# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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#######################################################################

data_kv_vmd_pz_thios_pic_0m
_database_code_depnum_ccdc_archive 'CCDC 2063185'
loop_
_audit_author_name
_audit_author_address
'Krishnan Venkatasubbaiah'
;NISER
India
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_audit_creation_date             2021-02-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H35 B N2 S'
_chemical_formula_sum            'C37 H35 B N2 S'
_chemical_formula_weight         550.54
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.5234(3)
_cell_length_b                   11.1663(3)
_cell_length_c                   20.6115(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.494(2)
_cell_angle_gamma                90
_cell_volume                     3106.68(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5137
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.61
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0790 before and 0.0447 after correction.
The Ratio of minimum to maximum transmission is 0.9356.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26106
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.934
_diffrn_reflns_theta_min         1.980
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5036
_reflns_number_total             7413
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         7413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0625P)²+0.5879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1380
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C31(H31), C5(H5), C6(H6), C7(H7), C2(H2), C17(H17), C18(H18), C24(H24),
 C22(H22), C33(H33), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C9(H9),
 C8(H8)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C37(H37A,H37B,
 H37C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Direct Methods (ShelXS). RE = 0.3, Nqual =  -1, Ralpha = 0.155
;
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
C32 C -0.00085(13) 0.73371(18) 0.89869(11) 0.0566(5) Uani 1 1 d . . . . .
C31 C 0.03544(13) 0.77470(18) 0.84192(10) 0.0552(5) Uani 1 1 d . . . . .
H31 H 0.0126 0.7399 0.8028 0.066 Uiso 1 1 calc R . . . .
C30 C 0.10470(13) 0.86601(17) 0.84074(8) 0.0487(4) Uani 1 1 d . . . . .
C29 C 0.13971(12) 0.92259(15) 0.89894(8) 0.0425(4) Uani 1 1 d . . . . .
B1 B 0.22521(14) 1.01899(18) 0.89939(9) 0.0417(4) Uani 1 1 d . . . . .
C19 C 0.32559(12) 0.98028(15) 0.87498(8) 0.0427(4) Uani 1 1 d . . . . .
S1 S 0.35946(3) 0.83056(4) 0.87212(2) 0.04852(14) Uani 1 1 d . . . . .
C16 C 0.47222(12) 0.86514(15) 0.84337(8) 0.0397(4) Uani 1 1 d . . . . .
N1 N 0.53906(10) 0.77098(12) 0.83425(6) 0.0417(3) Uani 1 1 d . . . . .
N2 N 0.51490(11) 0.66190(12) 0.85867(7) 0.0452(3) Uani 1 1 d . . . . .
C3 C 0.59022(13) 0.59049(15) 0.84670(8) 0.0425(4) Uani 1 1 d . . . . .
C4 C 0.59283(13) 0.46629(15) 0.86941(8) 0.0462(4) Uani 1 1 d . . . . .
C5 C 0.64933(19) 0.3815(2) 0.84065(13) 0.0788(7) Uani 1 1 d . . . . .
H5 H 0.6832 0.4015 0.8042 0.095 Uiso 1 1 calc R . . . .
C6 C 0.6563(2) 0.2664(2) 0.86542(16) 0.0963(9) Uani 1 1 d . . . . .
H6 H 0.6963 0.2105 0.8463 0.116 Uiso 1 1 calc R . . . .
C7 C 0.6056(2) 0.2345(2) 0.91719(15) 0.0829(7) Uani 1 1 d . . . . .
H7 H 0.6106 0.1570 0.9336 0.100 Uiso 1 1 calc R . . . .
C2 C 0.66268(13) 0.65377(16) 0.81481(8) 0.0463(4) Uani 1 1 d . . . . .
H2 H 0.7219 0.6231 0.8011 0.056 Uiso 1 1 calc R . . . .
C1 C 0.62985(12) 0.76860(16) 0.80774(8) 0.0415(4) Uani 1 1 d . . . . .
C17 C 0.48387(13) 0.98515(16) 0.83486(9) 0.0487(4) Uani 1 1 d . . . . .
H17 H 0.5397 1.0202 0.8187 0.058 Uiso 1 1 calc R . . . .
C18 C 0.40089(13) 1.04916(16) 0.85352(8) 0.0465(4) Uani 1 1 d . . . . .
H18 H 0.3973 1.1323 0.8515 0.056 Uiso 1 1 calc R . . . .
C20 C 0.21738(12) 1.15300(15) 0.92307(8) 0.0414(4) Uani 1 1 d . . . . .
C25 C 0.14932(13) 1.23344(17) 0.89260(8) 0.0491(4) Uani 1 1 d . . . . .
C24 C 0.15059(15) 1.35330(18) 0.91014(10) 0.0580(5) Uani 1 1 d . . . . .
H24 H 0.1056 1.4051 0.8888 0.070 Uiso 1 1 calc R . . . .
C23 C 0.21560(16) 1.39873(17) 0.95772(10) 0.0579(5) Uani 1 1 d . . . . .
C27 C 0.2157(2) 1.5303(2) 0.97522(13) 0.0845(7) Uani 1 1 d . . . . .
H27A H 0.1978 1.5395 1.0193 0.127 Uiso 1 1 calc GR . . . .
H27B H 0.1686 1.5719 0.9466 0.127 Uiso 1 1 calc GR . . . .
H27C H 0.2806 1.5629 0.9708 0.127 Uiso 1 1 calc GR . . . .
C22 C 0.28018(15) 1.31918(17) 0.98923(9) 0.0549(5) Uani 1 1 d . . . . .
H22 H 0.3235 1.3474 1.0226 0.066 Uiso 1 1 calc R . . . .
C21 C 0.28283(13) 1.19875(16) 0.97298(8) 0.0456(4) Uani 1 1 d . . . . .
C26 C 0.35404(15) 1.11911(19) 1.01273(9) 0.0599(5) Uani 1 1 d . . . . .
H26A H 0.4134 1.1630 1.0247 0.090 Uiso 1 1 calc GR . . . .
H26B H 0.3703 1.0505 0.9874 0.090 Uiso 1 1 calc GR . . . .
H26C H 0.3236 1.0933 1.0512 0.090 Uiso 1 1 calc GR . . . .
C28 C 0.07628(18) 1.1939(2) 0.83843(12) 0.0780(7) Uani 1 1 d . . . . .
H28A H 0.0235 1.2513 0.8333 0.117 Uiso 1 1 calc GR . . . .
H28B H 0.0495 1.1171 0.8489 0.117 Uiso 1 1 calc GR . . . .
H28C H 0.1094 1.1881 0.7986 0.117 Uiso 1 1 calc GR . . . .
C33 C 0.03173(14) 0.79037(18) 0.95560(10) 0.0558(5) Uani 1 1 d . . . . .
H33 H 0.0070 0.7653 0.9945 0.067 Uiso 1 1 calc R . . . .
C34 C 0.09988(13) 0.88323(17) 0.95695(8) 0.0468(4) Uani 1 1 d . . . . .
C37 C 0.13185(17) 0.9383(2) 1.02181(9) 0.0667(6) Uani 1 1 d . . . . .
H37A H 0.1960 0.9082 1.0361 0.100 Uiso 1 1 calc GR . . . .
H37B H 0.0849 0.9180 1.0531 0.100 Uiso 1 1 calc GR . . . .
H37C H 0.1349 1.0238 1.0174 0.100 Uiso 1 1 calc GR . . . .
C35 C 0.13785(17) 0.9037(2) 0.77507(9) 0.0683(6) Uani 1 1 d . . . . .
H35A H 0.1658 0.8360 0.7540 0.102 Uiso 1 1 calc GR . . . .
H35B H 0.1868 0.9656 0.7807 0.102 Uiso 1 1 calc GR . . . .
H35C H 0.0820 0.9332 0.7489 0.102 Uiso 1 1 calc GR . . . .
C10 C 0.68064(12) 0.87066(16) 0.77899(8) 0.0451(4) Uani 1 1 d . . . . .
C11 C 0.64263(16) 0.9248(2) 0.72236(10) 0.0645(6) Uani 1 1 d . . . . .
H11 H 0.5825 0.8990 0.7028 0.077 Uiso 1 1 calc R . . . .
C12 C 0.6937(2) 1.0168(2) 0.69485(13) 0.0826(8) Uani 1 1 d . . . . .
H12 H 0.6675 1.0536 0.6571 0.099 Uiso 1 1 calc R . . . .
C13 C 0.7823(2) 1.0540(2) 0.72283(15) 0.0881(8) Uani 1 1 d . . . . .
H13 H 0.8167 1.1158 0.7040 0.106 Uiso 1 1 calc R . . . .
C14 C 0.8209(2) 1.0008(3) 0.77845(16) 0.0892(8) Uani 1 1 d . . . . .
H14 H 0.8814 1.0267 0.7973 0.107 Uiso 1 1 calc R . . . .
C15 C 0.77063(15) 0.9085(2) 0.80698(11) 0.0650(6) Uani 1 1 d . . . . .
H15 H 0.7973 0.8723 0.8447 0.078 Uiso 1 1 calc R . . . .
C9 C 0.53985(16) 0.43108(18) 0.92133(10) 0.0585(5) Uani 1 1 d . . . . .
H9 H 0.4987 0.4859 0.9404 0.070 Uiso 1 1 calc R . . . .
C8 C 0.54694(19) 0.3168(2) 0.94523(12) 0.0757(7) Uani 1 1 d . . . . .
H8 H 0.5116 0.2951 0.9807 0.091 Uiso 1 1 calc R . . . .
C36 C -0.07216(18) 0.6297(2) 0.89883(14) 0.0844(7) Uani 1 1 d . . . . .
H36A H -0.0493 0.5726 0.9312 0.127 Uiso 1 1 calc GR . . . .
H36B H -0.0759 0.5921 0.8569 0.127 Uiso 1 1 calc GR . . . .
H36C H -0.1366 0.6582 0.9085 0.127 Uiso 1 1 calc GR . . . .


_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
C32 C31 1.375(3) . ?
C32 C33 1.381(3) . ?
C32 C36 1.510(3) . ?
C31 H31 0.9300 . ?
C31 C30 1.386(3) . ?
C30 C29 1.412(2) . ?
C30 C35 1.511(3) . ?
C29 B1 1.579(3) . ?
C29 C34 1.411(2) . ?
B1 C19 1.538(3) . ?
B1 C20 1.579(3) . ?
C19 S1 1.7353(17) . ?
C19 C18 1.371(2) . ?
S1 C16 1.7134(17) . ?
C16 N1 1.407(2) . ?
C16 C17 1.362(2) . ?
N1 N2 1.3653(19) . ?
N1 C1 1.374(2) . ?
N2 C3 1.329(2) . ?
C3 C4 1.463(2) . ?
C3 C2 1.404(2) . ?
C4 C5 1.374(3) . ?
C4 C9 1.381(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.351(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.365(3) . ?
C2 H2 0.9300 . ?
C2 C1 1.362(2) . ?
C1 C10 1.474(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.404(2) . ?
C18 H18 0.9300 . ?
C20 C25 1.406(2) . ?
C20 C21 1.411(2) . ?
C25 C24 1.386(3) . ?
C25 C28 1.511(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.374(3) . ?
C23 C27 1.513(3) . ?
C23 C22 1.380(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C21 1.387(3) . ?
C21 C26 1.514(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C34 1.386(3) . ?
C34 C37 1.511(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C10 C11 1.385(3) . ?
C10 C15 1.381(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.363(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.366(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(3) . ?
C15 H15 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.369(3) . ?
C8 H8 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 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
C31 C32 C33 117.29(18) . . ?
C31 C32 C36 121.3(2) . . ?
C33 C32 C36 121.4(2) . . ?
C32 C31 H31 118.8 . . ?
C32 C31 C30 122.47(18) . . ?
C30 C31 H31 118.8 . . ?
C31 C30 C29 120.42(17) . . ?
C31 C30 C35 117.27(17) . . ?
C29 C30 C35 122.28(17) . . ?
C30 C29 B1 121.17(15) . . ?
C34 C29 C30 117.06(16) . . ?
C34 C29 B1 121.63(15) . . ?
C29 B1 C20 125.78(15) . . ?
C19 B1 C29 117.83(15) . . ?
C19 B1 C20 116.39(16) . . ?
B1 C19 S1 121.46(13) . . ?
C18 C19 B1 129.46(16) . . ?
C18 C19 S1 109.08(13) . . ?
C16 S1 C19 92.12(8) . . ?
N1 C16 S1 118.07(12) . . ?
C17 C16 S1 112.25(13) . . ?
C17 C16 N1 129.64(15) . . ?
N2 N1 C16 116.57(13) . . ?
N2 N1 C1 111.66(13) . . ?
C1 N1 C16 131.65(14) . . ?
C3 N2 N1 105.28(13) . . ?
N2 C3 C4 120.87(16) . . ?
N2 C3 C2 110.48(15) . . ?
C2 C3 C4 128.54(16) . . ?
C5 C4 C3 121.24(17) . . ?
C5 C4 C9 117.81(18) . . ?
C9 C4 C3 120.94(16) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(2) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.5(2) . . ?
C8 C7 H7 120.2 . . ?
C3 C2 H2 126.5 . . ?
C1 C2 C3 106.97(15) . . ?
C1 C2 H2 126.5 . . ?
N1 C1 C10 126.48(15) . . ?
C2 C1 N1 105.61(15) . . ?
C2 C1 C10 127.90(15) . . ?
C16 C17 H17 124.3 . . ?
C16 C17 C18 111.41(16) . . ?
C18 C17 H17 124.3 . . ?
C19 C18 C17 115.12(16) . . ?
C19 C18 H18 122.4 . . ?
C17 C18 H18 122.4 . . ?
C25 C20 B1 121.44(15) . . ?
C25 C20 C21 117.29(16) . . ?
C21 C20 B1 121.15(15) . . ?
C20 C25 C28 121.58(17) . . ?
C24 C25 C20 120.19(17) . . ?
C24 C25 C28 118.18(17) . . ?
C25 C24 H24 118.7 . . ?
C23 C24 C25 122.68(17) . . ?
C23 C24 H24 118.7 . . ?
C24 C23 C27 121.32(19) . . ?
C24 C23 C22 117.22(18) . . ?
C22 C23 C27 121.5(2) . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C22 H22 118.8 . . ?
C23 C22 C21 122.38(18) . . ?
C21 C22 H22 118.8 . . ?
C20 C21 C26 122.12(16) . . ?
C22 C21 C20 120.18(16) . . ?
C22 C21 C26 117.64(16) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C33 H33 118.8 . . ?
C32 C33 C34 122.48(18) . . ?
C34 C33 H33 118.8 . . ?
C29 C34 C37 121.30(17) . . ?
C33 C34 C29 120.23(17) . . ?
C33 C34 C37 118.46(17) . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C11 C10 C1 121.22(17) . . ?
C15 C10 C1 119.28(16) . . ?
C15 C10 C11 119.40(19) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(2) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C14 119.5(2) . . ?
C10 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C4 C9 H9 119.5 . . ?
C8 C9 C4 121.1(2) . . ?
C8 C9 H9 119.5 . . ?
C7 C8 C9 120.3(2) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C32 C31 C30 C29 -1.2(3) . . . . ?
C32 C31 C30 C35 -179.40(19) . . . . ?
C32 C33 C34 C29 -0.7(3) . . . . ?
C32 C33 C34 C37 -179.22(18) . . . . ?
C31 C32 C33 C34 -1.4(3) . . . . ?
C31 C30 C29 B1 174.70(17) . . . . ?
C31 C30 C29 C34 -1.0(3) . . . . ?
C30 C29 B1 C19 -59.1(2) . . . . ?
C30 C29 B1 C20 121.10(18) . . . . ?
C30 C29 C34 C33 1.9(2) . . . . ?
C30 C29 C34 C37 -179.63(17) . . . . ?
C29 B1 C19 S1 -20.7(2) . . . . ?
C29 B1 C19 C18 160.05(17) . . . . ?
C29 B1 C20 C25 -61.4(2) . . . . ?
C29 B1 C20 C21 122.69(19) . . . . ?
B1 C29 C34 C33 -173.78(16) . . . . ?
B1 C29 C34 C37 4.7(3) . . . . ?
B1 C19 S1 C16 -178.91(14) . . . . ?
B1 C19 C18 C17 179.59(17) . . . . ?
B1 C20 C25 C24 -173.68(17) . . . . ?
B1 C20 C25 C28 3.7(3) . . . . ?
B1 C20 C21 C22 174.50(17) . . . . ?
B1 C20 C21 C26 -8.6(3) . . . . ?
C19 B1 C20 C25 118.80(18) . . . . ?
C19 B1 C20 C21 -57.1(2) . . . . ?
C19 S1 C16 N1 176.70(13) . . . . ?
C19 S1 C16 C17 -1.15(14) . . . . ?
S1 C19 C18 C17 0.2(2) . . . . ?
S1 C16 N1 N2 -10.01(19) . . . . ?
S1 C16 N1 C1 174.25(14) . . . . ?
S1 C16 C17 C18 1.5(2) . . . . ?
C16 N1 N2 C3 -177.34(14) . . . . ?
C16 N1 C1 C2 176.98(16) . . . . ?
C16 N1 C1 C10 -2.0(3) . . . . ?
C16 C17 C18 C19 -1.1(2) . . . . ?
N1 C16 C17 C18 -176.08(16) . . . . ?
N1 N2 C3 C4 176.67(14) . . . . ?
N1 N2 C3 C2 0.16(18) . . . . ?
N1 C1 C10 C11 -66.3(2) . . . . ?
N1 C1 C10 C15 117.4(2) . . . . ?
N2 N1 C1 C2 1.08(18) . . . . ?
N2 N1 C1 C10 -177.91(15) . . . . ?
N2 C3 C4 C5 158.1(2) . . . . ?
N2 C3 C4 C9 -23.2(3) . . . . ?
N2 C3 C2 C1 0.5(2) . . . . ?
C3 C4 C5 C6 175.6(2) . . . . ?
C3 C4 C9 C8 -175.92(19) . . . . ?
C3 C2 C1 N1 -0.92(18) . . . . ?
C3 C2 C1 C10 178.04(16) . . . . ?
C4 C3 C2 C1 -175.68(16) . . . . ?
C4 C5 C6 C7 1.8(5) . . . . ?
C4 C9 C8 C7 -1.1(4) . . . . ?
C5 C4 C9 C8 2.9(3) . . . . ?
C5 C6 C7 C8 0.0(5) . . . . ?
C6 C7 C8 C9 -0.3(4) . . . . ?
C2 C3 C4 C5 -26.1(3) . . . . ?
C2 C3 C4 C9 152.66(19) . . . . ?
C2 C1 C10 C11 114.9(2) . . . . ?
C2 C1 C10 C15 -61.3(3) . . . . ?
C1 N1 N2 C3 -0.77(18) . . . . ?
C1 C10 C11 C12 -177.21(19) . . . . ?
C1 C10 C15 C14 177.0(2) . . . . ?
C17 C16 N1 N2 167.40(17) . . . . ?
C17 C16 N1 C1 -8.3(3) . . . . ?
C18 C19 S1 C16 0.51(13) . . . . ?
C20 B1 C19 S1 159.14(12) . . . . ?
C20 B1 C19 C18 -20.2(3) . . . . ?
C20 C25 C24 C23 -1.1(3) . . . . ?
C25 C20 C21 C22 -1.6(3) . . . . ?
C25 C20 C21 C26 175.31(17) . . . . ?
C25 C24 C23 C27 179.4(2) . . . . ?
C25 C24 C23 C22 -1.1(3) . . . . ?
C24 C23 C22 C21 2.0(3) . . . . ?
C23 C22 C21 C20 -0.6(3) . . . . ?
C23 C22 C21 C26 -177.63(18) . . . . ?
C27 C23 C22 C21 -178.6(2) . . . . ?
C21 C20 C25 C24 2.4(3) . . . . ?
C21 C20 C25 C28 179.74(18) . . . . ?
C28 C25 C24 C23 -178.5(2) . . . . ?
C33 C32 C31 C30 2.4(3) . . . . ?
C34 C29 B1 C19 116.40(18) . . . . ?
C34 C29 B1 C20 -63.4(2) . . . . ?
C35 C30 C29 B1 -7.1(3) . . . . ?
C35 C30 C29 C34 177.13(18) . . . . ?
C10 C11 C12 C13 0.8(4) . . . . ?
C11 C10 C15 C14 0.7(3) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
C13 C14 C15 C10 -0.3(4) . . . . ?
C15 C10 C11 C12 -1.0(3) . . . . ?
C9 C4 C5 C6 -3.2(4) . . . . ?
C36 C32 C31 C30 -176.7(2) . . . . ?
C36 C32 C33 C34 177.6(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mukund
_database_code_depnum_ccdc_archive 'CCDC 2063186'
loop_
_audit_author_name
_audit_author_address
'Krishnan Venkatasubbaiah'
;NISER
India
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_audit_creation_date             2021-02-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H37 B N2'
_chemical_formula_sum            'C39 H37 B N2'
_chemical_formula_weight         544.51
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   8.2587(4)
_cell_length_b                   30.5396(17)
_cell_length_c                   11.9793(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.502(3)
_cell_angle_gamma                90
_cell_volume                     3020.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3531
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.05
_cell_measurement_theta_min      3.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1044 before and 0.0650 after correction.
The Ratio of minimum to maximum transmission is 0.8399.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24571
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.403
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4039
_reflns_number_total             5296
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²+1.2488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1252
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C35(H35), C33(H33), C24(H24), C7(H7), C6(H6), C5(H5), C17(H17),
 C26(H26), C14(H14), C13(H13), C12(H12), C11(H11), C9(H9), C8(H8), C2(H2),
 C20(H20), C21(H21), C15(H15)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C37(H37A,H37B,H37C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.06365(18) 0.10079(5) 0.49218(13) 0.0269(4) Uani 1 1 d . . . . .
N2 N -0.14165(18) 0.09464(5) 0.39187(13) 0.0258(4) Uani 1 1 d . . . . .
C18 C -0.0649(2) 0.19879(6) 0.24506(16) 0.0261(4) Uani 1 1 d . . . . .
H18 H -0.0747 0.2293 0.2589 0.031 Uiso 1 1 calc R . . . .
C22 C 0.2450(2) 0.19883(6) 0.01019(15) 0.0224(4) Uani 1 1 d . . . . .
C27 C 0.3686(2) 0.17887(6) 0.07560(15) 0.0248(4) Uani 1 1 d . . . . .
C25 C 0.5114(2) 0.15736(6) -0.09067(17) 0.0281(4) Uani 1 1 d . . . . .
C31 C 0.0293(2) 0.26667(6) 0.05190(14) 0.0222(4) Uani 1 1 d . . . . .
C36 C 0.1357(2) 0.30232(6) 0.07248(15) 0.0233(4) Uani 1 1 d . . . . .
C35 C 0.0822(2) 0.34510(6) 0.05651(15) 0.0254(4) Uani 1 1 d . . . . .
H35 H 0.1559 0.3685 0.0708 0.030 Uiso 1 1 calc R . . . .
C34 C -0.0744(2) 0.35493(6) 0.02055(16) 0.0269(4) Uani 1 1 d . . . . .
C33 C -0.1796(2) 0.32005(6) 0.00183(16) 0.0273(4) Uani 1 1 d . . . . .
H33 H -0.2880 0.3259 -0.0221 0.033 Uiso 1 1 calc R . . . .
C32 C -0.1313(2) 0.27679(6) 0.01705(15) 0.0249(4) Uani 1 1 d . . . . .
C23 C 0.2611(2) 0.19879(6) -0.10706(15) 0.0245(4) Uani 1 1 d . . . . .
C24 C 0.3926(2) 0.17815(6) -0.15500(16) 0.0276(4) Uani 1 1 d . . . . .
H24 H 0.4011 0.1783 -0.2339 0.033 Uiso 1 1 calc R . . . .
C30 C 0.3690(2) 0.17959(7) 0.20228(16) 0.0326(5) Uani 1 1 d . . . . .
H30A H 0.3148 0.1533 0.2296 0.049 Uiso 1 1 calc GR . . . .
H30B H 0.3114 0.2057 0.2276 0.049 Uiso 1 1 calc GR . . . .
H30C H 0.4809 0.1803 0.2314 0.049 Uiso 1 1 calc GR . . . .
C7 C 0.0644(3) 0.05480(7) 0.89154(18) 0.0400(5) Uani 1 1 d . . . . .
H7 H 0.1012 0.0523 0.9670 0.048 Uiso 1 1 calc R . . . .
C6 C -0.0296(3) 0.02223(7) 0.84340(19) 0.0418(6) Uani 1 1 d . . . . .
H6 H -0.0569 -0.0029 0.8859 0.050 Uiso 1 1 calc R . . . .
C5 C -0.0846(3) 0.02583(7) 0.73355(18) 0.0367(5) Uani 1 1 d . . . . .
H5 H -0.1496 0.0033 0.7012 0.044 Uiso 1 1 calc R . . . .
C4 C -0.0450(2) 0.06232(6) 0.67020(17) 0.0283(4) Uani 1 1 d . . . . .
C17 C -0.1147(2) 0.16937(6) 0.32563(16) 0.0274(4) Uani 1 1 d . . . . .
H17 H -0.1543 0.1797 0.3946 0.033 Uiso 1 1 calc R . . . .
C26 C 0.4984(2) 0.15883(6) 0.02424(16) 0.0275(4) Uani 1 1 d . . . . .
H26 H 0.5810 0.1457 0.0696 0.033 Uiso 1 1 calc R . . . .
C29 C 0.6532(3) 0.13432(7) -0.14222(19) 0.0384(5) Uani 1 1 d . . . . .
H29A H 0.7400 0.1555 -0.1549 0.058 Uiso 1 1 calc GR . . . .
H29B H 0.6184 0.1212 -0.2136 0.058 Uiso 1 1 calc GR . . . .
H29C H 0.6933 0.1113 -0.0916 0.058 Uiso 1 1 calc GR . . . .
C38 C -0.2535(2) 0.24148(7) -0.00971(19) 0.0364(5) Uani 1 1 d . . . . .
H38A H -0.2970 0.2300 0.0598 0.055 Uiso 1 1 calc GR . . . .
H38B H -0.2010 0.2177 -0.0502 0.055 Uiso 1 1 calc GR . . . .
H38C H -0.3419 0.2537 -0.0561 0.055 Uiso 1 1 calc GR . . . .
C39 C -0.1289(3) 0.40150(7) 0.0030(2) 0.0401(5) Uani 1 1 d . . . . .
H39A H -0.1114 0.4101 -0.0746 0.060 Uiso 1 1 calc GR . . . .
H39B H -0.0665 0.4208 0.0533 0.060 Uiso 1 1 calc GR . . . .
H39C H -0.2444 0.4039 0.0190 0.060 Uiso 1 1 calc GR . . . .
C14 C -0.4592(3) -0.01754(8) 0.1929(2) 0.0545(7) Uani 1 1 d . . . . .
H14 H -0.4676 -0.0480 0.1781 0.065 Uiso 1 1 calc R . . . .
C13 C -0.5547(3) 0.01138(9) 0.1336(2) 0.0489(6) Uani 1 1 d . . . . .
H13 H -0.6296 0.0009 0.0783 0.059 Uiso 1 1 calc R . . . .
C12 C -0.5421(3) 0.05544(8) 0.1541(2) 0.0467(6) Uani 1 1 d . . . . .
H12 H -0.6077 0.0755 0.1126 0.056 Uiso 1 1 calc R . . . .
C11 C -0.4338(3) 0.07068(7) 0.23509(19) 0.0384(5) Uani 1 1 d . . . . .
H11 H -0.4257 0.1012 0.2489 0.046 Uiso 1 1 calc R . . . .
C9 C 0.0504(2) 0.09492(6) 0.72017(17) 0.0314(5) Uani 1 1 d . . . . .
H9 H 0.0783 0.1201 0.6781 0.038 Uiso 1 1 calc R . . . .
C8 C 0.1048(3) 0.09127(7) 0.82930(18) 0.0362(5) Uani 1 1 d . . . . .
H8 H 0.1701 0.1137 0.8620 0.043 Uiso 1 1 calc R . . . .
C3 C -0.1041(2) 0.06613(6) 0.55370(16) 0.0271(4) Uani 1 1 d . . . . .
C16 C -0.1061(2) 0.12485(6) 0.30426(16) 0.0250(4) Uani 1 1 d . . . . .
C19 C -0.0008(2) 0.18491(6) 0.14447(15) 0.0243(4) Uani 1 1 d . . . . .
B1 B 0.0884(3) 0.21792(7) 0.06648(17) 0.0229(5) Uani 1 1 d . . . . .
C2 C -0.2063(2) 0.03780(6) 0.49255(17) 0.0309(5) Uani 1 1 d . . . . .
H2 H -0.2506 0.0110 0.5178 0.037 Uiso 1 1 calc R . . . .
C1 C -0.2300(2) 0.05640(6) 0.38903(17) 0.0277(4) Uani 1 1 d . . . . .
C37 C 0.3062(2) 0.29522(7) 0.11676(18) 0.0320(5) Uani 1 1 d . . . . .
H37A H 0.3649 0.3231 0.1170 0.048 Uiso 1 1 calc GR . . . .
H37B H 0.3614 0.2742 0.0690 0.048 Uiso 1 1 calc GR . . . .
H37C H 0.3032 0.2837 0.1930 0.048 Uiso 1 1 calc GR . . . .
C28 C 0.1320(2) 0.21850(7) -0.18256(16) 0.0333(5) Uani 1 1 d . . . . .
H28A H 0.1630 0.2152 -0.2605 0.050 Uiso 1 1 calc GR . . . .
H28B H 0.1200 0.2497 -0.1650 0.050 Uiso 1 1 calc GR . . . .
H28C H 0.0289 0.2034 -0.1713 0.050 Uiso 1 1 calc GR . . . .
C20 C 0.0000(2) 0.13957(6) 0.12517(16) 0.0299(5) Uani 1 1 d . . . . .
H20 H 0.0390 0.1290 0.0563 0.036 Uiso 1 1 calc R . . . .
C21 C -0.0537(2) 0.10978(6) 0.20255(17) 0.0310(5) Uani 1 1 d . . . . .
H21 H -0.0546 0.0793 0.1861 0.037 Uiso 1 1 calc R . . . .
C10 C -0.3370(2) 0.04182(6) 0.29638(17) 0.0297(5) Uani 1 1 d . . . . .
C15 C -0.3510(3) -0.00265(7) 0.2740(2) 0.0433(6) Uani 1 1 d . . . . .
H15 H -0.2856 -0.0230 0.3148 0.052 Uiso 1 1 calc R . . . .


_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
N1 N2 1.361(2) . ?
N1 C3 1.337(2) . ?
N2 C16 1.434(2) . ?
N2 C1 1.377(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.389(3) . ?
C18 C19 1.395(3) . ?
C22 C27 1.409(3) . ?
C22 C23 1.414(3) . ?
C22 B1 1.585(3) . ?
C27 C30 1.518(3) . ?
C27 C26 1.392(3) . ?
C25 C24 1.386(3) . ?
C25 C26 1.384(3) . ?
C25 C29 1.512(3) . ?
C31 C36 1.417(3) . ?
C31 C32 1.414(3) . ?
C31 B1 1.575(3) . ?
C36 C35 1.391(3) . ?
C36 C37 1.507(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.386(3) . ?
C34 C33 1.389(3) . ?
C34 C39 1.505(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.391(3) . ?
C32 C38 1.505(3) . ?
C23 C24 1.393(3) . ?
C23 C28 1.505(3) . ?
C24 H24 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C6 1.379(3) . ?
C7 C8 1.386(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.385(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.392(3) . ?
C4 C9 1.395(3) . ?
C4 C3 1.471(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.386(3) . ?
C26 H26 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.370(4) . ?
C14 C15 1.379(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.371(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.383(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.376(3) . ?
C8 H8 0.9500 . ?
C3 C2 1.402(3) . ?
C16 C21 1.383(3) . ?
C19 B1 1.571(3) . ?
C19 C20 1.404(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.373(3) . ?
C1 C10 1.470(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9500 . ?
C10 C15 1.389(3) . ?
C15 H15 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
C3 N1 N2 104.96(15) . . ?
N1 N2 C16 117.13(15) . . ?
N1 N2 C1 112.15(15) . . ?
C1 N2 C16 130.27(17) . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 121.99(17) . . ?
C19 C18 H18 119.0 . . ?
C27 C22 C23 117.80(17) . . ?
C27 C22 B1 120.65(16) . . ?
C23 C22 B1 121.44(16) . . ?
C22 C27 C30 122.13(17) . . ?
C26 C27 C22 119.97(17) . . ?
C26 C27 C30 117.86(17) . . ?
C24 C25 C29 122.06(18) . . ?
C26 C25 C24 117.77(17) . . ?
C26 C25 C29 120.15(18) . . ?
C36 C31 B1 121.18(16) . . ?
C32 C31 C36 117.14(17) . . ?
C32 C31 B1 121.67(16) . . ?
C31 C36 C37 121.34(17) . . ?
C35 C36 C31 120.30(17) . . ?
C35 C36 C37 118.30(16) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 C36 122.47(17) . . ?
C34 C35 H35 118.8 . . ?
C35 C34 C33 117.32(17) . . ?
C35 C34 C39 121.43(18) . . ?
C33 C34 C39 121.25(18) . . ?
C34 C33 H33 119.0 . . ?
C34 C33 C32 122.09(17) . . ?
C32 C33 H33 119.0 . . ?
C31 C32 C38 121.62(17) . . ?
C33 C32 C31 120.65(17) . . ?
C33 C32 C38 117.67(17) . . ?
C22 C23 C28 120.87(17) . . ?
C24 C23 C22 120.28(17) . . ?
C24 C23 C28 118.74(17) . . ?
C25 C24 C23 121.78(18) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.7(2) . . ?
C8 C7 H7 120.1 . . ?
C7 C6 H6 119.8 . . ?
C7 C6 C5 120.46(19) . . ?
C5 C6 H6 119.8 . . ?
C6 C5 H5 119.8 . . ?
C6 C5 C4 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C5 C4 C9 118.39(19) . . ?
C5 C4 C3 120.24(18) . . ?
C9 C4 C3 121.36(17) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 C18 119.26(17) . . ?
C16 C17 H17 120.4 . . ?
C27 C26 H26 118.8 . . ?
C25 C26 C27 122.32(18) . . ?
C25 C26 H26 118.8 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0(2) . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 119.6 . . ?
C12 C11 C10 120.7(2) . . ?
C10 C11 H11 119.6 . . ?
C4 C9 H9 119.4 . . ?
C8 C9 C4 121.11(18) . . ?
C8 C9 H9 119.4 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 H8 120.0 . . ?
N1 C3 C4 120.27(17) . . ?
N1 C3 C2 110.86(17) . . ?
C2 C3 C4 128.85(17) . . ?
C17 C16 N2 118.93(17) . . ?
C21 C16 N2 120.38(17) . . ?
C21 C16 C17 120.56(17) . . ?
C18 C19 B1 120.89(16) . . ?
C18 C19 C20 116.47(16) . . ?
C20 C19 B1 122.03(16) . . ?
C31 B1 C22 123.68(16) . . ?
C19 B1 C22 114.69(16) . . ?
C19 B1 C31 121.56(16) . . ?
C3 C2 H2 126.7 . . ?
C1 C2 C3 106.63(17) . . ?
C1 C2 H2 126.7 . . ?
N2 C1 C10 125.69(17) . . ?
C2 C1 N2 105.41(17) . . ?
C2 C1 C10 128.69(17) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C19 C20 H20 118.8 . . ?
C21 C20 C19 122.44(18) . . ?
C21 C20 H20 118.8 . . ?
C16 C21 H21 120.5 . . ?
C20 C21 C16 119.07(18) . . ?
C20 C21 H21 120.5 . . ?
C11 C10 C1 122.29(18) . . ?
C11 C10 C15 118.4(2) . . ?
C15 C10 C1 119.20(19) . . ?
C14 C15 C10 120.5(2) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
