# Supplementary Information (SI) 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_ag02-106s2
_database_code_depnum_ccdc_archive 'CCDC 2377383'
loop_
_audit_author_name
_audit_author_address
'Michelle Neary'
;Hunter College, CUNY
United States of America
;
_audit_update_record             
;
2024-08-13 deposited with the CCDC.	2024-12-02 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         'C15 H23 B O4'
_chemical_formula_sum            'C15 H23 B O4'
_chemical_formula_weight         278.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   9.1472(4)
_cell_length_b                   9.2824(4)
_cell_length_c                   9.3217(4)
_cell_angle_alpha                97.6080(10)
_cell_angle_beta                 94.6020(10)
_cell_angle_gamma                101.3770(10)
_cell_volume                     764.48(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      4.82
_cell_measurement_theta_max      74.33

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             300
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.686
_shelx_estimated_absorpt_T_min   0.781
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5208
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 with PHOTON III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16111
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.815
_diffrn_reflns_theta_max         74.324
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             3016
_reflns_number_gt                2971
_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-2019 (Sheldrick 2015)'
_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)+(0.0989P)²+0.5772P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         3016
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.1843
_refine_ls_wR_factor_gt          0.1839
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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 0.2887(2) 0.1794(2) 0.4348(2) 0.0190(4) Uani 1 1 d . . . . .
O1 O 0.21175(16) 0.40937(16) 0.92995(15) 0.0308(4) Uani 1 1 d . . . . .
O2 O 0.37406(19) 0.62641(18) 1.00374(17) 0.0407(4) Uani 1 1 d . . . . .
O3 O 0.26899(15) 0.03888(13) 0.46917(13) 0.0233(3) Uani 1 1 d . . . . .
O4 O 0.29332(15) 0.18447(14) 0.28874(14) 0.0251(3) Uani 1 1 d . . . . .
C1 C 0.1537(3) 0.4210(3) 1.0696(2) 0.0376(5) Uani 1 1 d . . . . .
H1A H 0.061816 0.344970 1.065400 0.056 Uiso 1 1 calc R U . . .
H1B H 0.131360 0.519829 1.093766 0.056 Uiso 1 1 calc R U . . .
H1C H 0.228673 0.406237 1.144352 0.056 Uiso 1 1 calc R U . . .
C2 C 0.3235(2) 0.5202(2) 0.9128(2) 0.0245(4) Uani 1 1 d . . . . .
C3 C 0.37620(19) 0.4954(2) 0.76377(19) 0.0227(4) Uani 1 1 d . . . . .
H3A H 0.486998 0.535218 0.774305 0.027 Uiso 1 1 calc R U . . .
C4 C 0.3471(2) 0.3368(2) 0.6889(2) 0.0246(4) Uani 1 1 d . . . . .
H4A H 0.356147 0.255236 0.738254 0.030 Uiso 1 1 calc R U . . .
C5 C 0.30745(18) 0.32289(19) 0.54633(19) 0.0200(4) Uani 1 1 d . . . . .
C6 C 0.2958(2) 0.47269(19) 0.50301(19) 0.0227(4) Uani 1 1 d . . . . .
H6A H 0.200122 0.465286 0.441995 0.027 Uiso 1 1 calc R U . . .
H6B H 0.380071 0.509917 0.448151 0.027 Uiso 1 1 calc R U . . .
C7 C 0.30262(19) 0.57657(19) 0.64916(19) 0.0219(4) Uani 1 1 d . . . . .
H7A H 0.369300 0.675073 0.645680 0.026 Uiso 1 1 calc R U . . .
C8 C 0.1488(2) 0.5980(2) 0.6783(2) 0.0261(4) Uani 1 1 d . . . . .
H8A H 0.075033 0.512149 0.685072 0.031 Uiso 1 1 calc R U . . .
C9 C 0.1084(2) 0.7282(2) 0.6952(2) 0.0347(5) Uani 1 1 d . . . . .
H9A H 0.179108 0.816520 0.689182 0.042 Uiso 1 1 calc R U . . .
H9B H 0.008639 0.733260 0.713466 0.042 Uiso 1 1 calc R U . . .
C10 C 0.2323(2) -0.06366(19) 0.3316(2) 0.0237(4) Uani 1 1 d . . . . .
C11 C 0.3003(2) 0.03480(19) 0.22004(18) 0.0224(4) Uani 1 1 d . . . . .
C12 C 0.0615(2) -0.1104(3) 0.3076(3) 0.0433(6) Uani 1 1 d . . . . .
H12A H 0.031591 -0.183849 0.219163 0.065 Uiso 1 1 calc R U . . .
H12B H 0.018638 -0.023143 0.296835 0.065 Uiso 1 1 calc R U . . .
H12C H 0.024676 -0.154204 0.391311 0.065 Uiso 1 1 calc R U . . .
C13 C 0.3024(3) -0.1963(2) 0.3465(2) 0.0341(5) Uani 1 1 d . . . . .
H13A H 0.296080 -0.256447 0.250629 0.051 Uiso 1 1 calc R U . . .
H13B H 0.248612 -0.256584 0.412162 0.051 Uiso 1 1 calc R U . . .
H13C H 0.407863 -0.161789 0.386314 0.051 Uiso 1 1 calc R U . . .
C14 C 0.2130(3) 0.0049(3) 0.0701(2) 0.0399(5) Uani 1 1 d . . . . .
H14A H 0.211464 -0.096996 0.024774 0.060 Uiso 1 1 calc R U . . .
H14B H 0.261125 0.075060 0.009584 0.060 Uiso 1 1 calc R U . . .
H14C H 0.109959 0.017140 0.078930 0.060 Uiso 1 1 calc R U . . .
C15 C 0.4643(2) 0.0330(2) 0.2057(2) 0.0293(4) Uani 1 1 d . . . . .
H15A H 0.472172 -0.063524 0.153515 0.044 Uiso 1 1 calc R U . . .
H15B H 0.519783 0.049304 0.302850 0.044 Uiso 1 1 calc R U . . .
H15C H 0.506547 0.112017 0.151529 0.044 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 O3 1.365(2) . ?
B1 O4 1.372(2) . ?
B1 C5 1.549(2) . ?
O1 C2 1.336(2) . ?
O1 C1 1.443(2) . ?
O2 C2 1.200(2) . ?
O3 C10 1.465(2) . ?
O4 C11 1.466(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.511(2) . ?
C3 C4 1.506(2) . ?
C3 C7 1.568(3) . ?
C3 H3A 1.0000 . ?
C4 C5 1.332(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.519(2) . ?
C6 C7 1.551(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.501(2) . ?
C7 H7A 1.0000 . ?
C8 C9 1.326(3) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C9 H9B 0.9500 . ?
C10 C13 1.513(3) . ?
C10 C12 1.526(3) . ?
C10 C11 1.560(3) . ?
C11 C14 1.516(3) . ?
C11 C15 1.520(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
O3 B1 O4 113.60(15) . . ?
O3 B1 C5 124.90(16) . . ?
O4 B1 C5 121.49(16) . . ?
C2 O1 C1 115.89(16) . . ?
B1 O3 C10 106.87(13) . . ?
B1 O4 C11 106.85(13) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 O1 124.18(18) . . ?
O2 C2 C3 124.57(18) . . ?
O1 C2 C3 111.24(15) . . ?
C4 C3 C2 116.45(16) . . ?
C4 C3 C7 103.21(14) . . ?
C2 C3 C7 113.81(14) . . ?
C4 C3 H3A 107.6 . . ?
C2 C3 H3A 107.6 . . ?
C7 C3 H3A 107.6 . . ?
C5 C4 C3 112.96(16) . . ?
C5 C4 H4A 123.5 . . ?
C3 C4 H4A 123.5 . . ?
C4 C5 C6 110.46(15) . . ?
C4 C5 B1 126.12(17) . . ?
C6 C5 B1 123.21(15) . . ?
C5 C6 C7 104.79(14) . . ?
C5 C6 H6A 110.8 . . ?
C7 C6 H6A 110.8 . . ?
C5 C6 H6B 110.8 . . ?
C7 C6 H6B 110.8 . . ?
H6A C6 H6B 108.9 . . ?
C8 C7 C6 110.67(15) . . ?
C8 C7 C3 113.49(14) . . ?
C6 C7 C3 103.62(14) . . ?
C8 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C3 C7 H7A 109.6 . . ?
C9 C8 C7 124.69(18) . . ?
C9 C8 H8A 117.7 . . ?
C7 C8 H8A 117.7 . . ?
C8 C9 H9A 120.0 . . ?
C8 C9 H9B 120.0 . . ?
H9A C9 H9B 120.0 . . ?
O3 C10 C13 108.31(15) . . ?
O3 C10 C12 106.45(15) . . ?
C13 C10 C12 110.87(18) . . ?
O3 C10 C11 102.44(13) . . ?
C13 C10 C11 114.42(15) . . ?
C12 C10 C11 113.56(17) . . ?
O4 C11 C14 108.37(15) . . ?
O4 C11 C15 107.43(14) . . ?
C14 C11 C15 109.65(16) . . ?
O4 C11 C10 102.16(13) . . ?
C14 C11 C10 115.41(17) . . ?
C15 C11 C10 113.18(15) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
O4 B1 O3 C10 -9.9(2) . . . . ?
C5 B1 O3 C10 171.12(16) . . . . ?
O3 B1 O4 C11 -9.3(2) . . . . ?
C5 B1 O4 C11 169.66(15) . . . . ?
C1 O1 C2 O2 -1.4(3) . . . . ?
C1 O1 C2 C3 179.36(16) . . . . ?
O2 C2 C3 C4 156.58(19) . . . . ?
O1 C2 C3 C4 -24.2(2) . . . . ?
O2 C2 C3 C7 -83.5(2) . . . . ?
O1 C2 C3 C7 95.67(18) . . . . ?
C2 C3 C4 C5 141.30(17) . . . . ?
C7 C3 C4 C5 15.9(2) . . . . ?
C3 C4 C5 C6 -2.9(2) . . . . ?
C3 C4 C5 B1 171.99(15) . . . . ?
O3 B1 C5 C4 19.3(3) . . . . ?
O4 B1 C5 C4 -159.60(18) . . . . ?
O3 B1 C5 C6 -166.47(16) . . . . ?
O4 B1 C5 C6 14.6(3) . . . . ?
C4 C5 C6 C7 -11.61(19) . . . . ?
B1 C5 C6 C7 173.35(14) . . . . ?
C5 C6 C7 C8 -101.74(16) . . . . ?
C5 C6 C7 C3 20.25(17) . . . . ?
C4 C3 C7 C8 98.62(17) . . . . ?
C2 C3 C7 C8 -28.5(2) . . . . ?
C4 C3 C7 C6 -21.46(17) . . . . ?
C2 C3 C7 C6 -148.59(15) . . . . ?
C6 C7 C8 C9 -120.5(2) . . . . ?
C3 C7 C8 C9 123.5(2) . . . . ?
B1 O3 C10 C13 144.61(16) . . . . ?
B1 O3 C10 C12 -96.12(18) . . . . ?
B1 O3 C10 C11 23.35(17) . . . . ?
B1 O4 C11 C14 145.22(17) . . . . ?
B1 O4 C11 C15 -96.38(17) . . . . ?
B1 O4 C11 C10 22.94(17) . . . . ?
O3 C10 C11 O4 -27.85(16) . . . . ?
C13 C10 C11 O4 -144.82(16) . . . . ?
C12 C10 C11 O4 86.52(18) . . . . ?
O3 C10 C11 C14 -145.19(16) . . . . ?
C13 C10 C11 C14 97.8(2) . . . . ?
C12 C10 C11 C14 -30.8(2) . . . . ?
O3 C10 C11 C15 87.33(16) . . . . ?
C13 C10 C11 C15 -29.6(2) . . . . ?
C12 C10 C11 C15 -158.29(16) . . . . ?

_refine_diff_density_max         0.759
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.074



####################################################################### 
# 
# 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_hv03-153
_database_code_depnum_ccdc_archive 'CCDC 2377384'
loop_
_audit_author_name
_audit_author_address
'Michelle Neary'
;Hunter College, CUNY
United States of America
;
_audit_update_record             
;
2024-08-13 deposited with the CCDC.	2024-12-02 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         'C22 H28 B N O7'
_chemical_formula_sum            'C22 H28 B N O7'
_chemical_formula_weight         429.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.4121(8)
_cell_length_b                   10.4286(5)
_cell_length_c                   13.1111(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.670(2)
_cell_angle_gamma                90
_cell_volume                     2241.84(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9677
_cell_measurement_theta_min      3.69
_cell_measurement_theta_max      74.52

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.774
_shelx_estimated_absorpt_T_min   0.801
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6835
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 with PHOTON III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60423
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         5.026
_diffrn_reflns_theta_max         74.515
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4575
_reflns_number_gt                4403
_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-2019 (Sheldrick 2015)'
_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)+(0.0446P)²+0.7962P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4575
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0907
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 0.34180(7) 0.39271(11) 0.41057(9) 0.0192(2) Uani 1 1 d . . . . .
N1 N 0.11086(6) 0.47632(9) 0.60613(7) 0.0270(2) Uani 1 1 d . . . . .
O1 O 0.13945(7) 0.37658(9) 0.65353(7) 0.0434(2) Uani 1 1 d . . . . .
O2 O 0.09363(5) 0.57009(8) 0.65103(6) 0.03194(19) Uani 1 1 d . . . . .
O3 O 0.05623(5) 0.40196(7) 0.09900(6) 0.02354(17) Uani 1 1 d . . . . .
O4 O 0.11425(4) 0.60046(7) -0.02911(6) 0.02309(17) Uani 1 1 d . . . . .
O5 O 0.20870(5) 0.44644(8) 0.00667(6) 0.02697(18) Uani 1 1 d . . . . .
O6 O 0.35723(4) 0.26468(7) 0.40687(6) 0.02346(17) Uani 1 1 d . . . . .
O7 O 0.38385(4) 0.44894(7) 0.50797(6) 0.02130(16) Uani 1 1 d . . . . .
C1 C 0.09842(6) 0.48425(10) 0.48987(8) 0.0223(2) Uani 1 1 d . . . . .
C2 C 0.10662(6) 0.37341(10) 0.43590(9) 0.0232(2) Uani 1 1 d . . . . .
H2A H 0.116720 0.292947 0.471947 0.028 Uiso 1 1 calc R U . . .
C3 C 0.09961(6) 0.38377(10) 0.32777(8) 0.0214(2) Uani 1 1 d . . . . .
H3A H 0.104158 0.309153 0.288628 0.026 Uiso 1 1 calc R U . . .
C4 C 0.08591(6) 0.50281(10) 0.27556(8) 0.0192(2) Uani 1 1 d . . . . .
C5 C 0.07427(6) 0.61073(10) 0.33111(9) 0.0223(2) Uani 1 1 d . . . . .
H5A H 0.061831 0.690759 0.294620 0.027 Uiso 1 1 calc R U . . .
C6 C 0.08069(6) 0.60245(10) 0.43957(9) 0.0233(2) Uani 1 1 d . . . . .
H6A H 0.073100 0.675884 0.477991 0.028 Uiso 1 1 calc R U . . .
C7 C 0.08719(6) 0.51429(9) 0.16102(8) 0.0190(2) Uani 1 1 d . . . . .
H7A H 0.053422 0.589698 0.125017 0.023 Uiso 1 1 calc R U . . .
C8 C 0.17538(6) 0.52979(9) 0.15601(8) 0.0177(2) Uani 1 1 d . . . . .
C9 C 0.16206(6) 0.53004(9) 0.03519(8) 0.0194(2) Uani 1 1 d . . . . .
C10 C 0.19616(9) 0.44399(13) -0.10879(9) 0.0362(3) Uani 1 1 d . . . . .
H10A H 0.229621 0.376000 -0.124016 0.054 Uiso 1 1 calc R U . . .
H10B H 0.211915 0.526905 -0.130897 0.054 Uiso 1 1 calc R U . . .
H10C H 0.138504 0.427431 -0.149213 0.054 Uiso 1 1 calc R U . . .
C11 C 0.23227(6) 0.42702(9) 0.22179(8) 0.0183(2) Uani 1 1 d . . . . .
H11A H 0.232331 0.340786 0.198472 0.022 Uiso 1 1 calc R U . . .
C12 C 0.28245(6) 0.47179(10) 0.31658(8) 0.0191(2) Uani 1 1 d . . . . .
C13 C 0.26887(6) 0.61387(10) 0.32717(8) 0.0205(2) Uani 1 1 d . . . . .
H13A H 0.321437 0.660333 0.354547 0.025 Uiso 1 1 calc R U . . .
H13B H 0.237710 0.629516 0.376708 0.025 Uiso 1 1 calc R U . . .
C14 C 0.21933(6) 0.65601(9) 0.20994(8) 0.0195(2) Uani 1 1 d . . . . .
H14A H 0.178831 0.724033 0.209882 0.023 Uiso 1 1 calc R U . . .
C15 C 0.27821(7) 0.70313(11) 0.15616(9) 0.0271(2) Uani 1 1 d . . . . .
H15A H 0.311358 0.640736 0.138281 0.033 Uiso 1 1 calc R U . . .
C16 C 0.28755(8) 0.82282(14) 0.13198(12) 0.0432(3) Uani 1 1 d . . . . .
H16A H 0.255648 0.888328 0.148427 0.052 Uiso 1 1 calc R U . . .
H16B H 0.326226 0.844017 0.098014 0.052 Uiso 1 1 calc R U . . .
C17 C 0.42630(6) 0.23570(10) 0.50493(8) 0.0235(2) Uani 1 1 d . . . . .
C18 C 0.42010(6) 0.34442(10) 0.58315(8) 0.0230(2) Uani 1 1 d . . . . .
C19 C 0.41601(8) 0.10073(11) 0.54175(11) 0.0353(3) Uani 1 1 d . . . . .
H19A H 0.416528 0.039387 0.485358 0.053 Uiso 1 1 calc R U . . .
H19B H 0.363983 0.094431 0.554949 0.053 Uiso 1 1 calc R U . . .
H19C H 0.460868 0.081238 0.608696 0.053 Uiso 1 1 calc R U . . .
C20 C 0.50287(7) 0.24416(11) 0.47321(10) 0.0302(2) Uani 1 1 d . . . . .
H20A H 0.497732 0.185571 0.412832 0.045 Uiso 1 1 calc R U . . .
H20B H 0.550609 0.220208 0.535297 0.045 Uiso 1 1 calc R U . . .
H20C H 0.509412 0.332129 0.451159 0.045 Uiso 1 1 calc R U . . .
C21 C 0.36061(7) 0.31428(13) 0.64254(10) 0.0343(3) Uani 1 1 d . . . . .
H21A H 0.352099 0.391263 0.680257 0.051 Uiso 1 1 calc R U . . .
H21B H 0.383043 0.245731 0.695305 0.051 Uiso 1 1 calc R U . . .
H21C H 0.308428 0.286474 0.590245 0.051 Uiso 1 1 calc R U . . .
C22 C 0.50138(7) 0.39003(12) 0.66205(9) 0.0318(3) Uani 1 1 d . . . . .
H22A H 0.491910 0.458661 0.707482 0.048 Uiso 1 1 calc R U . . .
H22B H 0.535412 0.422523 0.621511 0.048 Uiso 1 1 calc R U . . .
H22C H 0.529190 0.318302 0.707982 0.048 Uiso 1 1 calc R U . . .
H3 H 0.0076(11) 0.4041(15) 0.0827(13) 0.040(4) Uiso 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
B1 O6 1.3661(14) . ?
B1 O7 1.3716(13) . ?
B1 C12 1.5522(14) . ?
N1 O1 1.2280(13) . ?
N1 O2 1.2295(13) . ?
N1 C1 1.4680(13) . ?
O3 C7 1.4245(12) . ?
O3 H3 0.801(18) . ?
O4 C9 1.2127(12) . ?
O5 C9 1.3280(12) . ?
O5 C10 1.4551(13) . ?
O6 C17 1.4662(12) . ?
O7 C18 1.4627(12) . ?
C1 C6 1.3829(15) . ?
C1 C2 1.3875(15) . ?
C2 C3 1.3856(15) . ?
C2 H2A 0.9500 . ?
C3 C4 1.3988(14) . ?
C3 H3A 0.9500 . ?
C4 C5 1.3919(14) . ?
C4 C7 1.5142(14) . ?
C5 C6 1.3912(15) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.5673(13) . ?
C7 H7A 1.0000 . ?
C8 C11 1.5161(13) . ?
C8 C9 1.5217(13) . ?
C8 C14 1.5666(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.3397(14) . ?
C11 H11A 0.9500 . ?
C12 C13 1.5141(14) . ?
C13 C14 1.5515(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.5088(14) . ?
C14 H14A 1.0000 . ?
C15 C16 1.3114(18) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C16 H16B 0.9500 . ?
C17 C19 1.5180(15) . ?
C17 C20 1.5270(15) . ?
C17 C18 1.5567(15) . ?
C18 C22 1.5211(14) . ?
C18 C21 1.5234(15) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
O6 B1 O7 113.65(9) . . ?
O6 B1 C12 125.27(9) . . ?
O7 B1 C12 121.08(9) . . ?
O1 N1 O2 123.65(9) . . ?
O1 N1 C1 117.78(9) . . ?
O2 N1 C1 118.55(9) . . ?
C7 O3 H3 107.0(12) . . ?
C9 O5 C10 114.37(8) . . ?
B1 O6 C17 106.47(8) . . ?
B1 O7 C18 106.44(8) . . ?
C6 C1 C2 122.96(9) . . ?
C6 C1 N1 118.46(9) . . ?
C2 C1 N1 118.56(9) . . ?
C3 C2 C1 117.91(9) . . ?
C3 C2 H2A 121.0 . . ?
C1 C2 H2A 121.0 . . ?
C2 C3 C4 120.77(9) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 119.50(9) . . ?
C5 C4 C7 120.55(9) . . ?
C3 C4 C7 119.90(9) . . ?
C6 C5 C4 120.59(9) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C1 C6 C5 118.10(9) . . ?
C1 C6 H6A 120.9 . . ?
C5 C6 H6A 120.9 . . ?
O3 C7 C4 111.85(8) . . ?
O3 C7 C8 104.40(8) . . ?
C4 C7 C8 113.04(8) . . ?
O3 C7 H7A 109.1 . . ?
C4 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C11 C8 C9 115.78(8) . . ?
C11 C8 C14 102.17(7) . . ?
C9 C8 C14 110.40(8) . . ?
C11 C8 C7 111.41(8) . . ?
C9 C8 C7 103.63(7) . . ?
C14 C8 C7 113.85(8) . . ?
O4 C9 O5 122.93(9) . . ?
O4 C9 C8 123.58(9) . . ?
O5 C9 C8 113.49(8) . . ?
O5 C10 H10A 109.5 . . ?
O5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C8 112.25(9) . . ?
C12 C11 H11A 123.9 . . ?
C8 C11 H11A 123.9 . . ?
C11 C12 C13 110.67(8) . . ?
C11 C12 B1 127.11(9) . . ?
C13 C12 B1 121.99(9) . . ?
C12 C13 C14 103.78(8) . . ?
C12 C13 H13A 111.0 . . ?
C14 C13 H13A 111.0 . . ?
C12 C13 H13B 111.0 . . ?
C14 C13 H13B 111.0 . . ?
H13A C13 H13B 109.0 . . ?
C15 C14 C13 108.45(8) . . ?
C15 C14 C8 111.60(8) . . ?
C13 C14 C8 103.50(8) . . ?
C15 C14 H14A 111.0 . . ?
C13 C14 H14A 111.0 . . ?
C8 C14 H14A 111.0 . . ?
C16 C15 C14 125.59(12) . . ?
C16 C15 H15A 117.2 . . ?
C14 C15 H15A 117.2 . . ?
C15 C16 H16A 120.0 . . ?
C15 C16 H16B 120.0 . . ?
H16A C16 H16B 120.0 . . ?
O6 C17 C19 108.67(9) . . ?
O6 C17 C20 106.44(8) . . ?
C19 C17 C20 110.33(9) . . ?
O6 C17 C18 102.08(8) . . ?
C19 C17 C18 115.09(9) . . ?
C20 C17 C18 113.44(9) . . ?
O7 C18 C22 108.48(9) . . ?
O7 C18 C21 106.54(8) . . ?
C22 C18 C21 110.73(9) . . ?
O7 C18 C17 102.04(8) . . ?
C22 C18 C17 114.89(9) . . ?
C21 C18 C17 113.34(9) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
O7 B1 O6 C17 -9.94(11) . . . . ?
C12 B1 O6 C17 170.59(9) . . . . ?
O6 B1 O7 C18 -10.67(11) . . . . ?
C12 B1 O7 C18 168.82(9) . . . . ?
O1 N1 C1 C6 -168.31(10) . . . . ?
O2 N1 C1 C6 10.37(14) . . . . ?
O1 N1 C1 C2 10.40(14) . . . . ?
O2 N1 C1 C2 -170.92(10) . . . . ?
C6 C1 C2 C3 2.49(16) . . . . ?
N1 C1 C2 C3 -176.16(9) . . . . ?
C1 C2 C3 C4 0.93(15) . . . . ?
C2 C3 C4 C5 -3.93(15) . . . . ?
C2 C3 C4 C7 173.65(9) . . . . ?
C3 C4 C5 C6 3.63(15) . . . . ?
C7 C4 C5 C6 -173.94(9) . . . . ?
C2 C1 C6 C5 -2.79(16) . . . . ?
N1 C1 C6 C5 175.87(9) . . . . ?
C4 C5 C6 C1 -0.35(15) . . . . ?
C5 C4 C7 O3 -148.38(9) . . . . ?
C3 C4 C7 O3 34.06(12) . . . . ?
C5 C4 C7 C8 94.12(11) . . . . ?
C3 C4 C7 C8 -83.44(11) . . . . ?
O3 C7 C8 C11 -70.70(9) . . . . ?
C4 C7 C8 C11 51.09(11) . . . . ?
O3 C7 C8 C9 54.45(9) . . . . ?
C4 C7 C8 C9 176.24(8) . . . . ?
O3 C7 C8 C14 174.41(7) . . . . ?
C4 C7 C8 C14 -63.81(10) . . . . ?
C10 O5 C9 O4 -1.50(15) . . . . ?
C10 O5 C9 C8 179.26(9) . . . . ?
C11 C8 C9 O4 174.89(9) . . . . ?
C14 C8 C9 O4 -69.68(12) . . . . ?
C7 C8 C9 O4 52.60(12) . . . . ?
C11 C8 C9 O5 -5.88(12) . . . . ?
C14 C8 C9 O5 109.56(9) . . . . ?
C7 C8 C9 O5 -128.17(9) . . . . ?
C9 C8 C11 C12 138.45(9) . . . . ?
C14 C8 C11 C12 18.43(10) . . . . ?
C7 C8 C11 C12 -103.49(10) . . . . ?
C8 C11 C12 C13 -2.09(11) . . . . ?
C8 C11 C12 B1 172.44(9) . . . . ?
O6 B1 C12 C11 6.17(17) . . . . ?
O7 B1 C12 C11 -173.26(10) . . . . ?
O6 B1 C12 C13 -179.87(9) . . . . ?
O7 B1 C12 C13 0.71(14) . . . . ?
C11 C12 C13 C14 -15.45(11) . . . . ?
B1 C12 C13 C14 169.69(9) . . . . ?
C12 C13 C14 C15 -93.04(9) . . . . ?
C12 C13 C14 C8 25.60(9) . . . . ?
C11 C8 C14 C15 90.11(9) . . . . ?
C9 C8 C14 C15 -33.59(11) . . . . ?
C7 C8 C14 C15 -149.65(8) . . . . ?
C11 C8 C14 C13 -26.32(9) . . . . ?
C9 C8 C14 C13 -150.02(8) . . . . ?
C7 C8 C14 C13 93.92(9) . . . . ?
C13 C14 C15 C16 -109.07(13) . . . . ?
C8 C14 C15 C16 137.55(12) . . . . ?
B1 O6 C17 C19 146.61(10) . . . . ?
B1 O6 C17 C20 -94.56(10) . . . . ?
B1 O6 C17 C18 24.60(10) . . . . ?
B1 O7 C18 C22 146.67(9) . . . . ?
B1 O7 C18 C21 -94.08(10) . . . . ?
B1 O7 C18 C17 25.00(10) . . . . ?
O6 C17 C18 O7 -29.93(9) . . . . ?
C19 C17 C18 O7 -147.43(9) . . . . ?
C20 C17 C18 O7 84.16(10) . . . . ?
O6 C17 C18 C22 -147.07(9) . . . . ?
C19 C17 C18 C22 95.42(11) . . . . ?
C20 C17 C18 C22 -32.98(12) . . . . ?
O6 C17 C18 C21 84.22(10) . . . . ?
C19 C17 C18 C21 -33.28(12) . . . . ?
C20 C17 C18 C21 -161.69(9) . . . . ?

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
O3 H3 O4 0.801(18) 1.998(18) 2.7964(11) 174.4(16) 3_565 yes

_refine_diff_density_max         0.331
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.042



