# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_CzBM-1
_database_code_depnum_ccdc_archive 'CCDC 1900690'
loop_
_audit_author_name
_audit_author_address
'Paramaguru Ganesan'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2019-03-03 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H32 B N O'
_chemical_formula_weight         445.38

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                   61.147(5)
_cell_length_b                   10.6170(8)
_cell_length_c                   15.6560(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.941(3)
_cell_angle_gamma                90
_cell_volume                     10150.5(14)
_cell_formula_units_Z            16
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      72.39

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             3808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    0.524
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6305
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24612
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -75
_diffrn_reflns_limit_h_max       68
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.226
_diffrn_reflns_theta_max         72.494
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10010
_reflns_number_gt                8319
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1170P)²+6.6238P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10010
_refine_ls_number_parameters     627
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.2100
_refine_ls_wR_factor_gt          0.1962
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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 B 0.19089(3) 0.6337(2) 0.19412(13) 0.0375(4) Uani 1 1 d . . . . .
N1 N 0.18880(2) 0.49701(15) 0.19091(9) 0.0382(3) Uani 1 1 d . . . . .
O1 O 0.14624(3) 0.57282(15) 0.25234(13) 0.0598(4) Uani 1 1 d . . . . .
C1 C 0.17325(3) 0.41975(18) 0.22873(11) 0.0389(4) Uani 1 1 d . . . . .
C2 C 0.15295(3) 0.45141(19) 0.26037(13) 0.0436(4) Uani 1 1 d . . . . .
C3 C 0.14043(3) 0.3553(2) 0.29280(15) 0.0512(5) Uani 1 1 d . . . . .
H3 H 0.1270 0.3754 0.3175 0.061 Uiso 1 1 calc R U . . .
C4 C 0.14711(4) 0.2304(2) 0.28986(15) 0.0541(5) Uani 1 1 d . . . . .
H4 H 0.1383 0.1669 0.3136 0.065 Uiso 1 1 calc R U . . .
C5 C 0.16618(4) 0.1971(2) 0.25331(14) 0.0501(5) Uani 1 1 d . . . . .
H5 H 0.1704 0.1112 0.2491 0.060 Uiso 1 1 calc R U . . .
C6 C 0.17922(3) 0.29285(18) 0.22250(12) 0.0413(4) Uani 1 1 d . . . . .
C7 C 0.19927(3) 0.28951(18) 0.17871(12) 0.0417(4) Uani 1 1 d . . . . .
C8 C 0.21283(4) 0.1907(2) 0.15589(14) 0.0511(5) Uani 1 1 d . . . . .
H8 H 0.2092 0.1061 0.1692 0.061 Uiso 1 1 calc R U . . .
C9 C 0.23138(4) 0.2172(2) 0.11419(15) 0.0557(5) Uani 1 1 d . . . . .
H9 H 0.2407 0.1506 0.0980 0.067 Uiso 1 1 calc R U . . .
C10 C 0.23674(4) 0.3412(2) 0.09536(15) 0.0545(5) Uani 1 1 d . . . . .
H10 H 0.2498 0.3578 0.0668 0.065 Uiso 1 1 calc R U . . .
C11 C 0.22363(3) 0.4406(2) 0.11705(13) 0.0471(4) Uani 1 1 d . . . . .
H11 H 0.2275 0.5249 0.1042 0.056 Uiso 1 1 calc R U . . .
C12 C 0.20448(3) 0.41425(18) 0.15842(11) 0.0398(4) Uani 1 1 d . . . . .
C13 C 0.19993(3) 0.70132(17) 0.11396(12) 0.0401(4) Uani 1 1 d . . . . .
C14 C 0.18886(3) 0.68350(19) 0.03319(12) 0.0429(4) Uani 1 1 d . . . . .
C15 C 0.19564(4) 0.7489(2) -0.03741(13) 0.0483(5) Uani 1 1 d . . . . .
H15 H 0.1878 0.7380 -0.0909 0.058 Uiso 1 1 calc R U . . .
C16 C 0.21343(4) 0.8296(2) -0.03226(14) 0.0516(5) Uani 1 1 d . . . . .
C17 C 0.22443(4) 0.8459(2) 0.04674(15) 0.0512(5) Uani 1 1 d . . . . .
H17 H 0.2368 0.8997 0.0510 0.061 Uiso 1 1 calc R U . . .
C18 C 0.21776(3) 0.78550(19) 0.11958(13) 0.0451(4) Uani 1 1 d . . . . .
C19 C 0.16943(4) 0.5970(2) 0.02019(14) 0.0569(6) Uani 1 1 d . . . . .
H19A H 0.1617 0.6160 -0.0347 0.085 Uiso 1 1 calc R U . . .
H19B H 0.1595 0.6094 0.0666 0.085 Uiso 1 1 calc R U . . .
H19C H 0.1745 0.5094 0.0203 0.085 Uiso 1 1 calc R U . . .
C20 C 0.22011(5) 0.8995(3) -0.11049(18) 0.0756(8) Uani 1 1 d . . . . .
H20A H 0.2175 0.8463 -0.1611 0.113 Uiso 1 1 calc R U . . .
H20B H 0.2357 0.9207 -0.1041 0.113 Uiso 1 1 calc R U . . .
H20C H 0.2115 0.9770 -0.1171 0.113 Uiso 1 1 calc R U . . .
C21 C 0.23050(4) 0.8090(3) 0.20338(15) 0.0607(6) Uani 1 1 d . . . . .
H21A H 0.2436 0.8584 0.1929 0.091 Uiso 1 1 calc R U . . .
H21B H 0.2348 0.7283 0.2295 0.091 Uiso 1 1 calc R U . . .
H21C H 0.2213 0.8557 0.2420 0.091 Uiso 1 1 calc R U . . .
C22 C 0.18470(3) 0.70863(17) 0.27576(12) 0.0389(4) Uani 1 1 d . . . . .
C23 C 0.19371(3) 0.67440(19) 0.35715(12) 0.0421(4) Uani 1 1 d . . . . .
C24 C 0.18843(4) 0.7423(2) 0.42923(13) 0.0483(5) Uani 1 1 d . . . . .
H24 H 0.1948 0.7186 0.4835 0.058 Uiso 1 1 calc R U . . .
C25 C 0.17413(4) 0.8436(2) 0.42383(13) 0.0501(5) Uani 1 1 d . . . . .
C26 C 0.16533(4) 0.87725(19) 0.34399(14) 0.0467(4) Uani 1 1 d . . . . .
H26 H 0.1555 0.9463 0.3394 0.056 Uiso 1 1 calc R U . . .
C27 C 0.17047(3) 0.81323(17) 0.26994(12) 0.0420(4) Uani 1 1 d . . . . .
C28 C 0.20948(4) 0.5658(2) 0.36919(14) 0.0513(5) Uani 1 1 d . . . . .
H28A H 0.2169 0.5711 0.4260 0.077 Uiso 1 1 calc R U . . .
H28B H 0.2203 0.5695 0.3253 0.077 Uiso 1 1 calc R U . . .
H28C H 0.2014 0.4861 0.3641 0.077 Uiso 1 1 calc R U . . .
C29 C 0.16845(5) 0.9167(3) 0.50284(16) 0.0680(7) Uani 1 1 d . . . . .
H29A H 0.1807 0.9714 0.5208 0.102 Uiso 1 1 calc R U . . .
H29B H 0.1655 0.8577 0.5490 0.102 Uiso 1 1 calc R U . . .
H29C H 0.1554 0.9682 0.4897 0.102 Uiso 1 1 calc R U . . .
C30 C 0.15958(4) 0.8544(2) 0.18571(14) 0.0543(5) Uani 1 1 d . . . . .
H30A H 0.1496 0.9245 0.1955 0.081 Uiso 1 1 calc R U . . .
H30B H 0.1513 0.7837 0.1599 0.081 Uiso 1 1 calc R U . . .
H30C H 0.1708 0.8816 0.1471 0.081 Uiso 1 1 calc R U . . .
C31 C 0.12797(5) 0.6129(3) 0.2972(3) 0.0949(12) Uani 1 1 d . . . . .
H31A H 0.1147 0.5723 0.2728 0.142 Uiso 1 1 calc R U . . .
H31B H 0.1265 0.7046 0.2924 0.142 Uiso 1 1 calc R U . . .
H31C H 0.1301 0.5896 0.3577 0.142 Uiso 1 1 calc R U . . .
B2 B 0.06383(3) 0.3378(2) 0.46655(13) 0.0396(4) Uani 1 1 d . . . . .
N2 N 0.06275(3) 0.47341(15) 0.47392(10) 0.0417(4) Uani 1 1 d . . . . .
O2 O 0.01799(2) 0.41365(15) 0.41621(12) 0.0585(4) Uani 1 1 d . . . . .
C32 C 0.04738(3) 0.55612(18) 0.43352(12) 0.0426(4) Uani 1 1 d . . . . .
C33 C 0.02590(3) 0.5310(2) 0.40332(13) 0.0452(4) Uani 1 1 d . . . . .
C34 C 0.01382(4) 0.6298(2) 0.36681(15) 0.0560(5) Uani 1 1 d . . . . .
H34 H -0.0004 0.6141 0.3421 0.067 Uiso 1 1 calc R U . . .
C35 C 0.02228(4) 0.7513(2) 0.36589(18) 0.0643(6) Uani 1 1 d . . . . .
H35 H 0.0137 0.8169 0.3400 0.077 Uiso 1 1 calc R U . . .
C36 C 0.04263(4) 0.7787(2) 0.40133(18) 0.0607(6) Uani 1 1 d . . . . .
H36 H 0.0481 0.8625 0.4019 0.073 Uiso 1 1 calc R U . . .
C37 C 0.05516(4) 0.6800(2) 0.43667(14) 0.0479(4) Uani 1 1 d . . . . .
C38 C 0.07610(4) 0.6761(2) 0.48292(14) 0.0506(5) Uani 1 1 d . . . . .
C39 C 0.09143(5) 0.7703(3) 0.5059(2) 0.0695(7) Uani 1 1 d . . . . .
H39 H 0.0887 0.8556 0.4906 0.083 Uiso 1 1 calc R U . . .
C40 C 0.11032(5) 0.7368(3) 0.5506(2) 0.0792(8) Uani 1 1 d . . . . .
H40 H 0.1207 0.7999 0.5671 0.095 Uiso 1 1 calc R U . . .
C41 C 0.11451(5) 0.6122(3) 0.57216(19) 0.0716(7) Uani 1 1 d . . . . .
H41 H 0.1279 0.5915 0.6026 0.086 Uiso 1 1 calc R U . . .
C42 C 0.09979(4) 0.5175(2) 0.55054(16) 0.0588(6) Uani 1 1 d . . . . .
H42 H 0.1029 0.4322 0.5651 0.071 Uiso 1 1 calc R U . . .
C43 C 0.08024(3) 0.5512(2) 0.50657(13) 0.0463(4) Uani 1 1 d . . . . .
C44 C 0.07470(3) 0.26140(18) 0.54390(12) 0.0405(4) Uani 1 1 d . . . . .
C45 C 0.09198(3) 0.17624(19) 0.53454(13) 0.0457(4) Uani 1 1 d . . . . .
C46 C 0.09974(4) 0.1043(2) 0.60404(15) 0.0523(5) Uani 1 1 d . . . . .
H46 H 0.1115 0.0475 0.5969 0.063 Uiso 1 1 calc R U . . .
C47 C 0.09082(4) 0.1131(2) 0.68299(15) 0.0571(6) Uani 1 1 d . . . . .
C48 C 0.07414(4) 0.1995(2) 0.69268(14) 0.0549(5) Uani 1 1 d . . . . .
H48 H 0.0681 0.2086 0.7471 0.066 Uiso 1 1 calc R U . . .
C49 C 0.06600(3) 0.2727(2) 0.62546(13) 0.0458(4) Uani 1 1 d . . . . .
C50 C 0.10354(5) 0.1656(3) 0.45205(16) 0.0679(7) Uani 1 1 d . . . . .
H50A H 0.1130 0.2390 0.4457 0.102 Uiso 1 1 calc R U . . .
H50B H 0.0927 0.1621 0.4039 0.102 Uiso 1 1 calc R U . . .
H50C H 0.1124 0.0887 0.4530 0.102 Uiso 1 1 calc R U . . .
C51 C 0.09873(5) 0.0320(3) 0.7575(2) 0.0845(10) Uani 1 1 d . . . . .
H51A H 0.1083 -0.0347 0.7372 0.127 Uiso 1 1 calc R U . . .
H51B H 0.0861 -0.0059 0.7840 0.127 Uiso 1 1 calc R U . . .
H51C H 0.1069 0.0840 0.7998 0.127 Uiso 1 1 calc R U . . .
C52 C 0.04752(4) 0.3621(3) 0.64133(15) 0.0615(6) Uani 1 1 d . . . . .
H52A H 0.0421 0.3465 0.6983 0.092 Uiso 1 1 calc R U . . .
H52B H 0.0356 0.3489 0.5980 0.092 Uiso 1 1 calc R U . . .
H52C H 0.0528 0.4491 0.6381 0.092 Uiso 1 1 calc R U . . .
C53 C 0.05494(3) 0.27129(18) 0.38161(12) 0.0408(4) Uani 1 1 d . . . . .
C54 C 0.04057(4) 0.16835(19) 0.38194(14) 0.0469(4) Uani 1 1 d . . . . .
C55 C 0.03397(4) 0.1090(2) 0.30554(16) 0.0568(6) Uani 1 1 d . . . . .
H55 H 0.0239 0.0409 0.3067 0.068 Uiso 1 1 calc R U . . .
C56 C 0.04169(4) 0.1469(2) 0.22798(15) 0.0589(6) Uani 1 1 d . . . . .
C57 C 0.05590(4) 0.2481(2) 0.22751(14) 0.0551(5) Uani 1 1 d . . . . .
H57 H 0.0613 0.2755 0.1747 0.066 Uiso 1 1 calc R U . . .
C58 C 0.06254(3) 0.3109(2) 0.30239(13) 0.0459(4) Uani 1 1 d . . . . .
C59 C 0.03114(5) 0.1221(2) 0.46346(16) 0.0605(6) Uani 1 1 d . . . . .
H59A H 0.0207 0.0541 0.4501 0.091 Uiso 1 1 calc R U . . .
H59B H 0.0236 0.1917 0.4909 0.091 Uiso 1 1 calc R U . . .
H59C H 0.0430 0.0906 0.5023 0.091 Uiso 1 1 calc R U . . .
C60 C 0.03530(6) 0.0770(3) 0.14650(19) 0.0823(9) Uani 1 1 d . . . . .
H60A H 0.0339 0.1369 0.0989 0.123 Uiso 1 1 calc R U . . .
H60B H 0.0213 0.0341 0.1528 0.123 Uiso 1 1 calc R U . . .
H60C H 0.0466 0.0147 0.1350 0.123 Uiso 1 1 calc R U . . .
C61 C 0.07828(4) 0.4185(3) 0.29523(15) 0.0576(6) Uani 1 1 d . . . . .
H61A H 0.0861 0.4098 0.2424 0.086 Uiso 1 1 calc R U . . .
H61B H 0.0888 0.4176 0.3445 0.086 Uiso 1 1 calc R U . . .
H61C H 0.0702 0.4982 0.2941 0.086 Uiso 1 1 calc R U . . .
C62 C -0.00366(4) 0.3854(3) 0.3861(2) 0.0721(7) Uani 1 1 d . . . . .
H62A H -0.0139 0.4412 0.4139 0.108 Uiso 1 1 calc R U . . .
H62B H -0.0070 0.2976 0.3995 0.108 Uiso 1 1 calc R U . . .
H62C H -0.0050 0.3979 0.3240 0.108 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 N1 1.458(3) . ?
B1 C22 1.568(3) . ?
B1 C13 1.570(3) . ?
N1 C1 1.409(2) . ?
N1 C12 1.414(2) . ?
O1 C2 1.357(3) . ?
O1 C31 1.415(3) . ?
C1 C6 1.400(3) . ?
C1 C2 1.401(3) . ?
C2 C3 1.388(3) . ?
C3 C4 1.389(3) . ?
C4 C5 1.372(3) . ?
C5 C6 1.393(3) . ?
C6 C7 1.436(3) . ?
C7 C8 1.395(3) . ?
C7 C12 1.402(3) . ?
C8 C9 1.367(4) . ?
C9 C10 1.392(4) . ?
C10 C11 1.378(3) . ?
C11 C12 1.396(3) . ?
C13 C18 1.409(3) . ?
C13 C14 1.416(3) . ?
C14 C15 1.387(3) . ?
C14 C19 1.507(3) . ?
C15 C16 1.384(3) . ?
C16 C17 1.388(3) . ?
C16 C20 1.506(3) . ?
C17 C18 1.388(3) . ?
C18 C21 1.512(3) . ?
C22 C23 1.410(3) . ?
C22 C27 1.411(3) . ?
C23 C24 1.391(3) . ?
C23 C28 1.509(3) . ?
C24 C25 1.386(3) . ?
C25 C26 1.382(3) . ?
C25 C29 1.516(3) . ?
C26 C27 1.394(3) . ?
C27 C30 1.511(3) . ?
B2 N2 1.446(3) . ?
B2 C44 1.576(3) . ?
B2 C53 1.578(3) . ?
N2 C32 1.412(2) . ?
N2 C43 1.425(3) . ?
O2 C33 1.355(3) . ?
O2 C62 1.414(3) . ?
C32 C37 1.398(3) . ?
C32 C33 1.398(3) . ?
C33 C34 1.389(3) . ?
C34 C35 1.391(4) . ?
C35 C36 1.367(4) . ?
C36 C37 1.396(3) . ?
C37 C38 1.439(3) . ?
C38 C43 1.397(3) . ?
C38 C39 1.404(3) . ?
C39 C40 1.366(4) . ?
C40 C41 1.386(5) . ?
C41 C42 1.380(4) . ?
C42 C43 1.395(3) . ?
C44 C45 1.404(3) . ?
C44 C49 1.413(3) . ?
C45 C46 1.393(3) . ?
C45 C50 1.508(3) . ?
C46 C47 1.380(4) . ?
C47 C48 1.386(4) . ?
C47 C51 1.510(3) . ?
C48 C49 1.380(3) . ?
C49 C52 1.506(3) . ?
C53 C54 1.403(3) . ?
C53 C58 1.411(3) . ?
C54 C55 1.393(3) . ?
C54 C59 1.509(3) . ?
C55 C56 1.385(4) . ?
C56 C57 1.383(4) . ?
C56 C60 1.510(3) . ?
C57 C58 1.391(3) . ?
C58 C61 1.501(3) . ?

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
N1 B1 C22 120.56(16) . . ?
N1 B1 C13 117.47(17) . . ?
C22 B1 C13 121.96(17) . . ?
C1 N1 C12 105.90(15) . . ?
C1 N1 B1 128.70(16) . . ?
C12 N1 B1 124.81(16) . . ?
C2 O1 C31 118.9(2) . . ?
C6 C1 C2 119.61(17) . . ?
C6 C1 N1 110.32(17) . . ?
C2 C1 N1 129.65(17) . . ?
O1 C2 C3 124.23(19) . . ?
O1 C2 C1 117.68(17) . . ?
C3 C2 C1 117.95(19) . . ?
C2 C3 C4 121.4(2) . . ?
C5 C4 C3 121.2(2) . . ?
C4 C5 C6 118.0(2) . . ?
C5 C6 C1 121.49(19) . . ?
C5 C6 C7 131.69(19) . . ?
C1 C6 C7 106.79(17) . . ?
C8 C7 C12 120.50(19) . . ?
C8 C7 C6 132.39(19) . . ?
C12 C7 C6 107.12(17) . . ?
C9 C8 C7 119.1(2) . . ?
C8 C9 C10 120.4(2) . . ?
C11 C10 C9 121.7(2) . . ?
C10 C11 C12 118.2(2) . . ?
C11 C12 C7 120.03(18) . . ?
C11 C12 N1 130.00(18) . . ?
C7 C12 N1 109.83(17) . . ?
C18 C13 C14 118.26(18) . . ?
C18 C13 B1 122.86(17) . . ?
C14 C13 B1 118.75(16) . . ?
C15 C14 C13 119.74(18) . . ?
C15 C14 C19 117.60(18) . . ?
C13 C14 C19 122.65(18) . . ?
C16 C15 C14 122.00(19) . . ?
C15 C16 C17 118.20(19) . . ?
C15 C16 C20 120.2(2) . . ?
C17 C16 C20 121.6(2) . . ?
C18 C17 C16 121.69(19) . . ?
C17 C18 C13 120.05(19) . . ?
C17 C18 C21 118.47(19) . . ?
C13 C18 C21 121.45(19) . . ?
C23 C22 C27 118.19(17) . . ?
C23 C22 B1 120.45(17) . . ?
C27 C22 B1 121.35(16) . . ?
C24 C23 C22 120.24(18) . . ?
C24 C23 C28 117.92(17) . . ?
C22 C23 C28 121.83(18) . . ?
C25 C24 C23 121.65(19) . . ?
C26 C25 C24 118.09(19) . . ?
C26 C25 C29 120.7(2) . . ?
C24 C25 C29 121.2(2) . . ?
C25 C26 C27 122.16(19) . . ?
C26 C27 C22 119.65(17) . . ?
C26 C27 C30 118.49(18) . . ?
C22 C27 C30 121.79(18) . . ?
N2 B2 C44 118.06(17) . . ?
N2 B2 C53 119.84(16) . . ?
C44 B2 C53 122.07(17) . . ?
C32 N2 C43 105.69(16) . . ?
C32 N2 B2 128.00(16) . . ?
C43 N2 B2 124.67(16) . . ?
C33 O2 C62 118.68(19) . . ?
C37 C32 C33 120.21(18) . . ?
C37 C32 N2 110.58(17) . . ?
C33 C32 N2 128.68(18) . . ?
O2 C33 C34 124.69(19) . . ?
O2 C33 C32 117.44(17) . . ?
C34 C33 C32 117.8(2) . . ?
C33 C34 C35 121.0(2) . . ?
C36 C35 C34 121.6(2) . . ?
C35 C36 C37 118.1(2) . . ?
C36 C37 C32 120.9(2) . . ?
C36 C37 C38 132.6(2) . . ?
C32 C37 C38 106.47(18) . . ?
C43 C38 C39 119.9(2) . . ?
C43 C38 C37 107.73(18) . . ?
C39 C38 C37 132.3(2) . . ?
C40 C39 C38 118.8(3) . . ?
C39 C40 C41 120.9(2) . . ?
C42 C41 C40 121.7(2) . . ?
C41 C42 C43 117.8(2) . . ?
C42 C43 C38 120.9(2) . . ?
C42 C43 N2 129.6(2) . . ?
C38 C43 N2 109.45(18) . . ?
C45 C44 C49 117.98(18) . . ?
C45 C44 B2 122.77(17) . . ?
C49 C44 B2 119.15(17) . . ?
C46 C45 C44 120.0(2) . . ?
C46 C45 C50 118.2(2) . . ?
C44 C45 C50 121.73(19) . . ?
C47 C46 C45 121.9(2) . . ?
C46 C47 C48 118.04(19) . . ?
C46 C47 C51 121.9(3) . . ?
C48 C47 C51 120.1(3) . . ?
C49 C48 C47 121.9(2) . . ?
C48 C49 C44 120.2(2) . . ?
C48 C49 C52 118.2(2) . . ?
C44 C49 C52 121.53(18) . . ?
C54 C53 C58 118.07(18) . . ?
C54 C53 B2 122.31(18) . . ?
C58 C53 B2 119.51(18) . . ?
C55 C54 C53 120.2(2) . . ?
C55 C54 C59 118.2(2) . . ?
C53 C54 C59 121.55(19) . . ?
C56 C55 C54 121.6(2) . . ?
C57 C56 C55 118.2(2) . . ?
C57 C56 C60 120.9(3) . . ?
C55 C56 C60 120.9(3) . . ?
C56 C57 C58 121.6(2) . . ?
C57 C58 C53 120.2(2) . . ?
C57 C58 C61 117.5(2) . . ?
C53 C58 C61 122.28(19) . . ?

_refine_diff_density_max         0.319
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_CzBM-3
_database_code_depnum_ccdc_archive 'CCDC 1900691'
loop_
_audit_author_name
_audit_author_address
'Paramaguru Ganesan'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2019-03-03 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H34 B N O2'
_chemical_formula_weight         475.41

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      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                   10.1252(2)
_cell_length_b                   12.0493(3)
_cell_length_c                   12.2200(3)
_cell_angle_alpha                69.9551(8)
_cell_angle_beta                 72.3392(8)
_cell_angle_gamma                87.3201(9)
_cell_volume                     1331.81(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9760
_cell_measurement_theta_min      3.91
_cell_measurement_theta_max      75.00

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_F_000             508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.113
_exptl_absorpt_coefficient_mu    0.559
_shelx_estimated_absorpt_T_min   0.856
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6616
_exptl_absorpt_correction_T_max  0.7539
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8765
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.913
_diffrn_reflns_theta_max         74.994
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5443
_reflns_number_gt                4882
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0737P)²+0.2179P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5443
_refine_ls_number_parameters     333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1397
_refine_ls_wR_factor_gt          0.1332
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 B 0.73528(15) 0.30708(11) 0.38695(12) 0.0471(3) Uani 1 1 d . . . . .
N1 N 0.70441(11) 0.23032(9) 0.51410(9) 0.0504(2) Uani 1 1 d . . . . .
O1 O 1.00186(12) 0.19848(11) 0.41738(11) 0.0813(3) Uani 1 1 d . . . . .
O2 O 0.22446(15) 0.12437(14) 0.91019(11) 0.1046(5) Uani 1 1 d . . . . .
C1 C 0.79613(15) 0.17533(11) 0.58152(12) 0.0534(3) Uani 1 1 d . . . . .
C2 C 0.93770(16) 0.15750(12) 0.53963(14) 0.0623(3) Uani 1 1 d . . . . .
C3 C 1.00205(19) 0.09411(15) 0.62521(18) 0.0768(5) Uani 1 1 d . . . . .
H3 H 1.0968 0.0844 0.5994 0.092 Uiso 1 1 calc R U . . .
C4 C 0.9283(2) 0.04489(16) 0.74841(18) 0.0849(5) Uani 1 1 d . . . . .
H4 H 0.9746 0.0031 0.8036 0.102 Uiso 1 1 calc R U . . .
C5 C 0.7889(2) 0.05671(14) 0.79021(15) 0.0763(5) Uani 1 1 d . . . . .
H5 H 0.7396 0.0222 0.8727 0.092 Uiso 1 1 calc R U . . .
C6 C 0.72217(16) 0.12212(11) 0.70566(12) 0.0587(3) Uani 1 1 d . . . . .
C7 C 0.57885(16) 0.14522(11) 0.71842(11) 0.0554(3) Uani 1 1 d . . . . .
C8 C 0.46153(18) 0.11841(13) 0.82035(13) 0.0676(4) Uani 1 1 d . . . . .
H8 H 0.4682 0.0764 0.8979 0.081 Uiso 1 1 calc R U . . .
C9 C 0.33583(18) 0.15470(13) 0.80532(13) 0.0677(4) Uani 1 1 d . . . . .
C10 C 0.32614(16) 0.21768(13) 0.68877(13) 0.0618(3) Uani 1 1 d . . . . .
H10 H 0.2402 0.2417 0.6798 0.074 Uiso 1 1 calc R U . . .
C11 C 0.44241(14) 0.24502(12) 0.58633(12) 0.0556(3) Uani 1 1 d . . . . .
H11 H 0.4353 0.2875 0.5091 0.067 Uiso 1 1 calc R U . . .
C12 C 0.56960(14) 0.20781(10) 0.60107(11) 0.0500(3) Uani 1 1 d . . . . .
C13 C 1.1482(2) 0.1948(2) 0.3747(2) 0.1064(7) Uani 1 1 d . . . . .
H13A H 1.1909 0.2395 0.4079 0.160 Uiso 1 1 calc R U . . .
H13B H 1.1797 0.2282 0.2869 0.160 Uiso 1 1 calc R U . . .
H13C H 1.1729 0.1141 0.4002 0.160 Uiso 1 1 calc R U . . .
C14 C 0.1033(2) 0.1814(2) 0.90882(18) 0.0961(6) Uani 1 1 d . . . . .
H14A H 0.1228 0.2653 0.8834 0.144 Uiso 1 1 calc R U . . .
H14B H 0.0376 0.1541 0.9894 0.144 Uiso 1 1 calc R U . . .
H14C H 0.0652 0.1647 0.8527 0.144 Uiso 1 1 calc R U . . .
C15 C 0.86512(13) 0.39860(10) 0.32412(11) 0.0484(3) Uani 1 1 d . . . . .
C16 C 0.88282(13) 0.48181(11) 0.37731(12) 0.0519(3) Uani 1 1 d . . . . .
C17 C 0.99430(15) 0.56595(12) 0.31868(15) 0.0621(3) Uani 1 1 d . . . . .
H17 H 1.0041 0.6207 0.3544 0.075 Uiso 1 1 calc R U . . .
C18 C 1.09118(15) 0.57105(13) 0.20893(15) 0.0656(4) Uani 1 1 d . . . . .
C19 C 1.07292(15) 0.48962(13) 0.15696(14) 0.0628(3) Uani 1 1 d . . . . .
H19 H 1.1371 0.4916 0.0833 0.075 Uiso 1 1 calc R U . . .
C20 C 0.96221(14) 0.40522(12) 0.21098(12) 0.0548(3) Uani 1 1 d . . . . .
C21 C 0.78094(16) 0.48521(14) 0.49541(13) 0.0634(3) Uani 1 1 d . . . . .
H21A H 0.8082 0.5499 0.5145 0.095 Uiso 1 1 calc R U . . .
H21B H 0.7801 0.4122 0.5603 0.095 Uiso 1 1 calc R U . . .
H21C H 0.6897 0.4957 0.4865 0.095 Uiso 1 1 calc R U . . .
C22 C 1.2128(2) 0.66185(18) 0.1471(2) 0.0937(6) Uani 1 1 d . . . . .
H22A H 1.1857 0.7338 0.1625 0.140 Uiso 1 1 calc R U . . .
H22B H 1.2420 0.6772 0.0606 0.140 Uiso 1 1 calc R U . . .
H22C H 1.2882 0.6322 0.1790 0.140 Uiso 1 1 calc R U . . .
C23 C 0.95443(19) 0.31798(15) 0.14898(15) 0.0726(4) Uani 1 1 d . . . . .
H23A H 1.0325 0.3337 0.0763 0.109 Uiso 1 1 calc R U . . .
H23B H 0.8699 0.3258 0.1275 0.109 Uiso 1 1 calc R U . . .
H23C H 0.9559 0.2390 0.2037 0.109 Uiso 1 1 calc R U . . .
C24 C 0.63330(13) 0.29806(10) 0.31471(11) 0.0476(3) Uani 1 1 d . . . . .
C25 C 0.60989(14) 0.18800(11) 0.30409(13) 0.0565(3) Uani 1 1 d . . . . .
C26 C 0.53476(16) 0.18172(13) 0.22757(14) 0.0647(4) Uani 1 1 d . . . . .
H26 H 0.5213 0.1090 0.2205 0.078 Uiso 1 1 calc R U . . .
C27 C 0.47958(15) 0.27942(14) 0.16202(13) 0.0619(3) Uani 1 1 d . . . . .
C28 C 0.49865(15) 0.38587(13) 0.17576(12) 0.0585(3) Uani 1 1 d . . . . .
H28 H 0.4594 0.4521 0.1345 0.070 Uiso 1 1 calc R U . . .
C29 C 0.57496(13) 0.39735(11) 0.24954(11) 0.0505(3) Uani 1 1 d . . . . .
C30 C 0.6704(2) 0.07660(13) 0.36823(19) 0.0820(5) Uani 1 1 d . . . . .
H30A H 0.6573 0.0152 0.3384 0.123 Uiso 1 1 calc R U . . .
H30B H 0.6244 0.0519 0.4548 0.123 Uiso 1 1 calc R U . . .
H30C H 0.7678 0.0920 0.3523 0.123 Uiso 1 1 calc R U . . .
C31 C 0.4038(2) 0.2702(2) 0.07597(17) 0.0863(5) Uani 1 1 d . . . . .
H31A H 0.4701 0.2698 0.0009 0.129 Uiso 1 1 calc R U . . .
H31B H 0.3476 0.3366 0.0593 0.129 Uiso 1 1 calc R U . . .
H31C H 0.3455 0.1982 0.1131 0.129 Uiso 1 1 calc R U . . .
C32 C 0.58987(19) 0.51697(12) 0.25941(15) 0.0688(4) Uani 1 1 d . . . . .
H32A H 0.6804 0.5534 0.2090 0.103 Uiso 1 1 calc R U . . .
H32B H 0.5785 0.5079 0.3430 0.103 Uiso 1 1 calc R U . . .
H32C H 0.5203 0.5659 0.2325 0.103 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 N1 1.4541(16) . ?
B1 C15 1.5737(19) . ?
B1 C24 1.5770(18) . ?
N1 C1 1.4187(16) . ?
N1 C12 1.4223(17) . ?
O1 C2 1.3538(19) . ?
O1 C13 1.417(2) . ?
O2 C9 1.3740(19) . ?
O2 C14 1.380(2) . ?
C1 C6 1.4007(19) . ?
C1 C2 1.402(2) . ?
C2 C3 1.386(2) . ?
C3 C4 1.387(3) . ?
C4 C5 1.366(3) . ?
C5 C6 1.400(2) . ?
C6 C7 1.436(2) . ?
C7 C8 1.389(2) . ?
C7 C12 1.4027(17) . ?
C8 C9 1.371(2) . ?
C9 C10 1.397(2) . ?
C10 C11 1.386(2) . ?
C11 C12 1.3868(19) . ?
C15 C20 1.4112(18) . ?
C15 C16 1.4122(17) . ?
C16 C17 1.390(2) . ?
C16 C21 1.5106(19) . ?
C17 C18 1.384(2) . ?
C18 C19 1.384(2) . ?
C18 C22 1.510(2) . ?
C19 C20 1.387(2) . ?
C20 C23 1.508(2) . ?
C24 C29 1.4073(17) . ?
C24 C25 1.4134(17) . ?
C25 C26 1.394(2) . ?
C25 C30 1.511(2) . ?
C26 C27 1.380(2) . ?
C27 C28 1.379(2) . ?
C27 C31 1.512(2) . ?
C28 C29 1.3955(18) . ?
C29 C32 1.5051(19) . ?

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
N1 B1 C15 120.85(11) . . ?
N1 B1 C24 118.19(11) . . ?
C15 B1 C24 120.95(10) . . ?
C1 N1 C12 105.57(10) . . ?
C1 N1 B1 129.70(11) . . ?
C12 N1 B1 124.33(10) . . ?
C2 O1 C13 118.41(15) . . ?
C9 O2 C14 119.32(14) . . ?
C6 C1 C2 119.64(12) . . ?
C6 C1 N1 110.29(12) . . ?
C2 C1 N1 129.61(13) . . ?
O1 C2 C3 123.86(15) . . ?
O1 C2 C1 117.94(12) . . ?
C3 C2 C1 118.12(15) . . ?
C2 C3 C4 121.48(17) . . ?
C5 C4 C3 121.21(14) . . ?
C4 C5 C6 118.29(16) . . ?
C5 C6 C1 121.11(15) . . ?
C5 C6 C7 131.90(15) . . ?
C1 C6 C7 106.93(11) . . ?
C8 C7 C12 120.78(13) . . ?
C8 C7 C6 131.88(12) . . ?
C12 C7 C6 107.33(12) . . ?
C9 C8 C7 119.20(13) . . ?
C8 C9 O2 115.87(14) . . ?
C8 C9 C10 120.27(14) . . ?
O2 C9 C10 123.86(16) . . ?
C11 C10 C9 121.09(14) . . ?
C10 C11 C12 118.81(12) . . ?
C11 C12 C7 119.84(12) . . ?
C11 C12 N1 130.15(11) . . ?
C7 C12 N1 109.81(11) . . ?
C20 C15 C16 117.96(12) . . ?
C20 C15 B1 121.90(11) . . ?
C16 C15 B1 120.04(11) . . ?
C17 C16 C15 119.87(13) . . ?
C17 C16 C21 118.24(12) . . ?
C15 C16 C21 121.87(12) . . ?
C18 C17 C16 122.24(13) . . ?
C19 C18 C17 117.63(13) . . ?
C19 C18 C22 120.70(16) . . ?
C17 C18 C22 121.68(16) . . ?
C18 C19 C20 122.26(14) . . ?
C19 C20 C15 120.03(13) . . ?
C19 C20 C23 118.07(13) . . ?
C15 C20 C23 121.82(12) . . ?
C29 C24 C25 117.90(12) . . ?
C29 C24 B1 122.84(11) . . ?
C25 C24 B1 118.95(11) . . ?
C26 C25 C24 119.67(13) . . ?
C26 C25 C30 118.21(13) . . ?
C24 C25 C30 122.04(13) . . ?
C27 C26 C25 122.44(13) . . ?
C28 C27 C26 117.73(13) . . ?
C28 C27 C31 121.34(15) . . ?
C26 C27 C31 120.92(15) . . ?
C27 C28 C29 122.08(13) . . ?
C28 C29 C24 120.13(12) . . ?
C28 C29 C32 118.38(12) . . ?
C24 C29 C32 121.47(11) . . ?

_refine_diff_density_max         0.237
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.029

####################################################################### 
# 
# 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_CzPBM-3
_database_code_depnum_ccdc_archive 'CCDC 1900692'
loop_
_audit_author_name
_audit_author_address
'Paramaguru Ganesan'
;National Tsing Hua University
Taiwan
;
_audit_update_record             
;
2019-03-03 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H38 B N O2'
_chemical_formula_weight         551.50

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      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                   7.98520(10)
_cell_length_b                   17.0764(3)
_cell_length_c                   44.4829(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6065.62(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    19966
_cell_measurement_theta_min      3.98
_cell_measurement_theta_max      75.01

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.164
_exptl_absorpt_coefficient_mu    0.562
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5919
_exptl_absorpt_correction_T_max  0.7539
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29188
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         3.975
_diffrn_reflns_theta_max         74.985
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6214
_reflns_number_gt                5611
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0590P)²+2.1018P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6214
_refine_ls_number_parameters     387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1192
_refine_ls_wR_factor_gt          0.1136
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_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
N1 N 0.06774(14) -0.01271(6) 0.17831(2) 0.0342(2) Uani 1 1 d . . . . .
B1 B 0.37475(17) 0.14695(8) 0.07704(3) 0.0301(3) Uani 1 1 d . . . . .
O1 O -0.12705(14) 0.13061(6) 0.17159(2) 0.0480(3) Uani 1 1 d . . . . .
O2 O 0.17461(15) -0.30112(6) 0.23134(3) 0.0522(3) Uani 1 1 d . . . . .
C1 C 0.14395(16) 0.02432(7) 0.15300(3) 0.0325(3) Uani 1 1 d . . . . .
C2 C 0.05248(17) 0.03791(8) 0.12690(3) 0.0353(3) Uani 1 1 d . . . . .
H2 H -0.0619 0.0229 0.1258 0.042 Uiso 1 1 calc R U . . .
C3 C 0.12886(17) 0.07346(8) 0.10251(3) 0.0350(3) Uani 1 1 d . . . . .
H3 H 0.0665 0.0808 0.0845 0.042 Uiso 1 1 calc R U . . .
C4 C 0.29593(16) 0.09888(7) 0.10360(3) 0.0326(3) Uani 1 1 d . . . . .
C5 C 0.38460(16) 0.08373(8) 0.13016(3) 0.0358(3) Uani 1 1 d . . . . .
H5 H 0.4982 0.0998 0.1316 0.043 Uiso 1 1 calc R U . . .
C6 C 0.31129(17) 0.04591(8) 0.15437(3) 0.0360(3) Uani 1 1 d . . . . .
H6 H 0.3754 0.0348 0.1719 0.043 Uiso 1 1 calc R U . . .
C7 C -0.09378(16) 0.00145(8) 0.18938(3) 0.0333(3) Uani 1 1 d . . . . .
C8 C -0.19173(17) 0.06961(8) 0.18758(3) 0.0377(3) Uani 1 1 d . . . . .
C9 C -0.34296(18) 0.07065(9) 0.20295(3) 0.0435(3) Uani 1 1 d . . . . .
H9 H -0.4119 0.1159 0.2020 0.052 Uiso 1 1 calc R U . . .
C10 C -0.39563(18) 0.00613(10) 0.21991(3) 0.0472(3) Uani 1 1 d . . . . .
H10 H -0.5010 0.0080 0.2298 0.057 Uiso 1 1 calc R U . . .
C11 C -0.29847(17) -0.05981(9) 0.22255(3) 0.0418(3) Uani 1 1 d . . . . .
H11 H -0.3345 -0.1030 0.2344 0.050 Uiso 1 1 calc R U . . .
C12 C -0.14475(16) -0.06176(8) 0.20738(3) 0.0334(3) Uani 1 1 d . . . . .
C13 C -0.00891(16) -0.11743(7) 0.20742(2) 0.0318(3) Uani 1 1 d . . . . .
C14 C 0.01157(17) -0.19033(7) 0.22106(3) 0.0359(3) Uani 1 1 d . . . . .
H14 H -0.0758 -0.2126 0.2328 0.043 Uiso 1 1 calc R U . . .
C15 C 0.16144(19) -0.22964(8) 0.21720(3) 0.0384(3) Uani 1 1 d . . . . .
C16 C 0.29165(18) -0.19638(8) 0.20045(3) 0.0409(3) Uani 1 1 d . . . . .
H16 H 0.3947 -0.2237 0.1985 0.049 Uiso 1 1 calc R U . . .
C17 C 0.27207(18) -0.12392(8) 0.18664(3) 0.0382(3) Uani 1 1 d . . . . .
H17 H 0.3603 -0.1015 0.1752 0.046 Uiso 1 1 calc R U . . .
C18 C 0.12083(16) -0.08529(7) 0.19000(3) 0.0320(3) Uani 1 1 d . . . . .
C19 C -0.2154(2) 0.20264(9) 0.17210(4) 0.0593(4) Uani 1 1 d . . . . .
H19A H -0.3286 0.1947 0.1641 0.089 Uiso 1 1 calc R U . . .
H19B H -0.1563 0.2412 0.1597 0.089 Uiso 1 1 calc R U . . .
H19C H -0.2225 0.2218 0.1928 0.089 Uiso 1 1 calc R U . . .
C20 C 0.3092(2) -0.35067(9) 0.22261(4) 0.0513(4) Uani 1 1 d . . . . .
H20A H 0.3145 -0.3534 0.2006 0.077 Uiso 1 1 calc R U . . .
H20B H 0.2912 -0.4033 0.2308 0.077 Uiso 1 1 calc R U . . .
H20C H 0.4147 -0.3295 0.2304 0.077 Uiso 1 1 calc R U . . .
C21 C 0.50413(15) 0.21252(7) 0.08630(3) 0.0297(2) Uani 1 1 d . . . . .
C22 C 0.67159(16) 0.21244(7) 0.07630(3) 0.0333(3) Uani 1 1 d . . . . .
C23 C 0.78423(17) 0.26795(8) 0.08729(3) 0.0397(3) Uani 1 1 d . . . . .
H23 H 0.8971 0.2665 0.0805 0.048 Uiso 1 1 calc R U . . .
C24 C 0.73688(17) 0.32515(8) 0.10772(3) 0.0383(3) Uani 1 1 d . . . . .
C25 C 0.57167(17) 0.32603(7) 0.11708(3) 0.0364(3) Uani 1 1 d . . . . .
H25 H 0.5363 0.3652 0.1309 0.044 Uiso 1 1 calc R U . . .
C26 C 0.45580(16) 0.27135(7) 0.10692(3) 0.0335(3) Uani 1 1 d . . . . .
C27 C 0.73323(19) 0.15076(9) 0.05462(3) 0.0464(3) Uani 1 1 d . . . . .
H27A H 0.8411 0.1671 0.0462 0.070 Uiso 1 1 calc R U . . .
H27B H 0.6516 0.1443 0.0384 0.070 Uiso 1 1 calc R U . . .
H27C H 0.7470 0.1009 0.0653 0.070 Uiso 1 1 calc R U . . .
C28 C 0.8587(2) 0.38567(10) 0.11941(4) 0.0556(4) Uani 1 1 d . . . . .
H28A H 0.8451 0.4345 0.1081 0.083 Uiso 1 1 calc R U . . .
H28B H 0.9734 0.3663 0.1170 0.083 Uiso 1 1 calc R U . . .
H28C H 0.8364 0.3955 0.1407 0.083 Uiso 1 1 calc R U . . .
C29 C 0.27765(19) 0.27911(10) 0.11783(4) 0.0509(4) Uani 1 1 d . . . . .
H29A H 0.2648 0.2508 0.1369 0.076 Uiso 1 1 calc R U . . .
H29B H 0.2013 0.2570 0.1028 0.076 Uiso 1 1 calc R U . . .
H29C H 0.2511 0.3346 0.1209 0.076 Uiso 1 1 calc R U . . .
C30 C 0.31481(15) 0.12773(7) 0.04406(3) 0.0300(2) Uani 1 1 d . . . . .
C31 C 0.31977(17) 0.04967(7) 0.03330(3) 0.0334(3) Uani 1 1 d . . . . .
C32 C 0.25456(18) 0.03153(8) 0.00519(3) 0.0373(3) Uani 1 1 d . . . . .
H32 H 0.2611 -0.0209 -0.0018 0.045 Uiso 1 1 calc R U . . .
C33 C 0.18009(17) 0.08777(8) -0.01302(3) 0.0368(3) Uani 1 1 d . . . . .
C34 C 0.17770(17) 0.16423(8) -0.00274(3) 0.0359(3) Uani 1 1 d . . . . .
H34 H 0.1291 0.2036 -0.0150 0.043 Uiso 1 1 calc R U . . .
C35 C 0.24446(16) 0.18535(7) 0.02511(3) 0.0322(3) Uani 1 1 d . . . . .
C36 C 0.3978(2) -0.01610(8) 0.05126(3) 0.0440(3) Uani 1 1 d . . . . .
H36A H 0.3126 -0.0400 0.0642 0.066 Uiso 1 1 calc R U . . .
H36B H 0.4887 0.0048 0.0637 0.066 Uiso 1 1 calc R U . . .
H36C H 0.4426 -0.0557 0.0375 0.066 Uiso 1 1 calc R U . . .
C37 C 0.1054(2) 0.06580(9) -0.04302(3) 0.0471(3) Uani 1 1 d . . . . .
H37A H 0.0420 0.1103 -0.0510 0.071 Uiso 1 1 calc R U . . .
H37B H 0.0303 0.0209 -0.0405 0.071 Uiso 1 1 calc R U . . .
H37C H 0.1953 0.0520 -0.0570 0.071 Uiso 1 1 calc R U . . .
C38 C 0.2316(2) 0.27058(8) 0.03410(3) 0.0419(3) Uani 1 1 d . . . . .
H38A H 0.2510 0.3037 0.0165 0.063 Uiso 1 1 calc R U . . .
H38B H 0.3159 0.2822 0.0495 0.063 Uiso 1 1 calc R U . . .
H38C H 0.1197 0.2810 0.0422 0.063 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
N1 C7 1.4016(17) . ?
N1 C18 1.4095(16) . ?
N1 C1 1.4274(15) . ?
B1 C4 1.5700(17) . ?
B1 C30 1.5776(17) . ?
B1 C21 1.5782(18) . ?
O1 C8 1.3632(16) . ?
O1 C19 1.4183(18) . ?
O2 C15 1.3769(16) . ?
O2 C20 1.4219(19) . ?
C1 C6 1.3875(18) . ?
C1 C2 1.3914(18) . ?
C2 C3 1.3846(17) . ?
C3 C4 1.4038(18) . ?
C4 C5 1.4015(17) . ?
C5 C6 1.3857(17) . ?
C7 C12 1.4042(17) . ?
C7 C8 1.4045(19) . ?
C8 C9 1.388(2) . ?
C9 C10 1.400(2) . ?
C10 C11 1.373(2) . ?
C11 C12 1.4011(18) . ?
C12 C13 1.4424(18) . ?
C13 C14 1.3945(17) . ?
C13 C18 1.4052(17) . ?
C14 C15 1.383(2) . ?
C15 C16 1.400(2) . ?
C16 C17 1.3901(19) . ?
C17 C18 1.3843(19) . ?
C21 C22 1.4092(17) . ?
C21 C26 1.4139(17) . ?
C22 C23 1.3952(19) . ?
C22 C27 1.5106(18) . ?
C23 C24 1.387(2) . ?
C24 C25 1.3834(19) . ?
C24 C28 1.5113(19) . ?
C25 C26 1.3900(18) . ?
C26 C29 1.5090(19) . ?
C30 C35 1.4124(17) . ?
C30 C31 1.4169(17) . ?
C31 C32 1.3896(18) . ?
C31 C36 1.5126(18) . ?
C32 C33 1.3900(19) . ?
C33 C34 1.3836(19) . ?
C33 C37 1.5093(18) . ?
C34 C35 1.3960(18) . ?
C35 C38 1.5127(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
C7 N1 C18 107.38(10) . . ?
C7 N1 C1 126.37(11) . . ?
C18 N1 C1 123.53(11) . . ?
C4 B1 C30 117.99(11) . . ?
C4 B1 C21 115.92(10) . . ?
C30 B1 C21 126.07(10) . . ?
C8 O1 C19 117.76(12) . . ?
C15 O2 C20 117.42(12) . . ?
C6 C1 C2 119.86(11) . . ?
C6 C1 N1 119.58(11) . . ?
C2 C1 N1 120.56(11) . . ?
C3 C2 C1 119.73(12) . . ?
C2 C3 C4 121.81(12) . . ?
C5 C4 C3 116.88(11) . . ?
C5 C4 B1 121.89(11) . . ?
C3 C4 B1 121.11(11) . . ?
C6 C5 C4 121.87(12) . . ?
C5 C6 C1 119.77(12) . . ?
N1 C7 C12 109.54(11) . . ?
N1 C7 C8 129.45(12) . . ?
C12 C7 C8 120.53(12) . . ?
O1 C8 C9 125.24(13) . . ?
O1 C8 C7 116.87(12) . . ?
C9 C8 C7 117.85(12) . . ?
C8 C9 C10 121.11(14) . . ?
C11 C10 C9 121.47(13) . . ?
C10 C11 C12 118.26(13) . . ?
C11 C12 C7 120.68(13) . . ?
C11 C12 C13 132.37(12) . . ?
C7 C12 C13 106.82(11) . . ?
C14 C13 C18 120.14(12) . . ?
C14 C13 C12 132.62(12) . . ?
C18 C13 C12 107.24(11) . . ?
C15 C14 C13 118.74(12) . . ?
O2 C15 C14 116.08(12) . . ?
O2 C15 C16 123.10(13) . . ?
C14 C15 C16 120.79(12) . . ?
C17 C16 C15 120.86(13) . . ?
C18 C17 C16 118.33(12) . . ?
C17 C18 C13 121.11(12) . . ?
C17 C18 N1 129.91(11) . . ?
C13 C18 N1 108.98(11) . . ?
C22 C21 C26 117.67(11) . . ?
C22 C21 B1 122.56(11) . . ?
C26 C21 B1 119.65(11) . . ?
C23 C22 C21 120.04(12) . . ?
C23 C22 C27 119.16(12) . . ?
C21 C22 C27 120.76(12) . . ?
C24 C23 C22 122.17(12) . . ?
C25 C24 C23 117.69(12) . . ?
C25 C24 C28 120.18(13) . . ?
C23 C24 C28 122.12(13) . . ?
C24 C25 C26 121.99(12) . . ?
C25 C26 C21 120.43(12) . . ?
C25 C26 C29 117.64(12) . . ?
C21 C26 C29 121.90(12) . . ?
C35 C30 C31 117.70(11) . . ?
C35 C30 B1 122.07(11) . . ?
C31 C30 B1 120.09(11) . . ?
C32 C31 C30 120.22(11) . . ?
C32 C31 C36 117.65(11) . . ?
C30 C31 C36 122.12(11) . . ?
C31 C32 C33 122.05(12) . . ?
C34 C33 C32 117.74(12) . . ?
C34 C33 C37 121.42(13) . . ?
C32 C33 C37 120.84(12) . . ?
C33 C34 C35 122.12(12) . . ?
C34 C35 C30 120.11(11) . . ?
C34 C35 C38 117.21(11) . . ?
C30 C35 C38 122.64(11) . . ?

_refine_diff_density_max         0.270
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.035

