# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_exp_550
_database_code_depnum_ccdc_archive 'CCDC 1892229'
loop_
_audit_author_name
_audit_author_address
'Bing Liu'
;East of china normal university
China
;
_audit_update_record             
;
2019-01-21 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;
_audit_creation_date             2018-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H23 B O4'
_chemical_formula_sum            'C17 H23 B O4'
_chemical_formula_weight         302.16
_chemical_absolute_configuration ad
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.47960(10)
_cell_length_b                   9.39050(10)
_cell_length_c                   9.62760(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.860(2)
_cell_angle_gamma                90
_cell_volume                     806.060(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14206
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.8880
_cell_measurement_theta_min      4.6880
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.731
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15881
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.290
_diffrn_reflns_theta_min         4.884
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     13.00  39.00   1.00    1.00    --    0.00  82.00  90.00   26
  2  ω    -18.00  57.00   1.00    1.00    --    0.00  38.00-180.00   75
  3  ω     20.00  75.00   1.00    1.00    --    0.00  38.00  30.00   55
  4  ω    -29.00  42.00   1.00    1.00    --    0.00  77.00-120.00   71
  5  ω    -22.00  52.00   1.00    1.00    --    0.00  57.00  90.00   74
  6  ω    -87.00 -35.00   1.00    1.00    --    0.00 -77.00-180.00   52
  7  ω     63.00  89.00   1.00    1.00    --    0.00  38.00 -60.00   26
  8  ω     58.00  85.00   1.00    1.00    --    0.00  57.00  90.00   27
  9  ω     61.00  89.00   1.00    1.00    --    0.00  38.00-180.00   28
 10  ω     57.00  83.00   1.00    1.00    --    0.00  77.00-120.00   26
 11  ω     64.00  89.00   1.00    1.00    --    0.00  82.00  90.00   25
 12  ω    -10.00  46.00   1.00    1.00    --    0.00  38.00 -60.00   56
 13  ω    -14.00  12.00   1.00    1.00    --    0.00  38.00  30.00   26
 14  ω    136.00 162.00   1.00    1.00    --   95.80  77.00-120.00   26
 15  ω     65.00  90.00   1.00    1.00    --   95.80  77.00-120.00   25
 16  ω     58.00 128.00   1.00    1.00    --   95.80 -82.00  30.00   70
 17  ω     65.00 104.00   1.00    1.00    --   95.80  77.00 120.00   39
 18  ω     87.00 113.00   1.00    1.00    --   95.80 -30.00 -30.00   26
 19  ω     75.00 103.00   1.00    1.00    --   95.80  45.00-180.00   28
 20  ω    147.00 173.00   1.00    1.00    --   95.80  73.00   2.20   26
 21  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 -90.00   25
 22  ω    136.00 166.00   1.00    1.00    --   95.80  77.00  90.00   30
 23  ω     75.00 103.00   1.00    1.00    --   95.80  45.00 -90.00   28
 24  ω     75.00 185.00   1.00    1.00    --   95.80  45.00  90.00  110
 25  ω     63.00  97.00   1.00    1.00    --   95.80  82.00-150.00   34
 26  ω    122.00 185.00   1.00    1.00    --   95.80  82.00-150.00   63
 27  ω     63.00  94.00   1.00    1.00    --   95.80  82.00 150.00   31
 28  ω     75.00 185.00   1.00    1.00    --   95.80  45.00  60.00  110
 29  ω    132.00 182.00   1.00    1.00    --   95.80  61.00 120.00   50
 30  ω     39.00  70.00   1.00    1.00    --   95.80 -82.00 120.00   31
 31  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  90.00   25
 32  ω    107.00 184.00   1.00    1.00    --   95.80  82.00 -30.00   77
 33  ω     23.00 123.00   1.00    1.00    --   95.80 -82.00-180.00  100
 34  ω    110.00 177.00   1.00    1.00    --   95.80  82.00 -80.03   67
 35  ω    160.00 185.00   1.00    1.00    --   95.80  82.00 120.00   25
 36  ω     63.00  99.00   1.00    1.00    --   95.80  82.00 120.00   36
 37  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 -30.00   26
 38  ω     77.00 107.00   1.00    1.00    --   95.80  45.00-150.00   30
 39  ω     66.00  92.00   1.00    1.00    --   95.80  77.00 -60.00   26
 40  ω    155.00 181.00   1.00    1.00    --   95.80  82.00  30.00   26
 41  ω    115.00 179.00   1.00    1.00    --   95.80  77.00-180.00   64
 42  ω    105.00 131.00   1.00    1.00    --   95.80  61.00 -30.00   26
 43  ω     63.00  91.00   1.00    1.00    --   95.80  82.00  30.00   28
 44  ω     74.00  99.00   1.00    1.00    --   95.80  61.00  90.00   25
 45  ω     67.00  93.00   1.00    1.00    --   95.80  77.00-180.00   26
 46  ω      6.00  69.00   1.00    1.00    --   95.80 -30.00 -30.00   63
 47  ω     71.00 167.00   1.00    1.00    --   95.80  61.00 -90.00   96
 48  ω     82.00 109.00   1.00    1.00    --   95.80 -82.00 120.00   27
 49  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  60.00   25
 50  ω     73.00 134.00   1.00    1.00    --   95.80  61.00 -60.00   61
 51  ω     72.00  98.00   1.00    1.00    --   95.80  61.00 -30.00   26
 52  ω     66.00  92.00   1.00    1.00    --   95.80  77.00-150.00   26
 53  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 -30.00   26
 54  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  30.00   25
 55  ω     39.00  76.00   1.00    1.00    --   95.80 -82.00 -60.00   37
 56  ω     88.00 126.00   1.00    1.00    --   95.80 -82.00 -60.00   38
 57  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 -80.03   26
 58  ω     73.00  98.00   1.00    1.00    --   95.80  61.00 120.00   25
 59  ω     67.00  92.00   1.00    1.00    --   95.80  73.00   2.20   25
 60  ω     67.00 120.00   1.00    1.00    --   95.80 -82.00-120.00   53
 61  ω     79.00 104.00   1.00    1.00    --   95.80  45.00   0.00   25
 62  ω    125.00 150.00   1.00    1.00    --   95.80  45.00   0.00   25
 63  ω     75.00 104.00   1.00    1.00    --   95.80  45.00  30.00   29
 64  ω    127.00 183.00   1.00    1.00    --   95.80  45.00  30.00   56
 65  ω     63.00  89.00   1.00    1.00    --   95.80  82.00   0.00   26
 66  ω     69.00 134.00   1.00    1.00    --   95.80  65.00-146.06   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0514159000
_diffrn_orient_matrix_UB_12      0.0538357000
_diffrn_orient_matrix_UB_13      0.1606437000
_diffrn_orient_matrix_UB_21      0.0576204000
_diffrn_orient_matrix_UB_22      -0.1502156000
_diffrn_orient_matrix_UB_23      0.0551786000
_diffrn_orient_matrix_UB_31      0.1546012000
_diffrn_orient_matrix_UB_32      0.0381298000
_diffrn_orient_matrix_UB_33      -0.0093514000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                3194
_reflns_number_total             3215
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 
;
 Flack x determined using 1433 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(8)
_refine_ls_extinction_coef       0.0153(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3215
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.035
_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)+(0.0515P)²+0.1010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0792
_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 Ternary CH refined with riding coordinates:
 C7(H7), C8(H8), C9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.42780(14) 0.69025(12) 0.63054(13) 0.0205(3) Uani 1 1 d . . . . .
H1 H 0.359530 0.668739 0.660773 0.031 Uiso 1 1 calc GR . . . .
O2 O 0.20264(15) 0.44838(15) 0.41702(15) 0.0275(3) Uani 1 1 d . . . . .
O3 O 0.12733(13) 0.31101(13) 0.68461(13) 0.0198(3) Uani 1 1 d . . . . .
O4 O 0.20281(13) 0.54443(13) 0.71277(13) 0.0184(3) Uani 1 1 d . . . . .
C1 C 0.59100(18) 0.52789(19) 0.81481(17) 0.0176(3) Uani 1 1 d . . . . .
C2 C 0.70015(19) 0.59256(19) 0.93230(19) 0.0207(4) Uani 1 1 d . . . . .
H2 H 0.748289 0.674526 0.917549 0.025 Uiso 1 1 calc R . . . .
C3 C 0.7368(2) 0.5330(2) 1.07299(19) 0.0245(4) Uani 1 1 d . . . . .
H3 H 0.810022 0.574910 1.152793 0.029 Uiso 1 1 calc R . . . .
C4 C 0.6635(2) 0.4108(2) 1.0933(2) 0.0260(4) Uani 1 1 d . . . . .
H4 H 0.688776 0.371506 1.187317 0.031 Uiso 1 1 calc R . . . .
C5 C 0.5527(2) 0.3458(2) 0.9759(2) 0.0235(4) Uani 1 1 d . . . . .
H5 H 0.503950 0.264305 0.990841 0.028 Uiso 1 1 calc R . . . .
C6 C 0.51653(19) 0.40579(18) 0.83540(19) 0.0184(3) Uani 1 1 d . . . . .
C7 C 0.39903(19) 0.35855(18) 0.69178(18) 0.0178(3) Uani 1 1 d . . . . .
H7 H 0.402685 0.254994 0.680849 0.021 Uiso 1 1 calc R . . . .
C8 C 0.45481(19) 0.43430(17) 0.57722(19) 0.0181(3) Uani 1 1 d . . . . .
H8 H 0.531677 0.374487 0.559458 0.022 Uiso 1 1 calc R . . . .
C9 C 0.53083(19) 0.57409(18) 0.65445(18) 0.0180(3) Uani 1 1 d . . . . .
H9 H 0.614018 0.599721 0.620607 0.022 Uiso 1 1 calc R . . . .
C10 C 0.3340(2) 0.46336(18) 0.43109(19) 0.0209(4) Uani 1 1 d . . . . .
C11 C 0.3838(2) 0.5123(2) 0.3067(2) 0.0291(4) Uani 1 1 d . . . . .
H11A H 0.440866 0.438253 0.281834 0.044 Uiso 1 1 calc GR . . . .
H11B H 0.444927 0.595948 0.336504 0.044 Uiso 1 1 calc GR . . . .
H11C H 0.297477 0.534122 0.222127 0.044 Uiso 1 1 calc GR . . . .
C12 C 0.07014(18) 0.53661(18) 0.75879(17) 0.0178(3) Uani 1 1 d . . . . .
C13 C -0.00299(19) 0.39356(18) 0.68737(19) 0.0196(4) Uani 1 1 d . . . . .
C14 C -0.0259(2) 0.66787(19) 0.7043(2) 0.0229(4) Uani 1 1 d . . . . .
H14A H 0.028717 0.750934 0.751225 0.034 Uiso 1 1 calc GR . . . .
H14B H -0.116143 0.659900 0.727944 0.034 Uiso 1 1 calc GR . . . .
H14C H -0.051063 0.675883 0.599251 0.034 Uiso 1 1 calc GR . . . .
C15 C 0.1300(2) 0.5323(2) 0.92677(19) 0.0242(4) Uani 1 1 d . . . . .
H15A H 0.190887 0.448895 0.959211 0.036 Uiso 1 1 calc GR . . . .
H15B H 0.047533 0.529548 0.963235 0.036 Uiso 1 1 calc GR . . . .
H15C H 0.189367 0.615748 0.963851 0.036 Uiso 1 1 calc GR . . . .
C16 C -0.0797(2) 0.3092(2) 0.7763(2) 0.0278(4) Uani 1 1 d . . . . .
H16A H -0.115459 0.220518 0.727476 0.042 Uiso 1 1 calc GR . . . .
H16B H -0.162614 0.363017 0.784428 0.042 Uiso 1 1 calc GR . . . .
H16C H -0.009296 0.290870 0.873168 0.042 Uiso 1 1 calc GR . . . .
C17 C -0.1069(2) 0.4093(2) 0.5283(2) 0.0275(4) Uani 1 1 d . . . . .
H17A H -0.057170 0.462726 0.473448 0.041 Uiso 1 1 calc GR . . . .
H17B H -0.196423 0.458481 0.526200 0.041 Uiso 1 1 calc GR . . . .
H17C H -0.132798 0.316762 0.484753 0.041 Uiso 1 1 calc GR . . . .
B1 B 0.2369(2) 0.4062(2) 0.68712(19) 0.0177(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.8200 . ?
O1 C9 1.430(2) . ?
O2 C10 1.214(2) . ?
O3 C13 1.466(2) . ?
O3 B1 1.364(2) . ?
O4 C12 1.470(2) . ?
O4 B1 1.380(2) . ?
C1 C2 1.387(2) . ?
C1 C6 1.395(2) . ?
C1 C9 1.516(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.396(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(2) . ?
C6 C7 1.518(2) . ?
C7 H7 0.9800 . ?
C7 C8 1.549(2) . ?
C7 B1 1.587(3) . ?
C8 H8 0.9800 . ?
C8 C9 1.559(2) . ?
C8 C10 1.507(2) . ?
C9 H9 0.9800 . ?
C10 C11 1.501(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.560(2) . ?
C12 C14 1.516(2) . ?
C12 C15 1.522(2) . ?
C13 C16 1.520(2) . ?
C13 C17 1.521(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
C9 O1 H1 109.5 . . ?
B1 O3 C13 107.12(13) . . ?
B1 O4 C12 106.46(13) . . ?
C2 C1 C6 121.14(16) . . ?
C2 C1 C9 128.57(16) . . ?
C6 C1 C9 110.26(15) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.12(17) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.76(17) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.45(17) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.55(17) . . ?
C6 C5 H5 120.7 . . ?
C1 C6 C5 119.98(16) . . ?
C1 C6 C7 111.16(14) . . ?
C5 C6 C7 128.85(16) . . ?
C6 C7 H7 110.3 . . ?
C6 C7 C8 101.08(13) . . ?
C6 C7 B1 110.33(13) . . ?
C8 C7 H7 110.3 . . ?
C8 C7 B1 114.34(14) . . ?
B1 C7 H7 110.3 . . ?
C7 C8 H8 108.4 . . ?
C7 C8 C9 105.16(13) . . ?
C9 C8 H8 108.4 . . ?
C10 C8 C7 114.40(14) . . ?
C10 C8 H8 108.4 . . ?
C10 C8 C9 111.98(13) . . ?
O1 C9 C1 112.48(14) . . ?
O1 C9 C8 112.69(13) . . ?
O1 C9 H9 110.0 . . ?
C1 C9 C8 101.40(14) . . ?
C1 C9 H9 110.0 . . ?
C8 C9 H9 110.0 . . ?
O2 C10 C8 120.56(17) . . ?
O2 C10 C11 122.36(17) . . ?
C11 C10 C8 117.09(16) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 C13 101.98(12) . . ?
O4 C12 C14 109.25(13) . . ?
O4 C12 C15 105.86(13) . . ?
C14 C12 C13 115.01(14) . . ?
C14 C12 C15 110.65(14) . . ?
C15 C12 C13 113.26(14) . . ?
O3 C13 C12 102.25(12) . . ?
O3 C13 C16 107.56(14) . . ?
O3 C13 C17 107.15(14) . . ?
C16 C13 C12 115.22(14) . . ?
C16 C13 C17 110.35(15) . . ?
C17 C13 C12 113.50(15) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 B1 O4 113.34(15) . . ?
O3 B1 C7 122.68(15) . . ?
O4 B1 C7 122.94(15) . . ?

_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 6.752
_oxdiff_exptl_absorpt_empirical_full_min 0.435
