# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_kd-sm-04d-4
_database_code_depnum_ccdc_archive 'CCDC 2245158'
loop_
_audit_author_name
_audit_author_address
'Amey Wadawale'
;Bhabha Atomic Research Centre
India
;
_audit_update_record             
;
2023-03-29 deposited with the CCDC.	2023-05-17 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         ?
_chemical_formula_sum            'C30 H22 B N3 O2'
_chemical_formula_weight         467.31

# start Validation Reply Form
_vrf_PLAT097_shelx               
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.25 eA-3  
RESPONSE: the Residual Density is located at a distance of 1.783A from
C16 and 0.878A from H16 riding on C16. This could not be assigned to
any sensible moiety or atom. It may be due to undetected twinning
or crystal defects.

;
# end Validation Reply Form

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.0809(2)
_cell_length_b                   9.84330(10)
_cell_length_c                   31.2561(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.9550(10)
_cell_angle_gamma                90
_cell_volume                     4779.92(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    44061
_cell_measurement_theta_min      2.9170
_cell_measurement_theta_max      75.7220

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             1952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.649
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_T_min  0.32423
_exptl_absorpt_correction_T_max  1.00000
_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.
;
_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_ambient_temperature      298(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            60396
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.927
_diffrn_reflns_theta_max         77.180
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_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_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_method       'ω scans'
_diffrn_oxdiff_digest_frames     
;
01235f2a352a326b0d01f9d4d4b59d5d8b000314f63
;
_diffrn_oxdiff_digest_hkl        
;
012a951c7440592155a81bcd2552f453f23c60
;
_reflns_number_total             5027
_reflns_number_gt                4323
_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 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP-3 for windows'
_computing_publication_material  'WinGX 2021.3'
_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)+(0.1557P)²+2.8001P] 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         5027
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.2299
_refine_ls_wR_factor_gt          0.2004
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
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 . . .


_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
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 . ?

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 . . ?

_refine_diff_density_max         1.248
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.083

