# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_rad592_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2089907'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2022-06-07 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_audit_creation_date             2022-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H54 B2 N2 O6, 2(C3 H6 O)'
_chemical_formula_sum            'C54 H66 B2 N2 O8'
_chemical_formula_weight         892.70
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.1277(6)
_cell_length_b                   17.2960(13)
_cell_length_c                   18.0136(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.315(2)
_cell_angle_gamma                90
_cell_volume                     2532.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0568 before and 0.0510 after correction. The Ratio of minimum to maximum transmission is 0.8995. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30017
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.996
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  
'Bruker D8 Quest with a Photon 100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5284
_reflns_number_total             6270
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6270
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.034
_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)+(0.0566P)²+1.6733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1248
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C26-C27
 2.603 with sigma of 0.001
 C26A-C27A
 2.603 with sigma of 0.001
 O4A-C25A \\sim O4-C25
 with sigma of 0.004
 C26-C25 \\sim C27-C25 \\sim C26A-C25A \\sim C27A-C25A
 with sigma of 0.004
2. Restrained planarity
 C25A, O4A, C26A, C27A
 with sigma of 0.05
 C27, O4, C25, C26
 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
Uanis(C25A) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C27A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
4. Rigid body (RIGU) restrains
 C25A, C26A, C27A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O4A)=Sof(C25A)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27A)=
 Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(1)
 Sof(O4)=Sof(C25)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27A)=
 Sof(H27B)=Sof(H27C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3A), C6(H6), C8(H8), C9(H9), C11(H11), C13(H13), C23(H23), C24(H24)
6.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C26A(H26D,H26E,H26F), C27A(H27D,H27E,H27F)
6.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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
O1 O 0.25751(11) 0.62369(5) 0.63763(5) 0.01201(19) Uani 1 1 d . . . . .
O2 O 0.11450(11) 0.71103(5) 0.55030(5) 0.01189(19) Uani 1 1 d . . . . .
O3 O 0.56217(13) 0.45781(7) 0.79252(5) 0.0229(2) Uani 1 1 d . . . . .
H3 H 0.654163 0.435919 0.795909 0.034 Uiso 1 1 calc GR . . . .
N1 N 0.35535(13) 0.64737(6) 0.51037(6) 0.0105(2) Uani 1 1 d . . . . .
C1 C 0.38962(15) 0.57711(7) 0.64647(7) 0.0113(2) Uani 1 1 d . . . . .
C2 C 0.50902(15) 0.56803(7) 0.58972(7) 0.0121(2) Uani 1 1 d . . . . .
C3 C 0.49353(15) 0.61246(7) 0.52294(7) 0.0120(2) Uani 1 1 d . . . . .
H3A H 0.582051 0.616193 0.488905 0.014 Uiso 1 1 calc R . . . .
C4 C 0.31168(15) 0.70467(7) 0.45827(7) 0.0115(2) Uani 1 1 d . . . . .
C5 C 0.16855(15) 0.74016(7) 0.48428(7) 0.0112(2) Uani 1 1 d . . . . .
C6 C 0.41158(16) 0.53977(8) 0.71417(7) 0.0142(3) Uani 1 1 d . . . . .
H6 H 0.333107 0.546134 0.752577 0.017 Uiso 1 1 calc R . . . .
C7 C 0.54896(16) 0.49302(8) 0.72549(7) 0.0153(3) Uani 1 1 d . . . . .
C8 C 0.66803(16) 0.48353(8) 0.66989(7) 0.0160(3) Uani 1 1 d . . . . .
H8 H 0.760907 0.451210 0.678030 0.019 Uiso 1 1 calc R . . . .
C9 C 0.64788(15) 0.52172(8) 0.60365(7) 0.0142(2) Uani 1 1 d . . . . .
H9 H 0.729560 0.516743 0.566429 0.017 Uiso 1 1 calc R . . . .
C10 C 0.09331(15) 0.79915(7) 0.44294(7) 0.0121(2) Uani 1 1 d . . . . .
C11 C 0.17305(16) 0.81914(8) 0.37675(7) 0.0142(2) Uani 1 1 d . . . . .
H11 H 0.126100 0.859382 0.347663 0.017 Uiso 1 1 calc R . . . .
C12 C 0.31766(16) 0.78390(8) 0.35026(7) 0.0145(3) Uani 1 1 d . . . . .
C13 C 0.38788(15) 0.72487(7) 0.39236(7) 0.0129(2) Uani 1 1 d . . . . .
H13 H 0.484872 0.699249 0.376439 0.016 Uiso 1 1 calc R . . . .
C14 C -0.06778(16) 0.83654(8) 0.46866(7) 0.0147(3) Uani 1 1 d . . . . .
C15 C -0.04048(19) 0.87657(9) 0.54375(8) 0.0220(3) Uani 1 1 d . . . . .
H15A H -0.003948 0.838401 0.580510 0.033 Uiso 1 1 calc GR . . . .
H15B H -0.143741 0.900136 0.560144 0.033 Uiso 1 1 calc GR . . . .
H15C H 0.043686 0.916755 0.538548 0.033 Uiso 1 1 calc GR . . . .
C16 C -0.20079(17) 0.77369(9) 0.47661(8) 0.0205(3) Uani 1 1 d . . . . .
H16A H -0.215317 0.746925 0.429071 0.031 Uiso 1 1 calc GR . . . .
H16B H -0.304967 0.797722 0.491119 0.031 Uiso 1 1 calc GR . . . .
H16C H -0.166730 0.736436 0.514694 0.031 Uiso 1 1 calc GR . . . .
C17 C -0.13050(18) 0.89691(9) 0.41284(8) 0.0217(3) Uani 1 1 d . . . . .
H17A H -0.047859 0.937711 0.407129 0.033 Uiso 1 1 calc GR . . . .
H17B H -0.233231 0.919533 0.431012 0.033 Uiso 1 1 calc GR . . . .
H17C H -0.150451 0.872048 0.364743 0.033 Uiso 1 1 calc GR . . . .
C18 C 0.39437(17) 0.81126(8) 0.27715(7) 0.0176(3) Uani 1 1 d . . . . .
C19 C 0.44647(19) 0.89659(9) 0.28557(9) 0.0232(3) Uani 1 1 d . . . . .
H19A H 0.349955 0.928053 0.297612 0.035 Uiso 1 1 calc GR . . . .
H19B H 0.494358 0.914810 0.238929 0.035 Uiso 1 1 calc GR . . . .
H19C H 0.528209 0.901117 0.325537 0.035 Uiso 1 1 calc GR . . . .
C20 C 0.2704(2) 0.80411(9) 0.21299(8) 0.0245(3) Uani 1 1 d . . . . .
H20A H 0.239995 0.749708 0.206373 0.037 Uiso 1 1 calc GR . . . .
H20B H 0.320215 0.823614 0.167241 0.037 Uiso 1 1 calc GR . . . .
H20C H 0.171888 0.834436 0.224370 0.037 Uiso 1 1 calc GR . . . .
C21 C 0.54686(19) 0.76328(9) 0.25718(8) 0.0257(3) Uani 1 1 d . . . . .
H21A H 0.630487 0.769171 0.296170 0.038 Uiso 1 1 calc GR . . . .
H21B H 0.591332 0.781371 0.209799 0.038 Uiso 1 1 calc GR . . . .
H21C H 0.516073 0.708677 0.252829 0.038 Uiso 1 1 calc GR . . . .
C22 C 0.08951(14) 0.56421(7) 0.53076(6) 0.0106(2) Uani 1 1 d . . . . .
C23 C 0.08869(15) 0.49139(7) 0.56502(7) 0.0122(2) Uani 1 1 d . . . . .
H23 H 0.148653 0.484396 0.609939 0.015 Uiso 1 1 calc R . . . .
C24 C 0.00257(15) 0.42908(7) 0.53512(7) 0.0125(2) Uani 1 1 d . . . . .
H24 H 0.006189 0.380658 0.559967 0.015 Uiso 1 1 calc R . . . .
B1 B 0.19786(16) 0.63534(8) 0.56170(7) 0.0107(3) Uani 1 1 d . . . . .
O4 O 0.8722(3) 0.4005(3) 0.8226(3) 0.0259(6) Uani 0.760(4) 1 d D . P A 1
C25 C 1.0070(3) 0.37184(14) 0.81012(12) 0.0255(5) Uani 0.760(4) 1 d D . P A 1
C26 C 1.0498(3) 0.34184(19) 0.73370(12) 0.0515(9) Uani 0.760(4) 1 d D . P A 1
H26A H 0.952766 0.345217 0.701301 0.077 Uiso 0.760(4) 1 calc GR . P A 1
H26B H 1.085264 0.287829 0.737441 0.077 Uiso 0.760(4) 1 calc GR . P A 1
H26C H 1.138922 0.373056 0.712875 0.077 Uiso 0.760(4) 1 calc GR . P A 1
C27 C 1.1366(4) 0.3684(3) 0.87046(15) 0.0894(16) Uani 0.760(4) 1 d D . P A 1
H27A H 1.097279 0.395883 0.914474 0.134 Uiso 0.760(4) 1 calc GR . P A 1
H27B H 1.238019 0.392663 0.852770 0.134 Uiso 0.760(4) 1 calc GR . P A 1
H27C H 1.158644 0.314255 0.883270 0.134 Uiso 0.760(4) 1 calc GR . P A 1
O4A O 0.8725(14) 0.3922(12) 0.8115(12) 0.062(7) Uani 0.240(4) 1 d D U P A 2
C25A C 1.0044(11) 0.3872(5) 0.8443(5) 0.051(3) Uani 0.240(4) 1 d D U P A 2
C26A C 1.1395(17) 0.3422(9) 0.8067(7) 0.104(5) Uani 0.240(4) 1 d D U P A 2
H26D H 1.135916 0.288191 0.823068 0.155 Uiso 0.240(4) 1 calc GR . P A 2
H26E H 1.246439 0.364682 0.819900 0.155 Uiso 0.240(4) 1 calc GR . P A 2
H26F H 1.123964 0.344536 0.752777 0.155 Uiso 0.240(4) 1 calc GR . P A 2
C27A C 1.0374(16) 0.4222(8) 0.9198(6) 0.083(4) Uani 0.240(4) 1 d D U P A 2
H27D H 1.133193 0.456530 0.917013 0.124 Uiso 0.240(4) 1 calc GR . P A 2
H27E H 1.059428 0.380950 0.955799 0.124 Uiso 0.240(4) 1 calc GR . P A 2
H27F H 0.941140 0.451964 0.935633 0.124 Uiso 0.240(4) 1 calc GR . P A 2


_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 C1 1.3511(15) . ?
O1 B1 1.4627(16) . ?
O2 C5 1.3664(14) . ?
O2 B1 1.4877(16) . ?
O3 H3 0.8400 . ?
O3 C7 1.3559(16) . ?
N1 C3 1.2940(16) . ?
N1 C4 1.4090(16) . ?
N1 B1 1.5968(17) . ?
C1 C2 1.4221(17) . ?
C1 C6 1.3905(17) . ?
C2 C3 1.4324(17) . ?
C2 C9 1.4054(17) . ?
C3 H3A 0.9500 . ?
C4 C5 1.3985(17) . ?
C4 C13 1.3869(17) . ?
C5 C10 1.4015(17) . ?
C6 H6 0.9500 . ?
C6 C7 1.3928(18) . ?
C7 C8 1.4062(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.3729(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.4034(18) . ?
C10 C14 1.5342(17) . ?
C11 H11 0.9500 . ?
C11 C12 1.4095(18) . ?
C12 C13 1.3922(18) . ?
C12 C18 1.5351(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.5347(19) . ?
C14 C16 1.5403(19) . ?
C14 C17 1.5349(19) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.543(2) . ?
C18 C20 1.534(2) . ?
C18 C21 1.536(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.4025(17) . ?
C22 C24 1.4043(17) 3_566 ?
C22 B1 1.6107(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.3919(18) . ?
C24 H24 0.9500 . ?
O4 C25 1.224(4) . ?
C25 C26 1.513(2) . ?
C25 C27 1.511(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O4A C25A 1.224(5) . ?
C25A C26A 1.510(4) . ?
C25A C27A 1.512(4) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 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
C1 O1 B1 116.84(9) . . ?
C5 O2 B1 107.24(9) . . ?
C7 O3 H3 109.5 . . ?
C3 N1 C4 131.29(11) . . ?
C3 N1 B1 122.39(10) . . ?
C4 N1 B1 106.11(10) . . ?
O1 C1 C2 121.74(11) . . ?
O1 C1 C6 118.58(11) . . ?
C6 C1 C2 119.62(11) . . ?
C1 C2 C3 119.16(11) . . ?
C9 C2 C1 119.02(11) . . ?
C9 C2 C3 121.50(11) . . ?
N1 C3 C2 118.00(11) . . ?
N1 C3 H3A 121.0 . . ?
C2 C3 H3A 121.0 . . ?
C5 C4 N1 107.01(10) . . ?
C13 C4 N1 129.45(11) . . ?
C13 C4 C5 123.53(11) . . ?
O2 C5 C4 113.68(11) . . ?
O2 C5 C10 126.12(11) . . ?
C4 C5 C10 120.19(11) . . ?
C1 C6 H6 120.1 . . ?
C1 C6 C7 119.81(12) . . ?
C7 C6 H6 120.1 . . ?
O3 C7 C6 116.79(12) . . ?
O3 C7 C8 122.03(12) . . ?
C6 C7 C8 121.18(12) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 118.92(12) . . ?
C9 C8 H8 120.5 . . ?
C2 C9 H9 119.3 . . ?
C8 C9 C2 121.42(12) . . ?
C8 C9 H9 119.3 . . ?
C5 C10 C11 115.37(11) . . ?
C5 C10 C14 121.13(11) . . ?
C11 C10 C14 123.47(11) . . ?
C10 C11 H11 117.6 . . ?
C10 C11 C12 124.81(12) . . ?
C12 C11 H11 117.6 . . ?
C11 C12 C18 120.04(12) . . ?
C13 C12 C11 118.22(12) . . ?
C13 C12 C18 121.74(12) . . ?
C4 C13 C12 117.86(12) . . ?
C4 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
C10 C14 C15 109.69(11) . . ?
C10 C14 C16 109.34(11) . . ?
C10 C14 C17 111.71(11) . . ?
C15 C14 C16 109.55(11) . . ?
C15 C14 C17 108.44(11) . . ?
C17 C14 C16 108.08(11) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 C19 108.85(11) . . ?
C12 C18 C21 111.50(11) . . ?
C20 C18 C12 110.70(11) . . ?
C20 C18 C19 109.27(12) . . ?
C20 C18 C21 107.91(12) . . ?
C21 C18 C19 108.57(12) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 116.25(11) . 3_566 ?
C23 C22 B1 122.52(11) . . ?
C24 C22 B1 121.13(11) 3_566 . ?
C22 C23 H23 119.0 . . ?
C24 C23 C22 121.91(11) . . ?
C24 C23 H23 119.0 . . ?
C22 C24 H24 119.1 3_566 . ?
C23 C24 C22 121.84(11) . 3_566 ?
C23 C24 H24 119.1 . . ?
O1 B1 O2 113.49(10) . . ?
O1 B1 N1 107.26(10) . . ?
O1 B1 C22 113.34(10) . . ?
O2 B1 N1 99.86(9) . . ?
O2 B1 C22 112.13(10) . . ?
N1 B1 C22 109.74(10) . . ?
O4 C25 C26 121.0(3) . . ?
O4 C25 C27 120.4(3) . . ?
C27 C25 C26 118.56(19) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O4A C25A C26A 117.2(14) . . ?
O4A C25A C27A 123.8(14) . . ?
C26A C25A C27A 119.0(4) . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
