#------------------------------------------------------------------------------
#$Date: 2023-11-02 04:27:17 +0200 (Thu, 02 Nov 2023) $
#$Revision: 287240 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/76/7247652.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_7247652
loop_
_publ_author_name
'Zamora-Moreno, Julio'
'Salomón-Flores, María K.'
'Valdes-García, Josue'
'Pinzón-Vanegas, Cristian'
'Martínez-Otero, Diego'
'Barroso-Flores, Joaquín'
'Villamil-Ramos, Raúl'
'Romero-Solano, Miguel Á.'
'Dorazco-González, Alejandro'
_publ_section_title
;
 Water-soluble fluorescent chemosensor for sorbitol based on a dicationic
 diboronic receptor. Crystal structure and spectroscopic studies
;
_journal_issue                   46
_journal_name_full               'RSC Advances'
_journal_page_first              32185
_journal_page_last               32198
_journal_paper_doi               10.1039/D3RA06198A
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety
'C39 H33 B2 N5 O6, O4 S, 3(C2 H6 O S), 3.201(H2 O)'
_chemical_formula_sum            'C45 H57.41 B2 N5 O16.21 S4'
_chemical_formula_weight         1077.52
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-07-12 deposited with the CCDC.	2023-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                95.8776(14)
_cell_angle_beta                 100.6117(14)
_cell_angle_gamma                102.3371(14)
_cell_formula_units_Z            2
_cell_length_a                   11.5675(8)
_cell_length_b                   14.3355(10)
_cell_length_c                   15.8991(11)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.64
_cell_volume                     2503.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            107739
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.445
_diffrn_reflns_theta_min         1.824
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1132
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.261
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         11433
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0539P)²+2.2470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1105
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9952
_reflns_number_total             11433
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra06198a2.cif
_cod_data_source_block           125DGA23_0m
_cod_database_code               7247652
_shelx_shelxl_version_number     2019/3
_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_min   0.924
_shelx_estimated_absorpt_t_max   0.934
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
S1 S 0.64126(4) 0.68624(3) 0.20183(3) 0.01871(9) Uani 1 1 d . . . . .
O7 O 0.64012(12) 0.62656(9) 0.12015(8) 0.0258(3) Uani 1 1 d . . . . .
O8 O 0.53727(12) 0.64425(9) 0.23885(9) 0.0247(3) Uani 1 1 d . . . . .
O9 O 0.63485(12) 0.78447(8) 0.18600(8) 0.0228(3) Uani 1 1 d . . . . .
O10 O 0.75558(12) 0.69081(9) 0.26424(8) 0.0241(3) Uani 1 1 d . . . . .
S3 S 0.60869(4) 1.17468(3) -0.04831(3) 0.02195(10) Uani 1 1 d . . . . .
O16 O 0.71646(12) 1.15450(10) 0.01161(9) 0.0286(3) Uani 1 1 d . . . . .
C42 C 0.55341(18) 1.25836(16) 0.01489(12) 0.0296(4) Uani 1 1 d . . . . .
H42A H 0.490560 1.278893 -0.021514 0.044 Uiso 1 1 calc R U . . .
H42B H 0.618377 1.313351 0.040698 0.044 Uiso 1 1 calc R U . . .
H42C H 0.521511 1.227915 0.059538 0.044 Uiso 1 1 calc R U . . .
C43 C 0.67274(16) 1.25504(13) -0.11488(11) 0.0232(3) Uani 1 1 d . . . . .
H43A H 0.714725 1.222554 -0.150713 0.035 Uiso 1 1 calc R U . . .
H43B H 0.728562 1.310245 -0.079049 0.035 Uiso 1 1 calc R U . . .
H43C H 0.609462 1.275643 -0.150759 0.035 Uiso 1 1 calc R U . . .
S4 S 0.29709(4) 1.22054(3) 0.25884(3) 0.02785(11) Uani 1 1 d . . . . .
O17 O 0.40340(13) 1.19577(9) 0.31480(9) 0.0291(3) Uani 1 1 d . . . . .
C44 C 0.2451(2) 1.30357(17) 0.32430(16) 0.0409(5) Uani 1 1 d . . . . .
H44A H 0.309721 1.359722 0.347167 0.061 Uiso 1 1 calc R U . . .
H44B H 0.218827 1.273802 0.371113 0.061 Uiso 1 1 calc R U . . .
H44C H 0.178641 1.322150 0.290048 0.061 Uiso 1 1 calc R U . . .
C45 C 0.3585(2) 1.3038(2) 0.19435(16) 0.0497(6) Uani 1 1 d . . . . .
H45A H 0.396457 1.272221 0.154796 0.075 Uiso 1 1 calc R U . . .
H45B H 0.417528 1.356756 0.230921 0.075 Uiso 1 1 calc R U . . .
H45C H 0.294907 1.327656 0.162404 0.075 Uiso 1 1 calc R U . . .
S2 S 0.79438(5) 1.30734(4) 0.34060(3) 0.02809(13) Uani 0.9505(13) 1 d D U P A 1
O15 O 0.83983(17) 1.22617(13) 0.30220(11) 0.0394(4) Uani 0.9505(13) 1 d D U P A
1
C40 C 0.6781(2) 1.3257(2) 0.25919(15) 0.0336(5) Uani 0.9505(13) 1 d D U P A 1
H40A H 0.708157 1.334563 0.207437 0.050 Uiso 0.9505(13) 1 calc R U P A 1
H40B H 0.652419 1.382057 0.278593 0.050 Uiso 0.9505(13) 1 calc R U P A 1
H40C H 0.610766 1.270462 0.247382 0.050 Uiso 0.9505(13) 1 calc R U P A 1
C41 C 0.9034(2) 1.41671(19) 0.34158(18) 0.0405(5) Uani 0.9505(13) 1 d D U P A 1
H41A H 0.927132 1.416144 0.286804 0.061 Uiso 0.9505(13) 1 calc R U P A 1
H41B H 0.973097 1.421993 0.386757 0.061 Uiso 0.9505(13) 1 calc R U P A 1
H41C H 0.868462 1.470767 0.351694 0.061 Uiso 0.9505(13) 1 calc R U P A 1
S2A S 0.8476(9) 1.3312(8) 0.2673(7) 0.0333(5) Uani 0.0495(13) 1 d D U P A 2
O15A O 0.886(3) 1.2468(17) 0.283(2) 0.0336(8) Uani 0.0495(13) 1 d D U P A 2
C40A C 0.695(2) 1.329(4) 0.237(3) 0.0315(8) Uani 0.0495(13) 1 d D U P A 2
H40D H 0.685497 1.392231 0.228742 0.047 Uiso 0.0495(13) 1 calc R U P A 2
H40E H 0.660173 1.285147 0.183889 0.047 Uiso 0.0495(13) 1 calc R U P A 2
H40F H 0.654210 1.307017 0.281439 0.047 Uiso 0.0495(13) 1 calc R U P A 2
C41A C 0.893(4) 1.410(3) 0.370(2) 0.0338(8) Uani 0.0495(13) 1 d D U P A 2
H41D H 0.869349 1.469813 0.363811 0.051 Uiso 0.0495(13) 1 calc R U P A 2
H41E H 0.854866 1.379583 0.412396 0.051 Uiso 0.0495(13) 1 calc R U P A 2
H41F H 0.979555 1.423580 0.389715 0.051 Uiso 0.0495(13) 1 calc R U P A 2
O1 O 1.14384(11) -0.15053(8) 0.22179(7) 0.0184(2) Uani 1 1 d . . . . .
O2 O 0.77278(12) 0.48718(9) 0.12471(9) 0.0255(3) Uani 1 1 d D . . . .
H2A H 0.7268(19) 0.5248(15) 0.1293(16) 0.038 Uiso 1 1 d D U . . .
O3 O 0.92727(12) 0.62779(9) 0.19559(8) 0.0250(3) Uani 1 1 d D . . . .
H3A H 0.8731(17) 0.6470(17) 0.2165(15) 0.037 Uiso 1 1 d D U . . .
O4 O 0.86679(13) -0.12782(10) 0.57682(8) 0.0283(3) Uani 1 1 d . . . . .
O5 O 0.73931(13) 0.61638(10) 0.41252(9) 0.0313(3) Uani 1 1 d D . . . .
H5 H 0.737(2) 0.6429(18) 0.3677(11) 0.047 Uiso 1 1 d D U . . .
O6 O 0.55480(12) 0.50474(9) 0.33632(8) 0.0254(3) Uani 1 1 d D . . . .
H6 H 0.548(2) 0.5436(15) 0.3008(13) 0.038 Uiso 1 1 d D U . . .
N1 N 0.97440(11) -0.12068(9) 0.38300(8) 0.0133(2) Uani 1 1 d . . . . .
N2 N 1.02452(12) -0.04547(10) 0.24295(8) 0.0147(3) Uani 1 1 d D . . . .
H2N H 0.9763(16) -0.0324(15) 0.2739(12) 0.022 Uiso 1 1 d D U . . .
N3 N 1.07985(12) 0.19633(9) -0.00831(8) 0.0160(3) Uani 1 1 d . . . . .
N4 N 0.81788(12) -0.04745(10) 0.46302(8) 0.0145(3) Uani 1 1 d D . . . .
H4N H 0.8275(19) -0.0407(15) 0.4119(8) 0.022 Uiso 1 1 d D U . . .
N5 N 0.51596(12) 0.16846(9) 0.58386(9) 0.0157(3) Uani 1 1 d . . . . .
C1 C 1.04251(13) -0.16270(11) 0.33917(9) 0.0128(3) Uani 1 1 d . . . . .
C2 C 1.08730(14) -0.24090(11) 0.36317(10) 0.0157(3) Uani 1 1 d . . . . .
H2 H 1.132255 -0.269289 0.329822 0.019 Uiso 1 1 calc R U . . .
C3 C 1.06336(15) -0.27554(12) 0.43797(10) 0.0187(3) Uani 1 1 d . . . . .
H3 H 1.092669 -0.327308 0.456170 0.022 Uiso 1 1 calc R U . . .
C4 C 0.99492(15) -0.23157(12) 0.48516(10) 0.0183(3) Uani 1 1 d . . . . .
H4 H 0.978592 -0.252421 0.536177 0.022 Uiso 1 1 calc R U . . .
C5 C 0.95130(14) -0.15568(11) 0.45448(10) 0.0145(3) Uani 1 1 d . . . . .
C6 C 1.07533(13) -0.11987(11) 0.26166(9) 0.0135(3) Uani 1 1 d . . . . .
C7 C 1.04590(13) 0.01361(11) 0.18011(10) 0.0140(3) Uani 1 1 d . . . . .
C8 C 0.98426(14) 0.08934(12) 0.17578(11) 0.0173(3) Uani 1 1 d . . . . .
H8 H 0.936310 0.098050 0.215516 0.021 Uiso 1 1 calc R U . . .
C9 C 0.99340(14) 0.14968(11) 0.11495(10) 0.0168(3) Uani 1 1 d . . . . .
H9 H 0.950101 0.197384 0.112163 0.020 Uiso 1 1 calc R U . . .
C10 C 1.06942(14) 0.13885(11) 0.05624(10) 0.0144(3) Uani 1 1 d . . . . .
C11 C 1.15917(15) 0.19023(12) -0.05866(10) 0.0191(3) Uani 1 1 d . . . . .
H11 H 1.165784 0.230892 -0.100403 0.023 Uiso 1 1 calc R U . . .
C12 C 1.23227(15) 0.12474(12) -0.05048(10) 0.0198(3) Uani 1 1 d . . . . .
H12 H 1.288973 0.123485 -0.084884 0.024 Uiso 1 1 calc R U . . .
C13 C 1.22003(15) 0.06216(12) 0.00863(10) 0.0174(3) Uani 1 1 d . . . . .
H13 H 1.265669 0.016062 0.012700 0.021 Uiso 1 1 calc R U . . .
C14 C 1.13769(14) 0.06798(11) 0.06344(10) 0.0141(3) Uani 1 1 d . . . . .
C15 C 1.12305(14) 0.00395(11) 0.12487(10) 0.0140(3) Uani 1 1 d . . . . .
H15 H 1.165256 -0.044440 0.127991 0.017 Uiso 1 1 calc R U . . .
C16 C 0.99989(15) 0.26413(11) -0.02400(10) 0.0186(3) Uani 1 1 d . . . . .
H16A H 0.918787 0.232750 -0.019248 0.022 Uiso 1 1 calc R U . . .
H16B H 0.995760 0.278726 -0.082563 0.022 Uiso 1 1 calc R U . . .
C17 C 1.04276(15) 0.35756(11) 0.03847(10) 0.0175(3) Uani 1 1 d . . . . .
C18 C 0.95773(15) 0.39775(12) 0.07090(10) 0.0181(3) Uani 1 1 d . . . . .
H18 H 0.877170 0.363514 0.057977 0.022 Uiso 1 1 calc R U . . .
C19 C 0.99012(15) 0.48853(12) 0.12258(10) 0.0188(3) Uani 1 1 d . . . . .
C20 C 1.11292(16) 0.53563(12) 0.14399(11) 0.0210(3) Uani 1 1 d . . . . .
H20 H 1.137325 0.595029 0.179603 0.025 Uiso 1 1 calc R U . . .
C21 C 1.19933(16) 0.49580(12) 0.11333(12) 0.0237(4) Uani 1 1 d . . . . .
H21 H 1.280724 0.527795 0.129282 0.028 Uiso 1 1 calc R U . . .
C22 C 1.16367(16) 0.40778(12) 0.05860(11) 0.0215(3) Uani 1 1 d . . . . .
H22 H 1.220731 0.382584 0.035511 0.026 Uiso 1 1 calc R U . . .
C23 C 0.87494(14) -0.10919(12) 0.50449(10) 0.0170(3) Uani 1 1 d . . . . .
C24 C 0.74350(13) 0.00552(11) 0.49671(10) 0.0138(3) Uani 1 1 d . . . . .
C25 C 0.70348(14) 0.07429(11) 0.44766(10) 0.0154(3) Uani 1 1 d . . . . .
H25 H 0.728447 0.082907 0.396049 0.018 Uiso 1 1 calc R U . . .
C26 C 0.47492(14) 0.24292(11) 0.53573(11) 0.0183(3) Uani 1 1 d . . . . .
H26A H 0.409024 0.261081 0.558099 0.022 Uiso 1 1 calc R U . . .
H26B H 0.444354 0.215906 0.475204 0.022 Uiso 1 1 calc R U . . .
C27 C 0.70736(14) -0.00693(11) 0.57387(10) 0.0150(3) Uani 1 1 d . . . . .
H27 H 0.732887 -0.051916 0.606454 0.018 Uiso 1 1 calc R U . . .
C28 C 0.63174(13) 0.04870(11) 0.60302(10) 0.0146(3) Uani 1 1 d . . . . .
C29 C 0.59484(14) 0.03713(12) 0.68213(10) 0.0178(3) Uani 1 1 d . . . . .
H29 H 0.622044 -0.006262 0.715951 0.021 Uiso 1 1 calc R U . . .
C30 C 0.48159(14) 0.15563(12) 0.65832(10) 0.0180(3) Uani 1 1 d . . . . .
H30 H 0.430904 0.191923 0.676951 0.022 Uiso 1 1 calc R U . . .
C31 C 0.51916(15) 0.08977(12) 0.70883(10) 0.0191(3) Uani 1 1 d . . . . .
H31 H 0.493191 0.081563 0.760162 0.023 Uiso 1 1 calc R U . . .
C32 C 0.59173(13) 0.11626(11) 0.55324(10) 0.0143(3) Uani 1 1 d . . . . .
C33 C 0.62892(14) 0.12835(11) 0.47450(10) 0.0160(3) Uani 1 1 d . . . . .
H33 H 0.603077 0.172599 0.441121 0.019 Uiso 1 1 calc R U . . .
C34 C 0.57590(14) 0.33199(11) 0.54315(11) 0.0169(3) Uani 1 1 d . . . . .
C35 C 0.57279(15) 0.38587(12) 0.47543(11) 0.0188(3) Uani 1 1 d . . . . .
H35 H 0.510871 0.364768 0.426442 0.023 Uiso 1 1 calc R U . . .
C36 C 0.66017(15) 0.47098(12) 0.47883(11) 0.0188(3) Uani 1 1 d . . . . .
C37 C 0.75457(15) 0.49841(12) 0.55183(11) 0.0209(3) Uani 1 1 d . . . . .
H37 H 0.816011 0.553088 0.554561 0.025 Uiso 1 1 calc R U . . .
C38 C 0.75852(16) 0.44563(13) 0.62047(11) 0.0231(3) Uani 1 1 d . . . . .
H38 H 0.821685 0.465494 0.668796 0.028 Uiso 1 1 calc R U . . .
C39 C 0.66820(16) 0.36326(12) 0.61690(11) 0.0204(3) Uani 1 1 d . . . . .
H39 H 0.669254 0.329056 0.663571 0.025 Uiso 1 1 calc R U . . .
B1 B 0.65076(18) 0.53519(14) 0.40408(12) 0.0206(4) Uani 1 1 d . . . . .
B2 B 0.88999(18) 0.53735(14) 0.14974(12) 0.0198(4) Uani 1 1 d . . . . .
O11 O 0.77839(10) 0.96037(9) 0.27358(7) 0.0179(2) Uani 1 1 d D . . . .
H11A H 0.7443(18) 0.9038(8) 0.2527(14) 0.027 Uiso 1 1 d D U . . .
H11B H 0.7482(19) 0.9938(14) 0.2402(12) 0.027 Uiso 1 1 d D U . . .
O12 O 0.69270(14) 1.09106(11) 0.16931(9) 0.0325(3) Uani 1 1 d D . . . .
H12A H 0.731(2) 1.1391(14) 0.2072(14) 0.049 Uiso 1 1 d D U . . .
H12B H 0.696(3) 1.106(2) 0.1195(10) 0.049 Uiso 1 1 d D U . . .
O13 O 0.45087(17) 1.08874(15) 0.16196(13) 0.0297(6) Uani 0.714(5) 1 d D . P B 1
H13A H 0.5233(14) 1.084(3) 0.168(2) 0.044 Uiso 0.714(5) 1 d D U P B 1
H13B H 0.456(3) 1.123(2) 0.2095(13) 0.044 Uiso 0.714(5) 1 d D U P B 1
O14 O 0.4526(3) 0.4495(2) 0.06347(19) 0.0331(10) Uani 0.487(5) 1 d D . P C 1
H14A H 0.499(4) 0.5052(18) 0.074(4) 0.050 Uiso 0.487(5) 1 d D U P C 1
H14B H 0.454(5) 0.436(4) 0.0111(12) 0.050 Uiso 0.487(5) 1 d D U P C 1
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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'
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
O9 S1 O8 108.88(7) . . ?
O9 S1 O7 109.92(7) . . ?
O8 S1 O7 110.68(8) . . ?
O9 S1 O10 109.23(8) . . ?
O8 S1 O10 109.33(7) . . ?
O7 S1 O10 108.78(7) . . ?
O16 S3 C43 105.18(8) . . ?
O16 S3 C42 106.09(9) . . ?
C43 S3 C42 97.94(9) . . ?
S3 C42 H42A 109.5 . . ?
S3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
S3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
S3 C43 H43A 109.5 . . ?
S3 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
S3 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O17 S4 C45 106.34(10) . . ?
O17 S4 C44 107.44(10) . . ?
C45 S4 C44 96.44(12) . . ?
S4 C44 H44A 109.5 . . ?
S4 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
S4 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
S4 C45 H45A 109.5 . . ?
S4 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
S4 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O15 S2 C40 106.47(11) . . ?
O15 S2 C41 107.27(12) . . ?
C40 S2 C41 97.47(12) . . ?
S2 C40 H40A 109.5 . . ?
S2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
S2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
S2 C41 H41A 109.5 . . ?
S2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
S2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O15A S2A C40A 121(2) . . ?
O15A S2A C41A 105.3(17) . . ?
C40A S2A C41A 102.6(17) . . ?
S2A C40A H40D 109.5 . . ?
S2A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
S2A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
S2A C41A H41D 109.5 . . ?
S2A C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
S2A C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
B2 O2 H2A 109.7(17) . . ?
B2 O3 H3A 114.2(17) . . ?
B1 O5 H5 113.9(19) . . ?
B1 O6 H6 114.9(18) . . ?
C5 N1 C1 117.13(13) . . ?
C6 N2 C7 127.19(13) . . ?
C6 N2 H2N 116.3(14) . . ?
C7 N2 H2N 116.5(14) . . ?
C11 N3 C10 120.91(14) . . ?
C11 N3 C16 118.88(13) . . ?
C10 N3 C16 120.19(13) . . ?
C23 N4 C24 125.78(13) . . ?
C23 N4 H4N 117.4(14) . . ?
C24 N4 H4N 116.8(14) . . ?
C30 N5 C32 121.27(14) . . ?
C30 N5 C26 118.28(13) . . ?
C32 N5 C26 120.41(13) . . ?
N1 C1 C2 123.55(14) . . ?
N1 C1 C6 117.46(13) . . ?
C2 C1 C6 118.95(13) . . ?
C3 C2 C1 118.43(14) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 118.77(15) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 118.46(14) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 123.61(14) . . ?
N1 C5 C23 117.78(14) . . ?
C4 C5 C23 118.60(14) . . ?
O1 C6 N2 124.93(14) . . ?
O1 C6 C1 121.09(14) . . ?
N2 C6 C1 113.96(13) . . ?
C15 C7 N2 124.54(14) . . ?
C15 C7 C8 119.38(14) . . ?
N2 C7 C8 116.07(13) . . ?
C9 C8 C7 121.90(14) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 119.29(14) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N3 C10 C9 121.85(14) . . ?
N3 C10 C14 118.69(14) . . ?
C9 C10 C14 119.47(14) . . ?
N3 C11 C12 121.86(15) . . ?
N3 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C11 119.47(15) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 119.68(15) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C10 119.17(14) . . ?
C13 C14 C15 120.79(14) . . ?
C10 C14 C15 120.04(14) . . ?
C7 C15 C14 119.73(14) . . ?
C7 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
N3 C16 C17 113.15(13) . . ?
N3 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
N3 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C22 119.37(15) . . ?
C18 C17 C16 119.00(15) . . ?
C22 C17 C16 121.43(15) . . ?
C17 C18 C19 121.81(15) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 117.35(16) . . ?
C20 C19 B2 121.92(15) . . ?
C18 C19 B2 120.61(15) . . ?
C21 C20 C19 121.54(16) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 119.78(16) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 120.03(16) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
O4 C23 N4 124.55(14) . . ?
O4 C23 C5 120.30(14) . . ?
N4 C23 C5 115.15(13) . . ?
C27 C24 N4 123.32(14) . . ?
C27 C24 C25 119.36(14) . . ?
N4 C24 C25 117.32(13) . . ?
C33 C25 C24 121.62(14) . . ?
C33 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
N5 C26 C34 112.07(13) . . ?
N5 C26 H26A 109.2 . . ?
C34 C26 H26A 109.2 . . ?
N5 C26 H26B 109.2 . . ?
C34 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C24 C27 C28 119.87(14) . . ?
C24 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C32 120.20(14) . . ?
C27 C28 C29 120.41(14) . . ?
C32 C28 C29 119.38(14) . . ?
C31 C29 C28 119.97(15) . . ?
C31 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
N5 C30 C31 122.02(15) . . ?
N5 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C29 C31 C30 119.13(15) . . ?
C29 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
N5 C32 C28 118.22(14) . . ?
N5 C32 C33 122.27(14) . . ?
C28 C32 C33 119.51(14) . . ?
C25 C33 C32 119.43(14) . . ?
C25 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C35 C34 C39 119.47(15) . . ?
C35 C34 C26 118.39(15) . . ?
C39 C34 C26 122.09(15) . . ?
C34 C35 C36 121.79(15) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C37 C36 C35 117.55(15) . . ?
C37 C36 B1 121.19(15) . . ?
C35 C36 B1 121.25(15) . . ?
C38 C37 C36 121.30(16) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C39 C38 C37 120.01(16) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C34 119.78(16) . . ?
C38 C39 H39 120.1 . . ?
C34 C39 H39 120.1 . . ?
O5 B1 O6 125.02(17) . . ?
O5 B1 C36 117.38(16) . . ?
O6 B1 C36 117.59(15) . . ?
O2 B2 O3 124.51(17) . . ?
O2 B2 C19 117.97(15) . . ?
O3 B2 C19 117.51(16) . . ?
H11A O11 H11B 105(2) . . ?
H12A O12 H12B 109(3) . . ?
H13A O13 H13B 99(4) . . ?
H14A O14 H14B 99(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
S1 O9 1.4703(12) . ?
S1 O8 1.4763(13) . ?
S1 O7 1.4764(12) . ?
S1 O10 1.4847(14) . ?
S3 O16 1.5226(14) . ?
S3 C43 1.7804(18) . ?
S3 C42 1.7819(19) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
S4 O17 1.5094(14) . ?
S4 C45 1.772(3) . ?
S4 C44 1.773(2) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
S2 O15 1.4958(17) . ?
S2 C40 1.770(2) . ?
S2 C41 1.786(2) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
S2A O15A 1.407(17) . ?
S2A C40A 1.736(18) . ?
S2A C41A 1.817(18) . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
O1 C6 1.2247(19) . ?
O2 B2 1.357(2) . ?
O2 H2A 0.841(10) . ?
O3 B2 1.360(2) . ?
O3 H3A 0.843(10) . ?
O4 C23 1.223(2) . ?
O5 B1 1.353(2) . ?
O5 H5 0.840(10) . ?
O6 B1 1.356(2) . ?
O6 H6 0.837(10) . ?
N1 C5 1.336(2) . ?
N1 C1 1.3374(19) . ?
N2 C6 1.356(2) . ?
N2 C7 1.3971(19) . ?
N2 H2N 0.846(9) . ?
N3 C11 1.335(2) . ?
N3 C10 1.3867(19) . ?
N3 C16 1.487(2) . ?
N4 C23 1.365(2) . ?
N4 C24 1.4034(19) . ?
N4 H4N 0.852(9) . ?
N5 C30 1.334(2) . ?
N5 C32 1.3884(19) . ?
N5 C26 1.483(2) . ?
C1 C2 1.391(2) . ?
C1 C6 1.506(2) . ?
C2 C3 1.386(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(2) . ?
C4 H4 0.9300 . ?
C5 C23 1.503(2) . ?
C7 C15 1.380(2) . ?
C7 C8 1.421(2) . ?
C8 C9 1.366(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.414(2) . ?
C9 H9 0.9300 . ?
C10 C14 1.415(2) . ?
C11 C12 1.392(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.370(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.414(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.415(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.513(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.390(2) . ?
C17 C22 1.391(2) . ?
C18 C19 1.403(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.398(2) . ?
C19 B2 1.577(3) . ?
C20 C21 1.389(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.393(2) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C24 C27 1.383(2) . ?
C24 C25 1.419(2) . ?
C25 C33 1.371(2) . ?
C25 H25 0.9300 . ?
C26 C34 1.513(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.410(2) . ?
C27 H27 0.9300 . ?
C28 C32 1.411(2) . ?
C28 C29 1.415(2) . ?
C29 C31 1.367(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.388(2) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.412(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.387(2) . ?
C34 C39 1.394(2) . ?
C35 C36 1.397(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.397(2) . ?
C36 B1 1.578(3) . ?
C37 C38 1.390(2) . ?
C37 H37 0.9300 . ?
C38 C39 1.388(2) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
O11 H11A 0.827(10) . ?
O11 H11B 0.829(9) . ?
O12 H12A 0.848(10) . ?
O12 H12B 0.846(10) . ?
O13 H13A 0.843(10) . ?
O13 H13B 0.841(10) . ?
O14 H14A 0.840(10) . ?
O14 H14B 0.840(10) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2A S1 0.841(10) 2.919(13) 3.7131(13) 158(2) . yes
O2 H2A O7 0.841(10) 1.942(11) 2.7662(18) 166(2) . yes
O3 H3A S1 0.843(10) 2.829(14) 3.5981(14) 153(2) . yes
O3 H3A O10 0.843(10) 1.862(10) 2.7045(18) 179(3) . yes
O5 H5 S1 0.840(10) 2.851(14) 3.6447(14) 158(2) . yes
O5 H5 O10 0.840(10) 1.877(11) 2.7064(18) 169(3) . yes
O6 H6 S1 0.837(10) 2.856(14) 3.6274(13) 154(2) . yes
O6 H6 O8 0.837(10) 1.842(11) 2.6712(17) 170(2) . yes
N2 H2N N1 0.846(9) 2.25(2) 2.6751(18) 111.2(16) . yes
N2 H2N O11 0.846(9) 2.268(15) 2.9924(17) 143.7(19) 1_545 yes
N4 H4N O11 0.852(9) 2.171(12) 2.9794(17) 158.4(19) 1_545 yes
O11 H11A O9 0.827(10) 1.965(11) 2.7739(17) 166(2) . yes
O11 H11B O12 0.829(9) 2.017(10) 2.8400(18) 172(2) . yes
O12 H12A S2^a 0.848(10) 2.911(12) 3.7343(16) 164(2) . yes
O12 H12A O15^a 0.848(10) 1.916(12) 2.746(2) 166(3) . yes
O12 H12A S2A^b 0.848(10) 2.778(18) 3.567(11) 156(3) . yes
O12 H12A O15A^b 0.848(10) 2.17(3) 2.97(3) 157(3) . yes
O12 H12B S3 0.846(10) 3.011(14) 3.8027(15) 157(2) . yes
O12 H12B O16 0.846(10) 1.951(11) 2.793(2) 173(3) . yes
O13^a H13A^a O12 0.843(10) 1.937(12) 2.771(2) 170(4) . yes
O13^a H13B^a S4 0.841(10) 2.71(3) 3.310(2) 129(3) . yes
O13^a H13B^a O17 0.841(10) 2.135(16) 2.941(2) 160(4) . yes
O14^a H14A^a O7 0.840(10) 2.080(18) 2.901(3) 165(6) . yes
O14^a H14B^a O7 0.840(10) 2.17(3) 2.925(3) 150(5) 2_665 yes
O14^a H14B^a O14^a 0.840(10) 2.32(5) 2.847(6) 121(5) 2_665 yes
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
C5 N1 C1 C2 1.4(2) . . . . ?
C5 N1 C1 C6 -176.35(13) . . . . ?
N1 C1 C2 C3 -2.0(2) . . . . ?
C6 C1 C2 C3 175.66(14) . . . . ?
C1 C2 C3 C4 0.7(2) . . . . ?
C2 C3 C4 C5 1.2(2) . . . . ?
C1 N1 C5 C4 0.6(2) . . . . ?
C1 N1 C5 C23 179.96(13) . . . . ?
C3 C4 C5 N1 -1.9(2) . . . . ?
C3 C4 C5 C23 178.76(15) . . . . ?
C7 N2 C6 O1 -4.6(3) . . . . ?
C7 N2 C6 C1 174.12(14) . . . . ?
N1 C1 C6 O1 175.20(14) . . . . ?
C2 C1 C6 O1 -2.6(2) . . . . ?
N1 C1 C6 N2 -3.60(19) . . . . ?
C2 C1 C6 N2 178.56(14) . . . . ?
C6 N2 C7 C15 1.1(3) . . . . ?
C6 N2 C7 C8 -177.61(15) . . . . ?
C15 C7 C8 C9 4.0(2) . . . . ?
N2 C7 C8 C9 -177.25(15) . . . . ?
C7 C8 C9 C10 -2.1(2) . . . . ?
C11 N3 C10 C9 174.64(15) . . . . ?
C16 N3 C10 C9 -7.1(2) . . . . ?
C11 N3 C10 C14 -4.9(2) . . . . ?
C16 N3 C10 C14 173.37(13) . . . . ?
C8 C9 C10 N3 178.29(15) . . . . ?
C8 C9 C10 C14 -2.1(2) . . . . ?
C10 N3 C11 C12 1.7(2) . . . . ?
C16 N3 C11 C12 -176.60(15) . . . . ?
N3 C11 C12 C13 2.4(3) . . . . ?
C11 C12 C13 C14 -3.1(2) . . . . ?
C12 C13 C14 C10 -0.2(2) . . . . ?
C12 C13 C14 C15 179.79(15) . . . . ?
N3 C10 C14 C13 4.1(2) . . . . ?
C9 C10 C14 C13 -175.47(14) . . . . ?
N3 C10 C14 C15 -175.82(14) . . . . ?
C9 C10 C14 C15 4.6(2) . . . . ?
N2 C7 C15 C14 179.91(14) . . . . ?
C8 C7 C15 C14 -1.4(2) . . . . ?
C13 C14 C15 C7 177.30(14) . . . . ?
C10 C14 C15 C7 -2.8(2) . . . . ?
C11 N3 C16 C17 -100.75(17) . . . . ?
C10 N3 C16 C17 80.90(18) . . . . ?
N3 C16 C17 C18 -139.86(15) . . . . ?
N3 C16 C17 C22 45.4(2) . . . . ?
C22 C17 C18 C19 0.9(2) . . . . ?
C16 C17 C18 C19 -173.97(14) . . . . ?
C17 C18 C19 C20 -3.0(2) . . . . ?
C17 C18 C19 B2 173.12(14) . . . . ?
C18 C19 C20 C21 1.9(2) . . . . ?
B2 C19 C20 C21 -174.16(15) . . . . ?
C19 C20 C21 C22 1.2(3) . . . . ?
C18 C17 C22 C21 2.3(2) . . . . ?
C16 C17 C22 C21 177.11(15) . . . . ?
C20 C21 C22 C17 -3.4(3) . . . . ?
C24 N4 C23 O4 1.3(3) . . . . ?
C24 N4 C23 C5 -178.96(14) . . . . ?
N1 C5 C23 O4 -168.49(16) . . . . ?
C4 C5 C23 O4 10.9(2) . . . . ?
N1 C5 C23 N4 11.8(2) . . . . ?
C4 C5 C23 N4 -168.85(15) . . . . ?
C23 N4 C24 C27 -7.7(2) . . . . ?
C23 N4 C24 C25 172.94(15) . . . . ?
C27 C24 C25 C33 -0.5(2) . . . . ?
N4 C24 C25 C33 178.89(14) . . . . ?
C30 N5 C26 C34 105.65(16) . . . . ?
C32 N5 C26 C34 -72.09(18) . . . . ?
N4 C24 C27 C28 -179.54(14) . . . . ?
C25 C24 C27 C28 -0.2(2) . . . . ?
C24 C27 C28 C32 0.7(2) . . . . ?
C24 C27 C28 C29 -179.55(14) . . . . ?
C27 C28 C29 C31 -178.44(15) . . . . ?
C32 C28 C29 C31 1.3(2) . . . . ?
C32 N5 C30 C31 -0.1(2) . . . . ?
C26 N5 C30 C31 -177.85(15) . . . . ?
C28 C29 C31 C30 -1.3(2) . . . . ?
N5 C30 C31 C29 0.8(2) . . . . ?
C30 N5 C32 C28 0.1(2) . . . . ?
C26 N5 C32 C28 177.75(13) . . . . ?
C30 N5 C32 C33 179.76(15) . . . . ?
C26 N5 C32 C33 -2.6(2) . . . . ?
C27 C28 C32 N5 179.09(14) . . . . ?
C29 C28 C32 N5 -0.7(2) . . . . ?
C27 C28 C32 C33 -0.6(2) . . . . ?
C29 C28 C32 C33 179.66(14) . . . . ?
C24 C25 C33 C32 0.6(2) . . . . ?
N5 C32 C33 C25 -179.74(14) . . . . ?
C28 C32 C33 C25 -0.1(2) . . . . ?
N5 C26 C34 C35 150.70(14) . . . . ?
N5 C26 C34 C39 -32.0(2) . . . . ?
C39 C34 C35 C36 0.2(2) . . . . ?
C26 C34 C35 C36 177.55(14) . . . . ?
C34 C35 C36 C37 2.6(2) . . . . ?
C34 C35 C36 B1 -175.90(15) . . . . ?
C35 C36 C37 C38 -3.0(2) . . . . ?
B1 C36 C37 C38 175.45(16) . . . . ?
C36 C37 C38 C39 0.7(3) . . . . ?
C37 C38 C39 C34 2.1(3) . . . . ?
C35 C34 C39 C38 -2.6(2) . . . . ?
C26 C34 C39 C38 -179.82(15) . . . . ?
C37 C36 B1 O5 1.7(2) . . . . ?
C35 C36 B1 O5 -179.95(16) . . . . ?
C37 C36 B1 O6 -178.45(16) . . . . ?
C35 C36 B1 O6 -0.1(2) . . . . ?
C20 C19 B2 O2 178.68(15) . . . . ?
C18 C19 B2 O2 2.7(2) . . . . ?
C20 C19 B2 O3 -0.3(2) . . . . ?
C18 C19 B2 O3 -176.22(15) . . . . ?
