# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_20250630_Usi1_data
_database_code_depnum_ccdc_archive 'CCDC 2502226'
loop_
_audit_author_name
_audit_author_address
'Masaya Naito'
;University of Fukui
Japan
;
_audit_update_record             
;
2025-11-12 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C39 H47 B N2 O10'
_chemical_formula_moiety         'C39 H47 B N2 O10'
_chemical_formula_weight         714.62
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.5801(3)
_cell_length_b                   12.3377(4)
_cell_length_c                   31.1719(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3684.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24331
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.52
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.740
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520.00
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_T_max  0.984

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            35638
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.092
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8427
_reflns_number_gt                7293
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.1431
_refine_ls_wR_factor_gt          0.1379
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         8427
_refine_ls_number_parameters     614
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0591P)²+1.3073P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2397 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(3)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.7534(3) 0.1838(2) 0.34977(8) 0.0359(6) Uani 1 1 d . . . . .
O2 O 0.7064(3) 0.2902(2) 0.41071(8) 0.0344(6) Uani 1 1 d . . . . .
O3 O 0.6449(2) 0.36530(19) 0.34060(7) 0.0297(5) Uani 1 1 d . . . . .
O4 O 0.5086(3) 0.2216(2) 0.36750(8) 0.0412(6) Uani 1 1 d . . . . .
O5 O 0.8871(3) 0.3080(3) 0.48210(8) 0.0457(7) Uani 1 1 d . . . . .
O6 O 0.9697(4) 0.5194(3) 0.51053(11) 0.0625(9) Uani 1 1 d . . . . .
O7 O 0.9301(5) 0.7236(3) 0.46482(10) 0.0805(13) Uani 1 1 d . . . . .
O8 O 0.8004(3) 0.8313(2) 0.38980(10) 0.0508(7) Uani 1 1 d . . . . .
O9 O 0.6222(3) 0.7545(2) 0.31872(9) 0.0411(6) Uani 1 1 d . . . . .
O10 O 0.5372(3) 0.5422(2) 0.29364(8) 0.0381(6) Uani 1 1 d . . . . .
N1 N 0.7445(3) 0.5686(3) 0.36990(9) 0.0290(6) Uani 1 1 d . . . . .
H1A H 0.710(4) 0.625(3) 0.3575(12) 0.022(9) Uiso 1 1 d . . . . .
H1B H 0.708(4) 0.502(3) 0.3583(13) 0.035(10) Uiso 1 1 d . . . . .
N2 N 0.2574(7) -0.1242(5) 0.3626(2) 0.1043(19) Uani 1 1 d . . . . .
C1 C 0.8558(4) 0.1709(3) 0.37949(11) 0.0328(8) Uani 1 1 d . . . . .
C2 C 0.8280(4) 0.2337(3) 0.41523(11) 0.0332(8) Uani 1 1 d . . . . .
C3 C 0.9208(4) 0.2390(3) 0.44955(12) 0.0366(8) Uani 1 1 d . . . . .
C4 C 1.0406(4) 0.1744(4) 0.44690(14) 0.0450(10) Uani 1 1 d . . . . .
H4 H 1.106(5) 0.179(4) 0.4724(15) 0.051(12) Uiso 1 1 d . . . . .
C5 C 1.0652(4) 0.1102(4) 0.41146(14) 0.0458(10) Uani 1 1 d . . . . .
H5 H 1.157(5) 0.064(4) 0.4090(15) 0.053(13) Uiso 1 1 d . . . . .
C6 C 0.9744(4) 0.1077(3) 0.37662(13) 0.0406(9) Uani 1 1 d . . . . .
H6 H 0.986(4) 0.063(3) 0.3542(13) 0.036(11) Uiso 1 1 d . . . . .
C7 C 0.5077(3) 0.3757(3) 0.32844(10) 0.0298(7) Uani 1 1 d . . . . .
C8 C 0.4278(4) 0.2913(3) 0.34408(11) 0.0344(8) Uani 1 1 d . . . . .
C9 C 0.2863(4) 0.2847(4) 0.33581(13) 0.0450(10) Uani 1 1 d . . . . .
H9 H 0.233(5) 0.232(3) 0.3486(14) 0.043(11) Uiso 1 1 d . . . . .
C10 C 0.2288(4) 0.3669(4) 0.31114(14) 0.0461(10) Uani 1 1 d . . . . .
H10 H 0.131(5) 0.365(4) 0.3043(14) 0.046(12) Uiso 1 1 d . . . . .
C11 C 0.3067(4) 0.4530(3) 0.29609(13) 0.0407(9) Uani 1 1 d . . . . .
H11 H 0.271(5) 0.512(4) 0.2807(13) 0.041(11) Uiso 1 1 d . . . . .
C12 C 0.4492(4) 0.4601(3) 0.30559(11) 0.0327(8) Uani 1 1 d . . . . .
C13 C 0.9933(5) 0.3294(4) 0.51354(15) 0.0474(10) Uani 1 1 d . . . . .
H13A H 0.998(5) 0.265(4) 0.5339(14) 0.044(11) Uiso 1 1 d . . . . .
H13B H 1.073(6) 0.341(4) 0.4971(17) 0.064(15) Uiso 1 1 d . . . . .
C14 C 0.9517(5) 0.4281(4) 0.53775(13) 0.0518(11) Uani 1 1 d . . . . .
H14A H 0.852871 0.422472 0.546793 0.062 Uiso 1 1 calc R U . . .
H14B H 1.010220 0.435926 0.563733 0.062 Uiso 1 1 calc R U . . .
C15 C 0.9116(8) 0.6117(5) 0.52579(17) 0.0813(18) Uani 1 1 d . . . . .
H15A H 0.930637 0.617114 0.556931 0.098 Uiso 1 1 calc R U . . .
H15B H 0.809161 0.607946 0.521904 0.098 Uiso 1 1 calc R U . . .
C16 C 0.9648(10) 0.7096(5) 0.50435(19) 0.103(3) Uani 1 1 d . . . . .
H16A H 0.932533 0.773462 0.520836 0.124 Uiso 1 1 calc R U . . .
H16B H 1.067984 0.708396 0.506011 0.124 Uiso 1 1 calc R U . . .
C17 C 0.9568(7) 0.8294(5) 0.44871(19) 0.0707(17) Uani 1 1 d . . . . .
H17A H 0.980(5) 0.881(4) 0.4691(17) 0.064(15) Uiso 1 1 d . . . . .
H17B H 1.035(7) 0.827(5) 0.428(2) 0.09(2) Uiso 1 1 d . . . . .
C18 C 0.8289(7) 0.8794(4) 0.43043(16) 0.0589(13) Uani 1 1 d . . . . .
H18A H 0.835(4) 0.952(3) 0.4281(12) 0.031(10) Uiso 1 1 d . . . . .
H18B H 0.751(5) 0.875(4) 0.4495(15) 0.047(12) Uiso 1 1 d . . . . .
C19 C 0.7046(6) 0.8936(3) 0.36520(17) 0.0578(12) Uani 1 1 d . . . . .
H19A H 0.733835 0.970567 0.365100 0.069 Uiso 1 1 calc R U . . .
H19B H 0.610460 0.889081 0.378141 0.069 Uiso 1 1 calc R U . . .
C20 C 0.7004(6) 0.8515(4) 0.32026(17) 0.0539(12) Uani 1 1 d . . . . .
H20A H 0.648(5) 0.908(4) 0.3110(14) 0.043(12) Uiso 1 1 d . . . . .
H20B H 0.802(6) 0.836(4) 0.3087(17) 0.070(16) Uiso 1 1 d . . . . .
C21 C 0.5861(6) 0.7238(4) 0.27577(13) 0.0484(11) Uani 1 1 d . . . . .
H21A H 0.559(5) 0.782(4) 0.2641(15) 0.048(13) Uiso 1 1 d . . . . .
H21B H 0.681(6) 0.697(5) 0.2577(17) 0.070(15) Uiso 1 1 d . . . . .
C22 C 0.4749(5) 0.6395(4) 0.27783(15) 0.0466(10) Uani 1 1 d . . . . .
H22A H 0.440(4) 0.621(3) 0.2500(15) 0.042(11) Uiso 1 1 d . . . . .
H22B H 0.411(5) 0.658(4) 0.2954(15) 0.046(13) Uiso 1 1 d . . . . .
C23 C 0.9450(4) 0.6039(3) 0.32119(11) 0.0325(8) Uani 1 1 d . . . . .
C24 C 0.9126(4) 0.5391(4) 0.28659(12) 0.0418(9) Uani 1 1 d . . . . .
H24 H 0.863(5) 0.467(4) 0.2896(15) 0.052(13) Uiso 1 1 d . . . . .
C25 C 0.9616(5) 0.5651(5) 0.24602(14) 0.0537(12) Uani 1 1 d . . . . .
H25 H 0.940(6) 0.525(5) 0.224(2) 0.09(2) Uiso 1 1 d . . . . .
C26 C 1.0431(5) 0.6554(4) 0.23989(14) 0.0524(12) Uani 1 1 d . . . . .
H26 H 1.077(5) 0.671(4) 0.2122(16) 0.052(13) Uiso 1 1 d . . . . .
C27 C 1.0759(5) 0.7205(4) 0.27466(15) 0.0491(10) Uani 1 1 d . . . . .
H27 H 1.128(4) 0.784(3) 0.2714(12) 0.028(9) Uiso 1 1 d . . . . .
C28 C 1.0268(4) 0.6951(4) 0.31505(13) 0.0410(9) Uani 1 1 d . . . . .
H28 H 1.045(5) 0.739(4) 0.3363(16) 0.054(14) Uiso 1 1 d . . . . .
C29 C 0.9023(4) 0.5736(3) 0.36650(11) 0.0314(8) Uani 1 1 d . . . . .
H29 H 0.919(4) 0.634(3) 0.3851(11) 0.021(8) Uiso 1 1 d . . . . .
C30 C 0.9645(4) 0.4671(4) 0.38044(13) 0.0389(9) Uani 1 1 d . . . . .
H30A H 1.061(5) 0.466(3) 0.3782(13) 0.038(11) Uiso 1 1 d . . . . .
H30B H 0.924(4) 0.406(3) 0.3625(12) 0.030(10) Uiso 1 1 d . . . . .
H30C H 0.947(4) 0.449(3) 0.4081(14) 0.037(11) Uiso 1 1 d . . . . .
C31 C 0.5420(4) 0.5590(3) 0.42114(10) 0.0315(7) Uani 1 1 d . . . . .
C32 C 0.4455(5) 0.6273(4) 0.40215(13) 0.0454(10) Uani 1 1 d . . . . .
H32 H 0.473(4) 0.684(4) 0.3851(13) 0.039(11) Uiso 1 1 d . . . . .
C33 C 0.3044(5) 0.6167(5) 0.41141(16) 0.0620(13) Uani 1 1 d . . . . .
H33 H 0.235(6) 0.673(4) 0.4030(18) 0.076(17) Uiso 1 1 d . . . . .
C34 C 0.2593(5) 0.5404(5) 0.44068(15) 0.0597(13) Uani 1 1 d . . . . .
H34 H 0.161(5) 0.530(3) 0.4427(13) 0.041(11) Uiso 1 1 d . . . . .
C35 C 0.3529(5) 0.4718(5) 0.45890(17) 0.0619(13) Uani 1 1 d . . . . .
H35 H 0.337(6) 0.425(5) 0.4843(18) 0.073(16) Uiso 1 1 d . . . . .
C36 C 0.4954(5) 0.4798(4) 0.44900(15) 0.0472(10) Uani 1 1 d . . . . .
H36 H 0.553(5) 0.429(4) 0.4604(14) 0.049(13) Uiso 1 1 d . . . . .
C37 C 0.6960(4) 0.5736(4) 0.41569(11) 0.0338(8) Uani 1 1 d . . . . .
H37A H 0.721(3) 0.639(3) 0.4253(11) 0.014(8) Uiso 1 1 d . . . . .
H37B H 0.735(5) 0.515(4) 0.4285(13) 0.040(11) Uiso 1 1 d . . . . .
C38 C 0.3112(6) -0.0645(4) 0.34006(17) 0.0591(12) Uani 1 1 d . . . . .
C39 C 0.3788(7) 0.0108(5) 0.3123(2) 0.0774(16) Uani 1 1 d . . . . .
H39A H 0.458665 0.043199 0.327212 0.093 Uiso 1 1 calc R U . . .
H39B H 0.312850 0.067882 0.304147 0.093 Uiso 1 1 calc R U . . .
H39C H 0.411412 -0.026923 0.286536 0.093 Uiso 1 1 calc R U . . .
B1 B 0.6520(4) 0.2641(3) 0.36763(13) 0.0329(9) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C1 1.359(4) . ?
O1 B1 1.495(5) . ?
O2 C2 1.365(4) . ?
O2 B1 1.476(5) . ?
O3 C7 1.373(4) . ?
O3 B1 1.507(5) . ?
O4 C8 1.368(5) . ?
O4 B1 1.470(5) . ?
O5 C3 1.364(5) . ?
O5 C13 1.436(5) . ?
O6 C15 1.353(6) . ?
O6 C14 1.421(5) . ?
O7 C16 1.288(6) . ?
O7 C17 1.422(6) . ?
O8 C19 1.421(6) . ?
O8 C18 1.425(6) . ?
O9 C20 1.413(5) . ?
O9 C21 1.434(5) . ?
O10 C12 1.370(4) . ?
O10 C22 1.428(5) . ?
N1 C37 1.502(4) . ?
N1 C29 1.517(4) . ?
N1 H1A 0.87(4) . ?
N1 H1B 0.96(4) . ?
N2 C38 1.142(7) . ?
C1 C6 1.381(5) . ?
C1 C2 1.383(5) . ?
C2 C3 1.392(5) . ?
C3 C4 1.400(6) . ?
C4 C5 1.379(6) . ?
C4 H4 1.01(5) . ?
C5 C6 1.392(6) . ?
C5 H5 1.05(5) . ?
C6 H6 0.89(4) . ?
C7 C12 1.380(5) . ?
C7 C8 1.382(5) . ?
C8 C9 1.381(5) . ?
C9 C10 1.387(7) . ?
C9 H9 0.92(4) . ?
C10 C11 1.380(6) . ?
C10 H10 0.96(5) . ?
C11 C12 1.400(5) . ?
C11 H11 0.94(4) . ?
C13 C14 1.487(7) . ?
C13 H13A 1.01(4) . ?
C13 H13B 0.93(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.472(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.486(9) . ?
C17 H17A 0.93(6) . ?
C17 H17B 0.98(7) . ?
C18 H18A 0.90(4) . ?
C18 H18B 0.96(5) . ?
C19 C20 1.494(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.91(5) . ?
C20 H20B 1.06(6) . ?
C21 C22 1.490(7) . ?
C21 H21A 0.85(5) . ?
C21 H21B 1.12(6) . ?
C22 H22A 0.96(5) . ?
C22 H22B 0.85(5) . ?
C23 C24 1.378(5) . ?
C23 C28 1.384(6) . ?
C23 C29 1.517(5) . ?
C24 C25 1.386(6) . ?
C24 H24 1.01(5) . ?
C25 C26 1.374(7) . ?
C25 H25 0.87(6) . ?
C26 C27 1.385(7) . ?
C26 H26 0.94(5) . ?
C27 C28 1.381(6) . ?
C27 H27 0.93(4) . ?
C28 H28 0.87(5) . ?
C29 C30 1.506(6) . ?
C29 H29 0.96(4) . ?
C30 H30A 0.93(4) . ?
C30 H30B 1.02(4) . ?
C30 H30C 0.91(4) . ?
C31 C36 1.381(6) . ?
C31 C32 1.384(6) . ?
C31 C37 1.496(5) . ?
C32 C33 1.388(7) . ?
C32 H32 0.92(4) . ?
C33 C34 1.380(8) . ?
C33 H33 0.99(6) . ?
C34 C35 1.358(8) . ?
C34 H34 0.95(4) . ?
C35 C36 1.403(6) . ?
C35 H35 0.99(6) . ?
C36 H36 0.91(5) . ?
C37 H37A 0.90(4) . ?
C37 H37B 0.91(4) . ?
C38 C39 1.424(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
C1 O1 B1 107.0(3) . . ?
C2 O2 B1 106.5(3) . . ?
C7 O3 B1 106.0(3) . . ?
C8 O4 B1 107.8(3) . . ?
C3 O5 C13 117.1(3) . . ?
C15 O6 C14 114.0(4) . . ?
C16 O7 C17 114.5(4) . . ?
C19 O8 C18 112.2(4) . . ?
C20 O9 C21 112.6(3) . . ?
C12 O10 C22 117.3(3) . . ?
C37 N1 C29 111.9(3) . . ?
C37 N1 H1A 106(2) . . ?
C29 N1 H1A 109(2) . . ?
C37 N1 H1B 106(2) . . ?
C29 N1 H1B 111(2) . . ?
H1A N1 H1B 113(3) . . ?
O1 C1 C6 128.1(4) . . ?
O1 C1 C2 110.2(3) . . ?
C6 C1 C2 121.8(4) . . ?
O2 C2 C1 111.5(3) . . ?
O2 C2 C3 126.9(3) . . ?
C1 C2 C3 121.5(3) . . ?
O5 C3 C2 116.7(3) . . ?
O5 C3 C4 126.4(3) . . ?
C2 C3 C4 116.8(4) . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 124(3) . . ?
C3 C4 H4 115(3) . . ?
C4 C5 C6 122.0(4) . . ?
C4 C5 H5 121(3) . . ?
C6 C5 H5 117(3) . . ?
C1 C6 C5 116.9(4) . . ?
C1 C6 H6 120(3) . . ?
C5 C6 H6 123(3) . . ?
O3 C7 C12 127.0(3) . . ?
O3 C7 C8 111.3(3) . . ?
C12 C7 C8 121.7(3) . . ?
O4 C8 C9 128.2(4) . . ?
O4 C8 C7 110.4(3) . . ?
C9 C8 C7 121.4(4) . . ?
C8 C9 C10 116.8(4) . . ?
C8 C9 H9 120(3) . . ?
C10 C9 H9 122(3) . . ?
C11 C10 C9 122.4(4) . . ?
C11 C10 H10 118(3) . . ?
C9 C10 H10 120(3) . . ?
C10 C11 C12 120.3(4) . . ?
C10 C11 H11 125(3) . . ?
C12 C11 H11 115(3) . . ?
O10 C12 C7 116.6(3) . . ?
O10 C12 C11 126.1(4) . . ?
C7 C12 C11 117.3(4) . . ?
O5 C13 C14 107.9(4) . . ?
O5 C13 H13A 108(2) . . ?
C14 C13 H13A 109(2) . . ?
O5 C13 H13B 103(3) . . ?
C14 C13 H13B 112(3) . . ?
H13A C13 H13B 115(4) . . ?
O6 C14 C13 108.3(3) . . ?
O6 C14 H14A 110.0 . . ?
C13 C14 H14A 110.0 . . ?
O6 C14 H14B 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
O6 C15 C16 112.9(5) . . ?
O6 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
O6 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
O7 C16 C15 117.1(6) . . ?
O7 C16 H16A 108.0 . . ?
C15 C16 H16A 108.0 . . ?
O7 C16 H16B 108.0 . . ?
C15 C16 H16B 108.0 . . ?
H16A C16 H16B 107.3 . . ?
O7 C17 C18 111.6(5) . . ?
O7 C17 H17A 116(3) . . ?
C18 C17 H17A 100(3) . . ?
O7 C17 H17B 110(4) . . ?
C18 C17 H17B 113(4) . . ?
H17A C17 H17B 106(5) . . ?
O8 C18 C17 109.0(5) . . ?
O8 C18 H18A 111(2) . . ?
C17 C18 H18A 113(3) . . ?
O8 C18 H18B 112(3) . . ?
C17 C18 H18B 112(3) . . ?
H18A C18 H18B 100(4) . . ?
O8 C19 C20 109.6(4) . . ?
O8 C19 H19A 109.7 . . ?
C20 C19 H19A 109.7 . . ?
O8 C19 H19B 109.7 . . ?
C20 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
O9 C20 C19 109.9(4) . . ?
O9 C20 H20A 111(3) . . ?
C19 C20 H20A 92(3) . . ?
O9 C20 H20B 109(3) . . ?
C19 C20 H20B 111(3) . . ?
H20A C20 H20B 123(4) . . ?
O9 C21 C22 108.5(4) . . ?
O9 C21 H21A 104(3) . . ?
C22 C21 H21A 113(3) . . ?
O9 C21 H21B 111(3) . . ?
C22 C21 H21B 113(3) . . ?
H21A C21 H21B 107(4) . . ?
O10 C22 C21 107.6(4) . . ?
O10 C22 H22A 105(3) . . ?
C21 C22 H22A 112(3) . . ?
O10 C22 H22B 108(3) . . ?
C21 C22 H22B 110(3) . . ?
H22A C22 H22B 113(4) . . ?
C24 C23 C28 119.4(3) . . ?
C24 C23 C29 121.6(3) . . ?
C28 C23 C29 118.8(3) . . ?
C23 C24 C25 120.2(4) . . ?
C23 C24 H24 123(3) . . ?
C25 C24 H24 117(3) . . ?
C26 C25 C24 120.5(5) . . ?
C26 C25 H25 119(4) . . ?
C24 C25 H25 120(4) . . ?
C25 C26 C27 119.4(4) . . ?
C25 C26 H26 119(3) . . ?
C27 C26 H26 122(3) . . ?
C28 C27 C26 120.3(4) . . ?
C28 C27 H27 118(2) . . ?
C26 C27 H27 122(2) . . ?
C27 C28 C23 120.3(4) . . ?
C27 C28 H28 119(3) . . ?
C23 C28 H28 121(3) . . ?
C30 C29 N1 109.8(3) . . ?
C30 C29 C23 112.1(3) . . ?
N1 C29 C23 110.1(3) . . ?
C30 C29 H29 116(2) . . ?
N1 C29 H29 99(2) . . ?
C23 C29 H29 109(2) . . ?
C29 C30 H30A 113(3) . . ?
C29 C30 H30B 110(2) . . ?
H30A C30 H30B 109(3) . . ?
C29 C30 H30C 115(3) . . ?
H30A C30 H30C 105(4) . . ?
H30B C30 H30C 105(3) . . ?
C36 C31 C32 119.0(4) . . ?
C36 C31 C37 118.4(4) . . ?
C32 C31 C37 122.4(4) . . ?
C31 C32 C33 120.2(4) . . ?
C31 C32 H32 121(3) . . ?
C33 C32 H32 118(3) . . ?
C34 C33 C32 120.5(5) . . ?
C34 C33 H33 116(3) . . ?
C32 C33 H33 122(3) . . ?
C35 C34 C33 119.6(4) . . ?
C35 C34 H34 123(3) . . ?
C33 C34 H34 116(3) . . ?
C34 C35 C36 120.4(5) . . ?
C34 C35 H35 127(3) . . ?
C36 C35 H35 111(3) . . ?
C31 C36 C35 120.2(4) . . ?
C31 C36 H36 122(3) . . ?
C35 C36 H36 117(3) . . ?
C31 C37 N1 114.1(3) . . ?
C31 C37 H37A 109(2) . . ?
N1 C37 H37A 106(2) . . ?
C31 C37 H37B 105(3) . . ?
N1 C37 H37B 105(3) . . ?
H37A C37 H37B 118(3) . . ?
N2 C38 C39 179.3(7) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O4 B1 O2 114.2(3) . . ?
O4 B1 O1 111.7(3) . . ?
O2 B1 O1 104.7(3) . . ?
O4 B1 O3 104.6(3) . . ?
O2 B1 O3 110.1(3) . . ?
O1 B1 O3 111.7(3) . . ?

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 O1 C1 C6 -177.5(4) . . . . ?
B1 O1 C1 C2 1.3(4) . . . . ?
B1 O2 C2 C1 -1.7(4) . . . . ?
B1 O2 C2 C3 175.2(4) . . . . ?
O1 C1 C2 O2 0.2(4) . . . . ?
C6 C1 C2 O2 179.2(3) . . . . ?
O1 C1 C2 C3 -176.8(3) . . . . ?
C6 C1 C2 C3 2.1(5) . . . . ?
C13 O5 C3 C2 -168.7(3) . . . . ?
C13 O5 C3 C4 10.1(6) . . . . ?
O2 C2 C3 O5 -0.2(5) . . . . ?
C1 C2 C3 O5 176.4(3) . . . . ?
O2 C2 C3 C4 -179.1(3) . . . . ?
C1 C2 C3 C4 -2.5(5) . . . . ?
O5 C3 C4 C5 -177.8(4) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C3 C4 C5 C6 1.0(6) . . . . ?
O1 C1 C6 C5 178.7(4) . . . . ?
C2 C1 C6 C5 0.0(5) . . . . ?
C4 C5 C6 C1 -1.5(6) . . . . ?
B1 O3 C7 C12 175.6(3) . . . . ?
B1 O3 C7 C8 -1.1(4) . . . . ?
B1 O4 C8 C9 -179.1(4) . . . . ?
B1 O4 C8 C7 0.7(4) . . . . ?
O3 C7 C8 O4 0.3(4) . . . . ?
C12 C7 C8 O4 -176.6(3) . . . . ?
O3 C7 C8 C9 -179.9(3) . . . . ?
C12 C7 C8 C9 3.1(5) . . . . ?
O4 C8 C9 C10 179.6(4) . . . . ?
C7 C8 C9 C10 -0.1(6) . . . . ?
C8 C9 C10 C11 -1.4(6) . . . . ?
C9 C10 C11 C12 -0.2(6) . . . . ?
C22 O10 C12 C7 -167.7(3) . . . . ?
C22 O10 C12 C11 13.6(5) . . . . ?
O3 C7 C12 O10 0.2(5) . . . . ?
C8 C7 C12 O10 176.6(3) . . . . ?
O3 C7 C12 C11 179.0(3) . . . . ?
C8 C7 C12 C11 -4.6(5) . . . . ?
C10 C11 C12 O10 -178.2(3) . . . . ?
C10 C11 C12 C7 3.1(5) . . . . ?
C3 O5 C13 C14 163.6(3) . . . . ?
C15 O6 C14 C13 168.4(5) . . . . ?
O5 C13 C14 O6 -72.5(5) . . . . ?
C14 O6 C15 C16 163.3(5) . . . . ?
C17 O7 C16 C15 166.4(6) . . . . ?
O6 C15 C16 O7 69.0(10) . . . . ?
C16 O7 C17 C18 -124.8(7) . . . . ?
C19 O8 C18 C17 -163.8(4) . . . . ?
O7 C17 C18 O8 -75.3(6) . . . . ?
C18 O8 C19 C20 169.0(4) . . . . ?
C21 O9 C20 C19 166.1(4) . . . . ?
O8 C19 C20 O9 76.2(5) . . . . ?
C20 O9 C21 C22 -165.3(4) . . . . ?
C12 O10 C22 C21 168.2(3) . . . . ?
O9 C21 C22 O10 -70.8(5) . . . . ?
C28 C23 C24 C25 0.0(6) . . . . ?
C29 C23 C24 C25 -175.4(4) . . . . ?
C23 C24 C25 C26 0.2(7) . . . . ?
C24 C25 C26 C27 -0.1(7) . . . . ?
C25 C26 C27 C28 -0.2(7) . . . . ?
C26 C27 C28 C23 0.4(6) . . . . ?
C24 C23 C28 C27 -0.3(6) . . . . ?
C29 C23 C28 C27 175.2(4) . . . . ?
C37 N1 C29 C30 73.9(4) . . . . ?
C37 N1 C29 C23 -162.1(3) . . . . ?
C24 C23 C29 C30 60.4(5) . . . . ?
C28 C23 C29 C30 -115.0(4) . . . . ?
C24 C23 C29 N1 -62.2(5) . . . . ?
C28 C23 C29 N1 122.4(4) . . . . ?
C36 C31 C32 C33 0.6(6) . . . . ?
C37 C31 C32 C33 -173.9(4) . . . . ?
C31 C32 C33 C34 2.2(8) . . . . ?
C32 C33 C34 C35 -3.3(8) . . . . ?
C33 C34 C35 C36 1.7(8) . . . . ?
C32 C31 C36 C35 -2.2(6) . . . . ?
C37 C31 C36 C35 172.5(4) . . . . ?
C34 C35 C36 C31 1.1(8) . . . . ?
C36 C31 C37 N1 126.2(4) . . . . ?
C32 C31 C37 N1 -59.3(5) . . . . ?
C29 N1 C37 C31 -174.8(3) . . . . ?
C8 O4 B1 O2 119.1(3) . . . . ?
C8 O4 B1 O1 -122.3(3) . . . . ?
C8 O4 B1 O3 -1.3(4) . . . . ?
C2 O2 B1 O4 124.8(3) . . . . ?
C2 O2 B1 O1 2.3(4) . . . . ?
C2 O2 B1 O3 -117.9(3) . . . . ?
C1 O1 B1 O4 -126.3(3) . . . . ?
C1 O1 B1 O2 -2.2(4) . . . . ?
C1 O1 B1 O3 117.0(3) . . . . ?
C7 O3 B1 O4 1.5(4) . . . . ?
C7 O3 B1 O2 -121.7(3) . . . . ?
C7 O3 B1 O1 122.4(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1A O9 . . . 3.030(4) 0.865 2.170 172.5 no
N1 H1B O3 . . . 2.835(4) 0.963 1.875 174.3 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
