#------------------------------------------------------------------------------
#$Date: 2026-06-05 20:37:30 +0200 (Fri 05 de Jun de 2026) $
#$Revision: 306330 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/65/1576536.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1576536
loop_
_publ_author_name
'Coomber, D.'
'Rusli, O.'
'Sharma, H.'
'Lee, H. E.'
'Evans, J. D.'
'Rijs, N. J.'
'Hua, C.'
'Pfeffer, F.'
_publ_section_title
;
 A new class of customisable stable boronic ester assemblies.
;
_journal_issue                   14
_journal_name_full               'Chemical science'
_journal_page_first              6939
_journal_page_last               6948
_journal_paper_doi               10.1039/d5sc08385k
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C113.986 H111.959 B4 O44, 11[CHCl3]'
_chemical_formula_sum            'C124.99 H122.96 B4 Cl33 O44'
_chemical_formula_weight         3542.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2pk7xf
_audit_creation_date             2025-08-27
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-18 deposited with the CCDC.	2026-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                89.57(3)
_cell_angle_beta                 88.27(3)
_cell_angle_gamma                78.50(3)
_cell_formula_units_Z            1
_cell_length_a                   9.6260(19)
_cell_length_b                   18.312(4)
_cell_length_c                   22.349(5)
_cell_measurement_reflns_used    662
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.46
_cell_measurement_theta_min      0.92
_cell_volume                     3858.6(15)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.731
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.710749
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.923
_diffrn_reflns_Laue_measured_fraction_max 0.731
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            70031
_diffrn_reflns_point_group_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.731
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.189
_diffrn_reflns_theta_min         0.911
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.4345
_exptl_absorpt_correction_T_min  0.2783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Bruker, 2001)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       block
_exptl_crystal_F_000             1806
_exptl_crystal_recrystallization_method
'Slow evaporation of hexane into a solution of compound in chloroform.'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         19907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0948
_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)+(0.1519P)²+3.4231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2929
_refine_ls_wR_factor_ref         0.3120
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13171
_reflns_number_total             19907
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc08385k2.cif
_cod_data_source_block           2_2_mc
_cod_depositor_comments
'Adding full bibliography for 1576533--1576537.cif.'
_cod_original_cell_volume        3858.6(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1576536
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.981
_shelx_estimated_absorpt_t_min   0.937
_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. Uiso/Uaniso restraints and constraints
Uanis(C57) = Uanis(C52)
Uanis(C39) = Uanis(C35)
Uanis(C35) = Uanis(C39)
3. Others
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=FVAR(1)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(2)
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=FVAR(3)
4.a Ternary CH refined with riding coordinates:
 C5(H5), C47(H47), C9(H9), C10(H10), C6(H6), C48(H48), C4(H4), C7(H7),
 C29(H29), C28(H28), C45(H45), C44(H44), C26(H26), C43(H43), C42(H42), C23(H23),
  C24(H24), C25(H25)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C46(H46A,H46B), C27(H27A,H27B)
4.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C18(H18), C19(H19), C15(H15), C12(H12), C16(H16), C13(H13)
4.d Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C35(H35A,H35B,H35C), C33(H33A,H33B,H33C), C56(H56A,H56B,
 H56C), C1(H1A,H1B,H1C), C41(H41A,H41B,H41C), C52(H52A,H52B,H52C), C39(H39A,
 H39B,H39C), C57(H57A,H57B,H57C)
;
_olex2_exptl_crystal_mounting_method
'Nylon loop assisted by paratone oil. Cold mounted at -20 degrees.'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.4750(2) 0.03613(12) 0.27949(9) 0.0378(4) Uani 1 1 d . . . . .
O20 O -0.1355(2) 0.73753(12) 0.72897(9) 0.0368(4) Uani 1 1 d . . . . .
O3 O 0.2795(2) -0.00332(12) 0.32007(9) 0.0399(5) Uani 1 1 d . . . . .
O15 O 0.1971(2) 0.44171(12) 0.75803(9) 0.0381(4) Uani 1 1 d . . . . .
O18 O -0.3162(2) 0.82057(14) 0.90662(10) 0.0453(5) Uani 1 1 d . . . . .
O6 O 0.6241(3) 0.22769(14) 0.77629(10) 0.0458(5) Uani 1 1 d . . . . .
O19 O -0.0875(2) 0.76872(14) 0.91822(10) 0.0454(5) Uani 1 1 d . . . . .
O5 O 0.4193(3) 0.18682(12) 0.80258(10) 0.0433(5) Uani 1 1 d . . . . .
O7 O 0.2040(3) 0.49512(14) 0.94622(10) 0.0470(5) Uani 1 1 d . . . . .
O22 O -0.3544(3) 0.68098(14) 0.84575(12) 0.0517(6) Uani 1 1 d . . . . .
O21 O -0.3887(3) 0.70874(15) 0.74864(13) 0.0564(7) Uani 1 1 d . . . . .
O8 O 0.1570(3) 0.38002(13) 0.95095(11) 0.0493(6) Uani 1 1 d . . . . .
O14 O -0.0801(3) 0.41791(16) 0.86137(13) 0.0582(7) Uani 1 1 d . . . . .
O9 O 0.4892(3) 0.48697(18) 0.90718(13) 0.0625(7) Uani 1 1 d . . . . .
O16 O 0.2006(3) 0.75639(17) 0.67399(13) 0.0607(7) Uani 1 1 d . . . . .
O17 O -0.0175(3) 0.79454(18) 0.63866(12) 0.0662(8) Uani 1 1 d . . . . .
O2 O -0.1761(3) 0.14457(19) 0.22686(14) 0.0663(8) Uani 1 1 d . . . . .
O1 O -0.0810(3) 0.13411(18) 0.13463(13) 0.0619(7) Uani 1 1 d . . . . .
O12 O 0.4218(3) 0.41700(17) 0.68553(13) 0.0628(7) Uani 1 1 d . . . . .
O13 O -0.0257(3) 0.3855(2) 0.76627(16) 0.0771(9) Uani 1 1 d . . . . .
O10 O 0.5611(3) 0.50967(18) 0.81474(14) 0.0643(7) Uani 1 1 d . . . . .
C5 C 0.2776(3) 0.13558(16) 0.21488(12) 0.0336(5) Uani 1 1 d . . . . .
H5 H 0.340789 0.155078 0.242805 0.040 Uiso 1 1 calc R U . . .
C47 C -0.0482(3) 0.66426(16) 0.81164(13) 0.0351(6) Uani 1 1 d . . . . .
H47 H -0.037847 0.667159 0.855895 0.042 Uiso 1 1 calc R U . . .
O11 O 0.4339(3) 0.53664(19) 0.69234(15) 0.0726(9) Uani 1 1 d . . . . .
C50 C -0.1728(3) 0.72349(17) 0.78966(13) 0.0354(6) Uani 1 1 d . . . . .
C9 C 0.2777(3) -0.01774(17) 0.25688(13) 0.0362(6) Uani 1 1 d . . . . .
H9 H 0.280806 -0.071714 0.248916 0.043 Uiso 1 1 calc R U . . .
C10 C 0.4118(3) 0.00762(17) 0.22960(13) 0.0363(6) Uani 1 1 d . . . . .
H10 H 0.478834 -0.035435 0.210841 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3506(3) 0.06564(18) 0.18157(13) 0.0380(6) Uani 1 1 d . . . . .
H6 H 0.419177 0.073673 0.148841 0.046 Uiso 1 1 calc R U . . .
C48 C 0.0801(3) 0.68682(17) 0.77615(14) 0.0376(6) Uani 1 1 d . . . . .
H48 H 0.149298 0.701698 0.803805 0.045 Uiso 1 1 calc R U . . .
C4 C 0.1462(3) 0.11165(16) 0.24723(13) 0.0341(5) Uani 1 1 d . . . . .
H4 H 0.145560 0.115694 0.291841 0.041 Uiso 1 1 calc R U . . .
C53 C -0.1744(3) 0.80186(16) 0.81866(12) 0.0339(5) Uani 1 1 d . . . . .
C49 C 0.0017(3) 0.75448(18) 0.73994(13) 0.0384(6) Uani 1 1 d . . . . .
C54 C -0.1839(3) 0.79599(16) 0.88644(13) 0.0362(6) Uani 1 1 d . . . . .
C17 C 0.4667(3) 0.1342(2) 0.57207(14) 0.0416(6) Uani 1 1 d . . . . .
C7 C 0.1543(3) 0.03219(17) 0.22451(14) 0.0378(6) Uani 1 1 d . . . . .
H7 H 0.062576 0.014335 0.226309 0.045 Uiso 1 1 calc R U . . .
C01A C -0.3159(3) 0.70122(18) 0.79781(15) 0.0421(6) Uani 1 1 d . . . . .
C20 C 0.4968(3) 0.17824(18) 0.69163(14) 0.0403(6) Uani 1 1 d . . . . .
C29 C 0.4456(3) 0.36035(17) 0.81495(13) 0.0384(6) Uani 1 1 d . . . . .
H29 H 0.468554 0.347609 0.771877 0.046 Uiso 1 1 calc R U . . .
C3 C 0.0428(3) 0.17623(17) 0.21640(13) 0.0354(6) Uani 1 1 d . . . . .
C30 C 0.2426(3) 0.41681(18) 0.85811(13) 0.0392(6) Uani 1 1 d . . . . .
C8 C 0.2254(3) 0.03157(18) 0.16159(14) 0.0401(6) Uani 1 1 d . . . . .
H8A H 0.256279 -0.019380 0.145256 0.048 Uiso 1 1 calc R U . . .
H8B H 0.164927 0.063576 0.132704 0.048 Uiso 1 1 calc R U . . .
C11 C 0.4179(3) 0.05983(19) 0.39275(14) 0.0405(6) Uani 1 1 d . . . . .
C2 C -0.0765(3) 0.15136(18) 0.18578(15) 0.0418(7) Uani 1 1 d . . . . .
C28 C 0.3099(3) 0.33472(17) 0.83979(13) 0.0379(6) Uani 1 1 d . . . . .
H28 H 0.256513 0.314077 0.808461 0.046 Uiso 1 1 calc R U . . .
C45 C 0.1456(3) 0.61587(19) 0.74163(14) 0.0408(6) Uani 1 1 d . . . . .
H45 H 0.209273 0.623411 0.706917 0.049 Uiso 1 1 calc R U . . .
C22 C 0.5855(3) 0.19509(19) 0.64477(15) 0.0440(7) Uani 1 1 d . . . . .
H22 H 0.658381 0.221232 0.653420 0.053 Uiso 1 1 calc R U . . .
C38 C -0.0071(3) 0.41640(19) 0.81759(16) 0.0450(7) Uani 1 1 d . . . . .
C44 C -0.0406(3) 0.58220(18) 0.79051(14) 0.0395(6) Uani 1 1 d . . . . .
H44 H -0.130601 0.563268 0.796191 0.047 Uiso 1 1 calc R U . . .
C26 C 0.5620(3) 0.32397(19) 0.85770(14) 0.0434(7) Uani 1 1 d . . . . .
H26 H 0.643516 0.349894 0.861124 0.052 Uiso 1 1 calc R U . . .
C43 C 0.0869(3) 0.53794(17) 0.82349(13) 0.0372(6) Uani 1 1 d . . . . .
H43 H 0.082587 0.551545 0.866847 0.045 Uiso 1 1 calc R U . . .
C21 C 0.5698(4) 0.1749(2) 0.58690(15) 0.0468(7) Uani 1 1 d . . . . .
H21 H 0.629899 0.188670 0.556161 0.056 Uiso 1 1 calc R U . . .
C14 C 0.4508(3) 0.1105(2) 0.50936(14) 0.0440(7) Uani 1 1 d . . . . .
C42 C 0.2166(3) 0.56189(17) 0.78991(14) 0.0392(6) Uani 1 1 d . . . . .
H42 H 0.271820 0.587111 0.817590 0.047 Uiso 1 1 calc R U . . .
C37 C 0.1224(3) 0.45206(17) 0.81480(13) 0.0371(6) Uani 1 1 d . . . . .
C36 C 0.3031(3) 0.48461(18) 0.76945(15) 0.0430(7) Uani 1 1 d . . . . .
C18 C 0.3787(3) 0.11678(19) 0.61869(15) 0.0431(7) Uani 1 1 d . . . . .
H18 H 0.308145 0.089121 0.610014 0.052 Uiso 1 1 calc R U . . .
C23 C 0.4655(4) 0.21140(19) 0.85780(14) 0.0453(7) Uani 1 1 d . . . . .
H23 H 0.489435 0.168673 0.886281 0.054 Uiso 1 1 calc R U . . .
C31 C 0.3757(3) 0.44396(18) 0.82579(15) 0.0419(7) Uani 1 1 d . . . . .
C24 C 0.6006(4) 0.24240(19) 0.84020(14) 0.0440(7) Uani 1 1 d . . . . .
H24 H 0.683712 0.216188 0.863094 0.053 Uiso 1 1 calc R U . . .
C19 C 0.3912(3) 0.13824(19) 0.67611(15) 0.0439(7) Uani 1 1 d . . . . .
H19 H 0.327940 0.126221 0.706369 0.053 Uiso 1 1 calc R U . . .
C25 C 0.3672(4) 0.27797(18) 0.88883(13) 0.0423(7) Uani 1 1 d . . . . .
H25 H 0.294064 0.264838 0.917448 0.051 Uiso 1 1 calc R U . . .
C46 C 0.0152(3) 0.58328(19) 0.72526(14) 0.0417(6) Uani 1 1 d . . . . .
H46A H -0.050880 0.616771 0.699236 0.050 Uiso 1 1 calc R U . . .
H46B H 0.041377 0.532913 0.707402 0.050 Uiso 1 1 calc R U . . .
C51 C 0.0727(4) 0.7695(2) 0.68073(15) 0.0461(7) Uani 1 1 d . . . . .
C27 C 0.4807(4) 0.3139(2) 0.91698(14) 0.0460(7) Uani 1 1 d . . . . .
H27A H 0.539506 0.280118 0.945326 0.055 Uiso 1 1 calc R U . . .
H27B H 0.440054 0.361920 0.936714 0.055 Uiso 1 1 calc R U . . .
C40 C 0.3967(4) 0.4833(2) 0.71196(16) 0.0493(8) Uani 1 1 d . . . . .
C34 C 0.2017(4) 0.43607(19) 0.92282(14) 0.0425(7) Uani 1 1 d . . . . .
C15 C 0.5451(3) 0.0748(2) 0.41004(15) 0.0495(8) Uani 1 1 d . . . . .
H15 H 0.622642 0.068311 0.381979 0.059 Uiso 1 1 calc R U . . .
C32 C 0.4794(4) 0.4869(2) 0.84969(17) 0.0493(8) Uani 1 1 d . . . . .
B029 B 0.3935(3) 0.02992(19) 0.32961(15) 0.0373(7) Uani 1 1 d . . . . .
C12 C 0.3065(4) 0.0714(3) 0.43514(16) 0.0549(9) Uani 1 1 d . . . . .
H12 H 0.216790 0.062039 0.424486 0.066 Uiso 1 1 calc R U . . .
C16 C 0.5634(4) 0.0992(2) 0.46792(16) 0.0505(8) Uani 1 1 d . . . . .
H16 H 0.653150 0.108139 0.478879 0.061 Uiso 1 1 calc R U . . .
C13 C 0.3230(4) 0.0957(3) 0.49162(17) 0.0582(10) Uani 1 1 d . . . . .
H13 H 0.244773 0.102574 0.519355 0.070 Uiso 1 1 calc R U . . .
C55 C -0.3424(4) 0.8024(3) 0.96837(16) 0.0616(11) Uani 1 1 d . . . . .
H55A H -0.346537 0.749480 0.971620 0.092 Uiso 1 1 calc R U . . .
H55B H -0.432814 0.832692 0.982651 0.092 Uiso 1 1 calc R U . . .
H55C H -0.265619 0.812718 0.992763 0.092 Uiso 1 1 calc R U . . .
B02G B 0.5134(4) 0.1984(2) 0.75753(16) 0.0410(7) Uani 1 1 d . . . . .
C35 C 0.1037(5) 0.3949(3) 1.0117(2) 0.0723(8) Uani 1 1 d . . . . .
H35A H 0.025333 0.438215 1.012182 0.108 Uiso 1 1 calc R U . . .
H35B H 0.179914 0.405077 1.036482 0.108 Uiso 1 1 calc R U . . .
H35C H 0.069799 0.351368 1.027645 0.108 Uiso 1 1 calc R U . . .
C33 C 0.6075(5) 0.5187(3) 0.9293(2) 0.0628(10) Uani 1 1 d . . . . .
H33A H 0.610631 0.565512 0.908260 0.094 Uiso 1 1 calc R U . . .
H33B H 0.697123 0.483355 0.922083 0.094 Uiso 1 1 calc R U . . .
H33C H 0.593213 0.528369 0.972387 0.094 Uiso 1 1 calc R U . . .
C56 C -0.5287(4) 0.6883(3) 0.7541(3) 0.0790(16) Uani 1 1 d . . . . .
H56A H -0.579955 0.701438 0.717026 0.118 Uiso 1 1 calc R U . . .
H56B H -0.582874 0.715259 0.787713 0.118 Uiso 1 1 calc R U . . .
H56C H -0.516725 0.634522 0.761058 0.118 Uiso 1 1 calc R U . . .
C1 C -0.2975(5) 0.1159(3) 0.2053(3) 0.0805(15) Uani 1 1 d . . . . .
H1A H -0.263486 0.067676 0.185714 0.121 Uiso 1 1 calc R U . . .
H1B H -0.349021 0.151191 0.176653 0.121 Uiso 1 1 calc R U . . .
H1C H -0.360937 0.109602 0.239275 0.121 Uiso 1 1 calc R U . . .
C41 C 0.5079(6) 0.4103(3) 0.6318(2) 0.0646(18) Uani 0.830(14) 1 d . . P A 1
H41A H 0.451918 0.435370 0.598890 0.097 Uiso 0.830(14) 1 calc R U P A 1
H41B H 0.540740 0.357489 0.622001 0.097 Uiso 0.830(14) 1 calc R U P A 1
H41C H 0.589832 0.433500 0.637558 0.097 Uiso 0.830(14) 1 calc R U P A 1
C52 C 0.0446(7) 0.8058(4) 0.5802(2) 0.086(2) Uani 0.840(15) 1 d . . P B 1
H52A H 0.065590 0.855995 0.578019 0.129 Uiso 0.840(15) 1 calc R U P B 1
H52B H -0.022374 0.800267 0.549183 0.129 Uiso 0.840(15) 1 calc R U P B 1
H52C H 0.132468 0.768802 0.573895 0.129 Uiso 0.840(15) 1 calc R U P B 1
C39 C -0.1504(5) 0.3509(3) 0.7648(2) 0.0723(8) Uani 1 1 d . . . . .
H39A H -0.124289 0.302105 0.745265 0.108 Uiso 1 1 calc R U . . .
H39B H -0.225056 0.382835 0.742364 0.108 Uiso 1 1 calc R U . . .
H39C H -0.185161 0.344452 0.805789 0.108 Uiso 1 1 calc R U . . .
C57 C 0.285(2) 0.7858(15) 0.6311(9) 0.086(2) Uani 0.236(11) 1 d . . P C 2
H57A H 0.282177 0.761259 0.592510 0.129 Uiso 0.236(11) 1 calc R U P C 2
H57B H 0.383629 0.777025 0.644275 0.129 Uiso 0.236(11) 1 calc R U P C 2
H57C H 0.249535 0.839478 0.626830 0.129 Uiso 0.236(11) 1 calc R U P C 2
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'
Cl Cl 0.1484 0.1585 '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'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2025-h0j4z 2025
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
B029 O4 C10 108.3(2) . . ?
C50 O20 C49 97.2(2) . . ?
B029 O3 C9 107.4(2) . . ?
C37 O15 C36 98.2(2) . . ?
C54 O18 C55 114.7(3) . . ?
B02G O6 C24 107.1(3) . . ?
B02G O5 C23 108.5(3) . . ?
C01A O21 C56 115.2(3) . . ?
C34 O8 C35 115.8(3) . . ?
C32 O9 C33 115.0(3) . . ?
C51 O16 C57 129.0(9) . . ?
C51 O17 C52 115.9(4) . . ?
C2 O2 C1 115.9(4) . . ?
C40 O12 C41 116.2(3) . . ?
C38 O13 C39 115.0(3) . . ?
C6 C5 H5 113.6 . . ?
C6 C5 C4 103.7(2) . . ?
C6 C5 C53 120.0(2) . 2_566 ?
C4 C5 H5 113.6 . . ?
C53 C5 H5 113.6 2_566 . ?
C53 C5 C4 89.4(2) 2_566 . ?
C50 C47 H47 111.7 . . ?
C50 C47 C48 101.3(2) . . ?
C50 C47 C44 117.0(3) . . ?
C48 C47 H47 111.7 . . ?
C44 C47 H47 111.7 . . ?
C44 C47 C48 102.5(2) . . ?
O20 C50 C47 104.8(2) . . ?
O20 C50 C53 100.7(2) . . ?
O20 C50 C01A 114.1(3) . . ?
C47 C50 C53 111.5(2) . . ?
C01A C50 C47 113.6(2) . . ?
C01A C50 C53 111.2(2) . . ?
O3 C9 H9 111.3 . . ?
O3 C9 C10 105.2(2) . . ?
O3 C9 C7 114.0(2) . . ?
C10 C9 H9 111.3 . . ?
C7 C9 H9 111.3 . . ?
C7 C9 C10 103.3(2) . . ?
O4 C10 C9 104.8(2) . . ?
O4 C10 H10 110.7 . . ?
O4 C10 C6 115.8(2) . . ?
C9 C10 H10 110.7 . . ?
C6 C10 C9 103.6(2) . . ?
C6 C10 H10 110.7 . . ?
C5 C6 C10 106.8(2) . . ?
C5 C6 H6 115.2 . . ?
C5 C6 C8 103.1(2) . . ?
C10 C6 H6 115.2 . . ?
C8 C6 C10 99.4(2) . . ?
C8 C6 H6 115.2 . . ?
C47 C48 H48 111.5 . . ?
C49 C48 C47 100.5(2) . . ?
C49 C48 H48 111.5 . . ?
C45 C48 C47 103.2(2) . . ?
C45 C48 H48 111.5 . . ?
C45 C48 C49 117.8(3) . . ?
C5 C4 H4 113.9 . . ?
C7 C4 C5 103.1(2) . . ?
C7 C4 H4 113.9 . . ?
C7 C4 C3 118.1(2) . . ?
C3 C4 C5 91.03(19) . . ?
C3 C4 H4 113.9 . . ?
C5 C53 C50 110.5(2) 2_566 . ?
C5 C53 C3 90.35(19) 2_566 2_566 ?
C50 C53 C3 99.9(2) . 2_566 ?
C54 C53 C5 120.3(2) . 2_566 ?
C54 C53 C50 109.9(2) . . ?
C54 C53 C3 123.1(2) . 2_566 ?
O20 C49 C48 104.7(2) . . ?
O20 C49 C3 100.4(2) . 2_566 ?
O20 C49 C51 109.4(3) . . ?
C48 C49 C3 108.9(2) . 2_566 ?
C51 C49 C48 115.7(3) . . ?
C51 C49 C3 116.0(2) . 2_566 ?
O18 C54 C53 110.7(2) . . ?
O19 C54 O18 123.6(3) . . ?
O19 C54 C53 125.5(3) . . ?
C21 C17 C14 121.7(3) . . ?
C18 C17 C21 117.1(3) . . ?
C18 C17 C14 121.1(3) . . ?
C9 C7 H7 115.2 . . ?
C9 C7 C8 98.4(2) . . ?
C4 C7 C9 106.6(2) . . ?
C4 C7 H7 115.2 . . ?
C4 C7 C8 104.3(2) . . ?
C8 C7 H7 115.2 . . ?
O22 C01A O21 126.2(3) . . ?
O22 C01A C50 120.9(3) . . ?
O21 C01A C50 112.9(3) . . ?
C22 C20 C19 116.6(3) . . ?
C22 C20 B02G 123.3(3) . . ?
C19 C20 B02G 120.1(3) . . ?
C28 C29 H29 113.8 . . ?
C28 C29 C31 91.3(2) . . ?
C26 C29 H29 113.8 . . ?
C26 C29 C28 103.9(2) . . ?
C26 C29 C31 117.6(3) . . ?
C31 C29 H29 113.8 . . ?
C4 C3 C53 89.1(2) . 2_566 ?
C4 C3 C49 110.9(2) . 2_566 ?
C53 C3 C49 100.7(2) 2_566 2_566 ?
C2 C3 C4 113.6(2) . . ?
C2 C3 C53 123.3(2) . 2_566 ?
C2 C3 C49 115.9(2) . 2_566 ?
C28 C30 C31 89.2(2) . . ?
C37 C30 C28 111.3(3) . . ?
C37 C30 C31 99.8(2) . . ?
C34 C30 C28 120.4(2) . . ?
C34 C30 C37 111.9(2) . . ?
C34 C30 C31 120.9(3) . . ?
C6 C8 C7 95.4(2) . . ?
C6 C8 H8A 112.7 . . ?
C6 C8 H8B 112.7 . . ?
C7 C8 H8A 112.7 . . ?
C7 C8 H8B 112.7 . . ?
H8A C8 H8B 110.1 . . ?
C15 C11 B029 123.7(3) . . ?
C15 C11 C12 117.1(3) . . ?
C12 C11 B029 119.2(3) . . ?
O2 C2 C3 108.4(3) . . ?
O1 C2 O2 123.5(3) . . ?
O1 C2 C3 127.8(3) . . ?
C29 C28 C30 90.4(2) . . ?
C29 C28 H28 113.7 . . ?
C30 C28 H28 113.7 . . ?
C25 C28 C29 103.3(2) . . ?
C25 C28 C30 119.2(3) . . ?
C25 C28 H28 113.7 . . ?
C48 C45 H45 114.8 . . ?
C48 C45 C42 104.3(2) . . ?
C48 C45 C46 103.3(2) . . ?
C42 C45 H45 114.8 . . ?
C42 C45 C46 103.3(2) . . ?
C46 C45 H45 114.8 . . ?
C20 C22 H22 119.1 . . ?
C21 C22 C20 121.7(3) . . ?
C21 C22 H22 119.1 . . ?
O14 C38 O13 126.2(3) . . ?
O14 C38 C37 122.3(4) . . ?
O13 C38 C37 111.5(3) . . ?
C47 C44 H44 115.1 . . ?
C43 C44 C47 103.5(3) . . ?
C43 C44 H44 115.1 . . ?
C43 C44 C46 103.4(2) . . ?
C46 C44 C47 103.0(2) . . ?
C46 C44 H44 115.1 . . ?
C29 C26 H26 115.6 . . ?
C29 C26 C27 104.3(3) . . ?
C24 C26 C29 106.0(3) . . ?
C24 C26 H26 115.6 . . ?
C24 C26 C27 97.4(3) . . ?
C27 C26 H26 115.6 . . ?
C44 C43 H43 111.4 . . ?
C44 C43 C42 102.8(2) . . ?
C44 C43 C37 117.6(3) . . ?
C42 C43 H43 111.4 . . ?
C37 C43 H43 111.4 . . ?
C37 C43 C42 101.5(2) . . ?
C17 C21 H21 119.3 . . ?
C22 C21 C17 121.3(3) . . ?
C22 C21 H21 119.3 . . ?
C16 C14 C17 122.0(3) . . ?
C13 C14 C17 120.1(3) . . ?
C13 C14 C16 117.8(3) . . ?
C45 C42 C43 102.9(2) . . ?
C45 C42 H42 111.4 . . ?
C45 C42 C36 118.1(3) . . ?
C43 C42 H42 111.4 . . ?
C36 C42 C43 100.7(2) . . ?
C36 C42 H42 111.4 . . ?
O15 C37 C30 101.0(2) . . ?
O15 C37 C38 112.8(3) . . ?
O15 C37 C43 104.3(2) . . ?
C38 C37 C30 114.6(2) . . ?
C38 C37 C43 113.6(2) . . ?
C43 C37 C30 109.4(3) . . ?
O15 C36 C42 104.3(2) . . ?
O15 C36 C31 101.7(2) . . ?
O15 C36 C40 107.6(3) . . ?
C42 C36 C31 107.9(3) . . ?
C40 C36 C42 116.7(3) . . ?
C40 C36 C31 116.8(3) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.0(3) . . ?
C19 C18 H18 119.0 . . ?
O5 C23 H23 110.4 . . ?
O5 C23 C24 104.6(2) . . ?
O5 C23 C25 116.8(3) . . ?
C24 C23 H23 110.4 . . ?
C25 C23 H23 110.4 . . ?
C25 C23 C24 103.6(3) . . ?
C29 C31 C30 88.5(2) . . ?
C29 C31 C36 114.1(3) . . ?
C36 C31 C30 100.6(2) . . ?
C32 C31 C29 111.6(3) . . ?
C32 C31 C30 130.8(3) . . ?
C32 C31 C36 109.9(3) . . ?
O6 C24 C26 115.6(3) . . ?
O6 C24 C23 105.2(3) . . ?
O6 C24 H24 110.5 . . ?
C26 C24 C23 104.0(3) . . ?
C26 C24 H24 110.5 . . ?
C23 C24 H24 110.5 . . ?
C20 C19 H19 119.4 . . ?
C18 C19 C20 121.2(3) . . ?
C18 C19 H19 119.4 . . ?
C28 C25 H25 115.5 . . ?
C23 C25 C28 107.5(2) . . ?
C23 C25 H25 115.5 . . ?
C27 C25 C28 102.2(3) . . ?
C27 C25 C23 98.7(3) . . ?
C27 C25 H25 115.5 . . ?
C45 C46 H46A 112.9 . . ?
C45 C46 H46B 112.9 . . ?
C44 C46 C45 94.0(2) . . ?
C44 C46 H46A 112.9 . . ?
C44 C46 H46B 112.9 . . ?
H46A C46 H46B 110.3 . . ?
O16 C51 O17 124.9(3) . . ?
O16 C51 C49 121.4(3) . . ?
O17 C51 C49 113.6(3) . . ?
C26 C27 H27A 112.5 . . ?
C26 C27 H27B 112.5 . . ?
C25 C27 C26 96.1(2) . . ?
C25 C27 H27A 112.5 . . ?
C25 C27 H27B 112.5 . . ?
H27A C27 H27B 110.1 . . ?
O12 C40 C36 112.1(3) . . ?
O11 C40 O12 124.5(3) . . ?
O11 C40 C36 123.3(4) . . ?
O7 C34 O8 123.6(3) . . ?
O7 C34 C30 125.2(3) . . ?
O8 C34 C30 111.2(3) . . ?
C11 C15 H15 119.1 . . ?
C11 C15 C16 121.7(3) . . ?
C16 C15 H15 119.1 . . ?
O9 C32 C31 115.8(3) . . ?
O10 C32 O9 124.3(4) . . ?
O10 C32 C31 119.0(3) . . ?
O4 B029 O3 114.3(3) . . ?
O4 B029 C11 125.0(3) . . ?
O3 B029 C11 120.6(3) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.6(3) . . ?
C13 C12 H12 119.2 . . ?
C14 C16 C15 120.2(3) . . ?
C14 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C14 C13 H13 119.2 . . ?
C12 C13 C14 121.6(3) . . ?
C12 C13 H13 119.2 . . ?
O18 C55 H55A 109.5 . . ?
O18 C55 H55B 109.5 . . ?
O18 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O6 B02G O5 114.4(3) . . ?
O6 B02G C20 122.8(3) . . ?
O5 B02G C20 122.8(3) . . ?
O8 C35 H35A 109.5 . . ?
O8 C35 H35B 109.5 . . ?
O8 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O9 C33 H33A 109.5 . . ?
O9 C33 H33B 109.5 . . ?
O9 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O21 C56 H56A 109.5 . . ?
O21 C56 H56B 109.5 . . ?
O21 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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 . . ?
O12 C41 H41A 109.5 . . ?
O12 C41 H41B 109.5 . . ?
O12 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O17 C52 H52A 109.5 . . ?
O17 C52 H52B 109.5 . . ?
O17 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O13 C39 H39A 109.5 . . ?
O13 C39 H39B 109.5 . . ?
O13 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O16 C57 H57A 109.5 . . ?
O16 C57 H57B 109.5 . . ?
O16 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
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 C10 1.436(4) . ?
O4 B029 1.365(4) . ?
O20 C50 1.427(3) . ?
O20 C49 1.443(4) . ?
O3 C9 1.440(4) . ?
O3 B029 1.380(4) . ?
O15 C37 1.434(3) . ?
O15 C36 1.435(4) . ?
O18 C54 1.330(4) . ?
O18 C55 1.444(4) . ?
O6 C24 1.458(4) . ?
O6 B02G 1.363(5) . ?
O19 C54 1.210(4) . ?
O5 C23 1.430(4) . ?
O5 B02G 1.378(4) . ?
O7 C34 1.209(4) . ?
O22 C01A 1.203(4) . ?
O21 C01A 1.313(4) . ?
O21 C56 1.470(4) . ?
O8 C34 1.336(4) . ?
O8 C35 1.445(5) . ?
O14 C38 1.184(4) . ?
O9 C32 1.291(5) . ?
O9 C33 1.477(5) . ?
O16 C51 1.211(4) . ?
O16 C57 1.41(2) . ?
O17 C51 1.316(4) . ?
O17 C52 1.451(5) . ?
O2 C2 1.331(4) . ?
O2 C1 1.468(5) . ?
O1 C2 1.193(4) . ?
O12 C40 1.330(5) . ?
O12 C41 1.430(5) . ?
O13 C38 1.315(5) . ?
O13 C39 1.467(5) . ?
O10 C32 1.221(4) . ?
C5 H5 1.0000 . ?
C5 C6 1.521(4) . ?
C5 C4 1.573(4) . ?
C5 C53 1.562(4) 2_566 ?
C47 H47 1.0000 . ?
C47 C50 1.538(4) . ?
C47 C48 1.570(4) . ?
C47 C44 1.565(4) . ?
O11 C40 1.182(5) . ?
C50 C53 1.576(4) . ?
C50 C01A 1.517(4) . ?
C9 H9 1.0000 . ?
C9 C10 1.562(4) . ?
C9 C7 1.543(4) . ?
C10 H10 1.0000 . ?
C10 C6 1.549(4) . ?
C6 H6 1.0000 . ?
C6 C8 1.542(4) . ?
C48 H48 1.0000 . ?
C48 C49 1.552(4) . ?
C48 C45 1.530(5) . ?
C4 H4 1.0000 . ?
C4 C7 1.531(4) . ?
C4 C3 1.557(4) . ?
C53 C54 1.519(4) . ?
C53 C3 1.587(4) 2_566 ?
C49 C3 1.588(5) 2_566 ?
C49 C51 1.520(4) . ?
C17 C21 1.402(5) . ?
C17 C14 1.491(5) . ?
C17 C18 1.398(4) . ?
C7 H7 1.0000 . ?
C7 C8 1.545(4) . ?
C20 C22 1.403(4) . ?
C20 C19 1.419(5) . ?
C20 B02G 1.542(5) . ?
C29 H29 1.0000 . ?
C29 C28 1.559(4) . ?
C29 C26 1.539(4) . ?
C29 C31 1.562(5) . ?
C3 C2 1.502(4) . ?
C30 C28 1.566(4) . ?
C30 C37 1.566(4) . ?
C30 C31 1.613(4) . ?
C30 C34 1.513(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C11 C15 1.373(5) . ?
C11 B029 1.558(5) . ?
C11 C12 1.395(5) . ?
C28 H28 1.0000 . ?
C28 C25 1.542(4) . ?
C45 H45 1.0000 . ?
C45 C42 1.539(4) . ?
C45 C46 1.548(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.369(5) . ?
C38 C37 1.518(4) . ?
C44 H44 1.0000 . ?
C44 C43 1.535(4) . ?
C44 C46 1.540(4) . ?
C26 H26 1.0000 . ?
C26 C24 1.517(5) . ?
C26 C27 1.547(5) . ?
C43 H43 1.0000 . ?
C43 C42 1.572(4) . ?
C43 C37 1.554(4) . ?
C21 H21 0.9500 . ?
C14 C16 1.388(4) . ?
C14 C13 1.382(5) . ?
C42 H42 1.0000 . ?
C42 C36 1.556(5) . ?
C36 C31 1.568(5) . ?
C36 C40 1.545(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.361(5) . ?
C23 H23 1.0000 . ?
C23 C24 1.558(5) . ?
C23 C25 1.541(5) . ?
C31 C32 1.501(5) . ?
C24 H24 1.0000 . ?
C19 H19 0.9500 . ?
C25 H25 1.0000 . ?
C25 C27 1.535(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C16 1.400(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.366(5) . ?
C16 H16 0.9500 . ?
C13 H13 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
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 C10 C6 C5 -40.5(3) . . . . ?
O4 C10 C6 C8 -147.3(2) . . . . ?
O20 C50 C53 C5 55.9(2) . . . 2_566 ?
O20 C50 C53 C54 -168.9(2) . . . . ?
O20 C50 C53 C3 -38.2(2) . . . 2_566 ?
O20 C50 C01A O22 172.9(3) . . . . ?
O20 C50 C01A O21 -8.8(4) . . . . ?
O20 C49 C51 O16 -150.6(4) . . . . ?
O20 C49 C51 O17 26.9(4) . . . . ?
O3 C9 C10 O4 -1.7(3) . . . . ?
O3 C9 C10 C6 -123.4(2) . . . . ?
O3 C9 C7 C4 44.8(3) . . . . ?
O3 C9 C7 C8 152.6(2) . . . . ?
O15 C36 C31 C29 60.9(3) . . . . ?
O15 C36 C31 C30 -32.3(3) . . . . ?
O15 C36 C31 C32 -172.9(3) . . . . ?
O15 C36 C40 O12 -39.2(4) . . . . ?
O15 C36 C40 O11 136.6(4) . . . . ?
O5 C23 C24 O6 -3.7(3) . . . . ?
O5 C23 C24 C26 118.2(3) . . . . ?
O5 C23 C25 C28 -41.0(4) . . . . ?
O5 C23 C25 C27 -146.9(3) . . . . ?
O14 C38 C37 O15 178.4(3) . . . . ?
O14 C38 C37 C30 63.5(4) . . . . ?
O14 C38 C37 C43 -63.2(4) . . . . ?
O13 C38 C37 O15 -2.1(4) . . . . ?
O13 C38 C37 C30 -116.9(3) . . . . ?
O13 C38 C37 C43 116.3(3) . . . . ?
C5 C6 C8 C7 -52.6(2) . . . . ?
C5 C4 C7 C9 74.1(3) . . . . ?
C5 C4 C7 C8 -29.3(3) . . . . ?
C5 C4 C3 C53 2.5(2) . . . 2_566 ?
C5 C4 C3 C49 -98.6(2) . . . 2_566 ?
C5 C4 C3 C2 128.8(3) . . . . ?
C5 C53 C54 O18 30.1(4) 2_566 . . . ?
C5 C53 C54 O19 -154.1(3) 2_566 . . . ?
C47 C50 C53 C5 166.6(2) . . . 2_566 ?
C47 C50 C53 C54 -58.2(3) . . . . ?
C47 C50 C53 C3 72.5(3) . . . 2_566 ?
C47 C50 C01A O22 52.8(4) . . . . ?
C47 C50 C01A O21 -129.0(3) . . . . ?
C47 C48 C49 O20 -31.9(3) . . . . ?
C47 C48 C49 C3 74.9(3) . . . 2_566 ?
C47 C48 C49 C51 -152.3(3) . . . . ?
C47 C48 C45 C42 -71.9(3) . . . . ?
C47 C48 C45 C46 35.9(3) . . . . ?
C47 C44 C43 C42 -72.0(3) . . . . ?
C47 C44 C43 C37 177.5(2) . . . . ?
C47 C44 C46 C45 53.4(3) . . . . ?
C50 O20 C49 C48 53.2(3) . . . . ?
C50 O20 C49 C3 -59.7(2) . . . 2_566 ?
C50 O20 C49 C51 177.8(2) . . . . ?
C50 C47 C48 C49 -0.8(3) . . . . ?
C50 C47 C48 C45 -122.8(3) . . . . ?
C50 C47 C44 C43 -176.1(2) . . . . ?
C50 C47 C44 C46 76.5(3) . . . . ?
C50 C53 C54 O18 -100.0(3) . . . . ?
C50 C53 C54 O19 75.8(4) . . . . ?
C9 O3 B029 O4 -3.4(3) . . . . ?
C9 O3 B029 C11 174.2(3) . . . . ?
C9 C10 C6 C5 73.6(3) . . . . ?
C9 C10 C6 C8 -33.2(3) . . . . ?
C9 C7 C8 C6 -59.5(3) . . . . ?
C10 O4 B029 O3 2.2(3) . . . . ?
C10 O4 B029 C11 -175.1(3) . . . . ?
C10 C9 C7 C4 -68.8(3) . . . . ?
C10 C9 C7 C8 39.0(3) . . . . ?
C10 C6 C8 C7 57.3(2) . . . . ?
C6 C5 C4 C7 -4.1(3) . . . . ?
C6 C5 C4 C3 -123.3(2) . . . . ?
C48 C47 C50 O20 33.7(3) . . . . ?
C48 C47 C50 C53 -74.4(3) . . . . ?
C48 C47 C50 C01A 159.0(3) . . . . ?
C48 C47 C44 C43 74.2(3) . . . . ?
C48 C47 C44 C46 -33.3(3) . . . . ?
C48 C49 C51 O16 -32.7(5) . . . . ?
C48 C49 C51 O17 144.8(3) . . . . ?
C48 C45 C42 C43 74.1(3) . . . . ?
C48 C45 C42 C36 -176.2(2) . . . . ?
C48 C45 C46 C44 -55.0(3) . . . . ?
C4 C5 C6 C10 -68.2(3) . . . . ?
C4 C5 C6 C8 36.1(3) . . . . ?
C4 C7 C8 C6 50.1(3) . . . . ?
C4 C3 C2 O2 80.8(3) . . . . ?
C4 C3 C2 O1 -93.4(4) . . . . ?
C53 C5 C6 C10 -165.5(2) 2_566 . . . ?
C53 C5 C6 C8 -61.3(3) 2_566 . . . ?
C53 C5 C4 C7 116.7(2) 2_566 . . . ?
C53 C5 C4 C3 -2.6(2) 2_566 . . . ?
C53 C50 C01A O22 -74.0(4) . . . . ?
C53 C50 C01A O21 104.3(3) . . . . ?
C53 C3 C2 O2 -173.8(3) 2_566 . . . ?
C53 C3 C2 O1 12.0(5) 2_566 . . . ?
C49 O20 C50 C47 -53.9(3) . . . . ?
C49 O20 C50 C53 61.9(2) . . . . ?
C49 O20 C50 C01A -178.8(2) . . . . ?
C49 C48 C45 C42 178.6(2) . . . . ?
C49 C48 C45 C46 -73.7(3) . . . . ?
C49 C3 C2 O2 -49.4(3) 2_566 . . . ?
C49 C3 C2 O1 136.4(3) 2_566 . . . ?
C17 C14 C16 C15 178.0(3) . . . . ?
C17 C14 C13 C12 -177.6(4) . . . . ?
C17 C18 C19 C20 -1.4(5) . . . . ?
C7 C9 C10 O4 118.1(2) . . . . ?
C7 C9 C10 C6 -3.6(3) . . . . ?
C7 C4 C3 C53 -103.0(3) . . . 2_566 ?
C7 C4 C3 C49 155.9(2) . . . 2_566 ?
C7 C4 C3 C2 23.3(3) . . . . ?
C01A C50 C53 C5 -65.4(3) . . . 2_566 ?
C01A C50 C53 C54 69.8(3) . . . . ?
C01A C50 C53 C3 -159.5(2) . . . 2_566 ?
C20 C22 C21 C17 -2.0(5) . . . . ?
C29 C28 C25 C23 -64.9(3) . . . . ?
C29 C28 C25 C27 38.4(3) . . . . ?
C29 C26 C24 O6 47.0(4) . . . . ?
C29 C26 C24 C23 -67.7(3) . . . . ?
C29 C26 C27 C25 48.6(3) . . . . ?
C29 C31 C32 O9 -88.1(4) . . . . ?
C29 C31 C32 O10 81.7(4) . . . . ?
C3 C4 C7 C9 172.5(2) . . . . ?
C3 C4 C7 C8 69.1(3) . . . . ?
C3 C53 C54 O18 143.0(3) 2_566 . . . ?
C3 C53 C54 O19 -41.2(4) 2_566 . . . ?
C3 C49 C51 O16 96.7(4) 2_566 . . . ?
C3 C49 C51 O17 -85.8(4) 2_566 . . . ?
C30 C28 C25 C23 -162.9(3) . . . . ?
C30 C28 C25 C27 -59.6(3) . . . . ?
C30 C31 C32 O9 19.7(5) . . . . ?
C30 C31 C32 O10 -170.5(3) . . . . ?
C11 C15 C16 C14 -1.3(6) . . . . ?
C11 C12 C13 C14 0.4(7) . . . . ?
C28 C29 C26 C24 76.2(3) . . . . ?
C28 C29 C26 C27 -26.0(3) . . . . ?
C28 C29 C31 C30 5.9(2) . . . . ?
C28 C29 C31 C36 -95.0(3) . . . . ?
C28 C29 C31 C32 139.7(3) . . . . ?
C28 C30 C37 O15 -55.4(3) . . . . ?
C28 C30 C37 C38 66.2(3) . . . . ?
C28 C30 C37 C43 -165.0(2) . . . . ?
C28 C30 C31 C29 -5.8(2) . . . . ?
C28 C30 C31 C36 108.4(3) . . . . ?
C28 C30 C31 C32 -123.5(3) . . . . ?
C28 C30 C34 O7 148.7(3) . . . . ?
C28 C30 C34 O8 -33.7(4) . . . . ?
C28 C25 C27 C26 -53.1(3) . . . . ?
C45 C48 C49 O20 79.2(3) . . . . ?
C45 C48 C49 C3 -174.1(2) . . . 2_566 ?
C45 C48 C49 C51 -41.3(4) . . . . ?
C45 C42 C36 O15 -77.7(3) . . . . ?
C45 C42 C36 C31 174.7(3) . . . . ?
C45 C42 C36 C40 40.8(4) . . . . ?
C22 C20 C19 C18 0.8(5) . . . . ?
C22 C20 B02G O6 -6.6(5) . . . . ?
C22 C20 B02G O5 174.8(3) . . . . ?
C44 C47 C50 O20 -76.7(3) . . . . ?
C44 C47 C50 C53 175.2(2) . . . . ?
C44 C47 C50 C01A 48.5(3) . . . . ?
C44 C47 C48 C49 120.4(3) . . . . ?
C44 C47 C48 C45 -1.6(3) . . . . ?
C44 C43 C42 C45 -0.8(3) . . . . ?
C44 C43 C42 C36 -123.1(3) . . . . ?
C44 C43 C37 O15 79.7(3) . . . . ?
C44 C43 C37 C30 -172.9(2) . . . . ?
C44 C43 C37 C38 -43.4(3) . . . . ?
C26 C29 C28 C30 112.8(3) . . . . ?
C26 C29 C28 C25 -7.3(3) . . . . ?
C26 C29 C31 C30 -100.6(3) . . . . ?
C26 C29 C31 C36 158.5(3) . . . . ?
C26 C29 C31 C32 33.2(4) . . . . ?
C43 C44 C46 C45 -54.1(3) . . . . ?
C43 C42 C36 O15 33.3(3) . . . . ?
C43 C42 C36 C31 -74.3(3) . . . . ?
C43 C42 C36 C40 151.8(3) . . . . ?
C21 C17 C14 C16 26.7(5) . . . . ?
C21 C17 C14 C13 -156.4(4) . . . . ?
C21 C17 C18 C19 0.2(5) . . . . ?
C14 C17 C21 C22 -178.7(3) . . . . ?
C14 C17 C18 C19 -179.6(3) . . . . ?
C42 C45 C46 C44 53.5(3) . . . . ?
C42 C43 C37 O15 -31.5(3) . . . . ?
C42 C43 C37 C30 75.9(3) . . . . ?
C42 C43 C37 C38 -154.7(3) . . . . ?
C42 C36 C31 C29 170.2(2) . . . . ?
C42 C36 C31 C30 77.1(3) . . . . ?
C42 C36 C31 C32 -63.6(3) . . . . ?
C42 C36 C40 O12 -155.9(3) . . . . ?
C42 C36 C40 O11 19.9(6) . . . . ?
C37 O15 C36 C42 -53.8(3) . . . . ?
C37 O15 C36 C31 58.3(3) . . . . ?
C37 O15 C36 C40 -178.4(2) . . . . ?
C37 C30 C28 C29 106.1(2) . . . . ?
C37 C30 C28 C25 -148.4(3) . . . . ?
C37 C30 C31 C29 -117.3(2) . . . . ?
C37 C30 C31 C36 -3.1(3) . . . . ?
C37 C30 C31 C32 125.0(3) . . . . ?
C37 C30 C34 O7 -77.8(4) . . . . ?
C37 C30 C34 O8 99.8(3) . . . . ?
C37 C43 C42 C45 121.3(3) . . . . ?
C37 C43 C42 C36 -1.0(3) . . . . ?
C36 O15 C37 C30 -60.6(3) . . . . ?
C36 O15 C37 C38 176.6(2) . . . . ?
C36 O15 C37 C43 52.9(3) . . . . ?
C36 C31 C32 O9 144.3(3) . . . . ?
C36 C31 C32 O10 -45.8(4) . . . . ?
C18 C17 C21 C22 1.5(5) . . . . ?
C18 C17 C14 C16 -153.5(4) . . . . ?
C18 C17 C14 C13 23.4(5) . . . . ?
C23 O5 B02G O6 1.3(4) . . . . ?
C23 O5 B02G C20 180.0(3) . . . . ?
C23 C25 C27 C26 57.1(3) . . . . ?
C31 C29 C28 C30 -6.0(2) . . . . ?
C31 C29 C28 C25 -126.2(2) . . . . ?
C31 C29 C26 C24 175.2(3) . . . . ?
C31 C29 C26 C27 72.9(3) . . . . ?
C31 C30 C28 C29 5.9(2) . . . . ?
C31 C30 C28 C25 111.3(3) . . . . ?
C31 C30 C37 O15 37.6(3) . . . . ?
C31 C30 C37 C38 159.1(3) . . . . ?
C31 C30 C37 C43 -72.0(3) . . . . ?
C31 C30 C34 O7 39.2(5) . . . . ?
C31 C30 C34 O8 -143.1(3) . . . . ?
C31 C36 C40 O12 74.3(4) . . . . ?
C31 C36 C40 O11 -109.9(4) . . . . ?
C24 O6 B02G O5 -3.8(4) . . . . ?
C24 O6 B02G C20 177.5(3) . . . . ?
C24 C26 C27 C25 -60.1(3) . . . . ?
C24 C23 C25 C28 73.4(3) . . . . ?
C24 C23 C25 C27 -32.5(3) . . . . ?
C19 C20 C22 C21 0.8(5) . . . . ?
C19 C20 B02G O6 171.0(3) . . . . ?
C19 C20 B02G O5 -7.6(5) . . . . ?
C25 C23 C24 O6 -126.6(3) . . . . ?
C25 C23 C24 C26 -4.7(3) . . . . ?
C46 C45 C42 C43 -33.6(3) . . . . ?
C46 C45 C42 C36 76.1(3) . . . . ?
C46 C44 C43 C42 35.2(3) . . . . ?
C46 C44 C43 C37 -75.3(3) . . . . ?
C27 C26 C24 O6 154.3(3) . . . . ?
C27 C26 C24 C23 39.5(3) . . . . ?
C40 C36 C31 C29 -55.9(4) . . . . ?
C40 C36 C31 C30 -149.0(3) . . . . ?
C40 C36 C31 C32 70.3(4) . . . . ?
C34 C30 C28 C29 -120.1(3) . . . . ?
C34 C30 C28 C25 -14.7(4) . . . . ?
C34 C30 C37 O15 166.8(3) . . . . ?
C34 C30 C37 C38 -71.7(3) . . . . ?
C34 C30 C37 C43 57.2(3) . . . . ?
C34 C30 C31 C29 119.7(3) . . . . ?
C34 C30 C31 C36 -126.1(3) . . . . ?
C34 C30 C31 C32 2.0(5) . . . . ?
C15 C11 B029 O4 -21.0(5) . . . . ?
C15 C11 B029 O3 161.7(3) . . . . ?
C15 C11 C12 C13 -0.6(6) . . . . ?
B029 O4 C10 C9 -0.2(3) . . . . ?
B029 O4 C10 C6 113.2(3) . . . . ?
B029 O3 C9 C10 2.9(3) . . . . ?
B029 O3 C9 C7 -109.5(3) . . . . ?
B029 C11 C15 C16 -177.8(3) . . . . ?
B029 C11 C12 C13 178.3(4) . . . . ?
C12 C11 C15 C16 1.1(6) . . . . ?
C12 C11 B029 O4 160.1(3) . . . . ?
C12 C11 B029 O3 -17.2(5) . . . . ?
C16 C14 C13 C12 -0.6(6) . . . . ?
C13 C14 C16 C15 1.0(6) . . . . ?
C55 O18 C54 O19 -8.9(5) . . . . ?
C55 O18 C54 C53 167.0(3) . . . . ?
B02G O6 C24 C26 -109.6(3) . . . . ?
B02G O6 C24 C23 4.5(3) . . . . ?
B02G O5 C23 C24 1.7(3) . . . . ?
B02G O5 C23 C25 115.5(3) . . . . ?
B02G C20 C22 C21 178.5(3) . . . . ?
B02G C20 C19 C18 -176.9(3) . . . . ?
C35 O8 C34 O7 2.8(5) . . . . ?
C35 O8 C34 C30 -174.9(3) . . . . ?
C33 O9 C32 O10 1.2(6) . . . . ?
C33 O9 C32 C31 170.4(3) . . . . ?
C56 O21 C01A O22 -1.5(5) . . . . ?
C56 O21 C01A C50 -179.7(3) . . . . ?
C1 O2 C2 O1 -1.6(5) . . . . ?
C1 O2 C2 C3 -176.2(3) . . . . ?
C41 O12 C40 O11 4.2(6) . . . . ?
C41 O12 C40 C36 180.0(4) . . . . ?
C52 O17 C51 O16 0.8(7) . . . . ?
C52 O17 C51 C49 -176.6(4) . . . . ?
C39 O13 C38 O14 0.6(6) . . . . ?
C39 O13 C38 C37 -179.0(3) . . . . ?
C57 O16 C51 O17 23.9(17) . . . . ?
C57 O16 C51 C49 -158.9(15) . . . . ?
