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#$Date: 2025-07-06 17:54:45 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300678 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/04/7250467.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_7250467
loop_
_publ_author_name
'Groenewaldt, Jaime-lee'
'Barton, Benita'
'Hosten, Eric C.'
_publ_section_title
;
 The selectivity behaviour of 9,9′-bifluorenyl-9,9′-diol as
 a host compound for highly efficient separations of mixed pyridines
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4176
_journal_page_last               4188
_journal_paper_doi               10.1039/D5CE00432B
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C26 H18 O2, C5 H5 N'
_chemical_formula_sum            'C31 H23 N O2'
_chemical_formula_weight         441.50
_chemical_name_systematic        9,9'-bifluorenyl-9,9'-diol
_chemical_temperature_decomposition 344.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-04-22 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.8120(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.3320(8)
_cell_length_b                   9.1554(4)
_cell_length_c                   26.9029(11)
_cell_measurement_reflns_used    9277
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.36
_cell_volume                     4740.4(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service V6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Ortep-3 for Windows V2023.1 (Farrugia, 2012)'
_computing_publication_material
'PLATON (Spek, 2009) and MERCURY (Macrae, 2008)'
_computing_structure_refinement
'SHELXL-2019/3 (Sheldrick, 2015b) and ShelXle (Hübschle, 2011)'
_computing_structure_solution    'SHELXT-2019/3 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'Bruker PHOTON II 7 CCD detector'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            198861
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.293
_diffrn_reflns_theta_min         2.116
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             70
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.421
_exptl_crystal_size_min          0.411
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0076(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         11766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0569P)²+1.5055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1201
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10130
_reflns_number_total             11766
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00432b2.cif
_cod_data_source_block           bq130
_cod_depositor_comments
'Adding full bibliography for 7250467--7250469.cif.'
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7250467
_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   0.967
_shelx_estimated_absorpt_t_max   0.969
_exptl_absorpt_special_details
'Additional spherical absorption correction applied with mu*r =  0.20'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
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
O11 O 0.83208(4) 0.69285(8) 0.28918(3) 0.02592(16) Uani 1 1 d . . . . .
H11 H 0.870170 0.712368 0.284734 0.055(5) Uiso 1 1 calc R . . . .
O12 O 0.72400(4) 0.53705(8) 0.30374(3) 0.02620(16) Uani 1 1 d . . . . .
H12 H 0.712523 0.591491 0.277193 0.044(4) Uiso 1 1 calc R . . . .
O21 O 0.31851(4) 0.25598(9) 0.30750(3) 0.02895(17) Uani 1 1 d . . . . .
H21 H 0.361098 0.275192 0.315853 0.063(5) Uiso 1 1 calc R . . . .
O22 O 0.19316(4) 0.11088(9) 0.28756(3) 0.02843(17) Uani 1 1 d . . . . .
H22 H 0.197206 0.162060 0.262793 0.049(4) Uiso 1 1 calc R . . . .
N3 N 0.94457(6) 0.78278(13) 0.26484(5) 0.0410(3) Uani 1 1 d . . . . .
N4 N 0.45534(6) 0.32328(16) 0.32896(5) 0.0502(3) Uani 1 1 d . . . . .
C11 C 0.84455(5) 0.61753(11) 0.33764(4) 0.0224(2) Uani 1 1 d . . . . .
C12 C 0.77228(5) 0.61157(11) 0.34653(4) 0.0229(2) Uani 1 1 d . . . . .
C21 C 0.30493(5) 0.18303(12) 0.34991(4) 0.0260(2) Uani 1 1 d . . . . .
C22 C 0.22377(5) 0.18510(11) 0.33592(4) 0.0240(2) Uani 1 1 d . . . . .
C31 C 0.99284(8) 0.86795(17) 0.29676(7) 0.0490(3) Uani 1 1 d . . . . .
H31 H 0.995764 0.872329 0.332689 0.059 Uiso 1 1 calc R U . . .
C32 C 1.03854(9) 0.94963(19) 0.28067(9) 0.0640(5) Uani 1 1 d . . . . .
H32 H 1.072109 1.009336 0.304895 0.077 Uiso 1 1 calc R U . . .
C33 C 1.03510(10) 0.9439(2) 0.22986(10) 0.0736(6) Uani 1 1 d . . . . .
H33 H 1.066243 0.999927 0.217756 0.088 Uiso 1 1 calc R U . . .
C34 C 0.98581(11) 0.8558(3) 0.19546(8) 0.0777(6) Uani 1 1 d . . . . .
H34 H 0.982492 0.849765 0.159479 0.093 Uiso 1 1 calc R U . . .
C35 C 0.94138(8) 0.7765(2) 0.21492(7) 0.0571(4) Uani 1 1 d . . . . .
H35 H 0.907427 0.715488 0.191623 0.069 Uiso 1 1 calc R U . . .
C41 C 0.50412(9) 0.3374(2) 0.37539(7) 0.0632(5) Uani 1 1 d . . . . .
H41 H 0.491384 0.325053 0.406145 0.076 Uiso 1 1 calc R U . . .
C42 C 0.57237(9) 0.3692(2) 0.38102(9) 0.0732(6) Uani 1 1 d . . . . .
H42 H 0.605907 0.378438 0.414912 0.088 Uiso 1 1 calc R U . . .
C43 C 0.59085(9) 0.3871(2) 0.33688(10) 0.0739(6) Uani 1 1 d . . . . .
H43 H 0.637629 0.408064 0.339574 0.089 Uiso 1 1 calc R U . . .
C44 C 0.54112(10) 0.3744(2) 0.28885(9) 0.0730(6) Uani 1 1 d . . . . .
H44 H 0.552467 0.388231 0.257576 0.088 Uiso 1 1 calc R U . . .
C45 C 0.47420(8) 0.3411(2) 0.28661(7) 0.0589(4) Uani 1 1 d . . . . .
H45 H 0.439932 0.330433 0.253106 0.071 Uiso 1 1 calc R U . . .
C111 C 0.89995(6) 0.68939(12) 0.38381(4) 0.0256(2) Uani 1 1 d . . . . .
C112 C 0.95059(6) 0.58723(13) 0.40958(4) 0.0287(2) Uani 1 1 d . . . . .
C113 C 1.00646(6) 0.62726(15) 0.45309(5) 0.0366(3) Uani 1 1 d . . . . .
H113 H 1.040388 0.557383 0.470965 0.044 Uiso 1 1 calc R U . . .
C114 C 1.01151(7) 0.77102(16) 0.46974(5) 0.0423(3) Uani 1 1 d . . . . .
H114 H 1.049163 0.799972 0.499508 0.051 Uiso 1 1 calc R U . . .
C115 C 0.96222(7) 0.87347(15) 0.44347(5) 0.0410(3) Uani 1 1 d . . . . .
H115 H 0.967087 0.972097 0.455059 0.049 Uiso 1 1 calc R U . . .
C116 C 0.90559(7) 0.83343(13) 0.40023(5) 0.0332(2) Uani 1 1 d . . . . .
H116 H 0.871688 0.903515 0.382480 0.040 Uiso 1 1 calc R U . . .
C121 C 0.87491(5) 0.46464(11) 0.33781(4) 0.0248(2) Uani 1 1 d . . . . .
C122 C 0.93457(6) 0.44779(12) 0.38151(4) 0.0284(2) Uani 1 1 d . . . . .
C123 C 0.96930(7) 0.31509(15) 0.39167(5) 0.0402(3) Uani 1 1 d . . . . .
H123 H 1.009222 0.303167 0.421766 0.048 Uiso 1 1 calc R U . . .
C124 C 0.94471(8) 0.20055(15) 0.35720(6) 0.0454(3) Uani 1 1 d . . . . .
H124 H 0.967990 0.109087 0.363727 0.054 Uiso 1 1 calc R U . . .
C125 C 0.88642(8) 0.21754(14) 0.31315(5) 0.0406(3) Uani 1 1 d . . . . .
H125 H 0.870516 0.137947 0.289678 0.049 Uiso 1 1 calc R U . . .
C126 C 0.85102(6) 0.35030(12) 0.30303(5) 0.0309(2) Uani 1 1 d . . . . .
H126 H 0.811237 0.362043 0.272821 0.037 Uiso 1 1 calc R U . . .
C131 C 0.74628(6) 0.76309(12) 0.35557(4) 0.0268(2) Uani 1 1 d . . . . .
C132 C 0.73601(6) 0.76843(13) 0.40452(4) 0.0300(2) Uani 1 1 d . . . . .
C133 C 0.71083(7) 0.89419(15) 0.42109(5) 0.0416(3) Uani 1 1 d . . . . .
H133 H 0.703973 0.897729 0.454364 0.050 Uiso 1 1 calc R U . . .
C134 C 0.69595(8) 1.01432(16) 0.38792(6) 0.0485(3) Uani 1 1 d . . . . .
H134 H 0.678571 1.101024 0.398577 0.058 Uiso 1 1 calc R U . . .
C135 C 0.70612(8) 1.00947(15) 0.33939(6) 0.0452(3) Uani 1 1 d . . . . .
H135 H 0.695912 1.093099 0.317309 0.054 Uiso 1 1 calc R U . . .
C136 C 0.73111(7) 0.88346(13) 0.32262(5) 0.0352(3) Uani 1 1 d . . . . .
H136 H 0.737635 0.880136 0.289226 0.042 Uiso 1 1 calc R U . . .
C141 C 0.77412(5) 0.53193(12) 0.39682(4) 0.0249(2) Uani 1 1 d . . . . .
C142 C 0.75320(6) 0.62538(13) 0.42994(4) 0.0286(2) Uani 1 1 d . . . . .
C143 C 0.74756(7) 0.57537(16) 0.47716(5) 0.0382(3) Uani 1 1 d . . . . .
H143 H 0.733975 0.639428 0.499874 0.046 Uiso 1 1 calc R U . . .
C144 C 0.76220(7) 0.42981(17) 0.49036(5) 0.0426(3) Uani 1 1 d . . . . .
H144 H 0.758727 0.393854 0.522549 0.051 Uiso 1 1 calc R U . . .
C145 C 0.78183(7) 0.33614(15) 0.45722(5) 0.0390(3) Uani 1 1 d . . . . .
H145 H 0.791297 0.236596 0.466844 0.047 Uiso 1 1 calc R U . . .
C146 C 0.78789(6) 0.38623(13) 0.40982(4) 0.0305(2) Uani 1 1 d . . . . .
H146 H 0.801157 0.321806 0.387042 0.037 Uiso 1 1 calc R U . . .
C211 C 0.34154(6) 0.25200(14) 0.40343(4) 0.0303(2) Uani 1 1 d . . . . .
C212 C 0.37840(6) 0.14547(16) 0.43887(5) 0.0373(3) Uani 1 1 d . . . . .
C213 C 0.41587(8) 0.1829(2) 0.49045(6) 0.0518(4) Uani 1 1 d . . . . .
H213 H 0.439232 0.110194 0.514988 0.062 Uiso 1 1 calc R U . . .
C214 C 0.41839(8) 0.3277(2) 0.50520(6) 0.0557(4) Uani 1 1 d . . . . .
H214 H 0.444148 0.354829 0.540151 0.067 Uiso 1 1 calc R U . . .
C215 C 0.38382(8) 0.43399(19) 0.46970(5) 0.0480(3) Uani 1 1 d . . . . .
H215 H 0.387047 0.533343 0.480412 0.058 Uiso 1 1 calc R U . . .
C216 C 0.34430(7) 0.39698(15) 0.41837(5) 0.0363(3) Uani 1 1 d . . . . .
H216 H 0.319886 0.469737 0.394290 0.044 Uiso 1 1 calc R U . . .
C221 C 0.33330(6) 0.02696(13) 0.35844(5) 0.0318(2) Uani 1 1 d . . . . .
C222 C 0.37294(6) 0.00614(15) 0.41101(5) 0.0382(3) Uani 1 1 d . . . . .
C223 C 0.40281(8) -0.12943(18) 0.42819(7) 0.0522(4) Uani 1 1 d . . . . .
H223 H 0.429294 -0.144444 0.464006 0.063 Uiso 1 1 calc R U . . .
C224 C 0.39317(8) -0.24197(17) 0.39208(8) 0.0567(4) Uani 1 1 d . . . . .
H224 H 0.413415 -0.334812 0.403267 0.068 Uiso 1 1 calc R U . . .
C225 C 0.35454(8) -0.22073(16) 0.34010(7) 0.0505(4) Uani 1 1 d . . . . .
H225 H 0.348579 -0.299089 0.315899 0.061 Uiso 1 1 calc R U . . .
C226 C 0.32408(7) -0.08553(14) 0.32259(6) 0.0396(3) Uani 1 1 d . . . . .
H226 H 0.297544 -0.071164 0.286751 0.048 Uiso 1 1 calc R U . . .
C231 C 0.19581(5) 0.34008(12) 0.33571(4) 0.0260(2) Uani 1 1 d . . . . .
C232 C 0.16498(6) 0.35527(13) 0.37500(4) 0.0281(2) Uani 1 1 d . . . . .
C233 C 0.13388(7) 0.48580(15) 0.38125(5) 0.0392(3) Uani 1 1 d . . . . .
H233 H 0.112680 0.495760 0.407792 0.047 Uiso 1 1 calc R U . . .
C234 C 0.13426(8) 0.60131(15) 0.34812(6) 0.0445(3) Uani 1 1 d . . . . .
H234 H 0.113371 0.691442 0.352111 0.053 Uiso 1 1 calc R U . . .
C235 C 0.16483(8) 0.58674(14) 0.30918(6) 0.0422(3) Uani 1 1 d . . . . .
H235 H 0.164601 0.666974 0.286738 0.051 Uiso 1 1 calc R U . . .
C236 C 0.19588(7) 0.45573(13) 0.30260(5) 0.0339(3) Uani 1 1 d . . . . .
H236 H 0.216736 0.445950 0.275855 0.041 Uiso 1 1 calc R U . . .
C241 C 0.20016(5) 0.11227(12) 0.37826(4) 0.0263(2) Uani 1 1 d . . . . .
C242 C 0.16896(6) 0.21456(13) 0.40206(4) 0.0282(2) Uani 1 1 d . . . . .
C243 C 0.14515(6) 0.17434(15) 0.44312(5) 0.0365(3) Uani 1 1 d . . . . .
H243 H 0.126098 0.244931 0.460485 0.044 Uiso 1 1 calc R U . . .
C244 C 0.14987(7) 0.02889(17) 0.45809(5) 0.0424(3) Uani 1 1 d . . . . .
H244 H 0.134020 -0.000593 0.486132 0.051 Uiso 1 1 calc R U . . .
C245 C 0.17738(7) -0.07376(15) 0.43270(5) 0.0420(3) Uani 1 1 d . . . . .
H245 H 0.178389 -0.173593 0.442547 0.050 Uiso 1 1 calc R U . . .
C246 C 0.20371(6) -0.03305(14) 0.39282(5) 0.0341(3) Uani 1 1 d . . . . .
H246 H 0.223631 -0.103610 0.376060 0.041 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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4.00 1.00 3.00 0.1580
-4.00 -1.00 3.00 0.1620
-3.00 0.00 4.00 0.1350
-3.00 3.00 -2.00 0.1810
-3.00 4.00 1.00 0.1610
-3.00 -1.00 -2.00 0.2500
-2.00 0.00 1.00 0.2160
-1.00 1.00 -4.00 0.2410
-1.00 -1.00 4.00 0.1600
-1.00 0.00 1.00 0.1570
-1.00 -3.00 0.00 0.2090
-1.00 0.00 4.00 0.1410
-1.00 0.00 2.00 0.1180
-1.00 4.00 -4.00 0.2050
0.00 -1.00 -4.00 0.2050
0.00 1.00 -4.00 0.2240
1.00 0.00 -4.00 0.2480
1.00 -1.00 -3.00 0.2330
1.00 4.00 3.00 0.2020
1.00 -4.00 3.00 0.1960
1.00 0.00 4.00 0.1660
2.00 -3.00 -4.00 0.2250
3.00 0.00 -4.00 0.2130
3.00 -1.00 0.00 0.2350
3.00 1.00 4.00 0.1790
3.00 2.00 -1.00 0.2370
3.00 -3.00 -2.00 0.2260
3.00 2.00 4.00 0.1830
4.00 1.00 0.00 0.1960
4.00 0.00 -1.00 0.1770
4.00 1.00 -3.00 0.2300
4.00 -1.00 3.00 0.2010
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
C11 O11 H11 109.5 . . ?
C12 O12 H12 109.5 . . ?
C21 O21 H21 109.5 . . ?
C22 O22 H22 109.5 . . ?
C35 N3 C31 117.72(13) . . ?
C45 N4 C41 117.52(13) . . ?
O11 C11 C121 113.49(8) . . ?
O11 C11 C111 113.71(8) . . ?
C121 C11 C111 101.56(8) . . ?
O11 C11 C12 104.98(8) . . ?
C121 C11 C12 111.46(8) . . ?
C111 C11 C12 111.89(8) . . ?
O12 C12 C141 107.53(8) . . ?
O12 C12 C131 112.28(8) . . ?
C141 C12 C131 101.70(8) . . ?
O12 C12 C11 109.28(8) . . ?
C141 C12 C11 113.36(8) . . ?
C131 C12 C11 112.47(8) . . ?
O21 C21 C211 113.56(9) . . ?
O21 C21 C221 113.39(9) . . ?
C211 C21 C221 101.48(9) . . ?
O21 C21 C22 105.23(8) . . ?
C211 C21 C22 112.09(9) . . ?
C221 C21 C22 111.32(9) . . ?
O22 C22 C241 108.92(8) . . ?
O22 C22 C231 112.83(9) . . ?
C241 C22 C231 101.68(8) . . ?
O22 C22 C21 109.27(8) . . ?
C241 C22 C21 112.05(8) . . ?
C231 C22 C21 111.91(8) . . ?
N3 C31 C32 123.52(17) . . ?
N3 C31 H31 118.2 . . ?
C32 C31 H31 118.2 . . ?
C33 C32 C31 118.81(17) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C32 C33 C34 119.38(16) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C33 C34 C35 118.20(18) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
N3 C35 C34 122.37(17) . . ?
N3 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
N4 C41 C42 122.99(17) . . ?
N4 C41 H41 118.5 . . ?
C42 C41 H41 118.5 . . ?
C43 C42 C41 118.65(18) . . ?
C43 C42 H42 120.7 . . ?
C41 C42 H42 120.7 . . ?
C44 C43 C42 119.04(15) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C43 C44 C45 118.70(18) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
N4 C45 C44 123.09(17) . . ?
N4 C45 H45 118.5 . . ?
C44 C45 H45 118.5 . . ?
C116 C111 C112 120.48(10) . . ?
C116 C111 C11 129.23(10) . . ?
C112 C111 C11 110.27(9) . . ?
C113 C112 C111 120.77(11) . . ?
C113 C112 C122 130.41(11) . . ?
C111 C112 C122 108.75(9) . . ?
C114 C113 C112 118.55(12) . . ?
C114 C113 H113 120.7 . . ?
C112 C113 H113 120.7 . . ?
C113 C114 C115 120.80(11) . . ?
C113 C114 H114 119.6 . . ?
C115 C114 H114 119.6 . . ?
C114 C115 C116 120.85(12) . . ?
C114 C115 H115 119.6 . . ?
C116 C115 H115 119.6 . . ?
C111 C116 C115 118.51(12) . . ?
C111 C116 H116 120.7 . . ?
C115 C116 H116 120.7 . . ?
C126 C121 C122 120.33(10) . . ?
C126 C121 C11 129.59(10) . . ?
C122 C121 C11 110.08(9) . . ?
C123 C122 C121 120.70(11) . . ?
C123 C122 C112 130.30(11) . . ?
C121 C122 C112 108.98(10) . . ?
C124 C123 C122 118.76(12) . . ?
C124 C123 H123 120.6 . . ?
C122 C123 H123 120.6 . . ?
C123 C124 C125 120.81(12) . . ?
C123 C124 H124 119.6 . . ?
C125 C124 H124 119.6 . . ?
C124 C125 C126 120.61(12) . . ?
C124 C125 H125 119.7 . . ?
C126 C125 H125 119.7 . . ?
C121 C126 C125 118.76(11) . . ?
C121 C126 H126 120.6 . . ?
C125 C126 H126 120.6 . . ?
C136 C131 C132 120.30(10) . . ?
C136 C131 C12 129.49(10) . . ?
C132 C131 C12 110.18(9) . . ?
C133 C132 C131 120.85(11) . . ?
C133 C132 C142 130.30(11) . . ?
C131 C132 C142 108.80(10) . . ?
C134 C133 C132 118.48(12) . . ?
C134 C133 H133 120.8 . . ?
C132 C133 H133 120.8 . . ?
C133 C134 C135 120.83(12) . . ?
C133 C134 H134 119.6 . . ?
C135 C134 H134 119.6 . . ?
C134 C135 C136 120.80(13) . . ?
C134 C135 H135 119.6 . . ?
C136 C135 H135 119.6 . . ?
C131 C136 C135 118.74(12) . . ?
C131 C136 H136 120.6 . . ?
C135 C136 H136 120.6 . . ?
C146 C141 C142 120.50(10) . . ?
C146 C141 C12 128.97(10) . . ?
C142 C141 C12 110.33(9) . . ?
C143 C142 C141 120.88(11) . . ?
C143 C142 C132 130.03(11) . . ?
C141 C142 C132 108.98(9) . . ?
C144 C143 C142 118.48(12) . . ?
C144 C143 H143 120.8 . . ?
C142 C143 H143 120.8 . . ?
C145 C144 C143 120.84(11) . . ?
C145 C144 H144 119.6 . . ?
C143 C144 H144 119.6 . . ?
C144 C145 C146 120.84(12) . . ?
C144 C145 H145 119.6 . . ?
C146 C145 H145 119.6 . . ?
C141 C146 C145 118.44(11) . . ?
C141 C146 H146 120.8 . . ?
C145 C146 H146 120.8 . . ?
C216 C211 C212 120.53(11) . . ?
C216 C211 C21 129.23(11) . . ?
C212 C211 C21 110.17(11) . . ?
C213 C212 C211 120.48(14) . . ?
C213 C212 C222 130.57(13) . . ?
C211 C212 C222 108.81(11) . . ?
C214 C213 C212 118.72(14) . . ?
C214 C213 H213 120.6 . . ?
C212 C213 H213 120.6 . . ?
C213 C214 C215 120.86(13) . . ?
C213 C214 H214 119.6 . . ?
C215 C214 H214 119.6 . . ?
C214 C215 C216 120.87(15) . . ?
C214 C215 H215 119.6 . . ?
C216 C215 H215 119.6 . . ?
C211 C216 C215 118.47(13) . . ?
C211 C216 H216 120.8 . . ?
C215 C216 H216 120.8 . . ?
C226 C221 C222 120.61(12) . . ?
C226 C221 C21 129.16(11) . . ?
C222 C221 C21 110.23(11) . . ?
C223 C222 C221 120.32(14) . . ?
C223 C222 C212 130.74(13) . . ?
C221 C222 C212 108.83(11) . . ?
C224 C223 C222 118.79(14) . . ?
C224 C223 H223 120.6 . . ?
C222 C223 H223 120.6 . . ?
C225 C224 C223 120.76(14) . . ?
C225 C224 H224 119.6 . . ?
C223 C224 H224 119.6 . . ?
C224 C225 C226 120.85(15) . . ?
C224 C225 H225 119.6 . . ?
C226 C225 H225 119.6 . . ?
C221 C226 C225 118.66(14) . . ?
C221 C226 H226 120.7 . . ?
C225 C226 H226 120.7 . . ?
C236 C231 C232 120.26(10) . . ?
C236 C231 C22 129.44(10) . . ?
C232 C231 C22 110.27(9) . . ?
C233 C232 C231 120.66(11) . . ?
C233 C232 C242 130.53(10) . . ?
C231 C232 C242 108.70(10) . . ?
C234 C233 C232 118.84(12) . . ?
C234 C233 H233 120.6 . . ?
C232 C233 H233 120.6 . . ?
C233 C234 C235 120.66(12) . . ?
C233 C234 H234 119.7 . . ?
C235 C234 H234 119.7 . . ?
C234 C235 C236 120.73(12) . . ?
C234 C235 H235 119.6 . . ?
C236 C235 H235 119.6 . . ?
C231 C236 C235 118.84(11) . . ?
C231 C236 H236 120.6 . . ?
C235 C236 H236 120.6 . . ?
C246 C241 C242 120.35(10) . . ?
C246 C241 C22 129.23(10) . . ?
C242 C241 C22 110.37(9) . . ?
C243 C242 C241 120.82(11) . . ?
C243 C242 C232 130.38(11) . . ?
C241 C242 C232 108.75(9) . . ?
C244 C243 C242 118.42(12) . . ?
C244 C243 H243 120.8 . . ?
C242 C243 H243 120.8 . . ?
C245 C244 C243 120.74(11) . . ?
C245 C244 H244 119.6 . . ?
C243 C244 H244 119.6 . . ?
C244 C245 C246 121.02(12) . . ?
C244 C245 H245 119.5 . . ?
C246 C245 H245 119.5 . . ?
C241 C246 C245 118.50(12) . . ?
C241 C246 H246 120.8 . . ?
C245 C246 H246 120.8 . . ?
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
O11 C11 1.4236(12) . ?
O11 H11 0.8400 . ?
O12 C12 1.4232(12) . ?
O12 H12 0.8400 . ?
O21 C21 1.4240(12) . ?
O21 H21 0.8400 . ?
O22 C22 1.4212(13) . ?
O22 H22 0.8400 . ?
N3 C35 1.325(2) . ?
N3 C31 1.3287(19) . ?
N4 C45 1.324(2) . ?
N4 C41 1.327(2) . ?
C11 C121 1.5293(14) . ?
C11 C111 1.5304(14) . ?
C11 C12 1.5638(14) . ?
C12 C141 1.5268(14) . ?
C12 C131 1.5317(14) . ?
C21 C211 1.5279(15) . ?
C21 C221 1.5303(16) . ?
C21 C22 1.5697(14) . ?
C22 C241 1.5248(14) . ?
C22 C231 1.5279(15) . ?
C31 C32 1.367(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.347(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C41 C42 1.378(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.366(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.365(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(2) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C111 C116 1.3837(16) . ?
C111 C112 1.3984(16) . ?
C112 C113 1.3919(16) . ?
C112 C122 1.4655(16) . ?
C113 C114 1.383(2) . ?
C113 H113 0.9500 . ?
C114 C115 1.388(2) . ?
C114 H114 0.9500 . ?
C115 C116 1.3963(17) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.3835(15) . ?
C121 C122 1.3991(15) . ?
C122 C123 1.3873(17) . ?
C123 C124 1.382(2) . ?
C123 H123 0.9500 . ?
C124 C125 1.388(2) . ?
C124 H124 0.9500 . ?
C125 C126 1.3940(17) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C136 1.3852(16) . ?
C131 C132 1.3991(15) . ?
C132 C133 1.3905(17) . ?
C132 C142 1.4667(16) . ?
C133 C134 1.387(2) . ?
C133 H133 0.9500 . ?
C134 C135 1.387(2) . ?
C134 H134 0.9500 . ?
C135 C136 1.3930(18) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C141 C146 1.3846(16) . ?
C141 C142 1.3969(15) . ?
C142 C143 1.3893(16) . ?
C143 C144 1.387(2) . ?
C143 H143 0.9500 . ?
C144 C145 1.385(2) . ?
C144 H144 0.9500 . ?
C145 C146 1.3977(16) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C211 C216 1.3827(18) . ?
C211 C212 1.4005(17) . ?
C212 C213 1.3936(19) . ?
C212 C222 1.465(2) . ?
C213 C214 1.380(3) . ?
C213 H213 0.9500 . ?
C214 C215 1.386(2) . ?
C214 H214 0.9500 . ?
C215 C216 1.3971(18) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C226 1.3818(18) . ?
C221 C222 1.3968(18) . ?
C222 C223 1.3936(19) . ?
C223 C224 1.386(3) . ?
C223 H223 0.9500 . ?
C224 C225 1.379(2) . ?
C224 H224 0.9500 . ?
C225 C226 1.3963(19) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C236 1.3839(15) . ?
C231 C232 1.3989(15) . ?
C232 C233 1.3874(17) . ?
C232 C242 1.4691(16) . ?
C233 C234 1.3847(19) . ?
C233 H233 0.9500 . ?
C234 C235 1.386(2) . ?
C234 H234 0.9500 . ?
C235 C236 1.3930(18) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C241 C246 1.3823(16) . ?
C241 C242 1.3968(16) . ?
C242 C243 1.3913(15) . ?
C243 C244 1.386(2) . ?
C243 H243 0.9500 . ?
C244 C245 1.382(2) . ?
C244 H244 0.9500 . ?
C245 C246 1.3953(17) . ?
C245 H245 0.9500 . ?
C246 H246 0.9500 . ?
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
O11 H11 N3 0.84 1.87 2.7024(13) 169 . yes
O12 H12 O11 0.84 1.96 2.7831(10) 168 2_655 yes
O21 H21 N4 0.84 1.89 2.7234(14) 175 . yes
O22 H22 O21 0.84 2.01 2.8230(11) 164 2 yes
C43 H43 O12 0.95 2.55 3.4009(19) 149 . yes
C126 H126 O12 0.95 2.52 3.2674(14) 135 2_655 yes
C136 H136 O11 0.95 2.57 3.0431(15) 111 . 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
O11 C11 C12 O12 59.23(10) . . . . ?
C121 C11 C12 O12 -64.03(10) . . . . ?
C111 C11 C12 O12 -176.98(8) . . . . ?
O11 C11 C12 C141 179.14(8) . . . . ?
C121 C11 C12 C141 55.87(11) . . . . ?
C111 C11 C12 C141 -57.07(11) . . . . ?
O11 C11 C12 C131 -66.17(10) . . . . ?
C121 C11 C12 C131 170.57(8) . . . . ?
C111 C11 C12 C131 57.62(11) . . . . ?
O21 C21 C22 O22 60.02(10) . . . . ?
C211 C21 C22 O22 -176.09(9) . . . . ?
C221 C21 C22 O22 -63.20(11) . . . . ?
O21 C21 C22 C241 -179.17(8) . . . . ?
C211 C21 C22 C241 -55.28(12) . . . . ?
C221 C21 C22 C241 57.62(12) . . . . ?
O21 C21 C22 C231 -65.70(11) . . . . ?
C211 C21 C22 C231 58.19(11) . . . . ?
C221 C21 C22 C231 171.09(9) . . . . ?
C35 N3 C31 C32 0.6(2) . . . . ?
N3 C31 C32 C33 -0.3(3) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
C32 C33 C34 C35 0.2(3) . . . . ?
C31 N3 C35 C34 -0.5(3) . . . . ?
C33 C34 C35 N3 0.2(3) . . . . ?
C45 N4 C41 C42 -0.1(3) . . . . ?
N4 C41 C42 C43 0.0(3) . . . . ?
C41 C42 C43 C44 0.6(3) . . . . ?
C42 C43 C44 C45 -1.2(3) . . . . ?
C41 N4 C45 C44 -0.6(3) . . . . ?
C43 C44 C45 N4 1.2(3) . . . . ?
O11 C11 C111 C116 50.45(15) . . . . ?
C121 C11 C111 C116 172.73(11) . . . . ?
C12 C11 C111 C116 -68.28(14) . . . . ?
O11 C11 C111 C112 -127.58(10) . . . . ?
C121 C11 C111 C112 -5.29(11) . . . . ?
C12 C11 C111 C112 113.69(10) . . . . ?
C116 C111 C112 C113 1.91(17) . . . . ?
C11 C111 C112 C113 -179.86(10) . . . . ?
C116 C111 C112 C122 -175.43(10) . . . . ?
C11 C111 C112 C122 2.80(12) . . . . ?
C111 C112 C113 C114 -1.17(18) . . . . ?
C122 C112 C113 C114 175.51(12) . . . . ?
C112 C113 C114 C115 -0.4(2) . . . . ?
C113 C114 C115 C116 1.3(2) . . . . ?
C112 C111 C116 C115 -1.03(17) . . . . ?
C11 C111 C116 C115 -178.88(11) . . . . ?
C114 C115 C116 C111 -0.5(2) . . . . ?
O11 C11 C121 C126 -52.85(15) . . . . ?
C111 C11 C121 C126 -175.29(11) . . . . ?
C12 C11 C121 C126 65.42(14) . . . . ?
O11 C11 C121 C122 128.49(9) . . . . ?
C111 C11 C121 C122 6.05(11) . . . . ?
C12 C11 C121 C122 -113.24(10) . . . . ?
C126 C121 C122 C123 -2.24(17) . . . . ?
C11 C121 C122 C123 176.56(10) . . . . ?
C126 C121 C122 C112 176.42(10) . . . . ?
C11 C121 C122 C112 -4.77(12) . . . . ?
C113 C112 C122 C123 2.7(2) . . . . ?
C111 C112 C122 C123 179.73(12) . . . . ?
C113 C112 C122 C121 -175.76(12) . . . . ?
C111 C112 C122 C121 1.24(12) . . . . ?
C121 C122 C123 C124 1.36(19) . . . . ?
C112 C122 C123 C124 -176.99(12) . . . . ?
C122 C123 C124 C125 0.1(2) . . . . ?
C123 C124 C125 C126 -0.6(2) . . . . ?
C122 C121 C126 C125 1.65(17) . . . . ?
C11 C121 C126 C125 -176.89(11) . . . . ?
C124 C125 C126 C121 -0.23(19) . . . . ?
O12 C12 C131 C136 -62.44(15) . . . . ?
C141 C12 C131 C136 -177.10(12) . . . . ?
C11 C12 C131 C136 61.31(15) . . . . ?
O12 C12 C131 C132 115.49(10) . . . . ?
C141 C12 C131 C132 0.83(11) . . . . ?
C11 C12 C131 C132 -120.76(10) . . . . ?
C136 C131 C132 C133 -0.31(18) . . . . ?
C12 C131 C132 C133 -178.46(11) . . . . ?
C136 C131 C132 C142 177.56(11) . . . . ?
C12 C131 C132 C142 -0.60(13) . . . . ?
C131 C132 C133 C134 0.1(2) . . . . ?
C142 C132 C133 C134 -177.21(13) . . . . ?
C132 C133 C134 C135 -0.2(2) . . . . ?
C133 C134 C135 C136 0.4(2) . . . . ?
C132 C131 C136 C135 0.51(19) . . . . ?
C12 C131 C136 C135 178.27(12) . . . . ?
C134 C135 C136 C131 -0.6(2) . . . . ?
O12 C12 C141 C146 55.82(14) . . . . ?
C131 C12 C141 C146 173.95(11) . . . . ?
C11 C12 C141 C146 -65.08(14) . . . . ?
O12 C12 C141 C142 -118.92(9) . . . . ?
C131 C12 C141 C142 -0.79(11) . . . . ?
C11 C12 C141 C142 120.18(10) . . . . ?
C146 C141 C142 C143 1.73(17) . . . . ?
C12 C141 C142 C143 176.98(10) . . . . ?
C146 C141 C142 C132 -174.77(10) . . . . ?
C12 C141 C142 C132 0.48(12) . . . . ?
C133 C132 C142 C143 1.6(2) . . . . ?
C131 C132 C142 C143 -176.00(12) . . . . ?
C133 C132 C142 C141 177.66(13) . . . . ?
C131 C132 C142 C141 0.07(13) . . . . ?
C141 C142 C143 C144 -0.93(19) . . . . ?
C132 C142 C143 C144 174.75(12) . . . . ?
C142 C143 C144 C145 -0.2(2) . . . . ?
C143 C144 C145 C146 0.5(2) . . . . ?
C142 C141 C146 C145 -1.38(17) . . . . ?
C12 C141 C146 C145 -175.65(11) . . . . ?
C144 C145 C146 C141 0.29(19) . . . . ?
O21 C21 C211 C216 48.52(16) . . . . ?
C221 C21 C211 C216 170.56(11) . . . . ?
C22 C21 C211 C216 -70.58(15) . . . . ?
O21 C21 C211 C212 -128.43(10) . . . . ?
C221 C21 C211 C212 -6.39(11) . . . . ?
C22 C21 C211 C212 112.48(10) . . . . ?
C216 C211 C212 C213 2.95(18) . . . . ?
C21 C211 C212 C213 -179.79(11) . . . . ?
C216 C211 C212 C222 -173.27(11) . . . . ?
C21 C211 C212 C222 3.99(13) . . . . ?
C211 C212 C213 C214 -2.8(2) . . . . ?
C222 C212 C213 C214 172.49(14) . . . . ?
C212 C213 C214 C215 0.7(2) . . . . ?
C213 C214 C215 C216 1.4(2) . . . . ?
C212 C211 C216 C215 -0.89(18) . . . . ?
C21 C211 C216 C215 -177.57(11) . . . . ?
C214 C215 C216 C211 -1.3(2) . . . . ?
O21 C21 C221 C226 -51.54(16) . . . . ?
C211 C21 C221 C226 -173.70(12) . . . . ?
C22 C21 C221 C226 66.88(15) . . . . ?
O21 C21 C221 C222 128.87(10) . . . . ?
C211 C21 C221 C222 6.71(12) . . . . ?
C22 C21 C221 C222 -112.71(10) . . . . ?
C226 C221 C222 C223 -1.07(19) . . . . ?
C21 C221 C222 C223 178.56(11) . . . . ?
C226 C221 C222 C212 175.60(11) . . . . ?
C21 C221 C222 C212 -4.76(13) . . . . ?
C213 C212 C222 C223 1.0(2) . . . . ?
C211 C212 C222 C223 176.70(13) . . . . ?
C213 C212 C222 C221 -175.23(13) . . . . ?
C211 C212 C222 C221 0.49(14) . . . . ?
C221 C222 C223 C224 0.8(2) . . . . ?
C212 C222 C223 C224 -175.01(13) . . . . ?
C222 C223 C224 C225 -0.2(2) . . . . ?
C223 C224 C225 C226 -0.1(2) . . . . ?
C222 C221 C226 C225 0.69(19) . . . . ?
C21 C221 C226 C225 -178.87(12) . . . . ?
C224 C225 C226 C221 -0.1(2) . . . . ?
O22 C22 C231 C236 -57.84(15) . . . . ?
C241 C22 C231 C236 -174.35(12) . . . . ?
C21 C22 C231 C236 65.90(15) . . . . ?
O22 C22 C231 C232 120.15(10) . . . . ?
C241 C22 C231 C232 3.64(11) . . . . ?
C21 C22 C231 C232 -116.12(10) . . . . ?
C236 C231 C232 C233 0.25(17) . . . . ?
C22 C231 C232 C233 -177.95(11) . . . . ?
C236 C231 C232 C242 176.89(10) . . . . ?
C22 C231 C232 C242 -1.31(12) . . . . ?
C231 C232 C233 C234 -0.43(19) . . . . ?
C242 C232 C233 C234 -176.24(12) . . . . ?
C232 C233 C234 C235 0.4(2) . . . . ?
C233 C234 C235 C236 -0.1(2) . . . . ?
C232 C231 C236 C235 0.01(18) . . . . ?
C22 C231 C236 C235 177.83(12) . . . . ?
C234 C235 C236 C231 -0.1(2) . . . . ?
O22 C22 C241 C246 53.26(15) . . . . ?
C231 C22 C241 C246 172.58(12) . . . . ?
C21 C22 C241 C246 -67.76(15) . . . . ?
O22 C22 C241 C242 -124.14(10) . . . . ?
C231 C22 C241 C242 -4.82(11) . . . . ?
C21 C22 C241 C242 114.84(10) . . . . ?
C246 C241 C242 C243 4.33(17) . . . . ?
C22 C241 C242 C243 -178.00(10) . . . . ?
C246 C241 C242 C232 -173.34(10) . . . . ?
C22 C241 C242 C232 4.32(12) . . . . ?
C233 C232 C242 C243 -3.1(2) . . . . ?
C231 C232 C242 C243 -179.26(12) . . . . ?
C233 C232 C242 C241 174.31(12) . . . . ?
C231 C232 C242 C241 -1.88(13) . . . . ?
C241 C242 C243 C244 -3.24(18) . . . . ?
C232 C242 C243 C244 173.87(12) . . . . ?
C242 C243 C244 C245 -0.2(2) . . . . ?
C243 C244 C245 C246 2.6(2) . . . . ?
C242 C241 C246 C245 -1.87(18) . . . . ?
C22 C241 C246 C245 -179.05(11) . . . . ?
C244 C245 C246 C241 -1.6(2) . . . . ?
