# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_20190119_2_0m
_database_code_depnum_ccdc_archive 'CCDC 1994991'
loop_
_audit_author_name
_audit_author_address
'Sarvendra Kumar'
;Soochow university
China
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;
_audit_creation_date             2020-04-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C49 H42 B N'
_chemical_formula_sum            'C49 H42 B N'
_chemical_formula_weight         655.71
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           ' P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   10.3226(4)
_cell_length_b                   13.8391(5)
_cell_length_c                   25.9787(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3711.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.84
_cell_measurement_theta_min      2.46
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.977
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.1734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392.5194
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.2018
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            196235
_diffrn_reflns_theta_full        26.4988
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.46
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         1.000
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              32
_reflns_limit_l_min              -32
_reflns_number_gt                4609
_reflns_number_total             7693
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.3157
_refine_diff_density_min         -0.3174
_refine_diff_density_rms         0.0744
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0(6)
_refine_ls_d_res_high            0.7965
_refine_ls_d_res_low             8.2743
_refine_ls_goodness_of_fit_ref   1.0598
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    72
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7693
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0571
_refine_ls_restrained_S_all      1.0598
_refine_ls_shift/su_max          0.0538
_refine_ls_shift/su_mean         0.0053
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0634P)²+0.1590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1321
_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:
 C17(H17), C11(H11), C27(H27), C16(H16), C29(H29), C10(H10), C21(H21), C9(H9),
 C23(H23), C37(H37), C8(H8), C15(H15), C3(H3), C40(H40), C35(H35), C34(H34),
 C4(H4), C5(H5), C39(H39), C33(H33), C41(H41), C36(H36), C42(H42), C43(H43)
2.b Idealised Me refined as rotating group:
 C46(H46a,H46b,H46c), C49(H49a,H49b,H49c), C47(H47a,H47b,H47c), C44(H44a,H44b,
 H44c), C45(H45a,H45b,H45c), C48(H48a,H48b,H48c)
;
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_refinement_flags_posn
N1 N 0.54483(19) 0.59410(13) 0.06779(7) 0.0397(5) Uani 1.000000 .
C31 C 0.6200(3) 0.39572(16) 0.05953(9) 0.0476(7) Uani 1.000000 .
C12 C 0.4790(2) 0.68245(16) 0.05991(9) 0.0395(6) Uani 1.000000 .
C1 C 0.4509(3) 0.52182(17) 0.06721(9) 0.0433(6) Uani 1.000000 .
C30 C 0.8734(3) 0.85456(18) 0.13590(9) 0.0469(6) Uani 1.000000 .
C2 C 0.4792(3) 0.42430(18) 0.06762(10) 0.0503(7) Uani 1.000000 .
C19 C 0.5477(2) 0.71904(17) 0.17392(9) 0.0420(6) Uani 1.000000 .
C24 C 0.4666(3) 0.80134(18) 0.17319(10) 0.0487(7) Uani 1.000000 .
C13 C 0.6665(2) 0.57126(17) 0.08884(8) 0.0384(6) Uani 1.000000 .
C6 C 0.3270(3) 0.56104(19) 0.06408(9) 0.0485(7) Uani 1.000000 .
C25 C 0.7893(2) 0.80514(17) 0.17006(9) 0.0452(6) Uani 1.000000 .
C20 C 0.4947(3) 0.63216(18) 0.19300(9) 0.0465(7) Uani 1.000000 .
C18 C 0.7056(3) 0.47380(17) 0.08472(9) 0.0450(6) Uani 1.000000 .
C38 C 0.6451(3) 0.29629(17) 0.08428(10) 0.0571(8) Uani 1.000000 .
C7 C 0.3449(3) 0.66361(19) 0.05850(9) 0.0458(6) Uani 1.000000 .
C17 C 0.8277(3) 0.4490(2) 0.10447(10) 0.0562(7) Uani 1.000000 .
H17 H 0.8545(3) 0.3849(2) 0.10288(10) 0.0675(9) Uiso 1.000000 R
C11 C 0.5280(3) 0.77230(18) 0.04886(9) 0.0488(7) Uani 1.000000 .
H11 H 0.6168(3) 0.78353(18) 0.04832(9) 0.0585(8) Uiso 1.000000 R
C14 C 0.7402(2) 0.63887(17) 0.11753(9) 0.0423(6) Uani 1.000000 .
C27 C 0.8943(3) 0.8921(2) 0.23972(11) 0.0650(8) Uani 1.000000 .
H27 H 0.9005(3) 0.9054(2) 0.27472(11) 0.0780(10) Uiso 1.000000 R
C32 C 0.6512(3) 0.39240(16) 0.00114(10) 0.0537(7) Uani 1.000000 .
C16 C 0.9089(3) 0.5163(2) 0.12605(10) 0.0574(7) Uani 1.000000 .
H16 H 0.9924(3) 0.4995(2) 0.13603(10) 0.0689(9) Uiso 1.000000 R
C26 C 0.8023(3) 0.8267(2) 0.22359(10) 0.0551(7) Uani 1.000000 .
C29 C 0.9640(3) 0.9201(2) 0.15482(11) 0.0582(7) Uani 1.000000 .
H29 H 1.0172(3) 0.9523(2) 0.13154(11) 0.0698(9) Uiso 1.000000 R
C10 C 0.4407(3) 0.8455(2) 0.03857(11) 0.0613(8) Uani 1.000000 .
H10 H 0.4715(3) 0.9068(2) 0.03049(11) 0.0736(9) Uiso 1.000000 R
C21 C 0.3653(3) 0.6273(2) 0.20545(10) 0.0593(7) Uani 1.000000 .
H21 H 0.3318(3) 0.5688(2) 0.21710(10) 0.0711(9) Uiso 1.000000 R
C9 C 0.3096(3) 0.8296(2) 0.04001(12) 0.0687(9) Uani 1.000000 .
H9 H 0.2533(3) 0.8810(2) 0.03411(12) 0.0824(10) Uiso 1.000000 R
C22 C 0.2839(3) 0.7049(3) 0.20138(13) 0.0720(9) Uani 1.000000 .
C23 C 0.3377(3) 0.7921(2) 0.18619(11) 0.0637(8) Uani 1.000000 .
H23 H 0.2848(3) 0.8464(2) 0.18469(11) 0.0764(10) Uiso 1.000000 R
C37 C 0.7747(3) 0.40910(18) -0.01681(11) 0.0675(9) Uani 1.000000 .
H37 H 0.8388(3) 0.42784(18) 0.00627(11) 0.0810(10) Uiso 1.000000 R
C8 C 0.2595(3) 0.7398(2) 0.04996(10) 0.0595(8) Uani 1.000000 .
H8 H 0.1704(3) 0.7299(2) 0.05099(10) 0.0714(9) Uiso 1.000000 R
C28 C 0.9783(3) 0.9391(2) 0.20628(12) 0.0640(8) Uani 1.000000 .
C15 C 0.8642(3) 0.6088(2) 0.13257(10) 0.0528(7) Uani 1.000000 .
H15 H 0.9190(3) 0.6539(2) 0.14776(10) 0.0634(8) Uiso 1.000000 R
C3 C 0.3718(4) 0.3637(2) 0.06996(11) 0.0693(9) Uani 1.000000 .
H3 H 0.3839(4) 0.2972(2) 0.07238(11) 0.0831(10) Uiso 1.000000 R
C40 C 0.7157(4) 0.1309(2) 0.08209(16) 0.0848(11) Uani 1.000000 .
H40 H 0.7482(4) 0.0789(2) 0.06348(16) 0.1018(13) Uiso 1.000000 R
C35 C 0.7135(5) 0.3720(3) -0.10291(14) 0.0928(13) Uani 1.000000 .
H35 H 0.7343(5) 0.3643(3) -0.13751(14) 0.1113(16) Uiso 1.000000 R
C34 C 0.5887(5) 0.3562(3) -0.08616(14) 0.1005(13) Uani 1.000000 .
H34 H 0.5243(5) 0.3386(3) -0.10938(14) 0.1206(16) Uiso 1.000000 R
C4 C 0.2470(4) 0.4008(3) 0.06875(13) 0.0790(10) Uani 1.000000 .
H4 H 0.1773(4) 0.3583(3) 0.07076(13) 0.0948(12) Uiso 1.000000 R
C5 C 0.2228(3) 0.4979(2) 0.06470(11) 0.0661(8) Uani 1.000000 .
H5 H 0.1383(3) 0.5209(2) 0.06241(11) 0.0793(10) Uiso 1.000000 R
C39 C 0.6935(3) 0.21855(19) 0.05809(12) 0.0643(8) Uani 1.000000 .
H39 H 0.7121(3) 0.22480(19) 0.02321(12) 0.0772(10) Uiso 1.000000 R
C33 C 0.5597(4) 0.3669(2) -0.03394(12) 0.0783(10) Uani 1.000000 .
H33 H 0.4753(4) 0.3562(2) -0.02285(12) 0.0939(11) Uiso 1.000000 R
C41 C 0.6893(4) 0.1214(3) 0.13344(18) 0.0952(12) Uani 1.000000 .
H41 H 0.7061(4) 0.0633(3) 0.15005(18) 0.1142(14) Uiso 1.000000 R
C36 C 0.8060(4) 0.3986(2) -0.06869(13) 0.0838(11) Uani 1.000000 .
H36 H 0.8903(4) 0.4099(2) -0.07983(13) 0.1005(14) Uiso 1.000000 R
C42 C 0.6385(5) 0.1968(3) 0.16029(15) 0.1041(13) Uani 1.000000 .
H42 H 0.6186(5) 0.1898(3) 0.19501(15) 0.1250(16) Uiso 1.000000 R
C43 C 0.6166(4) 0.2838(2) 0.13581(12) 0.0901(11) Uani 1.000000 .
H43 H 0.5818(4) 0.3350(2) 0.15438(12) 0.1081(14) Uiso 1.000000 R
B2 B 0.6894(3) 0.7254(2) 0.15220(10) 0.0426(7) Uani 1.000000 .
C46 C 0.8683(3) 0.8429(2) 0.07865(10) 0.0682(9) Uani 1.000000 .
H46a H 0.8002(13) 0.8825(11) 0.06491(13) 0.1023(13) Uiso 1.000000 GR
H46b H 0.9496(7) 0.8623(14) 0.06399(12) 0.1023(13) Uiso 1.000000 GR
H46c H 0.852(2) 0.7765(3) 0.07032(10) 0.1023(13) Uiso 1.000000 GR
C49 C 0.5149(3) 0.90082(18) 0.16013(11) 0.0637(8) Uani 1.000000 .
H49a H 0.5600(16) 0.9273(6) 0.1892(3) 0.0955(12) Uiso 1.000000 GR
H49b H 0.5727(15) 0.8971(3) 0.1313(5) 0.0955(12) Uiso 1.000000 GR
H49c H 0.4428(3) 0.9416(4) 0.1516(7) 0.0955(12) Uiso 1.000000 GR
C47 C 0.5748(3) 0.54368(19) 0.20507(12) 0.0689(9) Uani 1.000000 .
H47a H 0.5681(15) 0.5291(9) 0.24110(18) 0.1033(13) Uiso 1.000000 GR
H47b H 0.5436(12) 0.4899(4) 0.1853(6) 0.1033(13) Uiso 1.000000 GR
H47c H 0.6638(4) 0.5559(5) 0.1965(7) 0.1033(13) Uiso 1.000000 GR
C44 C 0.7215(3) 0.7782(2) 0.26456(10) 0.0812(10) Uani 1.000000 .
H44a H 0.7560(14) 0.7935(13) 0.29790(11) 0.1218(15) Uiso 1.000000 GR
H44b H 0.6337(6) 0.8008(12) 0.2623(6) 0.1218(15) Uiso 1.000000 GR
H44c H 0.7234(18) 0.7095(3) 0.2596(5) 0.1218(15) Uiso 1.000000 GR
C45 C 1.0814(3) 1.0072(3) 0.22515(14) 0.0967(12) Uani 1.000000 .
H45a H 1.1597(8) 0.9968(13) 0.2060(7) 0.1450(18) Uiso 1.000000 GR
H45b H 1.0529(11) 1.0727(3) 0.2204(9) 0.1450(18) Uiso 1.000000 GR
H45c H 1.0973(19) 0.9957(13) 0.2610(3) 0.1450(18) Uiso 1.000000 GR
C48 C 0.1424(3) 0.6966(4) 0.2164(2) 0.1358(17) Uani 1.000000 .
H48a H 0.1320(6) 0.715(3) 0.2518(5) 0.204(3) Uiso 1.000000 GR
H48b H 0.0914(5) 0.739(2) 0.1950(10) 0.204(3) Uiso 1.000000 GR
H48c H 0.1141(10) 0.6310(7) 0.2118(14) 0.204(3) Uiso 1.000000 GR


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 C12 1.414(3) . ?
N1 C1 1.393(3) . ?
N1 C13 1.406(3) . ?
C31 C2 1.521(4) . ?
C31 C18 1.541(4) . ?
C31 C38 1.541(3) . ?
C31 C32 1.551(3) . ?
C12 C7 1.409(3) . ?
C12 C11 1.373(3) . ?
C1 C2 1.381(4) . ?
C1 C6 1.392(4) . ?
C30 C25 1.417(3) . ?
C30 C29 1.393(3) . ?
C30 C46 1.497(3) . ?
C2 C3 1.392(4) . ?
C19 C24 1.414(3) . ?
C19 C20 1.411(3) . ?
C19 B2 1.570(4) . ?
C24 C23 1.379(4) . ?
C24 C49 1.503(4) . ?
C13 C18 1.412(3) . ?
C13 C14 1.417(3) . ?
C6 C7 1.439(4) . ?
C6 C5 1.386(4) . ?
C25 C26 1.428(4) . ?
C25 B2 1.581(4) . ?
C20 C21 1.376(4) . ?
C20 C47 1.511(4) . ?
C18 C17 1.404(4) . ?
C38 C39 1.368(4) . ?
C38 C43 1.381(4) . ?
C7 C8 1.392(4) . ?
C17 C16 1.372(4) . ?
C11 C10 1.381(4) . ?
C14 C15 1.402(4) . ?
C14 B2 1.587(4) . ?
C27 C26 1.378(4) . ?
C27 C28 1.389(4) . ?
C32 C37 1.377(4) . ?
C32 C33 1.359(4) . ?
C16 C15 1.371(4) . ?
C26 C44 1.509(4) . ?
C29 C28 1.371(4) . ?
C10 C9 1.372(4) . ?
C21 C22 1.368(4) . ?
C9 C8 1.371(4) . ?
C22 C23 1.385(4) . ?
C22 C48 1.517(5) . ?
C37 C36 1.394(4) . ?
C28 C45 1.504(4) . ?
C3 C4 1.387(5) . ?
C40 C39 1.383(4) . ?
C40 C41 1.368(5) . ?
C35 C34 1.378(5) . ?
C35 C36 1.356(5) . ?
C34 C33 1.397(5) . ?
C4 C5 1.371(5) . ?
C41 C42 1.360(5) . ?
C42 C43 1.379(5) . ?

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
C1 N1 C12 106.57(19) . . ?
C13 N1 C12 132.85(19) . . ?
C13 N1 C1 117.67(18) . . ?
C18 C31 C2 107.86(19) . . ?
C38 C31 C2 109.6(2) . . ?
C38 C31 C18 110.6(2) . . ?
C32 C31 C2 109.9(2) . . ?
C32 C31 C18 108.5(2) . . ?
C32 C31 C38 110.29(19) . . ?
C7 C12 N1 108.4(2) . . ?
C11 C12 N1 129.6(2) . . ?
C11 C12 C7 121.6(2) . . ?
C2 C1 N1 123.7(2) . . ?
C6 C1 N1 111.1(2) . . ?
C6 C1 C2 125.2(2) . . ?
C29 C30 C25 120.3(2) . . ?
C46 C30 C25 123.3(2) . . ?
C46 C30 C29 116.4(2) . . ?
C1 C2 C31 117.1(2) . . ?
C3 C2 C31 127.6(2) . . ?
C3 C2 C1 114.9(3) . . ?
C20 C19 C24 117.5(2) . . ?
B2 C19 C24 120.1(2) . . ?
B2 C19 C20 122.4(2) . . ?
C23 C24 C19 119.6(3) . . ?
C49 C24 C19 123.0(2) . . ?
C49 C24 C23 117.4(3) . . ?
C18 C13 N1 116.2(2) . . ?
C14 C13 N1 122.4(2) . . ?
C14 C13 C18 121.1(2) . . ?
C7 C6 C1 105.8(2) . . ?
C5 C6 C1 117.8(2) . . ?
C5 C6 C7 136.3(3) . . ?
C26 C25 C30 116.8(2) . . ?
B2 C25 C30 123.6(2) . . ?
B2 C25 C26 119.5(2) . . ?
C21 C20 C19 120.1(3) . . ?
C47 C20 C19 123.4(2) . . ?
C47 C20 C21 116.3(3) . . ?
C13 C18 C31 122.5(2) . . ?
C17 C18 C31 119.9(2) . . ?
C17 C18 C13 117.5(2) . . ?
C39 C38 C31 123.8(2) . . ?
C43 C38 C31 118.7(2) . . ?
C43 C38 C39 117.5(3) . . ?
C6 C7 C12 107.8(2) . . ?
C8 C7 C12 119.1(2) . . ?
C8 C7 C6 133.0(3) . . ?
C16 C17 C18 122.1(3) . . ?
C10 C11 C12 117.7(3) . . ?
C15 C14 C13 116.1(2) . . ?
B2 C14 C13 128.2(2) . . ?
B2 C14 C15 111.6(2) . . ?
C28 C27 C26 123.2(3) . . ?
C37 C32 C31 121.2(3) . . ?
C33 C32 C31 121.3(3) . . ?
C33 C32 C37 117.4(3) . . ?
C15 C16 C17 118.6(3) . . ?
C27 C26 C25 119.9(2) . . ?
C44 C26 C25 122.8(2) . . ?
C44 C26 C27 117.3(2) . . ?
C28 C29 C30 122.8(3) . . ?
C9 C10 C11 121.4(3) . . ?
C22 C21 C20 122.6(3) . . ?
C8 C9 C10 121.5(3) . . ?
C23 C22 C21 117.4(3) . . ?
C48 C22 C21 120.7(3) . . ?
C48 C22 C23 121.7(3) . . ?
C22 C23 C24 122.5(3) . . ?
C36 C37 C32 121.7(3) . . ?
C9 C8 C7 118.6(3) . . ?
C29 C28 C27 117.0(3) . . ?
C45 C28 C27 122.1(3) . . ?
C45 C28 C29 120.9(3) . . ?
C16 C15 C14 123.4(3) . . ?
C4 C3 C2 121.1(3) . . ?
C41 C40 C39 119.4(3) . . ?
C36 C35 C34 119.7(3) . . ?
C33 C34 C35 119.3(4) . . ?
C5 C4 C3 122.2(3) . . ?
C4 C5 C6 118.5(3) . . ?
C40 C39 C38 121.7(3) . . ?
C34 C33 C32 122.0(4) . . ?
C42 C41 C40 120.2(3) . . ?
C35 C36 C37 119.9(4) . . ?
C43 C42 C41 119.7(3) . . ?
C42 C43 C38 121.4(3) . . ?
C25 B2 C19 122.8(2) . . ?
C14 B2 C19 118.0(2) . . ?
C14 B2 C25 118.6(2) . . ?


_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_22019710czb_0m
_database_code_depnum_ccdc_archive 'CCDC 1994992'
loop_
_audit_author_name
_audit_author_address
'Sarvendra Kumar'
;Soochow university
China
;
_audit_update_record             
;
2020-04-06 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT410_22019710czb_0m      
;
PROBLEM: Short Intra H...H Contact  H2       ..H28      .       1.91 Ang.
RESPONSE: due to distortion
;
# Added during the CSD deposition process: Monday 06 April 2020 02:50 AM
# end Validation Reply Form

_audit_creation_date             2019-06-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H42 B N'
_chemical_formula_sum            'C49 H42 B N'
_chemical_formula_weight         655.64
_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/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                   8.9930(4)
_cell_length_b                   14.8759(7)
_cell_length_c                   27.3786(15)
_cell_angle_alpha                90
_cell_angle_beta                 98.882(2)
_cell_angle_gamma                90
_cell_volume                     3618.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6762
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.034
_cell_measurement_theta_min      2.671
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1115 before and 0.0691 after correction. The Ratio of minimum to maximum transmission is 0.8153. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            36945
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.429
_diffrn_reflns_theta_min         2.292
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.985
_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                4814
_reflns_number_total             7334
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.026
_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)+(0.0592P)²+1.5474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1449
_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:
 C29(H29), C31(H31), C21(H21), C12(H12), C25(H25), C36(H36), C28(H28),
 C24(H24), C10(H10), C15(H15), C23(H23), C22(H22), C34(H34), C5(H5), C11(H11),
 C19(H19), C42(H42), C16(H16), C2(H2), C44(H44), C17(H17), C4(H4), C18(H18),
 C3(H3)
2.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C32(H32A,H32B,H32C), C47(H47A,H47B,H47C), C40(H40A,H40B,
 H40C), C37(H37A,H37B,H37C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.56740(19) 0.48920(11) 0.41447(6) 0.0217(4) Uani 1 1 d . . . . .
C7 C 0.6753(2) 0.35486(14) 0.39773(8) 0.0227(5) Uani 1 1 d . . . . .
C8 C 0.6823(2) 0.44840(14) 0.39353(8) 0.0214(5) Uani 1 1 d . . . . .
C26 C 0.6274(2) 0.62914(14) 0.37636(8) 0.0203(4) Uani 1 1 d . . . . .
C20 C 0.9001(2) 0.63757(14) 0.40883(8) 0.0216(5) Uani 1 1 d . . . . .
C39 C 0.2885(2) 0.90931(14) 0.37618(8) 0.0232(5) Uani 1 1 d . . . . .
C30 C 0.4474(2) 0.75519(14) 0.36939(8) 0.0223(5) Uani 1 1 d . . . . .
C008 C 0.1555(2) 0.94321(14) 0.34846(8) 0.0244(5) Uani 1 1 d . . . . .
C9 C 0.7875(2) 0.49311(14) 0.37068(8) 0.0225(5) Uani 1 1 d . . . . .
C13 C 0.7838(2) 0.59542(13) 0.36760(8) 0.0213(5) Uani 1 1 d . . . . .
C27 C 0.5303(2) 0.57937(13) 0.40189(8) 0.0211(5) Uani 1 1 d . . . . .
C14 C 0.8133(2) 0.62230(14) 0.31556(8) 0.0219(5) Uani 1 1 d . . . . .
C29 C 0.3575(2) 0.70442(14) 0.39669(8) 0.0249(5) Uani 1 1 d . . . . .
H29 H 0.267611 0.730018 0.404778 0.030 Uiso 1 1 calc R . . . .
C31 C 0.5795(2) 0.71413(14) 0.35983(8) 0.0217(5) Uani 1 1 d . . . . .
H31 H 0.640994 0.746595 0.340698 0.026 Uiso 1 1 calc R . . . .
C46 C 0.4861(2) 0.89161(14) 0.30850(8) 0.0236(5) Uani 1 1 d . . . . .
C6 C 0.5456(2) 0.33615(14) 0.42158(8) 0.0241(5) Uani 1 1 d . . . . .
C21 C 0.9177(2) 0.73091(15) 0.41155(8) 0.0255(5) Uani 1 1 d . . . . .
H21 H 0.859786 0.767628 0.387326 0.031 Uiso 1 1 calc R . . . .
C12 C 0.7841(2) 0.30291(15) 0.38000(8) 0.0267(5) Uani 1 1 d . . . . .
H12 H 0.783269 0.239264 0.382807 0.032 Uiso 1 1 calc R . . . .
C1 C 0.4820(2) 0.41949(14) 0.43224(8) 0.0237(5) Uani 1 1 d . . . . .
C35 C 0.0941(2) 1.02363(15) 0.42008(9) 0.0271(5) Uani 1 1 d . . . . .
C25 C 0.9873(2) 0.58606(15) 0.44479(8) 0.0258(5) Uani 1 1 d . . . . .
H25 H 0.979307 0.522395 0.443518 0.031 Uiso 1 1 calc R . . . .
C36 C 0.0598(2) 0.99837(14) 0.37088(9) 0.0274(5) Uani 1 1 d . . . . .
H36 H -0.031130 1.019088 0.351906 0.033 Uiso 1 1 calc R . . . .
C28 C 0.3969(2) 0.61801(14) 0.41205(8) 0.0252(5) Uani 1 1 d . . . . .
H28 H 0.332558 0.584537 0.429700 0.030 Uiso 1 1 calc R . . . .
C24 C 1.0860(2) 0.62628(15) 0.48260(8) 0.0273(5) Uani 1 1 d . . . . .
H24 H 1.143379 0.589917 0.507128 0.033 Uiso 1 1 calc R . . . .
C10 C 0.8937(2) 0.43916(15) 0.35288(8) 0.0274(5) Uani 1 1 d . . . . .
H10 H 0.968097 0.466541 0.336681 0.033 Uiso 1 1 calc R . . . .
C45 C 0.4781(2) 0.84710(15) 0.26270(8) 0.0267(5) Uani 1 1 d . . . . .
C15 C 0.7012(3) 0.60485(15) 0.27522(8) 0.0279(5) Uani 1 1 d . . . . .
H15 H 0.609363 0.577991 0.280718 0.034 Uiso 1 1 calc R . . . .
C23 C 1.1015(2) 0.71867(15) 0.48480(8) 0.0277(5) Uani 1 1 d . . . . .
H23 H 1.168821 0.745986 0.510712 0.033 Uiso 1 1 calc R . . . .
C33 C 0.3183(2) 0.93049(14) 0.42700(8) 0.0254(5) Uani 1 1 d . . . . .
C22 C 1.0175(2) 0.77101(15) 0.44874(8) 0.0263(5) Uani 1 1 d . . . . .
H22 H 1.028426 0.834532 0.449558 0.032 Uiso 1 1 calc R . . . .
C41 C 0.5776(2) 0.96950(15) 0.31612(9) 0.0270(5) Uani 1 1 d . . . . .
C34 C 0.2233(2) 0.98837(14) 0.44768(9) 0.0268(5) Uani 1 1 d . . . . .
H34 H 0.247681 1.004121 0.481601 0.032 Uiso 1 1 calc R . . . .
C5 C 0.4801(3) 0.25600(15) 0.43357(9) 0.0294(5) Uani 1 1 d . . . . .
H5 H 0.521253 0.199928 0.425803 0.035 Uiso 1 1 calc R . . . .
C11 C 0.8935(3) 0.34581(15) 0.35824(9) 0.0295(5) Uani 1 1 d . . . . .
H11 H 0.969904 0.311211 0.346734 0.035 Uiso 1 1 calc R . . . .
C19 C 0.9480(3) 0.65820(15) 0.30583(9) 0.0289(5) Uani 1 1 d . . . . .
H19 H 1.027086 0.669385 0.332404 0.035 Uiso 1 1 calc R . . . .
C42 C 0.6576(3) 0.99856(16) 0.27951(9) 0.0326(6) Uani 1 1 d . . . . .
H42 H 0.719370 1.050447 0.285469 0.039 Uiso 1 1 calc R . . . .
C16 C 0.7216(3) 0.62593(16) 0.22763(9) 0.0317(5) Uani 1 1 d . . . . .
H16 H 0.642924 0.614841 0.200916 0.038 Uiso 1 1 calc R . . . .
C2 C 0.3604(3) 0.42219(16) 0.45827(9) 0.0309(5) Uani 1 1 d . . . . .
H2 H 0.321818 0.477871 0.467809 0.037 Uiso 1 1 calc R . . . .
C38 C 0.1092(3) 0.91847(16) 0.29482(9) 0.0311(5) Uani 1 1 d . . . . .
H38A H 0.193757 0.928518 0.276801 0.047 Uiso 1 1 calc GR . . . .
H38B H 0.023718 0.955833 0.280477 0.047 Uiso 1 1 calc GR . . . .
H38C H 0.079889 0.854976 0.292343 0.047 Uiso 1 1 calc GR . . . .
C44 C 0.5584(3) 0.87940(17) 0.22680(9) 0.0329(6) Uani 1 1 d . . . . .
H44 H 0.549733 0.849020 0.195973 0.039 Uiso 1 1 calc R . . . .
C17 C 0.8554(3) 0.66306(15) 0.21852(9) 0.0329(6) Uani 1 1 d . . . . .
H17 H 0.869068 0.678033 0.185773 0.039 Uiso 1 1 calc R . . . .
C4 C 0.3546(3) 0.25886(16) 0.45684(10) 0.0360(6) Uani 1 1 d . . . . .
H4 H 0.307020 0.204506 0.464080 0.043 Uiso 1 1 calc R . . . .
C18 C 0.9691(3) 0.67807(16) 0.25767(9) 0.0350(6) Uani 1 1 d . . . . .
H18 H 1.062433 0.702161 0.251708 0.042 Uiso 1 1 calc R . . . .
C32 C 0.4526(3) 0.89192(16) 0.46077(9) 0.0333(6) Uani 1 1 d . . . . .
H32A H 0.436021 0.827758 0.466014 0.050 Uiso 1 1 calc GR . . . .
H32B H 0.465069 0.923331 0.492610 0.050 Uiso 1 1 calc GR . . . .
H32C H 0.543423 0.899741 0.445537 0.050 Uiso 1 1 calc GR . . . .
C47 C 0.3789(3) 0.76586(16) 0.24966(9) 0.0339(6) Uani 1 1 d . . . . .
H47A H 0.349249 0.740756 0.279811 0.051 Uiso 1 1 calc GR . . . .
H47B H 0.434475 0.720437 0.233836 0.051 Uiso 1 1 calc GR . . . .
H47C H 0.288826 0.783719 0.226875 0.051 Uiso 1 1 calc GR . . . .
C40 C 0.5975(3) 1.02091(16) 0.36433(9) 0.0353(6) Uani 1 1 d . . . . .
H40A H 0.499230 1.029422 0.374941 0.053 Uiso 1 1 calc GR . . . .
H40B H 0.642568 1.079667 0.359683 0.053 Uiso 1 1 calc GR . . . .
H40C H 0.663569 0.986973 0.389620 0.053 Uiso 1 1 calc GR . . . .
C37 C -0.0050(3) 1.08818(17) 0.44304(10) 0.0382(6) Uani 1 1 d . . . . .
H37A H 0.022353 1.150087 0.435983 0.057 Uiso 1 1 calc GR . . . .
H37B H 0.009053 1.078830 0.478886 0.057 Uiso 1 1 calc GR . . . .
H37C H -0.110562 1.077487 0.429125 0.057 Uiso 1 1 calc GR . . . .
C3 C 0.2972(3) 0.34126(16) 0.46984(10) 0.0365(6) Uani 1 1 d . . . . .
H3 H 0.213007 0.341928 0.486973 0.044 Uiso 1 1 calc R . . . .
C43 C 0.6505(3) 0.95428(18) 0.23447(9) 0.0358(6) Uani 1 1 d . . . . .
B1 B 0.4048(3) 0.85210(16) 0.35088(9) 0.0234(5) Uani 1 1 d . . . . .
C48 C 0.7388(3) 0.9880(2) 0.19566(11) 0.0572(9) Uani 1 1 d . . . . .
H48A H 0.696047 1.045143 0.182291 0.086 Uiso 1 1 calc GR . . . .
H48B H 0.733640 0.943748 0.168945 0.086 Uiso 1 1 calc GR . . . .
H48C H 0.844005 0.997086 0.210513 0.086 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
N1 C8 1.396(3) . ?
N1 C27 1.412(3) . ?
N1 C1 1.420(3) . ?
C7 C8 1.398(3) . ?
C7 C6 1.449(3) . ?
C7 C12 1.392(3) . ?
C8 C9 1.382(3) . ?
C26 C13 1.547(3) . ?
C26 C27 1.410(3) . ?
C26 C31 1.389(3) . ?
C20 C13 1.548(3) . ?
C20 C21 1.398(3) . ?
C20 C25 1.390(3) . ?
C39 C008 1.407(3) . ?
C39 C33 1.411(3) . ?
C39 B1 1.588(3) . ?
C30 C29 1.404(3) . ?
C30 C31 1.396(3) . ?
C30 B1 1.556(3) . ?
C008 C36 1.398(3) . ?
C008 C38 1.509(3) . ?
C9 C13 1.524(3) . ?
C9 C10 1.392(3) . ?
C13 C14 1.542(3) . ?
C27 C28 1.396(3) . ?
C14 C15 1.400(3) . ?
C14 C19 1.387(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.382(3) . ?
C31 H31 0.9500 . ?
C46 C45 1.410(3) . ?
C46 C41 1.418(3) . ?
C46 B1 1.577(3) . ?
C6 C1 1.414(3) . ?
C6 C5 1.392(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.383(3) . ?
C1 C2 1.395(3) . ?
C35 C36 1.387(3) . ?
C35 C34 1.388(3) . ?
C35 C37 1.511(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.391(3) . ?
C36 H36 0.9500 . ?
C28 H28 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(3) . ?
C45 C44 1.392(3) . ?
C45 C47 1.512(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.386(3) . ?
C33 C34 1.393(3) . ?
C33 C32 1.516(3) . ?
C22 H22 0.9500 . ?
C41 C42 1.390(3) . ?
C41 C40 1.512(3) . ?
C34 H34 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.379(3) . ?
C11 H11 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.392(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C43 1.385(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.398(3) . ?
C18 H18 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C3 H3 0.9500 . ?
C43 C48 1.507(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

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
C8 N1 C27 118.36(17) . . ?
C8 N1 C1 107.29(16) . . ?
C27 N1 C1 131.07(17) . . ?
C8 C7 C6 106.14(18) . . ?
C12 C7 C8 118.7(2) . . ?
C12 C7 C6 135.1(2) . . ?
N1 C8 C7 110.68(18) . . ?
C9 C8 N1 125.35(19) . . ?
C9 C8 C7 123.96(19) . . ?
C27 C26 C13 123.67(18) . . ?
C31 C26 C13 119.21(18) . . ?
C31 C26 C27 117.09(18) . . ?
C21 C20 C13 119.93(18) . . ?
C25 C20 C13 122.46(19) . . ?
C25 C20 C21 117.6(2) . . ?
C008 C39 C33 117.9(2) . . ?
C008 C39 B1 121.3(2) . . ?
C33 C39 B1 120.79(19) . . ?
C29 C30 B1 122.58(19) . . ?
C31 C30 C29 116.20(19) . . ?
C31 C30 B1 121.21(19) . . ?
C39 C008 C38 121.44(19) . . ?
C36 C008 C39 120.2(2) . . ?
C36 C008 C38 118.3(2) . . ?
C8 C9 C13 119.67(18) . . ?
C8 C9 C10 115.81(19) . . ?
C10 C9 C13 124.50(19) . . ?
C26 C13 C20 106.50(16) . . ?
C9 C13 C26 109.11(16) . . ?
C9 C13 C20 110.96(17) . . ?
C9 C13 C14 107.74(17) . . ?
C14 C13 C26 110.44(17) . . ?
C14 C13 C20 112.07(17) . . ?
C26 C27 N1 118.59(18) . . ?
C28 C27 N1 121.37(18) . . ?
C28 C27 C26 119.96(19) . . ?
C15 C14 C13 118.40(18) . . ?
C19 C14 C13 123.84(19) . . ?
C19 C14 C15 117.6(2) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 C30 121.4(2) . . ?
C28 C29 H29 119.3 . . ?
C26 C31 C30 124.54(19) . . ?
C26 C31 H31 117.7 . . ?
C30 C31 H31 117.7 . . ?
C45 C46 C41 117.6(2) . . ?
C45 C46 B1 120.90(19) . . ?
C41 C46 B1 121.4(2) . . ?
C1 C6 C7 107.69(18) . . ?
C5 C6 C7 132.1(2) . . ?
C5 C6 C1 120.2(2) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.5(2) . . ?
C22 C21 H21 119.3 . . ?
C7 C12 H12 120.7 . . ?
C11 C12 C7 118.7(2) . . ?
C11 C12 H12 120.7 . . ?
C6 C1 N1 108.17(18) . . ?
C2 C1 N1 131.5(2) . . ?
C2 C1 C6 120.3(2) . . ?
C36 C35 C34 117.9(2) . . ?
C36 C35 C37 121.3(2) . . ?
C34 C35 C37 120.8(2) . . ?
C20 C25 H25 119.5 . . ?
C20 C25 C24 121.0(2) . . ?
C24 C25 H25 119.5 . . ?
C008 C36 H36 119.1 . . ?
C35 C36 C008 121.7(2) . . ?
C35 C36 H36 119.1 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.7(2) . . ?
C29 C28 H28 119.7 . . ?
C25 C24 H24 119.7 . . ?
C23 C24 C25 120.6(2) . . ?
C23 C24 H24 119.7 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.7(2) . . ?
C11 C10 H10 119.2 . . ?
C46 C45 C47 122.2(2) . . ?
C44 C45 C46 120.3(2) . . ?
C44 C45 C47 117.4(2) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(2) . . ?
C16 C15 H15 119.4 . . ?
C24 C23 H23 120.4 . . ?
C24 C23 C22 119.2(2) . . ?
C22 C23 H23 120.4 . . ?
C39 C33 C32 122.0(2) . . ?
C34 C33 C39 120.2(2) . . ?
C34 C33 C32 117.8(2) . . ?
C21 C22 C23 120.1(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C46 C41 C40 122.0(2) . . ?
C42 C41 C46 120.1(2) . . ?
C42 C41 C40 117.9(2) . . ?
C35 C34 C33 121.8(2) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.3(2) . . ?
C4 C5 H5 120.4 . . ?
C12 C11 C10 121.1(2) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C14 C19 H19 119.5 . . ?
C14 C19 C18 120.9(2) . . ?
C18 C19 H19 119.5 . . ?
C41 C42 H42 118.9 . . ?
C41 C42 C43 122.3(2) . . ?
C43 C42 H42 118.9 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.5(2) . . ?
C17 C16 H16 119.7 . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.2(2) . . ?
C3 C2 H2 120.9 . . ?
C008 C38 H38A 109.5 . . ?
C008 C38 H38B 109.5 . . ?
C008 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C45 C44 H44 118.9 . . ?
C43 C44 C45 122.3(2) . . ?
C43 C44 H44 118.9 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.1(2) . . ?
C18 C17 H17 120.5 . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C19 C18 H18 119.7 . . ?
C17 C18 C19 120.6(2) . . ?
C17 C18 H18 119.7 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C2 C3 C4 121.5(2) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C42 C43 C48 120.7(2) . . ?
C44 C43 C42 117.4(2) . . ?
C44 C43 C48 121.9(3) . . ?
C30 B1 C39 120.00(19) . . ?
C30 B1 C46 117.76(19) . . ?
C46 B1 C39 122.18(19) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
