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

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

data_MaDi263_MaDi_a_(DBA)H2
_database_code_depnum_ccdc_archive 'CCDC 2306744'
loop_
_audit_author_name
_audit_author_address
'Maximilian Dietz'
;JMU Wuerzburg
Germany
;
_audit_update_record             
;
2023-11-09 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.3n (K.Radacki, 2005-22)'
_audit_creation_date             2022-10-27
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         'C52 H72 B2 N2'
_chemical_formula_sum            'C52 H72 B2 N2'
_chemical_formula_weight         746.73
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      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                   13.89720(10)
_cell_length_b                   15.60870(10)
_cell_length_c                   41.3288(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8964.93(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23015
_cell_measurement_theta_min      3.1510
_cell_measurement_theta_max      74.8010

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.42.68a (Rigaku Oxford Diffraction, 2022) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystalls were grown from saturated solution. For data collection the 
 crystal was immersed in a film of perfluoropolyether oil, mounted on a 
 polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 
 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 -1 0.0461
0 -1 1 0.0530
0 1 -1 0.0629
0 1 1 0.0523
0 -1 -1 0.0642
1 -1 1 0.0547
-1 1 0 0.0370
-1 1 1 0.0341
1 -1 -1 0.0616
0 0 1 0.0099
0 0 -1 0.0186
1 0 -1 0.0583
-1 0 1 0.0446
1 0 1 0.0577
-1 0 -1 0.0444
-1 -1 1 0.0458
1 1 0 0.0661
-1 -1 0 0.0464

_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.986
_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    -95.00 -60.80   0.60    3.00    --  -46.00 -48.00-103.67   57
  2  ω     16.00  64.60   0.60    3.00    --   58.30 -95.00  30.00   81
  3  ω   -117.00 -84.00   0.60    3.00    --  -70.00 -56.00-154.09   55
  4  ω   -120.00 -87.00   0.60    3.00    --  -74.00 -59.00  85.19   55
  5  ω    -92.00 -32.00   0.60    3.00    --  -76.30 112.00 120.00  100
  6  ω   -126.00 -93.00   0.60    3.00    --  -79.50-120.00-104.32   55
  7  ω   -125.00 -92.00   0.60    3.00    --  -79.50 -60.00 -86.42   55
  8  ω   -125.00 -92.00   0.60    3.00    --  -79.50 -60.00-118.59   55
  9  ω     98.00 134.60   0.60    3.00    --   85.25  42.00 -74.20   61
 10  ω     39.00  96.60   0.60    3.00    --   85.25-117.00 -94.01   96
 11  ω     41.00  92.00   0.60    3.00    --   85.25-103.00  36.64   85
 12  ω    104.00 131.00   0.60    3.00    --   85.25 113.00-169.65   45
 13  ω     97.00 130.00   0.60    3.00    --   85.25  61.00-123.05   55
 14  ω     38.00 101.00   0.60    3.00    --   85.25-128.00-118.40  105
 15  ω     45.00  87.00   0.60    3.00    --   85.25 -88.00  77.72   70
 16  ω     44.00  71.00   0.60    3.00    --   85.25 -73.00-110.38   45
 17  ω     99.00 132.60   0.60    3.00    --   85.25  51.00 132.93   56
 18  ω     98.00 134.60   0.60    3.00    --   85.25  43.00 113.77   61
 19  ω     96.00 135.60   0.60    3.00    --   85.25  35.00   7.12   66
 20  ω     96.00 132.00   0.60    3.00    --   85.25 127.00  62.11   60
 21  ω     43.00  91.00   0.60    3.00    --   85.25 -95.00 116.42   80
 22  ω     41.00  92.00   0.60    3.00    --   85.25-102.00   4.50   85
 23  ω     46.00  85.00   0.60    3.00    --   85.25 -83.00 149.58   65
 24  ω    105.00 129.60   0.60    3.00    --   85.25 111.00  57.17   41
 25  ω   -121.00 -91.60   0.60    3.00    --  -70.00 -38.00  27.04   49
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0227612000
_diffrn_orient_matrix_UB_12      -0.0964804000
_diffrn_orient_matrix_UB_13      -0.0019424000
_diffrn_orient_matrix_UB_21      0.0606659000
_diffrn_orient_matrix_UB_22      -0.0069245000
_diffrn_orient_matrix_UB_23      -0.0310946000
_diffrn_orient_matrix_UB_31      0.0899269000
_diffrn_orient_matrix_UB_32      -0.0196265000
_diffrn_orient_matrix_UB_33      0.0204745000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            67929
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         3.833
_diffrn_reflns_theta_max         70.075
_diffrn_reflns_theta_full        17.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8508
_reflns_number_gt                6808
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_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)+(0.0593P)²+3.0805P] 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         8508
_refine_ls_number_parameters     524
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1211
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.039
_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1_1 B 0.29753(12) 0.36169(11) 0.39494(4) 0.0248(3) Uani 1 1 d . . . . .
H1_1 H 0.2498(13) 0.3230(11) 0.4118(4) 0.037 Uiso 1 1 d . U . . .
C2_1 C 0.28907(11) 0.32399(9) 0.35851(3) 0.0246(3) Uani 1 1 d . . . . .
C3_1 C 0.19950(11) 0.29702(10) 0.34658(4) 0.0288(3) Uani 1 1 d . . . . .
H3_1 H 0.145004 0.299728 0.360414 0.035 Uiso 1 1 calc R U . . .
C4_1 C 0.18775(12) 0.26663(11) 0.31536(4) 0.0340(4) Uani 1 1 d . . . . .
H4_1 H 0.126423 0.247472 0.308238 0.041 Uiso 1 1 calc R U . . .
C5_1 C 0.26566(13) 0.26428(11) 0.29462(4) 0.0362(4) Uani 1 1 d . . . . .
H5_1 H 0.258079 0.244331 0.273056 0.043 Uiso 1 1 calc R U . . .
C6_1 C 0.35460(12) 0.29116(10) 0.30548(4) 0.0313(4) Uani 1 1 d . . . . .
H6_1 H 0.407463 0.290422 0.290907 0.038 Uiso 1 1 calc R U . . .
C7_1 C 0.36974(11) 0.31974(10) 0.33751(4) 0.0270(3) Uani 1 1 d . . . . .
B8_1 B 0.47291(13) 0.34249(11) 0.34986(4) 0.0274(4) Uani 1 1 d . . . . .
C9_1 C 0.48698(11) 0.34234(9) 0.38726(4) 0.0267(3) Uani 1 1 d . . . . .
C10_1 C 0.57786(11) 0.32176(10) 0.40054(4) 0.0306(3) Uani 1 1 d . . . . .
H10_1 H 0.631514 0.315420 0.386497 0.037 Uiso 1 1 calc R U . . .
C11_1 C 0.59056(12) 0.31064(10) 0.43345(4) 0.0343(4) Uani 1 1 d . . . . .
H11_1 H 0.651869 0.295532 0.441865 0.041 Uiso 1 1 calc R U . . .
C12_1 C 0.51278(12) 0.32181(10) 0.45403(4) 0.0323(4) Uani 1 1 d . . . . .
H12_1 H 0.521049 0.315608 0.476730 0.039 Uiso 1 1 calc R U . . .
C13_1 C 0.42299(12) 0.34198(10) 0.44159(4) 0.0293(3) Uani 1 1 d . . . . .
H13_1 H 0.370462 0.348790 0.456069 0.035 Uiso 1 1 calc R U . . .
C14_1 C 0.40707(11) 0.35270(9) 0.40825(3) 0.0259(3) Uani 1 1 d . . . . .
C1_2 C 0.24663(10) 0.45721(9) 0.39380(3) 0.0237(3) Uani 1 1 d . . . . .
N2_2 N 0.18065(9) 0.48328(8) 0.41434(3) 0.0238(3) Uani 1 1 d . . . . .
C3_2 C 0.12116(11) 0.55956(10) 0.40213(4) 0.0300(3) Uani 1 1 d . . . . .
C4_2 C 0.19576(11) 0.60140(10) 0.38030(4) 0.0298(3) Uani 1 1 d . . . . .
H4A_2 H 0.234320 0.643734 0.392545 0.036 Uiso 1 1 calc R U . . .
H4B_2 H 0.164175 0.630899 0.361942 0.036 Uiso 1 1 calc R U . . .
C5_2 C 0.26026(11) 0.52751(10) 0.36800(3) 0.0266(3) Uani 1 1 d . . . . .
C6_2 C 0.08476(14) 0.61815(11) 0.42881(4) 0.0409(4) Uani 1 1 d . . . . .
H6A_2 H 0.041735 0.661384 0.419517 0.061 Uiso 1 1 calc R U . . .
H6B_2 H 0.139461 0.646602 0.439224 0.061 Uiso 1 1 calc R U . . .
H6C_2 H 0.049609 0.584258 0.444892 0.061 Uiso 1 1 calc R U . . .
C7_2 C 0.03533(12) 0.52413(11) 0.38330(5) 0.0383(4) Uani 1 1 d . . . . .
H7A_2 H 0.003846 0.570785 0.371484 0.057 Uiso 1 1 calc R U . . .
H7B_2 H -0.010595 0.498222 0.398406 0.057 Uiso 1 1 calc R U . . .
H7C_2 H 0.057679 0.480637 0.367939 0.057 Uiso 1 1 calc R U . . .
C8_2 C 0.36695(12) 0.55311(10) 0.36920(4) 0.0328(4) Uani 1 1 d . . . . .
H8A_2 H 0.406368 0.506144 0.360722 0.049 Uiso 1 1 calc R U . . .
H8B_2 H 0.385466 0.565007 0.391638 0.049 Uiso 1 1 calc R U . . .
H8C_2 H 0.377062 0.604511 0.356017 0.049 Uiso 1 1 calc R U . . .
C9_2 C 0.23439(13) 0.50473(11) 0.33288(4) 0.0345(4) Uani 1 1 d . . . . .
H9A_2 H 0.240852 0.555784 0.319250 0.052 Uiso 1 1 calc R U . . .
H9B_2 H 0.167897 0.483963 0.331971 0.052 Uiso 1 1 calc R U . . .
H9C_2 H 0.277923 0.459928 0.325030 0.052 Uiso 1 1 calc R U . . .
C1_3 C 0.16491(11) 0.44769(9) 0.44664(3) 0.0249(3) Uani 1 1 d . . . . .
C2_3 C 0.09861(11) 0.38128(10) 0.45195(4) 0.0272(3) Uani 1 1 d . . . . .
C3_3 C 0.08653(12) 0.35253(11) 0.48368(4) 0.0332(4) Uani 1 1 d . . . . .
H3_3 H 0.041328 0.308284 0.487920 0.040 Uiso 1 1 calc R U . . .
C4_3 C 0.13835(13) 0.38657(11) 0.50896(4) 0.0378(4) Uani 1 1 d . . . . .
H4_3 H 0.129985 0.364907 0.530256 0.045 Uiso 1 1 calc R U . . .
C5_3 C 0.20247(13) 0.45225(11) 0.50325(4) 0.0362(4) Uani 1 1 d . . . . .
H5_3 H 0.238012 0.475395 0.520836 0.043 Uiso 1 1 calc R U . . .
C6_3 C 0.21642(11) 0.48557(10) 0.47226(4) 0.0293(3) Uani 1 1 d . . . . .
C7_3 C 0.04104(11) 0.33764(10) 0.42556(4) 0.0296(3) Uani 1 1 d . . . . .
H7_3 H 0.058925 0.364189 0.404375 0.035 Uiso 1 1 calc R U . . .
C8_3 C -0.06721(12) 0.34994(12) 0.43066(4) 0.0386(4) Uani 1 1 d . . . . .
H8A_3 H -0.102093 0.328705 0.411677 0.058 Uiso 1 1 calc R U . . .
H8B_3 H -0.081122 0.410972 0.433685 0.058 Uiso 1 1 calc R U . . .
H8C_3 H -0.087698 0.318030 0.449883 0.058 Uiso 1 1 calc R U . . .
C9_3 C 0.06406(12) 0.24185(10) 0.42386(4) 0.0347(4) Uani 1 1 d . . . . .
H9A_3 H 0.033304 0.216939 0.404713 0.052 Uiso 1 1 calc R U . . .
H9B_3 H 0.039742 0.213377 0.443351 0.052 Uiso 1 1 calc R U . . .
H9C_3 H 0.133887 0.233909 0.422445 0.052 Uiso 1 1 calc R U . . .
C10_3 C 0.28436(12) 0.56191(10) 0.46890(4) 0.0308(3) Uani 1 1 d . . . . .
H10_3 H 0.280271 0.583367 0.446138 0.037 Uiso 1 1 calc R U . . .
C11_3 C 0.38881(12) 0.53742(11) 0.47574(4) 0.0348(4) Uani 1 1 d . . . . .
H11A_3 H 0.410663 0.495926 0.459532 0.052 Uiso 1 1 calc R U . . .
H11B_3 H 0.393473 0.511881 0.497343 0.052 Uiso 1 1 calc R U . . .
H11C_3 H 0.429306 0.588754 0.474731 0.052 Uiso 1 1 calc R U . . .
C12_3 C 0.25459(14) 0.63510(11) 0.49168(4) 0.0407(4) Uani 1 1 d . . . . .
H12A_3 H 0.289880 0.687259 0.485902 0.061 Uiso 1 1 calc R U . . .
H12B_3 H 0.269607 0.619249 0.514065 0.061 Uiso 1 1 calc R U . . .
H12C_3 H 0.185313 0.645452 0.489610 0.061 Uiso 1 1 calc R U . . .
C1_4 C 0.55674(11) 0.35699(10) 0.32374(4) 0.0291(3) Uani 1 1 d . . . . .
H1_4 H 0.525045 0.380713 0.303953 0.035 Uiso 1 1 calc R U . . .
N2_4 N 0.63553(9) 0.41880(8) 0.33263(3) 0.0294(3) Uani 1 1 d . . . . .
C3_4 C 0.73164(12) 0.38796(11) 0.32140(4) 0.0387(4) Uani 1 1 d . . . . .
C4_4 C 0.71582(12) 0.29085(11) 0.32185(5) 0.0381(4) Uani 1 1 d . . . . .
H4A_4 H 0.729726 0.267887 0.343683 0.046 Uiso 1 1 calc R U . . .
H4B_4 H 0.759655 0.262801 0.306216 0.046 Uiso 1 1 calc R U . . .
C5_4 C 0.61096(12) 0.27234(11) 0.31274(4) 0.0337(4) Uani 1 1 d . . . . .
C6_4 C 0.81116(13) 0.41268(14) 0.34483(6) 0.0549(6) Uani 1 1 d . . . . .
H6A_4 H 0.872097 0.387462 0.337649 0.082 Uiso 1 1 calc R U . . .
H6B_4 H 0.795389 0.391319 0.366493 0.082 Uiso 1 1 calc R U . . .
H6C_4 H 0.817269 0.475206 0.345480 0.082 Uiso 1 1 calc R U . . .
C7_4 C 0.76453(15) 0.41991(13) 0.28801(5) 0.0563(6) Uani 1 1 d . . . . .
H7A_4 H 0.719740 0.399385 0.271414 0.084 Uiso 1 1 calc R U . . .
H7B_4 H 0.829209 0.398034 0.283420 0.084 Uiso 1 1 calc R U . . .
H7C_4 H 0.765620 0.482689 0.287893 0.084 Uiso 1 1 calc R U . . .
C8_4 C 0.57638(13) 0.19063(11) 0.32982(4) 0.0395(4) Uani 1 1 d . . . . .
H8A_4 H 0.509715 0.178628 0.323556 0.059 Uiso 1 1 calc R U . . .
H8B_4 H 0.579897 0.198689 0.353306 0.059 Uiso 1 1 calc R U . . .
H8C_4 H 0.617444 0.142406 0.323504 0.059 Uiso 1 1 calc R U . . .
C9_4 C 0.60077(14) 0.25598(12) 0.27616(4) 0.0430(4) Uani 1 1 d . . . . .
H9A_4 H 0.614772 0.308890 0.264297 0.065 Uiso 1 1 calc R U . . .
H9B_4 H 0.534930 0.237423 0.271373 0.065 Uiso 1 1 calc R U . . .
H9C_4 H 0.646126 0.211218 0.269542 0.065 Uiso 1 1 calc R U . . .
C1_5 C 0.61406(11) 0.50951(10) 0.33223(4) 0.0285(3) Uani 1 1 d . . . . .
C2_5 C 0.57550(11) 0.55259(11) 0.30468(4) 0.0309(3) Uani 1 1 d . . . . .
C3_5 C 0.55108(12) 0.63869(11) 0.30689(4) 0.0334(4) Uani 1 1 d . . . . .
H3_5 H 0.523081 0.666122 0.288654 0.040 Uiso 1 1 calc R U . . .
C4_5 C 0.56615(12) 0.68550(11) 0.33464(4) 0.0344(4) Uani 1 1 d . . . . .
H4_5 H 0.548743 0.744298 0.335626 0.041 Uiso 1 1 calc R U . . .
C5_5 C 0.60691(11) 0.64547(10) 0.36092(4) 0.0319(4) Uani 1 1 d . . . . .
H5_5 H 0.619673 0.678021 0.379866 0.038 Uiso 1 1 calc R U . . .
C6_5 C 0.63009(11) 0.55847(10) 0.36061(4) 0.0283(3) Uani 1 1 d . . . . .
C7_5 C 0.55789(13) 0.51213(12) 0.27167(4) 0.0415(4) Uani 1 1 d . . . . .
H7_5 H 0.583191 0.452189 0.272403 0.050 Uiso 1 1 calc R U . . .
C8_5 C 0.61127(19) 0.55959(14) 0.24471(5) 0.0599(6) Uani 1 1 d . . . . .
H8A_5 H 0.602056 0.529258 0.224183 0.090 Uiso 1 1 calc R U . . .
H8B_5 H 0.680056 0.561964 0.249852 0.090 Uiso 1 1 calc R U . . .
H8C_5 H 0.585876 0.617955 0.242829 0.090 Uiso 1 1 calc R U . . .
C9_5 C 0.45052(16) 0.50738(15) 0.26419(5) 0.0551(6) Uani 1 1 d . . . . .
H9A_5 H 0.423547 0.565381 0.263707 0.083 Uiso 1 1 calc R U . . .
H9B_5 H 0.418025 0.473732 0.280966 0.083 Uiso 1 1 calc R U . . .
H9C_5 H 0.441015 0.479987 0.243097 0.083 Uiso 1 1 calc R U . . .
C10_5 C 0.66978(11) 0.52233(11) 0.39217(4) 0.0311(3) Uani 1 1 d . . . . .
H10_5 H 0.684272 0.460221 0.388785 0.037 Uiso 1 1 calc R U . . .
C11_5 C 0.59623(12) 0.52982(11) 0.41954(4) 0.0332(4) Uani 1 1 d . . . . .
H11A_5 H 0.582848 0.590427 0.423799 0.050 Uiso 1 1 calc R U . . .
H11B_5 H 0.622130 0.503027 0.439141 0.050 Uiso 1 1 calc R U . . .
H11C_5 H 0.536574 0.500802 0.413237 0.050 Uiso 1 1 calc R U . . .
C12_5 C 0.76351(12) 0.56754(12) 0.40229(4) 0.0389(4) Uani 1 1 d . . . . .
H12A_5 H 0.807875 0.569198 0.383871 0.058 Uiso 1 1 calc R U . . .
H12B_5 H 0.793342 0.536059 0.420188 0.058 Uiso 1 1 calc R U . . .
H12C_5 H 0.748972 0.626139 0.409261 0.058 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 C2_1 1.621(2) . ?
B1_1 C14_1 1.625(2) . ?
B1_1 C1_2 1.651(2) . ?
C2_1 C3_1 1.403(2) . ?
C2_1 C7_1 1.419(2) . ?
C3_1 C4_1 1.384(2) . ?
C4_1 C5_1 1.381(2) . ?
C5_1 C6_1 1.380(2) . ?
C6_1 C7_1 1.413(2) . ?
C7_1 B8_1 1.563(2) . ?
B8_1 C9_1 1.558(2) . ?
B8_1 C1_4 1.604(2) . ?
C9_1 C10_1 1.414(2) . ?
C9_1 C14_1 1.418(2) . ?
C10_1 C11_1 1.383(2) . ?
C11_1 C12_1 1.387(2) . ?
C12_1 C13_1 1.386(2) . ?
C13_1 C14_1 1.405(2) . ?
C1_2 N2_2 1.3141(19) . ?
C1_2 C5_2 1.542(2) . ?
N2_2 C1_3 1.4624(18) . ?
N2_2 C3_2 1.5349(19) . ?
C3_2 C6_2 1.519(2) . ?
C3_2 C4_2 1.522(2) . ?
C3_2 C7_2 1.528(2) . ?
C4_2 C5_2 1.547(2) . ?
C5_2 C8_2 1.536(2) . ?
C5_2 C9_2 1.537(2) . ?
C1_3 C2_3 1.404(2) . ?
C1_3 C6_3 1.408(2) . ?
C2_3 C3_3 1.396(2) . ?
C2_3 C7_3 1.515(2) . ?
C3_3 C4_3 1.376(2) . ?
C4_3 C5_3 1.379(2) . ?
C5_3 C6_3 1.396(2) . ?
C6_3 C10_3 1.527(2) . ?
C7_3 C9_3 1.531(2) . ?
C7_3 C8_3 1.531(2) . ?
C10_3 C11_3 1.527(2) . ?
C10_3 C12_3 1.537(2) . ?
C1_4 N2_4 1.505(2) . ?
C1_4 C5_4 1.588(2) . ?
N2_4 C1_5 1.447(2) . ?
N2_4 C3_4 1.494(2) . ?
C3_4 C6_4 1.519(3) . ?
C3_4 C4_4 1.532(2) . ?
C3_4 C7_4 1.537(3) . ?
C4_4 C5_4 1.533(2) . ?
C5_4 C8_4 1.535(2) . ?
C5_4 C9_4 1.539(2) . ?
C1_5 C6_5 1.417(2) . ?
C1_5 C2_5 1.427(2) . ?
C2_5 C3_5 1.389(2) . ?
C2_5 C7_5 1.523(2) . ?
C3_5 C4_5 1.376(2) . ?
C4_5 C5_5 1.375(2) . ?
C5_5 C6_5 1.396(2) . ?
C6_5 C10_5 1.524(2) . ?
C7_5 C9_5 1.526(3) . ?
C7_5 C8_5 1.530(2) . ?
C10_5 C11_5 1.529(2) . ?
C10_5 C12_5 1.539(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2_1 B1_1 C14_1 110.56(12) . . ?
C2_1 B1_1 C1_2 105.69(12) . . ?
C14_1 B1_1 C1_2 119.29(13) . . ?
C3_1 C2_1 C7_1 118.15(13) . . ?
C3_1 C2_1 B1_1 119.97(13) . . ?
C7_1 C2_1 B1_1 121.84(13) . . ?
C4_1 C3_1 C2_1 122.33(15) . . ?
C5_1 C4_1 C3_1 119.66(15) . . ?
C6_1 C5_1 C4_1 119.48(15) . . ?
C5_1 C6_1 C7_1 122.27(15) . . ?
C6_1 C7_1 C2_1 118.03(14) . . ?
C6_1 C7_1 B8_1 120.96(14) . . ?
C2_1 C7_1 B8_1 120.96(13) . . ?
C9_1 B8_1 C7_1 116.03(14) . . ?
C9_1 B8_1 C1_4 125.22(14) . . ?
C7_1 B8_1 C1_4 118.58(13) . . ?
C10_1 C9_1 C14_1 119.20(14) . . ?
C10_1 C9_1 B8_1 119.83(14) . . ?
C14_1 C9_1 B8_1 120.55(13) . . ?
C11_1 C10_1 C9_1 121.63(15) . . ?
C10_1 C11_1 C12_1 119.23(15) . . ?
C13_1 C12_1 C11_1 120.18(14) . . ?
C12_1 C13_1 C14_1 122.19(15) . . ?
C13_1 C14_1 C9_1 117.56(14) . . ?
C13_1 C14_1 B1_1 119.32(13) . . ?
C9_1 C14_1 B1_1 122.43(13) . . ?
N2_2 C1_2 C5_2 108.19(12) . . ?
N2_2 C1_2 B1_1 124.07(12) . . ?
C5_2 C1_2 B1_1 127.58(12) . . ?
C1_2 N2_2 C1_3 125.20(12) . . ?
C1_2 N2_2 C3_2 113.81(12) . . ?
C1_3 N2_2 C3_2 120.94(11) . . ?
C6_2 C3_2 C4_2 113.51(14) . . ?
C6_2 C3_2 C7_2 109.13(14) . . ?
C4_2 C3_2 C7_2 112.65(13) . . ?
C6_2 C3_2 N2_2 114.07(13) . . ?
C4_2 C3_2 N2_2 99.25(12) . . ?
C7_2 C3_2 N2_2 107.88(12) . . ?
C3_2 C4_2 C5_2 105.65(12) . . ?
C8_2 C5_2 C9_2 108.45(13) . . ?
C8_2 C5_2 C1_2 106.34(12) . . ?
C9_2 C5_2 C1_2 117.37(13) . . ?
C8_2 C5_2 C4_2 110.78(13) . . ?
C9_2 C5_2 C4_2 110.32(12) . . ?
C1_2 C5_2 C4_2 103.43(12) . . ?
C2_3 C1_3 C6_3 121.73(13) . . ?
C2_3 C1_3 N2_2 121.42(13) . . ?
C6_3 C1_3 N2_2 116.80(13) . . ?
C3_3 C2_3 C1_3 117.58(14) . . ?
C3_3 C2_3 C7_3 117.93(14) . . ?
C1_3 C2_3 C7_3 124.47(13) . . ?
C4_3 C3_3 C2_3 121.76(15) . . ?
C3_3 C4_3 C5_3 119.71(15) . . ?
C4_3 C5_3 C6_3 121.58(15) . . ?
C5_3 C6_3 C1_3 117.57(14) . . ?
C5_3 C6_3 C10_3 117.40(14) . . ?
C1_3 C6_3 C10_3 125.00(13) . . ?
C2_3 C7_3 C9_3 111.21(13) . . ?
C2_3 C7_3 C8_3 111.31(13) . . ?
C9_3 C7_3 C8_3 109.53(13) . . ?
C6_3 C10_3 C11_3 112.06(13) . . ?
C6_3 C10_3 C12_3 110.96(13) . . ?
C11_3 C10_3 C12_3 109.16(14) . . ?
N2_4 C1_4 C5_4 104.96(12) . . ?
N2_4 C1_4 B8_1 117.03(12) . . ?
C5_4 C1_4 B8_1 114.84(13) . . ?
C1_5 N2_4 C3_4 119.74(13) . . ?
C1_5 N2_4 C1_4 118.32(12) . . ?
C3_4 N2_4 C1_4 111.60(12) . . ?
N2_4 C3_4 C6_4 111.73(14) . . ?
N2_4 C3_4 C4_4 100.76(13) . . ?
C6_4 C3_4 C4_4 110.36(16) . . ?
N2_4 C3_4 C7_4 116.14(15) . . ?
C6_4 C3_4 C7_4 105.89(16) . . ?
C4_4 C3_4 C7_4 112.01(15) . . ?
C3_4 C4_4 C5_4 108.66(14) . . ?
C4_4 C5_4 C8_4 109.96(14) . . ?
C4_4 C5_4 C9_4 111.10(14) . . ?
C8_4 C5_4 C9_4 106.56(14) . . ?
C4_4 C5_4 C1_4 102.95(13) . . ?
C8_4 C5_4 C1_4 114.27(13) . . ?
C9_4 C5_4 C1_4 112.07(14) . . ?
C6_5 C1_5 C2_5 117.73(14) . . ?
C6_5 C1_5 N2_4 119.06(14) . . ?
C2_5 C1_5 N2_4 123.21(14) . . ?
C3_5 C2_5 C1_5 119.69(15) . . ?
C3_5 C2_5 C7_5 114.87(15) . . ?
C1_5 C2_5 C7_5 125.44(15) . . ?
C4_5 C3_5 C2_5 122.09(15) . . ?
C5_5 C4_5 C3_5 118.68(16) . . ?
C4_5 C5_5 C6_5 122.00(15) . . ?
C5_5 C6_5 C1_5 119.73(15) . . ?
C5_5 C6_5 C10_5 115.83(14) . . ?
C1_5 C6_5 C10_5 124.42(14) . . ?
C2_5 C7_5 C9_5 111.03(15) . . ?
C2_5 C7_5 C8_5 111.95(16) . . ?
C9_5 C7_5 C8_5 110.49(17) . . ?
C6_5 C10_5 C11_5 111.28(13) . . ?
C6_5 C10_5 C12_5 111.67(13) . . ?
C11_5 C10_5 C12_5 109.24(13) . . ?

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
C14_1 B1_1 C2_1 C3_1 157.36(13) . . . . ?
C1_2 B1_1 C2_1 C3_1 -72.25(16) . . . . ?
C14_1 B1_1 C2_1 C7_1 -24.74(19) . . . . ?
C1_2 B1_1 C2_1 C7_1 105.65(15) . . . . ?
C7_1 C2_1 C3_1 C4_1 0.1(2) . . . . ?
B1_1 C2_1 C3_1 C4_1 178.12(14) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.7(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.9(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 1.3(3) . . . . ?
C5_1 C6_1 C7_1 C2_1 -2.7(2) . . . . ?
C5_1 C6_1 C7_1 B8_1 174.85(15) . . . . ?
C3_1 C2_1 C7_1 C6_1 2.0(2) . . . . ?
B1_1 C2_1 C7_1 C6_1 -175.96(14) . . . . ?
C3_1 C2_1 C7_1 B8_1 -175.61(14) . . . . ?
B1_1 C2_1 C7_1 B8_1 6.5(2) . . . . ?
C6_1 C7_1 B8_1 C9_1 -159.58(14) . . . . ?
C2_1 C7_1 B8_1 C9_1 17.9(2) . . . . ?
C6_1 C7_1 B8_1 C1_4 15.9(2) . . . . ?
C2_1 C7_1 B8_1 C1_4 -166.53(14) . . . . ?
C7_1 B8_1 C9_1 C10_1 150.18(14) . . . . ?
C1_4 B8_1 C9_1 C10_1 -25.0(2) . . . . ?
C7_1 B8_1 C9_1 C14_1 -22.4(2) . . . . ?
C1_4 B8_1 C9_1 C14_1 162.46(15) . . . . ?
C14_1 C9_1 C10_1 C11_1 0.7(2) . . . . ?
B8_1 C9_1 C10_1 C11_1 -171.98(15) . . . . ?
C9_1 C10_1 C11_1 C12_1 -1.5(2) . . . . ?
C10_1 C11_1 C12_1 C13_1 1.4(2) . . . . ?
C11_1 C12_1 C13_1 C14_1 -0.6(2) . . . . ?
C12_1 C13_1 C14_1 C9_1 -0.2(2) . . . . ?
C12_1 C13_1 C14_1 B1_1 170.62(14) . . . . ?
C10_1 C9_1 C14_1 C13_1 0.2(2) . . . . ?
B8_1 C9_1 C14_1 C13_1 172.74(14) . . . . ?
C10_1 C9_1 C14_1 B1_1 -170.32(14) . . . . ?
B8_1 C9_1 C14_1 B1_1 2.3(2) . . . . ?
C2_1 B1_1 C14_1 C13_1 -149.99(13) . . . . ?
C1_2 B1_1 C14_1 C13_1 87.23(17) . . . . ?
C2_1 B1_1 C14_1 C9_1 20.33(19) . . . . ?
C1_2 B1_1 C14_1 C9_1 -102.45(17) . . . . ?
C2_1 B1_1 C1_2 N2_2 129.80(14) . . . . ?
C14_1 B1_1 C1_2 N2_2 -105.05(17) . . . . ?
C2_1 B1_1 C1_2 C5_2 -44.95(19) . . . . ?
C14_1 B1_1 C1_2 C5_2 80.19(18) . . . . ?
C5_2 C1_2 N2_2 C1_3 -162.45(13) . . . . ?
B1_1 C1_2 N2_2 C1_3 21.9(2) . . . . ?
C5_2 C1_2 N2_2 C3_2 15.07(16) . . . . ?
B1_1 C1_2 N2_2 C3_2 -160.55(13) . . . . ?
C1_2 N2_2 C3_2 C6_2 -149.93(14) . . . . ?
C1_3 N2_2 C3_2 C6_2 27.71(19) . . . . ?
C1_2 N2_2 C3_2 C4_2 -28.90(16) . . . . ?
C1_3 N2_2 C3_2 C4_2 148.74(13) . . . . ?
C1_2 N2_2 C3_2 C7_2 88.65(15) . . . . ?
C1_3 N2_2 C3_2 C7_2 -93.71(16) . . . . ?
C6_2 C3_2 C4_2 C5_2 151.07(13) . . . . ?
C7_2 C3_2 C4_2 C5_2 -84.27(15) . . . . ?
N2_2 C3_2 C4_2 C5_2 29.63(14) . . . . ?
N2_2 C1_2 C5_2 C8_2 122.07(13) . . . . ?
B1_1 C1_2 C5_2 C8_2 -62.50(18) . . . . ?
N2_2 C1_2 C5_2 C9_2 -116.39(15) . . . . ?
B1_1 C1_2 C5_2 C9_2 59.0(2) . . . . ?
N2_2 C1_2 C5_2 C4_2 5.32(15) . . . . ?
B1_1 C1_2 C5_2 C4_2 -179.25(13) . . . . ?
C3_2 C4_2 C5_2 C8_2 -136.60(13) . . . . ?
C3_2 C4_2 C5_2 C9_2 103.30(14) . . . . ?
C3_2 C4_2 C5_2 C1_2 -23.03(15) . . . . ?
C1_2 N2_2 C1_3 C2_3 -92.44(18) . . . . ?
C3_2 N2_2 C1_3 C2_3 90.20(17) . . . . ?
C1_2 N2_2 C1_3 C6_3 90.09(18) . . . . ?
C3_2 N2_2 C1_3 C6_3 -87.26(17) . . . . ?
C6_3 C1_3 C2_3 C3_3 -1.2(2) . . . . ?
N2_2 C1_3 C2_3 C3_3 -178.55(14) . . . . ?
C6_3 C1_3 C2_3 C7_3 -179.87(14) . . . . ?
N2_2 C1_3 C2_3 C7_3 2.8(2) . . . . ?
C1_3 C2_3 C3_3 C4_3 -1.0(2) . . . . ?
C7_3 C2_3 C3_3 C4_3 177.76(15) . . . . ?
C2_3 C3_3 C4_3 C5_3 1.6(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.0(3) . . . . ?
C4_3 C5_3 C6_3 C1_3 -2.1(3) . . . . ?
C4_3 C5_3 C6_3 C10_3 176.27(16) . . . . ?
C2_3 C1_3 C6_3 C5_3 2.7(2) . . . . ?
N2_2 C1_3 C6_3 C5_3 -179.83(14) . . . . ?
C2_3 C1_3 C6_3 C10_3 -175.54(14) . . . . ?
N2_2 C1_3 C6_3 C10_3 1.9(2) . . . . ?
C3_3 C2_3 C7_3 C9_3 -59.71(19) . . . . ?
C1_3 C2_3 C7_3 C9_3 118.95(16) . . . . ?
C3_3 C2_3 C7_3 C8_3 62.71(19) . . . . ?
C1_3 C2_3 C7_3 C8_3 -118.63(17) . . . . ?
C5_3 C6_3 C10_3 C11_3 68.32(18) . . . . ?
C1_3 C6_3 C10_3 C11_3 -113.42(17) . . . . ?
C5_3 C6_3 C10_3 C12_3 -54.0(2) . . . . ?
C1_3 C6_3 C10_3 C12_3 124.26(17) . . . . ?
C9_1 B8_1 C1_4 N2_4 -35.2(2) . . . . ?
C7_1 B8_1 C1_4 N2_4 149.72(14) . . . . ?
C9_1 B8_1 C1_4 C5_4 88.54(19) . . . . ?
C7_1 B8_1 C1_4 C5_4 -86.53(17) . . . . ?
C5_4 C1_4 N2_4 C1_5 157.62(13) . . . . ?
B8_1 C1_4 N2_4 C1_5 -73.74(17) . . . . ?
C5_4 C1_4 N2_4 C3_4 12.59(16) . . . . ?
B8_1 C1_4 N2_4 C3_4 141.23(14) . . . . ?
C1_5 N2_4 C3_4 C6_4 70.1(2) . . . . ?
C1_4 N2_4 C3_4 C6_4 -145.45(15) . . . . ?
C1_5 N2_4 C3_4 C4_4 -172.73(14) . . . . ?
C1_4 N2_4 C3_4 C4_4 -28.26(17) . . . . ?
C1_5 N2_4 C3_4 C7_4 -51.5(2) . . . . ?
C1_4 N2_4 C3_4 C7_4 92.95(18) . . . . ?
N2_4 C3_4 C4_4 C5_4 33.87(18) . . . . ?
C6_4 C3_4 C4_4 C5_4 152.07(15) . . . . ?
C7_4 C3_4 C4_4 C5_4 -90.22(18) . . . . ?
C3_4 C4_4 C5_4 C8_4 -149.03(14) . . . . ?
C3_4 C4_4 C5_4 C9_4 93.26(17) . . . . ?
C3_4 C4_4 C5_4 C1_4 -26.87(17) . . . . ?
N2_4 C1_4 C5_4 C4_4 8.79(16) . . . . ?
B8_1 C1_4 C5_4 C4_4 -121.15(15) . . . . ?
N2_4 C1_4 C5_4 C8_4 127.99(14) . . . . ?
B8_1 C1_4 C5_4 C8_4 -2.0(2) . . . . ?
N2_4 C1_4 C5_4 C9_4 -110.67(15) . . . . ?
B8_1 C1_4 C5_4 C9_4 119.39(15) . . . . ?
C3_4 N2_4 C1_5 C6_5 -93.74(18) . . . . ?
C1_4 N2_4 C1_5 C6_5 124.12(15) . . . . ?
C3_4 N2_4 C1_5 C2_5 87.47(19) . . . . ?
C1_4 N2_4 C1_5 C2_5 -54.68(19) . . . . ?
C6_5 C1_5 C2_5 C3_5 -2.9(2) . . . . ?
N2_4 C1_5 C2_5 C3_5 175.89(14) . . . . ?
C6_5 C1_5 C2_5 C7_5 176.89(14) . . . . ?
N2_4 C1_5 C2_5 C7_5 -4.3(2) . . . . ?
C1_5 C2_5 C3_5 C4_5 2.5(2) . . . . ?
C7_5 C2_5 C3_5 C4_5 -177.35(15) . . . . ?
C2_5 C3_5 C4_5 C5_5 0.2(2) . . . . ?
C3_5 C4_5 C5_5 C6_5 -2.3(2) . . . . ?
C4_5 C5_5 C6_5 C1_5 1.8(2) . . . . ?
C4_5 C5_5 C6_5 C10_5 -176.82(14) . . . . ?
C2_5 C1_5 C6_5 C5_5 0.9(2) . . . . ?
N2_4 C1_5 C6_5 C5_5 -178.00(13) . . . . ?
C2_5 C1_5 C6_5 C10_5 179.34(14) . . . . ?
N2_4 C1_5 C6_5 C10_5 0.5(2) . . . . ?
C3_5 C2_5 C7_5 C9_5 -67.10(19) . . . . ?
C1_5 C2_5 C7_5 C9_5 113.08(19) . . . . ?
C3_5 C2_5 C7_5 C8_5 56.9(2) . . . . ?
C1_5 C2_5 C7_5 C8_5 -122.91(19) . . . . ?
C5_5 C6_5 C10_5 C11_5 62.02(18) . . . . ?
C1_5 C6_5 C10_5 C11_5 -116.51(16) . . . . ?
C5_5 C6_5 C10_5 C12_5 -60.33(18) . . . . ?
C1_5 C6_5 C10_5 C12_5 121.13(16) . . . . ?


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

data_test_a_(DBA)(TEMPO)2
_database_code_depnum_ccdc_archive 'CCDC 2306746'
loop_
_audit_author_name
_audit_author_address
'Maximilian Dietz'
;JMU Wuerzburg
Germany
;
_audit_update_record             
;
2023-11-09 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H50 B2 N2 O2'
_chemical_formula_sum            'C36 H50 B2 N2 O2'
_chemical_formula_weight         564.40

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

_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                   7.7792(17)
_cell_length_b                   10.300(3)
_cell_length_c                   10.4076(19)
_cell_angle_alpha                78.833(8)
_cell_angle_beta                 82.411(11)
_cell_angle_gamma                78.433(9)
_cell_volume                     797.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9342
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      26.75


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_F_000             306
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.513
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.215
_exptl_absorpt_coefficient_mu    0.071
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6717
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.2210
-1.00 0.00 0.00 0.2330
0.00 0.00 1.00 0.1020
0.00 0.00 -1.00 0.1020
-1.00 1.00 1.00 0.2170
0.00 -1.00 1.00 0.0750
0.00 1.00 -1.00 0.1310
0.00 -1.00 0.00 0.0400
0.00 1.00 0.00 0.1060
-1.00 -1.00 1.00 0.1790
1.00 1.00 -1.00 0.1930
0.00 -1.00 -1.00 0.0830
0.00 1.00 1.00 0.1250
-1.00 0.00 1.00 0.2200
1.00 0.00 -1.00 0.2080
-1.00 0.00 -1.00 0.2420
1.00 0.00 1.00 0.2420

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            18630
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.004
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3138
_reflns_number_gt                2701
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+0.3495P] 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         3138
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0986
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1_1 B 0.10618(18) 0.58940(14) 0.40760(14) 0.0169(3) Uani 1 1 d . . . . .
C2_1 C 0.05487(15) 0.46998(12) 0.35654(12) 0.0173(3) Uani 1 1 d . . . . .
C3_1 C 0.09683(16) 0.44347(13) 0.22733(12) 0.0206(3) Uani 1 1 d . . . . .
H3_1 H 0.158585 0.501729 0.164153 0.025 Uiso 1 1 calc R U . . .
C4_1 C 0.04989(17) 0.33407(14) 0.19036(13) 0.0224(3) Uani 1 1 d . . . . .
H4_1 H 0.077961 0.318957 0.102203 0.027 Uiso 1 1 calc R U . . .
C5_1 C -0.03801(16) 0.24646(13) 0.28166(13) 0.0212(3) Uani 1 1 d . . . . .
H5_1 H -0.067791 0.170337 0.256821 0.025 Uiso 1 1 calc R U . . .
C6_1 C -0.08183(16) 0.27089(12) 0.40900(12) 0.0194(3) Uani 1 1 d . . . . .
H6_1 H -0.141757 0.210650 0.471236 0.023 Uiso 1 1 calc R U . . .
C7_1 C -0.03979(15) 0.38274(12) 0.44845(12) 0.0170(3) Uani 1 1 d . . . . .
O1_2 O 0.21190(11) 0.67814(8) 0.34583(8) 0.0185(2) Uani 1 1 d . . . . .
N2_2 N 0.29506(13) 0.67448(10) 0.21205(10) 0.0170(2) Uani 1 1 d . . . . .
C3_2 C 0.48930(16) 0.63492(13) 0.22431(12) 0.0201(3) Uani 1 1 d . . . . .
C4_2 C 0.57990(17) 0.64631(14) 0.08311(13) 0.0236(3) Uani 1 1 d . . . . .
H00F_2 H 0.709142 0.630086 0.086642 0.028 Uiso 1 1 calc R U . . .
H00G_2 H 0.552515 0.575162 0.041480 0.028 Uiso 1 1 calc R U . . .
C5_2 C 0.52421(18) 0.78231(14) -0.00231(13) 0.0269(3) Uani 1 1 d . . . . .
H00H_2 H 0.562078 0.853562 0.032982 0.032 Uiso 1 1 calc R U . . .
H00I_2 H 0.581137 0.781648 -0.093118 0.032 Uiso 1 1 calc R U . . .
C6_2 C 0.32482(18) 0.81118(14) -0.00350(13) 0.0249(3) Uani 1 1 d . . . . .
H00A_2 H 0.289474 0.743257 -0.045235 0.030 Uiso 1 1 calc R U . . .
H6_2 H 0.288999 0.900581 -0.057565 0.030 Uiso 1 1 calc R U . . .
C7_2 C 0.22718(17) 0.80901(12) 0.13498(12) 0.0194(3) Uani 1 1 d . . . . .
C8_2 C 0.52149(18) 0.48639(14) 0.28841(14) 0.0274(3) Uani 1 1 d . . . . .
H00Q_2 H 0.465727 0.435114 0.240968 0.041 Uiso 1 1 calc R U . . .
H00R_2 H 0.470789 0.477324 0.380348 0.041 Uiso 1 1 calc R U . . .
H00S_2 H 0.648577 0.451655 0.284938 0.041 Uiso 1 1 calc R U . . .
C9_2 C 0.56647(18) 0.71475(15) 0.30563(14) 0.0274(3) Uani 1 1 d . . . . .
H00M_2 H 0.683172 0.666164 0.328553 0.041 Uiso 1 1 calc R U . . .
H00N_2 H 0.488407 0.725536 0.386300 0.041 Uiso 1 1 calc R U . . .
H00O_2 H 0.577103 0.803538 0.253971 0.041 Uiso 1 1 calc R U . . .
C10_2 C 0.24463(19) 0.93167(13) 0.19226(14) 0.0263(3) Uani 1 1 d . . . . .
H10_2 H 0.369024 0.940143 0.183929 0.039 Uiso 1 1 calc R U . . .
H00D_2 H 0.199048 0.920253 0.285364 0.039 Uiso 1 1 calc R U . . .
H00E_2 H 0.176955 1.012991 0.144077 0.039 Uiso 1 1 calc R U . . .
C11_2 C 0.03076(18) 0.81257(14) 0.12673(14) 0.0275(3) Uani 1 1 d . . . . .
H00J_2 H -0.014558 0.890088 0.061729 0.041 Uiso 1 1 calc R U . . .
H00K_2 H -0.034343 0.820289 0.212998 0.041 Uiso 1 1 calc R U . . .
H00L_2 H 0.015748 0.729590 0.100189 0.041 Uiso 1 1 calc R U . . .
C1_3 C 0.38790(19) 0.10820(14) 0.43537(14) 0.0286(3) Uani 1 1 d . . . . .
H00U_3 H 0.311204 0.182247 0.391281 0.034 Uiso 1 1 calc R U . . .
C2_3 C 0.56563(19) 0.08455(15) 0.39269(14) 0.0289(3) Uani 1 1 d . . . . .
H00P_3 H 0.611078 0.142286 0.319034 0.035 Uiso 1 1 calc R U . . .
C3_3 C 0.67786(19) -0.02368(15) 0.45753(15) 0.0287(3) Uani 1 1 d . . . . .
H00T_3 H 0.799957 -0.039614 0.428206 0.034 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 O1_2 1.3636(16) . ?
B1_1 C2_1 1.5687(19) . ?
B1_1 C7_1 1.5800(18) 2_566 ?
C2_1 C3_1 1.4072(17) . ?
C2_1 C7_1 1.4181(17) . ?
C3_1 C4_1 1.3861(19) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.3887(19) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.3825(18) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.4045(18) . ?
C6_1 H6_1 0.9500 . ?
O1_2 N2_2 1.4598(13) . ?
N2_2 C7_2 1.4934(16) . ?
N2_2 C3_2 1.4998(16) . ?
C3_2 C8_2 1.5309(18) . ?
C3_2 C9_2 1.5345(18) . ?
C3_2 C4_2 1.5372(18) . ?
C4_2 C5_2 1.5219(19) . ?
C4_2 H00F_2 0.9900 . ?
C4_2 H00G_2 0.9900 . ?
C5_2 C6_2 1.521(2) . ?
C5_2 H00H_2 0.9900 . ?
C5_2 H00I_2 0.9900 . ?
C6_2 C7_2 1.5361(17) . ?
C6_2 H00A_2 0.9900 . ?
C6_2 H6_2 0.9900 . ?
C7_2 C10_2 1.5335(18) . ?
C7_2 C11_2 1.5344(18) . ?
C8_2 H00Q_2 0.9800 . ?
C8_2 H00R_2 0.9800 . ?
C8_2 H00S_2 0.9800 . ?
C9_2 H00M_2 0.9800 . ?
C9_2 H00N_2 0.9800 . ?
C9_2 H00O_2 0.9800 . ?
C10_2 H10_2 0.9800 . ?
C10_2 H00D_2 0.9800 . ?
C10_2 H00E_2 0.9800 . ?
C11_2 H00J_2 0.9800 . ?
C11_2 H00K_2 0.9800 . ?
C11_2 H00L_2 0.9800 . ?
C1_3 C2_3 1.383(2) . ?
C1_3 C3_3 1.384(2) 2_656 ?
C1_3 H00U_3 0.9500 . ?
C2_3 C3_3 1.391(2) . ?
C2_3 H00P_3 0.9500 . ?
C3_3 H00T_3 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_2 B1_1 C2_1 129.19(12) . . ?
O1_2 B1_1 C7_1 110.00(11) . 2_566 ?
C2_1 B1_1 C7_1 120.76(11) . 2_566 ?
C3_1 C2_1 C7_1 118.25(11) . . ?
C3_1 C2_1 B1_1 124.74(11) . . ?
C7_1 C2_1 B1_1 117.01(11) . . ?
C4_1 C3_1 C2_1 121.33(12) . . ?
C4_1 C3_1 H3_1 119.3 . . ?
C2_1 C3_1 H3_1 119.3 . . ?
C3_1 C4_1 C5_1 120.27(12) . . ?
C3_1 C4_1 H4_1 119.9 . . ?
C5_1 C4_1 H4_1 119.9 . . ?
C6_1 C5_1 C4_1 119.48(12) . . ?
C6_1 C5_1 H5_1 120.3 . . ?
C4_1 C5_1 H5_1 120.3 . . ?
C5_1 C6_1 C7_1 121.51(12) . . ?
C5_1 C6_1 H6_1 119.2 . . ?
C7_1 C6_1 H6_1 119.2 . . ?
C6_1 C7_1 C2_1 119.11(11) . . ?
C6_1 C7_1 B1_1 118.83(11) . 2_566 ?
C2_1 C7_1 B1_1 122.01(11) . 2_566 ?
B1_1 O1_2 N2_2 122.08(9) . . ?
O1_2 N2_2 C7_2 105.09(9) . . ?
O1_2 N2_2 C3_2 105.72(9) . . ?
C7_2 N2_2 C3_2 118.63(10) . . ?
N2_2 C3_2 C8_2 106.44(10) . . ?
N2_2 C3_2 C9_2 116.10(11) . . ?
C8_2 C3_2 C9_2 108.61(11) . . ?
N2_2 C3_2 C4_2 106.25(10) . . ?
C8_2 C3_2 C4_2 108.06(11) . . ?
C9_2 C3_2 C4_2 111.03(11) . . ?
C5_2 C4_2 C3_2 113.57(11) . . ?
C5_2 C4_2 H00F_2 108.9 . . ?
C3_2 C4_2 H00F_2 108.9 . . ?
C5_2 C4_2 H00G_2 108.9 . . ?
C3_2 C4_2 H00G_2 108.9 . . ?
H00F_2 C4_2 H00G_2 107.7 . . ?
C6_2 C5_2 C4_2 109.33(11) . . ?
C6_2 C5_2 H00H_2 109.8 . . ?
C4_2 C5_2 H00H_2 109.8 . . ?
C6_2 C5_2 H00I_2 109.8 . . ?
C4_2 C5_2 H00I_2 109.8 . . ?
H00H_2 C5_2 H00I_2 108.3 . . ?
C5_2 C6_2 C7_2 112.77(11) . . ?
C5_2 C6_2 H00A_2 109.0 . . ?
C7_2 C6_2 H00A_2 109.0 . . ?
C5_2 C6_2 H6_2 109.0 . . ?
C7_2 C6_2 H6_2 109.0 . . ?
H00A_2 C6_2 H6_2 107.8 . . ?
N2_2 C7_2 C10_2 116.24(11) . . ?
N2_2 C7_2 C11_2 106.14(10) . . ?
C10_2 C7_2 C11_2 108.25(11) . . ?
N2_2 C7_2 C6_2 105.79(10) . . ?
C10_2 C7_2 C6_2 111.18(11) . . ?
C11_2 C7_2 C6_2 108.95(11) . . ?
C3_2 C8_2 H00Q_2 109.5 . . ?
C3_2 C8_2 H00R_2 109.5 . . ?
H00Q_2 C8_2 H00R_2 109.5 . . ?
C3_2 C8_2 H00S_2 109.5 . . ?
H00Q_2 C8_2 H00S_2 109.5 . . ?
H00R_2 C8_2 H00S_2 109.5 . . ?
C3_2 C9_2 H00M_2 109.5 . . ?
C3_2 C9_2 H00N_2 109.5 . . ?
H00M_2 C9_2 H00N_2 109.5 . . ?
C3_2 C9_2 H00O_2 109.5 . . ?
H00M_2 C9_2 H00O_2 109.5 . . ?
H00N_2 C9_2 H00O_2 109.5 . . ?
C7_2 C10_2 H10_2 109.5 . . ?
C7_2 C10_2 H00D_2 109.5 . . ?
H10_2 C10_2 H00D_2 109.5 . . ?
C7_2 C10_2 H00E_2 109.5 . . ?
H10_2 C10_2 H00E_2 109.5 . . ?
H00D_2 C10_2 H00E_2 109.5 . . ?
C7_2 C11_2 H00J_2 109.5 . . ?
C7_2 C11_2 H00K_2 109.5 . . ?
H00J_2 C11_2 H00K_2 109.5 . . ?
C7_2 C11_2 H00L_2 109.5 . . ?
H00J_2 C11_2 H00L_2 109.5 . . ?
H00K_2 C11_2 H00L_2 109.5 . . ?
C2_3 C1_3 C3_3 119.80(14) . 2_656 ?
C2_3 C1_3 H00U_3 120.1 . . ?
C3_3 C1_3 H00U_3 120.1 2_656 . ?
C1_3 C2_3 C3_3 120.05(14) . . ?
C1_3 C2_3 H00P_3 120.0 . . ?
C3_3 C2_3 H00P_3 120.0 . . ?
C1_3 C3_3 C2_3 120.15(14) 2_656 . ?
C1_3 C3_3 H00T_3 119.9 2_656 . ?
C2_3 C3_3 H00T_3 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1_2 B1_1 C2_1 C3_1 -7.6(2) . . . . ?
C7_1 B1_1 C2_1 C3_1 175.14(11) 2_566 . . . ?
O1_2 B1_1 C2_1 C7_1 172.07(12) . . . . ?
C7_1 B1_1 C2_1 C7_1 -5.23(18) 2_566 . . . ?
C7_1 C2_1 C3_1 C4_1 -0.97(18) . . . . ?
B1_1 C2_1 C3_1 C4_1 178.65(12) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.0(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.44(19) . . . . ?
C4_1 C5_1 C6_1 C7_1 0.12(19) . . . . ?
C5_1 C6_1 C7_1 C2_1 -2.09(18) . . . . ?
C5_1 C6_1 C7_1 B1_1 175.50(11) . . . 2_566 ?
C3_1 C2_1 C7_1 C6_1 2.47(17) . . . . ?
B1_1 C2_1 C7_1 C6_1 -177.18(11) . . . . ?
C3_1 C2_1 C7_1 B1_1 -175.04(11) . . . 2_566 ?
B1_1 C2_1 C7_1 B1_1 5.31(18) . . . 2_566 ?
C2_1 B1_1 O1_2 N2_2 1.29(19) . . . . ?
C7_1 B1_1 O1_2 N2_2 178.83(9) 2_566 . . . ?
B1_1 O1_2 N2_2 C7_2 120.34(11) . . . . ?
B1_1 O1_2 N2_2 C3_2 -113.41(11) . . . . ?
O1_2 N2_2 C3_2 C8_2 71.28(11) . . . . ?
C7_2 N2_2 C3_2 C8_2 -171.22(10) . . . . ?
O1_2 N2_2 C3_2 C9_2 -49.72(13) . . . . ?
C7_2 N2_2 C3_2 C9_2 67.77(14) . . . . ?
O1_2 N2_2 C3_2 C4_2 -173.71(9) . . . . ?
C7_2 N2_2 C3_2 C4_2 -56.22(13) . . . . ?
N2_2 C3_2 C4_2 C5_2 52.80(14) . . . . ?
C8_2 C3_2 C4_2 C5_2 166.70(11) . . . . ?
C9_2 C3_2 C4_2 C5_2 -74.30(14) . . . . ?
C3_2 C4_2 C5_2 C6_2 -56.05(15) . . . . ?
C4_2 C5_2 C6_2 C7_2 57.50(15) . . . . ?
O1_2 N2_2 C7_2 C10_2 51.62(13) . . . . ?
C3_2 N2_2 C7_2 C10_2 -66.20(14) . . . . ?
O1_2 N2_2 C7_2 C11_2 -68.79(11) . . . . ?
C3_2 N2_2 C7_2 C11_2 173.39(10) . . . . ?
O1_2 N2_2 C7_2 C6_2 175.54(9) . . . . ?
C3_2 N2_2 C7_2 C6_2 57.71(13) . . . . ?
C5_2 C6_2 C7_2 N2_2 -55.77(14) . . . . ?
C5_2 C6_2 C7_2 C10_2 71.26(14) . . . . ?
C5_2 C6_2 C7_2 C11_2 -169.52(11) . . . . ?
C3_3 C1_3 C2_3 C3_3 -0.2(2) 2_656 . . . ?
C1_3 C2_3 C3_3 C1_3 0.2(2) . . . 2_656 ?

_refine_diff_density_max         0.307
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.037


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_twin5_(DBA)Mo(CO)3
_database_code_depnum_ccdc_archive 'CCDC 2306748'
loop_
_audit_author_name
_audit_author_address
'Maximilian Dietz'
;JMU Wuerzburg
Germany
;
_audit_update_record             
;
2023-11-09 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4o (K.Radacki, 2005-23)'
_audit_creation_date             2023-11-03
_shelx_SHELXL_version_number     2019/1
_chemical_formula_moiety         'C55 H70 B2 Mo N2 O3, C4 H8 O'
_chemical_formula_sum            'C59 H78 B2 Mo N2 O4'
_chemical_formula_weight         996.79
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -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'


_cell_length_a                   19.1301(8)
_cell_length_b                   10.9095(4)
_cell_length_c                   24.8499(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.027(2)
_cell_angle_gamma                90
_cell_volume                     5178.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9181
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.12

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  .591966
_exptl_absorpt_correction_T_max  0.745490
_exptl_absorpt_process_details   'TWINABS 2012/1 (Bruker AXS)'
_exptl_absorpt_special_details   
;
 Incident beam scaling, empirical absorption correction using spherical 
 harmonics, and outlier rejection was employed as implemented in TWINABS. 
 Additional spherical absorption correction with mu*r value set to 0.2 was 
 applied.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Incoatec ImS 2.0'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_orient_matrix_type       
;
 Sparks R.A., Computational Crystallography p1-18 (Clarendon Press, 1982)
;
_diffrn_orient_matrix_UB_11      -0,0393755
_diffrn_orient_matrix_UB_12      0,0571053
_diffrn_orient_matrix_UB_13      0,0070366
_diffrn_orient_matrix_UB_21      0,0196012
_diffrn_orient_matrix_UB_22      0,0616131
_diffrn_orient_matrix_UB_23      -0,0249068
_diffrn_orient_matrix_UB_31      -0,0283822
_diffrn_orient_matrix_UB_32      -0,0366731
_diffrn_orient_matrix_UB_33      -0,0308879
_diffrn_detector                 CPA
_diffrn_detector_type            'Photon II'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            13327
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.066
_diffrn_reflns_theta_max         27.132
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.497
_diffrn_reflns_point_group_measured_fraction_full 0.499
_diffrn_standards_number         0
_reflns_number_total             13327
_reflns_number_gt                11687
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     0.000
_reflns_Friedel_fraction_full    0.000
_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       'BIS 6.2.14 / APEX4 ver. 2021.10 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 8.40B (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 8.40B (Bruker AXS)'
_computing_structure_solution    'SHELXS 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/1 (Sheldrick, 2019)'

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_reflns_isolated
_twin_individual_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 0,8523 79381 26196 ref 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000
2 0,1477 78292 26196 nmt -0,989 -0,268 -0,017 -0,089 0,983 -0,047 0,049 -0,213
-0,993

_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 11.8%.
Two outlying reflections affected by the beamstop were omitted:  1 1 0 and -8 0 12.
The ADPs of the boron atoms, distorted by their coordination to the heavy Mo atom,
were restricted to similarity with the neighbouring carbon atoms using SIMU.,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)+(0.0038P)²+27.6458P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_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_abs_structure_details 
;
 No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_number_reflns         13327
_refine_ls_number_parameters     1258
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1433
_refine_ls_wR_factor_gt          0.1242
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.118
_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 0.1729(6) 0.4420(12) 0.4307(5) 0.0186(14) Uani 1 1 d . U . A 1
C2_1 C 0.2388(5) 0.3579(10) 0.4251(4) 0.0157(14) Uani 1 1 d . U . A 1
C3_1 C 0.2330(5) 0.2267(10) 0.4226(4) 0.018(2) Uani 1 1 d . . . A 1
H3_1 H 0.187785 0.190976 0.423085 0.021 Uiso 1 1 calc R U . A 1
C4_1 C 0.2893(5) 0.1510(10) 0.4197(4) 0.021(2) Uani 1 1 d . . . A 1
H4_1 H 0.282985 0.064707 0.418218 0.025 Uiso 1 1 calc R U . A 1
C5_1 C 0.3569(6) 0.2016(10) 0.4188(4) 0.021(2) Uani 1 1 d . . . A 1
H5_1 H 0.396222 0.149229 0.415823 0.025 Uiso 1 1 calc R U . A 1
C6_1 C 0.3665(5) 0.3257(10) 0.4223(4) 0.019(2) Uani 1 1 d . . . A 1
H6_1 H 0.412800 0.357341 0.422629 0.023 Uiso 1 1 calc R U . A 1
C7_1 C 0.3091(5) 0.4101(10) 0.4253(4) 0.0155(14) Uani 1 1 d . U . A 1
B8_1 B 0.3194(5) 0.5481(11) 0.4302(4) 0.0151(14) Uani 1 1 d . U . A 1
C9_1 C 0.2564(5) 0.6279(10) 0.4426(4) 0.0168(14) Uani 1 1 d . U . A 1
C10_1 C 0.2653(5) 0.7556(10) 0.4579(4) 0.017(2) Uani 1 1 d . . . A 1
H10_1 H 0.311039 0.789724 0.459352 0.021 Uiso 1 1 calc R U . A 1
C11_1 C 0.2103(5) 0.8286(10) 0.4703(4) 0.020(2) Uani 1 1 d . . . A 1
H11_1 H 0.217760 0.912689 0.478752 0.024 Uiso 1 1 calc R U . A 1
C12_1 C 0.1421(5) 0.7780(11) 0.4706(4) 0.023(2) Uani 1 1 d . . . A 1
H12_1 H 0.103789 0.827752 0.479866 0.028 Uiso 1 1 calc R U . A 1
C13_1 C 0.1317(5) 0.6586(9) 0.4576(4) 0.0147(19) Uani 1 1 d . . . A 1
H13_1 H 0.085349 0.627236 0.457604 0.018 Uiso 1 1 calc R U . A 1
C14_1 C 0.1868(5) 0.5769(10) 0.4438(4) 0.0172(14) Uani 1 1 d . U . A 1
C1_2 C 0.0981(5) 0.3759(10) 0.4192(4) 0.0196(17) Uani 1 1 d . U . A 1
N2_2 N 0.0704(4) 0.3526(7) 0.3704(3) 0.0180(16) Uani 1 1 d . . . A 1
C3_2 C 0.0116(4) 0.2541(8) 0.3702(3) 0.0180(17) Uani 1 1 d . . . A 1
C4_2 C -0.0127(5) 0.2736(9) 0.4273(4) 0.0243(19) Uani 1 1 d . . . A 1
H4A_2 H -0.030103 0.195820 0.442135 0.029 Uiso 1 1 calc R U . A 1
H4B_2 H -0.050755 0.335107 0.427167 0.029 Uiso 1 1 calc R U . A 1
C5_2 C 0.0519(5) 0.3194(10) 0.4612(4) 0.020(2) Uani 1 1 d . . . A 1
C6_2 C -0.0437(5) 0.2761(9) 0.3268(4) 0.0269(19) Uani 1 1 d . . . A 1
H6A_2 H -0.080751 0.214561 0.329304 0.040 Uiso 1 1 calc R U . A 1
H6B_2 H -0.023271 0.269970 0.291603 0.040 Uiso 1 1 calc R U . A 1
H6C_2 H -0.063538 0.358101 0.331101 0.040 Uiso 1 1 calc R U . A 1
C7_2 C 0.0433(5) 0.1260(9) 0.3632(4) 0.027(2) Uani 1 1 d . . . A 1
H7A_2 H 0.008882 0.063581 0.371990 0.040 Uiso 1 1 calc R U . A 1
H7B_2 H 0.085180 0.117339 0.387341 0.040 Uiso 1 1 calc R U . A 1
H7C_2 H 0.056022 0.115462 0.325788 0.040 Uiso 1 1 calc R U . A 1
C8_2 C 0.0307(6) 0.4227(11) 0.4990(4) 0.027(2) Uani 1 1 d . . . A 1
H8A_2 H 0.002003 0.388880 0.526929 0.040 Uiso 1 1 calc R U . A 1
H8B_2 H 0.003745 0.484630 0.478229 0.040 Uiso 1 1 calc R U . A 1
H8C_2 H 0.072841 0.460463 0.515870 0.040 Uiso 1 1 calc R U . A 1
C9_2 C 0.0874(5) 0.2214(10) 0.4965(4) 0.026(2) Uani 1 1 d . . . A 1
H9A_2 H 0.056350 0.197021 0.524701 0.039 Uiso 1 1 calc R U . A 1
H9B_2 H 0.131141 0.254114 0.513135 0.039 Uiso 1 1 calc R U . A 1
H9C_2 H 0.097788 0.149975 0.474367 0.039 Uiso 1 1 calc R U . A 1
C1_3 C 0.0857(5) 0.4163(9) 0.3204(3) 0.0178(18) Uani 1 1 d . . . A 1
C2_3 C 0.1334(5) 0.3666(9) 0.2846(4) 0.0219(19) Uani 1 1 d . . . A 1
C3_3 C 0.1423(5) 0.4273(9) 0.2360(4) 0.0228(19) Uani 1 1 d . . . A 1
H3_3 H 0.174846 0.395547 0.211966 0.027 Uiso 1 1 calc R U . A 1
C4_3 C 0.1052(5) 0.5326(9) 0.2218(3) 0.0224(18) Uani 1 1 d . . . A 1
H4_3 H 0.112297 0.573187 0.188672 0.027 Uiso 1 1 calc R U . A 1
C5_3 C 0.0579(5) 0.5771(9) 0.2568(4) 0.025(2) Uani 1 1 d . . . A 1
H5_3 H 0.031207 0.647527 0.246504 0.029 Uiso 1 1 calc R U . A 1
C6_3 C 0.0471(5) 0.5235(8) 0.3069(3) 0.0184(18) Uani 1 1 d . . . A 1
C7_3 C 0.1752(5) 0.2517(9) 0.2941(4) 0.022(2) Uani 1 1 d . . . A 1
H7_3 H 0.166039 0.219747 0.330764 0.027 Uiso 1 1 calc R U . A 1
C8_3 C 0.1525(5) 0.1528(10) 0.2519(4) 0.026(2) Uani 1 1 d . . . A 1
H8A_3 H 0.175215 0.074781 0.261629 0.039 Uiso 1 1 calc R U . A 1
H8B_3 H 0.166301 0.178460 0.216227 0.039 Uiso 1 1 calc R U . A 1
H8C_3 H 0.101536 0.142543 0.251275 0.039 Uiso 1 1 calc R U . A 1
C9_3 C 0.2546(5) 0.2753(10) 0.2913(4) 0.025(2) Uani 1 1 d . . . A 1
H9A_3 H 0.280420 0.200034 0.300830 0.037 Uiso 1 1 calc R U . A 1
H9B_3 H 0.268905 0.340496 0.316684 0.037 Uiso 1 1 calc R U . A 1
H9C_3 H 0.264921 0.300184 0.254678 0.037 Uiso 1 1 calc R U . A 1
C10_3 C -0.0047(5) 0.5881(9) 0.3417(4) 0.0207(19) Uani 1 1 d . . . A 1
H10_3 H -0.008074 0.541561 0.376158 0.025 Uiso 1 1 calc R U . A 1
C11_3 C 0.0201(5) 0.7182(9) 0.3547(4) 0.025(2) Uani 1 1 d . . . A 1
H11A_3 H -0.009529 0.754379 0.381474 0.037 Uiso 1 1 calc R U . A 1
H11B_3 H 0.017169 0.767777 0.321801 0.037 Uiso 1 1 calc R U . A 1
H11C_3 H 0.068772 0.715871 0.369224 0.037 Uiso 1 1 calc R U . A 1
C12_3 C -0.0790(5) 0.5978(9) 0.3133(4) 0.029(2) Uani 1 1 d . . . A 1
H12A_3 H -0.110083 0.642199 0.336568 0.044 Uiso 1 1 calc R U . A 1
H12B_3 H -0.097585 0.515347 0.306194 0.044 Uiso 1 1 calc R U . A 1
H12C_3 H -0.075995 0.641984 0.279126 0.044 Uiso 1 1 calc R U . A 1
C1_5 C 0.3929(5) 0.6178(9) 0.4208(3) 0.0137(15) Uani 1 1 d . U . A 1
N2_5 N 0.4112(4) 0.6619(8) 0.3751(3) 0.0183(17) Uani 1 1 d . . . A 1
C3_5 C 0.4717(5) 0.7558(9) 0.3808(3) 0.0172(19) Uani 1 1 d . . . A 1
C4_5 C 0.5066(5) 0.7142(9) 0.4341(4) 0.020(2) Uani 1 1 d . . . A 1
H4A_5 H 0.524942 0.785477 0.455031 0.024 Uiso 1 1 calc R U . A 1
H4B_5 H 0.545840 0.657772 0.427786 0.024 Uiso 1 1 calc R U . A 1
C5_5 C 0.4493(5) 0.6478(10) 0.4647(4) 0.019(2) Uani 1 1 d . . . A 1
C6_5 C 0.4404(5) 0.8834(10) 0.3834(4) 0.022(2) Uani 1 1 d . . . A 1
H6A_5 H 0.478064 0.943714 0.388986 0.033 Uiso 1 1 calc R U . A 1
H6B_5 H 0.409193 0.887718 0.413388 0.033 Uiso 1 1 calc R U . A 1
H6C_5 H 0.413778 0.901183 0.349544 0.033 Uiso 1 1 calc R U . A 1
C7_5 C 0.5217(5) 0.7512(10) 0.3353(4) 0.025(2) Uani 1 1 d . . . A 1
H7A_5 H 0.553146 0.822166 0.337872 0.037 Uiso 1 1 calc R U . A 1
H7B_5 H 0.494953 0.752792 0.300600 0.037 Uiso 1 1 calc R U . A 1
H7C_5 H 0.549396 0.675624 0.338139 0.037 Uiso 1 1 calc R U . A 1
C8_5 C 0.4784(6) 0.5270(9) 0.4863(4) 0.020(2) Uani 1 1 d . . . A 1
H8A_5 H 0.515162 0.542875 0.514325 0.031 Uiso 1 1 calc R U . A 1
H8B_5 H 0.497976 0.480596 0.456835 0.031 Uiso 1 1 calc R U . A 1
H8C_5 H 0.440712 0.479428 0.501509 0.031 Uiso 1 1 calc R U . A 1
C9_5 C 0.4234(5) 0.7258(11) 0.5113(4) 0.023(2) Uani 1 1 d . . . A 1
H9A_5 H 0.458825 0.725356 0.541341 0.034 Uiso 1 1 calc R U . A 1
H9B_5 H 0.379604 0.691395 0.523421 0.034 Uiso 1 1 calc R U . A 1
H9C_5 H 0.415437 0.810115 0.498954 0.034 Uiso 1 1 calc R U . A 1
C1_6 C 0.3786(5) 0.6291(9) 0.3215(3) 0.0185(19) Uani 1 1 d . . . A 1
C2_6 C 0.4106(5) 0.5328(9) 0.2926(3) 0.0178(19) Uani 1 1 d . . . A 1
C3_6 C 0.3806(5) 0.5033(10) 0.2417(4) 0.027(2) Uani 1 1 d . . . A 1
H3_6 H 0.401010 0.439667 0.221683 0.032 Uiso 1 1 calc R U . A 1
C4_6 C 0.3226(6) 0.5631(11) 0.2197(4) 0.028(2) Uani 1 1 d . . . A 1
H4_6 H 0.302787 0.539767 0.185340 0.034 Uiso 1 1 calc R U . A 1
C5_6 C 0.2937(5) 0.6569(11) 0.2480(4) 0.027(2) Uani 1 1 d . . . A 1
H5_6 H 0.254360 0.699156 0.232047 0.032 Uiso 1 1 calc R U . A 1
C6_6 C 0.3197(5) 0.6927(10) 0.2991(4) 0.021(2) Uani 1 1 d . . . A 1
C7_6 C 0.4752(5) 0.4598(9) 0.3115(4) 0.024(2) Uani 1 1 d . . . A 1
H7_6 H 0.491039 0.487662 0.348448 0.028 Uiso 1 1 calc R U . A 1
C8_6 C 0.4586(6) 0.3211(10) 0.3130(5) 0.036(3) Uani 1 1 d . . . A 1
H8A_6 H 0.494746 0.279012 0.335493 0.054 Uiso 1 1 calc R U . A 1
H8B_6 H 0.457667 0.287767 0.276366 0.054 Uiso 1 1 calc R U . A 1
H8C_6 H 0.412865 0.308649 0.328182 0.054 Uiso 1 1 calc R U . A 1
C9_6 C 0.5351(5) 0.4765(10) 0.2737(4) 0.029(2) Uani 1 1 d . . . A 1
H9A_6 H 0.577686 0.438622 0.289778 0.044 Uiso 1 1 calc R U . A 1
H9B_6 H 0.543300 0.564175 0.268122 0.044 Uiso 1 1 calc R U . A 1
H9C_6 H 0.522672 0.437461 0.238978 0.044 Uiso 1 1 calc R U . A 1
C10_6 C 0.2842(5) 0.7992(11) 0.3250(4) 0.024(2) Uani 1 1 d . . . A 1
H10_6 H 0.305876 0.811200 0.362115 0.029 Uiso 1 1 calc R U . A 1
C11_6 C 0.2930(6) 0.9176(12) 0.2928(5) 0.031(2) Uani 1 1 d . . . A 1
H11A_6 H 0.282591 0.988373 0.315298 0.046 Uiso 1 1 calc R U . A 1
H11B_6 H 0.260703 0.916774 0.260778 0.046 Uiso 1 1 calc R U . A 1
H11C_6 H 0.341222 0.923446 0.281580 0.046 Uiso 1 1 calc R U . A 1
C12_6 C 0.2050(5) 0.7751(12) 0.3293(4) 0.028(2) Uani 1 1 d . . . A 1
H12A_6 H 0.184043 0.843075 0.348548 0.043 Uiso 1 1 calc R U . A 1
H12B_6 H 0.198366 0.698544 0.349007 0.043 Uiso 1 1 calc R U . A 1
H12C_6 H 0.182545 0.768423 0.293062 0.043 Uiso 1 1 calc R U . A 1
O1_7 O 0.3821(4) -0.1028(8) 0.6207(3) 0.0396(18) Uani 1 1 d . . . B 1
C2_7 C 0.3286(5) -0.0175(11) 0.6041(5) 0.038(3) Uani 1 1 d . . . B 1
H2A_7 H 0.329117 -0.002983 0.564814 0.046 Uiso 1 1 calc R U . B 1
H2B_7 H 0.336378 0.061658 0.622934 0.046 Uiso 1 1 calc R U . B 1
C3_7 C 0.2591(6) -0.0718(12) 0.6181(5) 0.039(3) Uani 1 1 d . . . B 1
H3A_7 H 0.221585 -0.051112 0.590652 0.047 Uiso 1 1 calc R U . B 1
H3B_7 H 0.245237 -0.043650 0.653919 0.047 Uiso 1 1 calc R U . B 1
C4_7 C 0.2754(6) -0.2084(10) 0.6183(5) 0.036(3) Uani 1 1 d . . . B 1
H4A_7 H 0.243693 -0.254431 0.641150 0.043 Uiso 1 1 calc R U . B 1
H4B_7 H 0.272286 -0.242760 0.581366 0.043 Uiso 1 1 calc R U . B 1
C5_7 C 0.3491(6) -0.2097(10) 0.6417(4) 0.035(2) Uani 1 1 d . . . B 1
H5A_7 H 0.349860 -0.206467 0.681511 0.042 Uiso 1 1 calc R U . B 1
H5B_7 H 0.373611 -0.284936 0.630780 0.042 Uiso 1 1 calc R U . B 1
B1_10 B 0.6653(6) 1.0479(10) 0.5659(4) 0.0153(14) Uani 1 1 d . U . C 2
C2_10 C 0.7275(5) 1.1288(9) 0.5510(4) 0.0154(14) Uani 1 1 d . U . C 2
C3_10 C 0.7209(5) 1.2568(10) 0.5385(4) 0.019(2) Uani 1 1 d . . . C 2
H3_10 H 0.676173 1.293777 0.540965 0.023 Uiso 1 1 calc R U . C 2
C4_10 C 0.7743(5) 1.3282(10) 0.5234(4) 0.020(2) Uani 1 1 d . . . C 2
H4_10 H 0.766966 1.412694 0.515810 0.024 Uiso 1 1 calc R U . C 2
C5_10 C 0.8414(5) 1.2749(10) 0.5193(4) 0.018(2) Uani 1 1 d . . . C 2
H5_10 H 0.879288 1.323808 0.508449 0.021 Uiso 1 1 calc R U . C 2
C6_10 C 0.8518(5) 1.1544(11) 0.5306(4) 0.020(2) Uani 1 1 d . . . C 2
H6_10 H 0.897323 1.121142 0.527385 0.025 Uiso 1 1 calc R U . C 2
C7_10 C 0.7965(5) 1.0738(10) 0.5474(4) 0.0142(14) Uani 1 1 d . U . C 2
B8_10 B 0.8081(6) 0.9380(12) 0.5569(5) 0.0171(14) Uani 1 1 d . U . C 2
C9_10 C 0.7440(5) 0.8568(10) 0.5635(4) 0.0163(14) Uani 1 1 d . U . C 2
C10_10 C 0.7482(5) 0.7218(10) 0.5654(4) 0.019(2) Uani 1 1 d . . . C 2
H10_10 H 0.792589 0.683936 0.562483 0.023 Uiso 1 1 calc R U . C 2
C11_10 C 0.6915(5) 0.6494(10) 0.5712(4) 0.019(2) Uani 1 1 d . . . C 2
H11_10 H 0.696656 0.562799 0.572449 0.022 Uiso 1 1 calc R U . C 2
C12_10 C 0.6239(5) 0.7033(11) 0.5753(4) 0.022(2) Uani 1 1 d . . . C 2
H12_10 H 0.583996 0.652726 0.579050 0.026 Uiso 1 1 calc R U . C 2
C13_10 C 0.6169(5) 0.8260(10) 0.5740(4) 0.020(2) Uani 1 1 d . . . C 2
H13_10 H 0.571461 0.859478 0.577064 0.024 Uiso 1 1 calc R U . C 2
C14_10 C 0.6740(5) 0.9090(9) 0.5681(4) 0.0165(14) Uani 1 1 d . U . C 2
C1_20 C 0.5946(5) 1.1195(8) 0.5797(3) 0.0134(15) Uani 1 1 d . U . C 2
N2_20 N 0.5805(4) 1.1629(7) 0.6281(3) 0.0149(16) Uani 1 1 d . . . C 2
C3_20 C 0.5184(5) 1.2539(9) 0.6256(4) 0.0182(19) Uani 1 1 d . . . C 2
C4_20 C 0.4792(5) 1.2117(9) 0.5737(4) 0.020(2) Uani 1 1 d . . . C 2
H4A_20 H 0.457546 1.282585 0.554338 0.024 Uiso 1 1 calc R U . C 2
H4B_20 H 0.441918 1.152748 0.581875 0.024 Uiso 1 1 calc R U . C 2
C5_20 C 0.5340(5) 1.1498(9) 0.5389(4) 0.0175(19) Uani 1 1 d . . . C 2
C6_20 C 0.5044(6) 1.0308(10) 0.5143(5) 0.023(2) Uani 1 1 d . . . C 2
H6A_20 H 0.463744 1.049503 0.490051 0.035 Uiso 1 1 calc R U . C 2
H6B_20 H 0.490069 0.976475 0.543178 0.035 Uiso 1 1 calc R U . C 2
H6C_20 H 0.540344 0.990151 0.494060 0.035 Uiso 1 1 calc R U . C 2
C7_20 C 0.5555(5) 1.2334(10) 0.4932(4) 0.022(2) Uani 1 1 d . . . C 2
H7A_20 H 0.516153 1.242569 0.466611 0.033 Uiso 1 1 calc R U . C 2
H7B_20 H 0.595448 1.197261 0.475816 0.033 Uiso 1 1 calc R U . C 2
H7C_20 H 0.568729 1.314031 0.507857 0.033 Uiso 1 1 calc R U . C 2
C8_20 C 0.5469(6) 1.3842(10) 0.6202(4) 0.024(2) Uani 1 1 d . . . C 2
H8A_20 H 0.508187 1.440276 0.610599 0.035 Uiso 1 1 calc R U . C 2
H8B_20 H 0.580763 1.385993 0.591949 0.035 Uiso 1 1 calc R U . C 2
H8C_20 H 0.569921 1.409667 0.654516 0.035 Uiso 1 1 calc R U . C 2
C9_20 C 0.4747(5) 1.2480(10) 0.6739(4) 0.027(2) Uani 1 1 d . . . C 2
H9A_20 H 0.439440 1.313223 0.671600 0.041 Uiso 1 1 calc R U . C 2
H9B_20 H 0.504815 1.258881 0.706699 0.041 Uiso 1 1 calc R U . C 2
H9C_20 H 0.451367 1.168174 0.674974 0.041 Uiso 1 1 calc R U . C 2
C1_30 C 0.6187(5) 1.1336(9) 0.6792(3) 0.0172(19) Uani 1 1 d . . . C 2
C2_30 C 0.6765(5) 1.2017(10) 0.6985(4) 0.022(2) Uani 1 1 d . . . C 2
C3_30 C 0.7083(5) 1.1728(10) 0.7496(4) 0.024(2) Uani 1 1 d . . . C 2
H3_30 H 0.747959 1.218236 0.762773 0.029 Uiso 1 1 calc R U . C 2
C4_30 C 0.6825(5) 1.0792(11) 0.7810(4) 0.030(2) Uani 1 1 d . . . C 2
H4_30 H 0.704118 1.060293 0.815306 0.036 Uiso 1 1 calc R U . C 2
C5_30 C 0.6257(6) 1.0155(10) 0.7616(4) 0.027(2) Uani 1 1 d . . . C 2
H5_30 H 0.608026 0.951667 0.783081 0.032 Uiso 1 1 calc R U . C 2
C6_30 C 0.5917(5) 1.0394(9) 0.7112(4) 0.020(2) Uani 1 1 d . . . C 2
C7_30 C 0.7089(5) 1.3094(10) 0.6703(4) 0.021(2) Uani 1 1 d . . . C 2
H7_30 H 0.684087 1.318687 0.634074 0.026 Uiso 1 1 calc R U . C 2
C8_30 C 0.6995(6) 1.4292(12) 0.7017(4) 0.031(3) Uani 1 1 d . . . C 2
H8A_30 H 0.713021 1.498859 0.679591 0.046 Uiso 1 1 calc R U . C 2
H8B_30 H 0.729005 1.427260 0.735089 0.046 Uiso 1 1 calc R U . C 2
H8C_30 H 0.650308 1.437909 0.710315 0.046 Uiso 1 1 calc R U . C 2
C9_30 C 0.7864(5) 1.2888(13) 0.6617(5) 0.033(3) Uani 1 1 d . . . C 2
H9A_30 H 0.804117 1.356152 0.640170 0.049 Uiso 1 1 calc R U . C 2
H9B_30 H 0.792306 1.211090 0.642720 0.049 Uiso 1 1 calc R U . C 2
H9C_30 H 0.812428 1.285999 0.696704 0.049 Uiso 1 1 calc R U . C 2
C10_30 C 0.5279(5) 0.9611(9) 0.6959(4) 0.021(2) Uani 1 1 d . . . C 2
H10_30 H 0.507649 0.987417 0.659779 0.025 Uiso 1 1 calc R U . C 2
C11_30 C 0.5477(6) 0.8243(10) 0.6938(4) 0.030(2) Uani 1 1 d . . . C 2
H11A_30 H 0.507385 0.776903 0.679388 0.045 Uiso 1 1 calc R U . C 2
H11B_30 H 0.561331 0.795484 0.730171 0.045 Uiso 1 1 calc R U . C 2
H11C_30 H 0.586925 0.813582 0.670408 0.045 Uiso 1 1 calc R U . C 2
C12_30 C 0.4714(5) 0.9737(9) 0.7381(4) 0.027(2) Uani 1 1 d . . . C 2
H12A_30 H 0.429104 0.929322 0.725477 0.040 Uiso 1 1 calc R U . C 2
H12B_30 H 0.460135 1.060529 0.742871 0.040 Uiso 1 1 calc R U . C 2
H12C_30 H 0.489272 0.939238 0.772520 0.040 Uiso 1 1 calc R U . C 2
Mo1_40 Mo 0.71790(3) 0.96685(8) 0.47951(2) 0.01593(18) Uani 1 1 d . . . C 2
C2_40 C 0.6474(5) 1.0271(9) 0.4274(4) 0.020(2) Uani 1 1 d . . . C 2
C3_40 C 0.6950(5) 0.8133(10) 0.4448(4) 0.025(2) Uani 1 1 d . . . C 2
C4_40 C 0.7840(5) 0.9920(12) 0.4240(4) 0.025(2) Uani 1 1 d . . . C 2
O5_40 O 0.6055(4) 1.0553(8) 0.3935(3) 0.0321(18) Uani 1 1 d . . . C 2
O6_40 O 0.6800(4) 0.7217(6) 0.4239(3) 0.0316(16) Uani 1 1 d . . . C 2
O7_40 O 0.8227(4) 1.0010(8) 0.3896(3) 0.0327(18) Uani 1 1 d . . . C 2
Mo1_4 Mo 0.25750(3) 0.46330(8) 0.51116(2) 0.01551(17) Uani 1 1 d . . . A 1
C2_4 C 0.1970(5) 0.5207(11) 0.5658(4) 0.024(2) Uani 1 1 d . . . A 1
C3_4 C 0.2516(6) 0.3064(9) 0.5486(4) 0.030(2) Uani 1 1 d . . . A 1
C4_4 C 0.3346(5) 0.4868(10) 0.5632(4) 0.025(2) Uani 1 1 d . . . A 1
O5_4 O 0.1596(4) 0.5562(8) 0.5988(3) 0.036(2) Uani 1 1 d . . . A 1
O6_4 O 0.2483(5) 0.2153(7) 0.5713(3) 0.050(2) Uani 1 1 d . . . A 1
O7_4 O 0.3790(4) 0.4960(7) 0.5981(3) 0.0290(16) Uani 1 1 d . . . A 1
C1_50 C 0.8834(5) 0.8703(9) 0.5638(4) 0.0162(16) Uani 1 1 d . U . C 2
N2_50 N 0.9244(4) 0.8678(7) 0.6070(3) 0.0186(16) Uani 1 1 d . . . C 2
C3_50 C 0.9876(5) 0.7792(9) 0.6042(4) 0.0219(19) Uani 1 1 d . . . C 2
C4_50 C 0.9729(4) 0.7210(9) 0.5490(3) 0.0218(18) Uani 1 1 d . . . C 2
H4A_50 H 0.953694 0.637373 0.552866 0.026 Uiso 1 1 calc R U . C 2
H4B_50 H 1.016557 0.715476 0.529415 0.026 Uiso 1 1 calc R U . C 2
C5_50 C 0.9194(5) 0.8039(10) 0.5184(4) 0.022(2) Uani 1 1 d . . . C 2
C6_50 C 1.0581(5) 0.8420(9) 0.6089(4) 0.029(2) Uani 1 1 d . . . C 2
H6A_50 H 1.095239 0.781067 0.605326 0.043 Uiso 1 1 calc R U . C 2
H6B_50 H 1.064126 0.882247 0.644089 0.043 Uiso 1 1 calc R U . C 2
H6C_50 H 1.060717 0.903391 0.580277 0.043 Uiso 1 1 calc R U . C 2
C7_50 C 0.9850(5) 0.6849(10) 0.6489(4) 0.030(2) Uani 1 1 d . . . C 2
H7A_50 H 1.024293 0.627780 0.646614 0.045 Uiso 1 1 calc R U . C 2
H7B_50 H 0.940824 0.639474 0.645125 0.045 Uiso 1 1 calc R U . C 2
H7C_50 H 0.988259 0.726423 0.683939 0.045 Uiso 1 1 calc R U . C 2
C8_50 C 0.9548(5) 0.9059(11) 0.4862(4) 0.024(2) Uani 1 1 d . . . C 2
H8A_50 H 0.986755 0.868769 0.461272 0.036 Uiso 1 1 calc R U . C 2
H8B_50 H 0.981186 0.960454 0.511134 0.036 Uiso 1 1 calc R U . C 2
H8C_50 H 0.918872 0.953162 0.465678 0.036 Uiso 1 1 calc R U . C 2
C9_50 C 0.8729(5) 0.7277(10) 0.4783(4) 0.025(2) Uani 1 1 d . . . C 2
H9A_50 H 0.901044 0.698201 0.449166 0.037 Uiso 1 1 calc R U . C 2
H9B_50 H 0.834630 0.779012 0.463257 0.037 Uiso 1 1 calc R U . C 2
H9C_50 H 0.853446 0.657588 0.497136 0.037 Uiso 1 1 calc R U . C 2
C1_60 C 0.9154(4) 0.9333(9) 0.6586(4) 0.0199(19) Uani 1 1 d . . . C 2
C2_60 C 0.9561(5) 1.0378(9) 0.6717(3) 0.0189(18) Uani 1 1 d . . . C 2
C3_60 C 0.9509(5) 1.0860(9) 0.7239(4) 0.027(2) Uani 1 1 d . . . C 2
H3_60 H 0.979384 1.154056 0.734637 0.032 Uiso 1 1 calc R U . C 2
C4_60 C 0.9059(5) 1.0377(10) 0.7599(4) 0.024(2) Uani 1 1 d . . . C 2
H4_60 H 0.903520 1.073317 0.794634 0.029 Uiso 1 1 calc R U . C 2
C5_60 C 0.8651(5) 0.9403(9) 0.7462(3) 0.0200(18) Uani 1 1 d . . . C 2
H5_60 H 0.833283 0.910335 0.771212 0.024 Uiso 1 1 calc R U . C 2
C6_60 C 0.8687(5) 0.8817(9) 0.6956(4) 0.0193(18) Uani 1 1 d . . . C 2
C7_60 C 1.0015(5) 1.1121(9) 0.6346(4) 0.024(2) Uani 1 1 d . . . C 2
H7_60 H 1.000925 1.071520 0.598531 0.029 Uiso 1 1 calc R U . C 2
C8_60 C 0.9700(6) 1.2421(10) 0.6280(4) 0.027(2) Uani 1 1 d . . . C 2
H8A_60 H 0.997730 1.289977 0.603548 0.041 Uiso 1 1 calc R U . C 2
H8B_60 H 0.970521 1.282587 0.663264 0.041 Uiso 1 1 calc R U . C 2
H8C_60 H 0.921611 1.235991 0.613160 0.041 Uiso 1 1 calc R U . C 2
C9_60 C 1.0780(5) 1.1241(10) 0.6570(4) 0.028(2) Uani 1 1 d . . . C 2
H9A_60 H 1.106297 1.161113 0.629546 0.041 Uiso 1 1 calc R U . C 2
H9B_60 H 1.096490 1.042624 0.666357 0.041 Uiso 1 1 calc R U . C 2
H9C_60 H 1.079705 1.175993 0.689184 0.041 Uiso 1 1 calc R U . C 2
C10_60 C 0.8214(5) 0.7744(9) 0.6852(4) 0.0205(19) Uani 1 1 d . . . C 2
H10_60 H 0.826307 0.746026 0.647349 0.025 Uiso 1 1 calc R U . C 2
C11_60 C 0.8398(6) 0.6655(10) 0.7242(4) 0.029(2) Uani 1 1 d . . . C 2
H11A_60 H 0.815333 0.591469 0.711115 0.043 Uiso 1 1 calc R U . C 2
H11B_60 H 0.825135 0.685496 0.760367 0.043 Uiso 1 1 calc R U . C 2
H11C_60 H 0.890417 0.651087 0.725596 0.043 Uiso 1 1 calc R U . C 2
C12_60 C 0.7449(5) 0.8103(11) 0.6920(4) 0.029(2) Uani 1 1 d . . . C 2
H12A_60 H 0.714157 0.744265 0.678227 0.044 Uiso 1 1 calc R U . C 2
H12B_60 H 0.734212 0.885742 0.671836 0.044 Uiso 1 1 calc R U . C 2
H12C_60 H 0.737462 0.823688 0.730269 0.044 Uiso 1 1 calc R U . C 2
O1_70 O 0.8099(4) 0.3995(8) 0.3789(4) 0.049(2) Uani 1 1 d . . . D 2
C2_70 C 0.7621(6) 0.4984(11) 0.3853(5) 0.044(3) Uani 1 1 d . . . D 2
H2A_70 H 0.766773 0.559223 0.356159 0.053 Uiso 1 1 calc R U . D 2
H2B_70 H 0.772613 0.539779 0.420266 0.053 Uiso 1 1 calc R U . D 2
C3_70 C 0.6884(6) 0.4479(12) 0.3833(6) 0.045(3) Uani 1 1 d . . . D 2
H3A_70 H 0.655380 0.502393 0.362708 0.054 Uiso 1 1 calc R U . D 2
H3B_70 H 0.671649 0.435510 0.419978 0.054 Uiso 1 1 calc R U . D 2
C4_70 C 0.6977(7) 0.3255(11) 0.3543(6) 0.047(3) Uani 1 1 d . . . D 2
H4A_70 H 0.662048 0.264903 0.364176 0.056 Uiso 1 1 calc R U . D 2
H4B_70 H 0.695301 0.336205 0.314645 0.056 Uiso 1 1 calc R U . D 2
C5_70 C 0.7694(7) 0.2883(11) 0.3748(5) 0.047(3) Uani 1 1 d . . . D 2
H5A_70 H 0.767578 0.248542 0.410534 0.056 Uiso 1 1 calc R U . D 2
H5B_70 H 0.790232 0.230177 0.349621 0.056 Uiso 1 1 calc R U . D 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 C14_1 1.527(17) . ?
B1_1 C2_1 1.571(15) . ?
B1_1 C1_2 1.614(15) . ?
B1_1 Mo1_4 2.517(12) . ?
C2_1 C3_1 1.436(15) . ?
C2_1 C7_1 1.462(13) . ?
C2_1 Mo1_4 2.438(10) . ?
C3_1 C4_1 1.362(15) . ?
C4_1 C5_1 1.408(15) . ?
C5_1 C6_1 1.369(16) . ?
C6_1 C7_1 1.437(13) . ?
C7_1 B8_1 1.522(16) . ?
C7_1 Mo1_4 2.466(9) . ?
B8_1 C9_1 1.532(14) . ?
B8_1 C1_5 1.625(14) . ?
B8_1 Mo1_4 2.561(11) . ?
C9_1 C14_1 1.445(13) . ?
C9_1 C10_1 1.452(15) . ?
C9_1 Mo1_4 2.475(10) . ?
C10_1 C11_1 1.368(14) . ?
C11_1 C12_1 1.416(15) . ?
C12_1 C13_1 1.354(16) . ?
C13_1 C14_1 1.437(14) . ?
C14_1 Mo1_4 2.436(10) . ?
C1_2 N2_2 1.322(12) . ?
C1_2 C5_2 1.532(13) . ?
N2_2 C1_3 1.467(11) . ?
N2_2 C3_2 1.556(11) . ?
C3_2 C6_2 1.489(12) . ?
C3_2 C4_2 1.532(12) . ?
C3_2 C7_2 1.536(13) . ?
C4_2 C5_2 1.541(13) . ?
C5_2 C9_2 1.521(14) . ?
C5_2 C8_2 1.534(15) . ?
C1_3 C2_3 1.415(12) . ?
C1_3 C6_3 1.413(13) . ?
C2_3 C3_3 1.395(13) . ?
C2_3 C7_3 1.499(13) . ?
C3_3 C4_3 1.387(14) . ?
C4_3 C5_3 1.377(13) . ?
C5_3 C6_3 1.399(12) . ?
C6_3 C10_3 1.524(12) . ?
C7_3 C9_3 1.547(12) . ?
C7_3 C8_3 1.550(14) . ?
C10_3 C11_3 1.525(14) . ?
C10_3 C12_3 1.557(13) . ?
C1_5 N2_5 1.299(12) . ?
C1_5 C5_5 1.530(13) . ?
N2_5 C1_6 1.484(11) . ?
N2_5 C3_5 1.546(12) . ?
C3_5 C6_5 1.518(14) . ?
C3_5 C4_5 1.520(12) . ?
C3_5 C7_5 1.521(12) . ?
C4_5 C5_5 1.547(13) . ?
C5_5 C8_5 1.517(14) . ?
C5_5 C9_5 1.540(13) . ?
C1_6 C6_6 1.412(13) . ?
C1_6 C2_6 1.427(13) . ?
C2_6 C3_6 1.398(13) . ?
C2_6 C7_6 1.522(13) . ?
C3_6 C4_6 1.376(15) . ?
C4_6 C5_6 1.375(16) . ?
C5_6 C6_6 1.397(13) . ?
C6_6 C10_6 1.507(15) . ?
C7_6 C9_6 1.531(12) . ?
C7_6 C8_6 1.547(15) . ?
C10_6 C11_6 1.535(16) . ?
C10_6 C12_6 1.545(14) . ?
O1_7 C2_7 1.428(13) . ?
O1_7 C5_7 1.436(13) . ?
C2_7 C3_7 1.513(14) . ?
C3_7 C4_7 1.523(17) . ?
C4_7 C5_7 1.497(15) . ?
B1_10 C14_10 1.524(15) . ?
B1_10 C2_10 1.543(14) . ?
B1_10 C1_20 1.614(14) . ?
B1_10 Mo1_40 2.575(11) . ?
C2_10 C3_10 1.435(15) . ?
C2_10 C7_10 1.457(13) . ?
C2_10 Mo1_40 2.505(9) . ?
C3_10 C4_10 1.353(15) . ?
C4_10 C5_10 1.418(14) . ?
C5_10 C6_10 1.357(16) . ?
C6_10 C7_10 1.454(14) . ?
C7_10 B8_10 1.514(16) . ?
C7_10 Mo1_40 2.490(9) . ?
B8_10 C9_10 1.528(15) . ?
B8_10 C1_50 1.621(15) . ?
B8_10 Mo1_40 2.534(12) . ?
C9_10 C14_10 1.465(13) . ?
C9_10 C10_10 1.476(15) . ?
C9_10 Mo1_40 2.438(10) . ?
C10_10 C11_10 1.356(15) . ?
C11_10 C12_10 1.430(14) . ?
C12_10 C13_10 1.345(16) . ?
C13_10 C14_10 1.433(15) . ?
C14_10 Mo1_40 2.479(10) . ?
C1_20 N2_20 1.334(11) . ?
C1_20 C5_20 1.537(13) . ?
N2_20 C1_30 1.465(10) . ?
N2_20 C3_20 1.547(12) . ?
C3_20 C9_20 1.500(13) . ?
C3_20 C4_20 1.527(13) . ?
C3_20 C8_20 1.531(14) . ?
C4_20 C5_20 1.548(13) . ?
C5_20 C6_20 1.530(14) . ?
C5_20 C7_20 1.530(14) . ?
C1_30 C2_30 1.396(13) . ?
C1_30 C6_30 1.414(13) . ?
C2_30 C3_30 1.415(13) . ?
C2_30 C7_30 1.518(15) . ?
C3_30 C4_30 1.392(15) . ?
C4_30 C5_30 1.357(15) . ?
C5_30 C6_30 1.403(13) . ?
C6_30 C10_30 1.523(13) . ?
C7_30 C9_30 1.525(14) . ?
C7_30 C8_30 1.537(16) . ?
C10_30 C11_30 1.542(15) . ?
C10_30 C12_30 1.550(12) . ?
Mo1_40 C3_40 1.924(10) . ?
Mo1_40 C2_40 1.935(10) . ?
Mo1_40 C4_40 1.939(10) . ?
C2_40 O5_40 1.173(12) . ?
C3_40 O6_40 1.155(12) . ?
C4_40 O7_40 1.165(12) . ?
Mo1_4 C4_4 1.927(11) . ?
Mo1_4 C2_4 1.935(11) . ?
Mo1_4 C3_4 1.954(10) . ?
C2_4 O5_4 1.180(13) . ?
C3_4 O6_4 1.147(12) . ?
C4_4 O7_4 1.185(13) . ?
C1_50 N2_50 1.295(12) . ?
C1_50 C5_50 1.534(13) . ?
N2_50 C1_60 1.486(11) . ?
N2_50 C3_50 1.552(11) . ?
C3_50 C6_50 1.512(13) . ?
C3_50 C7_50 1.517(13) . ?
C3_50 C4_50 1.524(12) . ?
C4_50 C5_50 1.537(13) . ?
C5_50 C9_50 1.543(13) . ?
C5_50 C8_50 1.548(15) . ?
C1_60 C2_60 1.409(13) . ?
C1_60 C6_60 1.431(13) . ?
C2_60 C3_60 1.407(12) . ?
C2_60 C7_60 1.532(13) . ?
C3_60 C4_60 1.379(14) . ?
C4_60 C5_60 1.351(14) . ?
C5_60 C6_60 1.416(12) . ?
C6_60 C10_60 1.494(13) . ?
C7_60 C9_60 1.542(12) . ?
C7_60 C8_60 1.546(14) . ?
C10_60 C12_60 1.533(12) . ?
C10_60 C11_60 1.561(13) . ?
O1_70 C2_70 1.429(13) . ?
O1_70 C5_70 1.440(15) . ?
C2_70 C3_70 1.512(15) . ?
C3_70 C4_70 1.533(16) . ?
C4_70 C5_70 1.494(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14_1 B1_1 C2_1 116.7(9) . . ?
C14_1 B1_1 C1_2 127.6(9) . . ?
C2_1 B1_1 C1_2 115.6(10) . . ?
C14_1 B1_1 Mo1_4 69.2(6) . . ?
C2_1 B1_1 Mo1_4 68.8(5) . . ?
C1_2 B1_1 Mo1_4 135.1(7) . . ?
C3_1 C2_1 C7_1 117.2(9) . . ?
C3_1 C2_1 B1_1 121.7(9) . . ?
C7_1 C2_1 B1_1 121.0(9) . . ?
C3_1 C2_1 Mo1_4 121.0(7) . . ?
C7_1 C2_1 Mo1_4 73.7(5) . . ?
B1_1 C2_1 Mo1_4 74.3(6) . . ?
C4_1 C3_1 C2_1 123.2(9) . . ?
C3_1 C4_1 C5_1 119.5(10) . . ?
C6_1 C5_1 C4_1 120.4(10) . . ?
C5_1 C6_1 C7_1 122.5(10) . . ?
C6_1 C7_1 C2_1 117.1(9) . . ?
C6_1 C7_1 B8_1 122.8(8) . . ?
C2_1 C7_1 B8_1 120.1(9) . . ?
C6_1 C7_1 Mo1_4 122.6(7) . . ?
C2_1 C7_1 Mo1_4 71.6(5) . . ?
B8_1 C7_1 Mo1_4 75.8(5) . . ?
C7_1 B8_1 C9_1 118.5(9) . . ?
C7_1 B8_1 C1_5 124.1(8) . . ?
C9_1 B8_1 C1_5 117.3(9) . . ?
C7_1 B8_1 Mo1_4 69.0(5) . . ?
C9_1 B8_1 Mo1_4 69.2(5) . . ?
C1_5 B8_1 Mo1_4 136.2(6) . . ?
C14_1 C9_1 C10_1 117.4(9) . . ?
C14_1 C9_1 B8_1 121.4(9) . . ?
C10_1 C9_1 B8_1 121.0(9) . . ?
C14_1 C9_1 Mo1_4 71.4(6) . . ?
C10_1 C9_1 Mo1_4 121.3(6) . . ?
B8_1 C9_1 Mo1_4 75.4(6) . . ?
C11_1 C10_1 C9_1 122.5(10) . . ?
C10_1 C11_1 C12_1 119.6(10) . . ?
C13_1 C12_1 C11_1 119.9(10) . . ?
C12_1 C13_1 C14_1 123.6(9) . . ?
C13_1 C14_1 C9_1 117.0(10) . . ?
C13_1 C14_1 B1_1 121.8(9) . . ?
C9_1 C14_1 B1_1 121.2(9) . . ?
C13_1 C14_1 Mo1_4 122.6(7) . . ?
C9_1 C14_1 Mo1_4 74.4(5) . . ?
B1_1 C14_1 Mo1_4 75.0(6) . . ?
N2_2 C1_2 C5_2 109.3(8) . . ?
N2_2 C1_2 B1_1 123.7(8) . . ?
C5_2 C1_2 B1_1 126.7(8) . . ?
C1_2 N2_2 C1_3 126.8(8) . . ?
C1_2 N2_2 C3_2 113.0(7) . . ?
C1_3 N2_2 C3_2 120.0(7) . . ?
C6_2 C3_2 C4_2 114.1(8) . . ?
C6_2 C3_2 C7_2 109.5(7) . . ?
C4_2 C3_2 C7_2 111.8(8) . . ?
C6_2 C3_2 N2_2 112.2(7) . . ?
C4_2 C3_2 N2_2 98.9(6) . . ?
C7_2 C3_2 N2_2 109.8(7) . . ?
C3_2 C4_2 C5_2 106.1(7) . . ?
C9_2 C5_2 C8_2 106.8(8) . . ?
C9_2 C5_2 C1_2 114.8(8) . . ?
C8_2 C5_2 C1_2 107.6(9) . . ?
C9_2 C5_2 C4_2 114.1(9) . . ?
C8_2 C5_2 C4_2 110.0(8) . . ?
C1_2 C5_2 C4_2 103.4(8) . . ?
C2_3 C1_3 C6_3 120.9(8) . . ?
C2_3 C1_3 N2_2 121.0(8) . . ?
C6_3 C1_3 N2_2 118.0(8) . . ?
C3_3 C2_3 C1_3 118.3(9) . . ?
C3_3 C2_3 C7_3 116.4(9) . . ?
C1_3 C2_3 C7_3 125.3(8) . . ?
C4_3 C3_3 C2_3 121.9(9) . . ?
C5_3 C4_3 C3_3 118.4(8) . . ?
C4_3 C5_3 C6_3 123.2(9) . . ?
C5_3 C6_3 C1_3 117.2(9) . . ?
C5_3 C6_3 C10_3 116.3(8) . . ?
C1_3 C6_3 C10_3 126.5(8) . . ?
C2_3 C7_3 C9_3 111.8(8) . . ?
C2_3 C7_3 C8_3 110.3(8) . . ?
C9_3 C7_3 C8_3 109.1(8) . . ?
C6_3 C10_3 C11_3 110.2(8) . . ?
C6_3 C10_3 C12_3 112.3(8) . . ?
C11_3 C10_3 C12_3 107.4(8) . . ?
N2_5 C1_5 C5_5 109.4(8) . . ?
N2_5 C1_5 B8_1 125.1(8) . . ?
C5_5 C1_5 B8_1 125.5(8) . . ?
C1_5 N2_5 C1_6 125.2(8) . . ?
C1_5 N2_5 C3_5 113.5(7) . . ?
C1_6 N2_5 C3_5 121.3(7) . . ?
C6_5 C3_5 C4_5 113.2(8) . . ?
C6_5 C3_5 C7_5 109.1(8) . . ?
C4_5 C3_5 C7_5 111.9(8) . . ?
C6_5 C3_5 N2_5 108.5(7) . . ?
C4_5 C3_5 N2_5 100.1(7) . . ?
C7_5 C3_5 N2_5 114.0(8) . . ?
C3_5 C4_5 C5_5 106.2(7) . . ?
C8_5 C5_5 C1_5 107.3(8) . . ?
C8_5 C5_5 C9_5 109.9(8) . . ?
C1_5 C5_5 C9_5 114.4(8) . . ?
C8_5 C5_5 C4_5 108.9(8) . . ?
C1_5 C5_5 C4_5 103.9(7) . . ?
C9_5 C5_5 C4_5 112.1(8) . . ?
C6_6 C1_6 C2_6 121.3(8) . . ?
C6_6 C1_6 N2_5 121.5(9) . . ?
C2_6 C1_6 N2_5 117.2(8) . . ?
C3_6 C2_6 C1_6 117.2(9) . . ?
C3_6 C2_6 C7_6 116.5(8) . . ?
C1_6 C2_6 C7_6 126.3(8) . . ?
C4_6 C3_6 C2_6 122.3(10) . . ?
C5_6 C4_6 C3_6 119.2(9) . . ?
C4_6 C5_6 C6_6 122.6(10) . . ?
C5_6 C6_6 C1_6 117.3(9) . . ?
C5_6 C6_6 C10_6 117.1(9) . . ?
C1_6 C6_6 C10_6 125.5(9) . . ?
C2_6 C7_6 C9_6 111.8(8) . . ?
C2_6 C7_6 C8_6 110.8(9) . . ?
C9_6 C7_6 C8_6 107.0(8) . . ?
C6_6 C10_6 C11_6 111.2(9) . . ?
C6_6 C10_6 C12_6 111.4(9) . . ?
C11_6 C10_6 C12_6 108.3(9) . . ?
C2_7 O1_7 C5_7 108.2(8) . . ?
O1_7 C2_7 C3_7 107.7(9) . . ?
C2_7 C3_7 C4_7 101.6(9) . . ?
C5_7 C4_7 C3_7 101.5(9) . . ?
O1_7 C5_7 C4_7 105.9(8) . . ?
C14_10 B1_10 C2_10 119.5(9) . . ?
C14_10 B1_10 C1_20 124.4(9) . . ?
C2_10 B1_10 C1_20 116.1(8) . . ?
C14_10 B1_10 Mo1_40 69.0(5) . . ?
C2_10 B1_10 Mo1_40 69.9(5) . . ?
C1_20 B1_10 Mo1_40 135.4(6) . . ?
C3_10 C2_10 C7_10 117.2(9) . . ?
C3_10 C2_10 B1_10 123.3(9) . . ?
C7_10 C2_10 B1_10 119.5(9) . . ?
C3_10 C2_10 Mo1_40 122.1(6) . . ?
C7_10 C2_10 Mo1_40 72.5(5) . . ?
B1_10 C2_10 Mo1_40 74.8(5) . . ?
C4_10 C3_10 C2_10 124.1(10) . . ?
C3_10 C4_10 C5_10 119.0(10) . . ?
C6_10 C5_10 C4_10 120.4(10) . . ?
C5_10 C6_10 C7_10 123.0(9) . . ?
C2_10 C7_10 C6_10 116.4(9) . . ?
C2_10 C7_10 B8_10 121.3(9) . . ?
C6_10 C7_10 B8_10 122.2(9) . . ?
C2_10 C7_10 Mo1_40 73.6(5) . . ?
C6_10 C7_10 Mo1_40 120.7(6) . . ?
B8_10 C7_10 Mo1_40 74.0(6) . . ?
C7_10 B8_10 C9_10 118.2(9) . . ?
C7_10 B8_10 C1_50 125.7(9) . . ?
C9_10 B8_10 C1_50 116.0(9) . . ?
C7_10 B8_10 Mo1_40 70.9(6) . . ?
C9_10 B8_10 Mo1_40 68.7(5) . . ?
C1_50 B8_10 Mo1_40 134.7(7) . . ?
C14_10 C9_10 C10_10 115.7(9) . . ?
C14_10 C9_10 B8_10 121.6(9) . . ?
C10_10 C9_10 B8_10 122.7(9) . . ?
C14_10 C9_10 Mo1_40 74.2(5) . . ?
C10_10 C9_10 Mo1_40 121.8(7) . . ?
B8_10 C9_10 Mo1_40 75.6(6) . . ?
C11_10 C10_10 C9_10 122.8(9) . . ?
C10_10 C11_10 C12_10 120.0(10) . . ?
C13_10 C12_10 C11_10 119.8(10) . . ?
C12_10 C13_10 C14_10 123.8(10) . . ?
C13_10 C14_10 C9_10 117.8(9) . . ?
C13_10 C14_10 B1_10 123.3(9) . . ?
C9_10 C14_10 B1_10 118.9(9) . . ?
C13_10 C14_10 Mo1_40 123.2(7) . . ?
C9_10 C14_10 Mo1_40 71.1(5) . . ?
B1_10 C14_10 Mo1_40 75.9(6) . . ?
N2_20 C1_20 C5_20 109.8(8) . . ?
N2_20 C1_20 B1_10 125.2(8) . . ?
C5_20 C1_20 B1_10 125.1(7) . . ?
C1_20 N2_20 C1_30 126.0(8) . . ?
C1_20 N2_20 C3_20 112.4(7) . . ?
C1_30 N2_20 C3_20 121.6(7) . . ?
C9_20 C3_20 C4_20 113.2(8) . . ?
C9_20 C3_20 C8_20 109.0(8) . . ?
C4_20 C3_20 C8_20 111.5(8) . . ?
C9_20 C3_20 N2_20 113.5(8) . . ?
C4_20 C3_20 N2_20 100.6(7) . . ?
C8_20 C3_20 N2_20 108.8(7) . . ?
C3_20 C4_20 C5_20 106.7(7) . . ?
C6_20 C5_20 C7_20 108.6(8) . . ?
C6_20 C5_20 C1_20 109.4(8) . . ?
C7_20 C5_20 C1_20 113.3(8) . . ?
C6_20 C5_20 C4_20 110.2(8) . . ?
C7_20 C5_20 C4_20 111.8(8) . . ?
C1_20 C5_20 C4_20 103.5(7) . . ?
C2_30 C1_30 C6_30 119.9(8) . . ?
C2_30 C1_30 N2_20 122.1(8) . . ?
C6_30 C1_30 N2_20 117.8(8) . . ?
C1_30 C2_30 C3_30 119.0(9) . . ?
C1_30 C2_30 C7_30 126.1(9) . . ?
C3_30 C2_30 C7_30 114.9(9) . . ?
C4_30 C3_30 C2_30 121.2(9) . . ?
C5_30 C4_30 C3_30 118.5(9) . . ?
C4_30 C5_30 C6_30 123.1(10) . . ?
C5_30 C6_30 C1_30 118.2(9) . . ?
C5_30 C6_30 C10_30 116.5(9) . . ?
C1_30 C6_30 C10_30 125.3(8) . . ?
C2_30 C7_30 C9_30 111.9(10) . . ?
C2_30 C7_30 C8_30 111.3(9) . . ?
C9_30 C7_30 C8_30 109.7(9) . . ?
C6_30 C10_30 C11_30 110.9(8) . . ?
C6_30 C10_30 C12_30 111.1(8) . . ?
C11_30 C10_30 C12_30 106.9(8) . . ?
C3_40 Mo1_40 C2_40 82.0(4) . . ?
C3_40 Mo1_40 C4_40 86.9(5) . . ?
C2_40 Mo1_40 C4_40 86.2(4) . . ?
C3_40 Mo1_40 C9_10 89.2(4) . . ?
C2_40 Mo1_40 C9_10 147.7(4) . . ?
C4_40 Mo1_40 C9_10 124.6(4) . . ?
C3_40 Mo1_40 C14_10 95.6(4) . . ?
C2_40 Mo1_40 C14_10 115.1(4) . . ?
C4_40 Mo1_40 C14_10 158.7(4) . . ?
C9_10 Mo1_40 C14_10 34.7(3) . . ?
C3_40 Mo1_40 C7_10 145.8(4) . . ?
C2_40 Mo1_40 C7_10 132.0(4) . . ?
C4_40 Mo1_40 C7_10 91.3(4) . . ?
C9_10 Mo1_40 C7_10 64.0(3) . . ?
C14_10 Mo1_40 C7_10 74.8(3) . . ?
C3_40 Mo1_40 C2_10 159.8(4) . . ?
C2_40 Mo1_40 C2_10 104.9(4) . . ?
C4_40 Mo1_40 C2_10 112.2(4) . . ?
C9_10 Mo1_40 C2_10 74.7(3) . . ?
C14_10 Mo1_40 C2_10 64.2(3) . . ?
C7_10 Mo1_40 C2_10 33.9(3) . . ?
C3_40 Mo1_40 B8_10 111.2(4) . . ?
C2_40 Mo1_40 B8_10 166.5(4) . . ?
C4_40 Mo1_40 B8_10 96.6(4) . . ?
C9_10 Mo1_40 B8_10 35.7(3) . . ?
C14_10 Mo1_40 B8_10 62.8(3) . . ?
C7_10 Mo1_40 B8_10 35.1(4) . . ?
C2_10 Mo1_40 B8_10 61.8(3) . . ?
C3_40 Mo1_40 B1_10 125.6(4) . . ?
C2_40 Mo1_40 B1_10 98.8(4) . . ?
C4_40 Mo1_40 B1_10 147.4(5) . . ?
C9_10 Mo1_40 B1_10 61.7(3) . . ?
C14_10 Mo1_40 B1_10 35.0(3) . . ?
C7_10 Mo1_40 B1_10 61.5(3) . . ?
C2_10 Mo1_40 B1_10 35.3(3) . . ?
B8_10 Mo1_40 B1_10 72.0(3) . . ?
O5_40 C2_40 Mo1_40 174.7(8) . . ?
O6_40 C3_40 Mo1_40 178.7(8) . . ?
O7_40 C4_40 Mo1_40 176.4(11) . . ?
C4_4 Mo1_4 C2_4 87.2(4) . . ?
C4_4 Mo1_4 C3_4 81.9(4) . . ?
C2_4 Mo1_4 C3_4 84.1(5) . . ?
C4_4 Mo1_4 C14_1 140.5(4) . . ?
C2_4 Mo1_4 C14_1 89.3(4) . . ?
C3_4 Mo1_4 C14_1 136.8(4) . . ?
C4_4 Mo1_4 C2_1 136.3(4) . . ?
C2_4 Mo1_4 C2_1 134.6(4) . . ?
C3_4 Mo1_4 C2_1 89.7(4) . . ?
C14_1 Mo1_4 C2_1 65.5(3) . . ?
C4_4 Mo1_4 C7_1 106.5(4) . . ?
C2_4 Mo1_4 C7_1 164.8(4) . . ?
C3_4 Mo1_4 C7_1 104.0(4) . . ?
C14_1 Mo1_4 C7_1 76.0(3) . . ?
C2_1 Mo1_4 C7_1 34.7(3) . . ?
C4_4 Mo1_4 C9_1 110.1(4) . . ?
C2_4 Mo1_4 C9_1 105.4(4) . . ?
C3_4 Mo1_4 C9_1 164.7(4) . . ?
C14_1 Mo1_4 C9_1 34.2(3) . . ?
C2_1 Mo1_4 C9_1 75.1(3) . . ?
C7_1 Mo1_4 C9_1 64.2(3) . . ?
C4_4 Mo1_4 B1_1 169.5(4) . . ?
C2_4 Mo1_4 B1_1 101.8(4) . . ?
C3_4 Mo1_4 B1_1 104.3(4) . . ?
C14_1 Mo1_4 B1_1 35.9(4) . . ?
C2_1 Mo1_4 B1_1 36.9(4) . . ?
C7_1 Mo1_4 B1_1 64.0(3) . . ?
C9_1 Mo1_4 B1_1 62.5(4) . . ?
C4_4 Mo1_4 B8_1 96.3(4) . . ?
C2_4 Mo1_4 B8_1 138.9(4) . . ?
C3_4 Mo1_4 B8_1 137.0(4) . . ?
C14_1 Mo1_4 B8_1 62.6(3) . . ?
C2_1 Mo1_4 B8_1 62.2(3) . . ?
C7_1 Mo1_4 B8_1 35.2(4) . . ?
C9_1 Mo1_4 B8_1 35.4(3) . . ?
B1_1 Mo1_4 B8_1 73.4(3) . . ?
O5_4 C2_4 Mo1_4 179.3(10) . . ?
O6_4 C3_4 Mo1_4 178.9(9) . . ?
O7_4 C4_4 Mo1_4 174.6(8) . . ?
N2_50 C1_50 C5_50 108.9(8) . . ?
N2_50 C1_50 B8_10 126.4(8) . . ?
C5_50 C1_50 B8_10 124.7(8) . . ?
C1_50 N2_50 C1_60 127.8(8) . . ?
C1_50 N2_50 C3_50 114.6(8) . . ?
C1_60 N2_50 C3_50 117.6(7) . . ?
C6_50 C3_50 C7_50 108.3(8) . . ?
C6_50 C3_50 C4_50 112.2(8) . . ?
C7_50 C3_50 C4_50 111.4(8) . . ?
C6_50 C3_50 N2_50 114.1(8) . . ?
C7_50 C3_50 N2_50 109.6(7) . . ?
C4_50 C3_50 N2_50 101.1(7) . . ?
C3_50 C4_50 C5_50 106.6(7) . . ?
C1_50 C5_50 C4_50 103.1(8) . . ?
C1_50 C5_50 C9_50 117.5(8) . . ?
C4_50 C5_50 C9_50 110.4(9) . . ?
C1_50 C5_50 C8_50 105.4(9) . . ?
C4_50 C5_50 C8_50 112.4(8) . . ?
C9_50 C5_50 C8_50 107.8(8) . . ?
C2_60 C1_60 C6_60 121.7(8) . . ?
C2_60 C1_60 N2_50 120.1(8) . . ?
C6_60 C1_60 N2_50 118.1(8) . . ?
C3_60 C2_60 C1_60 116.9(9) . . ?
C3_60 C2_60 C7_60 115.2(8) . . ?
C1_60 C2_60 C7_60 127.8(8) . . ?
C4_60 C3_60 C2_60 122.1(9) . . ?
C5_60 C4_60 C3_60 120.7(9) . . ?
C4_60 C5_60 C6_60 121.6(9) . . ?
C5_60 C6_60 C1_60 117.1(9) . . ?
C5_60 C6_60 C10_60 116.7(8) . . ?
C1_60 C6_60 C10_60 126.2(8) . . ?
C2_60 C7_60 C9_60 112.6(8) . . ?
C2_60 C7_60 C8_60 108.6(8) . . ?
C9_60 C7_60 C8_60 108.6(8) . . ?
C6_60 C10_60 C12_60 110.7(8) . . ?
C6_60 C10_60 C11_60 112.0(7) . . ?
C12_60 C10_60 C11_60 108.1(8) . . ?
C2_70 O1_70 C5_70 107.4(8) . . ?
O1_70 C2_70 C3_70 108.8(10) . . ?
C2_70 C3_70 C4_70 101.6(10) . . ?
C5_70 C4_70 C3_70 101.7(10) . . ?
O1_70 C5_70 C4_70 106.0(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14_1 B1_1 C2_1 C3_1 168.6(9) . . . . ?
C1_2 B1_1 C2_1 C3_1 -14.0(14) . . . . ?
Mo1_4 B1_1 C2_1 C3_1 117.1(9) . . . . ?
C14_1 B1_1 C2_1 C7_1 -7.9(14) . . . . ?
C1_2 B1_1 C2_1 C7_1 169.5(8) . . . . ?
Mo1_4 B1_1 C2_1 C7_1 -59.4(8) . . . . ?
C14_1 B1_1 C2_1 Mo1_4 51.5(8) . . . . ?
C1_2 B1_1 C2_1 Mo1_4 -131.1(8) . . . . ?
C7_1 C2_1 C3_1 C4_1 -1.1(15) . . . . ?
B1_1 C2_1 C3_1 C4_1 -177.7(9) . . . . ?
Mo1_4 C2_1 C3_1 C4_1 -87.7(11) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.2(15) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.6(16) . . . . ?
C4_1 C5_1 C6_1 C7_1 -1.8(16) . . . . ?
C5_1 C6_1 C7_1 C2_1 0.5(15) . . . . ?
C5_1 C6_1 C7_1 B8_1 178.9(10) . . . . ?
C5_1 C6_1 C7_1 Mo1_4 85.1(12) . . . . ?
C3_1 C2_1 C7_1 C6_1 0.9(13) . . . . ?
B1_1 C2_1 C7_1 C6_1 177.5(9) . . . . ?
Mo1_4 C2_1 C7_1 C6_1 117.9(8) . . . . ?
C3_1 C2_1 C7_1 B8_1 -177.5(9) . . . . ?
B1_1 C2_1 C7_1 B8_1 -0.9(14) . . . . ?
Mo1_4 C2_1 C7_1 B8_1 -60.6(8) . . . . ?
C3_1 C2_1 C7_1 Mo1_4 -116.9(9) . . . . ?
B1_1 C2_1 C7_1 Mo1_4 59.7(8) . . . . ?
C6_1 C7_1 B8_1 C9_1 -170.0(9) . . . . ?
C2_1 C7_1 B8_1 C9_1 8.3(13) . . . . ?
Mo1_4 C7_1 B8_1 C9_1 -50.1(8) . . . . ?
C6_1 C7_1 B8_1 C1_5 12.5(14) . . . . ?
C2_1 C7_1 B8_1 C1_5 -169.2(8) . . . . ?
Mo1_4 C7_1 B8_1 C1_5 132.3(9) . . . . ?
C6_1 C7_1 B8_1 Mo1_4 -119.9(9) . . . . ?
C2_1 C7_1 B8_1 Mo1_4 58.5(8) . . . . ?
C7_1 B8_1 C9_1 C14_1 -6.9(14) . . . . ?
C1_5 B8_1 C9_1 C14_1 170.8(8) . . . . ?
Mo1_4 B8_1 C9_1 C14_1 -56.9(8) . . . . ?
C7_1 B8_1 C9_1 C10_1 168.0(9) . . . . ?
C1_5 B8_1 C9_1 C10_1 -14.3(13) . . . . ?
Mo1_4 B8_1 C9_1 C10_1 118.0(9) . . . . ?
C7_1 B8_1 C9_1 Mo1_4 50.0(8) . . . . ?
C1_5 B8_1 C9_1 Mo1_4 -132.3(8) . . . . ?
C14_1 C9_1 C10_1 C11_1 -3.5(14) . . . . ?
B8_1 C9_1 C10_1 C11_1 -178.6(9) . . . . ?
Mo1_4 C9_1 C10_1 C11_1 -87.4(10) . . . . ?
C9_1 C10_1 C11_1 C12_1 2.6(15) . . . . ?
C10_1 C11_1 C12_1 C13_1 -1.2(15) . . . . ?
C11_1 C12_1 C13_1 C14_1 0.8(16) . . . . ?
C12_1 C13_1 C14_1 C9_1 -1.7(15) . . . . ?
C12_1 C13_1 C14_1 B1_1 178.5(10) . . . . ?
C12_1 C13_1 C14_1 Mo1_4 86.5(12) . . . . ?
C10_1 C9_1 C14_1 C13_1 2.8(13) . . . . ?
B8_1 C9_1 C14_1 C13_1 177.9(9) . . . . ?
Mo1_4 C9_1 C14_1 C13_1 119.1(8) . . . . ?
C10_1 C9_1 C14_1 B1_1 -177.3(9) . . . . ?
B8_1 C9_1 C14_1 B1_1 -2.2(14) . . . . ?
Mo1_4 C9_1 C14_1 B1_1 -61.1(9) . . . . ?
C10_1 C9_1 C14_1 Mo1_4 -116.2(8) . . . . ?
B8_1 C9_1 C14_1 Mo1_4 58.8(8) . . . . ?
C2_1 B1_1 C14_1 C13_1 -170.7(9) . . . . ?
C1_2 B1_1 C14_1 C13_1 12.2(16) . . . . ?
Mo1_4 B1_1 C14_1 C13_1 -119.4(9) . . . . ?
C2_1 B1_1 C14_1 C9_1 9.5(14) . . . . ?
C1_2 B1_1 C14_1 C9_1 -167.6(9) . . . . ?
Mo1_4 B1_1 C14_1 C9_1 60.8(8) . . . . ?
C2_1 B1_1 C14_1 Mo1_4 -51.3(8) . . . . ?
C1_2 B1_1 C14_1 Mo1_4 131.6(11) . . . . ?
C14_1 B1_1 C1_2 N2_2 98.6(14) . . . . ?
C2_1 B1_1 C1_2 N2_2 -78.5(13) . . . . ?
Mo1_4 B1_1 C1_2 N2_2 -163.5(9) . . . . ?
C14_1 B1_1 C1_2 C5_2 -88.0(14) . . . . ?
C2_1 B1_1 C1_2 C5_2 94.9(12) . . . . ?
Mo1_4 B1_1 C1_2 C5_2 9.9(17) . . . . ?
C5_2 C1_2 N2_2 C1_3 161.6(9) . . . . ?
B1_1 C1_2 N2_2 C1_3 -24.0(15) . . . . ?
C5_2 C1_2 N2_2 C3_2 -12.8(11) . . . . ?
B1_1 C1_2 N2_2 C3_2 161.6(9) . . . . ?
C1_2 N2_2 C3_2 C6_2 147.6(9) . . . . ?
C1_3 N2_2 C3_2 C6_2 -27.2(11) . . . . ?
C1_2 N2_2 C3_2 C4_2 26.8(10) . . . . ?
C1_3 N2_2 C3_2 C4_2 -148.0(8) . . . . ?
C1_2 N2_2 C3_2 C7_2 -90.4(9) . . . . ?
C1_3 N2_2 C3_2 C7_2 94.8(9) . . . . ?
C6_2 C3_2 C4_2 C5_2 -148.6(8) . . . . ?
C7_2 C3_2 C4_2 C5_2 86.4(9) . . . . ?
N2_2 C3_2 C4_2 C5_2 -29.3(9) . . . . ?
N2_2 C1_2 C5_2 C9_2 117.8(10) . . . . ?
B1_1 C1_2 C5_2 C9_2 -56.3(14) . . . . ?
N2_2 C1_2 C5_2 C8_2 -123.5(9) . . . . ?
B1_1 C1_2 C5_2 C8_2 62.3(13) . . . . ?
N2_2 C1_2 C5_2 C4_2 -7.1(11) . . . . ?
B1_1 C1_2 C5_2 C4_2 178.7(10) . . . . ?
C3_2 C4_2 C5_2 C9_2 -101.5(9) . . . . ?
C3_2 C4_2 C5_2 C8_2 138.6(8) . . . . ?
C3_2 C4_2 C5_2 C1_2 23.9(10) . . . . ?
C1_2 N2_2 C1_3 C2_3 98.7(12) . . . . ?
C3_2 N2_2 C1_3 C2_3 -87.3(10) . . . . ?
C1_2 N2_2 C1_3 C6_3 -86.5(11) . . . . ?
C3_2 N2_2 C1_3 C6_3 87.6(10) . . . . ?
C6_3 C1_3 C2_3 C3_3 1.2(13) . . . . ?
N2_2 C1_3 C2_3 C3_3 175.9(8) . . . . ?
C6_3 C1_3 C2_3 C7_3 -178.0(9) . . . . ?
N2_2 C1_3 C2_3 C7_3 -3.3(14) . . . . ?
C1_3 C2_3 C3_3 C4_3 -1.2(14) . . . . ?
C7_3 C2_3 C3_3 C4_3 178.2(8) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.5(14) . . . . ?
C3_3 C4_3 C5_3 C6_3 2.3(14) . . . . ?
C4_3 C5_3 C6_3 C1_3 -2.2(14) . . . . ?
C4_3 C5_3 C6_3 C10_3 177.1(9) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.4(13) . . . . ?
N2_2 C1_3 C6_3 C5_3 -174.5(8) . . . . ?
C2_3 C1_3 C6_3 C10_3 -178.8(8) . . . . ?
N2_2 C1_3 C6_3 C10_3 6.3(13) . . . . ?
C3_3 C2_3 C7_3 C9_3 57.4(11) . . . . ?
C1_3 C2_3 C7_3 C9_3 -123.4(10) . . . . ?
C3_3 C2_3 C7_3 C8_3 -64.2(11) . . . . ?
C1_3 C2_3 C7_3 C8_3 115.1(10) . . . . ?
C5_3 C6_3 C10_3 C11_3 -60.7(10) . . . . ?
C1_3 C6_3 C10_3 C11_3 118.5(10) . . . . ?
C5_3 C6_3 C10_3 C12_3 59.1(11) . . . . ?
C1_3 C6_3 C10_3 C12_3 -121.7(10) . . . . ?
C7_1 B8_1 C1_5 N2_5 91.3(12) . . . . ?
C9_1 B8_1 C1_5 N2_5 -86.3(12) . . . . ?
Mo1_4 B8_1 C1_5 N2_5 -174.1(8) . . . . ?
C7_1 B8_1 C1_5 C5_5 -92.3(12) . . . . ?
C9_1 B8_1 C1_5 C5_5 90.2(11) . . . . ?
Mo1_4 B8_1 C1_5 C5_5 2.3(15) . . . . ?
C5_5 C1_5 N2_5 C1_6 165.8(8) . . . . ?
B8_1 C1_5 N2_5 C1_6 -17.2(15) . . . . ?
C5_5 C1_5 N2_5 C3_5 -14.5(11) . . . . ?
B8_1 C1_5 N2_5 C3_5 162.4(8) . . . . ?
C1_5 N2_5 C3_5 C6_5 -93.4(9) . . . . ?
C1_6 N2_5 C3_5 C6_5 86.3(10) . . . . ?
C1_5 N2_5 C3_5 C4_5 25.3(10) . . . . ?
C1_6 N2_5 C3_5 C4_5 -155.0(8) . . . . ?
C1_5 N2_5 C3_5 C7_5 144.9(8) . . . . ?
C1_6 N2_5 C3_5 C7_5 -35.5(12) . . . . ?
C6_5 C3_5 C4_5 C5_5 90.5(9) . . . . ?
C7_5 C3_5 C4_5 C5_5 -145.8(8) . . . . ?
N2_5 C3_5 C4_5 C5_5 -24.7(9) . . . . ?
N2_5 C1_5 C5_5 C8_5 -117.9(9) . . . . ?
B8_1 C1_5 C5_5 C8_5 65.2(12) . . . . ?
N2_5 C1_5 C5_5 C9_5 119.9(9) . . . . ?
B8_1 C1_5 C5_5 C9_5 -57.0(13) . . . . ?
N2_5 C1_5 C5_5 C4_5 -2.6(11) . . . . ?
B8_1 C1_5 C5_5 C4_5 -179.5(8) . . . . ?
C3_5 C4_5 C5_5 C8_5 132.4(8) . . . . ?
C3_5 C4_5 C5_5 C1_5 18.3(10) . . . . ?
C3_5 C4_5 C5_5 C9_5 -105.7(9) . . . . ?
C1_5 N2_5 C1_6 C6_6 88.3(12) . . . . ?
C3_5 N2_5 C1_6 C6_6 -91.4(11) . . . . ?
C1_5 N2_5 C1_6 C2_6 -93.6(11) . . . . ?
C3_5 N2_5 C1_6 C2_6 86.8(11) . . . . ?
C6_6 C1_6 C2_6 C3_6 -0.8(13) . . . . ?
N2_5 C1_6 C2_6 C3_6 -179.0(8) . . . . ?
C6_6 C1_6 C2_6 C7_6 178.3(9) . . . . ?
N2_5 C1_6 C2_6 C7_6 0.1(13) . . . . ?
C1_6 C2_6 C3_6 C4_6 -0.1(14) . . . . ?
C7_6 C2_6 C3_6 C4_6 -179.3(9) . . . . ?
C2_6 C3_6 C4_6 C5_6 1.3(16) . . . . ?
C3_6 C4_6 C5_6 C6_6 -1.6(16) . . . . ?
C4_6 C5_6 C6_6 C1_6 0.7(15) . . . . ?
C4_6 C5_6 C6_6 C10_6 178.5(10) . . . . ?
C2_6 C1_6 C6_6 C5_6 0.6(14) . . . . ?
N2_5 C1_6 C6_6 C5_6 178.7(9) . . . . ?
C2_6 C1_6 C6_6 C10_6 -177.0(9) . . . . ?
N2_5 C1_6 C6_6 C10_6 1.1(15) . . . . ?
C3_6 C2_6 C7_6 C9_6 60.7(11) . . . . ?
C1_6 C2_6 C7_6 C9_6 -118.4(10) . . . . ?
C3_6 C2_6 C7_6 C8_6 -58.6(11) . . . . ?
C1_6 C2_6 C7_6 C8_6 122.3(10) . . . . ?
C5_6 C6_6 C10_6 C11_6 -64.2(12) . . . . ?
C1_6 C6_6 C10_6 C11_6 113.4(11) . . . . ?
C5_6 C6_6 C10_6 C12_6 56.7(12) . . . . ?
C1_6 C6_6 C10_6 C12_6 -125.7(10) . . . . ?
C5_7 O1_7 C2_7 C3_7 2.9(12) . . . . ?
O1_7 C2_7 C3_7 C4_7 -25.3(12) . . . . ?
C2_7 C3_7 C4_7 C5_7 36.8(11) . . . . ?
C2_7 O1_7 C5_7 C4_7 21.5(11) . . . . ?
C3_7 C4_7 C5_7 O1_7 -36.7(11) . . . . ?
C14_10 B1_10 C2_10 C3_10 168.5(9) . . . . ?
C1_20 B1_10 C2_10 C3_10 -13.0(13) . . . . ?
Mo1_40 B1_10 C2_10 C3_10 118.7(9) . . . . ?
C14_10 B1_10 C2_10 C7_10 -9.4(13) . . . . ?
C1_20 B1_10 C2_10 C7_10 169.1(8) . . . . ?
Mo1_40 B1_10 C2_10 C7_10 -59.2(7) . . . . ?
C14_10 B1_10 C2_10 Mo1_40 49.8(8) . . . . ?
C1_20 B1_10 C2_10 Mo1_40 -131.7(8) . . . . ?
C7_10 C2_10 C3_10 C4_10 0.5(14) . . . . ?
B1_10 C2_10 C3_10 C4_10 -177.5(9) . . . . ?
Mo1_40 C2_10 C3_10 C4_10 -85.1(11) . . . . ?
C2_10 C3_10 C4_10 C5_10 0.3(15) . . . . ?
C3_10 C4_10 C5_10 C6_10 -0.5(15) . . . . ?
C4_10 C5_10 C6_10 C7_10 -0.1(15) . . . . ?
C3_10 C2_10 C7_10 C6_10 -1.0(12) . . . . ?
B1_10 C2_10 C7_10 C6_10 177.1(8) . . . . ?
Mo1_40 C2_10 C7_10 C6_10 116.7(8) . . . . ?
C3_10 C2_10 C7_10 B8_10 -176.7(9) . . . . ?
B1_10 C2_10 C7_10 B8_10 1.3(13) . . . . ?
Mo1_40 C2_10 C7_10 B8_10 -59.1(8) . . . . ?
C3_10 C2_10 C7_10 Mo1_40 -117.6(8) . . . . ?
B1_10 C2_10 C7_10 Mo1_40 60.4(7) . . . . ?
C5_10 C6_10 C7_10 C2_10 0.8(14) . . . . ?
C5_10 C6_10 C7_10 B8_10 176.5(10) . . . . ?
C5_10 C6_10 C7_10 Mo1_40 86.7(11) . . . . ?
C2_10 C7_10 B8_10 C9_10 7.3(14) . . . . ?
C6_10 C7_10 B8_10 C9_10 -168.2(9) . . . . ?
Mo1_40 C7_10 B8_10 C9_10 -51.5(8) . . . . ?
C2_10 C7_10 B8_10 C1_50 -169.3(8) . . . . ?
C6_10 C7_10 B8_10 C1_50 15.3(15) . . . . ?
Mo1_40 C7_10 B8_10 C1_50 131.9(10) . . . . ?
C2_10 C7_10 B8_10 Mo1_40 58.9(8) . . . . ?
C6_10 C7_10 B8_10 Mo1_40 -116.6(9) . . . . ?
C7_10 B8_10 C9_10 C14_10 -8.2(14) . . . . ?
C1_50 B8_10 C9_10 C14_10 168.7(8) . . . . ?
Mo1_40 B8_10 C9_10 C14_10 -60.8(8) . . . . ?
C7_10 B8_10 C9_10 C10_10 171.4(9) . . . . ?
C1_50 B8_10 C9_10 C10_10 -11.7(14) . . . . ?
Mo1_40 B8_10 C9_10 C10_10 118.8(9) . . . . ?
C7_10 B8_10 C9_10 Mo1_40 52.6(8) . . . . ?
C1_50 B8_10 C9_10 Mo1_40 -130.5(8) . . . . ?
C14_10 C9_10 C10_10 C11_10 -0.2(15) . . . . ?
B8_10 C9_10 C10_10 C11_10 -179.8(9) . . . . ?
Mo1_40 C9_10 C10_10 C11_10 -87.0(11) . . . . ?
C9_10 C10_10 C11_10 C12_10 0.4(15) . . . . ?
C10_10 C11_10 C12_10 C13_10 -0.6(16) . . . . ?
C11_10 C12_10 C13_10 C14_10 0.4(17) . . . . ?
C12_10 C13_10 C14_10 C9_10 -0.2(15) . . . . ?
C12_10 C13_10 C14_10 B1_10 179.2(10) . . . . ?
C12_10 C13_10 C14_10 Mo1_40 84.5(12) . . . . ?
C10_10 C9_10 C14_10 C13_10 0.1(13) . . . . ?
B8_10 C9_10 C14_10 C13_10 179.7(9) . . . . ?
Mo1_40 C9_10 C14_10 C13_10 118.2(8) . . . . ?
C10_10 C9_10 C14_10 B1_10 -179.3(9) . . . . ?
B8_10 C9_10 C14_10 B1_10 0.2(14) . . . . ?
Mo1_40 C9_10 C14_10 B1_10 -61.2(8) . . . . ?
C10_10 C9_10 C14_10 Mo1_40 -118.2(8) . . . . ?
B8_10 C9_10 C14_10 Mo1_40 61.4(8) . . . . ?
C2_10 B1_10 C14_10 C13_10 -170.8(9) . . . . ?
C1_20 B1_10 C14_10 C13_10 10.8(14) . . . . ?
Mo1_40 B1_10 C14_10 C13_10 -120.7(9) . . . . ?
C2_10 B1_10 C14_10 C9_10 8.6(13) . . . . ?
C1_20 B1_10 C14_10 C9_10 -169.8(8) . . . . ?
Mo1_40 B1_10 C14_10 C9_10 58.7(8) . . . . ?
C2_10 B1_10 C14_10 Mo1_40 -50.2(8) . . . . ?
C1_20 B1_10 C14_10 Mo1_40 131.5(9) . . . . ?
C14_10 B1_10 C1_20 N2_20 91.9(12) . . . . ?
C2_10 B1_10 C1_20 N2_20 -86.6(12) . . . . ?
Mo1_40 B1_10 C1_20 N2_20 -173.7(8) . . . . ?
C14_10 B1_10 C1_20 C5_20 -89.2(12) . . . . ?
C2_10 B1_10 C1_20 C5_20 92.4(11) . . . . ?
Mo1_40 B1_10 C1_20 C5_20 5.3(15) . . . . ?
C5_20 C1_20 N2_20 C1_30 168.0(8) . . . . ?
B1_10 C1_20 N2_20 C1_30 -12.9(15) . . . . ?
C5_20 C1_20 N2_20 C3_20 -13.4(11) . . . . ?
B1_10 C1_20 N2_20 C3_20 165.7(8) . . . . ?
C1_20 N2_20 C3_20 C9_20 146.0(9) . . . . ?
C1_30 N2_20 C3_20 C9_20 -35.4(12) . . . . ?
C1_20 N2_20 C3_20 C4_20 24.8(10) . . . . ?
C1_30 N2_20 C3_20 C4_20 -156.6(8) . . . . ?
C1_20 N2_20 C3_20 C8_20 -92.5(9) . . . . ?
C1_30 N2_20 C3_20 C8_20 86.2(10) . . . . ?
C9_20 C3_20 C4_20 C5_20 -146.9(8) . . . . ?
C8_20 C3_20 C4_20 C5_20 89.8(9) . . . . ?
N2_20 C3_20 C4_20 C5_20 -25.5(9) . . . . ?
N2_20 C1_20 C5_20 C6_20 -121.2(9) . . . . ?
B1_10 C1_20 C5_20 C6_20 59.7(12) . . . . ?
N2_20 C1_20 C5_20 C7_20 117.5(9) . . . . ?
B1_10 C1_20 C5_20 C7_20 -61.6(12) . . . . ?
N2_20 C1_20 C5_20 C4_20 -3.8(10) . . . . ?
B1_10 C1_20 C5_20 C4_20 177.1(9) . . . . ?
C3_20 C4_20 C5_20 C6_20 136.1(9) . . . . ?
C3_20 C4_20 C5_20 C7_20 -103.1(9) . . . . ?
C3_20 C4_20 C5_20 C1_20 19.2(10) . . . . ?
C1_20 N2_20 C1_30 C2_30 89.4(12) . . . . ?
C3_20 N2_20 C1_30 C2_30 -89.1(11) . . . . ?
C1_20 N2_20 C1_30 C6_30 -95.9(11) . . . . ?
C3_20 N2_20 C1_30 C6_30 85.7(11) . . . . ?
C6_30 C1_30 C2_30 C3_30 1.6(14) . . . . ?
N2_20 C1_30 C2_30 C3_30 176.2(9) . . . . ?
C6_30 C1_30 C2_30 C7_30 -176.5(9) . . . . ?
N2_20 C1_30 C2_30 C7_30 -1.9(15) . . . . ?
C1_30 C2_30 C3_30 C4_30 -0.7(15) . . . . ?
C7_30 C2_30 C3_30 C4_30 177.5(10) . . . . ?
C2_30 C3_30 C4_30 C5_30 -0.1(16) . . . . ?
C3_30 C4_30 C5_30 C6_30 0.1(17) . . . . ?
C4_30 C5_30 C6_30 C1_30 0.7(16) . . . . ?
C4_30 C5_30 C6_30 C10_30 -178.9(10) . . . . ?
C2_30 C1_30 C6_30 C5_30 -1.5(14) . . . . ?
N2_20 C1_30 C6_30 C5_30 -176.4(8) . . . . ?
C2_30 C1_30 C6_30 C10_30 178.0(9) . . . . ?
N2_20 C1_30 C6_30 C10_30 3.2(14) . . . . ?
C1_30 C2_30 C7_30 C9_30 -123.3(11) . . . . ?
C3_30 C2_30 C7_30 C9_30 58.6(12) . . . . ?
C1_30 C2_30 C7_30 C8_30 113.5(11) . . . . ?
C3_30 C2_30 C7_30 C8_30 -64.6(12) . . . . ?
C5_30 C6_30 C10_30 C11_30 -60.5(11) . . . . ?
C1_30 C6_30 C10_30 C11_30 119.9(10) . . . . ?
C5_30 C6_30 C10_30 C12_30 58.1(11) . . . . ?
C1_30 C6_30 C10_30 C12_30 -121.4(10) . . . . ?
C7_10 B8_10 C1_50 N2_50 79.3(14) . . . . ?
C9_10 B8_10 C1_50 N2_50 -97.3(12) . . . . ?
Mo1_40 B8_10 C1_50 N2_50 177.7(8) . . . . ?
C7_10 B8_10 C1_50 C5_50 -97.2(12) . . . . ?
C9_10 B8_10 C1_50 C5_50 86.2(12) . . . . ?
Mo1_40 B8_10 C1_50 C5_50 1.2(16) . . . . ?
C5_50 C1_50 N2_50 C1_60 171.8(9) . . . . ?
B8_10 C1_50 N2_50 C1_60 -5.1(16) . . . . ?
C5_50 C1_50 N2_50 C3_50 -12.1(11) . . . . ?
B8_10 C1_50 N2_50 C3_50 170.9(9) . . . . ?
C1_50 N2_50 C3_50 C6_50 117.5(9) . . . . ?
C1_60 N2_50 C3_50 C6_50 -66.0(11) . . . . ?
C1_50 N2_50 C3_50 C7_50 -120.9(9) . . . . ?
C1_60 N2_50 C3_50 C7_50 55.6(11) . . . . ?
C1_50 N2_50 C3_50 C4_50 -3.2(11) . . . . ?
C1_60 N2_50 C3_50 C4_50 173.3(8) . . . . ?
C6_50 C3_50 C4_50 C5_50 -105.1(9) . . . . ?
C7_50 C3_50 C4_50 C5_50 133.2(8) . . . . ?
N2_50 C3_50 C4_50 C5_50 16.9(9) . . . . ?
N2_50 C1_50 C5_50 C4_50 22.1(11) . . . . ?
B8_10 C1_50 C5_50 C4_50 -160.9(9) . . . . ?
N2_50 C1_50 C5_50 C9_50 143.8(9) . . . . ?
B8_10 C1_50 C5_50 C9_50 -39.1(14) . . . . ?
N2_50 C1_50 C5_50 C8_50 -96.0(9) . . . . ?
B8_10 C1_50 C5_50 C8_50 81.0(11) . . . . ?
C3_50 C4_50 C5_50 C1_50 -23.6(10) . . . . ?
C3_50 C4_50 C5_50 C9_50 -150.0(8) . . . . ?
C3_50 C4_50 C5_50 C8_50 89.5(10) . . . . ?
C1_50 N2_50 C1_60 C2_60 -104.5(11) . . . . ?
C3_50 N2_50 C1_60 C2_60 79.5(11) . . . . ?
C1_50 N2_50 C1_60 C6_60 80.1(12) . . . . ?
C3_50 N2_50 C1_60 C6_60 -95.9(9) . . . . ?
C6_60 C1_60 C2_60 C3_60 2.7(13) . . . . ?
N2_50 C1_60 C2_60 C3_60 -172.5(8) . . . . ?
C6_60 C1_60 C2_60 C7_60 -172.2(9) . . . . ?
N2_50 C1_60 C2_60 C7_60 12.6(14) . . . . ?
C1_60 C2_60 C3_60 C4_60 -3.0(14) . . . . ?
C7_60 C2_60 C3_60 C4_60 172.5(9) . . . . ?
C2_60 C3_60 C4_60 C5_60 0.6(16) . . . . ?
C3_60 C4_60 C5_60 C6_60 2.2(15) . . . . ?
C4_60 C5_60 C6_60 C1_60 -2.4(13) . . . . ?
C4_60 C5_60 C6_60 C10_60 179.6(9) . . . . ?
C2_60 C1_60 C6_60 C5_60 -0.1(13) . . . . ?
N2_50 C1_60 C6_60 C5_60 175.2(7) . . . . ?
C2_60 C1_60 C6_60 C10_60 177.7(8) . . . . ?
N2_50 C1_60 C6_60 C10_60 -7.0(13) . . . . ?
C3_60 C2_60 C7_60 C9_60 60.2(11) . . . . ?
C1_60 C2_60 C7_60 C9_60 -124.9(10) . . . . ?
C3_60 C2_60 C7_60 C8_60 -60.1(11) . . . . ?
C1_60 C2_60 C7_60 C8_60 114.8(11) . . . . ?
C5_60 C6_60 C10_60 C12_60 56.3(10) . . . . ?
C1_60 C6_60 C10_60 C12_60 -121.5(10) . . . . ?
C5_60 C6_60 C10_60 C11_60 -64.5(11) . . . . ?
C1_60 C6_60 C10_60 C11_60 117.7(10) . . . . ?
C5_70 O1_70 C2_70 C3_70 -2.0(14) . . . . ?
O1_70 C2_70 C3_70 C4_70 -20.9(14) . . . . ?
C2_70 C3_70 C4_70 C5_70 34.5(13) . . . . ?
C2_70 O1_70 C5_70 C4_70 25.1(13) . . . . ?
C3_70 C4_70 C5_70 O1_70 -37.5(13) . . . . ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofurane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_StHa030_MaDi_0m_a_(DBA)W(CO)3
_database_code_depnum_ccdc_archive 'CCDC 2306749'
loop_
_audit_author_name
_audit_author_address
'Maximilian Dietz'
;JMU Wuerzburg
Germany
;
_audit_update_record             
;
2023-11-09 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4o (K.Radacki, 2005-23)'
_audit_creation_date             2023-11-03
_shelx_SHELXL_version_number     2019/1
_chemical_formula_moiety         'C55 H70 B2 N2W, C4 H8 O'
_chemical_formula_sum            'C59 H78 B2 N2 O4 W'
_chemical_formula_weight         1084.70
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -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'


_cell_length_a                   19.1470(6)
_cell_length_b                   10.9198(4)
_cell_length_c                   24.8088(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.0270(10)
_cell_angle_gamma                90
_cell_volume                     5179.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9825
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.12

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.462
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    2.279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5025
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   
;
 Incident beam scaling, empirical absorption correction using spherical 
 harmonics, and outlier rejection was employed as implemented in SADABS. 
 Additional spherical absorption correction with mu*r value set to 0.2 was 
 applied.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
_shelx_estimated_absorpt_T_min   0.419
_shelx_estimated_absorpt_T_max   0.646
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Incoatec ImS 2.0'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_orient_matrix_type       
;
 Sparks R.A., Computational Crystallography p1-18 (Clarendon Press, 1982)
;
_diffrn_orient_matrix_UB_11      0,0121998
_diffrn_orient_matrix_UB_12      -0,0876030
_diffrn_orient_matrix_UB_13      0,0075349
_diffrn_orient_matrix_UB_21      -0,0120665
_diffrn_orient_matrix_UB_22      0,0109872
_diffrn_orient_matrix_UB_23      0,0384298
_diffrn_orient_matrix_UB_31      -0,0494054
_diffrn_orient_matrix_UB_32      -0,0243156
_diffrn_orient_matrix_UB_33      -0,0097817
_diffrn_detector                 CPA
_diffrn_detector_type            'Photon II'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            64466
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.865
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_standards_number         0
_reflns_number_total             20179
_reflns_number_gt                19174
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.978
_reflns_Friedel_fraction_max     0.978
_reflns_Friedel_fraction_full    0.978
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences. Completness statistics refer to single and composite 
 reflections containing twin component 1 only.
;

_computing_data_collection       'BIS 6.2.14 / APEX4 ver. 2021.10 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 8.40B (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 8.40B (Bruker AXS)'
_computing_structure_solution    "SHELXT 2018/2 (Sheldrick, 2018)'"
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/1 (Sheldrick, 2019)'


_refine_special_details          
;Refined as a 2-component inversion twin. The BASF parameter was refined to 43.2%. 
10 low-resolution reflections, that were affected by beamstop, were removed from refinement. 
The ADPs of the boron atoms, distorted by their coordination to the heavy W atom, 
were restrained to similarity with the neighbouring carbon atoms using SIMU. 
An ISOR restraint was additionally applied to B8_10. 
In each of the two complexes the ADP of the carbonyl carbon atom C4, 
distorted by its coordination to the heavy W atom,  
was restrained to similarity with the neighbouring tungsten atom using SIMU.,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)+(0.0141P)²+3.3388P] 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_abs_structure_details 'Refined as an inversion twin.'
_refine_ls_abs_structure_Flack   0.432(5)
_refine_ls_number_reflns         20179
_refine_ls_number_parameters     1258
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0207
_refine_ls_wR_factor_ref         0.0482
_refine_ls_wR_factor_gt          0.0462
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.065
_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 0.8265(4) 0.5600(8) 0.5708(3) 0.0140(12) Uani 1 1 d . U . A 1
C2_1 C 0.7610(3) 0.6415(6) 0.5753(3) 0.0126(11) Uani 1 1 d . U . A 1
C3_1 C 0.7666(3) 0.7746(5) 0.5771(3) 0.0137(13) Uani 1 1 d . . . A 1
H3_1 H 0.811570 0.810679 0.575445 0.016 Uiso 1 1 calc R U . A 1
C4_1 C 0.7104(3) 0.8493(6) 0.5809(3) 0.0171(14) Uani 1 1 d . . . A 1
H4_1 H 0.716770 0.935480 0.583420 0.020 Uiso 1 1 calc R U . A 1
C5_1 C 0.6423(3) 0.7988(6) 0.5812(3) 0.0167(13) Uani 1 1 d . . . A 1
H5_1 H 0.602876 0.850854 0.583758 0.020 Uiso 1 1 calc R U . A 1
C6_1 C 0.6336(3) 0.6755(6) 0.5778(3) 0.0136(13) Uani 1 1 d . . . A 1
H6_1 H 0.587418 0.643450 0.577065 0.016 Uiso 1 1 calc R U . A 1
C7_1 C 0.6912(3) 0.5914(5) 0.5753(3) 0.0100(11) Uani 1 1 d . U . A 1
B8_1 B 0.6805(4) 0.4517(6) 0.5697(3) 0.0112(12) Uani 1 1 d . U . A 1
C9_1 C 0.7425(3) 0.3723(5) 0.5569(2) 0.0105(11) Uani 1 1 d . U . A 1
C10_1 C 0.7349(3) 0.2425(5) 0.5425(3) 0.0125(12) Uani 1 1 d . . . A 1
H10_1 H 0.689521 0.207234 0.542077 0.015 Uiso 1 1 calc R U . A 1
C11_1 C 0.7890(3) 0.1705(5) 0.5299(3) 0.0152(13) Uani 1 1 d . . . A 1
H11_1 H 0.781637 0.086495 0.521425 0.018 Uiso 1 1 calc R U . A 1
C12_1 C 0.8568(3) 0.2217(6) 0.5293(3) 0.0167(13) Uani 1 1 d . . . A 1
H12_1 H 0.894885 0.172048 0.519619 0.020 Uiso 1 1 calc R U . A 1
C13_1 C 0.8680(3) 0.3411(6) 0.5425(3) 0.0154(13) Uani 1 1 d . . . A 1
H13_1 H 0.914300 0.372176 0.542276 0.018 Uiso 1 1 calc R U . A 1
C14_1 C 0.8127(3) 0.4230(5) 0.5569(3) 0.0109(11) Uani 1 1 d . U . A 1
C1_2 C 0.9011(3) 0.6253(5) 0.5814(2) 0.0126(11) Uani 1 1 d . U . A 1
N2_2 N 0.9288(2) 0.6471(4) 0.63002(18) 0.0124(9) Uani 1 1 d . . . A 1
C3_2 C 0.9882(2) 0.7452(4) 0.6300(2) 0.0148(10) Uani 1 1 d . . . A 1
C4_2 C 1.0120(2) 0.7264(5) 0.5735(2) 0.0165(10) Uani 1 1 d . . . A 1
H4A_2 H 1.050508 0.665825 0.573632 0.020 Uiso 1 1 calc R U . A 1
H4B_2 H 1.028962 0.804542 0.558689 0.020 Uiso 1 1 calc R U . A 1
C5_2 C 0.9479(3) 0.6793(5) 0.5392(2) 0.0139(12) Uani 1 1 d . . . A 1
C6_2 C 1.0438(2) 0.7240(4) 0.6736(2) 0.0202(10) Uani 1 1 d . . . A 1
H6A_2 H 1.078993 0.789104 0.672570 0.030 Uiso 1 1 calc R U . A 1
H6B_2 H 1.066154 0.644578 0.667996 0.030 Uiso 1 1 calc R U . A 1
H6C_2 H 1.022875 0.724514 0.708783 0.030 Uiso 1 1 calc R U . A 1
C7_2 C 0.9560(2) 0.8738(4) 0.6372(2) 0.0207(10) Uani 1 1 d . . . A 1
H7A_2 H 0.990647 0.936461 0.629309 0.031 Uiso 1 1 calc R U . A 1
H7B_2 H 0.942253 0.883249 0.674469 0.031 Uiso 1 1 calc R U . A 1
H7C_2 H 0.914800 0.883014 0.612412 0.031 Uiso 1 1 calc R U . A 1
C8_2 C 0.9696(3) 0.5753(6) 0.5018(3) 0.0193(13) Uani 1 1 d . . . A 1
H8A_2 H 1.002082 0.607249 0.475996 0.029 Uiso 1 1 calc R U . A 1
H8B_2 H 0.928070 0.542136 0.482258 0.029 Uiso 1 1 calc R U . A 1
H8C_2 H 0.992655 0.510359 0.523462 0.029 Uiso 1 1 calc R U . A 1
C9_2 C 0.9133(3) 0.7797(5) 0.5036(2) 0.0198(12) Uani 1 1 d . . . A 1
H9A_2 H 0.945046 0.803985 0.475759 0.030 Uiso 1 1 calc R U . A 1
H9B_2 H 0.903021 0.850792 0.525888 0.030 Uiso 1 1 calc R U . A 1
H9C_2 H 0.869678 0.748231 0.486282 0.030 Uiso 1 1 calc R U . A 1
C1_3 C 0.9136(3) 0.5845(5) 0.6805(2) 0.0138(11) Uani 1 1 d . . . A 1
C2_3 C 0.8667(3) 0.6328(4) 0.7161(2) 0.0140(10) Uani 1 1 d . . . A 1
C3_3 C 0.8576(3) 0.5730(5) 0.7649(2) 0.0178(11) Uani 1 1 d . . . A 1
H3_3 H 0.824867 0.604716 0.788766 0.021 Uiso 1 1 calc R U . A 1
C4_3 C 0.8951(3) 0.4685(4) 0.7793(2) 0.0204(11) Uani 1 1 d . . . A 1
H4_3 H 0.888975 0.429317 0.812915 0.024 Uiso 1 1 calc R U . A 1
C5_3 C 0.9416(3) 0.4227(5) 0.7438(2) 0.0166(10) Uani 1 1 d . . . A 1
H5_3 H 0.967288 0.351019 0.753645 0.020 Uiso 1 1 calc R U . A 1
C6_3 C 0.9524(3) 0.4772(4) 0.6941(2) 0.0157(11) Uani 1 1 d . . . A 1
C7_3 C 0.8240(3) 0.7494(4) 0.7066(2) 0.0152(11) Uani 1 1 d . . . A 1
H7_3 H 0.833037 0.781593 0.669892 0.018 Uiso 1 1 calc R U . A 1
C8_3 C 0.8472(3) 0.8476(5) 0.7489(2) 0.0208(13) Uani 1 1 d . . . A 1
H8A_3 H 0.823339 0.925063 0.740104 0.031 Uiso 1 1 calc R U . A 1
H8B_3 H 0.897877 0.859529 0.748518 0.031 Uiso 1 1 calc R U . A 1
H8C_3 H 0.834955 0.820452 0.784858 0.031 Uiso 1 1 calc R U . A 1
C9_3 C 0.7457(3) 0.7245(5) 0.7092(2) 0.0213(12) Uani 1 1 d . . . A 1
H9A_3 H 0.719538 0.799764 0.700554 0.032 Uiso 1 1 calc R U . A 1
H9B_3 H 0.735660 0.697270 0.745612 0.032 Uiso 1 1 calc R U . A 1
H9C_3 H 0.731725 0.660649 0.683065 0.032 Uiso 1 1 calc R U . A 1
C10_3 C 1.0048(3) 0.4131(4) 0.6592(2) 0.0156(11) Uani 1 1 d . . . A 1
H10_3 H 1.008266 0.459508 0.624654 0.019 Uiso 1 1 calc R U . A 1
C11_3 C 0.9794(3) 0.2820(5) 0.6462(2) 0.0199(13) Uani 1 1 d . . . A 1
H11A_3 H 1.009375 0.244767 0.619951 0.030 Uiso 1 1 calc R U . A 1
H11B_3 H 0.931039 0.284729 0.631136 0.030 Uiso 1 1 calc R U . A 1
H11C_3 H 0.981438 0.233077 0.679401 0.030 Uiso 1 1 calc R U . A 1
C12_3 C 1.0786(3) 0.4019(5) 0.6874(2) 0.0244(11) Uani 1 1 d . . . A 1
H12A_3 H 1.109884 0.360268 0.663327 0.037 Uiso 1 1 calc R U . A 1
H12B_3 H 1.075710 0.354593 0.720766 0.037 Uiso 1 1 calc R U . A 1
H12C_3 H 1.096855 0.483862 0.695975 0.037 Uiso 1 1 calc R U . A 1
C1_5 C 0.6065(3) 0.3821(5) 0.5787(2) 0.0099(11) Uani 1 1 d . U . A 1
N2_5 N 0.5883(2) 0.3388(4) 0.62560(19) 0.0108(10) Uani 1 1 d . . . A 1
C3_5 C 0.5280(3) 0.2452(5) 0.6188(2) 0.0149(12) Uani 1 1 d . . . A 1
C4_5 C 0.4935(3) 0.2859(5) 0.5657(2) 0.0154(12) Uani 1 1 d . . . A 1
H4A_5 H 0.454292 0.342459 0.571932 0.018 Uiso 1 1 calc R U . A 1
H4B_5 H 0.474958 0.214362 0.545041 0.018 Uiso 1 1 calc R U . A 1
C5_5 C 0.5504(3) 0.3515(5) 0.5346(2) 0.0122(12) Uani 1 1 d . . . A 1
C6_5 C 0.5597(3) 0.1165(5) 0.6163(2) 0.0171(13) Uani 1 1 d . . . A 1
H6A_5 H 0.522128 0.056291 0.610149 0.026 Uiso 1 1 calc R U . A 1
H6B_5 H 0.585642 0.098399 0.650440 0.026 Uiso 1 1 calc R U . A 1
H6C_5 H 0.591429 0.112599 0.586628 0.026 Uiso 1 1 calc R U . A 1
C7_5 C 0.4781(3) 0.2487(5) 0.6652(2) 0.0183(11) Uani 1 1 d . . . A 1
H7A_5 H 0.445005 0.180445 0.661318 0.028 Uiso 1 1 calc R U . A 1
H7B_5 H 0.452427 0.326308 0.664146 0.028 Uiso 1 1 calc R U . A 1
H7C_5 H 0.505129 0.241477 0.699716 0.028 Uiso 1 1 calc R U . A 1
C8_5 C 0.5209(4) 0.4731(5) 0.5123(3) 0.0149(14) Uani 1 1 d . . . A 1
H8A_5 H 0.482873 0.456659 0.485292 0.022 Uiso 1 1 calc R U . A 1
H8B_5 H 0.558011 0.519075 0.495628 0.022 Uiso 1 1 calc R U . A 1
H8C_5 H 0.502879 0.521316 0.541906 0.022 Uiso 1 1 calc R U . A 1
C9_5 C 0.5762(3) 0.2749(5) 0.4877(2) 0.0154(12) Uani 1 1 d . . . A 1
H9A_5 H 0.539809 0.272154 0.458401 0.023 Uiso 1 1 calc R U . A 1
H9B_5 H 0.586729 0.191548 0.500247 0.023 Uiso 1 1 calc R U . A 1
H9C_5 H 0.618588 0.312229 0.474404 0.023 Uiso 1 1 calc R U . A 1
C1_6 C 0.6210(3) 0.3718(5) 0.6791(2) 0.0130(11) Uani 1 1 d . . . A 1
C2_6 C 0.5891(3) 0.4677(4) 0.7080(2) 0.0149(12) Uani 1 1 d . . . A 1
C3_6 C 0.6191(3) 0.4967(5) 0.7586(2) 0.0218(12) Uani 1 1 d . . . A 1
H3_6 H 0.598624 0.560160 0.778665 0.026 Uiso 1 1 calc R U . A 1
C4_6 C 0.6770(3) 0.4374(6) 0.7809(2) 0.0228(13) Uani 1 1 d . . . A 1
H4_6 H 0.696606 0.460591 0.815405 0.027 Uiso 1 1 calc R U . A 1
C5_6 C 0.7062(3) 0.3439(5) 0.7525(2) 0.0224(13) Uani 1 1 d . . . A 1
H5_6 H 0.745775 0.302180 0.768143 0.027 Uiso 1 1 calc R U . A 1
C6_6 C 0.6796(3) 0.3083(5) 0.7014(2) 0.0159(12) Uani 1 1 d . . . A 1
C7_6 C 0.5244(3) 0.5404(4) 0.6890(2) 0.0185(12) Uani 1 1 d . . . A 1
H7_6 H 0.508369 0.511646 0.652096 0.022 Uiso 1 1 calc R U . A 1
C8_6 C 0.5408(3) 0.6785(5) 0.6865(2) 0.0285(13) Uani 1 1 d . . . A 1
H8A_6 H 0.501608 0.721433 0.667814 0.043 Uiso 1 1 calc R U . A 1
H8B_6 H 0.583296 0.691090 0.666763 0.043 Uiso 1 1 calc R U . A 1
H8C_6 H 0.548033 0.710856 0.723178 0.043 Uiso 1 1 calc R U . A 1
C9_6 C 0.4646(3) 0.5229(5) 0.7273(2) 0.0233(12) Uani 1 1 d . . . A 1
H9A_6 H 0.422326 0.563450 0.712092 0.035 Uiso 1 1 calc R U . A 1
H9B_6 H 0.477973 0.558831 0.762501 0.035 Uiso 1 1 calc R U . A 1
H9C_6 H 0.455381 0.435272 0.731578 0.035 Uiso 1 1 calc R U . A 1
C10_6 C 0.7158(3) 0.2028(6) 0.6752(3) 0.0180(12) Uani 1 1 d . . . A 1
H10_6 H 0.694175 0.190738 0.638012 0.022 Uiso 1 1 calc R U . A 1
C11_6 C 0.7066(3) 0.0838(6) 0.7080(3) 0.0260(15) Uani 1 1 d . . . A 1
H11A_6 H 0.724817 0.014170 0.688232 0.039 Uiso 1 1 calc R U . A 1
H11B_6 H 0.656780 0.070860 0.713546 0.039 Uiso 1 1 calc R U . A 1
H11C_6 H 0.732195 0.091085 0.743146 0.039 Uiso 1 1 calc R U . A 1
C12_6 C 0.7942(3) 0.2263(6) 0.6711(3) 0.0249(14) Uani 1 1 d . . . A 1
H12A_6 H 0.814843 0.159666 0.650842 0.037 Uiso 1 1 calc R U . A 1
H12B_6 H 0.816790 0.230148 0.707458 0.037 Uiso 1 1 calc R U . A 1
H12C_6 H 0.801078 0.304138 0.652469 0.037 Uiso 1 1 calc R U . A 1
O1_7 O 0.61760(18) 1.1029(3) 0.37931(16) 0.0299(8) Uani 1 1 d . . . B 1
C2_7 C 0.6711(3) 1.0181(5) 0.3969(3) 0.0331(13) Uani 1 1 d . . . B 1
H2A_7 H 0.663355 0.937982 0.378889 0.040 Uiso 1 1 calc R U . B 1
H2B_7 H 0.670638 1.005752 0.436409 0.040 Uiso 1 1 calc R U . B 1
C3_7 C 0.7405(3) 1.0717(5) 0.3822(3) 0.0282(13) Uani 1 1 d . . . B 1
H3A_7 H 0.753765 1.043189 0.346247 0.034 Uiso 1 1 calc R U . B 1
H3B_7 H 0.778273 1.051040 0.409443 0.034 Uiso 1 1 calc R U . B 1
C4_7 C 0.7246(3) 1.2079(5) 0.3819(2) 0.0275(13) Uani 1 1 d . . . B 1
H4A_7 H 0.756312 1.253463 0.358916 0.033 Uiso 1 1 calc R U . B 1
H4B_7 H 0.727969 1.242363 0.418879 0.033 Uiso 1 1 calc R U . B 1
C5_7 C 0.6497(3) 1.2101(5) 0.3583(2) 0.0310(12) Uani 1 1 d . . . B 1
H5A_7 H 0.625318 1.284997 0.369679 0.037 Uiso 1 1 calc R U . B 1
H5B_7 H 0.648685 1.207560 0.318422 0.037 Uiso 1 1 calc R U . B 1
B1_10 B 0.3349(4) -0.0479(6) 0.4345(3) 0.0133(12) Uani 1 1 d . U . C 2
C2_10 C 0.2723(3) -0.1281(5) 0.4499(3) 0.0113(11) Uani 1 1 d . U . C 2
C3_10 C 0.2797(3) -0.2554(5) 0.4625(3) 0.0141(12) Uani 1 1 d . . . C 2
H3_10 H 0.324398 -0.292153 0.460014 0.017 Uiso 1 1 calc R U . C 2
C4_10 C 0.2256(3) -0.3267(5) 0.4780(3) 0.0170(14) Uani 1 1 d . . . C 2
H4_10 H 0.233029 -0.411023 0.485905 0.020 Uiso 1 1 calc R U . C 2
C5_10 C 0.1585(3) -0.2741(6) 0.4822(3) 0.0160(13) Uani 1 1 d . . . C 2
H5_10 H 0.120607 -0.322793 0.493120 0.019 Uiso 1 1 calc R U . C 2
C6_10 C 0.1486(3) -0.1538(6) 0.4704(3) 0.0139(13) Uani 1 1 d . . . C 2
H6_10 H 0.103018 -0.120815 0.473379 0.017 Uiso 1 1 calc R U . C 2
C7_10 C 0.2033(3) -0.0726(6) 0.4537(3) 0.0127(11) Uani 1 1 d . U . C 2
B8_10 B 0.1923(4) 0.0620(8) 0.4435(3) 0.0128(12) Uani 1 1 d . U . C 2
C9_10 C 0.2561(3) 0.1446(6) 0.4372(3) 0.0117(11) Uani 1 1 d . U . C 2
C10_10 C 0.2521(3) 0.2776(6) 0.4351(3) 0.0155(13) Uani 1 1 d . . . C 2
H10_10 H 0.207652 0.315120 0.437872 0.019 Uiso 1 1 calc R U . C 2
C11_10 C 0.3082(3) 0.3506(6) 0.4295(3) 0.0148(13) Uani 1 1 d . . . C 2
H11_10 H 0.302901 0.437136 0.428830 0.018 Uiso 1 1 calc R U . C 2
C12_10 C 0.3757(3) 0.2969(6) 0.4246(3) 0.0159(13) Uani 1 1 d . . . C 2
H12_10 H 0.415230 0.347591 0.419912 0.019 Uiso 1 1 calc R U . C 2
C13_10 C 0.3831(3) 0.1738(6) 0.4265(3) 0.0146(13) Uani 1 1 d . . . C 2
H13_10 H 0.428551 0.140472 0.423580 0.018 Uiso 1 1 calc R U . C 2
C14_10 C 0.3255(3) 0.0902(6) 0.4329(3) 0.0135(11) Uani 1 1 d . U . C 2
C1_20 C 0.4060(3) -0.1189(5) 0.4203(2) 0.0112(11) Uani 1 1 d . U . C 2
N2_20 N 0.4186(2) -0.1622(4) 0.3729(2) 0.0106(10) Uani 1 1 d . . . C 2
C3_20 C 0.4819(3) -0.2539(5) 0.3750(2) 0.0142(12) Uani 1 1 d . . . C 2
C4_20 C 0.5206(3) -0.2112(5) 0.4262(2) 0.0140(12) Uani 1 1 d . . . C 2
H4A_20 H 0.557488 -0.151670 0.417696 0.017 Uiso 1 1 calc R U . C 2
H4B_20 H 0.542904 -0.281487 0.445547 0.017 Uiso 1 1 calc R U . C 2
C5_20 C 0.4665(3) -0.1507(5) 0.4609(2) 0.0126(12) Uani 1 1 d . . . C 2
C6_20 C 0.4958(4) -0.0308(5) 0.4857(3) 0.0155(14) Uani 1 1 d . . . C 2
H6A_20 H 0.535307 -0.049403 0.511131 0.023 Uiso 1 1 calc R U . C 2
H6B_20 H 0.459161 0.010992 0.504812 0.023 Uiso 1 1 calc R U . C 2
H6C_20 H 0.511650 0.022335 0.456954 0.023 Uiso 1 1 calc R U . C 2
C7_20 C 0.4445(3) -0.2341(5) 0.5071(2) 0.0149(12) Uani 1 1 d . . . C 2
H7A_20 H 0.483527 -0.242281 0.534044 0.022 Uiso 1 1 calc R U . C 2
H7B_20 H 0.431854 -0.315095 0.492595 0.022 Uiso 1 1 calc R U . C 2
H7C_20 H 0.404206 -0.198154 0.523989 0.022 Uiso 1 1 calc R U . C 2
C8_20 C 0.4528(3) -0.3840(5) 0.3797(3) 0.0170(13) Uani 1 1 d . . . C 2
H8A_20 H 0.491365 -0.441110 0.388051 0.025 Uiso 1 1 calc R U . C 2
H8B_20 H 0.428652 -0.407474 0.345424 0.025 Uiso 1 1 calc R U . C 2
H8C_20 H 0.419829 -0.386736 0.408559 0.025 Uiso 1 1 calc R U . C 2
C9_20 C 0.5250(3) -0.2462(5) 0.3260(2) 0.0202(12) Uani 1 1 d . . . C 2
H9A_20 H 0.561435 -0.309347 0.328225 0.030 Uiso 1 1 calc R U . C 2
H9B_20 H 0.546896 -0.165194 0.324526 0.030 Uiso 1 1 calc R U . C 2
H9C_20 H 0.494811 -0.259028 0.293354 0.030 Uiso 1 1 calc R U . C 2
C1_30 C 0.3806(3) -0.1336(5) 0.3206(2) 0.0126(11) Uani 1 1 d . . . C 2
C2_30 C 0.3229(3) -0.2022(5) 0.3013(2) 0.0167(12) Uani 1 1 d . . . C 2
C3_30 C 0.2921(3) -0.1724(5) 0.2506(2) 0.0208(12) Uani 1 1 d . . . C 2
H3_30 H 0.252360 -0.217404 0.237303 0.025 Uiso 1 1 calc R U . C 2
C4_30 C 0.3174(3) -0.0802(5) 0.2194(2) 0.0242(13) Uani 1 1 d . . . C 2
H4_30 H 0.295388 -0.061593 0.185168 0.029 Uiso 1 1 calc R U . C 2
C5_30 C 0.3748(3) -0.0155(5) 0.2385(2) 0.0199(13) Uani 1 1 d . . . C 2
H5_30 H 0.392423 0.047788 0.216673 0.024 Uiso 1 1 calc R U . C 2
C6_30 C 0.4084(3) -0.0391(4) 0.2886(2) 0.0152(12) Uani 1 1 d . . . C 2
C7_30 C 0.2905(3) -0.3089(5) 0.3305(3) 0.0168(12) Uani 1 1 d . . . C 2
H7_30 H 0.315147 -0.317516 0.366809 0.020 Uiso 1 1 calc R U . C 2
C8_30 C 0.2997(3) -0.4286(6) 0.2990(3) 0.0232(13) Uani 1 1 d . . . C 2
H8A_30 H 0.288554 -0.498393 0.321858 0.035 Uiso 1 1 calc R U . C 2
H8B_30 H 0.348260 -0.435298 0.288621 0.035 Uiso 1 1 calc R U . C 2
H8C_30 H 0.268299 -0.428431 0.266543 0.035 Uiso 1 1 calc R U . C 2
C9_30 C 0.2129(3) -0.2878(7) 0.3383(3) 0.0277(15) Uani 1 1 d . . . C 2
H9A_30 H 0.195780 -0.350485 0.362582 0.042 Uiso 1 1 calc R U . C 2
H9B_30 H 0.186837 -0.292926 0.303296 0.042 Uiso 1 1 calc R U . C 2
H9C_30 H 0.206384 -0.206567 0.353985 0.042 Uiso 1 1 calc R U . C 2
C10_30 C 0.4722(3) 0.0399(5) 0.3041(2) 0.0170(12) Uani 1 1 d . . . C 2
H10_30 H 0.492345 0.013636 0.340238 0.020 Uiso 1 1 calc R U . C 2
C11_30 C 0.4520(3) 0.1757(5) 0.3064(2) 0.0211(11) Uani 1 1 d . . . C 2
H11A_30 H 0.492441 0.223634 0.319988 0.032 Uiso 1 1 calc R U . C 2
H11B_30 H 0.413565 0.185984 0.330593 0.032 Uiso 1 1 calc R U . C 2
H11C_30 H 0.437041 0.204091 0.270148 0.032 Uiso 1 1 calc R U . C 2
C12_30 C 0.5285(3) 0.0264(5) 0.2619(2) 0.0223(11) Uani 1 1 d . . . C 2
H12A_30 H 0.571752 0.066363 0.275454 0.033 Uiso 1 1 calc R U . C 2
H12B_30 H 0.511820 0.065004 0.227987 0.033 Uiso 1 1 calc R U . C 2
H12C_30 H 0.537450 -0.060654 0.255711 0.033 Uiso 1 1 calc R U . C 2
W1_40 W 0.28200(2) 0.03349(2) 0.52010(2) 0.01150(6) Uani 1 1 d . U . C 2
C2_40 C 0.3531(3) -0.0281(4) 0.5728(2) 0.0171(12) Uani 1 1 d . . . C 2
C3_40 C 0.3056(3) 0.1884(5) 0.5543(2) 0.0199(12) Uani 1 1 d . . . C 2
C4_40 C 0.2161(3) 0.0093(5) 0.5763(2) 0.0148(7) Uani 1 1 d . U . C 2
O5_40 O 0.3948(2) -0.0569(4) 0.60649(17) 0.0235(9) Uani 1 1 d . . . C 2
O6_40 O 0.32013(19) 0.2819(3) 0.57476(17) 0.0280(9) Uani 1 1 d . . . C 2
O7_40 O 0.1758(2) -0.0022(4) 0.61022(18) 0.0274(9) Uani 1 1 d . . . C 2
W1_4 W 0.74261(2) 0.53702(2) 0.48917(2) 0.01109(6) Uani 1 1 d . U . A 1
C2_4 C 0.8032(3) 0.4765(5) 0.4353(2) 0.0183(12) Uani 1 1 d . . . A 1
C3_4 C 0.7474(3) 0.6933(5) 0.4536(2) 0.0201(12) Uani 1 1 d . . . A 1
C4_4 C 0.6659(3) 0.5118(5) 0.4372(2) 0.0135(7) Uani 1 1 d . U . A 1
O5_4 O 0.8413(2) 0.4413(4) 0.40307(18) 0.0263(10) Uani 1 1 d . . . A 1
O6_4 O 0.7514(2) 0.7881(3) 0.43113(18) 0.0395(10) Uani 1 1 d . . . A 1
O7_4 O 0.6201(2) 0.5036(4) 0.40285(16) 0.0217(8) Uani 1 1 d . . . A 1
C1_50 C 0.1162(3) 0.1292(5) 0.4375(2) 0.0134(12) Uani 1 1 d . U . C 2
N2_50 N 0.0754(2) 0.1321(4) 0.39337(17) 0.0123(9) Uani 1 1 d . . . C 2
C3_50 C 0.0125(3) 0.2216(4) 0.3963(2) 0.0169(11) Uani 1 1 d . . . C 2
C4_50 C 0.0277(2) 0.2794(5) 0.4516(2) 0.0176(10) Uani 1 1 d . . . C 2
H4A_50 H 0.047148 0.362722 0.447585 0.021 Uiso 1 1 calc R U . C 2
H4B_50 H -0.015854 0.285725 0.471235 0.021 Uiso 1 1 calc R U . C 2
C5_50 C 0.0804(3) 0.1982(5) 0.4827(2) 0.0160(12) Uani 1 1 d . . . C 2
C6_50 C -0.0583(2) 0.1579(5) 0.3913(2) 0.0233(11) Uani 1 1 d . . . C 2
H6A_50 H -0.095474 0.218127 0.395645 0.035 Uiso 1 1 calc R U . C 2
H6B_50 H -0.060446 0.095067 0.419397 0.035 Uiso 1 1 calc R U . C 2
H6C_50 H -0.064393 0.119393 0.355697 0.035 Uiso 1 1 calc R U . C 2
C7_50 C 0.0156(3) 0.3154(5) 0.3511(2) 0.0258(11) Uani 1 1 d . . . C 2
H7A_50 H -0.021624 0.375976 0.354488 0.039 Uiso 1 1 calc R U . C 2
H7B_50 H 0.009468 0.273924 0.316143 0.039 Uiso 1 1 calc R U . C 2
H7C_50 H 0.061157 0.356656 0.353577 0.039 Uiso 1 1 calc R U . C 2
C8_50 C 0.0448(3) 0.0955(5) 0.5153(3) 0.0182(13) Uani 1 1 d . . . C 2
H8A_50 H 0.015112 0.132786 0.541778 0.027 Uiso 1 1 calc R U . C 2
H8B_50 H 0.080787 0.045095 0.533996 0.027 Uiso 1 1 calc R U . C 2
H8C_50 H 0.016027 0.044017 0.490493 0.027 Uiso 1 1 calc R U . C 2
C9_50 C 0.1265(3) 0.2726(5) 0.5229(2) 0.0201(12) Uani 1 1 d . . . C 2
H9A_50 H 0.097909 0.304174 0.551442 0.030 Uiso 1 1 calc R U . C 2
H9B_50 H 0.147505 0.341171 0.504119 0.030 Uiso 1 1 calc R U . C 2
H9C_50 H 0.163518 0.220004 0.538895 0.030 Uiso 1 1 calc R U . C 2
C1_60 C 0.0854(3) 0.0672(5) 0.3417(2) 0.0150(10) Uani 1 1 d . . . C 2
C2_60 C 0.0447(3) -0.0379(4) 0.3285(2) 0.0143(11) Uani 1 1 d . . . C 2
C3_60 C 0.0497(3) -0.0865(5) 0.2766(2) 0.0193(11) Uani 1 1 d . . . C 2
H3_60 H 0.021383 -0.154805 0.266164 0.023 Uiso 1 1 calc R U . C 2
C4_60 C 0.0941(3) -0.0388(4) 0.2402(2) 0.0185(11) Uani 1 1 d . . . C 2
H4_60 H 0.096044 -0.073858 0.205261 0.022 Uiso 1 1 calc R U . C 2
C5_60 C 0.1353(3) 0.0594(5) 0.2544(2) 0.0172(11) Uani 1 1 d . . . C 2
H5_60 H 0.167480 0.089640 0.229796 0.021 Uiso 1 1 calc R U . C 2
C6_60 C 0.1309(3) 0.1165(5) 0.3051(2) 0.0151(11) Uani 1 1 d . . . C 2
C7_60 C -0.0009(3) -0.1117(5) 0.3656(2) 0.0183(11) Uani 1 1 d . . . C 2
H7_60 H -0.000369 -0.070399 0.401594 0.022 Uiso 1 1 calc R U . C 2
C8_60 C 0.0298(3) -0.2415(5) 0.3731(3) 0.0210(13) Uani 1 1 d . . . C 2
H8A_60 H 0.002798 -0.286963 0.398881 0.032 Uiso 1 1 calc R U . C 2
H8B_60 H 0.078680 -0.235701 0.386751 0.032 Uiso 1 1 calc R U . C 2
H8C_60 H 0.027550 -0.284239 0.338280 0.032 Uiso 1 1 calc R U . C 2
C9_60 C -0.0776(3) -0.1253(5) 0.3437(2) 0.0241(11) Uani 1 1 d . . . C 2
H9A_60 H -0.105051 -0.165128 0.370974 0.036 Uiso 1 1 calc R U . C 2
H9B_60 H -0.079250 -0.175314 0.310824 0.036 Uiso 1 1 calc R U . C 2
H9C_60 H -0.097269 -0.044202 0.335345 0.036 Uiso 1 1 calc R U . C 2
C10_60 C 0.1790(3) 0.2268(5) 0.3148(2) 0.0172(11) Uani 1 1 d . . . C 2
H10_60 H 0.173839 0.256473 0.352460 0.021 Uiso 1 1 calc R U . C 2
C11_60 C 0.1612(3) 0.3327(5) 0.2759(2) 0.0219(13) Uani 1 1 d . . . C 2
H11A_60 H 0.187689 0.405685 0.287622 0.033 Uiso 1 1 calc R U . C 2
H11B_60 H 0.111016 0.350227 0.275928 0.033 Uiso 1 1 calc R U . C 2
H11C_60 H 0.173541 0.309994 0.239420 0.033 Uiso 1 1 calc R U . C 2
C12_60 C 0.2560(3) 0.1897(5) 0.3091(2) 0.0225(12) Uani 1 1 d . . . C 2
H12A_60 H 0.286650 0.255641 0.322918 0.034 Uiso 1 1 calc R U . C 2
H12B_60 H 0.264166 0.175060 0.270984 0.034 Uiso 1 1 calc R U . C 2
H12C_60 H 0.265971 0.114727 0.329828 0.034 Uiso 1 1 calc R U . C 2
O1_70 O 0.1907(2) 0.6020(4) 0.6219(2) 0.0411(10) Uani 1 1 d . . . D 2
C2_70 C 0.2379(3) 0.5013(5) 0.6157(3) 0.0357(14) Uani 1 1 d . . . D 2
H2A_70 H 0.227185 0.459617 0.580760 0.043 Uiso 1 1 calc R U . D 2
H2B_70 H 0.232940 0.441175 0.645074 0.043 Uiso 1 1 calc R U . D 2
C3_70 C 0.3117(3) 0.5519(6) 0.6175(3) 0.0365(16) Uani 1 1 d . . . D 2
H3A_70 H 0.328316 0.564484 0.580829 0.044 Uiso 1 1 calc R U . D 2
H3B_70 H 0.344747 0.497370 0.638109 0.044 Uiso 1 1 calc R U . D 2
C4_70 C 0.3024(4) 0.6749(6) 0.6470(3) 0.0374(16) Uani 1 1 d . . . D 2
H4A_70 H 0.304140 0.663839 0.686685 0.045 Uiso 1 1 calc R U . D 2
H4B_70 H 0.338234 0.735237 0.637474 0.045 Uiso 1 1 calc R U . D 2
C5_70 C 0.2304(3) 0.7126(5) 0.6256(3) 0.0349(13) Uani 1 1 d . . . D 2
H5A_70 H 0.209278 0.771131 0.650520 0.042 Uiso 1 1 calc R U . D 2
H5B_70 H 0.232622 0.751590 0.589727 0.042 Uiso 1 1 calc R U . D 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 C2_1 1.547(10) . ?
B1_1 C14_1 1.554(10) . ?
B1_1 C1_2 1.605(9) . ?
B1_1 W1_4 2.531(8) . ?
C2_1 C7_1 1.444(8) . ?
C2_1 C3_1 1.458(9) . ?
C2_1 W1_4 2.432(6) . ?
C3_1 C4_1 1.358(9) . ?
C4_1 C5_1 1.417(9) . ?
C5_1 C6_1 1.358(9) . ?
C6_1 C7_1 1.441(8) . ?
C7_1 B8_1 1.545(9) . ?
C7_1 W1_4 2.471(6) . ?
B8_1 C9_1 1.518(9) . ?
B8_1 C1_5 1.633(9) . ?
B8_1 W1_4 2.555(8) . ?
C9_1 C14_1 1.452(8) . ?
C9_1 C10_1 1.467(8) . ?
C9_1 W1_4 2.461(6) . ?
C10_1 C11_1 1.351(9) . ?
C11_1 C12_1 1.413(9) . ?
C12_1 C13_1 1.359(9) . ?
C13_1 C14_1 1.446(8) . ?
C14_1 W1_4 2.437(6) . ?
C1_2 N2_2 1.313(7) . ?
C1_2 C5_2 1.532(8) . ?
N2_2 C1_3 1.470(7) . ?
N2_2 C3_2 1.562(6) . ?
C3_2 C6_2 1.496(7) . ?
C3_2 C4_2 1.511(7) . ?
C3_2 C7_2 1.548(6) . ?
C4_2 C5_2 1.545(7) . ?
C5_2 C9_2 1.536(7) . ?
C5_2 C8_2 1.536(9) . ?
C1_3 C2_3 1.395(7) . ?
C1_3 C6_3 1.419(7) . ?
C2_3 C3_3 1.394(7) . ?
C2_3 C7_3 1.525(7) . ?
C3_3 C4_3 1.386(7) . ?
C4_3 C5_3 1.378(8) . ?
C5_3 C6_3 1.395(7) . ?
C6_3 C10_3 1.530(7) . ?
C7_3 C9_3 1.529(7) . ?
C7_3 C8_3 1.548(7) . ?
C10_3 C11_3 1.540(7) . ?
C10_3 C12_3 1.548(7) . ?
C1_5 N2_5 1.320(7) . ?
C1_5 C5_5 1.529(7) . ?
N2_5 C1_6 1.481(7) . ?
N2_5 C3_5 1.545(7) . ?
C3_5 C4_5 1.509(7) . ?
C3_5 C6_5 1.533(8) . ?
C3_5 C7_5 1.534(8) . ?
C4_5 C5_5 1.546(8) . ?
C5_5 C8_5 1.535(7) . ?
C5_5 C9_5 1.535(8) . ?
C1_6 C6_6 1.408(7) . ?
C1_6 C2_6 1.424(8) . ?
C2_6 C3_6 1.390(8) . ?
C2_6 C7_6 1.525(8) . ?
C3_6 C4_6 1.376(9) . ?
C4_6 C5_6 1.376(9) . ?
C5_6 C6_6 1.396(8) . ?
C6_6 C10_6 1.509(8) . ?
C7_6 C9_6 1.538(7) . ?
C7_6 C8_6 1.543(7) . ?
C10_6 C12_6 1.531(8) . ?
C10_6 C11_6 1.549(9) . ?
O1_7 C2_7 1.432(6) . ?
O1_7 C5_7 1.433(6) . ?
C2_7 C3_7 1.514(7) . ?
C3_7 C4_7 1.518(8) . ?
C4_7 C5_7 1.519(8) . ?
B1_10 C14_10 1.519(10) . ?
B1_10 C2_10 1.549(9) . ?
B1_10 C1_20 1.621(9) . ?
B1_10 W1_40 2.559(8) . ?
C2_10 C3_10 1.430(9) . ?
C2_10 C7_10 1.461(8) . ?
C2_10 W1_40 2.480(6) . ?
C3_10 C4_10 1.367(9) . ?
C4_10 C5_10 1.418(9) . ?
C5_10 C6_10 1.356(9) . ?
C6_10 C7_10 1.450(9) . ?
C7_10 B8_10 1.504(10) . ?
C7_10 W1_40 2.463(6) . ?
B8_10 C9_10 1.534(9) . ?
B8_10 C1_50 1.630(9) . ?
B8_10 W1_40 2.513(8) . ?
C9_10 C10_10 1.456(9) . ?
C9_10 C14_10 1.464(8) . ?
C9_10 W1_40 2.416(6) . ?
C10_10 C11_10 1.351(9) . ?
C11_10 C12_10 1.430(9) . ?
C12_10 C13_10 1.352(9) . ?
C13_10 C14_10 1.447(9) . ?
C14_10 W1_40 2.440(7) . ?
C1_20 N2_20 1.301(8) . ?
C1_20 C5_20 1.536(7) . ?
N2_20 C1_30 1.488(6) . ?
N2_20 C3_20 1.571(7) . ?
C3_20 C9_20 1.509(8) . ?
C3_20 C4_20 1.510(7) . ?
C3_20 C8_20 1.533(8) . ?
C4_20 C5_20 1.533(8) . ?
C5_20 C7_20 1.539(8) . ?
C5_20 C6_20 1.540(7) . ?
C1_30 C2_30 1.398(7) . ?
C1_30 C6_30 1.422(8) . ?
C2_30 C3_30 1.399(8) . ?
C2_30 C7_30 1.521(8) . ?
C3_30 C4_30 1.373(9) . ?
C4_30 C5_30 1.370(8) . ?
C5_30 C6_30 1.393(8) . ?
C6_30 C10_30 1.528(7) . ?
C7_30 C9_30 1.525(8) . ?
C7_30 C8_30 1.537(9) . ?
C10_30 C11_30 1.534(7) . ?
C10_30 C12_30 1.547(7) . ?
W1_40 C3_40 1.936(6) . ?
W1_40 C4_40 1.947(6) . ?
W1_40 C2_40 1.956(6) . ?
C2_40 O5_40 1.168(7) . ?
C3_40 O6_40 1.166(7) . ?
C4_40 O7_40 1.178(7) . ?
W1_4 C4_4 1.922(5) . ?
W1_4 C3_4 1.925(6) . ?
W1_4 C2_4 1.932(6) . ?
C2_4 O5_4 1.174(7) . ?
C3_4 O6_4 1.180(7) . ?
C4_4 O7_4 1.194(6) . ?
C1_50 N2_50 1.311(7) . ?
C1_50 C5_50 1.542(8) . ?
N2_50 C1_60 1.487(7) . ?
N2_50 C3_50 1.555(6) . ?
C3_50 C6_50 1.521(7) . ?
C3_50 C7_50 1.523(7) . ?
C3_50 C4_50 1.525(7) . ?
C4_50 C5_50 1.521(7) . ?
C5_50 C9_50 1.530(7) . ?
C5_50 C8_50 1.560(9) . ?
C1_60 C6_60 1.398(7) . ?
C1_60 C2_60 1.416(7) . ?
C2_60 C3_60 1.401(7) . ?
C2_60 C7_60 1.531(7) . ?
C3_60 C4_60 1.375(8) . ?
C4_60 C5_60 1.367(7) . ?
C5_60 C6_60 1.409(8) . ?
C6_60 C10_60 1.527(7) . ?
C7_60 C8_60 1.542(8) . ?
C7_60 C9_60 1.548(7) . ?
C10_60 C11_60 1.532(7) . ?
C10_60 C12_60 1.541(7) . ?
O1_70 C5_70 1.428(7) . ?
O1_70 C2_70 1.436(6) . ?
C2_70 C3_70 1.517(8) . ?
C3_70 C4_70 1.544(9) . ?
C4_70 C5_70 1.507(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2_1 B1_1 C14_1 116.1(6) . . ?
C2_1 B1_1 C1_2 116.7(6) . . ?
C14_1 B1_1 C1_2 127.2(6) . . ?
C2_1 B1_1 W1_4 68.4(4) . . ?
C14_1 B1_1 W1_4 68.5(4) . . ?
C1_2 B1_1 W1_4 134.2(4) . . ?
C7_1 C2_1 C3_1 116.4(5) . . ?
C7_1 C2_1 B1_1 122.4(6) . . ?
C3_1 C2_1 B1_1 121.2(6) . . ?
C7_1 C2_1 W1_4 74.4(4) . . ?
C3_1 C2_1 W1_4 120.1(5) . . ?
B1_1 C2_1 W1_4 75.3(4) . . ?
C4_1 C3_1 C2_1 123.0(6) . . ?
C3_1 C4_1 C5_1 119.9(6) . . ?
C6_1 C5_1 C4_1 119.8(6) . . ?
C5_1 C6_1 C7_1 122.9(6) . . ?
C6_1 C7_1 C2_1 118.0(5) . . ?
C6_1 C7_1 B8_1 122.3(5) . . ?
C2_1 C7_1 B8_1 119.6(5) . . ?
C6_1 C7_1 W1_4 122.1(4) . . ?
C2_1 C7_1 W1_4 71.4(3) . . ?
B8_1 C7_1 W1_4 75.1(4) . . ?
C9_1 B8_1 C7_1 118.7(5) . . ?
C9_1 B8_1 C1_5 117.2(5) . . ?
C7_1 B8_1 C1_5 124.1(5) . . ?
C9_1 B8_1 W1_4 69.0(4) . . ?
C7_1 B8_1 W1_4 69.1(3) . . ?
C1_5 B8_1 W1_4 136.0(4) . . ?
C14_1 C9_1 C10_1 116.7(5) . . ?
C14_1 C9_1 B8_1 121.1(5) . . ?
C10_1 C9_1 B8_1 122.2(5) . . ?
C14_1 C9_1 W1_4 71.8(3) . . ?
C10_1 C9_1 W1_4 122.9(4) . . ?
B8_1 C9_1 W1_4 75.8(4) . . ?
C11_1 C10_1 C9_1 123.4(6) . . ?
C10_1 C11_1 C12_1 119.2(5) . . ?
C13_1 C12_1 C11_1 120.7(6) . . ?
C12_1 C13_1 C14_1 123.0(6) . . ?
C13_1 C14_1 C9_1 117.0(5) . . ?
C13_1 C14_1 B1_1 122.1(5) . . ?
C9_1 C14_1 B1_1 120.9(5) . . ?
C13_1 C14_1 W1_4 122.0(4) . . ?
C9_1 C14_1 W1_4 73.7(3) . . ?
B1_1 C14_1 W1_4 75.1(4) . . ?
N2_2 C1_2 C5_2 109.6(5) . . ?
N2_2 C1_2 B1_1 123.0(5) . . ?
C5_2 C1_2 B1_1 127.3(5) . . ?
C1_2 N2_2 C1_3 127.5(4) . . ?
C1_2 N2_2 C3_2 112.5(4) . . ?
C1_3 N2_2 C3_2 119.8(4) . . ?
C6_2 C3_2 C4_2 114.3(4) . . ?
C6_2 C3_2 C7_2 109.2(4) . . ?
C4_2 C3_2 C7_2 111.8(4) . . ?
C6_2 C3_2 N2_2 112.6(4) . . ?
C4_2 C3_2 N2_2 99.4(4) . . ?
C7_2 C3_2 N2_2 109.2(4) . . ?
C3_2 C4_2 C5_2 106.6(4) . . ?
C1_2 C5_2 C9_2 114.7(5) . . ?
C1_2 C5_2 C8_2 108.4(5) . . ?
C9_2 C5_2 C8_2 107.6(5) . . ?
C1_2 C5_2 C4_2 103.2(5) . . ?
C9_2 C5_2 C4_2 112.7(4) . . ?
C8_2 C5_2 C4_2 110.2(5) . . ?
C2_3 C1_3 C6_3 120.6(5) . . ?
C2_3 C1_3 N2_2 121.8(5) . . ?
C6_3 C1_3 N2_2 117.5(5) . . ?
C3_3 C2_3 C1_3 119.1(5) . . ?
C3_3 C2_3 C7_3 115.7(5) . . ?
C1_3 C2_3 C7_3 125.1(5) . . ?
C4_3 C3_3 C2_3 121.5(5) . . ?
C5_3 C4_3 C3_3 118.5(5) . . ?
C4_3 C5_3 C6_3 122.8(5) . . ?
C5_3 C6_3 C1_3 117.5(5) . . ?
C5_3 C6_3 C10_3 116.0(5) . . ?
C1_3 C6_3 C10_3 126.5(5) . . ?
C2_3 C7_3 C9_3 111.3(4) . . ?
C2_3 C7_3 C8_3 110.0(4) . . ?
C9_3 C7_3 C8_3 109.9(4) . . ?
C6_3 C10_3 C11_3 109.4(4) . . ?
C6_3 C10_3 C12_3 112.9(4) . . ?
C11_3 C10_3 C12_3 107.0(4) . . ?
N2_5 C1_5 C5_5 110.2(5) . . ?
N2_5 C1_5 B8_1 123.9(5) . . ?
C5_5 C1_5 B8_1 125.8(5) . . ?
C1_5 N2_5 C1_6 125.8(4) . . ?
C1_5 N2_5 C3_5 111.8(4) . . ?
C1_6 N2_5 C3_5 122.4(4) . . ?
C4_5 C3_5 C6_5 112.9(5) . . ?
C4_5 C3_5 C7_5 112.7(5) . . ?
C6_5 C3_5 C7_5 108.4(5) . . ?
C4_5 C3_5 N2_5 101.0(4) . . ?
C6_5 C3_5 N2_5 108.4(4) . . ?
C7_5 C3_5 N2_5 113.2(4) . . ?
C3_5 C4_5 C5_5 106.6(4) . . ?
C1_5 C5_5 C8_5 107.4(4) . . ?
C1_5 C5_5 C9_5 114.8(5) . . ?
C8_5 C5_5 C9_5 109.0(5) . . ?
C1_5 C5_5 C4_5 103.3(4) . . ?
C8_5 C5_5 C4_5 108.9(5) . . ?
C9_5 C5_5 C4_5 113.0(5) . . ?
C6_6 C1_6 C2_6 121.2(5) . . ?
C6_6 C1_6 N2_5 121.5(5) . . ?
C2_6 C1_6 N2_5 117.2(5) . . ?
C3_6 C2_6 C1_6 117.0(5) . . ?
C3_6 C2_6 C7_6 116.8(5) . . ?
C1_6 C2_6 C7_6 126.2(5) . . ?
C4_6 C3_6 C2_6 122.9(6) . . ?
C5_6 C4_6 C3_6 118.9(6) . . ?
C4_6 C5_6 C6_6 122.3(6) . . ?
C5_6 C6_6 C1_6 117.7(5) . . ?
C5_6 C6_6 C10_6 116.8(5) . . ?
C1_6 C6_6 C10_6 125.6(5) . . ?
C2_6 C7_6 C9_6 111.3(5) . . ?
C2_6 C7_6 C8_6 110.9(5) . . ?
C9_6 C7_6 C8_6 107.9(4) . . ?
C6_6 C10_6 C12_6 112.0(5) . . ?
C6_6 C10_6 C11_6 110.3(5) . . ?
C12_6 C10_6 C11_6 108.4(5) . . ?
C2_7 O1_7 C5_7 109.0(4) . . ?
O1_7 C2_7 C3_7 107.4(5) . . ?
C2_7 C3_7 C4_7 101.6(5) . . ?
C3_7 C4_7 C5_7 101.7(5) . . ?
O1_7 C5_7 C4_7 105.1(4) . . ?
C14_10 B1_10 C2_10 118.4(6) . . ?
C14_10 B1_10 C1_20 124.7(6) . . ?
C2_10 B1_10 C1_20 116.9(5) . . ?
C14_10 B1_10 W1_40 68.1(4) . . ?
C2_10 B1_10 W1_40 69.4(4) . . ?
C1_20 B1_10 W1_40 136.1(4) . . ?
C3_10 C2_10 C7_10 118.0(6) . . ?
C3_10 C2_10 B1_10 122.3(6) . . ?
C7_10 C2_10 B1_10 119.7(5) . . ?
C3_10 C2_10 W1_40 122.3(4) . . ?
C7_10 C2_10 W1_40 72.2(3) . . ?
B1_10 C2_10 W1_40 74.9(4) . . ?
C4_10 C3_10 C2_10 123.2(6) . . ?
C3_10 C4_10 C5_10 119.5(6) . . ?
C6_10 C5_10 C4_10 119.6(6) . . ?
C5_10 C6_10 C7_10 124.0(6) . . ?
C6_10 C7_10 C2_10 115.7(6) . . ?
C6_10 C7_10 B8_10 123.3(6) . . ?
C2_10 C7_10 B8_10 120.9(6) . . ?
C6_10 C7_10 W1_40 121.5(4) . . ?
C2_10 C7_10 W1_40 73.5(3) . . ?
B8_10 C7_10 W1_40 74.2(4) . . ?
C7_10 B8_10 C9_10 119.1(6) . . ?
C7_10 B8_10 C1_50 124.9(6) . . ?
C9_10 B8_10 C1_50 116.0(6) . . ?
C7_10 B8_10 W1_40 70.6(4) . . ?
C9_10 B8_10 W1_40 68.5(4) . . ?
C1_50 B8_10 W1_40 134.2(5) . . ?
C10_10 C9_10 C14_10 116.6(5) . . ?
C10_10 C9_10 B8_10 123.3(6) . . ?
C14_10 C9_10 B8_10 120.0(6) . . ?
C10_10 C9_10 W1_40 122.6(5) . . ?
C14_10 C9_10 W1_40 73.3(3) . . ?
B8_10 C9_10 W1_40 75.4(4) . . ?
C11_10 C10_10 C9_10 123.5(6) . . ?
C10_10 C11_10 C12_10 119.6(6) . . ?
C13_10 C12_10 C11_10 119.9(6) . . ?
C12_10 C13_10 C14_10 123.5(6) . . ?
C13_10 C14_10 C9_10 116.9(5) . . ?
C13_10 C14_10 B1_10 122.6(5) . . ?
C9_10 C14_10 B1_10 120.5(5) . . ?
C13_10 C14_10 W1_40 123.7(4) . . ?
C9_10 C14_10 W1_40 71.6(4) . . ?
B1_10 C14_10 W1_40 76.6(4) . . ?
N2_20 C1_20 C5_20 110.0(5) . . ?
N2_20 C1_20 B1_10 124.7(5) . . ?
C5_20 C1_20 B1_10 125.3(5) . . ?
C1_20 N2_20 C1_30 127.3(4) . . ?
C1_20 N2_20 C3_20 112.4(4) . . ?
C1_30 N2_20 C3_20 120.3(4) . . ?
C9_20 C3_20 C4_20 113.2(5) . . ?
C9_20 C3_20 C8_20 109.2(5) . . ?
C4_20 C3_20 C8_20 112.8(5) . . ?
C9_20 C3_20 N2_20 113.1(4) . . ?
C4_20 C3_20 N2_20 100.1(4) . . ?
C8_20 C3_20 N2_20 108.1(4) . . ?
C3_20 C4_20 C5_20 106.8(4) . . ?
C4_20 C5_20 C1_20 103.7(5) . . ?
C4_20 C5_20 C7_20 112.5(5) . . ?
C1_20 C5_20 C7_20 113.4(5) . . ?
C4_20 C5_20 C6_20 110.3(5) . . ?
C1_20 C5_20 C6_20 108.4(5) . . ?
C7_20 C5_20 C6_20 108.3(5) . . ?
C2_30 C1_30 C6_30 120.7(5) . . ?
C2_30 C1_30 N2_20 121.8(5) . . ?
C6_30 C1_30 N2_20 117.4(5) . . ?
C1_30 C2_30 C3_30 118.1(5) . . ?
C1_30 C2_30 C7_30 125.6(5) . . ?
C3_30 C2_30 C7_30 116.3(5) . . ?
C4_30 C3_30 C2_30 122.2(5) . . ?
C5_30 C4_30 C3_30 119.0(6) . . ?
C4_30 C5_30 C6_30 122.4(5) . . ?
C5_30 C6_30 C1_30 117.6(5) . . ?
C5_30 C6_30 C10_30 116.4(5) . . ?
C1_30 C6_30 C10_30 126.0(5) . . ?
C2_30 C7_30 C9_30 111.6(5) . . ?
C2_30 C7_30 C8_30 110.5(5) . . ?
C9_30 C7_30 C8_30 109.4(5) . . ?
C6_30 C10_30 C11_30 110.8(4) . . ?
C6_30 C10_30 C12_30 110.6(5) . . ?
C11_30 C10_30 C12_30 107.7(4) . . ?
C3_40 W1_40 C4_40 87.1(2) . . ?
C3_40 W1_40 C2_40 82.5(2) . . ?
C4_40 W1_40 C2_40 85.9(2) . . ?
C3_40 W1_40 C9_10 88.1(2) . . ?
C4_40 W1_40 C9_10 124.5(2) . . ?
C2_40 W1_40 C9_10 147.8(2) . . ?
C3_40 W1_40 C14_10 94.8(2) . . ?
C4_40 W1_40 C14_10 159.1(2) . . ?
C2_40 W1_40 C14_10 115.0(2) . . ?
C9_10 W1_40 C14_10 35.08(19) . . ?
C3_40 W1_40 C7_10 145.6(2) . . ?
C4_40 W1_40 C7_10 91.0(2) . . ?
C2_40 W1_40 C7_10 131.7(2) . . ?
C9_10 W1_40 C7_10 64.9(2) . . ?
C14_10 W1_40 C7_10 75.6(2) . . ?
C3_40 W1_40 C2_10 159.6(2) . . ?
C4_40 W1_40 C2_10 112.3(2) . . ?
C2_40 W1_40 C2_10 104.42(19) . . ?
C9_10 W1_40 C2_10 75.80(19) . . ?
C14_10 W1_40 C2_10 64.8(2) . . ?
C7_10 W1_40 C2_10 34.39(19) . . ?
C3_40 W1_40 B8_10 111.0(2) . . ?
C4_40 W1_40 B8_10 96.6(2) . . ?
C2_40 W1_40 B8_10 166.4(2) . . ?
C9_10 W1_40 B8_10 36.2(2) . . ?
C14_10 W1_40 B8_10 63.2(2) . . ?
C7_10 W1_40 B8_10 35.2(2) . . ?
C2_10 W1_40 B8_10 62.2(2) . . ?
C3_40 W1_40 B1_10 125.0(2) . . ?
C4_40 W1_40 B1_10 147.9(2) . . ?
C2_40 W1_40 B1_10 98.2(2) . . ?
C9_10 W1_40 B1_10 62.7(2) . . ?
C14_10 W1_40 B1_10 35.3(2) . . ?
C7_10 W1_40 B1_10 62.4(2) . . ?
C2_10 W1_40 B1_10 35.8(2) . . ?
B8_10 W1_40 B1_10 72.6(2) . . ?
O5_40 C2_40 W1_40 174.9(4) . . ?
O6_40 C3_40 W1_40 179.7(6) . . ?
O7_40 C4_40 W1_40 178.3(5) . . ?
C4_4 W1_4 C3_4 82.7(2) . . ?
C4_4 W1_4 C2_4 87.3(2) . . ?
C3_4 W1_4 C2_4 86.6(2) . . ?
C4_4 W1_4 C2_1 136.6(2) . . ?
C3_4 W1_4 C2_1 88.8(2) . . ?
C2_4 W1_4 C2_1 134.8(2) . . ?
C4_4 W1_4 C14_1 139.7(2) . . ?
C3_4 W1_4 C14_1 137.0(2) . . ?
C2_4 W1_4 C14_1 88.5(2) . . ?
C2_1 W1_4 C14_1 65.4(2) . . ?
C4_4 W1_4 C9_1 109.0(2) . . ?
C3_4 W1_4 C9_1 164.2(2) . . ?
C2_4 W1_4 C9_1 104.1(2) . . ?
C2_1 W1_4 C9_1 75.4(2) . . ?
C14_1 W1_4 C9_1 34.48(18) . . ?
C4_4 W1_4 C7_1 106.8(2) . . ?
C3_4 W1_4 C7_1 102.4(2) . . ?
C2_4 W1_4 C7_1 164.0(2) . . ?
C2_1 W1_4 C7_1 34.24(19) . . ?
C14_1 W1_4 C7_1 75.9(2) . . ?
C9_1 W1_4 C7_1 64.6(2) . . ?
C4_4 W1_4 B1_1 168.9(2) . . ?
C3_4 W1_4 B1_1 103.6(2) . . ?
C2_4 W1_4 B1_1 102.0(2) . . ?
C2_1 W1_4 B1_1 36.3(2) . . ?
C14_1 W1_4 B1_1 36.4(2) . . ?
C9_1 W1_4 B1_1 63.2(2) . . ?
C7_1 W1_4 B1_1 63.2(2) . . ?
C4_4 W1_4 B8_1 95.8(2) . . ?
C3_4 W1_4 B8_1 135.8(2) . . ?
C2_4 W1_4 B8_1 137.5(2) . . ?
C2_1 W1_4 B8_1 62.3(2) . . ?
C14_1 W1_4 B8_1 62.4(2) . . ?
C9_1 W1_4 B8_1 35.17(19) . . ?
C7_1 W1_4 B8_1 35.7(2) . . ?
B1_1 W1_4 B8_1 73.3(2) . . ?
O5_4 C2_4 W1_4 178.4(5) . . ?
O6_4 C3_4 W1_4 178.5(5) . . ?
O7_4 C4_4 W1_4 175.0(5) . . ?
N2_50 C1_50 C5_50 109.0(5) . . ?
N2_50 C1_50 B8_10 125.3(5) . . ?
C5_50 C1_50 B8_10 125.7(5) . . ?
C1_50 N2_50 C1_60 127.6(4) . . ?
C1_50 N2_50 C3_50 113.9(4) . . ?
C1_60 N2_50 C3_50 118.4(4) . . ?
C6_50 C3_50 C7_50 108.5(4) . . ?
C6_50 C3_50 C4_50 113.0(4) . . ?
C7_50 C3_50 C4_50 111.8(4) . . ?
C6_50 C3_50 N2_50 113.4(4) . . ?
C7_50 C3_50 N2_50 109.1(4) . . ?
C4_50 C3_50 N2_50 101.0(4) . . ?
C5_50 C4_50 C3_50 107.7(4) . . ?
C4_50 C5_50 C9_50 111.4(5) . . ?
C4_50 C5_50 C1_50 103.0(5) . . ?
C9_50 C5_50 C1_50 118.0(5) . . ?
C4_50 C5_50 C8_50 112.7(5) . . ?
C9_50 C5_50 C8_50 107.3(5) . . ?
C1_50 C5_50 C8_50 104.4(5) . . ?
C6_60 C1_60 C2_60 121.1(5) . . ?
C6_60 C1_60 N2_50 119.3(5) . . ?
C2_60 C1_60 N2_50 119.4(5) . . ?
C3_60 C2_60 C1_60 117.1(5) . . ?
C3_60 C2_60 C7_60 115.0(4) . . ?
C1_60 C2_60 C7_60 127.7(5) . . ?
C4_60 C3_60 C2_60 122.3(5) . . ?
C5_60 C4_60 C3_60 119.7(5) . . ?
C4_60 C5_60 C6_60 121.1(5) . . ?
C1_60 C6_60 C5_60 118.4(5) . . ?
C1_60 C6_60 C10_60 126.4(5) . . ?
C5_60 C6_60 C10_60 115.1(5) . . ?
C2_60 C7_60 C8_60 109.3(4) . . ?
C2_60 C7_60 C9_60 113.6(4) . . ?
C8_60 C7_60 C9_60 107.6(4) . . ?
C6_60 C10_60 C11_60 112.6(4) . . ?
C6_60 C10_60 C12_60 110.5(4) . . ?
C11_60 C10_60 C12_60 108.9(4) . . ?
C5_70 O1_70 C2_70 108.6(4) . . ?
O1_70 C2_70 C3_70 108.0(5) . . ?
C2_70 C3_70 C4_70 101.5(5) . . ?
C5_70 C4_70 C3_70 101.4(5) . . ?
O1_70 C5_70 C4_70 105.4(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
C14_1 B1_1 C2_1 C7_1 9.6(9) . . . . ?
C1_2 B1_1 C2_1 C7_1 -169.9(6) . . . . ?
W1_4 B1_1 C2_1 C7_1 60.3(6) . . . . ?
C14_1 B1_1 C2_1 C3_1 -167.3(6) . . . . ?
C1_2 B1_1 C2_1 C3_1 13.2(9) . . . . ?
W1_4 B1_1 C2_1 C3_1 -116.6(6) . . . . ?
C14_1 B1_1 C2_1 W1_4 -50.7(5) . . . . ?
C1_2 B1_1 C2_1 W1_4 129.8(5) . . . . ?
C7_1 C2_1 C3_1 C4_1 2.9(10) . . . . ?
B1_1 C2_1 C3_1 C4_1 179.9(6) . . . . ?
W1_4 C2_1 C3_1 C4_1 89.4(7) . . . . ?
C2_1 C3_1 C4_1 C5_1 -2.6(11) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.2(11) . . . . ?
C4_1 C5_1 C6_1 C7_1 1.7(11) . . . . ?
C5_1 C6_1 C7_1 C2_1 -1.3(10) . . . . ?
C5_1 C6_1 C7_1 B8_1 -178.1(7) . . . . ?
C5_1 C6_1 C7_1 W1_4 -85.9(8) . . . . ?
C3_1 C2_1 C7_1 C6_1 -0.9(9) . . . . ?
B1_1 C2_1 C7_1 C6_1 -177.9(6) . . . . ?
W1_4 C2_1 C7_1 C6_1 -117.2(6) . . . . ?
C3_1 C2_1 C7_1 B8_1 176.0(6) . . . . ?
B1_1 C2_1 C7_1 B8_1 -1.0(9) . . . . ?
W1_4 C2_1 C7_1 B8_1 59.8(5) . . . . ?
C3_1 C2_1 C7_1 W1_4 116.2(6) . . . . ?
B1_1 C2_1 C7_1 W1_4 -60.8(6) . . . . ?
C6_1 C7_1 B8_1 C9_1 168.7(6) . . . . ?
C2_1 C7_1 B8_1 C9_1 -8.1(9) . . . . ?
W1_4 C7_1 B8_1 C9_1 49.8(6) . . . . ?
C6_1 C7_1 B8_1 C1_5 -13.3(10) . . . . ?
C2_1 C7_1 B8_1 C1_5 169.9(6) . . . . ?
W1_4 C7_1 B8_1 C1_5 -132.2(6) . . . . ?
C6_1 C7_1 B8_1 W1_4 118.9(6) . . . . ?
C2_1 C7_1 B8_1 W1_4 -57.9(5) . . . . ?
C7_1 B8_1 C9_1 C14_1 8.2(9) . . . . ?
C1_5 B8_1 C9_1 C14_1 -169.9(5) . . . . ?
W1_4 B8_1 C9_1 C14_1 58.1(5) . . . . ?
C7_1 B8_1 C9_1 C10_1 -170.1(6) . . . . ?
C1_5 B8_1 C9_1 C10_1 11.8(9) . . . . ?
W1_4 B8_1 C9_1 C10_1 -120.2(6) . . . . ?
C7_1 B8_1 C9_1 W1_4 -49.9(5) . . . . ?
C1_5 B8_1 C9_1 W1_4 132.0(5) . . . . ?
C14_1 C9_1 C10_1 C11_1 0.2(9) . . . . ?
B8_1 C9_1 C10_1 C11_1 178.6(6) . . . . ?
W1_4 C9_1 C10_1 C11_1 85.0(7) . . . . ?
C9_1 C10_1 C11_1 C12_1 -1.1(10) . . . . ?
C10_1 C11_1 C12_1 C13_1 1.5(10) . . . . ?
C11_1 C12_1 C13_1 C14_1 -1.0(10) . . . . ?
C12_1 C13_1 C14_1 C9_1 0.0(10) . . . . ?
C12_1 C13_1 C14_1 B1_1 -178.8(7) . . . . ?
C12_1 C13_1 C14_1 W1_4 -86.9(7) . . . . ?
C10_1 C9_1 C14_1 C13_1 0.4(8) . . . . ?
B8_1 C9_1 C14_1 C13_1 -178.1(6) . . . . ?
W1_4 C9_1 C14_1 C13_1 -118.0(6) . . . . ?
C10_1 C9_1 C14_1 B1_1 179.2(6) . . . . ?
B8_1 C9_1 C14_1 B1_1 0.8(9) . . . . ?
W1_4 C9_1 C14_1 B1_1 60.8(5) . . . . ?
C10_1 C9_1 C14_1 W1_4 118.4(5) . . . . ?
B8_1 C9_1 C14_1 W1_4 -60.0(6) . . . . ?
C2_1 B1_1 C14_1 C13_1 169.3(6) . . . . ?
C1_2 B1_1 C14_1 C13_1 -11.2(10) . . . . ?
W1_4 B1_1 C14_1 C13_1 118.7(6) . . . . ?
C2_1 B1_1 C14_1 C9_1 -9.4(9) . . . . ?
C1_2 B1_1 C14_1 C9_1 170.0(6) . . . . ?
W1_4 B1_1 C14_1 C9_1 -60.1(5) . . . . ?
C2_1 B1_1 C14_1 W1_4 50.7(5) . . . . ?
C1_2 B1_1 C14_1 W1_4 -129.9(7) . . . . ?
C2_1 B1_1 C1_2 N2_2 80.4(8) . . . . ?
C14_1 B1_1 C1_2 N2_2 -99.0(8) . . . . ?
W1_4 B1_1 C1_2 N2_2 165.5(5) . . . . ?
C2_1 B1_1 C1_2 C5_2 -94.9(8) . . . . ?
C14_1 B1_1 C1_2 C5_2 85.6(8) . . . . ?
W1_4 B1_1 C1_2 C5_2 -9.8(10) . . . . ?
C5_2 C1_2 N2_2 C1_3 -161.2(5) . . . . ?
B1_1 C1_2 N2_2 C1_3 22.8(9) . . . . ?
C5_2 C1_2 N2_2 C3_2 14.0(6) . . . . ?
B1_1 C1_2 N2_2 C3_2 -162.1(5) . . . . ?
C1_2 N2_2 C3_2 C6_2 -148.5(5) . . . . ?
C1_3 N2_2 C3_2 C6_2 27.1(6) . . . . ?
C1_2 N2_2 C3_2 C4_2 -27.1(5) . . . . ?
C1_3 N2_2 C3_2 C4_2 148.5(4) . . . . ?
C1_2 N2_2 C3_2 C7_2 90.0(5) . . . . ?
C1_3 N2_2 C3_2 C7_2 -94.4(5) . . . . ?
C6_2 C3_2 C4_2 C5_2 148.5(4) . . . . ?
C7_2 C3_2 C4_2 C5_2 -86.8(5) . . . . ?
N2_2 C3_2 C4_2 C5_2 28.3(5) . . . . ?
N2_2 C1_2 C5_2 C9_2 -117.9(5) . . . . ?
B1_1 C1_2 C5_2 C9_2 58.0(8) . . . . ?
N2_2 C1_2 C5_2 C8_2 121.9(5) . . . . ?
B1_1 C1_2 C5_2 C8_2 -62.3(8) . . . . ?
N2_2 C1_2 C5_2 C4_2 5.0(6) . . . . ?
B1_1 C1_2 C5_2 C4_2 -179.1(6) . . . . ?
C3_2 C4_2 C5_2 C1_2 -22.2(5) . . . . ?
C3_2 C4_2 C5_2 C9_2 102.1(5) . . . . ?
C3_2 C4_2 C5_2 C8_2 -137.7(5) . . . . ?
C1_2 N2_2 C1_3 C2_3 -97.3(7) . . . . ?
C3_2 N2_2 C1_3 C2_3 87.8(6) . . . . ?
C1_2 N2_2 C1_3 C6_3 87.5(6) . . . . ?
C3_2 N2_2 C1_3 C6_3 -87.4(6) . . . . ?
C6_3 C1_3 C2_3 C3_3 -1.1(7) . . . . ?
N2_2 C1_3 C2_3 C3_3 -176.2(4) . . . . ?
C6_3 C1_3 C2_3 C7_3 178.0(5) . . . . ?
N2_2 C1_3 C2_3 C7_3 2.9(7) . . . . ?
C1_3 C2_3 C3_3 C4_3 1.5(8) . . . . ?
C7_3 C2_3 C3_3 C4_3 -177.7(5) . . . . ?
C2_3 C3_3 C4_3 C5_3 -1.0(8) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.1(8) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.3(8) . . . . ?
C4_3 C5_3 C6_3 C10_3 -178.9(5) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.2(7) . . . . ?
N2_2 C1_3 C6_3 C5_3 175.5(4) . . . . ?
C2_3 C1_3 C6_3 C10_3 179.3(5) . . . . ?
N2_2 C1_3 C6_3 C10_3 -5.4(7) . . . . ?
C3_3 C2_3 C7_3 C9_3 -57.9(6) . . . . ?
C1_3 C2_3 C7_3 C9_3 123.0(5) . . . . ?
C3_3 C2_3 C7_3 C8_3 64.2(6) . . . . ?
C1_3 C2_3 C7_3 C8_3 -114.9(6) . . . . ?
C5_3 C6_3 C10_3 C11_3 60.4(6) . . . . ?
C1_3 C6_3 C10_3 C11_3 -118.7(5) . . . . ?
C5_3 C6_3 C10_3 C12_3 -58.7(6) . . . . ?
C1_3 C6_3 C10_3 C12_3 122.2(5) . . . . ?
C9_1 B8_1 C1_5 N2_5 87.7(8) . . . . ?
C7_1 B8_1 C1_5 N2_5 -90.2(7) . . . . ?
W1_4 B8_1 C1_5 N2_5 175.1(4) . . . . ?
C9_1 B8_1 C1_5 C5_5 -88.8(7) . . . . ?
C7_1 B8_1 C1_5 C5_5 93.2(8) . . . . ?
W1_4 B8_1 C1_5 C5_5 -1.5(9) . . . . ?
C5_5 C1_5 N2_5 C1_6 -166.3(5) . . . . ?
B8_1 C1_5 N2_5 C1_6 16.7(8) . . . . ?
C5_5 C1_5 N2_5 C3_5 14.6(6) . . . . ?
B8_1 C1_5 N2_5 C3_5 -162.5(5) . . . . ?
C1_5 N2_5 C3_5 C4_5 -25.5(6) . . . . ?
C1_6 N2_5 C3_5 C4_5 155.3(5) . . . . ?
C1_5 N2_5 C3_5 C6_5 93.4(5) . . . . ?
C1_6 N2_5 C3_5 C6_5 -85.8(6) . . . . ?
C1_5 N2_5 C3_5 C7_5 -146.3(5) . . . . ?
C1_6 N2_5 C3_5 C7_5 34.6(7) . . . . ?
C6_5 C3_5 C4_5 C5_5 -90.1(5) . . . . ?
C7_5 C3_5 C4_5 C5_5 146.5(5) . . . . ?
N2_5 C3_5 C4_5 C5_5 25.4(5) . . . . ?
N2_5 C1_5 C5_5 C8_5 117.6(5) . . . . ?
B8_1 C1_5 C5_5 C8_5 -65.5(7) . . . . ?
N2_5 C1_5 C5_5 C9_5 -121.0(5) . . . . ?
B8_1 C1_5 C5_5 C9_5 56.0(7) . . . . ?
N2_5 C1_5 C5_5 C4_5 2.5(6) . . . . ?
B8_1 C1_5 C5_5 C4_5 179.5(5) . . . . ?
C3_5 C4_5 C5_5 C1_5 -18.5(6) . . . . ?
C3_5 C4_5 C5_5 C8_5 -132.5(5) . . . . ?
C3_5 C4_5 C5_5 C9_5 106.2(5) . . . . ?
C1_5 N2_5 C1_6 C6_6 -88.0(7) . . . . ?
C3_5 N2_5 C1_6 C6_6 91.1(6) . . . . ?
C1_5 N2_5 C1_6 C2_6 94.1(6) . . . . ?
C3_5 N2_5 C1_6 C2_6 -86.8(6) . . . . ?
C6_6 C1_6 C2_6 C3_6 0.8(8) . . . . ?
N2_5 C1_6 C2_6 C3_6 178.7(4) . . . . ?
C6_6 C1_6 C2_6 C7_6 -178.1(5) . . . . ?
N2_5 C1_6 C2_6 C7_6 -0.2(8) . . . . ?
C1_6 C2_6 C3_6 C4_6 0.2(8) . . . . ?
C7_6 C2_6 C3_6 C4_6 179.2(5) . . . . ?
C2_6 C3_6 C4_6 C5_6 -1.1(9) . . . . ?
C3_6 C4_6 C5_6 C6_6 1.0(9) . . . . ?
C4_6 C5_6 C6_6 C1_6 0.0(9) . . . . ?
C4_6 C5_6 C6_6 C10_6 -178.8(5) . . . . ?
C2_6 C1_6 C6_6 C5_6 -0.9(8) . . . . ?
N2_5 C1_6 C6_6 C5_6 -178.7(5) . . . . ?
C2_6 C1_6 C6_6 C10_6 177.8(5) . . . . ?
N2_5 C1_6 C6_6 C10_6 0.0(8) . . . . ?
C3_6 C2_6 C7_6 C9_6 -60.5(6) . . . . ?
C1_6 C2_6 C7_6 C9_6 118.3(6) . . . . ?
C3_6 C2_6 C7_6 C8_6 59.6(6) . . . . ?
C1_6 C2_6 C7_6 C8_6 -121.5(6) . . . . ?
C5_6 C6_6 C10_6 C12_6 -55.7(7) . . . . ?
C1_6 C6_6 C10_6 C12_6 125.6(6) . . . . ?
C5_6 C6_6 C10_6 C11_6 65.0(7) . . . . ?
C1_6 C6_6 C10_6 C11_6 -113.7(6) . . . . ?
C5_7 O1_7 C2_7 C3_7 -4.4(6) . . . . ?
O1_7 C2_7 C3_7 C4_7 26.7(6) . . . . ?
C2_7 C3_7 C4_7 C5_7 -37.3(6) . . . . ?
C2_7 O1_7 C5_7 C4_7 -20.0(6) . . . . ?
C3_7 C4_7 C5_7 O1_7 36.0(6) . . . . ?
C14_10 B1_10 C2_10 C3_10 -167.8(6) . . . . ?
C1_20 B1_10 C2_10 C3_10 13.3(9) . . . . ?
W1_40 B1_10 C2_10 C3_10 -119.0(6) . . . . ?
C14_10 B1_10 C2_10 C7_10 9.8(9) . . . . ?
C1_20 B1_10 C2_10 C7_10 -169.0(5) . . . . ?
W1_40 B1_10 C2_10 C7_10 58.7(5) . . . . ?
C14_10 B1_10 C2_10 W1_40 -48.9(5) . . . . ?
C1_20 B1_10 C2_10 W1_40 132.3(6) . . . . ?
C7_10 C2_10 C3_10 C4_10 -0.1(10) . . . . ?
B1_10 C2_10 C3_10 C4_10 177.6(6) . . . . ?
W1_40 C2_10 C3_10 C4_10 85.6(7) . . . . ?
C2_10 C3_10 C4_10 C5_10 -0.2(10) . . . . ?
C3_10 C4_10 C5_10 C6_10 0.4(10) . . . . ?
C4_10 C5_10 C6_10 C7_10 -0.3(10) . . . . ?
C5_10 C6_10 C7_10 C2_10 0.0(10) . . . . ?
C5_10 C6_10 C7_10 B8_10 -176.9(7) . . . . ?
C5_10 C6_10 C7_10 W1_40 -85.7(7) . . . . ?
C3_10 C2_10 C7_10 C6_10 0.2(9) . . . . ?
B1_10 C2_10 C7_10 C6_10 -177.5(6) . . . . ?
W1_40 C2_10 C7_10 C6_10 -117.5(5) . . . . ?
C3_10 C2_10 C7_10 B8_10 177.2(6) . . . . ?
B1_10 C2_10 C7_10 B8_10 -0.6(9) . . . . ?
W1_40 C2_10 C7_10 B8_10 59.5(6) . . . . ?
C3_10 C2_10 C7_10 W1_40 117.7(6) . . . . ?
B1_10 C2_10 C7_10 W1_40 -60.1(5) . . . . ?
C6_10 C7_10 B8_10 C9_10 167.7(6) . . . . ?
C2_10 C7_10 B8_10 C9_10 -9.0(10) . . . . ?
W1_40 C7_10 B8_10 C9_10 50.1(6) . . . . ?
C6_10 C7_10 B8_10 C1_50 -13.3(11) . . . . ?
C2_10 C7_10 B8_10 C1_50 170.0(6) . . . . ?
W1_40 C7_10 B8_10 C1_50 -130.9(7) . . . . ?
C6_10 C7_10 B8_10 W1_40 117.6(6) . . . . ?
C2_10 C7_10 B8_10 W1_40 -59.1(5) . . . . ?
C7_10 B8_10 C9_10 C10_10 -170.7(7) . . . . ?
C1_50 B8_10 C9_10 C10_10 10.2(10) . . . . ?
W1_40 B8_10 C9_10 C10_10 -119.7(7) . . . . ?
C7_10 B8_10 C9_10 C14_10 9.4(10) . . . . ?
C1_50 B8_10 C9_10 C14_10 -169.7(6) . . . . ?
W1_40 B8_10 C9_10 C14_10 60.4(5) . . . . ?
C7_10 B8_10 C9_10 W1_40 -51.1(6) . . . . ?
C1_50 B8_10 C9_10 W1_40 129.9(6) . . . . ?
C14_10 C9_10 C10_10 C11_10 0.0(10) . . . . ?
B8_10 C9_10 C10_10 C11_10 -179.9(6) . . . . ?
W1_40 C9_10 C10_10 C11_10 86.6(8) . . . . ?
C9_10 C10_10 C11_10 C12_10 0.8(10) . . . . ?
C10_10 C11_10 C12_10 C13_10 -1.2(10) . . . . ?
C11_10 C12_10 C13_10 C14_10 0.8(11) . . . . ?
C12_10 C13_10 C14_10 C9_10 0.1(10) . . . . ?
C12_10 C13_10 C14_10 B1_10 179.5(7) . . . . ?
C12_10 C13_10 C14_10 W1_40 -84.9(8) . . . . ?
C10_10 C9_10 C14_10 C13_10 -0.4(9) . . . . ?
B8_10 C9_10 C14_10 C13_10 179.4(6) . . . . ?
W1_40 C9_10 C14_10 C13_10 -119.1(6) . . . . ?
C10_10 C9_10 C14_10 B1_10 -179.9(6) . . . . ?
B8_10 C9_10 C14_10 B1_10 -0.1(9) . . . . ?
W1_40 C9_10 C14_10 B1_10 61.4(6) . . . . ?
C10_10 C9_10 C14_10 W1_40 118.7(6) . . . . ?
B8_10 C9_10 C14_10 W1_40 -61.5(6) . . . . ?
C2_10 B1_10 C14_10 C13_10 171.1(6) . . . . ?
C1_20 B1_10 C14_10 C13_10 -10.2(10) . . . . ?
W1_40 B1_10 C14_10 C13_10 121.6(6) . . . . ?
C2_10 B1_10 C14_10 C9_10 -9.4(9) . . . . ?
C1_20 B1_10 C14_10 C9_10 169.3(6) . . . . ?
W1_40 B1_10 C14_10 C9_10 -58.9(5) . . . . ?
C2_10 B1_10 C14_10 W1_40 49.5(6) . . . . ?
C1_20 B1_10 C14_10 W1_40 -131.8(6) . . . . ?
C14_10 B1_10 C1_20 N2_20 -93.4(8) . . . . ?
C2_10 B1_10 C1_20 N2_20 85.4(8) . . . . ?
W1_40 B1_10 C1_20 N2_20 172.9(5) . . . . ?
C14_10 B1_10 C1_20 C5_20 89.9(8) . . . . ?
C2_10 B1_10 C1_20 C5_20 -91.3(7) . . . . ?
W1_40 B1_10 C1_20 C5_20 -3.7(9) . . . . ?
C5_20 C1_20 N2_20 C1_30 -168.1(5) . . . . ?
B1_10 C1_20 N2_20 C1_30 14.8(9) . . . . ?
C5_20 C1_20 N2_20 C3_20 11.8(6) . . . . ?
B1_10 C1_20 N2_20 C3_20 -165.3(5) . . . . ?
C1_20 N2_20 C3_20 C9_20 -144.7(5) . . . . ?
C1_30 N2_20 C3_20 C9_20 35.1(6) . . . . ?
C1_20 N2_20 C3_20 C4_20 -23.9(6) . . . . ?
C1_30 N2_20 C3_20 C4_20 155.9(4) . . . . ?
C1_20 N2_20 C3_20 C8_20 94.3(5) . . . . ?
C1_30 N2_20 C3_20 C8_20 -85.9(6) . . . . ?
C9_20 C3_20 C4_20 C5_20 146.2(5) . . . . ?
C8_20 C3_20 C4_20 C5_20 -89.1(5) . . . . ?
N2_20 C3_20 C4_20 C5_20 25.6(5) . . . . ?
C3_20 C4_20 C5_20 C1_20 -20.5(6) . . . . ?
C3_20 C4_20 C5_20 C7_20 102.4(5) . . . . ?
C3_20 C4_20 C5_20 C6_20 -136.4(5) . . . . ?
N2_20 C1_20 C5_20 C4_20 5.3(6) . . . . ?
B1_10 C1_20 C5_20 C4_20 -177.6(5) . . . . ?
N2_20 C1_20 C5_20 C7_20 -117.0(5) . . . . ?
B1_10 C1_20 C5_20 C7_20 60.1(7) . . . . ?
N2_20 C1_20 C5_20 C6_20 122.6(5) . . . . ?
B1_10 C1_20 C5_20 C6_20 -60.3(7) . . . . ?
C1_20 N2_20 C1_30 C2_30 -90.3(7) . . . . ?
C3_20 N2_20 C1_30 C2_30 89.9(6) . . . . ?
C1_20 N2_20 C1_30 C6_30 94.4(7) . . . . ?
C3_20 N2_20 C1_30 C6_30 -85.4(6) . . . . ?
C6_30 C1_30 C2_30 C3_30 -2.1(8) . . . . ?
N2_20 C1_30 C2_30 C3_30 -177.2(5) . . . . ?
C6_30 C1_30 C2_30 C7_30 177.0(5) . . . . ?
N2_20 C1_30 C2_30 C7_30 1.9(9) . . . . ?
C1_30 C2_30 C3_30 C4_30 1.0(9) . . . . ?
C7_30 C2_30 C3_30 C4_30 -178.2(6) . . . . ?
C2_30 C3_30 C4_30 C5_30 0.3(9) . . . . ?
C3_30 C4_30 C5_30 C6_30 -0.5(9) . . . . ?
C4_30 C5_30 C6_30 C1_30 -0.6(9) . . . . ?
C4_30 C5_30 C6_30 C10_30 179.5(5) . . . . ?
C2_30 C1_30 C6_30 C5_30 1.9(8) . . . . ?
N2_20 C1_30 C6_30 C5_30 177.3(5) . . . . ?
C2_30 C1_30 C6_30 C10_30 -178.2(5) . . . . ?
N2_20 C1_30 C6_30 C10_30 -2.9(8) . . . . ?
C1_30 C2_30 C7_30 C9_30 123.6(6) . . . . ?
C3_30 C2_30 C7_30 C9_30 -57.2(7) . . . . ?
C1_30 C2_30 C7_30 C8_30 -114.5(6) . . . . ?
C3_30 C2_30 C7_30 C8_30 64.7(7) . . . . ?
C5_30 C6_30 C10_30 C11_30 60.8(7) . . . . ?
C1_30 C6_30 C10_30 C11_30 -119.1(6) . . . . ?
C5_30 C6_30 C10_30 C12_30 -58.6(6) . . . . ?
C1_30 C6_30 C10_30 C12_30 121.5(6) . . . . ?
C7_10 B8_10 C1_50 N2_50 -82.0(9) . . . . ?
C9_10 B8_10 C1_50 N2_50 97.1(7) . . . . ?
W1_40 B8_10 C1_50 N2_50 -178.4(5) . . . . ?
C7_10 B8_10 C1_50 C5_50 97.4(8) . . . . ?
C9_10 B8_10 C1_50 C5_50 -83.6(8) . . . . ?
W1_40 B8_10 C1_50 C5_50 0.9(10) . . . . ?
C5_50 C1_50 N2_50 C1_60 -173.3(5) . . . . ?
B8_10 C1_50 N2_50 C1_60 6.1(9) . . . . ?
C5_50 C1_50 N2_50 C3_50 10.8(6) . . . . ?
B8_10 C1_50 N2_50 C3_50 -169.8(5) . . . . ?
C1_50 N2_50 C3_50 C6_50 -117.3(5) . . . . ?
C1_60 N2_50 C3_50 C6_50 66.5(6) . . . . ?
C1_50 N2_50 C3_50 C7_50 121.7(5) . . . . ?
C1_60 N2_50 C3_50 C7_50 -54.6(6) . . . . ?
C1_50 N2_50 C3_50 C4_50 3.8(6) . . . . ?
C1_60 N2_50 C3_50 C4_50 -172.4(4) . . . . ?
C6_50 C3_50 C4_50 C5_50 104.5(5) . . . . ?
C7_50 C3_50 C4_50 C5_50 -132.8(5) . . . . ?
N2_50 C3_50 C4_50 C5_50 -17.0(5) . . . . ?
C3_50 C4_50 C5_50 C9_50 150.5(5) . . . . ?
C3_50 C4_50 C5_50 C1_50 23.1(6) . . . . ?
C3_50 C4_50 C5_50 C8_50 -88.9(5) . . . . ?
N2_50 C1_50 C5_50 C4_50 -20.9(6) . . . . ?
B8_10 C1_50 C5_50 C4_50 159.7(6) . . . . ?
N2_50 C1_50 C5_50 C9_50 -144.1(5) . . . . ?
B8_10 C1_50 C5_50 C9_50 36.5(9) . . . . ?
N2_50 C1_50 C5_50 C8_50 97.0(5) . . . . ?
B8_10 C1_50 C5_50 C8_50 -82.4(7) . . . . ?
C1_50 N2_50 C1_60 C6_60 -80.7(7) . . . . ?
C3_50 N2_50 C1_60 C6_60 95.0(5) . . . . ?
C1_50 N2_50 C1_60 C2_60 104.2(6) . . . . ?
C3_50 N2_50 C1_60 C2_60 -80.1(6) . . . . ?
C6_60 C1_60 C2_60 C3_60 -2.9(7) . . . . ?
N2_50 C1_60 C2_60 C3_60 172.1(4) . . . . ?
C6_60 C1_60 C2_60 C7_60 172.5(5) . . . . ?
N2_50 C1_60 C2_60 C7_60 -12.5(7) . . . . ?
C1_60 C2_60 C3_60 C4_60 2.8(7) . . . . ?
C7_60 C2_60 C3_60 C4_60 -173.2(5) . . . . ?
C2_60 C3_60 C4_60 C5_60 0.1(8) . . . . ?
C3_60 C4_60 C5_60 C6_60 -3.0(8) . . . . ?
C2_60 C1_60 C6_60 C5_60 0.3(7) . . . . ?
N2_50 C1_60 C6_60 C5_60 -174.8(4) . . . . ?
C2_60 C1_60 C6_60 C10_60 -178.1(4) . . . . ?
N2_50 C1_60 C6_60 C10_60 6.8(8) . . . . ?
C4_60 C5_60 C6_60 C1_60 2.8(8) . . . . ?
C4_60 C5_60 C6_60 C10_60 -178.7(5) . . . . ?
C3_60 C2_60 C7_60 C8_60 60.6(6) . . . . ?
C1_60 C2_60 C7_60 C8_60 -114.9(6) . . . . ?
C3_60 C2_60 C7_60 C9_60 -59.6(6) . . . . ?
C1_60 C2_60 C7_60 C9_60 124.9(5) . . . . ?
C1_60 C6_60 C10_60 C11_60 -117.6(6) . . . . ?
C5_60 C6_60 C10_60 C11_60 63.9(6) . . . . ?
C1_60 C6_60 C10_60 C12_60 120.4(6) . . . . ?
C5_60 C6_60 C10_60 C12_60 -58.1(6) . . . . ?
C5_70 O1_70 C2_70 C3_70 2.0(7) . . . . ?
O1_70 C2_70 C3_70 C4_70 21.4(7) . . . . ?
C2_70 C3_70 C4_70 C5_70 -35.3(7) . . . . ?
C2_70 O1_70 C5_70 C4_70 -25.6(6) . . . . ?
C3_70 C4_70 C5_70 O1_70 38.0(6) . . . . ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofurane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_MaDi329_MaDi_a_(DBA)Cr(CO)3
_database_code_depnum_ccdc_archive 'CCDC 2306747'
loop_
_audit_author_name
_audit_author_address
'Maximilian Dietz'
;JMU Wuerzburg
Germany
;
_audit_update_record             
;
2023-11-09 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4o (K.Radacki, 2005-23)'
_audit_creation_date             2023-10-31
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         'C55 H70 B2 Cr N2 O3, C4 H8 O'
_chemical_formula_sum            'C59 H78 B2 Cr N2 O4'
_chemical_formula_weight         952.85
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 '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                   11.25260(10)
_cell_length_b                   22.8684(2)
_cell_length_c                   19.7806(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.8830(10)
_cell_angle_gamma                90
_cell_volume                     5078.44(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    45353
_cell_measurement_theta_min      2.9290
_cell_measurement_theta_max      75.2000

_exptl_crystal_description       block
_exptl_crystal_colour            'clear brown'
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    2.229
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.43.89a (Rigaku Oxford Diffraction, 2023) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.1438
0 -1 -1 0.1158
-1 -1 0 0.1299
-1 0 1 0.0581
0 0 -1 0.0292
0 0 1 0.0585
-1 1 -1 0.0962
-1 1 1 0.1173
1 -1 -1 0.1091
-1 0 -1 0.0459
1 0 1 0.0404
0 1 -1 0.1048
0 -1 0 0.1755
0 1 0 0.1706

_shelx_estimated_absorpt_T_min   0.509
_shelx_estimated_absorpt_T_max   0.825
_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  79.00   0.50    0.10    --   85.25-135.00 102.90   80
  2  ω     32.00  98.00   0.50    0.10    --   78.00-115.00 111.67  132
  3  ω     41.00 108.00   0.50    0.10    --   85.25-140.00-123.09  134
  4  ω     20.00  86.00   0.50    0.10    --   58.45-126.00-180.00  132
  5  ω     37.00  93.00   0.50    0.10    --   82.26-112.00-120.00  112
  6  ω     37.00  93.00   0.50    0.10    --   82.26-112.00 -60.00  112
  7  ω     37.00  93.00   0.50    0.10    --   82.26-112.00  30.00  112
  8  ω     37.00  93.00   0.50    0.10    --   82.26-112.00  60.00  112
  9  ω     40.00  92.00   0.50    0.10    --   82.26-112.00 120.00  104
 10  ω     63.00  92.00   0.50    0.10    --   85.25 -99.00  58.47   58
 11  ω     47.00  74.00   0.50    0.10    --   85.25 -96.00 -55.07   54
 12  ω     57.00  86.00   0.50    0.10    --   85.25 -96.00-111.34   58
 13  ω     16.00  66.00   0.50    0.10    --   58.45 -95.00-120.00  100
 14  ω     40.00  90.00   0.50    0.10    --   82.26 -95.00-120.00  100
 15  ω     16.00  66.00   0.50    0.10    --   58.45 -95.00 -60.00  100
 16  ω     64.00  90.00   0.50    0.10    --   82.26 -95.00 -30.00   52
 17  ω     56.00  92.00   0.50    0.10    --   85.25 -94.00  22.10   72
 18  ω     40.00  90.00   0.50    0.10    --   82.26 -95.00  90.00  100
 19  ω     47.00  91.00   0.50    0.10    --   85.25 -93.00 130.55   88
 20  ω     40.00  90.00   0.50    0.10    --   82.26 -95.00 120.00  100
 21  ω    103.00 131.00   0.50    0.10    --   85.25 114.00-144.95   56
 22  ω     94.00 130.00   0.50    0.10    --   85.25 132.00-133.44   72
 23  ω     99.00 131.00   0.50    0.10    --   85.25 124.00 127.03   64
 24  ω    102.00 130.00   0.50    0.10    --   85.25 118.00 155.62   56
 25  ω     98.00 132.00   0.50    0.10    --   85.25  57.00-135.95   68
 26  ω    100.00 127.00   0.50    0.10    --   85.25  49.00-157.79   54
 27  ω     46.00 133.00   0.50    0.10    --   82.26  15.00-150.00  174
 28  ω    104.00 130.00   0.50    0.10    --   85.25  54.00 -39.79   52
 29  ω     98.00 133.00   0.50    0.10    --   85.25  42.00  96.27   70
 30  ω    -97.00 -32.00   0.50    0.10    --  -78.00 114.00 -13.12  130
 31  ω   -102.00 -32.00   0.50    0.10    --  -79.50 131.00   1.26  140
 32  ω   -108.00 -33.00   0.50    0.10    --  -79.50 139.00-125.17  150
 33  ω   -125.00 -91.00   0.50    0.10    --  -79.50 -61.00  53.56   68
 34  ω   -124.00 -94.00   0.50    0.10    --  -79.50 -64.00  45.83   60
 35  ω   -125.00 -91.00   0.50    0.10    --  -79.50 -60.00  44.43   68
 36  ω   -125.00 -91.00   0.50    0.10    --  -79.50 -60.00  21.99   68
 37  ω   -124.00 -94.00   0.50    0.10    --  -79.50 -64.00  24.42   60
 38  ω   -117.00 -85.00   0.50    0.10    --  -70.00 -58.00  35.18   64
 39  ω   -126.00 -91.00   0.50    0.10    --  -79.50 -58.00  25.91   70
 40  ω   -126.00 -91.00   0.50    0.10    --  -79.50 -58.00  31.51   70
 41  ω   -126.00 -91.00   0.50    0.10    --  -79.50 -59.00  60.02   70
 42  ω   -124.00 -94.00   0.50    0.10    --  -79.50 -64.00 111.62   60
 43  ω   -124.00 -92.00   0.50    0.10    --  -79.50 -63.00  88.08   64
 44  ω    -99.00 -64.00   0.50    0.10    --  -50.00 -48.00 104.38   70
 45  ω    -99.00 -64.00   0.50    0.10    --  -50.00 -48.00 170.98   70
 46  ω   -129.00 -93.00   0.50    0.10    --  -79.50 -47.00 116.21   72
 47  ω   -122.00 -87.00   0.50    0.10    --  -74.00 -54.00  51.63   70
 48  ω   -102.00 -67.00   0.50    0.10    --  -54.00 -52.00 -60.73   70
 49  ω   -115.00 -80.00   0.50    0.10    --  -66.00 -47.00 -83.13   70
 50  ω   -122.00 -87.00   0.50    0.10    --  -74.00 -54.00-106.42   70
 51  ω   -130.00 -91.00   0.50    0.10    --  -79.50 -39.00-124.68   78
 52  ω   -132.00 -87.00   0.50    0.10    --  -79.50 -28.00 -41.20   90
 53  ω   -126.00 -93.00   0.50    0.10    --  -79.50-120.00 -35.12   66
 54  ω   -126.00 -93.00   0.50    0.10    --  -79.50-120.00 -72.08   66
 55  ω   -126.00 -92.00   0.50    0.10    --  -79.50-123.00 -96.01   68
 56  ω   -126.00 -93.00   0.50    0.10    --  -79.50-120.00  15.72   66
 57  ω   -126.00 -88.00   0.50    0.10    --  -79.50-130.00  31.23   76
 58  ω   -126.00 -88.00   0.50    0.10    --  -79.50-131.00 124.14   76
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.1100478000
_diffrn_orient_matrix_UB_12      -0.0392683000
_diffrn_orient_matrix_UB_13      -0.0144490000
_diffrn_orient_matrix_UB_21      0.0539079000
_diffrn_orient_matrix_UB_22      -0.0457771000
_diffrn_orient_matrix_UB_23      0.0503202000
_diffrn_orient_matrix_UB_31      -0.0617646000
_diffrn_orient_matrix_UB_32      0.0300107000
_diffrn_orient_matrix_UB_33      0.0578996000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            98753
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.958
_diffrn_reflns_theta_max         70.074
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9635
_reflns_number_gt                9016
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       
;
 CrysAlisPro system (CCD 42.102a 64-bit (release 15-09-2023))
;
_computing_cell_refinement       'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_structure_solution    "SHELXT 2018/2 (Sheldrick, 2018)'"
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0594P)²+1.7497P] 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         9635
_refine_ls_number_parameters     629
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0981
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.042
_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 0.16884(14) 0.70486(6) 0.82314(8) 0.0164(3) Uani 1 1 d . . . . .
C2_1 C 0.28899(12) 0.71324(6) 0.79302(7) 0.0167(3) Uani 1 1 d . . . . .
C3_1 C 0.40025(13) 0.71845(6) 0.83431(7) 0.0187(3) Uani 1 1 d . . . . .
H3_1 H 0.398892 0.713482 0.881935 0.022 Uiso 1 1 calc R U . . .
C4_1 C 0.50575(13) 0.73005(6) 0.80812(7) 0.0216(3) Uani 1 1 d . . . . .
H4_1 H 0.576091 0.733543 0.837214 0.026 Uiso 1 1 calc R U . . .
C5_1 C 0.51111(12) 0.73702(7) 0.73670(7) 0.0218(3) Uani 1 1 d . . . . .
H5_1 H 0.584226 0.747060 0.718299 0.026 Uiso 1 1 calc R U . . .
C6_1 C 0.41156(12) 0.72927(6) 0.69525(7) 0.0189(3) Uani 1 1 d . . . . .
H6_1 H 0.417854 0.732176 0.647712 0.023 Uiso 1 1 calc R U . . .
C7_1 C 0.29598(12) 0.71675(6) 0.71990(7) 0.0163(3) Uani 1 1 d . . . . .
B8_1 B 0.18527(14) 0.71020(6) 0.67201(8) 0.0166(3) Uani 1 1 d . . . . .
C9_1 C 0.06290(12) 0.71112(5) 0.70260(7) 0.0161(3) Uani 1 1 d . . . . .
C10_1 C -0.04839(12) 0.71696(6) 0.66213(7) 0.0180(3) Uani 1 1 d . . . . .
H10_1 H -0.046347 0.717609 0.614200 0.022 Uiso 1 1 calc R U . . .
C11_1 C -0.15573(13) 0.72156(6) 0.68927(7) 0.0202(3) Uani 1 1 d . . . . .
H11_1 H -0.226611 0.724580 0.660535 0.024 Uiso 1 1 calc R U . . .
C12_1 C -0.16154(12) 0.72183(7) 0.76066(8) 0.0211(3) Uani 1 1 d . . . . .
H12_1 H -0.236016 0.726321 0.779984 0.025 Uiso 1 1 calc R U . . .
C13_1 C -0.05992(12) 0.71563(6) 0.80131(7) 0.0183(3) Uani 1 1 d . . . . .
H13_1 H -0.065648 0.715732 0.849007 0.022 Uiso 1 1 calc R U . . .
C14_1 C 0.05603(12) 0.70890(5) 0.77549(7) 0.0163(3) Uani 1 1 d . . . . .
C1_2 C 0.17131(11) 0.69242(6) 0.90322(7) 0.0164(3) Uani 1 1 d . . . . .
N2_2 N 0.16843(10) 0.64026(5) 0.93086(6) 0.0166(2) Uani 1 1 d . . . . .
C3_2 C 0.19871(13) 0.63931(6) 1.00805(7) 0.0192(3) Uani 1 1 d . . . . .
C4_2 C 0.22791(13) 0.70357(6) 1.02203(7) 0.0212(3) Uani 1 1 d . . . . .
H4A_2 H 0.315049 0.708906 1.029941 0.025 Uiso 1 1 calc R U . . .
H4B_2 H 0.189317 0.717036 1.062772 0.025 Uiso 1 1 calc R U . . .
C5_2 C 0.18110(12) 0.73855(6) 0.95982(7) 0.0184(3) Uani 1 1 d . . . . .
C6_2 C 0.30658(13) 0.60048(7) 1.02488(7) 0.0232(3) Uani 1 1 d . . . . .
H6A_2 H 0.287506 0.560124 1.011496 0.035 Uiso 1 1 calc R U . . .
H6B_2 H 0.327852 0.601964 1.073724 0.035 Uiso 1 1 calc R U . . .
H6C_2 H 0.373830 0.614372 1.000270 0.035 Uiso 1 1 calc R U . . .
C7_2 C 0.09454(13) 0.61721(7) 1.04621(7) 0.0227(3) Uani 1 1 d . . . . .
H7A_2 H 0.025254 0.642508 1.036275 0.034 Uiso 1 1 calc R U . . .
H7B_2 H 0.116433 0.617765 1.095006 0.034 Uiso 1 1 calc R U . . .
H7C_2 H 0.074899 0.577136 1.031897 0.034 Uiso 1 1 calc R U . . .
C8_2 C 0.05246(13) 0.75996(6) 0.96750(8) 0.0217(3) Uani 1 1 d . . . . .
H8A_2 H 0.025313 0.782900 0.927550 0.032 Uiso 1 1 calc R U . . .
H8B_2 H 0.050595 0.784375 1.008127 0.032 Uiso 1 1 calc R U . . .
H8C_2 H -0.000101 0.726168 0.971689 0.032 Uiso 1 1 calc R U . . .
C9_2 C 0.25857(13) 0.79234(6) 0.94867(8) 0.0203(3) Uani 1 1 d . . . . .
H9A_2 H 0.341055 0.779992 0.944171 0.030 Uiso 1 1 calc R U . . .
H9B_2 H 0.255485 0.818850 0.987442 0.030 Uiso 1 1 calc R U . . .
H9C_2 H 0.228718 0.812583 0.907277 0.030 Uiso 1 1 calc R U . . .
C1_3 C 0.14247(13) 0.58432(6) 0.89513(7) 0.0183(3) Uani 1 1 d . . . . .
C2_3 C 0.02454(13) 0.56197(6) 0.89019(7) 0.0196(3) Uani 1 1 d . . . . .
C3_3 C 0.00586(14) 0.50766(6) 0.85927(7) 0.0235(3) Uani 1 1 d . . . . .
H3_3 H -0.072829 0.492456 0.854562 0.028 Uiso 1 1 calc R U . . .
C4_3 C 0.09754(15) 0.47507(6) 0.83520(8) 0.0270(3) Uani 1 1 d . . . . .
H4_3 H 0.082149 0.437903 0.814998 0.032 Uiso 1 1 calc R U . . .
C5_3 C 0.21160(14) 0.49736(7) 0.84097(8) 0.0251(3) Uani 1 1 d . . . . .
H5_3 H 0.274695 0.474806 0.824845 0.030 Uiso 1 1 calc R U . . .
C6_3 C 0.23730(13) 0.55203(6) 0.86976(7) 0.0203(3) Uani 1 1 d . . . . .
C7_3 C -0.08768(13) 0.59162(6) 0.91368(7) 0.0210(3) Uani 1 1 d . . . . .
H7_3 H -0.065988 0.631134 0.932337 0.025 Uiso 1 1 calc R U . . .
C8_3 C -0.14632(14) 0.55582(7) 0.96843(8) 0.0250(3) Uani 1 1 d . . . . .
H8A_3 H -0.215528 0.577102 0.983270 0.038 Uiso 1 1 calc R U . . .
H8B_3 H -0.088703 0.549728 1.007199 0.038 Uiso 1 1 calc R U . . .
H8C_3 H -0.172014 0.517869 0.949647 0.038 Uiso 1 1 calc R U . . .
C9_3 C -0.18266(14) 0.59866(7) 0.85436(8) 0.0266(3) Uani 1 1 d . . . . .
H9A_3 H -0.145179 0.613830 0.814646 0.040 Uiso 1 1 calc R U . . .
H9B_3 H -0.244173 0.626025 0.867311 0.040 Uiso 1 1 calc R U . . .
H9C_3 H -0.219038 0.560587 0.843409 0.040 Uiso 1 1 calc R U . . .
C10_3 C 0.36584(13) 0.57255(6) 0.86808(8) 0.0225(3) Uani 1 1 d . . . . .
H10_3 H 0.373091 0.612126 0.889457 0.027 Uiso 1 1 calc R U . . .
C11_3 C 0.39962(15) 0.57722(7) 0.79450(8) 0.0285(3) Uani 1 1 d . . . . .
H11A_3 H 0.402289 0.538022 0.774636 0.043 Uiso 1 1 calc R U . . .
H11B_3 H 0.478035 0.595704 0.793374 0.043 Uiso 1 1 calc R U . . .
H11C_3 H 0.340146 0.600917 0.768456 0.043 Uiso 1 1 calc R U . . .
C12_3 C 0.45466(14) 0.53099(7) 0.90621(9) 0.0294(3) Uani 1 1 d . . . . .
H12A_3 H 0.453871 0.493053 0.883138 0.044 Uiso 1 1 calc R U . . .
H12B_3 H 0.431783 0.525696 0.952744 0.044 Uiso 1 1 calc R U . . .
H12C_3 H 0.534892 0.547760 0.907015 0.044 Uiso 1 1 calc R U . . .
C1_4 C 0.19553(11) 0.70113(6) 0.59144(7) 0.0164(3) Uani 1 1 d . . . . .
N2_4 N 0.20994(10) 0.65033(5) 0.56215(6) 0.0167(2) Uani 1 1 d . . . . .
C3_4 C 0.19177(13) 0.65262(6) 0.48406(7) 0.0205(3) Uani 1 1 d . . . . .
C4_4 C 0.21765(13) 0.71699(6) 0.47224(7) 0.0213(3) Uani 1 1 d . . . . .
H4A_4 H 0.167420 0.731870 0.432939 0.026 Uiso 1 1 calc R U . . .
H4B_4 H 0.302353 0.722522 0.463152 0.026 Uiso 1 1 calc R U . . .
C5_4 C 0.18906(12) 0.74960(6) 0.53710(7) 0.0187(3) Uani 1 1 d . . . . .
C6_4 C 0.06314(13) 0.63453(7) 0.46433(8) 0.0257(3) Uani 1 1 d . . . . .
H6A_4 H 0.044696 0.642370 0.416046 0.039 Uiso 1 1 calc R U . . .
H6B_4 H 0.008918 0.656955 0.491145 0.039 Uiso 1 1 calc R U . . .
H6C_4 H 0.053424 0.592696 0.473154 0.039 Uiso 1 1 calc R U . . .
C7_4 C 0.27458(15) 0.61284(7) 0.44749(8) 0.0266(3) Uani 1 1 d . . . . .
H7A_4 H 0.251522 0.613134 0.398818 0.040 Uiso 1 1 calc R U . . .
H7B_4 H 0.268904 0.572903 0.464946 0.040 Uiso 1 1 calc R U . . .
H7C_4 H 0.356707 0.626835 0.455125 0.040 Uiso 1 1 calc R U . . .
C8_4 C 0.28210(13) 0.79714(6) 0.55565(8) 0.0218(3) Uani 1 1 d . . . . .
H8A_4 H 0.361813 0.779671 0.558978 0.033 Uiso 1 1 calc R U . . .
H8B_4 H 0.265710 0.814634 0.599283 0.033 Uiso 1 1 calc R U . . .
H8C_4 H 0.278135 0.827438 0.520536 0.033 Uiso 1 1 calc R U . . .
C9_4 C 0.06644(13) 0.77951(6) 0.52837(8) 0.0223(3) Uani 1 1 d . . . . .
H9A_4 H 0.068735 0.810499 0.494264 0.033 Uiso 1 1 calc R U . . .
H9B_4 H 0.046617 0.796491 0.571678 0.033 Uiso 1 1 calc R U . . .
H9C_4 H 0.005882 0.750575 0.513601 0.033 Uiso 1 1 calc R U . . .
C1_5 C 0.23238(13) 0.59249(6) 0.59390(7) 0.0184(3) Uani 1 1 d . . . . .
C2_5 C 0.35030(13) 0.57032(6) 0.59647(7) 0.0198(3) Uani 1 1 d . . . . .
C3_5 C 0.36787(14) 0.51267(6) 0.61753(8) 0.0244(3) Uani 1 1 d . . . . .
H3_5 H 0.446232 0.497010 0.619982 0.029 Uiso 1 1 calc R U . . .
C4_5 C 0.27454(15) 0.47746(7) 0.63503(8) 0.0278(3) Uani 1 1 d . . . . .
H4_5 H 0.288692 0.437939 0.648006 0.033 Uiso 1 1 calc R U . . .
C5_5 C 0.16104(14) 0.50027(6) 0.63346(8) 0.0254(3) Uani 1 1 d . . . . .
H5_5 H 0.097686 0.476193 0.646476 0.030 Uiso 1 1 calc R U . . .
C6_5 C 0.13646(13) 0.55788(6) 0.61322(7) 0.0202(3) Uani 1 1 d . . . . .
C7_5 C 0.46191(13) 0.60462(6) 0.58077(7) 0.0216(3) Uani 1 1 d . . . . .
H7_5 H 0.437290 0.644442 0.564311 0.026 Uiso 1 1 calc R U . . .
C8_5 C 0.53403(14) 0.57520(7) 0.52681(8) 0.0271(3) Uani 1 1 d . . . . .
H8A_5 H 0.480874 0.565444 0.487119 0.041 Uiso 1 1 calc R U . . .
H8B_5 H 0.571011 0.539386 0.545552 0.041 Uiso 1 1 calc R U . . .
H8C_5 H 0.596137 0.602029 0.513396 0.041 Uiso 1 1 calc R U . . .
C9_5 C 0.54514(14) 0.61125(7) 0.64499(8) 0.0282(3) Uani 1 1 d . . . . .
H9A_5 H 0.574890 0.572700 0.659651 0.042 Uiso 1 1 calc R U . . .
H9B_5 H 0.501296 0.628866 0.680991 0.042 Uiso 1 1 calc R U . . .
H9C_5 H 0.612402 0.636434 0.635347 0.042 Uiso 1 1 calc R U . . .
C10_5 C 0.00917(13) 0.57904(6) 0.61844(7) 0.0215(3) Uani 1 1 d . . . . .
H10_5 H 0.003768 0.620681 0.603122 0.026 Uiso 1 1 calc R U . . .
C11_5 C -0.02167(14) 0.57600(7) 0.69274(8) 0.0259(3) Uani 1 1 d . . . . .
H11A_5 H -0.098224 0.595412 0.697731 0.039 Uiso 1 1 calc R U . . .
H11B_5 H 0.040633 0.595659 0.721366 0.039 Uiso 1 1 calc R U . . .
H11C_5 H -0.027108 0.534993 0.706582 0.039 Uiso 1 1 calc R U . . .
C12_5 C -0.08359(14) 0.54291(7) 0.57578(8) 0.0288(3) Uani 1 1 d . . . . .
H12A_5 H -0.062325 0.542050 0.528559 0.043 Uiso 1 1 calc R U . . .
H12B_5 H -0.162399 0.560738 0.578114 0.043 Uiso 1 1 calc R U . . .
H12C_5 H -0.085153 0.502909 0.593483 0.043 Uiso 1 1 calc R U . . .
Cr1_6 Cr 0.16879(2) 0.78931(2) 0.75193(2) 0.01525(7) Uani 1 1 d . . . . .
C2_6 C 0.29533(13) 0.83743(6) 0.77201(7) 0.0213(3) Uani 1 1 d . . . . .
C3_6 C 0.11418(13) 0.84203(6) 0.68870(7) 0.0212(3) Uani 1 1 d . . . . .
C4_6 C 0.08346(12) 0.83243(6) 0.80820(7) 0.0195(3) Uani 1 1 d . . . . .
O5_6 O 0.37651(9) 0.86798(5) 0.78621(6) 0.0295(2) Uani 1 1 d . . . . .
O6_6 O 0.07697(11) 0.87917(5) 0.65202(6) 0.0305(3) Uani 1 1 d . . . . .
O7_6 O 0.02802(9) 0.86265(4) 0.84244(5) 0.0249(2) Uani 1 1 d . . . . .
O1_7 O 0.66480(10) 0.93543(5) 0.79188(6) 0.0321(3) Uani 1 1 d . . . . .
C2_7 C 0.77450(15) 0.96520(7) 0.78256(8) 0.0305(3) Uani 1 1 d . . . . .
H2A_7 H 0.830098 0.960807 0.823217 0.037 Uiso 1 1 calc R U . . .
H2B_7 H 0.759960 1.007390 0.774384 0.037 Uiso 1 1 calc R U . . .
C3_7 C 0.82578(15) 0.93720(7) 0.72162(9) 0.0318(4) Uani 1 1 d . . . . .
H3A_7 H 0.913729 0.940211 0.724069 0.038 Uiso 1 1 calc R U . . .
H3B_7 H 0.792662 0.955034 0.678798 0.038 Uiso 1 1 calc R U . . .
C4_7 C 0.78528(15) 0.87394(7) 0.72809(9) 0.0310(4) Uani 1 1 d . . . . .
H4A_7 H 0.779127 0.854074 0.683528 0.037 Uiso 1 1 calc R U . . .
H4B_7 H 0.840197 0.851664 0.759705 0.037 Uiso 1 1 calc R U . . .
C5_7 C 0.66367(15) 0.88111(8) 0.75613(8) 0.0307(4) Uani 1 1 d . . . . .
H5A_7 H 0.600540 0.881357 0.718754 0.037 Uiso 1 1 calc R U . . .
H5B_7 H 0.648039 0.848407 0.787099 0.037 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 C2_1 1.526(2) . ?
B1_1 C14_1 1.532(2) . ?
B1_1 C1_2 1.608(2) . ?
B1_1 Cr1_6 2.3902(15) . ?
C2_1 C3_1 1.4527(19) . ?
C2_1 C7_1 1.4559(19) . ?
C2_1 Cr1_6 2.3167(13) . ?
C3_1 C4_1 1.353(2) . ?
C4_1 C5_1 1.427(2) . ?
C5_1 C6_1 1.354(2) . ?
C6_1 C7_1 1.4482(19) . ?
C7_1 B8_1 1.521(2) . ?
C7_1 Cr1_6 2.3076(13) . ?
B8_1 C9_1 1.541(2) . ?
B8_1 C1_4 1.619(2) . ?
B8_1 Cr1_6 2.4178(15) . ?
C9_1 C10_1 1.4460(19) . ?
C9_1 C14_1 1.4500(19) . ?
C9_1 Cr1_6 2.3263(13) . ?
C10_1 C11_1 1.359(2) . ?
C11_1 C12_1 1.418(2) . ?
C12_1 C13_1 1.360(2) . ?
C13_1 C14_1 1.4413(19) . ?
C14_1 Cr1_6 2.2997(13) . ?
C1_2 N2_2 1.3136(18) . ?
C1_2 C5_2 1.5369(19) . ?
N2_2 C1_3 1.4810(17) . ?
N2_2 C3_2 1.5418(17) . ?
C3_2 C6_2 1.523(2) . ?
C3_2 C7_2 1.5228(19) . ?
C3_2 C4_2 1.5270(19) . ?
C4_2 C5_2 1.531(2) . ?
C5_2 C9_2 1.5322(19) . ?
C5_2 C8_2 1.5452(19) . ?
C1_3 C6_3 1.4170(19) . ?
C1_3 C2_3 1.419(2) . ?
C2_3 C3_3 1.394(2) . ?
C2_3 C7_3 1.5329(19) . ?
C3_3 C4_3 1.383(2) . ?
C4_3 C5_3 1.378(2) . ?
C5_3 C6_3 1.396(2) . ?
C6_3 C10_3 1.523(2) . ?
C7_3 C9_3 1.541(2) . ?
C7_3 C8_3 1.5413(19) . ?
C10_3 C11_3 1.533(2) . ?
C10_3 C12_3 1.539(2) . ?
C1_4 N2_4 1.3130(18) . ?
C1_4 C5_4 1.5423(18) . ?
N2_4 C1_5 1.4785(17) . ?
N2_4 C3_4 1.5454(17) . ?
C3_4 C7_4 1.520(2) . ?
C3_4 C4_4 1.522(2) . ?
C3_4 C6_4 1.530(2) . ?
C4_4 C5_4 1.5367(19) . ?
C5_4 C8_4 1.5365(19) . ?
C5_4 C9_4 1.5393(19) . ?
C1_5 C6_5 1.412(2) . ?
C1_5 C2_5 1.418(2) . ?
C2_5 C3_5 1.393(2) . ?
C2_5 C7_5 1.5303(19) . ?
C3_5 C4_5 1.386(2) . ?
C4_5 C5_5 1.378(2) . ?
C5_5 C6_5 1.399(2) . ?
C6_5 C10_5 1.522(2) . ?
C7_5 C9_5 1.534(2) . ?
C7_5 C8_5 1.539(2) . ?
C10_5 C11_5 1.534(2) . ?
C10_5 C12_5 1.538(2) . ?
Cr1_6 C4_6 1.8106(14) . ?
Cr1_6 C3_6 1.8142(15) . ?
Cr1_6 C2_6 1.8220(15) . ?
C2_6 O5_6 1.1690(18) . ?
C3_6 O6_6 1.1758(18) . ?
C4_6 O7_6 1.1758(18) . ?
O1_7 C5_7 1.429(2) . ?
O1_7 C2_7 1.4325(19) . ?
C2_7 C3_7 1.513(2) . ?
C3_7 C4_7 1.525(2) . ?
C4_7 C5_7 1.520(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2_1 B1_1 C14_1 118.13(13) . . ?
C2_1 B1_1 C1_2 116.76(12) . . ?
C14_1 B1_1 C1_2 125.12(12) . . ?
C2_1 B1_1 Cr1_6 68.49(7) . . ?
C14_1 B1_1 Cr1_6 67.76(7) . . ?
C1_2 B1_1 Cr1_6 136.29(10) . . ?
C3_1 C2_1 C7_1 116.84(12) . . ?
C3_1 C2_1 B1_1 122.91(13) . . ?
C7_1 C2_1 B1_1 120.24(12) . . ?
C3_1 C2_1 Cr1_6 126.59(9) . . ?
C7_1 C2_1 Cr1_6 71.31(7) . . ?
B1_1 C2_1 Cr1_6 73.72(8) . . ?
C4_1 C3_1 C2_1 123.07(13) . . ?
C3_1 C4_1 C5_1 119.87(13) . . ?
C6_1 C5_1 C4_1 119.73(13) . . ?
C5_1 C6_1 C7_1 123.15(13) . . ?
C6_1 C7_1 C2_1 117.10(12) . . ?
C6_1 C7_1 B8_1 121.75(13) . . ?
C2_1 C7_1 B8_1 121.09(12) . . ?
C6_1 C7_1 Cr1_6 122.56(9) . . ?
C2_1 C7_1 Cr1_6 71.99(7) . . ?
B8_1 C7_1 Cr1_6 75.21(8) . . ?
C7_1 B8_1 C9_1 118.04(13) . . ?
C7_1 B8_1 C1_4 121.06(12) . . ?
C9_1 B8_1 C1_4 120.89(12) . . ?
C7_1 B8_1 Cr1_6 67.34(7) . . ?
C9_1 B8_1 Cr1_6 67.85(7) . . ?
C1_4 B8_1 Cr1_6 138.88(9) . . ?
C10_1 C9_1 C14_1 116.83(12) . . ?
C10_1 C9_1 B8_1 123.17(13) . . ?
C14_1 C9_1 B8_1 119.94(12) . . ?
C10_1 C9_1 Cr1_6 124.13(9) . . ?
C14_1 C9_1 Cr1_6 70.74(7) . . ?
B8_1 C9_1 Cr1_6 74.29(8) . . ?
C11_1 C10_1 C9_1 123.24(13) . . ?
C10_1 C11_1 C12_1 119.73(13) . . ?
C13_1 C12_1 C11_1 119.66(13) . . ?
C12_1 C13_1 C14_1 123.14(13) . . ?
C13_1 C14_1 C9_1 117.33(12) . . ?
C13_1 C14_1 B1_1 121.38(13) . . ?
C9_1 C14_1 B1_1 121.08(12) . . ?
C13_1 C14_1 Cr1_6 120.77(9) . . ?
C9_1 C14_1 Cr1_6 72.74(7) . . ?
B1_1 C14_1 Cr1_6 74.17(8) . . ?
N2_2 C1_2 C5_2 108.82(11) . . ?
N2_2 C1_2 B1_1 124.86(12) . . ?
C5_2 C1_2 B1_1 126.30(12) . . ?
C1_2 N2_2 C1_3 126.54(11) . . ?
C1_2 N2_2 C3_2 114.51(11) . . ?
C1_3 N2_2 C3_2 118.93(10) . . ?
C6_2 C3_2 C7_2 109.09(12) . . ?
C6_2 C3_2 C4_2 111.29(12) . . ?
C7_2 C3_2 C4_2 113.14(12) . . ?
C6_2 C3_2 N2_2 110.13(11) . . ?
C7_2 C3_2 N2_2 111.69(11) . . ?
C4_2 C3_2 N2_2 101.32(10) . . ?
C3_2 C4_2 C5_2 107.41(11) . . ?
C4_2 C5_2 C9_2 111.53(12) . . ?
C4_2 C5_2 C1_2 103.34(11) . . ?
C9_2 C5_2 C1_2 117.36(11) . . ?
C4_2 C5_2 C8_2 111.11(11) . . ?
C9_2 C5_2 C8_2 107.80(11) . . ?
C1_2 C5_2 C8_2 105.52(11) . . ?
C6_3 C1_3 C2_3 120.73(13) . . ?
C6_3 C1_3 N2_2 119.35(12) . . ?
C2_3 C1_3 N2_2 119.81(12) . . ?
C3_3 C2_3 C1_3 117.61(13) . . ?
C3_3 C2_3 C7_3 115.10(13) . . ?
C1_3 C2_3 C7_3 127.26(13) . . ?
C4_3 C3_3 C2_3 122.51(14) . . ?
C5_3 C4_3 C3_3 118.95(14) . . ?
C4_3 C5_3 C6_3 122.07(14) . . ?
C5_3 C6_3 C1_3 118.10(13) . . ?
C5_3 C6_3 C10_3 115.96(13) . . ?
C1_3 C6_3 C10_3 125.89(13) . . ?
C2_3 C7_3 C9_3 111.01(12) . . ?
C2_3 C7_3 C8_3 112.25(12) . . ?
C9_3 C7_3 C8_3 106.42(12) . . ?
C6_3 C10_3 C11_3 109.83(12) . . ?
C6_3 C10_3 C12_3 112.66(12) . . ?
C11_3 C10_3 C12_3 108.28(12) . . ?
N2_4 C1_4 C5_4 109.26(11) . . ?
N2_4 C1_4 B8_1 124.53(12) . . ?
C5_4 C1_4 B8_1 126.21(11) . . ?
C1_4 N2_4 C1_5 128.81(11) . . ?
C1_4 N2_4 C3_4 113.52(11) . . ?
C1_5 N2_4 C3_4 117.52(10) . . ?
C7_4 C3_4 C4_4 112.08(12) . . ?
C7_4 C3_4 C6_4 108.46(12) . . ?
C4_4 C3_4 C6_4 114.19(12) . . ?
C7_4 C3_4 N2_4 114.30(11) . . ?
C4_4 C3_4 N2_4 99.93(11) . . ?
C6_4 C3_4 N2_4 107.74(11) . . ?
C3_4 C4_4 C5_4 106.75(11) . . ?
C8_4 C5_4 C4_4 111.41(11) . . ?
C8_4 C5_4 C9_4 107.67(11) . . ?
C4_4 C5_4 C9_4 111.02(12) . . ?
C8_4 C5_4 C1_4 110.05(11) . . ?
C4_4 C5_4 C1_4 103.32(11) . . ?
C9_4 C5_4 C1_4 113.40(11) . . ?
C6_5 C1_5 C2_5 121.35(13) . . ?
C6_5 C1_5 N2_4 120.32(12) . . ?
C2_5 C1_5 N2_4 117.88(12) . . ?
C3_5 C2_5 C1_5 117.56(13) . . ?
C3_5 C2_5 C7_5 116.37(13) . . ?
C1_5 C2_5 C7_5 126.02(13) . . ?
C4_5 C3_5 C2_5 122.02(14) . . ?
C5_5 C4_5 C3_5 119.43(14) . . ?
C4_5 C5_5 C6_5 121.86(14) . . ?
C5_5 C6_5 C1_5 117.74(13) . . ?
C5_5 C6_5 C10_5 116.66(13) . . ?
C1_5 C6_5 C10_5 125.47(13) . . ?
C2_5 C7_5 C9_5 110.25(12) . . ?
C2_5 C7_5 C8_5 113.28(12) . . ?
C9_5 C7_5 C8_5 107.26(12) . . ?
C6_5 C10_5 C11_5 109.00(12) . . ?
C6_5 C10_5 C12_5 113.51(12) . . ?
C11_5 C10_5 C12_5 108.19(12) . . ?
C4_6 Cr1_6 C3_6 83.85(6) . . ?
C4_6 Cr1_6 C2_6 88.63(6) . . ?
C3_6 Cr1_6 C2_6 88.40(7) . . ?
C4_6 Cr1_6 C14_1 89.32(6) . . ?
C3_6 Cr1_6 C14_1 120.35(6) . . ?
C2_6 Cr1_6 C14_1 150.76(6) . . ?
C4_6 Cr1_6 C7_1 157.66(6) . . ?
C3_6 Cr1_6 C7_1 118.43(6) . . ?
C2_6 Cr1_6 C7_1 90.23(6) . . ?
C14_1 Cr1_6 C7_1 80.89(5) . . ?
C4_6 Cr1_6 C2_1 120.97(6) . . ?
C3_6 Cr1_6 C2_1 154.60(6) . . ?
C2_6 Cr1_6 C2_1 87.02(6) . . ?
C14_1 Cr1_6 C2_1 69.24(5) . . ?
C7_1 Cr1_6 C2_1 36.70(5) . . ?
C4_6 Cr1_6 C9_1 113.49(6) . . ?
C3_6 Cr1_6 C9_1 94.69(6) . . ?
C2_6 Cr1_6 C9_1 157.86(6) . . ?
C14_1 Cr1_6 C9_1 36.53(5) . . ?
C7_1 Cr1_6 C9_1 69.01(5) . . ?
C2_1 Cr1_6 C9_1 80.81(5) . . ?
C4_6 Cr1_6 B1_1 93.25(6) . . ?
C3_6 Cr1_6 B1_1 158.39(6) . . ?
C2_6 Cr1_6 B1_1 112.99(6) . . ?
C14_1 Cr1_6 B1_1 38.06(5) . . ?
C7_1 Cr1_6 B1_1 66.76(5) . . ?
C2_1 Cr1_6 B1_1 37.79(5) . . ?
C9_1 Cr1_6 B1_1 66.79(5) . . ?
C4_6 Cr1_6 B8_1 151.26(6) . . ?
C3_6 Cr1_6 B8_1 94.81(6) . . ?
C2_6 Cr1_6 B8_1 120.07(6) . . ?
C14_1 Cr1_6 B8_1 66.55(5) . . ?
C7_1 Cr1_6 B8_1 37.45(5) . . ?
C2_1 Cr1_6 B8_1 66.35(5) . . ?
C9_1 Cr1_6 B8_1 37.85(5) . . ?
B1_1 Cr1_6 B8_1 77.52(5) . . ?
O5_6 C2_6 Cr1_6 178.67(14) . . ?
O6_6 C3_6 Cr1_6 174.56(12) . . ?
O7_6 C4_6 Cr1_6 176.68(12) . . ?
C5_7 O1_7 C2_7 109.17(12) . . ?
O1_7 C2_7 C3_7 106.24(13) . . ?
C2_7 C3_7 C4_7 101.68(13) . . ?
C5_7 C4_7 C3_7 102.12(13) . . ?
O1_7 C5_7 C4_7 107.23(13) . . ?

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
C14_1 B1_1 C2_1 C3_1 171.20(12) . . . . ?
C1_2 B1_1 C2_1 C3_1 -8.76(19) . . . . ?
Cr1_6 B1_1 C2_1 C3_1 123.41(12) . . . . ?
C14_1 B1_1 C2_1 C7_1 -8.38(18) . . . . ?
C1_2 B1_1 C2_1 C7_1 171.65(11) . . . . ?
Cr1_6 B1_1 C2_1 C7_1 -56.17(11) . . . . ?
C14_1 B1_1 C2_1 Cr1_6 47.79(11) . . . . ?
C1_2 B1_1 C2_1 Cr1_6 -132.18(11) . . . . ?
C7_1 C2_1 C3_1 C4_1 4.5(2) . . . . ?
B1_1 C2_1 C3_1 C4_1 -175.12(13) . . . . ?
Cr1_6 C2_1 C3_1 C4_1 -81.42(17) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.8(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 -3.1(2) . . . . ?
C4_1 C5_1 C6_1 C7_1 3.1(2) . . . . ?
C5_1 C6_1 C7_1 C2_1 0.7(2) . . . . ?
C5_1 C6_1 C7_1 B8_1 178.03(13) . . . . ?
C5_1 C6_1 C7_1 Cr1_6 85.80(16) . . . . ?
C3_1 C2_1 C7_1 C6_1 -4.29(17) . . . . ?
B1_1 C2_1 C7_1 C6_1 175.32(12) . . . . ?
Cr1_6 C2_1 C7_1 C6_1 117.99(11) . . . . ?
C3_1 C2_1 C7_1 B8_1 178.35(12) . . . . ?
B1_1 C2_1 C7_1 B8_1 -2.04(19) . . . . ?
Cr1_6 C2_1 C7_1 B8_1 -59.36(11) . . . . ?
C3_1 C2_1 C7_1 Cr1_6 -122.28(11) . . . . ?
B1_1 C2_1 C7_1 Cr1_6 57.33(11) . . . . ?
C6_1 C7_1 B8_1 C9_1 -166.17(12) . . . . ?
C2_1 C7_1 B8_1 C9_1 11.06(18) . . . . ?
Cr1_6 C7_1 B8_1 C9_1 -46.75(11) . . . . ?
C6_1 C7_1 B8_1 C1_4 15.13(19) . . . . ?
C2_1 C7_1 B8_1 C1_4 -167.64(12) . . . . ?
Cr1_6 C7_1 B8_1 C1_4 134.54(12) . . . . ?
C6_1 C7_1 B8_1 Cr1_6 -119.42(12) . . . . ?
C2_1 C7_1 B8_1 Cr1_6 57.81(11) . . . . ?
C7_1 B8_1 C9_1 C10_1 167.35(12) . . . . ?
C1_4 B8_1 C9_1 C10_1 -13.94(19) . . . . ?
Cr1_6 B8_1 C9_1 C10_1 120.82(12) . . . . ?
C7_1 B8_1 C9_1 C14_1 -9.59(18) . . . . ?
C1_4 B8_1 C9_1 C14_1 169.12(12) . . . . ?
Cr1_6 B8_1 C9_1 C14_1 -56.12(10) . . . . ?
C7_1 B8_1 C9_1 Cr1_6 46.53(11) . . . . ?
C1_4 B8_1 C9_1 Cr1_6 -134.77(12) . . . . ?
C14_1 C9_1 C10_1 C11_1 1.41(19) . . . . ?
B8_1 C9_1 C10_1 C11_1 -175.61(13) . . . . ?
Cr1_6 C9_1 C10_1 C11_1 -82.62(16) . . . . ?
C9_1 C10_1 C11_1 C12_1 1.2(2) . . . . ?
C10_1 C11_1 C12_1 C13_1 -2.1(2) . . . . ?
C11_1 C12_1 C13_1 C14_1 0.3(2) . . . . ?
C12_1 C13_1 C14_1 C9_1 2.29(19) . . . . ?
C12_1 C13_1 C14_1 B1_1 177.15(13) . . . . ?
C12_1 C13_1 C14_1 Cr1_6 87.64(16) . . . . ?
C10_1 C9_1 C14_1 C13_1 -3.03(17) . . . . ?
B8_1 C9_1 C14_1 C13_1 174.10(12) . . . . ?
Cr1_6 C9_1 C14_1 C13_1 116.26(11) . . . . ?
C10_1 C9_1 C14_1 B1_1 -177.90(12) . . . . ?
B8_1 C9_1 C14_1 B1_1 -0.77(18) . . . . ?
Cr1_6 C9_1 C14_1 B1_1 -58.61(11) . . . . ?
C10_1 C9_1 C14_1 Cr1_6 -119.29(11) . . . . ?
B8_1 C9_1 C14_1 Cr1_6 57.84(11) . . . . ?
C2_1 B1_1 C14_1 C13_1 -164.85(12) . . . . ?
C1_2 B1_1 C14_1 C13_1 15.1(2) . . . . ?
Cr1_6 B1_1 C14_1 C13_1 -116.74(12) . . . . ?
C2_1 B1_1 C14_1 C9_1 9.81(18) . . . . ?
C1_2 B1_1 C14_1 C9_1 -170.23(12) . . . . ?
Cr1_6 B1_1 C14_1 C9_1 57.92(11) . . . . ?
C2_1 B1_1 C14_1 Cr1_6 -48.11(11) . . . . ?
C1_2 B1_1 C14_1 Cr1_6 131.85(13) . . . . ?
C2_1 B1_1 C1_2 N2_2 -95.23(16) . . . . ?
C14_1 B1_1 C1_2 N2_2 84.81(18) . . . . ?
Cr1_6 B1_1 C1_2 N2_2 178.60(11) . . . . ?
C2_1 B1_1 C1_2 C5_2 82.82(16) . . . . ?
C14_1 B1_1 C1_2 C5_2 -97.14(17) . . . . ?
Cr1_6 B1_1 C1_2 C5_2 -3.3(2) . . . . ?
C5_2 C1_2 N2_2 C1_3 170.75(12) . . . . ?
B1_1 C1_2 N2_2 C1_3 -10.9(2) . . . . ?
C5_2 C1_2 N2_2 C3_2 -10.84(15) . . . . ?
B1_1 C1_2 N2_2 C3_2 167.50(12) . . . . ?
C1_2 N2_2 C3_2 C6_2 -120.69(13) . . . . ?
C1_3 N2_2 C3_2 C6_2 57.85(15) . . . . ?
C1_2 N2_2 C3_2 C7_2 117.93(13) . . . . ?
C1_3 N2_2 C3_2 C7_2 -63.53(15) . . . . ?
C1_2 N2_2 C3_2 C4_2 -2.80(15) . . . . ?
C1_3 N2_2 C3_2 C4_2 175.74(11) . . . . ?
C6_2 C3_2 C4_2 C5_2 132.24(12) . . . . ?
C7_2 C3_2 C4_2 C5_2 -104.51(13) . . . . ?
N2_2 C3_2 C4_2 C5_2 15.20(14) . . . . ?
C3_2 C4_2 C5_2 C9_2 -148.19(12) . . . . ?
C3_2 C4_2 C5_2 C1_2 -21.22(14) . . . . ?
C3_2 C4_2 C5_2 C8_2 91.51(13) . . . . ?
N2_2 C1_2 C5_2 C4_2 19.77(14) . . . . ?
B1_1 C1_2 C5_2 C4_2 -158.54(13) . . . . ?
N2_2 C1_2 C5_2 C9_2 142.96(12) . . . . ?
B1_1 C1_2 C5_2 C9_2 -35.35(19) . . . . ?
N2_2 C1_2 C5_2 C8_2 -96.97(13) . . . . ?
B1_1 C1_2 C5_2 C8_2 84.72(15) . . . . ?
C1_2 N2_2 C1_3 C6_3 89.47(17) . . . . ?
C3_2 N2_2 C1_3 C6_3 -88.88(15) . . . . ?
C1_2 N2_2 C1_3 C2_3 -94.26(16) . . . . ?
C3_2 N2_2 C1_3 C2_3 87.39(15) . . . . ?
C6_3 C1_3 C2_3 C3_3 -0.4(2) . . . . ?
N2_2 C1_3 C2_3 C3_3 -176.62(12) . . . . ?
C6_3 C1_3 C2_3 C7_3 -178.74(13) . . . . ?
N2_2 C1_3 C2_3 C7_3 5.0(2) . . . . ?
C1_3 C2_3 C3_3 C4_3 1.5(2) . . . . ?
C7_3 C2_3 C3_3 C4_3 -179.97(14) . . . . ?
C2_3 C3_3 C4_3 C5_3 -1.0(2) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.6(2) . . . . ?
C4_3 C5_3 C6_3 C1_3 1.6(2) . . . . ?
C4_3 C5_3 C6_3 C10_3 -175.84(14) . . . . ?
C2_3 C1_3 C6_3 C5_3 -1.1(2) . . . . ?
N2_2 C1_3 C6_3 C5_3 175.14(12) . . . . ?
C2_3 C1_3 C6_3 C10_3 176.10(13) . . . . ?
N2_2 C1_3 C6_3 C10_3 -7.7(2) . . . . ?
C3_3 C2_3 C7_3 C9_3 -56.28(16) . . . . ?
C1_3 C2_3 C7_3 C9_3 122.10(15) . . . . ?
C3_3 C2_3 C7_3 C8_3 62.68(16) . . . . ?
C1_3 C2_3 C7_3 C8_3 -118.94(15) . . . . ?
C5_3 C6_3 C10_3 C11_3 60.57(16) . . . . ?
C1_3 C6_3 C10_3 C11_3 -116.68(15) . . . . ?
C5_3 C6_3 C10_3 C12_3 -60.22(17) . . . . ?
C1_3 C6_3 C10_3 C12_3 122.53(15) . . . . ?
C7_1 B8_1 C1_4 N2_4 85.87(17) . . . . ?
C9_1 B8_1 C1_4 N2_4 -92.80(16) . . . . ?
Cr1_6 B8_1 C1_4 N2_4 176.21(11) . . . . ?
C7_1 B8_1 C1_4 C5_4 -94.70(16) . . . . ?
C9_1 B8_1 C1_4 C5_4 86.63(17) . . . . ?
Cr1_6 B8_1 C1_4 C5_4 -4.4(2) . . . . ?
C5_4 C1_4 N2_4 C1_5 173.47(12) . . . . ?
B8_1 C1_4 N2_4 C1_5 -7.0(2) . . . . ?
C5_4 C1_4 N2_4 C3_4 -11.09(15) . . . . ?
B8_1 C1_4 N2_4 C3_4 168.42(12) . . . . ?
C1_4 N2_4 C3_4 C7_4 143.66(13) . . . . ?
C1_5 N2_4 C3_4 C7_4 -40.35(17) . . . . ?
C1_4 N2_4 C3_4 C4_4 23.80(14) . . . . ?
C1_5 N2_4 C3_4 C4_4 -160.21(11) . . . . ?
C1_4 N2_4 C3_4 C6_4 -95.72(14) . . . . ?
C1_5 N2_4 C3_4 C6_4 80.27(14) . . . . ?
C7_4 C3_4 C4_4 C5_4 -147.59(12) . . . . ?
C6_4 C3_4 C4_4 C5_4 88.57(14) . . . . ?
N2_4 C3_4 C4_4 C5_4 -26.13(13) . . . . ?
C3_4 C4_4 C5_4 C8_4 139.41(12) . . . . ?
C3_4 C4_4 C5_4 C9_4 -100.59(13) . . . . ?
C3_4 C4_4 C5_4 C1_4 21.30(14) . . . . ?
N2_4 C1_4 C5_4 C8_4 -125.56(12) . . . . ?
B8_1 C1_4 C5_4 C8_4 54.93(17) . . . . ?
N2_4 C1_4 C5_4 C4_4 -6.50(14) . . . . ?
B8_1 C1_4 C5_4 C4_4 173.99(12) . . . . ?
N2_4 C1_4 C5_4 C9_4 113.77(13) . . . . ?
B8_1 C1_4 C5_4 C9_4 -65.73(17) . . . . ?
C1_4 N2_4 C1_5 C6_5 84.95(18) . . . . ?
C3_4 N2_4 C1_5 C6_5 -90.33(15) . . . . ?
C1_4 N2_4 C1_5 C2_5 -102.64(16) . . . . ?
C3_4 N2_4 C1_5 C2_5 82.08(15) . . . . ?
C6_5 C1_5 C2_5 C3_5 1.2(2) . . . . ?
N2_4 C1_5 C2_5 C3_5 -171.12(12) . . . . ?
C6_5 C1_5 C2_5 C7_5 -176.28(13) . . . . ?
N2_4 C1_5 C2_5 C7_5 11.4(2) . . . . ?
C1_5 C2_5 C3_5 C4_5 0.5(2) . . . . ?
C7_5 C2_5 C3_5 C4_5 178.23(14) . . . . ?
C2_5 C3_5 C4_5 C5_5 -1.8(2) . . . . ?
C3_5 C4_5 C5_5 C6_5 1.4(2) . . . . ?
C4_5 C5_5 C6_5 C1_5 0.3(2) . . . . ?
C4_5 C5_5 C6_5 C10_5 -175.84(14) . . . . ?
C2_5 C1_5 C6_5 C5_5 -1.6(2) . . . . ?
N2_4 C1_5 C6_5 C5_5 170.57(13) . . . . ?
C2_5 C1_5 C6_5 C10_5 174.14(13) . . . . ?
N2_4 C1_5 C6_5 C10_5 -13.7(2) . . . . ?
C3_5 C2_5 C7_5 C9_5 -63.57(16) . . . . ?
C1_5 C2_5 C7_5 C9_5 113.95(16) . . . . ?
C3_5 C2_5 C7_5 C8_5 56.63(18) . . . . ?
C1_5 C2_5 C7_5 C8_5 -125.85(15) . . . . ?
C5_5 C6_5 C10_5 C11_5 61.01(17) . . . . ?
C1_5 C6_5 C10_5 C11_5 -114.75(15) . . . . ?
C5_5 C6_5 C10_5 C12_5 -59.64(18) . . . . ?
C1_5 C6_5 C10_5 C12_5 124.60(15) . . . . ?
C5_7 O1_7 C2_7 C3_7 17.94(17) . . . . ?
O1_7 C2_7 C3_7 C4_7 -33.57(17) . . . . ?
C2_7 C3_7 C4_7 C5_7 35.44(16) . . . . ?
C2_7 O1_7 C5_7 C4_7 5.51(17) . . . . ?
C3_7 C4_7 C5_7 O1_7 -26.17(17) . . . . ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofurane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_MaDi223_MaDi_a_(DBA)N3Ph
_database_code_depnum_ccdc_archive 'CCDC 2306745'
loop_
_audit_author_name
_audit_author_address
'Maximilian Dietz'
;JMU Wuerzburg
Germany
;
_audit_update_record             
;
2023-11-09 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.4o (K.Radacki, 2005-23)'
_audit_creation_date             2023-11-03
_shelx_SHELXL_version_number     2019/2
_chemical_formula_moiety         'C58 H75 B2 N5, 3.5(C6 H6)'
_chemical_formula_sum            'C79 H96 B2 N5'
_chemical_formula_weight         1137.22
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.47910(10)
_cell_length_b                   13.02450(10)
_cell_length_c                   22.38830(10)
_cell_angle_alpha                79.3390(10)
_cell_angle_beta                 86.6270(10)
_cell_angle_gamma                86.6760(10)
_cell_volume                     3280.00(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    94088
_cell_measurement_theta_min      2.0110
_cell_measurement_theta_max      77.2470

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             1230
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.42.68a (Rigaku Oxford Diffraction, 2022) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.1147
1 0 -1 0.0900
-1 -1 1 0.1497
0 1 1 0.0994
0 -1 -1 0.0919
0 0 1 0.0681
0 0 -1 0.0112
-1 1 1 0.1381
1 -1 -1 0.1310
-1 -1 0 0.1493
-1 0 0 0.1105
1 0 0 0.1047
-1 1 0 0.1324
1 -1 0 0.1378
0 1 0 0.0940
0 -1 0 0.1016
1 0 1 0.1198
-1 0 -1 0.0992
-1 1 -1 0.1132
1 -1 1 0.1439
1 1 1 0.1079
-1 -1 -1 0.1283
0 -1 1 0.1088
0 1 -1 0.0731

_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.961
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     28.00  54.00   0.50    0.06    --   50.00  79.00 -34.86   52
  2  ω     26.00  52.00   0.50    0.06    --   47.95  77.00 120.00   52
  3  ω     85.00 117.00   0.50    0.06    --   47.95  19.00  90.00   64
  4  ω     36.00  74.00   0.50    0.06    --   47.95  19.00  90.00   76
  5  ω     45.00  92.00   0.50    0.26    --  107.75 -77.00  90.00   94
  6  ω     38.00 104.00   0.50    0.26    --  107.75 -77.00 150.00  132
  7  ω     35.00  71.00   0.50    0.26    --  107.75 -77.00  30.00   72
  8  ω     36.00  87.00   0.50    0.26    --  107.75 -77.00  60.00  102
  9  ω     44.00  71.00   0.50    0.26    --  107.75 -61.00 -30.00   54
 10  ω     39.00  68.00   0.50    0.26    --  107.75 -77.00 -90.00   58
 11  ω     40.00 106.00   0.50    0.26    --  107.75 -77.00-120.00  132
 12  ω     35.00  70.00   0.50    0.26    --  107.75 -61.00-180.00   70
 13  ω     36.00  68.00   0.50    0.26    --  107.75 -61.00  60.00   64
 14  ω     36.00  70.00   0.50    0.26    --  107.75 -61.00  90.00   68
 15  ω     44.00  70.00   0.50    0.26    --  107.75 -94.00-120.00   52
 16  ω     35.00 111.00   0.50    0.26    --  107.75-125.00-180.00  152
 17  ω     49.00  82.00   0.50    0.06    --   47.95-148.00  73.00   66
 18  ω     37.00  63.00   0.50    0.26    --  107.75-125.00 150.00   52
 19  ω     78.00 109.00   0.50    0.26    --  107.75-125.00 150.00   62
 20  ω     69.00 116.00   0.50    0.26    --  107.75-148.00  73.00   94
 21  ω     36.00 111.00   0.50    0.26    --  107.75-125.00  60.00  150
 22  ω     68.00 111.00   0.50    0.26    --  107.75-125.00  90.00   86
 23  ω     45.00 110.00   0.50    0.26    --  107.75-125.00   0.00  130
 24  ω     72.00 112.00   0.50    0.26    --  107.75-125.00 -90.00   80
 25  ω     70.00 112.00   0.50    0.26    --  107.75-125.00-150.00   84
 26  ω     39.00  64.00   0.50    0.26    --  107.75-125.00 -90.00   50
 27  ω     68.00 110.00   0.50    0.26    --  107.75-123.00-122.00   84
 28  ω     37.00  94.00   0.50    0.06    --   47.95-123.00-122.00  114
 29  ω     35.00 111.00   0.50    0.26    --  107.75-125.00 -30.00  152
 30  ω     74.00 100.00   0.50    0.26    --  107.75 -94.00-120.00   52
 31  ω     54.00 108.00   0.50    0.26    --  107.75-111.00  -6.06  108
 32  ω     69.00 106.00   0.50    0.26    --  107.75 -94.00  60.00   74
 33  ω     36.00  61.00   0.50    0.26    --  107.75-125.00  90.00   50
 34  ω     83.00 108.00   0.50    0.26    --   94.00-114.00 116.04   50
 35  ω    -12.00  18.00   0.50    0.06    --  -47.95   0.00 -90.00   60
 36  ω    -73.00 -48.00   0.50    0.26    --  -86.25 123.00 -42.00   50
 37  ω    -84.00 -11.00   0.50    0.06    --  -47.95 123.00 -42.00  146
 38  ω   -100.00 -29.00   0.50    0.06    --  -47.95   0.00 -90.00  142
 39  ω    -88.00 -63.00   0.50    0.26    --  -86.25 148.00 121.00   50
 40  ω   -101.00 -25.00   0.50    0.06    --  -47.95 148.00 121.00  152
 41  ω    -24.00   6.00   0.50    0.06    --   10.00 103.00  93.84   60
 42  ω      8.00  33.00   0.50    0.06    --   38.00  93.00 172.46   50
 43  ω      7.00  32.00   0.50    0.06    --   38.00  94.00  46.49   50
 44  ω     -8.00  17.00   0.50    0.06    --   26.00 101.00-100.62   50
 45  ω     17.00  42.00   0.50    0.06    --   46.00  90.00-111.61   50
 46  ω      8.00  33.00   0.50    0.06    --   38.00  92.00   5.89   50
 47  ω     -9.00  38.00   0.50    0.06    --   18.00  89.00 175.74   94
 48  ω     30.00  55.00   0.50    0.06    --   54.00  79.00 149.06   50
 49  ω     47.00  73.00   0.50    0.06    --   70.00  77.00 141.68   52
 50  ω     42.00  68.00   0.50    0.06    --   66.00  79.00  86.09   52
 51  ω     39.00  65.00   0.50    0.06    --   62.00  79.00 -58.41   52
 52  ω     42.00  73.00   0.50    0.06    --   66.00  79.00 -41.88   62
 53  ω     70.00 110.00   0.50    0.26    --   94.00  79.00 -17.58   80
 54  ω    144.00 176.00   0.50    0.26    --  107.75  77.00  30.00   64
 55  ω     85.00 124.00   0.50    0.26    --  107.75  77.00  30.00   78
 56  ω     85.00 158.00   0.50    0.26    --  107.75  77.00 -90.00  146
 57  ω    126.00 177.00   0.50    0.26    --  107.75  77.00-120.00  102
 58  ω     86.00 121.00   0.50    0.26    --  107.75  77.00-120.00   70
 59  ω     85.00 169.00   0.50    0.26    --  107.75  77.00-180.00  168
 60  ω    121.00 178.00   0.50    0.26    --  107.75  77.00 -30.00  114
 61  ω     85.00 168.00   0.50    0.26    --  107.75  77.00 -60.00  166
 62  ω     85.00 110.00   0.50    0.26    --  107.75  77.00 -30.00   50
 63  ω    137.00 163.00   0.50    0.26    --  107.75  77.00  90.00   52
 64  ω     86.00 178.00   0.50    0.26    --  107.75  77.00  60.00  184
 65  ω     85.00 111.00   0.50    0.26    --  107.75  77.00  90.00   52
 66  ω     85.00 123.00   0.50    0.26    --  107.75  77.00 150.00   76
 67  ω    131.00 157.00   0.50    0.26    --  107.75  77.00 150.00   52
 68  ω    142.00 171.00   0.50    0.26    --  107.75  77.00 120.00   58
 69  ω     85.00 125.00   0.50    0.26    --  107.75  77.00 120.00   80
 70  ω    119.00 145.00   0.50    0.26    --  107.75  77.00   0.00   52
 71  ω     86.00 112.00   0.50    0.26    --  107.75  77.00   0.00   52
 72  ω    137.00 163.00   0.50    0.26    --  107.75  77.00-150.00   52
 73  ω    116.00 142.00   0.50    0.26    --   94.00  76.00-173.03   52
 74  ω     72.00 111.00   0.50    0.26    --   94.00  76.00-173.03   78
 75  ω     85.00 120.00   0.50    0.26    --  107.75  77.00-150.00   70
 76  ω     40.00  66.00   0.50    0.06    --   62.00  75.00-173.60   52
 77  ω     87.00 138.00   0.50    0.26    --  107.75  73.00 -68.42  102
 78  ω    153.00 178.00   0.50    0.26    --  107.75  73.00 -68.42   50
 79  ω     91.00 121.00   0.50    0.26    --  107.75  61.00-120.00   60
 80  ω    138.00 178.00   0.50    0.26    --  107.75  72.00 104.20   80
 81  ω     89.00 132.00   0.50    0.26    --  107.75  72.00 104.20   86
 82  ω     74.00 100.00   0.50    0.26    --   94.00  71.00 100.67   52
 83  ω     91.00 126.00   0.50    0.26    --  107.75  61.00 150.00   70
 84  ω     99.00 160.00   0.50    0.26    --  107.75  61.00 120.00  122
 85  ω    128.00 175.00   0.50    0.26    --  102.00  61.00  13.72   94
 86  ω     86.00 113.00   0.50    0.26    --  102.00  61.00  13.72   54
 87  ω     91.00 168.00   0.50    0.26    --  107.75  61.00   0.00  154
 88  ω     91.00 134.00   0.50    0.26    --  107.75  61.00 -30.00   86
 89  ω     92.00 165.00   0.50    0.26    --  107.75  61.00  30.00  146
 90  ω     91.00 156.00   0.50    0.26    --  107.75  61.00 -90.00  130
 91  ω     91.00 166.00   0.50    0.26    --  107.75  61.00-150.00  150
 92  ω     91.00 154.00   0.50    0.26    --  107.75  61.00-180.00  126
 93  ω    126.00 152.00   0.50    0.26    --  107.75  61.00-120.00   52
 94  ω    139.00 165.00   0.50    0.26    --  107.75  61.00  60.00   52
 95  ω     91.00 174.00   0.50    0.26    --  107.75  61.00  90.00  166
 96  ω     91.00 128.00   0.50    0.26    --  107.75  61.00  60.00   74
 97  ω    128.00 160.00   0.50    0.26    --  107.75  45.00  60.00   64
 98  ω    131.00 166.00   0.50    0.26    --  107.75  45.00 -60.00   70
 99  ω    123.00 172.00   0.50    0.26    --  107.75  45.00-120.00   98
 100  ω     98.00 173.00   0.50    0.26    --  107.75  15.00-150.00  150
 101  ω     99.00 124.00   0.50    0.26    --  107.75 123.00 -42.00   50
 102  ω     96.00 143.00   0.50    0.26    --  107.75 125.00 -60.00   94
 103  ω    149.00 177.00   0.50    0.26    --  107.75 125.00 -60.00   56
 104  ω     99.00 124.00   0.50    0.26    --  107.75 148.00 121.00   50
 105  ω    103.00 147.00   0.50    0.26    --  107.75 125.00 120.00   88
 106  ω    152.00 177.00   0.50    0.26    --  107.75 125.00 120.00   50
 107  ω    -63.00 -25.00   0.50    0.06    --  -47.95 -77.00 120.00   76
 108  ω   -116.00 -74.00   0.50    0.06    --  -47.95 -77.00 120.00   84
 109  ω   -113.00 -88.00   0.50    0.06    --  -47.95-148.00  73.00   50
 110  ω   -128.00-103.00   0.50    0.26    --  -86.25-148.00  73.00   50
 111  ω   -141.00-116.00   0.50    0.26    --  -86.25-123.00-122.00   50
 112  ω    -51.00 -25.00   0.50    0.06    --  -47.95 -77.00 -30.00   52
 113  ω    -55.00 -30.00   0.50    0.06    --  -54.00 -80.00  54.13   50
 114  ω    -63.00 -38.00   0.50    0.06    --  -62.00 -80.00 116.95   50
 115  ω   -120.00 -94.00   0.50    0.06    --  -62.00 -80.00 116.95   52
 116  ω    -77.00 -46.00   0.50    0.26    --  -70.00 -80.00 -86.95   62
 117  ω    -87.00 -62.00   0.50    0.26    --  -86.25 -79.00-133.73   50
 118  ω    -63.00 -35.00   0.50    0.06    --  -58.00 -79.00-154.88   56
 119  ω    -94.00 -62.00   0.50    0.26    --  -86.25 -79.00-178.20   64
 120  ω   -118.00 -63.00   0.50    0.26    --  -86.25 -78.00-155.87  110
 121  ω   -131.00 -89.00   0.50    0.06    --  -58.00 -79.00-154.88   84
 122  ω   -123.00 -97.00   0.50    0.06    --  -58.00 -78.00-129.82   52
 123  ω    -61.00 -35.00   0.50    0.06    --  -58.00 -78.00-129.82   52
 124  ω    -61.00 -35.00   0.50    0.06    --  -58.00 -78.00  -5.39   52
 125  ω    -99.00 -62.00   0.50    0.26    --  -86.25 -79.00  -9.15   74
 126  ω    -88.00 -59.00   0.50    0.26    --  -82.00 -78.00 -39.26   58
 127  ω   -101.00 -62.00   0.50    0.26    --  -86.25 -79.00  11.26   78
 128  ω    -89.00 -63.00   0.50    0.26    --  -86.25 -78.00  39.35   52
 129  ω    -87.00 -62.00   0.50    0.26    --  -86.25 -79.00  85.70   50
 130  ω    -88.00 -63.00   0.50    0.26    --  -86.25 -77.00 120.00   50
 131  ω    -60.00 -35.00   0.50    0.06    --  -58.00 -78.00  37.44   50
 132  ω    -90.00 -63.00   0.50    0.26    --  -86.25 -77.00 -90.00   54
 133  ω    -90.00 -63.00   0.50    0.26    --  -86.25 -77.00 -60.00   54
 134  ω   -108.00 -63.00   0.50    0.26    --  -86.25 -77.00-120.00   90
 135  ω    -90.00 -64.00   0.50    0.26    --  -86.25 -78.00 -47.98   52
 136  ω    -81.00 -55.00   0.50    0.26    --  -78.00 -76.00-117.50   52
 137  ω    -92.00 -63.00   0.50    0.26    --  -86.25 -77.00  23.58   58
 138  ω   -126.00 -78.00   0.50    0.06    --  -54.00 -76.00 -78.04   96
 139  ω    -92.00 -63.00   0.50    0.26    --  -86.25 -77.00  60.00   58
 140  ω    -92.00 -63.00   0.50    0.26    --  -86.25 -77.00 150.00   58
 141  ω    -97.00 -60.00   0.50    0.26    --  -82.00 -76.00 164.64   74
 142  ω    -72.00 -36.00   0.50    0.06    --  -58.00 -76.00 166.50   72
 143  ω    -76.00 -51.00   0.50    0.26    --  -74.00 -76.00 103.12   50
 144  ω    -78.00 -52.00   0.50    0.26    --  -74.00 -75.00  35.25   52
 145  ω    -78.00 -52.00   0.50    0.26    --  -74.00 -75.00   5.20   52
 146  ω    -93.00 -40.00   0.50    0.06    --  -62.00 -75.00 -28.88  106
 147  ω    -70.00 -33.00   0.50    0.06    --  -54.00 -76.00 -78.04   74
 148  ω    -77.00 -52.00   0.50    0.26    --  -74.00 -74.00-152.63   50
 149  ω    -90.00 -64.00   0.50    0.26    --  -86.25 -75.00-105.45   52
 150  ω    -93.00 -57.00   0.50    0.26    --  -78.00 -73.00-167.12   72
 151  ω    -82.00 -56.00   0.50    0.26    --  -78.00 -74.00  57.66   52
 152  ω    -91.00 -65.00   0.50    0.26    --  -86.25 -74.00 134.97   52
 153  ω    -81.00 -56.00   0.50    0.26    --  -78.00 -75.00 169.31   50
 154  ω    -89.00 -56.00   0.50    0.26    --  -78.00 -74.00 175.12   66
 155  ω    -83.00 -57.00   0.50    0.26    --  -78.00 -73.00  72.79   52
 156  ω    -92.00 -66.00   0.50    0.26    --  -86.25 -71.00  96.24   52
 157  ω    -90.00 -65.00   0.50    0.26    --  -86.25 -72.00 -80.28   50
 158  ω    -73.00 -47.00   0.50    0.06    --  -66.00 -68.00-135.11   52
 159  ω    -87.00 -61.00   0.50    0.26    --  -82.00 -72.00-137.21   52
 160  ω   -136.00-110.00   0.50    0.26    --  -86.25 -72.00 -80.28   52
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.1302815000
_diffrn_orient_matrix_UB_12      -0.0300301000
_diffrn_orient_matrix_UB_13      0.0094726000
_diffrn_orient_matrix_UB_21      0.0222261000
_diffrn_orient_matrix_UB_22      0.0076154000
_diffrn_orient_matrix_UB_23      -0.0691791000
_diffrn_orient_matrix_UB_31      0.0254584000
_diffrn_orient_matrix_UB_32      0.1164481000
_diffrn_orient_matrix_UB_33      -0.0062516000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix 6000'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            134016
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.010
_diffrn_reflns_theta_max         70.071
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12419
_reflns_number_gt                11545
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_structure_solution    "SHELXT 2018/2 (Sheldrick, 2018)'"
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0603P)²+1.6054P] 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         12419
_refine_ls_number_parameters     791
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0938
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_restrained_S_all      0.856
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.034
_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 0.41414(9) 0.35755(8) 0.78009(5) 0.0145(2) Uani 1 1 d . . . . .
C2_1 C 0.50381(8) 0.42613(8) 0.72897(4) 0.01528(19) Uani 1 1 d . . . . .
C3_1 C 0.62248(9) 0.41013(8) 0.71571(5) 0.0184(2) Uani 1 1 d . . . . .
H3_1 H 0.663762 0.350821 0.737370 0.022 Uiso 1 1 calc R U . . .
C4_1 C 0.68185(9) 0.47974(9) 0.67112(5) 0.0211(2) Uani 1 1 d . . . . .
H4_1 H 0.762781 0.467549 0.662007 0.025 Uiso 1 1 calc R U . . .
C5_1 C 0.62182(9) 0.56682(8) 0.64023(5) 0.0209(2) Uani 1 1 d . . . . .
H5_1 H 0.662111 0.615175 0.610218 0.025 Uiso 1 1 calc R U . . .
C6_1 C 0.50217(9) 0.58419(8) 0.65287(4) 0.0177(2) Uani 1 1 d . . . . .
H6_1 H 0.462385 0.644505 0.631320 0.021 Uiso 1 1 calc R U . . .
C7_1 C 0.44023(8) 0.51461(7) 0.69649(4) 0.01487(19) Uani 1 1 d . . . . .
B8_1 B 0.30668(9) 0.51101(8) 0.72783(5) 0.0141(2) Uani 1 1 d . . . . .
C9_1 C 0.33068(8) 0.52776(8) 0.79648(4) 0.01450(19) Uani 1 1 d . . . . .
C10_1 C 0.31575(8) 0.61829(8) 0.82113(4) 0.01638(19) Uani 1 1 d . . . . .
H10_1 H 0.284580 0.680507 0.797060 0.020 Uiso 1 1 calc R U . . .
C11_1 C 0.34551(9) 0.61980(8) 0.88038(5) 0.0187(2) Uani 1 1 d . . . . .
H11_1 H 0.334562 0.682209 0.896698 0.022 Uiso 1 1 calc R U . . .
C12_1 C 0.39133(9) 0.52889(8) 0.91516(5) 0.0190(2) Uani 1 1 d . . . . .
H12_1 H 0.408824 0.527924 0.956218 0.023 Uiso 1 1 calc R U . . .
C13_1 C 0.41186(8) 0.43863(8) 0.89001(4) 0.0168(2) Uani 1 1 d . . . . .
H13_1 H 0.444452 0.377298 0.914306 0.020 Uiso 1 1 calc R U . . .
C14_1 C 0.38583(8) 0.43600(7) 0.83014(4) 0.01472(19) Uani 1 1 d . . . . .
N15_1 N 0.30056(7) 0.38627(6) 0.74338(4) 0.01367(16) Uani 1 1 d . . . . .
N16_1 N 0.23673(7) 0.32243(6) 0.72454(4) 0.01531(17) Uani 1 1 d . . . . .
N17_1 N 0.16057(7) 0.36453(7) 0.68432(4) 0.01657(17) Uani 1 1 d . . . . .
C1_2 C 0.07962(9) 0.29199(8) 0.67603(5) 0.0183(2) Uani 1 1 d . . . . .
C2_2 C 0.05109(10) 0.20344(9) 0.71951(5) 0.0231(2) Uani 1 1 d . . . . .
H2_2 H 0.090515 0.188113 0.756483 0.028 Uiso 1 1 calc R U . . .
C3_2 C -0.03390(10) 0.13810(9) 0.70914(5) 0.0284(2) Uani 1 1 d . . . . .
H3_2 H -0.050550 0.077679 0.738649 0.034 Uiso 1 1 calc R U . . .
C4_2 C -0.09497(10) 0.16003(10) 0.65609(6) 0.0307(3) Uani 1 1 d . . . . .
H4_2 H -0.153452 0.115329 0.649317 0.037 Uiso 1 1 calc R U . . .
C5_2 C -0.06930(10) 0.24803(10) 0.61323(5) 0.0298(3) Uani 1 1 d . . . . .
H5_2 H -0.110884 0.263995 0.576950 0.036 Uiso 1 1 calc R U . . .
C6_2 C 0.01667(10) 0.31306(9) 0.62285(5) 0.0241(2) Uani 1 1 d . . . . .
H6_2 H 0.033225 0.372940 0.592908 0.029 Uiso 1 1 calc R U . . .
C1_3 C 0.46760(8) 0.23641(7) 0.78809(4) 0.01458(19) Uani 1 1 d . . . . .
N2_3 N 0.52847(7) 0.18548(6) 0.83314(4) 0.01484(17) Uani 1 1 d . . . . .
C3_3 C 0.59201(9) 0.08275(8) 0.82201(5) 0.0184(2) Uani 1 1 d . . . . .
C4_3 C 0.58113(9) 0.09555(8) 0.75363(5) 0.0204(2) Uani 1 1 d . . . . .
H4A_3 H 0.571890 0.026845 0.741997 0.025 Uiso 1 1 calc R U . . .
H4B_3 H 0.651684 0.126705 0.731653 0.025 Uiso 1 1 calc R U . . .
C5_3 C 0.47247(9) 0.16826(8) 0.73794(5) 0.0183(2) Uani 1 1 d . . . . .
C6_3 C 0.53298(10) -0.01212(8) 0.85961(5) 0.0250(2) Uani 1 1 d . . . . .
H6A_3 H 0.451500 -0.011191 0.848606 0.037 Uiso 1 1 calc R U . . .
H6B_3 H 0.535442 -0.009562 0.902984 0.037 Uiso 1 1 calc R U . . .
H6C_3 H 0.574195 -0.076405 0.851316 0.037 Uiso 1 1 calc R U . . .
C7_3 C 0.71890(10) 0.07581(9) 0.83916(5) 0.0249(2) Uani 1 1 d . . . . .
H7A_3 H 0.756197 0.009579 0.831472 0.037 Uiso 1 1 calc R U . . .
H7B_3 H 0.722194 0.079112 0.882397 0.037 Uiso 1 1 calc R U . . .
H7C_3 H 0.760035 0.134263 0.814644 0.037 Uiso 1 1 calc R U . . .
C8_3 C 0.48290(10) 0.22547(8) 0.67178(5) 0.0232(2) Uani 1 1 d . . . . .
H8A_3 H 0.482800 0.174686 0.644491 0.035 Uiso 1 1 calc R U . . .
H8B_3 H 0.555961 0.262231 0.664834 0.035 Uiso 1 1 calc R U . . .
H8C_3 H 0.416629 0.276100 0.663666 0.035 Uiso 1 1 calc R U . . .
C9_3 C 0.36128(9) 0.10436(8) 0.74522(5) 0.0223(2) Uani 1 1 d . . . . .
H9A_3 H 0.294840 0.149968 0.729482 0.034 Uiso 1 1 calc R U . . .
H9B_3 H 0.345204 0.075707 0.788372 0.034 Uiso 1 1 calc R U . . .
H9C_3 H 0.373430 0.046942 0.722402 0.034 Uiso 1 1 calc R U . . .
C1_4 C 0.52802(8) 0.20848(7) 0.89461(4) 0.01512(19) Uani 1 1 d . . . . .
C2_4 C 0.62385(9) 0.25584(7) 0.91324(5) 0.0167(2) Uani 1 1 d . . . . .
C3_4 C 0.62255(9) 0.26742(8) 0.97407(5) 0.0197(2) Uani 1 1 d . . . . .
H3_4 H 0.686812 0.297584 0.988048 0.024 Uiso 1 1 calc R U . . .
C4_4 C 0.53021(10) 0.23612(8) 1.01440(5) 0.0214(2) Uani 1 1 d . . . . .
H4_4 H 0.531691 0.244099 1.055672 0.026 Uiso 1 1 calc R U . . .
C5_4 C 0.43556(9) 0.19313(8) 0.99451(5) 0.0200(2) Uani 1 1 d . . . . .
H5_4 H 0.371412 0.173654 1.022283 0.024 Uiso 1 1 calc R U . . .
C6_4 C 0.43202(9) 0.17767(8) 0.93462(4) 0.0170(2) Uani 1 1 d . . . . .
C7_4 C 0.72268(9) 0.30321(8) 0.87063(5) 0.0188(2) Uani 1 1 d . . . . .
H7_4 H 0.717884 0.279817 0.830784 0.023 Uiso 1 1 calc R U . . .
C8_4 C 0.84367(9) 0.26789(9) 0.89516(5) 0.0246(2) Uani 1 1 d . . . . .
H8A_4 H 0.903923 0.285552 0.862576 0.037 Uiso 1 1 calc R U . . .
H8B_4 H 0.846806 0.192087 0.909706 0.037 Uiso 1 1 calc R U . . .
H8C_4 H 0.857406 0.303516 0.928834 0.037 Uiso 1 1 calc R U . . .
C9_4 C 0.70863(9) 0.42312(8) 0.85937(5) 0.0221(2) Uani 1 1 d . . . . .
H9A_4 H 0.771062 0.452720 0.830706 0.033 Uiso 1 1 calc R U . . .
H9B_4 H 0.713219 0.447729 0.897924 0.033 Uiso 1 1 calc R U . . .
H9C_4 H 0.632636 0.445421 0.842282 0.033 Uiso 1 1 calc R U . . .
C10_4 C 0.32203(9) 0.13341(8) 0.91655(5) 0.0190(2) Uani 1 1 d . . . . .
H10_4 H 0.338171 0.114747 0.875396 0.023 Uiso 1 1 calc R U . . .
C11_4 C 0.22086(9) 0.21651(9) 0.91200(5) 0.0252(2) Uani 1 1 d . . . . .
H11A_4 H 0.241384 0.276847 0.880787 0.038 Uiso 1 1 calc R U . . .
H11B_4 H 0.206280 0.238882 0.951339 0.038 Uiso 1 1 calc R U . . .
H11C_4 H 0.150349 0.186840 0.900982 0.038 Uiso 1 1 calc R U . . .
C12_4 C 0.28892(10) 0.03382(9) 0.96106(5) 0.0256(2) Uani 1 1 d . . . . .
H12A_4 H 0.223826 0.002724 0.945561 0.038 Uiso 1 1 calc R U . . .
H12B_4 H 0.265487 0.051422 1.000891 0.038 Uiso 1 1 calc R U . . .
H12C_4 H 0.356305 -0.016293 0.965155 0.038 Uiso 1 1 calc R U . . .
C1_5 C 0.18178(8) 0.56455(7) 0.70351(4) 0.01462(19) Uani 1 1 d . . . . .
N2_5 N 0.15849(7) 0.62659(6) 0.65194(4) 0.01518(17) Uani 1 1 d . . . . .
C3_5 C 0.02791(9) 0.65213(8) 0.64198(5) 0.0191(2) Uani 1 1 d . . . . .
C4_5 C -0.02477(9) 0.57541(8) 0.69523(5) 0.0193(2) Uani 1 1 d . . . . .
H4A_5 H -0.041909 0.509557 0.682122 0.023 Uiso 1 1 calc R U . . .
H4B_5 H -0.098218 0.605971 0.711479 0.023 Uiso 1 1 calc R U . . .
C5_5 C 0.06670(8) 0.55473(8) 0.74362(4) 0.0166(2) Uani 1 1 d . . . . .
C6_5 C -0.00531(9) 0.62858(9) 0.58133(5) 0.0237(2) Uani 1 1 d . . . . .
H6A_5 H 0.036646 0.673781 0.548105 0.036 Uiso 1 1 calc R U . . .
H6B_5 H -0.089659 0.641623 0.577241 0.036 Uiso 1 1 calc R U . . .
H6C_5 H 0.015683 0.555159 0.579540 0.036 Uiso 1 1 calc R U . . .
C7_5 C -0.00587(10) 0.76739(9) 0.64214(5) 0.0233(2) Uani 1 1 d . . . . .
H7A_5 H 0.037976 0.811109 0.609025 0.035 Uiso 1 1 calc R U . . .
H7B_5 H 0.012561 0.784892 0.681147 0.035 Uiso 1 1 calc R U . . .
H7C_5 H -0.089795 0.780024 0.636353 0.035 Uiso 1 1 calc R U . . .
C8_5 C 0.05565(9) 0.64219(8) 0.78254(5) 0.0188(2) Uani 1 1 d . . . . .
H8A_5 H 0.086527 0.706575 0.758692 0.028 Uiso 1 1 calc R U . . .
H8B_5 H 0.100196 0.620298 0.819147 0.028 Uiso 1 1 calc R U . . .
H8C_5 H -0.026738 0.654906 0.794344 0.028 Uiso 1 1 calc R U . . .
C9_5 C 0.04884(9) 0.45245(8) 0.78841(5) 0.0191(2) Uani 1 1 d . . . . .
H9A_5 H 0.034702 0.396935 0.765929 0.029 Uiso 1 1 calc R U . . .
H9B_5 H -0.018510 0.461545 0.816257 0.029 Uiso 1 1 calc R U . . .
H9C_5 H 0.118890 0.433266 0.811779 0.029 Uiso 1 1 calc R U . . .
C1_6 C 0.24178(9) 0.67461(8) 0.60474(4) 0.0170(2) Uani 1 1 d . . . . .
C2_6 C 0.27954(9) 0.77463(8) 0.60771(5) 0.0199(2) Uani 1 1 d . . . . .
C3_6 C 0.34537(10) 0.82584(9) 0.55796(5) 0.0255(2) Uani 1 1 d . . . . .
H3_6 H 0.369586 0.894264 0.558246 0.031 Uiso 1 1 calc R U . . .
C4_6 C 0.37632(11) 0.77934(9) 0.50814(5) 0.0279(2) Uani 1 1 d . . . . .
H4_6 H 0.419853 0.816303 0.474350 0.033 Uiso 1 1 calc R U . . .
C5_6 C 0.34372(10) 0.67895(9) 0.50766(5) 0.0234(2) Uani 1 1 d . . . . .
H5_6 H 0.368042 0.646545 0.474022 0.028 Uiso 1 1 calc R U . . .
C6_6 C 0.27580(9) 0.62419(8) 0.55559(4) 0.0185(2) Uani 1 1 d . . . . .
C7_6 C 0.26100(10) 0.82566(8) 0.66396(5) 0.0215(2) Uani 1 1 d . . . . .
H7_6 H 0.205348 0.783204 0.693191 0.026 Uiso 1 1 calc R U . . .
C8_6 C 0.20932(11) 0.93858(9) 0.65016(6) 0.0294(3) Uani 1 1 d . . . . .
H8A_6 H 0.265901 0.983295 0.624853 0.044 Uiso 1 1 calc R U . . .
H8B_6 H 0.191745 0.964058 0.688387 0.044 Uiso 1 1 calc R U . . .
H8C_6 H 0.137359 0.940393 0.628423 0.044 Uiso 1 1 calc R U . . .
C9_6 C 0.37708(10) 0.82375(9) 0.69503(5) 0.0248(2) Uani 1 1 d . . . . .
H9A_6 H 0.409678 0.751675 0.704216 0.037 Uiso 1 1 calc R U . . .
H9B_6 H 0.363429 0.851169 0.732888 0.037 Uiso 1 1 calc R U . . .
H9C_6 H 0.432205 0.867179 0.667807 0.037 Uiso 1 1 calc R U . . .
C10_6 C 0.24813(9) 0.51207(8) 0.55386(4) 0.0191(2) Uani 1 1 d . . . . .
H10_6 H 0.194117 0.486867 0.589581 0.023 Uiso 1 1 calc R U . . .
C11_6 C 0.35962(10) 0.44062(9) 0.55862(5) 0.0236(2) Uani 1 1 d . . . . .
H11A_6 H 0.338716 0.367568 0.563330 0.035 Uiso 1 1 calc R U . . .
H11B_6 H 0.401634 0.449847 0.593980 0.035 Uiso 1 1 calc R U . . .
H11C_6 H 0.409685 0.458831 0.521607 0.035 Uiso 1 1 calc R U . . .
C12_6 C 0.18874(10) 0.50168(9) 0.49573(5) 0.0246(2) Uani 1 1 d . . . . .
H12A_6 H 0.241984 0.522794 0.460294 0.037 Uiso 1 1 calc R U . . .
H12B_6 H 0.117211 0.546794 0.491918 0.037 Uiso 1 1 calc R U . . .
H12C_6 H 0.169099 0.428816 0.497877 0.037 Uiso 1 1 calc R U . . .
C1_7 C 1.02402(10) 0.01058(9) 0.86991(5) 0.0245(2) Uani 1 1 d . . . . .
H1_7 H 0.999139 0.080842 0.854501 0.029 Uiso 1 1 calc R U . . .
C2_7 C 0.97858(10) -0.03990(10) 0.92534(5) 0.0294(3) Uani 1 1 d . . . . .
H2_7 H 0.923239 -0.004059 0.948328 0.035 Uiso 1 1 calc R U . . .
C3_7 C 1.01375(11) -0.14302(11) 0.94748(6) 0.0344(3) Uani 1 1 d . . . . .
H3_7 H 0.982092 -0.177855 0.985501 0.041 Uiso 1 1 calc R U . . .
C4_7 C 1.09509(11) -0.19526(10) 0.91413(6) 0.0341(3) Uani 1 1 d . . . . .
H4_7 H 1.118744 -0.266028 0.929025 0.041 Uiso 1 1 calc R U . . .
C5_7 C 1.14154(11) -0.14370(9) 0.85905(6) 0.0300(3) Uani 1 1 d . . . . .
H5_7 H 1.198224 -0.178816 0.836391 0.036 Uiso 1 1 calc R U . . .
C6_7 C 1.10570(10) -0.04112(9) 0.83685(5) 0.0257(2) Uani 1 1 d . . . . .
H6_7 H 1.137310 -0.006202 0.798836 0.031 Uiso 1 1 calc R U . . .
C1_8 C 0.20209(14) 1.15724(12) 0.51411(6) 0.0454(4) Uani 1 1 d . . . . .
H1_8 H 0.174883 1.192288 0.546256 0.055 Uiso 1 1 calc R U . . .
C2_8 C 0.14153(13) 1.07591(14) 0.50133(7) 0.0525(4) Uani 1 1 d . . . . .
H2_8 H 0.071976 1.055537 0.524530 0.063 Uiso 1 1 calc R U . . .
C3_8 C 0.18115(15) 1.02433(12) 0.45535(8) 0.0503(4) Uani 1 1 d . . . . .
H3_8 H 0.139484 0.968003 0.447094 0.060 Uiso 1 1 calc R U . . .
C4_8 C 0.28057(13) 1.05399(12) 0.42142(7) 0.0451(3) Uani 1 1 d . . . . .
H4_8 H 0.308120 1.018317 0.389597 0.054 Uiso 1 1 calc R U . . .
C5_8 C 0.34066(13) 1.13575(13) 0.43353(7) 0.0448(3) Uani 1 1 d . . . . .
H5_8 H 0.409269 1.156868 0.409673 0.054 Uiso 1 1 calc R U . . .
C6_8 C 0.30183(14) 1.18706(11) 0.48002(7) 0.0428(3) Uani 1 1 d . . . . .
H6_8 H 0.343998 1.242942 0.488474 0.051 Uiso 1 1 calc R U . . .
C1_9 C -0.11542(11) 0.53486(10) 0.99295(5) 0.0289(2) Uani 1 1 d . . . . .
H1_9 H -0.194631 0.558787 0.987966 0.035 Uiso 1 1 calc R U . . .
C2_9 C -0.04159(11) 0.52928(10) 0.94235(5) 0.0304(3) Uani 1 1 d . . . . .
H2_9 H -0.070295 0.549484 0.902733 0.036 Uiso 1 1 calc R U . . .
C3_9 C 0.07405(11) 0.49432(9) 0.94929(5) 0.0282(2) Uani 1 1 d . . . . .
H3_9 H 0.124614 0.490430 0.914550 0.034 Uiso 1 1 calc R U . . .
C1_10 C 0.63233(12) 0.69936(10) 0.79629(7) 0.0404(3) Uani 1 1 d . . . . .
H1_10 H 0.570123 0.658785 0.789201 0.048 Uiso 1 1 calc R U . . .
C2_10 C 0.68384(12) 0.76726(11) 0.74869(7) 0.0393(3) Uani 1 1 d . . . . .
H2_10 H 0.656921 0.773661 0.708788 0.047 Uiso 1 1 calc R U . . .
C3_10 C 0.77486(11) 0.82612(10) 0.75913(6) 0.0358(3) Uani 1 1 d . . . . .
H3_10 H 0.809403 0.873820 0.726533 0.043 Uiso 1 1 calc R U . . .
C4_10 C 0.81528(10) 0.81534(10) 0.81699(7) 0.0337(3) Uani 1 1 d . . . . .
H4_10 H 0.878966 0.854322 0.823978 0.040 Uiso 1 1 calc R U . . .
C5_10 C 0.76331(12) 0.74811(10) 0.86456(6) 0.0350(3) Uani 1 1 d . . . . .
H5_10 H 0.790592 0.741312 0.904418 0.042 Uiso 1 1 calc R U . . .
C6_10 C 0.67157(12) 0.69061(10) 0.85430(7) 0.0375(3) Uani 1 1 d . . . . .
H6_10 H 0.635277 0.644849 0.887237 0.045 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 N15_1 1.5720(13) . ?
B1_1 C1_3 1.6414(14) . ?
B1_1 C14_1 1.6575(14) . ?
B1_1 C2_1 1.6604(14) . ?
C2_1 C3_1 1.3892(14) . ?
C2_1 C7_1 1.4299(14) . ?
C3_1 C4_1 1.3926(15) . ?
C4_1 C5_1 1.3838(15) . ?
C5_1 C6_1 1.3999(15) . ?
C6_1 C7_1 1.3951(14) . ?
C7_1 B8_1 1.6476(14) . ?
B8_1 N15_1 1.6020(13) . ?
B8_1 C9_1 1.6329(14) . ?
B8_1 C1_5 1.6351(14) . ?
C9_1 C10_1 1.3896(14) . ?
C9_1 C14_1 1.4255(13) . ?
C10_1 C11_1 1.3931(14) . ?
C11_1 C12_1 1.3856(15) . ?
C12_1 C13_1 1.3970(14) . ?
C13_1 C14_1 1.3974(14) . ?
N15_1 N16_1 1.2819(12) . ?
N16_1 N17_1 1.3153(12) . ?
N17_1 C1_2 1.4062(13) . ?
C1_2 C6_2 1.4043(15) . ?
C1_2 C2_2 1.4057(15) . ?
C2_2 C3_2 1.3877(15) . ?
C3_2 C4_2 1.3904(17) . ?
C4_2 C5_2 1.3857(18) . ?
C5_2 C6_2 1.3882(16) . ?
C1_3 N2_3 1.3142(13) . ?
C1_3 C5_3 1.5515(13) . ?
N2_3 C1_4 1.4611(12) . ?
N2_3 C3_3 1.5406(12) . ?
C3_3 C4_3 1.5208(14) . ?
C3_3 C7_3 1.5214(14) . ?
C3_3 C6_3 1.5296(15) . ?
C4_3 C5_3 1.5387(14) . ?
C5_3 C8_3 1.5313(14) . ?
C5_3 C9_3 1.5482(15) . ?
C1_4 C6_4 1.4071(14) . ?
C1_4 C2_4 1.4115(14) . ?
C2_4 C3_4 1.3969(14) . ?
C2_4 C7_4 1.5212(14) . ?
C3_4 C4_4 1.3807(15) . ?
C4_4 C5_4 1.3827(15) . ?
C5_4 C6_4 1.3956(14) . ?
C6_4 C10_4 1.5235(14) . ?
C7_4 C9_4 1.5357(14) . ?
C7_4 C8_4 1.5377(14) . ?
C10_4 C12_4 1.5343(14) . ?
C10_4 C11_4 1.5355(15) . ?
C1_5 N2_5 1.3128(13) . ?
C1_5 C5_5 1.5509(13) . ?
N2_5 C1_6 1.4589(13) . ?
N2_5 C3_5 1.5366(12) . ?
C3_5 C6_5 1.5205(14) . ?
C3_5 C4_5 1.5264(14) . ?
C3_5 C7_5 1.5291(14) . ?
C4_5 C5_5 1.5304(13) . ?
C5_5 C9_5 1.5283(14) . ?
C5_5 C8_5 1.5525(14) . ?
C1_6 C6_6 1.4077(14) . ?
C1_6 C2_6 1.4108(15) . ?
C2_6 C3_6 1.3932(15) . ?
C2_6 C7_6 1.5280(14) . ?
C3_6 C4_6 1.3841(17) . ?
C4_6 C5_6 1.3827(17) . ?
C5_6 C6_6 1.3967(15) . ?
C6_6 C10_6 1.5202(14) . ?
C7_6 C9_6 1.5358(15) . ?
C7_6 C8_6 1.5371(15) . ?
C10_6 C11_6 1.5351(15) . ?
C10_6 C12_6 1.5352(14) . ?
C1_7 C2_7 1.3805(17) . ?
C1_7 C6_7 1.3820(16) . ?
C2_7 C3_7 1.3882(19) . ?
C3_7 C4_7 1.3872(19) . ?
C4_7 C5_7 1.3832(19) . ?
C5_7 C6_7 1.3842(17) . ?
C1_8 C6_8 1.372(2) . ?
C1_8 C2_8 1.381(2) . ?
C2_8 C3_8 1.372(3) . ?
C3_8 C4_8 1.367(2) . ?
C4_8 C5_8 1.377(2) . ?
C5_8 C6_8 1.377(2) . ?
C1_9 C3_9 1.3826(16) 2_567 ?
C1_9 C2_9 1.3845(17) . ?
C2_9 C3_9 1.3863(17) . ?
C1_10 C2_10 1.380(2) . ?
C1_10 C6_10 1.382(2) . ?
C2_10 C3_10 1.386(2) . ?
C3_10 C4_10 1.382(2) . ?
C4_10 C5_10 1.378(2) . ?
C5_10 C6_10 1.381(2) . ?

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
N15_1 B1_1 C1_3 117.61(8) . . ?
N15_1 B1_1 C14_1 97.66(7) . . ?
C1_3 B1_1 C14_1 131.45(8) . . ?
N15_1 B1_1 C2_1 96.36(7) . . ?
C1_3 B1_1 C2_1 105.14(8) . . ?
C14_1 B1_1 C2_1 102.62(7) . . ?
C3_1 C2_1 C7_1 120.20(9) . . ?
C3_1 C2_1 B1_1 130.55(9) . . ?
C7_1 C2_1 B1_1 109.24(8) . . ?
C2_1 C3_1 C4_1 120.99(9) . . ?
C5_1 C4_1 C3_1 119.37(9) . . ?
C4_1 C5_1 C6_1 120.48(9) . . ?
C7_1 C6_1 C5_1 121.26(9) . . ?
C6_1 C7_1 C2_1 117.67(9) . . ?
C6_1 C7_1 B8_1 136.12(9) . . ?
C2_1 C7_1 B8_1 105.90(8) . . ?
N15_1 B8_1 C9_1 96.89(7) . . ?
N15_1 B8_1 C1_5 110.29(8) . . ?
C9_1 B8_1 C1_5 113.13(8) . . ?
N15_1 B8_1 C7_1 97.06(7) . . ?
C9_1 B8_1 C7_1 100.99(7) . . ?
C1_5 B8_1 C7_1 132.22(8) . . ?
C10_1 C9_1 C14_1 120.03(9) . . ?
C10_1 C9_1 B8_1 128.94(9) . . ?
C14_1 C9_1 B8_1 110.65(8) . . ?
C9_1 C10_1 C11_1 121.42(9) . . ?
C12_1 C11_1 C10_1 118.99(9) . . ?
C11_1 C12_1 C13_1 120.17(9) . . ?
C12_1 C13_1 C14_1 121.88(9) . . ?
C13_1 C14_1 C9_1 117.20(9) . . ?
C13_1 C14_1 B1_1 137.64(9) . . ?
C9_1 C14_1 B1_1 104.72(8) . . ?
N16_1 N15_1 B1_1 126.66(8) . . ?
N16_1 N15_1 B8_1 132.51(8) . . ?
B1_1 N15_1 B8_1 99.91(7) . . ?
N15_1 N16_1 N17_1 116.02(8) . . ?
N16_1 N17_1 C1_2 111.47(8) . . ?
C6_2 C1_2 C2_2 117.47(9) . . ?
C6_2 C1_2 N17_1 118.08(9) . . ?
C2_2 C1_2 N17_1 124.28(9) . . ?
C3_2 C2_2 C1_2 120.89(10) . . ?
C2_2 C3_2 C4_2 120.78(11) . . ?
C5_2 C4_2 C3_2 119.04(10) . . ?
C4_2 C5_2 C6_2 120.57(11) . . ?
C5_2 C6_2 C1_2 121.23(10) . . ?
N2_3 C1_3 C5_3 107.51(8) . . ?
N2_3 C1_3 B1_1 126.92(8) . . ?
C5_3 C1_3 B1_1 124.85(8) . . ?
C1_3 N2_3 C1_4 126.47(8) . . ?
C1_3 N2_3 C3_3 115.68(8) . . ?
C1_4 N2_3 C3_3 117.22(7) . . ?
C4_3 C3_3 C7_3 112.00(9) . . ?
C4_3 C3_3 C6_3 114.83(9) . . ?
C7_3 C3_3 C6_3 107.45(9) . . ?
C4_3 C3_3 N2_3 99.62(7) . . ?
C7_3 C3_3 N2_3 111.92(8) . . ?
C6_3 C3_3 N2_3 111.00(8) . . ?
C3_3 C4_3 C5_3 106.59(8) . . ?
C8_3 C5_3 C4_3 110.56(8) . . ?
C8_3 C5_3 C9_3 107.48(9) . . ?
C4_3 C5_3 C9_3 110.48(8) . . ?
C8_3 C5_3 C1_3 117.06(8) . . ?
C4_3 C5_3 C1_3 102.25(8) . . ?
C9_3 C5_3 C1_3 108.91(8) . . ?
C6_4 C1_4 C2_4 121.88(9) . . ?
C6_4 C1_4 N2_3 117.74(8) . . ?
C2_4 C1_4 N2_3 120.32(9) . . ?
C3_4 C2_4 C1_4 117.45(9) . . ?
C3_4 C2_4 C7_4 117.86(9) . . ?
C1_4 C2_4 C7_4 124.48(9) . . ?
C4_4 C3_4 C2_4 121.64(10) . . ?
C3_4 C4_4 C5_4 119.78(9) . . ?
C4_4 C5_4 C6_4 121.57(10) . . ?
C5_4 C6_4 C1_4 117.63(9) . . ?
C5_4 C6_4 C10_4 117.58(9) . . ?
C1_4 C6_4 C10_4 124.72(9) . . ?
C2_4 C7_4 C9_4 110.18(8) . . ?
C2_4 C7_4 C8_4 112.36(8) . . ?
C9_4 C7_4 C8_4 109.72(8) . . ?
C6_4 C10_4 C12_4 111.54(8) . . ?
C6_4 C10_4 C11_4 110.21(8) . . ?
C12_4 C10_4 C11_4 110.95(9) . . ?
N2_5 C1_5 C5_5 107.42(8) . . ?
N2_5 C1_5 B8_1 129.77(9) . . ?
C5_5 C1_5 B8_1 122.65(8) . . ?
C1_5 N2_5 C1_6 127.47(8) . . ?
C1_5 N2_5 C3_5 115.01(8) . . ?
C1_6 N2_5 C3_5 117.51(8) . . ?
C6_5 C3_5 C4_5 111.33(9) . . ?
C6_5 C3_5 C7_5 107.27(8) . . ?
C4_5 C3_5 C7_5 115.05(9) . . ?
C6_5 C3_5 N2_5 111.22(8) . . ?
C4_5 C3_5 N2_5 99.83(7) . . ?
C7_5 C3_5 N2_5 112.12(8) . . ?
C3_5 C4_5 C5_5 106.15(8) . . ?
C9_5 C5_5 C4_5 112.21(8) . . ?
C9_5 C5_5 C1_5 117.96(8) . . ?
C4_5 C5_5 C1_5 101.32(8) . . ?
C9_5 C5_5 C8_5 105.72(8) . . ?
C4_5 C5_5 C8_5 109.83(8) . . ?
C1_5 C5_5 C8_5 109.72(8) . . ?
C6_6 C1_6 C2_6 121.80(9) . . ?
C6_6 C1_6 N2_5 119.72(9) . . ?
C2_6 C1_6 N2_5 118.32(9) . . ?
C3_6 C2_6 C1_6 117.59(10) . . ?
C3_6 C2_6 C7_6 118.35(10) . . ?
C1_6 C2_6 C7_6 123.86(9) . . ?
C4_6 C3_6 C2_6 121.53(10) . . ?
C5_6 C4_6 C3_6 119.85(10) . . ?
C4_6 C5_6 C6_6 121.40(10) . . ?
C5_6 C6_6 C1_6 117.68(10) . . ?
C5_6 C6_6 C10_6 118.83(9) . . ?
C1_6 C6_6 C10_6 123.41(9) . . ?
C2_6 C7_6 C9_6 109.86(9) . . ?
C2_6 C7_6 C8_6 113.54(9) . . ?
C9_6 C7_6 C8_6 109.44(9) . . ?
C6_6 C10_6 C11_6 110.83(9) . . ?
C6_6 C10_6 C12_6 112.77(9) . . ?
C11_6 C10_6 C12_6 108.29(8) . . ?
C2_7 C1_7 C6_7 119.98(11) . . ?
C1_7 C2_7 C3_7 120.01(11) . . ?
C4_7 C3_7 C2_7 120.06(11) . . ?
C5_7 C4_7 C3_7 119.61(11) . . ?
C4_7 C5_7 C6_7 120.22(11) . . ?
C1_7 C6_7 C5_7 120.10(11) . . ?
C6_8 C1_8 C2_8 119.52(14) . . ?
C3_8 C2_8 C1_8 120.46(14) . . ?
C4_8 C3_8 C2_8 120.02(15) . . ?
C3_8 C4_8 C5_8 119.79(15) . . ?
C6_8 C5_8 C4_8 120.37(14) . . ?
C1_8 C6_8 C5_8 119.83(14) . . ?
C3_9 C1_9 C2_9 120.11(11) 2_567 . ?
C1_9 C2_9 C3_9 120.24(11) . . ?
C1_9 C3_9 C2_9 119.64(11) 2_567 . ?
C2_10 C1_10 C6_10 119.77(12) . . ?
C1_10 C2_10 C3_10 119.99(13) . . ?
C4_10 C3_10 C2_10 119.93(13) . . ?
C5_10 C4_10 C3_10 120.05(12) . . ?
C4_10 C5_10 C6_10 119.98(13) . . ?
C5_10 C6_10 C1_10 120.25(13) . . ?

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
N15_1 B1_1 C2_1 C3_1 -150.77(10) . . . . ?
C1_3 B1_1 C2_1 C3_1 -29.89(13) . . . . ?
C14_1 B1_1 C2_1 C3_1 109.88(11) . . . . ?
N15_1 B1_1 C2_1 C7_1 30.08(9) . . . . ?
C1_3 B1_1 C2_1 C7_1 150.97(8) . . . . ?
C14_1 B1_1 C2_1 C7_1 -69.27(9) . . . . ?
C7_1 C2_1 C3_1 C4_1 0.43(15) . . . . ?
B1_1 C2_1 C3_1 C4_1 -178.63(9) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.88(15) . . . . ?
C3_1 C4_1 C5_1 C6_1 -1.00(16) . . . . ?
C4_1 C5_1 C6_1 C7_1 -0.21(15) . . . . ?
C5_1 C6_1 C7_1 C2_1 1.49(14) . . . . ?
C5_1 C6_1 C7_1 B8_1 174.08(10) . . . . ?
C3_1 C2_1 C7_1 C6_1 -1.59(14) . . . . ?
B1_1 C2_1 C7_1 C6_1 177.65(8) . . . . ?
C3_1 C2_1 C7_1 B8_1 -176.26(8) . . . . ?
B1_1 C2_1 C7_1 B8_1 2.98(10) . . . . ?
C6_1 C7_1 B8_1 N15_1 152.54(11) . . . . ?
C2_1 C7_1 B8_1 N15_1 -34.27(9) . . . . ?
C6_1 C7_1 B8_1 C9_1 -108.99(12) . . . . ?
C2_1 C7_1 B8_1 C9_1 64.20(9) . . . . ?
C6_1 C7_1 B8_1 C1_5 26.79(18) . . . . ?
C2_1 C7_1 B8_1 C1_5 -160.02(10) . . . . ?
N15_1 B8_1 C9_1 C10_1 -161.27(9) . . . . ?
C1_5 B8_1 C9_1 C10_1 -45.71(13) . . . . ?
C7_1 B8_1 C9_1 C10_1 100.12(11) . . . . ?
N15_1 B8_1 C9_1 C14_1 25.94(9) . . . . ?
C1_5 B8_1 C9_1 C14_1 141.50(8) . . . . ?
C7_1 B8_1 C9_1 C14_1 -72.66(9) . . . . ?
C14_1 C9_1 C10_1 C11_1 -4.98(14) . . . . ?
B8_1 C9_1 C10_1 C11_1 -177.17(9) . . . . ?
C9_1 C10_1 C11_1 C12_1 0.23(15) . . . . ?
C10_1 C11_1 C12_1 C13_1 2.76(15) . . . . ?
C11_1 C12_1 C13_1 C14_1 -0.98(15) . . . . ?
C12_1 C13_1 C14_1 C9_1 -3.64(14) . . . . ?
C12_1 C13_1 C14_1 B1_1 167.36(11) . . . . ?
C10_1 C9_1 C14_1 C13_1 6.53(14) . . . . ?
B8_1 C9_1 C14_1 C13_1 -179.95(8) . . . . ?
C10_1 C9_1 C14_1 B1_1 -167.21(9) . . . . ?
B8_1 C9_1 C14_1 B1_1 6.31(10) . . . . ?
N15_1 B1_1 C14_1 C13_1 151.41(11) . . . . ?
C1_3 B1_1 C14_1 C13_1 13.44(19) . . . . ?
C2_1 B1_1 C14_1 C13_1 -110.27(12) . . . . ?
N15_1 B1_1 C14_1 C9_1 -36.87(9) . . . . ?
C1_3 B1_1 C14_1 C9_1 -174.84(10) . . . . ?
C2_1 B1_1 C14_1 C9_1 61.45(9) . . . . ?
C1_3 B1_1 N15_1 N16_1 8.52(14) . . . . ?
C14_1 B1_1 N15_1 N16_1 -136.99(9) . . . . ?
C2_1 B1_1 N15_1 N16_1 119.31(9) . . . . ?
C1_3 B1_1 N15_1 B8_1 -161.59(8) . . . . ?
C14_1 B1_1 N15_1 B8_1 52.90(8) . . . . ?
C2_1 B1_1 N15_1 B8_1 -50.80(8) . . . . ?
C9_1 B8_1 N15_1 N16_1 142.24(10) . . . . ?
C1_5 B8_1 N15_1 N16_1 24.43(13) . . . . ?
C7_1 B8_1 N15_1 N16_1 -115.72(10) . . . . ?
C9_1 B8_1 N15_1 B1_1 -48.53(8) . . . . ?
C1_5 B8_1 N15_1 B1_1 -166.34(7) . . . . ?
C7_1 B8_1 N15_1 B1_1 53.51(8) . . . . ?
B1_1 N15_1 N16_1 N17_1 -166.39(8) . . . . ?
B8_1 N15_1 N16_1 N17_1 0.34(14) . . . . ?
N15_1 N16_1 N17_1 C1_2 -167.84(8) . . . . ?
N16_1 N17_1 C1_2 C6_2 -160.78(9) . . . . ?
N16_1 N17_1 C1_2 C2_2 24.13(14) . . . . ?
C6_2 C1_2 C2_2 C3_2 1.77(16) . . . . ?
N17_1 C1_2 C2_2 C3_2 176.89(10) . . . . ?
C1_2 C2_2 C3_2 C4_2 -1.56(18) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.43(19) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.43(19) . . . . ?
C4_2 C5_2 C6_2 C1_2 -0.18(18) . . . . ?
C2_2 C1_2 C6_2 C5_2 -0.91(16) . . . . ?
N17_1 C1_2 C6_2 C5_2 -176.34(10) . . . . ?
N15_1 B1_1 C1_3 N2_3 -151.67(9) . . . . ?
C14_1 B1_1 C1_3 N2_3 -20.16(16) . . . . ?
C2_1 B1_1 C1_3 N2_3 102.60(10) . . . . ?
N15_1 B1_1 C1_3 C5_3 39.27(13) . . . . ?
C14_1 B1_1 C1_3 C5_3 170.78(9) . . . . ?
C2_1 B1_1 C1_3 C5_3 -66.46(11) . . . . ?
C5_3 C1_3 N2_3 C1_4 -166.13(9) . . . . ?
B1_1 C1_3 N2_3 C1_4 23.27(15) . . . . ?
C5_3 C1_3 N2_3 C3_3 4.49(11) . . . . ?
B1_1 C1_3 N2_3 C3_3 -166.10(9) . . . . ?
C1_3 N2_3 C3_3 C4_3 13.53(11) . . . . ?
C1_4 N2_3 C3_3 C4_3 -174.94(8) . . . . ?
C1_3 N2_3 C3_3 C7_3 132.07(9) . . . . ?
C1_4 N2_3 C3_3 C7_3 -56.40(11) . . . . ?
C1_3 N2_3 C3_3 C6_3 -107.88(10) . . . . ?
C1_4 N2_3 C3_3 C6_3 63.64(11) . . . . ?
C7_3 C3_3 C4_3 C5_3 -144.11(9) . . . . ?
C6_3 C3_3 C4_3 C5_3 92.98(10) . . . . ?
N2_3 C3_3 C4_3 C5_3 -25.63(10) . . . . ?
C3_3 C4_3 C5_3 C8_3 154.28(9) . . . . ?
C3_3 C4_3 C5_3 C9_3 -86.87(10) . . . . ?
C3_3 C4_3 C5_3 C1_3 28.93(10) . . . . ?
N2_3 C1_3 C5_3 C8_3 -141.44(9) . . . . ?
B1_1 C1_3 C5_3 C8_3 29.40(14) . . . . ?
N2_3 C1_3 C5_3 C4_3 -20.48(10) . . . . ?
B1_1 C1_3 C5_3 C4_3 150.36(9) . . . . ?
N2_3 C1_3 C5_3 C9_3 96.45(9) . . . . ?
B1_1 C1_3 C5_3 C9_3 -92.71(11) . . . . ?
C1_3 N2_3 C1_4 C6_4 76.85(12) . . . . ?
C3_3 N2_3 C1_4 C6_4 -93.65(10) . . . . ?
C1_3 N2_3 C1_4 C2_4 -105.90(11) . . . . ?
C3_3 N2_3 C1_4 C2_4 83.61(11) . . . . ?
C6_4 C1_4 C2_4 C3_4 2.58(14) . . . . ?
N2_3 C1_4 C2_4 C3_4 -174.56(8) . . . . ?
C6_4 C1_4 C2_4 C7_4 -171.95(9) . . . . ?
N2_3 C1_4 C2_4 C7_4 10.91(14) . . . . ?
C1_4 C2_4 C3_4 C4_4 -1.44(15) . . . . ?
C7_4 C2_4 C3_4 C4_4 173.47(9) . . . . ?
C2_4 C3_4 C4_4 C5_4 -0.69(16) . . . . ?
C3_4 C4_4 C5_4 C6_4 1.79(16) . . . . ?
C4_4 C5_4 C6_4 C1_4 -0.67(15) . . . . ?
C4_4 C5_4 C6_4 C10_4 -177.86(9) . . . . ?
C2_4 C1_4 C6_4 C5_4 -1.56(14) . . . . ?
N2_3 C1_4 C6_4 C5_4 175.65(8) . . . . ?
C2_4 C1_4 C6_4 C10_4 175.41(9) . . . . ?
N2_3 C1_4 C6_4 C10_4 -7.38(14) . . . . ?
C3_4 C2_4 C7_4 C9_4 -69.91(11) . . . . ?
C1_4 C2_4 C7_4 C9_4 104.60(11) . . . . ?
C3_4 C2_4 C7_4 C8_4 52.76(12) . . . . ?
C1_4 C2_4 C7_4 C8_4 -132.73(10) . . . . ?
C5_4 C6_4 C10_4 C12_4 -51.30(12) . . . . ?
C1_4 C6_4 C10_4 C12_4 131.73(10) . . . . ?
C5_4 C6_4 C10_4 C11_4 72.40(11) . . . . ?
C1_4 C6_4 C10_4 C11_4 -104.57(11) . . . . ?
N15_1 B8_1 C1_5 N2_5 -122.26(10) . . . . ?
C9_1 B8_1 C1_5 N2_5 130.46(10) . . . . ?
C7_1 B8_1 C1_5 N2_5 -1.43(17) . . . . ?
N15_1 B8_1 C1_5 C5_5 62.90(11) . . . . ?
C9_1 B8_1 C1_5 C5_5 -44.38(12) . . . . ?
C7_1 B8_1 C1_5 C5_5 -176.27(9) . . . . ?
C5_5 C1_5 N2_5 C1_6 167.61(9) . . . . ?
B8_1 C1_5 N2_5 C1_6 -7.84(16) . . . . ?
C5_5 C1_5 N2_5 C3_5 -10.96(11) . . . . ?
B8_1 C1_5 N2_5 C3_5 173.58(9) . . . . ?
C1_5 N2_5 C3_5 C6_5 -126.92(9) . . . . ?
C1_6 N2_5 C3_5 C6_5 54.35(11) . . . . ?
C1_5 N2_5 C3_5 C4_5 -9.32(10) . . . . ?
C1_6 N2_5 C3_5 C4_5 171.95(8) . . . . ?
C1_5 N2_5 C3_5 C7_5 112.97(10) . . . . ?
C1_6 N2_5 C3_5 C7_5 -65.75(11) . . . . ?
C6_5 C3_5 C4_5 C5_5 143.25(8) . . . . ?
C7_5 C3_5 C4_5 C5_5 -94.46(10) . . . . ?
N2_5 C3_5 C4_5 C5_5 25.73(9) . . . . ?
C3_5 C4_5 C5_5 C9_5 -158.85(8) . . . . ?
C3_5 C4_5 C5_5 C1_5 -32.10(10) . . . . ?
C3_5 C4_5 C5_5 C8_5 83.87(10) . . . . ?
N2_5 C1_5 C5_5 C9_5 149.32(9) . . . . ?
B8_1 C1_5 C5_5 C9_5 -34.83(13) . . . . ?
N2_5 C1_5 C5_5 C4_5 26.45(10) . . . . ?
B8_1 C1_5 C5_5 C4_5 -157.70(8) . . . . ?
N2_5 C1_5 C5_5 C8_5 -89.60(9) . . . . ?
B8_1 C1_5 C5_5 C8_5 86.24(10) . . . . ?
C1_5 N2_5 C1_6 C6_6 93.28(12) . . . . ?
C3_5 N2_5 C1_6 C6_6 -88.18(11) . . . . ?
C1_5 N2_5 C1_6 C2_6 -91.18(12) . . . . ?
C3_5 N2_5 C1_6 C2_6 87.37(11) . . . . ?
C6_6 C1_6 C2_6 C3_6 4.56(15) . . . . ?
N2_5 C1_6 C2_6 C3_6 -170.89(9) . . . . ?
C6_6 C1_6 C2_6 C7_6 -170.28(9) . . . . ?
N2_5 C1_6 C2_6 C7_6 14.28(14) . . . . ?
C1_6 C2_6 C3_6 C4_6 -2.14(16) . . . . ?
C7_6 C2_6 C3_6 C4_6 172.98(10) . . . . ?
C2_6 C3_6 C4_6 C5_6 -1.33(18) . . . . ?
C3_6 C4_6 C5_6 C6_6 2.56(18) . . . . ?
C4_6 C5_6 C6_6 C1_6 -0.22(16) . . . . ?
C4_6 C5_6 C6_6 C10_6 -176.90(10) . . . . ?
C2_6 C1_6 C6_6 C5_6 -3.41(15) . . . . ?
N2_5 C1_6 C6_6 C5_6 171.98(9) . . . . ?
C2_6 C1_6 C6_6 C10_6 173.11(9) . . . . ?
N2_5 C1_6 C6_6 C10_6 -11.51(14) . . . . ?
C3_6 C2_6 C7_6 C9_6 -68.61(12) . . . . ?
C1_6 C2_6 C7_6 C9_6 106.18(11) . . . . ?
C3_6 C2_6 C7_6 C8_6 54.29(14) . . . . ?
C1_6 C2_6 C7_6 C8_6 -130.91(11) . . . . ?
C5_6 C6_6 C10_6 C11_6 65.75(12) . . . . ?
C1_6 C6_6 C10_6 C11_6 -110.73(11) . . . . ?
C5_6 C6_6 C10_6 C12_6 -55.84(13) . . . . ?
C1_6 C6_6 C10_6 C12_6 127.68(10) . . . . ?
C6_7 C1_7 C2_7 C3_7 -0.87(17) . . . . ?
C1_7 C2_7 C3_7 C4_7 0.39(18) . . . . ?
C2_7 C3_7 C4_7 C5_7 0.57(19) . . . . ?
C3_7 C4_7 C5_7 C6_7 -1.04(18) . . . . ?
C2_7 C1_7 C6_7 C5_7 0.40(17) . . . . ?
C4_7 C5_7 C6_7 C1_7 0.57(18) . . . . ?
C6_8 C1_8 C2_8 C3_8 0.7(2) . . . . ?
C1_8 C2_8 C3_8 C4_8 -0.6(2) . . . . ?
C2_8 C3_8 C4_8 C5_8 0.0(2) . . . . ?
C3_8 C4_8 C5_8 C6_8 0.7(2) . . . . ?
C2_8 C1_8 C6_8 C5_8 0.0(2) . . . . ?
C4_8 C5_8 C6_8 C1_8 -0.6(2) . . . . ?
C3_9 C1_9 C2_9 C3_9 0.1(2) 2_567 . . . ?
C1_9 C2_9 C3_9 C1_9 -0.1(2) . . . 2_567 ?
C6_10 C1_10 C2_10 C3_10 0.2(2) . . . . ?
C1_10 C2_10 C3_10 C4_10 1.16(19) . . . . ?
C2_10 C3_10 C4_10 C5_10 -1.61(18) . . . . ?
C3_10 C4_10 C5_10 C6_10 0.70(17) . . . . ?
C4_10 C5_10 C6_10 C1_10 0.68(18) . . . . ?
C2_10 C1_10 C6_10 C5_10 -1.14(19) . . . . ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
