2 C12_2 114.8 . . ?
C6_2 C7_2 C12_2 125.0 . . ?
C7_2 C8_2 C9_2 120.0 . . ?
C7_2 C8_2 H8_2 120.0 . . ?
C9_2 C8_2 H8_2 120.0 . . ?
C10_2 C9_2 C8_2 120.0 . . ?
C10_2 C9_2 H9_2 120.0 . . ?
C8_2 C9_2 H9_2 120.0 . . ?
C9_2 C10_2 C11_2 120.0 . . ?
C9_2 C10_2 H10_2 120.0 . . ?
C11_2 C10_2 H10_2 120.0 . . ?
C10_2 C11_2 C6_2 120.0 . . ?
C10_2 C11_2 B2_3 122.4(7) . . ?
C6_2 C11_2 B2_3 116.2(7) . . ?
C7_2 C12_2 H12A_2 109.5 . . ?
C7_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C7_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C11_4 B1_3 B2_3 119.2(13) . . ?
C11_4 B1_3 C1_2 134.6(17) . . ?
B2_3 B1_3 C1_2 105.1(18) . . ?
C1_4 B2_3 B1_3 110.1(16) . . ?
C1_4 B2_3 C11_2 128.1(14) . . ?
B1_3 B2_3 C11_2 121.0(12) . . ?
N5_4 C1_4 N2_4 106.8(16) . . ?
N5_4 C1_4 B2_3 120.2(15) . . ?
N2_4 C1_4 B2_3 133(2) . . ?
C1_5 N2_4 C3_4 117.4(14) . . ?
C1_5 N2_4 C1_4 125.3(17) . . ?
C3_4 N2_4 C1_4 111.3(16) . . ?
N2_4 C3_4 C4_4 102.0(11) . . ?
N2_4 C3_4 H3A_4 111.4 . . ?
C4_4 C3_4 H3A_4 111.4 . . ?
N2_4 C3_4 H3B_4 111.4 . . ?
C4_4 C3_4 H3B_4 111.4 . . ?
H3A_4 C3_4 H3B_4 109.2 . . ?
C3_4 C4_4 N5_4 106.9(12) . . ?
C3_4 C4_4 H4A_4 110.3 . . ?
N5_4 C4_4 H4A_4 110.3 . . ?
C3_4 C4_4 H4B_4 110.3 . . ?
N5_4 C4_4 H4B_4 110.3 . . ?
H4A_4 C4_4 H4B_4 108.6 . . ?
C1_4 N5_4 C6_4 123.4(14) . . ?
C1_4 N5_4 C4_4 105.1(11) . . ?
C6_4 N5_4 C4_4 131.4(16) . . ?
C7_4 C6_4 C11_4 120.0 . . ?
C7_4 C6_4 N5_4 119.1(9) . . ?
C11_4 C6_4 N5_4 119.7(10) . . ?
C6_4 C7_4 C8_4 120.0 . . ?
C6_4 C7_4 C12_4 125.3 . . ?
C8_4 C7_4 C12_4 113.5 . . ?
C7_4 C8_4 C9_4 120.0 . . ?
C7_4 C8_4 H8_4 120.0 . . ?
C9_4 C8_4 H8_4 120.0 . . ?
C8_4 C9_4 C10_4 120.0 . . ?
C8_4 C9_4 H9_4 120.0 . . ?
C10_4 C9_4 H9_4 120.0 . . ?
C9_4 C10_4 C11_4 120.0 . . ?
C9_4 C10_4 H10_4 120.0 . . ?
C11_4 C10_4 H10_4 120.0 . . ?
C10_4 C11_4 C6_4 120.0 . . ?
C10_4 C11_4 B1_3 120.7(8) . . ?
C6_4 C11_4 B1_3 118.9(8) . . ?
C7_4 C12_4 H12A_4 109.5 . . ?
C7_4 C12_4 H12B_4 109.5 . . ?
H12A_4 C12_4 H12B_4 109.5 . . ?
C7_4 C12_4 H12C_4 109.5 . . ?
H12A_4 C12_4 H12C_4 109.5 . . ?
H12B_4 C12_4 H12C_4 109.5 . . ?
C6_5 C1_5 C2_5 122.5(18) . . ?
C6_5 C1_5 N2_4 116.7(16) . . ?
C2_5 C1_5 N2_4 120.3(13) . . ?
C1_5 C2_5 C3_5 116.9(14) . . ?
C1_5 C2_5 C8_5 124.3(15) . . ?
C3_5 C2_5 C8_5 118.7(13) . . ?
C4_5 C3_5 C2_5 119.9(14) . . ?
C4_5 C3_5 H3_5 120.0 . . ?
C2_5 C3_5 H3_5 120.0 . . ?
C5_5 C4_5 C3_5 119.1(15) . . ?
C5_5 C4_5 H4_5 120.5 . . ?
C3_5 C4_5 H4_5 120.5 . . ?
C6_5 C5_5 C4_5 121.9(15) . . ?
C6_5 C5_5 H5_5 119.1 . . ?
C4_5 C5_5 H5_5 119.1 . . ?
C5_5 C6_5 C1_5 119.6(16) . . ?
C5_5 C6_5 C7_5 125.2(18) . . ?
C1_5 C6_5 C7_5 115(2) . . ?
C6_5 C7_5 C11_5 112.1(19) . . ?
C6_5 C7_5 C12_5 108.4(18) . . ?
C11_5 C7_5 C12_5 109.9(15) . . ?
C6_5 C7_5 H7_5 108.8 . . ?
C11_5 C7_5 H7_5 108.8 . . ?
C12_5 C7_5 H7_5 108.8 . . ?
C10_5 C8_5 C2_5 110.0(14) . . ?
C10_5 C8_5 C9_5 111.0(15) . . ?
C2_5 C8_5 C9_5 109.9(12) . . ?
C10_5 C8_5 H8_5 108.6 . . ?
C2_5 C8_5 H8_5 108.6 . . ?
C9_5 C8_5 H8_5 108.6 . . ?
C8_5 C9_5 H9A_5 109.5 . . ?
C8_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
C8_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?
C8_5 C10_5 H10A_5 109.5 . . ?
C8_5 C10_5 H10B_5 109.5 . . ?
H10A_5 C10_5 H10B_5 109.5 . . ?
C8_5 C10_5 H10C_5 109.5 . . ?
H10A_5 C10_5 H10C_5 109.5 . . ?
H10B_5 C10_5 H10C_5 109.5 . . ?
C7_5 C11_5 H11A_5 109.5 . . ?
C7_5 C11_5 H11B_5 109.5 . . ?
H11A_5 C11_5 H11B_5 109.5 . . ?
C7_5 C11_5 H11C_5 109.5 . . ?
H11A_5 C11_5 H11C_5 109.5 . . ?
H11B_5 C11_5 H11C_5 109.5 . . ?
C7_5 C12_5 H12A_5 109.5 . . ?
C7_5 C12_5 H12B_5 109.5 . . ?
H12A_5 C12_5 H12B_5 109.5 . . ?
C7_5 C12_5 H12C_5 109.5 . . ?
H12A_5 C12_5 H12C_5 109.5 . . ?
H12B_5 C12_5 H12C_5 109.5 . . ?
C6_6 C1_6 C2_6 121.5(18) . . ?
C6_6 C1_6 N2_21 125(2) . . ?
C2_6 C1_6 N2_21 113.5(17) . . ?
C3_6 C2_6 C1_6 118.1(14) . . ?
C3_6 C2_6 C8_6 120.3(16) . . ?
C1_6 C2_6 C8_6 121.5(14) . . ?
C4_6 C3_6 C2_6 118.5(15) . . ?
C4_6 C3_6 H3_6 120.7 . . ?
C2_6 C3_6 H3_6 120.7 . . ?
C5_6 C4_6 C3_6 122.9(15) . . ?
C5_6 C4_6 H4_6 118.6 . . ?
C3_6 C4_6 H4_6 118.6 . . ?
C4_6 C5_6 C6_6 122.7(15) . . ?
C4_6 C5_6 H5_6 118.7 . . ?
C6_6 C5_6 H5_6 118.7 . . ?
C5_6 C6_6 C1_6 116.1(19) . . ?
C5_6 C6_6 C7_6 124(3) . . ?
C1_6 C6_6 C7_6 120(3) . . ?
C6_6 C7_6 C12_6 110(3) . . ?
C6_6 C7_6 C11_6 113(4) . . ?
C12_6 C7_6 C11_6 107(4) . . ?
C6_6 C7_6 H7_6 108.9 . . ?
C12_6 C7_6 H7_6 108.9 . . ?
C11_6 C7_6 H7_6 108.9 . . ?
C10_6 C8_6 C9_6 115.6(15) . . ?
C10_6 C8_6 C2_6 115.9(15) . . ?
C9_6 C8_6 C2_6 114.5(12) . . ?
C10_6 C8_6 H8_6 102.6 . . ?
C9_6 C8_6 H8_6 102.6 . . ?
C2_6 C8_6 H8_6 102.6 . . ?
C8_6 C9_6 H9A_6 109.5 . . ?
C8_6 C9_6 H9B_6 109.5 . . ?
H9A_6 C9_6 H9B_6 109.5 . . ?
C8_6 C9_6 H9C_6 109.5 . . ?
H9A_6 C9_6 H9C_6 109.5 . . ?
H9B_6 C9_6 H9C_6 109.5 . . ?
C8_6 C10_6 H10A_6 109.5 . . ?
C8_6 C10_6 H10B_6 109.5 . . ?
H10A_6 C10_6 H10B_6 109.5 . . ?
C8_6 C10_6 H10C_6 109.5 . . ?
H10A_6 C10_6 H10C_6 109.5 . . ?
H10B_6 C10_6 H10C_6 109.5 . . ?
C7_6 C11_6 H11A_6 109.5 . . ?
C7_6 C11_6 H11B_6 109.5 . . ?
H11A_6 C11_6 H11B_6 109.5 . . ?
C7_6 C11_6 H11C_6 109.5 . . ?
H11A_6 C11_6 H11C_6 109.5 . . ?
H11B_6 C11_6 H11C_6 109.5 . . ?
C7_6 C12_6 H12A_6 109.5 . . ?
C7_6 C12_6 H12B_6 109.5 . . ?
H12A_6 C12_6 H12B_6 109.5 . . ?
C7_6 C12_6 H12C_6 109.5 . . ?
H12A_6 C12_6 H12C_6 109.5 . . ?
H12B_6 C12_6 H12C_6 109.5 . . ?
N2_21 C1_21 N5_21 104.2(15) . . ?
N2_21 C1_21 B1_31 135(2) . . ?
N5_21 C1_21 B1_31 120.0(18) . . ?
C1_21 N2_21 C3_21 110.7(18) . . ?
C1_21 N2_21 C1_6 123(2) . . ?
C3_21 N2_21 C1_6 123(2) . . ?
C4_21 C3_21 N2_21 108.0(13) . . ?
C4_21 C3_21 H3A_21 110.1 . . ?
N2_21 C3_21 H3A_21 110.1 . . ?
C4_21 C3_21 H3B_21 110.1 . . ?
N2_21 C3_21 H3B_21 110.1 . . ?
H3A_21 C3_21 H3B_21 108.4 . . ?
C3_21 C4_21 N5_21 102.0(10) . . ?
C3_21 C4_21 H4A_21 111.4 . . ?
N5_21 C4_21 H4A_21 111.4 . . ?
C3_21 C4_21 H4B_21 111.4 . . ?
N5_21 C4_21 H4B_21 111.4 . . ?
H4A_21 C4_21 H4B_21 109.2 . . ?
C6_21 N5_21 C1_21 124.0(14) . . ?
C6_21 N5_21 C4_21 121.5(14) . . ?
C1_21 N5_21 C4_21 112.1(11) . . ?
C7_21 C6_21 C11_21 120.0 . . ?
C7_21 C6_21 N5_21 119.9(9) . . ?
C11_21 C6_21 N5_21 120.0(9) . . ?
C8_21 C7_21 C6_21 120.0 . . ?
C8_21 C7_21 C12_21 114.2 . . ?
C6_21 C7_21 C12_21 125.2 . . ?
C9_21 C8_21 C7_21 120.0 . . ?
C9_21 C8_21 H8_21 120.0 . . ?
C7_21 C8_21 H8_21 120.0 . . ?
C8_21 C9_21 C10_21 120.0 . . ?
C8_21 C9_21 H9_21 120.0 . . ?
C10_21 C9_21 H9_21 120.0 . . ?
C11_21 C10_21 C9_21 120.0 . . ?
C11_21 C10_21 H10_21 120.0 . . ?
C9_21 C10_21 H10_21 120.0 . . ?
C10_21 C11_21 C6_21 120.0 . . ?
C10_21 C11_21 B2_31 120.8(7) . . ?
C6_21 C11_21 B2_31 118.2(7) . . ?
C7_21 C12_21 H12A_21 109.5 . . ?
C7_21 C12_21 H12B_21 109.5 . . ?
H12A_21 C12_21 H12B_21 109.5 . . ?
C7_21 C12_21 H12C_21 109.5 . . ?
H12A_21 C12_21 H12C_21 109.5 . . ?
H12B_21 C12_21 H12C_21 109.5 . . ?
C1_21 B1_31 B2_31 110.9(19) . . ?
C1_21 B1_31 C11_41 128.3(17) . . ?
B2_31 B1_31 C11_41 119.2(13) . . ?
C1_41 B2_31 C11_21 128.7(15) . . ?
C1_41 B2_31 B1_31 110.6(17) . . ?
C11_21 B2_31 B1_31 119.8(12) . . ?
N2_41 C1_41 N5_41 109(2) . . ?
N2_41 C1_41 B2_31 128(2) . . ?
N5_41 C1_41 B2_31 120.6(17) . . ?
C1_41 N2_41 C1_51 130(2) . . ?
C1_41 N2_41 C3_41 110(2) . . ?
C1_51 N2_41 C3_41 117.8(14) . . ?
C4_41 C3_41 N2_41 103.2(11) . . ?
C4_41 C3_41 H3A_41 111.1 . . ?
N2_41 C3_41 H3A_41 111.1 . . ?
C4_41 C3_41 H3B_41 111.1 . . ?
N2_41 C3_41 H3B_41 111.1 . . ?
H3A_41 C3_41 H3B_41 109.1 . . ?
N5_41 C4_41 C3_41 100.5(14) . . ?
N5_41 C4_41 H4A_41 111.7 . . ?
C3_41 C4_41 H4A_41 111.7 . . ?
N5_41 C4_41 H4B_41 111.7 . . ?
C3_41 C4_41 H4B_41 111.7 . . ?
H4A_41 C4_41 H4B_41 109.4 . . ?
C4_41 N5_41 C1_41 114.3(14) . . ?
C4_41 N5_41 C6_41 114.7(17) . . ?
C1_41 N5_41 C6_41 128.0(15) . . ?
C7_41 C6_41 C11_41 120.0 . . ?
C7_41 C6_41 N5_41 119.3(10) . . ?
C11_41 C6_41 N5_41 120.3(10) . . ?
C6_41 C7_41 C8_41 120.0 . . ?
C6_41 C7_41 C12_41 124.3 . . ?
C8_41 C7_41 C12_41 114.3 . . ?
C9_41 C8_41 C7_41 120.0 . . ?
C9_41 C8_41 H8_41 120.0 . . ?
C7_41 C8_41 H8_41 120.0 . . ?
C10_41 C9_41 C8_41 120.0 . . ?
C10_41 C9_41 H9_41 120.0 . . ?
C8_41 C9_41 H9_41 120.0 . . ?
C9_41 C10_41 C11_41 120.0 . . ?
C9_41 C10_41 H10_41 120.0 . . ?
C11_41 C10_41 H10_41 120.0 . . ?
C10_41 C11_41 C6_41 120.0 . . ?
C10_41 C11_41 B1_31 124.7(8) . . ?
C6_41 C11_41 B1_31 113.8(8) . . ?
C7_41 C12_41 H12A_41 109.5 . . ?
C7_41 C12_41 H12B_41 109.5 . . ?
H12A_41 C12_41 H12B_41 109.5 . . ?
C7_41 C12_41 H12C_41 109.5 . . ?
H12A_41 C12_41 H12C_41 109.5 . . ?
H12B_41 C12_41 H12C_41 109.5 . . ?
C2_51 C1_51 C6_51 122.2(18) . . ?
C2_51 C1_51 N2_41 119.2(16) . . ?
C6_51 C1_51 N2_41 118.6(13) . . ?
C1_51 C2_51 C3_51 117.2(16) . . ?
C1_51 C2_51 C8_51 128(2) . . ?
C3_51 C2_51 C8_51 114.3(16) . . ?
C4_51 C3_51 C2_51 119.2(15) . . ?
C4_51 C3_51 H3_51 120.4 . . ?
C2_51 C3_51 H3_51 120.4 . . ?
C3_51 C4_51 C5_51 121.9(16) . . ?
C3_51 C4_51 H4_51 119.1 . . ?
C5_51 C4_51 H4_51 119.1 . . ?
C4_51 C5_51 C6_51 121.4(14) . . ?
C4_51 C5_51 H5_51 119.3 . . ?
C6_51 C5_51 H5_51 119.3 . . ?
C5_51 C6_51 C1_51 118.0(14) . . ?
C5_51 C6_51 C7_51 118.0(13) . . ?
C1_51 C6_51 C7_51 123.9(15) . . ?
C6_51 C7_51 C12_51 110.1(12) . . ?
C6_51 C7_51 C11_51 113.5(14) . . ?
C12_51 C7_51 C11_51 110.4(14) . . ?
C6_51 C7_51 H7_51 107.5 . . ?
C12_51 C7_51 H7_51 107.5 . . ?
C11_51 C7_51 H7_51 107.5 . . ?
C10_51 C8_51 C9_51 111.5(16) . . ?
C10_51 C8_51 C2_51 114.0(19) . . ?
C9_51 C8_51 C2_51 107.5(16) . . ?
C10_51 C8_51 H8_51 107.9 . . ?
C9_51 C8_51 H8_51 107.9 . . ?
C2_51 C8_51 H8_51 107.9 . . ?
C8_51 C9_51 H9A_51 109.5 . . ?
C8_51 C9_51 H9B_51 109.5 . . ?
H9A_51 C9_51 H9B_51 109.5 . . ?
C8_51 C9_51 H9C_51 109.5 . . ?
H9A_51 C9_51 H9C_51 109.5 . . ?
H9B_51 C9_51 H9C_51 109.5 . . ?
C8_51 C10_51 H10A_51 109.5 . . ?
C8_51 C10_51 H10B_51 109.5 . . ?
H10A_51 C10_51 H10B_51 109.5 . . ?
C8_51 C10_51 H10C_51 109.5 . . ?
H10A_51 C10_51 H10C_51 109.5 . . ?
H10B_51 C10_51 H10C_51 109.5 . . ?
C7_51 C11_51 H11A_51 109.5 . . ?
C7_51 C11_51 H11B_51 109.5 . . ?
H11A_51 C11_51 H11B_51 109.5 . . ?
C7_51 C11_51 H11C_51 109.5 . . ?
H11A_51 C11_51 H11C_51 109.5 . . ?
H11B_51 C11_51 H11C_51 109.5 . . ?
C7_51 C12_51 H12A_51 109.5 . . ?
C7_51 C12_51 H12B_51 109.5 . . ?
H12A_51 C12_51 H12B_51 109.5 . . ?
C7_51 C12_51 H12C_51 109.5 . . ?
H12A_51 C12_51 H12C_51 109.5 . . ?
H12B_51 C12_51 H12C_51 109.5 . . ?
N2_2 C1_61 C2_61 122.7(18) . . ?
N2_2 C1_61 C6_61 114(2) . . ?
C2_61 C1_61 C6_61 122.7(19) . . ?
C3_61 C2_61 C1_61 118.0(14) . . ?
C3_61 C2_61 C8_61 122.0(16) . . ?
C1_61 C2_61 C8_61 119.9(14) . . ?
C2_61 C3_61 C4_61 122.0(15) . . ?
C2_61 C3_61 H3_61 119.0 . . ?
C4_61 C3_61 H3_61 119.0 . . ?
C3_61 C4_61 C5_61 118.3(14) . . ?
C3_61 C4_61 H4_61 120.9 . . ?
C5_61 C4_61 H4_61 120.9 . . ?
C6_61 C5_61 C4_61 121.8(15) . . ?
C6_61 C5_61 H5_61 119.1 . . ?
C4_61 C5_61 H5_61 119.1 . . ?
C5_61 C6_61 C1_61 117.2(19) . . ?
C5_61 C6_61 C7_61 120(3) . . ?
C1_61 C6_61 C7_61 123(3) . . ?
C6_61 C7_61 C11_61 111(3) . . ?
C6_61 C7_61 C12_61 110(3) . . ?
C11_61 C7_61 C12_61 115(4) . . ?
C6_61 C7_61 H7_61 106.8 . . ?
C11_61 C7_61 H7_61 106.8 . . ?
C12_61 C7_61 H7_61 106.8 . . ?
C9_61 C8_61 C2_61 111.4(13) . . ?
C9_61 C8_61 C10_61 111.4(14) . . ?
C2_61 C8_61 C10_61 103.8(14) . . ?
C9_61 C8_61 H8_61 110.0 . . ?
C2_61 C8_61 H8_61 110.0 . . ?
C10_61 C8_61 H8_61 110.0 . . ?
C8_61 C9_61 H9A_61 109.5 . . ?
C8_61 C9_61 H9B_61 109.5 . . ?
H9A_61 C9_61 H9B_61 109.5 . . ?
C8_61 C9_61 H9C_61 109.5 . . ?
H9A_61 C9_61 H9C_61 109.5 . . ?
H9B_61 C9_61 H9C_61 109.5 . . ?
C8_61 C10_61 H10A_61 109.5 . . ?
C8_61 C10_61 H10B_61 109.5 . . ?
H10A_61 C10_61 H10B_61 109.5 . . ?
C8_61 C10_61 H10C_61 109.5 . . ?
H10A_61 C10_61 H10C_61 109.5 . . ?
H10B_61 C10_61 H10C_61 109.5 . . ?
C7_61 C11_61 H11A_61 109.5 . . ?
C7_61 C11_61 H11B_61 109.5 . . ?
H11A_61 C11_61 H11B_61 109.5 . . ?
C7_61 C11_61 H11C_61 109.5 . . ?
H11A_61 C11_61 H11C_61 109.5 . . ?
H11B_61 C11_61 H11C_61 109.5 . . ?
C7_61 C12_61 H12A_61 109.5 . . ?
C7_61 C12_61 H12B_61 109.5 . . ?
H12A_61 C12_61 H12B_61 109.5 . . ?
C7_61 C12_61 H12C_61 109.5 . . ?
H12A_61 C12_61 H12C_61 109.5 . . ?
H12B_61 C12_61 H12C_61 109.5 . . ?

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
C9_1 B1_1 C3_1 N7_1 -2.9(4) . . . . ?
I2_1 B1_1 C3_1 N7_1 -119.1(3) . . . . ?
C9_1 B1_1 C3_1 N4_1 -177.3(4) . . . . ?
I2_1 B1_1 C3_1 N4_1 66.4(6) . . . . ?
N7_1 C3_1 N4_1 C15_1 -174.9(3) . . . . ?
B1_1 C3_1 N4_1 C15_1 -0.5(7) . . . . ?
N7_1 C3_1 N4_1 C5_1 -0.7(4) . . . . ?
B1_1 C3_1 N4_1 C5_1 173.7(5) . . . . ?
C3_1 N4_1 C5_1 C6_1 -0.2(4) . . . . ?
C15_1 N4_1 C5_1 C6_1 174.2(3) . . . . ?
N4_1 C5_1 C6_1 N7_1 1.0(4) . . . . ?
N4_1 C3_1 N7_1 C8_1 177.9(3) . . . . ?
B1_1 C3_1 N7_1 C8_1 1.8(4) . . . . ?
N4_1 C3_1 N7_1 C6_1 1.5(4) . . . . ?
B1_1 C3_1 N7_1 C6_1 -174.6(3) . . . . ?
C5_1 C6_1 N7_1 C3_1 -1.5(4) . . . . ?
C5_1 C6_1 N7_1 C8_1 -177.0(4) . . . . ?
C3_1 N7_1 C8_1 C13_1 -178.9(4) . . . . ?
C6_1 N7_1 C8_1 C13_1 -3.4(6) . . . . ?
C3_1 N7_1 C8_1 C9_1 0.3(4) . . . . ?
C6_1 N7_1 C8_1 C9_1 175.8(4) . . . . ?
C13_1 C8_1 C9_1 C10_1 -0.8(6) . . . . ?
N7_1 C8_1 C9_1 C10_1 179.9(3) . . . . ?
C13_1 C8_1 C9_1 B1_1 176.9(4) . . . . ?
N7_1 C8_1 C9_1 B1_1 -2.3(4) . . . . ?
C3_1 B1_1 C9_1 C10_1 -179.7(4) . . . . ?
I2_1 B1_1 C9_1 C10_1 -63.0(5) . . . . ?
C3_1 B1_1 C9_1 C8_1 3.0(4) . . . . ?
I2_1 B1_1 C9_1 C8_1 119.7(3) . . . . ?
C8_1 C9_1 C10_1 C11_1 -0.6(6) . . . . ?
B1_1 C9_1 C10_1 C11_1 -177.7(4) . . . . ?
C9_1 C10_1 C11_1 C12_1 1.6(7) . . . . ?
C10_1 C11_1 C12_1 C13_1 -1.2(6) . . . . ?
C9_1 C8_1 C13_1 C12_1 1.3(5) . . . . ?
N7_1 C8_1 C13_1 C12_1 -179.7(3) . . . . ?
C9_1 C8_1 C13_1 C14_1 -178.2(4) . . . . ?
N7_1 C8_1 C13_1 C14_1 0.9(6) . . . . ?
C11_1 C12_1 C13_1 C8_1 -0.2(6) . . . . ?
C11_1 C12_1 C13_1 C14_1 179.2(4) . . . . ?
C3_1 N4_1 C15_1 C20_1 -106.9(5) . . . . ?
C5_1 N4_1 C15_1 C20_1 79.6(5) . . . . ?
C3_1 N4_1 C15_1 C16_1 74.6(5) . . . . ?
C5_1 N4_1 C15_1 C16_1 -98.9(5) . . . . ?
C20_1 C15_1 C16_1 C17_1 1.4(6) . . . . ?
N4_1 C15_1 C16_1 C17_1 179.8(4) . . . . ?
C20_1 C15_1 C16_1 C24_1 -177.0(4) . . . . ?
N4_1 C15_1 C16_1 C24_1 1.4(6) . . . . ?
C15_1 C16_1 C17_1 C18_1 -1.1(6) . . . . ?
C24_1 C16_1 C17_1 C18_1 177.3(4) . . . . ?
C16_1 C17_1 C18_1 C19_1 -0.3(7) . . . . ?
C17_1 C18_1 C19_1 C20_1 1.3(7) . . . . ?
C18_1 C19_1 C20_1 C15_1 -1.0(7) . . . . ?
C18_1 C19_1 C20_1 C21_1 179.2(4) . . . . ?
C16_1 C15_1 C20_1 C19_1 -0.4(6) . . . . ?
N4_1 C15_1 C20_1 C19_1 -178.8(4) . . . . ?
C16_1 C15_1 C20_1 C21_1 179.4(4) . . . . ?
N4_1 C15_1 C20_1 C21_1 1.0(6) . . . . ?
C19_1 C20_1 C21_1 C23_1 -52.5(6) . . . . ?
C15_1 C20_1 C21_1 C23_1 127.7(5) . . . . ?
C19_1 C20_1 C21_1 C22_1 71.2(6) . . . . ?
C15_1 C20_1 C21_1 C22_1 -108.6(5) . . . . ?
C17_1 C16_1 C24_1 C25_1 -82.5(5) . . . . ?
C15_1 C16_1 C24_1 C25_1 95.8(5) . . . . ?
C17_1 C16_1 C24_1 C26_1 43.6(6) . . . . ?
C15_1 C16_1 C24_1 C26_1 -138.1(4) . . . . ?
N5_2 C1_2 N2_2 C1_61 163(3) . . . . ?
B1_3 C1_2 N2_2 C1_61 -27(4) . . . . ?
N5_2 C1_2 N2_2 C3_2 -16(3) . . . . ?
B1_3 C1_2 N2_2 C3_2 155.1(19) . . . . ?
C1_2 N2_2 C3_2 C4_2 25(2) . . . . ?
C1_61 N2_2 C3_2 C4_2 -154(2) . . . . ?
N2_2 C3_2 C4_2 N5_2 -24.2(14) . . . . ?
N2_2 C1_2 N5_2 C6_2 165(2) . . . . ?
B1_3 C1_2 N5_2 C6_2 -6(4) . . . . ?
N2_2 C1_2 N5_2 C4_2 -3(3) . . . . ?
B1_3 C1_2 N5_2 C4_2 -173(2) . . . . ?
C3_2 C4_2 N5_2 C1_2 17.9(19) . . . . ?
C3_2 C4_2 N5_2 C6_2 -149.9(15) . . . . ?
C1_2 N5_2 C6_2 C7_2 165.2(19) . . . . ?
C4_2 N5_2 C6_2 C7_2 -29(2) . . . . ?
C1_2 N5_2 C6_2 C11_2 -19(3) . . . . ?
C4_2 N5_2 C6_2 C11_2 146.7(12) . . . . ?
C11_2 C6_2 C7_2 C8_2 0.0 . . . . ?
N5_2 C6_2 C7_2 C8_2 176.0(13) . . . . ?
C11_2 C6_2 C7_2 C12_2 174.6 . . . . ?
N5_2 C6_2 C7_2 C12_2 -9.4(13) . . . . ?
C6_2 C7_2 C8_2 C9_2 0.0 . . . . ?
C12_2 C7_2 C8_2 C9_2 -175.1 . . . . ?
C7_2 C8_2 C9_2 C10_2 0.0 . . . . ?
C8_2 C9_2 C10_2 C11_2 0.0 . . . . ?
C9_2 C10_2 C11_2 C6_2 0.0 . . . . ?
C9_2 C10_2 C11_2 B2_3 166.2(13) . . . . ?
C7_2 C6_2 C11_2 C10_2 0.0 . . . . ?
N5_2 C6_2 C11_2 C10_2 -176.2(13) . . . . ?
C7_2 C6_2 C11_2 B2_3 -167.0(12) . . . . ?
N5_2 C6_2 C11_2 B2_3 16.8(14) . . . . ?
N5_2 C1_2 B1_3 C11_4 -166(2) . . . . ?
N2_2 C1_2 B1_3 C11_4 24(4) . . . . ?
N5_2 C1_2 B1_3 B2_3 26(3) . . . . ?
N2_2 C1_2 B1_3 B2_3 -143(2) . . . . ?
C11_4 B1_3 B2_3 C1_4 -25(3) . . . . ?
C1_2 B1_3 B2_3 C1_4 145.3(19) . . . . ?
C11_4 B1_3 B2_3 C11_2 164.8(18) . . . . ?
C1_2 B1_3 B2_3 C11_2 -25(2) . . . . ?
C10_2 C11_2 B2_3 C1_4 31(2) . . . . ?
C6_2 C11_2 B2_3 C1_4 -162.3(17) . . . . ?
C10_2 C11_2 B2_3 B1_3 -160.2(15) . . . . ?
C6_2 C11_2 B2_3 B1_3 6(2) . . . . ?
B1_3 B2_3 C1_4 N5_4 22(3) . . . . ?
C11_2 B2_3 C1_4 N5_4 -168(2) . . . . ?
B1_3 B2_3 C1_4 N2_4 -156(3) . . . . ?
C11_2 B2_3 C1_4 N2_4 14(4) . . . . ?
N5_4 C1_4 N2_4 C1_5 -166.4(17) . . . . ?
B2_3 C1_4 N2_4 C1_5 11(4) . . . . ?
N5_4 C1_4 N2_4 C3_4 -15(2) . . . . ?
B2_3 C1_4 N2_4 C3_4 163(2) . . . . ?
C1_5 N2_4 C3_4 C4_4 -179.3(11) . . . . ?
C1_4 N2_4 C3_4 C4_4 26.6(17) . . . . ?
N2_4 C3_4 C4_4 N5_4 -27.3(15) . . . . ?
N2_4 C1_4 N5_4 C6_4 180(2) . . . . ?
B2_3 C1_4 N5_4 C6_4 1(3) . . . . ?
N2_4 C1_4 N5_4 C4_4 -3(2) . . . . ?
B2_3 C1_4 N5_4 C4_4 179(2) . . . . ?
C3_4 C4_4 N5_4 C1_4 20(2) . . . . ?
C3_4 C4_4 N5_4 C6_4 -163(2) . . . . ?
C1_4 N5_4 C6_4 C7_4 168.0(18) . . . . ?
C4_4 N5_4 C6_4 C7_4 -9(3) . . . . ?
C1_4 N5_4 C6_4 C11_4 -25(3) . . . . ?
C4_4 N5_4 C6_4 C11_4 158.7(19) . . . . ?
C11_4 C6_4 C7_4 C8_4 0.0 . . . . ?
N5_4 C6_4 C7_4 C8_4 167.2(15) . . . . ?
C11_4 C6_4 C7_4 C12_4 166.7 . . . . ?
N5_4 C6_4 C7_4 C12_4 -26.1(15) . . . . ?
C6_4 C7_4 C8_4 C9_4 0.0 . . . . ?
C12_4 C7_4 C8_4 C9_4 -168.2 . . . . ?
C7_4 C8_4 C9_4 C10_4 0.0 . . . . ?
C8_4 C9_4 C10_4 C11_4 0.0 . . . . ?
C9_4 C10_4 C11_4 C6_4 0.0 . . . . ?
C9_4 C10_4 C11_4 B1_3 172.4(14) . . . . ?
C7_4 C6_4 C11_4 C10_4 0.0 . . . . ?
N5_4 C6_4 C11_4 C10_4 -167.1(14) . . . . ?
C7_4 C6_4 C11_4 B1_3 -172.5(14) . . . . ?
N5_4 C6_4 C11_4 B1_3 20.3(18) . . . . ?
B2_3 B1_3 C11_4 C10_4 -167.3(14) . . . . ?
C1_2 B1_3 C11_4 C10_4 26(3) . . . . ?
B2_3 B1_3 C11_4 C6_4 5(2) . . . . ?
C1_2 B1_3 C11_4 C6_4 -161(2) . . . . ?
C3_4 N2_4 C1_5 C6_5 86.8(19) . . . . ?
C1_4 N2_4 C1_5 C6_5 -123(2) . . . . ?
C3_4 N2_4 C1_5 C2_5 -85.1(19) . . . . ?
C1_4 N2_4 C1_5 C2_5 65(3) . . . . ?
C6_5 C1_5 C2_5 C3_5 4(3) . . . . ?
N2_4 C1_5 C2_5 C3_5 175.1(16) . . . . ?
C6_5 C1_5 C2_5 C8_5 -174.9(18) . . . . ?
N2_4 C1_5 C2_5 C8_5 -3(3) . . . . ?
C1_5 C2_5 C3_5 C4_5 -2(2) . . . . ?
C8_5 C2_5 C3_5 C4_5 176.7(15) . . . . ?
C2_5 C3_5 C4_5 C5_5 0(2) . . . . ?
C3_5 C4_5 C5_5 C6_5 0(3) . . . . ?
C4_5 C5_5 C6_5 C1_5 1(3) . . . . ?
C4_5 C5_5 C6_5 C7_5 -173(2) . . . . ?
C2_5 C1_5 C6_5 C5_5 -3(3) . . . . ?
N2_4 C1_5 C6_5 C5_5 -175(2) . . . . ?
C2_5 C1_5 C6_5 C7_5 172(2) . . . . ?
N2_4 C1_5 C6_5 C7_5 0(3) . . . . ?
C5_5 C6_5 C7_5 C11_5 72(3) . . . . ?
C1_5 C6_5 C7_5 C11_5 -103(2) . . . . ?
C5_5 C6_5 C7_5 C12_5 -49(3) . . . . ?
C1_5 C6_5 C7_5 C12_5 136(2) . . . . ?
C1_5 C2_5 C8_5 C10_5 -124(2) . . . . ?
C3_5 C2_5 C8_5 C10_5 58(2) . . . . ?
C1_5 C2_5 C8_5 C9_5 114(2) . . . . ?
C3_5 C2_5 C8_5 C9_5 -64.9(19) . . . . ?
C6_6 C1_6 C2_6 C3_6 -2(3) . . . . ?
N2_21 C1_6 C2_6 C3_6 -179.7(19) . . . . ?
C6_6 C1_6 C2_6 C8_6 174.4(19) . . . . ?
N2_21 C1_6 C2_6 C8_6 -3(3) . . . . ?
C1_6 C2_6 C3_6 C4_6 -1(2) . . . . ?
C8_6 C2_6 C3_6 C4_6 -178.3(14) . . . . ?
C2_6 C3_6 C4_6 C5_6 3(2) . . . . ?
C3_6 C4_6 C5_6 C6_6 -1(3) . . . . ?
C4_6 C5_6 C6_6 C1_6 -3(3) . . . . ?
C4_6 C5_6 C6_6 C7_6 177(3) . . . . ?
C2_6 C1_6 C6_6 C5_6 4(3) . . . . ?
N2_21 C1_6 C6_6 C5_6 -179(2) . . . . ?
C2_6 C1_6 C6_6 C7_6 -175(3) . . . . ?
N2_21 C1_6 C6_6 C7_6 2(4) . . . . ?
C5_6 C6_6 C7_6 C12_6 -70(5) . . . . ?
C1_6 C6_6 C7_6 C12_6 109(4) . . . . ?
C5_6 C6_6 C7_6 C11_6 49(5) . . . . ?
C1_6 C6_6 C7_6 C11_6 -131(3) . . . . ?
C3_6 C2_6 C8_6 C10_6 -93.5(19) . . . . ?
C1_6 C2_6 C8_6 C10_6 90(2) . . . . ?
C3_6 C2_6 C8_6 C9_6 45(2) . . . . ?
C1_6 C2_6 C8_6 C9_6 -131.7(19) . . . . ?
N5_21 C1_21 N2_21 C3_21 -7(2) . . . . ?
B1_31 C1_21 N2_21 C3_21 162(2) . . . . ?
N5_21 C1_21 N2_21 C1_6 -167(2) . . . . ?
B1_31 C1_21 N2_21 C1_6 2(4) . . . . ?
C6_6 C1_6 N2_21 C1_21 64(3) . . . . ?
C2_6 C1_6 N2_21 C1_21 -119(2) . . . . ?
C6_6 C1_6 N2_21 C3_21 -94(3) . . . . ?
C2_6 C1_6 N2_21 C3_21 83(2) . . . . ?
C1_21 N2_21 C3_21 C4_21 -4.3(19) . . . . ?
C1_6 N2_21 C3_21 C4_21 156(2) . . . . ?
N2_21 C3_21 C4_21 N5_21 12.8(15) . . . . ?
N2_21 C1_21 N5_21 C6_21 178.1(17) . . . . ?
B1_31 C1_21 N5_21 C6_21 7(3) . . . . ?
N2_21 C1_21 N5_21 C4_21 16(2) . . . . ?
B1_31 C1_21 N5_21 C4_21 -155.5(19) . . . . ?
C3_21 C4_21 N5_21 C6_21 179.1(15) . . . . ?
C3_21 C4_21 N5_21 C1_21 -17.9(18) . . . . ?
C1_21 N5_21 C6_21 C7_21 159.1(16) . . . . ?
C4_21 N5_21 C6_21 C7_21 -39.8(19) . . . . ?
C1_21 N5_21 C6_21 C11_21 -25(2) . . . . ?
C4_21 N5_21 C6_21 C11_21 136.1(12) . . . . ?
C11_21 C6_21 C7_21 C8_21 0.0 . . . . ?
N5_21 C6_21 C7_21 C8_21 175.9(13) . . . . ?
C11_21 C6_21 C7_21 C12_21 171.3 . . . . ?
N5_21 C6_21 C7_21 C12_21 -12.8(13) . . . . ?
C6_21 C7_21 C8_21 C9_21 0.0 . . . . ?
C12_21 C7_21 C8_21 C9_21 -172.2 . . . . ?
C7_21 C8_21 C9_21 C10_21 0.0 . . . . ?
C8_21 C9_21 C10_21 C11_21 0.0 . . . . ?
C9_21 C10_21 C11_21 C6_21 0.0 . . . . ?
C9_21 C10_21 C11_21 B2_31 168.2(13) . . . . ?
C7_21 C6_21 C11_21 C10_21 0.0 . . . . ?
N5_21 C6_21 C11_21 C10_21 -175.9(13) . . . . ?
C7_21 C6_21 C11_21 B2_31 -168.5(13) . . . . ?
N5_21 C6_21 C11_21 B2_31 15.6(15) . . . . ?
N2_21 C1_21 B1_31 B2_31 -151(3) . . . . ?
N5_21 C1_21 B1_31 B2_31 16(3) . . . . ?
N2_21 C1_21 B1_31 C11_41 14(4) . . . . ?
N5_21 C1_21 B1_31 C11_41 -178(2) . . . . ?
C10_21 C11_21 B2_31 C1_41 32(3) . . . . ?
C6_21 C11_21 B2_31 C1_41 -159.4(18) . . . . ?
C10_21 C11_21 B2_31 B1_31 -159.3(15) . . . . ?
C6_21 C11_21 B2_31 B1_31 9(2) . . . . ?
C1_21 B1_31 B2_31 C1_41 147(2) . . . . ?
C11_41 B1_31 B2_31 C1_41 -20(3) . . . . ?
C1_21 B1_31 B2_31 C11_21 -24(3) . . . . ?
C11_41 B1_31 B2_31 C11_21 169.3(17) . . . . ?
C11_21 B2_31 C1_41 N2_41 30(4) . . . . ?
B1_31 B2_31 C1_41 N2_41 -139(3) . . . . ?
C11_21 B2_31 C1_41 N5_41 -166(2) . . . . ?
B1_31 B2_31 C1_41 N5_41 25(3) . . . . ?
N5_41 C1_41 N2_41 C1_51 -174.7(17) . . . . ?
B2_31 C1_41 N2_41 C1_51 -10(4) . . . . ?
N5_41 C1_41 N2_41 C3_41 -11(3) . . . . ?
B2_31 C1_41 N2_41 C3_41 154(2) . . . . ?
C1_41 N2_41 C3_41 C4_41 17(2) . . . . ?
C1_51 N2_41 C3_41 C4_41 -177.3(11) . . . . ?
N2_41 C3_41 C4_41 N5_41 -14.6(16) . . . . ?
C3_41 C4_41 N5_41 C1_41 10(2) . . . . ?
C3_41 C4_41 N5_41 C6_41 -152.2(16) . . . . ?
N2_41 C1_41 N5_41 C4_41 0(3) . . . . ?
B2_31 C1_41 N5_41 C4_41 -166(2) . . . . ?
N2_41 C1_41 N5_41 C6_41 160(3) . . . . ?
B2_31 C1_41 N5_41 C6_41 -7(4) . . . . ?
C4_41 N5_41 C6_41 C7_41 -33(3) . . . . ?
C1_41 N5_41 C6_41 C7_41 168(2) . . . . ?
C4_41 N5_41 C6_41 C11_41 139.5(16) . . . . ?
C1_41 N5_41 C6_41 C11_41 -20(3) . . . . ?
C11_41 C6_41 C7_41 C8_41 0.0 . . . . ?
N5_41 C6_41 C7_41 C8_41 172.3(15) . . . . ?
C11_41 C6_41 C7_41 C12_41 165.9 . . . . ?
N5_41 C6_41 C7_41 C12_41 -21.8(15) . . . . ?
C6_41 C7_41 C8_41 C9_41 0.0 . . . . ?
C12_41 C7_41 C8_41 C9_41 -167.2 . . . . ?
C7_41 C8_41 C9_41 C10_41 0.0 . . . . ?
C8_41 C9_41 C10_41 C11_41 0.0 . . . . ?
C9_41 C10_41 C11_41 C6_41 0.0 . . . . ?
C9_41 C10_41 C11_41 B1_31 165.3(14) . . . . ?
C7_41 C6_41 C11_41 C10_41 0.0 . . . . ?
N5_41 C6_41 C11_41 C10_41 -172.3(15) . . . . ?
C7_41 C6_41 C11_41 B1_31 -166.8(13) . . . . ?
N5_41 C6_41 C11_41 B1_31 21.0(18) . . . . ?
C1_21 B1_31 C11_41 C10_41 28(3) . . . . ?
B2_31 B1_31 C11_41 C10_41 -167.3(14) . . . . ?
C1_21 B1_31 C11_41 C6_41 -166(2) . . . . ?
B2_31 B1_31 C11_41 C6_41 -1(2) . . . . ?
C1_41 N2_41 C1_51 C2_51 -106(3) . . . . ?
C3_41 N2_41 C1_51 C2_51 91(2) . . . . ?
C1_41 N2_41 C1_51 C6_51 77(3) . . . . ?
C3_41 N2_41 C1_51 C6_51 -85.7(19) . . . . ?
C6_51 C1_51 C2_51 C3_51 3(3) . . . . ?
N2_41 C1_51 C2_51 C3_51 -173.2(19) . . . . ?
C6_51 C1_51 C2_51 C8_51 -171(2) . . . . ?
N2_41 C1_51 C2_51 C8_51 13(3) . . . . ?
C1_51 C2_51 C3_51 C4_51 0(3) . . . . ?
C8_51 C2_51 C3_51 C4_51 174.6(18) . . . . ?
C2_51 C3_51 C4_51 C5_51 -3(3) . . . . ?
C3_51 C4_51 C5_51 C6_51 5(3) . . . . ?
C4_51 C5_51 C6_51 C1_51 -2(3) . . . . ?
C4_51 C5_51 C6_51 C7_51 175.0(16) . . . . ?
C2_51 C1_51 C6_51 C5_51 -2(3) . . . . ?
N2_41 C1_51 C6_51 C5_51 174.1(17) . . . . ?
C2_51 C1_51 C6_51 C7_51 -178.8(18) . . . . ?
N2_41 C1_51 C6_51 C7_51 -2(3) . . . . ?
C5_51 C6_51 C7_51 C12_51 -70(2) . . . . ?
C1_51 C6_51 C7_51 C12_51 106(2) . . . . ?
C5_51 C6_51 C7_51 C11_51 54(2) . . . . ?
C1_51 C6_51 C7_51 C11_51 -130(2) . . . . ?
C1_51 C2_51 C8_51 C10_51 129(3) . . . . ?
C3_51 C2_51 C8_51 C10_51 -45(3) . . . . ?
C1_51 C2_51 C8_51 C9_51 -106(3) . . . . ?
C3_51 C2_51 C8_51 C9_51 79(2) . . . . ?
C1_2 N2_2 C1_61 C2_61 -94(4) . . . . ?
C3_2 N2_2 C1_61 C2_61 84(3) . . . . ?
C1_2 N2_2 C1_61 C6_61 91(3) . . . . ?
C3_2 N2_2 C1_61 C6_61 -91(2) . . . . ?
N2_2 C1_61 C2_61 C3_61 -174(2) . . . . ?
C6_61 C1_61 C2_61 C3_61 1(3) . . . . ?
N2_2 C1_61 C2_61 C8_61 9(3) . . . . ?
C6_61 C1_61 C2_61 C8_61 -176.5(19) . . . . ?
C1_61 C2_61 C3_61 C4_61 -1(2) . . . . ?
C8_61 C2_61 C3_61 C4_61 176.6(15) . . . . ?
C2_61 C3_61 C4_61 C5_61 1(2) . . . . ?
C3_61 C4_61 C5_61 C6_61 0(2) . . . . ?
C4_61 C5_61 C6_61 C1_61 1(3) . . . . ?
C4_61 C5_61 C6_61 C7_61 178(3) . . . . ?
N2_2 C1_61 C6_61 C5_61 174(2) . . . . ?
C2_61 C1_61 C6_61 C5_61 -1(3) . . . . ?
N2_2 C1_61 C6_61 C7_61 -3(4) . . . . ?
C2_61 C1_61 C6_61 C7_61 -178(3) . . . . ?
C5_61 C6_61 C7_61 C11_61 53(4) . . . . ?
C1_61 C6_61 C7_61 C11_61 -130(3) . . . . ?
C5_61 C6_61 C7_61 C12_61 -75(5) . . . . ?
C1_61 C6_61 C7_61 C12_61 102(4) . . . . ?
C3_61 C2_61 C8_61 C9_61 65(2) . . . . ?
C1_61 C2_61 C8_61 C9_61 -117.3(19) . . . . ?
C3_61 C2_61 C8_61 C10_61 -55(2) . . . . ?
C1_61 C2_61 C8_61 C10_61 122.7(19) . . . . ?



