# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_NH2
_database_code_depnum_ccdc_archive 'CCDC 2291486'
loop_
_audit_author_name
_audit_author_address
'RAMAR ARUMUGAM'
;Tata Institute of Fundamental Research
India
;
_audit_update_record             
;
2025-09-12 deposited with the CCDC.	2026-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H30 B N'
_chemical_formula_weight         391.34

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'

_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                   8.3646(17)
_cell_length_b                   8.5059(17)
_cell_length_c                   32.466(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.079(12)
_cell_angle_gamma                90
_cell_volume                     2309.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1305
_cell_measurement_theta_min      3.6370
_cell_measurement_theta_max      24.5770

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4358
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.470
_diffrn_reflns_theta_max         23.817
_diffrn_reflns_theta_full        23.817
_diffrn_measured_fraction_theta_max 0.791
_diffrn_measured_fraction_theta_full 0.791
_diffrn_reflns_Laue_measured_fraction_max 0.791
_diffrn_reflns_Laue_measured_fraction_full 0.791
_diffrn_reflns_point_group_measured_fraction_max 0.791
_diffrn_reflns_point_group_measured_fraction_full 0.791
_reflns_number_total             2824
_reflns_number_gt                1820
_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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1365P)²+3.7371P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.016(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2824
_refine_ls_number_parameters     278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0867
_refine_ls_wR_factor_ref         0.2725
_refine_ls_wR_factor_gt          0.2465
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_restrained_S_all      0.914
_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
N1 N 1.0351(9) 0.5295(8) 0.28141(17) 0.120(2) Uani 1 1 d . . . . .
H1A H 1.079302 0.439843 0.276605 0.144 Uiso 1 1 d R U . . .
H1B H 0.940342 0.514313 0.291034 0.144 Uiso 1 1 d R U . . .
C1 C 1.0262(8) 0.6092(7) 0.24554(17) 0.0771(17) Uani 1 1 d . . . . .
C2 C 1.1632(7) 0.6257(5) 0.21918(14) 0.0594(14) Uani 1 1 d . . . . .
C3 C 1.3119(9) 0.5575(7) 0.22988(19) 0.0804(18) Uani 1 1 d . . . . .
H3 H 1.319133 0.495212 0.253356 0.097 Uiso 1 1 calc R U . . .
C4 C 1.4422(9) 0.5809(8) 0.2069(2) 0.091(2) Uani 1 1 d . . . . .
H4 H 1.539652 0.537010 0.214525 0.109 Uiso 1 1 calc R U . . .
C5 C 1.4303(8) 0.6715(7) 0.17135(17) 0.0782(17) Uani 1 1 d . . . . .
H5 H 1.521357 0.686599 0.155412 0.094 Uiso 1 1 calc R U . . .
C6 C 1.2918(7) 0.7386(6) 0.15909(16) 0.0644(14) Uani 1 1 d . . . . .
H6 H 1.289126 0.800343 0.135464 0.077 Uiso 1 1 calc R U . . .
C7 C 1.1503(7) 0.7145(5) 0.18236(15) 0.0585(14) Uani 1 1 d . . . . .
C8 C 1.0032(6) 0.7837(6) 0.16988(15) 0.0595(14) Uani 1 1 d . . . . .
C9 C 0.8772(7) 0.7686(7) 0.19801(16) 0.0721(16) Uani 1 1 d . . . . .
H9 H 0.781082 0.817493 0.191388 0.087 Uiso 1 1 calc R U . . .
C10 C 0.8841(8) 0.6865(7) 0.23504(17) 0.0807(18) Uani 1 1 d . . . . .
H10 H 0.796054 0.682962 0.252467 0.097 Uiso 1 1 calc R U . . .
C11 C 1.0498(6) 0.7925(5) 0.08605(14) 0.0571(13) Uani 1 1 d . . . . .
C12 C 1.0705(7) 0.6314(6) 0.07747(17) 0.0680(15) Uani 1 1 d . . . . .
C13 C 1.0010(9) 0.5034(6) 0.1048(2) 0.091(2) Uani 1 1 d . . . . .
H13A H 0.899168 0.536846 0.115221 0.136 Uiso 1 1 calc R U . . .
H13B H 1.072344 0.483840 0.127449 0.136 Uiso 1 1 calc R U . . .
H13C H 0.987745 0.408771 0.089082 0.136 Uiso 1 1 calc R U . . .
C14 C 1.1520(8) 0.5850(7) 0.04231(19) 0.0814(18) Uani 1 1 d . . . . .
H14 H 1.161103 0.477992 0.036854 0.098 Uiso 1 1 calc R U . . .
C15 C 1.2190(8) 0.6878(8) 0.01556(18) 0.0813(18) Uani 1 1 d . . . . .
C16 C 1.3154(11) 0.6343(10) -0.0213(2) 0.120(3) Uani 1 1 d . . . . .
H16A H 1.409775 0.697801 -0.023729 0.180 Uiso 1 1 calc R U . . .
H16B H 1.252015 0.644873 -0.045859 0.180 Uiso 1 1 calc R U . . .
H16C H 1.345479 0.526171 -0.017815 0.180 Uiso 1 1 calc R U . . .
C17 C 1.2004(7) 0.8475(7) 0.02335(16) 0.0742(16) Uani 1 1 d . . . . .
H17 H 1.246379 0.920123 0.005520 0.089 Uiso 1 1 calc R U . . .
C18 C 1.1145(6) 0.9012(5) 0.05722(15) 0.0592(14) Uani 1 1 d . . . . .
C19 C 1.0943(8) 1.0758(6) 0.06193(17) 0.0752(17) Uani 1 1 d . . . . .
H19A H 1.127293 1.106867 0.089064 0.113 Uiso 1 1 calc R U . . .
H19B H 0.983980 1.103040 0.057912 0.113 Uiso 1 1 calc R U . . .
H19C H 1.158623 1.128956 0.041821 0.113 Uiso 1 1 calc R U . . .
C20 C 0.8216(6) 0.9716(5) 0.12358(13) 0.0538(13) Uani 1 1 d . . . . .
C21 C 0.6855(7) 0.9421(6) 0.09938(15) 0.0607(14) Uani 1 1 d . . . . .
C22 C 0.6697(8) 0.7952(7) 0.07291(18) 0.0826(18) Uani 1 1 d . . . . .
H22A H 0.692813 0.703980 0.089289 0.124 Uiso 1 1 calc R U . . .
H22B H 0.743747 0.800864 0.050383 0.124 Uiso 1 1 calc R U . . .
H22C H 0.562713 0.788040 0.062353 0.124 Uiso 1 1 calc R U . . .
C23 C 0.5594(7) 1.0486(7) 0.09819(17) 0.0736(16) Uani 1 1 d . . . . .
H23 H 0.470330 1.025505 0.082130 0.088 Uiso 1 1 calc R U . . .
C24 C 0.5626(7) 1.1883(7) 0.12026(18) 0.0742(16) Uani 1 1 d . . . . .
C25 C 0.4266(10) 1.3037(9) 0.1176(3) 0.124(3) Uani 1 1 d . . . . .
H25A H 0.467568 1.408770 0.119832 0.185 Uiso 1 1 calc R U . . .
H25B H 0.352630 1.284322 0.139580 0.185 Uiso 1 1 calc R U . . .
H25C H 0.372945 1.291535 0.091622 0.185 Uiso 1 1 calc R U . . .
C26 C 0.6965(7) 1.2182(6) 0.14343(16) 0.0687(15) Uani 1 1 d . . . . .
H26 H 0.702333 1.312685 0.157784 0.082 Uiso 1 1 calc R U . . .
C27 C 0.8234(7) 1.1142(6) 0.14642(14) 0.0582(13) Uani 1 1 d . . . . .
C28 C 0.9643(8) 1.1583(6) 0.17274(17) 0.0760(16) Uani 1 1 d . . . . .
H28A H 1.061271 1.127992 0.159106 0.114 Uiso 1 1 calc R U . . .
H28B H 0.957116 1.105222 0.198767 0.114 Uiso 1 1 calc R U . . .
H28C H 0.964484 1.269898 0.177169 0.114 Uiso 1 1 calc R U . . .
B1 B 0.9641(8) 0.8504(6) 0.12597(17) 0.0574(15) 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
N1 C1 1.350(7) . ?
N1 H1A 0.8615 . ?
N1 H1B 0.8622 . ?
C1 C10 1.400(8) . ?
C1 C2 1.438(8) . ?
C2 C7 1.418(6) . ?
C2 C3 1.416(8) . ?
C3 C4 1.337(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.351(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.420(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.422(7) . ?
C8 C9 1.401(7) . ?
C8 B1 1.569(7) . ?
C9 C10 1.392(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.409(7) . ?
C11 C18 1.423(7) . ?
C11 B1 1.562(8) . ?
C12 C14 1.388(8) . ?
C12 C13 1.521(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.355(9) . ?
C14 H14 0.9300 . ?
C15 C17 1.391(8) . ?
C15 C16 1.515(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.391(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.503(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.405(7) . ?
C20 C27 1.422(6) . ?
C20 B1 1.578(8) . ?
C21 C23 1.391(7) . ?
C21 C22 1.522(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.388(8) . ?
C23 H23 0.9300 . ?
C24 C26 1.372(8) . ?
C24 C25 1.504(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.385(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.502(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
C1 N1 H1A 108.2 . . ?
C1 N1 H1B 109.8 . . ?
H1A N1 H1B 109.2 . . ?
N1 C1 C10 119.5(6) . . ?
N1 C1 C2 121.3(6) . . ?
C10 C1 C2 119.1(5) . . ?
C7 C2 C3 119.4(5) . . ?
C7 C2 C1 119.6(5) . . ?
C3 C2 C1 121.0(5) . . ?
C4 C3 C2 121.2(6) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.2(6) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 122.6(6) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C7 119.8(5) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 117.6(5) . . ?
C2 C7 C8 121.7(5) . . ?
C6 C7 C8 120.7(4) . . ?
C9 C8 C7 115.3(5) . . ?
C9 C8 B1 118.0(5) . . ?
C7 C8 B1 126.0(5) . . ?
C10 C9 C8 125.3(6) . . ?
C10 C9 H9 117.3 . . ?
C8 C9 H9 117.3 . . ?
C1 C10 C9 118.7(6) . . ?
C1 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C12 C11 C18 117.0(5) . . ?
C12 C11 B1 121.9(4) . . ?
C18 C11 B1 121.1(4) . . ?
C14 C12 C11 120.0(5) . . ?
C14 C12 C13 117.7(5) . . ?
C11 C12 C13 122.2(5) . . ?
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 . . ?
C15 C14 C12 123.2(5) . . ?
C15 C14 H14 118.4 . . ?
C12 C14 H14 118.4 . . ?
C14 C15 C17 117.9(6) . . ?
C14 C15 C16 122.3(6) . . ?
C17 C15 C16 119.8(6) . . ?
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 . . ?
C18 C17 C15 121.5(5) . . ?
C18 C17 H17 119.3 . . ?
C15 C17 H17 119.3 . . ?
C17 C18 C11 120.3(5) . . ?
C17 C18 C19 117.6(5) . . ?
C11 C18 C19 122.2(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C27 116.9(4) . . ?
C21 C20 B1 121.5(4) . . ?
C27 C20 B1 121.6(4) . . ?
C23 C21 C20 120.9(5) . . ?
C23 C21 C22 117.0(5) . . ?
C20 C21 C22 122.1(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C21 122.0(5) . . ?
C24 C23 H23 119.0 . . ?
C21 C23 H23 119.0 . . ?
C26 C24 C23 117.2(5) . . ?
C26 C24 C25 121.8(6) . . ?
C23 C24 C25 121.0(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 C27 123.0(5) . . ?
C24 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
C26 C27 C20 120.0(5) . . ?
C26 C27 C28 118.7(5) . . ?
C20 C27 C28 121.2(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C11 B1 C8 123.0(5) . . ?
C11 B1 C20 120.9(4) . . ?
C8 B1 C20 116.0(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
N1 C1 C2 C7 -178.1(6) . . . . ?
C10 C1 C2 C7 -2.4(8) . . . . ?
N1 C1 C2 C3 0.5(9) . . . . ?
C10 C1 C2 C3 176.2(5) . . . . ?
C7 C2 C3 C4 3.0(8) . . . . ?
C1 C2 C3 C4 -175.6(6) . . . . ?
C2 C3 C4 C5 -1.2(9) . . . . ?
C3 C4 C5 C6 0.5(9) . . . . ?
C4 C5 C6 C7 -1.4(8) . . . . ?
C3 C2 C7 C6 -3.8(7) . . . . ?
C1 C2 C7 C6 174.8(5) . . . . ?
C3 C2 C7 C8 179.1(5) . . . . ?
C1 C2 C7 C8 -2.3(7) . . . . ?
C5 C6 C7 C2 3.1(7) . . . . ?
C5 C6 C7 C8 -179.8(5) . . . . ?
C2 C7 C8 C9 4.9(7) . . . . ?
C6 C7 C8 C9 -172.0(5) . . . . ?
C2 C7 C8 B1 -165.2(5) . . . . ?
C6 C7 C8 B1 17.8(7) . . . . ?
C7 C8 C9 C10 -3.3(8) . . . . ?
B1 C8 C9 C10 167.7(5) . . . . ?
N1 C1 C10 C9 179.8(6) . . . . ?
C2 C1 C10 C9 4.0(9) . . . . ?
C8 C9 C10 C1 -1.1(10) . . . . ?
C18 C11 C12 C14 0.4(7) . . . . ?
B1 C11 C12 C14 -177.9(5) . . . . ?
C18 C11 C12 C13 -177.3(5) . . . . ?
B1 C11 C12 C13 4.3(8) . . . . ?
C11 C12 C14 C15 2.1(9) . . . . ?
C13 C12 C14 C15 179.9(6) . . . . ?
C12 C14 C15 C17 -2.0(10) . . . . ?
C12 C14 C15 C16 176.5(6) . . . . ?
C14 C15 C17 C18 -0.7(9) . . . . ?
C16 C15 C17 C18 -179.1(6) . . . . ?
C15 C17 C18 C11 3.1(8) . . . . ?
C15 C17 C18 C19 -177.1(5) . . . . ?
C12 C11 C18 C17 -2.9(7) . . . . ?
B1 C11 C18 C17 175.4(5) . . . . ?
C12 C11 C18 C19 177.3(5) . . . . ?
B1 C11 C18 C19 -4.3(7) . . . . ?
C27 C20 C21 C23 0.0(7) . . . . ?
B1 C20 C21 C23 178.7(5) . . . . ?
C27 C20 C21 C22 178.9(5) . . . . ?
B1 C20 C21 C22 -2.3(8) . . . . ?
C20 C21 C23 C24 0.7(8) . . . . ?
C22 C21 C23 C24 -178.4(5) . . . . ?
C21 C23 C24 C26 0.3(9) . . . . ?
C21 C23 C24 C25 178.3(6) . . . . ?
C23 C24 C26 C27 -1.9(9) . . . . ?
C25 C24 C26 C27 -180.0(6) . . . . ?
C24 C26 C27 C20 2.6(8) . . . . ?
C24 C26 C27 C28 -179.8(5) . . . . ?
C21 C20 C27 C26 -1.5(7) . . . . ?
B1 C20 C27 C26 179.7(5) . . . . ?
C21 C20 C27 C28 -179.0(5) . . . . ?
B1 C20 C27 C28 2.2(7) . . . . ?
C12 C11 B1 C8 47.1(7) . . . . ?
C18 C11 B1 C8 -131.2(5) . . . . ?
C12 C11 B1 C20 -127.9(5) . . . . ?
C18 C11 B1 C20 53.8(7) . . . . ?
C9 C8 B1 C11 -144.5(5) . . . . ?
C7 C8 B1 C11 25.5(7) . . . . ?
C9 C8 B1 C20 30.7(7) . . . . ?
C7 C8 B1 C20 -159.3(4) . . . . ?
C21 C20 B1 C11 55.4(7) . . . . ?
C27 C20 B1 C11 -125.9(5) . . . . ?
C21 C20 B1 C8 -119.9(5) . . . . ?
C27 C20 B1 C8 58.8(6) . . . . ?

_refine_diff_density_max         0.197
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.045



####################################################################### 
# 
# 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_COOH
_database_code_depnum_ccdc_archive 'CCDC 2487702'
loop_
_audit_author_name
_audit_author_address
'RAMAR ARUMUGAM'
;Tata Institute of Fundamental Research
India
;
_audit_update_record             
;
2025-09-12 deposited with the CCDC.	2026-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H29 B O2'
_chemical_formula_weight         420.33

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   8.3517(5)
_cell_length_b                   12.7415(5)
_cell_length_c                   13.5443(6)
_cell_angle_alpha                87.233(4)
_cell_angle_beta                 73.686(4)
_cell_angle_gamma                83.611(4)
_cell_volume                     1374.45(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8266
_cell_measurement_theta_min      2.9000
_cell_measurement_theta_max      29.9470

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.016
_exptl_crystal_F_000             448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.065
_exptl_absorpt_coefficient_mu    0.062
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88362
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22506
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.554
_diffrn_reflns_theta_max         30.592
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7517
_reflns_number_gt                5415
_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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.2000P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7517
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.4814
_refine_ls_R_factor_gt           0.4507
_refine_ls_wR_factor_ref         0.8231
_refine_ls_wR_factor_gt          0.7967
_refine_ls_goodness_of_fit_ref   4.342
_refine_ls_restrained_S_all      4.342
_refine_ls_shift/su_max          0.212
_refine_ls_shift/su_mean         0.037

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
O2 O 1.3680(10) 0.9649(6) 0.1265(6) 0.0165(18) Uiso 1 1 d . . . . .
H2 H 1.451286 0.993564 0.095304 0.025 Uiso 1 1 calc R U . . .
O1 O 1.3638(10) 0.9388(6) -0.0369(6) 0.0139(17) Uiso 1 1 d . . . . .
C11 C 1.2987(14) 0.9311(8) 0.0613(8) 0.012(2) Uiso 1 1 d . . . . .
C8 C 1.1487(14) 0.8780(8) 0.1065(8) 0.014(2) Uiso 1 1 d . . . . .
C1 C 0.8751(13) 0.7603(8) 0.2100(8) 0.010(2) Uiso 1 1 d . . . . .
C7 C 1.0381(13) 0.8467(8) 0.0491(8) 0.010(2) Uiso 1 1 d . . . . .
C2 C 0.9051(13) 0.7880(8) 0.1022(8) 0.012(2) Uiso 1 1 d . . . . .
C12 C 0.6988(14) 0.5876(8) 0.2200(8) 0.013(2) Uiso 1 1 d . . . . .
C21 C 0.6476(13) 0.7162(8) 0.3877(7) 0.0080(19) Uiso 1 1 d . . . . .
C9 C 1.1172(14) 0.8516(8) 0.2126(8) 0.012(2) Uiso 1 1 d . . . . .
H9 H 1.185093 0.872409 0.250432 0.015 Uiso 1 1 calc R U . . .
C28 C 0.5625(14) 0.8186(9) 0.4084(9) 0.015(2) Uiso 1 1 d . . . . .
C6 C 1.0613(14) 0.8759(9) -0.0538(9) 0.015(2) Uiso 1 1 d . . . . .
H6 H 1.153134 0.911540 -0.087770 0.017 Uiso 1 1 calc R U . . .
C19 C 0.5340(15) 0.5763(9) 0.2229(9) 0.015(2) Uiso 1 1 d . . . . .
C18 C 0.5020(15) 0.4931(9) 0.1678(9) 0.018(2) Uiso 1 1 d . . . . .
H18 H 0.391388 0.484498 0.171429 0.021 Uiso 1 1 calc R U . . .
C5 C 0.9517(16) 0.8533(9) -0.1058(9) 0.019(2) Uiso 1 1 d . . . . .
H5 H 0.966668 0.875693 -0.173909 0.023 Uiso 1 1 calc R U . . .
C3 C 0.7868(14) 0.7643(8) 0.0472(8) 0.012(2) Uiso 1 1 d . . . . .
H3 H 0.694780 0.728915 0.081340 0.014 Uiso 1 1 calc R U . . .
C22 C 0.6372(16) 0.6439(10) 0.4673(10) 0.021(3) Uiso 1 1 d . . . . .
C10 C 0.9797(13) 0.7927(8) 0.2602(8) 0.012(2) Uiso 1 1 d . . . . .
H10 H 0.960529 0.775432 0.329738 0.014 Uiso 1 1 calc R U . . .
C4 C 0.8095(15) 0.7934(9) -0.0541(9) 0.017(2) Uiso 1 1 d . . . . .
H4 H 0.736163 0.775520 -0.089620 0.020 Uiso 1 1 calc R U . . .
C13 C 0.8300(17) 0.5130(10) 0.1694(10) 0.022(3) Uiso 1 1 d . . . . .
C24 C 0.5403(15) 0.6722(9) 0.5684(9) 0.017(2) Uiso 1 1 d . . . . .
H24 H 0.539833 0.624077 0.622266 0.021 Uiso 1 1 calc R U . . .
C16 C 0.6273(17) 0.4245(10) 0.1091(10) 0.025(3) Uiso 1 1 d . . . . .
C27 C 0.4615(16) 0.8430(10) 0.5099(10) 0.020(2) Uiso 1 1 d . . . . .
H27 H 0.404568 0.910084 0.523049 0.024 Uiso 1 1 calc R U . . .
C20 C 0.3902(16) 0.6485(9) 0.2769(10) 0.020(2) Uiso 1 1 d . . . . .
H20A H 0.288877 0.625753 0.268806 0.030 Uiso 1 1 calc R U . . .
H20B H 0.384384 0.648530 0.348684 0.030 Uiso 1 1 calc R U . . .
H20C H 0.403122 0.718590 0.248496 0.030 Uiso 1 1 calc R U . . .
C29 C 0.5579(18) 0.9032(11) 0.3254(11) 0.026(3) Uiso 1 1 d . . . . .
H29A H 0.493384 0.966172 0.356622 0.040 Uiso 1 1 calc R U . . .
H29B H 0.670115 0.918447 0.290718 0.040 Uiso 1 1 calc R U . . .
H29C H 0.507264 0.878191 0.276767 0.040 Uiso 1 1 calc R U . . .
C15 C 0.7946(18) 0.4287(11) 0.1131(11) 0.026(3) Uiso 1 1 d . . . . .
H15 H 0.879831 0.378323 0.080222 0.031 Uiso 1 1 calc R U . . .
C23 C 0.7367(18) 0.5378(11) 0.4533(11) 0.028(3) Uiso 1 1 d . . . . .
H23A H 0.712179 0.499021 0.517422 0.042 Uiso 1 1 calc R U . . .
H23B H 0.707599 0.499576 0.402478 0.042 Uiso 1 1 calc R U . . .
H23C H 0.854204 0.546608 0.430938 0.042 Uiso 1 1 calc R U . . .
C25 C 0.4466(19) 0.7692(12) 0.5889(12) 0.032(3) Uiso 1 1 d . . . . .
C17 C 0.592(2) 0.3407(14) 0.0482(14) 0.042(4) Uiso 1 1 d . . . . .
H17A H 0.695879 0.301425 0.012835 0.063 Uiso 1 1 calc R U . . .
H17B H 0.521051 0.294017 0.093424 0.063 Uiso 1 1 calc R U . . .
H17C H 0.537475 0.372291 -0.000993 0.063 Uiso 1 1 calc R U . . .
B1 B 0.7421(16) 0.6830(9) 0.2710(9) 0.013(2) Uiso 1 1 d . . . . .
C14 C 1.0113(18) 0.5146(11) 0.1657(11) 0.028(3) Uiso 1 1 d . . . . .
H14A H 1.076569 0.455794 0.126758 0.043 Uiso 1 1 calc R U . . .
H14B H 1.050470 0.579275 0.133503 0.043 Uiso 1 1 calc R U . . .
H14C H 1.022661 0.509671 0.234373 0.043 Uiso 1 1 calc R U . . .
C26 C 0.332(3) 0.7994(17) 0.6877(17) 0.056(5) Uiso 1 1 d . . . . .
H26A H 0.281860 0.870301 0.682886 0.084 Uiso 1 1 calc R U . . .
H26B H 0.245836 0.752239 0.706880 0.084 Uiso 1 1 calc R U . . .
H26C H 0.392286 0.795565 0.738779 0.084 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
O2 C11 1.296(14) . ?
O2 H2 0.8200 . ?
O1 C11 1.292(13) . ?
C11 C8 1.456(15) . ?
C8 C9 1.417(15) . ?
C8 C7 1.461(15) . ?
C1 C10 1.355(15) . ?
C1 C2 1.443(14) . ?
C1 B1 1.592(16) . ?
C7 C6 1.391(15) . ?
C7 C2 1.413(14) . ?
C2 C3 1.456(15) . ?
C12 C19 1.389(16) . ?
C12 C13 1.409(17) . ?
C12 B1 1.551(16) . ?
C21 C22 1.374(16) . ?
C21 C28 1.414(14) . ?
C21 B1 1.609(15) . ?
C9 C10 1.424(15) . ?
C9 H9 0.9300 . ?
C28 C27 1.425(16) . ?
C28 C29 1.524(17) . ?
C6 C5 1.363(17) . ?
C6 H6 0.9300 . ?
C19 C18 1.416(16) . ?
C19 C20 1.466(16) . ?
C18 C16 1.374(18) . ?
C18 H18 0.9300 . ?
C5 C4 1.472(17) . ?
C5 H5 0.9300 . ?
C3 C4 1.370(16) . ?
C3 H3 0.9300 . ?
C22 C24 1.421(17) . ?
C22 C23 1.497(18) . ?
C10 H10 0.9300 . ?
C4 H4 0.9300 . ?
C13 C15 1.448(19) . ?
C13 C14 1.503(19) . ?
C24 C25 1.383(19) . ?
C24 H24 0.9300 . ?
C16 C15 1.42(2) . ?
C16 C17 1.48(2) . ?
C27 C25 1.38(2) . ?
C27 H27 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C15 H15 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 C26 1.45(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
C11 O2 H2 109.5 . . ?
O1 C11 O2 122.1(10) . . ?
O1 C11 C8 122.5(10) . . ?
O2 C11 C8 115.3(9) . . ?
C9 C8 C11 115.8(10) . . ?
C9 C8 C7 119.7(10) . . ?
C11 C8 C7 124.5(10) . . ?
C10 C1 C2 117.7(10) . . ?
C10 C1 B1 117.2(9) . . ?
C2 C1 B1 124.6(9) . . ?
C6 C7 C2 121.3(10) . . ?
C6 C7 C8 120.9(10) . . ?
C2 C7 C8 117.8(9) . . ?
C7 C2 C1 122.2(9) . . ?
C7 C2 C3 117.7(9) . . ?
C1 C2 C3 119.9(9) . . ?
C19 C12 C13 120.4(10) . . ?
C19 C12 B1 120.8(10) . . ?
C13 C12 B1 118.8(10) . . ?
C22 C21 C28 119.1(10) . . ?
C22 C21 B1 120.8(9) . . ?
C28 C21 B1 119.9(9) . . ?
C8 C9 C10 118.8(10) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C21 C28 C27 119.5(10) . . ?
C21 C28 C29 123.6(10) . . ?
C27 C28 C29 116.6(10) . . ?
C5 C6 C7 121.1(11) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.5 . . ?
C12 C19 C18 118.7(10) . . ?
C12 C19 C20 123.6(10) . . ?
C18 C19 C20 117.6(11) . . ?
C16 C18 C19 122.9(12) . . ?
C16 C18 H18 118.5 . . ?
C19 C18 H18 118.6 . . ?
C6 C5 C4 119.9(11) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C3 C2 120.9(10) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C21 C22 C24 119.9(11) . . ?
C21 C22 C23 122.1(11) . . ?
C24 C22 C23 117.9(11) . . ?
C1 C10 C9 123.8(10) . . ?
C1 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C3 C4 C5 118.9(11) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C12 C13 C15 119.8(12) . . ?
C12 C13 C14 124.9(11) . . ?
C15 C13 C14 115.3(12) . . ?
C25 C24 C22 122.0(12) . . ?
C25 C24 H24 119.0 . . ?
C22 C24 H24 119.0 . . ?
C18 C16 C15 118.9(12) . . ?
C18 C16 C17 122.2(13) . . ?
C15 C16 C17 118.7(13) . . ?
C25 C27 C28 121.3(12) . . ?
C25 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C16 C15 C13 118.7(12) . . ?
C16 C15 H15 120.7 . . ?
C13 C15 H15 120.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C25 C27 118.0(13) . . ?
C24 C25 C26 124.9(15) . . ?
C27 C25 C26 117.1(15) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 B1 C1 122.7(9) . . ?
C12 B1 C21 122.6(9) . . ?
C1 B1 C21 114.6(9) . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.4 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.3 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
O1 C11 C8 C9 164.2(10) . . . . ?
O2 C11 C8 C9 -12.0(14) . . . . ?
O1 C11 C8 C7 -12.6(17) . . . . ?
O2 C11 C8 C7 171.2(9) . . . . ?
C9 C8 C7 C6 176.9(10) . . . . ?
C11 C8 C7 C6 -6.5(16) . . . . ?
C9 C8 C7 C2 -1.8(14) . . . . ?
C11 C8 C7 C2 174.9(10) . . . . ?
C6 C7 C2 C1 -177.6(10) . . . . ?
C8 C7 C2 C1 1.0(15) . . . . ?
C6 C7 C2 C3 -3.6(15) . . . . ?
C8 C7 C2 C3 175.1(9) . . . . ?
C10 C1 C2 C7 0.0(15) . . . . ?
B1 C1 C2 C7 -172.3(10) . . . . ?
C10 C1 C2 C3 -173.9(9) . . . . ?
B1 C1 C2 C3 13.8(15) . . . . ?
C11 C8 C9 C10 -175.5(9) . . . . ?
C7 C8 C9 C10 1.5(15) . . . . ?
C22 C21 C28 C27 -3.0(17) . . . . ?
B1 C21 C28 C27 172.0(10) . . . . ?
C22 C21 C28 C29 -176.7(11) . . . . ?
B1 C21 C28 C29 -1.7(16) . . . . ?
C2 C7 C6 C5 3.2(16) . . . . ?
C8 C7 C6 C5 -175.4(10) . . . . ?
C13 C12 C19 C18 -4.6(17) . . . . ?
B1 C12 C19 C18 174.6(10) . . . . ?
C13 C12 C19 C20 177.9(12) . . . . ?
B1 C12 C19 C20 -2.9(17) . . . . ?
C12 C19 C18 C16 -1.8(18) . . . . ?
C20 C19 C18 C16 175.8(12) . . . . ?
C7 C6 C5 C4 -2.4(17) . . . . ?
C7 C2 C3 C4 3.3(15) . . . . ?
C1 C2 C3 C4 177.5(10) . . . . ?
C28 C21 C22 C24 0.7(17) . . . . ?
B1 C21 C22 C24 -174.3(11) . . . . ?
C28 C21 C22 C23 -174.0(11) . . . . ?
B1 C21 C22 C23 11.0(17) . . . . ?
C2 C1 C10 C9 -0.4(15) . . . . ?
B1 C1 C10 C9 172.5(10) . . . . ?
C8 C9 C10 C1 -0.4(16) . . . . ?
C2 C3 C4 C5 -2.6(16) . . . . ?
C6 C5 C4 C3 2.1(17) . . . . ?
C19 C12 C13 C15 4.9(18) . . . . ?
B1 C12 C13 C15 -174.3(11) . . . . ?
C19 C12 C13 C14 -177.0(11) . . . . ?
B1 C12 C13 C14 3.8(18) . . . . ?
C21 C22 C24 C25 4.0(19) . . . . ?
C23 C22 C24 C25 178.9(13) . . . . ?
C19 C18 C16 C15 7.7(19) . . . . ?
C19 C18 C16 C17 -177.3(13) . . . . ?
C21 C28 C27 C25 0.8(18) . . . . ?
C29 C28 C27 C25 175.0(13) . . . . ?
C18 C16 C15 C13 -7.1(19) . . . . ?
C17 C16 C15 C13 177.7(13) . . . . ?
C12 C13 C15 C16 1.0(19) . . . . ?
C14 C13 C15 C16 -177.3(11) . . . . ?
C22 C24 C25 C27 -6(2) . . . . ?
C22 C24 C25 C26 173.4(16) . . . . ?
C28 C27 C25 C24 4(2) . . . . ?
C28 C27 C25 C26 -175.9(15) . . . . ?
C19 C12 B1 C1 -125.2(12) . . . . ?
C13 C12 B1 C1 54.0(15) . . . . ?
C19 C12 B1 C21 50.8(15) . . . . ?
C13 C12 B1 C21 -130.0(12) . . . . ?
C10 C1 B1 C12 -139.5(11) . . . . ?
C2 C1 B1 C12 32.9(16) . . . . ?
C10 C1 B1 C21 44.3(13) . . . . ?
C2 C1 B1 C21 -143.3(10) . . . . ?
C22 C21 B1 C12 53.3(16) . . . . ?
C28 C21 B1 C12 -121.6(12) . . . . ?
C22 C21 B1 C1 -130.4(11) . . . . ?
C28 C21 B1 C1 54.7(13) . . . . ?

_refine_diff_density_max         10.738
_refine_diff_density_min         -1.924
_refine_diff_density_rms         0.535



####################################################################### 
# 
# 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_OCH3
_database_code_depnum_ccdc_archive 'CCDC 2487700'
loop_
_audit_author_name
_audit_author_address
'RAMAR ARUMUGAM'
;Tata Institute of Fundamental Research
India
;
_audit_update_record             
;
2025-09-12 deposited with the CCDC.	2026-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H31 B O'
_chemical_formula_weight         406.35

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   30.875(2)
_cell_length_b                   11.7008(7)
_cell_length_c                   12.4722(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4505.8(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    10484
_cell_measurement_theta_min      3.0680
_cell_measurement_theta_max      30.3640

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.070
_shelx_estimated_absorpt_T_min   0.994
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.80330
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6175
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.101
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.615
_diffrn_measured_fraction_theta_full 0.615
_diffrn_reflns_Laue_measured_fraction_max 0.615
_diffrn_reflns_Laue_measured_fraction_full 0.615
_diffrn_reflns_point_group_measured_fraction_max 0.615
_diffrn_reflns_point_group_measured_fraction_full 0.615
_reflns_number_total             2440
_reflns_number_gt                2102
_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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0557P)²+1.7503P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2440
_refine_ls_number_parameters     287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1172
_refine_ls_wR_factor_gt          0.1119
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.010
_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
O1 O 0.77554(4) 0.81777(11) 0.70294(11) 0.0204(4) Uani 1 1 d . . . . .
C8 C 0.74001(6) 0.75955(16) 0.66855(16) 0.0170(5) Uani 1 1 d . . . . .
C2 C 0.67721(6) 0.76292(16) 0.54625(15) 0.0154(5) Uani 1 1 d . . . . .
C7 C 0.71528(6) 0.81610(16) 0.58738(15) 0.0156(4) Uani 1 1 d . . . . .
C9 C 0.72659(6) 0.65616(17) 0.70801(16) 0.0171(4) Uani 1 1 d . . . . .
H9 H 0.742238 0.620202 0.762066 0.021 Uiso 1 1 calc R U . . .
C3 C 0.65228(6) 0.82477(16) 0.47095(15) 0.0181(5) Uani 1 1 d . . . . .
H3 H 0.627011 0.792353 0.444058 0.022 Uiso 1 1 calc R U . . .
C10 C 0.68910(6) 0.60481(16) 0.66639(15) 0.0160(4) Uani 1 1 d . . . . .
H10 H 0.680524 0.534997 0.695023 0.019 Uiso 1 1 calc R U . . .
C1 C 0.66401(6) 0.65172(16) 0.58517(15) 0.0152(4) Uani 1 1 d . . . . .
C21 C 0.60569(6) 0.48766(16) 0.62267(15) 0.0154(5) Uani 1 1 d . . . . .
C6 C 0.72741(7) 0.92591(17) 0.54893(16) 0.0191(5) Uani 1 1 d . . . . .
H6 H 0.752654 0.959931 0.574142 0.023 Uiso 1 1 calc R U . . .
C22 C 0.60918(6) 0.36830(16) 0.60790(16) 0.0172(5) Uani 1 1 d . . . . .
C12 C 0.60981(6) 0.57617(15) 0.42078(15) 0.0152(4) Uani 1 1 d . . . . .
C28 C 0.58348(6) 0.52752(17) 0.71458(16) 0.0171(5) Uani 1 1 d . . . . .
C19 C 0.56510(7) 0.58652(15) 0.39469(16) 0.0164(5) Uani 1 1 d . . . . .
C4 C 0.66443(6) 0.93144(16) 0.43656(16) 0.0188(5) Uani 1 1 d . . . . .
H4 H 0.647361 0.970375 0.387161 0.023 Uiso 1 1 calc R U . . .
C24 C 0.58991(6) 0.29370(17) 0.68095(16) 0.0201(5) Uani 1 1 d . . . . .
H24 H 0.592424 0.215383 0.669867 0.024 Uiso 1 1 calc R U . . .
C13 C 0.63897(6) 0.55498(16) 0.33502(15) 0.0158(4) Uani 1 1 d . . . . .
C15 C 0.62339(7) 0.53601(16) 0.23152(15) 0.0184(5) Uani 1 1 d . . . . .
H15 H 0.642967 0.519789 0.176934 0.022 Uiso 1 1 calc R U . . .
C20 C 0.53229(6) 0.62449(17) 0.47672(16) 0.0208(5) Uani 1 1 d . . . . .
H20A H 0.533837 0.575418 0.538288 0.031 Uiso 1 1 calc R U . . .
H20B H 0.503779 0.620527 0.446250 0.031 Uiso 1 1 calc R U . . .
H20C H 0.538358 0.701731 0.497899 0.031 Uiso 1 1 calc R U . . .
C25 C 0.56705(6) 0.33272(17) 0.76989(16) 0.0204(5) Uani 1 1 d . . . . .
C18 C 0.55111(7) 0.56825(16) 0.29035(16) 0.0179(5) Uani 1 1 d . . . . .
H18 H 0.521710 0.574751 0.275327 0.022 Uiso 1 1 calc R U . . .
C27 C 0.56477(6) 0.45031(18) 0.78532(16) 0.0195(5) Uani 1 1 d . . . . .
H27 H 0.550202 0.478194 0.845115 0.023 Uiso 1 1 calc R U . . .
C16 C 0.57924(7) 0.54068(16) 0.20756(16) 0.0195(5) Uani 1 1 d . . . . .
C5 C 0.70249(7) 0.98203(17) 0.47555(16) 0.0213(5) Uani 1 1 d . . . . .
H5 H 0.710745 1.053968 0.451327 0.026 Uiso 1 1 calc R U . . .
C23 C 0.63595(7) 0.31839(17) 0.51781(16) 0.0228(5) Uani 1 1 d . . . . .
H23A H 0.628056 0.354246 0.451399 0.034 Uiso 1 1 calc R U . . .
H23B H 0.630685 0.237687 0.513035 0.034 Uiso 1 1 calc R U . . .
H23C H 0.666120 0.331534 0.531808 0.034 Uiso 1 1 calc R U . . .
C11 C 0.80213(7) 0.76359(18) 0.78195(17) 0.0240(5) Uani 1 1 d . . . . .
H11A H 0.812941 0.692637 0.754082 0.036 Uiso 1 1 calc R U . . .
H11B H 0.785282 0.749114 0.845203 0.036 Uiso 1 1 calc R U . . .
H11C H 0.826003 0.812679 0.799586 0.036 Uiso 1 1 calc R U . . .
C14 C 0.68752(6) 0.55037(17) 0.35224(16) 0.0204(5) Uani 1 1 d . . . . .
H14A H 0.697638 0.623780 0.375774 0.031 Uiso 1 1 calc R U . . .
H14B H 0.701550 0.530406 0.286156 0.031 Uiso 1 1 calc R U . . .
H14C H 0.694132 0.493986 0.405714 0.031 Uiso 1 1 calc R U . . .
C29 C 0.57905(7) 0.65360(17) 0.73814(16) 0.0212(5) Uani 1 1 d . . . . .
H29A H 0.606820 0.684307 0.757371 0.032 Uiso 1 1 calc R U . . .
H29B H 0.559154 0.664363 0.796418 0.032 Uiso 1 1 calc R U . . .
H29C H 0.568372 0.692267 0.675618 0.032 Uiso 1 1 calc R U . . .
C17 C 0.56246(7) 0.51893(19) 0.09589(17) 0.0265(5) Uani 1 1 d . . . . .
H17A H 0.552410 0.589386 0.065294 0.040 Uiso 1 1 calc R U . . .
H17B H 0.538966 0.465272 0.098958 0.040 Uiso 1 1 calc R U . . .
H17C H 0.585305 0.488266 0.052328 0.040 Uiso 1 1 calc R U . . .
C26 C 0.54469(8) 0.25142(18) 0.84552(19) 0.0289(6) Uani 1 1 d . . . . .
H26A H 0.514598 0.245950 0.826819 0.043 Uiso 1 1 calc R U . . .
H26B H 0.547357 0.279216 0.917641 0.043 Uiso 1 1 calc R U . . .
H26C H 0.557865 0.177320 0.840285 0.043 Uiso 1 1 calc R U . . .
B1 B 0.62640(7) 0.57677(18) 0.54082(18) 0.0164(5) 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
O1 C8 1.361(2) . ?
O1 C11 1.431(2) . ?
C8 C9 1.370(3) . ?
C8 C7 1.430(3) . ?
C2 C3 1.414(3) . ?
C2 C7 1.426(3) . ?
C2 C1 1.447(3) . ?
C7 C6 1.422(3) . ?
C9 C10 1.404(3) . ?
C9 H9 0.9300 . ?
C3 C4 1.372(3) . ?
C3 H3 0.9300 . ?
C10 C1 1.388(3) . ?
C10 H10 0.9300 . ?
C1 B1 1.557(3) . ?
C21 C22 1.413(3) . ?
C21 C28 1.415(3) . ?
C21 B1 1.593(3) . ?
C6 C5 1.364(3) . ?
C6 H6 0.9300 . ?
C22 C24 1.395(3) . ?
C22 C23 1.512(3) . ?
C12 C13 1.420(3) . ?
C12 C19 1.424(3) . ?
C12 B1 1.582(3) . ?
C28 C27 1.389(3) . ?
C28 C29 1.510(3) . ?
C19 C18 1.388(3) . ?
C19 C20 1.507(3) . ?
C4 C5 1.403(3) . ?
C4 H4 0.9300 . ?
C24 C25 1.392(3) . ?
C24 H24 0.9300 . ?
C13 C15 1.395(3) . ?
C13 C14 1.515(3) . ?
C15 C16 1.397(3) . ?
C15 H15 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C25 C27 1.391(3) . ?
C25 C26 1.507(3) . ?
C18 C16 1.387(3) . ?
C18 H18 0.9300 . ?
C27 H27 0.9300 . ?
C16 C17 1.508(3) . ?
C5 H5 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
C8 O1 C11 117.25(15) . . ?
O1 C8 C9 124.92(18) . . ?
O1 C8 C7 114.95(16) . . ?
C9 C8 C7 120.09(18) . . ?
C3 C2 C7 117.69(17) . . ?
C3 C2 C1 121.98(18) . . ?
C7 C2 C1 120.26(18) . . ?
C6 C7 C2 119.36(18) . . ?
C6 C7 C8 121.09(18) . . ?
C2 C7 C8 119.53(17) . . ?
C8 C9 C10 119.62(19) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C4 C3 C2 121.63(19) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C1 C10 C9 124.11(18) . . ?
C1 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
C10 C1 C2 116.29(17) . . ?
C10 C1 B1 116.92(17) . . ?
C2 C1 B1 126.68(18) . . ?
C22 C21 C28 117.94(18) . . ?
C22 C21 B1 122.19(17) . . ?
C28 C21 B1 119.86(17) . . ?
C5 C6 C7 120.85(19) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C24 C22 C21 120.05(18) . . ?
C24 C22 C23 118.47(17) . . ?
C21 C22 C23 121.36(17) . . ?
C13 C12 C19 117.23(17) . . ?
C13 C12 B1 120.55(17) . . ?
C19 C12 B1 121.99(17) . . ?
C27 C28 C21 120.13(19) . . ?
C27 C28 C29 118.31(18) . . ?
C21 C28 C29 121.56(18) . . ?
C18 C19 C12 120.20(18) . . ?
C18 C19 C20 118.23(18) . . ?
C12 C19 C20 121.45(18) . . ?
C3 C4 C5 120.30(19) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C25 C24 C22 122.11(18) . . ?
C25 C24 H24 118.9 . . ?
C22 C24 H24 118.9 . . ?
C15 C13 C12 120.40(18) . . ?
C15 C13 C14 117.81(17) . . ?
C12 C13 C14 121.78(17) . . ?
C13 C15 C16 121.89(18) . . ?
C13 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C27 C25 C24 117.41(18) . . ?
C27 C25 C26 120.96(19) . . ?
C24 C25 C26 121.61(19) . . ?
C16 C18 C19 122.62(19) . . ?
C16 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C28 C27 C25 122.31(19) . . ?
C28 C27 H27 118.8 . . ?
C25 C27 H27 118.8 . . ?
C18 C16 C15 117.44(18) . . ?
C18 C16 C17 120.77(19) . . ?
C15 C16 C17 121.78(19) . . ?
C6 C5 C4 120.13(19) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
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 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C1 B1 C12 125.46(17) . . ?
C1 B1 C21 116.14(17) . . ?
C12 B1 C21 118.25(17) . . ?

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
C11 O1 C8 C9 3.7(3) . . . . ?
C11 O1 C8 C7 -178.26(16) . . . . ?
C3 C2 C7 C6 -2.2(3) . . . . ?
C1 C2 C7 C6 -179.30(17) . . . . ?
C3 C2 C7 C8 176.19(17) . . . . ?
C1 C2 C7 C8 -0.9(3) . . . . ?
O1 C8 C7 C6 -1.2(3) . . . . ?
C9 C8 C7 C6 176.92(18) . . . . ?
O1 C8 C7 C2 -179.53(16) . . . . ?
C9 C8 C7 C2 -1.4(3) . . . . ?
O1 C8 C9 C10 179.53(17) . . . . ?
C7 C8 C9 C10 1.6(3) . . . . ?
C7 C2 C3 C4 1.2(3) . . . . ?
C1 C2 C3 C4 178.27(18) . . . . ?
C8 C9 C10 C1 0.6(3) . . . . ?
C9 C10 C1 C2 -2.9(3) . . . . ?
C9 C10 C1 B1 173.67(18) . . . . ?
C3 C2 C1 C10 -174.05(17) . . . . ?
C7 C2 C1 C10 2.9(3) . . . . ?
C3 C2 C1 B1 9.8(3) . . . . ?
C7 C2 C1 B1 -173.19(18) . . . . ?
C2 C7 C6 C5 1.8(3) . . . . ?
C8 C7 C6 C5 -176.58(18) . . . . ?
C28 C21 C22 C24 1.9(3) . . . . ?
B1 C21 C22 C24 -179.02(18) . . . . ?
C28 C21 C22 C23 -174.09(18) . . . . ?
B1 C21 C22 C23 4.9(3) . . . . ?
C22 C21 C28 C27 -2.0(3) . . . . ?
B1 C21 C28 C27 178.99(18) . . . . ?
C22 C21 C28 C29 178.60(17) . . . . ?
B1 C21 C28 C29 -0.5(3) . . . . ?
C13 C12 C19 C18 4.4(3) . . . . ?
B1 C12 C19 C18 -170.15(16) . . . . ?
C13 C12 C19 C20 -171.67(17) . . . . ?
B1 C12 C19 C20 13.8(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C21 C22 C24 C25 -0.3(3) . . . . ?
C23 C22 C24 C25 175.89(18) . . . . ?
C19 C12 C13 C15 -5.1(3) . . . . ?
B1 C12 C13 C15 169.52(17) . . . . ?
C19 C12 C13 C14 175.80(17) . . . . ?
B1 C12 C13 C14 -9.6(3) . . . . ?
C12 C13 C15 C16 2.1(3) . . . . ?
C14 C13 C15 C16 -178.78(18) . . . . ?
C22 C24 C25 C27 -1.4(3) . . . . ?
C22 C24 C25 C26 177.22(19) . . . . ?
C12 C19 C18 C16 -0.6(3) . . . . ?
C20 C19 C18 C16 175.57(18) . . . . ?
C21 C28 C27 C25 0.3(3) . . . . ?
C29 C28 C27 C25 179.74(17) . . . . ?
C24 C25 C27 C28 1.4(3) . . . . ?
C26 C25 C27 C28 -177.24(19) . . . . ?
C19 C18 C16 C15 -2.5(3) . . . . ?
C19 C18 C16 C17 178.59(18) . . . . ?
C13 C15 C16 C18 1.8(3) . . . . ?
C13 C15 C16 C17 -179.35(17) . . . . ?
C7 C6 C5 C4 -0.3(3) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C10 C1 B1 C12 -146.63(18) . . . . ?
C2 C1 B1 C12 29.5(3) . . . . ?
C10 C1 B1 C21 28.8(3) . . . . ?
C2 C1 B1 C21 -155.12(18) . . . . ?
C13 C12 B1 C1 55.0(3) . . . . ?
C19 C12 B1 C1 -130.6(2) . . . . ?
C13 C12 B1 C21 -120.3(2) . . . . ?
C19 C12 B1 C21 54.1(2) . . . . ?
C22 C21 B1 C1 -114.2(2) . . . . ?
C28 C21 B1 C1 64.8(2) . . . . ?
C22 C21 B1 C12 61.5(2) . . . . ?
C28 C21 B1 C12 -119.45(19) . . . . ?

_refine_diff_density_max         0.175
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.039



####################################################################### 
# 
# 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_Br
_database_code_depnum_ccdc_archive 'CCDC 2487699'
loop_
_audit_author_name
_audit_author_address
'RAMAR ARUMUGAM'
;Tata Institute of Fundamental Research
India
;
_audit_update_record             
;
2025-09-12 deposited with the CCDC.	2026-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H28 B Br'
_chemical_formula_weight         455.21

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   8.9277(7)
_cell_length_b                   11.4441(7)
_cell_length_c                   12.0410(8)
_cell_angle_alpha                78.049(5)
_cell_angle_beta                 85.965(6)
_cell_angle_gamma                67.940(6)
_cell_volume                     1115.41(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7418
_cell_measurement_theta_min      2.8380
_cell_measurement_theta_max      30.2030

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             472.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.091
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    1.855
_shelx_estimated_absorpt_T_min   0.998
_shelx_estimated_absorpt_T_max   0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66251
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18138
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.840
_diffrn_reflns_theta_max         30.545
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6097
_reflns_number_gt                4565
_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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1062P)²+4.0023P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6097
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1500
_refine_ls_wR_factor_gt          0.1359
_refine_ls_goodness_of_fit_ref   0.730
_refine_ls_restrained_S_all      0.730
_refine_ls_shift/su_max          0.028
_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
Br1 Br 0.61068(4) 0.10881(3) 0.91233(3) 0.02483(12) Uani 1 1 d . . . . .
C7 C 0.8181(4) 0.2505(3) 0.8280(2) 0.0168(6) Uani 1 1 d . . . . .
C3 C 1.0058(4) 0.3563(3) 0.7542(3) 0.0172(6) Uani 1 1 d . . . . .
H3 H 1.025443 0.430135 0.721053 0.021 Uiso 1 1 calc R U . . .
C27 C 0.5533(3) 0.6780(3) 0.5149(2) 0.0142(5) Uani 1 1 d . . . . .
C1 C 0.7099(3) 0.4858(3) 0.7474(2) 0.0145(5) Uani 1 1 d . . . . .
C10 C 0.5563(3) 0.4845(3) 0.7686(2) 0.0158(6) Uani 1 1 d . . . . .
H006 H 0.468085 0.560716 0.748165 0.019 Uiso 1 1 calc R U . . .
C8 C 0.6549(4) 0.2591(3) 0.8485(3) 0.0173(6) Uani 1 1 d . . . . .
C20 C 0.5894(3) 0.7176(3) 0.6107(2) 0.0135(5) Uani 1 1 d . . . . .
C12 C 0.8712(4) 0.6560(3) 0.8612(2) 0.0164(6) Uani 1 1 d . . . . .
C2 C 0.8446(3) 0.3653(3) 0.7778(2) 0.0133(5) Uani 1 1 d . . . . .
C17 C 1.0921(3) 0.7189(3) 0.7095(3) 0.0148(5) Uani 1 1 d . . . . .
H17 H 1.168322 0.736715 0.659311 0.018 Uiso 1 1 calc R U . . .
C6 C 0.9530(4) 0.1323(3) 0.8537(3) 0.0207(6) Uani 1 1 d . . . . .
H6 H 0.936197 0.057231 0.886492 0.025 Uiso 1 1 calc R U . . .
C18 C 0.9690(3) 0.6912(3) 0.6686(2) 0.0133(5) Uani 1 1 d . . . . .
C26 C 0.4197(4) 0.7564(3) 0.4463(3) 0.0166(6) Uani 1 1 d . . . . .
H26 H 0.397963 0.728656 0.384094 0.020 Uiso 1 1 calc R U . . .
C4 C 1.1342(4) 0.2409(3) 0.7792(3) 0.0218(6) Uani 1 1 d . . . . .
H4 H 1.238912 0.237335 0.762352 0.026 Uiso 1 1 calc R U . . .
C24 C 0.3174(4) 0.8759(3) 0.4685(3) 0.0165(6) Uani 1 1 d . . . . .
C9 C 0.5278(4) 0.3725(3) 0.8200(3) 0.0175(6) Uani 1 1 d . . . . .
H9 H 0.422649 0.376020 0.834322 0.021 Uiso 1 1 calc R U . . .
C11 C 0.8571(3) 0.6577(3) 0.7445(2) 0.0141(5) Uani 1 1 d . . . . .
C21 C 0.4921(3) 0.8428(3) 0.6280(2) 0.0149(5) Uani 1 1 d . . . . .
C23 C 0.3582(4) 0.9176(3) 0.5583(3) 0.0171(6) Uani 1 1 d . . . . .
H23 H 0.293834 0.998292 0.572478 0.021 Uiso 1 1 calc R U . . .
C15 C 1.1029(4) 0.7203(3) 0.8238(3) 0.0172(6) Uani 1 1 d . . . . .
C16 C 1.2323(4) 0.7549(3) 0.8670(3) 0.0239(7) Uani 1 1 d . . . . .
H16C H 1.309163 0.679648 0.912020 0.036 Uiso 1 1 calc R U . . .
H16B H 1.183844 0.818959 0.912663 0.036 Uiso 1 1 calc R U . . .
H16A H 1.286251 0.788168 0.803841 0.036 Uiso 1 1 calc R U . . .
C19 C 0.9587(4) 0.6969(3) 0.5427(2) 0.0172(6) Uani 1 1 d . . . . .
H19B H 0.858314 0.762300 0.513014 0.026 Uiso 1 1 calc R U . . .
H19C H 0.964317 0.615250 0.530144 0.026 Uiso 1 1 calc R U . . .
H19A H 1.047010 0.716896 0.505017 0.026 Uiso 1 1 calc R U . . .
C13 C 0.7548(4) 0.6242(3) 0.9482(3) 0.0225(7) Uani 1 1 d . . . . .
H13B H 0.646827 0.683774 0.928551 0.034 Uiso 1 1 calc R U . . .
H13A H 0.782833 0.630227 1.021763 0.034 Uiso 1 1 calc R U . . .
H13C H 0.760746 0.538383 0.949566 0.034 Uiso 1 1 calc R U . . .
C14 C 0.9902(4) 0.6906(3) 0.8977(3) 0.0181(6) Uani 1 1 d . . . . .
H14 H 0.994337 0.693872 0.973926 0.022 Uiso 1 1 calc R U . . .
C28 C 0.6645(4) 0.5561(3) 0.4781(3) 0.0186(6) Uani 1 1 d . . . . .
H28B H 0.749580 0.572688 0.432493 0.028 Uiso 1 1 calc R U . . .
H28A H 0.604265 0.526976 0.434464 0.028 Uiso 1 1 calc R U . . .
H28C H 0.710180 0.491011 0.543878 0.028 Uiso 1 1 calc R U . . .
C22 C 0.5260(4) 0.9002(3) 0.7213(3) 0.0188(6) Uani 1 1 d . . . . .
H22B H 0.503761 0.856051 0.793599 0.028 Uiso 1 1 calc R U . . .
H22C H 0.458274 0.989632 0.710665 0.028 Uiso 1 1 calc R U . . .
H22A H 0.637378 0.891291 0.718740 0.028 Uiso 1 1 calc R U . . .
C25 C 0.1707(4) 0.9558(3) 0.3947(3) 0.0224(6) Uani 1 1 d . . . . .
H25C H 0.203593 0.973066 0.317377 0.034 Uiso 1 1 calc R U . . .
H25A H 0.115858 1.035530 0.419910 0.034 Uiso 1 1 calc R U . . .
H25B H 0.099215 0.909854 0.399912 0.034 Uiso 1 1 calc R U . . .
C5 C 1.1071(4) 0.1281(3) 0.8305(3) 0.0235(7) Uani 1 1 d . . . . .
H5 H 1.194194 0.050614 0.848583 0.028 Uiso 1 1 calc R U . . .
B1 B 0.7227(4) 0.6214(3) 0.6990(3) 0.0139(6) 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
Br1 C8 1.904(3) . ?
C7 C6 1.425(4) . ?
C7 C2 1.426(4) . ?
C7 C8 1.430(4) . ?
C3 C4 1.377(4) . ?
C3 C2 1.417(4) . ?
C3 H3 0.9300 . ?
C27 C26 1.392(4) . ?
C27 C20 1.422(4) . ?
C27 C28 1.511(4) . ?
C1 C10 1.382(4) . ?
C1 C2 1.445(4) . ?
C1 B1 1.585(4) . ?
C10 C9 1.408(4) . ?
C10 H006 0.9300 . ?
C8 C9 1.362(4) . ?
C20 C21 1.418(4) . ?
C20 B1 1.571(4) . ?
C12 C14 1.390(4) . ?
C12 C11 1.415(4) . ?
C12 C13 1.511(4) . ?
C17 C15 1.390(4) . ?
C17 C18 1.399(4) . ?
C17 H17 0.9300 . ?
C6 C5 1.369(5) . ?
C6 H6 0.9300 . ?
C18 C11 1.412(4) . ?
C18 C19 1.511(4) . ?
C26 C24 1.398(4) . ?
C26 H26 0.9300 . ?
C4 C5 1.411(5) . ?
C4 H4 0.9300 . ?
C24 C23 1.389(4) . ?
C24 C25 1.506(4) . ?
C9 H9 0.9300 . ?
C11 B1 1.572(4) . ?
C21 C23 1.393(4) . ?
C21 C22 1.512(4) . ?
C23 H23 0.9300 . ?
C15 C14 1.388(4) . ?
C15 C16 1.508(4) . ?
C16 H16C 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 H19A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9300 . ?
C28 H28B 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28C 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 H22A 0.9600 . ?
C25 H25C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C5 H5 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
C6 C7 C2 119.4(3) . . ?
C6 C7 C8 122.7(3) . . ?
C2 C7 C8 117.9(3) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C26 C27 C20 120.5(3) . . ?
C26 C27 C28 117.6(3) . . ?
C20 C27 C28 121.7(3) . . ?
C10 C1 C2 117.4(3) . . ?
C10 C1 B1 116.8(2) . . ?
C2 C1 B1 125.7(3) . . ?
C1 C10 C9 122.8(3) . . ?
C1 C10 H006 118.6 . . ?
C9 C10 H006 118.6 . . ?
C9 C8 C7 121.5(3) . . ?
C9 C8 Br1 118.4(2) . . ?
C7 C8 Br1 120.1(2) . . ?
C21 C20 C27 117.5(3) . . ?
C21 C20 B1 121.7(3) . . ?
C27 C20 B1 120.6(2) . . ?
C14 C12 C11 119.8(3) . . ?
C14 C12 C13 118.0(3) . . ?
C11 C12 C13 122.1(3) . . ?
C3 C2 C7 118.0(3) . . ?
C3 C2 C1 121.3(3) . . ?
C7 C2 C1 120.6(3) . . ?
C15 C17 C18 121.3(3) . . ?
C15 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C5 C6 C7 120.7(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C17 C18 C11 120.1(3) . . ?
C17 C18 C19 119.0(3) . . ?
C11 C18 C19 120.9(2) . . ?
C27 C26 C24 121.7(3) . . ?
C27 C26 H26 119.2 . . ?
C24 C26 H26 119.2 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C23 C24 C26 117.7(3) . . ?
C23 C24 C25 122.2(3) . . ?
C26 C24 C25 120.0(3) . . ?
C8 C9 C10 119.7(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C18 C11 C12 118.4(3) . . ?
C18 C11 B1 120.1(3) . . ?
C12 C11 B1 121.6(3) . . ?
C23 C21 C20 120.0(3) . . ?
C23 C21 C22 117.3(3) . . ?
C20 C21 C22 122.7(3) . . ?
C24 C23 C21 122.3(3) . . ?
C24 C23 H23 118.8 . . ?
C21 C23 H23 118.8 . . ?
C14 C15 C17 118.4(3) . . ?
C14 C15 C16 120.4(3) . . ?
C17 C15 C16 121.1(3) . . ?
C15 C16 H16C 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16C C16 H16B 109.5 . . ?
C15 C16 H16A 109.5 . . ?
H16C C16 H16A 109.5 . . ?
H16B C16 H16A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
H19B C19 H19A 109.5 . . ?
H19C C19 H19A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
C15 C14 C12 121.9(3) . . ?
C15 C14 H14 119.0 . . ?
C12 C14 H14 119.0 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
H22B C22 H22A 109.5 . . ?
H22C C22 H22A 109.5 . . ?
C24 C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
H25C C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25C C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C20 B1 C11 123.0(3) . . ?
C20 B1 C1 116.6(2) . . ?
C11 B1 C1 120.4(2) . . ?

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
C2 C1 C10 C9 1.4(4) . . . . ?
B1 C1 C10 C9 -174.9(3) . . . . ?
C6 C7 C8 C9 -177.9(3) . . . . ?
C2 C7 C8 C9 0.7(4) . . . . ?
C6 C7 C8 Br1 0.0(4) . . . . ?
C2 C7 C8 Br1 178.6(2) . . . . ?
C26 C27 C20 C21 -4.6(4) . . . . ?
C28 C27 C20 C21 170.2(3) . . . . ?
C26 C27 C20 B1 170.3(3) . . . . ?
C28 C27 C20 B1 -14.8(4) . . . . ?
C4 C3 C2 C7 -0.3(4) . . . . ?
C4 C3 C2 C1 -177.7(3) . . . . ?
C6 C7 C2 C3 0.6(4) . . . . ?
C8 C7 C2 C3 -178.1(3) . . . . ?
C6 C7 C2 C1 178.0(3) . . . . ?
C8 C7 C2 C1 -0.7(4) . . . . ?
C10 C1 C2 C3 177.0(3) . . . . ?
B1 C1 C2 C3 -7.1(4) . . . . ?
C10 C1 C2 C7 -0.3(4) . . . . ?
B1 C1 C2 C7 175.6(3) . . . . ?
C2 C7 C6 C5 0.0(5) . . . . ?
C8 C7 C6 C5 178.6(3) . . . . ?
C15 C17 C18 C11 -3.1(4) . . . . ?
C15 C17 C18 C19 177.2(3) . . . . ?
C20 C27 C26 C24 0.2(4) . . . . ?
C28 C27 C26 C24 -174.8(3) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C27 C26 C24 C23 3.4(4) . . . . ?
C27 C26 C24 C25 -177.8(3) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
Br1 C8 C9 C10 -177.6(2) . . . . ?
C1 C10 C9 C8 -1.4(5) . . . . ?
C17 C18 C11 C12 1.4(4) . . . . ?
C19 C18 C11 C12 -179.0(3) . . . . ?
C17 C18 C11 B1 -177.7(3) . . . . ?
C19 C18 C11 B1 1.9(4) . . . . ?
C14 C12 C11 C18 1.9(4) . . . . ?
C13 C12 C11 C18 178.6(3) . . . . ?
C14 C12 C11 B1 -179.0(3) . . . . ?
C13 C12 C11 B1 -2.3(4) . . . . ?
C27 C20 C21 C23 5.5(4) . . . . ?
B1 C20 C21 C23 -169.4(3) . . . . ?
C27 C20 C21 C22 -175.1(3) . . . . ?
B1 C20 C21 C22 9.9(4) . . . . ?
C26 C24 C23 C21 -2.5(4) . . . . ?
C25 C24 C23 C21 178.7(3) . . . . ?
C20 C21 C23 C24 -2.0(5) . . . . ?
C22 C21 C23 C24 178.6(3) . . . . ?
C18 C17 C15 C14 1.5(4) . . . . ?
C18 C17 C15 C16 -177.8(3) . . . . ?
C17 C15 C14 C12 2.0(5) . . . . ?
C16 C15 C14 C12 -178.8(3) . . . . ?
C11 C12 C14 C15 -3.7(5) . . . . ?
C13 C12 C14 C15 179.5(3) . . . . ?
C7 C6 C5 C4 -0.9(5) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
C21 C20 B1 C11 -52.2(4) . . . . ?
C27 C20 B1 C11 133.1(3) . . . . ?
C21 C20 B1 C1 124.2(3) . . . . ?
C27 C20 B1 C1 -50.6(4) . . . . ?
C18 C11 B1 C20 -61.8(4) . . . . ?
C12 C11 B1 C20 119.1(3) . . . . ?
C18 C11 B1 C1 122.0(3) . . . . ?
C12 C11 B1 C1 -57.1(4) . . . . ?
C10 C1 B1 C20 -38.2(4) . . . . ?
C2 C1 B1 C20 145.9(3) . . . . ?
C10 C1 B1 C11 138.2(3) . . . . ?
C2 C1 B1 C11 -37.7(4) . . . . ?

_refine_diff_density_max         1.074
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.114



####################################################################### 
# 
# 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_OH
_database_code_depnum_ccdc_archive 'CCDC 2487701'
loop_
_audit_author_name
_audit_author_address
'RAMAR ARUMUGAM'
;Tata Institute of Fundamental Research
India
;
_audit_update_record             
;
2025-09-12 deposited with the CCDC.	2026-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H29 B O [+ solvent]'
_chemical_formula_weight         392.32

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   8.7044(4)
_cell_length_b                   12.2005(5)
_cell_length_c                   13.3275(5)
_cell_angle_alpha                79.280(4)
_cell_angle_beta                 80.734(3)
_cell_angle_gamma                86.814(4)
_cell_volume                     1372.03(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9802
_cell_measurement_theta_min      3.1400
_cell_measurement_theta_max      30.4050

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.950
_exptl_crystal_F_000             420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.055
_shelx_estimated_absorpt_T_min   0.994
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61897
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23590
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.881
_diffrn_reflns_theta_max         30.579
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7483
_reflns_number_gt                5799
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0937P)²+0.2695P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7483
_refine_ls_number_parameters     281
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1717
_refine_ls_wR_factor_gt          0.1620
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
O1 O 0.35933(12) 0.82823(9) 0.16216(7) 0.0341(2) Uani 1 1 d D . . . .
C1 C 0.32408(13) 0.74063(10) 0.48532(9) 0.0215(2) Uani 1 1 d . . . . .
C2 C 0.18819(13) 0.77250(9) 0.43642(9) 0.0206(2) Uani 1 1 d . . . . .
C3 C 0.03733(14) 0.77965(10) 0.49439(10) 0.0251(2) Uani 1 1 d . . . . .
H3 H 0.024971 0.761158 0.566085 0.030 Uiso 1 1 calc R U . . .
C4 C -0.09066(15) 0.81315(11) 0.44733(10) 0.0283(3) Uani 1 1 d . . . . .
H4 H -0.188170 0.817138 0.487201 0.034 Uiso 1 1 calc R U . . .
C5 C -0.07506(15) 0.84149(11) 0.33911(11) 0.0292(3) Uani 1 1 d . . . . .
H5 H -0.162333 0.863610 0.307536 0.035 Uiso 1 1 calc R U . . .
C6 C 0.06865(15) 0.83656(10) 0.27998(10) 0.0263(3) Uani 1 1 d . . . . .
H6 H 0.078318 0.855827 0.208422 0.032 Uiso 1 1 calc R U . . .
C7 C 0.20257(14) 0.80236(9) 0.32701(9) 0.0215(2) Uani 1 1 d . . . . .
C8 C 0.35282(15) 0.79860(10) 0.26616(9) 0.0244(2) Uani 1 1 d . . . . .
C9 C 0.48202(14) 0.76739(11) 0.31282(9) 0.0255(2) Uani 1 1 d . . . . .
H9 H 0.579417 0.763007 0.272908 0.031 Uiso 1 1 calc R U . . .
C10 C 0.46631(14) 0.74208(10) 0.42132(9) 0.0236(2) Uani 1 1 d . . . . .
H10 H 0.555917 0.725501 0.451550 0.028 Uiso 1 1 calc R U . . .
C11 C 0.20593(13) 0.61905(9) 0.67754(9) 0.0208(2) Uani 1 1 d . . . . .
C12 C 0.15014(14) 0.52735(10) 0.64339(9) 0.0233(2) Uani 1 1 d . . . . .
C13 C 0.20739(17) 0.49897(11) 0.53797(10) 0.0310(3) Uani 1 1 d . . . . .
H13A H 0.159785 0.549522 0.486898 0.046 Uiso 1 1 calc R U . . .
H13B H 0.180317 0.423909 0.537345 0.046 Uiso 1 1 calc R U . . .
H13C H 0.318460 0.505416 0.522614 0.046 Uiso 1 1 calc R U . . .
C19 C 0.20670(16) 0.72272(11) 0.82915(10) 0.0284(3) Uani 1 1 d . . . . .
H19A H 0.308452 0.702893 0.846940 0.043 Uiso 1 1 calc R U . . .
H19B H 0.135373 0.730973 0.890365 0.043 Uiso 1 1 calc R U . . .
H19C H 0.210956 0.791872 0.780827 0.043 Uiso 1 1 calc R U . . .
C20 C 0.46678(13) 0.74573(9) 0.64540(8) 0.0201(2) Uani 1 1 d . . . . .
C21 C 0.58156(14) 0.67279(10) 0.68629(9) 0.0220(2) Uani 1 1 d . . . . .
C22 C 0.57052(16) 0.54781(10) 0.69869(10) 0.0295(3) Uani 1 1 d . . . . .
H22A H 0.507667 0.519693 0.763507 0.044 Uiso 1 1 calc R U . . .
H22B H 0.672946 0.514029 0.697205 0.044 Uiso 1 1 calc R U . . .
H22C H 0.523929 0.530222 0.643251 0.044 Uiso 1 1 calc R U . . .
C23 C 0.70811(15) 0.71569(11) 0.71700(10) 0.0271(3) Uani 1 1 d . . . . .
H23 H 0.785115 0.666887 0.741577 0.032 Uiso 1 1 calc R U . . .
C24 C 0.72193(15) 0.82946(11) 0.71178(11) 0.0298(3) Uani 1 1 d . . . . .
C25 C 0.8602(2) 0.87572(15) 0.74358(17) 0.0518(5) Uani 1 1 d . . . . .
H25A H 0.920993 0.918160 0.683944 0.078 Uiso 1 1 calc R U . . .
H25B H 0.923098 0.815350 0.773959 0.078 Uiso 1 1 calc R U . . .
H25C H 0.824569 0.923099 0.793083 0.078 Uiso 1 1 calc R U . . .
C26 C 0.60622(15) 0.90118(10) 0.67420(10) 0.0271(3) Uani 1 1 d . . . . .
H26 H 0.612838 0.977448 0.671893 0.032 Uiso 1 1 calc R U . . .
C27 C 0.48126(14) 0.86174(10) 0.64010(9) 0.0220(2) Uani 1 1 d . . . . .
C28 C 0.35804(15) 0.94439(10) 0.60229(11) 0.0289(3) Uani 1 1 d . . . . .
H28A H 0.347365 0.937763 0.533098 0.043 Uiso 1 1 calc R U . . .
H28B H 0.388068 1.018736 0.603020 0.043 Uiso 1 1 calc R U . . .
H28C H 0.260444 0.929156 0.646729 0.043 Uiso 1 1 calc R U . . .
C29 C 0.04239(15) 0.45606(10) 0.70917(10) 0.0262(3) Uani 1 1 d . . . . .
H29 H 0.007882 0.396257 0.685328 0.031 Uiso 1 1 calc R U . . .
C30 C -0.01478(15) 0.47152(10) 0.80882(10) 0.0259(3) Uani 1 1 d . . . . .
C31 C -0.13285(18) 0.39445(13) 0.87741(11) 0.0368(3) Uani 1 1 d . . . . .
H31A H -0.205474 0.374645 0.837082 0.055 Uiso 1 1 calc R U . . .
H31B H -0.187626 0.431287 0.930808 0.055 Uiso 1 1 calc R U . . .
H31C H -0.080836 0.328218 0.908136 0.055 Uiso 1 1 calc R U . . .
C32 C 0.04190(15) 0.55990(10) 0.84357(9) 0.0250(2) Uani 1 1 d . . . . .
H32 H 0.005362 0.571255 0.910462 0.030 Uiso 1 1 calc R U . . .
C33 C 0.15213(14) 0.63214(10) 0.78090(9) 0.0222(2) Uani 1 1 d . . . . .
B1 B 0.32679(15) 0.70135(11) 0.60400(10) 0.0205(2) Uani 1 1 d . . . . .
H1 H 0.455(2) 0.827(2) 0.1339(19) 0.089(8) Uiso 1 1 d 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
O1 C8 1.3585(15) . ?
O1 H1 0.855(17) . ?
C1 C10 1.3847(16) . ?
C1 C2 1.4414(16) . ?
C1 B1 1.5686(17) . ?
C2 C3 1.4193(17) . ?
C2 C7 1.4225(16) . ?
C3 C4 1.3713(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.4053(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.3716(19) . ?
C5 H5 0.9300 . ?
C6 C7 1.4177(17) . ?
C6 H6 0.9300 . ?
C7 C8 1.4268(17) . ?
C8 C9 1.3733(18) . ?
C9 C10 1.4071(17) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C33 1.4171(16) . ?
C11 C12 1.4197(16) . ?
C11 B1 1.5795(17) . ?
C12 C29 1.3954(17) . ?
C12 C13 1.5095(17) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C19 C33 1.5106(17) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.4082(16) . ?
C20 C27 1.4156(16) . ?
C20 B1 1.5760(17) . ?
C21 C23 1.3942(17) . ?
C21 C22 1.5097(17) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.3878(18) . ?
C23 H23 0.9300 . ?
C24 C26 1.3901(18) . ?
C24 C25 1.5086(19) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.3856(17) . ?
C26 H26 0.9300 . ?
C27 C28 1.5120(16) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.3845(18) . ?
C29 H29 0.9300 . ?
C30 C32 1.3925(18) . ?
C30 C31 1.5037(17) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.3990(17) . ?
C32 H32 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
C8 O1 H1 108.6(17) . . ?
C10 C1 C2 117.04(10) . . ?
C10 C1 B1 116.47(10) . . ?
C2 C1 B1 126.47(10) . . ?
C3 C2 C7 117.51(11) . . ?
C3 C2 C1 122.05(10) . . ?
C7 C2 C1 120.40(10) . . ?
C4 C3 C2 121.66(12) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 120.27(12) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 120.11(12) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.57(12) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C2 119.88(11) . . ?
C6 C7 C8 120.93(11) . . ?
C2 C7 C8 119.19(11) . . ?
O1 C8 C9 123.14(11) . . ?
O1 C8 C7 116.52(11) . . ?
C9 C8 C7 120.33(11) . . ?
C8 C9 C10 119.68(11) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C1 C10 C9 123.26(11) . . ?
C1 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C33 C11 C12 117.44(10) . . ?
C33 C11 B1 121.33(10) . . ?
C12 C11 B1 121.21(10) . . ?
C29 C12 C11 120.41(11) . . ?
C29 C12 C13 116.83(11) . . ?
C11 C12 C13 122.72(11) . . ?
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 . . ?
C33 C19 H19A 109.5 . . ?
C33 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C33 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C27 118.29(11) . . ?
C21 C20 B1 121.67(10) . . ?
C27 C20 B1 120.02(10) . . ?
C23 C21 C20 119.95(11) . . ?
C23 C21 C22 118.66(11) . . ?
C20 C21 C22 121.39(11) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C21 121.59(11) . . ?
C24 C23 H23 119.2 . . ?
C21 C23 H23 119.2 . . ?
C23 C24 C26 118.39(11) . . ?
C23 C24 C25 121.45(12) . . ?
C26 C24 C25 120.15(12) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C24 121.57(11) . . ?
C27 C26 H26 119.2 . . ?
C24 C26 H26 119.2 . . ?
C26 C27 C20 120.15(11) . . ?
C26 C27 C28 118.66(11) . . ?
C20 C27 C28 121.13(11) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C12 122.09(11) . . ?
C30 C29 H29 119.0 . . ?
C12 C29 H29 119.0 . . ?
C29 C30 C32 117.80(11) . . ?
C29 C30 C31 120.93(12) . . ?
C32 C30 C31 121.26(12) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 C33 122.00(11) . . ?
C30 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C32 C33 C11 120.19(11) . . ?
C32 C33 C19 116.53(10) . . ?
C11 C33 C19 123.28(10) . . ?
C1 B1 C20 114.70(10) . . ?
C1 B1 C11 124.02(10) . . ?
C20 B1 C11 121.21(10) . . ?

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
C10 C1 C2 C3 -176.72(11) . . . . ?
B1 C1 C2 C3 4.96(18) . . . . ?
C10 C1 C2 C7 0.79(17) . . . . ?
B1 C1 C2 C7 -177.53(11) . . . . ?
C7 C2 C3 C4 0.51(18) . . . . ?
C1 C2 C3 C4 178.09(11) . . . . ?
C2 C3 C4 C5 0.0(2) . . . . ?
C3 C4 C5 C6 -0.5(2) . . . . ?
C4 C5 C6 C7 0.37(19) . . . . ?
C5 C6 C7 C2 0.19(18) . . . . ?
C5 C6 C7 C8 -179.06(11) . . . . ?
C3 C2 C7 C6 -0.61(17) . . . . ?
C1 C2 C7 C6 -178.24(11) . . . . ?
C3 C2 C7 C8 178.65(11) . . . . ?
C1 C2 C7 C8 1.03(17) . . . . ?
C6 C7 C8 O1 -0.61(17) . . . . ?
C2 C7 C8 O1 -179.87(10) . . . . ?
C6 C7 C8 C9 178.73(11) . . . . ?
C2 C7 C8 C9 -0.53(18) . . . . ?
O1 C8 C9 C10 177.51(12) . . . . ?
C7 C8 C9 C10 -1.78(19) . . . . ?
C2 C1 C10 C9 -3.24(18) . . . . ?
B1 C1 C10 C9 175.25(11) . . . . ?
C8 C9 C10 C1 3.82(19) . . . . ?
C33 C11 C12 C29 2.14(17) . . . . ?
B1 C11 C12 C29 -179.47(11) . . . . ?
C33 C11 C12 C13 -175.29(11) . . . . ?
B1 C11 C12 C13 3.10(18) . . . . ?
C27 C20 C21 C23 -2.16(17) . . . . ?
B1 C20 C21 C23 176.55(11) . . . . ?
C27 C20 C21 C22 177.35(11) . . . . ?
B1 C20 C21 C22 -3.94(17) . . . . ?
C20 C21 C23 C24 2.29(19) . . . . ?
C22 C21 C23 C24 -177.24(12) . . . . ?
C21 C23 C24 C26 -0.4(2) . . . . ?
C21 C23 C24 C25 -179.07(14) . . . . ?
C23 C24 C26 C27 -1.6(2) . . . . ?
C25 C24 C26 C27 177.12(14) . . . . ?
C24 C26 C27 C20 1.63(19) . . . . ?
C24 C26 C27 C28 178.75(12) . . . . ?
C21 C20 C27 C26 0.26(17) . . . . ?
B1 C20 C27 C26 -178.48(11) . . . . ?
C21 C20 C27 C28 -176.80(11) . . . . ?
B1 C20 C27 C28 4.47(17) . . . . ?
C11 C12 C29 C30 0.37(19) . . . . ?
C13 C12 C29 C30 177.95(12) . . . . ?
C12 C29 C30 C32 -1.69(19) . . . . ?
C12 C29 C30 C31 178.98(12) . . . . ?
C29 C30 C32 C33 0.44(19) . . . . ?
C31 C30 C32 C33 179.77(12) . . . . ?
C30 C32 C33 C11 2.11(18) . . . . ?
C30 C32 C33 C19 -178.48(12) . . . . ?
C12 C11 C33 C32 -3.33(17) . . . . ?
B1 C11 C33 C32 178.28(10) . . . . ?
C12 C11 C33 C19 177.30(11) . . . . ?
B1 C11 C33 C19 -1.09(18) . . . . ?
C10 C1 B1 C20 40.44(15) . . . . ?
C2 C1 B1 C20 -141.24(11) . . . . ?
C10 C1 B1 C11 -136.58(12) . . . . ?
C2 C1 B1 C11 41.75(18) . . . . ?
C21 C20 B1 C1 -115.88(12) . . . . ?
C27 C20 B1 C1 62.81(14) . . . . ?
C21 C20 B1 C11 61.22(15) . . . . ?
C27 C20 B1 C11 -120.09(12) . . . . ?
C33 C11 B1 C1 -143.64(12) . . . . ?
C12 C11 B1 C1 38.03(17) . . . . ?
C33 C11 B1 C20 39.53(16) . . . . ?
C12 C11 B1 C20 -138.80(12) . . . . ?

_refine_diff_density_max         0.638
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.053




