# Supplementary Information (SI) for RSC Advances.
# 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_sb_1930_10102024
_database_code_depnum_ccdc_archive 'CCDC 2426927'
loop_
_audit_author_name
_audit_author_address
'Srinivasarao Arulananda Babu'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2025-02-25 deposited with the CCDC.	2025-06-10 downloaded from the CCDC.
;
_audit_creation_date             2024-11-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        C39H36BN3O5
_chemical_formula_moiety         'C39 H36 B N3 O5'
_chemical_formula_sum            'C39 H36 B N3 O5'
_chemical_formula_weight         637.52
_chemical_absolute_configuration syn
_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.619(3)
_cell_length_b                   6.8032(17)
_cell_length_c                   17.129(3)
_cell_angle_alpha                90.073(17)
_cell_angle_beta                 97.420(16)
_cell_angle_gamma                89.77(2)
_cell_volume                     1689.3(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    443
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.4840
_cell_measurement_theta_min      2.7790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.1959
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10152
_diffrn_reflns_point_group_measured_fraction_full 0.877
_diffrn_reflns_point_group_measured_fraction_max 0.687
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.915
_diffrn_reflns_theta_min         2.810
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00 -16.00   0.30   30.00    --   29.89  54.00   0.00  170
  2  ω    -69.00 112.80   0.30   30.00    --   29.89  54.00 150.00  606
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0115974000
_diffrn_orient_matrix_UB_12      0.0027761000
_diffrn_orient_matrix_UB_13      0.0414937000
_diffrn_orient_matrix_UB_21      0.0457987000
_diffrn_orient_matrix_UB_22      -0.0289597000
_diffrn_orient_matrix_UB_23      -0.0041054000
_diffrn_orient_matrix_UB_31      0.0127293000
_diffrn_orient_matrix_UB_32      0.1001193000
_diffrn_orient_matrix_UB_33      -0.0023050000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.428
_reflns_Friedel_fraction_full    0.729
_reflns_Friedel_fraction_max     0.444
_reflns_number_gt                2396
_reflns_number_total             8670
_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       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 521 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8670
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2726
_refine_ls_R_factor_gt           0.0908
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0591P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.2775
_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 Ternary CH refined with riding coordinates:
 C00L(H00L), C00P(H00P)
2.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00H(H00H), C00I(H00I), C00N(H00N), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C012(H012), C015(H015), C016(H016), C018(H018)
2.c Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C019(H01D,H01E,H01F), C01A(H01G,H01H,H01I), C01B(H01J,
 H01K,H01L), C01C(H01M,H01N,H01O)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
O001 O 0.5534(4) 1.1428(10) 0.3390(4) 0.091(2) Uani 1 1 d . . . . .
N002 N 0.8695(5) 0.2622(12) 0.4115(4) 0.072(2) Uani 1 1 d . . . . .
O003 O 0.6010(5) 0.5882(11) 0.2008(4) 0.098(2) Uani 1 1 d . . . . .
O004 O 0.7759(4) 0.8915(10) 0.2902(4) 0.093(2) Uani 1 1 d . . . . .
N005 N 0.7995(5) 0.6008(12) 0.3559(4) 0.070(2) Uani 1 1 d . . . . .
O006 O 0.8357(5) 0.2827(10) 1.0223(3) 0.097(2) Uani 1 1 d . . . . .
N007 N 0.5909(4) 0.8476(10) 0.2860(4) 0.0604(17) Uani 1 1 d . . . . .
O008 O 0.7936(5) -0.0216(10) 0.9773(3) 0.094(2) Uani 1 1 d . . . . .
C009 C 0.7125(5) 0.4377(13) 0.6331(5) 0.062(2) Uani 1 1 d . . . . .
C00A C 0.7370(5) 0.3735(13) 0.7159(5) 0.062(2) Uani 1 1 d . . . . .
C00B C 0.5492(6) 1.0336(14) 0.2851(5) 0.070(2) Uani 1 1 d . . . . .
C00C C 0.9255(6) 0.3728(13) 0.3728(5) 0.068(2) Uani 1 1 d . . . . .
C00D C 0.7484(6) 0.7563(14) 0.3285(5) 0.069(2) Uani 1 1 d . . . . .
C00E C 0.7831(6) 0.2484(13) 0.8743(5) 0.063(2) Uani 1 1 d . . . . .
C00F C 0.7224(5) 0.1814(13) 0.7376(5) 0.063(2) Uani 1 1 d . . . . .
H00F H 0.695908 0.092837 0.700007 0.076 Uiso 1 1 calc R U . . .
C00G C 0.6520(5) 0.5447(13) 0.4736(5) 0.063(2) Uani 1 1 d . . . . .
C00H C 0.7464(5) 0.1194(13) 0.8138(5) 0.065(2) Uani 1 1 d . . . . .
H00H H 0.738257 -0.012052 0.825922 0.078 Uiso 1 1 calc R U . . .
C00I C 0.6861(5) 0.3565(13) 0.4938(5) 0.065(2) Uani 1 1 d . . . . .
H00I H 0.688317 0.263394 0.454301 0.078 Uiso 1 1 calc R U . . .
C00J C 0.5722(6) 0.7493(14) 0.2143(5) 0.068(2) Uani 1 1 d . . . . .
C00K C 0.4980(6) 1.0506(15) 0.2047(5) 0.071(2) Uani 1 1 d . . . . .
C00L C 0.6510(5) 0.7712(13) 0.3545(5) 0.065(2) Uani 1 1 d . . . . .
H00L H 0.654245 0.873447 0.395049 0.078 Uiso 1 1 calc R U . . .
C00M C 0.5102(6) 0.8826(15) 0.1628(5) 0.071(2) Uani 1 1 d . . . . .
C00N C 0.7168(5) 0.3048(13) 0.5713(5) 0.064(2) Uani 1 1 d . . . . .
H00N H 0.740711 0.179457 0.582313 0.076 Uiso 1 1 calc R U . . .
C00O C 0.8910(6) 0.5578(14) 0.3415(5) 0.068(2) Uani 1 1 d . . . . .
C00P C 0.6100(5) 0.5885(14) 0.3892(5) 0.068(2) Uani 1 1 d . . . . .
H00P H 0.621312 0.475002 0.356423 0.082 Uiso 1 1 calc R U . . .
C00Q C 1.0178(6) 0.3196(16) 0.3633(5) 0.076(3) Uani 1 1 d . . . . .
C00R C 0.9450(6) 0.6735(14) 0.3016(5) 0.074(3) Uani 1 1 d . . . . .
H00R H 0.921743 0.791229 0.279599 0.088 Uiso 1 1 calc R U . . .
C00S C 1.0370(6) 0.6152(18) 0.2935(6) 0.089(3) Uani 1 1 d . . . . .
H00S H 1.073446 0.696503 0.266823 0.107 Uiso 1 1 calc R U . . .
C00T C 0.6806(6) 0.6258(14) 0.6133(5) 0.077(3) Uani 1 1 d . . . . .
H00T H 0.677990 0.718899 0.652800 0.092 Uiso 1 1 calc R U . . .
C00U C 0.7763(6) 0.5030(14) 0.7738(5) 0.081(3) Uani 1 1 d . . . . .
H00U H 0.787064 0.632589 0.760565 0.097 Uiso 1 1 calc R U . . .
C00V C 0.6519(6) 0.6779(13) 0.5341(5) 0.072(2) Uani 1 1 d . . . . .
H00V H 0.632447 0.806050 0.522516 0.087 Uiso 1 1 calc R U . . .
C00W C 0.4695(7) 0.8595(17) 0.0856(6) 0.088(3) Uani 1 1 d . . . . .
H00W H 0.478690 0.744752 0.058031 0.105 Uiso 1 1 calc R U . . .
C00X C 1.0711(7) 0.4478(18) 0.3232(6) 0.092(3) Uani 1 1 d . . . . .
H00X H 1.131599 0.413617 0.317608 0.111 Uiso 1 1 calc R U . . .
C00Y C 0.9027(6) 0.0930(15) 0.4432(6) 0.081(3) Uani 1 1 d . . . . .
H00Y H 0.864566 0.017013 0.470421 0.098 Uiso 1 1 calc R U . . .
C00Z C 0.7997(6) 0.4399(14) 0.8518(5) 0.080(3) Uani 1 1 d . . . . .
H00Z H 0.826823 0.528099 0.889298 0.096 Uiso 1 1 calc R U . . .
C010 C 0.9917(8) 0.0247(16) 0.4376(6) 0.088(3) Uani 1 1 d . . . . .
H010 H 1.011712 -0.095635 0.459385 0.106 Uiso 1 1 calc R U . . .
C011 C 0.8341(8) -0.0526(14) 1.0602(5) 0.089(3) Uani 1 1 d . . . . .
C012 C 1.0495(7) 0.1390(16) 0.3993(6) 0.088(3) Uani 1 1 d . . . . .
H012 H 1.109750 0.097745 0.396825 0.106 Uiso 1 1 calc R U . . .
C013 C 0.5054(5) 0.6080(18) 0.3903(6) 0.099(4) Uani 1 1 d . . . . .
H01A H 0.480713 0.483257 0.403087 0.149 Uiso 1 1 calc R U . . .
H01B H 0.476584 0.649523 0.339429 0.149 Uiso 1 1 calc R U . . .
H01C H 0.493503 0.703482 0.429127 0.149 Uiso 1 1 calc R U . . .
B014 B 0.8066(8) 0.1708(19) 0.9584(6) 0.076(3) Uani 1 1 d . . . . .
C015 C 0.4157(8) 1.007(2) 0.0505(7) 0.102(4) Uani 1 1 d . . . . .
H015 H 0.385612 0.991100 -0.000336 0.122 Uiso 1 1 calc R U . . .
C016 C 0.4468(7) 1.2046(16) 0.1698(6) 0.094(3) Uani 1 1 d . . . . .
H016 H 0.439253 1.320181 0.197314 0.112 Uiso 1 1 calc R U . . .
C017 C 0.8354(10) 0.1579(17) 1.0943(6) 0.115(4) Uani 1 1 d . . . . .
C018 C 0.4059(8) 1.182(2) 0.0907(7) 0.107(4) Uani 1 1 d . . . . .
H018 H 0.372220 1.285091 0.065485 0.129 Uiso 1 1 calc R U . . .
C019 C 0.7772(9) -0.2054(19) 1.0926(6) 0.136(5) Uani 1 1 d . . . . .
H01D H 0.713730 -0.164839 1.085702 0.203 Uiso 1 1 calc R U . . .
H01E H 0.797922 -0.222830 1.147693 0.203 Uiso 1 1 calc R U . . .
H01F H 0.783285 -0.327311 1.065422 0.203 Uiso 1 1 calc R U . . .
C01A C 0.9117(11) 0.210(2) 1.1537(7) 0.190(9) Uani 1 1 d . . . . .
H01G H 0.968490 0.203554 1.131217 0.286 Uiso 1 1 calc R U . . .
H01H H 0.914223 0.120483 1.197075 0.286 Uiso 1 1 calc R U . . .
H01I H 0.902732 0.341617 1.171954 0.286 Uiso 1 1 calc R U . . .
C01B C 0.7364(12) 0.198(2) 1.1237(8) 0.209(10) Uani 1 1 d . . . . .
H01J H 0.735097 0.328042 1.145146 0.313 Uiso 1 1 calc R U . . .
H01K H 0.726663 0.103635 1.163506 0.313 Uiso 1 1 calc R U . . .
H01L H 0.688585 0.185243 1.080006 0.313 Uiso 1 1 calc R U . . .
C01C C 0.9340(9) -0.131(3) 1.0615(8) 0.185(8) Uani 1 1 d . . . . .
H01M H 0.932391 -0.260707 1.039148 0.277 Uiso 1 1 calc R U . . .
H01N H 0.963540 -0.136023 1.114888 0.277 Uiso 1 1 calc R U . . .
H01O H 0.967782 -0.045294 1.031353 0.277 Uiso 1 1 calc R U . . .
H005 H 0.772(5) 0.500(12) 0.374(4) 0.06(3) Uiso 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
O001 C00B 1.180(10) . ?
N002 C00C 1.350(10) . ?
N002 C00Y 1.336(11) . ?
O003 C00J 1.206(10) . ?
O004 C00D 1.229(10) . ?
N005 C00D 1.343(11) . ?
N005 C00O 1.419(10) . ?
N005 H005 0.87(8) . ?
O006 B014 1.355(12) . ?
O006 C017 1.498(12) . ?
N007 C00B 1.402(11) . ?
N007 C00J 1.393(10) . ?
N007 C00L 1.466(9) . ?
O008 C011 1.481(10) . ?
O008 B014 1.369(13) . ?
C009 C00A 1.484(10) . ?
C009 C00N 1.398(11) . ?
C009 C00T 1.387(11) . ?
C00A C00F 1.384(11) . ?
C00A C00U 1.394(11) . ?
C00B C00K 1.484(11) . ?
C00C C00O 1.433(11) . ?
C00C C00Q 1.425(11) . ?
C00D C00L 1.548(11) . ?
C00E C00H 1.410(11) . ?
C00E C00Z 1.390(12) . ?
C00E B014 1.531(13) . ?
C00F H00F 0.9300 . ?
C00F C00H 1.373(10) . ?
C00G C00I 1.400(11) . ?
C00G C00P 1.525(10) . ?
C00G C00V 1.376(11) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00I C00N 1.391(10) . ?
C00J C00M 1.488(12) . ?
C00K C00M 1.372(12) . ?
C00K C016 1.377(12) . ?
C00L H00L 0.9800 . ?
C00L C00P 1.536(11) . ?
C00M C00W 1.387(12) . ?
C00N H00N 0.9300 . ?
C00O C00R 1.363(11) . ?
C00P H00P 0.9800 . ?
C00P C013 1.538(10) . ?
C00Q C00X 1.409(13) . ?
C00Q C012 1.424(13) . ?
C00R H00R 0.9300 . ?
C00R C00S 1.424(12) . ?
C00S H00S 0.9300 . ?
C00S C00X 1.318(14) . ?
C00T H00T 0.9300 . ?
C00T C00V 1.412(11) . ?
C00U H00U 0.9300 . ?
C00U C00Z 1.404(11) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C015 1.365(14) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C010 1.395(12) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C012 1.378(13) . ?
C011 C017 1.545(14) . ?
C011 C019 1.486(13) . ?
C011 C01C 1.550(15) . ?
C012 H012 0.9300 . ?
C013 H01A 0.9600 . ?
C013 H01B 0.9600 . ?
C013 H01C 0.9600 . ?
C015 H015 0.9300 . ?
C015 C018 1.389(15) . ?
C016 H016 0.9300 . ?
C016 C018 1.416(14) . ?
C017 C01A 1.454(14) . ?
C017 C01B 1.615(18) . ?
C018 H018 0.9300 . ?
C019 H01D 0.9600 . ?
C019 H01E 0.9600 . ?
C019 H01F 0.9600 . ?
C01A H01G 0.9600 . ?
C01A H01H 0.9600 . ?
C01A H01I 0.9600 . ?
C01B H01J 0.9600 . ?
C01B H01K 0.9600 . ?
C01B H01L 0.9600 . ?
C01C H01M 0.9600 . ?
C01C H01N 0.9600 . ?
C01C H01O 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
C00Y N002 C00C 118.0(8) . . ?
C00D N005 C00O 126.4(8) . . ?
C00D N005 H005 119(5) . . ?
C00O N005 H005 113(5) . . ?
B014 O006 C017 108.2(8) . . ?
C00B N007 C00L 122.8(7) . . ?
C00J N007 C00B 112.8(7) . . ?
C00J N007 C00L 124.3(7) . . ?
B014 O008 C011 108.2(8) . . ?
C00N C009 C00A 120.2(8) . . ?
C00T C009 C00A 122.5(8) . . ?
C00T C009 C00N 117.2(8) . . ?
C00F C00A C009 120.6(8) . . ?
C00F C00A C00U 118.0(8) . . ?
C00U C00A C009 121.3(8) . . ?
O001 C00B N007 125.4(8) . . ?
O001 C00B C00K 130.3(9) . . ?
N007 C00B C00K 104.2(8) . . ?
N002 C00C C00O 118.0(8) . . ?
N002 C00C C00Q 124.0(9) . . ?
C00Q C00C C00O 118.0(8) . . ?
O004 C00D N005 124.8(8) . . ?
O004 C00D C00L 118.9(8) . . ?
N005 C00D C00L 116.0(8) . . ?
C00H C00E B014 119.6(8) . . ?
C00Z C00E C00H 116.3(8) . . ?
C00Z C00E B014 124.0(8) . . ?
C00A C00F H00F 119.4 . . ?
C00H C00F C00A 121.1(8) . . ?
C00H C00F H00F 119.4 . . ?
C00I C00G C00P 120.0(8) . . ?
C00V C00G C00I 116.7(7) . . ?
C00V C00G C00P 123.1(8) . . ?
C00E C00H H00H 118.9 . . ?
C00F C00H C00E 122.2(8) . . ?
C00F C00H H00H 118.9 . . ?
C00G C00I H00I 119.1 . . ?
C00N C00I C00G 121.9(8) . . ?
C00N C00I H00I 119.1 . . ?
O003 C00J N007 124.9(8) . . ?
O003 C00J C00M 129.7(8) . . ?
N007 C00J C00M 105.5(8) . . ?
C00M C00K C00B 109.8(8) . . ?
C00M C00K C016 120.3(9) . . ?
C016 C00K C00B 129.9(10) . . ?
N007 C00L C00D 105.7(6) . . ?
N007 C00L H00L 106.6 . . ?
N007 C00L C00P 111.9(6) . . ?
C00D C00L H00L 106.6 . . ?
C00P C00L C00D 118.8(7) . . ?
C00P C00L H00L 106.6 . . ?
C00K C00M C00J 107.7(8) . . ?
C00K C00M C00W 121.6(9) . . ?
C00W C00M C00J 130.6(9) . . ?
C009 C00N H00N 119.4 . . ?
C00I C00N C009 121.2(8) . . ?
C00I C00N H00N 119.4 . . ?
N005 C00O C00C 114.0(8) . . ?
C00R C00O N005 126.1(9) . . ?
C00R C00O C00C 119.9(8) . . ?
C00G C00P C00L 113.3(7) . . ?
C00G C00P H00P 108.2 . . ?
C00G C00P C013 106.5(7) . . ?
C00L C00P H00P 108.2 . . ?
C00L C00P C013 112.1(7) . . ?
C013 C00P H00P 108.2 . . ?
C00X C00Q C00C 119.5(9) . . ?
C00X C00Q C012 125.3(9) . . ?
C012 C00Q C00C 115.2(9) . . ?
C00O C00R H00R 119.8 . . ?
C00O C00R C00S 120.4(9) . . ?
C00S C00R H00R 119.8 . . ?
C00R C00S H00S 119.5 . . ?
C00X C00S C00R 121.0(10) . . ?
C00X C00S H00S 119.5 . . ?
C009 C00T H00T 119.5 . . ?
C009 C00T C00V 120.9(9) . . ?
C00V C00T H00T 119.5 . . ?
C00A C00U H00U 119.6 . . ?
C00A C00U C00Z 120.8(9) . . ?
C00Z C00U H00U 119.6 . . ?
C00G C00V C00T 122.0(8) . . ?
C00G C00V H00V 119.0 . . ?
C00T C00V H00V 119.0 . . ?
C00M C00W H00W 120.4 . . ?
C015 C00W C00M 119.2(10) . . ?
C015 C00W H00W 120.4 . . ?
C00Q C00X H00X 119.4 . . ?
C00S C00X C00Q 121.3(10) . . ?
C00S C00X H00X 119.4 . . ?
N002 C00Y H00Y 118.4 . . ?
N002 C00Y C010 123.3(9) . . ?
C010 C00Y H00Y 118.3 . . ?
C00E C00Z C00U 121.4(9) . . ?
C00E C00Z H00Z 119.3 . . ?
C00U C00Z H00Z 119.3 . . ?
C00Y C010 H010 120.7 . . ?
C012 C010 C00Y 118.7(9) . . ?
C012 C010 H010 120.7 . . ?
O008 C011 C017 102.4(8) . . ?
O008 C011 C019 106.5(8) . . ?
O008 C011 C01C 108.8(9) . . ?
C017 C011 C01C 110.2(11) . . ?
C019 C011 C017 119.3(10) . . ?
C019 C011 C01C 109.1(11) . . ?
C00Q C012 H012 119.6 . . ?
C010 C012 C00Q 120.7(9) . . ?
C010 C012 H012 119.6 . . ?
C00P C013 H01A 109.5 . . ?
C00P C013 H01B 109.5 . . ?
C00P C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
O006 B014 O008 112.7(9) . . ?
O006 B014 C00E 125.1(10) . . ?
O008 B014 C00E 122.1(9) . . ?
C00W C015 H015 120.0 . . ?
C00W C015 C018 120.0(11) . . ?
C018 C015 H015 120.0 . . ?
C00K C016 H016 121.0 . . ?
C00K C016 C018 118.1(11) . . ?
C018 C016 H016 121.0 . . ?
O006 C017 C011 102.5(8) . . ?
O006 C017 C01B 105.2(10) . . ?
C011 C017 C01B 107.6(11) . . ?
C01A C017 O006 110.6(10) . . ?
C01A C017 C011 117.7(11) . . ?
C01A C017 C01B 112.2(12) . . ?
C015 C018 C016 120.7(11) . . ?
C015 C018 H018 119.7 . . ?
C016 C018 H018 119.7 . . ?
C011 C019 H01D 109.5 . . ?
C011 C019 H01E 109.5 . . ?
C011 C019 H01F 109.5 . . ?
H01D C019 H01E 109.5 . . ?
H01D C019 H01F 109.5 . . ?
H01E C019 H01F 109.5 . . ?
C017 C01A H01G 109.5 . . ?
C017 C01A H01H 109.5 . . ?
C017 C01A H01I 109.5 . . ?
H01G C01A H01H 109.5 . . ?
H01G C01A H01I 109.5 . . ?
H01H C01A H01I 109.5 . . ?
C017 C01B H01J 109.5 . . ?
C017 C01B H01K 109.5 . . ?
C017 C01B H01L 109.5 . . ?
H01J C01B H01K 109.5 . . ?
H01J C01B H01L 109.5 . . ?
H01K C01B H01L 109.5 . . ?
C011 C01C H01M 109.5 . . ?
C011 C01C H01N 109.5 . . ?
C011 C01C H01O 109.5 . . ?
H01M C01C H01N 109.5 . . ?
H01M C01C H01O 109.5 . . ?
H01N C01C H01O 109.5 . . ?

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
O001 C00B C00K C00M -177.1(10) . . . . ?
O001 C00B C00K C016 5.1(17) . . . . ?
N002 C00C C00O N005 -0.1(11) . . . . ?
N002 C00C C00O C00R -179.6(8) . . . . ?
N002 C00C C00Q C00X -178.7(9) . . . . ?
N002 C00C C00Q C012 -1.1(13) . . . . ?
N002 C00Y C010 C012 1.7(15) . . . . ?
O003 C00J C00M C00K -179.5(10) . . . . ?
O003 C00J C00M C00W -0.6(17) . . . . ?
O004 C00D C00L N007 42.7(10) . . . . ?
O004 C00D C00L C00P 169.3(8) . . . . ?
N005 C00D C00L N007 -142.6(8) . . . . ?
N005 C00D C00L C00P -16.1(11) . . . . ?
N005 C00O C00R C00S 178.1(9) . . . . ?
N007 C00B C00K C00M 0.1(10) . . . . ?
N007 C00B C00K C016 -177.7(9) . . . . ?
N007 C00J C00M C00K 1.7(10) . . . . ?
N007 C00J C00M C00W -179.4(9) . . . . ?
N007 C00L C00P C00G -161.0(7) . . . . ?
N007 C00L C00P C013 -40.4(10) . . . . ?
O008 C011 C017 O006 -23.8(11) . . . . ?
O008 C011 C017 C01A -145.3(11) . . . . ?
O008 C011 C017 C01B 86.8(10) . . . . ?
C009 C00A C00F C00H 178.8(7) . . . . ?
C009 C00A C00U C00Z -179.6(8) . . . . ?
C009 C00T C00V C00G 1.7(14) . . . . ?
C00A C009 C00N C00I 174.0(8) . . . . ?
C00A C009 C00T C00V -175.7(8) . . . . ?
C00A C00F C00H C00E 2.9(12) . . . . ?
C00A C00U C00Z C00E -1.2(14) . . . . ?
C00B N007 C00J O003 179.4(9) . . . . ?
C00B N007 C00J C00M -1.7(10) . . . . ?
C00B N007 C00L C00D -113.3(8) . . . . ?
C00B N007 C00L C00P 116.1(9) . . . . ?
C00B C00K C00M C00J -1.1(10) . . . . ?
C00B C00K C00M C00W 179.9(8) . . . . ?
C00B C00K C016 C018 179.0(9) . . . . ?
C00C N002 C00Y C010 -0.6(14) . . . . ?
C00C C00O C00R C00S -2.5(13) . . . . ?
C00C C00Q C00X C00S -0.8(15) . . . . ?
C00C C00Q C012 C010 2.2(13) . . . . ?
C00D N005 C00O C00C -174.9(8) . . . . ?
C00D N005 C00O C00R 4.5(14) . . . . ?
C00D C00L C00P C00G 75.4(10) . . . . ?
C00D C00L C00P C013 -164.0(8) . . . . ?
C00F C00A C00U C00Z -0.4(13) . . . . ?
C00G C00I C00N C009 1.9(12) . . . . ?
C00H C00E C00Z C00U 3.4(13) . . . . ?
C00H C00E B014 O006 -175.0(9) . . . . ?
C00H C00E B014 O008 0.4(15) . . . . ?
C00I C00G C00P C00L -128.5(8) . . . . ?
C00I C00G C00P C013 107.8(9) . . . . ?
C00I C00G C00V C00T -3.0(13) . . . . ?
C00J N007 C00B O001 178.4(9) . . . . ?
C00J N007 C00B C00K 1.0(9) . . . . ?
C00J N007 C00L C00D 63.7(10) . . . . ?
C00J N007 C00L C00P -67.0(10) . . . . ?
C00J C00M C00W C015 -178.9(10) . . . . ?
C00K C00M C00W C015 -0.2(15) . . . . ?
C00K C016 C018 C015 1.5(17) . . . . ?
C00L N007 C00B O001 -4.3(14) . . . . ?
C00L N007 C00B C00K 178.3(7) . . . . ?
C00L N007 C00J O003 2.1(14) . . . . ?
C00L N007 C00J C00M -179.0(7) . . . . ?
C00M C00K C016 C018 1.4(14) . . . . ?
C00M C00W C015 C018 3.1(17) . . . . ?
C00N C009 C00A C00F -30.6(11) . . . . ?
C00N C009 C00A C00U 148.6(8) . . . . ?
C00N C009 C00T C00V 1.3(12) . . . . ?
C00O N005 C00D O004 -4.4(15) . . . . ?
C00O N005 C00D C00L -178.7(8) . . . . ?
C00O C00C C00Q C00X -0.7(13) . . . . ?
C00O C00C C00Q C012 176.9(8) . . . . ?
C00O C00R C00S C00X 1.0(15) . . . . ?
C00P C00G C00I C00N -173.7(7) . . . . ?
C00P C00G C00V C00T 171.8(8) . . . . ?
C00Q C00C C00O N005 -178.2(8) . . . . ?
C00Q C00C C00O C00R 2.3(12) . . . . ?
C00R C00S C00X C00Q 0.7(17) . . . . ?
C00T C009 C00A C00F 146.3(9) . . . . ?
C00T C009 C00A C00U -34.5(12) . . . . ?
C00T C009 C00N C00I -3.1(12) . . . . ?
C00U C00A C00F C00H -0.5(12) . . . . ?
C00V C00G C00I C00N 1.2(12) . . . . ?
C00V C00G C00P C00L 56.9(11) . . . . ?
C00V C00G C00P C013 -66.8(11) . . . . ?
C00W C015 C018 C016 -3.8(18) . . . . ?
C00X C00Q C012 C010 179.5(9) . . . . ?
C00Y N002 C00C C00O -177.6(8) . . . . ?
C00Y N002 C00C C00Q 0.4(13) . . . . ?
C00Y C010 C012 C00Q -2.5(15) . . . . ?
C00Z C00E C00H C00F -4.2(12) . . . . ?
C00Z C00E B014 O006 8.2(16) . . . . ?
C00Z C00E B014 O008 -176.5(10) . . . . ?
C011 O008 B014 O006 -11.4(13) . . . . ?
C011 O008 B014 C00E 172.8(9) . . . . ?
C012 C00Q C00X C00S -178.1(10) . . . . ?
B014 O006 C017 C011 18.5(12) . . . . ?
B014 O006 C017 C01A 144.8(12) . . . . ?
B014 O006 C017 C01B -93.8(12) . . . . ?
B014 O008 C011 C017 22.1(12) . . . . ?
B014 O008 C011 C019 148.1(10) . . . . ?
B014 O008 C011 C01C -94.5(12) . . . . ?
B014 C00E C00H C00F 178.7(8) . . . . ?
B014 C00E C00Z C00U -179.7(9) . . . . ?
C016 C00K C00M C00J 176.9(8) . . . . ?
C016 C00K C00M C00W -2.1(14) . . . . ?
C017 O006 B014 O008 -5.2(13) . . . . ?
C017 O006 B014 C00E 170.5(10) . . . . ?
C019 C011 C017 O006 -141.0(10) . . . . ?
C019 C011 C017 C01A 97.5(15) . . . . ?
C019 C011 C017 C01B -30.4(14) . . . . ?
C01C C011 C017 O006 91.8(11) . . . . ?
C01C C011 C017 C01A -29.8(15) . . . . ?
C01C C011 C017 C01B -157.6(10) . . . . ?

_olex2_submission_original_sample_id sb_1930_10102024
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.037
_oxdiff_exptl_absorpt_empirical_full_min 0.965
