# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_A
_database_code_depnum_ccdc_archive 'CCDC 1884203'
loop_
_audit_author_name
_audit_author_address
'Haider El-Ali'
;Beijing institute of technology
China
;
_audit_update_record             
;
2018-12-10 deposited with the CCDC.	2019-04-29 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            'C27 H33 B N2 O4'
_chemical_formula_weight         460.36

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.7324(4)
_cell_length_b                   11.8306(6)
_cell_length_c                   27.4051(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.226(2)
_cell_angle_gamma                90
_cell_volume                     2500.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    24227
_cell_measurement_theta_min      2.277
_cell_measurement_theta_max      24.747

_exptl_crystal_description       'THIN PLATELET'
_exptl_crystal_colour            'DARK RED'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   0.976
_exptl_transmission_factor_max   0.992
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   'MULTI-SCAN SEMI-EMPIRICAL'
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SEALED TUBE'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE'
_diffrn_measurement_method       Ω-Φ
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24227
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.277
_diffrn_reflns_theta_max         24.747
_diffrn_reflns_theta_full        24.747
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4253
_reflns_number_gt                3070
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1344P)²+1.5158P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.047(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4253
_refine_ls_number_parameters     336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.2424
_refine_ls_wR_factor_gt          0.2144
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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 0.3012(4) 0.6694(3) 0.42645(13) 0.0503(8) Uani 1 1 d . . . . .
C1 C 0.2851(4) 0.7982(3) 0.50151(12) 0.0582(8) Uani 1 1 d . . . . .
C2 C 0.2626(4) 0.7887(3) 0.55166(12) 0.0673(10) Uani 1 1 d . . . . .
C3 C 0.2377(4) 0.6745(4) 0.56128(12) 0.0644(9) Uani 1 1 d . . . . .
C4 C 0.2470(3) 0.6153(3) 0.51660(11) 0.0548(8) Uani 1 1 d . . . . .
C5 C 0.2345(3) 0.5017(3) 0.50500(12) 0.0569(8) Uani 1 1 d . . . . .
C6 C 0.2625(3) 0.4632(3) 0.45797(13) 0.0560(8) Uani 1 1 d . . . . .
C7 C 0.2715(4) 0.3530(3) 0.43779(15) 0.0654(9) Uani 1 1 d . . . . .
C8 C 0.3040(4) 0.3648(3) 0.38943(16) 0.0717(11) Uani 1 1 d . . . . .
C9 C 0.3167(4) 0.4818(3) 0.37976(13) 0.0624(9) Uani 1 1 d . . . . .
C10 C 0.3512(5) 0.5353(4) 0.33228(14) 0.0816(11) Uani 1 1 d . . . . .
H10A H 0.3643 0.4776 0.3082 0.122 Uiso 1 1 calc R U . . .
H10B H 0.2560 0.5836 0.3217 0.122 Uiso 1 1 calc R U . . .
H10C H 0.4557 0.5792 0.3363 0.122 Uiso 1 1 calc R U . . .
C11 C 0.1645(6) 0.2551(4) 0.31754(19) 0.1025(15) Uani 1 1 d . . . . .
H11A H 0.1875 0.1974 0.2943 0.154 Uiso 1 1 calc R U . . .
H11B H 0.0713 0.2313 0.3364 0.154 Uiso 1 1 calc R U . . .
H11C H 0.1324 0.3237 0.3005 0.154 Uiso 1 1 calc R U . . .
C12 C 0.3258(6) 0.2754(4) 0.3513(2) 0.0966(14) Uani 1 1 d . . . . .
H12A H 0.3588 0.2050 0.3676 0.116 Uiso 1 1 calc R U . . .
H12B H 0.4199 0.2974 0.3317 0.116 Uiso 1 1 calc R U . . .
C13 C 0.2587(5) 0.2409(3) 0.46342(19) 0.0916(14) Uani 1 1 d . . . . .
H13A H 0.2354 0.2534 0.4969 0.137 Uiso 1 1 calc R U . . .
H13B H 0.1665 0.1972 0.4474 0.137 Uiso 1 1 calc R U . . .
H13C H 0.3662 0.2007 0.4622 0.137 Uiso 1 1 calc R U . . .
C14 C 0.1833(5) 0.4186(3) 0.54316(15) 0.0810(12) Uani 1 1 d . . . . .
H14A H 0.1804 0.3437 0.5296 0.121 Uiso 1 1 calc R U . . .
H14B H 0.2663 0.4213 0.5710 0.121 Uiso 1 1 calc R U . . .
H14C H 0.0706 0.4378 0.5532 0.121 Uiso 1 1 calc R U . . .
C15 C 0.2117(5) 0.6273(4) 0.61086(14) 0.0901(13) Uani 1 1 d . . . . .
H15A H 0.1972 0.5468 0.6086 0.135 Uiso 1 1 calc R U . . .
H15B H 0.3110 0.6444 0.6327 0.135 Uiso 1 1 calc R U . . .
H15C H 0.1101 0.6604 0.6231 0.135 Uiso 1 1 calc R U . . .
C16 C 0.2670(5) 0.8862(4) 0.58664(15) 0.0857(12) Uani 1 1 d . . . . .
H16A H 0.3641 0.9346 0.5802 0.103 Uiso 1 1 calc R U . . .
H16B H 0.2874 0.8572 0.6197 0.103 Uiso 1 1 calc R U . . .
C17 C 0.1050(6) 0.9561(5) 0.5838(2) 0.1125(18) Uani 1 1 d . . . . .
H17A H 0.1176 1.0166 0.6072 0.169 Uiso 1 1 calc R U . . .
H17B H 0.0851 0.9870 0.5515 0.169 Uiso 1 1 calc R U . . .
H17C H 0.0083 0.9096 0.5910 0.169 Uiso 1 1 calc R U . . .
C18 C 0.3161(5) 0.9040(3) 0.47469(15) 0.0767(11) Uani 1 1 d . . . . .
H18A H 0.3159 0.9669 0.4968 0.115 Uiso 1 1 calc R U . . .
H18B H 0.4264 0.8997 0.4608 0.115 Uiso 1 1 calc R U . . .
H18C H 0.2262 0.9140 0.4490 0.115 Uiso 1 1 calc R U . . .
C19 C 0.4306(4) 0.7900(2) 0.37506(11) 0.0509(7) Uani 1 1 d . . . . .
C20 C 0.5458(4) 0.8521(3) 0.35061(11) 0.0569(8) Uani 1 1 d . . . . .
H20A H 0.6648 0.8445 0.3575 0.068 Uiso 1 1 calc R U . . .
C21 C 0.4772(4) 0.9278(3) 0.31475(12) 0.0602(8) Uani 1 1 d . . . . .
C22 C 0.2991(5) 0.9382(3) 0.30551(12) 0.0653(9) Uani 1 1 d . . . . .
H22A H 0.2559 0.9896 0.2820 0.078 Uiso 1 1 calc R U . . .
C23 C 0.1836(4) 0.8740(3) 0.33028(11) 0.0593(8) Uani 1 1 d . . . . .
H23A H 0.0644 0.8813 0.3237 0.071 Uiso 1 1 calc R U . . .
C24 C 0.2522(4) 0.7989(3) 0.36498(11) 0.0518(8) Uani 1 1 d . . . . .
C25 C 0.6018(6) 0.9933(4) 0.28836(15) 0.0821(11) Uani 1 1 d . . . . .
C26 C 0.654(4) 1.105(3) 0.2114(15) 0.125(15) Uani 0.342(19) 1 d . . P A 1
H26A H 0.6357 1.1848 0.2180 0.150 Uiso 0.342(19) 1 calc R U P A 1
H26B H 0.7703 1.0886 0.2251 0.150 Uiso 0.342(19) 1 calc R U P A 1
C27 C 0.660(3) 1.103(2) 0.1868(6) 0.087(6) Uani 0.342(19) 1 d . . P A 1
H27A H 0.7493 1.1535 0.1778 0.130 Uiso 0.342(19) 1 calc R U P A 1
H27B H 0.6878 1.0273 0.1776 0.130 Uiso 0.342(19) 1 calc R U P A 1
H27C H 0.5512 1.1249 0.1704 0.130 Uiso 0.342(19) 1 calc R U P A 1
O4 O 0.5301(18) 1.0408(15) 0.2467(5) 0.069(4) Uani 0.342(19) 1 d . . P A 1
C26' C 0.6322(19) 1.142(2) 0.2313(12) 0.130(8) Uani 0.658(19) 1 d . . P A 2
H26C H 0.7139 1.0887 0.2190 0.156 Uiso 0.658(19) 1 calc R U P A 2
H26D H 0.5595 1.1699 0.2035 0.156 Uiso 0.658(19) 1 calc R U P A 2
C27' C 0.697(2) 1.2058(16) 0.2467(5) 0.168(6) Uani 0.658(19) 1 d . . P A 2
H27D H 0.7658 1.2410 0.2232 0.252 Uiso 0.658(19) 1 calc R U P A 2
H27E H 0.6171 1.2600 0.2583 0.252 Uiso 0.658(19) 1 calc R U P A 2
H27F H 0.7716 1.1787 0.2738 0.252 Uiso 0.658(19) 1 calc R U P A 2
O4' O 0.5245(12) 1.0833(9) 0.2639(4) 0.095(3) Uani 0.658(19) 1 d . . P A 2
N1 N 0.2780(3) 0.6954(2) 0.48038(9) 0.0520(7) Uani 1 1 d . . . . .
N2 N 0.2925(3) 0.5405(2) 0.42061(10) 0.0537(7) Uani 1 1 d . . . . .
O1 O 0.1668(2) 0.72793(17) 0.39364(7) 0.0539(6) Uani 1 1 d . . . . .
O2 O 0.4682(2) 0.71358(18) 0.41140(7) 0.0550(6) Uani 1 1 d . . . . .
O3 O 0.7566(4) 0.9795(3) 0.29225(12) 0.1081(11) Uani 1 1 d . . . . .


_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 O2 1.480(4) . ?
B1 O1 1.494(4) . ?
B1 N1 1.533(4) . ?
B1 N2 1.534(4) . ?
C1 N1 1.347(4) . ?
C1 C2 1.402(5) . ?
C1 C18 1.480(5) . ?
C2 C3 1.393(5) . ?
C2 C16 1.498(5) . ?
C3 C4 1.417(5) . ?
C3 C15 1.496(5) . ?
C4 C5 1.382(5) . ?
C4 N1 1.406(4) . ?
C5 C6 1.399(5) . ?
C5 C14 1.510(5) . ?
C6 N2 1.405(4) . ?
C6 C7 1.419(5) . ?
C7 C8 1.374(5) . ?
C7 C13 1.508(5) . ?
C8 C9 1.414(5) . ?
C8 C12 1.506(6) . ?
C9 N2 1.342(4) . ?
C9 C10 1.489(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.517(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.499(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O2 1.361(3) . ?
C19 C20 1.368(4) . ?
C19 C24 1.390(4) . ?
C20 C21 1.404(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.388(5) . ?
C21 C25 1.468(5) . ?
C22 C23 1.387(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.379(4) . ?
C23 H23A 0.9300 . ?
C24 O1 1.355(4) . ?
C25 O3 1.205(5) . ?
C25 O4 1.354(14) . ?
C25 O4' 1.371(9) . ?
C26 C27 0.68(3) . ?
C26 O4 1.60(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C26' C27' 0.99(2) . ?
C26' O4' 1.444(16) . ?
C26' H26C 0.9700 . ?
C26' H26D 0.9700 . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 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
O2 B1 O1 104.6(2) . . ?
O2 B1 N1 111.4(2) . . ?
O1 B1 N1 111.2(2) . . ?
O2 B1 N2 110.8(2) . . ?
O1 B1 N2 112.0(2) . . ?
N1 B1 N2 107.0(3) . . ?
N1 C1 C2 110.2(3) . . ?
N1 C1 C18 123.6(3) . . ?
C2 C1 C18 126.2(3) . . ?
C3 C2 C1 107.0(3) . . ?
C3 C2 C16 128.5(4) . . ?
C1 C2 C16 124.5(4) . . ?
C2 C3 C4 107.4(3) . . ?
C2 C3 C15 124.3(4) . . ?
C4 C3 C15 128.2(4) . . ?
C5 C4 N1 120.4(3) . . ?
C5 C4 C3 132.2(3) . . ?
N1 C4 C3 107.4(3) . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 C14 119.4(3) . . ?
C6 C5 C14 119.4(3) . . ?
C5 C6 N2 120.2(3) . . ?
C5 C6 C7 132.4(3) . . ?
N2 C6 C7 107.4(3) . . ?
C8 C7 C6 107.5(3) . . ?
C8 C7 C13 124.2(4) . . ?
C6 C7 C13 128.3(4) . . ?
C7 C8 C9 107.5(3) . . ?
C7 C8 C12 129.5(4) . . ?
C9 C8 C12 123.0(4) . . ?
N2 C9 C8 109.5(3) . . ?
N2 C9 C10 123.6(3) . . ?
C8 C9 C10 126.8(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C11 113.9(3) . . ?
C8 C12 H12A 108.8 . . ?
C11 C12 H12A 108.8 . . ?
C8 C12 H12B 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C7 C13 H13A 109.5 . . ?
C7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C15 H15A 109.5 . . ?
C3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C2 C16 C17 114.4(3) . . ?
C2 C16 H16A 108.7 . . ?
C17 C16 H16A 108.7 . . ?
C2 C16 H16B 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1 C18 H18A 109.5 . . ?
C1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 C20 127.1(3) . . ?
O2 C19 C24 110.6(3) . . ?
C20 C19 C24 122.3(3) . . ?
C19 C20 C21 117.4(3) . . ?
C19 C20 H20A 121.3 . . ?
C21 C20 H20A 121.3 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 C25 122.8(3) . . ?
C20 C21 C25 117.0(3) . . ?
C21 C22 C23 121.9(3) . . ?
C21 C22 H22A 119.1 . . ?
C23 C22 H22A 119.1 . . ?
C24 C23 C22 117.5(3) . . ?
C24 C23 H23A 121.3 . . ?
C22 C23 H23A 121.3 . . ?
O1 C24 C23 128.3(3) . . ?
O1 C24 C19 110.9(2) . . ?
C23 C24 C19 120.8(3) . . ?
O3 C25 O4 118.3(7) . . ?
O3 C25 O4' 122.9(5) . . ?
O3 C25 C21 124.6(4) . . ?
O4 C25 C21 113.1(6) . . ?
O4' C25 C21 111.9(5) . . ?
C27 C26 O4 132(4) . . ?
C27 C26 H26A 104.3 . . ?
O4 C26 H26A 104.3 . . ?
C27 C26 H26B 104.3 . . ?
O4 C26 H26B 104.3 . . ?
H26A C26 H26B 105.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 O4 C26 118.8(15) . . ?
C27' C26' O4' 114(3) . . ?
C27' C26' H26C 108.8 . . ?
O4' C26' H26C 108.8 . . ?
C27' C26' H26D 108.8 . . ?
O4' C26' H26D 108.8 . . ?
H26C C26' H26D 107.7 . . ?
C26' C27' H27D 109.5 . . ?
C26' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C26' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C25 O4' C26' 115.1(9) . . ?
C1 N1 C4 108.0(3) . . ?
C1 N1 B1 126.3(3) . . ?
C4 N1 B1 125.7(3) . . ?
C9 N2 C6 108.1(3) . . ?
C9 N2 B1 126.4(3) . . ?
C6 N2 B1 125.4(3) . . ?
C24 O1 B1 106.8(2) . . ?
C19 O2 B1 107.1(2) . . ?

_refine_diff_density_max         0.377
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.070


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Q
_database_code_depnum_ccdc_archive 'CCDC 1884204'
loop_
_audit_author_name
_audit_author_address
'Haider El-Ali'
;Beijing institute of technology
China
;
_audit_update_record             
;
2018-12-10 deposited with the CCDC.	2019-04-29 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            'C25 H29 B N2 O3'
_chemical_formula_weight         416.31

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.5136(6)
_cell_length_b                   7.6846(3)
_cell_length_c                   23.2996(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.257(2)
_cell_angle_gamma                90
_cell_volume                     2227.19(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    39369
_cell_measurement_theta_min      3.116
_cell_measurement_theta_max      27.145

_exptl_crystal_description       platelet
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   0.97
_exptl_transmission_factor_max   0.99
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   'multiscan semiempirical'
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Adventure'
_diffrn_measurement_method       'phi-w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39369
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.116
_diffrn_reflns_theta_max         27.145
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4882
_reflns_number_gt                3591
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1080P)²+1.5584P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.018(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4882
_refine_ls_number_parameters     284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_ref         0.2225
_refine_ls_wR_factor_gt          0.1934
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.008
_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 0.6611(2) 0.8088(3) 0.39328(11) 0.0387(6) Uani 1 1 d . . . . .
N1 N 0.67659(15) 0.9426(2) 0.44268(8) 0.0408(5) Uani 1 1 d . . . . .
N2 N 0.54438(15) 0.8297(2) 0.36486(8) 0.0410(5) Uani 1 1 d . . . . .
O1 O 0.68227(13) 0.6288(2) 0.41367(7) 0.0447(4) Uani 1 1 d . . . . .
O2 O 0.73982(13) 0.8389(2) 0.35095(7) 0.0466(4) Uani 1 1 d . . . . .
O3 O 1.0138(3) 0.1494(6) 0.3299(2) 0.1677(19) Uani 1 1 d . . . . .
C1 C 0.8604(2) 0.8460(4) 0.48402(14) 0.0605(7) Uani 1 1 d . . . . .
H1A H 0.9135 0.8839 0.5142 0.091 Uiso 1 1 calc R U . . .
H1B H 0.8387 0.7293 0.4918 0.091 Uiso 1 1 calc R U . . .
H1C H 0.8902 0.8490 0.4478 0.091 Uiso 1 1 calc R U . . .
C2 C 0.76548(19) 0.9632(3) 0.48134(10) 0.0438(5) Uani 1 1 d . . . . .
C3 C 0.7525(2) 1.1084(3) 0.51635(10) 0.0452(6) Uani 1 1 d . . . . .
C4 C 0.8336(2) 1.1801(4) 0.56250(12) 0.0592(7) Uani 1 1 d . . . . .
H4A H 0.8877 1.0919 0.5730 0.071 Uiso 1 1 calc R U . . .
H4B H 0.7981 1.2056 0.5965 0.071 Uiso 1 1 calc R U . . .
C5 C 0.8889(3) 1.3443(4) 0.54418(15) 0.0739(9) Uani 1 1 d . . . . .
H5A H 0.9397 1.3838 0.5753 0.111 Uiso 1 1 calc R U . . .
H5B H 0.9258 1.3195 0.5111 0.111 Uiso 1 1 calc R U . . .
H5C H 0.8361 1.4332 0.5346 0.111 Uiso 1 1 calc R U . . .
C6 C 0.6521(2) 1.1805(3) 0.49839(10) 0.0433(5) Uani 1 1 d . . . . .
C7 C 0.6074(2) 1.3363(3) 0.52590(12) 0.0546(7) Uani 1 1 d . . . . .
H7A H 0.6486 1.3586 0.5624 0.082 Uiso 1 1 calc R U . . .
H7B H 0.5339 1.3149 0.5318 0.082 Uiso 1 1 calc R U . . .
H7C H 0.6112 1.4355 0.5012 0.082 Uiso 1 1 calc R U . . .
C8 C 0.60494(18) 1.0773(3) 0.45153(10) 0.0404(5) Uani 1 1 d . . . . .
C9 C 0.50733(18) 1.0930(3) 0.41616(10) 0.0422(5) Uani 1 1 d . . . . .
C10 C 0.4367(2) 1.2470(4) 0.42400(14) 0.0634(8) Uani 1 1 d . . . . .
H10A H 0.3912 1.2683 0.3888 0.095 Uiso 1 1 calc R U . . .
H10B H 0.4807 1.3475 0.4336 0.095 Uiso 1 1 calc R U . . .
H10C H 0.3932 1.2238 0.4546 0.095 Uiso 1 1 calc R U . . .
C11 C 0.47607(18) 0.9695(3) 0.37391(10) 0.0414(5) Uani 1 1 d . . . . .
C12 C 0.37919(19) 0.9477(3) 0.33626(10) 0.0446(6) Uani 1 1 d . . . . .
C13 C 0.2823(2) 1.0625(4) 0.32815(14) 0.0637(8) Uani 1 1 d . . . . .
H13A H 0.2270 1.0064 0.3030 0.096 Uiso 1 1 calc R U . . .
H13B H 0.3011 1.1710 0.3114 0.096 Uiso 1 1 calc R U . . .
H13C H 0.2567 1.0839 0.3649 0.096 Uiso 1 1 calc R U . . .
C14 C 0.3906(2) 0.7955(3) 0.30578(10) 0.0470(6) Uani 1 1 d . . . . .
C15 C 0.3102(2) 0.7156(4) 0.26045(12) 0.0615(7) Uani 1 1 d . . . . .
H15A H 0.2679 0.8078 0.2407 0.074 Uiso 1 1 calc R U . . .
H15B H 0.3488 0.6570 0.2321 0.074 Uiso 1 1 calc R U . . .
C16 C 0.2358(4) 0.5883(6) 0.28405(18) 0.1006(14) Uani 1 1 d . . . . .
H16A H 0.1870 0.5426 0.2531 0.151 Uiso 1 1 calc R U . . .
H16B H 0.2769 0.4948 0.3028 0.151 Uiso 1 1 calc R U . . .
H16C H 0.1959 0.6458 0.3114 0.151 Uiso 1 1 calc R U . . .
C17 C 0.49264(19) 0.7264(3) 0.32385(10) 0.0452(6) Uani 1 1 d . . . . .
C18 C 0.5402(2) 0.5657(4) 0.30169(14) 0.0654(8) Uani 1 1 d . . . . .
H18A H 0.4895 0.5131 0.2729 0.098 Uiso 1 1 calc R U . . .
H18B H 0.6046 0.5948 0.2849 0.098 Uiso 1 1 calc R U . . .
H18C H 0.5571 0.4855 0.3329 0.098 Uiso 1 1 calc R U . . .
C19 C 0.79774(19) 0.6910(3) 0.34805(10) 0.0447(6) Uani 1 1 d . . . . .
C20 C 0.76351(19) 0.5657(3) 0.38487(10) 0.0434(6) Uani 1 1 d . . . . .
C21 C 0.8093(2) 0.4029(3) 0.38831(11) 0.0525(6) Uani 1 1 d . . . . .
H21A H 0.7858 0.3174 0.4123 0.063 Uiso 1 1 calc R U . . .
C22 C 0.8933(2) 0.3709(4) 0.35397(13) 0.0623(8) Uani 1 1 d . . . . .
C23 C 0.9274(2) 0.4969(5) 0.31810(13) 0.0651(8) Uani 1 1 d . . . . .
H23A H 0.9830 0.4722 0.2960 0.078 Uiso 1 1 calc R U . . .
C24 C 0.8800(2) 0.6596(4) 0.31451(12) 0.0577(7) Uani 1 1 d . . . . .
H24A H 0.9028 0.7450 0.2903 0.069 Uiso 1 1 calc R U . . .
C25 C 0.9449(3) 0.1959(6) 0.3577(2) 0.1014(14) Uani 1 1 d . . . . .
H25A H 0.9213 0.1169 0.3838 0.122 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 O1 1.477(3) . ?
B1 O2 1.486(3) . ?
B1 N1 1.540(3) . ?
B1 N2 1.546(3) . ?
N1 C2 1.362(3) . ?
N1 C8 1.399(3) . ?
N2 C17 1.352(3) . ?
N2 C11 1.403(3) . ?
O1 C20 1.367(3) . ?
O2 C19 1.354(3) . ?
O3 C25 1.188(5) . ?
C1 C2 1.486(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.402(3) . ?
C3 C6 1.395(3) . ?
C3 C4 1.501(4) . ?
C4 C5 1.523(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C8 1.424(3) . ?
C6 C7 1.495(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.402(3) . ?
C9 C11 1.392(3) . ?
C9 C10 1.500(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.427(3) . ?
C12 C14 1.384(4) . ?
C12 C13 1.494(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C17 1.404(4) . ?
C14 C15 1.507(4) . ?
C15 C16 1.496(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.487(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C24 1.380(3) . ?
C19 C20 1.388(4) . ?
C20 C21 1.375(3) . ?
C21 C22 1.411(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.377(5) . ?
C22 C25 1.490(5) . ?
C23 C24 1.382(4) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?

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
O1 B1 O2 104.55(17) . . ?
O1 B1 N1 112.44(18) . . ?
O2 B1 N1 110.73(19) . . ?
O1 B1 N2 111.27(19) . . ?
O2 B1 N2 111.30(18) . . ?
N1 B1 N2 106.65(17) . . ?
C2 N1 C8 107.86(18) . . ?
C2 N1 B1 126.78(18) . . ?
C8 N1 B1 125.03(19) . . ?
C17 N2 C11 107.65(19) . . ?
C17 N2 B1 126.83(19) . . ?
C11 N2 B1 125.32(18) . . ?
C20 O1 B1 106.91(18) . . ?
C19 O2 B1 107.42(18) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 109.8(2) . . ?
N1 C2 C1 123.3(2) . . ?
C3 C2 C1 126.9(2) . . ?
C6 C3 C2 107.4(2) . . ?
C6 C3 C4 125.9(2) . . ?
C2 C3 C4 126.6(2) . . ?
C3 C4 C5 113.3(2) . . ?
C3 C4 H4A 108.9 . . ?
C5 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 C8 107.0(2) . . ?
C3 C6 C7 123.8(2) . . ?
C8 C6 C7 129.2(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 120.5(2) . . ?
N1 C8 C6 107.84(19) . . ?
C9 C8 C6 131.6(2) . . ?
C11 C9 C8 121.1(2) . . ?
C11 C9 C10 120.0(2) . . ?
C8 C9 C10 118.9(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 N2 120.0(2) . . ?
C9 C11 C12 132.0(2) . . ?
N2 C11 C12 108.0(2) . . ?
C14 C12 C11 106.7(2) . . ?
C14 C12 C13 124.2(2) . . ?
C11 C12 C13 129.2(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 C17 107.9(2) . . ?
C12 C14 C15 127.3(2) . . ?
C17 C14 C15 124.9(2) . . ?
C16 C15 C14 113.8(2) . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C14 109.9(2) . . ?
N2 C17 C18 123.6(2) . . ?
C14 C17 C18 126.5(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 C24 127.7(2) . . ?
O2 C19 C20 110.4(2) . . ?
C24 C19 C20 121.9(2) . . ?
O1 C20 C21 128.4(2) . . ?
O1 C20 C19 110.71(19) . . ?
C21 C20 C19 120.9(2) . . ?
C20 C21 C22 117.2(3) . . ?
C20 C21 H21A 121.4 . . ?
C22 C21 H21A 121.4 . . ?
C23 C22 C21 121.4(3) . . ?
C23 C22 C25 120.6(3) . . ?
C21 C22 C25 118.0(4) . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H23A 119.5 . . ?
C22 C23 H23A 119.5 . . ?
C23 C24 C19 117.7(3) . . ?
C23 C24 H24A 121.1 . . ?
C19 C24 H24A 121.1 . . ?
O3 C25 C22 125.1(5) . . ?
O3 C25 H25A 117.4 . . ?
C22 C25 H25A 117.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1B O1 0.96 2.64 3.105(3) 110.3 .

_refine_diff_density_max         0.952
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.050


_exptl_crystal_preparation       Luminescent
