# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_MaWe096_a
_database_code_depnum_ccdc_archive 'CCDC 2521121'
loop_
_audit_author_name
_audit_author_address
'Marco Weber'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2026-01-07 deposited with the CCDC.	2026-02-20 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.5c (K.Radacki, 2005-23)'
_audit_creation_date             2024-05-29
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C62 H98 B2 N4'
_chemical_formula_sum            'C62 H98 B2 N4'
_chemical_formula_weight         921.06
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                   9.18720(10)
_cell_length_b                   38.0186(3)
_cell_length_c                   16.41330(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.3730(10)
_cell_angle_gamma                90
_cell_volume                     5697.48(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33001
_cell_measurement_theta_min      2.9430
_cell_measurement_theta_max      74.6860

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.630
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Empirical 
 absorption correction using spherical harmonics, implemented in SCALE3 
 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystals were grown at -30 °C from saturated solution in pentane. For data 
 collection the crystal was immersed in a film of perfluoropolyether oil, 
 mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 2 0.2475
-1 -1 -2 0.3122
-1 2 -1 0.2938
1 2 2 0.2369
0 -1 0 0.1377
0 1 0 0.0459
1 -1 2 0.2563
-1 1 -2 0.3015
1 1 1 0.2332
-1 -1 -1 0.3075
1 2 -2 0.1884
-1 -2 2 0.1829
-2 -1 2 0.1293
2 1 -2 0.1032
1 -1 -1 0.1357
-1 1 1 0.1262
0 -1 0 0.1215
1 -2 2 0.2522
-1 1 -2 0.3194
-1 -2 -1 0.3007
1 2 1 0.2222
1 2 0 0.1556
-1 -2 0 0.2311
-2 -2 -1 0.2888
2 2 1 0.2142
1 2 -1 0.0983
-1 -2 1 0.1134
1 1 -1 0.1106
-1 -1 1 0.1210
-1 0 -1 0.3303
1 0 1 0.2458
1 0 -1 0.1439
-1 0 1 0.1334
-1 2 2 0.1881
1 -2 -2 0.2496
2 -2 -1 0.1351
-2 2 1 0.1784
-1 2 1 0.1290
1 -2 -1 0.1485
1 -2 0 0.1809
-1 2 0 0.2095
-1 0 -2 0.3553
1 0 2 0.2596
1 -2 1 0.2379
0 2 1 0.2348
0 -2 -1 0.3280
-1 2 -2 0.2760
0 2 -1 0.2527
0 -2 1 0.2168
2 1 2 0.2423
-2 -1 -2 0.3216
0 -1 2 0.2725
0 1 -2 0.3212
2 2 -1 0.1304
-2 -2 1 0.1884
-2 -1 1 0.1817
2 1 -1 0.1257
-1 0 2 0.1928
1 0 -2 0.2241
0 0 -1 0.3406
0 0 1 0.2783

_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.923
_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     39.00  64.00   0.50    0.73    --   73.62-126.00  14.00   50
  2  ω     25.00  85.00   0.50    0.73    --   60.18-126.00  14.00  120
  3  ω     40.00  70.00   0.50    0.73    --   80.28 -95.00 120.00   60
  4  ω     76.00 101.00   0.50    0.73    --   80.28-126.00  14.00   50
  5  ω     39.00  65.00   0.50    0.73    --   80.28-126.00  14.00   52
  6  ω     46.00  90.00   0.50    0.73    --   83.50 -97.00-113.84   88
  7  ω     37.00  63.00   0.50    0.73    --   80.28-112.00-120.00   52
  8  ω     54.00 128.00   0.50    0.73    --   80.28  15.00 -30.00  148
  9  ω     58.00  83.00   0.50    0.73    --   42.00  52.00 111.80   50
 10  ω    -52.00 -24.00   0.50    0.73    --  -61.62 126.00  90.00   56
 11  ω    -91.00 -65.00   0.50    0.73    --  -71.68 126.00  90.00   52
 12  ω    -89.00 -64.00   0.50    0.73    --  -76.32 126.00  90.00   50
 13  ω    -60.00 -35.00   0.50    0.73    --  -79.50 119.00 159.88   50
 14  ω    -62.00 -32.00   0.50    0.73    --  -71.68 126.00  90.00   60
 15  ω    -96.00 -70.00   0.50    0.73    --  -79.50 119.00 159.88   52
 16  ω    -97.00 -36.00   0.50    0.73    --  -79.50 117.00  93.96  122
 17  ω    -84.00 -36.00   0.50    0.73    --  -79.50 125.00  53.35   96
 18  ω    -97.00 -71.00   0.50    0.73    --  -79.50 114.00  78.29   52
 19  ω    -97.00 -67.00   0.50    0.73    --  -79.50 115.00  27.18   60
 20  ω    -97.00 -43.00   0.50    0.73    --  -79.50 114.00   2.27  108
 21  ω    -76.00 -50.00   0.50    0.73    --  -79.50 114.00 -20.72   52
 22  ω    -71.00 -45.00   0.50    0.73    --  -79.50 121.00 -52.49   52
 23  ω    -97.00 -36.00   0.50    0.73    --  -79.50 114.00 -63.18  122
 24  ω    -98.00 -72.00   0.50    0.73    --  -79.50 121.00 -52.49   52
 25  ω    -97.00 -66.00   0.50    0.73    --  -79.50 114.00 -24.76   62
 26  ω    -89.00 -38.00   0.50    0.73    --  -79.50 102.00 -18.77  102
 27  ω   -115.00 -86.00   0.50    0.73    --  -70.00 -56.00 -49.00   58
 28  ω   -113.00 -82.00   0.50    0.73    --  -66.00 -48.00  -0.86   62
 29  ω   -102.00 -73.00   0.50    0.73    --  -58.00 -52.00  27.29   58
 30  ω   -127.00 -97.00   0.50    0.73    --  -79.50 -47.00 102.77   60
 31  ω    -99.00 -73.00   0.50    0.73    --  -58.00 -52.00  93.25   52
 32  ω   -108.00 -80.00   0.50    0.73    --  -62.00 -47.00  66.30   56
 33  ω   -100.00 -70.00   0.50    0.73    --  -54.00 -42.00-165.90   60
 34  ω   -126.00 -94.00   0.50    0.73    --  -79.50 -42.00-149.03   64
 35  ω   -123.00 -98.00   0.50    0.73    --  -79.50 -40.00-171.63   50
 36  ω   -120.00 -92.00   0.50    0.73    --  -79.50-123.00-157.91   56
 37  ω   -124.00 -97.00   0.50    0.73    --  -79.50-126.00 148.11   54
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0933382000
_diffrn_orient_matrix_UB_12      0.0250401000
_diffrn_orient_matrix_UB_13      -0.0466341000
_diffrn_orient_matrix_UB_21      -0.0622512000
_diffrn_orient_matrix_UB_22      0.0317251000
_diffrn_orient_matrix_UB_23      0.0431433000
_diffrn_orient_matrix_UB_31      0.1260149000
_diffrn_orient_matrix_UB_32      -0.0028644000
_diffrn_orient_matrix_UB_33      0.0699009000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            59721
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.948
_diffrn_reflns_theta_max         75.098
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             11282
_reflns_number_gt                10123
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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 atoms C1 of the residues 2 and 12, and 4 and 
 14 were constrained to the same value with EADP keyword. The atomic 
 displacement parameters of atoms N1_1 > C30_11 and N1_3 > C30_13 were 
 restraint with RIGU keyword in ShelXL input ('enhanced rigid bond' restraint 
 for all bonds in the connectivity list). The displacement parameters of 
 atoms N1 > C30 of the residues 1, 11, 3 and 13 were restrained to the same 
 value with similarity restraint SIMU.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0676P)²+1.2890P] 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         11282
_refine_ls_number_parameters     1272
_refine_ls_number_restraints     2934
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1268
_refine_ls_wR_factor_gt          0.1237
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.035
_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
N1_1 N 0.0002(10) 0.49631(19) 0.3239(7) 0.0237(8) Uani 0.641(7) 1 d . U P A 1
H1D_1 H 0.034(2) 0.5188(6) 0.3099(14) 0.036 Uiso 0.641(7) 1 d . U P A 1
N2_1 N 0.2725(13) 0.4972(2) 0.2302(8) 0.0234(8) Uani 0.641(7) 1 d . U P A 1
B1_1 B 0.0602(10) 0.46587(17) 0.2916(6) 0.0210(8) Uani 0.641(7) 1 d . U P A 1
C1_1 C -0.1106(9) 0.4949(2) 0.3807(5) 0.0324(10) Uani 0.641(7) 1 d . U P A 1
H1A_1 H -0.185081 0.512913 0.365814 0.049 Uiso 0.641(7) 1 calc R U P A 1
H1B_1 H -0.064537 0.499207 0.436566 0.049 Uiso 0.641(7) 1 calc R U P A 1
H1C_1 H -0.156658 0.471619 0.377955 0.049 Uiso 0.641(7) 1 calc R U P A 1
C2_1 C -0.0185(9) 0.4291(2) 0.3120(4) 0.0256(8) Uani 0.641(7) 1 d . U P A 1
C3_1 C -0.1197(10) 0.41319(16) 0.2560(6) 0.0256(8) Uani 0.641(7) 1 d . U P A 1
C4_1 C -0.1919(6) 0.38186(14) 0.2746(3) 0.0290(8) Uani 0.641(7) 1 d . U P A 1
C5_1 C -0.1609(4) 0.36727(11) 0.3533(3) 0.0326(7) Uani 0.641(7) 1 d . U P A 1
H5_1 H -0.209633 0.346304 0.366381 0.039 Uiso 0.641(7) 1 calc R U P A 1
C6_1 C -0.0607(4) 0.38270(10) 0.4129(2) 0.0319(6) Uani 0.641(7) 1 d . U P A 1
C7_1 C 0.0093(5) 0.41396(15) 0.3931(4) 0.0287(7) Uani 0.641(7) 1 d . U P A 1
C8_1 C -0.1593(11) 0.4283(3) 0.1709(6) 0.0342(14) Uani 0.641(7) 1 d . U P A 1
H8A_1 H -0.103209 0.416160 0.131891 0.051 Uiso 0.641(7) 1 calc R U P A 1
H8B_1 H -0.135867 0.453451 0.171279 0.051 Uiso 0.641(7) 1 calc R U P A 1
H8C_1 H -0.264231 0.425046 0.154438 0.051 Uiso 0.641(7) 1 calc R U P A 1
C9_1 C -0.3015(10) 0.3637(2) 0.2135(5) 0.0381(11) Uani 0.641(7) 1 d . U P A 1
H9A_1 H -0.384492 0.379457 0.198184 0.057 Uiso 0.641(7) 1 calc R U P A 1
H9B_1 H -0.336501 0.342230 0.238022 0.057 Uiso 0.641(7) 1 calc R U P A 1
H9C_1 H -0.254881 0.357592 0.164486 0.057 Uiso 0.641(7) 1 calc R U P A 1
C10_1 C -0.0264(5) 0.36555(10) 0.4959(2) 0.0455(8) Uani 0.641(7) 1 d . U P A 1
H10A_1 H -0.086053 0.344292 0.498520 0.068 Uiso 0.641(7) 1 calc R U P A 1
H10B_1 H -0.048626 0.382006 0.538818 0.068 Uiso 0.641(7) 1 calc R U P A 1
H10C_1 H 0.077588 0.359250 0.504249 0.068 Uiso 0.641(7) 1 calc R U P A 1
C11_1 C 0.1128(6) 0.4309(2) 0.4584(5) 0.0383(11) Uani 0.641(7) 1 d . U P A 1
H11A_1 H 0.155676 0.451891 0.436172 0.057 Uiso 0.641(7) 1 calc R U P A 1
H11B_1 H 0.190858 0.414220 0.477212 0.057 Uiso 0.641(7) 1 calc R U P A 1
H11C_1 H 0.059575 0.437503 0.504619 0.057 Uiso 0.641(7) 1 calc R U P A 1
C12_1 C 0.2873(10) 0.4365(3) 0.2280(5) 0.0300(9) Uani 0.641(7) 1 d . U P A 1
C13_1 C 0.3837(5) 0.45438(13) 0.1588(2) 0.0327(7) Uani 0.641(7) 1 d . U P A 1
H14A_1 H 0.482870 0.443932 0.162541 0.039 Uiso 0.641(7) 1 calc R U P A 1
H14B_1 H 0.334375 0.450496 0.102796 0.039 Uiso 0.641(7) 1 calc R U P A 1
C14_1 C 0.3930(8) 0.49456(14) 0.1789(5) 0.0288(8) Uani 0.641(7) 1 d . U P A 1
C15_1 C 0.2228(13) 0.4032(3) 0.1940(6) 0.0424(14) Uani 0.641(7) 1 d . U P A 1
H16A_1 H 0.166389 0.407783 0.140806 0.064 Uiso 0.641(7) 1 calc R U P A 1
H16B_1 H 0.158108 0.393339 0.231758 0.064 Uiso 0.641(7) 1 calc R U P A 1
H16C_1 H 0.301338 0.386389 0.186813 0.064 Uiso 0.641(7) 1 calc R U P A 1
C16_1 C 0.3693(10) 0.4292(3) 0.3141(5) 0.0424(13) Uani 0.641(7) 1 d . U P A 1
H17A_1 H 0.456184 0.414834 0.308577 0.064 Uiso 0.641(7) 1 calc R U P A 1
H17B_1 H 0.304261 0.416643 0.347582 0.064 Uiso 0.641(7) 1 calc R U P A 1
H17C_1 H 0.399248 0.451575 0.340546 0.064 Uiso 0.641(7) 1 calc R U P A 1
C17_1 C 0.5358(10) 0.5060(2) 0.2249(6) 0.0463(15) Uani 0.641(7) 1 d . U P A 1
H18A_1 H 0.615679 0.501450 0.191356 0.070 Uiso 0.641(7) 1 calc R U P A 1
H18B_1 H 0.553143 0.492711 0.276278 0.070 Uiso 0.641(7) 1 calc R U P A 1
H18C_1 H 0.531774 0.531157 0.237068 0.070 Uiso 0.641(7) 1 calc R U P A 1
C18_1 C 0.3783(9) 0.51542(18) 0.0968(4) 0.0430(11) Uani 0.641(7) 1 d . U P A 1
H19A_1 H 0.465763 0.511567 0.068746 0.065 Uiso 0.641(7) 1 calc R U P A 1
H19B_1 H 0.368381 0.540561 0.108100 0.065 Uiso 0.641(7) 1 calc R U P A 1
H19C_1 H 0.291546 0.507257 0.061749 0.065 Uiso 0.641(7) 1 calc R U P A 1
C19_1 C 0.2213(10) 0.5333(2) 0.2393(4) 0.0227(7) Uani 0.641(7) 1 d . U P A 1
C20_1 C 0.1136(8) 0.5520(2) 0.1841(5) 0.0290(8) Uani 0.641(7) 1 d . U P A 1
C21_1 C 0.0712(5) 0.58586(14) 0.2043(3) 0.0347(7) Uani 0.641(7) 1 d . U P A 1
H21_1 H -0.003646 0.597219 0.169200 0.042 Uiso 0.641(7) 1 calc R U P A 1
C22_1 C 0.1331(5) 0.60351(11) 0.2727(2) 0.0364(7) Uani 0.641(7) 1 d . U P A 1
H23_1 H 0.106707 0.627212 0.281992 0.044 Uiso 0.641(7) 1 calc R U P A 1
C23_1 C 0.2335(5) 0.58654(15) 0.3276(3) 0.0325(7) Uani 0.641(7) 1 d . U P A 1
H24_1 H 0.271006 0.597956 0.376953 0.039 Uiso 0.641(7) 1 calc R U P A 1
C24_1 C 0.2806(9) 0.5526(2) 0.3110(4) 0.0263(7) Uani 0.641(7) 1 d . U P A 1
C25_1 C 0.0329(11) 0.5336(3) 0.1086(5) 0.0310(9) Uani 0.641(7) 1 d . U P A 1
H26_1 H 0.079879 0.510243 0.101367 0.037 Uiso 0.641(7) 1 calc R U P A 1
C26_1 C -0.1290(9) 0.5275(3) 0.1254(7) 0.0374(12) Uani 0.641(7) 1 d . U P A 1
H27A_1 H -0.177946 0.550242 0.129289 0.056 Uiso 0.641(7) 1 calc R U P A 1
H27B_1 H -0.130590 0.514641 0.177091 0.056 Uiso 0.641(7) 1 calc R U P A 1
H27C_1 H -0.180236 0.513761 0.080520 0.056 Uiso 0.641(7) 1 calc R U P A 1
C27_1 C 0.0382(9) 0.5546(3) 0.0324(7) 0.0430(13) Uani 0.641(7) 1 d . U P A 1
H28A_1 H -0.005127 0.541009 -0.014924 0.064 Uiso 0.641(7) 1 calc R U P A 1
H28B_1 H 0.140254 0.560209 0.025549 0.064 Uiso 0.641(7) 1 calc R U P A 1
H28C_1 H -0.017080 0.576487 0.036384 0.064 Uiso 0.641(7) 1 calc R U P A 1
C28_1 C 0.3837(13) 0.5353(3) 0.3808(6) 0.0263(9) Uani 0.641(7) 1 d . U P A 1
H29_1 H 0.405605 0.510716 0.364030 0.032 Uiso 0.641(7) 1 calc R U P A 1
C29_1 C 0.2989(12) 0.5335(3) 0.4571(6) 0.0335(13) Uani 0.641(7) 1 d . U P A 1
H30A_1 H 0.207213 0.520606 0.443428 0.050 Uiso 0.641(7) 1 calc R U P A 1
H30B_1 H 0.277065 0.557458 0.474412 0.050 Uiso 0.641(7) 1 calc R U P A 1
H30C_1 H 0.358834 0.521484 0.501722 0.050 Uiso 0.641(7) 1 calc R U P A 1
C30_1 C 0.5314(11) 0.5550(3) 0.4035(6) 0.0342(14) Uani 0.641(7) 1 d . U P A 1
H31A_1 H 0.581680 0.557820 0.354285 0.051 Uiso 0.641(7) 1 calc R U P A 1
H31B_1 H 0.593337 0.541359 0.444513 0.051 Uiso 0.641(7) 1 calc R U P A 1
H31C_1 H 0.512042 0.578194 0.425977 0.051 Uiso 0.641(7) 1 calc R U P A 1
N1_11 N 0.006(2) 0.4912(4) 0.3249(12) 0.0255(13) Uani 0.359(7) 1 d . U P A 2
H1N_11 H 0.063209 0.509250 0.318345 0.031 Uiso 0.359(7) 1 calc R U P A 2
N2_11 N 0.269(2) 0.5008(4) 0.2284(15) 0.0232(11) Uani 0.359(7) 1 d . U P A 2
B1_11 B 0.0536(19) 0.4610(4) 0.2936(11) 0.0224(11) Uani 0.359(7) 1 d . U P A 2
C1_11 C -0.1251(18) 0.5010(4) 0.3688(9) 0.0317(18) Uani 0.359(7) 1 d . U P A 2
H1A_11 H -0.181925 0.519365 0.337852 0.048 Uiso 0.359(7) 1 calc R U P A 2
H1B_11 H -0.091201 0.509673 0.423837 0.048 Uiso 0.359(7) 1 calc R U P A 2
H1C_11 H -0.186891 0.480185 0.373083 0.048 Uiso 0.359(7) 1 calc R U P A 2
C2_11 C -0.0064(16) 0.4252(4) 0.3186(9) 0.0254(10) Uani 0.359(7) 1 d . U P A 2
C3_11 C -0.119(2) 0.4077(3) 0.2609(10) 0.0264(11) Uani 0.359(7) 1 d . U P A 2
C4_11 C -0.1750(12) 0.3761(3) 0.2852(7) 0.0297(11) Uani 0.359(7) 1 d . U P A 2
C5_11 C -0.1207(8) 0.3617(2) 0.3582(5) 0.0325(10) Uani 0.359(7) 1 d . U P A 2
H5_11 H -0.157619 0.339509 0.372955 0.039 Uiso 0.359(7) 1 calc R U P A 2
C6_11 C -0.0159(7) 0.37755(19) 0.4112(5) 0.0320(10) Uani 0.359(7) 1 d . U P A 2
C7_11 C 0.0415(9) 0.4099(3) 0.3907(7) 0.0276(11) Uani 0.359(7) 1 d . U P A 2
C8_11 C -0.165(2) 0.4245(4) 0.1791(10) 0.0291(17) Uani 0.359(7) 1 d . U P A 2
H8A_11 H -0.150472 0.407838 0.135188 0.044 Uiso 0.359(7) 1 calc R U P A 2
H8B_11 H -0.106721 0.445646 0.173187 0.044 Uiso 0.359(7) 1 calc R U P A 2
H8C_11 H -0.269314 0.430886 0.175616 0.044 Uiso 0.359(7) 1 calc R U P A 2
C9_11 C -0.2898(19) 0.3572(4) 0.2275(9) 0.0362(18) Uani 0.359(7) 1 d . U P A 2
H9A_11 H -0.381913 0.370432 0.223776 0.054 Uiso 0.359(7) 1 calc R U P A 2
H9B_11 H -0.305376 0.333555 0.248468 0.054 Uiso 0.359(7) 1 calc R U P A 2
H9C_11 H -0.256242 0.355550 0.173009 0.054 Uiso 0.359(7) 1 calc R U P A 2
C10_11 C 0.0354(8) 0.3598(2) 0.4925(4) 0.0465(13) Uani 0.359(7) 1 d . U P A 2
H10A_11 H -0.017002 0.337471 0.496310 0.070 Uiso 0.359(7) 1 calc R U P A 2
H10B_11 H 0.015295 0.375167 0.537811 0.070 Uiso 0.359(7) 1 calc R U P A 2
H10C_11 H 0.140853 0.355205 0.495710 0.070 Uiso 0.359(7) 1 calc R U P A 2
C11_11 C 0.1519(11) 0.4282(4) 0.4539(9) 0.0350(17) Uani 0.359(7) 1 d . U P A 2
H11A_11 H 0.177273 0.451274 0.432863 0.053 Uiso 0.359(7) 1 calc R U P A 2
H11B_11 H 0.240508 0.413802 0.463915 0.053 Uiso 0.359(7) 1 calc R U P A 2
H11C_11 H 0.108330 0.431275 0.505324 0.053 Uiso 0.359(7) 1 calc R U P A 2
C12_11 C 0.2965(18) 0.4381(5) 0.2162(9) 0.0316(13) Uani 0.359(7) 1 d . U P A 2
C13_11 C 0.4027(10) 0.4502(2) 0.1785(5) 0.0358(11) Uani 0.359(7) 1 d . U P A 2
H14A_11 H 0.388698 0.442984 0.120235 0.043 Uiso 0.359(7) 1 calc R U P A 2
H14B_11 H 0.497067 0.440493 0.203655 0.043 Uiso 0.359(7) 1 calc R U P A 2
C14_11 C 0.4060(15) 0.4890(3) 0.1840(10) 0.0293(11) Uani 0.359(7) 1 d . U P A 2
C15_11 C 0.223(2) 0.4022(5) 0.1781(11) 0.038(2) Uani 0.359(7) 1 d . U P A 2
H16A_11 H 0.166035 0.407339 0.125360 0.057 Uiso 0.359(7) 1 calc R U P A 2
H16B_11 H 0.157954 0.392428 0.215926 0.057 Uiso 0.359(7) 1 calc R U P A 2
H16C_11 H 0.299848 0.385146 0.170046 0.057 Uiso 0.359(7) 1 calc R U P A 2
C16_11 C 0.380(2) 0.4294(5) 0.2972(9) 0.0408(19) Uani 0.359(7) 1 d . U P A 2
H17A_11 H 0.467434 0.415840 0.288390 0.061 Uiso 0.359(7) 1 calc R U P A 2
H17B_11 H 0.317864 0.415576 0.329926 0.061 Uiso 0.359(7) 1 calc R U P A 2
H17C_11 H 0.409197 0.451275 0.326248 0.061 Uiso 0.359(7) 1 calc R U P A 2
C17_11 C 0.5534(17) 0.4996(3) 0.2350(10) 0.0333(16) Uani 0.359(7) 1 d . U P A 2
H18A_11 H 0.635353 0.493841 0.203900 0.050 Uiso 0.359(7) 1 calc R U P A 2
H18B_11 H 0.564011 0.486772 0.287009 0.050 Uiso 0.359(7) 1 calc R U P A 2
H18C_11 H 0.553264 0.524984 0.245889 0.050 Uiso 0.359(7) 1 calc R U P A 2
C18_11 C 0.4000(17) 0.5081(3) 0.1055(9) 0.0436(19) Uani 0.359(7) 1 d . U P A 2
H19A_11 H 0.490367 0.503860 0.080405 0.065 Uiso 0.359(7) 1 calc R U P A 2
H19B_11 H 0.389786 0.533398 0.115323 0.065 Uiso 0.359(7) 1 calc R U P A 2
H19C_11 H 0.315892 0.499871 0.068470 0.065 Uiso 0.359(7) 1 calc R U P A 2
C19_11 C 0.2313(19) 0.5351(4) 0.2474(9) 0.0244(10) Uani 0.359(7) 1 d . U P A 2
C20_11 C 0.1335(15) 0.5503(4) 0.1891(10) 0.0287(10) Uani 0.359(7) 1 d . U P A 2
C21_11 C 0.1083(8) 0.5867(3) 0.1938(5) 0.0328(11) Uani 0.359(7) 1 d . U P A 2
H21_11 H 0.045686 0.598355 0.152316 0.039 Uiso 0.359(7) 1 calc R U P A 2
C22_11 C 0.1768(7) 0.6053(2) 0.2603(4) 0.0340(10) Uani 0.359(7) 1 d . U P A 2
H23_11 H 0.160591 0.629864 0.265543 0.041 Uiso 0.359(7) 1 calc R U P A 2
C23_11 C 0.2689(8) 0.5875(3) 0.3186(6) 0.0305(11) Uani 0.359(7) 1 d . U P A 2
H24_11 H 0.319977 0.600980 0.361389 0.037 Uiso 0.359(7) 1 calc R U P A 2
C24_11 C 0.2930(17) 0.5507(4) 0.3194(8) 0.0266(10) Uani 0.359(7) 1 d . U P A 2
C25_11 C 0.049(2) 0.5340(5) 0.1162(10) 0.0322(12) Uani 0.359(7) 1 d . U P A 2
H26_11 H 0.086326 0.509414 0.112530 0.039 Uiso 0.359(7) 1 calc R U P A 2
C26_11 C -0.1108(17) 0.5313(5) 0.1194(11) 0.0387(19) Uani 0.359(7) 1 d . U P A
2
H27A_11 H -0.152992 0.554918 0.120858 0.046 Uiso 0.359(7) 1 calc R U P A 2
H27B_11 H -0.129907 0.518308 0.168665 0.046 Uiso 0.359(7) 1 calc R U P A 2
H27C_11 H -0.155578 0.518804 0.070626 0.046 Uiso 0.359(7) 1 calc R U P A 2
C27_11 C 0.0719(15) 0.5532(6) 0.0295(12) 0.040(2) Uani 0.359(7) 1 d . U P A 2
H28A_11 H 0.023467 0.539303 -0.016046 0.060 Uiso 0.359(7) 1 calc R U P A 2
H28B_11 H 0.176806 0.554862 0.024006 0.060 Uiso 0.359(7) 1 calc R U P A 2
H28C_11 H 0.029244 0.576798 0.028511 0.060 Uiso 0.359(7) 1 calc R U P A 2
C28_11 C 0.375(2) 0.5333(6) 0.3893(11) 0.0265(13) Uani 0.359(7) 1 d . U P A 2
H29_11 H 0.401282 0.509273 0.370609 0.032 Uiso 0.359(7) 1 calc R U P A 2
C29_11 C 0.296(2) 0.5284(5) 0.4642(10) 0.0316(19) Uani 0.359(7) 1 d . U P A 2
H30A_11 H 0.268926 0.551458 0.484467 0.047 Uiso 0.359(7) 1 calc R U P A 2
H30B_11 H 0.360828 0.516343 0.506834 0.047 Uiso 0.359(7) 1 calc R U P A 2
H30C_11 H 0.207901 0.514298 0.449927 0.047 Uiso 0.359(7) 1 calc R U P A 2
C30_11 C 0.515(2) 0.5525(6) 0.4121(12) 0.0317(18) Uani 0.359(7) 1 d . U P A 2
H31A_11 H 0.570377 0.553790 0.364457 0.047 Uiso 0.359(7) 1 calc R U P A 2
H31B_11 H 0.573302 0.539965 0.456717 0.047 Uiso 0.359(7) 1 calc R U P A 2
H31C_11 H 0.493842 0.576311 0.430220 0.047 Uiso 0.359(7) 1 calc R U P A 2
C1_2 C 0.17639(18) 0.46696(3) 0.22779(13) 0.0245(4) Uani 0.901(5) 1 d . . P A 1
H1_2 H 0.119362 0.466970 0.172232 0.029 Uiso 0.901(5) 1 calc R U P A 1
C1_12 C 0.2182(18) 0.4686(3) 0.2622(12) 0.0245(4) Uani 0.099(5) 1 d . . P A 2
H1_12 H 0.280226 0.468387 0.316229 0.029 Uiso 0.099(5) 1 calc R U P A 2
N1_3 N 0.6888(8) 0.25395(19) 0.4014(3) 0.0265(8) Uani 0.540(2) 1 d . U P B 1
H1_3 H 0.641443 0.272713 0.415602 0.032 Uiso 0.540(2) 1 calc R U P B 1
N2_3 N 0.3950(10) 0.2479(3) 0.4724(4) 0.0265(9) Uani 0.540(2) 1 d . U P B 1
B1_3 B 0.6258(12) 0.2217(2) 0.4198(8) 0.0238(10) Uani 0.540(2) 1 d . U P B 1
C1_3 C 0.8201(4) 0.26103(9) 0.3627(2) 0.0363(7) Uani 0.540(2) 1 d . U P B 1
H1A_3 H 0.873273 0.239001 0.356712 0.055 Uiso 0.540(2) 1 calc R U P B 1
H1B_3 H 0.882716 0.277457 0.396600 0.055 Uiso 0.540(2) 1 calc R U P B 1
H1C_3 H 0.792978 0.271419 0.308446 0.055 Uiso 0.540(2) 1 calc R U P B 1
C2_3 C 0.7132(14) 0.1869(3) 0.3928(8) 0.0268(9) Uani 0.540(2) 1 d . U P B 1
C3_3 C 0.8153(17) 0.1683(4) 0.4492(5) 0.0286(10) Uani 0.540(2) 1 d . U P B 1
C4_3 C 0.8918(10) 0.1389(2) 0.4250(3) 0.0335(9) Uani 0.540(2) 1 d . U P B 1
C5_3 C 0.8727(6) 0.12905(12) 0.3428(3) 0.0373(8) Uani 0.540(2) 1 d . U P B 1
H5_3 H 0.924242 0.109154 0.325902 0.045 Uiso 0.540(2) 1 calc R U P B 1
C6_3 C 0.7806(6) 0.14735(10) 0.2847(3) 0.0355(7) Uani 0.540(2) 1 d . U P B 1
C7_3 C 0.6999(10) 0.17613(14) 0.3104(5) 0.0293(9) Uani 0.540(2) 1 d . U P B 1
C8_3 C 0.8431(16) 0.1817(4) 0.5369(9) 0.0340(16) Uani 0.540(2) 1 d . U P B 1
H8A_3 H 0.784166 0.202794 0.542960 0.051 Uiso 0.540(2) 1 calc R U P B 1
H8B_3 H 0.947189 0.187407 0.549593 0.051 Uiso 0.540(2) 1 calc R U P B 1
H8C_3 H 0.816018 0.163428 0.574568 0.051 Uiso 0.540(2) 1 calc R U P B 1
C9_3 C 0.9938(13) 0.1184(3) 0.4863(4) 0.0446(15) Uani 0.540(2) 1 d . U P B 1
H9A_3 H 1.039190 0.099282 0.458156 0.067 Uiso 0.540(2) 1 calc R U P B 1
H9B_3 H 0.938233 0.108648 0.528579 0.067 Uiso 0.540(2) 1 calc R U P B 1
H9C_3 H 1.070246 0.134162 0.511862 0.067 Uiso 0.540(2) 1 calc R U P B 1
C10_3 C 0.7702(5) 0.13576(10) 0.1960(2) 0.0509(8) Uani 0.540(2) 1 d . U P B 1
H10A_3 H 0.671587 0.126764 0.179021 0.076 Uiso 0.540(2) 1 calc R U P B 1
H10B_3 H 0.842248 0.117173 0.190167 0.076 Uiso 0.540(2) 1 calc R U P B 1
H10C_3 H 0.790180 0.155837 0.161502 0.076 Uiso 0.540(2) 1 calc R U P B 1
C11_3 C 0.6007(12) 0.19594(19) 0.2464(6) 0.0384(13) Uani 0.540(2) 1 d . U P B 1
H11A_3 H 0.659612 0.211619 0.215805 0.058 Uiso 0.540(2) 1 calc R U P B 1
H11B_3 H 0.530086 0.209878 0.273323 0.058 Uiso 0.540(2) 1 calc R U P B 1
H11C_3 H 0.547982 0.179167 0.208500 0.058 Uiso 0.540(2) 1 calc R U P B 1
C12_3 C 0.3878(13) 0.1862(4) 0.4708(10) 0.0290(10) Uani 0.540(2) 1 d . U P B 1
C13_3 C 0.2745(6) 0.19992(16) 0.5187(3) 0.0355(8) Uani 0.540(2) 1 d . U P B 1
H14A_3 H 0.278775 0.186877 0.571116 0.043 Uiso 0.540(2) 1 calc R U P B 1
H14B_3 H 0.177048 0.195714 0.488117 0.043 Uiso 0.540(2) 1 calc R U P B 1
C14_3 C 0.2917(3) 0.23876(8) 0.53676(18) 0.0296(6) Uani 0.540(2) 1 d . U P B 1
C15_3 C 0.4626(11) 0.15268(15) 0.5125(5) 0.0384(10) Uani 0.540(2) 1 d . U P B 1
H16A_3 H 0.391003 0.133512 0.511028 0.058 Uiso 0.540(2) 1 calc R U P B 1
H16B_3 H 0.498667 0.158046 0.569584 0.058 Uiso 0.540(2) 1 calc R U P B 1
H16C_3 H 0.544765 0.145529 0.482958 0.058 Uiso 0.540(2) 1 calc R U P B 1
C16_3 C 0.3463(7) 0.17861(10) 0.3814(4) 0.0320(8) Uani 0.540(2) 1 d . U P B 1
H17A_3 H 0.322910 0.200691 0.351989 0.048 Uiso 0.540(2) 1 calc R U P B 1
H17B_3 H 0.260580 0.163101 0.375007 0.048 Uiso 0.540(2) 1 calc R U P B 1
H17C_3 H 0.428356 0.167067 0.358754 0.048 Uiso 0.540(2) 1 calc R U P B 1
C17_3 C 0.3379(3) 0.23680(7) 0.62850(14) 0.0468(7) Uani 0.540(2) 1 d . U P B 1
H18A_3 H 0.425119 0.221947 0.638877 0.070 Uiso 0.540(2) 1 calc R U P B 1
H18B_3 H 0.258094 0.226705 0.655930 0.070 Uiso 0.540(2) 1 calc R U P B 1
H18C_3 H 0.360159 0.260502 0.649845 0.070 Uiso 0.540(2) 1 calc R U P B 1
C18_3 C 0.1600(3) 0.26333(6) 0.52144(16) 0.0391(6) Uani 0.540(2) 1 d . U P B 1
H19A_3 H 0.126563 0.263975 0.462647 0.059 Uiso 0.540(2) 1 calc R U P B 1
H19B_3 H 0.188324 0.287061 0.540422 0.059 Uiso 0.540(2) 1 calc R U P B 1
H19C_3 H 0.080630 0.254741 0.551424 0.059 Uiso 0.540(2) 1 calc R U P B 1
C19_3 C 0.4278(6) 0.2848(2) 0.4670(4) 0.0255(8) Uani 0.540(2) 1 d . U P B 1
C20_3 C 0.3783(8) 0.3031(2) 0.3938(3) 0.0295(8) Uani 0.540(2) 1 d . U P B 1
C21_3 C 0.4014(7) 0.3388(2) 0.3904(4) 0.0347(9) Uani 0.540(2) 1 d . U P B 1
H21_3 H 0.365733 0.351110 0.341881 0.042 Uiso 0.540(2) 1 calc R U P B 1
C22_3 C 0.4746(4) 0.35743(12) 0.4549(3) 0.0377(7) Uani 0.540(2) 1 d . U P B 1
H22_3 H 0.487676 0.382143 0.451137 0.045 Uiso 0.540(2) 1 calc R U P B 1
C23_3 C 0.5284(3) 0.33935(8) 0.5250(2) 0.0345(6) Uani 0.540(2) 1 d . U P B 1
H24_3 H 0.581079 0.351797 0.568975 0.041 Uiso 0.540(2) 1 calc R U P B 1
C24_3 C 0.5068(3) 0.30307(10) 0.5324(2) 0.0287(6) Uani 0.540(2) 1 d . U P B 1
C25_3 C 0.3115(4) 0.28548(9) 0.3152(2) 0.0348(7) Uani 0.540(2) 1 d . U P B 1
H26_3 H 0.297070 0.259988 0.326986 0.042 Uiso 0.540(2) 1 calc R U P B 1
C26_3 C 0.4166(5) 0.28832(9) 0.2497(2) 0.0448(8) Uani 0.540(2) 1 d . U P B 1
H27A_3 H 0.375098 0.275981 0.200073 0.067 Uiso 0.540(2) 1 calc R U P B 1
H27B_3 H 0.510753 0.277649 0.270123 0.067 Uiso 0.540(2) 1 calc R U P B 1
H27C_3 H 0.431480 0.313149 0.236906 0.067 Uiso 0.540(2) 1 calc R U P B 1
C27_3 C 0.1637(4) 0.30088(8) 0.2794(2) 0.0581(8) Uani 0.540(2) 1 d . U P B 1
H28A_3 H 0.121091 0.286050 0.233999 0.087 Uiso 0.540(2) 1 calc R U P B 1
H28B_3 H 0.178352 0.324727 0.259147 0.087 Uiso 0.540(2) 1 calc R U P B 1
H28C_3 H 0.097170 0.301682 0.322059 0.087 Uiso 0.540(2) 1 calc R U P B 1
C28_3 C 0.5796(4) 0.28570(7) 0.60920(17) 0.0343(6) Uani 0.540(2) 1 d . U P B 1
H29_3 H 0.548754 0.260467 0.608462 0.041 Uiso 0.540(2) 1 calc R U P B 1
C29_3 C 0.5368(4) 0.30257(9) 0.68875(16) 0.0496(7) Uani 0.540(2) 1 d . U P B 1
H30A_3 H 0.579206 0.326199 0.694974 0.074 Uiso 0.540(2) 1 calc R U P B 1
H30B_3 H 0.574160 0.288063 0.735839 0.074 Uiso 0.540(2) 1 calc R U P B 1
H30C_3 H 0.429901 0.304151 0.685909 0.074 Uiso 0.540(2) 1 calc R U P B 1
C30_3 C 0.7450(5) 0.28685(8) 0.60970(18) 0.0399(6) Uani 0.540(2) 1 d . U P B 1
H31A_3 H 0.772928 0.274509 0.561376 0.060 Uiso 0.540(2) 1 calc R U P B 1
H31B_3 H 0.791329 0.275406 0.659460 0.060 Uiso 0.540(2) 1 calc R U P B 1
H31C_3 H 0.777424 0.311388 0.608593 0.060 Uiso 0.540(2) 1 calc R U P B 1
N1_13 N 0.6721(9) 0.2495(2) 0.3847(4) 0.0254(10) Uani 0.460(2) 1 d . U P B 2
H1_13 H 0.622021 0.267936 0.398381 0.030 Uiso 0.460(2) 1 calc R U P B 2
N2_13 N 0.4116(12) 0.2484(3) 0.4870(5) 0.0248(9) Uani 0.460(2) 1 d . U P B 2
B1_13 B 0.6365(14) 0.2173(3) 0.4168(9) 0.0229(10) Uani 0.460(2) 1 d . U P B 2
C1_13 C 0.7846(4) 0.25583(11) 0.3303(2) 0.0356(8) Uani 0.460(2) 1 d . U P B 2
H1A_13 H 0.843674 0.234521 0.326919 0.053 Uiso 0.460(2) 1 calc R U P B 2
H1B_13 H 0.847790 0.275227 0.351899 0.053 Uiso 0.460(2) 1 calc R U P B 2
H1C_13 H 0.738053 0.261977 0.275523 0.053 Uiso 0.460(2) 1 calc R U P B 2
C2_13 C 0.7220(16) 0.1835(3) 0.3982(9) 0.0256(9) Uani 0.460(2) 1 d . U P B 2
C3_13 C 0.8143(19) 0.1675(5) 0.4603(7) 0.0271(10) Uani 0.460(2) 1 d . U P B 2
C4_13 C 0.8865(12) 0.1360(3) 0.4428(4) 0.0309(10) Uani 0.460(2) 1 d . U P B 2
C5_13 C 0.8631(8) 0.12209(15) 0.3640(3) 0.0364(9) Uani 0.460(2) 1 d . U P B 2
H5_13 H 0.911385 0.100830 0.352777 0.044 Uiso 0.460(2) 1 calc R U P B 2
C6_13 C 0.7726(7) 0.13775(12) 0.3011(3) 0.0353(8) Uani 0.460(2) 1 d . U P B 2
C7_13 C 0.7008(12) 0.16876(18) 0.3175(6) 0.0314(10) Uani 0.460(2) 1 d . U P B 2
C8_13 C 0.8403(19) 0.1814(4) 0.5460(10) 0.0320(17) Uani 0.460(2) 1 d . U P B 2
H8A_13 H 0.943308 0.177995 0.567163 0.038 Uiso 0.460(2) 1 calc R U P B 2
H8B_13 H 0.777846 0.168753 0.580890 0.038 Uiso 0.460(2) 1 calc R U P B 2
H8C_13 H 0.816653 0.206530 0.546105 0.038 Uiso 0.460(2) 1 calc R U P B 2
C9_13 C 0.9862(13) 0.1168(4) 0.5069(5) 0.0383(14) Uani 0.460(2) 1 d . U P B 2
H9A_13 H 1.009449 0.093516 0.486050 0.057 Uiso 0.460(2) 1 calc R U P B 2
H9B_13 H 0.937226 0.114025 0.556633 0.057 Uiso 0.460(2) 1 calc R U P B 2
H9C_13 H 1.076854 0.130211 0.519833 0.057 Uiso 0.460(2) 1 calc R U P B 2
C10_13 C 0.7521(6) 0.12128(12) 0.2162(3) 0.0525(10) Uani 0.460(2) 1 d . U P B 2
H10A_13 H 0.780933 0.138205 0.175881 0.079 Uiso 0.460(2) 1 calc R U P B 2
H10B_13 H 0.649026 0.114865 0.202321 0.079 Uiso 0.460(2) 1 calc R U P B 2
H10C_13 H 0.813181 0.100171 0.215614 0.079 Uiso 0.460(2) 1 calc R U P B 2
C11_13 C 0.6050(12) 0.1869(2) 0.2497(7) 0.0351(14) Uani 0.460(2) 1 d . U P B 2
H11A_13 H 0.662816 0.192414 0.204659 0.053 Uiso 0.460(2) 1 calc R U P B 2
H11B_13 H 0.566193 0.208715 0.270712 0.053 Uiso 0.460(2) 1 calc R U P B 2
H11C_13 H 0.523573 0.171393 0.229712 0.053 Uiso 0.460(2) 1 calc R U P B 2
C12_13 C 0.4030(15) 0.1867(5) 0.4692(12) 0.0297(11) Uani 0.460(2) 1 d . U P B 2
C13_13 C 0.2484(7) 0.20090(19) 0.4974(3) 0.0339(9) Uani 0.460(2) 1 d . U P B 2
H14A_13 H 0.166502 0.194163 0.456013 0.041 Uiso 0.460(2) 1 calc R U P B 2
H14B_13 H 0.231390 0.190083 0.550393 0.041 Uiso 0.460(2) 1 calc R U P B 2
C14_13 C 0.2540(4) 0.23782(9) 0.5055(2) 0.0305(7) Uani 0.460(2) 1 d . U P B 2
C15_13 C 0.4669(14) 0.1601(2) 0.5262(6) 0.0559(18) Uani 0.460(2) 1 d . U P B 2
H16A_13 H 0.394055 0.141812 0.532811 0.084 Uiso 0.460(2) 1 calc R U P B 2
H16B_13 H 0.497453 0.171044 0.579405 0.084 Uiso 0.460(2) 1 calc R U P B 2
H16C_13 H 0.552179 0.149595 0.504629 0.084 Uiso 0.460(2) 1 calc R U P B 2
C16_13 C 0.3474(11) 0.16860(18) 0.3870(6) 0.0623(17) Uani 0.460(2) 1 d . U P B
2
H17A_13 H 0.297448 0.185935 0.349543 0.093 Uiso 0.460(2) 1 calc R U P B 2
H17B_13 H 0.278968 0.149741 0.397099 0.093 Uiso 0.460(2) 1 calc R U P B 2
H17C_13 H 0.430733 0.158669 0.362353 0.093 Uiso 0.460(2) 1 calc R U P B 2
C17_13 C 0.2347(3) 0.25636(9) 0.58484(19) 0.0472(8) Uani 0.460(2) 1 d . U P B 2
H18A_13 H 0.230046 0.281811 0.575487 0.071 Uiso 0.460(2) 1 calc R U P B 2
H18B_13 H 0.317863 0.250902 0.625601 0.071 Uiso 0.460(2) 1 calc R U P B 2
H18C_13 H 0.143787 0.248401 0.604988 0.071 Uiso 0.460(2) 1 calc R U P B 2
C18_13 C 0.1193(3) 0.24693(9) 0.4453(2) 0.0442(7) Uani 0.460(2) 1 d . U P B 2
H19A_13 H 0.113100 0.272499 0.438173 0.066 Uiso 0.460(2) 1 calc R U P B 2
H19B_13 H 0.030748 0.238381 0.467154 0.066 Uiso 0.460(2) 1 calc R U P B 2
H19C_13 H 0.128033 0.235740 0.392325 0.066 Uiso 0.460(2) 1 calc R U P B 2
C19_13 C 0.4552(7) 0.2848(2) 0.4801(4) 0.0260(9) Uani 0.460(2) 1 d . U P B 2
C20_13 C 0.3874(10) 0.3043(2) 0.4127(3) 0.0275(8) Uani 0.460(2) 1 d . U P B 2
C21_13 C 0.4269(8) 0.3405(2) 0.4050(4) 0.0347(10) Uani 0.460(2) 1 d . U P B 2
H22_13 H 0.382522 0.353924 0.360061 0.042 Uiso 0.460(2) 1 calc R U P B 2
C22_13 C 0.5271(5) 0.35601(15) 0.4610(4) 0.0385(8) Uani 0.460(2) 1 d . U P B 2
H23_13 H 0.550846 0.380169 0.455838 0.046 Uiso 0.460(2) 1 calc R U P B 2
C23_13 C 0.5936(4) 0.33654(10) 0.5248(2) 0.0377(7) Uani 0.460(2) 1 d . U P B 2
H24_13 H 0.664913 0.347587 0.562764 0.045 Uiso 0.460(2) 1 calc R U P B 2
C24_13 C 0.5610(4) 0.30121(12) 0.5365(3) 0.0303(7) Uani 0.460(2) 1 d . U P B 2
C25_13 C 0.2821(4) 0.28839(10) 0.3442(2) 0.0241(6) Uani 0.460(2) 1 d . U P B 2
H26_13 H 0.256998 0.263995 0.360711 0.029 Uiso 0.460(2) 1 calc R U P B 2
C26_13 C 0.3559(4) 0.28617(10) 0.2646(3) 0.0295(7) Uani 0.460(2) 1 d . U P B 2
H27A_13 H 0.285800 0.277028 0.220304 0.044 Uiso 0.460(2) 1 calc R U P B 2
H27B_13 H 0.440696 0.270415 0.272910 0.044 Uiso 0.460(2) 1 calc R U P B 2
H27C_13 H 0.388303 0.309668 0.249898 0.044 Uiso 0.460(2) 1 calc R U P B 2
C27_13 C 0.1407(3) 0.30906(7) 0.32606(18) 0.0278(5) Uani 0.460(2) 1 d . U P B 2
H28A_13 H 0.161285 0.331524 0.300380 0.042 Uiso 0.460(2) 1 calc R U P B 2
H28B_13 H 0.098282 0.313504 0.377312 0.042 Uiso 0.460(2) 1 calc R U P B 2
H28C_13 H 0.071228 0.295505 0.288787 0.042 Uiso 0.460(2) 1 calc R U P B 2
C28_13 C 0.6491(5) 0.28215(8) 0.60643(19) 0.0285(6) Uani 0.460(2) 1 d . U P B 2
H29_13 H 0.613575 0.257295 0.606889 0.034 Uiso 0.460(2) 1 calc R U P B 2
C29_13 C 0.6321(4) 0.29848(8) 0.69012(18) 0.0411(7) Uani 0.460(2) 1 d . U P B 2
H30A_13 H 0.677024 0.321893 0.693396 0.062 Uiso 0.460(2) 1 calc R U P B 2
H30B_13 H 0.680589 0.283500 0.733545 0.062 Uiso 0.460(2) 1 calc R U P B 2
H30C_13 H 0.527828 0.300509 0.696976 0.062 Uiso 0.460(2) 1 calc R U P B 2
C30_13 C 0.8110(4) 0.28156(9) 0.5914(2) 0.0347(7) Uani 0.460(2) 1 d . U P B 2
H31A_13 H 0.820206 0.271202 0.537522 0.052 Uiso 0.460(2) 1 calc R U P B 2
H31B_13 H 0.866868 0.267463 0.634004 0.052 Uiso 0.460(2) 1 calc R U P B 2
H31C_13 H 0.849279 0.305638 0.593017 0.052 Uiso 0.460(2) 1 calc R U P B 2
C1_4 C 0.50336(18) 0.21838(3) 0.47762(12) 0.0267(4) Uani 0.815(4) 1 d . . P B 1
H1_4 H 0.553113 0.218230 0.534983 0.032 Uiso 0.815(4) 1 calc R U P B 1
C1_14 C 0.4611(8) 0.21986(16) 0.4389(6) 0.0267(4) Uani 0.185(4) 1 d . . P B 2
H1_14 H 0.403661 0.223077 0.383948 0.032 Uiso 0.185(4) 1 calc R U P B 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1_1 B1_1 1.410(9) . ?
N1_1 C1_1 1.455(14) . ?
N1_1 H1D_1 0.95(2) . ?
N2_1 C1_2 1.446(11) . ?
N2_1 C19_1 1.465(11) . ?
N2_1 C14_1 1.467(17) . ?
B1_1 C1_2 1.577(10) . ?
B1_1 C2_1 1.624(8) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 C3_1 1.374(10) . ?
C2_1 C7_1 1.447(8) . ?
C3_1 C4_1 1.413(7) . ?
C3_1 C8_1 1.517(10) . ?
C4_1 C5_1 1.407(5) . ?
C4_1 C9_1 1.508(9) . ?
C5_1 C6_1 1.395(5) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.406(6) . ?
C6_1 C10_1 1.512(5) . ?
C7_1 C11_1 1.496(9) . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C12_1 C15_1 1.480(13) . ?
C12_1 C1_2 1.543(10) . ?
C12_1 C16_1 1.551(9) . ?
C12_1 C13_1 1.661(9) . ?
C13_1 C14_1 1.563(6) . ?
C13_1 H14A_1 0.9900 . ?
C13_1 H14B_1 0.9900 . ?
C14_1 C17_1 1.503(10) . ?
C14_1 C18_1 1.557(7) . ?
C15_1 H16A_1 0.9800 . ?
C15_1 H16B_1 0.9800 . ?
C15_1 H16C_1 0.9800 . ?
C16_1 H17A_1 0.9800 . ?
C16_1 H17B_1 0.9800 . ?
C16_1 H17C_1 0.9800 . ?
C17_1 H18A_1 0.9800 . ?
C17_1 H18B_1 0.9800 . ?
C17_1 H18C_1 0.9800 . ?
C18_1 H19A_1 0.9800 . ?
C18_1 H19B_1 0.9800 . ?
C18_1 H19C_1 0.9800 . ?
C19_1 C24_1 1.440(9) . ?
C19_1 C20_1 1.450(9) . ?
C20_1 C21_1 1.397(9) . ?
C20_1 C25_1 1.540(9) . ?
C21_1 C22_1 1.376(6) . ?
C21_1 H21_1 0.9500 . ?
C22_1 C23_1 1.376(6) . ?
C22_1 H23_1 0.9500 . ?
C23_1 C24_1 1.397(10) . ?
C23_1 H24_1 0.9500 . ?
C24_1 C28_1 1.551(11) . ?
C25_1 C27_1 1.490(15) . ?
C25_1 C26_1 1.560(11) . ?
C25_1 H26_1 1.0000 . ?
C26_1 H27A_1 0.9800 . ?
C26_1 H27B_1 0.9800 . ?
C26_1 H27C_1 0.9800 . ?
C27_1 H28A_1 0.9800 . ?
C27_1 H28B_1 0.9800 . ?
C27_1 H28C_1 0.9800 . ?
C28_1 C29_1 1.547(11) . ?
C28_1 C30_1 1.559(12) . ?
C28_1 H29_1 1.0000 . ?
C29_1 H30A_1 0.9800 . ?
C29_1 H30B_1 0.9800 . ?
C29_1 H30C_1 0.9800 . ?
C30_1 H31A_1 0.9800 . ?
C30_1 H31B_1 0.9800 . ?
C30_1 H31C_1 0.9800 . ?
N1_11 B1_11 1.353(17) . ?
N1_11 C1_11 1.51(3) . ?
N1_11 H1N_11 0.8800 . ?
N2_11 C19_11 1.39(2) . ?
N2_11 C1_12 1.44(2) . ?
N2_11 C14_11 1.59(3) . ?
B1_11 C2_11 1.541(15) . ?
B1_11 C1_12 1.68(2) . ?
C1_11 H1A_11 0.9800 . ?
C1_11 H1B_11 0.9800 . ?
C1_11 H1C_11 0.9800 . ?
C2_11 C7_11 1.349(15) . ?
C2_11 C3_11 1.483(19) . ?
C3_11 C4_11 1.381(13) . ?
C3_11 C8_11 1.504(18) . ?
C4_11 C5_11 1.360(10) . ?
C4_11 C9_11 1.517(17) . ?
C5_11 C6_11 1.365(9) . ?
C5_11 H5_11 0.9500 . ?
C6_11 C7_11 1.393(11) . ?
C6_11 C10_11 1.523(9) . ?
C7_11 C11_11 1.535(15) . ?
C8_11 H8A_11 0.9800 . ?
C8_11 H8B_11 0.9800 . ?
C8_11 H8C_11 0.9800 . ?
C9_11 H9A_11 0.9800 . ?
C9_11 H9B_11 0.9800 . ?
C9_11 H9C_11 0.9800 . ?
C10_11 H10A_11 0.9800 . ?
C10_11 H10B_11 0.9800 . ?
C10_11 H10C_11 0.9800 . ?
C11_11 H11A_11 0.9800 . ?
C11_11 H11B_11 0.9800 . ?
C11_11 H11C_11 0.9800 . ?
C12_11 C13_11 1.298(18) . ?
C12_11 C16_11 1.495(18) . ?
C12_11 C1_12 1.60(2) . ?
C12_11 C15_11 1.62(2) . ?
C13_11 C14_11 1.476(12) . ?
C13_11 H14A_11 0.9900 . ?
C13_11 H14B_11 0.9900 . ?
C14_11 C18_11 1.476(15) . ?
C14_11 C17_11 1.564(17) . ?
C15_11 H16A_11 0.9800 . ?
C15_11 H16B_11 0.9800 . ?
C15_11 H16C_11 0.9800 . ?
C16_11 H17A_11 0.9800 . ?
C16_11 H17B_11 0.9800 . ?
C16_11 H17C_11 0.9800 . ?
C17_11 H18A_11 0.9800 . ?
C17_11 H18B_11 0.9800 . ?
C17_11 H18C_11 0.9800 . ?
C18_11 H19A_11 0.9800 . ?
C18_11 H19B_11 0.9800 . ?
C18_11 H19C_11 0.9800 . ?
C19_11 C20_11 1.366(18) . ?
C19_11 C24_11 1.386(16) . ?
C20_11 C21_11 1.406(17) . ?
C20_11 C25_11 1.489(18) . ?
C21_11 C22_11 1.392(10) . ?
C21_11 H21_11 0.9500 . ?
C22_11 C23_11 1.382(10) . ?
C22_11 H23_11 0.9500 . ?
C23_11 C24_11 1.417(18) . ?
C23_11 H24_11 0.9500 . ?
C24_11 C28_11 1.46(2) . ?
C25_11 C26_11 1.48(2) . ?
C25_11 C27_11 1.63(3) . ?
C25_11 H26_11 1.0000 . ?
C26_11 H27A_11 0.9800 . ?
C26_11 H27B_11 0.9800 . ?
C26_11 H27C_11 0.9800 . ?
C27_11 H28A_11 0.9800 . ?
C27_11 H28B_11 0.9800 . ?
C27_11 H28C_11 0.9800 . ?
C28_11 C30_11 1.49(2) . ?
C28_11 C29_11 1.50(2) . ?
C28_11 H29_11 1.0000 . ?
C29_11 H30A_11 0.9800 . ?
C29_11 H30B_11 0.9800 . ?
C29_11 H30C_11 0.9800 . ?
C30_11 H31A_11 0.9800 . ?
C30_11 H31B_11 0.9800 . ?
C30_11 H31C_11 0.9800 . ?
C1_2 H1_2 1.0000 . ?
C1_12 H1_12 1.0000 . ?
N1_3 B1_3 1.404(11) . ?
N1_3 C1_3 1.450(8) . ?
N1_3 H1_3 0.8800 . ?
N2_3 C19_3 1.438(11) . ?
N2_3 C1_4 1.497(10) . ?
N2_3 C14_3 1.536(10) . ?
B1_3 C1_4 1.556(12) . ?
B1_3 C2_3 1.632(11) . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
C2_3 C7_3 1.406(13) . ?
C2_3 C3_3 1.429(13) . ?
C3_3 C4_3 1.401(14) . ?
C3_3 C8_3 1.521(14) . ?
C4_3 C5_3 1.392(6) . ?
C4_3 C9_3 1.512(9) . ?
C5_3 C6_3 1.389(5) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.412(7) . ?
C6_3 C10_3 1.513(5) . ?
C7_3 C11_3 1.513(9) . ?
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 . ?
C12_3 C13_3 1.468(14) . ?
C12_3 C16_3 1.503(18) . ?
C12_3 C15_3 1.569(16) . ?
C12_3 C1_4 1.615(12) . ?
C13_3 C14_3 1.511(6) . ?
C13_3 H14A_3 0.9900 . ?
C13_3 H14B_3 0.9900 . ?
C14_3 C17_3 1.520(4) . ?
C14_3 C18_3 1.527(4) . ?
C15_3 H16A_3 0.9800 . ?
C15_3 H16B_3 0.9800 . ?
C15_3 H16C_3 0.9800 . ?
C16_3 H17A_3 0.9800 . ?
C16_3 H17B_3 0.9800 . ?
C16_3 H17C_3 0.9800 . ?
C17_3 H18A_3 0.9800 . ?
C17_3 H18B_3 0.9800 . ?
C17_3 H18C_3 0.9800 . ?
C18_3 H19A_3 0.9800 . ?
C18_3 H19B_3 0.9800 . ?
C18_3 H19C_3 0.9800 . ?
C19_3 C24_3 1.411(6) . ?
C19_3 C20_3 1.419(7) . ?
C20_3 C21_3 1.374(9) . ?
C20_3 C25_3 1.522(5) . ?
C21_3 C22_3 1.386(6) . ?
C21_3 H21_3 0.9500 . ?
C22_3 C23_3 1.383(5) . ?
C22_3 H22_3 0.9500 . ?
C23_3 C24_3 1.401(5) . ?
C23_3 H24_3 0.9500 . ?
C24_3 C28_3 1.512(4) . ?
C25_3 C26_3 1.526(5) . ?
C25_3 C27_3 1.535(4) . ?
C25_3 H26_3 1.0000 . ?
C26_3 H27A_3 0.9800 . ?
C26_3 H27B_3 0.9800 . ?
C26_3 H27C_3 0.9800 . ?
C27_3 H28A_3 0.9800 . ?
C27_3 H28B_3 0.9800 . ?
C27_3 H28C_3 0.9800 . ?
C28_3 C30_3 1.519(4) . ?
C28_3 C29_3 1.544(4) . ?
C28_3 H29_3 1.0000 . ?
C29_3 H30A_3 0.9800 . ?
C29_3 H30B_3 0.9800 . ?
C29_3 H30C_3 0.9800 . ?
C30_3 H31A_3 0.9800 . ?
C30_3 H31B_3 0.9800 . ?
C30_3 H31C_3 0.9800 . ?
N1_13 B1_13 1.388(13) . ?
N1_13 C1_13 1.459(9) . ?
N1_13 H1_13 0.8800 . ?
N2_13 C1_14 1.445(14) . ?
N2_13 C19_13 1.448(13) . ?
N2_13 C14_13 1.565(12) . ?
B1_13 C2_13 1.553(13) . ?
B1_13 C1_14 1.693(14) . ?
C1_13 H1A_13 0.9800 . ?
C1_13 H1B_13 0.9800 . ?
C1_13 H1C_13 0.9800 . ?
C2_13 C3_13 1.392(15) . ?
C2_13 C7_13 1.433(15) . ?
C3_13 C4_13 1.413(16) . ?
C3_13 C8_13 1.496(17) . ?
C4_13 C5_13 1.393(8) . ?
C4_13 C9_13 1.506(11) . ?
C5_13 C6_13 1.386(6) . ?
C5_13 H5_13 0.9500 . ?
C6_13 C7_13 1.392(9) . ?
C6_13 C10_13 1.520(6) . ?
C7_13 C11_13 1.507(11) . ?
C8_13 H8A_13 0.9800 . ?
C8_13 H8B_13 0.9800 . ?
C8_13 H8C_13 0.9800 . ?
C9_13 H9A_13 0.9800 . ?
C9_13 H9B_13 0.9800 . ?
C9_13 H9C_13 0.9800 . ?
C10_13 H10A_13 0.9800 . ?
C10_13 H10B_13 0.9800 . ?
C10_13 H10C_13 0.9800 . ?
C11_13 H11A_13 0.9800 . ?
C11_13 H11B_13 0.9800 . ?
C11_13 H11C_13 0.9800 . ?
C12_13 C15_13 1.46(2) . ?
C12_13 C1_14 1.476(19) . ?
C12_13 C16_13 1.55(2) . ?
C12_13 C13_13 1.634(16) . ?
C13_13 C14_13 1.410(8) . ?
C13_13 H14A_13 0.9900 . ?
C13_13 H14B_13 0.9900 . ?
C14_13 C17_13 1.509(5) . ?
C14_13 C18_13 1.534(5) . ?
C15_13 H16A_13 0.9800 . ?
C15_13 H16B_13 0.9800 . ?
C15_13 H16C_13 0.9800 . ?
C16_13 H17A_13 0.9800 . ?
C16_13 H17B_13 0.9800 . ?
C16_13 H17C_13 0.9800 . ?
C17_13 H18A_13 0.9800 . ?
C17_13 H18B_13 0.9800 . ?
C17_13 H18C_13 0.9800 . ?
C18_13 H19A_13 0.9800 . ?
C18_13 H19B_13 0.9800 . ?
C18_13 H19C_13 0.9800 . ?
C19_13 C24_13 1.411(7) . ?
C19_13 C20_13 1.418(8) . ?
C20_13 C21_13 1.432(11) . ?
C20_13 C25_13 1.526(6) . ?
C21_13 C22_13 1.360(7) . ?
C21_13 H22_13 0.9500 . ?
C22_13 C23_13 1.370(6) . ?
C22_13 H23_13 0.9500 . ?
C23_13 C24_13 1.394(6) . ?
C23_13 H24_13 0.9500 . ?
C24_13 C28_13 1.514(5) . ?
C25_13 C27_13 1.519(4) . ?
C25_13 C26_13 1.540(4) . ?
C25_13 H26_13 1.0000 . ?
C26_13 H27A_13 0.9800 . ?
C26_13 H27B_13 0.9800 . ?
C26_13 H27C_13 0.9800 . ?
C27_13 H28A_13 0.9800 . ?
C27_13 H28B_13 0.9800 . ?
C27_13 H28C_13 0.9800 . ?
C28_13 C29_13 1.531(4) . ?
C28_13 C30_13 1.535(5) . ?
C28_13 H29_13 1.0000 . ?
C29_13 H30A_13 0.9800 . ?
C29_13 H30B_13 0.9800 . ?
C29_13 H30C_13 0.9800 . ?
C30_13 H31A_13 0.9800 . ?
C30_13 H31B_13 0.9800 . ?
C30_13 H31C_13 0.9800 . ?
C1_4 H1_4 1.0000 . ?
C1_14 H1_14 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1_1 N1_1 C1_1 122.7(8) . . ?
B1_1 N1_1 H1D_1 119.9(14) . . ?
C1_1 N1_1 H1D_1 117.4(14) . . ?
C1_2 N2_1 C19_1 123.1(9) . . ?
C1_2 N2_1 C14_1 115.3(7) . . ?
C19_1 N2_1 C14_1 113.1(9) . . ?
N1_1 B1_1 C1_2 123.3(5) . . ?
N1_1 B1_1 C2_1 115.3(7) . . ?
C1_2 B1_1 C2_1 120.6(6) . . ?
N1_1 C1_1 H1A_1 109.5 . . ?
N1_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
N1_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C3_1 C2_1 C7_1 118.5(6) . . ?
C3_1 C2_1 B1_1 121.7(5) . . ?
C7_1 C2_1 B1_1 119.7(6) . . ?
C2_1 C3_1 C4_1 121.8(6) . . ?
C2_1 C3_1 C8_1 121.6(6) . . ?
C4_1 C3_1 C8_1 116.6(7) . . ?
C5_1 C4_1 C3_1 118.6(5) . . ?
C5_1 C4_1 C9_1 118.9(4) . . ?
C3_1 C4_1 C9_1 122.5(5) . . ?
C6_1 C5_1 C4_1 121.9(4) . . ?
C6_1 C5_1 H5_1 119.1 . . ?
C4_1 C5_1 H5_1 119.1 . . ?
C5_1 C6_1 C7_1 118.5(3) . . ?
C5_1 C6_1 C10_1 120.3(3) . . ?
C7_1 C6_1 C10_1 121.2(3) . . ?
C6_1 C7_1 C2_1 120.7(5) . . ?
C6_1 C7_1 C11_1 117.9(5) . . ?
C2_1 C7_1 C11_1 121.4(5) . . ?
C3_1 C8_1 H8A_1 109.5 . . ?
C3_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C3_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C4_1 C9_1 H9A_1 109.5 . . ?
C4_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C4_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C6_1 C10_1 H10A_1 109.5 . . ?
C6_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C6_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C7_1 C11_1 H11A_1 109.5 . . ?
C7_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
C7_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
C15_1 C12_1 C1_2 113.9(7) . . ?
C15_1 C12_1 C16_1 109.0(7) . . ?
C1_2 C12_1 C16_1 112.9(6) . . ?
C15_1 C12_1 C13_1 108.3(6) . . ?
C1_2 C12_1 C13_1 95.3(5) . . ?
C16_1 C12_1 C13_1 117.0(6) . . ?
C14_1 C13_1 C12_1 106.1(6) . . ?
C14_1 C13_1 H14A_1 110.5 . . ?
C12_1 C13_1 H14A_1 110.5 . . ?
C14_1 C13_1 H14B_1 110.5 . . ?
C12_1 C13_1 H14B_1 110.5 . . ?
H14A_1 C13_1 H14B_1 108.7 . . ?
N2_1 C14_1 C17_1 111.4(9) . . ?
N2_1 C14_1 C18_1 117.7(7) . . ?
C17_1 C14_1 C18_1 106.0(6) . . ?
N2_1 C14_1 C13_1 99.2(6) . . ?
C17_1 C14_1 C13_1 114.3(4) . . ?
C18_1 C14_1 C13_1 108.5(5) . . ?
C12_1 C15_1 H16A_1 109.5 . . ?
C12_1 C15_1 H16B_1 109.5 . . ?
H16A_1 C15_1 H16B_1 109.5 . . ?
C12_1 C15_1 H16C_1 109.5 . . ?
H16A_1 C15_1 H16C_1 109.5 . . ?
H16B_1 C15_1 H16C_1 109.5 . . ?
C12_1 C16_1 H17A_1 109.5 . . ?
C12_1 C16_1 H17B_1 109.5 . . ?
H17A_1 C16_1 H17B_1 109.5 . . ?
C12_1 C16_1 H17C_1 109.5 . . ?
H17A_1 C16_1 H17C_1 109.5 . . ?
H17B_1 C16_1 H17C_1 109.5 . . ?
C14_1 C17_1 H18A_1 109.5 . . ?
C14_1 C17_1 H18B_1 109.5 . . ?
H18A_1 C17_1 H18B_1 109.5 . . ?
C14_1 C17_1 H18C_1 109.5 . . ?
H18A_1 C17_1 H18C_1 109.5 . . ?
H18B_1 C17_1 H18C_1 109.5 . . ?
C14_1 C18_1 H19A_1 109.5 . . ?
C14_1 C18_1 H19B_1 109.5 . . ?
H19A_1 C18_1 H19B_1 109.5 . . ?
C14_1 C18_1 H19C_1 109.5 . . ?
H19A_1 C18_1 H19C_1 109.5 . . ?
H19B_1 C18_1 H19C_1 109.5 . . ?
C24_1 C19_1 C20_1 115.5(7) . . ?
C24_1 C19_1 N2_1 117.7(9) . . ?
C20_1 C19_1 N2_1 126.8(7) . . ?
C21_1 C20_1 C19_1 119.5(7) . . ?
C21_1 C20_1 C25_1 119.1(5) . . ?
C19_1 C20_1 C25_1 121.1(7) . . ?
C22_1 C21_1 C20_1 122.8(4) . . ?
C22_1 C21_1 H21_1 118.6 . . ?
C20_1 C21_1 H21_1 118.6 . . ?
C21_1 C22_1 C23_1 119.5(4) . . ?
C21_1 C22_1 H23_1 120.3 . . ?
C23_1 C22_1 H23_1 120.3 . . ?
C22_1 C23_1 C24_1 120.3(5) . . ?
C22_1 C23_1 H24_1 119.8 . . ?
C24_1 C23_1 H24_1 119.8 . . ?
C23_1 C24_1 C19_1 122.2(6) . . ?
C23_1 C24_1 C28_1 115.2(7) . . ?
C19_1 C24_1 C28_1 122.1(8) . . ?
C27_1 C25_1 C20_1 112.0(8) . . ?
C27_1 C25_1 C26_1 110.5(7) . . ?
C20_1 C25_1 C26_1 107.9(8) . . ?
C27_1 C25_1 H26_1 108.8 . . ?
C20_1 C25_1 H26_1 108.8 . . ?
C26_1 C25_1 H26_1 108.8 . . ?
C25_1 C26_1 H27A_1 109.5 . . ?
C25_1 C26_1 H27B_1 109.5 . . ?
H27A_1 C26_1 H27B_1 109.5 . . ?
C25_1 C26_1 H27C_1 109.5 . . ?
H27A_1 C26_1 H27C_1 109.5 . . ?
H27B_1 C26_1 H27C_1 109.5 . . ?
C25_1 C27_1 H28A_1 109.5 . . ?
C25_1 C27_1 H28B_1 109.5 . . ?
H28A_1 C27_1 H28B_1 109.5 . . ?
C25_1 C27_1 H28C_1 109.5 . . ?
H28A_1 C27_1 H28C_1 109.5 . . ?
H28B_1 C27_1 H28C_1 109.5 . . ?
C29_1 C28_1 C24_1 107.2(9) . . ?
C29_1 C28_1 C30_1 109.3(8) . . ?
C24_1 C28_1 C30_1 114.6(8) . . ?
C29_1 C28_1 H29_1 108.6 . . ?
C24_1 C28_1 H29_1 108.6 . . ?
C30_1 C28_1 H29_1 108.6 . . ?
C28_1 C29_1 H30A_1 109.5 . . ?
C28_1 C29_1 H30B_1 109.5 . . ?
H30A_1 C29_1 H30B_1 109.5 . . ?
C28_1 C29_1 H30C_1 109.5 . . ?
H30A_1 C29_1 H30C_1 109.5 . . ?
H30B_1 C29_1 H30C_1 109.5 . . ?
C28_1 C30_1 H31A_1 109.5 . . ?
C28_1 C30_1 H31B_1 109.5 . . ?
H31A_1 C30_1 H31B_1 109.5 . . ?
C28_1 C30_1 H31C_1 109.5 . . ?
H31A_1 C30_1 H31C_1 109.5 . . ?
H31B_1 C30_1 H31C_1 109.5 . . ?
B1_11 N1_11 C1_11 134.3(15) . . ?
B1_11 N1_11 H1N_11 112.9 . . ?
C1_11 N1_11 H1N_11 112.9 . . ?
C19_11 N2_11 C1_12 127.4(19) . . ?
C19_11 N2_11 C14_11 126.7(17) . . ?
C1_12 N2_11 C14_11 104.1(12) . . ?
N1_11 B1_11 C2_11 120.5(14) . . ?
N1_11 B1_11 C1_12 108.3(11) . . ?
C2_11 B1_11 C1_12 126.5(12) . . ?
N1_11 C1_11 H1A_11 109.5 . . ?
N1_11 C1_11 H1B_11 109.5 . . ?
H1A_11 C1_11 H1B_11 109.5 . . ?
N1_11 C1_11 H1C_11 109.5 . . ?
H1A_11 C1_11 H1C_11 109.5 . . ?
H1B_11 C1_11 H1C_11 109.5 . . ?
C7_11 C2_11 C3_11 120.3(10) . . ?
C7_11 C2_11 B1_11 121.5(12) . . ?
C3_11 C2_11 B1_11 118.2(10) . . ?
C4_11 C3_11 C2_11 117.4(11) . . ?
C4_11 C3_11 C8_11 123.4(13) . . ?
C2_11 C3_11 C8_11 119.2(11) . . ?
C5_11 C4_11 C3_11 119.6(10) . . ?
C5_11 C4_11 C9_11 121.4(8) . . ?
C3_11 C4_11 C9_11 118.9(9) . . ?
C4_11 C5_11 C6_11 123.2(7) . . ?
C4_11 C5_11 H5_11 118.4 . . ?
C6_11 C5_11 H5_11 118.4 . . ?
C5_11 C6_11 C7_11 119.7(6) . . ?
C5_11 C6_11 C10_11 119.4(6) . . ?
C7_11 C6_11 C10_11 120.9(6) . . ?
C2_11 C7_11 C6_11 119.8(9) . . ?
C2_11 C7_11 C11_11 121.6(10) . . ?
C6_11 C7_11 C11_11 118.5(9) . . ?
C3_11 C8_11 H8A_11 109.5 . . ?
C3_11 C8_11 H8B_11 109.5 . . ?
H8A_11 C8_11 H8B_11 109.5 . . ?
C3_11 C8_11 H8C_11 109.5 . . ?
H8A_11 C8_11 H8C_11 109.5 . . ?
H8B_11 C8_11 H8C_11 109.5 . . ?
C4_11 C9_11 H9A_11 109.5 . . ?
C4_11 C9_11 H9B_11 109.5 . . ?
H9A_11 C9_11 H9B_11 109.5 . . ?
C4_11 C9_11 H9C_11 109.5 . . ?
H9A_11 C9_11 H9C_11 109.5 . . ?
H9B_11 C9_11 H9C_11 109.5 . . ?
C6_11 C10_11 H10A_11 109.5 . . ?
C6_11 C10_11 H10B_11 109.5 . . ?
H10A_11 C10_11 H10B_11 109.5 . . ?
C6_11 C10_11 H10C_11 109.5 . . ?
H10A_11 C10_11 H10C_11 109.5 . . ?
H10B_11 C10_11 H10C_11 109.5 . . ?
C7_11 C11_11 H11A_11 109.5 . . ?
C7_11 C11_11 H11B_11 109.5 . . ?
H11A_11 C11_11 H11B_11 109.5 . . ?
C7_11 C11_11 H11C_11 109.5 . . ?
H11A_11 C11_11 H11C_11 109.5 . . ?
H11B_11 C11_11 H11C_11 109.5 . . ?
C13_11 C12_11 C16_11 99.4(13) . . ?
C13_11 C12_11 C1_12 111.6(14) . . ?
C16_11 C12_11 C1_12 87.3(13) . . ?
C13_11 C12_11 C15_11 114.9(13) . . ?
C16_11 C12_11 C15_11 108.1(14) . . ?
C1_12 C12_11 C15_11 127.2(14) . . ?
C12_11 C13_11 C14_11 109.8(12) . . ?
C12_11 C13_11 H14A_11 109.7 . . ?
C14_11 C13_11 H14A_11 109.7 . . ?
C12_11 C13_11 H14B_11 109.7 . . ?
C14_11 C13_11 H14B_11 109.7 . . ?
H14A_11 C13_11 H14B_11 108.2 . . ?
C18_11 C14_11 C13_11 116.1(11) . . ?
C18_11 C14_11 C17_11 106.6(11) . . ?
C13_11 C14_11 C17_11 107.5(8) . . ?
C18_11 C14_11 N2_11 107.9(12) . . ?
C13_11 C14_11 N2_11 107.4(11) . . ?
C17_11 C14_11 N2_11 111.4(14) . . ?
C12_11 C15_11 H16A_11 109.5 . . ?
C12_11 C15_11 H16B_11 109.5 . . ?
H16A_11 C15_11 H16B_11 109.5 . . ?
C12_11 C15_11 H16C_11 109.5 . . ?
H16A_11 C15_11 H16C_11 109.5 . . ?
H16B_11 C15_11 H16C_11 109.5 . . ?
C12_11 C16_11 H17A_11 109.5 . . ?
C12_11 C16_11 H17B_11 109.5 . . ?
H17A_11 C16_11 H17B_11 109.5 . . ?
C12_11 C16_11 H17C_11 109.5 . . ?
H17A_11 C16_11 H17C_11 109.5 . . ?
H17B_11 C16_11 H17C_11 109.5 . . ?
C14_11 C17_11 H18A_11 109.5 . . ?
C14_11 C17_11 H18B_11 109.5 . . ?
H18A_11 C17_11 H18B_11 109.5 . . ?
C14_11 C17_11 H18C_11 109.5 . . ?
H18A_11 C17_11 H18C_11 109.5 . . ?
H18B_11 C17_11 H18C_11 109.5 . . ?
C14_11 C18_11 H19A_11 109.5 . . ?
C14_11 C18_11 H19B_11 109.5 . . ?
H19A_11 C18_11 H19B_11 109.5 . . ?
C14_11 C18_11 H19C_11 109.5 . . ?
H19A_11 C18_11 H19C_11 109.5 . . ?
H19B_11 C18_11 H19C_11 109.5 . . ?
C20_11 C19_11 C24_11 126.2(15) . . ?
C20_11 C19_11 N2_11 113.6(14) . . ?
C24_11 C19_11 N2_11 120.1(17) . . ?
C19_11 C20_11 C21_11 118.6(12) . . ?
C19_11 C20_11 C25_11 129.1(14) . . ?
C21_11 C20_11 C25_11 112.3(11) . . ?
C22_11 C21_11 C20_11 118.7(8) . . ?
C22_11 C21_11 H21_11 120.7 . . ?
C20_11 C21_11 H21_11 120.7 . . ?
C23_11 C22_11 C21_11 118.9(7) . . ?
C23_11 C22_11 H23_11 120.6 . . ?
C21_11 C22_11 H23_11 120.6 . . ?
C22_11 C23_11 C24_11 125.0(9) . . ?
C22_11 C23_11 H24_11 117.5 . . ?
C24_11 C23_11 H24_11 117.5 . . ?
C19_11 C24_11 C23_11 111.4(11) . . ?
C19_11 C24_11 C28_11 127.1(15) . . ?
C23_11 C24_11 C28_11 121.5(13) . . ?
C26_11 C25_11 C20_11 115.7(15) . . ?
C26_11 C25_11 C27_11 106.7(12) . . ?
C20_11 C25_11 C27_11 114.1(14) . . ?
C26_11 C25_11 H26_11 106.6 . . ?
C20_11 C25_11 H26_11 106.6 . . ?
C27_11 C25_11 H26_11 106.6 . . ?
C25_11 C26_11 H27A_11 109.5 . . ?
C25_11 C26_11 H27B_11 109.5 . . ?
H27A_11 C26_11 H27B_11 109.5 . . ?
C25_11 C26_11 H27C_11 109.5 . . ?
H27A_11 C26_11 H27C_11 109.5 . . ?
H27B_11 C26_11 H27C_11 109.5 . . ?
C25_11 C27_11 H28A_11 109.5 . . ?
C25_11 C27_11 H28B_11 109.5 . . ?
H28A_11 C27_11 H28B_11 109.5 . . ?
C25_11 C27_11 H28C_11 109.5 . . ?
H28A_11 C27_11 H28C_11 109.5 . . ?
H28B_11 C27_11 H28C_11 109.5 . . ?
C24_11 C28_11 C30_11 109.3(15) . . ?
C24_11 C28_11 C29_11 116.4(17) . . ?
C30_11 C28_11 C29_11 109.6(15) . . ?
C24_11 C28_11 H29_11 107.1 . . ?
C30_11 C28_11 H29_11 107.1 . . ?
C29_11 C28_11 H29_11 107.1 . . ?
C28_11 C29_11 H30A_11 109.5 . . ?
C28_11 C29_11 H30B_11 109.5 . . ?
H30A_11 C29_11 H30B_11 109.5 . . ?
C28_11 C29_11 H30C_11 109.5 . . ?
H30A_11 C29_11 H30C_11 109.5 . . ?
H30B_11 C29_11 H30C_11 109.5 . . ?
C28_11 C30_11 H31A_11 109.5 . . ?
C28_11 C30_11 H31B_11 109.5 . . ?
H31A_11 C30_11 H31B_11 109.5 . . ?
C28_11 C30_11 H31C_11 109.5 . . ?
H31A_11 C30_11 H31C_11 109.5 . . ?
H31B_11 C30_11 H31C_11 109.5 . . ?
N2_1 C1_2 C12_1 101.3(5) . . ?
N2_1 C1_2 B1_1 117.3(6) . . ?
C12_1 C1_2 B1_1 118.3(4) . . ?
N2_1 C1_2 H1_2 106.3 . . ?
C12_1 C1_2 H1_2 106.3 . . ?
B1_1 C1_2 H1_2 106.3 . . ?
N2_11 C1_12 C12_11 104.6(12) . . ?
N2_11 C1_12 B1_11 127.4(13) . . ?
C12_11 C1_12 B1_11 119.3(11) . . ?
N2_11 C1_12 H1_12 99.8 . . ?
C12_11 C1_12 H1_12 99.8 . . ?
B1_11 C1_12 H1_12 99.8 . . ?
B1_3 N1_3 C1_3 129.7(7) . . ?
B1_3 N1_3 H1_3 115.1 . . ?
C1_3 N1_3 H1_3 115.1 . . ?
C19_3 N2_3 C1_4 126.3(6) . . ?
C19_3 N2_3 C14_3 114.5(7) . . ?
C1_4 N2_3 C14_3 104.4(6) . . ?
N1_3 B1_3 C1_4 123.0(6) . . ?
N1_3 B1_3 C2_3 115.0(8) . . ?
C1_4 B1_3 C2_3 120.7(7) . . ?
N1_3 C1_3 H1A_3 109.5 . . ?
N1_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
N1_3 C1_3 H1C_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
C7_3 C2_3 C3_3 117.4(9) . . ?
C7_3 C2_3 B1_3 120.2(7) . . ?
C3_3 C2_3 B1_3 122.2(10) . . ?
C4_3 C3_3 C2_3 121.7(8) . . ?
C4_3 C3_3 C8_3 119.9(10) . . ?
C2_3 C3_3 C8_3 118.5(12) . . ?
C5_3 C4_3 C3_3 118.4(5) . . ?
C5_3 C4_3 C9_3 120.6(6) . . ?
C3_3 C4_3 C9_3 121.0(6) . . ?
C6_3 C5_3 C4_3 122.2(4) . . ?
C6_3 C5_3 H5_3 118.9 . . ?
C4_3 C5_3 H5_3 118.9 . . ?
C5_3 C6_3 C7_3 118.9(4) . . ?
C5_3 C6_3 C10_3 118.9(4) . . ?
C7_3 C6_3 C10_3 122.3(4) . . ?
C2_3 C7_3 C6_3 121.4(6) . . ?
C2_3 C7_3 C11_3 120.3(6) . . ?
C6_3 C7_3 C11_3 118.3(6) . . ?
C3_3 C8_3 H8A_3 109.5 . . ?
C3_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C3_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C4_3 C9_3 H9A_3 109.5 . . ?
C4_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C4_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 . . ?
C7_3 C11_3 H11A_3 109.5 . . ?
C7_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11B_3 109.5 . . ?
C7_3 C11_3 H11C_3 109.5 . . ?
H11A_3 C11_3 H11C_3 109.5 . . ?
H11B_3 C11_3 H11C_3 109.5 . . ?
C13_3 C12_3 C16_3 118.3(10) . . ?
C13_3 C12_3 C15_3 110.9(10) . . ?
C16_3 C12_3 C15_3 108.7(9) . . ?
C13_3 C12_3 C1_4 101.2(9) . . ?
C16_3 C12_3 C1_4 107.9(9) . . ?
C15_3 C12_3 C1_4 109.4(8) . . ?
C12_3 C13_3 C14_3 112.8(7) . . ?
C12_3 C13_3 H14A_3 109.0 . . ?
C14_3 C13_3 H14A_3 109.0 . . ?
C12_3 C13_3 H14B_3 109.0 . . ?
C14_3 C13_3 H14B_3 109.0 . . ?
H14A_3 C13_3 H14B_3 107.8 . . ?
C13_3 C14_3 C17_3 99.1(2) . . ?
C13_3 C14_3 C18_3 120.2(3) . . ?
C17_3 C14_3 C18_3 108.8(2) . . ?
C13_3 C14_3 N2_3 98.4(5) . . ?
C17_3 C14_3 N2_3 124.5(4) . . ?
C18_3 C14_3 N2_3 106.7(4) . . ?
C12_3 C15_3 H16A_3 109.5 . . ?
C12_3 C15_3 H16B_3 109.5 . . ?
H16A_3 C15_3 H16B_3 109.5 . . ?
C12_3 C15_3 H16C_3 109.5 . . ?
H16A_3 C15_3 H16C_3 109.5 . . ?
H16B_3 C15_3 H16C_3 109.5 . . ?
C12_3 C16_3 H17A_3 109.5 . . ?
C12_3 C16_3 H17B_3 109.5 . . ?
H17A_3 C16_3 H17B_3 109.5 . . ?
C12_3 C16_3 H17C_3 109.5 . . ?
H17A_3 C16_3 H17C_3 109.5 . . ?
H17B_3 C16_3 H17C_3 109.5 . . ?
C14_3 C17_3 H18A_3 109.5 . . ?
C14_3 C17_3 H18B_3 109.5 . . ?
H18A_3 C17_3 H18B_3 109.5 . . ?
C14_3 C17_3 H18C_3 109.5 . . ?
H18A_3 C17_3 H18C_3 109.5 . . ?
H18B_3 C17_3 H18C_3 109.5 . . ?
C14_3 C18_3 H19A_3 109.5 . . ?
C14_3 C18_3 H19B_3 109.5 . . ?
H19A_3 C18_3 H19B_3 109.5 . . ?
C14_3 C18_3 H19C_3 109.5 . . ?
H19A_3 C18_3 H19C_3 109.5 . . ?
H19B_3 C18_3 H19C_3 109.5 . . ?
C24_3 C19_3 C20_3 119.4(5) . . ?
C24_3 C19_3 N2_3 121.8(5) . . ?
C20_3 C19_3 N2_3 118.8(4) . . ?
C21_3 C20_3 C19_3 118.9(4) . . ?
C21_3 C20_3 C25_3 116.7(4) . . ?
C19_3 C20_3 C25_3 124.2(5) . . ?
C20_3 C21_3 C22_3 122.5(5) . . ?
C20_3 C21_3 H21_3 118.7 . . ?
C22_3 C21_3 H21_3 118.7 . . ?
C23_3 C22_3 C21_3 118.7(4) . . ?
C23_3 C22_3 H22_3 120.7 . . ?
C21_3 C22_3 H22_3 120.7 . . ?
C22_3 C23_3 C24_3 121.4(3) . . ?
C22_3 C23_3 H24_3 119.3 . . ?
C24_3 C23_3 H24_3 119.3 . . ?
C23_3 C24_3 C19_3 119.0(4) . . ?
C23_3 C24_3 C28_3 116.6(3) . . ?
C19_3 C24_3 C28_3 124.2(4) . . ?
C20_3 C25_3 C26_3 109.8(4) . . ?
C20_3 C25_3 C27_3 114.4(4) . . ?
C26_3 C25_3 C27_3 107.8(3) . . ?
C20_3 C25_3 H26_3 108.2 . . ?
C26_3 C25_3 H26_3 108.2 . . ?
C27_3 C25_3 H26_3 108.2 . . ?
C25_3 C26_3 H27A_3 109.5 . . ?
C25_3 C26_3 H27B_3 109.5 . . ?
H27A_3 C26_3 H27B_3 109.5 . . ?
C25_3 C26_3 H27C_3 109.5 . . ?
H27A_3 C26_3 H27C_3 109.5 . . ?
H27B_3 C26_3 H27C_3 109.5 . . ?
C25_3 C27_3 H28A_3 109.5 . . ?
C25_3 C27_3 H28B_3 109.5 . . ?
H28A_3 C27_3 H28B_3 109.5 . . ?
C25_3 C27_3 H28C_3 109.5 . . ?
H28A_3 C27_3 H28C_3 109.5 . . ?
H28B_3 C27_3 H28C_3 109.5 . . ?
C24_3 C28_3 C30_3 110.0(2) . . ?
C24_3 C28_3 C29_3 113.1(3) . . ?
C30_3 C28_3 C29_3 109.4(3) . . ?
C24_3 C28_3 H29_3 108.1 . . ?
C30_3 C28_3 H29_3 108.1 . . ?
C29_3 C28_3 H29_3 108.1 . . ?
C28_3 C29_3 H30A_3 109.5 . . ?
C28_3 C29_3 H30B_3 109.5 . . ?
H30A_3 C29_3 H30B_3 109.5 . . ?
C28_3 C29_3 H30C_3 109.5 . . ?
H30A_3 C29_3 H30C_3 109.5 . . ?
H30B_3 C29_3 H30C_3 109.5 . . ?
C28_3 C30_3 H31A_3 109.5 . . ?
C28_3 C30_3 H31B_3 109.5 . . ?
H31A_3 C30_3 H31B_3 109.5 . . ?
C28_3 C30_3 H31C_3 109.5 . . ?
H31A_3 C30_3 H31C_3 109.5 . . ?
H31B_3 C30_3 H31C_3 109.5 . . ?
B1_13 N1_13 C1_13 126.2(7) . . ?
B1_13 N1_13 H1_13 116.9 . . ?
C1_13 N1_13 H1_13 116.9 . . ?
C1_14 N2_13 C19_13 124.7(8) . . ?
C1_14 N2_13 C14_13 105.5(8) . . ?
C19_13 N2_13 C14_13 122.0(8) . . ?
N1_13 B1_13 C2_13 120.7(10) . . ?
N1_13 B1_13 C1_14 107.5(8) . . ?
C2_13 B1_13 C1_14 127.1(9) . . ?
N1_13 C1_13 H1A_13 109.5 . . ?
N1_13 C1_13 H1B_13 109.5 . . ?
H1A_13 C1_13 H1B_13 109.5 . . ?
N1_13 C1_13 H1C_13 109.5 . . ?
H1A_13 C1_13 H1C_13 109.5 . . ?
H1B_13 C1_13 H1C_13 109.5 . . ?
C3_13 C2_13 C7_13 121.0(10) . . ?
C3_13 C2_13 B1_13 119.9(12) . . ?
C7_13 C2_13 B1_13 119.1(9) . . ?
C2_13 C3_13 C4_13 118.9(10) . . ?
C2_13 C3_13 C8_13 123.7(14) . . ?
C4_13 C3_13 C8_13 117.4(11) . . ?
C5_13 C4_13 C3_13 118.9(7) . . ?
C5_13 C4_13 C9_13 118.9(7) . . ?
C3_13 C4_13 C9_13 122.2(7) . . ?
C6_13 C5_13 C4_13 123.2(5) . . ?
C6_13 C5_13 H5_13 118.4 . . ?
C4_13 C5_13 H5_13 118.4 . . ?
C5_13 C6_13 C7_13 118.6(5) . . ?
C5_13 C6_13 C10_13 120.6(4) . . ?
C7_13 C6_13 C10_13 120.9(5) . . ?
C6_13 C7_13 C2_13 119.5(7) . . ?
C6_13 C7_13 C11_13 119.7(7) . . ?
C2_13 C7_13 C11_13 120.8(7) . . ?
C3_13 C8_13 H8A_13 109.5 . . ?
C3_13 C8_13 H8B_13 109.5 . . ?
H8A_13 C8_13 H8B_13 109.5 . . ?
C3_13 C8_13 H8C_13 109.5 . . ?
H8A_13 C8_13 H8C_13 109.5 . . ?
H8B_13 C8_13 H8C_13 109.5 . . ?
C4_13 C9_13 H9A_13 109.5 . . ?
C4_13 C9_13 H9B_13 109.5 . . ?
H9A_13 C9_13 H9B_13 109.5 . . ?
C4_13 C9_13 H9C_13 109.5 . . ?
H9A_13 C9_13 H9C_13 109.5 . . ?
H9B_13 C9_13 H9C_13 109.5 . . ?
C6_13 C10_13 H10A_13 109.5 . . ?
C6_13 C10_13 H10B_13 109.5 . . ?
H10A_13 C10_13 H10B_13 109.5 . . ?
C6_13 C10_13 H10C_13 109.5 . . ?
H10A_13 C10_13 H10C_13 109.5 . . ?
H10B_13 C10_13 H10C_13 109.5 . . ?
C7_13 C11_13 H11A_13 109.5 . . ?
C7_13 C11_13 H11B_13 109.5 . . ?
H11A_13 C11_13 H11B_13 109.5 . . ?
C7_13 C11_13 H11C_13 109.5 . . ?
H11A_13 C11_13 H11C_13 109.5 . . ?
H11B_13 C11_13 H11C_13 109.5 . . ?
C15_13 C12_13 C1_14 132.4(12) . . ?
C15_13 C12_13 C16_13 108.7(11) . . ?
C1_14 C12_13 C16_13 100.5(12) . . ?
C15_13 C12_13 C13_13 110.4(12) . . ?
C1_14 C12_13 C13_13 99.9(10) . . ?
C16_13 C12_13 C13_13 100.4(10) . . ?
C14_13 C13_13 C12_13 109.3(8) . . ?
C14_13 C13_13 H14A_13 109.8 . . ?
C12_13 C13_13 H14A_13 109.8 . . ?
C14_13 C13_13 H14B_13 109.8 . . ?
C12_13 C13_13 H14B_13 109.8 . . ?
H14A_13 C13_13 H14B_13 108.3 . . ?
C13_13 C14_13 C17_13 122.6(3) . . ?
C13_13 C14_13 C18_13 98.4(3) . . ?
C17_13 C14_13 C18_13 106.6(3) . . ?
C13_13 C14_13 N2_13 105.2(6) . . ?
C17_13 C14_13 N2_13 104.3(4) . . ?
C18_13 C14_13 N2_13 121.0(4) . . ?
C12_13 C15_13 H16A_13 109.5 . . ?
C12_13 C15_13 H16B_13 109.5 . . ?
H16A_13 C15_13 H16B_13 109.5 . . ?
C12_13 C15_13 H16C_13 109.5 . . ?
H16A_13 C15_13 H16C_13 109.5 . . ?
H16B_13 C15_13 H16C_13 109.5 . . ?
C12_13 C16_13 H17A_13 109.5 . . ?
C12_13 C16_13 H17B_13 109.5 . . ?
H17A_13 C16_13 H17B_13 109.5 . . ?
C12_13 C16_13 H17C_13 109.5 . . ?
H17A_13 C16_13 H17C_13 109.5 . . ?
H17B_13 C16_13 H17C_13 109.5 . . ?
C14_13 C17_13 H18A_13 109.5 . . ?
C14_13 C17_13 H18B_13 109.5 . . ?
H18A_13 C17_13 H18B_13 109.5 . . ?
C14_13 C17_13 H18C_13 109.5 . . ?
H18A_13 C17_13 H18C_13 109.5 . . ?
H18B_13 C17_13 H18C_13 109.5 . . ?
C14_13 C18_13 H19A_13 109.5 . . ?
C14_13 C18_13 H19B_13 109.5 . . ?
H19A_13 C18_13 H19B_13 109.5 . . ?
C14_13 C18_13 H19C_13 109.5 . . ?
H19A_13 C18_13 H19C_13 109.5 . . ?
H19B_13 C18_13 H19C_13 109.5 . . ?
C24_13 C19_13 C20_13 119.4(6) . . ?
C24_13 C19_13 N2_13 123.2(5) . . ?
C20_13 C19_13 N2_13 117.4(5) . . ?
C19_13 C20_13 C21_13 118.6(5) . . ?
C19_13 C20_13 C25_13 123.7(6) . . ?
C21_13 C20_13 C25_13 117.6(5) . . ?
C22_13 C21_13 C20_13 121.0(6) . . ?
C22_13 C21_13 H22_13 119.5 . . ?
C20_13 C21_13 H22_13 119.5 . . ?
C21_13 C22_13 C23_13 119.6(5) . . ?
C21_13 C22_13 H23_13 120.2 . . ?
C23_13 C22_13 H23_13 120.2 . . ?
C22_13 C23_13 C24_13 122.8(4) . . ?
C22_13 C23_13 H24_13 118.6 . . ?
C24_13 C23_13 H24_13 118.6 . . ?
C23_13 C24_13 C19_13 118.6(5) . . ?
C23_13 C24_13 C28_13 117.4(3) . . ?
C19_13 C24_13 C28_13 123.9(4) . . ?
C27_13 C25_13 C20_13 113.4(4) . . ?
C27_13 C25_13 C26_13 108.0(3) . . ?
C20_13 C25_13 C26_13 110.1(4) . . ?
C27_13 C25_13 H26_13 108.4 . . ?
C20_13 C25_13 H26_13 108.4 . . ?
C26_13 C25_13 H26_13 108.4 . . ?
C25_13 C26_13 H27A_13 109.5 . . ?
C25_13 C26_13 H27B_13 109.5 . . ?
H27A_13 C26_13 H27B_13 109.5 . . ?
C25_13 C26_13 H27C_13 109.5 . . ?
H27A_13 C26_13 H27C_13 109.5 . . ?
H27B_13 C26_13 H27C_13 109.5 . . ?
C25_13 C27_13 H28A_13 109.5 . . ?
C25_13 C27_13 H28B_13 109.5 . . ?
H28A_13 C27_13 H28B_13 109.5 . . ?
C25_13 C27_13 H28C_13 109.5 . . ?
H28A_13 C27_13 H28C_13 109.5 . . ?
H28B_13 C27_13 H28C_13 109.5 . . ?
C24_13 C28_13 C29_13 112.7(3) . . ?
C24_13 C28_13 C30_13 109.4(3) . . ?
C29_13 C28_13 C30_13 110.3(3) . . ?
C24_13 C28_13 H29_13 108.1 . . ?
C29_13 C28_13 H29_13 108.1 . . ?
C30_13 C28_13 H29_13 108.1 . . ?
C28_13 C29_13 H30A_13 109.5 . . ?
C28_13 C29_13 H30B_13 109.5 . . ?
H30A_13 C29_13 H30B_13 109.5 . . ?
C28_13 C29_13 H30C_13 109.5 . . ?
H30A_13 C29_13 H30C_13 109.5 . . ?
H30B_13 C29_13 H30C_13 109.5 . . ?
C28_13 C30_13 H31A_13 109.5 . . ?
C28_13 C30_13 H31B_13 109.5 . . ?
H31A_13 C30_13 H31B_13 109.5 . . ?
C28_13 C30_13 H31C_13 109.5 . . ?
H31A_13 C30_13 H31C_13 109.5 . . ?
H31B_13 C30_13 H31C_13 109.5 . . ?
N2_3 C1_4 B1_3 115.2(5) . . ?
N2_3 C1_4 C12_3 97.8(6) . . ?
B1_3 C1_4 C12_3 122.2(6) . . ?
N2_3 C1_4 H1_4 106.8 . . ?
B1_3 C1_4 H1_4 106.8 . . ?
C12_3 C1_4 H1_4 106.8 . . ?
N2_13 C1_14 C12_13 108.0(9) . . ?
N2_13 C1_14 B1_13 121.6(8) . . ?
C12_13 C1_14 B1_13 114.3(8) . . ?
N2_13 C1_14 H1_14 103.5 . . ?
C12_13 C1_14 H1_14 103.5 . . ?
B1_13 C1_14 H1_14 103.5 . . ?


####################################################################### 
# 
# 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_MaWe105_MaWe_twin1_hklf5
_database_code_depnum_ccdc_archive 'CCDC 2521122'
loop_
_audit_author_name
_audit_author_address
'Marco Weber'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2026-01-07 deposited with the CCDC.	2026-02-20 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.5c (K.Radacki, 2005-23)'
_audit_creation_date             2024-12-04
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         'C37 H53 B N2'
_chemical_formula_sum            'C37 H53 B N2'
_chemical_formula_weight         536.62
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                   9.58380(10)
_cell_length_b                   19.0377(2)
_cell_length_c                   26.7818(4)
_cell_angle_alpha                88.8280(10)
_cell_angle_beta                 84.8350(10)
_cell_angle_gamma                87.8740(10)
_cell_volume                     4862.52(10)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    43314
_cell_measurement_theta_min      2.7740
_cell_measurement_theta_max      72.6550

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.481
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87273
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024) Empirical 
 absorption correction using spherical harmonics, implemented in SCALE3 
 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystals were grown at 25 °C from saturated solution in pentane. For data 
 collection the crystal was immersed in a film of perfluoropolyether oil, 
 mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 -1 0.1955
0 -2 -1 0.0290
0 0 -1 0.0450
-1 -2 -1 0.1769
0 2 1 0.0459
0 -1 0 0.0255
1 2 1 0.1819
1 1 2 0.1899
-2 -1 -1 0.2358
-2 -1 -2 0.2288
-1 0 -2 0.2173
2 1 2 0.2203
2 1 -1 0.2292
-2 0 -1 0.2448
-2 1 -2 0.2268
0 -1 2 0.0409
0 1 -2 0.0505
-1 0 1 0.2464
-2 1 0 0.2494
1 -1 1 0.1869
2 -1 0 0.2158
1 -1 2 0.1679
1 0 -1 0.2213
1 -2 2 0.1335
1 0 -2 0.1991
-1 2 -2 0.1758
0 1 0 0.0362
-2 1 2 0.2448
-1 1 0 0.2351
-1 -1 -2 0.2027
-1 2 -1 0.1833
1 -2 1 0.1427
0 0 1 0.0509

_shelx_estimated_absorpt_T_min   0.808
_shelx_estimated_absorpt_T_max   0.972
_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     25.00  61.00   0.50    1.31    --   60.09-125.00   0.00   72
  2  ω     38.00  99.00   0.50    1.31    --   60.09  15.00   0.00  122
  3  ω     38.00 104.00   0.50    1.31    --   60.09  15.00-120.00  132
  4  ω     22.00  56.00   0.50    1.31    --   60.09-125.00 120.00   68
  5  ω     41.00  98.00   0.50    1.31    --   60.09  15.00 -60.00  114
  6  ω    -91.00 -47.00   0.50    1.31    --  -61.72 -15.00 -60.00   88
  7  ω   -103.00 -48.00   0.50    1.31    --  -61.72 -15.00   0.00  110
  8  ω    -57.00 -23.00   0.50    1.31    --  -61.72 125.00  30.00   68
  9  ω   -104.00 -46.00   0.50    1.31    --  -61.72 -15.00  60.00  116
 10  ω    -76.00 -25.00   0.50    1.31    --  -61.72 125.00 -30.00  102
 11  ω    -58.00 -22.00   0.50    1.31    --  -61.72 125.00 120.00   72
 12  ω    -77.00 -38.00   0.50    1.31    --  -71.97 125.00-180.00   78
 13  ω    -90.00 -31.00   0.50    1.31    --  -71.97 125.00  60.00  118
 14  ω     58.00  94.00   0.50    1.31    --   73.60  15.00  90.00   72
 15  ω     57.00 118.00   0.50    1.31    --   73.60  15.00 -90.00  122
 16  ω     52.00 116.00   0.50    1.31    --   73.60  15.00  30.00  128
 17  ω     68.00  94.00   0.50    1.31    --   73.60-125.00 -90.00   52
 18  ω   -102.00 -33.00   0.50    1.31    --  -74.00 139.00 112.95  138
 19  ω     55.00 112.00   0.50    1.31    --   75.05  15.00 -30.00  114
 20  ω   -120.00 -69.00   0.50    1.31    --  -75.12 -15.00  90.00  102
 21  ω    -85.00 -41.00   0.50    1.31    --  -75.12 125.00-150.00   88
 22  ω    -94.00 -34.00   0.50    1.31    --  -75.12 125.00   0.00  120
 23  ω    -95.00 -38.00   0.50    1.31    --  -75.12 125.00 -60.00  114
 24  ω    -95.00 -46.00   0.50    1.31    --  -78.00 120.00-137.91   98
 25  ω   -100.00 -74.00   0.50    1.31    --  -78.50 126.00  59.10   52
 26  ω   -102.00 -46.00   0.50    1.31    --  -78.50 129.00-126.24  112
 27  ω   -102.00 -57.00   0.50    1.31    --  -78.50 129.00 -50.22   90
 28  ω    -95.00 -39.00   0.50    1.31    --  -78.50 119.00  53.88  112
 29  ω   -107.00 -63.00   0.50    1.31    --  -78.50 137.00 -26.96   88
 30  ω   -107.00 -81.00   0.50    1.31    --  -78.50 137.00 -34.03   52
 31  ω   -101.00 -76.00   0.50    1.31    --  -78.50 128.00-152.54   50
 32  ω    -98.00 -72.00   0.50    1.31    --  -78.50 124.00 117.24   52
 33  ω    -72.00 -37.00   0.50    1.31    --  -78.50 138.00  17.68   70
 34  ω   -108.00 -82.00   0.50    1.31    --  -78.50 138.00  17.68   52
 35  ω   -107.00 -82.00   0.50    1.31    --  -78.50 137.00-176.65   50
 36  ω    -69.00 -42.00   0.50    1.31    --  -78.50 126.00  59.10   54
 37  ω   -108.00 -51.00   0.50    1.31    --  -78.50 138.00 154.05  114
 38  ω   -109.00 -83.00   0.50    1.31    --  -78.50 140.00  -1.90   52
 39  ω     55.00 102.00   0.50    1.31    --   79.22-129.00   8.38   94
 40  ω     51.00 101.00   0.50    1.31    --   79.22-127.00 174.56  100
 41  ω     53.00  99.00   0.50    1.31    --   79.22-125.00-166.09   92
 42  ω     74.00  99.00   0.50    1.31    --   79.22-124.00-134.81   50
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.1015775000
_diffrn_orient_matrix_UB_12      -0.0389235000
_diffrn_orient_matrix_UB_13      -0.0302528000
_diffrn_orient_matrix_UB_21      -0.1138528000
_diffrn_orient_matrix_UB_22      0.0579121000
_diffrn_orient_matrix_UB_23      0.0121356000
_diffrn_orient_matrix_UB_31      0.0529422000
_diffrn_orient_matrix_UB_32      0.0411146000
_diffrn_orient_matrix_UB_33      -0.0476904000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            28864
_diffrn_reflns_av_unetI/netI     0.0089
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.830
_diffrn_reflns_theta_max         73.182
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             28864
_reflns_number_gt                26596
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique Friedel pairs 
 measured divided by the number that would be possible theoretically, 
 ignoring centric projections and systematic absences. Completness statistics 
 refer to single and composite reflections containing twin component 1 only.
;

_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-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_twin_special_details            
;
 Component 2 rotated by -179.8578° 
 around [-0.00 0.00 1.00] (reciprocal) or [-0.24 -0.02 0.97] (direct)
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5590 28236 49789 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4410 28234 49789 nmt -1.0006 0.0001 -0.0002 -0.0050 -1.0002 0.0014 -0.5010
-0.0449 1.0000

_twin_formation_mechanism        gt
_twin_dimensionality             triperiodic
_twin_morphology                 polysynthetic

_refine_special_details          
;
 Refined as a 2-component twin. The BASF parameter was refined to 44.3%. Two 
 of the three molecules where disordered due to their MeCAAC flipping. This 
 flipping is caused by the two existing enantiomeric structures of the 
 molecule. The minor part was fixed with SADI, SIMU and RIGU commands. The 
 data was refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0729P)²+1.2609P] 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         28864
_refine_ls_number_parameters     1293
_refine_ls_number_restraints     895
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1261
_refine_ls_wR_factor_gt          0.1235
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.296
_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
C1_1 C 0.5160(3) 0.30070(14) 0.64202(12) 0.0192(4) Uani 0.8937(18) 1 d D U P A
1
N2_1 N 0.4358(3) 0.26421(19) 0.60473(10) 0.0174(5) Uani 0.8937(18) 1 d D U P A
1
C3_1 C 0.41194(19) 0.30908(9) 0.56095(6) 0.0221(4) Uani 0.8937(18) 1 d D U P A
1
H3_1 H 0.501027 0.304767 0.538556 0.027 Uiso 0.8937(18) 1 calc R U P A 1
C4_1 C 0.4110(2) 0.38421(12) 0.58272(8) 0.0203(4) Uani 0.8937(18) 1 d D U P A 1
C5_1 C 0.52675(18) 0.37486(8) 0.61847(6) 0.0194(3) Uani 0.8937(18) 1 d D U P A
1
H5A_1 H 0.514294 0.410710 0.644918 0.023 Uiso 0.8937(18) 1 calc R U P A 1
H5B_1 H 0.619902 0.380204 0.599874 0.023 Uiso 0.8937(18) 1 calc R U P A 1
C6_1 C 0.4372(2) 0.30361(10) 0.69435(6) 0.0232(4) Uani 0.8937(18) 1 d D U P A 1
H6A_1 H 0.492103 0.329047 0.716802 0.035 Uiso 0.8937(18) 1 calc R U P A 1
H6B_1 H 0.423282 0.255687 0.707431 0.035 Uiso 0.8937(18) 1 calc R U P A 1
H6C_1 H 0.345963 0.327939 0.692296 0.035 Uiso 0.8937(18) 1 calc R U P A 1
C7_1 C 0.66247(18) 0.26836(9) 0.64777(6) 0.0231(4) Uani 0.8937(18) 1 d D U P A
1
H7A_1 H 0.708422 0.295342 0.671986 0.035 Uiso 0.8937(18) 1 calc R U P A 1
H7B_1 H 0.718218 0.269483 0.615255 0.035 Uiso 0.8937(18) 1 calc R U P A 1
H7C_1 H 0.654510 0.219562 0.659738 0.035 Uiso 0.8937(18) 1 calc R U P A 1
C8_1 C 0.4497(2) 0.44032(12) 0.54357(7) 0.0264(4) Uani 0.8937(18) 1 d D U P A 1
H8A_1 H 0.459191 0.485144 0.560075 0.040 Uiso 0.8937(18) 1 calc R U P A 1
H8B_1 H 0.376117 0.445404 0.520467 0.040 Uiso 0.8937(18) 1 calc R U P A 1
H8C_1 H 0.538816 0.426734 0.524811 0.040 Uiso 0.8937(18) 1 calc R U P A 1
C9_1 C 0.2677(2) 0.40467(11) 0.61046(7) 0.0287(4) Uani 0.8937(18) 1 d D U P A 1
H9A_1 H 0.279242 0.442776 0.633639 0.043 Uiso 0.8937(18) 1 calc R U P A 1
H9B_1 H 0.230436 0.363811 0.629326 0.043 Uiso 0.8937(18) 1 calc R U P A 1
H9C_1 H 0.202504 0.420436 0.586039 0.043 Uiso 0.8937(18) 1 calc R U P A 1
C1_111 C 0.515(3) 0.3098(13) 0.6398(11) 0.0216(12) Uani 0.1063(18) 1 d D U P A
2
N2_111 N 0.420(3) 0.2676(18) 0.6114(11) 0.0186(13) Uani 0.1063(18) 1 d D U P A
2
C3_111 C 0.3295(14) 0.3127(6) 0.5824(5) 0.0142(12) Uani 0.1063(18) 1 d D U P A
2
H3_111 H 0.237338 0.313147 0.603106 0.017 Uiso 0.1063(18) 1 calc R U P A 2
C4_111 C 0.382(2) 0.3871(10) 0.5881(7) 0.0204(12) Uani 0.1063(18) 1 d D U P A 2
C5_111 C 0.4337(16) 0.3786(7) 0.6414(5) 0.0243(12) Uani 0.1063(18) 1 d D U P A
2
H5A_111 H 0.494074 0.417680 0.648414 0.029 Uiso 0.1063(18) 1 calc R U P A 2
H5B_111 H 0.353678 0.377361 0.667452 0.029 Uiso 0.1063(18) 1 calc R U P A 2
C6_111 C 0.500(2) 0.2717(10) 0.6909(6) 0.033(2) Uani 0.1063(18) 1 d D U P A 2
H6A_111 H 0.553471 0.296001 0.714542 0.049 Uiso 0.1063(18) 1 calc R U P A 2
H6B_111 H 0.537111 0.223171 0.687212 0.049 Uiso 0.1063(18) 1 calc R U P A 2
H6C_111 H 0.401327 0.271637 0.703545 0.049 Uiso 0.1063(18) 1 calc R U P A 2
C7_111 C 0.6679(16) 0.3132(9) 0.6210(6) 0.031(2) Uani 0.1063(18) 1 d D U P A 2
H7A_111 H 0.714456 0.345230 0.641798 0.047 Uiso 0.1063(18) 1 calc R U P A 2
H7B_111 H 0.676097 0.330376 0.586135 0.047 Uiso 0.1063(18) 1 calc R U P A 2
H7C_111 H 0.712559 0.266155 0.622779 0.047 Uiso 0.1063(18) 1 calc R U P A 2
C8_111 C 0.4772(17) 0.4075(9) 0.5402(6) 0.021(2) Uani 0.1063(18) 1 d D U P A 2
H8A_111 H 0.532235 0.447939 0.547306 0.032 Uiso 0.1063(18) 1 calc R U P A 2
H8B_111 H 0.418791 0.419797 0.512916 0.032 Uiso 0.1063(18) 1 calc R U P A 2
H8C_111 H 0.540661 0.367656 0.530361 0.032 Uiso 0.1063(18) 1 calc R U P A 2
C9_111 C 0.2865(17) 0.4475(8) 0.6027(6) 0.026(2) Uani 0.1063(18) 1 d D U P A 2
H9A_111 H 0.270805 0.448926 0.639355 0.039 Uiso 0.1063(18) 1 calc R U P A 2
H9B_111 H 0.196802 0.442433 0.588494 0.039 Uiso 0.1063(18) 1 calc R U P A 2
H9C_111 H 0.328862 0.491143 0.589985 0.039 Uiso 0.1063(18) 1 calc R U P A 2
C1_2 C 0.3329(8) 0.1977(6) 0.9790(3) 0.0223(11) Uani 0.699(3) 1 d . U P B 1
N2_2 N 0.4248(13) 0.2331(6) 0.9393(4) 0.0173(9) Uani 0.699(3) 1 d . U P B 1
C3_2 C 0.4685(2) 0.18354(11) 0.89620(8) 0.0186(5) Uani 0.699(3) 1 d . U P B 1
H3_2 H 0.390759 0.185698 0.873620 0.022 Uiso 0.699(3) 1 calc R U P B 1
C4_2 C 0.4614(6) 0.1109(4) 0.9242(3) 0.0205(9) Uani 0.699(3) 1 d . U P B 1
C5_2 C 0.3288(3) 0.12227(12) 0.96015(9) 0.0240(5) Uani 0.699(3) 1 d . U P B 1
H5A_2 H 0.328177 0.088132 0.988544 0.029 Uiso 0.699(3) 1 calc R U P B 1
H5B_2 H 0.243820 0.116325 0.942427 0.029 Uiso 0.699(3) 1 calc R U P B 1
C6_2 C 0.3662(7) 0.2083(2) 1.0291(2) 0.0240(9) Uani 0.699(3) 1 d . U P B 1
H6A_2 H 0.457091 0.185200 1.034047 0.036 Uiso 0.699(3) 1 calc R U P B 1
H6B_2 H 0.293628 0.188263 1.052719 0.036 Uiso 0.699(3) 1 calc R U P B 1
H6C_2 H 0.370733 0.258808 1.034917 0.036 Uiso 0.699(3) 1 calc R U P B 1
C7_2 C 0.1706(4) 0.22969(17) 0.97642(16) 0.0217(7) Uani 0.699(3) 1 d . U P B 1
H7A_2 H 0.108304 0.206723 1.002309 0.033 Uiso 0.699(3) 1 calc R U P B 1
H7B_2 H 0.139500 0.220845 0.943320 0.033 Uiso 0.699(3) 1 calc R U P B 1
H7C_2 H 0.167861 0.280437 0.982092 0.033 Uiso 0.699(3) 1 calc R U P B 1
C8_2 C 0.4434(3) 0.04975(13) 0.88937(9) 0.0271(5) Uani 0.699(3) 1 d . U P B 1
H8A_2 H 0.432041 0.006217 0.909255 0.041 Uiso 0.699(3) 1 calc R U P B 1
H8B_2 H 0.526364 0.044768 0.865348 0.041 Uiso 0.699(3) 1 calc R U P B 1
H8C_2 H 0.360162 0.059141 0.871204 0.041 Uiso 0.699(3) 1 calc R U P B 1
C9_2 C 0.5902(2) 0.09503(13) 0.95301(9) 0.0262(5) Uani 0.699(3) 1 d . U P B 1
H9A_2 H 0.570948 0.056272 0.976982 0.039 Uiso 0.699(3) 1 calc R U P B 1
H9B_2 H 0.611782 0.136957 0.971097 0.039 Uiso 0.699(3) 1 calc R U P B 1
H9C_2 H 0.670470 0.081748 0.929369 0.039 Uiso 0.699(3) 1 calc R U P B 1
C1_22 C 0.314(2) 0.2017(13) 0.9746(8) 0.0179(15) Uani 0.301(3) 1 d . U P B 2
N2_22 N 0.430(3) 0.2282(13) 0.9349(9) 0.0166(16) Uani 0.301(3) 1 d . U P B 2
C3_22 C 0.5485(5) 0.1813(2) 0.91972(18) 0.0181(10) Uani 0.301(3) 1 d . U P B 2
H3_22 H 0.623361 0.187181 0.942852 0.022 Uiso 0.301(3) 1 calc R U P B 2
C4_22 C 0.4849(15) 0.1086(10) 0.9298(6) 0.0201(15) Uani 0.301(3) 1 d . U P B 2
C5_22 C 0.3974(6) 0.1200(3) 0.9803(2) 0.0239(10) Uani 0.301(3) 1 d . U P B 2
H5A_22 H 0.458659 0.119442 1.008214 0.029 Uiso 0.301(3) 1 calc R U P B 2
H5B_22 H 0.327981 0.082959 0.986747 0.029 Uiso 0.301(3) 1 calc R U P B 2
C6_22 C 0.3564(18) 0.2294(5) 1.0332(6) 0.023(2) Uani 0.301(3) 1 d . U P B 2
H6A_22 H 0.298682 0.205120 1.059784 0.035 Uiso 0.301(3) 1 calc R U P B 2
H6B_22 H 0.338541 0.280240 1.035846 0.035 Uiso 0.301(3) 1 calc R U P B 2
H6C_22 H 0.455720 0.218229 1.036800 0.035 Uiso 0.301(3) 1 calc R U P B 2
C7_22 C 0.1869(10) 0.2033(5) 0.9725(4) 0.0296(18) Uani 0.301(3) 1 d . U P B 2
H7A_22 H 0.151721 0.252287 0.971859 0.044 Uiso 0.301(3) 1 calc R U P B 2
H7B_22 H 0.142268 0.178853 1.001920 0.044 Uiso 0.301(3) 1 calc R U P B 2
H7C_22 H 0.164862 0.180061 0.941976 0.044 Uiso 0.301(3) 1 calc R U P B 2
C8_22 C 0.3881(7) 0.0907(3) 0.8888(2) 0.0268(12) Uani 0.301(3) 1 d . U P B 2
H8A_22 H 0.330933 0.132456 0.880811 0.032 Uiso 0.301(3) 1 calc R U P B 2
H8B_22 H 0.326758 0.052820 0.901054 0.032 Uiso 0.301(3) 1 calc R U P B 2
H8C_22 H 0.445536 0.075431 0.858529 0.032 Uiso 0.301(3) 1 calc R U P B 2
C9_22 C 0.5939(6) 0.0488(3) 0.9338(2) 0.0295(13) Uani 0.301(3) 1 d . U P B 2
H9A_22 H 0.546390 0.004620 0.941438 0.044 Uiso 0.301(3) 1 calc R U P B 2
H9B_22 H 0.653007 0.058591 0.960719 0.044 Uiso 0.301(3) 1 calc R U P B 2
H9C_22 H 0.652340 0.044737 0.902006 0.044 Uiso 0.301(3) 1 calc R U P B 2
C1_3 C 0.49366(16) 0.19170(8) 0.31103(5) 0.0212(3) Uani 1 1 d . . . . .
N2_3 N 0.59315(13) 0.23227(6) 0.27571(4) 0.0191(3) Uani 1 1 d . . . . .
C3_3 C 0.63534(17) 0.19267(8) 0.22942(6) 0.0237(3) Uani 1 1 d . . . . .
H3_3 H 0.555499 0.199572 0.208008 0.028 Uiso 1 1 calc R U . . .
C4_3 C 0.62866(17) 0.11523(8) 0.24884(6) 0.0224(3) Uani 1 1 d . . . . .
C5_3 C 0.49607(17) 0.12026(8) 0.28580(6) 0.0245(3) Uani 1 1 d . . . . .
H5A_3 H 0.411268 0.116036 0.267672 0.029 Uiso 1 1 calc R U . . .
H5B_3 H 0.498057 0.081899 0.311273 0.029 Uiso 1 1 calc R U . . .
C6_3 C 0.54573(18) 0.18496(9) 0.36345(6) 0.0267(3) Uani 1 1 d . . . . .
H6A_3 H 0.481192 0.156548 0.385162 0.040 Uiso 1 1 calc R U . . .
H6B_3 H 0.549825 0.231819 0.377623 0.040 Uiso 1 1 calc R U . . .
H6C_3 H 0.639451 0.162212 0.361085 0.040 Uiso 1 1 calc R U . . .
C7_3 C 0.34313(17) 0.22312(9) 0.31777(6) 0.0272(3) Uani 1 1 d . . . . .
H7A_3 H 0.286659 0.194498 0.342168 0.041 Uiso 1 1 calc R U . . .
H7B_3 H 0.302136 0.223605 0.285532 0.041 Uiso 1 1 calc R U . . .
H7C_3 H 0.344670 0.271274 0.329909 0.041 Uiso 1 1 calc R U . . .
C8_3 C 0.60670(18) 0.06387(9) 0.20778(6) 0.0293(4) Uani 1 1 d . . . . .
H8A_3 H 0.591464 0.017011 0.222651 0.044 Uiso 1 1 calc R U . . .
H8B_3 H 0.689829 0.062025 0.183631 0.044 Uiso 1 1 calc R U . . .
H8C_3 H 0.524663 0.079465 0.190600 0.044 Uiso 1 1 calc R U . . .
C9_3 C 0.75817(19) 0.09175(9) 0.27493(6) 0.0306(4) Uani 1 1 d . . . . .
H9A_3 H 0.738751 0.048644 0.294550 0.046 Uiso 1 1 calc R U . . .
H9B_3 H 0.781829 0.128800 0.297267 0.046 Uiso 1 1 calc R U . . .
H9C_3 H 0.837072 0.082741 0.249712 0.046 Uiso 1 1 calc R U . . .
N1_4 N 0.79641(13) 0.28782(7) 0.18944(5) 0.0212(3) Uani 1 1 d . . . . .
H1_4 H 0.737507 0.313004 0.209550 0.025 Uiso 1 1 calc R U . . .
B2_4 B 0.77314(18) 0.21565(9) 0.19438(6) 0.0199(3) Uani 1 1 d . . . . .
N1_5 N 0.27179(13) 0.21800(7) 0.51859(5) 0.0206(3) Uani 1 1 d . . . . .
H1_5 H 0.321337 0.191142 0.538059 0.025 Uiso 1 1 calc R U . . .
B2_5 B 0.28936(18) 0.28974(9) 0.52589(6) 0.0209(3) Uani 1 1 d . . . . .
N1_6 N 0.63392(14) 0.27154(7) 0.84922(5) 0.0223(3) Uani 1 1 d . . . . .
H1_6 H 0.573954 0.299156 0.867102 0.027 Uiso 1 1 calc R U . . .
B2_6 B 0.6135(2) 0.20035(10) 0.86093(7) 0.0276(4) Uani 1 1 d . . . . .
C1_7 C 0.58894(15) 0.30772(8) 0.27752(5) 0.0191(3) Uani 1 1 d . . . . .
C2_7 C 0.49793(16) 0.35045(8) 0.24976(5) 0.0208(3) Uani 1 1 d . . . . .
C3_7 C 0.50356(17) 0.42347(8) 0.25164(6) 0.0254(3) Uani 1 1 d . . . . .
H3_7 H 0.443535 0.451808 0.232540 0.031 Uiso 1 1 calc R U . . .
C4_7 C 0.59417(18) 0.45561(8) 0.28055(6) 0.0287(4) Uani 1 1 d . . . . .
H4_7 H 0.595707 0.505417 0.281619 0.034 Uiso 1 1 calc R U . . .
C5_7 C 0.68258(17) 0.41434(8) 0.30792(6) 0.0266(3) Uani 1 1 d . . . . .
H5_7 H 0.744022 0.436407 0.328168 0.032 Uiso 1 1 calc R U . . .
C6_7 C 0.68381(16) 0.34106(8) 0.30654(5) 0.0213(3) Uani 1 1 d . . . . .
C1_8 C 0.43684(15) 0.18903(8) 0.60581(5) 0.0182(3) Uani 1 1 d . . . . .
C2_8 C 0.32887(16) 0.15318(8) 0.63466(5) 0.0207(3) Uani 1 1 d . . . . .
C3_8 C 0.33058(17) 0.07979(8) 0.63499(6) 0.0250(3) Uani 1 1 d . . . . .
H3_8 H 0.259203 0.055999 0.654808 0.030 Uiso 1 1 calc R U . . .
C4_8 C 0.43333(18) 0.04096(8) 0.60727(6) 0.0273(3) Uani 1 1 d . . . . .
H4_8 H 0.432821 -0.008945 0.608056 0.033 Uiso 1 1 calc R U . . .
C5_8 C 0.53692(17) 0.07554(8) 0.57837(6) 0.0244(3) Uani 1 1 d . . . . .
H5_8 H 0.606936 0.048752 0.558993 0.029 Uiso 1 1 calc R U . . .
C6_8 C 0.54162(16) 0.14866(8) 0.57683(5) 0.0201(3) Uani 1 1 d . . . . .
C1_9 C 0.19362(16) 0.17819(8) 0.48747(6) 0.0207(3) Uani 1 1 d . . . . .
C2_9 C 0.12035(17) 0.20587(8) 0.44854(6) 0.0237(3) Uani 1 1 d . . . . .
H2_9 H 0.120364 0.254896 0.441168 0.028 Uiso 1 1 calc R U . . .
C3_9 C 0.04685(17) 0.16132(9) 0.42035(6) 0.0269(3) Uani 1 1 d . . . . .
H3_9 H -0.002846 0.180965 0.393972 0.032 Uiso 1 1 calc R U . . .
C4_9 C 0.04391(19) 0.08957(9) 0.42953(7) 0.0312(4) Uani 1 1 d . . . . .
C5_9 C 0.1181(2) 0.06252(9) 0.46833(7) 0.0365(4) Uani 1 1 d . . . . .
H5_9 H 0.118249 0.013449 0.475521 0.044 Uiso 1 1 calc R U . . .
C6_9 C 0.19200(19) 0.10577(9) 0.49671(7) 0.0312(4) Uani 1 1 d . . . . .
H6_9 H 0.242274 0.085819 0.522842 0.037 Uiso 1 1 calc R U . . .
C7_9 C -0.0395(2) 0.04271(10) 0.39928(8) 0.0443(5) Uani 1 1 d . . . . .
H7A_9 H -0.008807 -0.006434 0.404111 0.067 Uiso 1 1 calc R U . . .
H7B_9 H -0.024408 0.055759 0.363666 0.067 Uiso 1 1 calc R U . . .
H7C_9 H -0.139444 0.048477 0.410465 0.067 Uiso 1 1 calc R U . . .
C1_10 C 0.20598(16) 0.34620(8) 0.49430(5) 0.0198(3) Uani 1 1 d . . . . .
C2_10 C 0.26818(16) 0.37393(8) 0.44894(5) 0.0202(3) Uani 1 1 d . . . . .
C3_10 C 0.19040(17) 0.41929(8) 0.41910(6) 0.0228(3) Uani 1 1 d . . . . .
C4_10 C 0.05125(17) 0.43511(8) 0.43487(6) 0.0256(3) Uani 1 1 d . . . . .
H4_10 H -0.001561 0.465621 0.414620 0.031 Uiso 1 1 calc R U . . .
C5_10 C -0.01376(17) 0.40804(8) 0.47915(6) 0.0249(3) Uani 1 1 d . . . . .
C6_10 C 0.06482(16) 0.36372(8) 0.50936(6) 0.0226(3) Uani 1 1 d . . . . .
C7_10 C 0.41849(18) 0.35472(9) 0.43118(6) 0.0281(3) Uani 1 1 d . . . . .
H7A_10 H 0.425086 0.343696 0.395445 0.042 Uiso 1 1 calc R U . . .
H7B_10 H 0.450286 0.313616 0.450266 0.042 Uiso 1 1 calc R U . . .
H7C_10 H 0.477656 0.394375 0.436310 0.042 Uiso 1 1 calc R U . . .
C8_10 C 0.2556(2) 0.45013(10) 0.37057(6) 0.0332(4) Uani 1 1 d . . . . .
H8A_10 H 0.188584 0.483519 0.356568 0.050 Uiso 1 1 calc R U . . .
H8B_10 H 0.280235 0.412362 0.346700 0.050 Uiso 1 1 calc R U . . .
H8C_10 H 0.340334 0.474548 0.376898 0.050 Uiso 1 1 calc R U . . .
C9_10 C -0.16660(18) 0.42447(10) 0.49387(7) 0.0348(4) Uani 1 1 d . . . . .
H9A_10 H -0.176914 0.447602 0.526412 0.052 Uiso 1 1 calc R U . . .
H9B_10 H -0.217847 0.380757 0.496270 0.052 Uiso 1 1 calc R U . . .
H9C_10 H -0.204545 0.455755 0.468497 0.052 Uiso 1 1 calc R U . . .
C10_10 C -0.00666(19) 0.33254(10) 0.55677(7) 0.0324(4) Uani 1 1 d . . . . .
H10A_10 H -0.047146 0.370434 0.578329 0.049 Uiso 1 1 calc R U . . .
H10B_10 H 0.062002 0.304668 0.574508 0.049 Uiso 1 1 calc R U . . .
H10C_10 H -0.081252 0.302272 0.548256 0.049 Uiso 1 1 calc R U . . .
C1_11 C 0.42615(16) 0.30729(8) 0.93347(5) 0.0213(3) Uani 1 1 d . . . . .
C2_11 C 0.52167(17) 0.34517(8) 0.95941(6) 0.0231(3) Uani 1 1 d . . . . .
C3_11 C 0.51986(18) 0.41853(8) 0.95535(6) 0.0280(4) Uani 1 1 d . . . . .
H3_11 H 0.581794 0.443903 0.973422 0.034 Uiso 1 1 calc R U . . .
C4_11 C 0.43032(19) 0.45495(9) 0.92573(7) 0.0319(4) Uani 1 1 d . . . . .
H4_11 H 0.430832 0.504801 0.923422 0.038 Uiso 1 1 calc R U . . .
C5_11 C 0.33950(18) 0.41814(9) 0.89934(6) 0.0295(4) Uani 1 1 d . . . . .
H5_11 H 0.278707 0.443343 0.878673 0.035 Uiso 1 1 calc R U . . .
C6_11 C 0.33530(16) 0.34484(8) 0.90243(6) 0.0238(3) Uani 1 1 d . . . . .
C1_12 C 0.89220(16) 0.33012(8) 0.15978(6) 0.0222(3) Uani 1 1 d . . . . .
C2_12 C 0.89555(18) 0.40055(9) 0.17228(7) 0.0293(4) Uani 1 1 d . . . . .
H2_12 H 0.835405 0.417837 0.199780 0.035 Uiso 1 1 calc R U . . .
C3_12 C 0.9848(2) 0.44592(9) 0.14541(7) 0.0370(4) Uani 1 1 d . . . . .
H3_12 H 0.984822 0.493805 0.154712 0.044 Uiso 1 1 calc R U . . .
C4_12 C 1.0744(2) 0.42251(10) 0.10505(8) 0.0386(4) Uani 1 1 d . . . . .
C5_12 C 1.0695(2) 0.35241(10) 0.09260(7) 0.0364(4) Uani 1 1 d . . . . .
H5_12 H 1.129314 0.335320 0.064937 0.044 Uiso 1 1 calc R U . . .
C6_12 C 0.98054(18) 0.30637(9) 0.11910(6) 0.0287(4) Uani 1 1 d . . . . .
H6_12 H 0.979877 0.258634 0.109486 0.034 Uiso 1 1 calc R U . . .
C7_12 C 1.1737(3) 0.47160(12) 0.07597(10) 0.0620(7) Uani 1 1 d . . . . .
H7A_12 H 1.263766 0.446704 0.067365 0.093 Uiso 1 1 calc R U . . .
H7B_12 H 1.188283 0.512226 0.096542 0.093 Uiso 1 1 calc R U . . .
H7C_12 H 1.133550 0.487661 0.045172 0.093 Uiso 1 1 calc R U . . .
C1_13 C 0.87220(15) 0.16310(7) 0.16024(5) 0.0192(3) Uani 1 1 d . . . . .
C2_13 C 0.83156(16) 0.14119(8) 0.11396(5) 0.0203(3) Uani 1 1 d . . . . .
C3_13 C 0.92700(17) 0.10367(8) 0.08089(6) 0.0242(3) Uani 1 1 d . . . . .
C4_13 C 1.06143(17) 0.08853(8) 0.09447(6) 0.0278(4) Uani 1 1 d . . . . .
H4_13 H 1.126051 0.063327 0.071871 0.033 Uiso 1 1 calc R U . . .
C5_13 C 1.10472(17) 0.10896(9) 0.13997(6) 0.0271(3) Uani 1 1 d . . . . .
C6_13 C 1.00899(16) 0.14603(8) 0.17330(6) 0.0228(3) Uani 1 1 d . . . . .
C7_13 C 0.68758(17) 0.15990(9) 0.09779(6) 0.0265(3) Uani 1 1 d . . . . .
H7A_13 H 0.635800 0.116888 0.095177 0.040 Uiso 1 1 calc R U . . .
H7B_13 H 0.696851 0.184189 0.065107 0.040 Uiso 1 1 calc R U . . .
H7C_13 H 0.636726 0.190752 0.122597 0.040 Uiso 1 1 calc R U . . .
C8_13 C 0.8864(2) 0.08100(10) 0.03070(6) 0.0356(4) Uani 1 1 d . . . . .
H8A_13 H 0.968159 0.059127 0.011655 0.053 Uiso 1 1 calc R U . . .
H8B_13 H 0.852753 0.122107 0.012042 0.053 Uiso 1 1 calc R U . . .
H8C_13 H 0.811828 0.047031 0.035803 0.053 Uiso 1 1 calc R U . . .
C9_13 C 1.25338(18) 0.09361(10) 0.15227(8) 0.0388(4) Uani 1 1 d . . . . .
H9A_13 H 1.298024 0.137823 0.158125 0.058 Uiso 1 1 calc R U . . .
H9B_13 H 1.305765 0.069323 0.124196 0.058 Uiso 1 1 calc R U . . .
H9C_13 H 1.252954 0.063697 0.182503 0.058 Uiso 1 1 calc R U . . .
C10_13 C 1.05770(19) 0.17047(9) 0.22189(7) 0.0319(4) Uani 1 1 d . . . . .
H10A_13 H 1.094029 0.129992 0.240547 0.048 Uiso 1 1 calc R U . . .
H10B_13 H 0.978731 0.193087 0.242001 0.048 Uiso 1 1 calc R U . . .
H10C_13 H 1.131976 0.204190 0.214655 0.048 Uiso 1 1 calc R U . . .
C1_14 C 0.72649(16) 0.31040(8) 0.81592(5) 0.0203(3) Uani 1 1 d . . . . .
C2_14 C 0.82289(17) 0.28159(8) 0.77910(6) 0.0234(3) Uani 1 1 d . . . . .
H2_14 H 0.828697 0.232232 0.774269 0.028 Uiso 1 1 calc R U . . .
C3_14 C 0.91041(17) 0.32542(9) 0.74951(6) 0.0256(3) Uani 1 1 d . . . . .
H3_14 H 0.975903 0.305001 0.724750 0.031 Uiso 1 1 calc R U . . .
C4_14 C 0.90576(18) 0.39782(9) 0.75477(6) 0.0287(4) Uani 1 1 d . . . . .
C5_14 C 0.8079(2) 0.42584(9) 0.79092(7) 0.0357(4) Uani 1 1 d . . . . .
H5_14 H 0.801311 0.475286 0.795281 0.043 Uiso 1 1 calc R U . . .
C6_14 C 0.71952(18) 0.38315(9) 0.82083(6) 0.0295(4) Uani 1 1 d . . . . .
H6_14 H 0.653020 0.403908 0.845119 0.035 Uiso 1 1 calc R U . . .
C7_14 C 1.0060(2) 0.44400(10) 0.72360(8) 0.0420(5) Uani 1 1 d . . . . .
H7A_14 H 0.977251 0.493470 0.728666 0.063 Uiso 1 1 calc R U . . .
H7B_14 H 1.004892 0.432819 0.688090 0.063 Uiso 1 1 calc R U . . .
H7C_14 H 1.100952 0.435693 0.733836 0.063 Uiso 1 1 calc R U . . .
C1_15 C 0.65738(16) 0.18063(8) 0.54189(6) 0.0221(3) Uani 1 1 d . . . . .
H1_15 H 0.653863 0.232537 0.547167 0.027 Uiso 1 1 calc R U . . .
C2_15 C 0.80348(17) 0.15178(9) 0.55277(6) 0.0277(3) Uani 1 1 d . . . . .
H2A_15 H 0.875134 0.177196 0.531984 0.042 Uiso 1 1 calc R U . . .
H2B_15 H 0.812162 0.101637 0.545009 0.042 Uiso 1 1 calc R U . . .
H2C_15 H 0.816417 0.158081 0.588264 0.042 Uiso 1 1 calc R U . . .
C3_15 C 0.63439(19) 0.16800(10) 0.48687(6) 0.0301(4) Uani 1 1 d . . . . .
H3A_15 H 0.709791 0.189098 0.465070 0.045 Uiso 1 1 calc R U . . .
H3B_15 H 0.543990 0.189499 0.479349 0.045 Uiso 1 1 calc R U . . .
H3C_15 H 0.634699 0.117338 0.481052 0.045 Uiso 1 1 calc R U . . .
C1_16 C 0.70937(16) 0.14254(8) 0.83051(6) 0.0218(3) Uani 1 1 d . . . . .
C2_16 C 0.66623(16) 0.11661(8) 0.78583(6) 0.0222(3) Uani 1 1 d . . . . .
C3_16 C 0.75619(17) 0.07245(8) 0.75537(6) 0.0224(3) Uani 1 1 d . . . . .
C4_16 C 0.88788(17) 0.05461(8) 0.77045(6) 0.0248(3) Uani 1 1 d . . . . .
H4_16 H 0.948647 0.024269 0.750038 0.030 Uiso 1 1 calc R U . . .
C5_16 C 0.93417(17) 0.07941(8) 0.81421(6) 0.0252(3) Uani 1 1 d . . . . .
C6_16 C 0.84357(17) 0.12401(8) 0.84451(6) 0.0242(3) Uani 1 1 d . . . . .
C7_16 C 0.52423(19) 0.13790(10) 0.76908(6) 0.0326(4) Uani 1 1 d . . . . .
H7A_16 H 0.532459 0.146105 0.732703 0.049 Uiso 1 1 calc R U . . .
H7B_16 H 0.489359 0.181113 0.785953 0.049 Uiso 1 1 calc R U . . .
H7C_16 H 0.458709 0.100304 0.777693 0.049 Uiso 1 1 calc R U . . .
C8_16 C 0.7144(2) 0.04588(10) 0.70624(6) 0.0349(4) Uani 1 1 d . . . . .
H8A_16 H 0.782888 0.009697 0.693352 0.052 Uiso 1 1 calc R U . . .
H8B_16 H 0.711598 0.084969 0.681925 0.052 Uiso 1 1 calc R U . . .
H8C_16 H 0.621439 0.025748 0.711592 0.052 Uiso 1 1 calc R U . . .
C9_16 C 1.07985(18) 0.06059(11) 0.82769(7) 0.0382(4) Uani 1 1 d . . . . .
H9A_16 H 1.074823 0.035209 0.859968 0.057 Uiso 1 1 calc R U . . .
H9B_16 H 1.131737 0.103593 0.830171 0.057 Uiso 1 1 calc R U . . .
H9C_16 H 1.128046 0.030677 0.801709 0.057 Uiso 1 1 calc R U . . .
C10_16 C 0.8968(2) 0.15436(11) 0.89024(7) 0.0395(5) Uani 1 1 d . . . . .
H10A_16 H 0.930723 0.116181 0.911610 0.059 Uiso 1 1 calc R U . . .
H10B_16 H 0.820625 0.181142 0.908938 0.059 Uiso 1 1 calc R U . . .
H10C_16 H 0.973702 0.185541 0.880018 0.059 Uiso 1 1 calc R U . . .
C1_17 C 0.20224(16) 0.19032(8) 0.66257(6) 0.0220(3) Uani 1 1 d . . . . .
H1_17 H 0.215698 0.242160 0.660201 0.026 Uiso 1 1 calc R U . . .
C2_17 C 0.18332(17) 0.16860(9) 0.71818(6) 0.0267(3) Uani 1 1 d . . . . .
H2A_17 H 0.100586 0.193483 0.734405 0.040 Uiso 1 1 calc R U . . .
H2B_17 H 0.266533 0.180650 0.734515 0.040 Uiso 1 1 calc R U . . .
H2C_17 H 0.170756 0.117784 0.721157 0.040 Uiso 1 1 calc R U . . .
C3_17 C 0.06795(17) 0.17431(9) 0.63814(6) 0.0283(3) Uani 1 1 d . . . . .
H3A_17 H -0.010813 0.202844 0.653689 0.042 Uiso 1 1 calc R U . . .
H3B_17 H 0.048316 0.124362 0.642988 0.042 Uiso 1 1 calc R U . . .
H3C_17 H 0.080780 0.185537 0.602182 0.042 Uiso 1 1 calc R U . . .
C1_18 C 0.39613(16) 0.32095(8) 0.21546(5) 0.0219(3) Uani 1 1 d . . . . .
H1_18 H 0.395143 0.268849 0.220974 0.026 Uiso 1 1 calc R U . . .
C2_18 C 0.44384(19) 0.33531(10) 0.16016(6) 0.0298(4) Uani 1 1 d . . . . .
H2A_18 H 0.379258 0.313986 0.138993 0.045 Uiso 1 1 calc R U . . .
H2B_18 H 0.538557 0.314972 0.152397 0.045 Uiso 1 1 calc R U . . .
H2C_18 H 0.444215 0.386166 0.153713 0.045 Uiso 1 1 calc R U . . .
C3_18 C 0.24577(17) 0.35082(9) 0.22738(6) 0.0273(3) Uani 1 1 d . . . . .
H3A_18 H 0.183036 0.328894 0.205812 0.041 Uiso 1 1 calc R U . . .
H3B_18 H 0.243597 0.401770 0.221324 0.041 Uiso 1 1 calc R U . . .
H3C_18 H 0.214870 0.340819 0.262607 0.041 Uiso 1 1 calc R U . . .
C1_19 C 0.23793(17) 0.30982(9) 0.86940(6) 0.0256(3) Uani 1 1 d . . . . .
H1_19 H 0.239300 0.258359 0.877695 0.031 Uiso 1 1 calc R U . . .
C2_19 C 0.2890(2) 0.31912(10) 0.81379(6) 0.0331(4) Uani 1 1 d . . . . .
H2A_19 H 0.228019 0.293989 0.793301 0.050 Uiso 1 1 calc R U . . .
H2B_19 H 0.385340 0.300080 0.807917 0.050 Uiso 1 1 calc R U . . .
H2C_19 H 0.286165 0.369217 0.804627 0.050 Uiso 1 1 calc R U . . .
C3_19 C 0.08565(18) 0.33846(10) 0.87831(7) 0.0335(4) Uani 1 1 d . . . . .
H3A_19 H 0.025684 0.312173 0.858155 0.050 Uiso 1 1 calc R U . . .
H3B_19 H 0.081033 0.388328 0.868553 0.050 Uiso 1 1 calc R U . . .
H3C_19 H 0.053249 0.333119 0.913903 0.050 Uiso 1 1 calc R U . . .
C1_20 C 0.63310(17) 0.31014(8) 0.98926(6) 0.0250(3) Uani 1 1 d . . . . .
H1_20 H 0.615306 0.258733 0.992211 0.030 Uiso 1 1 calc R U . . .
C2_20 C 0.77976(18) 0.31927(9) 0.96222(6) 0.0309(4) Uani 1 1 d . . . . .
H2A_20 H 0.849296 0.292636 0.980364 0.046 Uiso 1 1 calc R U . . .
H2B_20 H 0.801683 0.369181 0.961072 0.046 Uiso 1 1 calc R U . . .
H2C_20 H 0.781866 0.301816 0.927982 0.046 Uiso 1 1 calc R U . . .
C3_20 C 0.6316(2) 0.33933(10) 1.04220(6) 0.0338(4) Uani 1 1 d . . . . .
H3A_20 H 0.696710 0.311168 1.061297 0.051 Uiso 1 1 calc R U . . .
H3B_20 H 0.536681 0.337248 1.059066 0.051 Uiso 1 1 calc R U . . .
H3C_20 H 0.660296 0.388248 1.040099 0.051 Uiso 1 1 calc R U . . .
C1_21 C 0.79644(16) 0.30109(8) 0.33355(6) 0.0229(3) Uani 1 1 d . . . . .
H1_21 H 0.783995 0.249569 0.329975 0.027 Uiso 1 1 calc R U . . .
C2_21 C 0.94270(17) 0.31898(9) 0.30969(6) 0.0284(3) Uani 1 1 d . . . . .
H2A_21 H 1.013665 0.289443 0.325047 0.043 Uiso 1 1 calc R U . . .
H2B_21 H 0.959404 0.368590 0.315170 0.043 Uiso 1 1 calc R U . . .
H2C_21 H 0.948458 0.310323 0.273601 0.043 Uiso 1 1 calc R U . . .
C3_21 C 0.78692(17) 0.31761(9) 0.38963(6) 0.0280(3) Uani 1 1 d . . . . .
H3A_21 H 0.860964 0.290887 0.405454 0.042 Uiso 1 1 calc R U . . .
H3B_21 H 0.695170 0.304467 0.405458 0.042 Uiso 1 1 calc R U . . .
H3C_21 H 0.798567 0.368017 0.393791 0.042 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
C1_1 N2_1 1.509(3) . ?
C1_1 C7_1 1.531(3) . ?
C1_1 C6_1 1.532(3) . ?
C1_1 C5_1 1.538(3) . ?
N2_1 C1_8 1.431(4) . ?
N2_1 C3_1 1.466(3) . ?
C3_1 C4_1 1.555(3) . ?
C3_1 B2_5 1.625(2) . ?
C3_1 H3_1 1.0000 . ?
C4_1 C8_1 1.514(3) . ?
C4_1 C5_1 1.532(3) . ?
C4_1 C9_1 1.542(2) . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5B_1 0.9900 . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C1_111 C5_111 1.50(2) . ?
C1_111 N2_111 1.50(2) . ?
C1_111 C7_111 1.51(2) . ?
C1_111 C6_111 1.53(2) . ?
N2_111 C3_111 1.46(2) . ?
N2_111 C1_8 1.51(3) . ?
C3_111 C4_111 1.534(19) . ?
C3_111 B2_5 1.666(12) . ?
C3_111 H3_111 1.0000 . ?
C4_111 C9_111 1.478(17) . ?
C4_111 C5_111 1.557(19) . ?
C4_111 C8_111 1.558(17) . ?
C5_111 H5A_111 0.9900 . ?
C5_111 H5B_111 0.9900 . ?
C6_111 H6A_111 0.9800 . ?
C6_111 H6B_111 0.9800 . ?
C6_111 H6C_111 0.9800 . ?
C7_111 H7A_111 0.9800 . ?
C7_111 H7B_111 0.9800 . ?
C7_111 H7C_111 0.9800 . ?
C8_111 H8A_111 0.9800 . ?
C8_111 H8B_111 0.9800 . ?
C8_111 H8C_111 0.9800 . ?
C9_111 H9A_111 0.9800 . ?
C9_111 H9B_111 0.9800 . ?
C9_111 H9C_111 0.9800 . ?
C1_2 C6_2 1.426(11) . ?
C1_2 N2_2 1.486(15) . ?
C1_2 C5_2 1.535(11) . ?
C1_2 C7_2 1.656(8) . ?
N2_2 C1_11 1.418(11) . ?
N2_2 C3_2 1.526(8) . ?
C3_2 C4_2 1.561(8) . ?
C3_2 B2_6 1.647(3) . ?
C3_2 H3_2 1.0000 . ?
C4_2 C8_2 1.530(8) . ?
C4_2 C9_2 1.531(5) . ?
C4_2 C5_2 1.535(7) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
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 . ?
C1_22 C7_22 1.22(2) . ?
C1_22 N2_22 1.56(3) . ?
C1_22 C5_22 1.73(2) . ?
C1_22 C6_22 1.75(3) . ?
N2_22 C3_22 1.45(3) . ?
N2_22 C1_11 1.50(2) . ?
C3_22 C4_22 1.54(2) . ?
C3_22 B2_6 1.678(5) . ?
C3_22 H3_22 1.0000 . ?
C4_22 C9_22 1.525(17) . ?
C4_22 C5_22 1.542(18) . ?
C4_22 C8_22 1.550(16) . ?
C5_22 H5A_22 0.9900 . ?
C5_22 H5B_22 0.9900 . ?
C6_22 H6A_22 0.9800 . ?
C6_22 H6B_22 0.9800 . ?
C6_22 H6C_22 0.9800 . ?
C7_22 H7A_22 0.9800 . ?
C7_22 H7B_22 0.9800 . ?
C7_22 H7C_22 0.9800 . ?
C8_22 H8A_22 0.9800 . ?
C8_22 H8B_22 0.9800 . ?
C8_22 H8C_22 0.9800 . ?
C9_22 H9A_22 0.9800 . ?
C9_22 H9B_22 0.9800 . ?
C9_22 H9C_22 0.9800 . ?
C1_3 N2_3 1.5042(18) . ?
C1_3 C5_3 1.530(2) . ?
C1_3 C6_3 1.533(2) . ?
C1_3 C7_3 1.538(2) . ?
N2_3 C1_7 1.4372(18) . ?
N2_3 C3_3 1.4814(18) . ?
C3_3 C4_3 1.555(2) . ?
C3_3 B2_4 1.618(2) . ?
C3_3 H3_3 1.0000 . ?
C4_3 C8_3 1.520(2) . ?
C4_3 C9_3 1.527(2) . ?
C4_3 C5_3 1.540(2) . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5B_3 0.9900 . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
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 . ?
N1_4 B2_4 1.402(2) . ?
N1_4 C1_12 1.4211(19) . ?
N1_4 H1_4 0.8800 . ?
B2_4 C1_13 1.597(2) . ?
N1_5 B2_5 1.402(2) . ?
N1_5 C1_9 1.4180(19) . ?
N1_5 H1_5 0.8800 . ?
B2_5 C1_10 1.591(2) . ?
N1_6 B2_6 1.402(2) . ?
N1_6 C1_14 1.4173(19) . ?
N1_6 H1_6 0.8800 . ?
B2_6 C1_16 1.596(2) . ?
C1_7 C2_7 1.419(2) . ?
C1_7 C6_7 1.423(2) . ?
C2_7 C3_7 1.395(2) . ?
C2_7 C1_18 1.528(2) . ?
C3_7 C4_7 1.381(2) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.382(2) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.396(2) . ?
C5_7 H5_7 0.9500 . ?
C6_7 C1_21 1.525(2) . ?
C1_8 C2_8 1.421(2) . ?
C1_8 C6_8 1.424(2) . ?
C2_8 C3_8 1.396(2) . ?
C2_8 C1_17 1.525(2) . ?
C3_8 C4_8 1.380(2) . ?
C3_8 H3_8 0.9500 . ?
C4_8 C5_8 1.381(2) . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.394(2) . ?
C5_8 H5_8 0.9500 . ?
C6_8 C1_15 1.522(2) . ?
C1_9 C2_9 1.393(2) . ?
C1_9 C6_9 1.396(2) . ?
C2_9 C3_9 1.397(2) . ?
C2_9 H2_9 0.9500 . ?
C3_9 C4_9 1.384(2) . ?
C3_9 H3_9 0.9500 . ?
C4_9 C5_9 1.391(3) . ?
C4_9 C7_9 1.514(2) . ?
C5_9 C6_9 1.386(2) . ?
C5_9 H5_9 0.9500 . ?
C6_9 H6_9 0.9500 . ?
C7_9 H7A_9 0.9800 . ?
C7_9 H7B_9 0.9800 . ?
C7_9 H7C_9 0.9800 . ?
C1_10 C2_10 1.406(2) . ?
C1_10 C6_10 1.406(2) . ?
C2_10 C3_10 1.404(2) . ?
C2_10 C7_10 1.510(2) . ?
C3_10 C4_10 1.386(2) . ?
C3_10 C8_10 1.508(2) . ?
C4_10 C5_10 1.388(2) . ?
C4_10 H4_10 0.9500 . ?
C5_10 C6_10 1.403(2) . ?
C5_10 C9_10 1.505(2) . ?
C6_10 C10_10 1.509(2) . ?
C7_10 H7A_10 0.9800 . ?
C7_10 H7B_10 0.9800 . ?
C7_10 H7C_10 0.9800 . ?
C8_10 H8A_10 0.9800 . ?
C8_10 H8B_10 0.9800 . ?
C8_10 H8C_10 0.9800 . ?
C9_10 H9A_10 0.9800 . ?
C9_10 H9B_10 0.9800 . ?
C9_10 H9C_10 0.9800 . ?
C10_10 H10A_10 0.9800 . ?
C10_10 H10B_10 0.9800 . ?
C10_10 H10C_10 0.9800 . ?
C1_11 C6_11 1.421(2) . ?
C1_11 C2_11 1.423(2) . ?
C2_11 C3_11 1.398(2) . ?
C2_11 C1_20 1.518(2) . ?
C3_11 C4_11 1.379(3) . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.387(3) . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.398(2) . ?
C5_11 H5_11 0.9500 . ?
C6_11 C1_19 1.522(2) . ?
C1_12 C6_12 1.391(2) . ?
C1_12 C2_12 1.391(2) . ?
C2_12 C3_12 1.383(2) . ?
C2_12 H2_12 0.9500 . ?
C3_12 C4_12 1.389(3) . ?
C3_12 H3_12 0.9500 . ?
C4_12 C5_12 1.386(3) . ?
C4_12 C7_12 1.513(3) . ?
C5_12 C6_12 1.386(2) . ?
C5_12 H5_12 0.9500 . ?
C6_12 H6_12 0.9500 . ?
C7_12 H7A_12 0.9800 . ?
C7_12 H7B_12 0.9800 . ?
C7_12 H7C_12 0.9800 . ?
C1_13 C2_13 1.408(2) . ?
C1_13 C6_13 1.412(2) . ?
C2_13 C3_13 1.401(2) . ?
C2_13 C7_13 1.511(2) . ?
C3_13 C4_13 1.388(2) . ?
C3_13 C8_13 1.508(2) . ?
C4_13 C5_13 1.389(2) . ?
C4_13 H4_13 0.9500 . ?
C5_13 C6_13 1.402(2) . ?
C5_13 C9_13 1.508(2) . ?
C6_13 C10_13 1.509(2) . ?
C7_13 H7A_13 0.9800 . ?
C7_13 H7B_13 0.9800 . ?
C7_13 H7C_13 0.9800 . ?
C8_13 H8A_13 0.9800 . ?
C8_13 H8B_13 0.9800 . ?
C8_13 H8C_13 0.9800 . ?
C9_13 H9A_13 0.9800 . ?
C9_13 H9B_13 0.9800 . ?
C9_13 H9C_13 0.9800 . ?
C10_13 H10A_13 0.9800 . ?
C10_13 H10B_13 0.9800 . ?
C10_13 H10C_13 0.9800 . ?
C1_14 C6_14 1.393(2) . ?
C1_14 C2_14 1.396(2) . ?
C2_14 C3_14 1.390(2) . ?
C2_14 H2_14 0.9500 . ?
C3_14 C4_14 1.387(2) . ?
C3_14 H3_14 0.9500 . ?
C4_14 C5_14 1.386(2) . ?
C4_14 C7_14 1.510(2) . ?
C5_14 C6_14 1.386(2) . ?
C5_14 H5_14 0.9500 . ?
C6_14 H6_14 0.9500 . ?
C7_14 H7A_14 0.9800 . ?
C7_14 H7B_14 0.9800 . ?
C7_14 H7C_14 0.9800 . ?
C1_15 C3_15 1.534(2) . ?
C1_15 C2_15 1.535(2) . ?
C1_15 H1_15 1.0000 . ?
C2_15 H2A_15 0.9800 . ?
C2_15 H2B_15 0.9800 . ?
C2_15 H2C_15 0.9800 . ?
C3_15 H3A_15 0.9800 . ?
C3_15 H3B_15 0.9800 . ?
C3_15 H3C_15 0.9800 . ?
C1_16 C6_16 1.402(2) . ?
C1_16 C2_16 1.405(2) . ?
C2_16 C3_16 1.401(2) . ?
C2_16 C7_16 1.510(2) . ?
C3_16 C4_16 1.388(2) . ?
C3_16 C8_16 1.512(2) . ?
C4_16 C5_16 1.387(2) . ?
C4_16 H4_16 0.9500 . ?
C5_16 C6_16 1.407(2) . ?
C5_16 C9_16 1.502(2) . ?
C6_16 C10_16 1.502(2) . ?
C7_16 H7A_16 0.9800 . ?
C7_16 H7B_16 0.9800 . ?
C7_16 H7C_16 0.9800 . ?
C8_16 H8A_16 0.9800 . ?
C8_16 H8B_16 0.9800 . ?
C8_16 H8C_16 0.9800 . ?
C9_16 H9A_16 0.9800 . ?
C9_16 H9B_16 0.9800 . ?
C9_16 H9C_16 0.9800 . ?
C10_16 H10A_16 0.9800 . ?
C10_16 H10B_16 0.9800 . ?
C10_16 H10C_16 0.9800 . ?
C1_17 C2_17 1.534(2) . ?
C1_17 C3_17 1.538(2) . ?
C1_17 H1_17 1.0000 . ?
C2_17 H2A_17 0.9800 . ?
C2_17 H2B_17 0.9800 . ?
C2_17 H2C_17 0.9800 . ?
C3_17 H3A_17 0.9800 . ?
C3_17 H3B_17 0.9800 . ?
C3_17 H3C_17 0.9800 . ?
C1_18 C2_18 1.533(2) . ?
C1_18 C3_18 1.538(2) . ?
C1_18 H1_18 1.0000 . ?
C2_18 H2A_18 0.9800 . ?
C2_18 H2B_18 0.9800 . ?
C2_18 H2C_18 0.9800 . ?
C3_18 H3A_18 0.9800 . ?
C3_18 H3B_18 0.9800 . ?
C3_18 H3C_18 0.9800 . ?
C1_19 C2_19 1.534(2) . ?
C1_19 C3_19 1.539(2) . ?
C1_19 H1_19 1.0000 . ?
C2_19 H2A_19 0.9800 . ?
C2_19 H2B_19 0.9800 . ?
C2_19 H2C_19 0.9800 . ?
C3_19 H3A_19 0.9800 . ?
C3_19 H3B_19 0.9800 . ?
C3_19 H3C_19 0.9800 . ?
C1_20 C3_20 1.532(2) . ?
C1_20 C2_20 1.536(2) . ?
C1_20 H1_20 1.0000 . ?
C2_20 H2A_20 0.9800 . ?
C2_20 H2B_20 0.9800 . ?
C2_20 H2C_20 0.9800 . ?
C3_20 H3A_20 0.9800 . ?
C3_20 H3B_20 0.9800 . ?
C3_20 H3C_20 0.9800 . ?
C1_21 C2_21 1.535(2) . ?
C1_21 C3_21 1.535(2) . ?
C1_21 H1_21 1.0000 . ?
C2_21 H2A_21 0.9800 . ?
C2_21 H2B_21 0.9800 . ?
C2_21 H2C_21 0.9800 . ?
C3_21 H3A_21 0.9800 . ?
C3_21 H3B_21 0.9800 . ?
C3_21 H3C_21 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
N2_1 C1_1 C7_1 114.3(2) . . ?
N2_1 C1_1 C6_1 112.7(2) . . ?
C7_1 C1_1 C6_1 107.6(2) . . ?
N2_1 C1_1 C5_1 101.4(2) . . ?
C7_1 C1_1 C5_1 110.3(2) . . ?
C6_1 C1_1 C5_1 110.6(2) . . ?
C1_8 N2_1 C3_1 125.3(2) . . ?
C1_8 N2_1 C1_1 118.3(2) . . ?
C3_1 N2_1 C1_1 112.2(3) . . ?
N2_1 C3_1 C4_1 102.47(19) . . ?
N2_1 C3_1 B2_5 119.0(2) . . ?
C4_1 C3_1 B2_5 118.83(15) . . ?
N2_1 C3_1 H3_1 105.0 . . ?
C4_1 C3_1 H3_1 105.0 . . ?
B2_5 C3_1 H3_1 105.0 . . ?
C8_1 C4_1 C5_1 109.91(17) . . ?
C8_1 C4_1 C9_1 108.97(18) . . ?
C5_1 C4_1 C9_1 112.26(16) . . ?
C8_1 C4_1 C3_1 113.40(17) . . ?
C5_1 C4_1 C3_1 100.55(15) . . ?
C9_1 C4_1 C3_1 111.61(17) . . ?
C4_1 C5_1 C1_1 107.47(19) . . ?
C4_1 C5_1 H5A_1 110.2 . . ?
C1_1 C5_1 H5A_1 110.2 . . ?
C4_1 C5_1 H5B_1 110.2 . . ?
C1_1 C5_1 H5B_1 110.2 . . ?
H5A_1 C5_1 H5B_1 108.5 . . ?
C1_1 C6_1 H6A_1 109.5 . . ?
C1_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
C1_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
C1_1 C7_1 H7A_1 109.5 . . ?
C1_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C1_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C4_1 C8_1 H8A_1 109.5 . . ?
C4_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C4_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C4_1 C9_1 H9A_1 109.5 . . ?
C4_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C4_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C5_111 C1_111 N2_111 99(2) . . ?
C5_111 C1_111 C7_111 115.9(19) . . ?
N2_111 C1_111 C7_111 119(2) . . ?
C5_111 C1_111 C6_111 111.0(19) . . ?
N2_111 C1_111 C6_111 100.3(18) . . ?
C7_111 C1_111 C6_111 110.0(18) . . ?
C3_111 N2_111 C1_111 112(2) . . ?
C3_111 N2_111 C1_8 124(2) . . ?
C1_111 N2_111 C1_8 123.2(18) . . ?
N2_111 C3_111 C4_111 104.6(18) . . ?
N2_111 C3_111 B2_5 121.3(15) . . ?
C4_111 C3_111 B2_5 117.8(10) . . ?
N2_111 C3_111 H3_111 103.6 . . ?
C4_111 C3_111 H3_111 103.6 . . ?
B2_5 C3_111 H3_111 103.6 . . ?
C9_111 C4_111 C3_111 122.7(16) . . ?
C9_111 C4_111 C5_111 93.1(13) . . ?
C3_111 C4_111 C5_111 99.0(13) . . ?
C9_111 C4_111 C8_111 109.1(15) . . ?
C3_111 C4_111 C8_111 109.2(13) . . ?
C5_111 C4_111 C8_111 124.1(16) . . ?
C1_111 C5_111 C4_111 104.1(16) . . ?
C1_111 C5_111 H5A_111 110.9 . . ?
C4_111 C5_111 H5A_111 110.9 . . ?
C1_111 C5_111 H5B_111 110.9 . . ?
C4_111 C5_111 H5B_111 110.9 . . ?
H5A_111 C5_111 H5B_111 108.9 . . ?
C1_111 C6_111 H6A_111 109.5 . . ?
C1_111 C6_111 H6B_111 109.5 . . ?
H6A_111 C6_111 H6B_111 109.5 . . ?
C1_111 C6_111 H6C_111 109.5 . . ?
H6A_111 C6_111 H6C_111 109.5 . . ?
H6B_111 C6_111 H6C_111 109.5 . . ?
C1_111 C7_111 H7A_111 109.5 . . ?
C1_111 C7_111 H7B_111 109.5 . . ?
H7A_111 C7_111 H7B_111 109.5 . . ?
C1_111 C7_111 H7C_111 109.5 . . ?
H7A_111 C7_111 H7C_111 109.5 . . ?
H7B_111 C7_111 H7C_111 109.5 . . ?
C4_111 C8_111 H8A_111 109.5 . . ?
C4_111 C8_111 H8B_111 109.5 . . ?
H8A_111 C8_111 H8B_111 109.5 . . ?
C4_111 C8_111 H8C_111 109.5 . . ?
H8A_111 C8_111 H8C_111 109.5 . . ?
H8B_111 C8_111 H8C_111 109.5 . . ?
C4_111 C9_111 H9A_111 109.5 . . ?
C4_111 C9_111 H9B_111 109.5 . . ?
H9A_111 C9_111 H9B_111 109.5 . . ?
C4_111 C9_111 H9C_111 109.5 . . ?
H9A_111 C9_111 H9C_111 109.5 . . ?
H9B_111 C9_111 H9C_111 109.5 . . ?
C6_2 C1_2 N2_2 115.2(8) . . ?
C6_2 C1_2 C5_2 118.9(6) . . ?
N2_2 C1_2 C5_2 103.3(7) . . ?
C6_2 C1_2 C7_2 105.9(6) . . ?
N2_2 C1_2 C7_2 108.4(7) . . ?
C5_2 C1_2 C7_2 104.3(5) . . ?
C1_11 N2_2 C1_2 122.4(7) . . ?
C1_11 N2_2 C3_2 122.5(7) . . ?
C1_2 N2_2 C3_2 111.0(8) . . ?
N2_2 C3_2 C4_2 100.8(5) . . ?
N2_2 C3_2 B2_6 117.4(5) . . ?
C4_2 C3_2 B2_6 117.5(3) . . ?
N2_2 C3_2 H3_2 106.8 . . ?
C4_2 C3_2 H3_2 106.8 . . ?
B2_6 C3_2 H3_2 106.8 . . ?
C8_2 C4_2 C9_2 109.0(4) . . ?
C8_2 C4_2 C5_2 110.3(4) . . ?
C9_2 C4_2 C5_2 111.3(4) . . ?
C8_2 C4_2 C3_2 113.0(4) . . ?
C9_2 C4_2 C3_2 112.1(4) . . ?
C5_2 C4_2 C3_2 101.0(4) . . ?
C4_2 C5_2 C1_2 106.2(5) . . ?
C4_2 C5_2 H5A_2 110.5 . . ?
C1_2 C5_2 H5A_2 110.5 . . ?
C4_2 C5_2 H5B_2 110.5 . . ?
C1_2 C5_2 H5B_2 110.5 . . ?
H5A_2 C5_2 H5B_2 108.7 . . ?
C1_2 C6_2 H6A_2 109.5 . . ?
C1_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C1_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
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 . . ?
C4_2 C8_2 H8A_2 109.5 . . ?
C4_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C4_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C4_2 C9_2 H9A_2 109.5 . . ?
C4_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C4_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C7_22 C1_22 N2_22 128.7(18) . . ?
C7_22 C1_22 C5_22 117.4(18) . . ?
N2_22 C1_22 C5_22 92.8(15) . . ?
C7_22 C1_22 C6_22 110.8(16) . . ?
N2_22 C1_22 C6_22 107.0(17) . . ?
C5_22 C1_22 C6_22 93.6(10) . . ?
C3_22 N2_22 C1_11 127(2) . . ?
C3_22 N2_22 C1_22 118.9(19) . . ?
C1_11 N2_22 C1_22 109.5(17) . . ?
N2_22 C3_22 C4_22 101.8(13) . . ?
N2_22 C3_22 B2_6 110.7(10) . . ?
C4_22 C3_22 B2_6 117.6(7) . . ?
N2_22 C3_22 H3_22 108.8 . . ?
C4_22 C3_22 H3_22 108.8 . . ?
B2_6 C3_22 H3_22 108.8 . . ?
C9_22 C4_22 C5_22 111.0(11) . . ?
C9_22 C4_22 C3_22 113.8(10) . . ?
C5_22 C4_22 C3_22 101.6(11) . . ?
C9_22 C4_22 C8_22 108.8(12) . . ?
C5_22 C4_22 C8_22 110.2(9) . . ?
C3_22 C4_22 C8_22 111.2(10) . . ?
C4_22 C5_22 C1_22 105.2(10) . . ?
C4_22 C5_22 H5A_22 110.7 . . ?
C1_22 C5_22 H5A_22 110.7 . . ?
C4_22 C5_22 H5B_22 110.7 . . ?
C1_22 C5_22 H5B_22 110.7 . . ?
H5A_22 C5_22 H5B_22 108.8 . . ?
C1_22 C6_22 H6A_22 109.5 . . ?
C1_22 C6_22 H6B_22 109.5 . . ?
H6A_22 C6_22 H6B_22 109.5 . . ?
C1_22 C6_22 H6C_22 109.5 . . ?
H6A_22 C6_22 H6C_22 109.5 . . ?
H6B_22 C6_22 H6C_22 109.5 . . ?
C1_22 C7_22 H7A_22 109.5 . . ?
C1_22 C7_22 H7B_22 109.5 . . ?
H7A_22 C7_22 H7B_22 109.5 . . ?
C1_22 C7_22 H7C_22 109.5 . . ?
H7A_22 C7_22 H7C_22 109.5 . . ?
H7B_22 C7_22 H7C_22 109.5 . . ?
C4_22 C8_22 H8A_22 109.5 . . ?
C4_22 C8_22 H8B_22 109.5 . . ?
H8A_22 C8_22 H8B_22 109.5 . . ?
C4_22 C8_22 H8C_22 109.5 . . ?
H8A_22 C8_22 H8C_22 109.5 . . ?
H8B_22 C8_22 H8C_22 109.5 . . ?
C4_22 C9_22 H9A_22 109.5 . . ?
C4_22 C9_22 H9B_22 109.5 . . ?
H9A_22 C9_22 H9B_22 109.5 . . ?
C4_22 C9_22 H9C_22 109.5 . . ?
H9A_22 C9_22 H9C_22 109.5 . . ?
H9B_22 C9_22 H9C_22 109.5 . . ?
N2_3 C1_3 C5_3 102.07(11) . . ?
N2_3 C1_3 C6_3 111.33(12) . . ?
C5_3 C1_3 C6_3 111.32(13) . . ?
N2_3 C1_3 C7_3 114.93(12) . . ?
C5_3 C1_3 C7_3 110.42(13) . . ?
C6_3 C1_3 C7_3 106.83(12) . . ?
C1_7 N2_3 C3_3 123.26(11) . . ?
C1_7 N2_3 C1_3 119.22(11) . . ?
C3_3 N2_3 C1_3 111.46(11) . . ?
N2_3 C3_3 C4_3 101.93(12) . . ?
N2_3 C3_3 B2_4 118.91(13) . . ?
C4_3 C3_3 B2_4 118.24(13) . . ?
N2_3 C3_3 H3_3 105.5 . . ?
C4_3 C3_3 H3_3 105.5 . . ?
B2_4 C3_3 H3_3 105.5 . . ?
C8_3 C4_3 C9_3 109.49(13) . . ?
C8_3 C4_3 C5_3 109.57(13) . . ?
C9_3 C4_3 C5_3 111.97(13) . . ?
C8_3 C4_3 C3_3 112.81(13) . . ?
C9_3 C4_3 C3_3 112.39(13) . . ?
C5_3 C4_3 C3_3 100.35(12) . . ?
C1_3 C5_3 C4_3 107.64(12) . . ?
C1_3 C5_3 H5A_3 110.2 . . ?
C4_3 C5_3 H5A_3 110.2 . . ?
C1_3 C5_3 H5B_3 110.2 . . ?
C4_3 C5_3 H5B_3 110.2 . . ?
H5A_3 C5_3 H5B_3 108.5 . . ?
C1_3 C6_3 H6A_3 109.5 . . ?
C1_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
C1_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
C1_3 C7_3 H7A_3 109.5 . . ?
C1_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C1_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C4_3 C8_3 H8A_3 109.5 . . ?
C4_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C4_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C4_3 C9_3 H9A_3 109.5 . . ?
C4_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C4_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
B2_4 N1_4 C1_12 135.40(13) . . ?
B2_4 N1_4 H1_4 112.3 . . ?
C1_12 N1_4 H1_4 112.3 . . ?
N1_4 B2_4 C1_13 118.10(13) . . ?
N1_4 B2_4 C3_3 116.97(13) . . ?
C1_13 B2_4 C3_3 124.48(13) . . ?
B2_5 N1_5 C1_9 135.54(13) . . ?
B2_5 N1_5 H1_5 112.2 . . ?
C1_9 N1_5 H1_5 112.2 . . ?
N1_5 B2_5 C1_10 119.20(14) . . ?
N1_5 B2_5 C3_1 116.27(14) . . ?
C1_10 B2_5 C3_1 123.95(14) . . ?
N1_5 B2_5 C3_111 116.8(4) . . ?
C1_10 B2_5 C3_111 117.6(4) . . ?
B2_6 N1_6 C1_14 136.26(13) . . ?
B2_6 N1_6 H1_6 111.9 . . ?
C1_14 N1_6 H1_6 111.9 . . ?
N1_6 B2_6 C1_16 118.72(14) . . ?
N1_6 B2_6 C3_2 115.39(15) . . ?
C1_16 B2_6 C3_2 124.39(15) . . ?
N1_6 B2_6 C3_22 116.5(2) . . ?
C1_16 B2_6 C3_22 119.0(2) . . ?
C2_7 C1_7 C6_7 118.59(13) . . ?
C2_7 C1_7 N2_3 122.56(13) . . ?
C6_7 C1_7 N2_3 118.79(13) . . ?
C3_7 C2_7 C1_7 119.50(14) . . ?
C3_7 C2_7 C1_18 116.97(14) . . ?
C1_7 C2_7 C1_18 123.49(13) . . ?
C4_7 C3_7 C2_7 121.70(15) . . ?
C4_7 C3_7 H3_7 119.1 . . ?
C2_7 C3_7 H3_7 119.1 . . ?
C3_7 C4_7 C5_7 119.13(15) . . ?
C3_7 C4_7 H4_7 120.4 . . ?
C5_7 C4_7 H4_7 120.4 . . ?
C4_7 C5_7 C6_7 121.64(15) . . ?
C4_7 C5_7 H5_7 119.2 . . ?
C6_7 C5_7 H5_7 119.2 . . ?
C5_7 C6_7 C1_7 119.40(14) . . ?
C5_7 C6_7 C1_21 117.07(14) . . ?
C1_7 C6_7 C1_21 123.35(13) . . ?
C2_8 C1_8 C6_8 118.61(13) . . ?
C2_8 C1_8 N2_1 120.05(17) . . ?
C6_8 C1_8 N2_1 121.29(17) . . ?
C2_8 C1_8 N2_111 111.8(14) . . ?
C6_8 C1_8 N2_111 129.6(14) . . ?
C3_8 C2_8 C1_8 119.41(14) . . ?
C3_8 C2_8 C1_17 116.76(14) . . ?
C1_8 C2_8 C1_17 123.64(13) . . ?
C4_8 C3_8 C2_8 121.67(15) . . ?
C4_8 C3_8 H3_8 119.2 . . ?
C2_8 C3_8 H3_8 119.2 . . ?
C3_8 C4_8 C5_8 119.17(15) . . ?
C3_8 C4_8 H4_8 120.4 . . ?
C5_8 C4_8 H4_8 120.4 . . ?
C4_8 C5_8 C6_8 121.86(15) . . ?
C4_8 C5_8 H5_8 119.1 . . ?
C6_8 C5_8 H5_8 119.1 . . ?
C5_8 C6_8 C1_8 119.26(14) . . ?
C5_8 C6_8 C1_15 116.87(13) . . ?
C1_8 C6_8 C1_15 123.82(13) . . ?
C2_9 C1_9 C6_9 118.24(15) . . ?
C2_9 C1_9 N1_5 124.94(14) . . ?
C6_9 C1_9 N1_5 116.82(14) . . ?
C1_9 C2_9 C3_9 119.79(15) . . ?
C1_9 C2_9 H2_9 120.1 . . ?
C3_9 C2_9 H2_9 120.1 . . ?
C4_9 C3_9 C2_9 122.29(15) . . ?
C4_9 C3_9 H3_9 118.9 . . ?
C2_9 C3_9 H3_9 118.9 . . ?
C3_9 C4_9 C5_9 117.36(15) . . ?
C3_9 C4_9 C7_9 121.22(16) . . ?
C5_9 C4_9 C7_9 121.40(17) . . ?
C6_9 C5_9 C4_9 121.30(16) . . ?
C6_9 C5_9 H5_9 119.3 . . ?
C4_9 C5_9 H5_9 119.3 . . ?
C5_9 C6_9 C1_9 121.01(16) . . ?
C5_9 C6_9 H6_9 119.5 . . ?
C1_9 C6_9 H6_9 119.5 . . ?
C4_9 C7_9 H7A_9 109.5 . . ?
C4_9 C7_9 H7B_9 109.5 . . ?
H7A_9 C7_9 H7B_9 109.5 . . ?
C4_9 C7_9 H7C_9 109.5 . . ?
H7A_9 C7_9 H7C_9 109.5 . . ?
H7B_9 C7_9 H7C_9 109.5 . . ?
C2_10 C1_10 C6_10 119.50(14) . . ?
C2_10 C1_10 B2_5 120.44(13) . . ?
C6_10 C1_10 B2_5 119.80(13) . . ?
C3_10 C2_10 C1_10 120.28(14) . . ?
C3_10 C2_10 C7_10 119.00(14) . . ?
C1_10 C2_10 C7_10 120.72(13) . . ?
C4_10 C3_10 C2_10 118.74(14) . . ?
C4_10 C3_10 C8_10 120.17(14) . . ?
C2_10 C3_10 C8_10 121.09(15) . . ?
C3_10 C4_10 C5_10 122.45(14) . . ?
C3_10 C4_10 H4_10 118.8 . . ?
C5_10 C4_10 H4_10 118.8 . . ?
C4_10 C5_10 C6_10 118.74(14) . . ?
C4_10 C5_10 C9_10 120.64(15) . . ?
C6_10 C5_10 C9_10 120.61(15) . . ?
C5_10 C6_10 C1_10 120.29(14) . . ?
C5_10 C6_10 C10_10 118.85(15) . . ?
C1_10 C6_10 C10_10 120.79(14) . . ?
C2_10 C7_10 H7A_10 109.5 . . ?
C2_10 C7_10 H7B_10 109.5 . . ?
H7A_10 C7_10 H7B_10 109.5 . . ?
C2_10 C7_10 H7C_10 109.5 . . ?
H7A_10 C7_10 H7C_10 109.5 . . ?
H7B_10 C7_10 H7C_10 109.5 . . ?
C3_10 C8_10 H8A_10 109.5 . . ?
C3_10 C8_10 H8B_10 109.5 . . ?
H8A_10 C8_10 H8B_10 109.5 . . ?
C3_10 C8_10 H8C_10 109.5 . . ?
H8A_10 C8_10 H8C_10 109.5 . . ?
H8B_10 C8_10 H8C_10 109.5 . . ?
C5_10 C9_10 H9A_10 109.5 . . ?
C5_10 C9_10 H9B_10 109.5 . . ?
H9A_10 C9_10 H9B_10 109.5 . . ?
C5_10 C9_10 H9C_10 109.5 . . ?
H9A_10 C9_10 H9C_10 109.5 . . ?
H9B_10 C9_10 H9C_10 109.5 . . ?
C6_10 C10_10 H10A_10 109.5 . . ?
C6_10 C10_10 H10B_10 109.5 . . ?
H10A_10 C10_10 H10B_10 109.5 . . ?
C6_10 C10_10 H10C_10 109.5 . . ?
H10A_10 C10_10 H10C_10 109.5 . . ?
H10B_10 C10_10 H10C_10 109.5 . . ?
N2_2 C1_11 C6_11 122.0(6) . . ?
N2_2 C1_11 C2_11 118.9(6) . . ?
C6_11 C1_11 C2_11 119.09(14) . . ?
C6_11 C1_11 N2_22 120.1(12) . . ?
C2_11 C1_11 N2_22 120.5(12) . . ?
C3_11 C2_11 C1_11 119.20(15) . . ?
C3_11 C2_11 C1_20 117.16(15) . . ?
C1_11 C2_11 C1_20 123.54(14) . . ?
C4_11 C3_11 C2_11 121.59(16) . . ?
C4_11 C3_11 H3_11 119.2 . . ?
C2_11 C3_11 H3_11 119.2 . . ?
C3_11 C4_11 C5_11 119.42(15) . . ?
C3_11 C4_11 H4_11 120.3 . . ?
C5_11 C4_11 H4_11 120.3 . . ?
C4_11 C5_11 C6_11 121.58(16) . . ?
C4_11 C5_11 H5_11 119.2 . . ?
C6_11 C5_11 H5_11 119.2 . . ?
C5_11 C6_11 C1_11 119.08(15) . . ?
C5_11 C6_11 C1_19 116.95(15) . . ?
C1_11 C6_11 C1_19 123.87(14) . . ?
C6_12 C1_12 C2_12 118.16(15) . . ?
C6_12 C1_12 N1_4 124.77(14) . . ?
C2_12 C1_12 N1_4 117.06(14) . . ?
C3_12 C2_12 C1_12 121.25(16) . . ?
C3_12 C2_12 H2_12 119.4 . . ?
C1_12 C2_12 H2_12 119.4 . . ?
C2_12 C3_12 C4_12 120.99(17) . . ?
C2_12 C3_12 H3_12 119.5 . . ?
C4_12 C3_12 H3_12 119.5 . . ?
C5_12 C4_12 C3_12 117.39(16) . . ?
C5_12 C4_12 C7_12 121.35(18) . . ?
C3_12 C4_12 C7_12 121.26(18) . . ?
C4_12 C5_12 C6_12 122.28(16) . . ?
C4_12 C5_12 H5_12 118.9 . . ?
C6_12 C5_12 H5_12 118.9 . . ?
C5_12 C6_12 C1_12 119.93(16) . . ?
C5_12 C6_12 H6_12 120.0 . . ?
C1_12 C6_12 H6_12 120.0 . . ?
C4_12 C7_12 H7A_12 109.5 . . ?
C4_12 C7_12 H7B_12 109.5 . . ?
H7A_12 C7_12 H7B_12 109.5 . . ?
C4_12 C7_12 H7C_12 109.5 . . ?
H7A_12 C7_12 H7C_12 109.5 . . ?
H7B_12 C7_12 H7C_12 109.5 . . ?
C2_13 C1_13 C6_13 119.46(13) . . ?
C2_13 C1_13 B2_4 120.48(13) . . ?
C6_13 C1_13 B2_4 119.52(13) . . ?
C3_13 C2_13 C1_13 120.14(14) . . ?
C3_13 C2_13 C7_13 118.50(14) . . ?
C1_13 C2_13 C7_13 121.32(13) . . ?
C4_13 C3_13 C2_13 119.08(14) . . ?
C4_13 C3_13 C8_13 119.98(14) . . ?
C2_13 C3_13 C8_13 120.93(15) . . ?
C3_13 C4_13 C5_13 122.29(14) . . ?
C3_13 C4_13 H4_13 118.9 . . ?
C5_13 C4_13 H4_13 118.9 . . ?
C4_13 C5_13 C6_13 118.73(15) . . ?
C4_13 C5_13 C9_13 120.36(15) . . ?
C6_13 C5_13 C9_13 120.87(16) . . ?
C5_13 C6_13 C1_13 120.29(14) . . ?
C5_13 C6_13 C10_13 118.67(14) . . ?
C1_13 C6_13 C10_13 120.96(14) . . ?
C2_13 C7_13 H7A_13 109.5 . . ?
C2_13 C7_13 H7B_13 109.5 . . ?
H7A_13 C7_13 H7B_13 109.5 . . ?
C2_13 C7_13 H7C_13 109.5 . . ?
H7A_13 C7_13 H7C_13 109.5 . . ?
H7B_13 C7_13 H7C_13 109.5 . . ?
C3_13 C8_13 H8A_13 109.5 . . ?
C3_13 C8_13 H8B_13 109.5 . . ?
H8A_13 C8_13 H8B_13 109.5 . . ?
C3_13 C8_13 H8C_13 109.5 . . ?
H8A_13 C8_13 H8C_13 109.5 . . ?
H8B_13 C8_13 H8C_13 109.5 . . ?
C5_13 C9_13 H9A_13 109.5 . . ?
C5_13 C9_13 H9B_13 109.5 . . ?
H9A_13 C9_13 H9B_13 109.5 . . ?
C5_13 C9_13 H9C_13 109.5 . . ?
H9A_13 C9_13 H9C_13 109.5 . . ?
H9B_13 C9_13 H9C_13 109.5 . . ?
C6_13 C10_13 H10A_13 109.5 . . ?
C6_13 C10_13 H10B_13 109.5 . . ?
H10A_13 C10_13 H10B_13 109.5 . . ?
C6_13 C10_13 H10C_13 109.5 . . ?
H10A_13 C10_13 H10C_13 109.5 . . ?
H10B_13 C10_13 H10C_13 109.5 . . ?
C6_14 C1_14 C2_14 118.09(14) . . ?
C6_14 C1_14 N1_6 116.62(13) . . ?
C2_14 C1_14 N1_6 125.29(14) . . ?
C3_14 C2_14 C1_14 119.71(15) . . ?
C3_14 C2_14 H2_14 120.1 . . ?
C1_14 C2_14 H2_14 120.1 . . ?
C4_14 C3_14 C2_14 122.52(15) . . ?
C4_14 C3_14 H3_14 118.7 . . ?
C2_14 C3_14 H3_14 118.7 . . ?
C5_14 C4_14 C3_14 117.15(15) . . ?
C5_14 C4_14 C7_14 121.34(16) . . ?
C3_14 C4_14 C7_14 121.48(15) . . ?
C4_14 C5_14 C6_14 121.33(16) . . ?
C4_14 C5_14 H5_14 119.3 . . ?
C6_14 C5_14 H5_14 119.3 . . ?
C5_14 C6_14 C1_14 121.17(15) . . ?
C5_14 C6_14 H6_14 119.4 . . ?
C1_14 C6_14 H6_14 119.4 . . ?
C4_14 C7_14 H7A_14 109.5 . . ?
C4_14 C7_14 H7B_14 109.5 . . ?
H7A_14 C7_14 H7B_14 109.5 . . ?
C4_14 C7_14 H7C_14 109.5 . . ?
H7A_14 C7_14 H7C_14 109.5 . . ?
H7B_14 C7_14 H7C_14 109.5 . . ?
C6_8 C1_15 C3_15 110.84(13) . . ?
C6_8 C1_15 C2_15 112.14(13) . . ?
C3_15 C1_15 C2_15 109.60(13) . . ?
C6_8 C1_15 H1_15 108.0 . . ?
C3_15 C1_15 H1_15 108.0 . . ?
C2_15 C1_15 H1_15 108.0 . . ?
C1_15 C2_15 H2A_15 109.5 . . ?
C1_15 C2_15 H2B_15 109.5 . . ?
H2A_15 C2_15 H2B_15 109.5 . . ?
C1_15 C2_15 H2C_15 109.5 . . ?
H2A_15 C2_15 H2C_15 109.5 . . ?
H2B_15 C2_15 H2C_15 109.5 . . ?
C1_15 C3_15 H3A_15 109.5 . . ?
C1_15 C3_15 H3B_15 109.5 . . ?
H3A_15 C3_15 H3B_15 109.5 . . ?
C1_15 C3_15 H3C_15 109.5 . . ?
H3A_15 C3_15 H3C_15 109.5 . . ?
H3B_15 C3_15 H3C_15 109.5 . . ?
C6_16 C1_16 C2_16 119.56(13) . . ?
C6_16 C1_16 B2_6 120.43(14) . . ?
C2_16 C1_16 B2_6 119.53(14) . . ?
C3_16 C2_16 C1_16 120.45(14) . . ?
C3_16 C2_16 C7_16 119.03(14) . . ?
C1_16 C2_16 C7_16 120.49(14) . . ?
C4_16 C3_16 C2_16 118.62(14) . . ?
C4_16 C3_16 C8_16 119.83(14) . . ?
C2_16 C3_16 C8_16 121.53(15) . . ?
C5_16 C4_16 C3_16 122.50(14) . . ?
C5_16 C4_16 H4_16 118.7 . . ?
C3_16 C4_16 H4_16 118.7 . . ?
C4_16 C5_16 C6_16 118.59(14) . . ?
C4_16 C5_16 C9_16 120.20(15) . . ?
C6_16 C5_16 C9_16 121.18(16) . . ?
C1_16 C6_16 C5_16 120.27(14) . . ?
C1_16 C6_16 C10_16 121.05(15) . . ?
C5_16 C6_16 C10_16 118.58(16) . . ?
C2_16 C7_16 H7A_16 109.5 . . ?
C2_16 C7_16 H7B_16 109.5 . . ?
H7A_16 C7_16 H7B_16 109.5 . . ?
C2_16 C7_16 H7C_16 109.5 . . ?
H7A_16 C7_16 H7C_16 109.5 . . ?
H7B_16 C7_16 H7C_16 109.5 . . ?
C3_16 C8_16 H8A_16 109.5 . . ?
C3_16 C8_16 H8B_16 109.5 . . ?
H8A_16 C8_16 H8B_16 109.5 . . ?
C3_16 C8_16 H8C_16 109.5 . . ?
H8A_16 C8_16 H8C_16 109.5 . . ?
H8B_16 C8_16 H8C_16 109.5 . . ?
C5_16 C9_16 H9A_16 109.5 . . ?
C5_16 C9_16 H9B_16 109.5 . . ?
H9A_16 C9_16 H9B_16 109.5 . . ?
C5_16 C9_16 H9C_16 109.5 . . ?
H9A_16 C9_16 H9C_16 109.5 . . ?
H9B_16 C9_16 H9C_16 109.5 . . ?
C6_16 C10_16 H10A_16 109.5 . . ?
C6_16 C10_16 H10B_16 109.5 . . ?
H10A_16 C10_16 H10B_16 109.5 . . ?
C6_16 C10_16 H10C_16 109.5 . . ?
H10A_16 C10_16 H10C_16 109.5 . . ?
H10B_16 C10_16 H10C_16 109.5 . . ?
C2_8 C1_17 C2_17 112.49(12) . . ?
C2_8 C1_17 C3_17 110.15(13) . . ?
C2_17 C1_17 C3_17 108.75(13) . . ?
C2_8 C1_17 H1_17 108.5 . . ?
C2_17 C1_17 H1_17 108.5 . . ?
C3_17 C1_17 H1_17 108.5 . . ?
C1_17 C2_17 H2A_17 109.5 . . ?
C1_17 C2_17 H2B_17 109.5 . . ?
H2A_17 C2_17 H2B_17 109.5 . . ?
C1_17 C2_17 H2C_17 109.5 . . ?
H2A_17 C2_17 H2C_17 109.5 . . ?
H2B_17 C2_17 H2C_17 109.5 . . ?
C1_17 C3_17 H3A_17 109.5 . . ?
C1_17 C3_17 H3B_17 109.5 . . ?
H3A_17 C3_17 H3B_17 109.5 . . ?
C1_17 C3_17 H3C_17 109.5 . . ?
H3A_17 C3_17 H3C_17 109.5 . . ?
H3B_17 C3_17 H3C_17 109.5 . . ?
C2_7 C1_18 C2_18 111.17(13) . . ?
C2_7 C1_18 C3_18 111.98(12) . . ?
C2_18 C1_18 C3_18 109.62(13) . . ?
C2_7 C1_18 H1_18 108.0 . . ?
C2_18 C1_18 H1_18 108.0 . . ?
C3_18 C1_18 H1_18 108.0 . . ?
C1_18 C2_18 H2A_18 109.5 . . ?
C1_18 C2_18 H2B_18 109.5 . . ?
H2A_18 C2_18 H2B_18 109.5 . . ?
C1_18 C2_18 H2C_18 109.5 . . ?
H2A_18 C2_18 H2C_18 109.5 . . ?
H2B_18 C2_18 H2C_18 109.5 . . ?
C1_18 C3_18 H3A_18 109.5 . . ?
C1_18 C3_18 H3B_18 109.5 . . ?
H3A_18 C3_18 H3B_18 109.5 . . ?
C1_18 C3_18 H3C_18 109.5 . . ?
H3A_18 C3_18 H3C_18 109.5 . . ?
H3B_18 C3_18 H3C_18 109.5 . . ?
C6_11 C1_19 C2_19 110.77(14) . . ?
C6_11 C1_19 C3_19 112.27(13) . . ?
C2_19 C1_19 C3_19 109.35(14) . . ?
C6_11 C1_19 H1_19 108.1 . . ?
C2_19 C1_19 H1_19 108.1 . . ?
C3_19 C1_19 H1_19 108.1 . . ?
C1_19 C2_19 H2A_19 109.5 . . ?
C1_19 C2_19 H2B_19 109.5 . . ?
H2A_19 C2_19 H2B_19 109.5 . . ?
C1_19 C2_19 H2C_19 109.5 . . ?
H2A_19 C2_19 H2C_19 109.5 . . ?
H2B_19 C2_19 H2C_19 109.5 . . ?
C1_19 C3_19 H3A_19 109.5 . . ?
C1_19 C3_19 H3B_19 109.5 . . ?
H3A_19 C3_19 H3B_19 109.5 . . ?
C1_19 C3_19 H3C_19 109.5 . . ?
H3A_19 C3_19 H3C_19 109.5 . . ?
H3B_19 C3_19 H3C_19 109.5 . . ?
C2_11 C1_20 C3_20 112.63(13) . . ?
C2_11 C1_20 C2_20 110.66(13) . . ?
C3_20 C1_20 C2_20 108.45(14) . . ?
C2_11 C1_20 H1_20 108.3 . . ?
C3_20 C1_20 H1_20 108.3 . . ?
C2_20 C1_20 H1_20 108.3 . . ?
C1_20 C2_20 H2A_20 109.5 . . ?
C1_20 C2_20 H2B_20 109.5 . . ?
H2A_20 C2_20 H2B_20 109.5 . . ?
C1_20 C2_20 H2C_20 109.5 . . ?
H2A_20 C2_20 H2C_20 109.5 . . ?
H2B_20 C2_20 H2C_20 109.5 . . ?
C1_20 C3_20 H3A_20 109.5 . . ?
C1_20 C3_20 H3B_20 109.5 . . ?
H3A_20 C3_20 H3B_20 109.5 . . ?
C1_20 C3_20 H3C_20 109.5 . . ?
H3A_20 C3_20 H3C_20 109.5 . . ?
H3B_20 C3_20 H3C_20 109.5 . . ?
C6_7 C1_21 C2_21 110.25(13) . . ?
C6_7 C1_21 C3_21 112.23(12) . . ?
C2_21 C1_21 C3_21 108.94(13) . . ?
C6_7 C1_21 H1_21 108.4 . . ?
C2_21 C1_21 H1_21 108.4 . . ?
C3_21 C1_21 H1_21 108.4 . . ?
C1_21 C2_21 H2A_21 109.5 . . ?
C1_21 C2_21 H2B_21 109.5 . . ?
H2A_21 C2_21 H2B_21 109.5 . . ?
C1_21 C2_21 H2C_21 109.5 . . ?
H2A_21 C2_21 H2C_21 109.5 . . ?
H2B_21 C2_21 H2C_21 109.5 . . ?
C1_21 C3_21 H3A_21 109.5 . . ?
C1_21 C3_21 H3B_21 109.5 . . ?
H3A_21 C3_21 H3B_21 109.5 . . ?
C1_21 C3_21 H3C_21 109.5 . . ?
H3A_21 C3_21 H3C_21 109.5 . . ?
H3B_21 C3_21 H3C_21 109.5 . . ?

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
C7_1 C1_1 N2_1 C1_8 44.6(3) . . . . ?
C6_1 C1_1 N2_1 C1_8 -78.6(3) . . . . ?
C5_1 C1_1 N2_1 C1_8 163.2(2) . . . . ?
C7_1 C1_1 N2_1 C3_1 -113.7(2) . . . . ?
C6_1 C1_1 N2_1 C3_1 123.1(2) . . . . ?
C5_1 C1_1 N2_1 C3_1 4.9(3) . . . . ?
C1_8 N2_1 C3_1 C4_1 175.8(2) . . . . ?
C1_1 N2_1 C3_1 C4_1 -27.7(3) . . . . ?
C1_8 N2_1 C3_1 B2_5 42.3(3) . . . . ?
C1_1 N2_1 C3_1 B2_5 -161.13(19) . . . . ?
N2_1 C3_1 C4_1 C8_1 155.4(2) . . . . ?
B2_5 C3_1 C4_1 C8_1 -71.1(2) . . . . ?
N2_1 C3_1 C4_1 C5_1 38.1(2) . . . . ?
B2_5 C3_1 C4_1 C5_1 171.69(14) . . . . ?
N2_1 C3_1 C4_1 C9_1 -81.1(2) . . . . ?
B2_5 C3_1 C4_1 C9_1 52.5(2) . . . . ?
C8_1 C4_1 C5_1 C1_1 -156.77(19) . . . . ?
C9_1 C4_1 C5_1 C1_1 81.8(2) . . . . ?
C3_1 C4_1 C5_1 C1_1 -36.96(19) . . . . ?
N2_1 C1_1 C5_1 C4_1 20.8(2) . . . . ?
C7_1 C1_1 C5_1 C4_1 142.2(2) . . . . ?
C6_1 C1_1 C5_1 C4_1 -98.9(2) . . . . ?
C5_111 C1_111 N2_111 C3_111 22(3) . . . . ?
C7_111 C1_111 N2_111 C3_111 -105(2) . . . . ?
C6_111 C1_111 N2_111 C3_111 135(2) . . . . ?
C5_111 C1_111 N2_111 C1_8 -169(2) . . . . ?
C7_111 C1_111 N2_111 C1_8 64(3) . . . . ?
C6_111 C1_111 N2_111 C1_8 -56(3) . . . . ?
C1_111 N2_111 C3_111 C4_111 6(3) . . . . ?
C1_8 N2_111 C3_111 C4_111 -162(2) . . . . ?
C1_111 N2_111 C3_111 B2_5 142.6(17) . . . . ?
C1_8 N2_111 C3_111 B2_5 -26(4) . . . . ?
N2_111 C3_111 C4_111 C9_111 -130(2) . . . . ?
B2_5 C3_111 C4_111 C9_111 91.7(17) . . . . ?
N2_111 C3_111 C4_111 C5_111 -30.8(19) . . . . ?
B2_5 C3_111 C4_111 C5_111 -168.8(10) . . . . ?
N2_111 C3_111 C4_111 C8_111 100(2) . . . . ?
B2_5 C3_111 C4_111 C8_111 -37.8(18) . . . . ?
N2_111 C1_111 C5_111 C4_111 -41(2) . . . . ?
C7_111 C1_111 C5_111 C4_111 88(2) . . . . ?
C6_111 C1_111 C5_111 C4_111 -146.1(19) . . . . ?
C9_111 C4_111 C5_111 C1_111 169.6(15) . . . . ?
C3_111 C4_111 C5_111 C1_111 45.8(17) . . . . ?
C8_111 C4_111 C5_111 C1_111 -75(2) . . . . ?
C6_2 C1_2 N2_2 C1_11 -67.4(13) . . . . ?
C5_2 C1_2 N2_2 C1_11 161.2(9) . . . . ?
C7_2 C1_2 N2_2 C1_11 50.9(12) . . . . ?
C6_2 C1_2 N2_2 C3_2 134.8(7) . . . . ?
C5_2 C1_2 N2_2 C3_2 3.4(10) . . . . ?
C7_2 C1_2 N2_2 C3_2 -106.8(9) . . . . ?
C1_11 N2_2 C3_2 C4_2 174.7(9) . . . . ?
C1_2 N2_2 C3_2 C4_2 -27.5(9) . . . . ?
C1_11 N2_2 C3_2 B2_6 45.8(12) . . . . ?
C1_2 N2_2 C3_2 B2_6 -156.4(6) . . . . ?
N2_2 C3_2 C4_2 C8_2 157.4(6) . . . . ?
B2_6 C3_2 C4_2 C8_2 -73.7(4) . . . . ?
N2_2 C3_2 C4_2 C9_2 -78.9(7) . . . . ?
B2_6 C3_2 C4_2 C9_2 50.0(5) . . . . ?
N2_2 C3_2 C4_2 C5_2 39.7(6) . . . . ?
B2_6 C3_2 C4_2 C5_2 168.5(2) . . . . ?
C8_2 C4_2 C5_2 C1_2 -159.6(4) . . . . ?
C9_2 C4_2 C5_2 C1_2 79.4(6) . . . . ?
C3_2 C4_2 C5_2 C1_2 -39.8(5) . . . . ?
C6_2 C1_2 C5_2 C4_2 -106.1(7) . . . . ?
N2_2 C1_2 C5_2 C4_2 23.0(7) . . . . ?
C7_2 C1_2 C5_2 C4_2 136.3(5) . . . . ?
C7_22 C1_22 N2_22 C3_22 -129(3) . . . . ?
C5_22 C1_22 N2_22 C3_22 0(2) . . . . ?
C6_22 C1_22 N2_22 C3_22 95(2) . . . . ?
C7_22 C1_22 N2_22 C1_11 72(3) . . . . ?
C5_22 C1_22 N2_22 C1_11 -158.7(17) . . . . ?
C6_22 C1_22 N2_22 C1_11 -64(2) . . . . ?
C1_11 N2_22 C3_22 C4_22 -179(2) . . . . ?
C1_22 N2_22 C3_22 C4_22 26(2) . . . . ?
C1_11 N2_22 C3_22 B2_6 -54(2) . . . . ?
C1_22 N2_22 C3_22 B2_6 151.8(16) . . . . ?
N2_22 C3_22 C4_22 C9_22 -160.9(14) . . . . ?
B2_6 C3_22 C4_22 C9_22 78.1(11) . . . . ?
N2_22 C3_22 C4_22 C5_22 -41.5(13) . . . . ?
B2_6 C3_22 C4_22 C5_22 -162.5(5) . . . . ?
N2_22 C3_22 C4_22 C8_22 75.8(14) . . . . ?
B2_6 C3_22 C4_22 C8_22 -45.2(12) . . . . ?
C9_22 C4_22 C5_22 C1_22 164.6(11) . . . . ?
C3_22 C4_22 C5_22 C1_22 43.2(11) . . . . ?
C8_22 C4_22 C5_22 C1_22 -74.8(14) . . . . ?
C7_22 C1_22 C5_22 C4_22 110.6(17) . . . . ?
N2_22 C1_22 C5_22 C4_22 -26.4(15) . . . . ?
C6_22 C1_22 C5_22 C4_22 -133.6(11) . . . . ?
C5_3 C1_3 N2_3 C1_7 161.43(13) . . . . ?
C6_3 C1_3 N2_3 C1_7 -79.72(16) . . . . ?
C7_3 C1_3 N2_3 C1_7 41.90(18) . . . . ?
C5_3 C1_3 N2_3 C3_3 7.92(16) . . . . ?
C6_3 C1_3 N2_3 C3_3 126.78(14) . . . . ?
C7_3 C1_3 N2_3 C3_3 -111.61(14) . . . . ?
C1_7 N2_3 C3_3 C4_3 177.27(13) . . . . ?
C1_3 N2_3 C3_3 C4_3 -30.48(15) . . . . ?
C1_7 N2_3 C3_3 B2_4 45.3(2) . . . . ?
C1_3 N2_3 C3_3 B2_4 -162.48(13) . . . . ?
N2_3 C3_3 C4_3 C8_3 155.74(13) . . . . ?
B2_4 C3_3 C4_3 C8_3 -71.86(18) . . . . ?
N2_3 C3_3 C4_3 C9_3 -79.88(15) . . . . ?
B2_4 C3_3 C4_3 C9_3 52.52(18) . . . . ?
N2_3 C3_3 C4_3 C5_3 39.24(14) . . . . ?
B2_4 C3_3 C4_3 C5_3 171.63(13) . . . . ?
N2_3 C1_3 C5_3 C4_3 18.55(15) . . . . ?
C6_3 C1_3 C5_3 C4_3 -100.31(15) . . . . ?
C7_3 C1_3 C5_3 C4_3 141.21(13) . . . . ?
C8_3 C4_3 C5_3 C1_3 -155.29(13) . . . . ?
C9_3 C4_3 C5_3 C1_3 83.02(16) . . . . ?
C3_3 C4_3 C5_3 C1_3 -36.40(15) . . . . ?
C1_12 N1_4 B2_4 C1_13 0.0(3) . . . . ?
C1_12 N1_4 B2_4 C3_3 -172.60(15) . . . . ?
N2_3 C3_3 B2_4 N1_4 -37.5(2) . . . . ?
C4_3 C3_3 B2_4 N1_4 -161.90(13) . . . . ?
N2_3 C3_3 B2_4 C1_13 150.36(14) . . . . ?
C4_3 C3_3 B2_4 C1_13 26.0(2) . . . . ?
C1_9 N1_5 B2_5 C1_10 0.8(3) . . . . ?
C1_9 N1_5 B2_5 C3_1 -170.84(15) . . . . ?
C1_9 N1_5 B2_5 C3_111 152.2(5) . . . . ?
N2_1 C3_1 B2_5 N1_5 -37.2(2) . . . . ?
C4_1 C3_1 B2_5 N1_5 -163.22(15) . . . . ?
N2_1 C3_1 B2_5 C1_10 151.56(18) . . . . ?
C4_1 C3_1 B2_5 C1_10 25.6(2) . . . . ?
N2_111 C3_111 B2_5 N1_5 36(2) . . . . ?
C4_111 C3_111 B2_5 N1_5 166.4(10) . . . . ?
N2_111 C3_111 B2_5 C1_10 -172.5(18) . . . . ?
C4_111 C3_111 B2_5 C1_10 -41.7(13) . . . . ?
C1_14 N1_6 B2_6 C1_16 -2.4(3) . . . . ?
C1_14 N1_6 B2_6 C3_2 -169.00(16) . . . . ?
C1_14 N1_6 B2_6 C3_22 150.6(2) . . . . ?
N2_2 C3_2 B2_6 N1_6 -40.6(6) . . . . ?
C4_2 C3_2 B2_6 N1_6 -161.1(3) . . . . ?
N2_2 C3_2 B2_6 C1_16 153.6(5) . . . . ?
C4_2 C3_2 B2_6 C1_16 33.1(4) . . . . ?
N2_22 C3_22 B2_6 N1_6 46.3(13) . . . . ?
C4_22 C3_22 B2_6 N1_6 162.6(6) . . . . ?
N2_22 C3_22 B2_6 C1_16 -160.9(13) . . . . ?
C4_22 C3_22 B2_6 C1_16 -44.6(7) . . . . ?
C3_3 N2_3 C1_7 C2_7 62.95(19) . . . . ?
C1_3 N2_3 C1_7 C2_7 -87.28(16) . . . . ?
C3_3 N2_3 C1_7 C6_7 -114.28(16) . . . . ?
C1_3 N2_3 C1_7 C6_7 95.49(16) . . . . ?
C6_7 C1_7 C2_7 C3_7 -0.1(2) . . . . ?
N2_3 C1_7 C2_7 C3_7 -177.30(13) . . . . ?
C6_7 C1_7 C2_7 C1_18 177.23(13) . . . . ?
N2_3 C1_7 C2_7 C1_18 0.0(2) . . . . ?
C1_7 C2_7 C3_7 C4_7 -1.1(2) . . . . ?
C1_18 C2_7 C3_7 C4_7 -178.54(14) . . . . ?
C2_7 C3_7 C4_7 C5_7 0.7(2) . . . . ?
C3_7 C4_7 C5_7 C6_7 0.8(2) . . . . ?
C4_7 C5_7 C6_7 C1_7 -2.0(2) . . . . ?
C4_7 C5_7 C6_7 C1_21 173.44(14) . . . . ?
C2_7 C1_7 C6_7 C5_7 1.5(2) . . . . ?
N2_3 C1_7 C6_7 C5_7 178.87(13) . . . . ?
C2_7 C1_7 C6_7 C1_21 -173.56(13) . . . . ?
N2_3 C1_7 C6_7 C1_21 3.8(2) . . . . ?
C3_1 N2_1 C1_8 C2_8 -112.1(3) . . . . ?
C1_1 N2_1 C1_8 C2_8 92.7(3) . . . . ?
C3_1 N2_1 C1_8 C6_8 65.5(3) . . . . ?
C1_1 N2_1 C1_8 C6_8 -89.8(3) . . . . ?
C3_111 N2_111 C1_8 C2_8 -84(3) . . . . ?
C1_111 N2_111 C1_8 C2_8 109(3) . . . . ?
C3_111 N2_111 C1_8 C6_8 96(3) . . . . ?
C1_111 N2_111 C1_8 C6_8 -71(3) . . . . ?
C6_8 C1_8 C2_8 C3_8 1.8(2) . . . . ?
N2_1 C1_8 C2_8 C3_8 179.43(17) . . . . ?
N2_111 C1_8 C2_8 C3_8 -178.2(10) . . . . ?
C6_8 C1_8 C2_8 C1_17 -173.01(13) . . . . ?
N2_1 C1_8 C2_8 C1_17 4.6(2) . . . . ?
N2_111 C1_8 C2_8 C1_17 7.0(11) . . . . ?
C1_8 C2_8 C3_8 C4_8 -1.1(2) . . . . ?
C1_17 C2_8 C3_8 C4_8 174.04(14) . . . . ?
C2_8 C3_8 C4_8 C5_8 -0.2(2) . . . . ?
C3_8 C4_8 C5_8 C6_8 0.7(2) . . . . ?
C4_8 C5_8 C6_8 C1_8 0.0(2) . . . . ?
C4_8 C5_8 C6_8 C1_15 -177.52(14) . . . . ?
C2_8 C1_8 C6_8 C5_8 -1.3(2) . . . . ?
N2_1 C1_8 C6_8 C5_8 -178.83(17) . . . . ?
N2_111 C1_8 C6_8 C5_8 178.7(13) . . . . ?
C2_8 C1_8 C6_8 C1_15 176.05(13) . . . . ?
N2_1 C1_8 C6_8 C1_15 -1.5(2) . . . . ?
N2_111 C1_8 C6_8 C1_15 -4.0(13) . . . . ?
B2_5 N1_5 C1_9 C2_9 8.7(3) . . . . ?
B2_5 N1_5 C1_9 C6_9 -171.91(17) . . . . ?
C6_9 C1_9 C2_9 C3_9 0.6(2) . . . . ?
N1_5 C1_9 C2_9 C3_9 -179.99(14) . . . . ?
C1_9 C2_9 C3_9 C4_9 -0.2(3) . . . . ?
C2_9 C3_9 C4_9 C5_9 -0.2(3) . . . . ?
C2_9 C3_9 C4_9 C7_9 178.45(17) . . . . ?
C3_9 C4_9 C5_9 C6_9 0.1(3) . . . . ?
C7_9 C4_9 C5_9 C6_9 -178.56(19) . . . . ?
C4_9 C5_9 C6_9 C1_9 0.4(3) . . . . ?
C2_9 C1_9 C6_9 C5_9 -0.8(3) . . . . ?
N1_5 C1_9 C6_9 C5_9 179.82(16) . . . . ?
N1_5 B2_5 C1_10 C2_10 -93.49(18) . . . . ?
C3_1 B2_5 C1_10 C2_10 77.47(19) . . . . ?
C3_111 B2_5 C1_10 C2_10 115.4(5) . . . . ?
N1_5 B2_5 C1_10 C6_10 80.63(19) . . . . ?
C3_1 B2_5 C1_10 C6_10 -108.41(18) . . . . ?
C3_111 B2_5 C1_10 C6_10 -70.5(5) . . . . ?
C6_10 C1_10 C2_10 C3_10 0.6(2) . . . . ?
B2_5 C1_10 C2_10 C3_10 174.73(14) . . . . ?
C6_10 C1_10 C2_10 C7_10 -178.54(14) . . . . ?
B2_5 C1_10 C2_10 C7_10 -4.4(2) . . . . ?
C1_10 C2_10 C3_10 C4_10 -1.0(2) . . . . ?
C7_10 C2_10 C3_10 C4_10 178.14(14) . . . . ?
C1_10 C2_10 C3_10 C8_10 179.41(14) . . . . ?
C7_10 C2_10 C3_10 C8_10 -1.4(2) . . . . ?
C2_10 C3_10 C4_10 C5_10 0.3(2) . . . . ?
C8_10 C3_10 C4_10 C5_10 179.88(15) . . . . ?
C3_10 C4_10 C5_10 C6_10 0.8(2) . . . . ?
C3_10 C4_10 C5_10 C9_10 -177.70(15) . . . . ?
C4_10 C5_10 C6_10 C1_10 -1.2(2) . . . . ?
C9_10 C5_10 C6_10 C1_10 177.28(14) . . . . ?
C4_10 C5_10 C6_10 C10_10 -178.27(14) . . . . ?
C9_10 C5_10 C6_10 C10_10 0.3(2) . . . . ?
C2_10 C1_10 C6_10 C5_10 0.5(2) . . . . ?
B2_5 C1_10 C6_10 C5_10 -173.63(14) . . . . ?
C2_10 C1_10 C6_10 C10_10 177.52(14) . . . . ?
B2_5 C1_10 C6_10 C10_10 3.3(2) . . . . ?
C1_2 N2_2 C1_11 C6_11 -89.6(10) . . . . ?
C3_2 N2_2 C1_11 C6_11 65.7(11) . . . . ?
C1_2 N2_2 C1_11 C2_11 90.5(11) . . . . ?
C3_2 N2_2 C1_11 C2_11 -114.2(9) . . . . ?
C3_22 N2_22 C1_11 C6_11 117(2) . . . . ?
C1_22 N2_22 C1_11 C6_11 -86.6(17) . . . . ?
C3_22 N2_22 C1_11 C2_11 -57(2) . . . . ?
C1_22 N2_22 C1_11 C2_11 99.2(18) . . . . ?
N2_2 C1_11 C2_11 C3_11 -177.6(4) . . . . ?
C6_11 C1_11 C2_11 C3_11 2.6(2) . . . . ?
N2_22 C1_11 C2_11 C3_11 176.8(10) . . . . ?
N2_2 C1_11 C2_11 C1_20 6.2(5) . . . . ?
C6_11 C1_11 C2_11 C1_20 -173.62(13) . . . . ?
N2_22 C1_11 C2_11 C1_20 0.6(10) . . . . ?
C1_11 C2_11 C3_11 C4_11 -1.8(2) . . . . ?
C1_20 C2_11 C3_11 C4_11 174.67(14) . . . . ?
C2_11 C3_11 C4_11 C5_11 0.1(2) . . . . ?
C3_11 C4_11 C5_11 C6_11 0.7(2) . . . . ?
C4_11 C5_11 C6_11 C1_11 0.1(2) . . . . ?
C4_11 C5_11 C6_11 C1_19 -176.39(14) . . . . ?
N2_2 C1_11 C6_11 C5_11 178.4(5) . . . . ?
C2_11 C1_11 C6_11 C5_11 -1.8(2) . . . . ?
N2_22 C1_11 C6_11 C5_11 -176.0(10) . . . . ?
N2_2 C1_11 C6_11 C1_19 -5.4(5) . . . . ?
C2_11 C1_11 C6_11 C1_19 174.49(13) . . . . ?
N2_22 C1_11 C6_11 C1_19 0.3(10) . . . . ?
B2_4 N1_4 C1_12 C6_12 11.5(3) . . . . ?
B2_4 N1_4 C1_12 C2_12 -169.44(17) . . . . ?
C6_12 C1_12 C2_12 C3_12 -0.5(3) . . . . ?
N1_4 C1_12 C2_12 C3_12 -179.65(16) . . . . ?
C1_12 C2_12 C3_12 C4_12 -0.1(3) . . . . ?
C2_12 C3_12 C4_12 C5_12 0.6(3) . . . . ?
C2_12 C3_12 C4_12 C7_12 -179.1(2) . . . . ?
C3_12 C4_12 C5_12 C6_12 -0.5(3) . . . . ?
C7_12 C4_12 C5_12 C6_12 179.2(2) . . . . ?
C4_12 C5_12 C6_12 C1_12 -0.1(3) . . . . ?
C2_12 C1_12 C6_12 C5_12 0.6(3) . . . . ?
N1_4 C1_12 C6_12 C5_12 179.68(16) . . . . ?
N1_4 B2_4 C1_13 C2_13 -93.89(18) . . . . ?
C3_3 B2_4 C1_13 C2_13 78.14(19) . . . . ?
N1_4 B2_4 C1_13 C6_13 77.65(18) . . . . ?
C3_3 B2_4 C1_13 C6_13 -110.32(17) . . . . ?
C6_13 C1_13 C2_13 C3_13 -1.0(2) . . . . ?
B2_4 C1_13 C2_13 C3_13 170.58(14) . . . . ?
C6_13 C1_13 C2_13 C7_13 -178.35(13) . . . . ?
B2_4 C1_13 C2_13 C7_13 -6.8(2) . . . . ?
C1_13 C2_13 C3_13 C4_13 0.0(2) . . . . ?
C7_13 C2_13 C3_13 C4_13 177.51(14) . . . . ?
C1_13 C2_13 C3_13 C8_13 -178.76(14) . . . . ?
C7_13 C2_13 C3_13 C8_13 -1.3(2) . . . . ?
C2_13 C3_13 C4_13 C5_13 0.4(2) . . . . ?
C8_13 C3_13 C4_13 C5_13 179.19(15) . . . . ?
C3_13 C4_13 C5_13 C6_13 0.1(2) . . . . ?
C3_13 C4_13 C5_13 C9_13 -177.78(15) . . . . ?
C4_13 C5_13 C6_13 C1_13 -1.1(2) . . . . ?
C9_13 C5_13 C6_13 C1_13 176.84(14) . . . . ?
C4_13 C5_13 C6_13 C10_13 -177.82(15) . . . . ?
C9_13 C5_13 C6_13 C10_13 0.1(2) . . . . ?
C2_13 C1_13 C6_13 C5_13 1.5(2) . . . . ?
B2_4 C1_13 C6_13 C5_13 -170.13(14) . . . . ?
C2_13 C1_13 C6_13 C10_13 178.16(14) . . . . ?
B2_4 C1_13 C6_13 C10_13 6.5(2) . . . . ?
B2_6 N1_6 C1_14 C6_14 -172.71(19) . . . . ?
B2_6 N1_6 C1_14 C2_14 7.2(3) . . . . ?
C6_14 C1_14 C2_14 C3_14 1.5(2) . . . . ?
N1_6 C1_14 C2_14 C3_14 -178.46(14) . . . . ?
C1_14 C2_14 C3_14 C4_14 -0.4(2) . . . . ?
C2_14 C3_14 C4_14 C5_14 -0.7(3) . . . . ?
C2_14 C3_14 C4_14 C7_14 177.45(17) . . . . ?
C3_14 C4_14 C5_14 C6_14 0.6(3) . . . . ?
C7_14 C4_14 C5_14 C6_14 -177.50(18) . . . . ?
C4_14 C5_14 C6_14 C1_14 0.5(3) . . . . ?
C2_14 C1_14 C6_14 C5_14 -1.5(3) . . . . ?
N1_6 C1_14 C6_14 C5_14 178.41(16) . . . . ?
C5_8 C6_8 C1_15 C3_15 67.36(17) . . . . ?
C1_8 C6_8 C1_15 C3_15 -110.02(16) . . . . ?
C5_8 C6_8 C1_15 C2_15 -55.49(18) . . . . ?
C1_8 C6_8 C1_15 C2_15 127.13(15) . . . . ?
N1_6 B2_6 C1_16 C6_16 83.1(2) . . . . ?
C3_2 B2_6 C1_16 C6_16 -111.6(2) . . . . ?
C3_22 B2_6 C1_16 C6_16 -69.2(3) . . . . ?
N1_6 B2_6 C1_16 C2_16 -88.9(2) . . . . ?
C3_2 B2_6 C1_16 C2_16 76.4(2) . . . . ?
C3_22 B2_6 C1_16 C2_16 118.8(2) . . . . ?
C6_16 C1_16 C2_16 C3_16 0.1(2) . . . . ?
B2_6 C1_16 C2_16 C3_16 172.17(14) . . . . ?
C6_16 C1_16 C2_16 C7_16 -177.82(14) . . . . ?
B2_6 C1_16 C2_16 C7_16 -5.7(2) . . . . ?
C1_16 C2_16 C3_16 C4_16 0.4(2) . . . . ?
C7_16 C2_16 C3_16 C4_16 178.37(14) . . . . ?
C1_16 C2_16 C3_16 C8_16 -177.83(14) . . . . ?
C7_16 C2_16 C3_16 C8_16 0.1(2) . . . . ?
C2_16 C3_16 C4_16 C5_16 -0.7(2) . . . . ?
C8_16 C3_16 C4_16 C5_16 177.62(15) . . . . ?
C3_16 C4_16 C5_16 C6_16 0.4(2) . . . . ?
C3_16 C4_16 C5_16 C9_16 -177.66(15) . . . . ?
C2_16 C1_16 C6_16 C5_16 -0.4(2) . . . . ?
B2_6 C1_16 C6_16 C5_16 -172.40(14) . . . . ?
C2_16 C1_16 C6_16 C10_16 176.05(15) . . . . ?
B2_6 C1_16 C6_16 C10_16 4.0(2) . . . . ?
C4_16 C5_16 C6_16 C1_16 0.2(2) . . . . ?
C9_16 C5_16 C6_16 C1_16 178.18(14) . . . . ?
C4_16 C5_16 C6_16 C10_16 -176.36(15) . . . . ?
C9_16 C5_16 C6_16 C10_16 1.7(2) . . . . ?
C3_8 C2_8 C1_17 C2_17 58.42(18) . . . . ?
C1_8 C2_8 C1_17 C2_17 -126.61(15) . . . . ?
C3_8 C2_8 C1_17 C3_17 -63.08(17) . . . . ?
C1_8 C2_8 C1_17 C3_17 111.89(16) . . . . ?
C3_7 C2_7 C1_18 C2_18 68.27(17) . . . . ?
C1_7 C2_7 C1_18 C2_18 -109.08(16) . . . . ?
C3_7 C2_7 C1_18 C3_18 -54.72(18) . . . . ?
C1_7 C2_7 C1_18 C3_18 127.92(15) . . . . ?
C5_11 C6_11 C1_19 C2_19 66.66(18) . . . . ?
C1_11 C6_11 C1_19 C2_19 -109.70(17) . . . . ?
C5_11 C6_11 C1_19 C3_19 -55.91(18) . . . . ?
C1_11 C6_11 C1_19 C3_19 127.74(16) . . . . ?
C3_11 C2_11 C1_20 C3_20 54.00(19) . . . . ?
C1_11 C2_11 C1_20 C3_20 -129.73(15) . . . . ?
C3_11 C2_11 C1_20 C2_20 -67.58(17) . . . . ?
C1_11 C2_11 C1_20 C2_20 108.69(16) . . . . ?
C5_7 C6_7 C1_21 C2_21 -62.29(17) . . . . ?
C1_7 C6_7 C1_21 C2_21 112.90(16) . . . . ?
C5_7 C6_7 C1_21 C3_21 59.34(18) . . . . ?
C1_7 C6_7 C1_21 C3_21 -125.46(15) . . . . ?


####################################################################### 
# 
# 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_MaWe108_MaWe_a
_database_code_depnum_ccdc_archive 'CCDC 2521123'
loop_
_audit_author_name
_audit_author_address
'Marco Weber'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2026-01-07 deposited with the CCDC.	2026-02-20 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.5c (K.Radacki, 2005-23)'
_audit_creation_date             2024-09-20
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C32 H51 B N2'
_chemical_formula_sum            'C32 H51 B N2'
_chemical_formula_weight         474.55
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                   9.5748(2)
_cell_length_b                   25.2253(4)
_cell_length_c                   12.8086(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.499(2)
_cell_angle_gamma                90
_cell_volume                     2966.24(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24872
_cell_measurement_theta_min      3.4540
_cell_measurement_theta_max      71.8720

_exptl_crystal_description       plate
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystals were grown at 25 °C from saturated solution in benzene. For data 
 collection the crystal was immersed in a film of perfluoropolyether oil, 
 mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 -2 0.0859
1 -2 0 0.0696
-1 2 0 0.0650
-2 1 1 0.0676
1 0 -1 0.0841
-1 -2 2 0.0601
1 2 -2 0.0674
0 2 -1 0.0493
-2 1 2 0.0603
-1 -1 2 0.0605
-1 1 1 0.0578
-1 0 2 0.0588
0 -1 1 0.0488
1 -1 -2 0.0766
-1 1 2 0.0552
1 -2 -1 0.0778
-1 2 2 0.0570
0 0 1 0.0563
0 0 -1 0.0543
0 -1 -2 0.0552
0 -2 -1 0.0490
0 2 1 0.0493
1 0 2 0.0656
-1 1 -1 0.0596
-1 0 -2 0.0577
-1 -1 -2 0.0534
1 2 2 0.0630
-1 -2 -1 0.0567
0 -1 0 0.0207
0 1 0 0.0370

_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.974
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω    -83.00 -55.00   0.50    1.64    --  -38.00 -40.00 152.33   56
  2  ω     57.00  83.00   0.50    1.64    --   38.00  45.00  93.31   52
  3  ω    -88.00 -59.00   0.50    1.64    --  -42.00 -38.00 -69.82   58
  4  ω    -91.00 -64.00   0.50    1.64    --  -46.00 -42.00 -86.63   54
  5  ω    -64.00 -10.00   0.50    1.64    --  -50.00 115.00  72.91  108
  6  ω    -65.00 -10.00   0.50    1.64    --  -50.00 116.00 -45.13  110
  7  ω   -103.00 -76.00   0.50    1.64    --  -58.00 -44.00 -26.78   54
  8  ω   -103.00 -76.00   0.50    1.64    --  -58.00 -43.00 -44.53   54
  9  ω   -103.00 -76.00   0.50    1.64    --  -58.00 -44.00 -79.90   54
 10  ω   -103.00 -76.00   0.50    1.64    --  -58.00 -43.00 -59.86   54
 11  ω     19.00  80.00   0.50    1.64    --   60.09-125.00  60.00  122
 12  ω     19.00  80.00   0.50    1.64    --   60.09-125.00  90.00  122
 13  ω    -82.00 -21.00   0.50    1.64    --  -61.72 125.00  60.00  122
 14  ω    -82.00 -21.00   0.50    1.64    --  -61.72 125.00  90.00  122
 15  ω   -107.00 -80.00   0.50    1.64    --  -62.00 -43.00-166.40   54
 16  ω   -111.00 -84.00   0.50    1.64    --  -66.00 -44.00 -88.10   54
 17  ω   -111.00 -84.00   0.50    1.64    --  -66.00 -44.00 -63.67   54
 18  ω   -117.00 -86.00   0.50    1.64    --  -70.00 -38.00  -3.68   62
 19  ω   -115.00 -88.00   0.50    1.64    --  -70.00 -43.00 153.79   54
 20  ω   -115.00 -88.00   0.50    1.64    --  -70.00 -43.00 -73.41   54
 21  ω   -117.00 -86.00   0.50    1.64    --  -70.00 -34.00 101.40   62
 22  ω   -116.00 -88.00   0.50    1.64    --  -70.00 -41.00-177.14   56
 23  ω   -117.00 -86.00   0.50    1.64    --  -70.00 -38.00  67.11   62
 24  ω   -117.00 -86.00   0.50    1.64    --  -70.00 -31.00-121.28   62
 25  ω   -117.00 -55.00   0.50    1.64    --  -71.97 -15.00  90.00  124
 26  ω    -92.00 -31.00   0.50    1.64    --  -71.97 125.00 -90.00  122
 27  ω    -92.00 -31.00   0.50    1.64    --  -71.97 125.00-120.00  122
 28  ω     33.00  94.00   0.50    1.64    --   73.60-125.00   0.00  122
 29  ω   -119.00 -92.00   0.50    1.64    --  -74.00 -41.00 -92.94   54
 30  ω   -121.00 -90.00   0.50    1.64    --  -74.00 -30.00  24.52   62
 31  ω   -119.00 -92.00   0.50    1.64    --  -74.00 -41.00 -48.47   54
 32  ω     51.00 120.00   0.50    1.64    --   75.05  15.00  90.00  138
 33  ω   -120.00 -58.00   0.50    1.64    --  -75.12 -15.00  60.00  124
 34  ω   -120.00 -58.00   0.50    1.64    --  -75.12 -15.00 -60.00  124
 35  ω    -95.00 -34.00   0.50    1.64    --  -75.12 125.00-180.00  122
 36  ω   -124.00 -96.00   0.50    1.64    --  -78.50 -42.00-175.41   56
 37  ω   -102.00 -37.00   0.50    1.64    --  -78.50 129.00 -71.26  130
 38  ω   -108.00 -37.00   0.50    1.64    --  -78.50 138.00  25.33  142
 39  ω   -126.00 -95.00   0.50    1.64    --  -78.50 -31.00  40.34   62
 40  ω   -103.00 -37.00   0.50    1.64    --  -78.50 131.00  64.50  132
 41  ω   -123.00 -97.00   0.50    1.64    --  -78.50 -44.00 -45.50   52
 42  ω   -125.00 -96.00   0.50    1.64    --  -78.50 -41.00-119.93   58
 43  ω   -123.00 -97.00   0.50    1.64    --  -78.50 -45.00 -56.03   52
 44  ω   -109.00 -38.00   0.50    1.64    --  -78.50 140.00 108.98  142
 45  ω   -123.00 -97.00   0.50    1.64    --  -78.50 -45.00 -95.84   52
 46  ω   -123.00 -97.00   0.50    1.64    --  -78.50 -44.00 -62.50   52
 47  ω   -124.00 -96.00   0.50    1.64    --  -78.50 -39.00 -86.00   56
 48  ω   -108.00 -38.00   0.50    1.64    --  -78.50 139.00  74.61  140
 49  ω   -125.00 -92.00   0.50    1.64    --  -78.50 -27.00 -75.62   66
 50  ω   -123.00 -97.00   0.50    1.64    --  -78.50 -44.00 -30.14   52
 51  ω     39.00  91.00   0.50    1.64    --   79.22-110.00  44.13  104
 52  ω    -13.00  13.00   0.50    1.64    --  -18.00  86.00-171.33   52
 53  ω    -79.00 -51.00   0.50    1.64    --  -34.00 -40.00 -20.05   56
 54  ω    -84.00 -55.00   0.50    1.64    --  -38.00 -39.00-176.73   58
 55  ω    -84.00 -55.00   0.50    1.64    --  -38.00 -39.00-144.78   58
 56  ω    -87.00 -59.00   0.50    1.64    --  -42.00 -40.00 105.19   56
 57  ω     65.00  91.00   0.50    1.64    --   46.00  45.00 116.11   52
 58  ω   -117.00 -86.00   0.50    1.64    --  -70.00 -31.00-160.20   62
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0534612000
_diffrn_orient_matrix_UB_12      -0.0254644000
_diffrn_orient_matrix_UB_13      -0.1137285000
_diffrn_orient_matrix_UB_21      0.1068490000
_diffrn_orient_matrix_UB_22      0.0348814000
_diffrn_orient_matrix_UB_23      -0.0396934000
_diffrn_orient_matrix_UB_31      0.1177884000
_diffrn_orient_matrix_UB_32      -0.0431783000
_diffrn_orient_matrix_UB_33      0.0350237000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            56510
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.504
_diffrn_reflns_theta_max         73.292
_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             5842
_reflns_number_gt                4978
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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)+(0.0557P)²+0.7296P] 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         5842
_refine_ls_number_parameters     330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1100
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.032
_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
N1_1 N 0.56905(11) 0.33472(4) 0.96816(8) 0.0302(2) Uani 1 1 d . . . . .
C1_1 C 0.55313(15) 0.38484(5) 1.02003(10) 0.0344(3) Uani 1 1 d . . . . .
H1A_1 H 0.502416 0.410357 0.964458 0.052 Uiso 1 1 calc R U . . .
H1B_1 H 0.649645 0.398694 1.058541 0.052 Uiso 1 1 calc R U . . .
H1C_1 H 0.496636 0.379208 1.071997 0.052 Uiso 1 1 calc R U . . .
B1_1 B 0.50325(14) 0.32118(5) 0.85988(11) 0.0265(3) Uani 1 1 d . . . . .
C2_1 C 0.66007(17) 0.29823(5) 1.04749(11) 0.0427(3) Uani 1 1 d . . . . .
H2A_1 H 0.668608 0.264538 1.011697 0.064 Uiso 1 1 calc R U . . .
H2B_1 H 0.615549 0.291969 1.106479 0.064 Uiso 1 1 calc R U . . .
H2C_1 H 0.757093 0.313710 1.077495 0.064 Uiso 1 1 calc R U . . .
C1_2 C 0.52651(13) 0.26220(4) 0.82066(9) 0.0274(2) Uani 1 1 d . . . . .
C2_2 C 0.63004(14) 0.25406(5) 0.76301(9) 0.0297(3) Uani 1 1 d . . . . .
C3_2 C 0.64186(15) 0.20447(5) 0.71632(10) 0.0350(3) Uani 1 1 d . . . . .
C4_2 C 0.55237(15) 0.16346(5) 0.73046(10) 0.0360(3) Uani 1 1 d . . . . .
H4_2 H 0.556687 0.130423 0.695917 0.043 Uiso 1 1 calc R U . . .
C5_2 C 0.45711(15) 0.16907(5) 0.79312(10) 0.0339(3) Uani 1 1 d . . . . .
C6_2 C 0.44400(13) 0.21863(5) 0.83902(9) 0.0301(3) Uani 1 1 d . . . . .
C7_2 C 0.73595(15) 0.29727(5) 0.75624(12) 0.0374(3) Uani 1 1 d . . . . .
H7A_2 H 0.727927 0.304716 0.679664 0.056 Uiso 1 1 calc R U . . .
H7B_2 H 0.835360 0.285724 0.793477 0.056 Uiso 1 1 calc R U . . .
H7C_2 H 0.713403 0.329442 0.791171 0.056 Uiso 1 1 calc R U . . .
C8_2 C 0.7527(2) 0.19516(6) 0.65511(13) 0.0521(4) Uani 1 1 d . . . . .
H8A_2 H 0.742578 0.158941 0.626249 0.078 Uiso 1 1 calc R U . . .
H8B_2 H 0.850831 0.200009 0.704447 0.078 Uiso 1 1 calc R U . . .
H8C_2 H 0.736683 0.220466 0.594810 0.078 Uiso 1 1 calc R U . . .
C9_2 C 0.36980(18) 0.12199(5) 0.81178(13) 0.0474(4) Uani 1 1 d . . . . .
H9A_2 H 0.265763 0.130605 0.787358 0.071 Uiso 1 1 calc R U . . .
H9B_2 H 0.397733 0.113300 0.889549 0.071 Uiso 1 1 calc R U . . .
H9C_2 H 0.389241 0.091510 0.770563 0.071 Uiso 1 1 calc R U . . .
C10_2 C 0.34440(16) 0.22353(5) 0.91120(12) 0.0394(3) Uani 1 1 d . . . . .
H10A_2 H 0.242858 0.220536 0.866801 0.059 Uiso 1 1 calc R U . . .
H10B_2 H 0.359485 0.258030 0.947866 0.059 Uiso 1 1 calc R U . . .
H10C_2 H 0.366232 0.195192 0.965792 0.059 Uiso 1 1 calc R U . . .
N1_3 N 0.45753(10) 0.41520(4) 0.75787(8) 0.0245(2) Uani 1 1 d . . . . .
C1_3 C 0.40434(12) 0.35988(4) 0.76583(9) 0.0249(2) Uani 1 1 d . . . . .
H1_3 H 0.404289 0.342636 0.695516 0.030 Uiso 1 1 calc R U . . .
C2_3 C 0.23885(13) 0.36560(5) 0.76034(10) 0.0289(3) Uani 1 1 d . . . . .
C3_3 C 0.19863(13) 0.41964(5) 0.70407(11) 0.0316(3) Uani 1 1 d . . . . .
H3A_3 H 0.163622 0.414867 0.624137 0.038 Uiso 1 1 calc R U . . .
H3B_3 H 0.119994 0.436467 0.728593 0.038 Uiso 1 1 calc R U . . .
C4_3 C 0.33459(13) 0.45468(5) 0.73391(10) 0.0287(3) Uani 1 1 d . . . . .
C5_3 C 0.14996(14) 0.32132(5) 0.69032(11) 0.0365(3) Uani 1 1 d . . . . .
H5A_3 H 0.163340 0.322616 0.617294 0.055 Uiso 1 1 calc R U . . .
H5B_3 H 0.046607 0.326090 0.685050 0.055 Uiso 1 1 calc R U . . .
H5C_3 H 0.183029 0.286909 0.723778 0.055 Uiso 1 1 calc R U . . .
C6_3 C 0.20476(14) 0.36469(5) 0.87034(11) 0.0352(3) Uani 1 1 d . . . . .
H6A_3 H 0.100283 0.370554 0.858782 0.053 Uiso 1 1 calc R U . . .
H6B_3 H 0.259966 0.392744 0.917204 0.053 Uiso 1 1 calc R U . . .
H6C_3 H 0.232256 0.330184 0.905293 0.053 Uiso 1 1 calc R U . . .
C7_3 C 0.34192(14) 0.48893(5) 0.83483(11) 0.0346(3) Uani 1 1 d . . . . .
H7A_3 H 0.431195 0.510228 0.852790 0.052 Uiso 1 1 calc R U . . .
H7B_3 H 0.342170 0.465910 0.896511 0.052 Uiso 1 1 calc R U . . .
H7C_3 H 0.257058 0.512466 0.819427 0.052 Uiso 1 1 calc R U . . .
C8_3 C 0.33533(14) 0.49304(5) 0.64233(11) 0.0348(3) Uani 1 1 d . . . . .
H8A_3 H 0.327672 0.473082 0.575285 0.052 Uiso 1 1 calc R U . . .
H8B_3 H 0.426290 0.513367 0.661947 0.052 Uiso 1 1 calc R U . . .
H8C_3 H 0.252500 0.517350 0.630790 0.052 Uiso 1 1 calc R U . . .
C1_4 C 0.56793(12) 0.42044(4) 0.70177(9) 0.0241(2) Uani 1 1 d . . . . .
C2_4 C 0.55130(12) 0.40184(4) 0.59405(9) 0.0261(2) Uani 1 1 d . . . . .
C3_4 C 0.66845(13) 0.40570(5) 0.55026(10) 0.0299(3) Uani 1 1 d . . . . .
H3_4 H 0.658279 0.392044 0.479358 0.036 Uiso 1 1 calc R U . . .
C4_4 C 0.79899(13) 0.42875(5) 0.60662(10) 0.0324(3) Uani 1 1 d . . . . .
H4_4 H 0.877654 0.430719 0.575295 0.039 Uiso 1 1 calc R U . . .
C5_4 C 0.81296(13) 0.44886(5) 0.70931(10) 0.0307(3) Uani 1 1 d . . . . .
H5_4 H 0.901287 0.465789 0.747589 0.037 Uiso 1 1 calc R U . . .
C6_4 C 0.70062(12) 0.44492(4) 0.75816(9) 0.0262(2) Uani 1 1 d . . . . .
C7_4 C 0.41115(13) 0.37889(5) 0.51880(9) 0.0295(3) Uani 1 1 d . . . . .
H7_4 H 0.332614 0.382611 0.555735 0.035 Uiso 1 1 calc R U . . .
C8_4 C 0.42567(15) 0.31983(5) 0.49458(10) 0.0362(3) Uani 1 1 d . . . . .
H8A_4 H 0.333103 0.306823 0.446711 0.054 Uiso 1 1 calc R U . . .
H8B_4 H 0.450572 0.299769 0.562910 0.054 Uiso 1 1 calc R U . . .
H8C_4 H 0.502603 0.315211 0.458653 0.054 Uiso 1 1 calc R U . . .
C9_4 C 0.36337(15) 0.40929(5) 0.41024(10) 0.0374(3) Uani 1 1 d . . . . .
H9A_4 H 0.429758 0.400992 0.366697 0.056 Uiso 1 1 calc R U . . .
H9B_4 H 0.365828 0.447474 0.424757 0.056 Uiso 1 1 calc R U . . .
H9C_4 H 0.264098 0.398756 0.370164 0.056 Uiso 1 1 calc R U . . .
C10_4 C 0.72756(13) 0.46761(5) 0.87187(10) 0.0290(3) Uani 1 1 d . . . . .
H10_4 H 0.638724 0.460930 0.896230 0.035 Uiso 1 1 calc R U . . .
C11_4 C 0.75134(15) 0.52770(5) 0.87145(11) 0.0363(3) Uani 1 1 d . . . . .
H11A_4 H 0.838405 0.535251 0.848243 0.054 Uiso 1 1 calc R U . . .
H11B_4 H 0.764402 0.541767 0.944926 0.054 Uiso 1 1 calc R U . . .
H11C_4 H 0.666421 0.544484 0.820927 0.054 Uiso 1 1 calc R U . . .
C12_4 C 0.85662(14) 0.44045(6) 0.95275(10) 0.0367(3) Uani 1 1 d . . . . .
H12A_4 H 0.839161 0.402156 0.952235 0.055 Uiso 1 1 calc R U . . .
H12B_4 H 0.867626 0.454449 1.026015 0.055 Uiso 1 1 calc R U . . .
H12C_4 H 0.945721 0.447347 0.931772 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
N1_1 B1_1 1.3931(17) . ?
N1_1 C1_1 1.4563(15) . ?
N1_1 C2_1 1.4616(16) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
B1_1 C1_2 1.6059(17) . ?
B1_1 C1_3 1.6289(17) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C1_2 C2_2 1.4091(17) . ?
C1_2 C6_2 1.4118(17) . ?
C2_2 C3_2 1.4049(17) . ?
C2_2 C7_2 1.5079(18) . ?
C3_2 C4_2 1.3875(19) . ?
C3_2 C8_2 1.506(2) . ?
C4_2 C5_2 1.383(2) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.4022(17) . ?
C5_2 C9_2 1.5099(18) . ?
C6_2 C10_2 1.5101(18) . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
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 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
N1_3 C1_4 1.4431(14) . ?
N1_3 C1_3 1.4988(14) . ?
N1_3 C4_3 1.5056(14) . ?
C1_3 C2_3 1.5727(16) . ?
C1_3 H1_3 1.0000 . ?
C2_3 C5_3 1.5306(17) . ?
C2_3 C6_3 1.5340(17) . ?
C2_3 C3_3 1.5389(17) . ?
C3_3 C4_3 1.5296(17) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 C8_3 1.5221(17) . ?
C4_3 C7_3 1.5397(17) . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C1_4 C6_4 1.4128(16) . ?
C1_4 C2_4 1.4228(16) . ?
C2_4 C3_4 1.3928(17) . ?
C2_4 C7_4 1.5265(16) . ?
C3_4 C4_4 1.3817(17) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.3804(17) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.3930(17) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C10_4 1.5173(16) . ?
C7_4 C8_4 1.5362(17) . ?
C7_4 C9_4 1.5393(17) . ?
C7_4 H7_4 1.0000 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C10_4 C12_4 1.5306(17) . ?
C10_4 C11_4 1.5329(16) . ?
C10_4 H10_4 1.0000 . ?
C11_4 H11A_4 0.9800 . ?
C11_4 H11B_4 0.9800 . ?
C11_4 H11C_4 0.9800 . ?
C12_4 H12A_4 0.9800 . ?
C12_4 H12B_4 0.9800 . ?
C12_4 H12C_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
B1_1 N1_1 C1_1 126.20(10) . . ?
B1_1 N1_1 C2_1 123.33(10) . . ?
C1_1 N1_1 C2_1 110.40(10) . . ?
N1_1 C1_1 H1A_1 109.5 . . ?
N1_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
N1_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
N1_1 B1_1 C1_2 118.35(10) . . ?
N1_1 B1_1 C1_3 126.37(10) . . ?
C1_2 B1_1 C1_3 115.28(10) . . ?
N1_1 C2_1 H2A_1 109.5 . . ?
N1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
N1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
C2_2 C1_2 C6_2 118.95(11) . . ?
C2_2 C1_2 B1_1 118.66(10) . . ?
C6_2 C1_2 B1_1 122.37(11) . . ?
C3_2 C2_2 C1_2 120.43(11) . . ?
C3_2 C2_2 C7_2 118.83(11) . . ?
C1_2 C2_2 C7_2 120.63(11) . . ?
C4_2 C3_2 C2_2 118.74(12) . . ?
C4_2 C3_2 C8_2 120.27(12) . . ?
C2_2 C3_2 C8_2 120.96(13) . . ?
C5_2 C4_2 C3_2 122.22(11) . . ?
C5_2 C4_2 H4_2 118.9 . . ?
C3_2 C4_2 H4_2 118.9 . . ?
C4_2 C5_2 C6_2 119.14(12) . . ?
C4_2 C5_2 C9_2 119.85(12) . . ?
C6_2 C5_2 C9_2 121.01(13) . . ?
C5_2 C6_2 C1_2 120.22(12) . . ?
C5_2 C6_2 C10_2 118.49(11) . . ?
C1_2 C6_2 C10_2 121.25(11) . . ?
C2_2 C7_2 H7A_2 109.5 . . ?
C2_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C2_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C3_2 C8_2 H8A_2 109.5 . . ?
C3_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C3_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C5_2 C9_2 H9A_2 109.5 . . ?
C5_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C5_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 H10A_2 109.5 . . ?
C6_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C6_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C1_4 N1_3 C1_3 115.48(8) . . ?
C1_4 N1_3 C4_3 118.60(9) . . ?
C1_3 N1_3 C4_3 111.64(9) . . ?
N1_3 C1_3 C2_3 105.60(8) . . ?
N1_3 C1_3 B1_1 118.09(9) . . ?
C2_3 C1_3 B1_1 117.06(9) . . ?
N1_3 C1_3 H1_3 104.9 . . ?
C2_3 C1_3 H1_3 104.9 . . ?
B1_1 C1_3 H1_3 104.9 . . ?
C5_3 C2_3 C6_3 107.42(10) . . ?
C5_3 C2_3 C3_3 110.39(10) . . ?
C6_3 C2_3 C3_3 110.69(10) . . ?
C5_3 C2_3 C1_3 110.16(10) . . ?
C6_3 C2_3 C1_3 115.60(10) . . ?
C3_3 C2_3 C1_3 102.54(9) . . ?
C4_3 C3_3 C2_3 108.23(10) . . ?
C4_3 C3_3 H3A_3 110.1 . . ?
C2_3 C3_3 H3A_3 110.1 . . ?
C4_3 C3_3 H3B_3 110.1 . . ?
C2_3 C3_3 H3B_3 110.1 . . ?
H3A_3 C3_3 H3B_3 108.4 . . ?
N1_3 C4_3 C8_3 113.77(10) . . ?
N1_3 C4_3 C3_3 103.25(9) . . ?
C8_3 C4_3 C3_3 111.39(10) . . ?
N1_3 C4_3 C7_3 110.70(9) . . ?
C8_3 C4_3 C7_3 106.34(10) . . ?
C3_3 C4_3 C7_3 111.51(10) . . ?
C2_3 C5_3 H5A_3 109.5 . . ?
C2_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
C2_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
C2_3 C6_3 H6A_3 109.5 . . ?
C2_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
C2_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
C4_3 C7_3 H7A_3 109.5 . . ?
C4_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C4_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C4_3 C8_3 H8A_3 109.5 . . ?
C4_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C4_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C6_4 C1_4 C2_4 118.46(10) . . ?
C6_4 C1_4 N1_3 117.71(10) . . ?
C2_4 C1_4 N1_3 123.82(10) . . ?
C3_4 C2_4 C1_4 119.11(10) . . ?
C3_4 C2_4 C7_4 115.87(10) . . ?
C1_4 C2_4 C7_4 125.00(10) . . ?
C4_4 C3_4 C2_4 122.10(11) . . ?
C4_4 C3_4 H3_4 118.9 . . ?
C2_4 C3_4 H3_4 118.9 . . ?
C5_4 C4_4 C3_4 118.76(11) . . ?
C5_4 C4_4 H4_4 120.6 . . ?
C3_4 C4_4 H4_4 120.6 . . ?
C4_4 C5_4 C6_4 121.57(11) . . ?
C4_4 C5_4 H5_4 119.2 . . ?
C6_4 C5_4 H5_4 119.2 . . ?
C5_4 C6_4 C1_4 119.90(10) . . ?
C5_4 C6_4 C10_4 117.50(10) . . ?
C1_4 C6_4 C10_4 122.59(10) . . ?
C2_4 C7_4 C8_4 112.43(10) . . ?
C2_4 C7_4 C9_4 111.34(10) . . ?
C8_4 C7_4 C9_4 108.75(10) . . ?
C2_4 C7_4 H7_4 108.1 . . ?
C8_4 C7_4 H7_4 108.1 . . ?
C9_4 C7_4 H7_4 108.1 . . ?
C7_4 C8_4 H8A_4 109.5 . . ?
C7_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C7_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C7_4 C9_4 H9A_4 109.5 . . ?
C7_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C7_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C6_4 C10_4 C12_4 111.42(10) . . ?
C6_4 C10_4 C11_4 110.77(10) . . ?
C12_4 C10_4 C11_4 110.66(10) . . ?
C6_4 C10_4 H10_4 107.9 . . ?
C12_4 C10_4 H10_4 107.9 . . ?
C11_4 C10_4 H10_4 107.9 . . ?
C10_4 C11_4 H11A_4 109.5 . . ?
C10_4 C11_4 H11B_4 109.5 . . ?
H11A_4 C11_4 H11B_4 109.5 . . ?
C10_4 C11_4 H11C_4 109.5 . . ?
H11A_4 C11_4 H11C_4 109.5 . . ?
H11B_4 C11_4 H11C_4 109.5 . . ?
C10_4 C12_4 H12A_4 109.5 . . ?
C10_4 C12_4 H12B_4 109.5 . . ?
H12A_4 C12_4 H12B_4 109.5 . . ?
C10_4 C12_4 H12C_4 109.5 . . ?
H12A_4 C12_4 H12C_4 109.5 . . ?
H12B_4 C12_4 H12C_4 109.5 . . ?


####################################################################### 
# 
# 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_MaWe102_MaWe_a
_database_code_depnum_ccdc_archive 'CCDC 2521124'
loop_
_audit_author_name
_audit_author_address
'Marco Weber'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2026-01-07 deposited with the CCDC.	2026-02-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT097_MaWe102_MaWe_a      
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.78 eA-3  
RESPONSE: The elevated residual electron density originates from a minor 
impurity caused by partial double bromination of the precursor of DurBr,
which was subsequently used to synthesize LiDur. Approximately 1% of the
Duryl substituents are brominated at the para position, resulting in the
observed residual electron density in that region.
;

_audit_creation_method           'CIF-fill 1.5c (K.Radacki, 2005-23)'
_audit_creation_date             2024-07-04
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C35 H55 B N2'
_chemical_formula_sum            'C35 H55 B N2'
_chemical_formula_weight         514.62
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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


_cell_length_a                   16.9366(3)
_cell_length_b                   9.8374(2)
_cell_length_c                   19.1534(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.259(2)
_cell_angle_gamma                90
_cell_volume                     3140.17(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18223
_cell_measurement_theta_min      2.6600
_cell_measurement_theta_max      70.9650

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystals were grown at 25 °C from saturated solution in pentane. 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
2 -2 1 0.0773
-2 2 -1 0.0703
-1 -2 2 0.0603
-2 1 0 0.0624
2 -1 0 0.0816
-2 0 1 0.0454
-1 -1 1 0.0523
1 1 -1 0.0691
2 0 -1 0.0629
-1 1 0 0.0684
0 2 -1 0.0761
-2 1 1 0.0479
2 -1 -1 0.0636
1 -2 0 0.0686
-2 1 2 0.0450
2 -1 -2 0.0516
-1 0 1 0.0344
1 0 -1 0.0480
1 -2 -2 0.0603
0 -2 -1 0.0613
-1 1 2 0.0569
1 -1 -2 0.0550
0 -1 -1 0.0591
0 1 1 0.0693
1 0 -2 0.0430
-1 0 2 0.0423
-1 -1 -2 0.0526
1 1 2 0.0768
0 0 1 0.0676
0 0 -1 0.0630

_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.965
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     19.00  80.00   0.50    0.50    --   60.09-125.00  90.00  122
  2  ω     34.00  95.00   0.50    0.50    --   75.05-125.00  60.00  122
  3  ω     33.00  94.00   0.50    0.50    --   73.60-125.00 -60.00  122
  4  ω     34.00  95.00   0.50    0.50    --   75.05-125.00 -90.00  122
  5  ω     38.00 105.00   0.50    0.50    --   60.09  15.00 -60.00  134
  6  ω     38.00 105.00   0.50    0.50    --   60.09  15.00 -30.00  134
  7  ω   -106.00 -45.00   0.50    0.50    --  -61.72 -15.00 120.00  122
  8  ω   -117.00 -55.00   0.50    0.50    --  -71.97 -15.00 120.00  124
  9  ω   -120.00 -58.00   0.50    0.50    --  -75.12 -15.00  30.00  124
 10  ω   -120.00 -58.00   0.50    0.50    --  -75.12 -15.00  90.00  124
 11  ω   -120.00 -58.00   0.50    0.50    --  -75.12 -15.00 -30.00  124
 12  ω   -120.00 -58.00   0.50    0.50    --  -75.12 -15.00 -90.00  124
 13  ω   -106.00 -45.00   0.50    0.50    --  -61.72 -15.00-120.00  122
 14  ω   -117.00 -55.00   0.50    0.50    --  -71.97 -15.00-180.00  124
 15  ω    -95.00 -34.00   0.50    0.50    --  -75.12 125.00-120.00  122
 16  ω    -82.00 -21.00   0.50    0.50    --  -61.72 125.00-180.00  122
 17  ω    -82.00 -21.00   0.50    0.50    --  -61.72 125.00 -30.00  122
 18  ω    -82.00 -21.00   0.50    0.50    --  -61.72 125.00  60.00  122
 19  ω    -92.00 -31.00   0.50    0.50    --  -71.97 125.00 120.00  122
 20  ω    -95.00 -34.00   0.50    0.50    --  -75.12 125.00 150.00  122
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0070701000
_diffrn_orient_matrix_UB_12      -0.0829794000
_diffrn_orient_matrix_UB_13      -0.0690786000
_diffrn_orient_matrix_UB_21      0.0764570000
_diffrn_orient_matrix_UB_22      -0.0794121000
_diffrn_orient_matrix_UB_23      0.0315253000
_diffrn_orient_matrix_UB_31      -0.0514729000
_diffrn_orient_matrix_UB_32      -0.1064661000
_diffrn_orient_matrix_UB_33      0.0302300000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            32205
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.651
_diffrn_reflns_theta_max         71.384
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5972
_reflns_number_gt                5394
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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)+(0.0511P)²+1.2925P] 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         5972
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.1070
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.035
_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
C1_1 C 0.84404(7) 0.52676(12) 0.57702(6) 0.0222(2) Uani 1 1 d . . . . .
B1_1 B 0.79698(8) 0.44280(14) 0.62867(7) 0.0221(3) Uani 1 1 d . . . . .
C2_1 C 0.86162(7) 0.46912(13) 0.51413(6) 0.0234(3) Uani 1 1 d . . . . .
C3_1 C 0.89338(7) 0.54958(14) 0.46531(6) 0.0256(3) Uani 1 1 d . . . . .
C4_1 C 0.91091(7) 0.68498(14) 0.48141(7) 0.0273(3) Uani 1 1 d . . . . .
H4_1 H 0.931585 0.739732 0.447980 0.033 Uiso 1 1 calc R U . . .
C5_1 C 0.89917(7) 0.74287(13) 0.54481(7) 0.0262(3) Uani 1 1 d . . . . .
C6_1 C 0.86544(7) 0.66346(13) 0.59277(6) 0.0230(3) Uani 1 1 d . . . . .
C7_1 C 0.84984(8) 0.31945(13) 0.49767(7) 0.0289(3) Uani 1 1 d . . . . .
H7A_1 H 0.900072 0.280502 0.488052 0.043 Uiso 1 1 calc R U . . .
H7B_1 H 0.807593 0.307879 0.455930 0.043 Uiso 1 1 calc R U . . .
H7C_1 H 0.834220 0.272933 0.538368 0.043 Uiso 1 1 calc R U . . .
C8_1 C 0.91002(8) 0.49045(15) 0.39681(7) 0.0314(3) Uani 1 1 d . . . . .
H8A_1 H 0.918722 0.564268 0.364664 0.047 Uiso 1 1 calc R U . . .
H8B_1 H 0.864099 0.435453 0.374634 0.047 Uiso 1 1 calc R U . . .
H8C_1 H 0.958070 0.433178 0.406579 0.047 Uiso 1 1 calc R U . . .
C9_1 C 0.92345(9) 0.88853(14) 0.56111(8) 0.0354(3) Uani 1 1 d . . . . .
H9A_1 H 0.877379 0.939717 0.571731 0.053 Uiso 1 1 calc R U . . .
H9B_1 H 0.941613 0.929067 0.519981 0.053 Uiso 1 1 calc R U . . .
H9C_1 H 0.967144 0.891476 0.602199 0.053 Uiso 1 1 calc R U . . .
C10_1 C 0.85605(8) 0.72354(13) 0.66352(7) 0.0271(3) Uani 1 1 d . . . . .
H10A_1 H 0.822257 0.804910 0.655660 0.041 Uiso 1 1 calc R U . . .
H10B_1 H 0.908946 0.748114 0.690301 0.041 Uiso 1 1 calc R U . . .
H10C_1 H 0.830882 0.656519 0.690427 0.041 Uiso 1 1 calc R U . . .
N1_2 N 0.84106(6) 0.35518(10) 0.67809(5) 0.0233(2) Uani 1 1 d . . . . .
C1_2 C 0.80865(7) 0.25533(13) 0.72221(6) 0.0248(3) Uani 1 1 d . . . . .
H1A_2 H 0.749326 0.260539 0.712798 0.030 Uiso 1 1 calc R U . . .
H1B_2 H 0.827647 0.276868 0.772910 0.030 Uiso 1 1 calc R U . . .
C2_2 C 0.83474(8) 0.11185(13) 0.70687(7) 0.0279(3) Uani 1 1 d . . . . .
H2A_2 H 0.812558 0.087786 0.657047 0.033 Uiso 1 1 calc R U . . .
H2B_2 H 0.813298 0.046568 0.738117 0.033 Uiso 1 1 calc R U . . .
C3_2 C 0.92611(8) 0.10162(14) 0.71925(7) 0.0302(3) Uani 1 1 d . . . . .
H3A_2 H 0.948013 0.115269 0.770229 0.036 Uiso 1 1 calc R U . . .
H3B_2 H 0.942053 0.009893 0.705646 0.036 Uiso 1 1 calc R U . . .
C4_2 C 0.96043(8) 0.20832(14) 0.67562(7) 0.0310(3) Uani 1 1 d . . . . .
H4A_2 H 0.944678 0.187178 0.624495 0.037 Uiso 1 1 calc R U . . .
H4B_2 H 1.019745 0.207329 0.687660 0.037 Uiso 1 1 calc R U . . .
C5_2 C 0.92922(7) 0.34859(14) 0.69072(7) 0.0286(3) Uani 1 1 d . . . . .
H5A_2 H 0.950160 0.372978 0.740738 0.034 Uiso 1 1 calc R U . . .
H5B_2 H 0.949781 0.416295 0.660157 0.034 Uiso 1 1 calc R U . . .
N1_3 N 0.66315(6) 0.48986(10) 0.68250(5) 0.0224(2) Uani 1 1 d . . . . .
C1_3 C 0.70101(7) 0.47186(12) 0.61830(6) 0.0228(3) Uani 1 1 d . . . . .
H1_3 H 0.694274 0.562446 0.594286 0.027 Uiso 1 1 calc R U . . .
C2_3 C 0.64362(7) 0.37576(13) 0.56713(6) 0.0247(3) Uani 1 1 d . . . . .
C3_3 C 0.56302(7) 0.39333(13) 0.59288(7) 0.0270(3) Uani 1 1 d . . . . .
H3A_3 H 0.532071 0.468904 0.567034 0.032 Uiso 1 1 calc R U . . .
H3B_3 H 0.530795 0.309104 0.584072 0.032 Uiso 1 1 calc R U . . .
C4_3 C 0.58151(7) 0.42440(13) 0.67280(7) 0.0255(3) Uani 1 1 d . . . . .
C5_3 C 0.66760(8) 0.22507(13) 0.56936(7) 0.0284(3) Uani 1 1 d . . . . .
H5A_3 H 0.626538 0.172892 0.537932 0.043 Uiso 1 1 calc R U . . .
H5B_3 H 0.672302 0.190968 0.618004 0.043 Uiso 1 1 calc R U . . .
H5C_3 H 0.719251 0.215197 0.553582 0.043 Uiso 1 1 calc R U . . .
C6_3 C 0.63769(8) 0.42521(14) 0.49039(7) 0.0300(3) Uani 1 1 d . . . . .
H6A_3 H 0.600271 0.367068 0.458687 0.045 Uiso 1 1 calc R U . . .
H6B_3 H 0.690768 0.420933 0.476847 0.045 Uiso 1 1 calc R U . . .
H6C_3 H 0.618231 0.519211 0.486631 0.045 Uiso 1 1 calc R U . . .
C7_3 C 0.58398(8) 0.29436(14) 0.71779(7) 0.0316(3) Uani 1 1 d . . . . .
H7A_3 H 0.530915 0.251448 0.709380 0.047 Uiso 1 1 calc R U . . .
H7B_3 H 0.599083 0.317626 0.768154 0.047 Uiso 1 1 calc R U . . .
H7C_3 H 0.623526 0.231190 0.704490 0.047 Uiso 1 1 calc R U . . .
C8_3 C 0.51705(8) 0.51508(14) 0.69506(8) 0.0316(3) Uani 1 1 d . . . . .
H8A_3 H 0.465523 0.467099 0.686755 0.047 Uiso 1 1 calc R U . . .
H8B_3 H 0.512299 0.599091 0.667124 0.047 Uiso 1 1 calc R U . . .
H8C_3 H 0.532007 0.537218 0.745575 0.047 Uiso 1 1 calc R U . . .
C1_4 C 0.67453(7) 0.62096(12) 0.71718(6) 0.0234(3) Uani 1 1 d . . . . .
C2_4 C 0.65064(7) 0.74618(13) 0.68264(7) 0.0251(3) Uani 1 1 d . . . . .
C3_4 C 0.66620(8) 0.86695(13) 0.72086(7) 0.0302(3) Uani 1 1 d . . . . .
H3_4 H 0.651406 0.950786 0.697540 0.036 Uiso 1 1 calc R U . . .
C4_4 C 0.70242(8) 0.86872(14) 0.79152(8) 0.0327(3) Uani 1 1 d . . . . .
H4_4 H 0.711929 0.952376 0.816368 0.039 Uiso 1 1 calc R U . . .
C5_4 C 0.72451(8) 0.74743(14) 0.82534(7) 0.0309(3) Uani 1 1 d . . . . .
H5_4 H 0.748996 0.748090 0.873983 0.037 Uiso 1 1 calc R U . . .
C6_4 C 0.71162(7) 0.62351(13) 0.78956(7) 0.0259(3) Uani 1 1 d . . . . .
C7_4 C 0.60676(8) 0.76060(13) 0.60614(7) 0.0273(3) Uani 1 1 d . . . . .
H7_4 H 0.590218 0.667691 0.587994 0.033 Uiso 1 1 calc R U . . .
C8_4 C 0.66028(8) 0.82212(14) 0.55728(7) 0.0332(3) Uani 1 1 d . . . . .
H8A_4 H 0.629563 0.829821 0.508992 0.050 Uiso 1 1 calc R U . . .
H8B_4 H 0.706895 0.763231 0.557000 0.050 Uiso 1 1 calc R U . . .
H8C_4 H 0.678483 0.912501 0.574714 0.050 Uiso 1 1 calc R U . . .
C9_4 C 0.53058(8) 0.84784(14) 0.60080(8) 0.0344(3) Uani 1 1 d . . . . .
H9A_4 H 0.500341 0.844228 0.552191 0.052 Uiso 1 1 calc R U . . .
H9B_4 H 0.545618 0.942151 0.613169 0.052 Uiso 1 1 calc R U . . .
H9C_4 H 0.497218 0.812721 0.633626 0.052 Uiso 1 1 calc R U . . .
C10_4 C 0.73905(8) 0.49531(13) 0.83073(7) 0.0283(3) Uani 1 1 d . . . . .
H10_4 H 0.726959 0.416340 0.797672 0.034 Uiso 1 1 calc R U . . .
C11_4 C 0.69370(11) 0.47408(16) 0.89242(8) 0.0425(4) Uani 1 1 d . . . . .
H11A_4 H 0.706775 0.384331 0.913546 0.064 Uiso 1 1 calc R U . . .
H11B_4 H 0.635825 0.479856 0.874754 0.064 Uiso 1 1 calc R U . . .
H11C_4 H 0.709530 0.544507 0.928381 0.064 Uiso 1 1 calc R U . . .
C12_4 C 0.82983(9) 0.49789(15) 0.85791(7) 0.0358(3) Uani 1 1 d . . . . .
H12A_4 H 0.846500 0.412061 0.882087 0.054 Uiso 1 1 calc R U . . .
H12B_4 H 0.843086 0.573542 0.891223 0.054 Uiso 1 1 calc R U . . .
H12C_4 H 0.857926 0.509705 0.817801 0.054 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
C1_1 C2_1 1.4104(16) . ?
C1_1 C6_1 1.4113(17) . ?
C1_1 B1_1 1.6053(17) . ?
B1_1 N1_2 1.3944(17) . ?
B1_1 C1_3 1.6273(18) . ?
C2_1 C3_1 1.4033(17) . ?
C2_1 C7_1 1.5115(18) . ?
C3_1 C4_1 1.3873(19) . ?
C3_1 C8_1 1.5070(17) . ?
C4_1 C5_1 1.3874(18) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.4026(17) . ?
C5_1 C9_1 1.5080(18) . ?
C6_1 C10_1 1.5124(16) . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
N1_2 C1_2 1.4648(15) . ?
N1_2 C5_2 1.4709(15) . ?
C1_2 C2_2 1.5232(17) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C2_2 C3_2 1.5265(18) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 C4_2 1.5202(19) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 C5_2 1.5236(19) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
N1_3 C1_4 1.4478(15) . ?
N1_3 C1_3 1.4951(14) . ?
N1_3 C4_3 1.5065(15) . ?
C1_3 C2_3 1.5684(17) . ?
C1_3 H1_3 1.0000 . ?
C2_3 C6_3 1.5344(17) . ?
C2_3 C5_3 1.5356(17) . ?
C2_3 C3_3 1.5415(17) . ?
C3_3 C4_3 1.5375(17) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 C8_3 1.5280(17) . ?
C4_3 C7_3 1.5388(18) . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C1_4 C6_4 1.4166(17) . ?
C1_4 C2_4 1.4225(17) . ?
C2_4 C3_4 1.3957(18) . ?
C2_4 C7_4 1.5269(18) . ?
C3_4 C4_4 1.383(2) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.377(2) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.3965(18) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C10_4 1.5158(18) . ?
C7_4 C9_4 1.5378(18) . ?
C7_4 C8_4 1.5382(18) . ?
C7_4 H7_4 1.0000 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C10_4 C12_4 1.5331(19) . ?
C10_4 C11_4 1.5340(18) . ?
C10_4 H10_4 1.0000 . ?
C11_4 H11A_4 0.9800 . ?
C11_4 H11B_4 0.9800 . ?
C11_4 H11C_4 0.9800 . ?
C12_4 H12A_4 0.9800 . ?
C12_4 H12B_4 0.9800 . ?
C12_4 H12C_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
C2_1 C1_1 C6_1 118.71(11) . . ?
C2_1 C1_1 B1_1 121.53(11) . . ?
C6_1 C1_1 B1_1 119.70(10) . . ?
N1_2 B1_1 C1_1 118.14(11) . . ?
N1_2 B1_1 C1_3 126.43(11) . . ?
C1_1 B1_1 C1_3 115.41(10) . . ?
C3_1 C2_1 C1_1 120.44(11) . . ?
C3_1 C2_1 C7_1 117.55(11) . . ?
C1_1 C2_1 C7_1 121.98(11) . . ?
C4_1 C3_1 C2_1 119.06(11) . . ?
C4_1 C3_1 C8_1 119.88(11) . . ?
C2_1 C3_1 C8_1 121.05(12) . . ?
C3_1 C4_1 C5_1 122.02(11) . . ?
C3_1 C4_1 H4_1 119.0 . . ?
C5_1 C4_1 H4_1 119.0 . . ?
C4_1 C5_1 C6_1 118.89(12) . . ?
C4_1 C5_1 C9_1 119.67(12) . . ?
C6_1 C5_1 C9_1 121.44(12) . . ?
C5_1 C6_1 C1_1 120.65(11) . . ?
C5_1 C6_1 C10_1 119.28(11) . . ?
C1_1 C6_1 C10_1 119.99(11) . . ?
C2_1 C7_1 H7A_1 109.5 . . ?
C2_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C2_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C3_1 C8_1 H8A_1 109.5 . . ?
C3_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C3_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C5_1 C9_1 H9A_1 109.5 . . ?
C5_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C5_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C6_1 C10_1 H10A_1 109.5 . . ?
C6_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C6_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
B1_1 N1_2 C1_2 126.56(10) . . ?
B1_1 N1_2 C5_2 122.96(10) . . ?
C1_2 N1_2 C5_2 110.44(10) . . ?
N1_2 C1_2 C2_2 111.02(10) . . ?
N1_2 C1_2 H1A_2 109.4 . . ?
C2_2 C1_2 H1A_2 109.4 . . ?
N1_2 C1_2 H1B_2 109.4 . . ?
C2_2 C1_2 H1B_2 109.4 . . ?
H1A_2 C1_2 H1B_2 108.0 . . ?
C1_2 C2_2 C3_2 110.62(11) . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
C3_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
C3_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 108.1 . . ?
C4_2 C3_2 C2_2 110.20(10) . . ?
C4_2 C3_2 H3A_2 109.6 . . ?
C2_2 C3_2 H3A_2 109.6 . . ?
C4_2 C3_2 H3B_2 109.6 . . ?
C2_2 C3_2 H3B_2 109.6 . . ?
H3A_2 C3_2 H3B_2 108.1 . . ?
C3_2 C4_2 C5_2 109.97(11) . . ?
C3_2 C4_2 H4A_2 109.7 . . ?
C5_2 C4_2 H4A_2 109.7 . . ?
C3_2 C4_2 H4B_2 109.7 . . ?
C5_2 C4_2 H4B_2 109.7 . . ?
H4A_2 C4_2 H4B_2 108.2 . . ?
N1_2 C5_2 C4_2 112.64(10) . . ?
N1_2 C5_2 H5A_2 109.1 . . ?
C4_2 C5_2 H5A_2 109.1 . . ?
N1_2 C5_2 H5B_2 109.1 . . ?
C4_2 C5_2 H5B_2 109.1 . . ?
H5A_2 C5_2 H5B_2 107.8 . . ?
C1_4 N1_3 C1_3 116.18(9) . . ?
C1_4 N1_3 C4_3 118.79(9) . . ?
C1_3 N1_3 C4_3 111.51(9) . . ?
N1_3 C1_3 C2_3 106.05(9) . . ?
N1_3 C1_3 B1_1 119.07(10) . . ?
C2_3 C1_3 B1_1 117.69(10) . . ?
N1_3 C1_3 H1_3 104.0 . . ?
C2_3 C1_3 H1_3 104.0 . . ?
B1_1 C1_3 H1_3 104.0 . . ?
C6_3 C2_3 C5_3 107.73(10) . . ?
C6_3 C2_3 C3_3 111.12(10) . . ?
C5_3 C2_3 C3_3 110.13(10) . . ?
C6_3 C2_3 C1_3 109.58(10) . . ?
C5_3 C2_3 C1_3 115.66(10) . . ?
C3_3 C2_3 C1_3 102.59(9) . . ?
C4_3 C3_3 C2_3 107.81(10) . . ?
C4_3 C3_3 H3A_3 110.1 . . ?
C2_3 C3_3 H3A_3 110.1 . . ?
C4_3 C3_3 H3B_3 110.1 . . ?
C2_3 C3_3 H3B_3 110.1 . . ?
H3A_3 C3_3 H3B_3 108.5 . . ?
N1_3 C4_3 C8_3 113.68(10) . . ?
N1_3 C4_3 C3_3 103.15(9) . . ?
C8_3 C4_3 C3_3 111.40(11) . . ?
N1_3 C4_3 C7_3 110.69(10) . . ?
C8_3 C4_3 C7_3 106.18(10) . . ?
C3_3 C4_3 C7_3 111.88(11) . . ?
C2_3 C5_3 H5A_3 109.5 . . ?
C2_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
C2_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
C2_3 C6_3 H6A_3 109.5 . . ?
C2_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
C2_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
C4_3 C7_3 H7A_3 109.5 . . ?
C4_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C4_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C4_3 C8_3 H8A_3 109.5 . . ?
C4_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C4_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C6_4 C1_4 C2_4 118.66(11) . . ?
C6_4 C1_4 N1_3 117.67(11) . . ?
C2_4 C1_4 N1_3 123.68(11) . . ?
C3_4 C2_4 C1_4 118.80(12) . . ?
C3_4 C2_4 C7_4 116.00(11) . . ?
C1_4 C2_4 C7_4 125.18(11) . . ?
C4_4 C3_4 C2_4 122.23(13) . . ?
C4_4 C3_4 H3_4 118.9 . . ?
C2_4 C3_4 H3_4 118.9 . . ?
C5_4 C4_4 C3_4 119.04(12) . . ?
C5_4 C4_4 H4_4 120.5 . . ?
C3_4 C4_4 H4_4 120.5 . . ?
C4_4 C5_4 C6_4 121.32(12) . . ?
C4_4 C5_4 H5_4 119.3 . . ?
C6_4 C5_4 H5_4 119.3 . . ?
C5_4 C6_4 C1_4 119.93(12) . . ?
C5_4 C6_4 C10_4 117.67(11) . . ?
C1_4 C6_4 C10_4 122.39(11) . . ?
C2_4 C7_4 C9_4 112.02(11) . . ?
C2_4 C7_4 C8_4 112.43(11) . . ?
C9_4 C7_4 C8_4 108.56(11) . . ?
C2_4 C7_4 H7_4 107.9 . . ?
C9_4 C7_4 H7_4 107.9 . . ?
C8_4 C7_4 H7_4 107.9 . . ?
C7_4 C8_4 H8A_4 109.5 . . ?
C7_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C7_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C7_4 C9_4 H9A_4 109.5 . . ?
C7_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C7_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C6_4 C10_4 C12_4 111.03(11) . . ?
C6_4 C10_4 C11_4 111.40(11) . . ?
C12_4 C10_4 C11_4 110.49(11) . . ?
C6_4 C10_4 H10_4 107.9 . . ?
C12_4 C10_4 H10_4 107.9 . . ?
C11_4 C10_4 H10_4 107.9 . . ?
C10_4 C11_4 H11A_4 109.5 . . ?
C10_4 C11_4 H11B_4 109.5 . . ?
H11A_4 C11_4 H11B_4 109.5 . . ?
C10_4 C11_4 H11C_4 109.5 . . ?
H11A_4 C11_4 H11C_4 109.5 . . ?
H11B_4 C11_4 H11C_4 109.5 . . ?
C10_4 C12_4 H12A_4 109.5 . . ?
C10_4 C12_4 H12B_4 109.5 . . ?
H12A_4 C12_4 H12B_4 109.5 . . ?
C10_4 C12_4 H12C_4 109.5 . . ?
H12A_4 C12_4 H12C_4 109.5 . . ?
H12B_4 C12_4 H12C_4 109.5 . . ?


####################################################################### 
# 
# 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_MaWe103_MaWe_a
_database_code_depnum_ccdc_archive 'CCDC 2521125'
loop_
_audit_author_name
_audit_author_address
'Marco Weber'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2026-01-07 deposited with the CCDC.	2026-02-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT414_MaWe103_MaWe_a      
;
PROBLEM: Short Intra D-H..H-X       H1_2     ..H5B_3    .       1.88 Ang.  
RESPONSE: "Due to the increased steric demand near the boron centre, the
N-bonded piperidine proton must orientate towards the  CH3 unit of CAAC,
as the repulsive interactions with a piperidine CH2 group would be larger."
;

_audit_creation_method           'CIF-fill 1.5c (K.Radacki, 2005-23)'
_audit_creation_date             2024-07-04
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C35 H55 B N2, C30 H44 B Cl N'
_chemical_formula_sum            'C65 H99 B2 Cl N3'
_chemical_formula_weight         979.54
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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


_cell_length_a                   17.7397(2)
_cell_length_b                   19.4055(2)
_cell_length_c                   34.7313(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11956.2(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28864
_cell_measurement_theta_min      3.3330
_cell_measurement_theta_max      71.0180

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_F_000             4296
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88882
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.128a (Rigaku Oxford Diffraction, 2024) Empirical 
 absorption correction using spherical harmonics, implemented in SCALE3 
 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystals were grown at 25 °C from saturated solution in pentane. 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).
;
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.920
_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     64.00  91.00   0.50    2.31    --   75.05-125.00  60.00   54
  2  ω     34.00  61.00   0.50    2.31    --   75.05-125.00  60.00   54
  3  ω     39.00  69.00   0.50    2.31    --   60.09-125.00  30.00   60
  4  ω     44.00  79.00   0.50    2.31    --   73.60-125.00-150.00   70
  5  ω   -120.00 -61.00   0.50    2.31    --  -75.12 -15.00-180.00  118
  6  ω   -111.00 -70.00   0.50    2.31    --  -75.12 -15.00-120.00   82
  7  ω    -59.00 -29.00   0.50    2.31    --  -61.72 125.00-180.00   60
  8  ω    -92.00 -34.00   0.50    2.31    --  -71.97 125.00-150.00  116
  9  ω    -90.00 -62.00   0.50    2.31    --  -71.97 125.00 -60.00   56
 10  ω    -57.00 -32.00   0.50    2.31    --  -71.97 125.00 -60.00   50
 11  ω    -75.00 -21.00   0.50    2.31    --  -61.72 125.00  30.00  108
 12  ω    -71.00 -22.00   0.50    2.31    --  -61.72 125.00 120.00   98
 13  ω   -111.00 -59.00   0.50    2.31    --  -75.12 -15.00 120.00  104
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0612937000
_diffrn_orient_matrix_UB_12      0.0546973000
_diffrn_orient_matrix_UB_13      0.0075059000
_diffrn_orient_matrix_UB_21      0.0289956000
_diffrn_orient_matrix_UB_22      -0.0424154000
_diffrn_orient_matrix_UB_23      0.0344866000
_diffrn_orient_matrix_UB_31      0.0543485000
_diffrn_orient_matrix_UB_32      -0.0388949000
_diffrn_orient_matrix_UB_33      -0.0268396000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            48828
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         3.562
_diffrn_reflns_theta_max         71.329
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11358
_reflns_number_gt                10032
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.43.128a (Rigaku OD, 2024)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.128a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.128a (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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0671P)²+6.4444P] 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         11358
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1373
_refine_ls_wR_factor_gt          0.1341
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.041
_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
C1_1 C 0.35300(9) 0.42870(8) 0.26048(5) 0.0270(3) Uani 1 1 d . . . . .
B1_1 B 0.37731(10) 0.49223(9) 0.23350(6) 0.0282(4) Uani 1 1 d . . . . .
C2_1 C 0.40986(9) 0.38725(8) 0.27758(5) 0.0296(3) Uani 1 1 d . . . . .
C3_1 C 0.39154(10) 0.33765(9) 0.30566(5) 0.0329(4) Uani 1 1 d . . . . .
C4_1 C 0.31677(10) 0.32801(9) 0.31563(5) 0.0339(4) Uani 1 1 d . . . . .
H4_1 H 0.304643 0.295462 0.335094 0.041 Uiso 1 1 calc R U . . .
C5_1 C 0.25905(10) 0.36443(8) 0.29806(5) 0.0317(4) Uani 1 1 d . . . . .
C6_1 C 0.27716(9) 0.41512(8) 0.27065(5) 0.0279(3) Uani 1 1 d . . . . .
C7_1 C 0.49128(10) 0.39220(9) 0.26496(6) 0.0364(4) Uani 1 1 d . . . . .
H7A_1 H 0.508807 0.346803 0.256443 0.055 Uiso 1 1 calc R U . . .
H7B_1 H 0.522273 0.407916 0.286607 0.055 Uiso 1 1 calc R U . . .
H7C_1 H 0.495513 0.425098 0.243663 0.055 Uiso 1 1 calc R U . . .
C8_1 C 0.45139(12) 0.29338(10) 0.32429(6) 0.0438(4) Uani 1 1 d . . . . .
H8A_1 H 0.475954 0.264988 0.304615 0.066 Uiso 1 1 calc R U . . .
H8B_1 H 0.428034 0.263470 0.343645 0.066 Uiso 1 1 calc R U . . .
H8C_1 H 0.488994 0.322974 0.336694 0.066 Uiso 1 1 calc R U . . .
C9_1 C 0.17814(10) 0.34872(10) 0.30838(6) 0.0407(4) Uani 1 1 d . . . . .
H9A_1 H 0.152818 0.327666 0.286233 0.061 Uiso 1 1 calc R U . . .
H9B_1 H 0.152237 0.391532 0.315383 0.061 Uiso 1 1 calc R U . . .
H9C_1 H 0.176862 0.316775 0.330225 0.061 Uiso 1 1 calc R U . . .
C10_1 C 0.21349(9) 0.45340(9) 0.25149(5) 0.0332(4) Uani 1 1 d . . . . .
H10A_1 H 0.233980 0.484893 0.232076 0.050 Uiso 1 1 calc R U . . .
H10B_1 H 0.185602 0.479826 0.270864 0.050 Uiso 1 1 calc R U . . .
H10C_1 H 0.179485 0.420379 0.239081 0.050 Uiso 1 1 calc R U . . .
N1_2 N 0.39072(8) 0.56108(7) 0.25832(4) 0.0296(3) Uani 1 1 d . . . . .
H1_2 H 0.4094(12) 0.5931(11) 0.2414(6) 0.044 Uiso 1 1 d . U . . .
C1_2 C 0.31992(10) 0.59439(9) 0.27282(6) 0.0366(4) Uani 1 1 d . . . . .
H1A_2 H 0.297182 0.565107 0.293061 0.044 Uiso 1 1 calc R U . . .
H1B_2 H 0.283244 0.598372 0.251450 0.044 Uiso 1 1 calc R U . . .
C2_2 C 0.33598(11) 0.66571(9) 0.28921(6) 0.0394(4) Uani 1 1 d . . . . .
H2A_2 H 0.354457 0.696186 0.268391 0.047 Uiso 1 1 calc R U . . .
H2B_2 H 0.288707 0.685687 0.299452 0.047 Uiso 1 1 calc R U . . .
C3_2 C 0.39445(11) 0.66253(9) 0.32116(5) 0.0366(4) Uani 1 1 d . . . . .
H3A_2 H 0.372939 0.638286 0.343711 0.044 Uiso 1 1 calc R U . . .
H3B_2 H 0.407918 0.709884 0.329237 0.044 Uiso 1 1 calc R U . . .
C4_2 C 0.46504(10) 0.62492(9) 0.30759(5) 0.0368(4) Uani 1 1 d . . . . .
H4A_2 H 0.491056 0.653281 0.287974 0.044 Uiso 1 1 calc R U . . .
H4B_2 H 0.499805 0.618849 0.329629 0.044 Uiso 1 1 calc R U . . .
C5_2 C 0.44654(10) 0.55482(9) 0.29051(5) 0.0331(4) Uani 1 1 d . . . . .
H5A_2 H 0.493326 0.533210 0.280731 0.040 Uiso 1 1 calc R U . . .
H5B_2 H 0.425580 0.524644 0.310851 0.040 Uiso 1 1 calc R U . . .
N1_3 N 0.37916(7) 0.44824(7) 0.16437(4) 0.0274(3) Uani 1 1 d . . . . .
C1_3 C 0.39327(9) 0.50058(8) 0.19310(5) 0.0280(3) Uani 1 1 d . . . . .
C2_3 C 0.43786(10) 0.55983(9) 0.17288(5) 0.0339(4) Uani 1 1 d . . . . .
C3_3 C 0.44569(11) 0.53357(9) 0.13108(5) 0.0375(4) Uani 1 1 d . . . . .
H3A_3 H 0.408547 0.556821 0.114233 0.045 Uiso 1 1 calc R U . . .
H3B_3 H 0.496894 0.543460 0.121175 0.045 Uiso 1 1 calc R U . . .
C4_3 C 0.43139(10) 0.45518(9) 0.13147(5) 0.0322(4) Uani 1 1 d . . . . .
C5_3 C 0.39825(12) 0.63077(9) 0.17212(6) 0.0419(4) Uani 1 1 d . . . . .
H5A_3 H 0.425422 0.661751 0.154683 0.063 Uiso 1 1 calc R U . . .
H5B_3 H 0.397946 0.650417 0.198112 0.063 Uiso 1 1 calc R U . . .
H5C_3 H 0.346288 0.625119 0.163081 0.063 Uiso 1 1 calc R U . . .
C6_3 C 0.51723(11) 0.57081(10) 0.19018(5) 0.0392(4) Uani 1 1 d . . . . .
H6A_3 H 0.544600 0.526943 0.190312 0.059 Uiso 1 1 calc R U . . .
H6B_3 H 0.512520 0.587980 0.216610 0.059 Uiso 1 1 calc R U . . .
H6C_3 H 0.544901 0.604469 0.174602 0.059 Uiso 1 1 calc R U . . .
C7_3 C 0.50538(10) 0.41623(10) 0.13865(6) 0.0386(4) Uani 1 1 d . . . . .
H7A_3 H 0.542609 0.429659 0.119203 0.058 Uiso 1 1 calc R U . . .
H7B_3 H 0.496208 0.366519 0.137005 0.058 Uiso 1 1 calc R U . . .
H7C_3 H 0.524547 0.427654 0.164334 0.058 Uiso 1 1 calc R U . . .
C8_3 C 0.39692(11) 0.43165(10) 0.09342(5) 0.0387(4) Uani 1 1 d . . . . .
H8A_3 H 0.433415 0.438577 0.072590 0.058 Uiso 1 1 calc R U . . .
H8B_3 H 0.351351 0.458585 0.088123 0.058 Uiso 1 1 calc R U . . .
H8C_3 H 0.383850 0.382673 0.095098 0.058 Uiso 1 1 calc R U . . .
C1_4 C 0.30904(9) 0.41224(8) 0.16255(4) 0.0271(3) Uani 1 1 d . . . . .
C2_4 C 0.30651(9) 0.34126(8) 0.17169(5) 0.0290(3) Uani 1 1 d . . . . .
C3_4 C 0.23776(10) 0.30657(9) 0.17062(5) 0.0358(4) Uani 1 1 d . . . . .
H3_4 H 0.236325 0.258792 0.176537 0.043 Uiso 1 1 calc R U . . .
C4_4 C 0.17168(10) 0.34013(10) 0.16116(5) 0.0394(4) Uani 1 1 d . . . . .
H4_4 H 0.125198 0.315827 0.161029 0.047 Uiso 1 1 calc R U . . .
C5_4 C 0.17370(10) 0.40918(10) 0.15190(5) 0.0384(4) Uani 1 1 d . . . . .
H5_4 H 0.128135 0.432130 0.145400 0.046 Uiso 1 1 calc R U . . .
C6_4 C 0.24140(10) 0.44623(9) 0.15186(5) 0.0318(4) Uani 1 1 d . . . . .
C7_4 C 0.37684(10) 0.30154(8) 0.18302(5) 0.0323(4) Uani 1 1 d . . . . .
H7_4 H 0.417025 0.335645 0.189702 0.039 Uiso 1 1 calc R U . . .
C8_4 C 0.40557(11) 0.25729(9) 0.14931(5) 0.0377(4) Uani 1 1 d . . . . .
H8A_4 H 0.369066 0.220669 0.143842 0.057 Uiso 1 1 calc R U . . .
H8B_4 H 0.454188 0.236716 0.156190 0.057 Uiso 1 1 calc R U . . .
H8C_4 H 0.411742 0.286304 0.126433 0.057 Uiso 1 1 calc R U . . .
C9_4 C 0.36377(12) 0.25547(9) 0.21813(6) 0.0395(4) Uani 1 1 d . . . . .
H9A_4 H 0.333945 0.215197 0.210534 0.059 Uiso 1 1 calc R U . . .
H9B_4 H 0.336545 0.281464 0.237929 0.059 Uiso 1 1 calc R U . . .
H9C_4 H 0.412435 0.240251 0.228422 0.059 Uiso 1 1 calc R U . . .
C10_4 C 0.23972(11) 0.52135(9) 0.13925(5) 0.0387(4) Uani 1 1 d . . . . .
H10_4 H 0.292879 0.538467 0.138698 0.046 Uiso 1 1 calc R U . . .
C11_4 C 0.20706(13) 0.52939(11) 0.09865(6) 0.0470(5) Uani 1 1 d . . . . .
H11A_4 H 0.236278 0.501291 0.080560 0.070 Uiso 1 1 calc R U . . .
H11B_4 H 0.209629 0.577881 0.090883 0.070 Uiso 1 1 calc R U . . .
H11C_4 H 0.154405 0.514124 0.098531 0.070 Uiso 1 1 calc R U . . .
C12_4 C 0.19524(14) 0.56733(11) 0.16680(6) 0.0526(6) Uani 1 1 d . . . . .
H12A_4 H 0.192091 0.614016 0.156169 0.079 Uiso 1 1 calc R U . . .
H12B_4 H 0.220782 0.568799 0.191807 0.079 Uiso 1 1 calc R U . . .
H12C_4 H 0.144321 0.548653 0.170100 0.079 Uiso 1 1 calc R U . . .
Cl1_5 Cl 0.37904(3) 0.76129(2) 0.41539(2) 0.04091(13) Uani 1 1 d . . . . .
C1_5 C 0.34854(9) 0.61933(8) 0.42251(4) 0.0263(3) Uani 1 1 d . . . . .
B1_5 B 0.35221(10) 0.68955(9) 0.44593(5) 0.0284(4) Uani 1 1 d . . . . .
C2_5 C 0.28040(9) 0.59996(8) 0.40469(5) 0.0275(3) Uani 1 1 d . . . . .
C3_5 C 0.27685(9) 0.54051(9) 0.38199(5) 0.0303(3) Uani 1 1 d . . . . .
C4_5 C 0.34136(10) 0.50091(8) 0.37720(5) 0.0310(4) Uani 1 1 d . . . . .
H4_5 H 0.338723 0.460198 0.362073 0.037 Uiso 1 1 calc R U . . .
C5_5 C 0.40970(10) 0.51914(9) 0.39392(5) 0.0314(4) Uani 1 1 d . . . . .
C6_5 C 0.41374(9) 0.57928(8) 0.41628(5) 0.0294(3) Uani 1 1 d . . . . .
C7_5 C 0.21084(10) 0.64436(9) 0.40838(5) 0.0353(4) Uani 1 1 d . . . . .
H7A_5 H 0.200610 0.667050 0.383719 0.053 Uiso 1 1 calc R U . . .
H7B_5 H 0.219058 0.679335 0.428297 0.053 Uiso 1 1 calc R U . . .
H7C_5 H 0.167708 0.615504 0.415519 0.053 Uiso 1 1 calc R U . . .
C8_5 C 0.20493(11) 0.51910(11) 0.36220(6) 0.0431(5) Uani 1 1 d . . . . .
H8A_5 H 0.186594 0.557083 0.346137 0.065 Uiso 1 1 calc R U . . .
H8B_5 H 0.166823 0.507615 0.381595 0.065 Uiso 1 1 calc R U . . .
H8C_5 H 0.214633 0.478700 0.346017 0.065 Uiso 1 1 calc R U . . .
C9_5 C 0.47834(11) 0.47511(10) 0.38686(6) 0.0431(4) Uani 1 1 d . . . . .
H9A_5 H 0.464611 0.435921 0.370505 0.065 Uiso 1 1 calc R U . . .
H9B_5 H 0.497838 0.458151 0.411503 0.065 Uiso 1 1 calc R U . . .
H9C_5 H 0.517199 0.502637 0.373987 0.065 Uiso 1 1 calc R U . . .
C10_5 C 0.48907(10) 0.60113(10) 0.43259(6) 0.0389(4) Uani 1 1 d . . . . .
H10A_5 H 0.523208 0.613277 0.411469 0.058 Uiso 1 1 calc R U . . .
H10B_5 H 0.510759 0.563077 0.447470 0.058 Uiso 1 1 calc R U . . .
H10C_5 H 0.482055 0.641184 0.449393 0.058 Uiso 1 1 calc R U . . .
N1_6 N 0.32533(7) 0.75732(7) 0.50877(4) 0.0270(3) Uani 1 1 d . . . . .
C1_6 C 0.33331(9) 0.69803(8) 0.48803(5) 0.0277(3) Uani 1 1 d . . . . .
C2_6 C 0.31787(10) 0.63677(9) 0.51485(5) 0.0319(4) Uani 1 1 d . . . . .
C3_6 C 0.31904(12) 0.66961(10) 0.55508(5) 0.0398(4) Uani 1 1 d . . . . .
H3A_6 H 0.280921 0.647556 0.571860 0.048 Uiso 1 1 calc R U . . .
H3B_6 H 0.369283 0.663765 0.567055 0.048 Uiso 1 1 calc R U . . .
C4_6 C 0.30113(10) 0.74632(9) 0.54992(5) 0.0323(4) Uani 1 1 d . . . . .
C5_6 C 0.24296(11) 0.60159(9) 0.50499(5) 0.0373(4) Uani 1 1 d . . . . .
H5A_6 H 0.202505 0.635985 0.504778 0.056 Uiso 1 1 calc R U . . .
H5B_6 H 0.231798 0.566293 0.524349 0.056 Uiso 1 1 calc R U . . .
H5C_6 H 0.246671 0.580014 0.479554 0.056 Uiso 1 1 calc R U . . .
C6_6 C 0.38047(12) 0.58171(10) 0.51355(6) 0.0440(4) Uani 1 1 d . . . . .
H6A_6 H 0.379853 0.558723 0.488433 0.066 Uiso 1 1 calc R U . . .
H6B_6 H 0.371799 0.547649 0.533907 0.066 Uiso 1 1 calc R U . . .
H6C_6 H 0.429562 0.603776 0.517499 0.066 Uiso 1 1 calc R U . . .
C7_6 C 0.34375(12) 0.79073(11) 0.57839(5) 0.0455(5) Uani 1 1 d . . . . .
H7A_6 H 0.397349 0.778550 0.577788 0.068 Uiso 1 1 calc R U . . .
H7B_6 H 0.323787 0.783029 0.604342 0.068 Uiso 1 1 calc R U . . .
H7C_6 H 0.337704 0.839374 0.571456 0.068 Uiso 1 1 calc R U . . .
C8_6 C 0.21728(11) 0.76069(11) 0.55489(6) 0.0454(5) Uani 1 1 d . . . . .
H8A_6 H 0.207527 0.809801 0.550585 0.068 Uiso 1 1 calc R U . . .
H8B_6 H 0.201792 0.748154 0.581051 0.068 Uiso 1 1 calc R U . . .
H8C_6 H 0.188585 0.733379 0.536223 0.068 Uiso 1 1 calc R U . . .
C1_7 C 0.34040(9) 0.82563(8) 0.49438(5) 0.0297(3) Uani 1 1 d . . . . .
C2_7 C 0.41428(10) 0.85145(9) 0.49819(5) 0.0354(4) Uani 1 1 d . . . . .
C3_7 C 0.42871(11) 0.91807(10) 0.48534(6) 0.0447(5) Uani 1 1 d . . . . .
H3_7 H 0.477827 0.936893 0.488194 0.054 Uiso 1 1 calc R U . . .
C4_7 C 0.37278(13) 0.95716(10) 0.46853(7) 0.0495(5) Uani 1 1 d . . . . .
H4_7 H 0.383596 1.002559 0.459916 0.059 Uiso 1 1 calc R U . . .
C5_7 C 0.30087(12) 0.93047(9) 0.46417(6) 0.0438(5) Uani 1 1 d . . . . .
H5_7 H 0.262954 0.957779 0.452322 0.053 Uiso 1 1 calc R U . . .
C6_7 C 0.28317(10) 0.86443(9) 0.47681(5) 0.0344(4) Uani 1 1 d . . . . .
C7_7 C 0.47926(10) 0.80859(10) 0.51393(6) 0.0422(4) Uani 1 1 d . . . . .
H7_7 H 0.457792 0.764737 0.524344 0.051 Uiso 1 1 calc R U . . .
C8_7 C 0.53444(12) 0.78988(11) 0.48167(7) 0.0537(6) Uani 1 1 d . . . . .
H8A_7 H 0.507079 0.767052 0.460734 0.081 Uiso 1 1 calc R U . . .
H8B_7 H 0.573185 0.758728 0.491740 0.081 Uiso 1 1 calc R U . . .
H8C_7 H 0.558362 0.831899 0.471881 0.081 Uiso 1 1 calc R U . . .
C9_7 C 0.52211(13) 0.84446(12) 0.54667(8) 0.0590(6) Uani 1 1 d . . . . .
H9A_7 H 0.548395 0.884996 0.536530 0.089 Uiso 1 1 calc R U . . .
H9B_7 H 0.558895 0.812435 0.557759 0.089 Uiso 1 1 calc R U . . .
H9C_7 H 0.486384 0.858852 0.566639 0.089 Uiso 1 1 calc R U . . .
C10_7 C 0.20415(10) 0.83732(9) 0.46896(6) 0.0384(4) Uani 1 1 d . . . . .
H10_7 H 0.199811 0.790334 0.480573 0.046 Uiso 1 1 calc R U . . .
C11_7 C 0.14310(12) 0.88355(11) 0.48692(7) 0.0516(5) Uani 1 1 d . . . . .
H11A_7 H 0.144008 0.928885 0.474495 0.077 Uiso 1 1 calc R U . . .
H11B_7 H 0.152898 0.888873 0.514529 0.077 Uiso 1 1 calc R U . . .
H11C_7 H 0.093502 0.862343 0.483176 0.077 Uiso 1 1 calc R U . . .
C12_7 C 0.18988(14) 0.83124(11) 0.42548(6) 0.0509(5) Uani 1 1 d . . . . .
H12A_7 H 0.191369 0.877175 0.413783 0.076 Uiso 1 1 calc R U . . .
H12B_7 H 0.140269 0.810477 0.421071 0.076 Uiso 1 1 calc R U . . .
H12C_7 H 0.228901 0.802184 0.413843 0.076 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
C1_1 C6_1 1.416(2) . ?
C1_1 C2_1 1.420(2) . ?
C1_1 B1_1 1.607(2) . ?
B1_1 C1_3 1.440(3) . ?
B1_1 N1_2 1.608(2) . ?
C2_1 C3_1 1.408(2) . ?
C2_1 C7_1 1.512(2) . ?
C3_1 C4_1 1.383(3) . ?
C3_1 C8_1 1.511(2) . ?
C4_1 C5_1 1.386(3) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.406(2) . ?
C5_1 C9_1 1.511(2) . ?
C6_1 C10_1 1.507(2) . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
N1_2 C5_2 1.499(2) . ?
N1_2 C1_2 1.500(2) . ?
N1_2 H1_2 0.92(2) . ?
C1_2 C2_2 1.523(2) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C2_2 C3_2 1.520(3) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 C4_2 1.524(3) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 C5_2 1.520(2) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5B_2 0.9900 . ?
N1_3 C1_4 1.428(2) . ?
N1_3 C1_3 1.446(2) . ?
N1_3 C4_3 1.477(2) . ?
C1_3 C2_3 1.562(2) . ?
C2_3 C3_3 1.545(2) . ?
C2_3 C5_3 1.546(3) . ?
C2_3 C6_3 1.546(3) . ?
C3_3 C4_3 1.542(2) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 C8_3 1.526(2) . ?
C4_3 C7_3 1.535(2) . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C1_4 C2_4 1.414(2) . ?
C1_4 C6_4 1.419(2) . ?
C2_4 C3_4 1.394(2) . ?
C2_4 C7_4 1.518(2) . ?
C3_4 C4_4 1.381(3) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.379(3) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.400(3) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C10_4 1.522(2) . ?
C7_4 C9_4 1.530(3) . ?
C7_4 C8_4 1.539(2) . ?
C7_4 H7_4 1.0000 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C10_4 C12_4 1.528(3) . ?
C10_4 C11_4 1.532(3) . ?
C10_4 H10_4 1.0000 . ?
C11_4 H11A_4 0.9800 . ?
C11_4 H11B_4 0.9800 . ?
C11_4 H11C_4 0.9800 . ?
C12_4 H12A_4 0.9800 . ?
C12_4 H12B_4 0.9800 . ?
C12_4 H12C_4 0.9800 . ?
Cl1_5 B1_5 1.8137(19) . ?
C1_5 C2_5 1.409(2) . ?
C1_5 C6_5 1.410(2) . ?
C1_5 B1_5 1.588(2) . ?
B1_5 C1_6 1.509(2) . ?
C2_5 C3_5 1.399(2) . ?
C2_5 C7_5 1.510(2) . ?
C3_5 C4_5 1.388(2) . ?
C3_5 C8_5 1.507(2) . ?
C4_5 C5_5 1.390(2) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.404(2) . ?
C5_5 C9_5 1.508(2) . ?
C6_5 C10_5 1.512(2) . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
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 . ?
N1_6 C1_6 1.365(2) . ?
N1_6 C1_7 1.442(2) . ?
N1_6 C4_6 1.507(2) . ?
C1_6 C2_6 1.535(2) . ?
C2_6 C5_6 1.533(2) . ?
C2_6 C3_6 1.536(2) . ?
C2_6 C6_6 1.542(3) . ?
C3_6 C4_6 1.533(3) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3B_6 0.9900 . ?
C4_6 C7_6 1.514(2) . ?
C4_6 C8_6 1.523(3) . ?
C5_6 H5A_6 0.9800 . ?
C5_6 H5B_6 0.9800 . ?
C5_6 H5C_6 0.9800 . ?
C6_6 H6A_6 0.9800 . ?
C6_6 H6B_6 0.9800 . ?
C6_6 H6C_6 0.9800 . ?
C7_6 H7A_6 0.9800 . ?
C7_6 H7B_6 0.9800 . ?
C7_6 H7C_6 0.9800 . ?
C8_6 H8A_6 0.9800 . ?
C8_6 H8B_6 0.9800 . ?
C8_6 H8C_6 0.9800 . ?
C1_7 C6_7 1.404(3) . ?
C1_7 C2_7 1.409(2) . ?
C2_7 C3_7 1.391(3) . ?
C2_7 C7_7 1.523(3) . ?
C3_7 C4_7 1.379(3) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.385(3) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.391(3) . ?
C5_7 H5_7 0.9500 . ?
C6_7 C10_7 1.522(3) . ?
C7_7 C8_7 1.531(3) . ?
C7_7 C9_7 1.535(3) . ?
C7_7 H7_7 1.0000 . ?
C8_7 H8A_7 0.9800 . ?
C8_7 H8B_7 0.9800 . ?
C8_7 H8C_7 0.9800 . ?
C9_7 H9A_7 0.9800 . ?
C9_7 H9B_7 0.9800 . ?
C9_7 H9C_7 0.9800 . ?
C10_7 C12_7 1.536(3) . ?
C10_7 C11_7 1.539(3) . ?
C10_7 H10_7 1.0000 . ?
C11_7 H11A_7 0.9800 . ?
C11_7 H11B_7 0.9800 . ?
C11_7 H11C_7 0.9800 . ?
C12_7 H12A_7 0.9800 . ?
C12_7 H12B_7 0.9800 . ?
C12_7 H12C_7 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
C6_1 C1_1 C2_1 117.71(15) . . ?
C6_1 C1_1 B1_1 122.90(14) . . ?
C2_1 C1_1 B1_1 119.19(14) . . ?
C1_3 B1_1 C1_1 134.98(15) . . ?
C1_3 B1_1 N1_2 113.56(14) . . ?
C1_1 B1_1 N1_2 111.37(14) . . ?
C3_1 C2_1 C1_1 120.85(15) . . ?
C3_1 C2_1 C7_1 117.68(15) . . ?
C1_1 C2_1 C7_1 121.40(15) . . ?
C4_1 C3_1 C2_1 119.15(16) . . ?
C4_1 C3_1 C8_1 119.31(16) . . ?
C2_1 C3_1 C8_1 121.52(16) . . ?
C3_1 C4_1 C5_1 121.95(16) . . ?
C3_1 C4_1 H4_1 119.0 . . ?
C5_1 C4_1 H4_1 119.0 . . ?
C4_1 C5_1 C6_1 119.08(15) . . ?
C4_1 C5_1 C9_1 119.65(16) . . ?
C6_1 C5_1 C9_1 121.27(16) . . ?
C5_1 C6_1 C1_1 121.09(15) . . ?
C5_1 C6_1 C10_1 118.20(15) . . ?
C1_1 C6_1 C10_1 120.69(15) . . ?
C2_1 C7_1 H7A_1 109.5 . . ?
C2_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C2_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C3_1 C8_1 H8A_1 109.5 . . ?
C3_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C3_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C5_1 C9_1 H9A_1 109.5 . . ?
C5_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C5_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C6_1 C10_1 H10A_1 109.5 . . ?
C6_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C6_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C5_2 N1_2 C1_2 109.74(13) . . ?
C5_2 N1_2 B1_1 115.50(13) . . ?
C1_2 N1_2 B1_1 114.48(13) . . ?
C5_2 N1_2 H1_2 107.1(14) . . ?
C1_2 N1_2 H1_2 103.0(14) . . ?
B1_1 N1_2 H1_2 105.8(13) . . ?
N1_2 C1_2 C2_2 111.13(15) . . ?
N1_2 C1_2 H1A_2 109.4 . . ?
C2_2 C1_2 H1A_2 109.4 . . ?
N1_2 C1_2 H1B_2 109.4 . . ?
C2_2 C1_2 H1B_2 109.4 . . ?
H1A_2 C1_2 H1B_2 108.0 . . ?
C3_2 C2_2 C1_2 111.32(15) . . ?
C3_2 C2_2 H2A_2 109.4 . . ?
C1_2 C2_2 H2A_2 109.4 . . ?
C3_2 C2_2 H2B_2 109.4 . . ?
C1_2 C2_2 H2B_2 109.4 . . ?
H2A_2 C2_2 H2B_2 108.0 . . ?
C2_2 C3_2 C4_2 110.74(15) . . ?
C2_2 C3_2 H3A_2 109.5 . . ?
C4_2 C3_2 H3A_2 109.5 . . ?
C2_2 C3_2 H3B_2 109.5 . . ?
C4_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 108.1 . . ?
C5_2 C4_2 C3_2 111.83(15) . . ?
C5_2 C4_2 H4A_2 109.2 . . ?
C3_2 C4_2 H4A_2 109.2 . . ?
C5_2 C4_2 H4B_2 109.2 . . ?
C3_2 C4_2 H4B_2 109.2 . . ?
H4A_2 C4_2 H4B_2 107.9 . . ?
N1_2 C5_2 C4_2 111.18(14) . . ?
N1_2 C5_2 H5A_2 109.4 . . ?
C4_2 C5_2 H5A_2 109.4 . . ?
N1_2 C5_2 H5B_2 109.4 . . ?
C4_2 C5_2 H5B_2 109.4 . . ?
H5A_2 C5_2 H5B_2 108.0 . . ?
C1_4 N1_3 C1_3 121.67(13) . . ?
C1_4 N1_3 C4_3 123.82(13) . . ?
C1_3 N1_3 C4_3 111.18(13) . . ?
B1_1 C1_3 N1_3 124.00(14) . . ?
B1_1 C1_3 C2_3 128.33(14) . . ?
N1_3 C1_3 C2_3 107.13(13) . . ?
C3_3 C2_3 C5_3 108.58(14) . . ?
C3_3 C2_3 C6_3 109.20(15) . . ?
C5_3 C2_3 C6_3 107.33(15) . . ?
C3_3 C2_3 C1_3 103.01(13) . . ?
C5_3 C2_3 C1_3 115.66(15) . . ?
C6_3 C2_3 C1_3 112.81(14) . . ?
C4_3 C3_3 C2_3 107.60(14) . . ?
C4_3 C3_3 H3A_3 110.2 . . ?
C2_3 C3_3 H3A_3 110.2 . . ?
C4_3 C3_3 H3B_3 110.2 . . ?
C2_3 C3_3 H3B_3 110.2 . . ?
H3A_3 C3_3 H3B_3 108.5 . . ?
N1_3 C4_3 C8_3 113.03(14) . . ?
N1_3 C4_3 C7_3 111.44(14) . . ?
C8_3 C4_3 C7_3 109.64(15) . . ?
N1_3 C4_3 C3_3 101.53(13) . . ?
C8_3 C4_3 C3_3 110.70(15) . . ?
C7_3 C4_3 C3_3 110.27(15) . . ?
C2_3 C5_3 H5A_3 109.5 . . ?
C2_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
C2_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
C2_3 C6_3 H6A_3 109.5 . . ?
C2_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
C2_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
C4_3 C7_3 H7A_3 109.5 . . ?
C4_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C4_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C4_3 C8_3 H8A_3 109.5 . . ?
C4_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C4_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C2_4 C1_4 C6_4 118.99(15) . . ?
C2_4 C1_4 N1_3 119.61(14) . . ?
C6_4 C1_4 N1_3 121.40(15) . . ?
C3_4 C2_4 C1_4 119.49(15) . . ?
C3_4 C2_4 C7_4 118.74(15) . . ?
C1_4 C2_4 C7_4 121.77(15) . . ?
C4_4 C3_4 C2_4 121.44(17) . . ?
C4_4 C3_4 H3_4 119.3 . . ?
C2_4 C3_4 H3_4 119.3 . . ?
C5_4 C4_4 C3_4 119.48(17) . . ?
C5_4 C4_4 H4_4 120.3 . . ?
C3_4 C4_4 H4_4 120.3 . . ?
C4_4 C5_4 C6_4 121.45(16) . . ?
C4_4 C5_4 H5_4 119.3 . . ?
C6_4 C5_4 H5_4 119.3 . . ?
C5_4 C6_4 C1_4 119.12(16) . . ?
C5_4 C6_4 C10_4 118.38(16) . . ?
C1_4 C6_4 C10_4 122.48(16) . . ?
C2_4 C7_4 C9_4 112.25(15) . . ?
C2_4 C7_4 C8_4 110.99(14) . . ?
C9_4 C7_4 C8_4 109.31(14) . . ?
C2_4 C7_4 H7_4 108.1 . . ?
C9_4 C7_4 H7_4 108.1 . . ?
C8_4 C7_4 H7_4 108.1 . . ?
C7_4 C8_4 H8A_4 109.5 . . ?
C7_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C7_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C7_4 C9_4 H9A_4 109.5 . . ?
C7_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C7_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C6_4 C10_4 C12_4 112.90(17) . . ?
C6_4 C10_4 C11_4 111.68(15) . . ?
C12_4 C10_4 C11_4 108.77(15) . . ?
C6_4 C10_4 H10_4 107.8 . . ?
C12_4 C10_4 H10_4 107.8 . . ?
C11_4 C10_4 H10_4 107.8 . . ?
C10_4 C11_4 H11A_4 109.5 . . ?
C10_4 C11_4 H11B_4 109.5 . . ?
H11A_4 C11_4 H11B_4 109.5 . . ?
C10_4 C11_4 H11C_4 109.5 . . ?
H11A_4 C11_4 H11C_4 109.5 . . ?
H11B_4 C11_4 H11C_4 109.5 . . ?
C10_4 C12_4 H12A_4 109.5 . . ?
C10_4 C12_4 H12B_4 109.5 . . ?
H12A_4 C12_4 H12B_4 109.5 . . ?
C10_4 C12_4 H12C_4 109.5 . . ?
H12A_4 C12_4 H12C_4 109.5 . . ?
H12B_4 C12_4 H12C_4 109.5 . . ?
C2_5 C1_5 C6_5 119.29(14) . . ?
C2_5 C1_5 B1_5 119.27(14) . . ?
C6_5 C1_5 B1_5 121.18(14) . . ?
C1_6 B1_5 C1_5 125.50(15) . . ?
C1_6 B1_5 Cl1_5 122.77(13) . . ?
C1_5 B1_5 Cl1_5 111.69(12) . . ?
C3_5 C2_5 C1_5 120.41(15) . . ?
C3_5 C2_5 C7_5 118.79(15) . . ?
C1_5 C2_5 C7_5 120.76(14) . . ?
C4_5 C3_5 C2_5 119.13(15) . . ?
C4_5 C3_5 C8_5 119.38(15) . . ?
C2_5 C3_5 C8_5 121.48(15) . . ?
C3_5 C4_5 C5_5 121.88(15) . . ?
C3_5 C4_5 H4_5 119.1 . . ?
C5_5 C4_5 H4_5 119.1 . . ?
C4_5 C5_5 C6_5 119.16(15) . . ?
C4_5 C5_5 C9_5 119.49(15) . . ?
C6_5 C5_5 C9_5 121.33(16) . . ?
C5_5 C6_5 C1_5 120.08(15) . . ?
C5_5 C6_5 C10_5 119.05(15) . . ?
C1_5 C6_5 C10_5 120.86(15) . . ?
C2_5 C7_5 H7A_5 109.5 . . ?
C2_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
C2_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
C3_5 C8_5 H8A_5 109.5 . . ?
C3_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C3_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C5_5 C9_5 H9A_5 109.5 . . ?
C5_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
C5_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?
C6_5 C10_5 H10A_5 109.5 . . ?
C6_5 C10_5 H10B_5 109.5 . . ?
H10A_5 C10_5 H10B_5 109.5 . . ?
C6_5 C10_5 H10C_5 109.5 . . ?
H10A_5 C10_5 H10C_5 109.5 . . ?
H10B_5 C10_5 H10C_5 109.5 . . ?
C1_6 N1_6 C1_7 124.93(13) . . ?
C1_6 N1_6 C4_6 114.25(13) . . ?
C1_7 N1_6 C4_6 120.79(13) . . ?
N1_6 C1_6 B1_5 128.79(15) . . ?
N1_6 C1_6 C2_6 108.30(13) . . ?
B1_5 C1_6 C2_6 122.90(14) . . ?
C5_6 C2_6 C1_6 111.36(14) . . ?
C5_6 C2_6 C3_6 113.56(15) . . ?
C1_6 C2_6 C3_6 103.20(13) . . ?
C5_6 C2_6 C6_6 108.03(15) . . ?
C1_6 C2_6 C6_6 112.99(14) . . ?
C3_6 C2_6 C6_6 107.71(15) . . ?
C4_6 C3_6 C2_6 107.09(14) . . ?
C4_6 C3_6 H3A_6 110.3 . . ?
C2_6 C3_6 H3A_6 110.3 . . ?
C4_6 C3_6 H3B_6 110.3 . . ?
C2_6 C3_6 H3B_6 110.3 . . ?
H3A_6 C3_6 H3B_6 108.6 . . ?
N1_6 C4_6 C7_6 113.34(14) . . ?
N1_6 C4_6 C8_6 111.07(15) . . ?
C7_6 C4_6 C8_6 108.03(16) . . ?
N1_6 C4_6 C3_6 100.91(13) . . ?
C7_6 C4_6 C3_6 111.91(16) . . ?
C8_6 C4_6 C3_6 111.54(15) . . ?
C2_6 C5_6 H5A_6 109.5 . . ?
C2_6 C5_6 H5B_6 109.5 . . ?
H5A_6 C5_6 H5B_6 109.5 . . ?
C2_6 C5_6 H5C_6 109.5 . . ?
H5A_6 C5_6 H5C_6 109.5 . . ?
H5B_6 C5_6 H5C_6 109.5 . . ?
C2_6 C6_6 H6A_6 109.5 . . ?
C2_6 C6_6 H6B_6 109.5 . . ?
H6A_6 C6_6 H6B_6 109.5 . . ?
C2_6 C6_6 H6C_6 109.5 . . ?
H6A_6 C6_6 H6C_6 109.5 . . ?
H6B_6 C6_6 H6C_6 109.5 . . ?
C4_6 C7_6 H7A_6 109.5 . . ?
C4_6 C7_6 H7B_6 109.5 . . ?
H7A_6 C7_6 H7B_6 109.5 . . ?
C4_6 C7_6 H7C_6 109.5 . . ?
H7A_6 C7_6 H7C_6 109.5 . . ?
H7B_6 C7_6 H7C_6 109.5 . . ?
C4_6 C8_6 H8A_6 109.5 . . ?
C4_6 C8_6 H8B_6 109.5 . . ?
H8A_6 C8_6 H8B_6 109.5 . . ?
C4_6 C8_6 H8C_6 109.5 . . ?
H8A_6 C8_6 H8C_6 109.5 . . ?
H8B_6 C8_6 H8C_6 109.5 . . ?
C6_7 C1_7 C2_7 121.51(16) . . ?
C6_7 C1_7 N1_6 120.66(15) . . ?
C2_7 C1_7 N1_6 117.82(15) . . ?
C3_7 C2_7 C1_7 118.12(18) . . ?
C3_7 C2_7 C7_7 118.90(16) . . ?
C1_7 C2_7 C7_7 122.92(16) . . ?
C4_7 C3_7 C2_7 120.98(18) . . ?
C4_7 C3_7 H3_7 119.5 . . ?
C2_7 C3_7 H3_7 119.5 . . ?
C3_7 C4_7 C5_7 120.22(18) . . ?
C3_7 C4_7 H4_7 119.9 . . ?
C5_7 C4_7 H4_7 119.9 . . ?
C4_7 C5_7 C6_7 121.20(19) . . ?
C4_7 C5_7 H5_7 119.4 . . ?
C6_7 C5_7 H5_7 119.4 . . ?
C5_7 C6_7 C1_7 117.93(17) . . ?
C5_7 C6_7 C10_7 118.04(17) . . ?
C1_7 C6_7 C10_7 123.96(15) . . ?
C2_7 C7_7 C8_7 110.53(18) . . ?
C2_7 C7_7 C9_7 113.15(17) . . ?
C8_7 C7_7 C9_7 109.45(17) . . ?
C2_7 C7_7 H7_7 107.8 . . ?
C8_7 C7_7 H7_7 107.8 . . ?
C9_7 C7_7 H7_7 107.8 . . ?
C7_7 C8_7 H8A_7 109.5 . . ?
C7_7 C8_7 H8B_7 109.5 . . ?
H8A_7 C8_7 H8B_7 109.5 . . ?
C7_7 C8_7 H8C_7 109.5 . . ?
H8A_7 C8_7 H8C_7 109.5 . . ?
H8B_7 C8_7 H8C_7 109.5 . . ?
C7_7 C9_7 H9A_7 109.5 . . ?
C7_7 C9_7 H9B_7 109.5 . . ?
H9A_7 C9_7 H9B_7 109.5 . . ?
C7_7 C9_7 H9C_7 109.5 . . ?
H9A_7 C9_7 H9C_7 109.5 . . ?
H9B_7 C9_7 H9C_7 109.5 . . ?
C6_7 C10_7 C12_7 110.77(17) . . ?
C6_7 C10_7 C11_7 111.97(15) . . ?
C12_7 C10_7 C11_7 109.11(17) . . ?
C6_7 C10_7 H10_7 108.3 . . ?
C12_7 C10_7 H10_7 108.3 . . ?
C11_7 C10_7 H10_7 108.3 . . ?
C10_7 C11_7 H11A_7 109.5 . . ?
C10_7 C11_7 H11B_7 109.5 . . ?
H11A_7 C11_7 H11B_7 109.5 . . ?
C10_7 C11_7 H11C_7 109.5 . . ?
H11A_7 C11_7 H11C_7 109.5 . . ?
H11B_7 C11_7 H11C_7 109.5 . . ?
C10_7 C12_7 H12A_7 109.5 . . ?
C10_7 C12_7 H12B_7 109.5 . . ?
H12A_7 C12_7 H12B_7 109.5 . . ?
C10_7 C12_7 H12C_7 109.5 . . ?
H12A_7 C12_7 H12C_7 109.5 . . ?
H12B_7 C12_7 H12C_7 109.5 . . ?


####################################################################### 
# 
# 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_MaWe095_auto
_database_code_depnum_ccdc_archive 'CCDC 2521126'
loop_
_audit_author_name
_audit_author_address
'Marco Weber'
;University Wuerzburg
Germany
;
_audit_update_record             
;
2026-01-07 deposited with the CCDC.	2026-02-20 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4y (K.Radacki, 2005-23)'
_audit_creation_date             2024-05-16
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C36 H51 B N P'
_chemical_formula_sum            'C36 H51 B N P'
_chemical_formula_weight         539.55
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'


_cell_length_a                   30.8495(2)
_cell_length_b                   11.48758(7)
_cell_length_c                   18.28097(13)
_cell_angle_alpha                90
_cell_angle_beta                 103.1624(8)
_cell_angle_gamma                90
_cell_volume                     6308.31(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39395
_cell_measurement_theta_min      2.9350
_cell_measurement_theta_max      74.8410

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.349
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.091
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77252
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.119a (Rigaku Oxford Diffraction, 2024) Empirical 
 absorption correction using spherical harmonics, implemented in SCALE3 
 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystals were grown at 25 °C from saturated solution in benzene. For data 
 collection the crystal was immersed in a film of perfluoropolyether oil, 
 mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
_shelx_estimated_absorpt_T_min   0.736
_shelx_estimated_absorpt_T_max   0.920
_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  97.00   0.50    0.31    --   83.32-117.00-135.00  114
  2  ω     30.00  93.00   0.50    0.31    --   73.62-117.00-135.00  126
  3  ω     16.00  79.00   0.50    0.31    --   60.18-117.00-135.00  126
  4  ω     39.00 100.00   0.50    0.31    --   83.32-125.00-180.00  122
  5  ω     33.00  79.00   0.50    0.31    --   73.62 -95.00-180.00   92
  6  ω     43.00  89.00   0.50    0.31    --   83.32 -95.00-150.00   92
  7  ω     33.00  79.00   0.50    0.31    --   73.62 -95.00 -60.00   92
  8  ω     43.00  89.00   0.50    0.31    --   83.32 -95.00  30.00   92
  9  ω     33.00  79.00   0.50    0.31    --   73.62 -95.00 120.00   92
 10  ω     34.00  80.00   0.50    0.31    --   75.00 -95.00 150.00   92
 11  ω     19.00  66.00   0.50    0.31    --   60.18 -95.00 120.00   94
 12  ω     19.00  66.00   0.50    0.31    --   60.18 -95.00  60.00   94
 13  ω     38.00 108.00   0.50    0.31    --   60.18  15.00 -90.00  140
 14  ω     38.00 108.00   0.50    0.31    --   60.18  15.00-150.00  140
 15  ω     38.00 108.00   0.50    0.31    --   60.18  15.00   0.00  140
 16  ω     47.00 122.00   0.50    0.31    --   73.62  15.00  60.00  150
 17  ω     57.00 131.00   0.50    0.31    --   83.32  15.00  90.00  148
 18  ω     48.00 123.00   0.50    0.31    --   75.00  15.00 150.00  150
 19  ω     57.00 131.00   0.50    0.31    --   83.32  15.00 -30.00  148
 20  ω     57.00 131.00   0.50    0.31    --   83.32  15.00-180.00  148
 21  ω    -81.00 -18.00   0.50    0.31    --  -61.81 117.00 -49.00  126
 22  ω    -96.00 -27.00   0.50    0.31    --  -71.99 125.00  30.00  138
 23  ω    -96.00 -27.00   0.50    0.31    --  -71.99 125.00  30.00  138
 24  ω   -100.00 -31.00   0.50    0.31    --  -75.91 125.00   0.00  138
 25  ω   -100.00 -31.00   0.50    0.31    --  -75.91 125.00 -90.00  138
 26  ω    -95.00 -32.00   0.50    0.31    --  -75.91 117.00 -49.00  126
 27  ω    -91.00 -28.00   0.50    0.31    --  -71.99 117.00 -49.00  126
 28  ω    -85.00 -17.00   0.50    0.31    --  -61.81 125.00-120.00  136
 29  ω   -100.00 -31.00   0.50    0.31    --  -75.91 125.00-150.00  138
 30  ω    -96.00 -27.00   0.50    0.31    --  -71.99 125.00-180.00  138
 31  ω   -120.00 -52.00   0.50    0.31    --  -71.99 -15.00 -90.00  136
 32  ω   -124.00 -55.00   0.50    0.31    --  -75.91 -15.00-180.00  138
 33  ω   -124.00 -55.00   0.50    0.31    --  -75.91 -15.00-120.00  138
 34  ω   -110.00 -41.00   0.50    0.31    --  -61.81 -15.00 -60.00  138
 35  ω   -120.00 -52.00   0.50    0.31    --  -71.99 -15.00 120.00  136
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0022941000
_diffrn_orient_matrix_UB_12      0.0784478000
_diffrn_orient_matrix_UB_13      0.0691334000
_diffrn_orient_matrix_UB_21      0.0506833000
_diffrn_orient_matrix_UB_22      -0.0194214000
_diffrn_orient_matrix_UB_23      0.0236854000
_diffrn_orient_matrix_UB_31      0.0075226000
_diffrn_orient_matrix_UB_32      0.1069643000
_diffrn_orient_matrix_UB_33      -0.0463806000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            58903
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.942
_diffrn_reflns_theta_max         75.189
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6294
_reflns_number_gt                6013
_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 43.119a 64-bit (release 08-04-2024))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.119a (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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0441P)²+5.2746P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00011(2)
_refine_ls_number_reflns         6294
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0916
_refine_ls_wR_factor_gt          0.0908
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.318
_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
B1_1 B 0.35111(4) 0.37639(11) 0.40643(7) 0.0178(2) Uani 1 1 d . . . . .
H1_1 H 0.3434(4) 0.3477(12) 0.3452(8) 0.023(3) Uiso 1 1 d . . . . .
C1_1 C 0.31019(3) 0.45061(9) 0.42640(6) 0.0167(2) Uani 1 1 d . . . . .
C2_1 C 0.31201(4) 0.48865(9) 0.50079(6) 0.0179(2) Uani 1 1 d . . . . .
C3_1 C 0.27929(4) 0.56324(9) 0.51687(6) 0.0187(2) Uani 1 1 d . . . . .
C4_1 C 0.24430(4) 0.59763(9) 0.45897(6) 0.0189(2) Uani 1 1 d . . . . .
H4_1 H 0.221885 0.646899 0.469974 0.023 Uiso 1 1 calc R U . . .
C5_1 C 0.24109(4) 0.56198(9) 0.38507(6) 0.0186(2) Uani 1 1 d . . . . .
C6_1 C 0.27457(4) 0.49101(9) 0.36849(6) 0.0176(2) Uani 1 1 d . . . . .
C7_1 C 0.34950(4) 0.45361(10) 0.56574(6) 0.0228(2) Uani 1 1 d . . . . .
H7A_1 H 0.368147 0.395092 0.548762 0.034 Uiso 1 1 calc R U . . .
H7B_1 H 0.337097 0.420906 0.606092 0.034 Uiso 1 1 calc R U . . .
H7C_1 H 0.367570 0.522119 0.584469 0.034 Uiso 1 1 calc R U . . .
C8_1 C 0.28191(4) 0.60672(10) 0.59580(6) 0.0239(2) Uani 1 1 d . . . . .
H8A_1 H 0.309821 0.649433 0.613550 0.036 Uiso 1 1 calc R U . . .
H8B_1 H 0.280904 0.540384 0.629086 0.036 Uiso 1 1 calc R U . . .
H8C_1 H 0.256687 0.658528 0.595942 0.036 Uiso 1 1 calc R U . . .
C9_1 C 0.20171(4) 0.60436(11) 0.32579(7) 0.0251(2) Uani 1 1 d . . . . .
H9A_1 H 0.211575 0.664318 0.295063 0.038 Uiso 1 1 calc R U . . .
H9B_1 H 0.179285 0.637245 0.350174 0.038 Uiso 1 1 calc R U . . .
H9C_1 H 0.188759 0.538989 0.293740 0.038 Uiso 1 1 calc R U . . .
C10_1 C 0.27272(4) 0.46297(11) 0.28671(6) 0.0229(2) Uani 1 1 d . . . . .
H10A_1 H 0.246948 0.501798 0.254790 0.034 Uiso 1 1 calc R U . . .
H10B_1 H 0.269998 0.378617 0.279050 0.034 Uiso 1 1 calc R U . . .
H10C_1 H 0.300035 0.490404 0.273477 0.034 Uiso 1 1 calc R U . . .
P1_2 P 0.40199(2) 0.49069(3) 0.42400(2) 0.02188(9) Uani 1 1 d . . . . .
H1_2 H 0.4296(5) 0.4488(14) 0.3865(8) 0.035(4) Uiso 1 1 d . . . . .
C2_2 C 0.34686(4) 0.68238(10) 0.36857(7) 0.0239(2) Uani 1 1 d . . . . .
H2_2 H 0.336913 0.676597 0.413949 0.029 Uiso 1 1 calc R U . . .
C3_2 C 0.32886(4) 0.76727(11) 0.31623(7) 0.0283(3) Uani 1 1 d . . . . .
H3_2 H 0.305761 0.816273 0.325028 0.034 Uiso 1 1 calc R U . . .
C4_2 C 0.34438(5) 0.78092(11) 0.25123(7) 0.0309(3) Uani 1 1 d . . . . .
H4_2 H 0.331833 0.838441 0.215274 0.037 Uiso 1 1 calc R U . . .
C5_2 C 0.37837(5) 0.70978(11) 0.23933(7) 0.0292(3) Uani 1 1 d . . . . .
H5_2 H 0.390181 0.721043 0.196183 0.035 Uiso 1 1 calc R U . . .
C6_2 C 0.39530(4) 0.62194(11) 0.29019(7) 0.0247(2) Uani 1 1 d . . . . .
H6_2 H 0.418014 0.572409 0.280522 0.030 Uiso 1 1 calc R U . . .
C1_2 C 0.37948(4) 0.60516(10) 0.35543(6) 0.0212(2) Uani 1 1 d . . . . .
N1_3 N 0.39428(3) 0.18013(8) 0.44918(5) 0.01652(19) Uani 1 1 d . . . . .
C1_3 C 0.35824(3) 0.24528(9) 0.43813(6) 0.0162(2) Uani 1 1 d . . . . .
C2_3 C 0.31888(4) 0.16821(9) 0.44588(6) 0.0179(2) Uani 1 1 d . . . . .
C3_3 C 0.33666(4) 0.04452(10) 0.43931(7) 0.0211(2) Uani 1 1 d . . . . .
H3A_3 H 0.324501 -0.010010 0.471505 0.025 Uiso 1 1 calc R U . . .
H3AB_3 H 0.327901 0.016966 0.386688 0.025 Uiso 1 1 calc R U . . .
C4_3 C 0.38710(4) 0.05105(10) 0.46487(6) 0.0209(2) Uani 1 1 d . . . . .
C5_3 C 0.30754(4) 0.19010(10) 0.52264(6) 0.0223(2) Uani 1 1 d . . . . .
H5A_3 H 0.294894 0.268246 0.523263 0.034 Uiso 1 1 calc R U . . .
H5B_3 H 0.334684 0.183856 0.562561 0.034 Uiso 1 1 calc R U . . .
H5C_3 H 0.285851 0.132097 0.530882 0.034 Uiso 1 1 calc R U . . .
C6_3 C 0.27689(4) 0.18831(10) 0.38396(7) 0.0219(2) Uani 1 1 d . . . . .
H6A_3 H 0.284082 0.179669 0.334721 0.033 Uiso 1 1 calc R U . . .
H6B_3 H 0.265556 0.267009 0.388630 0.033 Uiso 1 1 calc R U . . .
H6C_3 H 0.254159 0.131126 0.388914 0.033 Uiso 1 1 calc R U . . .
C7_3 C 0.40386(5) 0.02142(12) 0.54802(7) 0.0313(3) Uani 1 1 d . . . . .
H7A_3 H 0.394676 -0.057863 0.557290 0.047 Uiso 1 1 calc R U . . .
H7B_3 H 0.391237 0.076459 0.578485 0.047 Uiso 1 1 calc R U . . .
H7C_3 H 0.436416 0.026669 0.561590 0.047 Uiso 1 1 calc R U . . .
C8_3 C 0.41064(4) -0.02839(11) 0.41970(8) 0.0284(3) Uani 1 1 d . . . . .
H8A_3 H 0.398844 -0.014615 0.365940 0.043 Uiso 1 1 calc R U . . .
H8B_3 H 0.405587 -0.109783 0.431494 0.043 Uiso 1 1 calc R U . . .
H8C_3 H 0.442647 -0.011921 0.432571 0.043 Uiso 1 1 calc R U . . .
C1_4 C 0.43797(3) 0.22017(9) 0.44187(6) 0.0173(2) Uani 1 1 d . . . . .
C2_4 C 0.46967(4) 0.25703(10) 0.50573(6) 0.0198(2) Uani 1 1 d . . . . .
C3_4 C 0.51174(4) 0.28887(11) 0.49629(7) 0.0237(2) Uani 1 1 d . . . . .
H3_4 H 0.533745 0.313355 0.538756 0.028 Uiso 1 1 calc R U . . .
C4_4 C 0.52214(4) 0.28563(11) 0.42670(7) 0.0255(3) Uani 1 1 d . . . . .
H4_4 H 0.551068 0.306899 0.421631 0.031 Uiso 1 1 calc R U . . .
C5_4 C 0.49016(4) 0.25124(11) 0.36448(7) 0.0231(2) Uani 1 1 d . . . . .
H5_4 H 0.497425 0.250291 0.316695 0.028 Uiso 1 1 calc R U . . .
C6_4 C 0.44755(4) 0.21790(10) 0.36992(6) 0.0190(2) Uani 1 1 d . . . . .
C7_4 C 0.46110(4) 0.26806(11) 0.58431(6) 0.0232(2) Uani 1 1 d . . . . .
H7_4 H 0.429626 0.244437 0.582106 0.028 Uiso 1 1 calc R U . . .
C8_4 C 0.46735(4) 0.39400(12) 0.61297(7) 0.0298(3) Uani 1 1 d . . . . .
H8A_4 H 0.498313 0.417803 0.617043 0.045 Uiso 1 1 calc R U . . .
H8B_4 H 0.460210 0.399042 0.662438 0.045 Uiso 1 1 calc R U . . .
H8C_4 H 0.447513 0.445503 0.577710 0.045 Uiso 1 1 calc R U . . .
C9_4 C 0.49211(4) 0.18816(13) 0.64071(7) 0.0334(3) Uani 1 1 d . . . . .
H9A_4 H 0.491674 0.109680 0.619539 0.050 Uiso 1 1 calc R U . . .
H9B_4 H 0.481867 0.184981 0.687637 0.050 Uiso 1 1 calc R U . . .
H9C_4 H 0.522515 0.218969 0.650854 0.050 Uiso 1 1 calc R U . . .
C10_4 C 0.41416(4) 0.18637(10) 0.29708(6) 0.0211(2) Uani 1 1 d . . . . .
H10_4 H 0.385796 0.161124 0.310030 0.025 Uiso 1 1 calc R U . . .
C11_4 C 0.43110(4) 0.08589(11) 0.25514(7) 0.0268(3) Uani 1 1 d . . . . .
H11A_4 H 0.406843 0.058277 0.214441 0.040 Uiso 1 1 calc R U . . .
H11B_4 H 0.441483 0.021919 0.290215 0.040 Uiso 1 1 calc R U . . .
H11C_4 H 0.455735 0.113598 0.234080 0.040 Uiso 1 1 calc R U . . .
C12_4 C 0.40411(4) 0.29220(11) 0.24454(6) 0.0254(3) Uani 1 1 d . . . . .
H12A_4 H 0.431800 0.320213 0.232951 0.038 Uiso 1 1 calc R U . . .
H12B_4 H 0.390961 0.354268 0.269243 0.038 Uiso 1 1 calc R U . . .
H12C_4 H 0.383171 0.269606 0.197918 0.038 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_3 1.6107(16) . ?
B1_1 C1_1 1.6320(16) . ?
B1_1 P1_2 2.0152(12) . ?
C1_1 C2_1 1.4174(15) . ?
C1_1 C6_1 1.4192(15) . ?
C2_1 C3_1 1.4052(16) . ?
C2_1 C7_1 1.5112(15) . ?
C3_1 C4_1 1.3861(16) . ?
C3_1 C8_1 1.5117(15) . ?
C4_1 C5_1 1.3935(15) . ?
C5_1 C6_1 1.4021(15) . ?
C5_1 C9_1 1.5125(15) . ?
C6_1 C10_1 1.5176(15) . ?
P1_2 C1_2 1.8401(12) . ?
C2_2 C3_2 1.3903(17) . ?
C2_2 C1_2 1.4027(17) . ?
C3_2 C4_2 1.3875(19) . ?
C4_2 C5_2 1.3851(19) . ?
C5_2 C6_2 1.3909(18) . ?
C6_2 C1_2 1.4009(16) . ?
N1_3 C1_3 1.3172(14) . ?
N1_3 C1_4 1.4588(13) . ?
N1_3 C4_3 1.5359(14) . ?
C1_3 C2_3 1.5351(14) . ?
C2_3 C6_3 1.5313(15) . ?
C2_3 C3_3 1.5376(15) . ?
C2_3 C5_3 1.5422(14) . ?
C3_3 C4_3 1.5211(15) . ?
C4_3 C8_3 1.5216(16) . ?
C4_3 C7_3 1.5283(17) . ?
C1_4 C2_4 1.4067(15) . ?
C1_4 C6_4 1.4123(15) . ?
C2_4 C3_4 1.3963(16) . ?
C2_4 C7_4 1.5241(15) . ?
C3_4 C4_4 1.3815(17) . ?
C4_4 C5_4 1.3829(17) . ?
C5_4 C6_4 1.3944(15) . ?
C6_4 C10_4 1.5299(15) . ?
C7_4 C8_4 1.5358(17) . ?
C7_4 C9_4 1.5399(17) . ?
C10_4 C12_4 1.5366(17) . ?
C10_4 C11_4 1.5414(16) . ?

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_3 B1_1 C1_1 117.21(9) . . ?
C1_3 B1_1 P1_2 120.95(8) . . ?
C1_1 B1_1 P1_2 103.77(7) . . ?
C2_1 C1_1 C6_1 118.01(10) . . ?
C2_1 C1_1 B1_1 120.81(9) . . ?
C6_1 C1_1 B1_1 120.73(9) . . ?
C3_1 C2_1 C1_1 121.02(10) . . ?
C3_1 C2_1 C7_1 117.11(10) . . ?
C1_1 C2_1 C7_1 121.85(10) . . ?
C4_1 C3_1 C2_1 119.05(10) . . ?
C4_1 C3_1 C8_1 119.85(10) . . ?
C2_1 C3_1 C8_1 121.09(10) . . ?
C3_1 C4_1 C5_1 121.85(10) . . ?
C4_1 C5_1 C6_1 119.16(10) . . ?
C4_1 C5_1 C9_1 117.91(10) . . ?
C6_1 C5_1 C9_1 122.91(10) . . ?
C5_1 C6_1 C1_1 120.82(10) . . ?
C5_1 C6_1 C10_1 118.17(10) . . ?
C1_1 C6_1 C10_1 120.96(10) . . ?
C1_2 P1_2 B1_1 101.40(5) . . ?
C3_2 C2_2 C1_2 121.02(11) . . ?
C4_2 C3_2 C2_2 120.47(12) . . ?
C5_2 C4_2 C3_2 119.28(12) . . ?
C4_2 C5_2 C6_2 120.37(12) . . ?
C5_2 C6_2 C1_2 121.22(12) . . ?
C6_2 C1_2 C2_2 117.48(11) . . ?
C6_2 C1_2 P1_2 121.85(9) . . ?
C2_2 C1_2 P1_2 120.62(9) . . ?
C1_3 N1_3 C1_4 124.89(9) . . ?
C1_3 N1_3 C4_3 115.12(9) . . ?
C1_4 N1_3 C4_3 119.82(8) . . ?
N1_3 C1_3 C2_3 108.42(9) . . ?
N1_3 C1_3 B1_1 128.89(9) . . ?
C2_3 C1_3 B1_1 121.76(9) . . ?
C6_3 C2_3 C1_3 113.49(9) . . ?
C6_3 C2_3 C3_3 109.78(9) . . ?
C1_3 C2_3 C3_3 102.83(8) . . ?
C6_3 C2_3 C5_3 108.60(9) . . ?
C1_3 C2_3 C5_3 109.76(9) . . ?
C3_3 C2_3 C5_3 112.37(9) . . ?
C4_3 C3_3 C2_3 106.77(9) . . ?
C3_3 C4_3 C8_3 112.64(10) . . ?
C3_3 C4_3 C7_3 112.67(10) . . ?
C8_3 C4_3 C7_3 108.12(10) . . ?
C3_3 C4_3 N1_3 99.87(8) . . ?
C8_3 C4_3 N1_3 111.75(9) . . ?
C7_3 C4_3 N1_3 111.72(9) . . ?
C2_4 C1_4 C6_4 121.68(10) . . ?
C2_4 C1_4 N1_3 120.07(9) . . ?
C6_4 C1_4 N1_3 118.23(9) . . ?
C3_4 C2_4 C1_4 117.80(10) . . ?
C3_4 C2_4 C7_4 117.41(10) . . ?
C1_4 C2_4 C7_4 124.76(10) . . ?
C4_4 C3_4 C2_4 121.60(11) . . ?
C3_4 C4_4 C5_4 119.57(11) . . ?
C4_4 C5_4 C6_4 121.82(11) . . ?
C5_4 C6_4 C1_4 117.51(10) . . ?
C5_4 C6_4 C10_4 117.50(10) . . ?
C1_4 C6_4 C10_4 124.95(10) . . ?
C2_4 C7_4 C8_4 111.38(10) . . ?
C2_4 C7_4 C9_4 111.52(10) . . ?
C8_4 C7_4 C9_4 108.81(10) . . ?
C6_4 C10_4 C12_4 110.90(10) . . ?
C6_4 C10_4 C11_4 111.90(9) . . ?
C12_4 C10_4 C11_4 108.93(9) . . ?


