#------------------------------------------------------------------------------
#$Date: 2023-07-05 13:28:53 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284927 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/24/7062486.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7062486
loop_
_publ_author_name
'Dutta, Kartik'
'Agrawal, Richa'
'Wadawale, A. P.'
'Gamre, Sunita'
'Mula, Soumyaditya'
_publ_section_title
;
 Synthesis of dual state emissive β-carboline boron complexes
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11371
_journal_page_last               11375
_journal_paper_doi               10.1039/D3NJ01607B
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C30 H22 B N3 O2'
_chemical_formula_weight         467.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-03-29 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.9550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.0809(2)
_cell_length_b                   9.84330(10)
_cell_length_c                   31.2561(3)
_cell_measurement_reflns_used    44061
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      75.7220
_cell_measurement_theta_min      2.9170
_cell_volume                     4779.92(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_molecular_graphics    'ORTEP-3 for windows'
_computing_publication_material  'WinGX 2021.3'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  14.00   0.50    0.50    --   48.17 -43.00  22.00   52
  2  ω    -25.00  25.00   0.50    0.50    --   48.17 -19.00  30.00  100
  3  ω     36.00 119.00   0.50    0.50    --   48.17  57.00 -30.00  166
  4  ω     97.00 177.00   0.50    2.06    --  107.75  61.00-150.00  160
  5  ω    140.00 166.00   0.50    2.06    --  107.75  77.00 -90.00   52
  6  ω    124.00 149.00   0.50    2.06    --  107.75  77.00-150.00   50
  7  ω     94.00 125.00   0.50    2.06    --  107.75  61.00-120.00   62
  8  ω     95.00 122.00   0.50    2.06    --  107.75  77.00-150.00   54
  9  ω     93.00 178.00   0.50    2.06    --  107.75  61.00 -90.00  170
 10  ω    133.00 159.00   0.50    2.06    --  107.75  45.00   0.00   52
 11  ω    153.00 178.00   0.50    2.06    --  107.75  45.00  30.00   50
 12  ω    151.00 178.00   0.50    2.06    --  107.75  61.00  90.00   54
 13  ω    139.00 171.00   0.50    2.06    --  107.75  77.00 150.00   64
 14  ω    129.00 168.00   0.50    2.06    --  107.75  61.00  60.00   78
 15  ω    107.00 177.00   0.50    2.06    --  107.75  45.00  90.00  140
 16  ω     97.00 137.00   0.50    2.06    --  107.75  43.00 173.00   80
 17  ω     96.00 122.00   0.50    2.06    --  107.75  61.00  90.00   52
 18  ω     92.00 117.00   0.50    2.06    --  107.75  61.00  60.00   50
 19  ω     87.00 156.00   0.50    2.06    --  107.75  77.00 120.00  138
 20  ω     95.00 147.00   0.50    2.06    --  107.75 125.00 150.00  104
 21  ω     96.00 134.00   0.50    2.06    --  107.75  45.00  30.00   76
 22  ω     85.00 159.00   0.50    2.06    --  107.75  77.00 -60.00  148
 23  ω     89.00 170.00   0.50    2.06    --  107.75  68.00 -39.21  162
 24  ω     93.00 162.00   0.50    2.06    --  107.75  67.00-119.31  138
 25  ω     92.00 148.00   0.50    2.06    --  107.75  74.00-111.39  112
 26  ω     96.00 162.00   0.50    2.06    --  107.75  45.00 -60.00  132
 27  ω     96.00 159.00   0.50    2.06    --  107.75 125.00   0.00  126
 28  ω     87.00 112.00   0.50    2.06    --  107.75  73.00 -70.25   50
 29  ω     84.00 147.00   0.50    2.06    --  107.75  80.00-120.72  126
 30  ω     86.00 112.00   0.50    2.06    --  107.75  77.00 -90.00   52
 31  ω     87.00 147.00   0.50    2.06    --  107.75  77.00 -30.00  120
 32  ω     89.00 132.00   0.50    2.06    --  107.75  77.00 150.00   86
 33  ω     37.00  63.00   0.50    0.50    --   48.17  43.00 173.00   52
 34  ω     36.00  68.00   0.50    2.06    --  107.75 -61.00 150.00   64
 35  ω     57.00  94.00   0.50    2.06    --  107.75 -94.00 150.00   74
 36  ω     77.00 111.00   0.50    2.06    --  107.75-125.00  90.00   68
 37  ω     80.00 106.00   0.50    2.06    --  107.75 -77.00  90.00   52
 38  ω     55.00  81.00   0.50    2.06    --  107.75-125.00 120.00   52
 39  ω     37.00  62.00   0.50    2.06    --  107.75-125.00 150.00   50
 40  ω     36.00  67.00   0.50    2.06    --  107.75-125.00  90.00   62
 41  ω     36.00  74.00   0.50    2.06    --  107.75 -77.00  90.00   76
 42  ω     44.00  71.00   0.50    2.06    --  107.75 -61.00  30.00   54
 43  ω     39.00  79.00   0.50    2.06    --  107.75 -77.00   0.00   80
 44  ω     87.00 112.00   0.50    2.06    --  107.75-125.00 -30.00   50
 45  ω     37.00  75.00   0.50    2.06    --  107.75-125.00 -30.00   76
 46  ω     40.00  95.00   0.50    2.06    --  107.75 -77.00 -90.00  110
 47  ω     41.00  70.00   0.50    2.06    --  107.75 -61.00 -90.00   58
 48  ω     37.00  86.00   0.50    2.06    --  107.75 -94.00-120.00   98
 49  ω     56.00  85.00   0.50    2.06    --  107.75 -94.00-180.00   58
 50  ω     44.00  71.00   0.50    2.06    --  107.75 -61.00-180.00   54
 51  ω     37.00  62.00   0.50    2.06    --  107.75 -77.00-120.00   50
 52  ω     36.00  78.00   0.50    2.06    --  107.75 -94.00-150.00   84
 53  ω     36.00  62.00   0.50    2.06    --  107.75 -61.00-120.00   52
 54  ω     42.00  70.00   0.50    2.06    --  107.75 -61.00 -60.00   56
 55  ω     35.00  60.00   0.50    2.06    --  107.75 -61.00 -30.00   50
 56  ω     40.00  70.00   0.50    2.06    --  107.75 -61.00  90.00   60
 57  ω     35.00 120.00   0.50    0.50    --   48.17  57.00 -90.00  170
 58  ω    -19.00  26.00   0.50    0.50    --   48.17 -19.00 -90.00   90
 59  ω    -48.00  19.00   0.50    0.50    --  -48.17  43.00 173.00  134
 60  ω   -100.00 -56.00   0.50    0.50    --  -48.17 -57.00 -90.00   88
 61  ω    -91.00 -66.00   0.50    2.06    --  -86.25 -72.00-111.44   50
 62  ω    -93.00 -65.00   0.50    2.06    --  -86.25 -77.00-120.00   56
 63  ω    -88.00 -63.00   0.50    2.06    --  -86.25 -77.00 -84.74   50
 64  ω    -90.00 -65.00   0.50    2.06    --  -86.25 -77.00 -90.00   50
 65  ω    -88.00 -63.00   0.50    2.06    --  -86.25 -77.00 -60.00   50
 66  ω    -92.00 -67.00   0.50    2.06    --  -86.25 -73.00 -74.44   50
 67  ω    -88.00 -63.00   0.50    2.06    --  -86.25 -77.00 -30.00   50
 68  ω    -99.00 -74.00   0.50    2.06    --  -86.25 -51.00 -85.08   50
 69  ω   -119.00 -67.00   0.50    0.50    --  -48.17 -43.00  22.00  104
 70  ω   -130.00 -80.00   0.50    2.06    --  -86.25 -43.00  22.00  100
 71  ω   -110.00 -84.00   0.50    0.50    --  -48.17-125.00 150.00   52
 72  ω   -120.00 -74.00   0.50    0.50    --  -48.17-125.00 120.00   92
 73  ω   -120.00 -92.00   0.50    0.50    --  -48.17-125.00  30.00   56
 74  ω   -115.00 -74.00   0.50    0.50    --  -48.17-125.00 -90.00   82
 75  ω   -148.00-123.00   0.50    2.06    --  -86.25 -77.00 -60.00   50
 76  ω   -152.00-127.00   0.50    2.06    --  -86.25 -77.00 -30.00   50
 77  ω    -48.00 -17.00   0.50    2.06    --  -86.25  45.00 -30.00   62
 78  ω    -44.00 -19.00   0.50    2.06    --  -86.25  43.00 173.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0976269000
_diffrn_orient_matrix_UB_12      -0.0047002000
_diffrn_orient_matrix_UB_13      -0.0353492000
_diffrn_orient_matrix_UB_21      0.0221390000
_diffrn_orient_matrix_UB_22      0.0455725000
_diffrn_orient_matrix_UB_23      -0.0626544000
_diffrn_orient_matrix_UB_31      0.0216974000
_diffrn_orient_matrix_UB_32      -0.0674847000
_diffrn_orient_matrix_UB_33      -0.0399879000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            60396
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.180
_diffrn_reflns_theta_min         2.927
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1557P)²+2.8001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2004
_refine_ls_wR_factor_ref         0.2299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4323
_reflns_number_total             5027
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj01607b2.cif
_cod_data_source_block           kd-sm-04d-4
_cod_depositor_comments          'Adding full bibliography for 7062486.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7062486
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.994
_oxdiff_exptl_absorpt_empirical_full_min 0.517
_oxdiff_exptl_absorpt_empirical_full_max 4.496
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
01235f2a352a326b0d01f9d4d4b59d5d8b000314f63
;
_diffrn_oxdiff_digest_hkl
;
012a951c7440592155a81bcd2552f453f23c60
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.40589(12) 0.62173(18) 0.38493(6) 0.0387(4) Uani 1 1 d . . . . .
C2 C 0.47611(12) 0.6264(2) 0.42215(6) 0.0434(4) Uani 1 1 d . . . . .
H2 H 0.513439 0.552575 0.428184 0.052 Uiso 1 1 calc R U . . .
C3 C 0.49199(14) 0.7381(2) 0.45054(7) 0.0515(5) Uani 1 1 d . . . . .
H3 H 0.539553 0.737654 0.474920 0.062 Uiso 1 1 calc R U . . .
C4 C 0.43852(16) 0.8480(2) 0.44294(8) 0.0567(6) Uani 1 1 d . . . . .
H4 H 0.449158 0.922175 0.462020 0.068 Uiso 1 1 calc R U . . .
C5 C 0.36842(17) 0.8476(3) 0.40653(10) 0.0663(7) Uani 1 1 d . . . . .
H5 H 0.331610 0.922029 0.400844 0.080 Uiso 1 1 calc R U . . .
C6 C 0.35280(15) 0.7365(2) 0.37848(8) 0.0571(6) Uani 1 1 d . . . . .
H6 H 0.304918 0.738180 0.354277 0.068 Uiso 1 1 calc R U . . .
C7 C 0.37346(12) 0.52352(19) 0.30000(6) 0.0415(4) Uani 1 1 d . . . . .
C8 C 0.39727(15) 0.6460(2) 0.28461(7) 0.0546(5) Uani 1 1 d . . . . .
H8 H 0.424364 0.711202 0.305005 0.066 Uiso 1 1 calc R U . . .
C9 C 0.38188(19) 0.6742(3) 0.23968(9) 0.0679(7) Uani 1 1 d . . . . .
H9 H 0.398025 0.757698 0.230426 0.082 Uiso 1 1 calc R U . . .
C10 C 0.3429(2) 0.5791(3) 0.20903(8) 0.0753(8) Uani 1 1 d . . . . .
H10 H 0.331965 0.598168 0.178940 0.090 Uiso 1 1 calc R U . . .
C11 C 0.3202(2) 0.4552(3) 0.22301(8) 0.0813(9) Uani 1 1 d . . . . .
H11 H 0.294848 0.389612 0.202311 0.098 Uiso 1 1 calc R U . . .
C12 C 0.3348(2) 0.4278(2) 0.26781(7) 0.0633(6) Uani 1 1 d . . . . .
H12 H 0.318622 0.343965 0.276734 0.076 Uiso 1 1 calc R U . . .
C13 C 0.20941(11) 0.46807(18) 0.34033(6) 0.0392(4) Uani 1 1 d . . . . .
C14 C 0.17372(13) 0.5627(2) 0.30717(7) 0.0487(5) Uani 1 1 d . . . . .
H14 H 0.207819 0.609865 0.292281 0.058 Uiso 1 1 calc R U . . .
C15 C 0.08614(15) 0.5829(3) 0.29754(8) 0.0596(6) Uani 1 1 d . . . . .
H15 H 0.061203 0.645854 0.275839 0.072 Uiso 1 1 calc R U . . .
C16 C 0.03328(15) 0.5126(3) 0.31904(8) 0.0614(6) Uani 1 1 d . . . . .
H16 H -0.025693 0.528780 0.311245 0.074 Uiso 1 1 calc R U . . .
C17 C 0.06782(13) 0.4189(2) 0.35188(7) 0.0513(5) Uani 1 1 d . . . . .
H17 H 0.032889 0.371898 0.366344 0.062 Uiso 1 1 calc R U . . .
C18 C 0.15633(12) 0.39702(19) 0.36261(6) 0.0413(4) Uani 1 1 d . . . . .
C19 C 0.21320(11) 0.31000(18) 0.39421(6) 0.0375(4) Uani 1 1 d . . . . .
C20 C 0.29590(11) 0.33400(16) 0.38836(5) 0.0350(4) Uani 1 1 d . . . . .
C21 C 0.36783(11) 0.26500(17) 0.41333(6) 0.0359(4) Uani 1 1 d . . . . .
C22 C 0.45079(11) 0.28440(17) 0.40274(6) 0.0368(4) Uani 1 1 d . . . . .
C23 C 0.52324(13) 0.2088(2) 0.42305(7) 0.0466(4) Uani 1 1 d . . . . .
H23 H 0.520385 0.145646 0.444745 0.056 Uiso 1 1 calc R U . . .
C24 C 0.59876(14) 0.2270(2) 0.41128(8) 0.0542(5) Uani 1 1 d . . . . .
H24 H 0.647430 0.177011 0.424991 0.065 Uiso 1 1 calc R U . . .
C25 C 0.60175(14) 0.3211(2) 0.37855(8) 0.0548(5) Uani 1 1 d . . . . .
H25 H 0.652337 0.335104 0.369987 0.066 Uiso 1 1 calc R U . . .
C26 C 0.52878(13) 0.3928(2) 0.35916(7) 0.0467(5) Uani 1 1 d . . . . .
H26 H 0.530821 0.454913 0.337025 0.056 Uiso 1 1 calc R U . . .
C27 C 0.20640(12) 0.21612(19) 0.42628(6) 0.0409(4) Uani 1 1 d . . . . .
H27 H 0.153391 0.195172 0.431395 0.049 Uiso 1 1 calc R U . . .
C28 C 0.28207(12) 0.15424(18) 0.45059(6) 0.0390(4) Uani 1 1 d . . . . .
C29 C 0.27814(13) 0.05288(19) 0.48594(6) 0.0424(4) Uani 1 1 d . . . . .
B1 B 0.38023(13) 0.49332(19) 0.35159(6) 0.0356(4) Uani 1 1 d . . . . .
N1 N 0.45427(10) 0.37751(14) 0.37067(5) 0.0374(3) Uani 1 1 d . . . . .
N2 N 0.29498(9) 0.42804(15) 0.35638(5) 0.0374(4) Uani 1 1 d . . . . .
N3 N 0.36090(10) 0.17668(15) 0.44473(5) 0.0382(4) Uani 1 1 d . . . . .
O1 O 0.19654(10) 0.02500(18) 0.48533(6) 0.0618(5) Uani 1 1 d . . . . .
O2 O 0.33925(11) 0.00291(17) 0.51140(6) 0.0609(5) Uani 1 1 d . . . . .
C30 C 0.18350(19) -0.0705(3) 0.51768(9) 0.0677(7) Uani 1 1 d . . . . .
H30A H 0.200466 -0.159450 0.510596 0.102 Uiso 1 1 calc R U . . .
H30B H 0.123772 -0.071516 0.517602 0.102 Uiso 1 1 calc R U . . .
H30C H 0.217551 -0.044337 0.546469 0.102 Uiso 1 1 calc R U . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 115.20(17) . . ?
C2 C1 B1 125.25(16) . . ?
C6 C1 B1 119.47(17) . . ?
C3 C2 C1 122.09(19) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.01(19) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 122.9(2) . . ?
C5 C6 H6 118.6 . . ?
C1 C6 H6 118.6 . . ?
C8 C7 C12 116.48(19) . . ?
C8 C7 B1 123.52(17) . . ?
C12 C7 B1 119.76(17) . . ?
C7 C8 C9 122.1(2) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 119.6(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 121.6(2) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
N2 C13 C14 129.17(18) . . ?
N2 C13 C18 110.32(16) . . ?
C14 C13 C18 120.50(18) . . ?
C15 C14 C13 117.3(2) . . ?
C15 C14 H14 121.4 . . ?
C13 C14 H14 121.4 . . ?
C14 C15 C16 122.6(2) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 118.1(2) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
C17 C18 C13 120.88(18) . . ?
C17 C18 C19 133.24(18) . . ?
C13 C18 C19 105.88(16) . . ?
C27 C19 C20 117.29(16) . . ?
C27 C19 C18 137.36(17) . . ?
C20 C19 C18 105.35(15) . . ?
N2 C20 C21 126.41(16) . . ?
N2 C20 C19 112.22(16) . . ?
C21 C20 C19 121.37(16) . . ?
N3 C21 C20 120.91(16) . . ?
N3 C21 C22 120.19(16) . . ?
C20 C21 C22 118.79(15) . . ?
N1 C22 C23 120.29(16) . . ?
N1 C22 C21 117.59(15) . . ?
C23 C22 C21 122.08(16) . . ?
C24 C23 C22 120.33(18) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.10(19) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 118.75(19) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
N1 C26 C25 122.98(18) . . ?
N1 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C19 C27 C28 117.58(17) . . ?
C19 C27 H27 121.2 . . ?
C28 C27 H27 121.2 . . ?
N3 C28 C27 125.00(16) . . ?
N3 C28 C29 115.42(16) . . ?
C27 C28 C29 119.57(17) . . ?
O2 C29 O1 123.98(18) . . ?
O2 C29 C28 125.30(18) . . ?
O1 C29 C28 110.71(17) . . ?
N2 B1 C7 109.75(15) . . ?
N2 B1 C1 110.14(14) . . ?
C7 B1 C1 116.00(14) . . ?
N2 B1 N1 104.60(13) . . ?
C7 B1 N1 110.21(14) . . ?
C1 B1 N1 105.47(14) . . ?
C26 N1 C22 118.55(16) . . ?
C26 N1 B1 115.88(15) . . ?
C22 N1 B1 124.51(14) . . ?
C20 N2 C13 106.22(15) . . ?
C20 N2 B1 120.61(14) . . ?
C13 N2 B1 131.37(15) . . ?
C21 N3 C28 117.82(16) . . ?
C29 O1 C30 116.50(19) . . ?
O1 C30 H30A 109.5 . . ?
O1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.397(3) . ?
C1 C6 1.399(3) . ?
C1 B1 1.622(3) . ?
C2 C3 1.395(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.364(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.388(3) . ?
C7 C12 1.401(3) . ?
C7 B1 1.615(3) . ?
C8 C9 1.390(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.370(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.377(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 N2 1.394(2) . ?
C13 C14 1.401(3) . ?
C13 C18 1.418(3) . ?
C14 C15 1.377(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.396(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.392(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.442(3) . ?
C19 C27 1.388(3) . ?
C19 C20 1.408(2) . ?
C20 N2 1.360(2) . ?
C20 C21 1.394(2) . ?
C21 N3 1.337(2) . ?
C21 C22 1.468(2) . ?
C22 N1 1.370(2) . ?
C22 C23 1.390(3) . ?
C23 C24 1.368(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.390(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.369(3) . ?
C25 H25 0.9300 . ?
C26 N1 1.346(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.397(3) . ?
C27 H27 0.9300 . ?
C28 N3 1.345(2) . ?
C28 C29 1.502(3) . ?
C29 O2 1.199(2) . ?
C29 O1 1.336(2) . ?
B1 N2 1.556(2) . ?
B1 N1 1.645(2) . ?
O1 C30 1.435(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
