# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
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data_cu_230831lu_lgpz257259_0m
_database_code_depnum_ccdc_archive 'CCDC 2298085'
loop_
_audit_author_name
_audit_author_address
'Pinglu Zhang'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2023-09-28 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-09-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H31 B O4'
_chemical_formula_sum            'C25 H31 B O4'
_chemical_formula_weight         406.31
_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      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   10.51710(10)
_cell_length_b                   10.51710(10)
_cell_length_c                   41.3028(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4568.48(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9633
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      78.80
_cell_measurement_theta_min      4.34
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.924
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.6906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1063 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.9156.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.13
_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  0.0466
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            106323
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.808
_diffrn_reflns_theta_min         4.203
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_type              'Incoatec I\ms DIAMOND'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.884
_reflns_Friedel_fraction_full    0.955
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                9047
_reflns_number_total             9443
_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 V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 4058 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         9443
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+0.6328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0915
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C19(H19), C44(H44), C32(H32), C40(H40), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C16(H16A,H16B), C43(H43A,H43B), C41(H41A,H41B), C17(H17A,
 H17B), C42(H42A,H42B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C5(H5), C10(H10), C34(H34), C12(H12), C30(H30), C13(H13),
 C28(H28), C29(H29), C38(H38), C35(H35), C3(H3), C1(H1), C4(H4), C26(H26),
 C37(H37), C2(H2), C27(H27), C36(H36)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C21(H21A,H21B,H21C), C49(H49A,H49B,H49C), C22(H22A,H22B,
 H22C), C25(H25A,H25B,H25C), C50(H50A,H50B,H50C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C)
;
_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
O4 O 1.02320(12) 0.57845(13) 0.49052(3) 0.0321(3) Uani 1 1 d . . . . .
O3 O 0.90204(14) 0.72704(15) 0.46651(4) 0.0401(3) Uani 1 1 d . . . . .
O8 O 0.44644(13) 0.68545(13) 0.47371(4) 0.0364(3) Uani 1 1 d . . . . .
O2 O 1.09640(14) 0.95189(13) 0.45242(4) 0.0372(3) Uani 1 1 d . . . . .
O1 O 0.94537(14) 0.97558(13) 0.41317(4) 0.0384(3) Uani 1 1 d . . . . .
O6 O 0.36008(14) 0.50738(15) 0.55863(3) 0.0401(3) Uani 1 1 d . . . . .
O7 O 0.57282(15) 0.58168(15) 0.50860(4) 0.0451(4) Uani 1 1 d . . . . .
O5 O 0.52621(18) 0.37369(18) 0.56704(4) 0.0516(4) Uani 1 1 d . . . . .
C14 C 0.99698(17) 0.66283(17) 0.46689(4) 0.0282(3) Uani 1 1 d . . . . .
C7 C 0.92687(17) 0.56626(18) 0.51565(5) 0.0298(4) Uani 1 1 d . . . . .
H7 H 0.840777 0.566651 0.505372 0.036 Uiso 1 1 calc R U . . .
C39 C 0.48043(17) 0.58385(18) 0.49128(4) 0.0296(4) Uani 1 1 d . . . . .
C19 C 1.06849(17) 0.76089(17) 0.41458(4) 0.0278(3) Uani 1 1 d . . . . .
H19 H 1.147332 0.770999 0.401292 0.033 Uiso 1 1 calc R U . . .
C6 C 0.94767(18) 0.43973(18) 0.53226(5) 0.0311(4) Uani 1 1 d . . . . .
C33 C 0.4801(2) 0.87997(19) 0.50425(5) 0.0356(4) Uani 1 1 d . . . . .
C44 C 0.4167(2) 0.36630(18) 0.51031(5) 0.0335(4) Uani 1 1 d . . . . .
H44 H 0.337768 0.313350 0.510934 0.040 Uiso 1 1 calc R U . . .
C32 C 0.52711(19) 0.79849(19) 0.47647(5) 0.0352(4) Uani 1 1 d . . . . .
H32 H 0.616190 0.770887 0.481188 0.042 Uiso 1 1 calc R U . . .
C40 C 0.39195(18) 0.47341(18) 0.48563(4) 0.0305(4) Uani 1 1 d . . . . .
H40 H 0.301245 0.501694 0.486525 0.037 Uiso 1 1 calc R U . . .
C15 C 1.09971(18) 0.66392(17) 0.44135(4) 0.0287(4) Uani 1 1 d . . . . .
H15 H 1.184385 0.682770 0.451257 0.034 Uiso 1 1 calc R U . . .
C31 C 0.52413(19) 0.86161(18) 0.44365(5) 0.0337(4) Uani 1 1 d . . . . .
C9 C 1.0503(2) 0.7159(2) 0.55222(6) 0.0401(5) Uani 1 1 d . . . . .
H9 H 1.127583 0.679982 0.544600 0.048 Uiso 1 1 calc R U . . .
C48 C 0.4119(2) 0.5448(2) 0.58994(5) 0.0400(5) Uani 1 1 d . . . . .
C11 C 0.9416(2) 0.8630(2) 0.58703(5) 0.0399(4) Uani 1 1 d . . . . .
H11 H 0.943993 0.926920 0.603284 0.048 Uiso 1 1 calc R U . . .
C5 C 1.0683(2) 0.3939(2) 0.53896(5) 0.0379(4) Uani 1 1 d . . . . .
H5 H 1.140922 0.439900 0.531861 0.045 Uiso 1 1 calc R U . . .
C8 C 0.93519(18) 0.67445(18) 0.53953(4) 0.0302(4) Uani 1 1 d . . . . .
C10 C 1.0533(2) 0.8091(2) 0.57587(6) 0.0421(5) Uani 1 1 d . . . . .
H10 H 1.132572 0.836156 0.584487 0.051 Uiso 1 1 calc R U . . .
C34 C 0.5686(2) 0.9434(2) 0.52344(6) 0.0454(5) Uani 1 1 d . . . . .
H34 H 0.656867 0.934299 0.519117 0.055 Uiso 1 1 calc R U . . .
C18 C 0.9710(2) 0.69042(18) 0.39318(5) 0.0335(4) Uani 1 1 d . . . . .
H18A H 0.883150 0.708439 0.400456 0.040 Uiso 1 1 calc R U . . .
H18B H 0.979622 0.716447 0.370250 0.040 Uiso 1 1 calc R U . . .
C12 C 0.8267(2) 0.8234(2) 0.57439(6) 0.0477(5) Uani 1 1 d . . . . .
H12 H 0.749642 0.859719 0.582006 0.057 Uiso 1 1 calc R U . . .
C30 C 0.6361(2) 0.8733(2) 0.42638(5) 0.0407(5) Uani 1 1 d . . . . .
H30 H 0.713669 0.844701 0.435629 0.049 Uiso 1 1 calc R U . . .
C13 C 0.8240(2) 0.7300(2) 0.55042(6) 0.0408(5) Uani 1 1 d . . . . .
H13 H 0.744794 0.704200 0.541490 0.049 Uiso 1 1 calc R U . . .
C45 C 0.4980(3) 0.4307(2) 0.59859(5) 0.0484(6) Uani 1 1 d . . . . .
C28 C 0.5248(3) 0.9670(2) 0.38180(6) 0.0456(5) Uani 1 1 d . . . . .
H28 H 0.525054 1.002470 0.360643 0.055 Uiso 1 1 calc R U . . .
C29 C 0.6360(2) 0.9263(2) 0.39572(6) 0.0472(5) Uani 1 1 d . . . . .
H29 H 0.713731 0.934637 0.384200 0.057 Uiso 1 1 calc R U . . .
C16 C 1.1030(2) 0.53649(19) 0.42318(5) 0.0392(4) Uani 1 1 d . . . . .
H16A H 1.187768 0.521886 0.413430 0.047 Uiso 1 1 calc R U . . .
H16B H 1.083253 0.465165 0.437992 0.047 Uiso 1 1 calc R U . . .
C23 C 1.0319(2) 1.0716(2) 0.45983(6) 0.0434(5) Uani 1 1 d . . . . .
C38 C 0.3516(2) 0.8955(3) 0.51120(6) 0.0486(5) Uani 1 1 d . . . . .
H38 H 0.289743 0.852586 0.498492 0.058 Uiso 1 1 calc R U . . .
C20 C 0.9648(2) 1.1022(2) 0.42724(6) 0.0432(5) Uani 1 1 d . . . . .
C35 C 0.5282(3) 1.0203(3) 0.54900(7) 0.0561(7) Uani 1 1 d . . . . .
H35 H 0.589094 1.063140 0.562033 0.067 Uiso 1 1 calc R U . . .
C3 C 0.9783(3) 0.2146(2) 0.56645(6) 0.0578(7) Uani 1 1 d . . . . .
H3 H 0.988577 0.137089 0.577950 0.069 Uiso 1 1 calc R U . . .
C1 C 0.8422(2) 0.3722(2) 0.54310(6) 0.0462(5) Uani 1 1 d . . . . .
H1 H 0.759104 0.403046 0.538717 0.055 Uiso 1 1 calc R U . . .
B1 B 1.0325(2) 0.8969(2) 0.42739(5) 0.0293(4) Uani 1 1 d . . . . .
C4 C 1.0838(3) 0.2813(2) 0.55600(6) 0.0486(5) Uani 1 1 d . . . . .
H4 H 1.166701 0.250022 0.560461 0.058 Uiso 1 1 calc R U . . .
C43 C 0.5212(3) 0.2827(2) 0.49472(6) 0.0492(6) Uani 1 1 d . . . . .
H43A H 0.603075 0.294195 0.506194 0.059 Uiso 1 1 calc R U . . .
H43B H 0.497170 0.191771 0.495774 0.059 Uiso 1 1 calc R U . . .
C41 C 0.4219(2) 0.4113(2) 0.45274(5) 0.0410(5) Uani 1 1 d . . . . .
H41A H 0.348246 0.361934 0.444707 0.049 Uiso 1 1 calc R U . . .
H41B H 0.444934 0.476274 0.436420 0.049 Uiso 1 1 calc R U . . .
C26 C 0.4114(2) 0.9053(3) 0.42991(6) 0.0499(6) Uani 1 1 d . . . . .
H26 H 0.334101 0.900375 0.441729 0.060 Uiso 1 1 calc R U . . .
B2 B 0.4383(2) 0.4168(2) 0.54572(5) 0.0322(4) Uani 1 1 d . . . . .
C37 C 0.3130(3) 0.9728(3) 0.53643(7) 0.0566(6) Uani 1 1 d . . . . .
H37 H 0.224830 0.983435 0.540692 0.068 Uiso 1 1 calc R U . . .
C2 C 0.8579(3) 0.2607(3) 0.56020(8) 0.0617(7) Uani 1 1 d . . . . .
H2 H 0.785531 0.215436 0.567704 0.074 Uiso 1 1 calc R U . . .
C27 C 0.4124(2) 0.9559(3) 0.39886(7) 0.0542(6) Uani 1 1 d . . . . .
H27 H 0.334975 0.983260 0.389264 0.065 Uiso 1 1 calc R U . . .
C17 C 1.0027(3) 0.5485(2) 0.39731(8) 0.0625(8) Uani 1 1 d . . . . .
H17A H 0.925506 0.500818 0.403676 0.075 Uiso 1 1 calc R U . . .
H17B H 1.034553 0.513053 0.376635 0.075 Uiso 1 1 calc R U . . .
C24 C 1.1312(3) 1.1672(3) 0.47031(8) 0.0653(8) Uani 1 1 d . . . . .
H24A H 1.170737 1.138680 0.490521 0.098 Uiso 1 1 calc R U . . .
H24B H 1.090759 1.250091 0.473735 0.098 Uiso 1 1 calc R U . . .
H24C H 1.196294 1.174797 0.453449 0.098 Uiso 1 1 calc R U . . .
C21 C 1.0498(3) 1.1736(2) 0.40351(7) 0.0622(7) Uani 1 1 d . . . . .
H21A H 1.132847 1.131546 0.402295 0.093 Uiso 1 1 calc R U . . .
H21B H 1.061068 1.261338 0.410952 0.093 Uiso 1 1 calc R U . . .
H21C H 1.010185 1.173745 0.382040 0.093 Uiso 1 1 calc R U . . .
C49 C 0.3025(3) 0.5667(4) 0.61313(7) 0.0797(11) Uani 1 1 d . . . . .
H49A H 0.252447 0.488518 0.615134 0.120 Uiso 1 1 calc R U . . .
H49B H 0.248244 0.635151 0.604838 0.120 Uiso 1 1 calc R U . . .
H49C H 0.335980 0.590736 0.634406 0.120 Uiso 1 1 calc R U . . .
C36 C 0.4008(3) 1.0344(3) 0.55539(7) 0.0580(7) Uani 1 1 d . . . . .
H36 H 0.373572 1.086577 0.572841 0.070 Uiso 1 1 calc R U . . .
C42 C 0.5329(3) 0.3254(3) 0.45982(7) 0.0664(8) Uani 1 1 d . . . . .
H42A H 0.613876 0.371608 0.456542 0.080 Uiso 1 1 calc R U . . .
H42B H 0.531575 0.250857 0.445180 0.080 Uiso 1 1 calc R U . . .
C22 C 0.8376(3) 1.1686(3) 0.43041(10) 0.0738(9) Uani 1 1 d . . . . .
H22A H 0.799429 1.178572 0.408923 0.111 Uiso 1 1 calc R U . . .
H22B H 0.850039 1.252435 0.440251 0.111 Uiso 1 1 calc R U . . .
H22C H 0.781140 1.117615 0.444118 0.111 Uiso 1 1 calc R U . . .
C25 C 0.9405(4) 1.0431(3) 0.48727(8) 0.0684(8) Uani 1 1 d . . . . .
H25A H 0.876713 0.981651 0.479926 0.103 Uiso 1 1 calc R U . . .
H25B H 0.898161 1.121796 0.493997 0.103 Uiso 1 1 calc R U . . .
H25C H 0.987636 1.007495 0.505621 0.103 Uiso 1 1 calc R U . . .
C50 C 0.4798(5) 0.6681(3) 0.58447(9) 0.0899(13) Uani 1 1 d . . . . .
H50A H 0.504846 0.704521 0.605366 0.135 Uiso 1 1 calc R U . . .
H50B H 0.423286 0.727450 0.573181 0.135 Uiso 1 1 calc R U . . .
H50C H 0.555850 0.653114 0.571289 0.135 Uiso 1 1 calc R U . . .
C46 C 0.4329(6) 0.3278(3) 0.61786(8) 0.1013(16) Uani 1 1 d . . . . .
H46A H 0.428320 0.353252 0.640649 0.152 Uiso 1 1 calc R U . . .
H46B H 0.481433 0.248540 0.616003 0.152 Uiso 1 1 calc R U . . .
H46C H 0.346816 0.314636 0.609442 0.152 Uiso 1 1 calc R U . . .
C47 C 0.6229(4) 0.4666(6) 0.61444(10) 0.1094(19) Uani 1 1 d . . . . .
H47A H 0.673351 0.518039 0.599409 0.164 Uiso 1 1 calc R U . . .
H47B H 0.670011 0.389210 0.620011 0.164 Uiso 1 1 calc R U . . .
H47C H 0.606045 0.515613 0.634154 0.164 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
O4 C14 1.347(2) . ?
O4 C7 1.456(2) . ?
O3 C14 1.206(2) . ?
O8 C39 1.340(2) . ?
O8 C32 1.465(2) . ?
O2 C23 1.463(3) . ?
O2 B1 1.362(3) . ?
O1 C20 1.467(3) . ?
O1 B1 1.367(3) . ?
O6 C48 1.457(2) . ?
O6 B2 1.367(3) . ?
O7 C39 1.207(2) . ?
O5 C45 1.465(3) . ?
O5 B2 1.355(3) . ?
C14 C15 1.510(3) . ?
C7 H7 1.0000 . ?
C7 C6 1.513(3) . ?
C7 C8 1.508(3) . ?
C39 C40 1.506(3) . ?
C19 H19 1.0000 . ?
C19 C15 1.540(2) . ?
C19 C18 1.543(3) . ?
C19 B1 1.571(3) . ?
C6 C5 1.386(3) . ?
C6 C1 1.391(3) . ?
C33 C32 1.515(3) . ?
C33 C34 1.393(3) . ?
C33 C38 1.392(3) . ?
C44 H44 1.0000 . ?
C44 C40 1.541(2) . ?
C44 C43 1.548(3) . ?
C44 B2 1.572(3) . ?
C32 H32 1.0000 . ?
C32 C31 1.510(3) . ?
C40 H40 1.0000 . ?
C40 C41 1.540(3) . ?
C15 H15 1.0000 . ?
C15 C16 1.536(3) . ?
C31 C30 1.382(3) . ?
C31 C26 1.392(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.389(3) . ?
C9 C10 1.384(3) . ?
C48 C45 1.545(3) . ?
C48 C49 1.514(4) . ?
C48 C50 1.499(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.384(3) . ?
C11 C12 1.381(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.387(3) . ?
C8 C13 1.383(3) . ?
C10 H10 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.397(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.539(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.384(3) . ?
C13 H13 0.9500 . ?
C45 C46 1.507(5) . ?
C45 C47 1.516(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(4) . ?
C28 C27 1.381(4) . ?
C29 H29 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.507(3) . ?
C23 C20 1.553(3) . ?
C23 C24 1.512(3) . ?
C23 C25 1.516(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.383(4) . ?
C20 C21 1.524(4) . ?
C20 C22 1.515(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.374(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(4) . ?
C3 C2 1.380(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.379(4) . ?
C4 H4 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.515(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.505(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.373(4) . ?
C2 H2 0.9500 . ?
C27 H27 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C36 H36 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 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
C14 O4 C7 115.58(14) . . ?
C39 O8 C32 116.77(15) . . ?
B1 O2 C23 107.20(16) . . ?
B1 O1 C20 106.59(16) . . ?
B2 O6 C48 108.02(16) . . ?
B2 O5 C45 107.62(17) . . ?
O4 C14 C15 111.38(15) . . ?
O3 C14 O4 123.23(17) . . ?
O3 C14 C15 125.38(17) . . ?
O4 C7 H7 109.1 . . ?
O4 C7 C6 107.46(15) . . ?
O4 C7 C8 111.06(15) . . ?
C6 C7 H7 109.1 . . ?
C8 C7 H7 109.1 . . ?
C8 C7 C6 111.01(15) . . ?
O8 C39 C40 111.48(15) . . ?
O7 C39 O8 123.42(17) . . ?
O7 C39 C40 125.06(18) . . ?
C15 C19 H19 106.7 . . ?
C15 C19 C18 103.58(15) . . ?
C15 C19 B1 114.36(15) . . ?
C18 C19 H19 106.7 . . ?
C18 C19 B1 118.04(16) . . ?
B1 C19 H19 106.7 . . ?
C5 C6 C7 121.93(17) . . ?
C5 C6 C1 119.2(2) . . ?
C1 C6 C7 118.68(19) . . ?
C34 C33 C32 119.0(2) . . ?
C38 C33 C32 122.66(19) . . ?
C38 C33 C34 118.4(2) . . ?
C40 C44 H44 106.5 . . ?
C40 C44 C43 105.07(16) . . ?
C40 C44 B2 113.12(16) . . ?
C43 C44 H44 106.5 . . ?
C43 C44 B2 118.44(18) . . ?
B2 C44 H44 106.5 . . ?
O8 C32 C33 109.22(16) . . ?
O8 C32 H32 108.8 . . ?
O8 C32 C31 105.96(15) . . ?
C33 C32 H32 108.8 . . ?
C31 C32 C33 115.12(17) . . ?
C31 C32 H32 108.8 . . ?
C39 C40 C44 110.90(16) . . ?
C39 C40 H40 110.7 . . ?
C39 C40 C41 109.71(16) . . ?
C44 C40 H40 110.7 . . ?
C41 C40 C44 103.81(16) . . ?
C41 C40 H40 110.7 . . ?
C14 C15 C19 110.75(15) . . ?
C14 C15 H15 110.6 . . ?
C14 C15 C16 110.54(16) . . ?
C19 C15 H15 110.6 . . ?
C16 C15 C19 103.42(15) . . ?
C16 C15 H15 110.6 . . ?
C30 C31 C32 119.00(18) . . ?
C30 C31 C26 119.0(2) . . ?
C26 C31 C32 121.93(19) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C10 C9 C8 120.6(2) . . ?
O6 C48 C45 102.40(17) . . ?
O6 C48 C49 108.6(2) . . ?
O6 C48 C50 106.1(2) . . ?
C49 C48 C45 114.7(2) . . ?
C50 C48 C45 115.3(3) . . ?
C50 C48 C49 109.0(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C12 C11 C10 119.5(2) . . ?
C6 C5 H5 119.8 . . ?
C6 C5 C4 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C9 C8 C7 122.27(17) . . ?
C13 C8 C7 118.82(18) . . ?
C13 C8 C9 118.82(19) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.3(2) . . ?
C35 C34 H34 119.8 . . ?
C19 C18 H18A 110.8 . . ?
C19 C18 H18B 110.8 . . ?
H18A C18 H18B 108.8 . . ?
C17 C18 C19 104.98(16) . . ?
C17 C18 H18A 110.8 . . ?
C17 C18 H18B 110.8 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C31 C30 H30 119.7 . . ?
C31 C30 C29 120.5(2) . . ?
C29 C30 H30 119.7 . . ?
C8 C13 C12 120.7(2) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
O5 C45 C48 103.36(16) . . ?
O5 C45 C46 105.5(2) . . ?
O5 C45 C47 108.1(2) . . ?
C46 C45 C48 114.4(3) . . ?
C46 C45 C47 110.1(3) . . ?
C47 C45 C48 114.5(3) . . ?
C29 C28 H28 120.3 . . ?
C29 C28 C27 119.3(2) . . ?
C27 C28 H28 120.3 . . ?
C30 C29 H29 119.7 . . ?
C28 C29 C30 120.7(2) . . ?
C28 C29 H29 119.7 . . ?
C15 C16 H16A 110.8 . . ?
C15 C16 H16B 110.8 . . ?
H16A C16 H16B 108.8 . . ?
C17 C16 C15 104.90(17) . . ?
C17 C16 H16A 110.8 . . ?
C17 C16 H16B 110.8 . . ?
O2 C23 C20 101.96(16) . . ?
O2 C23 C24 108.2(2) . . ?
O2 C23 C25 106.3(2) . . ?
C24 C23 C20 115.1(2) . . ?
C24 C23 C25 110.8(2) . . ?
C25 C23 C20 113.6(2) . . ?
C33 C38 H38 119.7 . . ?
C37 C38 C33 120.7(2) . . ?
C37 C38 H38 119.7 . . ?
O1 C20 C23 102.66(16) . . ?
O1 C20 C21 105.91(19) . . ?
O1 C20 C22 109.2(2) . . ?
C21 C20 C23 113.1(2) . . ?
C22 C20 C23 114.9(2) . . ?
C22 C20 C21 110.3(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.3(2) . . ?
C36 C35 H35 119.8 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(2) . . ?
C6 C1 H1 119.9 . . ?
C2 C1 C6 120.3(2) . . ?
C2 C1 H1 119.9 . . ?
O2 B1 O1 113.57(17) . . ?
O2 B1 C19 121.55(17) . . ?
O1 B1 C19 124.59(18) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C44 C43 H43A 110.4 . . ?
C44 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
C42 C43 C44 106.56(18) . . ?
C42 C43 H43A 110.4 . . ?
C42 C43 H43B 110.4 . . ?
C40 C41 H41A 111.0 . . ?
C40 C41 H41B 111.0 . . ?
H41A C41 H41B 109.0 . . ?
C42 C41 C40 104.01(18) . . ?
C42 C41 H41A 111.0 . . ?
C42 C41 H41B 111.0 . . ?
C31 C26 H26 120.1 . . ?
C27 C26 C31 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
O6 B2 C44 120.77(18) . . ?
O5 B2 O6 112.97(19) . . ?
O5 B2 C44 126.14(19) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 C38 120.6(3) . . ?
C36 C37 H37 119.7 . . ?
C3 C2 H2 119.9 . . ?
C1 C2 C3 120.3(2) . . ?
C1 C2 H2 119.9 . . ?
C28 C27 C26 120.6(2) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C18 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
C16 C17 C18 108.15(18) . . ?
C16 C17 H17A 110.1 . . ?
C16 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C35 C36 C37 119.7(3) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C43 C42 H42A 110.2 . . ?
C43 C42 H42B 110.2 . . ?
C41 C42 C43 107.5(2) . . ?
C41 C42 H42A 110.2 . . ?
C41 C42 H42B 110.2 . . ?
H42A C42 H42B 108.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 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 C14 C15 C19 -179.90(15) . . . . ?
O4 C14 C15 C16 66.1(2) . . . . ?
O4 C7 C6 C5 39.7(2) . . . . ?
O4 C7 C6 C1 -144.97(18) . . . . ?
O4 C7 C8 C9 -45.1(2) . . . . ?
O4 C7 C8 C13 138.27(19) . . . . ?
O3 C14 C15 C19 1.0(3) . . . . ?
O3 C14 C15 C16 -113.0(2) . . . . ?
O8 C39 C40 C44 -169.66(16) . . . . ?
O8 C39 C40 C41 76.2(2) . . . . ?
O8 C32 C31 C30 -117.8(2) . . . . ?
O8 C32 C31 C26 60.4(3) . . . . ?
O2 C23 C20 O1 27.7(2) . . . . ?
O2 C23 C20 C21 -85.9(2) . . . . ?
O2 C23 C20 C22 146.2(2) . . . . ?
O6 C48 C45 O5 23.2(2) . . . . ?
O6 C48 C45 C46 -91.1(3) . . . . ?
O6 C48 C45 C47 140.5(3) . . . . ?
O7 C39 C40 C44 12.4(3) . . . . ?
O7 C39 C40 C41 -101.7(2) . . . . ?
C14 O4 C7 C6 159.82(15) . . . . ?
C14 O4 C7 C8 -78.59(19) . . . . ?
C14 C15 C16 C17 84.0(2) . . . . ?
C7 O4 C14 O3 1.6(3) . . . . ?
C7 O4 C14 C15 -177.43(15) . . . . ?
C7 C6 C5 C4 176.0(2) . . . . ?
C7 C6 C1 C2 -175.8(2) . . . . ?
C7 C8 C13 C12 174.9(2) . . . . ?
C39 O8 C32 C33 -88.6(2) . . . . ?
C39 O8 C32 C31 146.83(17) . . . . ?
C39 C40 C41 C42 82.0(2) . . . . ?
C19 C15 C16 C17 -34.6(2) . . . . ?
C19 C18 C17 C16 6.8(3) . . . . ?
C6 C7 C8 C9 74.4(2) . . . . ?
C6 C7 C8 C13 -102.2(2) . . . . ?
C6 C5 C4 C3 -0.3(4) . . . . ?
C6 C1 C2 C3 -0.5(4) . . . . ?
C33 C32 C31 C30 121.4(2) . . . . ?
C33 C32 C31 C26 -60.4(3) . . . . ?
C33 C34 C35 C36 -0.2(4) . . . . ?
C33 C38 C37 C36 -0.9(4) . . . . ?
C44 C40 C41 C42 -36.6(2) . . . . ?
C44 C43 C42 C41 -11.3(3) . . . . ?
C32 O8 C39 O7 -0.6(3) . . . . ?
C32 O8 C39 C40 -178.55(16) . . . . ?
C32 C33 C34 C35 179.3(2) . . . . ?
C32 C33 C38 C37 -178.7(2) . . . . ?
C32 C31 C30 C29 177.6(2) . . . . ?
C32 C31 C26 C27 -176.2(2) . . . . ?
C40 C44 C43 C42 -11.7(3) . . . . ?
C40 C44 B2 O6 45.5(3) . . . . ?
C40 C44 B2 O5 -138.7(2) . . . . ?
C40 C41 C42 C43 29.8(3) . . . . ?
C15 C19 C18 C17 -28.0(2) . . . . ?
C15 C19 B1 O2 41.1(3) . . . . ?
C15 C19 B1 O1 -145.52(19) . . . . ?
C15 C16 C17 C18 17.2(3) . . . . ?
C31 C30 C29 C28 -0.7(4) . . . . ?
C31 C26 C27 C28 -1.9(4) . . . . ?
C9 C8 C13 C12 -1.8(3) . . . . ?
C48 O6 B2 O5 10.0(3) . . . . ?
C48 O6 B2 C44 -173.70(18) . . . . ?
C11 C12 C13 C8 1.3(4) . . . . ?
C5 C6 C1 C2 -0.3(3) . . . . ?
C8 C7 C6 C5 -81.9(2) . . . . ?
C8 C7 C6 C1 93.4(2) . . . . ?
C8 C9 C10 C11 -0.5(4) . . . . ?
C10 C9 C8 C7 -175.2(2) . . . . ?
C10 C9 C8 C13 1.4(3) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C34 C33 C32 O8 143.10(18) . . . . ?
C34 C33 C32 C31 -97.9(2) . . . . ?
C34 C33 C38 C37 0.4(3) . . . . ?
C34 C35 C36 C37 -0.2(4) . . . . ?
C18 C19 C15 C14 -79.74(18) . . . . ?
C18 C19 C15 C16 38.69(19) . . . . ?
C18 C19 B1 O2 163.32(18) . . . . ?
C18 C19 B1 O1 -23.3(3) . . . . ?
C12 C11 C10 C9 -0.1(4) . . . . ?
C30 C31 C26 C27 2.0(4) . . . . ?
C45 O5 B2 O6 6.1(3) . . . . ?
C45 O5 B2 C44 -170.0(2) . . . . ?
C29 C28 C27 C26 0.6(4) . . . . ?
C23 O2 B1 O1 10.8(2) . . . . ?
C23 O2 B1 C19 -175.14(18) . . . . ?
C38 C33 C32 O8 -37.7(3) . . . . ?
C38 C33 C32 C31 81.3(2) . . . . ?
C38 C33 C34 C35 0.1(3) . . . . ?
C38 C37 C36 C35 0.8(4) . . . . ?
C20 O1 B1 O2 8.4(2) . . . . ?
C20 O1 B1 C19 -165.49(19) . . . . ?
C1 C6 C5 C4 0.7(3) . . . . ?
B1 O2 C23 C20 -23.7(2) . . . . ?
B1 O2 C23 C24 -145.5(2) . . . . ?
B1 O2 C23 C25 95.5(2) . . . . ?
B1 O1 C20 C23 -22.4(2) . . . . ?
B1 O1 C20 C21 96.4(2) . . . . ?
B1 O1 C20 C22 -144.8(2) . . . . ?
B1 C19 C15 C14 50.1(2) . . . . ?
B1 C19 C15 C16 168.50(17) . . . . ?
B1 C19 C18 C17 -155.6(2) . . . . ?
C4 C3 C2 C1 1.0(4) . . . . ?
C43 C44 C40 C39 -88.2(2) . . . . ?
C43 C44 C40 C41 29.6(2) . . . . ?
C43 C44 B2 O6 169.1(2) . . . . ?
C43 C44 B2 O5 -15.1(3) . . . . ?
C26 C31 C30 C29 -0.7(4) . . . . ?
B2 O6 C48 C45 -20.5(2) . . . . ?
B2 O6 C48 C49 -142.1(2) . . . . ?
B2 O6 C48 C50 100.8(3) . . . . ?
B2 O5 C45 C48 -18.4(3) . . . . ?
B2 O5 C45 C46 102.1(3) . . . . ?
B2 O5 C45 C47 -140.1(3) . . . . ?
B2 C44 C40 C39 42.5(2) . . . . ?
B2 C44 C40 C41 160.23(17) . . . . ?
B2 C44 C43 C42 -139.2(2) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C27 C28 C29 C30 0.7(4) . . . . ?
C24 C23 C20 O1 144.6(2) . . . . ?
C24 C23 C20 C21 30.9(3) . . . . ?
C24 C23 C20 C22 -97.0(3) . . . . ?
C49 C48 C45 O5 140.5(2) . . . . ?
C49 C48 C45 C46 26.3(3) . . . . ?
C49 C48 C45 C47 -102.2(3) . . . . ?
C25 C23 C20 O1 -86.2(2) . . . . ?
C25 C23 C20 C21 160.1(2) . . . . ?
C25 C23 C20 C22 32.3(3) . . . . ?
C50 C48 C45 O5 -91.6(3) . . . . ?
C50 C48 C45 C46 154.2(3) . . . . ?
C50 C48 C45 C47 25.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
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