# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 2061749'
loop_
_audit_author_name
_audit_author_address
'Xuebo Zhang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-02-08 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;
_audit_creation_date             2021-02-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H25 B N2 O3, 0.5(H2 O)'
_chemical_formula_sum            'C29 H26 B N2 O3.50'
_chemical_formula_weight         469.33
_chemical_absolute_configuration rm
_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'
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'
B B 0.0013 0.0007 '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      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_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   7.7796(5)
_cell_length_b                   13.1314(11)
_cell_length_c                   24.231(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2475.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8164
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.69
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.6970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            21320
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.029
_diffrn_reflns_theta_min         3.103
_diffrn_ambient_temperature      150.04
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6634
_reflns_number_total             7192
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.5(10)
_refine_ls_extinction_coef       0.039(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         7192
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0645P)²+0.2154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1108
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5(10)
 0.5(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 O1W-H1WA = O1W-H1WB
 0.82 with sigma of 0.02
 H1WA-H1WB
 1.39 with sigma of 0.02
4. Others
 Fixed Sof: O1W(0.5) H1WA(0.5) H1WB(0.5)
5.a Ternary CH refined with riding coordinates:
 C6(H6), C7(H7), C15(H15)
5.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3), C9(H9), C10(H10), C11(H11), C12(H12), C18(H18),
 C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
O1 O 0.80895(18) 0.75979(11) 0.82742(6) 0.0260(3) Uani 1 1 d . . . . .
H1 H 0.710(4) 0.781(2) 0.8242(11) 0.031 Uiso 1 1 d R . . . .
O2 O 0.74720(16) 0.67564(11) 0.74424(6) 0.0262(3) Uani 1 1 d . . . . .
H2 H 0.798(3) 0.628(2) 0.7216(11) 0.031 Uiso 1 1 d R . . . .
O3 O 0.49427(17) 0.36446(11) 0.65662(5) 0.0275(3) Uani 1 1 d . . . . .
N1 N 0.92883(17) 0.55512(11) 0.67520(6) 0.0173(3) Uani 1 1 d . . . . .
N2 N 0.77689(18) 0.41428(11) 0.65011(6) 0.0189(3) Uani 1 1 d . . . . .
C1 C 1.2714(3) 0.60526(17) 0.85839(9) 0.0329(4) Uani 1 1 d . . . . .
H1A H 1.312669 0.605699 0.895282 0.040 Uiso 1 1 calc R . . . .
C2 C 1.3704(3) 0.56451(17) 0.81652(9) 0.0322(4) Uani 1 1 d . . . . .
H2A H 1.481252 0.537708 0.824282 0.039 Uiso 1 1 calc R . . . .
C3 C 1.3065(2) 0.56307(15) 0.76293(9) 0.0265(4) Uani 1 1 d . . . . .
H3 H 1.374487 0.534382 0.734313 0.032 Uiso 1 1 calc R . . . .
C4 C 1.1445(2) 0.60285(13) 0.75015(7) 0.0193(3) Uani 1 1 d . . . . .
C5 C 1.0957(2) 0.60245(14) 0.68978(7) 0.0214(3) Uani 1 1 d . . . . .
H5A H 1.094241 0.673849 0.676665 0.026 Uiso 1 1 calc R . . . .
H5B H 1.187308 0.566555 0.669122 0.026 Uiso 1 1 calc R . . . .
C6 C 0.9115(2) 0.55702(13) 0.61372(7) 0.0183(3) Uani 1 1 d . . . . .
H6 H 1.020561 0.529545 0.597743 0.022 Uiso 1 1 calc R . . . .
C7 C 0.7668(2) 0.47929(13) 0.60118(7) 0.0187(3) Uani 1 1 d . . . . .
H7 H 0.653155 0.514811 0.600135 0.022 Uiso 1 1 calc R . . . .
C8 C 0.7979(2) 0.42500(13) 0.54718(7) 0.0204(3) Uani 1 1 d . . . . .
C9 C 0.7163(3) 0.45744(16) 0.49924(9) 0.0311(4) Uani 1 1 d . . . . .
H9 H 0.635461 0.511596 0.500822 0.037 Uiso 1 1 calc R . . . .
C10 C 0.7526(4) 0.41072(19) 0.44872(8) 0.0397(5) Uani 1 1 d . . . . .
H10 H 0.697647 0.433946 0.416043 0.048 Uiso 1 1 calc R . . . .
C11 C 0.8677(3) 0.33114(19) 0.44612(8) 0.0364(5) Uani 1 1 d . . . . .
H11 H 0.890595 0.298772 0.411832 0.044 Uiso 1 1 calc R . . . .
C12 C 1.1104(2) 0.64568(15) 0.84599(8) 0.0269(4) Uani 1 1 d . . . . .
H12 H 1.043563 0.673665 0.875079 0.032 Uiso 1 1 calc R . . . .
C13 C 1.0432(2) 0.64674(13) 0.79240(7) 0.0201(3) Uani 1 1 d . . . . .
B1 B 0.8572(2) 0.69533(15) 0.78609(8) 0.0207(4) Uani 1 1 d . . . . .
C15 C 0.9163(2) 0.44456(13) 0.68717(7) 0.0182(3) Uani 1 1 d . . . . .
H15 H 1.025640 0.408819 0.677364 0.022 Uiso 1 1 calc R . . . .
C16 C 0.8511(2) 0.41014(12) 0.74317(7) 0.0184(3) Uani 1 1 d . . . . .
C17 C 0.6866(2) 0.36936(13) 0.73637(7) 0.0195(3) Uani 1 1 d . . . . .
C18 C 0.5944(2) 0.32797(14) 0.78006(7) 0.0228(3) Uani 1 1 d . . . . .
H18 H 0.482863 0.300132 0.774778 0.027 Uiso 1 1 calc R . . . .
C19 C 0.6716(2) 0.32886(15) 0.83182(7) 0.0246(4) Uani 1 1 d . . . . .
H19 H 0.611117 0.302771 0.862802 0.029 Uiso 1 1 calc R . . . .
C20 C 0.8372(2) 0.36773(14) 0.83868(7) 0.0240(3) Uani 1 1 d . . . . .
H20 H 0.887588 0.367361 0.874389 0.029 Uiso 1 1 calc R . . . .
C21 C 0.9306(2) 0.40711(13) 0.79440(8) 0.0225(3) Uani 1 1 d . . . . .
H21 H 1.044853 0.431072 0.799172 0.027 Uiso 1 1 calc R . . . .
C22 C 0.6349(2) 0.37950(13) 0.67780(7) 0.0198(3) Uani 1 1 d . . . . .
C23 C 0.9159(3) 0.34566(15) 0.54376(8) 0.0277(4) Uani 1 1 d . . . . .
H23 H 0.974024 0.323398 0.576070 0.033 Uiso 1 1 calc R . . . .
C24 C 0.9497(3) 0.29855(18) 0.49341(9) 0.0354(5) Uani 1 1 d . . . . .
H24 H 1.029465 0.243844 0.491631 0.043 Uiso 1 1 calc R . . . .
C25 C 0.8835(2) 0.66196(13) 0.58983(7) 0.0202(3) Uani 1 1 d . . . . .
C26 C 0.7651(2) 0.73065(14) 0.61159(8) 0.0237(3) Uani 1 1 d . . . . .
H26 H 0.696499 0.711561 0.642330 0.028 Uiso 1 1 calc R . . . .
C27 C 0.7468(2) 0.82703(15) 0.58855(8) 0.0275(4) Uani 1 1 d . . . . .
H27 H 0.667914 0.874091 0.604209 0.033 Uiso 1 1 calc R . . . .
C28 C 0.8434(3) 0.85480(15) 0.54270(8) 0.0292(4) Uani 1 1 d . . . . .
H28 H 0.830523 0.920648 0.526990 0.035 Uiso 1 1 calc R . . . .
C29 C 0.9579(3) 0.78637(17) 0.52013(8) 0.0338(4) Uani 1 1 d . . . . .
H29 H 1.022306 0.804576 0.488323 0.041 Uiso 1 1 calc R . . . .
C30 C 0.9793(3) 0.69069(16) 0.54383(8) 0.0294(4) Uani 1 1 d . . . . .
H30 H 1.060125 0.644459 0.528470 0.035 Uiso 1 1 calc R . . . .
O1W O 0.3098(4) 0.4533(3) 0.56335(16) 0.0414(8) Uani 0.5 1 d D . P . .
H1WA H 0.373(8) 0.428(4) 0.587(2) 0.062 Uiso 0.5 1 d DR . P . .
H1WB H 0.287(9) 0.410(4) 0.540(2) 0.062 Uiso 0.5 1 d DR . P . .


_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
O1 H1 0.82(3) . ?
O1 B1 1.364(2) . ?
O2 H2 0.92(3) . ?
O2 B1 1.352(2) . ?
O3 C22 1.225(2) . ?
N1 C5 1.482(2) . ?
N1 C6 1.496(2) . ?
N1 C15 1.484(2) . ?
N2 C7 1.463(2) . ?
N2 C15 1.463(2) . ?
N2 C22 1.370(2) . ?
C1 H1A 0.9500 . ?
C1 C2 1.382(3) . ?
C1 C12 1.393(3) . ?
C2 H2A 0.9500 . ?
C2 C3 1.391(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(2) . ?
C4 C5 1.511(2) . ?
C4 C13 1.415(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6 1.0000 . ?
C6 C7 1.549(2) . ?
C6 C25 1.510(2) . ?
C7 H7 1.0000 . ?
C7 C8 1.509(2) . ?
C8 C9 1.391(2) . ?
C8 C23 1.391(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.398(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(4) . ?
C11 H11 0.9500 . ?
C11 C24 1.380(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(2) . ?
C13 B1 1.589(3) . ?
C15 H15 1.0000 . ?
C15 C16 1.517(2) . ?
C16 C17 1.398(2) . ?
C16 C21 1.387(2) . ?
C17 C18 1.390(2) . ?
C17 C22 1.481(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(3) . ?
C21 H21 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.393(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(2) . ?
C25 C30 1.393(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(3) . ?
C30 H30 0.9500 . ?
O1W H1WA 0.83(3) . ?
O1W H1WB 0.83(2) . ?

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
B1 O1 H1 113.2(19) . . ?
B1 O2 H2 107.9(17) . . ?
C5 N1 C6 108.02(13) . . ?
C5 N1 C15 114.90(14) . . ?
C15 N1 C6 101.83(12) . . ?
C7 N2 C15 112.24(13) . . ?
C22 N2 C7 123.22(14) . . ?
C22 N2 C15 112.80(13) . . ?
C2 C1 H1A 120.3 . . ?
C2 C1 C12 119.38(19) . . ?
C12 C1 H1A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C1 C2 C3 119.43(18) . . ?
C3 C2 H2A 120.3 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.59(18) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 116.05(16) . . ?
C3 C4 C13 119.59(17) . . ?
C13 C4 C5 124.19(15) . . ?
N1 C5 C4 116.87(13) . . ?
N1 C5 H5A 108.1 . . ?
N1 C5 H5B 108.1 . . ?
C4 C5 H5A 108.1 . . ?
C4 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
N1 C6 H6 107.6 . . ?
N1 C6 C7 104.47(12) . . ?
N1 C6 C25 114.19(14) . . ?
C7 C6 H6 107.6 . . ?
C25 C6 H6 107.6 . . ?
C25 C6 C7 114.92(14) . . ?
N2 C7 C6 100.75(13) . . ?
N2 C7 H7 109.9 . . ?
N2 C7 C8 114.72(14) . . ?
C6 C7 H7 109.9 . . ?
C8 C7 C6 111.39(13) . . ?
C8 C7 H7 109.9 . . ?
C9 C8 C7 120.42(16) . . ?
C9 C8 C23 118.75(17) . . ?
C23 C8 C7 120.73(15) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.32(19) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C24 119.87(19) . . ?
C24 C11 H11 120.1 . . ?
C1 C12 H12 118.7 . . ?
C1 C12 C13 122.67(18) . . ?
C13 C12 H12 118.7 . . ?
C4 C13 B1 126.96(16) . . ?
C12 C13 C4 117.32(16) . . ?
C12 C13 B1 115.70(16) . . ?
O1 B1 C13 115.41(16) . . ?
O2 B1 O1 119.69(16) . . ?
O2 B1 C13 124.89(16) . . ?
N1 C15 H15 110.9 . . ?
N1 C15 C16 119.22(14) . . ?
N2 C15 N1 101.22(13) . . ?
N2 C15 H15 110.9 . . ?
N2 C15 C16 102.72(13) . . ?
C16 C15 H15 110.9 . . ?
C17 C16 C15 108.35(14) . . ?
C21 C16 C15 131.29(15) . . ?
C21 C16 C17 120.18(16) . . ?
C16 C17 C22 109.09(14) . . ?
C18 C17 C16 122.21(16) . . ?
C18 C17 C22 128.70(16) . . ?
C17 C18 H18 121.3 . . ?
C17 C18 C19 117.43(16) . . ?
C19 C18 H18 121.3 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.62(16) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.65(17) . . ?
C21 C20 H20 119.2 . . ?
C16 C21 C20 117.82(16) . . ?
C16 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
O3 C22 N2 124.66(16) . . ?
O3 C22 C17 129.01(16) . . ?
N2 C22 C17 106.28(14) . . ?
C8 C23 H23 119.7 . . ?
C8 C23 C24 120.62(18) . . ?
C24 C23 H23 119.7 . . ?
C11 C24 C23 120.2(2) . . ?
C11 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C6 122.74(15) . . ?
C30 C25 C6 118.48(16) . . ?
C30 C25 C26 118.77(17) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.33(17) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.29(19) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.70(18) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.15(18) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.72(19) . . ?
C29 C30 H30 119.6 . . ?
H1WA O1W H1WB 110(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
O1 H1 O3 0.82(3) 1.99(3) 2.7573(18) 156(3) 3_656
O2 H2 N1 0.92(3) 1.80(3) 2.7019(19) 168(2) .
C6 H6 O1W 1.00 2.60 3.598(4) 175.8 1_655
C15 H15 O1 1.00 2.34 3.253(2) 150.5 3_746
O1W H1WA O3 0.83(3) 2.10(3) 2.920(4) 170(7) .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C6 C7 N2 -24.15(15) . . . . ?
N1 C6 C7 C8 -146.26(14) . . . . ?
N1 C6 C25 C26 -46.5(2) . . . . ?
N1 C6 C25 C30 134.08(17) . . . . ?
N1 C15 C16 C17 108.17(16) . . . . ?
N1 C15 C16 C21 -76.9(2) . . . . ?
N2 C7 C8 C9 148.56(17) . . . . ?
N2 C7 C8 C23 -35.2(2) . . . . ?
N2 C15 C16 C17 -2.61(17) . . . . ?
N2 C15 C16 C21 172.29(18) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C1 C12 C13 C4 1.1(3) . . . . ?
C1 C12 C13 B1 179.65(18) . . . . ?
C2 C1 C12 C13 0.2(3) . . . . ?
C2 C3 C4 C5 176.24(18) . . . . ?
C2 C3 C4 C13 0.7(3) . . . . ?
C3 C4 C5 N1 127.41(17) . . . . ?
C3 C4 C13 C12 -1.5(2) . . . . ?
C3 C4 C13 B1 -179.87(17) . . . . ?
C4 C13 B1 O1 -160.29(17) . . . . ?
C4 C13 B1 O2 21.0(3) . . . . ?
C5 N1 C6 C7 163.30(13) . . . . ?
C5 N1 C6 C25 -70.34(17) . . . . ?
C5 N1 C15 N2 -158.48(13) . . . . ?
C5 N1 C15 C16 89.93(17) . . . . ?
C5 C4 C13 C12 -176.68(16) . . . . ?
C5 C4 C13 B1 5.0(3) . . . . ?
C6 N1 C5 C4 -176.47(14) . . . . ?
C6 N1 C15 N2 -42.01(14) . . . . ?
C6 N1 C15 C16 -153.61(14) . . . . ?
C6 C7 C8 C9 -97.8(2) . . . . ?
C6 C7 C8 C23 78.4(2) . . . . ?
C6 C25 C26 C27 178.85(17) . . . . ?
C6 C25 C30 C29 179.74(19) . . . . ?
C7 N2 C15 N1 28.29(16) . . . . ?
C7 N2 C15 C16 152.00(13) . . . . ?
C7 N2 C22 O3 28.5(3) . . . . ?
C7 N2 C22 C17 -149.22(15) . . . . ?
C7 C6 C25 C26 74.2(2) . . . . ?
C7 C6 C25 C30 -105.21(18) . . . . ?
C7 C8 C9 C10 176.39(19) . . . . ?
C7 C8 C23 C24 -177.26(18) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C8 C23 C24 C11 0.8(3) . . . . ?
C9 C8 C23 C24 -1.0(3) . . . . ?
C9 C10 C11 C24 -1.1(4) . . . . ?
C10 C11 C24 C23 0.2(4) . . . . ?
C12 C1 C2 C3 -1.1(3) . . . . ?
C12 C13 B1 O1 21.3(2) . . . . ?
C12 C13 B1 O2 -157.39(18) . . . . ?
C13 C4 C5 N1 -57.3(2) . . . . ?
C15 N1 C5 C4 -63.60(19) . . . . ?
C15 N1 C6 C7 41.93(15) . . . . ?
C15 N1 C6 C25 168.29(13) . . . . ?
C15 N2 C7 C6 -2.62(17) . . . . ?
C15 N2 C7 C8 117.12(16) . . . . ?
C15 N2 C22 O3 168.46(17) . . . . ?
C15 N2 C22 C17 -9.22(19) . . . . ?
C15 C16 C17 C18 177.83(16) . . . . ?
C15 C16 C17 C22 -2.61(18) . . . . ?
C15 C16 C21 C20 -177.96(17) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C16 C17 C22 O3 -170.34(19) . . . . ?
C16 C17 C22 N2 7.21(19) . . . . ?
C17 C16 C21 C20 -3.6(3) . . . . ?
C17 C18 C19 C20 -1.6(3) . . . . ?
C18 C17 C22 O3 9.2(3) . . . . ?
C18 C17 C22 N2 -173.27(17) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C19 C20 C21 C16 2.4(3) . . . . ?
C21 C16 C17 C18 2.3(3) . . . . ?
C21 C16 C17 C22 -178.18(16) . . . . ?
C22 N2 C7 C6 137.58(16) . . . . ?
C22 N2 C7 C8 -102.68(19) . . . . ?
C22 N2 C15 N1 -116.20(15) . . . . ?
C22 N2 C15 C16 7.51(18) . . . . ?
C22 C17 C18 C19 -179.08(17) . . . . ?
C23 C8 C9 C10 0.1(3) . . . . ?
C25 C6 C7 N2 -150.05(14) . . . . ?
C25 C6 C7 C8 87.84(17) . . . . ?
C25 C26 C27 C28 1.6(3) . . . . ?
C26 C25 C30 C29 0.3(3) . . . . ?
C26 C27 C28 C29 -0.1(3) . . . . ?
C27 C28 C29 C30 -1.3(3) . . . . ?
C28 C29 C30 C25 1.2(3) . . . . ?
C30 C25 C26 C27 -1.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5(10)
2 0.5(10)

