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#$Date: 2024-10-06 12:17:13 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295333 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/01/7160111.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_7160111
loop_
_publ_author_name
'Alkaş, Adil'
'Kofsky, Joshua M.'
'Sullivan, Em C.'
'Nebel, Daisy'
'Robertson, Katherine N.'
'Capicciotti, Chantelle J.'
'Jakeman, David L.'
'Johnson, Erin R.'
'Thompson, Alison'
_publ_section_title
;
 BODIPYs α-appended with distyryl-linked aryl bisboronic acids:
 single-step cell staining and turn-on fluorescence binding with
 D-glucose.
;
_journal_issue                   36
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              7448
_journal_page_last               7459
_journal_paper_doi               10.1039/d4ob01013b
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C31 H33 B3 F2 N2 O4, C2 H3 N, H2 O'
_chemical_formula_sum            'C33 H38 B3 F2 N3 O5'
_chemical_formula_weight         627.09
_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     'dual space'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-01-28 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                105.5262(14)
_cell_angle_beta                 94.7259(13)
_cell_angle_gamma                104.8100(14)
_cell_formula_units_Z            2
_cell_length_a                   11.2401(4)
_cell_length_b                   11.9427(5)
_cell_length_c                   12.9055(5)
_cell_measurement_reflns_used    9181
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.0553
_cell_measurement_theta_min      2.8311
_cell_volume                     1592.44(11)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v8.5.0.11 RC8'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            158612
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.135
_diffrn_reflns_theta_min         2.082
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.7155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            'dark green-blue'
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         12136
_refine_ls_number_restraints     974
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0581
_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)+(0.0831P)²+0.6404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1905
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9325
_reflns_number_total             12136
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob01013b2.cif
_cod_data_source_block           Compound8_AT011_AA5
_cod_depositor_comments
'Adding full bibliography for 7160107--7160111.cif.'
_cod_database_code               7160111
_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_min   0.982
_shelx_estimated_absorpt_t_max   0.993
_diffrn_source_source            'microfocus sealed tube'
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
B1 B 0.58852(13) 0.35934(13) 0.34477(11) 0.0291(2) Uani 1 1 d D . . . .
F1A F 0.6417(8) 0.3064(8) 0.4146(6) 0.0318(8) Uani 0.70(5) 1 d D U P A 1
F2A F 0.5483(5) 0.4519(5) 0.4109(5) 0.0315(9) Uani 0.70(5) 1 d D U P A 1
F1B F 0.638(2) 0.320(3) 0.4231(19) 0.043(3) Uani 0.30(5) 1 d D U P A 2
F2B F 0.532(3) 0.4482(15) 0.391(3) 0.050(3) Uani 0.30(5) 1 d D U P A 2
N1 N 0.48087(10) 0.26012(10) 0.26207(8) 0.02750(19) Uani 1 1 d . . . . .
N2 N 0.68609(10) 0.41246(9) 0.27974(8) 0.02750(19) Uani 1 1 d . . . . .
N3 N 0.6069(2) 0.16247(19) 0.6163(2) 0.0705(5) Uani 1 1 d . . . . .
C1 C 0.37360(12) 0.19132(12) 0.28354(11) 0.0299(2) Uani 1 1 d D . . . .
C2 C 0.30256(12) 0.10859(12) 0.18362(11) 0.0327(2) Uani 1 1 d D . . . .
C3 C 0.37158(13) 0.12668(12) 0.10150(11) 0.0322(2) Uani 1 1 d . . . . .
C4 C 0.48144(12) 0.22174(11) 0.15087(10) 0.0289(2) Uani 1 1 d . . . . .
C5 C 0.57830(12) 0.27771(11) 0.10480(10) 0.0300(2) Uani 1 1 d . . . . .
H5 H 0.575704 0.249941 0.028217 0.036 Uiso 1 1 calc R U . . .
C6 C 0.67780(12) 0.37225(11) 0.16718(10) 0.0283(2) Uani 1 1 d . . . . .
C7 C 0.78244(13) 0.44436(12) 0.13651(10) 0.0313(2) Uani 1 1 d . . . . .
C8 C 0.85310(13) 0.52930(12) 0.23123(11) 0.0312(2) Uani 1 1 d D . . . .
C9 C 0.79314(12) 0.50531(11) 0.31983(10) 0.0285(2) Uani 1 1 d . . . . .
C10A C 0.35174(15) 0.20975(16) 0.39637(13) 0.0286(3) Uani 0.8861(18) 1 d D U P B
1
H10A H 0.398036 0.284043 0.449014 0.034 Uiso 0.8861(18) 1 calc R U P B 1
C11A C 0.27083(14) 0.12888(14) 0.43040(12) 0.0319(3) Uani 0.8861(18) 1 d D U P B
1
H11A H 0.223032 0.056500 0.376157 0.038 Uiso 0.8861(18) 1 calc R U P B 1
C12A C 0.24845(15) 0.14040(15) 0.54223(13) 0.0297(3) Uani 0.8861(18) 1 d D U P B
1
C13A C 0.15420(14) 0.04763(15) 0.55908(13) 0.0340(3) Uani 0.8861(18) 1 d D U P B
1
H13A H 0.107714 -0.019056 0.498693 0.041 Uiso 0.8861(18) 1 calc R U P B 1
C14A C 0.12814(16) 0.05224(16) 0.66314(14) 0.0361(3) Uani 0.8861(18) 1 d D U P B
1
H14A H 0.062512 -0.009888 0.673537 0.043 Uiso 0.8861(18) 1 calc R U P B 1
C15A C 0.19806(18) 0.14774(18) 0.75201(14) 0.0337(3) Uani 0.8861(18) 1 d D U P B
1
H15A H 0.179397 0.149993 0.822879 0.040 Uiso 0.8861(18) 1 calc R U P B 1
C16A C 0.29574(17) 0.24109(17) 0.73965(14) 0.0306(3) Uani 0.8861(18) 1 d D U P B
1
C17A C 0.31794(14) 0.23626(14) 0.63383(12) 0.0300(3) Uani 0.8861(18) 1 d D U P B
1
H17A H 0.381974 0.299671 0.623309 0.036 Uiso 0.8861(18) 1 calc R U P B 1
B2A B 0.3777(2) 0.3435(2) 0.84329(19) 0.0354(4) Uani 0.8861(18) 1 d D U P B 1
O1A O 0.3369(4) 0.3454(4) 0.9403(2) 0.0452(5) Uani 0.8861(18) 1 d D U P B 1
HO1A H 0.388(3) 0.406(2) 0.9978(19) 0.068 Uiso 0.8861(18) 1 d D U P B 1
O2A O 0.48760(14) 0.42653(14) 0.84576(14) 0.0457(3) Uani 0.8861(18) 1 d D U P B
1
HO2A H 0.519(3) 0.428(3) 0.7834(17) 0.068 Uiso 0.8861(18) 1 d D U P B 1
O5A O 0.61579(12) 0.42660(12) 0.65484(11) 0.0426(3) Uani 0.8861(18) 1 d D U P B
1
HO5A H 0.617(3) 0.3481(17) 0.628(2) 0.064 Uiso 0.8861(18) 1 d D U P B 1
HO5B H 0.574(3) 0.443(3) 0.5990(19) 0.064 Uiso 0.8861(18) 1 d D U P B 1
B3A B 0.8447(2) 0.6961(2) 0.87285(17) 0.0322(4) Uani 0.8861(18) 1 d D U P B 1
O3A O 0.73104(13) 0.61032(13) 0.84188(12) 0.0373(3) Uani 0.8861(18) 1 d D U P B
1
HO3A H 0.708(3) 0.556(2) 0.7724(16) 0.056 Uiso 0.8861(18) 1 d D U P B 1
O4A O 0.87829(15) 0.75986(16) 0.97950(11) 0.0425(3) Uani 0.8861(18) 1 d D U P B
1
HO4A H 0.812(2) 0.732(3) 1.012(2) 0.064 Uiso 0.8861(18) 1 d D U P B 1
C10B C 0.3186(13) 0.1673(14) 0.3666(9) 0.036(2) Uani 0.1139(18) 1 d D U P B 2
H10B H 0.243018 0.103683 0.352434 0.044 Uiso 0.1139(18) 1 calc R U P B 2
C11B C 0.3687(11) 0.2311(11) 0.4668(8) 0.0328(17) Uani 0.1139(18) 1 d D U P B 2
H11B H 0.443624 0.294938 0.478592 0.039 Uiso 0.1139(18) 1 calc R U P B 2
C12B C 0.3158(10) 0.2097(11) 0.5615(8) 0.0352(18) Uani 0.1139(18) 1 d D U P B 2
C13B C 0.2109(12) 0.1123(12) 0.5517(10) 0.0327(19) Uani 0.1139(18) 1 d D U P B 2
H13B H 0.171549 0.057893 0.481952 0.039 Uiso 0.1139(18) 1 calc R U P B 2
C14B C 0.1649(12) 0.0957(12) 0.6439(9) 0.0381(18) Uani 0.1139(18) 1 d D U P B 2
H14B H 0.093457 0.030831 0.640216 0.046 Uiso 0.1139(18) 1 calc R U P B 2
C15B C 0.2289(13) 0.1794(13) 0.7433(10) 0.033(2) Uani 0.1139(18) 1 d D U P B 2
H15B H 0.196042 0.166749 0.806078 0.040 Uiso 0.1139(18) 1 calc R U P B 2
C16B C 0.3334(13) 0.2782(13) 0.7629(9) 0.034(2) Uani 0.1139(18) 1 d D U P B 2
C17B C 0.3763(12) 0.2885(11) 0.6651(8) 0.0345(19) Uani 0.1139(18) 1 d D U P B 2
H17B H 0.449489 0.351656 0.669424 0.041 Uiso 0.1139(18) 1 calc R U P B 2
B2B B 0.3996(15) 0.3659(16) 0.8778(12) 0.034(2) Uani 0.1139(18) 1 d D U P B 2
O1B O 0.342(3) 0.353(3) 0.9626(16) 0.041(4) Uani 0.1139(18) 1 d D U P B 2
HO1C H 0.377856 0.415016 1.018855 0.062 Uiso 0.1139(18) 1 d R U P B 2
O2B O 0.5128(10) 0.4543(10) 0.9006(9) 0.046(2) Uani 0.1139(18) 1 d D U P B 2
HO2D H 0.534825 0.492860 0.850578 0.070 Uiso 0.0569(9) 1 d R U P B 2
HO2C H 0.521395 0.498200 0.970388 0.070 Uiso 0.0569(9) 1 d R U P B 2
O5B O 0.6937(14) 0.3811(13) 0.6272(11) 0.063(3) Uani 0.1139(18) 1 d . U P B 2
HO5C H 0.663299 0.388459 0.562922 0.095 Uiso 0.1139(18) 1 d R U P B 2
HO5D H 0.659289 0.308619 0.636333 0.095 Uiso 0.1139(18) 1 d R U P B 2
B3B B 0.8183(17) 0.6684(18) 0.8519(14) 0.030(2) Uani 0.1139(18) 1 d D U P B 2
O3B O 0.6967(18) 0.5759(18) 0.8073(11) 0.070(4) Uani 0.1139(18) 1 d . U P B 2
HO3C H 0.659724 0.547618 0.859302 0.105 Uiso 0.0569(9) 1 d R U P B 2
HO3D H 0.701605 0.514876 0.749592 0.105 Uiso 0.0569(9) 1 d R U P B 2
O4B O 0.8384(14) 0.7150(13) 0.9560(10) 0.050(3) Uani 0.1139(18) 1 d . U P B 2
HO4C H 0.769623 0.686125 0.982050 0.076 Uiso 0.1139(18) 1 d R U P B 2
C18A C 0.17512(14) 0.02016(14) 0.16475(14) 0.0362(3) Uani 0.934(3) 1 d D U P C 1
H18A H 0.127953 0.017821 0.095563 0.043 Uiso 0.934(3) 1 calc R U P C 1
H18B H 0.130022 0.049253 0.224322 0.043 Uiso 0.934(3) 1 calc R U P C 1
C19A C 0.17856(18) -0.10810(15) 0.15941(17) 0.0473(4) Uani 0.934(3) 1 d D U P C
1
H19A H 0.228343 -0.135316 0.104243 0.071 Uiso 0.934(3) 1 calc R U P C 1
H19B H 0.093449 -0.163082 0.139945 0.071 Uiso 0.934(3) 1 calc R U P C 1
H19C H 0.216096 -0.108311 0.230620 0.071 Uiso 0.934(3) 1 calc R U P C 1
C18B C 0.2131(18) -0.0291(14) 0.155(2) 0.039(3) Uani 0.066(3) 1 d D U P C 2
H18C H 0.237923 -0.085405 0.094990 0.047 Uiso 0.066(3) 1 calc R U P C 2
H18D H 0.211856 -0.059031 0.219350 0.047 Uiso 0.066(3) 1 calc R U P C 2
C19B C 0.088(2) -0.011(2) 0.120(2) 0.047(4) Uani 0.066(3) 1 d D U P C 2
H19D H 0.064602 0.042165 0.181694 0.070 Uiso 0.066(3) 1 calc R U P C 2
H19E H 0.023985 -0.089590 0.093906 0.070 Uiso 0.066(3) 1 calc R U P C 2
H19F H 0.095280 0.026650 0.060623 0.070 Uiso 0.066(3) 1 calc R U P C 2
C20 C 0.33768(16) 0.05958(14) -0.01735(12) 0.0412(3) Uani 1 1 d . . . . .
H20A H 0.358945 -0.017165 -0.031231 0.062 Uiso 1 1 calc R U . . .
H20B H 0.383891 0.109017 -0.058676 0.062 Uiso 1 1 calc R U . . .
H20C H 0.247940 0.042839 -0.040135 0.062 Uiso 1 1 calc R U . . .
C21 C 0.80834(16) 0.42979(14) 0.02278(12) 0.0399(3) Uani 1 1 d . . . . .
H21A H 0.846200 0.509795 0.014445 0.060 Uiso 1 1 calc R U . . .
H21B H 0.730105 0.389903 -0.028583 0.060 Uiso 1 1 calc R U . . .
H21C H 0.865725 0.380088 0.007825 0.060 Uiso 1 1 calc R U . . .
C22A C 0.96624(14) 0.63119(12) 0.23625(12) 0.0316(3) Uani 0.934(3) 1 d D U P C 1
H22A H 0.971585 0.700768 0.300566 0.038 Uiso 0.934(3) 1 calc R U P C 1
H22B H 0.956220 0.657782 0.170507 0.038 Uiso 0.934(3) 1 calc R U P C 1
C23A C 1.08782(15) 0.59711(15) 0.24337(15) 0.0391(3) Uani 0.934(3) 1 d D U P C 1
H23A H 1.099439 0.572220 0.309052 0.059 Uiso 0.934(3) 1 calc R U P C 1
H23B H 1.157707 0.667340 0.246757 0.059 Uiso 0.934(3) 1 calc R U P C 1
H23C H 1.084439 0.529864 0.178885 0.059 Uiso 0.934(3) 1 calc R U P C 1
C22B C 1.0011(13) 0.5723(17) 0.2338(19) 0.035(3) Uani 0.066(3) 1 d D U P C 2
H22C H 1.046795 0.563992 0.298917 0.042 Uiso 0.066(3) 1 calc R U P C 2
H22D H 1.025115 0.524971 0.167553 0.042 Uiso 0.066(3) 1 calc R U P C 2
C23B C 1.027(3) 0.7048(18) 0.238(2) 0.048(5) Uani 0.066(3) 1 d D U P C 2
H23D H 1.035666 0.712598 0.165129 0.072 Uiso 0.066(3) 1 calc R U P C 2
H23E H 1.103470 0.753026 0.288824 0.072 Uiso 0.066(3) 1 calc R U P C 2
H23F H 0.956786 0.734161 0.262576 0.072 Uiso 0.066(3) 1 calc R U P C 2
C24 C 0.82915(13) 0.56190(11) 0.43555(10) 0.0314(2) Uani 1 1 d . . . . .
H24 H 0.766686 0.547886 0.479693 0.038 Uiso 1 1 calc R U . . .
C25 C 0.94309(13) 0.63266(12) 0.48653(10) 0.0315(2) Uani 1 1 d . . . . .
H25 H 1.004544 0.650315 0.442298 0.038 Uiso 1 1 calc R U . . .
C26 C 0.98061(12) 0.68489(11) 0.60444(10) 0.0295(2) Uani 1 1 d . . . . .
C27 C 0.89735(12) 0.67072(11) 0.67802(10) 0.0300(2) Uani 1 1 d . . . . .
H27 H 0.812084 0.627858 0.650511 0.036 Uiso 1 1 calc R U . . .
C28 C 0.93576(13) 0.71767(12) 0.79072(11) 0.0317(2) Uani 1 1 d D . . . .
C29 C 1.06186(14) 0.78238(13) 0.82961(11) 0.0371(3) Uani 1 1 d . . . . .
H29 H 1.089944 0.816562 0.905855 0.045 Uiso 1 1 calc R U . . .
C30 C 1.14571(14) 0.79689(14) 0.75795(12) 0.0397(3) Uani 1 1 d . . . . .
H30 H 1.230918 0.840140 0.785325 0.048 Uiso 1 1 calc R U . . .
C31 C 1.10563(13) 0.74840(13) 0.64614(12) 0.0358(3) Uani 1 1 d . . . . .
H31 H 1.163833 0.758543 0.597607 0.043 Uiso 1 1 calc R U . . .
C32 C 0.53778(18) 0.08763(18) 0.63996(18) 0.0518(4) Uani 1 1 d . . . . .
C33 C 0.44923(19) -0.00586(18) 0.66947(18) 0.0527(4) Uani 1 1 d . . . . .
H33A H 0.374093 0.019202 0.683335 0.079 Uiso 1 1 calc R U . . .
H33B H 0.486846 -0.017991 0.735334 0.079 Uiso 1 1 calc R U . . .
H33C H 0.426945 -0.081942 0.609663 0.079 Uiso 1 1 calc R U . . .
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'
F F 0.0171 0.0103 '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'
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
F1B B1 F2B 110.4(10) . . ?
F2A B1 F1A 106.9(4) . . ?
F1B B1 N1 113.4(11) . . ?
F2B B1 N1 103.2(15) . . ?
F2A B1 N1 112.7(3) . . ?
F1A B1 N1 108.9(4) . . ?
F1B B1 N2 113.0(11) . . ?
F2B B1 N2 108.5(8) . . ?
F2A B1 N2 110.3(3) . . ?
F1A B1 N2 110.4(4) . . ?
N1 B1 N2 107.72(10) . . ?
C1 N1 C4 108.20(10) . . ?
C1 N1 B1 127.66(11) . . ?
C4 N1 B1 124.06(10) . . ?
C9 N2 C6 107.74(10) . . ?
C9 N2 B1 127.47(10) . . ?
C6 N2 B1 124.79(10) . . ?
C10B C1 N1 141.5(6) . . ?
C10B C1 C2 109.3(6) . . ?
N1 C1 C2 108.72(11) . . ?
N1 C1 C10A 119.55(12) . . ?
C2 C1 C10A 131.71(12) . . ?
C3 C2 C1 107.03(11) . . ?
C3 C2 C18A 124.53(13) . . ?
C1 C2 C18A 128.39(13) . . ?
C3 C2 C18B 112.7(10) . . ?
C1 C2 C18B 131.3(9) . . ?
C2 C3 C4 107.38(11) . . ?
C2 C3 C20 127.34(12) . . ?
C4 C3 C20 125.28(13) . . ?
N1 C4 C5 121.03(11) . . ?
N1 C4 C3 108.64(11) . . ?
C5 C4 C3 130.30(12) . . ?
C6 C5 C4 121.75(11) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 N2 120.45(11) . . ?
C5 C6 C7 130.70(12) . . ?
N2 C6 C7 108.85(11) . . ?
C8 C7 C6 107.04(11) . . ?
C8 C7 C21 127.45(12) . . ?
C6 C7 C21 125.50(12) . . ?
C7 C8 C9 107.05(11) . . ?
C7 C8 C22A 125.19(12) . . ?
C9 C8 C22A 127.65(12) . . ?
C7 C8 C22B 116.7(8) . . ?
C9 C8 C22B 125.4(8) . . ?
N2 C9 C8 109.25(11) . . ?
N2 C9 C24 120.16(11) . . ?
C8 C9 C24 130.59(11) . . ?
C11A C10A C1 124.42(15) . . ?
C11A C10A H10A 117.8 . . ?
C1 C10A H10A 117.8 . . ?
C10A C11A C12A 126.81(15) . . ?
C10A C11A H11A 116.6 . . ?
C12A C11A H11A 116.6 . . ?
C13A C12A C17A 118.25(14) . . ?
C13A C12A C11A 117.46(15) . . ?
C17A C12A C11A 124.26(14) . . ?
C14A C13A C12A 120.63(15) . . ?
C14A C13A H13A 119.7 . . ?
C12A C13A H13A 119.7 . . ?
C13A C14A C15A 119.93(16) . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A C16A 121.56(16) . . ?
C14A C15A H15A 119.2 . . ?
C16A C15A H15A 119.2 . . ?
C17A C16A C15A 117.45(17) . . ?
C17A C16A B2A 122.68(16) . . ?
C15A C16A B2A 119.84(15) . . ?
C16A C17A C12A 122.13(15) . . ?
C16A C17A H17A 118.9 . . ?
C12A C17A H17A 118.9 . . ?
O2A B2A O1A 117.3(2) . . ?
O2A B2A C16A 126.26(18) . . ?
O1A B2A C16A 116.4(2) . . ?
B2A O1A HO1A 113(2) . . ?
B2A O2A HO2A 120(2) . . ?
HO5A O5A HO5B 106(3) . . ?
O4A B3A O3A 117.36(18) . . ?
O4A B3A C28 120.34(17) . . ?
O3A B3A C28 122.25(16) . . ?
B3A O3A HO3A 121(2) . . ?
B3A O4A HO4A 105(2) . . ?
C11B C10B C1 120.1(11) . . ?
C11B C10B H10B 119.9 . . ?
C1 C10B H10B 119.9 . . ?
C10B C11B C12B 123.5(11) . . ?
C10B C11B H11B 118.2 . . ?
C12B C11B H11B 118.2 . . ?
C13B C12B C17B 120.3(10) . . ?
C13B C12B C11B 121.8(9) . . ?
C17B C12B C11B 117.9(9) . . ?
C14B C13B C12B 119.6(11) . . ?
C14B C13B H13B 120.2 . . ?
C12B C13B H13B 120.2 . . ?
C13B C14B C15B 116.4(11) . . ?
C13B C14B H14B 121.8 . . ?
C15B C14B H14B 121.8 . . ?
C16B C15B C14B 129.1(12) . . ?
C16B C15B H15B 115.5 . . ?
C14B C15B H15B 115.5 . . ?
C15B C16B C17B 111.3(10) . . ?
C15B C16B B2B 125.3(10) . . ?
C17B C16B B2B 123.4(11) . . ?
C12B C17B C16B 123.3(10) . . ?
C12B C17B H17B 118.4 . . ?
C16B C17B H17B 118.4 . . ?
O1B B2B O2B 116.8(15) . . ?
O1B B2B C16B 117.0(14) . . ?
O2B B2B C16B 126.2(12) . . ?
B2B O1B HO1C 108.9 . . ?
B2B O2B HO2D 118.9 . . ?
B2B O2B HO2C 106.6 . . ?
HO2D O2B HO2C 119.1 . . ?
HO5C O5B HO5D 113.7 . . ?
O4B B3B O3B 114.8(13) . . ?
O4B B3B C28 114.5(13) . . ?
O3B B3B C28 130.7(13) . . ?
B3B O3B HO3C 112.8 . . ?
B3B O3B HO3D 112.1 . . ?
HO3C O3B HO3D 112.3 . . ?
B3B O4B HO4C 108.7 . . ?
C2 C18A C19A 113.17(14) . . ?
C2 C18A H18A 108.9 . . ?
C19A C18A H18A 108.9 . . ?
C2 C18A H18B 108.9 . . ?
C19A C18A H18B 108.9 . . ?
H18A C18A H18B 107.8 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C19B C18B C2 100.0(14) . . ?
C19B C18B H18C 111.8 . . ?
C2 C18B H18C 111.8 . . ?
C19B C18B H18D 111.8 . . ?
C2 C18B H18D 111.8 . . ?
H18C C18B H18D 109.5 . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C3 C20 H20A 109.5 . . ?
C3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C21 H21A 109.5 . . ?
C7 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C7 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C22A C23A 113.58(12) . . ?
C8 C22A H22A 108.9 . . ?
C23A C22A H22A 108.9 . . ?
C8 C22A H22B 108.9 . . ?
C23A C22A H22B 108.9 . . ?
H22A C22A H22B 107.7 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C23B C22B C8 103.0(15) . . ?
C23B C22B H22C 111.2 . . ?
C8 C22B H22C 111.2 . . ?
C23B C22B H22D 111.2 . . ?
C8 C22B H22D 111.2 . . ?
H22C C22B H22D 109.1 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C25 C24 C9 125.75(12) . . ?
C25 C24 H24 117.1 . . ?
C9 C24 H24 117.1 . . ?
C24 C25 C26 125.44(12) . . ?
C24 C25 H25 117.3 . . ?
C26 C25 H25 117.3 . . ?
C31 C26 C27 118.31(12) . . ?
C31 C26 C25 118.86(12) . . ?
C27 C26 C25 122.79(12) . . ?
C28 C27 C26 122.03(12) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C29 118.04(13) . . ?
C27 C28 B3A 122.10(14) . . ?
C29 C28 B3A 119.82(14) . . ?
C27 C28 B3B 108.8(7) . . ?
C29 C28 B3B 132.7(7) . . ?
C30 C29 C28 120.71(13) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 120.25(14) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C26 120.65(13) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
N3 C32 C33 179.1(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
B1 F1B 1.362(12) . ?
B1 F2B 1.399(11) . ?
B1 F2A 1.404(4) . ?
B1 F1A 1.407(5) . ?
B1 N1 1.5442(17) . ?
B1 N2 1.5461(17) . ?
N1 C1 1.3697(16) . ?
N1 C4 1.3858(16) . ?
N2 C9 1.3614(15) . ?
N2 C6 1.3896(15) . ?
N3 C32 1.151(3) . ?
C1 C10B 1.340(11) . ?
C1 C2 1.4218(18) . ?
C1 C10A 1.464(2) . ?
C2 C3 1.394(2) . ?
C2 C18A 1.5026(19) . ?
C2 C18B 1.618(14) . ?
C3 C4 1.4093(17) . ?
C3 C20 1.493(2) . ?
C4 C5 1.3903(18) . ?
C5 C6 1.3760(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.4223(17) . ?
C7 C8 1.3850(18) . ?
C7 C21 1.4929(18) . ?
C8 C9 1.4309(17) . ?
C8 C22A 1.5018(18) . ?
C8 C22B 1.606(14) . ?
C9 C24 1.4390(17) . ?
C10A C11A 1.340(2) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.462(2) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.401(2) . ?
C12A C17A 1.409(2) . ?
C13A C14A 1.388(2) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.388(3) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.404(2) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.397(2) . ?
C16A B2A 1.574(3) . ?
C17A H17A 0.9500 . ?
B2A O2A 1.364(2) . ?
B2A O1A 1.365(3) . ?
O1A HO1A 0.912(16) . ?
O2A HO2A 0.906(16) . ?
O5A HO5A 0.912(16) . ?
O5A HO5B 0.921(16) . ?
B3A O4A 1.350(2) . ?
B3A O3A 1.367(3) . ?
B3A C28 1.558(3) . ?
O3A HO3A 0.927(16) . ?
O4A HO4A 0.917(16) . ?
C10B C11B 1.305(13) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.456(12) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.399(11) . ?
C12B C17B 1.409(11) . ?
C13B C14B 1.378(11) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.398(11) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.385(12) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.412(11) . ?
C16B B2B 1.560(14) . ?
C17B H17B 0.9500 . ?
B2B O1B 1.340(15) . ?
B2B O2B 1.381(14) . ?
O1B HO1C 0.8650 . ?
O2B HO2D 0.9035 . ?
O2B HO2C 0.8962 . ?
O5B HO5C 0.9058 . ?
O5B HO5D 0.8969 . ?
B3B O4B 1.28(2) . ?
B3B O3B 1.48(2) . ?
B3B C28 1.655(15) . ?
O3B HO3C 0.9119 . ?
O3B HO3D 0.9088 . ?
O4B HO4C 0.8938 . ?
C18A C19A 1.525(2) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C18B C19B 1.528(18) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22A C23A 1.525(2) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C22B C23B 1.519(18) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24 C25 1.3407(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.4608(18) . ?
C25 H25 0.9500 . ?
C26 C31 1.3970(19) . ?
C26 C27 1.3992(18) . ?
C27 C28 1.3972(18) . ?
C27 H27 0.9500 . ?
C28 C29 1.405(2) . ?
C29 C30 1.385(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.451(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
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
O1A^a HO1A^a O2A^a 0.912(16) 2.446(17) 3.356(3) 176(3) 2_667 yes
O2A^a HO2A^a O5A^a 0.906(16) 2.059(17) 2.955(2) 170(3) . yes
O3A^a HO3A^a O5A^a 0.927(16) 1.850(19) 2.741(2) 160(3) . yes
O4A^a HO4A^a O1A^a 0.917(16) 1.929(17) 2.839(4) 171(3) 2_667 yes
O5A^a HO5A^a N3 0.912(16) 2.152(18) 3.033(3) 162(3) . yes
O5A^a HO5B^a F2A^a 0.921(16) 2.45(2) 3.288(7) 151(2) . yes
O5A^a HO5B^a F2A^a 0.921(16) 2.10(2) 2.827(6) 135(3) 2_666 yes
O1B^b HO1C^b O2B^b 0.86 1.72 2.55(3) 159.3 2_667 yes
O1B^b HO1C^b O3B^b 0.86 2.44 2.96(2) 119.2 2_667 yes
O2B^b HO2D^b O3B^b 0.90 2.04 2.764(19) 136.7 . yes
O2B^b HO2C^b O1B^b 0.90 1.96 2.55(3) 122.4 2_667 yes
O2B^b HO2C^b O2B^b 0.90 1.72 2.58(2) 159.5 2_667 yes
O5B^b HO5C^b F1B^b 0.91 1.74 2.52(3) 142.4 . yes
O5B^b HO5D^b N3 0.90 1.63 2.504(15) 162.7 . yes
O3B^b HO3C^b O1B^b 0.91 2.29 2.96(2) 130.2 2_667 yes
O3B^b HO3C^b O2B^b 0.91 1.94 2.764(19) 148.8 . yes
O3B^b HO3D^b O5B^b 0.91 1.90 2.80(2) 174.1 . yes
O4B^b HO4C^b O1B^b 0.89 1.53 2.42(2) 174.2 2_667 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
F1B B1 N1 C1 55.7(14) . . . . ?
F2B B1 N1 C1 -63.8(11) . . . . ?
F2A B1 N1 C1 -56.6(4) . . . . ?
F1A B1 N1 C1 61.8(4) . . . . ?
N2 B1 N1 C1 -178.46(12) . . . . ?
F1B B1 N1 C4 -120.8(14) . . . . ?
F2B B1 N1 C4 119.7(11) . . . . ?
F2A B1 N1 C4 126.9(3) . . . . ?
F1A B1 N1 C4 -114.7(4) . . . . ?
N2 B1 N1 C4 5.03(17) . . . . ?
F1B B1 N2 C9 -56.8(14) . . . . ?
F2B B1 N2 C9 65.9(18) . . . . ?
F2A B1 N2 C9 53.7(3) . . . . ?
F1A B1 N2 C9 -64.2(4) . . . . ?
N1 B1 N2 C9 177.05(12) . . . . ?
F1B B1 N2 C6 123.6(14) . . . . ?
F2B B1 N2 C6 -113.6(18) . . . . ?
F2A B1 N2 C6 -125.9(3) . . . . ?
F1A B1 N2 C6 116.3(4) . . . . ?
N1 B1 N2 C6 -2.46(17) . . . . ?
C4 N1 C1 C10B 169.9(11) . . . . ?
B1 N1 C1 C10B -7.0(11) . . . . ?
C4 N1 C1 C2 -1.18(15) . . . . ?
B1 N1 C1 C2 -178.14(12) . . . . ?
C4 N1 C1 C10A 177.45(12) . . . . ?
B1 N1 C1 C10A 0.5(2) . . . . ?
C10B C1 C2 C3 -172.4(7) . . . . ?
N1 C1 C2 C3 1.79(15) . . . . ?
C10A C1 C2 C3 -176.62(14) . . . . ?
N1 C1 C2 C18A -176.01(14) . . . . ?
C10A C1 C2 C18A 5.6(3) . . . . ?
C10B C1 C2 C18B -28.6(14) . . . . ?
N1 C1 C2 C18B 145.5(11) . . . . ?
C1 C2 C3 C4 -1.67(15) . . . . ?
C18A C2 C3 C4 176.23(13) . . . . ?
C18B C2 C3 C4 -152.9(7) . . . . ?
C1 C2 C3 C20 178.51(14) . . . . ?
C18A C2 C3 C20 -3.6(2) . . . . ?
C18B C2 C3 C20 27.3(8) . . . . ?
C1 N1 C4 C5 178.40(12) . . . . ?
B1 N1 C4 C5 -4.51(19) . . . . ?
C1 N1 C4 C3 0.13(15) . . . . ?
B1 N1 C4 C3 177.22(12) . . . . ?
C2 C3 C4 N1 0.99(15) . . . . ?
C20 C3 C4 N1 -179.19(13) . . . . ?
C2 C3 C4 C5 -177.07(14) . . . . ?
C20 C3 C4 C5 2.7(2) . . . . ?
N1 C4 C5 C6 0.6(2) . . . . ?
C3 C4 C5 C6 178.49(14) . . . . ?
C4 C5 C6 N2 1.9(2) . . . . ?
C4 C5 C6 C7 -177.13(14) . . . . ?
C9 N2 C6 C5 179.67(12) . . . . ?
B1 N2 C6 C5 -0.7(2) . . . . ?
C9 N2 C6 C7 -1.07(15) . . . . ?
B1 N2 C6 C7 178.52(12) . . . . ?
C5 C6 C7 C8 178.44(14) . . . . ?
N2 C6 C7 C8 -0.71(15) . . . . ?
C5 C6 C7 C21 -1.1(2) . . . . ?
N2 C6 C7 C21 179.72(13) . . . . ?
C6 C7 C8 C9 2.13(15) . . . . ?
C21 C7 C8 C9 -178.32(14) . . . . ?
C6 C7 C8 C22A -174.31(13) . . . . ?
C21 C7 C8 C22A 5.3(2) . . . . ?
C6 C7 C8 C22B 148.5(8) . . . . ?
C21 C7 C8 C22B -32.0(8) . . . . ?
C6 N2 C9 C8 2.41(15) . . . . ?
B1 N2 C9 C8 -177.17(12) . . . . ?
C6 N2 C9 C24 -177.38(12) . . . . ?
B1 N2 C9 C24 3.0(2) . . . . ?
C7 C8 C9 N2 -2.87(16) . . . . ?
C22A C8 C9 N2 173.45(13) . . . . ?
C22B C8 C9 N2 -145.5(9) . . . . ?
C7 C8 C9 C24 176.90(14) . . . . ?
C22A C8 C9 C24 -6.8(2) . . . . ?
C22B C8 C9 C24 34.3(9) . . . . ?
N1 C1 C10A C11A -160.76(15) . . . . ?
C2 C1 C10A C11A 17.5(3) . . . . ?
C1 C10A C11A C12A 177.61(15) . . . . ?
C10A C11A C12A C13A 176.52(16) . . . . ?
C10A C11A C12A C17A -5.6(3) . . . . ?
C17A C12A C13A C14A 1.7(2) . . . . ?
C11A C12A C13A C14A 179.72(15) . . . . ?
C12A C13A C14A C15A -1.8(3) . . . . ?
C13A C14A C15A C16A 0.0(3) . . . . ?
C14A C15A C16A C17A 1.8(3) . . . . ?
C14A C15A C16A B2A -176.38(18) . . . . ?
C15A C16A C17A C12A -1.8(2) . . . . ?
B2A C16A C17A C12A 176.29(16) . . . . ?
C13A C12A C17A C16A 0.1(2) . . . . ?
C11A C12A C17A C16A -177.75(15) . . . . ?
C17A C16A B2A O2A -10.4(3) . . . . ?
C15A C16A B2A O2A 167.7(2) . . . . ?
C17A C16A B2A O1A 172.5(3) . . . . ?
C15A C16A B2A O1A -9.4(4) . . . . ?
N1 C1 C10B C11B 8(2) . . . . ?
C2 C1 C10B C11B 179.0(12) . . . . ?
C1 C10B C11B C12B -179.1(12) . . . . ?
C10B C11B C12B C13B 5(2) . . . . ?
C10B C11B C12B C17B -177.4(14) . . . . ?
C17B C12B C13B C14B 2(2) . . . . ?
C11B C12B C13B C14B 179.7(13) . . . . ?
C12B C13B C14B C15B 0(2) . . . . ?
C13B C14B C15B C16B 0(3) . . . . ?
C14B C15B C16B C17B -1(2) . . . . ?
C14B C15B C16B B2B -179.1(17) . . . . ?
C13B C12B C17B C16B -3(2) . . . . ?
C11B C12B C17B C16B 179.2(13) . . . . ?
C15B C16B C17B C12B 2(2) . . . . ?
B2B C16B C17B C12B -179.5(15) . . . . ?
C15B C16B B2B O1B -8(3) . . . . ?
C17B C16B B2B O1B 174(3) . . . . ?
C15B C16B B2B O2B 170.6(18) . . . . ?
C17B C16B B2B O2B -8(3) . . . . ?
C3 C2 C18A C19A 85.54(19) . . . . ?
C1 C2 C18A C19A -97.02(19) . . . . ?
C3 C2 C18B C19B -101.6(17) . . . . ?
C1 C2 C18B C19B 116.2(15) . . . . ?
C7 C8 C22A C23A -89.67(18) . . . . ?
C9 C8 C22A C23A 94.64(18) . . . . ?
C7 C8 C22B C23B 113.3(15) . . . . ?
C9 C8 C22B C23B -107.2(15) . . . . ?
N2 C9 C24 C25 163.45(14) . . . . ?
C8 C9 C24 C25 -16.3(2) . . . . ?
C9 C24 C25 C26 -176.76(13) . . . . ?
C24 C25 C26 C31 174.57(14) . . . . ?
C24 C25 C26 C27 -3.3(2) . . . . ?
C31 C26 C27 C28 -0.2(2) . . . . ?
C25 C26 C27 C28 177.70(12) . . . . ?
C26 C27 C28 C29 1.0(2) . . . . ?
C26 C27 C28 B3A -176.67(16) . . . . ?
C26 C27 C28 B3B -172.4(8) . . . . ?
O4A B3A C28 C27 -168.17(18) . . . . ?
O3A B3A C28 C27 14.2(3) . . . . ?
O4A B3A C28 C29 14.2(3) . . . . ?
O3A B3A C28 C29 -163.37(19) . . . . ?
O4B B3B C28 C27 -173.5(14) . . . . ?
O3B B3B C28 C27 10(2) . . . . ?
O4B B3B C28 C29 14(2) . . . . ?
O3B B3B C28 C29 -162.6(17) . . . . ?
C27 C28 C29 C30 -1.2(2) . . . . ?
B3A C28 C29 C30 176.49(17) . . . . ?
B3B C28 C29 C30 170.3(10) . . . . ?
C28 C29 C30 C31 0.6(2) . . . . ?
C29 C30 C31 C26 0.2(2) . . . . ?
C27 C26 C31 C30 -0.5(2) . . . . ?
C25 C26 C31 C30 -178.40(14) . . . . ?
