# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_C1
_database_code_depnum_ccdc_archive 'CCDC 2288523'
loop_
_audit_author_name
_audit_author_address
'Ramar Arumugam'
;Tata Institute of Fundamental Research
India
;
_audit_update_record             
;
2024-05-27 deposited with the CCDC.	2024-10-07 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         'C30 H34 B N'
_chemical_formula_sum            'C30 H34 B N'
_chemical_formula_weight         419.39

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   8.3637(3)
_cell_length_b                   14.3587(6)
_cell_length_c                   21.3790(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2567.44(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7190
_cell_measurement_theta_min      2.3700
_cell_measurement_theta_max      23.1450

_exptl_crystal_description       needle
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_F_000             904
_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    0.061
_shelx_estimated_absorpt_T_min   0.994
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.47722
_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                   ?
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17532
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.905
_diffrn_reflns_theta_max         27.005
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5267
_reflns_number_gt                3071
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_max     0.912
_reflns_Friedel_fraction_full    0.982

_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 1.171.40.35a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1068P)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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 984 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.4(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5267
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1918
_refine_ls_wR_factor_gt          0.1648
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_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 0.8649(4) 0.9887(3) 0.41386(18) 0.0827(11) Uani 1 1 d . . . . .
C22 C 0.3638(4) 0.6471(3) 0.31835(16) 0.0600(9) Uani 1 1 d . . . . .
C13 C 0.3811(4) 0.7611(3) 0.21729(17) 0.0614(10) Uani 1 1 d . . . . .
C5 C 0.5102(4) 0.8335(3) 0.39124(16) 0.0614(9) Uani 1 1 d . . . . .
C4 C 0.5146(4) 0.8173(3) 0.32504(16) 0.0608(9) Uani 1 1 d . . . . .
C23 C 0.2023(4) 0.6163(3) 0.31441(17) 0.0627(10) Uani 1 1 d . . . . .
C14 C 0.2804(5) 0.8354(3) 0.19914(18) 0.0651(10) Uani 1 1 d . . . . .
C29 C 0.4723(5) 0.5885(3) 0.34871(19) 0.0695(11) Uani 1 1 d . . . . .
C20 C 0.4384(5) 0.7021(3) 0.16907(18) 0.0700(11) Uani 1 1 d . . . . .
C10 C 0.6234(4) 0.8940(3) 0.42026(18) 0.0672(10) Uani 1 1 d . . . . .
C3 C 0.6276(5) 0.8677(3) 0.29190(17) 0.0673(10) Uani 1 1 d . . . . .
H3 H 0.627094 0.863607 0.248487 0.081 Uiso 1 1 calc R U . . .
C25 C 0.1607(5) 0.5298(3) 0.33835(19) 0.0746(12) Uani 1 1 d . . . . .
H25 H 0.054767 0.510480 0.335455 0.090 Uiso 1 1 calc R U . . .
C16 C 0.2378(5) 0.8473(3) 0.1374(2) 0.0776(11) Uani 1 1 d . . . . .
H16 H 0.169697 0.896120 0.127073 0.093 Uiso 1 1 calc R U . . .
C2 C 0.7422(5) 0.9243(3) 0.32035(19) 0.0753(11) Uani 1 1 d . . . . .
H2 H 0.816752 0.955237 0.295650 0.090 Uiso 1 1 calc R U . . .
C1 C 0.7469(4) 0.9350(3) 0.38368(18) 0.0689(10) Uani 1 1 d . . . . .
C17 C 0.2913(6) 0.7903(4) 0.0908(2) 0.0868(13) Uani 1 1 d . . . . .
C26 C 0.2694(6) 0.4719(3) 0.3660(2) 0.0796(12) Uani 1 1 d . . . . .
C28 C 0.4239(6) 0.5017(3) 0.3704(2) 0.0818(12) Uani 1 1 d . . . . .
H28 H 0.499472 0.462554 0.388589 0.098 Uiso 1 1 calc R U . . .
C6 C 0.3879(5) 0.7955(3) 0.42907(18) 0.0764(12) Uani 1 1 d . . . . .
H6 H 0.313299 0.755895 0.410812 0.092 Uiso 1 1 calc R U . . .
C19 C 0.3932(5) 0.7193(3) 0.1072(2) 0.0829(13) Uani 1 1 d . . . . .
H19 H 0.433719 0.681147 0.075850 0.099 Uiso 1 1 calc R U . . .
C15 C 0.2154(6) 0.9032(3) 0.2472(2) 0.0852(13) Uani 1 1 d . . . . .
H15A H 0.254617 0.886657 0.287903 0.128 Uiso 1 1 calc R U . . .
H15B H 0.249650 0.965138 0.236963 0.128 Uiso 1 1 calc R U . . .
H15C H 0.100684 0.900625 0.247130 0.128 Uiso 1 1 calc R U . . .
C24 C 0.0717(5) 0.6755(4) 0.2889(2) 0.0882(13) Uani 1 1 d . . . . .
H24A H 0.115646 0.733104 0.273939 0.132 Uiso 1 1 calc R U . . .
H24B H 0.019919 0.643520 0.255113 0.132 Uiso 1 1 calc R U . . .
H24C H -0.004795 0.688163 0.321329 0.132 Uiso 1 1 calc R U . . .
B1 B 0.4169(5) 0.7432(3) 0.2884(2) 0.0607(11) Uani 1 1 d . . . . .
C9 C 0.6058(6) 0.9124(4) 0.4849(2) 0.0917(14) Uani 1 1 d . . . . .
H9 H 0.679188 0.951199 0.504548 0.110 Uiso 1 1 calc R U . . .
C21 C 0.5513(5) 0.6243(3) 0.1834(2) 0.0952(15) Uani 1 1 d . . . . .
H21A H 0.570048 0.621774 0.227702 0.143 Uiso 1 1 calc R U . . .
H21B H 0.505724 0.566395 0.169734 0.143 Uiso 1 1 calc R U . . .
H21C H 0.650719 0.634639 0.162080 0.143 Uiso 1 1 calc R U . . .
C11 C 0.9491(6) 1.0566(3) 0.3747(3) 0.1072(17) Uani 1 1 d . . . . .
H11A H 1.026427 1.089332 0.399611 0.161 Uiso 1 1 calc R U . . .
H11B H 1.002488 1.024808 0.341205 0.161 Uiso 1 1 calc R U . . .
H11C H 0.873663 1.100189 0.357752 0.161 Uiso 1 1 calc R U . . .
C30 C 0.6467(5) 0.6153(3) 0.3574(2) 0.0918(14) Uani 1 1 d . . . . .
H30A H 0.664422 0.676401 0.340557 0.138 Uiso 1 1 calc R U . . .
H30B H 0.672369 0.615195 0.401199 0.138 Uiso 1 1 calc R U . . .
H30C H 0.713582 0.571258 0.336035 0.138 Uiso 1 1 calc R U . . .
C7 C 0.3754(6) 0.8146(4) 0.4913(2) 0.0911(14) Uani 1 1 d . . . . .
H7 H 0.294582 0.787850 0.515135 0.109 Uiso 1 1 calc R U . . .
C8 C 0.4859(7) 0.8753(4) 0.5187(2) 0.1047(17) Uani 1 1 d . . . . .
H8 H 0.476470 0.890188 0.560882 0.126 Uiso 1 1 calc R U . . .
C12 C 0.9740(7) 0.9374(5) 0.4532(3) 0.126(2) Uani 1 1 d . . . . .
H12A H 1.049551 0.979578 0.471677 0.189 Uiso 1 1 calc R U . . .
H12B H 0.915118 0.906412 0.485688 0.189 Uiso 1 1 calc R U . . .
H12C H 1.029927 0.892038 0.428535 0.189 Uiso 1 1 calc R U . . .
C27 C 0.2216(7) 0.3760(3) 0.3908(3) 0.126(2) Uani 1 1 d . . . . .
H27A H 0.109341 0.366354 0.384002 0.189 Uiso 1 1 calc R U . . .
H27B H 0.281259 0.328776 0.369286 0.189 Uiso 1 1 calc R U . . .
H27C H 0.244038 0.372716 0.434814 0.189 Uiso 1 1 calc R U . . .
C18 C 0.2415(8) 0.8062(5) 0.0239(2) 0.129(2) Uani 1 1 d . . . . .
H18A H 0.290015 0.759919 -0.002360 0.194 Uiso 1 1 calc R U . . .
H18B H 0.127248 0.801803 0.020682 0.194 Uiso 1 1 calc R U . . .
H18C H 0.275456 0.866996 0.010781 0.194 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
N1 C1 1.409(5) . ?
N1 C12 1.444(7) . ?
N1 C11 1.465(6) . ?
C22 C29 1.398(5) . ?
C22 C23 1.424(5) . ?
C22 B1 1.584(6) . ?
C13 C14 1.414(5) . ?
C13 C20 1.418(5) . ?
C13 B1 1.570(6) . ?
C5 C6 1.413(5) . ?
C5 C10 1.427(5) . ?
C5 C4 1.435(5) . ?
C4 C3 1.385(5) . ?
C4 B1 1.554(6) . ?
C23 C25 1.388(5) . ?
C23 C24 1.488(5) . ?
C14 C16 1.378(6) . ?
C14 C15 1.516(6) . ?
C29 C28 1.390(6) . ?
C29 C30 1.520(6) . ?
C20 C19 1.398(6) . ?
C20 C21 1.495(6) . ?
C10 C9 1.414(6) . ?
C10 C1 1.423(5) . ?
C3 C2 1.396(5) . ?
C3 H3 0.9300 . ?
C25 C26 1.367(6) . ?
C25 H25 0.9300 . ?
C16 C17 1.365(6) . ?
C16 H16 0.9300 . ?
C2 C1 1.363(5) . ?
C2 H2 0.9300 . ?
C17 C19 1.374(6) . ?
C17 C18 1.507(6) . ?
C26 C28 1.365(6) . ?
C26 C27 1.528(6) . ?
C28 H28 0.9300 . ?
C6 C7 1.362(6) . ?
C6 H6 0.9300 . ?
C19 H19 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C9 C8 1.346(6) . ?
C9 H9 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C7 C8 1.399(6) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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 C12 115.5(4) . . ?
C1 N1 C11 116.1(4) . . ?
C12 N1 C11 111.6(4) . . ?
C29 C22 C23 117.2(4) . . ?
C29 C22 B1 122.0(3) . . ?
C23 C22 B1 120.8(3) . . ?
C14 C13 C20 116.9(3) . . ?
C14 C13 B1 120.2(3) . . ?
C20 C13 B1 122.8(4) . . ?
C6 C5 C10 117.8(3) . . ?
C6 C5 C4 121.4(3) . . ?
C10 C5 C4 120.7(3) . . ?
C3 C4 C5 115.9(3) . . ?
C3 C4 B1 117.3(3) . . ?
C5 C4 B1 126.5(3) . . ?
C25 C23 C22 119.6(4) . . ?
C25 C23 C24 117.5(4) . . ?
C22 C23 C24 122.7(4) . . ?
C16 C14 C13 120.7(4) . . ?
C16 C14 C15 118.5(4) . . ?
C13 C14 C15 120.8(4) . . ?
C28 C29 C22 120.4(4) . . ?
C28 C29 C30 117.7(4) . . ?
C22 C29 C30 121.8(4) . . ?
C19 C20 C13 119.4(4) . . ?
C19 C20 C21 119.8(4) . . ?
C13 C20 C21 120.7(4) . . ?
C9 C10 C1 122.3(4) . . ?
C9 C10 C5 118.0(4) . . ?
C1 C10 C5 119.6(3) . . ?
C4 C3 C2 123.4(3) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C26 C25 C23 122.5(4) . . ?
C26 C25 H25 118.8 . . ?
C23 C25 H25 118.8 . . ?
C17 C16 C14 122.7(4) . . ?
C17 C16 H16 118.6 . . ?
C14 C16 H16 118.6 . . ?
C1 C2 C3 121.2(4) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C2 C1 N1 122.4(4) . . ?
C2 C1 C10 118.6(3) . . ?
N1 C1 C10 118.9(4) . . ?
C16 C17 C19 117.5(4) . . ?
C16 C17 C18 120.8(5) . . ?
C19 C17 C18 121.8(5) . . ?
C28 C26 C25 118.0(4) . . ?
C28 C26 C27 120.4(5) . . ?
C25 C26 C27 121.6(4) . . ?
C26 C28 C29 122.3(4) . . ?
C26 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C7 C6 C5 122.4(4) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C17 C19 C20 122.7(4) . . ?
C17 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C4 B1 C13 118.4(3) . . ?
C4 B1 C22 122.7(3) . . ?
C13 B1 C22 118.7(3) . . ?
C8 C9 C10 121.9(4) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C6 C7 C8 119.0(4) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 120.9(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
C6 C5 C4 C3 172.0(4) . . . . ?
C10 C5 C4 C3 -3.6(5) . . . . ?
C6 C5 C4 B1 -14.0(6) . . . . ?
C10 C5 C4 B1 170.4(4) . . . . ?
C29 C22 C23 C25 -2.2(5) . . . . ?
B1 C22 C23 C25 176.8(3) . . . . ?
C29 C22 C23 C24 173.9(4) . . . . ?
B1 C22 C23 C24 -7.0(6) . . . . ?
C20 C13 C14 C16 1.7(5) . . . . ?
B1 C13 C14 C16 -174.7(3) . . . . ?
C20 C13 C14 C15 -179.0(4) . . . . ?
B1 C13 C14 C15 4.5(5) . . . . ?
C23 C22 C29 C28 3.7(5) . . . . ?
B1 C22 C29 C28 -175.3(4) . . . . ?
C23 C22 C29 C30 -178.2(4) . . . . ?
B1 C22 C29 C30 2.8(6) . . . . ?
C14 C13 C20 C19 -0.3(5) . . . . ?
B1 C13 C20 C19 176.0(4) . . . . ?
C14 C13 C20 C21 177.3(3) . . . . ?
B1 C13 C20 C21 -6.4(5) . . . . ?
C6 C5 C10 C9 -0.2(6) . . . . ?
C4 C5 C10 C9 175.5(4) . . . . ?
C6 C5 C10 C1 -179.0(4) . . . . ?
C4 C5 C10 C1 -3.2(6) . . . . ?
C5 C4 C3 C2 6.1(6) . . . . ?
B1 C4 C3 C2 -168.5(4) . . . . ?
C22 C23 C25 C26 0.0(6) . . . . ?
C24 C23 C25 C26 -176.3(4) . . . . ?
C13 C14 C16 C17 -1.2(6) . . . . ?
C15 C14 C16 C17 179.5(4) . . . . ?
C4 C3 C2 C1 -1.6(6) . . . . ?
C3 C2 C1 N1 177.5(4) . . . . ?
C3 C2 C1 C10 -5.6(6) . . . . ?
C12 N1 C1 C2 -113.9(5) . . . . ?
C11 N1 C1 C2 19.6(6) . . . . ?
C12 N1 C1 C10 69.2(5) . . . . ?
C11 N1 C1 C10 -157.3(4) . . . . ?
C9 C10 C1 C2 -170.8(4) . . . . ?
C5 C10 C1 C2 7.9(6) . . . . ?
C9 C10 C1 N1 6.2(6) . . . . ?
C5 C10 C1 N1 -175.1(3) . . . . ?
C14 C16 C17 C19 -0.7(6) . . . . ?
C14 C16 C17 C18 -179.9(4) . . . . ?
C23 C25 C26 C28 0.7(6) . . . . ?
C23 C25 C26 C27 -178.7(4) . . . . ?
C25 C26 C28 C29 0.9(6) . . . . ?
C27 C26 C28 C29 -179.7(4) . . . . ?
C22 C29 C28 C26 -3.2(6) . . . . ?
C30 C29 C28 C26 178.6(4) . . . . ?
C10 C5 C6 C7 0.0(6) . . . . ?
C4 C5 C6 C7 -175.7(4) . . . . ?
C16 C17 C19 C20 2.2(6) . . . . ?
C18 C17 C19 C20 -178.7(5) . . . . ?
C13 C20 C19 C17 -1.7(6) . . . . ?
C21 C20 C19 C17 -179.3(4) . . . . ?
C3 C4 B1 C13 -31.1(5) . . . . ?
C5 C4 B1 C13 154.9(4) . . . . ?
C3 C4 B1 C22 144.0(4) . . . . ?
C5 C4 B1 C22 -30.0(6) . . . . ?
C14 C13 B1 C4 -66.3(4) . . . . ?
C20 C13 B1 C4 117.4(4) . . . . ?
C14 C13 B1 C22 118.3(4) . . . . ?
C20 C13 B1 C22 -57.9(5) . . . . ?
C29 C22 B1 C4 -51.0(5) . . . . ?
C23 C22 B1 C4 130.0(4) . . . . ?
C29 C22 B1 C13 124.1(4) . . . . ?
C23 C22 B1 C13 -54.9(5) . . . . ?
C1 C10 C9 C8 178.1(5) . . . . ?
C5 C10 C9 C8 -0.6(7) . . . . ?
C5 C6 C7 C8 1.0(7) . . . . ?
C10 C9 C8 C7 1.6(8) . . . . ?
C6 C7 C8 C9 -1.8(8) . . . . ?

_refine_diff_density_max         0.147
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.033



####################################################################### 
# 
# 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_C2
_database_code_depnum_ccdc_archive 'CCDC 2288524'
loop_
_audit_author_name
_audit_author_address
'Ramar Arumugam'
;Tata Institute of Fundamental Research
India
;
_audit_update_record             
;
2024-05-27 deposited with the CCDC.	2024-10-07 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            'C30 H34 B N'
_chemical_formula_weight         419.39

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      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                   7.9503(4)
_cell_length_b                   8.3312(4)
_cell_length_c                   19.4228(9)
_cell_angle_alpha                78.527(4)
_cell_angle_beta                 89.087(4)
_cell_angle_gamma                87.192(4)
_cell_volume                     1259.24(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5084
_cell_measurement_theta_min      2.9080
_cell_measurement_theta_max      25.6990

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_F_000             452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.382
_exptl_crystal_size_min          0.276
_exptl_absorpt_coefficient_mu    0.062
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88760
_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      298(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            13236
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.773
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             4372
_reflns_number_gt                3389
_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    'SHELXL-2018/3 (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)+(0.0916P)²+0.1728P] 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         4372
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1787
_refine_ls_wR_factor_gt          0.1667
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.011
_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 -0.0185(2) 0.2000(2) 0.52883(9) 0.0826(6) Uani 1 1 d . . . . .
B1 B 0.4924(3) 0.7413(2) 0.21552(11) 0.0533(5) Uani 1 1 d . . . . .
C1 C 0.4157(2) 0.6389(2) 0.28372(10) 0.0587(5) Uani 1 1 d . . . . .
C2 C 0.2497(2) 0.5985(2) 0.28787(9) 0.0573(5) Uani 1 1 d . . . . .
H2 H 0.180978 0.636217 0.249157 0.069 Uiso 1 1 calc R U . . .
C3 C 0.1791(2) 0.5015(2) 0.34880(9) 0.0531(4) Uani 1 1 d . . . . .
C4 C 0.0086(2) 0.4645(2) 0.35391(10) 0.0621(5) Uani 1 1 d . . . . .
H4 H -0.062603 0.507272 0.316531 0.074 Uiso 1 1 calc R U . . .
C5 C -0.0549(3) 0.3678(2) 0.41208(10) 0.0658(5) Uani 1 1 d . . . . .
H5 H -0.168395 0.345165 0.413484 0.079 Uiso 1 1 calc R U . . .
C6 C 0.0484(3) 0.2999(2) 0.47126(10) 0.0627(5) Uani 1 1 d . . . . .
C7 C 0.2151(3) 0.3372(2) 0.46749(10) 0.0643(5) Uani 1 1 d . . . . .
H7 H 0.284533 0.295266 0.505572 0.077 Uiso 1 1 calc R U . . .
C8 C 0.2846(2) 0.4381(2) 0.40702(9) 0.0564(5) Uani 1 1 d . . . . .
C9 C 0.4542(3) 0.4798(3) 0.40294(10) 0.0678(5) Uani 1 1 d . . . . .
H9 H 0.525340 0.439069 0.440586 0.081 Uiso 1 1 calc R U . . .
C10 C 0.5156(3) 0.5784(3) 0.34488(10) 0.0670(5) Uani 1 1 d . . . . .
H10 H 0.626875 0.608007 0.344802 0.080 Uiso 1 1 calc R U . . .
C11 C -0.1935(3) 0.1646(3) 0.53363(13) 0.0910(7) Uani 1 1 d . . . . .
H11A H -0.258779 0.259420 0.541462 0.136 Uiso 1 1 calc R U . . .
H11B H -0.210557 0.074523 0.572003 0.136 Uiso 1 1 calc R U . . .
H11C H -0.228179 0.136222 0.490647 0.136 Uiso 1 1 calc R U . . .
C12 C 0.0814(4) 0.1368(3) 0.59075(12) 0.0976(8) Uani 1 1 d . . . . .
H12A H 0.185506 0.087884 0.577287 0.146 Uiso 1 1 calc R U . . .
H12B H 0.020450 0.055714 0.622130 0.146 Uiso 1 1 calc R U . . .
H12C H 0.104640 0.224804 0.613930 0.146 Uiso 1 1 calc R U . . .
C13 C 0.4141(2) 0.7261(2) 0.14289(9) 0.0509(4) Uani 1 1 d . . . . .
C14 C 0.3557(2) 0.8650(2) 0.09346(9) 0.0533(4) Uani 1 1 d . . . . .
C15 C 0.2716(3) 0.8443(2) 0.03393(10) 0.0666(5) Uani 1 1 d . . . . .
H15 H 0.229597 0.936849 0.002964 0.080 Uiso 1 1 calc R U . . .
C16 C 0.2477(3) 0.6923(3) 0.01883(10) 0.0725(6) Uani 1 1 d . . . . .
C17 C 0.3132(3) 0.5581(3) 0.06511(11) 0.0725(6) Uani 1 1 d . . . . .
H17 H 0.303406 0.454605 0.054873 0.087 Uiso 1 1 calc R U . . .
C18 C 0.3936(2) 0.5711(2) 0.12660(10) 0.0597(5) Uani 1 1 d . . . . .
C19 C 0.3801(3) 1.0367(2) 0.10289(11) 0.0681(5) Uani 1 1 d . . . . .
H19A H 0.495742 1.062541 0.093814 0.102 Uiso 1 1 calc R U . . .
H19B H 0.350976 1.045641 0.150185 0.102 Uiso 1 1 calc R U . . .
H19C H 0.309227 1.111928 0.070702 0.102 Uiso 1 1 calc R U . . .
C20 C 0.1532(5) 0.6746(4) -0.04613(14) 0.1151(10) Uani 1 1 d . . . . .
H20A H 0.175918 0.566558 -0.055355 0.173 Uiso 1 1 calc R U . . .
H20B H 0.189322 0.754560 -0.085562 0.173 Uiso 1 1 calc R U . . .
H20C H 0.034561 0.691386 -0.038665 0.173 Uiso 1 1 calc R U . . .
C21 C 0.4646(3) 0.4145(2) 0.17249(13) 0.0827(7) Uani 1 1 d . . . . .
H21A H 0.380967 0.369998 0.206180 0.124 Uiso 1 1 calc R U . . .
H21B H 0.562076 0.437941 0.196643 0.124 Uiso 1 1 calc R U . . .
H21C H 0.495728 0.336405 0.143714 0.124 Uiso 1 1 calc R U . . .
C22 C 0.6418(2) 0.8558(2) 0.22123(9) 0.0520(4) Uani 1 1 d . . . . .
C23 C 0.6251(2) 0.9784(2) 0.26187(9) 0.0543(4) Uani 1 1 d . . . . .
C24 C 0.7518(2) 1.0873(2) 0.26130(9) 0.0568(5) Uani 1 1 d . . . . .
H24 H 0.736000 1.170475 0.286690 0.068 Uiso 1 1 calc R U . . .
C25 C 0.8997(2) 1.0767(2) 0.22462(10) 0.0587(5) Uani 1 1 d . . . . .
C26 C 0.9193(2) 0.9522(2) 0.18727(10) 0.0600(5) Uani 1 1 d . . . . .
H26 H 1.020270 0.940300 0.163591 0.072 Uiso 1 1 calc R U . . .
C27 C 0.7939(2) 0.8441(2) 0.18378(9) 0.0552(4) Uani 1 1 d . . . . .
C28 C 0.4705(3) 1.0012(3) 0.30579(12) 0.0758(6) Uani 1 1 d . . . . .
H28A H 0.479114 0.926397 0.350228 0.114 Uiso 1 1 calc R U . . .
H28B H 0.372046 0.979849 0.281701 0.114 Uiso 1 1 calc R U . . .
H28C H 0.462155 1.111710 0.313347 0.114 Uiso 1 1 calc R U . . .
C29 C 1.0336(3) 1.1989(3) 0.22476(14) 0.0841(7) Uani 1 1 d . . . . .
H29A H 0.991252 1.305985 0.202148 0.126 Uiso 1 1 calc R U . . .
H29B H 1.131304 1.167930 0.199893 0.126 Uiso 1 1 calc R U . . .
H29C H 1.063312 1.200458 0.272320 0.126 Uiso 1 1 calc R U . . .
C30 C 0.8258(3) 0.7144(3) 0.13996(13) 0.0776(6) Uani 1 1 d . . . . .
H30A H 0.754636 0.738327 0.099388 0.116 Uiso 1 1 calc R U . . .
H30B H 0.801448 0.608917 0.167444 0.116 Uiso 1 1 calc R U . . .
H30C H 0.941650 0.713648 0.125230 0.116 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
N1 C6 1.371(2) . ?
N1 C11 1.434(3) . ?
N1 C12 1.447(3) . ?
B1 C1 1.559(3) . ?
B1 C22 1.578(3) . ?
B1 C13 1.581(3) . ?
C1 C2 1.375(2) . ?
C1 C10 1.431(3) . ?
C2 C3 1.418(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.403(2) . ?
C3 C8 1.418(2) . ?
C4 C5 1.357(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.429(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.374(3) . ?
C7 C8 1.423(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.406(3) . ?
C9 C10 1.356(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C18 1.407(2) . ?
C13 C14 1.413(2) . ?
C14 C15 1.389(3) . ?
C14 C19 1.500(2) . ?
C15 C16 1.378(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(3) . ?
C16 C20 1.514(3) . ?
C17 C18 1.389(3) . ?
C17 H17 0.9300 . ?
C18 C21 1.515(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.410(2) . ?
C22 C27 1.410(2) . ?
C23 C24 1.386(2) . ?
C23 C28 1.510(3) . ?
C24 C25 1.373(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.381(3) . ?
C25 C29 1.508(3) . ?
C26 C27 1.387(2) . ?
C26 H26 0.9300 . ?
C27 C30 1.513(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 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
C6 N1 C11 122.2(2) . . ?
C6 N1 C12 121.3(2) . . ?
C11 N1 C12 116.30(18) . . ?
C1 B1 C22 119.55(16) . . ?
C1 B1 C13 117.67(15) . . ?
C22 B1 C13 122.78(15) . . ?
C2 C1 C10 116.39(16) . . ?
C2 C1 B1 121.91(17) . . ?
C10 C1 B1 121.68(16) . . ?
C1 C2 C3 122.63(17) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 H2 118.7 . . ?
C4 C3 C8 118.28(16) . . ?
C4 C3 C2 122.69(16) . . ?
C8 C3 C2 119.02(16) . . ?
C5 C4 C3 121.54(18) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 121.62(18) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
N1 C6 C7 122.14(19) . . ?
N1 C6 C5 120.34(19) . . ?
C7 C6 C5 117.51(17) . . ?
C6 C7 C8 121.89(18) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C9 C8 C3 118.36(16) . . ?
C9 C8 C7 122.50(17) . . ?
C3 C8 C7 119.13(17) . . ?
C10 C9 C8 120.91(18) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C1 122.56(18) . . ?
C9 C10 H10 118.7 . . ?
C1 C10 H10 118.7 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 117.44(17) . . ?
C18 C13 B1 120.50(16) . . ?
C14 C13 B1 122.01(15) . . ?
C15 C14 C13 119.70(16) . . ?
C15 C14 C19 118.00(17) . . ?
C13 C14 C19 122.29(17) . . ?
C16 C15 C14 122.77(19) . . ?
C16 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C17 C16 C15 117.18(19) . . ?
C17 C16 C20 121.6(2) . . ?
C15 C16 C20 121.2(2) . . ?
C16 C17 C18 122.55(19) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C17 C18 C13 120.20(18) . . ?
C17 C18 C21 117.61(18) . . ?
C13 C18 C21 122.12(18) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 117.55(15) . . ?
C23 C22 B1 120.91(15) . . ?
C27 C22 B1 121.49(15) . . ?
C24 C23 C22 120.11(16) . . ?
C24 C23 C28 117.07(16) . . ?
C22 C23 C28 122.80(16) . . ?
C25 C24 C23 122.42(17) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C24 C25 C26 117.46(16) . . ?
C24 C25 C29 120.72(18) . . ?
C26 C25 C29 121.82(18) . . ?
C25 C26 C27 122.44(17) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C26 C27 C22 119.91(16) . . ?
C26 C27 C30 118.44(16) . . ?
C22 C27 C30 121.65(16) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
C22 B1 C1 C2 150.07(18) . . . . ?
C13 B1 C1 C2 -29.4(3) . . . . ?
C22 B1 C1 C10 -31.5(3) . . . . ?
C13 B1 C1 C10 149.00(18) . . . . ?
C10 C1 C2 C3 -0.3(3) . . . . ?
B1 C1 C2 C3 178.18(16) . . . . ?
C1 C2 C3 C4 177.93(17) . . . . ?
C1 C2 C3 C8 -2.5(3) . . . . ?
C8 C3 C4 C5 -1.4(3) . . . . ?
C2 C3 C4 C5 178.19(18) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C11 N1 C6 C7 178.2(2) . . . . ?
C12 N1 C6 C7 3.9(3) . . . . ?
C11 N1 C6 C5 -2.5(3) . . . . ?
C12 N1 C6 C5 -176.8(2) . . . . ?
C4 C5 C6 N1 -178.78(19) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
N1 C6 C7 C8 178.67(18) . . . . ?
C5 C6 C7 C8 -0.7(3) . . . . ?
C4 C3 C8 C9 -177.81(17) . . . . ?
C2 C3 C8 C9 2.6(3) . . . . ?
C4 C3 C8 C7 1.3(3) . . . . ?
C2 C3 C8 C7 -178.34(16) . . . . ?
C6 C7 C8 C9 178.79(18) . . . . ?
C6 C7 C8 C3 -0.3(3) . . . . ?
C3 C8 C9 C10 0.1(3) . . . . ?
C7 C8 C9 C10 -178.91(19) . . . . ?
C8 C9 C10 C1 -3.1(3) . . . . ?
C2 C1 C10 C9 3.2(3) . . . . ?
B1 C1 C10 C9 -175.32(19) . . . . ?
C1 B1 C13 C18 -50.8(2) . . . . ?
C22 B1 C13 C18 129.72(18) . . . . ?
C1 B1 C13 C14 126.38(18) . . . . ?
C22 B1 C13 C14 -53.1(2) . . . . ?
C18 C13 C14 C15 4.2(2) . . . . ?
B1 C13 C14 C15 -173.05(16) . . . . ?
C18 C13 C14 C19 -176.16(16) . . . . ?
B1 C13 C14 C19 6.6(3) . . . . ?
C13 C14 C15 C16 -2.8(3) . . . . ?
C19 C14 C15 C16 177.57(18) . . . . ?
C14 C15 C16 C17 -0.9(3) . . . . ?
C14 C15 C16 C20 179.2(2) . . . . ?
C15 C16 C17 C18 3.0(3) . . . . ?
C20 C16 C17 C18 -177.0(2) . . . . ?
C16 C17 C18 C13 -1.5(3) . . . . ?
C16 C17 C18 C21 -178.5(2) . . . . ?
C14 C13 C18 C17 -2.2(3) . . . . ?
B1 C13 C18 C17 175.12(16) . . . . ?
C14 C13 C18 C21 174.65(17) . . . . ?
B1 C13 C18 C21 -8.1(3) . . . . ?
C1 B1 C22 C23 -56.3(2) . . . . ?
C13 B1 C22 C23 123.23(19) . . . . ?
C1 B1 C22 C27 126.44(19) . . . . ?
C13 B1 C22 C27 -54.1(2) . . . . ?
C27 C22 C23 C24 3.2(3) . . . . ?
B1 C22 C23 C24 -174.24(16) . . . . ?
C27 C22 C23 C28 -178.46(17) . . . . ?
B1 C22 C23 C28 4.1(3) . . . . ?
C22 C23 C24 C25 -3.0(3) . . . . ?
C28 C23 C24 C25 178.53(17) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C23 C24 C25 C29 179.32(18) . . . . ?
C24 C25 C26 C27 2.5(3) . . . . ?
C29 C25 C26 C27 -176.66(19) . . . . ?
C25 C26 C27 C22 -2.2(3) . . . . ?
C25 C26 C27 C30 178.46(19) . . . . ?
C23 C22 C27 C26 -0.6(3) . . . . ?
B1 C22 C27 C26 176.75(17) . . . . ?
C23 C22 C27 C30 178.64(17) . . . . ?
B1 C22 C27 C30 -4.0(3) . . . . ?

_refine_diff_density_max         0.218
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.037



####################################################################### 
# 
# 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_C3
_database_code_depnum_ccdc_archive 'CCDC 2291487'
loop_
_audit_author_name
_audit_author_address
'Ramar Arumugam'
;Tata Institute of Fundamental Research
India
;
_audit_update_record             
;
2024-05-27 deposited with the CCDC.	2024-10-07 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         'C31 H37 B N, C F3 O3 S, 2(C H2 Cl2)'
_chemical_formula_sum            'C34 H41 B Cl4 F3 N O3 S'
_chemical_formula_weight         753.35

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   17.9022(7)
_cell_length_b                   8.3999(3)
_cell_length_c                   47.9410(16)
_cell_angle_alpha                90
_cell_angle_beta                 94.795(3)
_cell_angle_gamma                90
_cell_volume                     7184.0(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10742
_cell_measurement_theta_min      2.8500
_cell_measurement_theta_max      29.7460

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             3136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.439
_shelx_estimated_absorpt_T_min   0.957
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77824
_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      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47290
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_theta_min         2.841
_diffrn_reflns_theta_max         30.561
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             10077
_reflns_number_gt                7829
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1070P)²+27.0341P] 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         10077
_refine_ls_number_parameters     461
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0764
_refine_ls_wR_factor_ref         0.2146
_refine_ls_wR_factor_gt          0.2016
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_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
S1 S 0.38183(4) 0.66588(12) 0.44649(2) 0.0377(2) Uani 1 1 d . . . . .
Cl1 Cl 0.72305(6) -0.09864(13) 0.40960(2) 0.0590(3) Uani 1 1 d . . . . .
Cl2 Cl 0.81154(7) -0.15969(12) 0.36245(2) 0.0593(3) Uani 1 1 d . . . . .
F2 F 0.39652(12) 0.6706(3) 0.39269(4) 0.0447(5) Uani 1 1 d . . . . .
F1 F 0.40967(13) 0.4379(3) 0.41191(5) 0.0510(5) Uani 1 1 d . . . . .
F3 F 0.29995(12) 0.5411(3) 0.40422(5) 0.0601(7) Uani 1 1 d . . . . .
O1 O 0.46174(13) 0.6841(3) 0.45208(4) 0.0364(5) Uani 1 1 d . . . . .
N00A N 0.61604(13) 0.3627(3) 0.45633(4) 0.0209(4) Uani 1 1 d . . . . .
C27 C 0.46307(13) 0.8655(3) 0.30543(4) 0.0147(4) Uani 1 1 d . . . . .
C24 C 0.57685(12) 0.7060(3) 0.31282(4) 0.0147(4) Uani 1 1 d . . . . .
C23 C 0.53579(13) 0.5795(3) 0.32324(4) 0.0143(4) Uani 1 1 d . . . . .
C5 C 0.57158(13) 0.2307(3) 0.40950(5) 0.0158(4) Uani 1 1 d . . . . .
C10 C 0.56365(12) 0.2440(3) 0.37943(4) 0.0140(4) Uani 1 1 d . . . . .
C26 C 0.54051(13) 0.8482(3) 0.30458(5) 0.0155(4) Uani 1 1 d . . . . .
H26 H 0.569031 0.934446 0.298302 0.019 Uiso 1 1 calc R U . . .
C30 C 0.45787(13) 0.5984(3) 0.32476(4) 0.0144(4) Uani 1 1 d . . . . .
C29 C 0.42289(12) 0.7389(3) 0.31550(5) 0.0157(4) Uani 1 1 d . . . . .
H29 H 0.370176 0.748737 0.316059 0.019 Uiso 1 1 calc R U . . .
C21 C 0.58251(12) 0.2972(3) 0.28290(5) 0.0143(4) Uani 1 1 d . . . . .
C14 C 0.61380(12) 0.3099(3) 0.31115(4) 0.0134(4) Uani 1 1 d . . . . .
C1 C 0.57953(13) 0.3897(3) 0.36546(4) 0.0150(4) Uani 1 1 d . . . . .
C9 C 0.53763(13) 0.1093(3) 0.36339(5) 0.0179(4) Uani 1 1 d . . . . .
H9 H 0.532893 0.117354 0.343557 0.022 Uiso 1 1 calc R U . . .
O2 O 0.34762(15) 0.5513(5) 0.46387(5) 0.0624(9) Uani 1 1 d . . . . .
C20 C 0.61629(13) 0.1993(3) 0.26400(5) 0.0160(4) Uani 1 1 d . . . . .
H20 H 0.594052 0.190955 0.245366 0.019 Uiso 1 1 calc R U . . .
C17 C 0.71321(13) 0.1299(3) 0.29907(5) 0.0167(4) Uani 1 1 d . . . . .
H17 H 0.758351 0.074572 0.304530 0.020 Uiso 1 1 calc R U . . .
C15 C 0.68105(12) 0.2244(3) 0.31875(5) 0.0152(4) Uani 1 1 d . . . . .
C31 C 0.41074(14) 0.4643(3) 0.33500(5) 0.0198(5) Uani 1 1 d . . . . .
H31A H 0.410630 0.374874 0.321869 0.030 Uiso 1 1 calc R U . . .
H31B H 0.359275 0.501715 0.336241 0.030 Uiso 1 1 calc R U . . .
H31C H 0.431808 0.429472 0.353525 0.030 Uiso 1 1 calc R U . . .
C3 C 0.60060(13) 0.3676(3) 0.42488(5) 0.0173(4) Uani 1 1 d . . . . .
C34 C 0.61428(14) 0.5067(3) 0.41138(5) 0.0202(5) Uani 1 1 d . . . . .
H34 H 0.632460 0.596558 0.421909 0.024 Uiso 1 1 calc R U . . .
O3 O 0.34135(17) 0.8130(4) 0.44241(6) 0.0620(9) Uani 1 1 d . . . . .
C18 C 0.68142(13) 0.1137(3) 0.27157(5) 0.0170(4) Uani 1 1 d . . . . .
C28 C 0.42400(14) 1.0165(3) 0.29548(5) 0.0202(5) Uani 1 1 d . . . . .
H28A H 0.460977 1.092174 0.289385 0.030 Uiso 1 1 calc R U . . .
H28B H 0.398432 1.063214 0.310818 0.030 Uiso 1 1 calc R U . . .
H28C H 0.387162 0.992269 0.279771 0.030 Uiso 1 1 calc R U . . .
C6 C 0.55022(14) 0.0834(3) 0.42130(5) 0.0203(5) Uani 1 1 d . . . . .
H6 H 0.553616 0.072069 0.441079 0.024 Uiso 1 1 calc R U . . .
C8 C 0.51923(15) -0.0310(3) 0.37549(5) 0.0225(5) Uani 1 1 d . . . . .
H8 H 0.502880 -0.119379 0.364214 0.027 Uiso 1 1 calc R U . . .
C22 C 0.51274(13) 0.3850(3) 0.27126(5) 0.0179(4) Uani 1 1 d . . . . .
H22A H 0.473863 0.376008 0.284404 0.027 Uiso 1 1 calc R U . . .
H22B H 0.494479 0.338287 0.253239 0.027 Uiso 1 1 calc R U . . .
H22C H 0.524787 0.497547 0.268623 0.027 Uiso 1 1 calc R U . . .
C2 C 0.60171(14) 0.5183(3) 0.38202(5) 0.0188(4) Uani 1 1 d . . . . .
H2 H 0.608762 0.618235 0.373339 0.023 Uiso 1 1 calc R U . . .
C7 C 0.52479(15) -0.0430(3) 0.40484(5) 0.0228(5) Uani 1 1 d . . . . .
H7 H 0.510865 -0.139319 0.413405 0.027 Uiso 1 1 calc R U . . .
C25 C 0.66027(14) 0.6917(3) 0.31027(6) 0.0235(5) Uani 1 1 d . . . . .
H25A H 0.684347 0.643727 0.327365 0.035 Uiso 1 1 calc R U . . .
H25B H 0.681464 0.797625 0.307627 0.035 Uiso 1 1 calc R U . . .
H25C H 0.669014 0.624312 0.294172 0.035 Uiso 1 1 calc R U . . .
C19 C 0.71611(15) 0.0089(3) 0.25065(5) 0.0236(5) Uani 1 1 d . . . . .
H19A H 0.676433 -0.040226 0.238197 0.035 Uiso 1 1 calc R U . . .
H19B H 0.746012 -0.074471 0.260567 0.035 Uiso 1 1 calc R U . . .
H19C H 0.748456 0.073245 0.239581 0.035 Uiso 1 1 calc R U . . .
C16 C 0.72243(14) 0.2349(3) 0.34763(5) 0.0223(5) Uani 1 1 d . . . . .
H16A H 0.723152 0.345814 0.354016 0.033 Uiso 1 1 calc R U . . .
H16B H 0.773972 0.197066 0.346802 0.033 Uiso 1 1 calc R U . . .
H16C H 0.696888 0.168800 0.360736 0.033 Uiso 1 1 calc R U . . .
C13 C 0.67180(16) 0.2329(3) 0.46518(6) 0.0267(5) Uani 1 1 d . . . . .
H13A H 0.650418 0.128923 0.459753 0.040 Uiso 1 1 calc R U . . .
H13B H 0.683004 0.236315 0.485534 0.040 Uiso 1 1 calc R U . . .
H13C H 0.718049 0.249508 0.455986 0.040 Uiso 1 1 calc R U . . .
C11 C 0.65078(19) 0.5156(3) 0.46799(5) 0.0308(6) Uani 1 1 d . . . . .
H11A H 0.698001 0.535260 0.459610 0.046 Uiso 1 1 calc R U . . .
H11B H 0.660570 0.506184 0.488347 0.046 Uiso 1 1 calc R U . . .
H11C H 0.616251 0.604307 0.463581 0.046 Uiso 1 1 calc R U . . .
C12 C 0.54386(17) 0.3430(4) 0.47025(5) 0.0291(6) Uani 1 1 d . . . . .
H12A H 0.510415 0.432625 0.465166 0.044 Uiso 1 1 calc R U . . .
H12B H 0.554916 0.340332 0.490610 0.044 Uiso 1 1 calc R U . . .
H12C H 0.519482 0.243267 0.463985 0.044 Uiso 1 1 calc R U . . .
C32 C 0.37141(17) 0.5734(4) 0.41206(6) 0.0362(7) Uani 1 1 d . . . . .
B1 B 0.57594(14) 0.4189(3) 0.33275(5) 0.0137(4) Uani 1 1 d . . . . .
C33 C 0.8121(2) -0.0831(5) 0.39653(8) 0.0452(8) Uani 1 1 d . . . . .
H33A H 0.827435 0.030117 0.396499 0.054 Uiso 1 1 calc R U . . .
H33B H 0.849302 -0.142014 0.409013 0.054 Uiso 1 1 calc R U . . .
Cl4B Cl 0.2518(2) 0.13968(19) 0.49384(5) 0.0478(8) Uani 0.520(3) 1 d D U P A -1
C4B C 0.3352(3) 0.1382(8) 0.47692(13) 0.0361(13) Uani 0.520(3) 1 d D U P A -1
H4BA H 0.339900 0.239675 0.466712 0.043 Uiso 0.520(3) 1 calc R U P A -1
H4BB H 0.333364 0.050485 0.463084 0.043 Uiso 0.520(3) 1 calc R U P A -1
Cl3 Cl 0.41529(9) 0.1127(2) 0.50145(4) 0.0414(5) Uani 0.520(3) 1 d D U P A -1
Cl3A Cl 0.3810(6) 0.1711(14) 0.46585(19) 0.239(4) Uani 0.480(3) 1 d D U P A -2
Cl4C Cl 0.4478(5) 0.0875(9) 0.51813(16) 0.186(3) Uani 0.480(3) 1 d D U P A -2
C4C C 0.3884(15) 0.009(3) 0.4907(4) 0.174(6) Uani 0.480(3) 1 d D U P A -2
H4CA H 0.338859 -0.019149 0.497088 0.209 Uiso 0.480(3) 1 calc R U P A -2
H4CB H 0.410645 -0.086930 0.482646 0.209 Uiso 0.480(3) 1 calc R U P A -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.438(3) . ?
S1 O1 1.441(2) . ?
S1 O2 1.442(3) . ?
S1 C32 1.820(3) . ?
Cl1 C33 1.766(4) . ?
Cl2 C33 1.755(4) . ?
F2 C32 1.342(3) . ?
F1 C32 1.329(4) . ?
F3 C32 1.331(4) . ?
N00A C3 1.511(3) . ?
N00A C12 1.512(4) . ?
N00A C11 1.514(3) . ?
N00A C13 1.514(3) . ?
C27 C29 1.392(3) . ?
C27 C26 1.398(3) . ?
C27 C28 1.507(3) . ?
C24 C26 1.400(3) . ?
C24 C23 1.408(3) . ?
C24 C25 1.513(3) . ?
C23 C30 1.412(3) . ?
C23 B1 1.578(3) . ?
C5 C6 1.426(3) . ?
C5 C3 1.440(3) . ?
C5 C10 1.441(3) . ?
C10 C9 1.424(3) . ?
C10 C1 1.435(3) . ?
C26 H26 0.9500 . ?
C30 C29 1.391(3) . ?
C30 C31 1.514(3) . ?
C29 H29 0.9500 . ?
C21 C20 1.398(3) . ?
C21 C14 1.426(3) . ?
C21 C22 1.516(3) . ?
C14 C15 1.423(3) . ?
C14 B1 1.577(3) . ?
C1 C2 1.379(3) . ?
C1 B1 1.583(3) . ?
C9 C8 1.366(3) . ?
C9 H9 0.9500 . ?
C20 C18 1.392(3) . ?
C20 H20 0.9500 . ?
C17 C15 1.393(3) . ?
C17 C18 1.398(3) . ?
C17 H17 0.9500 . ?
C15 C16 1.517(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C3 C34 1.367(3) . ?
C34 C2 1.410(3) . ?
C34 H34 0.9500 . ?
C18 C19 1.507(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C6 C7 1.377(4) . ?
C6 H6 0.9500 . ?
C8 C7 1.406(3) . ?
C8 H8 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C2 H2 0.9500 . ?
C7 H7 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
Cl4B C4B 1.759(6) . ?
C4B Cl3 1.789(6) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
Cl3A C4C 1.810(17) . ?
Cl4C C4C 1.748(17) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?

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
O3 S1 O1 114.51(19) . . ?
O3 S1 O2 114.75(19) . . ?
O1 S1 O2 115.24(15) . . ?
O3 S1 C32 103.36(16) . . ?
O1 S1 C32 103.82(14) . . ?
O2 S1 C32 102.87(18) . . ?
C3 N00A C12 110.59(19) . . ?
C3 N00A C11 112.37(19) . . ?
C12 N00A C11 105.6(2) . . ?
C3 N00A C13 111.16(19) . . ?
C12 N00A C13 111.4(2) . . ?
C11 N00A C13 105.4(2) . . ?
C29 C27 C26 118.2(2) . . ?
C29 C27 C28 120.9(2) . . ?
C26 C27 C28 120.9(2) . . ?
C26 C24 C23 120.0(2) . . ?
C26 C24 C25 118.9(2) . . ?
C23 C24 C25 121.1(2) . . ?
C24 C23 C30 118.7(2) . . ?
C24 C23 B1 120.6(2) . . ?
C30 C23 B1 120.64(19) . . ?
C6 C5 C3 126.0(2) . . ?
C6 C5 C10 117.2(2) . . ?
C3 C5 C10 116.8(2) . . ?
C9 C10 C1 119.6(2) . . ?
C9 C10 C5 118.6(2) . . ?
C1 C10 C5 121.8(2) . . ?
C27 C26 C24 121.3(2) . . ?
C27 C26 H26 119.4 . . ?
C24 C26 H26 119.4 . . ?
C29 C30 C23 120.0(2) . . ?
C29 C30 C31 119.1(2) . . ?
C23 C30 C31 120.8(2) . . ?
C30 C29 C27 121.8(2) . . ?
C30 C29 H29 119.1 . . ?
C27 C29 H29 119.1 . . ?
C20 C21 C14 120.2(2) . . ?
C20 C21 C22 115.82(19) . . ?
C14 C21 C22 124.01(19) . . ?
C15 C14 C21 117.54(19) . . ?
C15 C14 B1 121.72(19) . . ?
C21 C14 B1 120.72(19) . . ?
C2 C1 C10 117.3(2) . . ?
C2 C1 B1 115.8(2) . . ?
C10 C1 B1 127.0(2) . . ?
C8 C9 C10 122.4(2) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C18 C20 C21 122.2(2) . . ?
C18 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C15 C17 C18 122.4(2) . . ?
C15 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C17 C15 C14 120.2(2) . . ?
C17 C15 C16 117.0(2) . . ?
C14 C15 C16 122.8(2) . . ?
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 . . ?
C34 C3 C5 120.8(2) . . ?
C34 C3 N00A 118.1(2) . . ?
C5 C3 N00A 121.1(2) . . ?
C3 C34 C2 120.7(2) . . ?
C3 C34 H34 119.6 . . ?
C2 C34 H34 119.6 . . ?
C20 C18 C17 117.5(2) . . ?
C20 C18 C19 120.7(2) . . ?
C17 C18 C19 121.8(2) . . ?
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 . . ?
C7 C6 C5 121.9(2) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C9 C8 C7 119.2(2) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
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 . . ?
C1 C2 C34 122.3(2) . . ?
C1 C2 H2 118.8 . . ?
C34 C2 H2 118.8 . . ?
C6 C7 C8 120.7(2) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
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 . . ?
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 . . ?
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 . . ?
N00A C13 H13A 109.5 . . ?
N00A C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N00A C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N00A C11 H11A 109.5 . . ?
N00A C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N00A C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N00A C12 H12A 109.5 . . ?
N00A C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N00A C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F1 C32 F3 107.9(3) . . ?
F1 C32 F2 108.4(3) . . ?
F3 C32 F2 107.4(2) . . ?
F1 C32 S1 110.9(2) . . ?
F3 C32 S1 111.5(2) . . ?
F2 C32 S1 110.7(2) . . ?
C14 B1 C23 121.12(18) . . ?
C14 B1 C1 125.18(19) . . ?
C23 B1 C1 113.50(19) . . ?
Cl2 C33 Cl1 111.6(2) . . ?
Cl2 C33 H33A 109.3 . . ?
Cl1 C33 H33A 109.3 . . ?
Cl2 C33 H33B 109.3 . . ?
Cl1 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
Cl4B C4B Cl3 111.2(4) . . ?
Cl4B C4B H4BA 109.4 . . ?
Cl3 C4B H4BA 109.4 . . ?
Cl4B C4B H4BB 109.4 . . ?
Cl3 C4B H4BB 109.4 . . ?
H4BA C4B H4BB 108.0 . . ?
Cl4C C4C Cl3A 102.5(10) . . ?
Cl4C C4C H4CA 111.3 . . ?
Cl3A C4C H4CA 111.3 . . ?
Cl4C C4C H4CB 111.3 . . ?
Cl3A C4C H4CB 111.3 . . ?
H4CA C4C H4CB 109.2 . . ?

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
C26 C24 C23 C30 0.9(3) . . . . ?
C25 C24 C23 C30 -179.0(2) . . . . ?
C26 C24 C23 B1 -179.7(2) . . . . ?
C25 C24 C23 B1 0.4(3) . . . . ?
C6 C5 C10 C9 -2.0(3) . . . . ?
C3 C5 C10 C9 177.8(2) . . . . ?
C6 C5 C10 C1 176.5(2) . . . . ?
C3 C5 C10 C1 -3.7(3) . . . . ?
C29 C27 C26 C24 1.9(3) . . . . ?
C28 C27 C26 C24 -177.6(2) . . . . ?
C23 C24 C26 C27 -2.6(3) . . . . ?
C25 C24 C26 C27 177.4(2) . . . . ?
C24 C23 C30 C29 1.4(3) . . . . ?
B1 C23 C30 C29 -178.1(2) . . . . ?
C24 C23 C30 C31 178.2(2) . . . . ?
B1 C23 C30 C31 -1.2(3) . . . . ?
C23 C30 C29 C27 -2.1(3) . . . . ?
C31 C30 C29 C27 -179.0(2) . . . . ?
C26 C27 C29 C30 0.5(3) . . . . ?
C28 C27 C29 C30 179.9(2) . . . . ?
C20 C21 C14 C15 2.1(3) . . . . ?
C22 C21 C14 C15 -177.9(2) . . . . ?
C20 C21 C14 B1 -179.6(2) . . . . ?
C22 C21 C14 B1 0.5(3) . . . . ?
C9 C10 C1 C2 177.5(2) . . . . ?
C5 C10 C1 C2 -1.0(3) . . . . ?
C9 C10 C1 B1 -3.8(3) . . . . ?
C5 C10 C1 B1 177.7(2) . . . . ?
C1 C10 C9 C8 -177.8(2) . . . . ?
C5 C10 C9 C8 0.7(4) . . . . ?
C14 C21 C20 C18 -1.2(3) . . . . ?
C22 C21 C20 C18 178.8(2) . . . . ?
C18 C17 C15 C14 -0.5(3) . . . . ?
C18 C17 C15 C16 -178.4(2) . . . . ?
C21 C14 C15 C17 -1.3(3) . . . . ?
B1 C14 C15 C17 -179.6(2) . . . . ?
C21 C14 C15 C16 176.5(2) . . . . ?
B1 C14 C15 C16 -1.8(3) . . . . ?
C6 C5 C3 C34 -175.3(2) . . . . ?
C10 C5 C3 C34 4.8(3) . . . . ?
C6 C5 C3 N00A 4.0(4) . . . . ?
C10 C5 C3 N00A -175.8(2) . . . . ?
C12 N00A C3 C34 113.5(3) . . . . ?
C11 N00A C3 C34 -4.2(3) . . . . ?
C13 N00A C3 C34 -122.1(2) . . . . ?
C12 N00A C3 C5 -65.8(3) . . . . ?
C11 N00A C3 C5 176.4(2) . . . . ?
C13 N00A C3 C5 58.5(3) . . . . ?
C5 C3 C34 C2 -1.3(4) . . . . ?
N00A C3 C34 C2 179.3(2) . . . . ?
C21 C20 C18 C17 -0.7(3) . . . . ?
C21 C20 C18 C19 179.8(2) . . . . ?
C15 C17 C18 C20 1.6(3) . . . . ?
C15 C17 C18 C19 -178.9(2) . . . . ?
C3 C5 C6 C7 -178.2(2) . . . . ?
C10 C5 C6 C7 1.6(4) . . . . ?
C10 C9 C8 C7 1.1(4) . . . . ?
C10 C1 C2 C34 4.8(4) . . . . ?
B1 C1 C2 C34 -174.0(2) . . . . ?
C3 C34 C2 C1 -3.8(4) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C9 C8 C7 C6 -1.6(4) . . . . ?
O3 S1 C32 F1 176.6(2) . . . . ?
O1 S1 C32 F1 56.8(2) . . . . ?
O2 S1 C32 F1 -63.7(2) . . . . ?
O3 S1 C32 F3 -63.1(3) . . . . ?
O1 S1 C32 F3 177.0(2) . . . . ?
O2 S1 C32 F3 56.6(3) . . . . ?
O3 S1 C32 F2 56.3(3) . . . . ?
O1 S1 C32 F2 -63.5(3) . . . . ?
O2 S1 C32 F2 176.0(2) . . . . ?
C15 C14 B1 C23 144.0(2) . . . . ?
C21 C14 B1 C23 -34.2(3) . . . . ?
C15 C14 B1 C1 -30.6(3) . . . . ?
C21 C14 B1 C1 151.1(2) . . . . ?
C24 C23 B1 C14 -64.0(3) . . . . ?
C30 C23 B1 C14 115.5(2) . . . . ?
C24 C23 B1 C1 111.3(2) . . . . ?
C30 C23 B1 C1 -69.3(3) . . . . ?
C2 C1 B1 C14 129.0(2) . . . . ?
C10 C1 B1 C14 -49.7(3) . . . . ?
C2 C1 B1 C23 -46.0(3) . . . . ?
C10 C1 B1 C23 135.3(2) . . . . ?

_refine_diff_density_max         1.200
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.100



