# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_jism_20210331_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc28ppj6
_database_code_depnum_ccdc_archive 'CCDC 2106218'
loop_
_audit_author_name
_audit_author_address
MP-G
;Guangdong University of Technology
China
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-08-14 downloaded from the CCDC.
;
_audit_creation_date             2021-03-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H2 O, C8 H9 B O4'
_chemical_formula_sum            'C8 H11 B O5'
_chemical_formula_weight         197.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6172(3)
_cell_length_b                   10.4308(4)
_cell_length_c                   12.1320(5)
_cell_angle_alpha                72.103(2)
_cell_angle_beta                 75.725(2)
_cell_angle_gamma                74.526(2)
_cell_volume                     983.86(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5770
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.09
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1529 before and 0.0437 after correction.
The Ratio of minimum to maximum transmission is 0.9292.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14529
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.512
_diffrn_reflns_theta_min         2.493
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3811
_reflns_number_total             5849
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         5849
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0712P)²+0.2527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1706
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O9(H9A,H9B), O10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C7(H7), C13(H13), C5(H5A), C14(H14), C8(H8), C11(H11), C4(H4A)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C1(H1A,H1B,H1C)
2.d Idealised tetrahedral OH refined as rotating group:
 O5(H5), O3(H3), O4(H4), O6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O9 O 0.93830(14) 0.54937(14) 0.67330(10) 0.0460(3) Uani 1 1 d . . . . .
H9A H 0.897252 0.577441 0.736055 0.069 Uiso 1 1 d G . . . .
H9B H 0.997993 0.468081 0.691136 0.069 Uiso 1 1 d G . . . .
O5 O 0.57728(14) 0.82624(13) 0.26682(10) 0.0476(3) Uani 1 1 d . . . . .
H5 H 0.550180 0.786676 0.337110 0.071 Uiso 1 1 calc GR . . . .
O3 O 0.71469(15) 0.60917(15) 0.53467(10) 0.0521(3) Uani 1 1 d . . . . .
H3 H 0.766231 0.575375 0.589925 0.078 Uiso 1 1 calc GR . . . .
O8 O 1.16855(16) 0.95704(14) -0.29751(10) 0.0522(3) Uani 1 1 d . . . . .
O4 O 0.45632(15) 0.68137(15) 0.49581(10) 0.0512(3) Uani 1 1 d . . . . .
H4 H 0.359983 0.674665 0.524547 0.077 Uiso 1 1 calc GR . . . .
O6 O 0.83894(15) 0.69158(14) 0.30479(10) 0.0526(3) Uani 1 1 d . . . . .
H6 H 0.784418 0.668186 0.371590 0.079 Uiso 1 1 calc GR . . . .
O1 O 0.43769(17) 0.23777(13) 1.11868(10) 0.0497(3) Uani 1 1 d . . . . .
O2 O 0.18925(17) 0.37535(15) 1.12164(11) 0.0576(4) Uani 1 1 d . . . . .
O7 O 0.92278(18) 1.07486(18) -0.33328(12) 0.0781(5) Uani 1 1 d . . . . .
O10 O 0.1372(2) 0.7264(2) 0.53295(17) 0.0961(7) Uani 1 1 d . . . . .
H10A H 0.069893 0.674497 0.574571 0.144 Uiso 1 1 d G . . . .
H10B H 0.111472 0.764885 0.464462 0.144 Uiso 1 1 d G . . . .
C12 C 0.9464(2) 0.94102(16) -0.13870(13) 0.0373(3) Uani 1 1 d . . . . .
C6 C 0.48945(19) 0.53264(17) 0.70727(13) 0.0373(3) Uani 1 1 d . . . . .
C10 C 0.71922(19) 0.93668(17) 0.02237(14) 0.0393(4) Uani 1 1 d . . . . .
H10 H 0.608684 0.969626 0.051393 0.047 Uiso 1 1 calc R . . . .
C3 C 0.3842(2) 0.40281(16) 0.94388(13) 0.0364(3) Uani 1 1 d . . . . .
C7 C 0.5925(2) 0.42258(17) 0.77058(15) 0.0417(4) Uani 1 1 d . . . . .
H7 H 0.699090 0.391234 0.732896 0.050 Uiso 1 1 calc R . . . .
C13 C 1.0456(2) 0.84340(17) -0.06447(14) 0.0395(4) Uani 1 1 d . . . . .
H13 H 1.156708 0.812283 -0.093361 0.047 Uiso 1 1 calc R . . . .
C9 C 0.81565(19) 0.83755(16) 0.09838(13) 0.0357(3) Uani 1 1 d . . . . .
C5 C 0.3311(2) 0.57413(18) 0.76516(14) 0.0441(4) Uani 1 1 d . . . . .
H5A H 0.258629 0.647029 0.724114 0.053 Uiso 1 1 calc R . . . .
C14 C 0.9796(2) 0.79222(17) 0.05239(14) 0.0400(4) Uani 1 1 d . . . . .
H14 H 1.046863 0.725282 0.101983 0.048 Uiso 1 1 calc R . . . .
C15 C 1.0086(2) 0.99851(18) -0.26527(14) 0.0436(4) Uani 1 1 d . . . . .
C8 C 0.5419(2) 0.35830(17) 0.88761(14) 0.0409(4) Uani 1 1 d . . . . .
H8 H 0.613870 0.284939 0.928680 0.049 Uiso 1 1 calc R . . . .
C2 C 0.3250(2) 0.33888(17) 1.06940(14) 0.0402(4) Uani 1 1 d . . . . .
C11 C 0.7829(2) 0.98752(17) -0.09488(14) 0.0405(4) Uani 1 1 d . . . . .
H11 H 0.715533 1.053564 -0.144900 0.049 Uiso 1 1 calc R . . . .
C4 C 0.2780(2) 0.51027(18) 0.88207(14) 0.0425(4) Uani 1 1 d . . . . .
H4A H 0.170460 0.539647 0.919315 0.051 Uiso 1 1 calc R . . . .
C16 C 1.2355(3) 1.0070(2) -0.42059(16) 0.0601(5) Uani 1 1 d . . . . .
H16A H 1.176358 0.985270 -0.468648 0.090 Uiso 1 1 calc GR . . . .
H16B H 1.350249 0.963352 -0.435982 0.090 Uiso 1 1 calc GR . . . .
H16C H 1.224836 1.106017 -0.439704 0.090 Uiso 1 1 calc GR . . . .
C1 C 0.3915(3) 0.1685(2) 1.24095(15) 0.0571(5) Uani 1 1 d . . . . .
H1A H 0.288217 0.141413 1.252388 0.086 Uiso 1 1 calc GR . . . .
H1B H 0.380054 0.230197 1.289472 0.086 Uiso 1 1 calc GR . . . .
H1C H 0.475358 0.087271 1.263143 0.086 Uiso 1 1 calc GR . . . .
B2 B 0.7389(2) 0.78115(19) 0.23127(15) 0.0372(4) Uani 1 1 d . . . . .
B1 B 0.5532(2) 0.6079(2) 0.57647(16) 0.0403(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
O9 H9A 0.8600 . ?
O9 H9B 0.8601 . ?
O5 H5 0.8300 . ?
O5 B2 1.351(2) . ?
O3 H3 0.8300 . ?
O3 B1 1.361(2) . ?
O8 C15 1.326(2) . ?
O8 C16 1.446(2) . ?
O4 H4 0.8300 . ?
O4 B1 1.357(2) . ?
O6 H6 0.8300 . ?
O6 B2 1.360(2) . ?
O1 C2 1.329(2) . ?
O1 C1 1.444(2) . ?
O2 C2 1.208(2) . ?
O7 C15 1.202(2) . ?
O10 H10A 0.8601 . ?
O10 H10B 0.8599 . ?
C12 C13 1.389(2) . ?
C12 C15 1.485(2) . ?
C12 C11 1.388(2) . ?
C6 C7 1.395(2) . ?
C6 C5 1.393(2) . ?
C6 B1 1.572(2) . ?
C10 H10 0.9400 . ?
C10 C9 1.394(2) . ?
C10 C11 1.383(2) . ?
C3 C8 1.389(2) . ?
C3 C2 1.483(2) . ?
C3 C4 1.389(2) . ?
C7 H7 0.9400 . ?
C7 C8 1.386(2) . ?
C13 H13 0.9400 . ?
C13 C14 1.385(2) . ?
C9 C14 1.395(2) . ?
C9 B2 1.575(2) . ?
C5 H5A 0.9400 . ?
C5 C4 1.388(2) . ?
C14 H14 0.9400 . ?
C8 H8 0.9400 . ?
C11 H11 0.9400 . ?
C4 H4A 0.9400 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?

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
H9A O9 H9B 109.5 . . ?
B2 O5 H5 109.5 . . ?
B1 O3 H3 109.5 . . ?
C15 O8 C16 116.35(14) . . ?
B1 O4 H4 109.5 . . ?
B2 O6 H6 109.5 . . ?
C2 O1 C1 116.99(15) . . ?
H10A O10 H10B 109.5 . . ?
C13 C12 C15 122.32(15) . . ?
C11 C12 C13 119.80(14) . . ?
C11 C12 C15 117.88(14) . . ?
C7 C6 B1 120.49(14) . . ?
C5 C6 C7 117.54(14) . . ?
C5 C6 B1 121.96(14) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C11 C10 C9 121.31(15) . . ?
C8 C3 C2 121.73(14) . . ?
C8 C3 C4 119.75(14) . . ?
C4 C3 C2 118.52(15) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.70(15) . . ?
C8 C7 H7 119.2 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.53(15) . . ?
C14 C13 H13 120.2 . . ?
C10 C9 C14 117.69(14) . . ?
C10 C9 B2 120.01(14) . . ?
C14 C9 B2 122.30(14) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 C6 121.51(15) . . ?
C4 C5 H5A 119.2 . . ?
C13 C14 C9 121.65(14) . . ?
C13 C14 H14 119.2 . . ?
C9 C14 H14 119.2 . . ?
O8 C15 C12 113.87(14) . . ?
O7 C15 O8 122.56(16) . . ?
O7 C15 C12 123.56(16) . . ?
C3 C8 H8 120.2 . . ?
C7 C8 C3 119.67(15) . . ?
C7 C8 H8 120.2 . . ?
O1 C2 C3 112.78(14) . . ?
O2 C2 O1 123.53(15) . . ?
O2 C2 C3 123.69(15) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.01(14) . . ?
C10 C11 H11 120.0 . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 C3 119.81(15) . . ?
C5 C4 H4A 120.1 . . ?
O8 C16 H16A 109.5 . . ?
O8 C16 H16B 109.5 . . ?
O8 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O5 B2 O6 123.33(15) . . ?
O5 B2 C9 118.22(14) . . ?
O6 B2 C9 118.45(15) . . ?
O3 B1 C6 121.91(14) . . ?
O4 B1 O3 113.22(15) . . ?
O4 B1 C6 124.82(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20210416_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2106216'
loop_
_audit_author_name
_audit_author_address
'Xuwei Luo'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2021-08-29 deposited with the CCDC.	2022-08-14 downloaded from the CCDC.
;
_audit_creation_date             2021-04-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H9 B O4'
_chemical_formula_sum            'C4.50 H4.50 B4.50 O4.50'
_chemical_formula_weight         179.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   5.9989(3)
_cell_length_b                   21.9945(11)
_cell_length_c                   7.0571(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.832(2)
_cell_angle_gamma                90
_cell_volume                     914.54(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5330
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      3.46
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1036 before and 0.0455 after correction.
The Ratio of minimum to maximum transmission is 0.8730.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10887
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.406
_diffrn_reflns_theta_min         3.458
_diffrn_ambient_temperature      230.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1633
_reflns_number_total             1869
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1869
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0598P)²+0.2027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1154
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2A), C5(H5), C3(H3), C6(H6)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.60236(16) 0.42914(4) 0.53696(16) 0.0491(3) Uani 1 1 d . . . . .
H1 H 0.671248 0.398659 0.586674 0.074 Uiso 1 1 calc GR . . . .
O4 O 0.26391(17) 0.11729(4) 0.35416(15) 0.0465(3) Uani 1 1 d . . . . .
O2 O 0.25866(18) 0.45529(4) 0.34066(17) 0.0535(3) Uani 1 1 d . . . . .
H2 H 0.310946 0.489224 0.376238 0.080 Uiso 1 1 calc GR . . . .
O3 O -0.09754(17) 0.14624(5) 0.26921(17) 0.0544(3) Uani 1 1 d . . . . .
C4 C 0.1876(2) 0.22204(5) 0.33738(17) 0.0321(3) Uani 1 1 d . . . . .
C1 C 0.3300(2) 0.34346(5) 0.38741(17) 0.0335(3) Uani 1 1 d . . . . .
C2 C 0.4827(2) 0.29535(5) 0.43189(19) 0.0358(3) Uani 1 1 d . . . . .
H2A H 0.636306 0.303981 0.480447 0.043 Uiso 1 1 calc R . . . .
C5 C 0.0326(2) 0.26921(6) 0.28990(19) 0.0375(3) Uani 1 1 d . . . . .
H5 H -0.120901 0.260426 0.241724 0.045 Uiso 1 1 calc R . . . .
C3 C 0.4144(2) 0.23530(5) 0.40650(18) 0.0348(3) Uani 1 1 d . . . . .
H3 H 0.520890 0.203731 0.435882 0.042 Uiso 1 1 calc R . . . .
C6 C 0.1038(2) 0.32887(6) 0.31333(18) 0.0377(3) Uani 1 1 d . . . . .
H6 H -0.002159 0.360322 0.278747 0.045 Uiso 1 1 calc R . . . .
C7 C 0.1014(2) 0.15870(6) 0.31535(18) 0.0369(3) Uani 1 1 d . . . . .
C8 C 0.1908(3) 0.05454(6) 0.3432(3) 0.0590(4) Uani 1 1 d . . . . .
H8A H 0.112791 0.045518 0.212990 0.088 Uiso 1 1 calc GR . . . .
H8B H 0.088510 0.047814 0.432534 0.088 Uiso 1 1 calc GR . . . .
H8C H 0.321891 0.028180 0.376711 0.088 Uiso 1 1 calc GR . . . .
B1 B 0.4030(2) 0.41170(6) 0.4232(2) 0.0379(3) 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 H1 0.8300 . ?
O1 B1 1.3644(16) . ?
O4 C7 1.3246(16) . ?
O4 C8 1.4460(16) . ?
O2 H2 0.8300 . ?
O2 B1 1.3485(17) . ?
O3 C7 1.2079(16) . ?
C4 C5 1.3912(18) . ?
C4 C3 1.3873(17) . ?
C4 C7 1.4839(17) . ?
C1 C2 1.3963(17) . ?
C1 C6 1.3968(18) . ?
C1 B1 1.5705(18) . ?
C2 H2A 0.9400 . ?
C2 C3 1.3847(17) . ?
C5 H5 0.9400 . ?
C5 C6 1.3801(18) . ?
C3 H3 0.9400 . ?
C6 H6 0.9400 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?

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 H1 109.5 . . ?
C7 O4 C8 116.17(12) . . ?
B1 O2 H2 109.5 . . ?
C5 C4 C7 118.11(11) . . ?
C3 C4 C5 119.64(11) . . ?
C3 C4 C7 122.24(11) . . ?
C2 C1 C6 117.42(11) . . ?
C2 C1 B1 122.45(11) . . ?
C6 C1 B1 120.11(11) . . ?
C1 C2 H2A 119.1 . . ?
C3 C2 C1 121.86(11) . . ?
C3 C2 H2A 119.1 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.18(12) . . ?
C6 C5 H5 119.9 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.54(11) . . ?
C2 C3 H3 120.2 . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.33(11) . . ?
C5 C6 H6 119.3 . . ?
O4 C7 C4 113.29(11) . . ?
O3 C7 O4 123.45(12) . . ?
O3 C7 C4 123.25(12) . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 B1 C1 123.40(11) . . ?
O2 B1 O1 118.35(11) . . ?
O2 B1 C1 118.23(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_m3
_database_code_depnum_ccdc_archive 'CCDC 2143084'
loop_
_audit_author_name
_audit_author_address
MP-H
;Guangdong University of Technology
China
;
_audit_update_record             
;
2022-01-19 deposited with the CCDC.	2022-08-14 downloaded from the CCDC.
;
_audit_creation_date             2022-01-10
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H9 B O4, H2 O'
_chemical_formula_sum            'C8 H11 B O5'
_chemical_formula_weight         197.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5560(4)
_cell_length_b                   12.6488(5)
_cell_length_c                   20.6605(13)
_cell_angle_alpha                94.346(5)
_cell_angle_beta                 90.749(4)
_cell_angle_gamma                118.286(4)
_cell_volume                     2876.7(3)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    5263
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.8730
_cell_measurement_theta_min      3.9910
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19349
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         2.148
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00  -7.00   1.00    1.50    --  -40.73 125.00  30.00   84
  2  ω    -39.00 -12.00   1.00    1.50    --  -40.73 125.00 150.00   27
  3  ω   -118.00   0.00   1.00    1.50    --  -40.73 -19.00 -60.00  118
  4  ω   -112.00 -35.00   1.00    1.50    --  -40.73 -38.00-120.00   77
  5  ω     23.00  52.00   1.00    1.50    --   40.73-125.00-150.00   29
  6  ω     38.00  97.00   1.00    1.50    --   40.73-125.00 -60.00   59
  7  ω     81.00 127.00   1.00    3.50    --  107.58 -45.00   0.00   46
  8  ω     80.00 178.00   1.00    3.50    --  107.58  30.00 -60.00   98
  9  ω    141.00 168.00   1.00    3.50    --  107.58 125.00 -60.00   27
 10  ω    124.00 178.00   1.00    3.50    --  107.58 125.00 -90.00   54
 11  ω     94.00 127.00   1.00    3.50    --  107.58 125.00-150.00   33
 12  ω     82.00 176.00   1.00    3.50    --  107.58  30.00  30.00   94
 13  ω    111.00 178.00   1.00    3.50    --  107.58 125.00 150.00   67
 14  ω     94.00 122.00   1.00    3.50    --  107.58 -30.00 120.00   28
 15  ω     37.00 106.00   1.00    3.50    --  107.58-125.00 120.00   69
 16  ω     42.00  67.00   1.00    3.50    --  107.58 -45.00   0.00   25
 17  ω     73.00 109.00   1.00    3.50    --  107.58 -94.00 -60.00   36
 18  ω     92.00 122.00   1.00    3.50    --  107.58-125.00-150.00   30
 19  ω     37.00 122.00   1.00    3.50    --  107.58 -45.00-120.00   85
 20  ω     31.00 109.00   1.00    3.50    --  107.58 -94.00-120.00   78
 21  ω     32.00  90.00   1.00    3.50    --  107.58 -30.00 120.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0845621000
_diffrn_orient_matrix_UB_12      -0.0507837000
_diffrn_orient_matrix_UB_13      -0.0226809000
_diffrn_orient_matrix_UB_21      -0.0842845000
_diffrn_orient_matrix_UB_22      -0.1206575000
_diffrn_orient_matrix_UB_23      0.0269743000
_diffrn_orient_matrix_UB_31      -0.0722459000
_diffrn_orient_matrix_UB_32      -0.0464751000
_diffrn_orient_matrix_UB_33      -0.0660874000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6628
_reflns_number_total             10143
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.252
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.489
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         10143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1937
_refine_ls_R_factor_gt           0.1657
_refine_ls_restrained_S_all      1.489
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3787
_refine_ls_wR_factor_ref         0.4105
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O5(H5A,H5B), O14(H14A,H14B), O19(H19D,H19E), O20(H20A,H20B), O21(H21A,H21B),
 O26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C16(H16), C17(H17),
 C22(H22), C23(H23), C25(H25), C26(H26), C31(H31), C32(H32), C34(H34), C35(H35),
  C41(H41), C42(H42), C44(H44), C45(H45), C49(H49), C50(H50), C51(H51), C52(H52)
2.c Tetrahedral OH refined with riding coordinates:
 O4(H4), O6(H6A), O11(H11), O16(H16A), O25(H25A), O28(H28)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C19(H19A,H19B,H19C), C28(H28A,H28B,H28C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C54(H54A,H54B,H54C)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O7(H7), O10(H10), O15(H15), O24(H24), O27(H27)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6853(3) -0.0623(3) 0.26380(17) 0.0295(7) Uani 1 1 d . . . . .
O2 O 0.8404(3) 0.1226(3) 0.28465(18) 0.0308(8) Uani 1 1 d . . . . .
O3 O 0.4900(3) 0.4107(3) 0.24845(16) 0.0271(7) Uani 1 1 d . . . . .
H3 H 0.442067 0.436571 0.242930 0.041 Uiso 1 1 calc R U . . .
O4 O 0.3064(2) 0.2315(2) 0.22891(15) 0.0234(7) Uani 1 1 d . . . . .
H4 H 0.279745 0.158239 0.226872 0.035 Uiso 1 1 calc R U . . .
C1 C 0.9198(4) 0.0685(4) 0.2867(3) 0.0350(11) Uani 1 1 d . . . . .
H1A H 0.910517 0.021661 0.246193 0.052 Uiso 1 1 calc R U . . .
H1B H 0.898883 0.017133 0.321511 0.052 Uiso 1 1 calc R U . . .
H1C H 1.002317 0.130826 0.293768 0.052 Uiso 1 1 calc R U . . .
C2 C 0.7240(4) 0.0452(4) 0.2716(2) 0.0223(9) Uani 1 1 d . . . . .
C4 C 0.6482(4) 0.1070(4) 0.2671(2) 0.0215(9) Uani 1 1 d . . . . .
C5 C 0.5271(4) 0.0388(3) 0.2475(2) 0.0198(8) Uani 1 1 d . . . . .
H5 H 0.493304 -0.044326 0.238798 0.024 Uiso 1 1 calc R U . . .
C6 C 0.4555(4) 0.0951(4) 0.2407(2) 0.0209(8) Uani 1 1 d . . . . .
H6 H 0.373939 0.048773 0.227704 0.025 Uiso 1 1 calc R U . . .
C7 C 0.5047(4) 0.2199(4) 0.2532(2) 0.0214(9) Uani 1 1 d . . . . .
C8 C 0.6236(4) 0.2857(4) 0.2766(2) 0.0285(10) Uani 1 1 d . . . . .
H8 H 0.655861 0.367997 0.288180 0.034 Uiso 1 1 calc R U . . .
C9 C 0.6972(4) 0.2299(4) 0.2833(3) 0.0324(11) Uani 1 1 d . . . . .
H9 H 0.777821 0.275337 0.298360 0.039 Uiso 1 1 calc R U . . .
B10 B 0.4291(4) 0.2880(4) 0.2432(2) 0.0209(9) Uani 1 1 d . . . . .
O5 O 0.1603(3) -0.0005(3) 0.19278(16) 0.0300(7) Uani 1 1 d G . . . .
H5A H 0.109563 -0.058565 0.212636 0.045 Uiso 1 1 d G U . . .
H5B H 0.124538 -0.008367 0.156125 0.045 Uiso 1 1 d G U . . .
O6 O 1.3433(3) 0.5115(2) 0.22772(15) 0.0246(7) Uani 1 1 d . . . . .
H6A H 1.370913 0.584619 0.227239 0.037 Uiso 1 1 calc R U . . .
O7 O 1.1600(3) 0.3377(3) 0.23770(16) 0.0247(7) Uani 1 1 d . . . . .
H7 H 1.205861 0.309089 0.231362 0.037 Uiso 1 1 calc R U . . .
O8 O 0.9771(3) 0.8239(3) 0.25586(16) 0.0290(7) Uani 1 1 d . . . . .
O9 O 0.8209(3) 0.6462(3) 0.27250(16) 0.0281(7) Uani 1 1 d . . . . .
C12 C 1.1477(4) 0.5306(4) 0.2410(2) 0.0202(8) Uani 1 1 d . . . . .
C13 C 1.0230(4) 0.4677(4) 0.2507(2) 0.0301(10) Uani 1 1 d . . . . .
H13 H 0.985986 0.384758 0.253048 0.036 Uiso 1 1 calc R U . . .
C14 C 0.9536(4) 0.5273(4) 0.2569(2) 0.0297(10) Uani 1 1 d . . . . .
H14 H 0.870936 0.484093 0.262549 0.036 Uiso 1 1 calc R U . . .
C15 C 1.0088(4) 0.6512(4) 0.2547(2) 0.0198(8) Uani 1 1 d . . . . .
C16 C 1.1303(4) 0.7146(4) 0.2435(2) 0.0235(9) Uani 1 1 d . . . . .
H16 H 1.166334 0.797245 0.240416 0.028 Uiso 1 1 calc R U . . .
C17 C 1.1992(4) 0.6547(4) 0.2368(2) 0.0233(9) Uani 1 1 d . . . . .
H17 H 1.281153 0.698350 0.229333 0.028 Uiso 1 1 calc R U . . .
C18 C 0.9370(4) 0.7177(4) 0.26085(19) 0.0198(8) Uani 1 1 d . . . . .
C19 C 0.7456(4) 0.7058(4) 0.2774(2) 0.0304(10) Uani 1 1 d . . . . .
H19A H 0.737374 0.731096 0.235879 0.046 Uiso 1 1 calc R U . . .
H19B H 0.782959 0.774792 0.308854 0.046 Uiso 1 1 calc R U . . .
H19C H 0.667015 0.650494 0.290845 0.046 Uiso 1 1 calc R U . . .
B11 B 1.2221(4) 0.4598(4) 0.2349(2) 0.0189(9) Uani 1 1 d . . . . .
O10 O 0.9099(3) 0.7744(3) 0.42533(17) 0.0289(7) Uani 1 1 d . . . . .
H10 H 0.862201 0.801555 0.427772 0.043 Uiso 1 1 calc R U . . .
O11 O 0.7282(3) 0.5995(3) 0.43727(16) 0.0286(7) Uani 1 1 d . . . . .
H11 H 0.702581 0.526902 0.438871 0.043 Uiso 1 1 calc R U . . .
O12 O 1.0963(3) 0.2912(3) 0.40661(18) 0.0348(8) Uani 1 1 d . . . . .
O13 O 1.2539(3) 0.4704(3) 0.39409(17) 0.0302(8) Uani 1 1 d . . . . .
C21 C 0.9256(4) 0.5833(4) 0.4221(2) 0.0256(9) Uani 1 1 d . . . . .
C22 C 1.0501(4) 0.6469(4) 0.4151(2) 0.0314(10) Uani 1 1 d . . . . .
H22 H 1.087097 0.730219 0.414231 0.038 Uiso 1 1 calc R U . . .
C23 C 1.1203(4) 0.5885(4) 0.4094(2) 0.0281(10) Uani 1 1 d . . . . .
H23 H 1.203474 0.632714 0.405517 0.034 Uiso 1 1 calc R U . . .
C24 C 1.0659(4) 0.4646(4) 0.4095(2) 0.0239(9) Uani 1 1 d . . . . .
C25 C 0.9419(4) 0.3991(4) 0.4167(2) 0.0263(9) Uani 1 1 d . . . . .
H25 H 0.905459 0.315799 0.417504 0.032 Uiso 1 1 calc R U . . .
C26 C 0.8724(4) 0.4580(4) 0.4228(2) 0.0270(10) Uani 1 1 d . . . . .
H26 H 0.789459 0.413484 0.427306 0.032 Uiso 1 1 calc R U . . .
C27 C 1.1379(4) 0.3982(4) 0.4038(2) 0.0250(9) Uani 1 1 d . . . . .
C28 C 1.3298(4) 0.4103(4) 0.3903(3) 0.0352(11) Uani 1 1 d . . . . .
H28A H 1.293190 0.341139 0.358968 0.053 Uiso 1 1 calc R U . . .
H28B H 1.336853 0.385139 0.432143 0.053 Uiso 1 1 calc R U . . .
H28C H 1.408871 0.465446 0.377429 0.053 Uiso 1 1 calc R U . . .
B20 B 0.8491(5) 0.6533(4) 0.4283(2) 0.0245(10) Uani 1 1 d . . . . .
O14 O 0.5868(3) 0.3780(3) 0.47020(19) 0.0371(8) Uani 1 1 d G . . . .
H14A H 0.530488 0.319591 0.446775 0.056 Uiso 1 1 d G U . . .
H14B H 0.558224 0.374659 0.507486 0.056 Uiso 1 1 d G U . . .
O15 O 0.5802(3) -0.2977(3) 0.42109(18) 0.0330(8) Uani 1 1 d . . . . .
H15 H 0.627835 -0.324820 0.422273 0.049 Uiso 1 1 calc R U . . .
O16 O 0.7652(3) -0.1199(3) 0.43929(17) 0.0295(7) Uani 1 1 d . . . . .
H16A H 0.792710 -0.046575 0.441054 0.044 Uiso 1 1 calc R U . . .
O17 O 0.3880(3) 0.1780(3) 0.40856(18) 0.0356(8) Uani 1 1 d . . . . .
O18 O 0.2353(3) -0.0067(3) 0.38145(17) 0.0316(8) Uani 1 1 d . . . . .
C30 C 0.5683(4) -0.1053(4) 0.4173(2) 0.0254(9) Uani 1 1 d . . . . .
C31 C 0.4490(4) -0.1711(4) 0.3900(2) 0.0283(10) Uani 1 1 d . . . . .
H31 H 0.417576 -0.252263 0.375579 0.034 Uiso 1 1 calc R U . . .
C32 C 0.3773(4) -0.1135(4) 0.3847(2) 0.0312(10) Uani 1 1 d . . . . .
H32 H 0.297029 -0.157828 0.368937 0.037 Uiso 1 1 calc R U . . .
C33 C 0.4260(4) 0.0091(4) 0.4029(2) 0.0258(9) Uani 1 1 d . . . . .
C34 C 0.5456(4) 0.0752(4) 0.4258(2) 0.0262(9) Uani 1 1 d . . . . .
H34 H 0.578944 0.157800 0.436563 0.031 Uiso 1 1 calc R U . . .
C35 C 0.6163(4) 0.0186(4) 0.4329(2) 0.0259(9) Uani 1 1 d . . . . .
H35 H 0.696672 0.064028 0.448304 0.031 Uiso 1 1 calc R U . . .
C36 C 0.3508(4) 0.0714(4) 0.3982(2) 0.0255(9) Uani 1 1 d . . . . .
C37 C 0.1553(5) 0.0479(5) 0.3781(3) 0.0418(13) Uani 1 1 d . . . . .
H37A H 0.175855 0.097329 0.342436 0.063 Uiso 1 1 calc R U . . .
H37B H 0.165145 0.096684 0.417934 0.063 Uiso 1 1 calc R U . . .
H37C H 0.072687 -0.014482 0.371703 0.063 Uiso 1 1 calc R U . . .
B29 B 0.6430(5) -0.1748(4) 0.4264(2) 0.0257(10) Uani 1 1 d . . . . .
O19 O 0.9144(3) 0.1110(3) 0.46840(18) 0.0360(8) Uani 1 1 d G . . . .
H19D H 0.961672 0.169407 0.447548 0.054 Uiso 1 1 d G U . . .
H19E H 0.952965 0.121989 0.504538 0.054 Uiso 1 1 d G U . . .
O20 O 0.4891(3) -0.2647(3) 0.20264(18) 0.0316(8) Uani 1 1 d G . . . .
H20A H 0.541498 -0.214259 0.231193 0.047 Uiso 1 1 d G U . . .
H20B H 0.525995 -0.252090 0.167528 0.047 Uiso 1 1 d G U . . .
O21 O 0.6543(3) 0.4907(3) 0.13994(16) 0.0303(7) Uani 1 1 d G . . . .
H21A H 0.600190 0.430781 0.116263 0.045 Uiso 1 1 d G U . . .
H21B H 0.623666 0.486708 0.176724 0.045 Uiso 1 1 d G U . . .
O22 O 0.2977(3) 0.1095(3) 0.06084(15) 0.0252(7) Uani 1 1 d . . . . .
O23 O 0.4577(3) 0.2927(3) 0.07685(16) 0.0284(7) Uani 1 1 d . . . . .
O24 O 0.6442(2) -0.1873(2) 0.09554(15) 0.0228(7) Uani 1 1 d . . . . .
H24 H 0.692150 -0.213888 0.098100 0.034 Uiso 1 1 calc R U . . .
O25 O 0.8292(3) -0.0098(2) 0.10530(15) 0.0240(7) Uani 1 1 d . . . . .
H25A H 0.856976 0.063452 0.106006 0.036 Uiso 1 1 calc R U . . .
C38 C 0.2211(4) 0.1670(4) 0.0561(2) 0.0268(10) Uani 1 1 d . . . . .
H38A H 0.248365 0.221315 0.022633 0.040 Uiso 1 1 calc R U . . .
H38B H 0.225752 0.211071 0.096887 0.040 Uiso 1 1 calc R U . . .
H38C H 0.138703 0.106399 0.045558 0.040 Uiso 1 1 calc R U . . .
C39 C 0.4160(4) 0.1847(3) 0.07229(19) 0.0198(8) Uani 1 1 d . . . . .
C40 C 0.4888(4) 0.1195(4) 0.07885(19) 0.0185(8) Uani 1 1 d . . . . .
C41 C 0.6137(4) 0.1877(4) 0.0892(2) 0.0222(9) Uani 1 1 d . . . . .
H41 H 0.650486 0.271373 0.091774 0.027 Uiso 1 1 calc R U . . .
C42 C 0.6831(4) 0.1300(4) 0.0957(2) 0.0228(9) Uani 1 1 d . . . . .
H42 H 0.766706 0.175975 0.102565 0.027 Uiso 1 1 calc R U . . .
C43 C 0.6299(4) 0.0039(3) 0.09228(19) 0.0184(8) Uani 1 1 d . . . . .
C44 C 0.5041(4) -0.0620(4) 0.0826(2) 0.0250(9) Uani 1 1 d . . . . .
H44 H 0.466714 -0.145726 0.080047 0.030 Uiso 1 1 calc R U . . .
C45 C 0.4331(4) -0.0050(4) 0.0765(2) 0.0247(9) Uani 1 1 d . . . . .
H45 H 0.349296 -0.050262 0.070968 0.030 Uiso 1 1 calc R U . . .
B46 B 0.7070(4) -0.0638(4) 0.0979(2) 0.0189(9) Uani 1 1 d . . . . .
O26 O 0.9811(3) 0.2226(3) 0.13062(18) 0.0319(8) Uani 1 1 d G . . . .
H26A H 1.026415 0.266983 0.102847 0.048 Uiso 1 1 d G U . . .
H26B H 1.024292 0.247942 0.166067 0.048 Uiso 1 1 d G U . . .
O27 O -0.0281(3) -0.1177(3) 0.08410(16) 0.0256(7) Uani 1 1 d . . . . .
H27 H -0.077255 -0.092500 0.082034 0.038 Uiso 1 1 calc R U . . .
O28 O -0.2072(2) -0.2899(2) 0.10439(14) 0.0221(7) Uani 1 1 d . . . . .
H28 H -0.233081 -0.362413 0.106544 0.033 Uiso 1 1 calc R U . . .
O29 O 0.1663(3) -0.5941(3) 0.07100(17) 0.0289(7) Uani 1 1 d . . . . .
O30 O 0.3153(3) -0.4171(3) 0.04802(16) 0.0266(7) Uani 1 1 d . . . . .
C00V C -0.0143(4) -0.3096(3) 0.08007(19) 0.0187(8) Uani 1 1 d . . . . .
C48 C 0.1275(4) -0.4269(4) 0.06626(19) 0.0192(8) Uani 1 1 d . . . . .
C49 C 0.1010(4) -0.2516(4) 0.0556(2) 0.0243(9) Uani 1 1 d . . . . .
H49 H 0.130673 -0.173732 0.043430 0.029 Uiso 1 1 calc R U . . .
C50 C 0.1723(4) -0.3098(4) 0.0491(2) 0.0275(10) Uani 1 1 d . . . . .
H50 H 0.249315 -0.269973 0.033467 0.033 Uiso 1 1 calc R U . . .
C51 C -0.0592(4) -0.4294(4) 0.0938(2) 0.0209(8) Uani 1 1 d . . . . .
H51 H -0.137396 -0.470993 0.107839 0.025 Uiso 1 1 calc R U . . .
C52 C 0.0106(4) -0.4872(3) 0.0870(2) 0.0194(8) Uani 1 1 d . . . . .
H52 H -0.021069 -0.566929 0.096399 0.023 Uiso 1 1 calc R U . . .
C53 C 0.2023(4) -0.4899(4) 0.0622(2) 0.0212(9) Uani 1 1 d . . . . .
C54 C 0.3946(4) -0.4725(4) 0.0453(3) 0.0362(11) Uani 1 1 d . . . . .
H54A H 0.366636 -0.535039 0.010100 0.054 Uiso 1 1 calc R U . . .
H54B H 0.393506 -0.506344 0.085513 0.054 Uiso 1 1 calc R U . . .
H54C H 0.475799 -0.412362 0.038584 0.054 Uiso 1 1 calc R U . . .
B47 B -0.0872(4) -0.2378(4) 0.0899(2) 0.0204(9) 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 C2 1.204(5) . ?
O2 C1 1.453(5) . ?
O2 C2 1.327(5) . ?
O3 H3 0.8200 . ?
O3 B10 1.362(5) . ?
O4 H4 0.8200 . ?
O4 B10 1.372(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C4 1.496(5) . ?
C4 C5 1.381(6) . ?
C4 C9 1.384(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.396(6) . ?
C7 C8 1.377(6) . ?
C7 B10 1.576(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.416(6) . ?
C9 H9 0.9300 . ?
O5 H5A 0.8498 . ?
O5 H5B 0.8502 . ?
O6 H6A 0.8200 . ?
O6 B11 1.357(6) . ?
O7 H7 0.8200 . ?
O7 B11 1.368(5) . ?
O8 C18 1.204(5) . ?
O9 C18 1.338(5) . ?
O9 C19 1.463(5) . ?
C12 C13 1.406(6) . ?
C12 C17 1.396(6) . ?
C12 B11 1.572(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.399(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(6) . ?
C15 C16 1.379(6) . ?
C15 C18 1.497(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.397(6) . ?
C17 H17 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
O10 H10 0.8200 . ?
O10 B20 1.357(6) . ?
O11 H11 0.8200 . ?
O11 B20 1.359(6) . ?
O12 C27 1.205(5) . ?
O13 C27 1.331(6) . ?
O13 C28 1.474(5) . ?
C21 C22 1.394(6) . ?
C21 C26 1.399(6) . ?
C21 B20 1.586(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.395(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(6) . ?
C24 C25 1.390(6) . ?
C24 C27 1.498(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.393(6) . ?
C26 H26 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
O14 H14A 0.8499 . ?
O14 H14B 0.8498 . ?
O15 H15 0.8200 . ?
O15 B29 1.364(6) . ?
O16 H16A 0.8200 . ?
O16 B29 1.363(6) . ?
O17 C36 1.199(5) . ?
O18 C36 1.333(5) . ?
O18 C37 1.468(6) . ?
C30 C31 1.407(6) . ?
C30 C35 1.395(6) . ?
C30 B29 1.578(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.408(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(6) . ?
C33 C34 1.382(6) . ?
C33 C36 1.496(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.391(6) . ?
C35 H35 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
O19 H19D 0.8498 . ?
O19 H19E 0.8499 . ?
O20 H20A 0.8501 . ?
O20 H20B 0.8499 . ?
O21 H21A 0.8499 . ?
O21 H21B 0.8501 . ?
O22 C38 1.463(5) . ?
O22 C39 1.336(5) . ?
O23 C39 1.204(5) . ?
O24 H24 0.8200 . ?
O24 B46 1.372(5) . ?
O25 H25A 0.8200 . ?
O25 B46 1.353(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.504(5) . ?
C40 C41 1.390(6) . ?
C40 C45 1.384(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.387(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.403(5) . ?
C43 C44 1.395(6) . ?
C43 B46 1.575(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.396(6) . ?
C45 H45 0.9300 . ?
O26 H26A 0.8502 . ?
O26 H26B 0.8499 . ?
O27 H27 0.8200 . ?
O27 B47 1.355(5) . ?
O28 H28 0.8200 . ?
O28 B47 1.376(6) . ?
O29 C53 1.203(5) . ?
O30 C53 1.326(5) . ?
O30 C54 1.464(5) . ?
C00V C49 1.399(6) . ?
C00V C51 1.398(6) . ?
C00V B47 1.572(6) . ?
C48 C50 1.390(6) . ?
C48 C52 1.387(6) . ?
C48 C53 1.492(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.405(6) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C51 C52 1.385(6) . ?
C52 H52 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?

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 O2 C1 115.1(3) . . ?
B10 O3 H3 109.5 . . ?
B10 O4 H4 109.5 . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 O2 123.1(4) . . ?
O1 C2 C4 124.5(4) . . ?
O2 C2 C4 112.4(3) . . ?
C5 C4 C2 118.8(4) . . ?
C5 C4 C9 120.2(4) . . ?
C9 C4 C2 121.0(4) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(4) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 B10 122.8(4) . . ?
C8 C7 C6 118.5(4) . . ?
C8 C7 B10 118.7(4) . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.9(4) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C8 119.4(4) . . ?
C4 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
O3 B10 O4 118.1(4) . . ?
O3 B10 C7 117.7(4) . . ?
O4 B10 C7 124.2(4) . . ?
H5A O5 H5B 104.5 . . ?
B11 O6 H6A 109.5 . . ?
B11 O7 H7 109.5 . . ?
C18 O9 C19 115.2(3) . . ?
C13 C12 B11 119.4(4) . . ?
C17 C12 C13 117.5(4) . . ?
C17 C12 B11 123.1(4) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.3(4) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(4) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C18 121.0(4) . . ?
C16 C15 C14 120.2(4) . . ?
C16 C15 C18 118.8(4) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(4) . . ?
C17 C16 H16 120.0 . . ?
C12 C17 C16 121.3(4) . . ?
C12 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
O8 C18 O9 122.5(4) . . ?
O8 C18 C15 124.7(4) . . ?
O9 C18 C15 112.8(3) . . ?
O9 C19 H19A 109.5 . . ?
O9 C19 H19B 109.5 . . ?
O9 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O6 B11 O7 118.1(4) . . ?
O6 B11 C12 124.6(4) . . ?
O7 B11 C12 117.3(4) . . ?
B20 O10 H10 109.5 . . ?
B20 O11 H11 109.5 . . ?
C27 O13 C28 114.7(3) . . ?
C22 C21 C26 117.9(4) . . ?
C22 C21 B20 119.8(4) . . ?
C26 C21 B20 122.3(4) . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.4(4) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 C27 121.5(4) . . ?
C25 C24 C27 118.5(4) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.1(4) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.9(4) . . ?
C25 C26 H26 119.6 . . ?
O12 C27 O13 123.1(4) . . ?
O12 C27 C24 124.4(4) . . ?
O13 C27 C24 112.5(4) . . ?
O13 C28 H28A 109.5 . . ?
O13 C28 H28B 109.5 . . ?
O13 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O10 B20 O11 118.9(4) . . ?
O10 B20 C21 117.1(4) . . ?
O11 B20 C21 124.0(4) . . ?
H14A O14 H14B 104.5 . . ?
B29 O15 H15 109.5 . . ?
B29 O16 H16A 109.5 . . ?
C36 O18 C37 114.4(4) . . ?
C31 C30 B29 118.2(4) . . ?
C35 C30 C31 118.6(4) . . ?
C35 C30 B29 123.1(4) . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.7(4) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C36 121.0(4) . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 C36 119.1(4) . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.3(4) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 H35 119.5 . . ?
C34 C35 C30 121.0(4) . . ?
C34 C35 H35 119.5 . . ?
O17 C36 O18 123.5(4) . . ?
O17 C36 C33 125.0(4) . . ?
O18 C36 C33 111.5(4) . . ?
O18 C37 H37A 109.5 . . ?
O18 C37 H37B 109.5 . . ?
O18 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O15 B29 C30 117.3(4) . . ?
O16 B29 O15 118.5(4) . . ?
O16 B29 C30 124.3(4) . . ?
H19D O19 H19E 104.5 . . ?
H20A O20 H20B 104.5 . . ?
H21A O21 H21B 104.5 . . ?
C39 O22 C38 115.5(3) . . ?
B46 O24 H24 109.5 . . ?
B46 O25 H25A 109.5 . . ?
O22 C38 H38A 109.5 . . ?
O22 C38 H38B 109.5 . . ?
O22 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O22 C39 C40 112.6(3) . . ?
O23 C39 O22 122.6(4) . . ?
O23 C39 C40 124.8(4) . . ?
C41 C40 C39 118.3(3) . . ?
C45 C40 C39 121.2(4) . . ?
C45 C40 C41 120.5(4) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.6(4) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 119.3 . . ?
C41 C42 C43 121.4(4) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 B46 122.3(4) . . ?
C44 C43 C42 117.7(4) . . ?
C44 C43 B46 120.0(3) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 C43 121.5(4) . . ?
C45 C44 H44 119.2 . . ?
C40 C45 C44 119.4(4) . . ?
C40 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
O24 B46 C43 116.9(4) . . ?
O25 B46 O24 117.9(4) . . ?
O25 B46 C43 125.2(4) . . ?
H26A O26 H26B 104.5 . . ?
B47 O27 H27 109.5 . . ?
B47 O28 H28 109.5 . . ?
C53 O30 C54 114.8(3) . . ?
C49 C00V B47 118.6(4) . . ?
C51 C00V C49 118.1(4) . . ?
C51 C00V B47 123.3(4) . . ?
C50 C48 C53 121.3(4) . . ?
C52 C48 C50 119.6(4) . . ?
C52 C48 C53 119.2(4) . . ?
C00V C49 H49 119.6 . . ?
C00V C49 C50 120.7(4) . . ?
C50 C49 H49 119.6 . . ?
C48 C50 C49 119.8(4) . . ?
C48 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C00V C51 H51 119.4 . . ?
C52 C51 C00V 121.1(4) . . ?
C52 C51 H51 119.4 . . ?
C48 C52 H52 119.8 . . ?
C51 C52 C48 120.5(4) . . ?
C51 C52 H52 119.8 . . ?
O29 C53 O30 123.1(4) . . ?
O29 C53 C48 124.8(4) . . ?
O30 C53 C48 112.0(3) . . ?
O30 C54 H54A 109.5 . . ?
O30 C54 H54B 109.5 . . ?
O30 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O27 B47 O28 118.4(4) . . ?
O27 B47 C00V 117.9(4) . . ?
O28 B47 C00V 123.7(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C4 C5 -5.7(7) . . . . ?
O1 C2 C4 C9 173.3(5) . . . . ?
O2 C2 C4 C5 173.7(4) . . . . ?
O2 C2 C4 C9 -7.3(6) . . . . ?
C1 O2 C2 O1 2.0(6) . . . . ?
C1 O2 C2 C4 -177.3(4) . . . . ?
C2 C4 C5 C6 -177.7(4) . . . . ?
C2 C4 C9 C8 178.1(4) . . . . ?
C4 C5 C6 C7 0.4(6) . . . . ?
C5 C4 C9 C8 -2.9(7) . . . . ?
C5 C6 C7 C8 -4.3(7) . . . . ?
C5 C6 C7 B10 177.2(4) . . . . ?
C6 C7 C8 C9 4.7(7) . . . . ?
C6 C7 B10 O3 -171.4(4) . . . . ?
C6 C7 B10 O4 7.9(7) . . . . ?
C7 C8 C9 C4 -1.2(8) . . . . ?
C8 C7 B10 O3 10.1(6) . . . . ?
C8 C7 B10 O4 -170.6(4) . . . . ?
C9 C4 C5 C6 3.3(7) . . . . ?
B10 C7 C8 C9 -176.7(4) . . . . ?
C12 C13 C14 C15 -1.2(8) . . . . ?
C13 C12 C17 C16 1.5(7) . . . . ?
C13 C12 B11 O6 -177.6(4) . . . . ?
C13 C12 B11 O7 1.7(6) . . . . ?
C13 C14 C15 C16 2.8(7) . . . . ?
C13 C14 C15 C18 179.7(4) . . . . ?
C14 C15 C16 C17 -2.4(7) . . . . ?
C14 C15 C18 O8 -175.8(4) . . . . ?
C14 C15 C18 O9 4.0(6) . . . . ?
C15 C16 C17 C12 0.1(7) . . . . ?
C16 C15 C18 O8 1.1(6) . . . . ?
C16 C15 C18 O9 -179.1(4) . . . . ?
C17 C12 C13 C14 -1.0(7) . . . . ?
C17 C12 B11 O6 2.9(7) . . . . ?
C17 C12 B11 O7 -177.9(4) . . . . ?
C18 C15 C16 C17 -179.3(4) . . . . ?
C19 O9 C18 O8 1.2(6) . . . . ?
C19 O9 C18 C15 -178.6(4) . . . . ?
B11 C12 C13 C14 179.5(4) . . . . ?
B11 C12 C17 C16 -179.0(4) . . . . ?
C21 C22 C23 C24 1.1(7) . . . . ?
C22 C21 C26 C25 0.1(7) . . . . ?
C22 C21 B20 O10 1.1(7) . . . . ?
C22 C21 B20 O11 -177.8(5) . . . . ?
C22 C23 C24 C25 -1.4(7) . . . . ?
C22 C23 C24 C27 -179.7(4) . . . . ?
C23 C24 C25 C26 1.0(7) . . . . ?
C23 C24 C27 O12 176.4(4) . . . . ?
C23 C24 C27 O13 -4.6(6) . . . . ?
C24 C25 C26 C21 -0.4(7) . . . . ?
C25 C24 C27 O12 -2.0(7) . . . . ?
C25 C24 C27 O13 177.1(4) . . . . ?
C26 C21 C22 C23 -0.4(7) . . . . ?
C26 C21 B20 O10 -178.4(4) . . . . ?
C26 C21 B20 O11 2.7(7) . . . . ?
C27 C24 C25 C26 179.4(4) . . . . ?
C28 O13 C27 O12 -2.9(6) . . . . ?
C28 O13 C27 C24 178.0(4) . . . . ?
B20 C21 C22 C23 -179.9(4) . . . . ?
B20 C21 C26 C25 179.5(4) . . . . ?
C30 C31 C32 C33 3.6(7) . . . . ?
C31 C30 C35 C34 4.2(7) . . . . ?
C31 C30 B29 O15 -14.3(6) . . . . ?
C31 C30 B29 O16 165.9(4) . . . . ?
C31 C32 C33 C34 0.5(7) . . . . ?
C31 C32 C33 C36 -179.4(4) . . . . ?
C32 C33 C34 C35 -2.2(7) . . . . ?
C32 C33 C36 O17 -174.6(5) . . . . ?
C32 C33 C36 O18 6.1(6) . . . . ?
C33 C34 C35 C30 -0.2(7) . . . . ?
C34 C33 C36 O17 5.6(7) . . . . ?
C34 C33 C36 O18 -173.8(4) . . . . ?
C35 C30 C31 C32 -5.8(7) . . . . ?
C35 C30 B29 O15 167.9(4) . . . . ?
C35 C30 B29 O16 -11.9(7) . . . . ?
C36 C33 C34 C35 177.6(4) . . . . ?
C37 O18 C36 O17 -1.3(7) . . . . ?
C37 O18 C36 C33 178.0(4) . . . . ?
B29 C30 C31 C32 176.3(4) . . . . ?
B29 C30 C35 C34 -178.1(4) . . . . ?
O22 C39 C40 C41 178.4(4) . . . . ?
O22 C39 C40 C45 -3.4(6) . . . . ?
O23 C39 C40 C41 -1.8(6) . . . . ?
O23 C39 C40 C45 176.4(4) . . . . ?
C38 O22 C39 O23 -1.7(6) . . . . ?
C38 O22 C39 C40 178.1(3) . . . . ?
C39 C40 C41 C42 179.7(4) . . . . ?
C39 C40 C45 C44 179.8(4) . . . . ?
C40 C41 C42 C43 -0.2(7) . . . . ?
C41 C40 C45 C44 -2.1(7) . . . . ?
C41 C42 C43 C44 -0.5(6) . . . . ?
C41 C42 C43 B46 178.6(4) . . . . ?
C42 C43 C44 C45 -0.1(6) . . . . ?
C42 C43 B46 O24 178.3(4) . . . . ?
C42 C43 B46 O25 -1.3(7) . . . . ?
C43 C44 C45 C40 1.4(7) . . . . ?
C44 C43 B46 O24 -2.6(6) . . . . ?
C44 C43 B46 O25 177.8(4) . . . . ?
C45 C40 C41 C42 1.5(6) . . . . ?
B46 C43 C44 C45 -179.2(4) . . . . ?
C00V C49 C50 C48 1.0(7) . . . . ?
C00V C51 C52 C48 0.1(6) . . . . ?
C49 C00V C51 C52 3.6(6) . . . . ?
C49 C00V B47 O27 -10.3(6) . . . . ?
C49 C00V B47 O28 170.1(4) . . . . ?
C50 C48 C52 C51 -3.2(6) . . . . ?
C50 C48 C53 O29 -173.6(4) . . . . ?
C50 C48 C53 O30 6.9(6) . . . . ?
C51 C00V C49 C50 -4.1(6) . . . . ?
C51 C00V B47 O27 170.5(4) . . . . ?
C51 C00V B47 O28 -9.1(6) . . . . ?
C52 C48 C50 C49 2.7(7) . . . . ?
C52 C48 C53 O29 5.9(6) . . . . ?
C52 C48 C53 O30 -173.6(4) . . . . ?
C53 C48 C50 C49 -177.9(4) . . . . ?
C53 C48 C52 C51 177.3(4) . . . . ?
C54 O30 C53 O29 -1.4(6) . . . . ?
C54 O30 C53 C48 178.1(4) . . . . ?
B47 C00V C49 C50 176.6(4) . . . . ?
B47 C00V C51 C52 -177.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.022
_oxdiff_exptl_absorpt_empirical_full_min 0.389
