# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

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

data_mo_3ANABB45_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2297111'
loop_
_audit_author_name
_audit_author_address
'Cristina Puigjaner'
;University of Barcelona
Spain
;
_audit_update_record             
;
2023-09-24 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C20 H24 B N O8), 2(C2 H5 O0.50)'
_chemical_formula_sum            'C22 H29 B N O8.50'
_chemical_formula_weight         454.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0333(3)
_cell_length_b                   11.0537(5)
_cell_length_c                   15.3641(7)
_cell_angle_alpha                79.685(2)
_cell_angle_beta                 85.884(2)
_cell_angle_gamma                82.938(2)
_cell_volume                     1164.73(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      30.22

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_F_000             482
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.059
_exptl_absorpt_coefficient_mu    0.098
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6199
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60033
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.884
_diffrn_reflns_theta_max         30.639
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7146
_reflns_number_gt                5087
_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       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0937P)²+0.8888P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7146
_refine_ls_number_parameters     334
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0726
_refine_ls_wR_factor_ref         0.2026
_refine_ls_wR_factor_gt          0.1831
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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
C1 C 0.1177(3) 0.65183(19) 0.68796(14) 0.0195(4) Uani 1 1 d . . . . .
H1A H -0.018205 0.636998 0.687600 0.023 Uiso 1 1 calc R U . . .
H1B H 0.121094 0.739380 0.693523 0.023 Uiso 1 1 calc R U . . .
C2 C 0.2232(3) 0.62679(18) 0.60147(13) 0.0175(4) Uani 1 1 d . . . . .
H2 H 0.233619 0.535169 0.604115 0.021 Uiso 1 1 calc R U . . .
C3 C 0.1245(3) 0.68515(18) 0.51401(13) 0.0171(4) Uani 1 1 d . . . . .
H3 H 0.002769 0.646872 0.514192 0.020 Uiso 1 1 calc R U . . .
C4 C 0.0722(3) 0.82374(18) 0.50612(13) 0.0169(4) Uani 1 1 d . . . . .
C5 C 0.2569(3) 0.64707(19) 0.43725(14) 0.0204(4) Uani 1 1 d . . . . .
H5 H 0.282806 0.554870 0.451508 0.024 Uiso 1 1 calc R U . . .
C6 C 0.1709(3) 0.6747(2) 0.34758(14) 0.0230(4) Uani 1 1 d . . . . .
C7 C 0.4540(3) 0.6952(2) 0.43202(14) 0.0227(4) Uani 1 1 d . . . . .
H7A H 0.546165 0.645812 0.396779 0.027 Uiso 1 1 calc R U . . .
H7B H 0.443370 0.782234 0.401112 0.027 Uiso 1 1 calc R U . . .
C8 C 0.5291(3) 0.6882(2) 0.52164(15) 0.0233(4) Uani 1 1 d . . . . .
H8 H 0.657191 0.705573 0.524631 0.028 Uiso 1 1 calc R U . . .
C9 C 0.4281(3) 0.6593(2) 0.59721(14) 0.0220(4) Uani 1 1 d . . . . .
C10 C 0.5104(3) 0.6622(2) 0.68556(15) 0.0257(5) Uani 1 1 d . . . . .
H10A H 0.652082 0.656183 0.678569 0.031 Uiso 1 1 calc R U . . .
H10B H 0.463617 0.741639 0.705199 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5526(3) 0.5466(2) 0.83852(14) 0.0228(4) Uani 1 1 d . . . . .
H11A H 0.692168 0.523778 0.828963 0.027 Uiso 1 1 calc R U . . .
H11B H 0.532332 0.625823 0.861157 0.027 Uiso 1 1 calc R U . . .
C12 C 0.4653(3) 0.4465(2) 0.90288(13) 0.0212(4) Uani 1 1 d . . . . .
C13 C 0.5547(3) 0.3323(2) 0.92037(14) 0.0231(4) Uani 1 1 d . . . . .
H13 H 0.686117 0.319775 0.901509 0.028 Uiso 1 1 calc R U . . .
C14 C 0.4624(3) 0.2221(2) 0.96779(16) 0.0266(5) Uani 1 1 d . . . . .
H14A H 0.525756 0.190241 1.024146 0.032 Uiso 1 1 calc R U . . .
H14B H 0.483494 0.156101 0.931096 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2459(3) 0.2500(2) 0.98804(14) 0.0214(4) Uani 1 1 d . . . . .
H15 H 0.231318 0.271714 1.048805 0.026 Uiso 1 1 calc R U . . .
C16 C 0.1405(3) 0.1381(2) 0.99202(14) 0.0224(4) Uani 1 1 d . . . . .
C17 C 0.1546(3) 0.36351(19) 0.92553(13) 0.0184(4) Uani 1 1 d . . . . .
H17 H 0.017535 0.380364 0.946373 0.022 Uiso 1 1 calc R U . . .
C18 C 0.1580(3) 0.34050(19) 0.83013(13) 0.0189(4) Uani 1 1 d . . . . .
C19 C 0.2548(3) 0.47584(19) 0.93114(13) 0.0195(4) Uani 1 1 d . . . . .
H19 H 0.243368 0.492430 0.993286 0.023 Uiso 1 1 calc R U . . .
C20 C 0.1626(3) 0.58874(19) 0.86815(14) 0.0204(4) Uani 1 1 d . . . . .
H20A H 0.213067 0.665176 0.876964 0.024 Uiso 1 1 calc R U . . .
H20B H 0.021561 0.598497 0.879208 0.024 Uiso 1 1 calc R U . . .
B1 B 0.2167(3) 0.5630(2) 0.77048(15) 0.0185(4) Uani 1 1 d . . . . .
N1 N 0.4524(2) 0.55787(17) 0.75350(12) 0.0212(4) Uani 1 1 d D . . . .
H1N H 0.498(4) 0.4918(18) 0.7304(18) 0.032 Uiso 1 1 d D U . . .
O1 O -0.0960(2) 0.85310(15) 0.54505(11) 0.0254(3) Uani 1 1 d . . . . .
H1 H -0.127(2) 0.938(3) 0.5332(17) 0.038 Uiso 1 1 calc R U . . .
O2 O 0.1742(2) 0.90076(14) 0.46896(11) 0.0248(3) Uani 1 1 d . . . . .
O3 O -0.0032(2) 0.73385(15) 0.34646(11) 0.0271(4) Uani 1 1 d . . . . .
H3A H -0.049(2) 0.742(3) 0.290(2) 0.041 Uiso 1 1 calc R U . . .
O4 O 0.2566(3) 0.64084(19) 0.28327(12) 0.0374(4) Uani 1 1 d . . . . .
O5 O 0.2209(2) 0.03556(15) 0.98480(12) 0.0287(4) Uani 1 1 d . . . . .
O6 O -0.0458(2) 0.16129(16) 1.00832(11) 0.0258(3) Uani 1 1 d . . . . .
H6 H -0.098(2) 0.097(3) 1.009(2) 0.039 Uiso 1 1 calc R U . . .
O7 O 0.1315(2) 0.23863(14) 0.81545(10) 0.0246(3) Uani 1 1 d . . . . .
O8 O 0.1834(2) 0.43081(13) 0.76416(9) 0.0192(3) Uani 1 1 d . . . . .
O9 O 0.4990(8) 0.8977(4) 0.7897(3) 0.0573(13) Uani 0.5 1 d D . P . .
C21 C 0.3159(12) 0.9480(5) 0.7733(4) 0.0509(17) Uani 0.5 1 d . . P A .
H21A H 0.283168 1.017766 0.806072 0.061 Uiso 0.5 1 calc R U P . .
H21B H 0.227926 0.884985 0.796389 0.061 Uiso 0.5 1 calc R U P . .
C22 C 0.2813(9) 0.9956(4) 0.6740(4) 0.0416(13) Uani 0.5 1 d . . P . .
H22A H 0.338701 0.933092 0.639117 0.062 Uiso 0.5 1 calc R U P A .
H22B H 0.340295 1.072413 0.654402 0.062 Uiso 0.5 1 calc R U P . .
H22C H 0.143105 1.011460 0.665582 0.062 Uiso 0.5 1 calc R U P . .
C23 C 0.6114(12) 0.9963(7) 0.7939(5) 0.0567(18) Uani 0.4 1 d D . P A 1
H23A H 0.590380 1.021031 0.853019 0.068 Uiso 0.4 1 calc R U P A 1
H23B H 0.570498 1.069053 0.748890 0.068 Uiso 0.4 1 calc R U P A 1
C24 C 0.8175(13) 0.9560(8) 0.7778(5) 0.0567(18) Uani 0.4 1 d D . P A 1
H24A H 0.894870 1.008770 0.802014 0.085 Uiso 0.4 1 calc R U P A 1
H24B H 0.847086 0.962587 0.713905 0.085 Uiso 0.4 1 calc R U P A 1
H24C H 0.846995 0.869834 0.806718 0.085 Uiso 0.4 1 calc R U P A 1
C23B C 0.6984(19) 0.908(2) 0.7695(15) 0.040(5) Uani 0.1 1 d D . P A 2
H23C H 0.729698 0.902949 0.706282 0.048 Uiso 0.1 1 calc R U P A 2
H23D H 0.775856 0.838677 0.805820 0.048 Uiso 0.1 1 calc R U P A 2
C24B C 0.745(5) 1.028(2) 0.7884(16) 0.040(5) Uani 0.1 1 d D . P A 2
H24D H 0.881983 1.033937 0.776052 0.061 Uiso 0.1 1 calc R U P A 2
H24E H 0.711261 1.032555 0.850796 0.061 Uiso 0.1 1 calc R U P A 2
H24F H 0.670881 1.095783 0.750749 0.061 Uiso 0.1 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.527(3) . ?
C1 B1 1.603(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C9 1.522(3) . ?
C2 C3 1.555(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.516(3) . ?
C3 C5 1.536(3) . ?
C3 H3 1.0000 . ?
C4 O2 1.218(3) . ?
C4 O1 1.318(2) . ?
C5 C6 1.510(3) . ?
C5 C7 1.537(3) . ?
C5 H5 1.0000 . ?
C6 O4 1.213(3) . ?
C6 O3 1.315(3) . ?
C7 C8 1.496(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.326(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.520(3) . ?
C10 N1 1.486(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.505(3) . ?
C11 N1 1.507(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.330(3) . ?
C12 C19 1.525(3) . ?
C13 C14 1.499(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.537(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.508(3) . ?
C15 C17 1.538(3) . ?
C15 H15 1.0000 . ?
C16 O5 1.223(3) . ?
C16 O6 1.319(3) . ?
C17 C19 1.519(3) . ?
C17 C18 1.530(3) . ?
C17 H17 1.0000 . ?
C18 O7 1.226(3) . ?
C18 O8 1.308(3) . ?
C19 C20 1.541(3) . ?
C19 H19 1.0000 . ?
C20 B1 1.588(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
B1 O8 1.529(3) . ?
B1 N1 1.655(3) . ?
N1 H1N 0.884(10) . ?
O1 H1 0.93(3) . ?
O3 H3A 0.93(3) . ?
O6 H6 0.84(3) . ?
O9 C21 1.361(9) . ?
O9 C23B 1.428(10) . ?
O9 C23 1.436(7) . ?
C21 C22 1.548(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.480(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23B C24B 1.485(10) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 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
C2 C1 B1 110.03(16) . . ?
C2 C1 H1A 109.7 . . ?
B1 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
B1 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C9 C2 C1 110.58(17) . . ?
C9 C2 C3 110.45(16) . . ?
C1 C2 C3 117.12(16) . . ?
C9 C2 H2 106.0 . . ?
C1 C2 H2 106.0 . . ?
C3 C2 H2 106.0 . . ?
C4 C3 C5 113.84(17) . . ?
C4 C3 C2 112.60(16) . . ?
C5 C3 C2 107.31(15) . . ?
C4 C3 H3 107.6 . . ?
C5 C3 H3 107.6 . . ?
C2 C3 H3 107.6 . . ?
O2 C4 O1 122.90(18) . . ?
O2 C4 C3 124.30(18) . . ?
O1 C4 C3 112.79(17) . . ?
C6 C5 C3 115.47(16) . . ?
C6 C5 C7 110.74(18) . . ?
C3 C5 C7 112.99(17) . . ?
C6 C5 H5 105.6 . . ?
C3 C5 H5 105.6 . . ?
C7 C5 H5 105.6 . . ?
O4 C6 O3 123.9(2) . . ?
O4 C6 C5 121.37(19) . . ?
O3 C6 C5 114.68(18) . . ?
C8 C7 C5 112.19(18) . . ?
C8 C7 H7A 109.2 . . ?
C5 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C5 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C7 124.1(2) . . ?
C9 C8 H8 117.9 . . ?
C7 C8 H8 117.9 . . ?
C8 C9 C10 120.96(19) . . ?
C8 C9 C2 123.04(19) . . ?
C10 C9 C2 115.96(18) . . ?
N1 C10 C9 110.45(18) . . ?
N1 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
N1 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 N1 105.91(16) . . ?
C12 C11 H11A 110.6 . . ?
N1 C11 H11A 110.6 . . ?
C12 C11 H11B 110.6 . . ?
N1 C11 H11B 110.6 . . ?
H11A C11 H11B 108.7 . . ?
C13 C12 C11 121.4(2) . . ?
C13 C12 C19 121.5(2) . . ?
C11 C12 C19 115.94(18) . . ?
C12 C13 C14 124.5(2) . . ?
C12 C13 H13 117.7 . . ?
C14 C13 H13 117.7 . . ?
C13 C14 C15 113.55(18) . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C14 112.29(18) . . ?
C16 C15 C17 112.22(16) . . ?
C14 C15 C17 112.74(18) . . ?
C16 C15 H15 106.3 . . ?
C14 C15 H15 106.3 . . ?
C17 C15 H15 106.3 . . ?
O5 C16 O6 123.6(2) . . ?
O5 C16 C15 123.4(2) . . ?
O6 C16 C15 112.88(19) . . ?
C19 C17 C18 111.39(17) . . ?
C19 C17 C15 109.68(16) . . ?
C18 C17 C15 111.89(17) . . ?
C19 C17 H17 107.9 . . ?
C18 C17 H17 107.9 . . ?
C15 C17 H17 107.9 . . ?
O7 C18 O8 120.00(18) . . ?
O7 C18 C17 120.09(19) . . ?
O8 C18 C17 119.87(18) . . ?
C17 C19 C12 107.25(17) . . ?
C17 C19 C20 109.20(16) . . ?
C12 C19 C20 110.30(18) . . ?
C17 C19 H19 110.0 . . ?
C12 C19 H19 110.0 . . ?
C20 C19 H19 110.0 . . ?
C19 C20 B1 106.37(16) . . ?
C19 C20 H20A 110.5 . . ?
B1 C20 H20A 110.5 . . ?
C19 C20 H20B 110.5 . . ?
B1 C20 H20B 110.5 . . ?
H20A C20 H20B 108.6 . . ?
O8 B1 C20 110.04(17) . . ?
O8 B1 C1 106.86(16) . . ?
C20 B1 C1 119.95(17) . . ?
O8 B1 N1 101.69(15) . . ?
C20 B1 N1 108.20(16) . . ?
C1 B1 N1 108.58(17) . . ?
C10 N1 C11 112.23(17) . . ?
C10 N1 B1 112.46(16) . . ?
C11 N1 B1 112.12(16) . . ?
C10 N1 H1N 103.3(19) . . ?
C11 N1 H1N 105.8(19) . . ?
B1 N1 H1N 110.4(19) . . ?
C4 O1 H1 109.5 . . ?
C6 O3 H3A 109.5 . . ?
C16 O6 H6 109.5 . . ?
C18 O8 B1 126.84(16) . . ?
C21 O9 C23B 146.5(11) . . ?
C21 O9 C23 108.2(5) . . ?
O9 C21 C22 114.1(5) . . ?
O9 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
O9 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O9 C23 C24 110.2(7) . . ?
O9 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
O9 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O9 C23B C24B 109.3(18) . . ?
O9 C23B H23C 109.8 . . ?
C24B C23B H23C 109.8 . . ?
O9 C23B H23D 109.8 . . ?
C24B C23B H23D 109.8 . . ?
H23C C23B H23D 108.3 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?

_refine_diff_density_max         0.929
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_mo_3ANABB85_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2297112'
loop_
_audit_author_name
_audit_author_address
'Cristina Puigjaner'
;University of Barcelona
Spain
;
_audit_update_record             
;
2023-09-24 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H76 B2 N2 O18'
_chemical_formula_sum            'C56 H76 B2 N2 O18'
_chemical_formula_weight         1086.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7013(3)
_cell_length_b                   13.3036(6)
_cell_length_c                   14.8499(6)
_cell_angle_alpha                68.809(2)
_cell_angle_beta                 86.831(2)
_cell_angle_gamma                82.254(2)
_cell_volume                     1405.59(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9915
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      30.23

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    0.095
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6013
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64172
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.654
_diffrn_reflns_theta_max         30.627
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8615
_reflns_number_gt                6107
_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       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²+0.9547P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8615
_refine_ls_number_parameters     419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1505
_refine_ls_wR_factor_gt          0.1359
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_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
B1 B 0.4397(2) 0.29026(15) 0.84168(14) 0.0158(3) Uani 1 1 d . . . . .
N1 N 0.59737(18) 0.35484(11) 0.86198(11) 0.0154(3) Uani 1 1 d . . . . .
H1N H 0.659(3) 0.3805(18) 0.8094(16) 0.024(6) Uiso 1 1 d . . . . .
O5 O 0.33538(16) 0.26005(10) 0.92931(9) 0.0186(3) Uani 1 1 d . . . . .
H5 H 0.383(2) 0.202(2) 0.9694(13) 0.028 Uiso 1 1 calc R U . . .
C1 C 0.8910(3) -0.35663(16) 0.90480(16) 0.0309(4) Uani 1 1 d . . . . .
H1A H 0.766158 -0.329195 0.895110 0.046 Uiso 1 1 calc R U . . .
H1B H 0.919232 -0.378589 0.973314 0.046 Uiso 1 1 calc R U . . .
H1C H 0.917312 -0.419380 0.884385 0.046 Uiso 1 1 calc R U . . .
C2 C 0.9986(3) -0.26880(15) 0.84589(14) 0.0243(4) Uani 1 1 d . . . . .
H2A H 1.125076 -0.294418 0.856968 0.029 Uiso 1 1 calc R U . . .
H2B H 0.974720 -0.247752 0.776223 0.029 Uiso 1 1 calc R U . . .
O1 O 1.15520(18) -0.08632(12) 0.77989(11) 0.0303(3) Uani 1 1 d . . . . .
O2 O 0.94853(17) -0.17716(10) 0.87686(9) 0.0207(3) Uani 1 1 d . . . . .
C3 C 1.0308(2) -0.08927(15) 0.83311(13) 0.0199(3) Uani 1 1 d . . . . .
C4 C 0.9478(2) 0.00459(14) 0.85966(13) 0.0183(3) Uani 1 1 d . . . . .
C5 C 1.0709(2) 0.07333(16) 0.87832(16) 0.0262(4) Uani 1 1 d . . . . .
H5A H 1.148551 0.027440 0.932655 0.031 Uiso 1 1 calc R U . . .
H5B H 1.145517 0.101488 0.820434 0.031 Uiso 1 1 calc R U . . .
C6 C 0.9773(2) 0.16712(14) 0.90200(14) 0.0211(4) Uani 1 1 d . . . . .
H6 H 1.046027 0.216214 0.912112 0.025 Uiso 1 1 calc R U . . .
C7 C 0.8041(2) 0.18598(13) 0.90974(13) 0.0175(3) Uani 1 1 d . . . . .
C8 C 0.6782(2) 0.11790(13) 0.89055(12) 0.0158(3) Uani 1 1 d . . . . .
H8 H 0.612236 0.084848 0.951873 0.019 Uiso 1 1 calc R U . . .
C9 C 0.7741(2) 0.02629(13) 0.86347(12) 0.0158(3) Uani 1 1 d . . . . .
C10 C 0.6538(2) -0.03841(13) 0.83719(12) 0.0156(3) Uani 1 1 d . . . . .
O3 O 0.54039(16) -0.08371(10) 0.88950(9) 0.0195(3) Uani 1 1 d . . . . .
O4 O 0.68278(16) -0.03319(11) 0.74582(9) 0.0211(3) Uani 1 1 d . . . . .
C11 C 0.5659(3) -0.08222(17) 0.70462(15) 0.0273(4) Uani 1 1 d . . . . .
H11A H 0.484970 -0.122306 0.754839 0.033 Uiso 1 1 calc R U . . .
H11B H 0.634405 -0.133796 0.678020 0.033 Uiso 1 1 calc R U . . .
C12 C 0.4648(4) 0.0080(2) 0.62590(19) 0.0520(7) Uani 1 1 d . . . . .
H12A H 0.546492 0.049758 0.578706 0.078 Uiso 1 1 calc R U . . .
H12B H 0.391714 0.055806 0.653742 0.078 Uiso 1 1 calc R U . . .
H12C H 0.389915 -0.022711 0.593801 0.078 Uiso 1 1 calc R U . . .
C13 C 0.7211(2) 0.27923(14) 0.93826(13) 0.0179(3) Uani 1 1 d . . . . .
H13A H 0.656711 0.250893 1.000071 0.022 Uiso 1 1 calc R U . . .
H13B H 0.813488 0.319283 0.947940 0.022 Uiso 1 1 calc R U . . .
C14 C 0.5434(2) 0.19173(13) 0.81360(13) 0.0171(3) Uani 1 1 d . . . . .
H14A H 0.457436 0.147081 0.804789 0.021 Uiso 1 1 calc R U . . .
H14B H 0.605097 0.222269 0.751226 0.021 Uiso 1 1 calc R U . . .
C15 C 0.5204(2) 0.45162(14) 0.88578(13) 0.0181(3) Uani 1 1 d . . . . .
H15A H 0.615527 0.489738 0.895546 0.022 Uiso 1 1 calc R U . . .
H15B H 0.451407 0.427853 0.946439 0.022 Uiso 1 1 calc R U . . .
C16 C 0.3232(2) 0.38047(13) 0.75598(12) 0.0167(3) Uani 1 1 d . . . . .
H16A H 0.395645 0.404029 0.696589 0.020 Uiso 1 1 calc R U . . .
H16B H 0.223994 0.348011 0.742372 0.020 Uiso 1 1 calc R U . . .
C17 C 0.4041(2) 0.52762(13) 0.80509(12) 0.0162(3) Uani 1 1 d . . . . .
C18 C 0.4413(2) 0.62746(14) 0.75379(13) 0.0199(3) Uani 1 1 d . . . . .
H18 H 0.543425 0.649814 0.770112 0.024 Uiso 1 1 calc R U . . .
C19 C 0.3319(2) 0.70679(14) 0.67190(14) 0.0220(4) Uani 1 1 d . . . . .
H19A H 0.404163 0.726038 0.612227 0.026 Uiso 1 1 calc R U . . .
H19B H 0.295536 0.774017 0.685762 0.026 Uiso 1 1 calc R U . . .
C20 C 0.1710(2) 0.66324(14) 0.65489(12) 0.0181(3) Uani 1 1 d . . . . .
C21 C 0.1348(2) 0.56263(13) 0.70588(12) 0.0157(3) Uani 1 1 d . . . . .
C22 C 0.2514(2) 0.48034(13) 0.78289(12) 0.0154(3) Uani 1 1 d . . . . .
H22 H 0.179768 0.454392 0.843247 0.018 Uiso 1 1 calc R U . . .
C23 C -0.0302(2) 0.52181(14) 0.69141(13) 0.0182(3) Uani 1 1 d . . . . .
O6 O -0.12669(16) 0.47999(11) 0.75676(9) 0.0231(3) Uani 1 1 d . . . . .
O7A O -0.0379(10) 0.5198(6) 0.6012(7) 0.0326(13) Uani 0.3 1 d . . P A 1
C24A C -0.1975(10) 0.4829(7) 0.5804(6) 0.054(2) Uani 0.3 1 d . . P A 1
H24A H -0.297176 0.506797 0.615938 0.065 Uiso 0.3 1 calc R U P A 1
H24B H -0.222703 0.517951 0.510524 0.065 Uiso 0.3 1 calc R U P A 1
C25A C -0.1856(11) 0.3763(7) 0.6044(6) 0.0399(18) Uani 0.3 1 d . . P A 1
H25A H -0.081893 0.351229 0.573424 0.060 Uiso 0.3 1 calc R U P A 1
H25B H -0.290736 0.357537 0.583008 0.060 Uiso 0.3 1 calc R U P A 1
H25C H -0.175350 0.341302 0.674734 0.060 Uiso 0.3 1 calc R U P A 1
O7B O -0.0746(15) 0.5511(9) 0.6001(10) 0.0282(17) Uani 0.4 1 d . . P A 2
C24B C -0.2486(18) 0.5338(12) 0.5786(10) 0.063(4) Uani 0.4 1 d . . P A 2
H24C H -0.326016 0.523071 0.635933 0.075 Uiso 0.4 1 calc R U P A 2
H24D H -0.240427 0.468139 0.561116 0.075 Uiso 0.4 1 calc R U P A 2
C25B C -0.3218(10) 0.6314(9) 0.4962(7) 0.063(2) Uani 0.4 1 d . . P A 2
H25D H -0.240890 0.643843 0.441055 0.095 Uiso 0.4 1 calc R U P A 2
H25E H -0.337115 0.695015 0.515725 0.095 Uiso 0.4 1 calc R U P A 2
H25F H -0.435397 0.619401 0.477901 0.095 Uiso 0.4 1 calc R U P A 2
O7C O -0.0379(10) 0.5198(6) 0.6012(7) 0.0326(13) Uani 0.3 1 d . . P A 3
C24C C -0.1975(10) 0.4829(7) 0.5804(6) 0.054(2) Uani 0.3 1 d . . P A 3
H24E H -0.167003 0.449430 0.531002 0.065 Uiso 0.3 1 calc R U P A 3
H24F H -0.230515 0.424603 0.639928 0.065 Uiso 0.3 1 calc R U P A 3
C25C C -0.3364(13) 0.5537(12) 0.5505(7) 0.063(4) Uani 0.3 1 d . . P A 3
H25G H -0.307801 0.612358 0.491297 0.095 Uiso 0.3 1 calc R U P A 3
H25H H -0.375651 0.583790 0.600490 0.095 Uiso 0.3 1 calc R U P A 3
H25I H -0.430097 0.517877 0.537344 0.095 Uiso 0.3 1 calc R U P A 3
C26 C 0.0462(3) 0.74070(16) 0.58063(14) 0.0254(4) Uani 1 1 d . . . . .
O8 O -0.1085(2) 0.75797(15) 0.59276(12) 0.0478(5) Uani 1 1 d . . . . .
O9 O 0.1309(2) 0.78910(14) 0.49869(11) 0.0415(4) Uani 1 1 d . . . . .
C27A C 0.0222(6) 0.8823(4) 0.4261(3) 0.0407(10) Uani 0.6 1 d . . P B 1
H27A H -0.095811 0.861619 0.424039 0.049 Uiso 0.6 1 calc R U P B 1
H27B H 0.076490 0.896057 0.361372 0.049 Uiso 0.6 1 calc R U P B 1
C28A C 0.0027(7) 0.9886(4) 0.4479(4) 0.0598(13) Uani 0.6 1 d . . P B 1
H28A H -0.057239 1.047976 0.394148 0.090 Uiso 0.6 1 calc R U P B 1
H28B H 0.119037 1.006244 0.456008 0.090 Uiso 0.6 1 calc R U P B 1
H28C H -0.065934 0.979011 0.507345 0.090 Uiso 0.6 1 calc R U P B 1
C27B C 0.0303(10) 0.8373(5) 0.4093(5) 0.0356(15) Uani 0.4 1 d . . P B 2
H27C H -0.073360 0.883656 0.421399 0.043 Uiso 0.4 1 calc R U P B 2
H27D H 0.103403 0.885934 0.360132 0.043 Uiso 0.4 1 calc R U P B 2
C28B C -0.0311(13) 0.7656(5) 0.3675(4) 0.065(3) Uani 0.4 1 d . . P B 2
H28D H -0.097618 0.808910 0.308830 0.098 Uiso 0.4 1 calc R U P B 2
H28E H -0.106703 0.717739 0.414138 0.098 Uiso 0.4 1 calc R U P B 2
H28F H 0.069553 0.721603 0.351259 0.098 Uiso 0.4 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 O5 1.447(2) . ?
B1 C16 1.612(3) . ?
B1 C14 1.614(2) . ?
B1 N1 1.677(2) . ?
N1 C15 1.495(2) . ?
N1 C13 1.497(2) . ?
N1 H1N 0.87(2) . ?
O5 H5 0.84(2) . ?
C1 C2 1.503(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O2 1.451(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O1 C3 1.203(2) . ?
O2 C3 1.340(2) . ?
C3 C4 1.495(2) . ?
C4 C9 1.332(2) . ?
C4 C5 1.503(2) . ?
C5 C6 1.499(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.330(2) . ?
C6 H6 0.9500 . ?
C7 C13 1.504(2) . ?
C7 C8 1.515(2) . ?
C8 C9 1.507(2) . ?
C8 C14 1.547(2) . ?
C8 H8 1.0000 . ?
C9 C10 1.500(2) . ?
C10 O3 1.208(2) . ?
C10 O4 1.341(2) . ?
O4 C11 1.455(2) . ?
C11 C12 1.499(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C17 1.503(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C22 1.547(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.332(2) . ?
C17 C22 1.510(2) . ?
C18 C19 1.499(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.507(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.337(2) . ?
C20 C26 1.493(3) . ?
C21 C23 1.502(2) . ?
C21 C22 1.502(2) . ?
C22 H22 1.0000 . ?
C23 O6 1.202(2) . ?
C23 O7B 1.319(14) . ?
C23 O7C 1.355(9) . ?
C23 O7A 1.355(9) . ?
O7A C24A 1.470(12) . ?
C24A C25A 1.322(11) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
O7B C24B 1.461(19) . ?
C24B C25B 1.494(17) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
O7C C24C 1.470(12) . ?
C24C C25C 1.307(16) . ?
C24C H24E 0.9900 . ?
C24C H24F 0.9900 . ?
C25C H25G 0.9800 . ?
C25C H25H 0.9800 . ?
C25C H25I 0.9800 . ?
C26 O8 1.199(2) . ?
C26 O9 1.334(2) . ?
O9 C27B 1.462(7) . ?
O9 C27A 1.502(4) . ?
C27A C28A 1.548(7) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A C28A 1.678(11) 2_576 ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C27B C28B 1.450(8) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 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
O5 B1 C16 108.95(14) . . ?
O5 B1 C14 116.40(14) . . ?
C16 B1 C14 114.64(15) . . ?
O5 B1 N1 105.62(13) . . ?
C16 B1 N1 105.33(13) . . ?
C14 B1 N1 104.80(13) . . ?
C15 N1 C13 111.88(13) . . ?
C15 N1 B1 111.01(12) . . ?
C13 N1 B1 111.35(12) . . ?
C15 N1 H1N 105.5(15) . . ?
C13 N1 H1N 106.9(14) . . ?
B1 N1 H1N 109.9(14) . . ?
B1 O5 H5 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 C1 106.70(15) . . ?
O2 C2 H2A 110.4 . . ?
C1 C2 H2A 110.4 . . ?
O2 C2 H2B 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C3 O2 C2 116.37(14) . . ?
O1 C3 O2 124.59(17) . . ?
O1 C3 C4 124.53(17) . . ?
O2 C3 C4 110.88(14) . . ?
C9 C4 C3 120.93(16) . . ?
C9 C4 C5 122.86(16) . . ?
C3 C4 C5 116.18(15) . . ?
C6 C5 C4 112.83(15) . . ?
C6 C5 H5A 109.0 . . ?
C4 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 C5 124.18(16) . . ?
C7 C6 H6 117.9 . . ?
C5 C6 H6 117.9 . . ?
C6 C7 C13 120.75(15) . . ?
C6 C7 C8 123.59(16) . . ?
C13 C7 C8 115.67(14) . . ?
C9 C8 C7 111.53(14) . . ?
C9 C8 C14 112.68(14) . . ?
C7 C8 C14 109.74(13) . . ?
C9 C8 H8 107.6 . . ?
C7 C8 H8 107.6 . . ?
C14 C8 H8 107.6 . . ?
C4 C9 C10 121.87(15) . . ?
C4 C9 C8 124.91(15) . . ?
C10 C9 C8 113.19(14) . . ?
O3 C10 O4 124.91(16) . . ?
O3 C10 C9 124.42(15) . . ?
O4 C10 C9 110.55(14) . . ?
C10 O4 C11 118.16(14) . . ?
O4 C11 C12 107.38(18) . . ?
O4 C11 H11A 110.2 . . ?
C12 C11 H11A 110.2 . . ?
O4 C11 H11B 110.2 . . ?
C12 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C7 110.67(14) . . ?
N1 C13 H13A 109.5 . . ?
C7 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
C7 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C8 C14 B1 113.20(14) . . ?
C8 C14 H14A 108.9 . . ?
B1 C14 H14A 108.9 . . ?
C8 C14 H14B 108.9 . . ?
B1 C14 H14B 108.9 . . ?
H14A C14 H14B 107.8 . . ?
N1 C15 C17 109.94(14) . . ?
N1 C15 H15A 109.7 . . ?
C17 C15 H15A 109.7 . . ?
N1 C15 H15B 109.7 . . ?
C17 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C22 C16 B1 111.48(14) . . ?
C22 C16 H16A 109.3 . . ?
B1 C16 H16A 109.3 . . ?
C22 C16 H16B 109.3 . . ?
B1 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C15 121.42(15) . . ?
C18 C17 C22 123.04(16) . . ?
C15 C17 C22 115.42(14) . . ?
C17 C18 C19 124.09(16) . . ?
C17 C18 H18 118.0 . . ?
C19 C18 H18 118.0 . . ?
C18 C19 C20 112.99(14) . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 C26 120.70(16) . . ?
C21 C20 C19 122.79(16) . . ?
C26 C20 C19 116.43(15) . . ?
C20 C21 C23 122.32(16) . . ?
C20 C21 C22 124.13(15) . . ?
C23 C21 C22 113.54(14) . . ?
C21 C22 C17 112.50(14) . . ?
C21 C22 C16 112.14(14) . . ?
C17 C22 C16 108.64(13) . . ?
C21 C22 H22 107.8 . . ?
C17 C22 H22 107.8 . . ?
C16 C22 H22 107.8 . . ?
O6 C23 O7B 122.2(6) . . ?
O6 C23 O7C 124.5(4) . . ?
O6 C23 O7A 124.5(4) . . ?
O6 C23 C21 122.91(16) . . ?
O7B C23 C21 114.1(6) . . ?
O7C C23 C21 111.5(4) . . ?
O7A C23 C21 111.5(4) . . ?
C23 O7A C24A 115.0(7) . . ?
C25A C24A O7A 113.4(8) . . ?
C25A C24A H24A 108.9 . . ?
O7A C24A H24A 108.9 . . ?
C25A C24A H24B 108.9 . . ?
O7A C24A H24B 108.9 . . ?
H24A C24A H24B 107.7 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C23 O7B C24B 118.4(11) . . ?
O7B C24B C25B 108.2(10) . . ?
O7B C24B H24C 110.1 . . ?
C25B C24B H24C 110.1 . . ?
O7B C24B H24D 110.1 . . ?
C25B C24B H24D 110.1 . . ?
H24C C24B H24D 108.4 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C23 O7C C24C 115.0(7) . . ?
C25C C24C O7C 118.9(8) . . ?
C25C C24C H24E 107.6 . . ?
O7C C24C H24E 107.6 . . ?
C25C C24C H24F 107.6 . . ?
O7C C24C H24F 107.6 . . ?
H24E C24C H24F 107.0 . . ?
C24C C25C H25G 109.5 . . ?
C24C C25C H25H 109.5 . . ?
H25G C25C H25H 109.5 . . ?
C24C C25C H25I 109.5 . . ?
H25G C25C H25I 109.5 . . ?
H25H C25C H25I 109.5 . . ?
O8 C26 O9 124.42(18) . . ?
O8 C26 C20 124.98(18) . . ?
O9 C26 C20 110.59(16) . . ?
C26 O9 C27B 118.3(3) . . ?
C26 O9 C27A 114.2(2) . . ?
O9 C27A C28A 113.7(4) . . ?
O9 C27A H27A 108.8 . . ?
C28A C27A H27A 108.8 . . ?
O9 C27A H27B 108.8 . . ?
C28A C27A H27B 108.8 . . ?
H27A C27A H27B 107.7 . . ?
C27A C28A C28A 131.9(5) . 2_576 ?
C27A C28A H28A 109.5 . . ?
C28A C28A H28A 114.6 2_576 . ?
C27A C28A H28B 109.5 . . ?
C28A C28A H28B 73.2 2_576 . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
C28A C28A H28C 37.4 2_576 . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C28B C27B O9 118.5(5) . . ?
C28B C27B H27C 107.7 . . ?
O9 C27B H27C 107.7 . . ?
C28B C27B H27D 107.7 . . ?
O9 C27B H27D 107.7 . . ?
H27C C27B H27D 107.1 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 B1 N1 C15 -58.49(17) . . . . ?
C16 B1 N1 C15 56.75(17) . . . . ?
C14 B1 N1 C15 178.04(13) . . . . ?
O5 B1 N1 C13 66.87(17) . . . . ?
C16 B1 N1 C13 -177.89(13) . . . . ?
C14 B1 N1 C13 -56.60(17) . . . . ?
C1 C2 O2 C3 179.66(16) . . . . ?
C2 O2 C3 O1 -9.4(3) . . . . ?
C2 O2 C3 C4 170.83(15) . . . . ?
O1 C3 C4 C9 137.7(2) . . . . ?
O2 C3 C4 C9 -42.6(2) . . . . ?
O1 C3 C4 C5 -40.5(3) . . . . ?
O2 C3 C4 C5 139.24(17) . . . . ?
C9 C4 C5 C6 0.4(3) . . . . ?
C3 C4 C5 C6 178.55(16) . . . . ?
C4 C5 C6 C7 2.6(3) . . . . ?
C5 C6 C7 C13 177.17(18) . . . . ?
C5 C6 C7 C8 -3.2(3) . . . . ?
C6 C7 C8 C9 0.9(2) . . . . ?
C13 C7 C8 C9 -179.48(14) . . . . ?
C6 C7 C8 C14 -124.70(18) . . . . ?
C13 C7 C8 C14 54.93(19) . . . . ?
C3 C4 C9 C10 -2.8(3) . . . . ?
C5 C4 C9 C10 175.23(17) . . . . ?
C3 C4 C9 C8 179.24(16) . . . . ?
C5 C4 C9 C8 -2.7(3) . . . . ?
C7 C8 C9 C4 2.1(2) . . . . ?
C14 C8 C9 C4 126.02(18) . . . . ?
C7 C8 C9 C10 -176.00(14) . . . . ?
C14 C8 C9 C10 -52.06(18) . . . . ?
C4 C9 C10 O3 124.70(19) . . . . ?
C8 C9 C10 O3 -57.2(2) . . . . ?
C4 C9 C10 O4 -59.1(2) . . . . ?
C8 C9 C10 O4 119.02(15) . . . . ?
O3 C10 O4 C11 2.2(2) . . . . ?
C9 C10 O4 C11 -173.92(15) . . . . ?
C10 O4 C11 C12 113.2(2) . . . . ?
C15 N1 C13 C7 -176.81(14) . . . . ?
B1 N1 C13 C7 58.31(17) . . . . ?
C6 C7 C13 N1 121.53(18) . . . . ?
C8 C7 C13 N1 -58.11(19) . . . . ?
C9 C8 C14 B1 -179.98(14) . . . . ?
C7 C8 C14 B1 -55.05(18) . . . . ?
O5 B1 C14 C8 -61.27(19) . . . . ?
C16 B1 C14 C8 169.94(13) . . . . ?
N1 B1 C14 C8 54.97(17) . . . . ?
C13 N1 C15 C17 177.29(13) . . . . ?
B1 N1 C15 C17 -57.65(17) . . . . ?
O5 B1 C16 C22 56.33(17) . . . . ?
C14 B1 C16 C22 -171.24(13) . . . . ?
N1 B1 C16 C22 -56.58(17) . . . . ?
N1 C15 C17 C18 -116.27(18) . . . . ?
N1 C15 C17 C22 59.96(19) . . . . ?
C15 C17 C18 C19 179.38(16) . . . . ?
C22 C17 C18 C19 3.4(3) . . . . ?
C17 C18 C19 C20 1.7(3) . . . . ?
C18 C19 C20 C21 -2.3(3) . . . . ?
C18 C19 C20 C26 174.53(16) . . . . ?
C26 C20 C21 C23 0.4(3) . . . . ?
C19 C20 C21 C23 177.12(16) . . . . ?
C26 C20 C21 C22 -178.97(16) . . . . ?
C19 C20 C21 C22 -2.2(3) . . . . ?
C20 C21 C22 C17 6.9(2) . . . . ?
C23 C21 C22 C17 -172.55(14) . . . . ?
C20 C21 C22 C16 -115.95(18) . . . . ?
C23 C21 C22 C16 64.63(18) . . . . ?
C18 C17 C22 C21 -7.4(2) . . . . ?
C15 C17 C22 C21 176.42(14) . . . . ?
C18 C17 C22 C16 117.34(18) . . . . ?
C15 C17 C22 C16 -58.82(18) . . . . ?
B1 C16 C22 C21 -177.01(13) . . . . ?
B1 C16 C22 C17 58.02(17) . . . . ?
C20 C21 C23 O6 -128.3(2) . . . . ?
C22 C21 C23 O6 51.1(2) . . . . ?
C20 C21 C23 O7B 41.4(4) . . . . ?
C22 C21 C23 O7B -139.2(4) . . . . ?
C20 C21 C23 O7C 63.0(4) . . . . ?
C22 C21 C23 O7C -117.6(3) . . . . ?
C20 C21 C23 O7A 63.0(4) . . . . ?
C22 C21 C23 O7A -117.6(3) . . . . ?
O6 C23 O7A C24A 12.8(7) . . . . ?
C21 C23 O7A C24A -178.8(5) . . . . ?
C23 O7A C24A C25A -87.7(7) . . . . ?
O6 C23 O7B C24B 1.2(10) . . . . ?
C21 C23 O7B C24B -168.5(8) . . . . ?
C23 O7B C24B C25B 138.4(8) . . . . ?
O6 C23 O7C C24C 12.8(7) . . . . ?
C21 C23 O7C C24C -178.8(5) . . . . ?
C23 O7C C24C C25C 85.8(9) . . . . ?
C21 C20 C26 O8 47.7(3) . . . . ?
C19 C20 C26 O8 -129.2(2) . . . . ?
C21 C20 C26 O9 -132.82(19) . . . . ?
C19 C20 C26 O9 50.3(2) . . . . ?
O8 C26 O9 C27B -21.3(4) . . . . ?
C20 C26 O9 C27B 159.2(3) . . . . ?
O8 C26 O9 C27A 9.8(4) . . . . ?
C20 C26 O9 C27A -169.7(3) . . . . ?
C26 O9 C27A C28A 78.8(4) . . . . ?
O9 C27A C28A C28A -31.2(9) . . . 2_576 ?
C26 O9 C27B C28B -72.7(8) . . . . ?

_refine_diff_density_max         0.403
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.060

