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

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

data_tcd2075
_database_code_depnum_ccdc_archive 'CCDC 2517531'
loop_
_audit_author_name
_audit_author_address
'Brendan Twamley'
;TCD
Ireland
;
_audit_update_record             
;
2025-12-19 deposited with the CCDC.	2026-04-07 downloaded from the CCDC.
;
_audit_creation_date             2023-06-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H25 N O4'
_chemical_formula_sum            'C27 H25 N O4'
_chemical_formula_weight         427.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.4818(4)
_cell_length_b                   12.1507(5)
_cell_length_c                   18.8527(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.5809(11)
_cell_angle_gamma                90
_cell_volume                     2119.88(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.498
_cell_measurement_theta_min      4.807
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.817
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause, 2015) was used for absorption correction.
wR2(int) was 0.0663 before and 0.0491 after correction.
The Ratio of minimum to maximum transmission is 0.8956.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.1030
1.00 0.00 0.00 0.1000
0.00 1.00 0.00 0.1460
0.00 -1.00 0.00 0.1220
0.00 0.00 -1.00 0.0780
0.00 0.00 1.00 0.0600
-3.00 -1.00 3.00 0.1050
3.00 1.00 -3.00 0.1350
-1.00 -3.00 2.00 0.1250
3.00 3.00 1.00 0.1370
-2.00 1.00 3.00 0.1070
0.00 -2.00 -1.00 0.1240
0.00 -1.00 -3.00 0.0920

_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.156
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27705
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.486
_diffrn_reflns_theta_min         4.360
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            APEX2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 Kappa Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       APEX2
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_power             0.029795999999999996
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           49.66
_diffrn_special_details          ?
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3845
_reflns_number_total             3900
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2016)'
_computing_data_collection       'APEX 4 (Bruker, 2021)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3900
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.050
_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)+(0.0563P)²+0.7966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.0983
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.34030(9) 0.77855(6) 0.55609(4) 0.01875(19) Uani 1 1 d . . . . .
N1 N 0.74237(10) 0.44372(8) 0.48990(5) 0.0193(2) Uani 1 1 d . . . . .
H1 H 0.7412(15) 0.3753(14) 0.4761(8) 0.023 Uiso 1 1 d . U . . .
O2 O 0.64360(8) 0.86755(6) 0.33961(4) 0.01726(18) Uani 1 1 d . . . . .
C2 C 0.67377(12) 0.48780(10) 0.53968(6) 0.0188(2) Uani 1 1 d . . . . .
H2 H 0.623004 0.448133 0.569676 0.023 Uiso 1 1 calc R U . . .
O3 O 0.88755(9) 0.40404(7) 0.37697(4) 0.0233(2) Uani 1 1 d . . . . .
C3 C 0.69137(12) 0.60043(9) 0.53864(6) 0.0176(2) Uani 1 1 d . . . . .
O4 O 0.93303(9) 0.58614(7) 0.37230(4) 0.02006(19) Uani 1 1 d . . . . .
C4 C 0.64321(12) 0.70081(9) 0.57447(6) 0.0187(2) Uani 1 1 d . . . . .
H4 H 0.585417 0.681569 0.611205 0.022 Uiso 1 1 calc R U . . .
C5 C 0.55826(12) 0.76942(9) 0.51218(6) 0.0165(2) Uani 1 1 d . . . . .
C6 C 0.41967(12) 0.80489(9) 0.50457(6) 0.0163(2) Uani 1 1 d . . . . .
C7 C 0.34538(12) 0.85898(9) 0.43944(6) 0.0156(2) Uani 1 1 d . . . . .
C8 C 0.19980(12) 0.88931(9) 0.42785(6) 0.0169(2) Uani 1 1 d . . . . .
H8 H 0.149992 0.880926 0.466124 0.020 Uiso 1 1 calc R U . . .
C9 C 0.12615(12) 0.93172(9) 0.36107(6) 0.0170(2) Uani 1 1 d . . . . .
C10 C -0.02445(12) 0.95772(10) 0.34669(7) 0.0205(2) Uani 1 1 d . . . . .
H10 H -0.075859 0.951191 0.384475 0.025 Uiso 1 1 calc R U . . .
C11 C -0.09515(12) 0.99174(10) 0.27946(7) 0.0238(3) Uani 1 1 d . . . . .
H11 H -0.195301 1.008505 0.270911 0.029 Uiso 1 1 calc R U . . .
C12 C -0.02091(13) 1.00245(10) 0.22201(7) 0.0230(3) Uani 1 1 d . . . . .
H12 H -0.071907 1.024973 0.175169 0.028 Uiso 1 1 calc R U . . .
C13 C 0.12321(12) 0.98052(10) 0.23390(6) 0.0197(2) Uani 1 1 d . . . . .
H13 H 0.172328 0.989314 0.195399 0.024 Uiso 1 1 calc R U . . .
C14 C 0.20130(12) 0.94454(9) 0.30339(6) 0.0169(2) Uani 1 1 d . . . . .
C15 C 0.34811(12) 0.91778(9) 0.31597(6) 0.0167(2) Uani 1 1 d . . . . .
H15 H 0.398698 0.928487 0.278212 0.020 Uiso 1 1 calc R U . . .
C16 C 0.42193(12) 0.87584(9) 0.38240(6) 0.0155(2) Uani 1 1 d . . . . .
C17 C 0.57127(12) 0.84352(9) 0.39417(6) 0.0154(2) Uani 1 1 d . . . . .
C18 C 0.63705(12) 0.79162(9) 0.45637(6) 0.0160(2) Uani 1 1 d . . . . .
C19 C 0.79050(11) 0.74576(9) 0.47381(6) 0.0169(2) Uani 1 1 d . . . . .
H19 H 0.843842 0.760693 0.434536 0.020 Uiso 1 1 calc R U . . .
C20 C 0.77127(11) 0.62485(9) 0.48585(6) 0.0168(2) Uani 1 1 d . . . . .
C21 C 0.80260(12) 0.52626(9) 0.45593(6) 0.0172(2) Uani 1 1 d . . . . .
C22 C 0.78264(13) 0.76720(10) 0.60790(6) 0.0225(3) Uani 1 1 d . . . . .
H22A H 0.756006 0.836060 0.629816 0.027 Uiso 1 1 calc R U . . .
H22B H 0.844658 0.723283 0.646784 0.027 Uiso 1 1 calc R U . . .
C23 C 0.86743(12) 0.79523(10) 0.54855(6) 0.0211(3) Uani 1 1 d . . . . .
H23A H 0.966653 0.765239 0.562841 0.025 Uiso 1 1 calc R U . . .
H23B H 0.874530 0.876123 0.544139 0.025 Uiso 1 1 calc R U . . .
C24 C 0.34183(15) 0.86108(11) 0.61037(7) 0.0282(3) Uani 1 1 d . . . . .
H24A H 0.304334 0.930307 0.586963 0.042 Uiso 1 1 calc R U . . .
H24B H 0.441109 0.872113 0.637883 0.042 Uiso 1 1 calc R U . . .
H24C H 0.281090 0.837354 0.643462 0.042 Uiso 1 1 calc R U . . .
C25 C 0.64423(13) 0.77753(10) 0.28994(6) 0.0212(3) Uani 1 1 d . . . . .
H25A H 0.681050 0.803236 0.248140 0.032 Uiso 1 1 calc R U . . .
H25B H 0.545620 0.749615 0.273204 0.032 Uiso 1 1 calc R U . . .
H25C H 0.706462 0.718507 0.314705 0.032 Uiso 1 1 calc R U . . .
C26 C 0.87743(12) 0.49690(9) 0.39897(6) 0.0180(2) Uani 1 1 d . . . . .
C27 C 1.01242(12) 0.56233(10) 0.31647(6) 0.0202(2) Uani 1 1 d . . . . .
H27A H 0.946218 0.533344 0.272444 0.024 Uiso 1 1 calc R U . . .
H27B H 1.087859 0.506405 0.334082 0.024 Uiso 1 1 calc R U . . .
C28 C 1.08063(13) 0.66791(10) 0.29909(7) 0.0251(3) Uani 1 1 d . . . . .
H28A H 1.133714 0.654530 0.260764 0.038 Uiso 1 1 calc R U . . .
H28B H 1.147440 0.695000 0.342766 0.038 Uiso 1 1 calc R U . . .
H28C H 1.005150 0.722961 0.282429 0.038 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 C6 1.3895(13) . ?
O1 C24 1.4306(14) . ?
N1 H1 0.870(16) . ?
N1 C2 1.3625(15) . ?
N1 C21 1.3789(15) . ?
O2 C17 1.3859(13) . ?
O2 C25 1.4407(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.3793(17) . ?
O3 C26 1.2132(14) . ?
C3 C4 1.5121(15) . ?
C3 C20 1.4076(16) . ?
O4 C26 1.3498(14) . ?
O4 C27 1.4503(13) . ?
C4 H4 1.0000 . ?
C4 C5 1.5201(15) . ?
C4 C22 1.5598(16) . ?
C5 C6 1.3605(16) . ?
C5 C18 1.4424(15) . ?
C6 C7 1.4349(16) . ?
C7 C8 1.3991(15) . ?
C7 C16 1.4370(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.3983(16) . ?
C9 C10 1.4296(15) . ?
C9 C14 1.4326(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.3626(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.4206(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.3620(16) . ?
C13 H13 0.9500 . ?
C13 C14 1.4259(16) . ?
C14 C15 1.3985(16) . ?
C15 H15 0.9500 . ?
C15 C16 1.3915(16) . ?
C16 C17 1.4394(15) . ?
C17 C18 1.3576(16) . ?
C18 C19 1.5255(15) . ?
C19 H19 1.0000 . ?
C19 C20 1.5037(16) . ?
C19 C23 1.5592(15) . ?
C20 C21 1.3837(16) . ?
C21 C26 1.4545(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.5512(17) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.5045(17) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
C6 O1 C24 114.58(9) . . ?
C2 N1 H1 127.2(9) . . ?
C2 N1 C21 110.01(10) . . ?
C21 N1 H1 122.3(9) . . ?
C17 O2 C25 113.27(8) . . ?
N1 C2 H2 126.2 . . ?
N1 C2 C3 107.63(10) . . ?
C3 C2 H2 126.2 . . ?
C2 C3 C4 138.14(11) . . ?
C2 C3 C20 107.73(10) . . ?
C20 C3 C4 114.03(10) . . ?
C26 O4 C27 114.63(9) . . ?
C3 C4 H4 112.7 . . ?
C3 C4 C5 104.96(9) . . ?
C3 C4 C22 106.61(9) . . ?
C5 C4 H4 112.7 . . ?
C5 C4 C22 106.76(9) . . ?
C22 C4 H4 112.7 . . ?
C6 C5 C4 126.32(10) . . ?
C6 C5 C18 120.37(10) . . ?
C18 C5 C4 113.24(9) . . ?
O1 C6 C7 117.65(9) . . ?
C5 C6 O1 120.73(10) . . ?
C5 C6 C7 121.21(10) . . ?
C6 C7 C16 118.15(10) . . ?
C8 C7 C6 122.55(10) . . ?
C8 C7 C16 119.18(10) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.33(10) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C10 122.31(10) . . ?
C8 C9 C14 119.35(10) . . ?
C10 C9 C14 118.26(10) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.81(11) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.79(10) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.17(11) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.86(11) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C9 119.09(10) . . ?
C15 C14 C9 119.16(10) . . ?
C15 C14 C13 121.71(10) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.65(10) . . ?
C16 C15 H15 119.2 . . ?
C7 C16 C17 119.08(10) . . ?
C15 C16 C7 119.25(10) . . ?
C15 C16 C17 121.58(10) . . ?
O2 C17 C16 117.22(9) . . ?
C18 C17 O2 122.03(10) . . ?
C18 C17 C16 120.75(10) . . ?
C5 C18 C19 113.31(9) . . ?
C17 C18 C5 120.23(10) . . ?
C17 C18 C19 126.37(10) . . ?
C18 C19 H19 112.7 . . ?
C18 C19 C23 106.88(9) . . ?
C20 C19 C18 104.37(9) . . ?
C20 C19 H19 112.7 . . ?
C20 C19 C23 106.76(9) . . ?
C23 C19 H19 112.7 . . ?
C3 C20 C19 114.48(10) . . ?
C21 C20 C3 107.59(10) . . ?
C21 C20 C19 137.77(10) . . ?
N1 C21 C20 107.03(10) . . ?
N1 C21 C26 118.85(10) . . ?
C20 C21 C26 134.10(11) . . ?
C4 C22 H22A 109.6 . . ?
C4 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 C4 110.42(9) . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C22 C23 C19 110.69(9) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
O1 C24 H24A 109.5 . . ?
O1 C24 H24B 109.5 . . ?
O1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C25 H25A 109.5 . . ?
O2 C25 H25B 109.5 . . ?
O2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 C26 O4 123.59(11) . . ?
O3 C26 C21 124.63(11) . . ?
O4 C26 C21 111.77(9) . . ?
O4 C27 H27A 110.2 . . ?
O4 C27 H27B 110.2 . . ?
O4 C27 C28 107.68(9) . . ?
H27A C27 H27B 108.5 . . ?
C28 C27 H27A 110.2 . . ?
C28 C27 H27B 110.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O1 0.870(16) 2.063(16) 2.8921(13) 158.9(13) 3_666 yes
C23 H23A O3 0.99 2.60 3.4367(14) 143 3_766 yes
C24 H24A O2 0.98 2.81 3.4240(15) 121 3_676 yes
C25 H25A O3 0.98 2.61 3.4558(14) 145 2_655 yes

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 C6 C7 C8 2.59(16) . . . . ?
O1 C6 C7 C16 -173.33(9) . . . . ?
N1 C2 C3 C4 176.74(12) . . . . ?
N1 C2 C3 C20 0.85(12) . . . . ?
N1 C21 C26 O3 2.39(16) . . . . ?
N1 C21 C26 O4 -178.59(9) . . . . ?
O2 C17 C18 C5 179.21(9) . . . . ?
O2 C17 C18 C19 -4.52(17) . . . . ?
C2 N1 C21 C20 0.38(12) . . . . ?
C2 N1 C21 C26 -178.13(9) . . . . ?
C2 C3 C4 C5 -119.50(14) . . . . ?
C2 C3 C4 C22 127.47(14) . . . . ?
C2 C3 C20 C19 175.59(9) . . . . ?
C2 C3 C20 C21 -0.62(12) . . . . ?
C3 C4 C5 C6 123.90(12) . . . . ?
C3 C4 C5 C18 -53.21(12) . . . . ?
C3 C4 C22 C23 56.23(11) . . . . ?
C3 C20 C21 N1 0.16(12) . . . . ?
C3 C20 C21 C26 178.34(11) . . . . ?
C4 C3 C20 C19 -1.40(13) . . . . ?
C4 C3 C20 C21 -177.62(9) . . . . ?
C4 C5 C6 O1 -0.57(17) . . . . ?
C4 C5 C6 C7 -173.07(10) . . . . ?
C4 C5 C18 C17 174.14(10) . . . . ?
C4 C5 C18 C19 -2.59(13) . . . . ?
C4 C22 C23 C19 -1.68(12) . . . . ?
C5 C4 C22 C23 -55.55(12) . . . . ?
C5 C6 C7 C8 175.31(10) . . . . ?
C5 C6 C7 C16 -0.61(16) . . . . ?
C5 C18 C19 C20 56.57(11) . . . . ?
C5 C18 C19 C23 -56.31(12) . . . . ?
C6 C5 C18 C17 -3.16(16) . . . . ?
C6 C5 C18 C19 -179.89(10) . . . . ?
C6 C7 C8 C9 -173.43(10) . . . . ?
C6 C7 C16 C15 173.48(10) . . . . ?
C6 C7 C16 C17 -3.30(15) . . . . ?
C7 C8 C9 C10 176.56(10) . . . . ?
C7 C8 C9 C14 -0.10(16) . . . . ?
C7 C16 C17 O2 -176.02(9) . . . . ?
C7 C16 C17 C18 4.03(16) . . . . ?
C8 C7 C16 C15 -2.58(16) . . . . ?
C8 C7 C16 C17 -179.35(10) . . . . ?
C8 C9 C10 C11 -175.44(11) . . . . ?
C8 C9 C14 C13 175.65(10) . . . . ?
C8 C9 C14 C15 -2.13(16) . . . . ?
C9 C10 C11 C12 -0.13(18) . . . . ?
C9 C14 C15 C16 1.99(16) . . . . ?
C10 C9 C14 C13 -1.15(16) . . . . ?
C10 C9 C14 C15 -178.92(10) . . . . ?
C10 C11 C12 C13 -1.14(19) . . . . ?
C11 C12 C13 C14 1.24(18) . . . . ?
C12 C13 C14 C9 -0.08(17) . . . . ?
C12 C13 C14 C15 177.64(11) . . . . ?
C13 C14 C15 C16 -175.73(10) . . . . ?
C14 C9 C10 C11 1.25(17) . . . . ?
C14 C15 C16 C7 0.36(16) . . . . ?
C14 C15 C16 C17 177.05(10) . . . . ?
C15 C16 C17 O2 7.29(15) . . . . ?
C15 C16 C17 C18 -172.66(10) . . . . ?
C16 C7 C8 C9 2.45(16) . . . . ?
C16 C17 C18 C5 -0.84(16) . . . . ?
C16 C17 C18 C19 175.43(10) . . . . ?
C17 C18 C19 C20 -119.92(12) . . . . ?
C17 C18 C19 C23 127.20(11) . . . . ?
C18 C5 C6 O1 176.35(9) . . . . ?
C18 C5 C6 C7 3.86(16) . . . . ?
C18 C19 C20 C3 -54.78(12) . . . . ?
C18 C19 C20 C21 119.85(14) . . . . ?
C18 C19 C23 C22 57.06(12) . . . . ?
C19 C20 C21 N1 -174.72(12) . . . . ?
C19 C20 C21 C26 3.5(2) . . . . ?
C20 C3 C4 C5 56.21(12) . . . . ?
C20 C3 C4 C22 -56.81(12) . . . . ?
C20 C19 C23 C22 -54.18(12) . . . . ?
C20 C21 C26 O3 -175.62(12) . . . . ?
C20 C21 C26 O4 3.40(17) . . . . ?
C21 N1 C2 C3 -0.77(12) . . . . ?
C22 C4 C5 C6 -123.18(12) . . . . ?
C22 C4 C5 C18 59.71(12) . . . . ?
C23 C19 C20 C3 58.19(12) . . . . ?
C23 C19 C20 C21 -127.18(14) . . . . ?
C24 O1 C6 C5 95.50(13) . . . . ?
C24 O1 C6 C7 -91.75(12) . . . . ?
C25 O2 C17 C16 -94.88(11) . . . . ?
C25 O2 C17 C18 85.07(12) . . . . ?
C26 O4 C27 C28 -173.66(9) . . . . ?
C27 O4 C26 O3 -2.47(15) . . . . ?
C27 O4 C26 C21 178.50(8) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted in oil on a MiTeGen microloop'
_olex2_submission_original_sample_id 'MK anth'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_tcd2087
_database_code_depnum_ccdc_archive 'CCDC 2517532'
loop_
_audit_author_name
_audit_author_address
'Brendan Twamley'
;TCD
Ireland
;
_audit_update_record             
;
2025-12-19 deposited with the CCDC.	2026-04-07 downloaded from the CCDC.
;
_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H35 B F2 N2 O4, C H4 O'
_chemical_formula_sum            'C37 H39 B F2 N2 O5'
_chemical_formula_weight         640.51
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   12.0547(6)
_cell_length_b                   16.3741(8)
_cell_length_c                   8.2479(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.033(2)
_cell_angle_gamma                90
_cell_volume                     1621.73(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9561
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.252
_cell_measurement_theta_min      2.487
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause, 2015) was used for absorption correction.
wR2(int) was 0.0735 before and 0.0673 after correction.
The Ratio of minimum to maximum transmission is 0.9450.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             676
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -2.00 -2.00 0.1650
0.00 0.00 -1.00 0.1660
0.00 1.00 -1.00 0.1660
0.00 -1.00 -1.00 0.1610
-1.00 -2.00 -1.00 0.1210
1.00 0.00 0.00 0.0340
-1.00 0.00 0.00 0.0040
0.00 -1.00 0.00 0.0720
0.00 1.00 0.00 0.0990
0.00 0.00 1.00 0.1600
0.00 -1.00 1.00 0.1340
0.00 1.00 1.00 0.1520
0.00 -2.00 1.00 0.1190

_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.068
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            48249
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.345
_diffrn_reflns_theta_min         2.103
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 5.12
_diffrn_detector_type            'Bruker PHOTON 50'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_detector       'Bruker PHOTON 50'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_source_voltage           50.0
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.985
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                6188
_reflns_number_total             7277
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX 3 (Bruker, 2017) '
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 2592 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(4)
_refine_ls_extinction_coef       0.015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7277
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.085
_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)+(0.0548P)²+1.0494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1260
_refine_special_details          
'Donor hydrogen atom on the methanol located and refined with geometric restraints (DFIX). The molecule crystallizes in the Polar Space Group, Pc. The chirality at C16, is shown as S;C31, R. The absolute structure determination is unknown (insufficient information) in this all light atom structure using Mo radiation.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O43-H43
 0.9 with sigma of 0.01
3.a Ternary CH refined with riding coordinates:
 C16(H16), C31(H31)
3.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C32(H32A,H32B), C33(H33A,H33B), C41(H41A,H41B)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27)
3.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.1901(4) 0.5916(3) 0.7858(5) 0.0143(8) Uani 1 1 d . . . . .
F1 F 0.12443(18) 0.60802(13) 0.9113(3) 0.0184(5) Uani 1 1 d . . . . .
N1 N 0.2374(2) 0.50207(19) 0.8078(4) 0.0150(7) Uani 1 1 d . . . . .
C2 C 0.1801(3) 0.4324(2) 0.8027(5) 0.0167(8) Uani 1 1 d . . . . .
F2 F 0.12735(19) 0.59533(14) 0.6377(3) 0.0197(5) Uani 1 1 d . . . . .
C3 C 0.2533(3) 0.3640(2) 0.8325(5) 0.0175(8) Uani 1 1 d . . . . .
C4 C 0.3587(3) 0.3943(2) 0.8558(5) 0.0172(8) Uani 1 1 d . . . . .
C5 C 0.3504(3) 0.4816(2) 0.8410(5) 0.0163(8) Uani 1 1 d . . . . .
C6 C 0.4284(3) 0.5406(2) 0.8540(5) 0.0169(8) Uani 1 1 d . . . . .
H6 H 0.503909 0.525938 0.882071 0.020 Uiso 1 1 calc R U . . .
C7 C 0.4012(3) 0.6237(2) 0.8272(4) 0.0159(8) Uani 1 1 d . . . . .
C8 C 0.4722(3) 0.6908(2) 0.8282(5) 0.0165(8) Uani 1 1 d . . . . .
C9 C 0.4076(3) 0.7596(2) 0.7917(4) 0.0157(8) Uani 1 1 d . . . . .
C10 C 0.2962(3) 0.7339(2) 0.7683(4) 0.0150(7) Uani 1 1 d . . . . .
N11 N 0.2928(3) 0.65013(19) 0.7917(4) 0.0142(6) Uani 1 1 d . . . . .
C12 C 0.0565(3) 0.4291(2) 0.7730(5) 0.0201(8) Uani 1 1 d . . . . .
H12A H 0.035863 0.409189 0.662420 0.030 Uiso 1 1 calc R U . . .
H12B H 0.025601 0.483896 0.785312 0.030 Uiso 1 1 calc R U . . .
H12C H 0.026659 0.392055 0.851793 0.030 Uiso 1 1 calc R U . . .
C13 C 0.2197(3) 0.2760(2) 0.8309(5) 0.0199(8) Uani 1 1 d . . . . .
H13A H 0.141925 0.271678 0.859749 0.024 Uiso 1 1 calc R U . . .
H13B H 0.267810 0.246149 0.914512 0.024 Uiso 1 1 calc R U . . .
C14 C 0.2287(4) 0.2363(2) 0.6665(5) 0.0247(9) Uani 1 1 d . . . . .
H14A H 0.209105 0.178323 0.672587 0.037 Uiso 1 1 calc R U . . .
H14B H 0.305194 0.241454 0.636243 0.037 Uiso 1 1 calc R U . . .
H14C H 0.177598 0.263333 0.584516 0.037 Uiso 1 1 calc R U . . .
C15 C 0.4660(3) 0.3496(3) 0.8900(6) 0.0241(9) Uani 1 1 d . . . . .
H15A H 0.505034 0.347211 0.790806 0.036 Uiso 1 1 calc R U . . .
H15B H 0.450957 0.293967 0.926265 0.036 Uiso 1 1 calc R U . . .
H15C H 0.512457 0.378135 0.975502 0.036 Uiso 1 1 calc R U . . .
C16 C 0.5947(3) 0.7050(2) 0.8579(5) 0.0175(8) Uani 1 1 d . . . . .
H16 H 0.637932 0.653374 0.878569 0.021 Uiso 1 1 calc R U . . .
C17 C 0.6285(3) 0.7516(2) 0.7128(5) 0.0157(8) Uani 1 1 d . . . . .
C18 C 0.7115(3) 0.7313(2) 0.6172(5) 0.0157(8) Uani 1 1 d . . . . .
C19 C 0.7379(3) 0.7829(2) 0.4857(5) 0.0161(7) Uani 1 1 d . . . . .
C20 C 0.8218(3) 0.7633(2) 0.3857(5) 0.0181(8) Uani 1 1 d . . . . .
H20 H 0.862354 0.713919 0.404083 0.022 Uiso 1 1 calc R U . . .
C21 C 0.8472(3) 0.8149(2) 0.2591(5) 0.0172(8) Uani 1 1 d . . . . .
C22 C 0.9276(3) 0.7936(3) 0.1483(5) 0.0213(8) Uani 1 1 d . . . . .
H22 H 0.969277 0.744638 0.164882 0.026 Uiso 1 1 calc R U . . .
C23 C 0.9450(4) 0.8425(3) 0.0198(5) 0.0248(9) Uani 1 1 d . . . . .
H23 H 0.996926 0.826388 -0.054385 0.030 Uiso 1 1 calc R U . . .
C24 C 0.8863(4) 0.9174(3) -0.0049(5) 0.0239(9) Uani 1 1 d . . . . .
H24 H 0.900125 0.951384 -0.094327 0.029 Uiso 1 1 calc R U . . .
C25 C 0.8104(3) 0.9408(2) 0.0993(5) 0.0208(9) Uani 1 1 d . . . . .
H25 H 0.772882 0.991547 0.083082 0.025 Uiso 1 1 calc R U . . .
C26 C 0.7867(3) 0.8898(2) 0.2325(5) 0.0162(8) Uani 1 1 d . . . . .
C27 C 0.7022(3) 0.9091(2) 0.3315(5) 0.0173(8) Uani 1 1 d . . . . .
H27 H 0.661900 0.958618 0.313281 0.021 Uiso 1 1 calc R U . . .
C28 C 0.6759(3) 0.8574(2) 0.4560(5) 0.0164(8) Uani 1 1 d . . . . .
C29 C 0.5876(3) 0.8752(2) 0.5569(5) 0.0168(8) Uani 1 1 d . . . . .
C30 C 0.5644(3) 0.8245(2) 0.6788(5) 0.0162(8) Uani 1 1 d . . . . .
C31 C 0.4739(3) 0.8377(2) 0.7934(5) 0.0163(8) Uani 1 1 d . . . . .
H31 H 0.426916 0.886790 0.764757 0.020 Uiso 1 1 calc R U . . .
C32 C 0.5359(3) 0.8428(2) 0.9668(5) 0.0196(8) Uani 1 1 d . . . . .
H32A H 0.582292 0.892770 0.975551 0.024 Uiso 1 1 calc R U . . .
H32B H 0.480781 0.846370 1.048748 0.024 Uiso 1 1 calc R U . . .
C33 C 0.6107(3) 0.7667(2) 1.0018(5) 0.0196(8) Uani 1 1 d . . . . .
H33A H 0.591343 0.740043 1.103248 0.024 Uiso 1 1 calc R U . . .
H33B H 0.689746 0.783750 1.017271 0.024 Uiso 1 1 calc R U . . .
O34 O 0.7678(2) 0.65771(16) 0.6397(3) 0.0190(6) Uani 1 1 d . . . . .
C35 C 0.8673(3) 0.6627(3) 0.7485(6) 0.0284(10) Uani 1 1 d . . . . .
H35A H 0.847995 0.678288 0.857214 0.043 Uiso 1 1 calc R U . . .
H35B H 0.917337 0.703813 0.708348 0.043 Uiso 1 1 calc R U . . .
H35C H 0.904642 0.609490 0.754062 0.043 Uiso 1 1 calc R U . . .
O36 O 0.5296(2) 0.94794(16) 0.5298(3) 0.0185(6) Uani 1 1 d . . . . .
C37 C 0.4336(4) 0.9382(3) 0.4159(6) 0.0261(9) Uani 1 1 d . . . . .
H37A H 0.384040 0.897030 0.456601 0.039 Uiso 1 1 calc R U . . .
H37B H 0.457137 0.920632 0.310649 0.039 Uiso 1 1 calc R U . . .
H37C H 0.394072 0.990431 0.402642 0.039 Uiso 1 1 calc R U . . .
C38 C 0.1966(3) 0.7832(2) 0.7303(5) 0.0166(8) Uani 1 1 d . . . . .
O39 O 0.1023(2) 0.75993(18) 0.7261(4) 0.0278(7) Uani 1 1 d . . . . .
O40 O 0.2238(2) 0.86183(16) 0.6990(4) 0.0221(6) Uani 1 1 d . . . . .
C41 C 0.1295(4) 0.9152(3) 0.6542(6) 0.0281(10) Uani 1 1 d . . . . .
H41A H 0.072393 0.908932 0.732529 0.034 Uiso 1 1 calc R U . . .
H41B H 0.095398 0.901040 0.544263 0.034 Uiso 1 1 calc R U . . .
C42 C 0.1712(5) 1.0008(3) 0.6563(7) 0.0407(13) Uani 1 1 d . . . . .
H42A H 0.206464 1.013767 0.764789 0.061 Uiso 1 1 calc R U . . .
H42B H 0.108724 1.038161 0.629568 0.061 Uiso 1 1 calc R U . . .
H42C H 0.225786 1.006837 0.575781 0.061 Uiso 1 1 calc R U . . .
O43 O 0.6663(4) 0.4991(3) 0.5987(7) 0.0692(15) Uani 1 1 d D . . . .
H43 H 0.704(5) 0.547(2) 0.612(10) 0.07(2) Uiso 1 1 d D . . . .
C44 C 0.7388(5) 0.4467(3) 0.6849(9) 0.0533(16) Uani 1 1 d . . . . .
H44A H 0.752258 0.465930 0.797428 0.080 Uiso 1 1 calc R U . . .
H44B H 0.809399 0.444998 0.634462 0.080 Uiso 1 1 calc R U . . .
H44C H 0.706317 0.391796 0.684238 0.080 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
B1 F1 1.384(5) . ?
B1 N1 1.578(5) . ?
B1 F2 1.380(5) . ?
B1 N11 1.562(5) . ?
N1 C2 1.332(5) . ?
N1 C5 1.407(5) . ?
C2 C3 1.434(6) . ?
C2 C12 1.489(5) . ?
C3 C4 1.362(6) . ?
C3 C13 1.497(5) . ?
C4 C5 1.438(5) . ?
C4 C15 1.491(6) . ?
C5 C6 1.345(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.412(5) . ?
C7 C8 1.393(5) . ?
C7 N11 1.384(5) . ?
C8 C9 1.388(5) . ?
C8 C16 1.494(5) . ?
C9 C10 1.404(5) . ?
C9 C31 1.507(5) . ?
C10 N11 1.386(5) . ?
C10 C38 1.458(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.516(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.505(6) . ?
C16 C33 1.558(6) . ?
C17 C18 1.368(5) . ?
C17 C30 1.437(5) . ?
C18 C19 1.433(5) . ?
C18 O34 1.387(5) . ?
C19 C20 1.397(5) . ?
C19 C28 1.441(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(6) . ?
C21 C22 1.432(6) . ?
C21 C26 1.432(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.359(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.422(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.364(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.429(5) . ?
C26 C27 1.397(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(5) . ?
C28 C29 1.438(5) . ?
C29 C30 1.352(5) . ?
C29 O36 1.389(5) . ?
C30 C31 1.520(5) . ?
C31 H31 1.0000 . ?
C31 C32 1.556(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.551(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
O34 C35 1.436(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O36 C37 1.434(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 O39 1.197(5) . ?
C38 O40 1.359(5) . ?
O40 C41 1.456(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.488(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O43 H43 0.907(15) . ?
O43 C44 1.377(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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
F1 B1 N1 108.6(3) . . ?
F1 B1 N11 111.2(3) . . ?
F2 B1 F1 110.4(3) . . ?
F2 B1 N1 107.9(3) . . ?
F2 B1 N11 111.8(3) . . ?
N11 B1 N1 106.8(3) . . ?
C2 N1 B1 127.7(3) . . ?
C2 N1 C5 107.0(3) . . ?
C5 N1 B1 125.3(3) . . ?
N1 C2 C3 110.7(3) . . ?
N1 C2 C12 123.0(3) . . ?
C3 C2 C12 126.3(3) . . ?
C2 C3 C13 126.0(4) . . ?
C4 C3 C2 107.1(3) . . ?
C4 C3 C13 126.8(4) . . ?
C3 C4 C5 107.0(4) . . ?
C3 C4 C15 129.2(4) . . ?
C5 C4 C15 123.9(4) . . ?
N1 C5 C4 108.2(3) . . ?
C6 C5 N1 120.2(3) . . ?
C6 C5 C4 131.6(4) . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.9(4) . . ?
C7 C6 H6 119.1 . . ?
C8 C7 C6 128.7(4) . . ?
N11 C7 C6 122.5(3) . . ?
N11 C7 C8 108.8(3) . . ?
C7 C8 C16 136.2(4) . . ?
C9 C8 C7 107.9(3) . . ?
C9 C8 C16 115.9(3) . . ?
C8 C9 C10 107.3(3) . . ?
C8 C9 C31 113.5(3) . . ?
C10 C9 C31 139.1(4) . . ?
C9 C10 C38 128.5(3) . . ?
N11 C10 C9 108.5(3) . . ?
N11 C10 C38 123.0(3) . . ?
C7 N11 B1 123.1(3) . . ?
C7 N11 C10 107.5(3) . . ?
C10 N11 B1 129.5(3) . . ?
C2 C12 H12A 109.5 . . ?
C2 C12 H12B 109.5 . . ?
C2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C13 H13A 109.1 . . ?
C3 C13 H13B 109.1 . . ?
C3 C13 C14 112.4(3) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C15 H15A 109.5 . . ?
C4 C15 H15B 109.5 . . ?
C4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C16 H16 113.0 . . ?
C8 C16 C17 106.3(3) . . ?
C8 C16 C33 106.3(3) . . ?
C17 C16 H16 113.0 . . ?
C17 C16 C33 104.6(3) . . ?
C33 C16 H16 113.0 . . ?
C18 C17 C16 126.7(3) . . ?
C18 C17 C30 119.8(4) . . ?
C30 C17 C16 113.4(3) . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 O34 120.5(3) . . ?
O34 C18 C19 118.4(3) . . ?
C18 C19 C28 118.8(3) . . ?
C20 C19 C18 122.2(3) . . ?
C20 C19 C28 119.0(3) . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.3(4) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C22 122.3(4) . . ?
C20 C21 C26 119.3(3) . . ?
C22 C21 C26 118.3(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.9(4) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.7(4) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.7(4) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 119.0(3) . . ?
C27 C26 C21 119.5(3) . . ?
C27 C26 C25 121.5(4) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.3(4) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C19 119.6(4) . . ?
C27 C28 C29 122.2(3) . . ?
C29 C28 C19 118.2(3) . . ?
C30 C29 C28 121.2(3) . . ?
C30 C29 O36 120.8(3) . . ?
O36 C29 C28 117.9(3) . . ?
C17 C30 C31 113.6(3) . . ?
C29 C30 C17 120.8(4) . . ?
C29 C30 C31 125.6(4) . . ?
C9 C31 C30 106.4(3) . . ?
C9 C31 H31 113.0 . . ?
C9 C31 C32 105.4(3) . . ?
C30 C31 H31 113.0 . . ?
C30 C31 C32 105.5(3) . . ?
C32 C31 H31 113.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 C31 110.6(3) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C16 C33 H33A 109.6 . . ?
C16 C33 H33B 109.6 . . ?
C32 C33 C16 110.4(3) . . ?
C32 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C18 O34 C35 114.0(3) . . ?
O34 C35 H35A 109.5 . . ?
O34 C35 H35B 109.5 . . ?
O34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 O36 C37 112.1(3) . . ?
O36 C37 H37A 109.5 . . ?
O36 C37 H37B 109.5 . . ?
O36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O39 C38 C10 126.3(4) . . ?
O39 C38 O40 122.8(4) . . ?
O40 C38 C10 111.0(3) . . ?
C38 O40 C41 114.9(3) . . ?
O40 C41 H41A 110.1 . . ?
O40 C41 H41B 110.1 . . ?
O40 C41 C42 107.9(4) . . ?
H41A C41 H41B 108.4 . . ?
C42 C41 H41A 110.1 . . ?
C42 C41 H41B 110.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 O43 H43 101(5) . . ?
O43 C44 H44A 109.5 . . ?
O43 C44 H44B 109.5 . . ?
O43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C12 H12A F1 0.98 2.43 3.220(5) 138 2_564 yes
C12 H12B F1 0.98 2.53 3.223(5) 127 . yes
C35 H35B O39 0.98 2.40 3.268(5) 147 1_655 yes
O43 H43 O34 0.907(15) 1.976(18) 2.878(5) 173(7) . yes

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
B1 N1 C2 C3 -178.5(3) . . . . ?
B1 N1 C2 C12 0.3(6) . . . . ?
B1 N1 C5 C4 178.7(3) . . . . ?
B1 N1 C5 C6 -0.9(6) . . . . ?
F1 B1 N1 C2 63.6(5) . . . . ?
F1 B1 N1 C5 -114.9(4) . . . . ?
F1 B1 N11 C7 112.3(4) . . . . ?
F1 B1 N11 C10 -66.1(5) . . . . ?
N1 B1 N11 C7 -5.9(4) . . . . ?
N1 B1 N11 C10 175.6(3) . . . . ?
N1 C2 C3 C4 -0.2(4) . . . . ?
N1 C2 C3 C13 -177.8(4) . . . . ?
N1 C5 C6 C7 -3.3(6) . . . . ?
C2 N1 C5 C4 0.0(4) . . . . ?
C2 N1 C5 C6 -179.7(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C2 C3 C4 C15 -179.6(4) . . . . ?
C2 C3 C13 C14 93.7(5) . . . . ?
F2 B1 N1 C2 -56.0(5) . . . . ?
F2 B1 N1 C5 125.5(4) . . . . ?
F2 B1 N11 C7 -123.8(4) . . . . ?
F2 B1 N11 C10 57.8(5) . . . . ?
C3 C4 C5 N1 -0.2(4) . . . . ?
C3 C4 C5 C6 179.5(4) . . . . ?
C4 C3 C13 C14 -83.4(5) . . . . ?
C4 C5 C6 C7 177.1(4) . . . . ?
C5 N1 C2 C3 0.1(4) . . . . ?
C5 N1 C2 C12 179.0(3) . . . . ?
C5 C6 C7 C8 -176.6(4) . . . . ?
C5 C6 C7 N11 2.4(6) . . . . ?
C6 C7 C8 C9 178.6(4) . . . . ?
C6 C7 C8 C16 -1.5(7) . . . . ?
C6 C7 N11 B1 2.9(5) . . . . ?
C6 C7 N11 C10 -178.4(3) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C7 C8 C9 C31 178.3(3) . . . . ?
C7 C8 C16 C17 127.2(5) . . . . ?
C7 C8 C16 C33 -121.7(5) . . . . ?
C8 C7 N11 B1 -178.0(3) . . . . ?
C8 C7 N11 C10 0.8(4) . . . . ?
C8 C9 C10 N11 0.5(4) . . . . ?
C8 C9 C10 C38 178.9(4) . . . . ?
C8 C9 C31 C30 54.3(4) . . . . ?
C8 C9 C31 C32 -57.4(4) . . . . ?
C8 C16 C17 C18 -126.9(4) . . . . ?
C8 C16 C17 C30 53.6(4) . . . . ?
C8 C16 C33 C32 -52.0(4) . . . . ?
C9 C8 C16 C17 -52.9(4) . . . . ?
C9 C8 C16 C33 58.2(4) . . . . ?
C9 C10 N11 B1 177.8(3) . . . . ?
C9 C10 N11 C7 -0.8(4) . . . . ?
C9 C10 C38 O39 -172.6(4) . . . . ?
C9 C10 C38 O40 7.4(5) . . . . ?
C9 C31 C32 C33 58.4(4) . . . . ?
C10 C9 C31 C30 -128.1(5) . . . . ?
C10 C9 C31 C32 120.2(5) . . . . ?
C10 C38 O40 C41 178.0(3) . . . . ?
N11 B1 N1 C2 -176.4(3) . . . . ?
N11 B1 N1 C5 5.1(5) . . . . ?
N11 C7 C8 C9 -0.5(4) . . . . ?
N11 C7 C8 C16 179.5(4) . . . . ?
N11 C10 C38 O39 5.6(6) . . . . ?
N11 C10 C38 O40 -174.5(3) . . . . ?
C12 C2 C3 C4 -179.0(4) . . . . ?
C12 C2 C3 C13 3.4(6) . . . . ?
C13 C3 C4 C5 177.8(4) . . . . ?
C13 C3 C4 C15 -2.0(7) . . . . ?
C15 C4 C5 N1 179.7(4) . . . . ?
C15 C4 C5 C6 -0.7(7) . . . . ?
C16 C8 C9 C10 -180.0(3) . . . . ?
C16 C8 C9 C31 -1.6(5) . . . . ?
C16 C17 C18 C19 -177.6(4) . . . . ?
C16 C17 C18 O34 6.0(6) . . . . ?
C16 C17 C30 C29 177.0(3) . . . . ?
C16 C17 C30 C31 -1.7(4) . . . . ?
C17 C16 C33 C32 60.3(4) . . . . ?
C17 C18 C19 C20 -179.6(4) . . . . ?
C17 C18 C19 C28 0.5(5) . . . . ?
C17 C18 O34 C35 -92.4(4) . . . . ?
C17 C30 C31 C9 -52.1(4) . . . . ?
C17 C30 C31 C32 59.5(4) . . . . ?
C18 C17 C30 C29 -2.5(6) . . . . ?
C18 C17 C30 C31 178.8(3) . . . . ?
C18 C19 C20 C21 -179.3(4) . . . . ?
C18 C19 C28 C27 178.5(3) . . . . ?
C18 C19 C28 C29 -2.0(5) . . . . ?
C19 C18 O34 C35 91.2(4) . . . . ?
C19 C20 C21 C22 -175.7(4) . . . . ?
C19 C20 C21 C26 0.6(6) . . . . ?
C19 C28 C29 C30 1.4(5) . . . . ?
C19 C28 C29 O36 178.7(3) . . . . ?
C20 C19 C28 C27 -1.4(5) . . . . ?
C20 C19 C28 C29 178.0(3) . . . . ?
C20 C21 C22 C23 175.4(4) . . . . ?
C20 C21 C26 C25 -177.8(4) . . . . ?
C20 C21 C26 C27 -1.1(5) . . . . ?
C21 C22 C23 C24 2.1(6) . . . . ?
C21 C26 C27 C28 0.3(6) . . . . ?
C22 C21 C26 C25 -1.3(5) . . . . ?
C22 C21 C26 C27 175.4(4) . . . . ?
C22 C23 C24 C25 -0.9(7) . . . . ?
C23 C24 C25 C26 -1.4(6) . . . . ?
C24 C25 C26 C21 2.5(6) . . . . ?
C24 C25 C26 C27 -174.1(4) . . . . ?
C25 C26 C27 C28 176.9(4) . . . . ?
C26 C21 C22 C23 -0.9(6) . . . . ?
C26 C27 C28 C19 0.9(6) . . . . ?
C26 C27 C28 C29 -178.5(4) . . . . ?
C27 C28 C29 C30 -179.2(4) . . . . ?
C27 C28 C29 O36 -1.8(5) . . . . ?
C28 C19 C20 C21 0.7(6) . . . . ?
C28 C29 C30 C17 0.9(6) . . . . ?
C28 C29 C30 C31 179.4(3) . . . . ?
C28 C29 O36 C37 91.3(4) . . . . ?
C29 C30 C31 C9 129.3(4) . . . . ?
C29 C30 C31 C32 -119.1(4) . . . . ?
C30 C17 C18 C19 1.8(5) . . . . ?
C30 C17 C18 O34 -174.5(3) . . . . ?
C30 C29 O36 C37 -91.3(4) . . . . ?
C30 C31 C32 C33 -54.0(4) . . . . ?
C31 C9 C10 N11 -177.2(4) . . . . ?
C31 C9 C10 C38 1.2(7) . . . . ?
C31 C32 C33 C16 -4.2(4) . . . . ?
C33 C16 C17 C18 120.8(4) . . . . ?
C33 C16 C17 C30 -58.6(4) . . . . ?
O34 C18 C19 C20 -3.2(5) . . . . ?
O34 C18 C19 C28 176.9(3) . . . . ?
O36 C29 C30 C17 -176.4(3) . . . . ?
O36 C29 C30 C31 2.1(6) . . . . ?
C38 C10 N11 B1 -0.6(6) . . . . ?
C38 C10 N11 C7 -179.3(3) . . . . ?
C38 O40 C41 C42 169.0(4) . . . . ?
O39 C38 O40 C41 -2.1(6) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted in oil on a MiTeGen microloop'
_olex2_submission_original_sample_id BicycBDP-Me2Et
_olex2_submission_special_instructions 'No special instructions were received'
