# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jsc20042
_database_code_depnum_ccdc_archive 'CCDC 2514222'
loop_
_audit_author_name
_audit_author_address
'Andreas Orthaber'
;Uppsala University
Sweden
;
_audit_update_record             
;
2025-12-08 deposited with the CCDC.	2026-02-24 downloaded from the CCDC.
;
_audit_creation_date             2025-11-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H20 B Cl N2 O2'
_chemical_formula_sum            'C23 H20 B Cl N2 O2'
_chemical_formula_weight         402.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H30 B Cl N2 O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.7343(5)
_cell_length_b                   9.8964(6)
_cell_length_c                   13.1346(10)
_cell_angle_alpha                111.079(7)
_cell_angle_beta                 94.791(6)
_cell_angle_gamma                102.413(5)
_cell_volume                     1018.35(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2485
_cell_measurement_temperature    150.05(10)
_cell_measurement_theta_max      71.4410
_cell_measurement_theta_min      4.8830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.830
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.79a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             420
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 5 -7 0.0283
4 -4 6 0.0768
0 -5 7 0.0705
4 3 -3 0.0688
-4 -3 3 0.0967
-1 -5 -2 0.0783
4 -3 -5 0.0549
0 5 2 0.0740
-4 2 5 0.0594
2 0 7 0.0633
1 2 -8 0.0420
-1 1 -8 0.0429
-4 4 -4 0.0187
0 6 -6 0.0355
5 -2 2 0.0684
1 -6 6 0.0697

_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.103
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9583 4.9680 -6.8657 0.9562 -0.2289 0.1827
3.5751 -3.9245 5.8892 -0.9563 0.2278 0.1831
-0.3275 -5.3350 6.8150 -0.7859 0.1895 -0.5886
4.3988 2.8865 -2.5936 0.0001 0.0096 1.0000
-4.4406 -2.8186 2.6640 0.0055 0.0063 -1.0000
-0.6801 -4.9139 -1.7443 -0.2645 -0.7555 -0.5994
3.6997 -2.9365 -4.7572 -0.3175 -0.8972 0.3070
-0.1701 4.8644 2.4896 0.2946 0.8394 0.4567
-4.0976 2.4275 4.8727 0.3028 0.8545 -0.4221
1.8302 -0.1606 7.0230 -0.5460 0.7909 0.2762
1.0009 1.9422 -8.4827 0.5285 -0.7690 0.3596
-1.0962 0.6790 -7.7443 0.5645 -0.8186 -0.1056
-4.2233 4.2668 -4.4812 0.9668 -0.0233 -0.2543
-0.1662 5.8744 -5.9154 0.8267 -0.0224 0.5622
5.3664 -1.7789 2.0306 -0.7251 0.0159 0.6885
0.5570 -5.8982 5.9568 -0.8649 0.0231 -0.5015

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6844
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.830
_diffrn_reflns_theta_min         3.664
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3385
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -21.00   1.00    1.00    --  -42.81 -57.00   0.00   92
  2  ω    -68.00  28.00   1.00    1.00    --  -42.81  57.00 150.00   96
  3  ω    -82.00 -56.00   1.00    1.00    --  -42.81 125.00-150.00   26
  4  ω    -30.00  64.00   1.00    1.00    --   42.81 -38.00-150.00   94
  5  ω    103.00 154.00   1.00    2.80    --  104.63  77.00 -90.00   51
  6  ω     33.00  99.00   1.00    2.80    --  104.63 -95.00 150.00   66
  7  ω     76.00 103.00   1.00    2.80    --  104.63 -95.00   0.00   27
  8  ω    111.00 164.00   1.00    2.80    --  104.63  77.00   0.00   53
  9  ω    110.00 137.00   1.00    2.80    --  104.63 -77.00-180.00   27
 10  ω     34.00 127.00   1.00    2.80    --  104.63 -45.00 -90.00   93
 11  ω    116.00 161.00   1.00    2.80    --  104.63  77.00  60.00   45
 12  ω     43.00 113.00   1.00    2.80    --  104.63-125.00 -60.00   70
 13  ω     31.00  57.00   1.00    2.80    --  104.63-125.00  30.00   26
 14  ω    105.00 130.00   1.00    2.80    --  104.63 -45.00 -30.00   25
 15  ω     67.00  92.00   1.00    2.80    --  104.63 -45.00 -30.00   25
 16  ω     24.00 104.00   1.00    2.80    --  104.63 -95.00  90.00   80
 17  ω     38.00  90.00   1.00    2.80    --  104.63 -77.00-180.00   52
 18  ω     66.00  97.00   1.00    2.80    --  104.63-125.00  30.00   31
 19  ω    116.00 150.00   1.00    2.80    --  104.63 -15.00  90.00   34
 20  ω     25.00  87.00   1.00    2.80    --  104.63 -15.00  90.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0869135000
_diffrn_orient_matrix_UB_12      0.0847324000
_diffrn_orient_matrix_UB_13      -0.0531632000
_diffrn_orient_matrix_UB_21      -0.0035026000
_diffrn_orient_matrix_UB_22      0.1130140000
_diffrn_orient_matrix_UB_23      0.1161134000
_diffrn_orient_matrix_UB_31      0.1615550000
_diffrn_orient_matrix_UB_32      0.0997887000
_diffrn_orient_matrix_UB_33      -0.0004860000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3066
_reflns_number_total             3885
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3885
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0809P)²+0.3969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1572
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20),
 C21(H21), C27(H27)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.11834(9) 1.44890(8) 1.38767(6) 0.0561(2) Uani 1 1 d . . . . .
O2 O 0.06444(18) 0.76794(17) 0.99752(13) 0.0350(4) Uani 1 1 d . . . . .
O3 O 0.3732(2) 0.5039(2) 0.79228(19) 0.0559(5) Uani 1 1 d . . . . .
H3 H 0.343963 0.582861 0.820340 0.084 Uiso 1 1 calc R U . . .
N4 N 0.3044(2) 0.8788(2) 0.98188(19) 0.0440(5) Uani 1 1 d . . . . .
N5 N 0.2614(2) 0.7287(2) 0.90749(19) 0.0424(5) Uani 1 1 d . . . . .
C6 C -0.1408(3) 0.4954(3) 0.8713(2) 0.0372(5) Uani 1 1 d . . . . .
H6 H -0.174596 0.578569 0.916800 0.045 Uiso 1 1 calc R U . . .
C7 C 0.1854(3) 0.8971(3) 1.0330(2) 0.0357(5) Uani 1 1 d . . . . .
C8 C 0.0199(2) 0.5134(3) 0.86113(18) 0.0328(5) Uani 1 1 d . . . . .
C9 C 0.1215(3) 0.6667(3) 0.91941(19) 0.0346(5) Uani 1 1 d . . . . .
C10 C 0.0747(3) 0.3907(3) 0.79633(19) 0.0343(5) Uani 1 1 d . . . . .
C11 C 0.1671(3) 1.0314(3) 1.11889(19) 0.0361(5) Uani 1 1 d . . . . .
C12 C 0.2943(3) 1.1614(3) 1.1607(2) 0.0400(5) Uani 1 1 d . . . . .
H12 H 0.390989 1.160929 1.132506 0.048 Uiso 1 1 calc R U . . .
C13 C 0.0270(3) 1.0329(3) 1.1618(2) 0.0399(5) Uani 1 1 d . . . . .
H13 H -0.059314 0.944960 1.133837 0.048 Uiso 1 1 calc R U . . .
C14 C 0.0118(3) 1.1608(3) 1.2445(2) 0.0428(6) Uani 1 1 d . . . . .
H14 H -0.084008 1.161177 1.273765 0.051 Uiso 1 1 calc R U . . .
C15 C -0.2513(3) 0.3574(3) 0.8157(2) 0.0403(5) Uani 1 1 d . . . . .
H15 H -0.360740 0.346826 0.821068 0.048 Uiso 1 1 calc R U . . .
C16 C 0.2890(3) 0.2262(3) 0.7242(2) 0.0375(5) Uani 1 1 d . . . . .
C17 C 0.3480(2) 0.1671(3) 0.79619(19) 0.0363(5) Uani 1 1 d . . . . .
C18 C -0.0411(3) 0.2528(3) 0.7443(2) 0.0375(5) Uani 1 1 d . . . . .
H18 H -0.008702 0.167148 0.701407 0.045 Uiso 1 1 calc R U . . .
C19 C 0.2794(3) 1.2896(3) 1.2425(2) 0.0427(6) Uani 1 1 d . . . . .
H19 H 0.365034 1.378110 1.270189 0.051 Uiso 1 1 calc R U . . .
C20 C -0.2008(3) 0.2362(3) 0.7529(2) 0.0408(5) Uani 1 1 d . . . . .
H20 H -0.275222 0.140948 0.715391 0.049 Uiso 1 1 calc R U . . .
C21 C 0.3848(3) 0.0296(3) 0.7552(2) 0.0410(5) Uani 1 1 d . . . . .
H21 H 0.426289 -0.008117 0.805566 0.049 Uiso 1 1 calc R U . . .
C22 C 0.1385(3) 1.2887(3) 1.2841(2) 0.0416(5) Uani 1 1 d . . . . .
C23 C 0.3740(3) 0.2527(3) 0.9203(2) 0.0447(6) Uani 1 1 d . . . . .
H23A H 0.461410 0.343918 0.941949 0.067 Uiso 1 1 calc R U . . .
H23B H 0.401112 0.189562 0.958070 0.067 Uiso 1 1 calc R U . . .
H23C H 0.276504 0.280229 0.941220 0.067 Uiso 1 1 calc R U . . .
C24 C 0.2667(3) 0.1428(3) 0.6091(2) 0.0469(6) Uani 1 1 d . . . . .
B25 B 0.2511(3) 0.3846(3) 0.7729(2) 0.0388(6) Uani 1 1 d . . . . .
C26 C 0.3618(3) -0.0539(3) 0.6414(2) 0.0478(6) Uani 1 1 d . . . . .
C27 C 0.3048(3) 0.0050(3) 0.5706(2) 0.0520(7) Uani 1 1 d . . . . .
H27 H 0.290978 -0.049730 0.492901 0.062 Uiso 1 1 calc R U . . .
C28 C 0.3998(4) -0.2041(4) 0.5976(3) 0.0712(10) Uani 1 1 d . . . . .
H28A H 0.511876 -0.191618 0.624907 0.107 Uiso 1 1 calc R U . . .
H28B H 0.380185 -0.244382 0.516348 0.107 Uiso 1 1 calc R U . . .
H28C H 0.331903 -0.273742 0.622943 0.107 Uiso 1 1 calc R U . . .
C29 C 0.2020(5) 0.2009(5) 0.5278(3) 0.0706(9) Uani 1 1 d . . . . .
H29A H 0.091382 0.202456 0.534190 0.106 Uiso 1 1 calc R U . . .
H29B H 0.206324 0.135152 0.452295 0.106 Uiso 1 1 calc R U . . .
H29C H 0.266343 0.302808 0.543963 0.106 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
Cl1 C22 1.733(3) . ?
O2 C7 1.369(3) . ?
O2 C9 1.366(3) . ?
O3 H3 0.8400 . ?
O3 B25 1.339(4) . ?
N4 N5 1.399(3) . ?
N4 C7 1.294(3) . ?
N5 C9 1.294(3) . ?
C6 H6 0.9500 . ?
C6 C8 1.400(3) . ?
C6 C15 1.389(3) . ?
C7 C11 1.452(3) . ?
C8 C9 1.465(3) . ?
C8 C10 1.416(3) . ?
C10 C18 1.404(3) . ?
C10 B25 1.606(3) . ?
C11 C12 1.402(3) . ?
C11 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C12 C19 1.376(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(4) . ?
C14 H14 0.9500 . ?
C14 C22 1.388(4) . ?
C15 H15 0.9500 . ?
C15 C20 1.375(4) . ?
C16 C17 1.396(4) . ?
C16 C24 1.409(3) . ?
C16 B25 1.585(4) . ?
C17 C21 1.392(3) . ?
C17 C23 1.513(3) . ?
C18 H18 0.9500 . ?
C18 C20 1.388(3) . ?
C19 H19 0.9500 . ?
C19 C22 1.388(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C26 1.395(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C27 1.398(4) . ?
C24 C29 1.507(4) . ?
C26 C27 1.375(4) . ?
C26 C28 1.510(4) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 O2 C7 103.30(17) . . ?
B25 O3 H3 109.5 . . ?
C7 N4 N5 105.80(19) . . ?
C9 N5 N4 107.7(2) . . ?
C8 C6 H6 119.6 . . ?
C15 C6 H6 119.6 . . ?
C15 C6 C8 120.8(2) . . ?
O2 C7 C11 118.95(19) . . ?
N4 C7 O2 112.2(2) . . ?
N4 C7 C11 128.9(2) . . ?
C6 C8 C9 115.0(2) . . ?
C6 C8 C10 120.9(2) . . ?
C10 C8 C9 124.05(19) . . ?
O2 C9 C8 118.47(19) . . ?
N5 C9 O2 111.0(2) . . ?
N5 C9 C8 130.5(2) . . ?
C8 C10 B25 129.7(2) . . ?
C18 C10 C8 115.95(19) . . ?
C18 C10 B25 114.4(2) . . ?
C12 C11 C7 119.3(2) . . ?
C13 C11 C7 121.3(2) . . ?
C13 C11 C12 119.4(2) . . ?
C11 C12 H12 119.9 . . ?
C19 C12 C11 120.1(2) . . ?
C19 C12 H12 119.9 . . ?
C11 C13 H13 119.6 . . ?
C14 C13 C11 120.8(2) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C22 119.0(2) . . ?
C22 C14 H14 120.5 . . ?
C6 C15 H15 120.3 . . ?
C20 C15 C6 119.3(2) . . ?
C20 C15 H15 120.3 . . ?
C17 C16 C24 118.4(2) . . ?
C17 C16 B25 119.7(2) . . ?
C24 C16 B25 121.9(2) . . ?
C16 C17 C23 120.3(2) . . ?
C21 C17 C16 120.7(2) . . ?
C21 C17 C23 119.0(2) . . ?
C10 C18 H18 118.6 . . ?
C20 C18 C10 122.9(2) . . ?
C20 C18 H18 118.6 . . ?
C12 C19 H19 120.2 . . ?
C12 C19 C22 119.5(2) . . ?
C22 C19 H19 120.2 . . ?
C15 C20 C18 120.0(2) . . ?
C15 C20 H20 120.0 . . ?
C18 C20 H20 120.0 . . ?
C17 C21 H21 119.5 . . ?
C17 C21 C26 121.1(2) . . ?
C26 C21 H21 119.5 . . ?
C14 C22 Cl1 118.8(2) . . ?
C14 C22 C19 121.2(2) . . ?
C19 C22 Cl1 120.1(2) . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C24 C29 120.6(3) . . ?
C27 C24 C16 119.5(3) . . ?
C27 C24 C29 119.9(3) . . ?
O3 B25 C10 125.4(2) . . ?
O3 B25 C16 115.7(2) . . ?
C16 B25 C10 118.9(2) . . ?
C21 C26 C28 120.8(3) . . ?
C27 C26 C21 118.2(2) . . ?
C27 C26 C28 121.0(3) . . ?
C24 C27 H27 118.9 . . ?
C26 C27 C24 122.1(2) . . ?
C26 C27 H27 118.9 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
O2 C7 C11 C12 175.9(2) . . . . ?
O2 C7 C11 C13 -3.0(3) . . . . ?
N4 N5 C9 O2 1.1(3) . . . . ?
N4 N5 C9 C8 178.6(2) . . . . ?
N4 C7 C11 C12 -4.0(4) . . . . ?
N4 C7 C11 C13 177.1(3) . . . . ?
N5 N4 C7 O2 0.0(3) . . . . ?
N5 N4 C7 C11 180.0(2) . . . . ?
C6 C8 C9 O2 15.3(3) . . . . ?
C6 C8 C9 N5 -162.1(3) . . . . ?
C6 C8 C10 C18 0.0(3) . . . . ?
C6 C8 C10 B25 -179.9(2) . . . . ?
C6 C15 C20 C18 -0.8(4) . . . . ?
C7 O2 C9 N5 -1.0(2) . . . . ?
C7 O2 C9 C8 -178.86(19) . . . . ?
C7 N4 N5 C9 -0.7(3) . . . . ?
C7 C11 C12 C19 -179.7(2) . . . . ?
C7 C11 C13 C14 179.1(2) . . . . ?
C8 C6 C15 C20 2.1(4) . . . . ?
C8 C10 C18 C20 1.3(3) . . . . ?
C8 C10 B25 O3 -15.3(4) . . . . ?
C8 C10 B25 C16 163.9(2) . . . . ?
C9 O2 C7 N4 0.6(3) . . . . ?
C9 O2 C7 C11 -179.4(2) . . . . ?
C9 C8 C10 C18 -178.4(2) . . . . ?
C9 C8 C10 B25 1.7(4) . . . . ?
C10 C8 C9 O2 -166.2(2) . . . . ?
C10 C8 C9 N5 16.4(4) . . . . ?
C10 C18 C20 C15 -0.9(4) . . . . ?
C11 C12 C19 C22 0.8(4) . . . . ?
C11 C13 C14 C22 0.3(4) . . . . ?
C12 C11 C13 C14 0.2(4) . . . . ?
C12 C19 C22 Cl1 179.63(19) . . . . ?
C12 C19 C22 C14 -0.3(4) . . . . ?
C13 C11 C12 C19 -0.8(4) . . . . ?
C13 C14 C22 Cl1 179.81(19) . . . . ?
C13 C14 C22 C19 -0.3(4) . . . . ?
C15 C6 C8 C9 176.8(2) . . . . ?
C15 C6 C8 C10 -1.7(4) . . . . ?
C16 C17 C21 C26 -0.9(3) . . . . ?
C16 C24 C27 C26 1.0(4) . . . . ?
C17 C16 C24 C27 -0.4(4) . . . . ?
C17 C16 C24 C29 179.5(3) . . . . ?
C17 C16 B25 O3 87.6(3) . . . . ?
C17 C16 B25 C10 -91.7(3) . . . . ?
C17 C21 C26 C27 1.4(4) . . . . ?
C17 C21 C26 C28 -179.1(3) . . . . ?
C18 C10 B25 O3 164.8(3) . . . . ?
C18 C10 B25 C16 -16.0(3) . . . . ?
C21 C26 C27 C24 -1.4(4) . . . . ?
C23 C17 C21 C26 179.6(2) . . . . ?
C24 C16 C17 C21 0.4(3) . . . . ?
C24 C16 C17 C23 179.9(2) . . . . ?
C24 C16 B25 O3 -91.6(3) . . . . ?
C24 C16 B25 C10 89.1(3) . . . . ?
B25 C10 C18 C20 -178.7(2) . . . . ?
B25 C16 C17 C21 -178.8(2) . . . . ?
B25 C16 C17 C23 0.7(3) . . . . ?
B25 C16 C24 C27 178.8(2) . . . . ?
B25 C16 C24 C29 -1.3(4) . . . . ?
C28 C26 C27 C24 179.1(3) . . . . ?
C29 C24 C27 C26 -179.0(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.213
_oxdiff_exptl_absorpt_empirical_full_min 0.759
####################################################################### 
# 
# 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_jsc20066
_database_code_depnum_ccdc_archive 'CCDC 2514224'
loop_
_audit_author_name
_audit_author_address
'Andreas Orthaber'
;Uppsala University
Sweden
;
_audit_update_record             
;
2025-12-08 deposited with the CCDC.	2026-02-24 downloaded from the CCDC.
;
_audit_creation_date             2025-11-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H35 B N2 O'
_chemical_formula_sum            'C38 H35 B N2 O'
_chemical_formula_weight         546.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H35 B N2 O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.5714(2)
_cell_length_b                   10.65747(17)
_cell_length_c                   21.9263(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.8563(17)
_cell_angle_gamma                90
_cell_volume                     3065.35(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5377
_cell_measurement_temperature    300(3)
_cell_measurement_theta_max      72.7580
_cell_measurement_theta_min      4.1600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1160
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 1 -6 0.0501
-9 0 7 0.0431
0 -7 -2 0.1563
-5 6 3 0.1093
4 6 -4 0.1322
-1 0 14 0.0280
-1 0 -13 0.0547
7 -1 5 0.0615
-2 -1 -12 0.0623
5 1 9 0.0499

_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.093
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8.5795 0.6064 -6.4312 0.1511 -0.1386 -0.9788
-8.5948 -0.2996 6.5155 -0.1192 0.1084 0.9869
0.2867 -6.8612 -1.8423 -0.7144 0.6770 -0.1767
-4.8033 5.7876 2.7166 0.6586 -0.3999 0.6375
3.6921 6.1470 -4.1153 0.8008 -0.4907 -0.3434
-1.0241 0.2146 14.0803 -0.5700 -0.7468 0.3426
-0.7947 -0.0420 -13.3697 0.6013 0.7865 -0.1408
7.2142 -0.6190 4.8040 -0.4514 -0.5862 -0.6728
-1.8799 -1.3810 -12.3760 0.4292 0.9025 -0.0355
5.2968 0.9444 8.6331 -0.3950 -0.8339 -0.3855

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25494
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.957
_diffrn_reflns_theta_min         4.172
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3385
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  29.00   1.00    4.88    --  -43.06  38.00 -30.00   97
  2  ω    -81.00 -11.00   1.00    4.88    --  -43.06 125.00 -30.00   70
  3  ω    -84.00 -58.00   1.00    4.88    --  -43.06 125.00-150.00   26
  4  ω     32.00  58.00   1.00    4.88    --   43.06  38.00 -60.00   26
  5  ω     43.00  70.00   1.00    4.88    --   43.06 -99.00 -90.00   27
  6  ω     92.00 117.00   1.00    4.88    --   43.06  38.00 -60.00   25
  7  ω     61.00 104.00   1.00   19.49    --  104.94 -95.00 150.00   43
  8  ω     47.00 126.00   1.00   19.49    --  104.94 -45.00  60.00   79
  9  ω     39.00 112.00   1.00   19.49    --  104.94-125.00 120.00   73
 10  ω     87.00 132.00   1.00   19.49    --  104.94  61.00 -30.00   45
 11  ω     93.00 156.00   1.00   19.49    --  104.94  45.00-150.00   63
 12  ω    110.00 169.00   1.00   19.49    --  104.94  77.00 150.00   59
 13  ω     28.00  86.00   1.00   19.49    --  104.94 -95.00-120.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0234534000
_diffrn_orient_matrix_UB_12      0.1149472000
_diffrn_orient_matrix_UB_13      -0.0439410000
_diffrn_orient_matrix_UB_21      -0.0516756000
_diffrn_orient_matrix_UB_22      -0.0859302000
_diffrn_orient_matrix_UB_23      -0.0554875000
_diffrn_orient_matrix_UB_31      -0.1028455000
_diffrn_orient_matrix_UB_32      0.0170076000
_diffrn_orient_matrix_UB_33      0.0165918000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5026
_reflns_number_total             5952
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.00163(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5952
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0741P)²+0.5135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1420
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C24(H24),
 C26(H26), C27(H27), C28(H28), C32(H32), C33(H33), C36(H36), C39(H39), C40(H40),
  C41(H41), C42(H42)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.40498(8) 0.39750(10) 0.17824(5) 0.0510(3) Uani 1 1 d . . . . .
N2 N 0.34552(9) 0.52771(11) 0.23647(6) 0.0490(3) Uani 1 1 d . . . . .
N3 N 0.40850(10) 0.59708(12) 0.20893(6) 0.0530(3) Uani 1 1 d . . . . .
C4 C 0.27518(11) 0.33014(14) 0.23778(7) 0.0479(3) Uani 1 1 d . . . . .
C5 C 0.22063(11) 0.40658(13) 0.27025(7) 0.0467(3) Uani 1 1 d . . . . .
C6 C 0.51183(11) 0.54248(15) 0.13577(7) 0.0502(3) Uani 1 1 d . . . . .
C7 C 0.21692(12) 0.77286(14) 0.21166(7) 0.0500(3) Uani 1 1 d . . . . .
C8 C 0.19405(12) 0.64602(15) 0.36609(7) 0.0518(3) Uani 1 1 d . . . . .
C9 C 0.09361(11) 0.61329(14) 0.16753(7) 0.0483(3) Uani 1 1 d . . . . .
C10 C 0.18123(11) 0.64890(13) 0.21492(6) 0.0453(3) Uani 1 1 d . . . . .
C11 C 0.27578(11) 0.60449(13) 0.34240(7) 0.0472(3) Uani 1 1 d . . . . .
C12 C 0.44279(11) 0.51737(14) 0.17494(7) 0.0498(3) Uani 1 1 d . . . . .
C13 C 0.64191(12) 0.60360(17) 0.05980(7) 0.0559(4) Uani 1 1 d . . . . .
C14 C 0.26329(13) 0.20133(15) 0.23130(8) 0.0577(4) Uani 1 1 d . . . . .
H14 H 0.299776 0.155003 0.208535 0.069 Uiso 1 1 calc R U . . .
C15 C 0.15716(12) 0.34366(15) 0.30081(8) 0.0536(4) Uani 1 1 d . . . . .
H15 H 0.122974 0.388415 0.325503 0.064 Uiso 1 1 calc R U . . .
C16 C 0.20900(13) 0.67307(17) 0.43020(8) 0.0597(4) Uani 1 1 d . . . . .
H16 H 0.153686 0.700194 0.444440 0.072 Uiso 1 1 calc R U . . .
C17 C 0.34354(11) 0.41254(13) 0.21690(7) 0.0467(3) Uani 1 1 d . . . . .
C18 C 0.16758(14) 0.85375(15) 0.16390(7) 0.0573(4) Uani 1 1 d . . . . .
H18 H 0.193117 0.934495 0.162934 0.069 Uiso 1 1 calc R U . . .
C19 C 0.04669(13) 0.69830(17) 0.12049(7) 0.0576(4) Uani 1 1 d . . . . .
H19 H -0.010637 0.672486 0.089814 0.069 Uiso 1 1 calc R U . . .
C20 C 0.37148(12) 0.59399(14) 0.38644(8) 0.0530(4) Uani 1 1 d . . . . .
C21 C 0.14455(13) 0.21545(16) 0.29476(9) 0.0607(4) Uani 1 1 d . . . . .
H21 H 0.100493 0.175653 0.314787 0.073 Uiso 1 1 calc R U . . .
C22 C 0.08201(14) 0.81882(17) 0.11776(7) 0.0607(4) Uani 1 1 d . . . . .
C23 C 0.70907(13) 0.63772(19) 0.01832(8) 0.0633(4) Uani 1 1 d . . . . .
C24 C 0.60622(13) 0.48176(17) 0.06205(8) 0.0606(4) Uani 1 1 d . . . . .
H24 H 0.626060 0.419762 0.037811 0.073 Uiso 1 1 calc R U . . .
C25 C 0.30223(14) 0.66118(17) 0.47302(8) 0.0622(4) Uani 1 1 d . . . . .
C26 C 0.19559(14) 0.14425(16) 0.25973(9) 0.0638(4) Uani 1 1 d . . . . .
H26 H 0.184189 0.058271 0.255428 0.077 Uiso 1 1 calc R U . . .
C27 C 0.54789(12) 0.66457(16) 0.13425(8) 0.0581(4) Uani 1 1 d . . . . .
H27 H 0.528645 0.726453 0.158798 0.070 Uiso 1 1 calc R U . . .
C28 C 0.54202(13) 0.45073(16) 0.09944(8) 0.0575(4) Uani 1 1 d . . . . .
H28 H 0.519104 0.368662 0.100273 0.069 Uiso 1 1 calc R U . . .
C29 C 0.30735(14) 0.82635(15) 0.25974(9) 0.0625(4) Uani 1 1 d . . . . .
H29A H 0.287393 0.848143 0.297348 0.094 Uiso 1 1 calc R U . . .
H29B H 0.331297 0.899963 0.242772 0.094 Uiso 1 1 calc R U . . .
H29C H 0.360852 0.764969 0.269686 0.094 Uiso 1 1 calc R U . . .
B30 B 0.24939(12) 0.55546(15) 0.26937(8) 0.0454(3) Uani 1 1 d . . . . .
C31 C 0.04209(13) 0.48723(16) 0.16551(8) 0.0591(4) Uani 1 1 d . . . . .
H31A H 0.089733 0.421943 0.163202 0.089 Uiso 1 1 calc R U . . .
H31B H -0.014932 0.483131 0.129087 0.089 Uiso 1 1 calc R U . . .
H31C H 0.018702 0.476467 0.202955 0.089 Uiso 1 1 calc R U . . .
C32 C 0.38256(13) 0.62274(17) 0.45011(8) 0.0616(4) Uani 1 1 d . . . . .
H32 H 0.446725 0.615555 0.477998 0.074 Uiso 1 1 calc R U . . .
C33 C 0.61149(13) 0.69423(17) 0.09687(8) 0.0610(4) Uani 1 1 d . . . . .
H33 H 0.634667 0.776232 0.096286 0.073 Uiso 1 1 calc R U . . .
C34 C 0.08658(12) 0.6643(2) 0.32528(8) 0.0658(5) Uani 1 1 d . . . . .
H34A H 0.084731 0.736171 0.298603 0.099 Uiso 1 1 calc R U . . .
H34B H 0.041014 0.677248 0.351728 0.099 Uiso 1 1 calc R U . . .
H34C H 0.065930 0.591145 0.299663 0.099 Uiso 1 1 calc R U . . .
C35 C 0.46669(13) 0.5535(2) 0.36785(9) 0.0714(5) Uani 1 1 d . . . . .
H35A H 0.456978 0.470692 0.350090 0.107 Uiso 1 1 calc R U . . .
H35B H 0.523478 0.553194 0.404473 0.107 Uiso 1 1 calc R U . . .
H35C H 0.479978 0.610963 0.337186 0.107 Uiso 1 1 calc R U . . .
C36 C 0.70978(17) 0.7586(2) -0.00502(11) 0.0834(6) Uani 1 1 d . . . . .
H36 H 0.668140 0.819377 0.005840 0.100 Uiso 1 1 calc R U . . .
C37 C 0.0299(2) 0.9089(2) 0.06638(10) 0.0906(7) Uani 1 1 d . . . . .
H37A H 0.052240 0.992930 0.078416 0.136 Uiso 1 1 calc R U . . .
H37B H -0.042590 0.903636 0.060290 0.136 Uiso 1 1 calc R U . . .
H37C H 0.046958 0.887531 0.027805 0.136 Uiso 1 1 calc R U . . .
C38 C 0.31471(18) 0.6902(3) 0.54232(9) 0.0875(6) Uani 1 1 d . . . . .
H38A H 0.255794 0.734749 0.547338 0.131 Uiso 1 1 calc R U . . .
H38B H 0.374341 0.741063 0.557640 0.131 Uiso 1 1 calc R U . . .
H38C H 0.321906 0.613321 0.565830 0.131 Uiso 1 1 calc R U . . .
C39 C 0.7712(2) 0.7903(3) -0.04407(13) 0.0975(7) Uani 1 1 d . . . . .
H39 H 0.770447 0.871991 -0.059150 0.117 Uiso 1 1 calc R U . . .
C40 C 0.77278(16) 0.5502(2) 0.00147(11) 0.0811(6) Uani 1 1 d . . . . .
H40 H 0.774711 0.468554 0.016760 0.097 Uiso 1 1 calc R U . . .
C41 C 0.8324(2) 0.7033(3) -0.06055(12) 0.0969(8) Uani 1 1 d . . . . .
H41 H 0.873377 0.724888 -0.087028 0.116 Uiso 1 1 calc R U . . .
C42 C 0.8337(2) 0.5831(3) -0.03800(13) 0.0989(8) Uani 1 1 d . . . . .
H42 H 0.875721 0.523321 -0.049253 0.119 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
O1 C12 1.3855(18) . ?
O1 C17 1.3424(17) . ?
N2 N3 1.3808(18) . ?
N2 C17 1.2982(19) . ?
N2 B30 1.6711(19) . ?
N3 C12 1.293(2) . ?
C4 C5 1.410(2) . ?
C4 C14 1.385(2) . ?
C4 C17 1.435(2) . ?
C5 C15 1.392(2) . ?
C5 B30 1.635(2) . ?
C6 C12 1.449(2) . ?
C6 C27 1.394(2) . ?
C6 C28 1.388(2) . ?
C7 C10 1.415(2) . ?
C7 C18 1.389(2) . ?
C7 C29 1.510(2) . ?
C8 C11 1.411(2) . ?
C8 C16 1.398(2) . ?
C8 C34 1.515(2) . ?
C9 C10 1.416(2) . ?
C9 C19 1.398(2) . ?
C9 C31 1.510(2) . ?
C10 B30 1.645(2) . ?
C11 C20 1.410(2) . ?
C11 B30 1.634(2) . ?
C13 C23 1.488(2) . ?
C13 C24 1.391(2) . ?
C13 C33 1.392(2) . ?
C14 H14 0.9300 . ?
C14 C26 1.377(2) . ?
C15 H15 0.9300 . ?
C15 C21 1.379(2) . ?
C16 H16 0.9300 . ?
C16 C25 1.375(2) . ?
C18 H18 0.9300 . ?
C18 C22 1.381(2) . ?
C19 H19 0.9300 . ?
C19 C22 1.378(3) . ?
C20 C32 1.399(2) . ?
C20 C35 1.514(2) . ?
C21 H21 0.9300 . ?
C21 C26 1.385(3) . ?
C22 C37 1.511(2) . ?
C23 C36 1.387(3) . ?
C23 C40 1.385(3) . ?
C24 H24 0.9300 . ?
C24 C28 1.381(2) . ?
C25 C32 1.375(3) . ?
C25 C38 1.517(2) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C33 1.371(2) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C39 1.381(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39 0.9300 . ?
C39 C41 1.355(4) . ?
C40 H40 0.9300 . ?
C40 C42 1.387(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.371(4) . ?
C42 H42 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
C17 O1 C12 102.78(11) . . ?
N3 N2 B30 137.17(12) . . ?
C17 N2 N3 108.93(12) . . ?
C17 N2 B30 110.96(12) . . ?
C12 N3 N2 104.77(12) . . ?
C5 C4 C17 105.88(13) . . ?
C14 C4 C5 124.18(14) . . ?
C14 C4 C17 129.90(14) . . ?
C4 C5 B30 113.38(12) . . ?
C15 C5 C4 115.76(14) . . ?
C15 C5 B30 130.72(13) . . ?
C27 C6 C12 118.10(14) . . ?
C28 C6 C12 122.76(15) . . ?
C28 C6 C27 119.14(14) . . ?
C10 C7 C29 123.02(13) . . ?
C18 C7 C10 120.82(15) . . ?
C18 C7 C29 116.15(14) . . ?
C11 C8 C34 123.46(13) . . ?
C16 C8 C11 120.64(14) . . ?
C16 C8 C34 115.90(14) . . ?
C10 C9 C31 123.75(13) . . ?
C19 C9 C10 120.39(15) . . ?
C19 C9 C31 115.79(14) . . ?
C7 C10 C9 116.57(13) . . ?
C7 C10 B30 117.75(13) . . ?
C9 C10 B30 125.49(13) . . ?
C8 C11 B30 117.73(12) . . ?
C20 C11 C8 116.47(14) . . ?
C20 C11 B30 125.28(13) . . ?
O1 C12 C6 120.37(13) . . ?
N3 C12 O1 112.52(13) . . ?
N3 C12 C6 127.11(14) . . ?
C24 C13 C23 121.53(16) . . ?
C24 C13 C33 117.97(15) . . ?
C33 C13 C23 120.49(16) . . ?
C4 C14 H14 121.1 . . ?
C26 C14 C4 117.71(15) . . ?
C26 C14 H14 121.1 . . ?
C5 C15 H15 119.7 . . ?
C21 C15 C5 120.53(15) . . ?
C21 C15 H15 119.7 . . ?
C8 C16 H16 118.7 . . ?
C25 C16 C8 122.60(16) . . ?
C25 C16 H16 118.7 . . ?
O1 C17 C4 133.27(13) . . ?
N2 C17 O1 110.97(13) . . ?
N2 C17 C4 115.69(13) . . ?
C7 C18 H18 118.8 . . ?
C22 C18 C7 122.50(15) . . ?
C22 C18 H18 118.8 . . ?
C9 C19 H19 118.7 . . ?
C22 C19 C9 122.59(15) . . ?
C22 C19 H19 118.7 . . ?
C11 C20 C35 122.55(15) . . ?
C32 C20 C11 120.69(15) . . ?
C32 C20 C35 116.76(15) . . ?
C15 C21 H21 119.0 . . ?
C15 C21 C26 121.92(16) . . ?
C26 C21 H21 119.0 . . ?
C18 C22 C37 121.30(17) . . ?
C19 C22 C18 117.14(15) . . ?
C19 C22 C37 121.56(18) . . ?
C36 C23 C13 121.04(17) . . ?
C40 C23 C13 121.36(18) . . ?
C40 C23 C36 117.61(18) . . ?
C13 C24 H24 119.2 . . ?
C28 C24 C13 121.53(16) . . ?
C28 C24 H24 119.2 . . ?
C16 C25 C32 117.08(15) . . ?
C16 C25 C38 120.81(17) . . ?
C32 C25 C38 122.11(17) . . ?
C14 C26 C21 119.70(15) . . ?
C14 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C6 C27 H27 119.7 . . ?
C33 C27 C6 120.56(16) . . ?
C33 C27 H27 119.7 . . ?
C6 C28 H28 120.1 . . ?
C24 C28 C6 119.75(16) . . ?
C24 C28 H28 120.1 . . ?
C7 C29 H29A 109.5 . . ?
C7 C29 H29B 109.5 . . ?
C7 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C5 B30 N2 92.78(10) . . ?
C5 B30 C10 120.29(12) . . ?
C10 B30 N2 98.61(11) . . ?
C11 B30 N2 118.71(12) . . ?
C11 B30 C5 106.96(12) . . ?
C11 B30 C10 117.30(11) . . ?
C9 C31 H31A 109.5 . . ?
C9 C31 H31B 109.5 . . ?
C9 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C20 C32 H32 118.7 . . ?
C25 C32 C20 122.51(15) . . ?
C25 C32 H32 118.7 . . ?
C13 C33 H33 119.5 . . ?
C27 C33 C13 121.05(16) . . ?
C27 C33 H33 119.5 . . ?
C8 C34 H34A 109.5 . . ?
C8 C34 H34B 109.5 . . ?
C8 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C20 C35 H35A 109.5 . . ?
C20 C35 H35B 109.5 . . ?
C20 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C23 C36 H36 119.4 . . ?
C39 C36 C23 121.3(2) . . ?
C39 C36 H36 119.4 . . ?
C22 C37 H37A 109.5 . . ?
C22 C37 H37B 109.5 . . ?
C22 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C25 C38 H38A 109.5 . . ?
C25 C38 H38B 109.5 . . ?
C25 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39 119.8 . . ?
C41 C39 C36 120.4(3) . . ?
C41 C39 H39 119.8 . . ?
C23 C40 H40 119.7 . . ?
C23 C40 C42 120.6(2) . . ?
C42 C40 H40 119.7 . . ?
C39 C41 H41 120.2 . . ?
C39 C41 C42 119.7(2) . . ?
C42 C41 H41 120.2 . . ?
C40 C42 H42 119.8 . . ?
C41 C42 C40 120.5(2) . . ?
C41 C42 H42 119.8 . . ?

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
N2 N3 C12 O1 0.35(17) . . . . ?
N2 N3 C12 C6 179.51(14) . . . . ?
N3 N2 C17 O1 1.86(17) . . . . ?
N3 N2 C17 C4 -175.59(12) . . . . ?
N3 N2 B30 C5 168.56(16) . . . . ?
N3 N2 B30 C10 47.4(2) . . . . ?
N3 N2 B30 C11 -80.4(2) . . . . ?
C4 C5 C15 C21 -4.6(2) . . . . ?
C4 C5 B30 N2 -7.78(14) . . . . ?
C4 C5 B30 C10 93.87(15) . . . . ?
C4 C5 B30 C11 -128.95(13) . . . . ?
C4 C14 C26 C21 -1.8(3) . . . . ?
C5 C4 C14 C26 -1.6(3) . . . . ?
C5 C4 C17 O1 -171.00(15) . . . . ?
C5 C4 C17 N2 5.73(18) . . . . ?
C5 C15 C21 C26 1.5(3) . . . . ?
C6 C27 C33 C13 -0.2(3) . . . . ?
C7 C10 B30 N2 -73.98(14) . . . . ?
C7 C10 B30 C5 -172.33(12) . . . . ?
C7 C10 B30 C11 54.69(18) . . . . ?
C7 C18 C22 C19 -0.3(3) . . . . ?
C7 C18 C22 C37 179.96(18) . . . . ?
C8 C11 C20 C32 0.6(2) . . . . ?
C8 C11 C20 C35 -178.59(16) . . . . ?
C8 C11 B30 N2 170.28(13) . . . . ?
C8 C11 B30 C5 -86.73(15) . . . . ?
C8 C11 B30 C10 51.93(19) . . . . ?
C8 C16 C25 C32 1.0(3) . . . . ?
C8 C16 C25 C38 -179.33(19) . . . . ?
C9 C10 B30 N2 100.78(15) . . . . ?
C9 C10 B30 C5 2.4(2) . . . . ?
C9 C10 B30 C11 -130.55(14) . . . . ?
C9 C19 C22 C18 0.3(3) . . . . ?
C9 C19 C22 C37 179.99(18) . . . . ?
C10 C7 C18 C22 0.3(2) . . . . ?
C10 C9 C19 C22 -0.2(2) . . . . ?
C11 C8 C16 C25 0.1(3) . . . . ?
C11 C20 C32 C25 0.5(3) . . . . ?
C12 O1 C17 N2 -1.56(15) . . . . ?
C12 O1 C17 C4 175.29(16) . . . . ?
C12 C6 C27 C33 -178.48(15) . . . . ?
C12 C6 C28 C24 178.53(15) . . . . ?
C13 C23 C36 C39 -179.3(2) . . . . ?
C13 C23 C40 C42 179.0(2) . . . . ?
C13 C24 C28 C6 0.1(3) . . . . ?
C14 C4 C5 C15 4.8(2) . . . . ?
C14 C4 C5 B30 -179.20(15) . . . . ?
C14 C4 C17 O1 11.2(3) . . . . ?
C14 C4 C17 N2 -172.11(16) . . . . ?
C15 C5 B30 N2 167.49(15) . . . . ?
C15 C5 B30 C10 -90.86(19) . . . . ?
C15 C5 B30 C11 46.3(2) . . . . ?
C15 C21 C26 C14 1.9(3) . . . . ?
C16 C8 C11 C20 -0.8(2) . . . . ?
C16 C8 C11 B30 171.33(14) . . . . ?
C16 C25 C32 C20 -1.3(3) . . . . ?
C17 O1 C12 N3 0.70(16) . . . . ?
C17 O1 C12 C6 -178.52(13) . . . . ?
C17 N2 N3 C12 -1.33(16) . . . . ?
C17 N2 B30 C5 11.00(14) . . . . ?
C17 N2 B30 C10 -110.20(13) . . . . ?
C17 N2 B30 C11 122.08(14) . . . . ?
C17 C4 C5 C15 -173.22(13) . . . . ?
C17 C4 C5 B30 2.80(16) . . . . ?
C17 C4 C14 C26 175.87(16) . . . . ?
C18 C7 C10 C9 -0.2(2) . . . . ?
C18 C7 C10 B30 175.01(13) . . . . ?
C19 C9 C10 C7 0.2(2) . . . . ?
C19 C9 C10 B30 -174.64(13) . . . . ?
C20 C11 B30 N2 -18.3(2) . . . . ?
C20 C11 B30 C5 84.65(17) . . . . ?
C20 C11 B30 C10 -136.68(15) . . . . ?
C23 C13 C24 C28 -178.49(16) . . . . ?
C23 C13 C33 C27 178.59(16) . . . . ?
C23 C36 C39 C41 0.0(4) . . . . ?
C23 C40 C42 C41 0.5(4) . . . . ?
C24 C13 C23 C36 152.1(2) . . . . ?
C24 C13 C23 C40 -27.7(3) . . . . ?
C24 C13 C33 C27 -0.3(3) . . . . ?
C27 C6 C12 O1 -179.82(14) . . . . ?
C27 C6 C12 N3 1.1(2) . . . . ?
C27 C6 C28 C24 -0.6(2) . . . . ?
C28 C6 C12 O1 1.0(2) . . . . ?
C28 C6 C12 N3 -178.07(16) . . . . ?
C28 C6 C27 C33 0.7(2) . . . . ?
C29 C7 C10 C9 178.05(14) . . . . ?
C29 C7 C10 B30 -6.7(2) . . . . ?
C29 C7 C18 C22 -178.06(16) . . . . ?
B30 N2 N3 C12 -159.19(15) . . . . ?
B30 N2 C17 O1 165.93(11) . . . . ?
B30 N2 C17 C4 -11.52(18) . . . . ?
B30 C5 C15 C21 -179.77(16) . . . . ?
B30 C11 C20 C32 -170.92(15) . . . . ?
B30 C11 C20 C35 9.9(2) . . . . ?
C31 C9 C10 C7 -176.87(13) . . . . ?
C31 C9 C10 B30 8.3(2) . . . . ?
C31 C9 C19 C22 177.05(15) . . . . ?
C33 C13 C23 C36 -26.7(3) . . . . ?
C33 C13 C23 C40 153.48(19) . . . . ?
C33 C13 C24 C28 0.4(3) . . . . ?
C34 C8 C11 C20 179.12(16) . . . . ?
C34 C8 C11 B30 -8.7(2) . . . . ?
C34 C8 C16 C25 -179.89(17) . . . . ?
C35 C20 C32 C25 179.69(17) . . . . ?
C36 C23 C40 C42 -0.8(3) . . . . ?
C36 C39 C41 C42 -0.3(4) . . . . ?
C38 C25 C32 C20 179.06(19) . . . . ?
C39 C41 C42 C40 0.0(4) . . . . ?
C40 C23 C36 C39 0.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.152
_oxdiff_exptl_absorpt_empirical_full_min 0.565
####################################################################### 
# 
# 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_jsc20047
_database_code_depnum_ccdc_archive 'CCDC 2514223'
loop_
_audit_author_name
_audit_author_address
'Andreas Orthaber'
;Uppsala University
Sweden
;
_audit_update_record             
;
2025-12-08 deposited with the CCDC.	2026-02-24 downloaded from the CCDC.
;
_audit_creation_date             2025-11-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H30 B Cl N2 O'
_chemical_formula_sum            'C32 H30 B Cl N2 O'
_chemical_formula_weight         504.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H30 B Cl N2 O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.9216(5)
_cell_length_b                   11.0600(6)
_cell_length_c                   13.9944(5)
_cell_angle_alpha                102.348(4)
_cell_angle_beta                 104.003(4)
_cell_angle_gamma                110.321(5)
_cell_volume                     1320.27(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3874
_cell_measurement_temperature    150.00(14)
_cell_measurement_theta_max      71.6860
_cell_measurement_theta_min      4.5160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.489
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.79a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             532
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 6 0 0.0970
6 -5 0 0.0773
1 0 -9 0.1130
0 -1 9 0.0993
-2 -5 -1 0.0576
1 -4 -5 0.0709
-5 -3 5 0.0895
-6 4 5 0.0763
-3 2 -7 0.1181
3 -2 -8 0.0985
-3 6 3 0.0564
0 5 -8 0.1197
1 -7 3 0.0839
2 5 0 0.0643
4 3 -6 0.0873

_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.129
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.5800 5.5083 0.0992 -0.2430 0.8221 -0.5149
5.5976 -5.4941 -0.3353 0.2389 -0.8086 0.5377
0.8209 0.3645 -8.7897 -0.1454 0.4794 0.8655
-0.0295 -1.1367 8.7084 0.1785 -0.5914 -0.7864
-2.1317 -4.6440 -0.9266 0.8653 0.3585 0.3503
0.9700 -4.2800 -5.3253 0.5062 0.2076 0.8370
-4.6764 -2.7271 4.6736 0.8481 0.3539 -0.3944
-5.5377 3.7609 4.9488 0.0092 0.4808 -0.8768
-2.7699 1.6455 -6.7854 0.0233 0.8694 0.4936
3.2709 -2.3431 -7.7043 0.0042 0.0407 0.9992
-3.4979 5.9596 3.2748 -0.5036 0.3048 -0.8084
0.3368 5.1656 -7.5084 -0.7793 0.4777 0.4056
0.7625 -6.9778 2.8258 0.9231 -0.3249 0.2059
1.8518 5.1190 0.2588 -0.9069 -0.2709 -0.3228
4.4210 2.8504 -5.6618 -0.8425 -0.2491 0.4777

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18552
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.821
_diffrn_reflns_theta_min         3.445
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3385
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  30.00   1.00    1.00    --  -42.81  38.00 -90.00   97
  2  ω    -62.00  22.00   1.00    1.00    --  -42.81  77.00   0.00   84
  3  ω   -116.00 -19.00   1.00    1.00    --  -42.81 -38.00  90.00   97
  4  ω     60.00  99.00   1.00    1.00    --   42.81-125.00  60.00   39
  5  ω     78.00 105.00   1.00    1.25    --  104.63 -95.00 -90.00   27
  6  ω     32.00 107.00   1.00    1.25    --  104.63 -45.00-120.00   75
  7  ω     22.00  95.00   1.00    1.25    --  104.63 -95.00-120.00   73
  8  ω     30.00  71.00   1.00    1.25    --  104.63 -95.00 150.00   41
  9  ω     78.00 106.00   1.00    1.25    --  104.63 -95.00  60.00   28
 10  ω     75.00 106.00   1.00    1.25    --  104.63 -95.00 150.00   31
 11  ω     91.00 170.00   1.00    1.25    --  104.63  30.00-150.00   79
 12  ω     31.00 112.00   1.00    1.25    --  104.63-125.00  60.00   81
 13  ω     34.00  73.00   1.00    1.25    --  104.63 -61.00  60.00   39
 14  ω    130.00 163.00   1.00    1.25    --  104.63  77.00  30.00   33
 15  ω     24.00  74.00   1.00    1.25    --  104.63 -95.00  60.00   50
 16  ω    146.00 174.00   1.00    1.25    --  104.63  15.00 150.00   28
 17  ω    106.00 152.00   1.00    1.25    --  104.63  77.00 -60.00   46
 18  ω    112.00 172.00   1.00    1.25    --  104.63 125.00 -60.00   60
 19  ω     53.00 129.00   1.00    1.25    --  104.63  15.00 150.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0968132000
_diffrn_orient_matrix_UB_12      -0.1422144000
_diffrn_orient_matrix_UB_13      0.0016046000
_diffrn_orient_matrix_UB_21      -0.1454469000
_diffrn_orient_matrix_UB_22      0.0031353000
_diffrn_orient_matrix_UB_23      -0.0679905000
_diffrn_orient_matrix_UB_31      0.0244620000
_diffrn_orient_matrix_UB_32      -0.0669068000
_diffrn_orient_matrix_UB_33      -0.0989554000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4463
_reflns_number_total             5076
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5076
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0620P)²+0.6692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1250
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C14(H14), C15(H15), C16(H16), C21(H21), C25(H25), C26(H26),
 C28(H28), C29(H29), C30(H30), C32(H32)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 1.32532(5) 1.02048(5) 0.52291(4) 0.04345(15) Uani 1 1 d . . . . .
O2 O 0.59592(13) 0.67683(12) 0.18967(9) 0.0279(3) Uani 1 1 d . . . . .
N3 N 0.57303(16) 0.57403(14) 0.30975(10) 0.0261(3) Uani 1 1 d . . . . .
N4 N 0.43544(15) 0.51942(14) 0.22784(10) 0.0254(3) Uani 1 1 d . . . . .
C5 C 0.21087(19) 0.41285(17) 0.07431(13) 0.0268(3) Uani 1 1 d . . . . .
C6 C 0.34127(19) 0.17994(17) 0.09769(13) 0.0276(4) Uani 1 1 d . . . . .
C7 C 0.0160(2) 0.26453(18) 0.21416(14) 0.0303(4) Uani 1 1 d . . . . .
C8 C 0.0376(2) 0.4960(2) 0.35222(14) 0.0332(4) Uani 1 1 d . . . . .
H8 H 0.046687 0.575945 0.400180 0.040 Uiso 1 1 calc R U . . .
C9 C 0.14833(19) 0.38700(17) 0.24220(13) 0.0262(3) Uani 1 1 d . . . . .
C10 C 0.3812(2) 0.07157(18) 0.10312(14) 0.0326(4) Uani 1 1 d . . . . .
H10 H 0.388533 0.019065 0.042875 0.039 Uiso 1 1 calc R U . . .
C11 C 0.45273(19) 0.57955(17) 0.15861(13) 0.0255(3) Uani 1 1 d . . . . .
C12 C 0.15521(19) 0.50407(18) 0.31214(13) 0.0287(4) Uani 1 1 d . . . . .
C13 C 0.66530(19) 0.66755(17) 0.28508(12) 0.0257(3) Uani 1 1 d . . . . .
C14 C 1.0704(2) 0.9177(2) 0.35291(15) 0.0359(4) Uani 1 1 d . . . . .
H14 H 1.133062 0.970885 0.322143 0.043 Uiso 1 1 calc R U . . .
C15 C 0.0688(2) 0.35038(19) -0.00597(14) 0.0318(4) Uani 1 1 d . . . . .
H15 H -0.011855 0.275620 -0.002538 0.038 Uiso 1 1 calc R U . . .
C16 C 0.2978(2) 0.5760(2) -0.01871(14) 0.0343(4) Uani 1 1 d . . . . .
H16 H 0.375831 0.653509 -0.021329 0.041 Uiso 1 1 calc R U . . .
C17 C 0.32743(18) 0.25983(17) 0.18504(13) 0.0254(3) Uani 1 1 d . . . . .
C18 C 0.3211(2) 0.52757(18) 0.06536(13) 0.0281(4) Uani 1 1 d . . . . .
C19 C 0.3104(2) 0.20244(19) -0.00673(13) 0.0332(4) Uani 1 1 d . . . . .
H19A H 0.343782 0.147309 -0.052059 0.050 Uiso 1 1 calc R U . . .
H19B H 0.366920 0.299148 0.003127 0.050 Uiso 1 1 calc R U . . .
H19C H 0.200472 0.175456 -0.038984 0.050 Uiso 1 1 calc R U . . .
C20 C 0.36585(19) 0.22987(18) 0.27866(13) 0.0278(4) Uani 1 1 d . . . . .
C21 C 0.0442(2) 0.3963(2) -0.09067(14) 0.0365(4) Uani 1 1 d . . . . .
H21 H -0.052671 0.350575 -0.145101 0.044 Uiso 1 1 calc R U . . .
C22 C 0.82571(19) 0.75754(17) 0.34271(13) 0.0269(3) Uani 1 1 d . . . . .
C23 C -0.0920(2) 0.3755(2) 0.32468(14) 0.0341(4) Uani 1 1 d . . . . .
C24 C 0.4106(2) 0.03834(19) 0.19373(15) 0.0347(4) Uani 1 1 d . . . . .
C25 C 0.1572(2) 0.5072(2) -0.09795(14) 0.0375(4) Uani 1 1 d . . . . .
H25 H 0.137968 0.535659 -0.157290 0.045 Uiso 1 1 calc R U . . .
C26 C 0.4032(2) 0.11951(19) 0.28048(14) 0.0316(4) Uani 1 1 d . . . . .
H26 H 0.424374 0.099551 0.343742 0.038 Uiso 1 1 calc R U . . .
C27 C 1.1316(2) 0.92010(18) 0.45375(14) 0.0316(4) Uani 1 1 d . . . . .
C28 C 0.8898(2) 0.76216(19) 0.44479(13) 0.0304(4) Uani 1 1 d . . . . .
H28 H 0.827756 0.708932 0.475887 0.037 Uiso 1 1 calc R U . . .
C29 C 1.0428(2) 0.84371(19) 0.50050(14) 0.0323(4) Uani 1 1 d . . . . .
H29 H 1.086676 0.847426 0.569989 0.039 Uiso 1 1 calc R U . . .
C30 C -0.1000(2) 0.2613(2) 0.25499(15) 0.0342(4) Uani 1 1 d . . . . .
H30 H -0.187727 0.177515 0.234191 0.041 Uiso 1 1 calc R U . . .
C31 C 0.3700(2) 0.3135(2) 0.38114(14) 0.0361(4) Uani 1 1 d . . . . .
H31A H 0.424961 0.410784 0.391991 0.054 Uiso 1 1 calc R U . . .
H31B H 0.422706 0.289944 0.438211 0.054 Uiso 1 1 calc R U . . .
H31C H 0.265175 0.293946 0.379573 0.054 Uiso 1 1 calc R U . . .
C32 C 0.9167(2) 0.8366(2) 0.29777(14) 0.0341(4) Uani 1 1 d . . . . .
H32 H 0.872936 0.834767 0.228844 0.041 Uiso 1 1 calc R U . . .
C33 C -0.0094(2) 0.13021(19) 0.14037(16) 0.0385(4) Uani 1 1 d . . . . .
H33A H 0.038222 0.147632 0.088062 0.058 Uiso 1 1 calc R U . . .
H33B H -0.119508 0.073510 0.105551 0.058 Uiso 1 1 calc R U . . .
H33C H 0.036788 0.082606 0.179770 0.058 Uiso 1 1 calc R U . . .
C34 C -0.2211(2) 0.3707(3) 0.36475(18) 0.0460(5) Uani 1 1 d . . . . .
H34A H -0.186107 0.453758 0.423688 0.069 Uiso 1 1 calc R U . . .
H34B H -0.253551 0.290787 0.387583 0.069 Uiso 1 1 calc R U . . .
H34C H -0.307492 0.364498 0.309033 0.069 Uiso 1 1 calc R U . . .
B35 B 0.2720(2) 0.38354(19) 0.18385(14) 0.0257(4) Uani 1 1 d . . . . .
C36 C 0.2875(2) 0.64298(19) 0.34783(16) 0.0375(4) Uani 1 1 d . . . . .
H36A H 0.267167 0.709904 0.393452 0.056 Uiso 1 1 calc R U . . .
H36B H 0.299371 0.670085 0.287043 0.056 Uiso 1 1 calc R U . . .
H36C H 0.381794 0.638970 0.386138 0.056 Uiso 1 1 calc R U . . .
C37 C 0.4503(3) -0.0811(2) 0.19692(18) 0.0511(6) Uani 1 1 d . . . . .
H37A H 0.395816 -0.153170 0.128902 0.077 Uiso 1 1 calc R U . . .
H37B H 0.419914 -0.116455 0.250572 0.077 Uiso 1 1 calc R U . . .
H37C H 0.560925 -0.051311 0.213344 0.077 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
Cl1 C27 1.7384(18) . ?
O2 C11 1.343(2) . ?
O2 C13 1.3892(19) . ?
N3 N4 1.3842(19) . ?
N3 C13 1.294(2) . ?
N4 C11 1.299(2) . ?
N4 B35 1.642(2) . ?
C5 C15 1.397(2) . ?
C5 C18 1.411(2) . ?
C5 B35 1.650(2) . ?
C6 C10 1.398(2) . ?
C6 C17 1.413(2) . ?
C6 C19 1.511(2) . ?
C7 C9 1.415(2) . ?
C7 C30 1.396(3) . ?
C7 C33 1.515(3) . ?
C8 H8 0.9500 . ?
C8 C12 1.396(3) . ?
C8 C23 1.389(3) . ?
C9 C12 1.415(2) . ?
C9 B35 1.636(2) . ?
C10 H10 0.9500 . ?
C10 C24 1.387(3) . ?
C11 C18 1.439(2) . ?
C12 C36 1.512(3) . ?
C13 C22 1.452(2) . ?
C14 H14 0.9500 . ?
C14 C27 1.385(3) . ?
C14 C32 1.382(3) . ?
C15 H15 0.9500 . ?
C15 C21 1.388(3) . ?
C16 H16 0.9500 . ?
C16 C18 1.396(2) . ?
C16 C25 1.381(3) . ?
C17 C20 1.415(2) . ?
C17 B35 1.644(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C26 1.397(2) . ?
C20 C31 1.514(2) . ?
C21 H21 0.9500 . ?
C21 C25 1.388(3) . ?
C22 C28 1.398(2) . ?
C22 C32 1.391(3) . ?
C23 C30 1.386(3) . ?
C23 C34 1.507(3) . ?
C24 C26 1.381(3) . ?
C24 C37 1.511(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C29 1.384(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 O2 C13 102.76(12) . . ?
C13 N3 N4 104.46(13) . . ?
N3 N4 B35 137.42(13) . . ?
C11 N4 N3 109.21(14) . . ?
C11 N4 B35 111.90(13) . . ?
C15 C5 C18 115.64(16) . . ?
C15 C5 B35 131.58(16) . . ?
C18 C5 B35 112.63(14) . . ?
C10 C6 C17 120.92(16) . . ?
C10 C6 C19 115.98(15) . . ?
C17 C6 C19 123.07(15) . . ?
C9 C7 C33 123.27(16) . . ?
C30 C7 C9 120.85(17) . . ?
C30 C7 C33 115.88(16) . . ?
C12 C8 H8 118.7 . . ?
C23 C8 H8 118.7 . . ?
C23 C8 C12 122.52(17) . . ?
C7 C9 C12 116.55(15) . . ?
C7 C9 B35 117.31(15) . . ?
C12 C9 B35 125.92(15) . . ?
C6 C10 H10 119.0 . . ?
C24 C10 C6 122.03(17) . . ?
C24 C10 H10 119.0 . . ?
O2 C11 C18 133.46(15) . . ?
N4 C11 O2 110.88(14) . . ?
N4 C11 C18 115.62(15) . . ?
C8 C12 C9 120.76(17) . . ?
C8 C12 C36 116.36(16) . . ?
C9 C12 C36 122.88(16) . . ?
O2 C13 C22 118.86(14) . . ?
N3 C13 O2 112.66(14) . . ?
N3 C13 C22 128.47(15) . . ?
C27 C14 H14 120.5 . . ?
C32 C14 H14 120.5 . . ?
C32 C14 C27 118.95(17) . . ?
C5 C15 H15 119.6 . . ?
C21 C15 C5 120.77(17) . . ?
C21 C15 H15 119.6 . . ?
C18 C16 H16 121.2 . . ?
C25 C16 H16 121.2 . . ?
C25 C16 C18 117.65(18) . . ?
C6 C17 C20 116.53(15) . . ?
C6 C17 B35 124.19(15) . . ?
C20 C17 B35 119.27(14) . . ?
C5 C18 C11 105.89(14) . . ?
C16 C18 C5 124.29(16) . . ?
C16 C18 C11 129.81(17) . . ?
C6 C19 H19A 109.5 . . ?
C6 C19 H19B 109.5 . . ?
C6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 C31 123.02(15) . . ?
C26 C20 C17 120.63(16) . . ?
C26 C20 C31 116.35(15) . . ?
C15 C21 H21 119.1 . . ?
C15 C21 C25 121.73(17) . . ?
C25 C21 H21 119.1 . . ?
C28 C22 C13 118.86(15) . . ?
C32 C22 C13 121.42(15) . . ?
C32 C22 C28 119.71(16) . . ?
C8 C23 C34 121.59(19) . . ?
C30 C23 C8 116.79(17) . . ?
C30 C23 C34 121.56(19) . . ?
C10 C24 C37 120.99(18) . . ?
C26 C24 C10 117.26(16) . . ?
C26 C24 C37 121.75(17) . . ?
C16 C25 C21 119.83(17) . . ?
C16 C25 H25 120.1 . . ?
C21 C25 H25 120.1 . . ?
C20 C26 H26 118.8 . . ?
C24 C26 C20 122.45(16) . . ?
C24 C26 H26 118.8 . . ?
C14 C27 Cl1 119.12(14) . . ?
C29 C27 Cl1 119.17(14) . . ?
C29 C27 C14 121.71(17) . . ?
C22 C28 H28 119.9 . . ?
C29 C28 C22 120.22(17) . . ?
C29 C28 H28 119.9 . . ?
C27 C29 H29 120.5 . . ?
C28 C29 C27 119.07(16) . . ?
C28 C29 H29 120.5 . . ?
C7 C30 H30 118.7 . . ?
C23 C30 C7 122.52(17) . . ?
C23 C30 H30 118.7 . . ?
C20 C31 H31A 109.5 . . ?
C20 C31 H31B 109.5 . . ?
C20 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C14 C32 C22 120.33(17) . . ?
C14 C32 H32 119.8 . . ?
C22 C32 H32 119.8 . . ?
C7 C33 H33A 109.5 . . ?
C7 C33 H33B 109.5 . . ?
C7 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C23 C34 H34A 109.5 . . ?
C23 C34 H34B 109.5 . . ?
C23 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 B35 C5 93.47(12) . . ?
N4 B35 C17 102.50(12) . . ?
C9 B35 N4 116.91(14) . . ?
C9 B35 C5 105.66(13) . . ?
C9 B35 C17 115.75(14) . . ?
C17 B35 C5 120.97(14) . . ?
C12 C36 H36A 109.5 . . ?
C12 C36 H36B 109.5 . . ?
C12 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C24 C37 H37A 109.5 . . ?
C24 C37 H37B 109.5 . . ?
C24 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
Cl1 C27 C29 C28 -178.78(14) . . . . ?
O2 C11 C18 C5 172.32(17) . . . . ?
O2 C11 C18 C16 -8.7(3) . . . . ?
O2 C13 C22 C28 170.98(15) . . . . ?
O2 C13 C22 C32 -10.3(2) . . . . ?
N3 N4 C11 O2 -1.61(19) . . . . ?
N3 N4 C11 C18 176.35(14) . . . . ?
N3 N4 B35 C5 -170.34(17) . . . . ?
N3 N4 B35 C9 80.1(2) . . . . ?
N3 N4 B35 C17 -47.6(2) . . . . ?
N3 C13 C22 C28 -10.1(3) . . . . ?
N3 C13 C22 C32 168.65(18) . . . . ?
N4 N3 C13 O2 -0.70(18) . . . . ?
N4 N3 C13 C22 -179.69(16) . . . . ?
N4 C11 C18 C5 -5.1(2) . . . . ?
N4 C11 C18 C16 173.96(18) . . . . ?
C5 C15 C21 C25 -1.6(3) . . . . ?
C6 C10 C24 C26 -1.9(3) . . . . ?
C6 C10 C24 C37 178.70(19) . . . . ?
C6 C17 C20 C26 -5.0(2) . . . . ?
C6 C17 C20 C31 174.68(16) . . . . ?
C6 C17 B35 N4 -95.54(17) . . . . ?
C6 C17 B35 C5 6.3(2) . . . . ?
C6 C17 B35 C9 136.03(16) . . . . ?
C7 C9 C12 C8 1.4(2) . . . . ?
C7 C9 C12 C36 -178.76(16) . . . . ?
C7 C9 B35 N4 -171.99(14) . . . . ?
C7 C9 B35 C5 85.72(17) . . . . ?
C7 C9 B35 C17 -51.1(2) . . . . ?
C8 C23 C30 C7 0.5(3) . . . . ?
C9 C7 C30 C23 -0.4(3) . . . . ?
C10 C6 C17 C20 4.1(2) . . . . ?
C10 C6 C17 B35 -176.53(16) . . . . ?
C10 C24 C26 C20 0.9(3) . . . . ?
C11 O2 C13 N3 -0.21(18) . . . . ?
C11 O2 C13 C22 178.89(14) . . . . ?
C11 N4 B35 C5 -6.30(16) . . . . ?
C11 N4 B35 C9 -115.82(16) . . . . ?
C11 N4 B35 C17 116.48(15) . . . . ?
C12 C8 C23 C30 0.4(3) . . . . ?
C12 C8 C23 C34 -176.90(17) . . . . ?
C12 C9 B35 N4 13.5(2) . . . . ?
C12 C9 B35 C5 -88.79(19) . . . . ?
C12 C9 B35 C17 134.44(17) . . . . ?
C13 O2 C11 N4 1.12(17) . . . . ?
C13 O2 C11 C18 -176.34(18) . . . . ?
C13 N3 N4 C11 1.39(18) . . . . ?
C13 N3 N4 B35 165.72(17) . . . . ?
C13 C22 C28 C29 178.20(16) . . . . ?
C13 C22 C32 C14 -177.64(17) . . . . ?
C14 C27 C29 C28 0.6(3) . . . . ?
C15 C5 C18 C11 176.37(15) . . . . ?
C15 C5 C18 C16 -2.7(3) . . . . ?
C15 C5 B35 N4 -172.05(17) . . . . ?
C15 C5 B35 C9 -52.9(2) . . . . ?
C15 C5 B35 C17 81.1(2) . . . . ?
C15 C21 C25 C16 -1.0(3) . . . . ?
C17 C6 C10 C24 -0.7(3) . . . . ?
C17 C20 C26 C24 2.6(3) . . . . ?
C18 C5 C15 C21 3.3(2) . . . . ?
C18 C5 B35 N4 3.32(17) . . . . ?
C18 C5 B35 C9 122.52(15) . . . . ?
C18 C5 B35 C17 -103.49(18) . . . . ?
C18 C16 C25 C21 1.6(3) . . . . ?
C19 C6 C10 C24 -179.10(17) . . . . ?
C19 C6 C17 C20 -177.66(16) . . . . ?
C19 C6 C17 B35 1.8(3) . . . . ?
C20 C17 B35 N4 83.85(17) . . . . ?
C20 C17 B35 C5 -174.30(15) . . . . ?
C20 C17 B35 C9 -44.6(2) . . . . ?
C22 C28 C29 C27 -0.3(3) . . . . ?
C23 C8 C12 C9 -1.4(3) . . . . ?
C23 C8 C12 C36 178.80(17) . . . . ?
C25 C16 C18 C5 0.3(3) . . . . ?
C25 C16 C18 C11 -178.55(18) . . . . ?
C27 C14 C32 C22 -0.8(3) . . . . ?
C28 C22 C32 C14 1.1(3) . . . . ?
C30 C7 C9 C12 -0.5(2) . . . . ?
C30 C7 C9 B35 -175.58(15) . . . . ?
C31 C20 C26 C24 -177.08(17) . . . . ?
C32 C14 C27 Cl1 179.29(15) . . . . ?
C32 C14 C27 C29 -0.1(3) . . . . ?
C32 C22 C28 C29 -0.6(3) . . . . ?
C33 C7 C9 C12 -179.92(16) . . . . ?
C33 C7 C9 B35 5.1(2) . . . . ?
C33 C7 C30 C23 178.99(17) . . . . ?
C34 C23 C30 C7 177.79(17) . . . . ?
B35 N4 C11 O2 -170.25(13) . . . . ?
B35 N4 C11 C18 7.7(2) . . . . ?
B35 C5 C15 C21 178.54(17) . . . . ?
B35 C5 C18 C11 0.21(19) . . . . ?
B35 C5 C18 C16 -178.87(16) . . . . ?
B35 C9 C12 C8 175.95(15) . . . . ?
B35 C9 C12 C36 -4.2(3) . . . . ?
B35 C17 C20 C26 175.60(15) . . . . ?
B35 C17 C20 C31 -4.8(2) . . . . ?
C37 C24 C26 C20 -179.64(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.259
_oxdiff_exptl_absorpt_empirical_full_min 0.800
####################################################################### 
# 
# 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_jsc20067
_database_code_depnum_ccdc_archive 'CCDC 2514226'
loop_
_audit_author_name
_audit_author_address
'Andreas Orthaber'
;Uppsala University
Sweden
;
_audit_update_record             
;
2025-12-08 deposited with the CCDC.	2026-02-24 downloaded from the CCDC.
;
_audit_creation_date             2025-11-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H33 B N2 O'
_chemical_formula_sum            'C33 H33 B N2 O'
_chemical_formula_weight         484.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H33 B N2 O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.7571(5)
_cell_length_b                   11.1700(7)
_cell_length_c                   14.0701(9)
_cell_angle_alpha                99.257(5)
_cell_angle_beta                 101.748(5)
_cell_angle_gamma                108.129(5)
_cell_volume                     1384.75(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3508
_cell_measurement_temperature    301.9(6)
_cell_measurement_theta_max      72.4620
_cell_measurement_theta_min      4.2660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             516
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -1 -3 0.1293
0 6 1 0.0475
2 -7 -2 0.0342
-5 -3 2 0.1056
-6 2 -1 0.0902
6 -2 -2 0.1167
0 4 -8 0.0883
5 -5 4 0.1118
-5 6 -1 0.0638
0 6 -5 0.0720
1 4 6 0.0508
-4 -2 7 0.1331
1 -5 8 0.1173

_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.225
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.1066 -0.6051 -3.4626 0.0813 0.1392 0.9869
-0.0903 6.4853 1.0491 0.5214 0.8533 -0.0092
1.8658 -6.6744 -2.0580 -0.4988 -0.8145 0.2961
-4.9463 -2.5265 2.3399 -0.3093 -0.5111 -0.8019
-6.1051 2.4758 -0.5795 0.3691 -0.2788 -0.8866
6.3303 -2.0588 -2.0344 -0.1540 0.1138 0.9815
0.4189 4.0580 -8.2875 0.9367 -0.2245 0.2687
4.5560 -4.8117 4.1552 -0.8036 0.1899 0.5640
-5.1304 5.6931 -1.1831 0.6883 0.1309 -0.7135
0.4174 6.1838 -5.4761 0.9365 0.2780 0.2137
0.6216 3.6141 5.7772 -0.0798 0.9965 -0.0231
-4.0678 -1.9572 7.3430 -0.6180 0.0779 -0.7823
0.5138 -4.9803 7.5391 -0.9849 0.1280 -0.1166

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20186
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.024
_diffrn_reflns_theta_min         4.291
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301.9(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3385
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  -6.00   1.00    1.00    --  -43.06 125.00  90.00   60
  2  ω    -40.00 -14.00   1.00    1.00    --  -43.06  38.00  30.00   26
  3  ω    -31.00  -6.00   1.00    1.00    --  -43.06 125.00 150.00   25
  4  ω    -63.00  29.00   1.00    1.00    --  -43.06  38.00  60.00   92
  5  ω   -110.00 -19.00   1.00    1.00    --  -43.06 -38.00-120.00   91
  6  ω     60.00  97.00   1.00    1.00    --   43.06-125.00-180.00   37
  7  ω     40.00  66.00   1.00    3.71    --  104.94 -77.00 120.00   26
  8  ω     34.00 112.00   1.00    3.71    --  104.94-125.00-150.00   78
  9  ω     65.00 112.00   1.00    3.71    --  104.94-125.00 -30.00   47
 10  ω     34.00 123.00   1.00    3.71    --  104.94 -45.00-180.00   89
 11  ω     45.00  80.00   1.00    3.71    --  104.94-112.00  81.00   35
 12  ω    108.00 159.00   1.00    3.71    --  104.94 125.00 120.00   51
 13  ω    102.00 177.00   1.00    3.71    --  104.94 125.00-150.00   75
 14  ω     78.00 168.00   1.00    3.71    --  104.94  30.00  60.00   90
 15  ω     79.00 106.00   1.00    3.71    --  104.94 -95.00 -60.00   27
 16  ω    105.00 130.00   1.00    3.71    --  104.94 112.00 174.00   25
 17  ω     98.00 126.00   1.00    3.71    --  104.94 -77.00 120.00   28
 18  ω    103.00 165.00   1.00    3.71    --  104.94  77.00 -90.00   62
 19  ω    137.00 162.00   1.00    3.71    --  104.94  77.00-150.00   25
 20  ω     84.00 109.00   1.00    3.71    --  104.94-112.00  81.00   25
 21  ω     81.00 106.00   1.00    3.71    --  104.94 -95.00 -30.00   25
 22  ω     77.00 176.00   1.00    3.71    --  104.94  61.00 -30.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0168468000
_diffrn_orient_matrix_UB_12      0.0913462000
_diffrn_orient_matrix_UB_13      -0.0691491000
_diffrn_orient_matrix_UB_21      0.0851634000
_diffrn_orient_matrix_UB_22      0.1183063000
_diffrn_orient_matrix_UB_23      0.0893218000
_diffrn_orient_matrix_UB_31      0.1491419000
_diffrn_orient_matrix_UB_32      0.0043400000
_diffrn_orient_matrix_UB_33      -0.0227597000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4254
_reflns_number_total             5343
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²+0.3074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1453
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C16(H16), C19(H19), C21(H21), C23(H23), C24(H24), C26(H26),
 C27(H27), C30(H30), C31(H31), C34(H34)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C33(H33A,H33B,
 H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.07657(13) 0.35244(11) 0.82403(9) 0.0498(3) Uani 1 1 d . . . . .
N2 N 0.07902(15) 0.51100(13) 0.78568(10) 0.0461(3) Uani 1 1 d . . . . .
N3 N -0.04891(15) 0.46286(14) 0.70639(10) 0.0479(3) Uani 1 1 d . . . . .
C4 C -0.13853(19) 0.36821(16) 0.73099(12) 0.0461(4) Uani 1 1 d . . . . .
C5 C 0.05878(19) 0.44604(16) 0.85336(13) 0.0459(4) Uani 1 1 d . . . . .
C6 C 0.36474(18) 0.63337(16) 0.76543(13) 0.0481(4) Uani 1 1 d . . . . .
C7 C 0.36446(19) 0.52379(17) 0.69922(13) 0.0511(4) Uani 1 1 d . . . . .
C8 C -0.3387(2) 0.28458(18) 0.57494(14) 0.0530(4) Uani 1 1 d . . . . .
H8 H -0.277239 0.341776 0.546736 0.064 Uiso 1 1 calc R U . . .
C9 C 0.2889(2) 0.59902(17) 0.93103(13) 0.0507(4) Uani 1 1 d . . . . .
C10 C 0.1815(2) 0.48749(17) 0.94196(13) 0.0506(4) Uani 1 1 d . . . . .
C11 C 0.1619(2) 0.83827(17) 0.90174(14) 0.0534(4) Uani 1 1 d . . . . .
C12 C -0.4800(2) 0.20376(19) 0.51902(14) 0.0581(4) Uani 1 1 d . . . . .
H12 H -0.512590 0.206783 0.452869 0.070 Uiso 1 1 calc R U . . .
C13 C 0.17869(18) 0.75999(16) 0.81861(13) 0.0472(4) Uani 1 1 d . . . . .
C14 C -0.28778(19) 0.28065(16) 0.67366(13) 0.0479(4) Uani 1 1 d . . . . .
C15 C -0.5749(2) 0.11805(19) 0.55858(16) 0.0605(5) Uani 1 1 d . . . . .
C16 C 0.4819(2) 0.5317(2) 0.65566(15) 0.0575(4) Uani 1 1 d . . . . .
H16 H 0.476948 0.458258 0.611118 0.069 Uiso 1 1 calc R U . . .
C17 C 0.4924(2) 0.74726(18) 0.78740(14) 0.0545(4) Uani 1 1 d . . . . .
C18 C 0.1429(2) 0.79127(18) 0.72573(14) 0.0526(4) Uani 1 1 d . . . . .
C19 C -0.3806(2) 0.1944(2) 0.71415(15) 0.0648(5) Uani 1 1 d . . . . .
H19 H -0.347358 0.190148 0.779915 0.078 Uiso 1 1 calc R U . . .
C20 C 0.6054(2) 0.6435(2) 0.67561(15) 0.0596(5) Uani 1 1 d . . . . .
C21 C -0.5228(2) 0.1144(2) 0.65683(17) 0.0710(6) Uani 1 1 d . . . . .
H21 H -0.584539 0.057202 0.684847 0.085 Uiso 1 1 calc R U . . .
C22 C 0.1446(3) 0.7128(2) 0.62830(15) 0.0644(5) Uani 1 1 d . . . . .
H22A H 0.246123 0.732885 0.624385 0.097 Uiso 1 1 calc R U . . .
H22B H 0.087906 0.733699 0.573408 0.097 Uiso 1 1 calc R U . . .
H22C H 0.101052 0.621987 0.625160 0.097 Uiso 1 1 calc R U . . .
C23 C 0.2000(2) 0.4312(2) 1.02265(15) 0.0633(5) Uani 1 1 d . . . . .
H23 H 0.125230 0.357842 1.026418 0.076 Uiso 1 1 calc R U . . .
C24 C 0.1014(2) 0.8995(2) 0.71939(17) 0.0630(5) Uani 1 1 d . . . . .
H24 H 0.079871 0.918658 0.657385 0.076 Uiso 1 1 calc R U . . .
C25 C 0.2403(2) 0.3926(2) 0.67063(19) 0.0704(6) Uani 1 1 d . . . . .
H25A H 0.222830 0.366229 0.730068 0.106 Uiso 1 1 calc R U . . .
H25B H 0.268802 0.330135 0.631890 0.106 Uiso 1 1 calc R U . . .
H25C H 0.150420 0.398173 0.631756 0.106 Uiso 1 1 calc R U . . .
C26 C 0.6082(2) 0.7497(2) 0.74282(16) 0.0605(5) Uani 1 1 d . . . . .
H26 H 0.690867 0.826027 0.759041 0.073 Uiso 1 1 calc R U . . .
C27 C 0.4235(2) 0.6497(2) 1.00655(15) 0.0621(5) Uani 1 1 d . . . . .
H27 H 0.500820 0.720769 1.002264 0.075 Uiso 1 1 calc R U . . .
C28 C 0.1912(3) 0.8156(2) 1.00513(15) 0.0664(5) Uani 1 1 d . . . . .
H28A H 0.140311 0.725789 1.001995 0.100 Uiso 1 1 calc R U . . .
H28B H 0.155087 0.868510 1.046936 0.100 Uiso 1 1 calc R U . . .
H28C H 0.296908 0.837987 1.032536 0.100 Uiso 1 1 calc R U . . .
B29 B 0.2364(2) 0.63677(18) 0.82418(15) 0.0470(4) Uani 1 1 d . . . . .
C30 C 0.4431(2) 0.5953(2) 1.08782(16) 0.0698(6) Uani 1 1 d . . . . .
H30 H 0.533003 0.632140 1.137800 0.084 Uiso 1 1 calc R U . . .
C31 C 0.1199(2) 0.9454(2) 0.89117(17) 0.0646(5) Uani 1 1 d . . . . .
H31 H 0.111184 0.996152 0.947247 0.077 Uiso 1 1 calc R U . . .
C32 C 0.0911(3) 0.9786(2) 0.80123(19) 0.0698(6) Uani 1 1 d . . . . .
C33 C 0.5135(2) 0.8728(2) 0.85817(19) 0.0734(6) Uani 1 1 d . . . . .
H33A H 0.469579 0.923664 0.821976 0.110 Uiso 1 1 calc R U . . .
H33B H 0.618533 0.920562 0.887399 0.110 Uiso 1 1 calc R U . . .
H33C H 0.465769 0.853837 0.910064 0.110 Uiso 1 1 calc R U . . .
C34 C 0.3330(3) 0.4880(2) 1.09685(16) 0.0729(6) Uani 1 1 d . . . . .
H34 H 0.348626 0.454246 1.152694 0.087 Uiso 1 1 calc R U . . .
C35 C 0.7318(3) 0.6495(3) 0.6280(2) 0.0818(7) Uani 1 1 d . . . . .
H35A H 0.818457 0.654096 0.677332 0.123 Uiso 1 1 calc R U . . .
H35B H 0.755419 0.725133 0.601420 0.123 Uiso 1 1 calc R U . . .
H35C H 0.702129 0.573207 0.574930 0.123 Uiso 1 1 calc R U . . .
C36 C -0.7301(3) 0.0321(2) 0.4963(2) 0.0830(7) Uani 1 1 d . . . . .
H36A H -0.801968 0.066115 0.515736 0.124 Uiso 1 1 calc R U . . .
H36B H -0.750534 -0.053980 0.506582 0.124 Uiso 1 1 calc R U . . .
H36C H -0.736752 0.029247 0.426915 0.124 Uiso 1 1 calc R U . . .
C37 C 0.0468(4) 1.0958(3) 0.7915(3) 0.1065(10) Uani 1 1 d . . . . .
H37A H 0.051106 1.113249 0.727389 0.160 Uiso 1 1 calc R U . . .
H37B H 0.114580 1.169774 0.843339 0.160 Uiso 1 1 calc R U . . .
H37C H -0.053299 1.078373 0.797757 0.160 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
O1 C4 1.389(2) . ?
O1 C5 1.337(2) . ?
N2 N3 1.3835(19) . ?
N2 C5 1.297(2) . ?
N2 B29 1.643(2) . ?
N3 C4 1.291(2) . ?
C4 C14 1.452(2) . ?
C5 C10 1.437(2) . ?
C6 C7 1.413(3) . ?
C6 C17 1.413(2) . ?
C6 B29 1.642(3) . ?
C7 C16 1.392(3) . ?
C7 C25 1.511(3) . ?
C8 H8 0.9300 . ?
C8 C12 1.375(3) . ?
C8 C14 1.389(3) . ?
C9 C10 1.410(3) . ?
C9 C27 1.396(3) . ?
C9 B29 1.651(3) . ?
C10 C23 1.390(3) . ?
C11 C13 1.413(3) . ?
C11 C28 1.502(3) . ?
C11 C31 1.400(3) . ?
C12 H12 0.9300 . ?
C12 C15 1.383(3) . ?
C13 C18 1.410(3) . ?
C13 B29 1.648(3) . ?
C14 C19 1.385(3) . ?
C15 C21 1.384(3) . ?
C15 C36 1.506(3) . ?
C16 H16 0.9300 . ?
C16 C20 1.380(3) . ?
C17 C26 1.395(3) . ?
C17 C33 1.513(3) . ?
C18 C22 1.510(3) . ?
C18 C24 1.399(3) . ?
C19 H19 0.9300 . ?
C19 C21 1.384(3) . ?
C20 C26 1.382(3) . ?
C20 C35 1.508(3) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C34 1.378(3) . ?
C24 H24 0.9300 . ?
C24 C32 1.375(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C30 1.386(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C34 1.382(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.374(3) . ?
C32 C37 1.518(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 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
C5 O1 C4 103.03(13) . . ?
N3 N2 B29 137.97(13) . . ?
C5 N2 N3 109.24(14) . . ?
C5 N2 B29 112.11(14) . . ?
C4 N3 N2 104.47(13) . . ?
O1 C4 C14 119.37(14) . . ?
N3 C4 O1 112.44(14) . . ?
N3 C4 C14 128.18(15) . . ?
O1 C5 C10 133.57(16) . . ?
N2 C5 O1 110.80(14) . . ?
N2 C5 C10 115.63(16) . . ?
C7 C6 B29 125.86(15) . . ?
C17 C6 C7 116.32(16) . . ?
C17 C6 B29 117.67(15) . . ?
C6 C7 C25 123.56(17) . . ?
C16 C7 C6 120.78(17) . . ?
C16 C7 C25 115.66(17) . . ?
C12 C8 H8 120.1 . . ?
C12 C8 C14 119.88(17) . . ?
C14 C8 H8 120.1 . . ?
C10 C9 B29 112.65(15) . . ?
C27 C9 C10 115.24(17) . . ?
C27 C9 B29 131.81(17) . . ?
C9 C10 C5 105.99(15) . . ?
C23 C10 C5 129.40(18) . . ?
C23 C10 C9 124.57(17) . . ?
C13 C11 C28 123.31(17) . . ?
C31 C11 C13 120.37(18) . . ?
C31 C11 C28 116.29(17) . . ?
C8 C12 H12 119.1 . . ?
C8 C12 C15 121.72(18) . . ?
C15 C12 H12 119.1 . . ?
C11 C13 B29 124.25(16) . . ?
C18 C13 C11 116.68(16) . . ?
C18 C13 B29 119.07(15) . . ?
C8 C14 C4 118.51(16) . . ?
C19 C14 C4 122.29(16) . . ?
C19 C14 C8 119.20(17) . . ?
C12 C15 C21 117.92(18) . . ?
C12 C15 C36 120.7(2) . . ?
C21 C15 C36 121.4(2) . . ?
C7 C16 H16 118.5 . . ?
C20 C16 C7 122.93(19) . . ?
C20 C16 H16 118.5 . . ?
C6 C17 C33 123.65(17) . . ?
C26 C17 C6 120.65(18) . . ?
C26 C17 C33 115.70(17) . . ?
C13 C18 C22 123.71(16) . . ?
C24 C18 C13 120.48(18) . . ?
C24 C18 C22 115.81(17) . . ?
C14 C19 H19 120.0 . . ?
C21 C19 C14 120.03(19) . . ?
C21 C19 H19 120.0 . . ?
C16 C20 C26 116.38(18) . . ?
C16 C20 C35 122.0(2) . . ?
C26 C20 C35 121.6(2) . . ?
C15 C21 H21 119.4 . . ?
C19 C21 C15 121.23(19) . . ?
C19 C21 H21 119.4 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C23 H23 121.1 . . ?
C34 C23 C10 117.7(2) . . ?
C34 C23 H23 121.1 . . ?
C18 C24 H24 118.7 . . ?
C32 C24 C18 122.6(2) . . ?
C32 C24 H24 118.7 . . ?
C7 C25 H25A 109.5 . . ?
C7 C25 H25B 109.5 . . ?
C7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C17 C26 H26 118.6 . . ?
C20 C26 C17 122.88(18) . . ?
C20 C26 H26 118.6 . . ?
C9 C27 H27 119.6 . . ?
C30 C27 C9 120.8(2) . . ?
C30 C27 H27 119.6 . . ?
C11 C28 H28A 109.5 . . ?
C11 C28 H28B 109.5 . . ?
C11 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 B29 C9 93.32(13) . . ?
N2 B29 C13 102.80(13) . . ?
C6 B29 N2 116.49(14) . . ?
C6 B29 C9 106.24(14) . . ?
C6 B29 C13 114.63(14) . . ?
C13 B29 C9 121.91(15) . . ?
C27 C30 H30 119.0 . . ?
C34 C30 C27 122.0(2) . . ?
C34 C30 H30 119.0 . . ?
C11 C31 H31 118.7 . . ?
C32 C31 C11 122.61(19) . . ?
C32 C31 H31 118.7 . . ?
C24 C32 C37 121.1(2) . . ?
C31 C32 C24 117.13(19) . . ?
C31 C32 C37 121.8(2) . . ?
C17 C33 H33A 109.5 . . ?
C17 C33 H33B 109.5 . . ?
C17 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C23 C34 C30 119.6(2) . . ?
C23 C34 H34 120.2 . . ?
C30 C34 H34 120.2 . . ?
C20 C35 H35A 109.5 . . ?
C20 C35 H35B 109.5 . . ?
C20 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C15 C36 H36A 109.5 . . ?
C15 C36 H36B 109.5 . . ?
C15 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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 C4 C14 C8 -170.08(15) . . . . ?
O1 C4 C14 C19 10.2(3) . . . . ?
O1 C5 C10 C9 -175.31(17) . . . . ?
O1 C5 C10 C23 6.9(3) . . . . ?
N2 N3 C4 O1 0.90(18) . . . . ?
N2 N3 C4 C14 -178.08(16) . . . . ?
N2 C5 C10 C9 4.5(2) . . . . ?
N2 C5 C10 C23 -173.34(19) . . . . ?
N3 N2 C5 O1 1.41(18) . . . . ?
N3 N2 C5 C10 -178.42(14) . . . . ?
N3 N2 B29 C6 -76.3(2) . . . . ?
N3 N2 B29 C9 173.72(17) . . . . ?
N3 N2 B29 C13 49.9(2) . . . . ?
N3 C4 C14 C8 8.8(3) . . . . ?
N3 C4 C14 C19 -170.87(19) . . . . ?
C4 O1 C5 N2 -0.82(17) . . . . ?
C4 O1 C5 C10 178.98(18) . . . . ?
C4 C14 C19 C21 178.95(19) . . . . ?
C5 O1 C4 N3 -0.10(18) . . . . ?
C5 O1 C4 C14 178.97(14) . . . . ?
C5 N2 N3 C4 -1.40(18) . . . . ?
C5 N2 B29 C6 114.64(16) . . . . ?
C5 N2 B29 C9 4.65(17) . . . . ?
C5 N2 B29 C13 -119.14(15) . . . . ?
C5 C10 C23 C34 177.06(19) . . . . ?
C6 C7 C16 C20 1.6(3) . . . . ?
C6 C17 C26 C20 0.2(3) . . . . ?
C7 C6 C17 C26 1.8(3) . . . . ?
C7 C6 C17 C33 -178.74(19) . . . . ?
C7 C6 B29 N2 -13.0(2) . . . . ?
C7 C6 B29 C9 89.30(19) . . . . ?
C7 C6 B29 C13 -133.04(17) . . . . ?
C7 C16 C20 C26 0.5(3) . . . . ?
C7 C16 C20 C35 179.61(19) . . . . ?
C8 C12 C15 C21 -0.8(3) . . . . ?
C8 C12 C15 C36 179.0(2) . . . . ?
C8 C14 C19 C21 -0.7(3) . . . . ?
C9 C10 C23 C34 -0.4(3) . . . . ?
C9 C27 C30 C34 1.4(3) . . . . ?
C10 C9 C27 C30 -3.0(3) . . . . ?
C10 C9 B29 N2 -1.98(17) . . . . ?
C10 C9 B29 C6 -120.82(16) . . . . ?
C10 C9 B29 C13 105.33(18) . . . . ?
C10 C23 C34 C30 -1.4(3) . . . . ?
C11 C13 C18 C22 -175.87(17) . . . . ?
C11 C13 C18 C24 3.5(3) . . . . ?
C11 C13 B29 N2 98.82(18) . . . . ?
C11 C13 B29 C6 -133.78(17) . . . . ?
C11 C13 B29 C9 -3.4(3) . . . . ?
C11 C31 C32 C24 1.6(3) . . . . ?
C11 C31 C32 C37 -179.6(2) . . . . ?
C12 C8 C14 C4 -179.39(17) . . . . ?
C12 C8 C14 C19 0.3(3) . . . . ?
C12 C15 C21 C19 0.3(3) . . . . ?
C13 C11 C31 C32 1.0(3) . . . . ?
C13 C18 C24 C32 -1.0(3) . . . . ?
C14 C8 C12 C15 0.5(3) . . . . ?
C14 C19 C21 C15 0.4(4) . . . . ?
C16 C20 C26 C17 -1.4(3) . . . . ?
C17 C6 C7 C16 -2.6(3) . . . . ?
C17 C6 C7 C25 177.48(18) . . . . ?
C17 C6 B29 N2 171.49(15) . . . . ?
C17 C6 B29 C9 -86.24(18) . . . . ?
C17 C6 B29 C13 51.4(2) . . . . ?
C18 C13 B29 N2 -81.11(18) . . . . ?
C18 C13 B29 C6 46.3(2) . . . . ?
C18 C13 B29 C9 176.68(16) . . . . ?
C18 C24 C32 C31 -1.6(3) . . . . ?
C18 C24 C32 C37 179.6(2) . . . . ?
C22 C18 C24 C32 178.5(2) . . . . ?
C25 C7 C16 C20 -178.53(19) . . . . ?
C27 C9 C10 C5 -175.39(16) . . . . ?
C27 C9 C10 C23 2.6(3) . . . . ?
C27 C9 B29 N2 171.35(19) . . . . ?
C27 C9 B29 C6 52.5(2) . . . . ?
C27 C9 B29 C13 -81.3(3) . . . . ?
C27 C30 C34 C23 0.9(4) . . . . ?
C28 C11 C13 C18 178.25(18) . . . . ?
C28 C11 C13 B29 -1.7(3) . . . . ?
C28 C11 C31 C32 179.3(2) . . . . ?
B29 N2 N3 C4 -170.68(17) . . . . ?
B29 N2 C5 O1 173.69(13) . . . . ?
B29 N2 C5 C10 -6.1(2) . . . . ?
B29 C6 C7 C16 -178.24(16) . . . . ?
B29 C6 C7 C25 1.9(3) . . . . ?
B29 C6 C17 C26 177.74(16) . . . . ?
B29 C6 C17 C33 -2.8(3) . . . . ?
B29 C9 C10 C5 -0.9(2) . . . . ?
B29 C9 C10 C23 177.07(18) . . . . ?
B29 C9 C27 C30 -176.17(19) . . . . ?
B29 C13 C18 C22 4.1(3) . . . . ?
B29 C13 C18 C24 -176.53(17) . . . . ?
C31 C11 C13 C18 -3.5(3) . . . . ?
C31 C11 C13 B29 176.54(17) . . . . ?
C33 C17 C26 C20 -179.29(19) . . . . ?
C35 C20 C26 C17 179.47(19) . . . . ?
C36 C15 C21 C19 -179.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.716
_oxdiff_exptl_absorpt_empirical_full_min 0.436
####################################################################### 
# 
# 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_jsc20071
_database_code_depnum_ccdc_archive 'CCDC 2514225'
loop_
_audit_author_name
_audit_author_address
'Andreas Orthaber'
;Uppsala University
Sweden
;
_audit_update_record             
;
2025-12-08 deposited with the CCDC.	2026-02-24 downloaded from the CCDC.
;
_audit_creation_date             2025-11-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H33 B N2 O2'
_chemical_formula_sum            'C33 H33 B N2 O2'
_chemical_formula_weight         500.42
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H33 B N2 O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           ' P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   8.7084(3)
_cell_length_b                   32.0567(13)
_cell_length_c                   10.0958(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2818.37(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1931
_cell_measurement_temperature    302.9(9)
_cell_measurement_theta_max      71.8870
_cell_measurement_theta_min      4.6080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1064
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 1 2 0.2196
5 -7 -2 0.2059
0 -21 0 0.0181
0 21 0 0.0216
0 6 6 0.0119
0 -7 -6 0.0384

_exptl_crystal_size_max          0.479
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.053
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.4503 0.8624 1.7244 0.0394 -0.1032 0.9939
5.1691 -6.5638 -1.6860 0.0675 -0.1541 -0.9857
-0.4103 -20.7439 -0.0536 0.3829 -0.9202 -0.0815
0.0725 20.7949 0.1604 -0.3804 0.9137 0.1430
0.0952 6.4389 6.2310 0.7290 0.6230 0.2834
0.3024 -6.5152 -6.2145 -0.7122 -0.6083 -0.3503

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            14530
_diffrn_reflns_point_group_measured_fraction_full 0.667
_diffrn_reflns_point_group_measured_fraction_max 0.645
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.976
_diffrn_reflns_theta_min         4.592
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      302.9(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3385
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00 -55.00   1.00   31.80    --  -43.18 125.00  30.00   27
  2  ω   -108.00 -19.00   1.00   31.80    --  -43.18 -38.00 120.00   89
  3  ω     32.00  81.00   1.00   31.80    --   43.18 -99.00 -30.00   49
  4  ω     75.00 112.00   1.00  127.18    --  104.94-125.00 -30.00   37
  5  ω     43.00  97.00   1.00  127.18    --  104.94 -95.00 -30.00   54
  6  ω     32.00  73.00   1.00  127.18    --  104.94-125.00 -30.00   41
  7  ω     23.00 154.00   1.00  127.18    --  104.94   0.00 -60.00  131
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0329107000
_diffrn_orient_matrix_UB_12      -0.0194603000
_diffrn_orient_matrix_UB_13      0.1366079000
_diffrn_orient_matrix_UB_21      0.0430393000
_diffrn_orient_matrix_UB_22      0.0433683000
_diffrn_orient_matrix_UB_23      0.0545182000
_diffrn_orient_matrix_UB_31      -0.1683535000
_diffrn_orient_matrix_UB_32      0.0071518000
_diffrn_orient_matrix_UB_33      0.0406708000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.245
_reflns_Friedel_fraction_full    0.291
_reflns_Friedel_fraction_max     0.270
_reflns_number_gt                3098
_reflns_number_total             3634
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.126
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.0(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         3634
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0554P)²+0.8714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1345
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00G(H00G), C00I(H00I), C00K(H00K), C00L(H00L),
 C00N(H00N), C00O(H00O), C00P(H00P), C00S(H00S), C00W(H00W), C00Y(H00Y)
2.b Idealised Me refined as rotating group:
 C00Q(H00A,H00B,H00D), C00R(H00F,H00H,H00J), C00V(H00M,H00Q,H00R), C00X(H00T,
 H00U,H00V), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F), C012(H01G,H01H,H01I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.7018(3) 0.26654(7) 0.5085(3) 0.0482(6) Uani 1 1 d . . . . .
N002 N 0.6761(3) 0.33383(9) 0.4846(3) 0.0467(7) Uani 1 1 d . . . . .
O003 O 1.1602(4) 0.20077(10) 0.9569(3) 0.0667(8) Uani 1 1 d . . . . .
N004 N 0.7824(3) 0.32798(9) 0.5860(3) 0.0482(7) Uani 1 1 d . . . . .
C005 C 0.7948(4) 0.28787(11) 0.5965(4) 0.0455(8) Uani 1 1 d . . . . .
C006 C 0.6296(4) 0.29760(11) 0.4434(4) 0.0453(8) Uani 1 1 d . . . . .
C007 C 0.8898(4) 0.26399(11) 0.6873(4) 0.0473(8) Uani 1 1 d . . . . .
C008 C 0.5155(4) 0.29805(11) 0.3412(4) 0.0470(8) Uani 1 1 d . . . . .
C009 C 0.4786(4) 0.34013(12) 0.3206(4) 0.0476(8) Uani 1 1 d . . . . .
C00A C 0.8122(4) 0.39406(12) 0.2581(4) 0.0532(9) Uani 1 1 d . . . . .
C00B C 0.6696(4) 0.40334(11) 0.3179(4) 0.0481(8) Uani 1 1 d . . . . .
C00C C 0.8878(4) 0.22085(11) 0.6881(4) 0.0500(9) Uani 1 1 d . . . . .
H00C H 0.825988 0.206693 0.627929 0.060 Uiso 1 1 calc R U . . .
C00D C 0.6020(5) 0.44175(12) 0.2789(5) 0.0565(10) Uani 1 1 d . . . . .
C00E C 0.9763(4) 0.19843(12) 0.7768(4) 0.0513(9) Uani 1 1 d . . . . .
H00E H 0.974727 0.169422 0.775375 0.062 Uiso 1 1 calc R U . . .
C00F C 0.4950(5) 0.39291(11) 0.5484(4) 0.0486(9) Uani 1 1 d . . . . .
C00G C 0.4560(5) 0.26472(13) 0.2694(4) 0.0561(10) Uani 1 1 d . . . . .
H00G H 0.485108 0.237392 0.287390 0.067 Uiso 1 1 calc R U . . .
C00H C 1.0668(5) 0.21924(13) 0.8675(4) 0.0520(9) Uani 1 1 d . . . . .
C00I C 0.9817(5) 0.28480(12) 0.7792(5) 0.0569(10) Uani 1 1 d . . . . .
H00I H 0.983890 0.313802 0.780317 0.068 Uiso 1 1 calc R U . . .
C00J C 0.5906(5) 0.41478(11) 0.6388(4) 0.0549(10) Uani 1 1 d . . . . .
C00K C 1.0685(5) 0.26271(13) 0.8679(4) 0.0606(11) Uani 1 1 d . . . . .
H00K H 1.129264 0.276852 0.928906 0.073 Uiso 1 1 calc R U . . .
C00L C 0.3153(5) 0.31492(14) 0.1439(5) 0.0635(11) Uani 1 1 d . . . . .
H00L H 0.246897 0.320807 0.075622 0.076 Uiso 1 1 calc R U . . .
C00M C 0.3383(5) 0.38838(13) 0.5880(5) 0.0558(10) Uani 1 1 d . . . . .
C00N C 0.3772(5) 0.34769(13) 0.2159(5) 0.0588(10) Uani 1 1 d . . . . .
H00N H 0.351048 0.374982 0.194345 0.071 Uiso 1 1 calc R U . . .
C00O C 0.5362(6) 0.42816(12) 0.7603(5) 0.0651(12) Uani 1 1 d . . . . .
H00O H 0.603844 0.441370 0.817918 0.078 Uiso 1 1 calc R U . . .
C00P C 0.6771(6) 0.46848(13) 0.1927(6) 0.0702(12) Uani 1 1 d . . . . .
H00P H 0.628725 0.493260 0.169204 0.084 Uiso 1 1 calc R U . . .
C00Q C 0.4459(5) 0.45576(14) 0.3275(6) 0.0691(12) Uani 1 1 d . . . . .
H00A H 0.376601 0.432482 0.327176 0.104 Uiso 1 1 calc R U . . .
H00B H 0.407142 0.477200 0.270118 0.104 Uiso 1 1 calc R U . . .
H00D H 0.455069 0.466492 0.415880 0.104 Uiso 1 1 calc R U . . .
C00R C 0.7560(5) 0.42611(15) 0.6079(6) 0.0703(13) Uani 1 1 d . . . . .
H00F H 0.804201 0.403407 0.561909 0.105 Uiso 1 1 calc R U . . .
H00H H 0.810083 0.431472 0.688971 0.105 Uiso 1 1 calc R U . . .
H00J H 0.758207 0.450608 0.553261 0.105 Uiso 1 1 calc R U . . .
C00S C 0.3519(5) 0.27384(14) 0.1702(5) 0.0655(12) Uani 1 1 d . . . . .
H00S H 0.306820 0.252465 0.121483 0.079 Uiso 1 1 calc R U . . .
C00T C 0.3847(7) 0.42272(15) 0.7998(5) 0.0720(13) Uani 1 1 d . . . . .
C00U C 0.8188(6) 0.46029(15) 0.1404(6) 0.0766(14) Uani 1 1 d . . . . .
C00V C 0.8936(5) 0.35210(14) 0.2758(5) 0.0669(12) Uani 1 1 d . . . . .
H00M H 0.923294 0.348789 0.366758 0.100 Uiso 1 1 calc R U . . .
H00Q H 0.983374 0.351279 0.220595 0.100 Uiso 1 1 calc R U . . .
H00R H 0.825352 0.329912 0.251078 0.100 Uiso 1 1 calc R U . . .
C00W C 0.2907(6) 0.40309(15) 0.7109(5) 0.0691(12) Uani 1 1 d . . . . .
H00W H 0.188250 0.399342 0.734120 0.083 Uiso 1 1 calc R U . . .
C00X C 0.2155(5) 0.36917(15) 0.5014(6) 0.0691(12) Uani 1 1 d . . . . .
H00T H 0.197878 0.386733 0.425903 0.104 Uiso 1 1 calc R U . . .
H00U H 0.122146 0.366435 0.551166 0.104 Uiso 1 1 calc R U . . .
H00V H 0.248654 0.342130 0.472122 0.104 Uiso 1 1 calc R U . . .
C00Y C 0.8841(5) 0.42220(14) 0.1742(5) 0.0679(12) Uani 1 1 d . . . . .
H00Y H 0.979606 0.415317 0.139244 0.081 Uiso 1 1 calc R U . . .
B00Z B 0.5745(5) 0.37229(13) 0.4163(5) 0.0474(10) Uani 1 1 d . . . . .
C010 C 1.1729(7) 0.15596(15) 0.9514(5) 0.0793(15) Uani 1 1 d . . . . .
H01A H 1.200875 0.147590 0.863358 0.119 Uiso 1 1 calc R U . . .
H01B H 1.076155 0.143630 0.974623 0.119 Uiso 1 1 calc R U . . .
H01C H 1.250292 0.146832 1.012653 0.119 Uiso 1 1 calc R U . . .
C011 C 0.3281(9) 0.43827(19) 0.9327(6) 0.105(2) Uani 1 1 d . . . . .
H01D H 0.405190 0.433240 0.998808 0.158 Uiso 1 1 calc R U . . .
H01E H 0.235600 0.423790 0.956237 0.158 Uiso 1 1 calc R U . . .
H01F H 0.307774 0.467655 0.927326 0.158 Uiso 1 1 calc R U . . .
C012 C 0.8989(8) 0.49055(19) 0.0462(9) 0.122(3) Uani 1 1 d . . . . .
H01G H 0.842372 0.516242 0.042830 0.182 Uiso 1 1 calc R U . . .
H01H H 0.903432 0.478518 -0.040779 0.182 Uiso 1 1 calc R U . . .
H01I H 1.001118 0.495910 0.077384 0.182 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
O001 C005 1.383(4) . ?
O001 C006 1.349(4) . ?
N002 N004 1.393(4) . ?
N002 C006 1.298(5) . ?
N002 B00Z 1.667(5) . ?
O003 C00H 1.351(5) . ?
O003 C010 1.442(5) . ?
N004 C005 1.295(5) . ?
C005 C007 1.453(5) . ?
C006 C008 1.433(5) . ?
C007 C00C 1.383(5) . ?
C007 C00I 1.395(6) . ?
C008 C009 1.402(5) . ?
C008 C00G 1.391(5) . ?
C009 C00N 1.398(6) . ?
C009 B00Z 1.642(6) . ?
C00A C00B 1.413(5) . ?
C00A C00V 1.531(6) . ?
C00A C00Y 1.387(6) . ?
C00B C00D 1.420(5) . ?
C00B B00Z 1.632(6) . ?
C00C H00C 0.9300 . ?
C00C C00E 1.383(5) . ?
C00D C00P 1.385(6) . ?
C00D C00Q 1.513(6) . ?
C00E H00E 0.9300 . ?
C00E C00H 1.380(5) . ?
C00F C00J 1.420(6) . ?
C00F C00M 1.429(5) . ?
C00F B00Z 1.641(6) . ?
C00G H00G 0.9300 . ?
C00G C00S 1.382(6) . ?
C00H C00K 1.394(6) . ?
C00I H00I 0.9300 . ?
C00I C00K 1.369(6) . ?
C00J C00O 1.383(6) . ?
C00J C00R 1.517(6) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00N 1.387(6) . ?
C00L C00S 1.381(6) . ?
C00M C00W 1.390(7) . ?
C00M C00X 1.513(6) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00T 1.389(7) . ?
C00P H00P 0.9300 . ?
C00P C00U 1.368(7) . ?
C00Q H00A 0.9600 . ?
C00Q H00B 0.9600 . ?
C00Q H00D 0.9600 . ?
C00R H00F 0.9600 . ?
C00R H00H 0.9600 . ?
C00R H00J 0.9600 . ?
C00S H00S 0.9300 . ?
C00T C00W 1.369(7) . ?
C00T C011 1.514(8) . ?
C00U C00Y 1.389(7) . ?
C00U C012 1.527(8) . ?
C00V H00M 0.9600 . ?
C00V H00Q 0.9600 . ?
C00V H00R 0.9600 . ?
C00W H00W 0.9300 . ?
C00X H00T 0.9600 . ?
C00X H00U 0.9600 . ?
C00X H00V 0.9600 . ?
C00Y H00Y 0.9300 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C011 H01F 0.9600 . ?
C012 H01G 0.9600 . ?
C012 H01H 0.9600 . ?
C012 H01I 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
C006 O001 C005 102.8(3) . . ?
N004 N002 B00Z 139.1(3) . . ?
C006 N002 N004 108.8(3) . . ?
C006 N002 B00Z 111.3(3) . . ?
C00H O003 C010 117.2(3) . . ?
C005 N004 N002 104.5(3) . . ?
O001 C005 C007 118.6(3) . . ?
N004 C005 O001 112.9(3) . . ?
N004 C005 C007 128.5(3) . . ?
O001 C006 C008 133.0(3) . . ?
N002 C006 O001 111.0(3) . . ?
N002 C006 C008 116.0(3) . . ?
C00C C007 C005 121.5(3) . . ?
C00C C007 C00I 118.8(4) . . ?
C00I C007 C005 119.6(3) . . ?
C009 C008 C006 106.0(3) . . ?
C00G C008 C006 128.7(4) . . ?
C00G C008 C009 125.2(4) . . ?
C008 C009 B00Z 113.6(3) . . ?
C00N C009 C008 115.1(3) . . ?
C00N C009 B00Z 131.1(3) . . ?
C00B C00A C00V 122.9(4) . . ?
C00Y C00A C00B 121.4(4) . . ?
C00Y C00A C00V 115.7(4) . . ?
C00A C00B C00D 115.4(4) . . ?
C00A C00B B00Z 125.3(3) . . ?
C00D C00B B00Z 119.2(3) . . ?
C007 C00C H00C 119.5 . . ?
C00E C00C C007 121.1(4) . . ?
C00E C00C H00C 119.5 . . ?
C00B C00D C00Q 122.7(4) . . ?
C00P C00D C00B 121.0(4) . . ?
C00P C00D C00Q 116.4(4) . . ?
C00C C00E H00E 120.1 . . ?
C00H C00E C00C 119.8(3) . . ?
C00H C00E H00E 120.1 . . ?
C00J C00F C00M 115.5(4) . . ?
C00J C00F B00Z 118.3(3) . . ?
C00M C00F B00Z 126.1(4) . . ?
C008 C00G H00G 121.3 . . ?
C00S C00G C008 117.4(4) . . ?
C00S C00G H00G 121.3 . . ?
O003 C00H C00E 125.1(4) . . ?
O003 C00H C00K 115.5(4) . . ?
C00E C00H C00K 119.4(4) . . ?
C007 C00I H00I 119.9 . . ?
C00K C00I C007 120.3(4) . . ?
C00K C00I H00I 119.9 . . ?
C00F C00J C00R 122.8(4) . . ?
C00O C00J C00F 121.5(4) . . ?
C00O C00J C00R 115.7(4) . . ?
C00H C00K H00K 119.7 . . ?
C00I C00K C00H 120.6(4) . . ?
C00I C00K H00K 119.7 . . ?
C00N C00L H00L 118.9 . . ?
C00S C00L H00L 118.9 . . ?
C00S C00L C00N 122.1(4) . . ?
C00F C00M C00X 123.7(4) . . ?
C00W C00M C00F 120.0(4) . . ?
C00W C00M C00X 116.3(4) . . ?
C009 C00N H00N 119.6 . . ?
C00L C00N C009 120.7(4) . . ?
C00L C00N H00N 119.6 . . ?
C00J C00O H00O 118.6 . . ?
C00J C00O C00T 122.8(4) . . ?
C00T C00O H00O 118.6 . . ?
C00D C00P H00P 118.3 . . ?
C00U C00P C00D 123.4(4) . . ?
C00U C00P H00P 118.3 . . ?
C00D C00Q H00A 109.5 . . ?
C00D C00Q H00B 109.5 . . ?
C00D C00Q H00D 109.5 . . ?
H00A C00Q H00B 109.5 . . ?
H00A C00Q H00D 109.5 . . ?
H00B C00Q H00D 109.5 . . ?
C00J C00R H00F 109.5 . . ?
C00J C00R H00H 109.5 . . ?
C00J C00R H00J 109.5 . . ?
H00F C00R H00H 109.5 . . ?
H00F C00R H00J 109.5 . . ?
H00H C00R H00J 109.5 . . ?
C00G C00S H00S 120.2 . . ?
C00L C00S C00G 119.5(4) . . ?
C00L C00S H00S 120.2 . . ?
C00O C00T C011 121.5(5) . . ?
C00W C00T C00O 116.0(4) . . ?
C00W C00T C011 122.6(5) . . ?
C00P C00U C00Y 116.3(4) . . ?
C00P C00U C012 122.0(5) . . ?
C00Y C00U C012 121.6(5) . . ?
C00A C00V H00M 109.5 . . ?
C00A C00V H00Q 109.5 . . ?
C00A C00V H00R 109.5 . . ?
H00M C00V H00Q 109.5 . . ?
H00M C00V H00R 109.5 . . ?
H00Q C00V H00R 109.5 . . ?
C00M C00W H00W 117.9 . . ?
C00T C00W C00M 124.2(5) . . ?
C00T C00W H00W 117.9 . . ?
C00M C00X H00T 109.5 . . ?
C00M C00X H00U 109.5 . . ?
C00M C00X H00V 109.5 . . ?
H00T C00X H00U 109.5 . . ?
H00T C00X H00V 109.5 . . ?
H00U C00X H00V 109.5 . . ?
C00A C00Y C00U 122.5(4) . . ?
C00A C00Y H00Y 118.8 . . ?
C00U C00Y H00Y 118.8 . . ?
C009 B00Z N002 92.8(3) . . ?
C00B B00Z N002 115.7(3) . . ?
C00B B00Z C009 106.4(3) . . ?
C00B B00Z C00F 117.6(3) . . ?
C00F B00Z N002 100.7(3) . . ?
C00F B00Z C009 121.1(3) . . ?
O003 C010 H01A 109.5 . . ?
O003 C010 H01B 109.5 . . ?
O003 C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00T C011 H01D 109.5 . . ?
C00T C011 H01E 109.5 . . ?
C00T C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C00U C012 H01G 109.5 . . ?
C00U C012 H01H 109.5 . . ?
C00U C012 H01I 109.5 . . ?
H01G C012 H01H 109.5 . . ?
H01G C012 H01I 109.5 . . ?
H01H C012 H01I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C005 C007 C00C -0.6(5) . . . . ?
O001 C005 C007 C00I -178.4(4) . . . . ?
O001 C006 C008 C009 176.2(4) . . . . ?
O001 C006 C008 C00G -7.0(7) . . . . ?
N002 N004 C005 O001 -0.5(4) . . . . ?
N002 N004 C005 C007 -179.7(4) . . . . ?
N002 C006 C008 C009 -3.8(5) . . . . ?
N002 C006 C008 C00G 173.0(4) . . . . ?
O003 C00H C00K C00I 178.2(4) . . . . ?
N004 N002 C006 O001 -1.9(4) . . . . ?
N004 N002 C006 C008 178.1(3) . . . . ?
N004 N002 B00Z C009 -173.6(4) . . . . ?
N004 N002 B00Z C00B 76.7(6) . . . . ?
N004 N002 B00Z C00F -51.2(5) . . . . ?
N004 C005 C007 C00C 178.6(4) . . . . ?
N004 C005 C007 C00I 0.8(6) . . . . ?
C005 O001 C006 N002 1.5(4) . . . . ?
C005 O001 C006 C008 -178.5(4) . . . . ?
C005 C007 C00C C00E -178.6(4) . . . . ?
C005 C007 C00I C00K 178.2(4) . . . . ?
C006 O001 C005 N004 -0.6(4) . . . . ?
C006 O001 C005 C007 178.8(3) . . . . ?
C006 N002 N004 C005 1.4(4) . . . . ?
C006 N002 B00Z C009 -5.0(4) . . . . ?
C006 N002 B00Z C00B -114.7(4) . . . . ?
C006 N002 B00Z C00F 117.4(3) . . . . ?
C006 C008 C009 C00N 174.9(3) . . . . ?
C006 C008 C009 B00Z -0.1(4) . . . . ?
C006 C008 C00G C00S -176.5(4) . . . . ?
C007 C00C C00E C00H 0.8(6) . . . . ?
C007 C00I C00K C00H 0.1(7) . . . . ?
C008 C009 C00N C00L 2.6(6) . . . . ?
C008 C009 B00Z N002 2.8(4) . . . . ?
C008 C009 B00Z C00B 120.6(3) . . . . ?
C008 C009 B00Z C00F -101.5(4) . . . . ?
C008 C00G C00S C00L 2.0(6) . . . . ?
C009 C008 C00G C00S -0.3(6) . . . . ?
C00A C00B C00D C00P -2.9(6) . . . . ?
C00A C00B C00D C00Q 176.8(4) . . . . ?
C00A C00B B00Z N002 18.8(5) . . . . ?
C00A C00B B00Z C009 -82.6(4) . . . . ?
C00A C00B B00Z C00F 137.8(4) . . . . ?
C00B C00A C00Y C00U -2.3(7) . . . . ?
C00B C00D C00P C00U -0.3(8) . . . . ?
C00C C007 C00I C00K 0.3(6) . . . . ?
C00C C00E C00H O003 -178.5(4) . . . . ?
C00C C00E C00H C00K -0.4(6) . . . . ?
C00D C00B B00Z N002 -166.3(3) . . . . ?
C00D C00B B00Z C009 92.2(4) . . . . ?
C00D C00B B00Z C00F -47.4(5) . . . . ?
C00D C00P C00U C00Y 2.4(8) . . . . ?
C00D C00P C00U C012 -179.6(6) . . . . ?
C00E C00H C00K C00I -0.1(7) . . . . ?
C00F C00J C00O C00T -2.6(6) . . . . ?
C00F C00M C00W C00T 0.8(7) . . . . ?
C00G C008 C009 C00N -2.0(6) . . . . ?
C00G C008 C009 B00Z -177.0(4) . . . . ?
C00I C007 C00C C00E -0.8(6) . . . . ?
C00J C00F C00M C00W -3.1(5) . . . . ?
C00J C00F C00M C00X 175.0(4) . . . . ?
C00J C00F B00Z N002 69.7(4) . . . . ?
C00J C00F B00Z C009 169.7(3) . . . . ?
C00J C00F B00Z C00B -56.9(5) . . . . ?
C00J C00O C00T C00W 0.0(7) . . . . ?
C00J C00O C00T C011 -179.1(4) . . . . ?
C00M C00F C00J C00O 4.0(5) . . . . ?
C00M C00F C00J C00R -174.1(4) . . . . ?
C00M C00F B00Z N002 -105.1(4) . . . . ?
C00M C00F B00Z C009 -5.1(6) . . . . ?
C00M C00F B00Z C00B 128.3(4) . . . . ?
C00N C009 B00Z N002 -171.2(4) . . . . ?
C00N C009 B00Z C00B -53.3(5) . . . . ?
C00N C009 B00Z C00F 84.5(5) . . . . ?
C00N C00L C00S C00G -1.4(7) . . . . ?
C00O C00T C00W C00M 0.9(7) . . . . ?
C00P C00U C00Y C00A -1.1(8) . . . . ?
C00Q C00D C00P C00U 179.9(5) . . . . ?
C00R C00J C00O C00T 175.7(4) . . . . ?
C00S C00L C00N C009 -1.0(7) . . . . ?
C00V C00A C00B C00D -173.0(4) . . . . ?
C00V C00A C00B B00Z 2.0(6) . . . . ?
C00V C00A C00Y C00U 175.1(5) . . . . ?
C00X C00M C00W C00T -177.5(4) . . . . ?
C00Y C00A C00B C00D 4.2(6) . . . . ?
C00Y C00A C00B B00Z 179.2(4) . . . . ?
B00Z N002 N004 C005 170.2(4) . . . . ?
B00Z N002 C006 O001 -174.0(3) . . . . ?
B00Z N002 C006 C008 6.0(5) . . . . ?
B00Z C009 C00N C00L 176.5(4) . . . . ?
B00Z C00B C00D C00P -178.3(4) . . . . ?
B00Z C00B C00D C00Q 1.5(6) . . . . ?
B00Z C00F C00J C00O -171.3(4) . . . . ?
B00Z C00F C00J C00R 10.5(5) . . . . ?
B00Z C00F C00M C00W 171.8(4) . . . . ?
B00Z C00F C00M C00X -10.0(6) . . . . ?
C010 O003 C00H C00E 4.0(6) . . . . ?
C010 O003 C00H C00K -174.3(4) . . . . ?
C011 C00T C00W C00M 180.0(5) . . . . ?
C012 C00U C00Y C00A -179.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.623
_oxdiff_exptl_absorpt_empirical_full_min 0.508
