# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_qxf_0m
_database_code_depnum_ccdc_archive 'CCDC 2047479'
loop_
_audit_author_name
_audit_author_address
'qiu xianfan'
;Jiangsu Ocean University
China
;
_audit_update_record             
;
2021-01-07 deposited with the CCDC.	2021-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H36 B N O2'
_chemical_formula_weight         441.40

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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.246(16)
_cell_length_b                   11.153(16)
_cell_length_c                   20.85(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.47(2)
_cell_angle_gamma                90
_cell_volume                     2612(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4186
_cell_measurement_theta_min      2.581
_cell_measurement_theta_max      25.311

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15226
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.956
_diffrn_reflns_theta_max         27.588
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5955
_reflns_number_gt                3931
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART(Bruker, 2000)'
_computing_cell_refinement       'SMART(Bruker, 2000)'
_computing_data_reduction        'SMART(Bruker, 2000)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXTL, DIAMOND 3.0'
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1200P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5955
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1986
_refine_ls_wR_factor_gt          0.1738
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.45823(10) 0.29669(12) 0.61674(6) 0.0575(4) Uani 1 1 d . . . . .
O2 O 0.30738(11) 0.26274(12) 0.68325(6) 0.0567(4) Uani 1 1 d . . . . .
N1 N 0.65499(11) 0.71154(11) 0.71739(6) 0.0393(3) Uani 1 1 d . . . . .
C1 C 0.52529(13) 0.52962(13) 0.68901(7) 0.0381(4) Uani 1 1 d . . . . .
H1 H 0.581746 0.495770 0.659400 0.046 Uiso 1 1 calc R U . . .
C2 C 0.43685(14) 0.60541(14) 0.64962(7) 0.0409(4) Uani 1 1 d . . . . .
C3 C 0.34984(16) 0.67299(17) 0.67778(10) 0.0546(5) Uani 1 1 d . . . . .
H3 H 0.348078 0.676232 0.722309 0.065 Uiso 1 1 calc R U . . .
C4 C 0.2655(2) 0.7358(2) 0.64099(14) 0.0759(7) Uani 1 1 d . . . . .
H4 H 0.207180 0.780055 0.660647 0.091 Uiso 1 1 calc R U . . .
C5 C 0.2686(2) 0.7321(2) 0.57493(14) 0.0882(8) Uani 1 1 d . . . . .
H5 H 0.212131 0.773931 0.549844 0.106 Uiso 1 1 calc R U . . .
C6 C 0.3542(2) 0.6673(3) 0.54657(11) 0.0855(8) Uani 1 1 d . . . . .
H6 H 0.356705 0.665909 0.502037 0.103 Uiso 1 1 calc R U . . .
C7 C 0.43788(18) 0.60347(19) 0.58337(9) 0.0601(5) Uani 1 1 d . . . . .
H7 H 0.495356 0.558801 0.563276 0.072 Uiso 1 1 calc R U . . .
C8 C 0.46124(14) 0.42359(14) 0.72070(7) 0.0421(4) Uani 1 1 d . . . . .
H8A H 0.397359 0.455315 0.745517 0.050 Uiso 1 1 calc R U . . .
H8B H 0.517283 0.384078 0.750393 0.050 Uiso 1 1 calc R U . . .
C9 C 0.2965(2) 0.3021(2) 0.53693(11) 0.0803(7) Uani 1 1 d . . . . .
H9A H 0.347510 0.347551 0.510306 0.120 Uiso 1 1 calc R U . . .
H9B H 0.251584 0.355897 0.562504 0.120 Uiso 1 1 calc R U . . .
H9C H 0.242893 0.254661 0.510343 0.120 Uiso 1 1 calc R U . . .
C10 C 0.37244(17) 0.21924(18) 0.58124(9) 0.0580(5) Uani 1 1 d . . . . .
C11 C 0.4393(2) 0.1282(2) 0.54241(13) 0.0867(8) Uani 1 1 d . . . . .
H11A H 0.384105 0.071370 0.523555 0.130 Uiso 1 1 calc R U . . .
H11B H 0.496341 0.087083 0.570041 0.130 Uiso 1 1 calc R U . . .
H11C H 0.479879 0.168703 0.509081 0.130 Uiso 1 1 calc R U . . .
C12 C 0.30165(18) 0.16498(18) 0.63544(10) 0.0601(5) Uani 1 1 d . . . . .
C13 C 0.17297(19) 0.1380(2) 0.61792(11) 0.0810(7) Uani 1 1 d . . . . .
H13A H 0.131575 0.211372 0.607984 0.122 Uiso 1 1 calc R U . . .
H13B H 0.137134 0.099343 0.653431 0.122 Uiso 1 1 calc R U . . .
H13C H 0.168255 0.085983 0.581196 0.122 Uiso 1 1 calc R U . . .
C14 C 0.3632(3) 0.05603(19) 0.66690(14) 0.0947(8) Uani 1 1 d . . . . .
H14A H 0.357996 -0.010886 0.637950 0.142 Uiso 1 1 calc R U . . .
H14B H 0.324879 0.036149 0.705762 0.142 Uiso 1 1 calc R U . . .
H14C H 0.445366 0.074565 0.676692 0.142 Uiso 1 1 calc R U . . .
C15 C 0.59725(13) 0.60129(14) 0.74001(7) 0.0407(4) Uani 1 1 d . . . . .
H15A H 0.544629 0.623062 0.773785 0.049 Uiso 1 1 calc R U . . .
H15B H 0.658391 0.549290 0.758900 0.049 Uiso 1 1 calc R U . . .
C16 C 0.71717(14) 0.77254(15) 0.77112(8) 0.0451(4) Uani 1 1 d . . . . .
H16A H 0.771799 0.830436 0.753990 0.054 Uiso 1 1 calc R U . . .
H16B H 0.764233 0.713856 0.795363 0.054 Uiso 1 1 calc R U . . .
C17 C 0.63773(15) 0.83654(14) 0.81648(8) 0.0432(4) Uani 1 1 d . . . . .
C18 C 0.6761(2) 0.85424(19) 0.87959(9) 0.0643(5) Uani 1 1 d . . . . .
H18 H 0.747921 0.820950 0.894453 0.077 Uiso 1 1 calc R U . . .
C19 C 0.6097(3) 0.9204(2) 0.92090(10) 0.0835(7) Uani 1 1 d . . . . .
H19 H 0.637808 0.932528 0.963015 0.100 Uiso 1 1 calc R U . . .
C20 C 0.5025(2) 0.9685(2) 0.90034(11) 0.0806(7) Uani 1 1 d . . . . .
H20 H 0.457923 1.013082 0.928347 0.097 Uiso 1 1 calc R U . . .
C21 C 0.46141(19) 0.9503(2) 0.83793(11) 0.0713(6) Uani 1 1 d . . . . .
H21 H 0.388257 0.981654 0.823807 0.086 Uiso 1 1 calc R U . . .
C22 C 0.52928(16) 0.88505(17) 0.79605(9) 0.0563(5) Uani 1 1 d . . . . .
H22 H 0.501520 0.873840 0.753806 0.068 Uiso 1 1 calc R U . . .
C23 C 0.73845(16) 0.68504(16) 0.66697(9) 0.0500(4) Uani 1 1 d . . . . .
H23A H 0.698587 0.635972 0.634195 0.060 Uiso 1 1 calc R U . . .
H23B H 0.804851 0.639274 0.685388 0.060 Uiso 1 1 calc R U . . .
C24 C 0.78553(14) 0.79782(16) 0.63605(8) 0.0455(4) Uani 1 1 d . . . . .
C25 C 0.71488(17) 0.89809(18) 0.62448(9) 0.0570(5) Uani 1 1 d . . . . .
H25 H 0.636365 0.897470 0.636777 0.068 Uiso 1 1 calc R U . . .
C26 C 0.75918(19) 0.9999(2) 0.59478(10) 0.0685(6) Uani 1 1 d . . . . .
H26 H 0.710505 1.066458 0.587805 0.082 Uiso 1 1 calc R U . . .
C27 C 0.8746(2) 1.0018(2) 0.57587(10) 0.0758(7) Uani 1 1 d . . . . .
H27 H 0.904828 1.069426 0.556165 0.091 Uiso 1 1 calc R U . . .
C28 C 0.9442(2) 0.9030(2) 0.58645(11) 0.0756(7) Uani 1 1 d . . . . .
H28 H 1.022029 0.903569 0.573121 0.091 Uiso 1 1 calc R U . . .
C29 C 0.90190(17) 0.80178(19) 0.61652(10) 0.0610(5) Uani 1 1 d . . . . .
H29 H 0.951750 0.736164 0.623667 0.073 Uiso 1 1 calc R U . . .
B1 B 0.40764(16) 0.32720(16) 0.67242(9) 0.0396(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 B1 1.358(3) . ?
O1 C10 1.471(2) . ?
O2 B1 1.364(3) . ?
O2 C12 1.477(3) . ?
N1 C16 1.462(2) . ?
N1 C23 1.469(3) . ?
N1 C15 1.477(2) . ?
C1 C2 1.519(3) . ?
C1 C15 1.533(2) . ?
C1 C8 1.547(3) . ?
C1 H1 0.9800 . ?
C2 C7 1.382(3) . ?
C2 C3 1.386(3) . ?
C3 C4 1.384(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.360(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 B1 1.575(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.540(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.518(3) . ?
C10 C12 1.534(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.508(3) . ?
C12 C14 1.532(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.508(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.381(3) . ?
C17 C22 1.384(3) . ?
C18 C19 1.378(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.371(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.377(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.519(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.387(3) . ?
C24 C29 1.388(3) . ?
C25 C26 1.396(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.373(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.365(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.385(3) . ?
C28 H28 0.9300 . ?
C29 H29 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
B1 O1 C10 106.70(15) . . ?
B1 O2 C12 106.85(14) . . ?
C16 N1 C23 110.02(16) . . ?
C16 N1 C15 110.18(15) . . ?
C23 N1 C15 111.35(14) . . ?
C2 C1 C15 113.48(15) . . ?
C2 C1 C8 110.49(15) . . ?
C15 C1 C8 110.12(15) . . ?
C2 C1 H1 107.5 . . ?
C15 C1 H1 107.5 . . ?
C8 C1 H1 107.5 . . ?
C7 C2 C3 117.93(17) . . ?
C7 C2 C1 119.88(17) . . ?
C3 C2 C1 122.11(17) . . ?
C4 C3 C2 121.3(2) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C6 120.7(2) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C1 C8 B1 114.91(16) . . ?
C1 C8 H8A 108.5 . . ?
B1 C8 H8A 108.5 . . ?
C1 C8 H8B 108.5 . . ?
B1 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 C11 109.37(18) . . ?
O1 C10 C12 102.18(17) . . ?
C11 C10 C12 114.4(2) . . ?
O1 C10 C9 106.52(19) . . ?
C11 C10 C9 110.9(2) . . ?
C12 C10 C9 112.74(19) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 C13 108.94(17) . . ?
O2 C12 C14 106.92(19) . . ?
C13 C12 C14 110.9(2) . . ?
O2 C12 C10 101.35(17) . . ?
C13 C12 C10 115.05(19) . . ?
C14 C12 C10 112.9(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C1 116.04(15) . . ?
N1 C15 H15A 108.3 . . ?
C1 C15 H15A 108.3 . . ?
N1 C15 H15B 108.3 . . ?
C1 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
N1 C16 C17 115.07(16) . . ?
N1 C16 H16A 108.5 . . ?
C17 C16 H16A 108.5 . . ?
N1 C16 H16B 108.5 . . ?
C17 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C18 C17 C22 118.17(17) . . ?
C18 C17 C16 119.72(17) . . ?
C22 C17 C16 121.99(17) . . ?
C19 C18 C17 121.1(2) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 119.5(2) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 120.78(19) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
N1 C23 C24 112.47(16) . . ?
N1 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
N1 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C25 C24 C29 117.62(19) . . ?
C25 C24 C23 122.27(18) . . ?
C29 C24 C23 120.08(18) . . ?
C24 C25 C26 121.4(2) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C27 C26 C25 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 118.9(2) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 121.7(2) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C28 C29 C24 120.3(2) . . ?
C28 C29 H29 119.8 . . ?
C24 C29 H29 119.8 . . ?
O1 B1 O2 112.90(15) . . ?
O1 B1 C8 123.67(16) . . ?
O2 B1 C8 123.40(16) . . ?

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
C15 C1 C2 C7 126.75(17) . . . . ?
C8 C1 C2 C7 -109.00(18) . . . . ?
C15 C1 C2 C3 -56.6(2) . . . . ?
C8 C1 C2 C3 67.67(19) . . . . ?
C7 C2 C3 C4 0.7(3) . . . . ?
C1 C2 C3 C4 -176.03(16) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C4 C5 C6 C7 0.8(4) . . . . ?
C3 C2 C7 C6 0.0(3) . . . . ?
C1 C2 C7 C6 176.81(17) . . . . ?
C5 C6 C7 C2 -0.8(3) . . . . ?
C2 C1 C8 B1 66.65(18) . . . . ?
C15 C1 C8 B1 -167.20(14) . . . . ?
B1 O1 C10 C11 -147.69(19) . . . . ?
B1 O1 C10 C12 -26.1(2) . . . . ?
B1 O1 C10 C9 92.4(2) . . . . ?
B1 O2 C12 C13 -147.41(18) . . . . ?
B1 O2 C12 C14 92.7(2) . . . . ?
B1 O2 C12 C10 -25.71(19) . . . . ?
O1 C10 C12 O2 30.78(18) . . . . ?
C11 C10 C12 O2 148.86(18) . . . . ?
C9 C10 C12 O2 -83.2(2) . . . . ?
O1 C10 C12 C13 148.12(18) . . . . ?
C11 C10 C12 C13 -93.8(2) . . . . ?
C9 C10 C12 C13 34.2(3) . . . . ?
O1 C10 C12 C14 -83.2(2) . . . . ?
C11 C10 C12 C14 34.9(2) . . . . ?
C9 C10 C12 C14 162.83(17) . . . . ?
C16 N1 C15 C1 178.26(13) . . . . ?
C23 N1 C15 C1 -59.37(19) . . . . ?
C2 C1 C15 N1 -50.51(19) . . . . ?
C8 C1 C15 N1 -174.96(13) . . . . ?
C23 N1 C16 C17 162.74(14) . . . . ?
C15 N1 C16 C17 -74.11(19) . . . . ?
N1 C16 C17 C18 153.74(17) . . . . ?
N1 C16 C17 C22 -30.2(2) . . . . ?
C22 C17 C18 C19 -1.3(3) . . . . ?
C16 C17 C18 C19 174.91(19) . . . . ?
C17 C18 C19 C20 1.2(4) . . . . ?
C18 C19 C20 C21 0.0(4) . . . . ?
C19 C20 C21 C22 -0.9(4) . . . . ?
C18 C17 C22 C21 0.4(3) . . . . ?
C16 C17 C22 C21 -175.79(17) . . . . ?
C20 C21 C22 C17 0.8(3) . . . . ?
C16 N1 C23 C24 -65.87(18) . . . . ?
C15 N1 C23 C24 171.67(13) . . . . ?
N1 C23 C24 C25 -37.4(2) . . . . ?
N1 C23 C24 C29 144.56(16) . . . . ?
C29 C24 C25 C26 -0.5(3) . . . . ?
C23 C24 C25 C26 -178.63(17) . . . . ?
C24 C25 C26 C27 0.5(3) . . . . ?
C25 C26 C27 C28 0.2(3) . . . . ?
C26 C27 C28 C29 -0.9(4) . . . . ?
C27 C28 C29 C24 1.0(3) . . . . ?
C25 C24 C29 C28 -0.2(3) . . . . ?
C23 C24 C29 C28 177.94(18) . . . . ?
C10 O1 B1 O2 10.7(2) . . . . ?
C10 O1 B1 C8 -171.31(15) . . . . ?
C12 O2 B1 O1 10.5(2) . . . . ?
C12 O2 B1 C8 -167.54(16) . . . . ?
C1 C8 B1 O1 33.8(2) . . . . ?
C1 C8 B1 O2 -148.37(16) . . . . ?

_refine_diff_density_max         0.335
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.038

