#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:54:45 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300678 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/04/7250469.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_7250469
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, C6 H7 N'
_chemical_formula_sum            'C32 H25 N O2'
_chemical_formula_weight         455.53
_chemical_name_systematic        9,9'-bifluorenyl-9,9'-diol
_chemical_temperature_decomposition 352.45
_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                 109.2720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.6545(7)
_cell_length_b                   9.0895(3)
_cell_length_c                   27.2828(10)
_cell_measurement_reflns_used    9069
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.70
_cell_volume                     4835.0(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 0.997
_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  0.0425
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            164342
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_min         2.089
_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  0.7138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.338
_exptl_crystal_size_min          0.249
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0009(2)
_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   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         12019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0483
_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)+(0.0514P)²+2.0737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1270
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10384
_reflns_number_total             12019
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00432b2.cif
_cod_data_source_block           bq165
_cod_depositor_comments
'Adding full bibliography for 7250467--7250469.cif.'
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7250469
_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   0.969
_shelx_estimated_absorpt_t_max   0.981
_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 0.30434(4) 0.40291(10) 0.71541(3) 0.02483(18) Uani 1 1 d . . . . .
H11 H 0.345086 0.429680 0.721061 0.045(5) Uiso 1 1 calc R . . . .
O12 O 0.17901(4) 0.25987(10) 0.68904(3) 0.02654(19) Uani 1 1 d . . . . .
H12 H 0.190456 0.309388 0.716580 0.046(5) Uiso 1 1 calc R . . . .
O21 O 0.33585(5) 0.19774(10) 0.29228(3) 0.02741(19) Uani 1 1 d . . . . .
H21 H 0.314753 0.146645 0.266253 0.046(5) Uiso 1 1 calc R . . . .
O22 O 0.22423(4) 0.04519(10) 0.30188(3) 0.02498(18) Uani 1 1 d . . . . .
H22 H 0.189267 0.015716 0.308226 0.047(5) Uiso 1 1 calc R . . . .
N3 N 0.43318(6) 0.50819(15) 0.73547(5) 0.0377(3) Uani 1 1 d . . . . .
N4 N 0.10732(6) 0.93935(16) 0.31614(5) 0.0411(3) Uani 1 1 d . . . . .
C11 C 0.27937(6) 0.33159(13) 0.66613(4) 0.0218(2) Uani 1 1 d . . . . .
C12 C 0.19920(6) 0.33560(14) 0.65074(4) 0.0236(2) Uani 1 1 d . . . . .
C21 C 0.34130(6) 0.11805(14) 0.33837(4) 0.0234(2) Uani 1 1 d . . . . .
C22 C 0.27005(6) 0.11475(13) 0.34703(4) 0.0227(2) Uani 1 1 d . . . . .
C31 C 0.51882(7) 0.64765(19) 0.80013(6) 0.0405(3) Uani 1 1 d . . . . .
C32 C 0.46068(7) 0.55921(19) 0.78372(6) 0.0385(3) Uani 1 1 d . . . . .
H32 H 0.439228 0.533557 0.808436 0.046 Uiso 1 1 calc R U . . .
C33 C 0.46453(7) 0.54218(18) 0.70137(6) 0.0393(3) Uani 1 1 d . . . . .
H33 H 0.445747 0.506493 0.666833 0.047 Uiso 1 1 calc R U . . .
C34 C 0.52313(8) 0.62708(19) 0.71422(6) 0.0415(3) Uani 1 1 d . . . . .
H34 H 0.544519 0.648349 0.689086 0.050 Uiso 1 1 calc R U . . .
C35 C 0.55004(7) 0.68036(18) 0.76398(7) 0.0423(4) Uani 1 1 d . . . . .
H35 H 0.590136 0.739704 0.773440 0.051 Uiso 1 1 calc R U . . .
C36 C 0.54474(10) 0.7060(3) 0.85467(8) 0.0687(6) Uani 1 1 d . . . . .
H36A H 0.593864 0.727319 0.864252 0.103 Uiso 1 1 calc R U . . .
H36B H 0.537313 0.632285 0.878494 0.103 Uiso 1 1 calc R U . . .
H36C H 0.519955 0.796333 0.856844 0.103 Uiso 1 1 calc R U . . .
C41 C 0.04118(9) 0.8355(2) 0.36536(7) 0.0462(4) Uani 1 1 d . . . . .
C42 C 0.10091(7) 0.89304(18) 0.36082(6) 0.0399(3) Uani 1 1 d . . . . .
H42 H 0.139826 0.900087 0.391361 0.048 Uiso 1 1 calc R U . . .
C43 C 0.05267(8) 0.9283(2) 0.27323(7) 0.0470(4) Uani 1 1 d . . . . .
H43 H 0.056453 0.960393 0.241146 0.056 Uiso 1 1 calc R U . . .
C44 C -0.00906(8) 0.8721(2) 0.27383(8) 0.0560(5) Uani 1 1 d . . . . .
H44 H -0.047024 0.865158 0.242643 0.067 Uiso 1 1 calc R U . . .
C45 C -0.01487(8) 0.8263(2) 0.32007(8) 0.0561(5) Uani 1 1 d . . . . .
H45 H -0.057223 0.788347 0.321149 0.067 Uiso 1 1 calc R U . . .
C46 C 0.03848(14) 0.7836(3) 0.41700(9) 0.0777(7) Uani 1 1 d . . . . .
H46A H 0.010317 0.851411 0.429315 0.117 Uiso 1 1 calc R U . . .
H46B H 0.085028 0.780631 0.442149 0.117 Uiso 1 1 calc R U . . .
H46C H 0.018339 0.684867 0.413176 0.117 Uiso 1 1 calc R U . . .
C111 C 0.30750(6) 0.17548(14) 0.66777(5) 0.0243(2) Uani 1 1 d . . . . .
C112 C 0.33919(6) 0.15822(15) 0.63000(5) 0.0274(3) Uani 1 1 d . . . . .
C113 C 0.37002(8) 0.02587(17) 0.62506(6) 0.0373(3) Uani 1 1 d . . . . .
H113 H 0.391658 0.014480 0.599503 0.045 Uiso 1 1 calc R U . . .
C114 C 0.36873(8) -0.08906(17) 0.65790(6) 0.0418(3) Uani 1 1 d . . . . .
H114 H 0.389493 -0.180286 0.654806 0.050 Uiso 1 1 calc R U . . .
C115 C 0.33729(8) -0.07212(17) 0.69540(6) 0.0392(3) Uani 1 1 d . . . . .
H115 H 0.336659 -0.152173 0.717620 0.047 Uiso 1 1 calc R U . . .
C116 C 0.30672(7) 0.06054(15) 0.70083(5) 0.0311(3) Uani 1 1 d . . . . .
H116 H 0.285695 0.071978 0.726756 0.037 Uiso 1 1 calc R U . . .
C121 C 0.30393(6) 0.40313(14) 0.62465(5) 0.0246(2) Uani 1 1 d . . . . .
C122 C 0.33584(6) 0.29868(15) 0.60283(5) 0.0271(3) Uani 1 1 d . . . . .
C123 C 0.36065(7) 0.33761(18) 0.56288(5) 0.0352(3) Uani 1 1 d . . . . .
H123 H 0.380475 0.265731 0.546900 0.042 Uiso 1 1 calc R U . . .
C124 C 0.35586(8) 0.48283(19) 0.54697(6) 0.0407(3) Uani 1 1 d . . . . .
H124 H 0.372435 0.510893 0.519732 0.049 Uiso 1 1 calc R U . . .
C125 C 0.32714(8) 0.58774(18) 0.57033(6) 0.0392(3) Uani 1 1 d . . . . .
H125 H 0.325893 0.687646 0.559829 0.047 Uiso 1 1 calc R U . . .
C126 C 0.30000(7) 0.54884(16) 0.60908(5) 0.0309(3) Uani 1 1 d . . . . .
H126 H 0.279297 0.620674 0.624429 0.037 Uiso 1 1 calc R U . . .
C131 C 0.17159(6) 0.49295(15) 0.64133(5) 0.0279(3) Uani 1 1 d . . . . .
C132 C 0.13044(7) 0.51095(17) 0.58940(5) 0.0330(3) Uani 1 1 d . . . . .
C133 C 0.09983(8) 0.64629(19) 0.57187(7) 0.0447(4) Uani 1 1 d . . . . .
H133 H 0.072000 0.658856 0.536644 0.054 Uiso 1 1 calc R U . . .
C134 C 0.11058(9) 0.76185(19) 0.60650(8) 0.0490(4) Uani 1 1 d . . . . .
H134 H 0.089773 0.854417 0.594952 0.059 Uiso 1 1 calc R U . . .
C135 C 0.15124(8) 0.74453(18) 0.65779(7) 0.0445(4) Uani 1 1 d . . . . .
H135 H 0.158253 0.825369 0.681038 0.053 Uiso 1 1 calc R U . . .
C136 C 0.18209(7) 0.60935(16) 0.67572(6) 0.0353(3) Uani 1 1 d . . . . .
H136 H 0.209864 0.597510 0.711001 0.042 Uiso 1 1 calc R U . . .
C141 C 0.16386(6) 0.26461(15) 0.59795(5) 0.0271(3) Uani 1 1 d . . . . .
C142 C 0.12605(7) 0.37021(17) 0.56251(5) 0.0331(3) Uani 1 1 d . . . . .
C143 C 0.08954(8) 0.3306(2) 0.51161(6) 0.0449(4) Uani 1 1 d . . . . .
H143 H 0.064967 0.402416 0.487246 0.054 Uiso 1 1 calc R U . . .
C144 C 0.08968(9) 0.1849(2) 0.49712(6) 0.0493(4) Uani 1 1 d . . . . .
H144 H 0.064896 0.156413 0.462492 0.059 Uiso 1 1 calc R U . . .
C145 C 0.12551(8) 0.0802(2) 0.53251(6) 0.0432(4) Uani 1 1 d . . . . .
H145 H 0.124417 -0.019637 0.521971 0.052 Uiso 1 1 calc R U . . .
C146 C 0.16327(7) 0.11901(17) 0.58347(5) 0.0332(3) Uani 1 1 d . . . . .
H146 H 0.187973 0.046861 0.607614 0.040 Uiso 1 1 calc R U . . .
C211 C 0.39661(6) 0.18861(14) 0.38406(5) 0.0255(2) Uani 1 1 d . . . . .
C212 C 0.44674(7) 0.08498(16) 0.40887(5) 0.0305(3) Uani 1 1 d . . . . .
C213 C 0.50300(7) 0.12372(19) 0.45154(6) 0.0396(3) Uani 1 1 d . . . . .
H213 H 0.536986 0.053099 0.468341 0.048 Uiso 1 1 calc R U . . .
C214 C 0.50817(8) 0.2676(2) 0.46888(6) 0.0449(4) Uani 1 1 d . . . . .
H214 H 0.545850 0.295778 0.498279 0.054 Uiso 1 1 calc R U . . .
C215 C 0.45911(8) 0.37151(19) 0.44394(6) 0.0430(4) Uani 1 1 d . . . . .
H215 H 0.464054 0.470158 0.456118 0.052 Uiso 1 1 calc R U . . .
C216 C 0.40248(7) 0.33271(16) 0.40109(5) 0.0336(3) Uani 1 1 d . . . . .
H216 H 0.368840 0.403788 0.384097 0.040 Uiso 1 1 calc R U . . .
C221 C 0.36987(6) -0.03742(14) 0.33865(5) 0.0259(2) Uani 1 1 d . . . . .
C222 C 0.42980(6) -0.05528(16) 0.38116(5) 0.0294(3) Uani 1 1 d . . . . .
C223 C 0.46329(8) -0.18979(18) 0.39088(6) 0.0404(3) Uani 1 1 d . . . . .
H223 H 0.503520 -0.202162 0.420132 0.049 Uiso 1 1 calc R U . . .
C224 C 0.43717(9) -0.30573(18) 0.35728(7) 0.0434(4) Uani 1 1 d . . . . .
H224 H 0.459413 -0.398687 0.363746 0.052 Uiso 1 1 calc R U . . .
C225 C 0.37884(9) -0.28749(17) 0.31425(6) 0.0394(3) Uani 1 1 d . . . . .
H225 H 0.362111 -0.367453 0.291102 0.047 Uiso 1 1 calc R U . . .
C226 C 0.34448(7) -0.15295(15) 0.30462(5) 0.0316(3) Uani 1 1 d . . . . .
H226 H 0.304376 -0.140769 0.275247 0.038 Uiso 1 1 calc R U . . .
C231 C 0.27350(6) 0.03766(14) 0.39748(4) 0.0239(2) Uani 1 1 d . . . . .
C232 C 0.25747(6) 0.13659(15) 0.43112(5) 0.0283(3) Uani 1 1 d . . . . .
C233 C 0.25558(8) 0.09042(18) 0.47921(5) 0.0378(3) Uani 1 1 d . . . . .
H233 H 0.244735 0.157673 0.501999 0.045 Uiso 1 1 calc R U . . .
C234 C 0.26976(9) -0.05499(19) 0.49320(5) 0.0421(4) Uani 1 1 d . . . . .
H234 H 0.268648 -0.087903 0.525960 0.051 Uiso 1 1 calc R U . . .
C235 C 0.28563(8) -0.15392(18) 0.46004(5) 0.0377(3) Uani 1 1 d . . . . .
H235 H 0.295372 -0.253522 0.470403 0.045 Uiso 1 1 calc R U . . .
C236 C 0.28740(7) -0.10818(15) 0.41155(5) 0.0295(3) Uani 1 1 d . . . . .
H236 H 0.297934 -0.175872 0.388738 0.035 Uiso 1 1 calc R U . . .
C241 C 0.24577(6) 0.26843(14) 0.35568(5) 0.0270(3) Uani 1 1 d . . . . .
C242 C 0.24107(7) 0.27979(15) 0.40557(5) 0.0296(3) Uani 1 1 d . . . . .
C243 C 0.22093(8) 0.41064(18) 0.42264(6) 0.0413(3) Uani 1 1 d . . . . .
H243 H 0.218601 0.418801 0.456732 0.050 Uiso 1 1 calc R U . . .
C244 C 0.20429(9) 0.52914(18) 0.38863(7) 0.0489(4) Uani 1 1 d . . . . .
H244 H 0.190347 0.619423 0.399591 0.059 Uiso 1 1 calc R U . . .
C245 C 0.20778(9) 0.51735(17) 0.33875(7) 0.0453(4) Uani 1 1 d . . . . .
H245 H 0.195683 0.599392 0.315967 0.054 Uiso 1 1 calc R U . . .
C246 C 0.22872(8) 0.38716(16) 0.32171(6) 0.0355(3) Uani 1 1 d . . . . .
H246 H 0.231312 0.379604 0.287677 0.043 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 0.00 0.1650
-3.00 -1.00 -4.00 0.1690
-3.00 0.00 1.00 0.0970
-2.00 0.00 -3.00 0.1440
-2.00 -3.00 1.00 0.2020
-1.00 0.00 1.00 0.0950
0.00 1.00 -4.00 0.1510
0.00 0.00 -1.00 0.1220
0.00 0.00 1.00 0.1900
1.00 0.00 -1.00 0.1220
1.00 -1.00 1.00 0.1910
1.00 -3.00 -2.00 0.1830
1.00 0.00 1.00 0.1990
1.00 0.00 -2.00 0.1200
1.00 -1.00 -1.00 0.1620
1.00 -1.00 -4.00 0.1600
1.00 1.00 4.00 0.1640
2.00 -1.00 -1.00 0.1720
2.00 2.00 3.00 0.1510
2.00 1.00 -4.00 0.1310
2.00 -1.00 -4.00 0.1540
3.00 4.00 -1.00 0.1040
3.00 1.00 -3.00 0.1330
3.00 0.00 -2.00 0.1390
3.00 -1.00 -4.00 0.1490
3.00 -2.00 -2.00 0.1680
3.00 1.00 4.00 0.1660
4.00 0.00 -1.00 0.1580
4.00 -1.00 -2.00 0.1570
4.00 -1.00 -4.00 0.1480
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 . . ?
C32 N3 C33 117.49(13) . . ?
C43 N4 C42 117.80(13) . . ?
O11 C11 C111 112.24(9) . . ?
O11 C11 C121 113.51(10) . . ?
C111 C11 C121 101.58(10) . . ?
O11 C11 C12 105.25(9) . . ?
C111 C11 C12 112.76(10) . . ?
C121 C11 C12 111.76(9) . . ?
O12 C12 C141 108.88(10) . . ?
O12 C12 C131 113.07(10) . . ?
C141 C12 C131 101.61(10) . . ?
O12 C12 C11 109.34(9) . . ?
C141 C12 C11 112.13(10) . . ?
C131 C12 C11 111.64(10) . . ?
O21 C21 C211 109.11(10) . . ?
O21 C21 C221 113.10(10) . . ?
C211 C21 C221 101.56(10) . . ?
O21 C21 C22 109.81(9) . . ?
C211 C21 C22 111.85(9) . . ?
C221 C21 C22 111.20(10) . . ?
O22 C22 C231 113.26(10) . . ?
O22 C22 C241 112.31(10) . . ?
C231 C22 C241 101.56(10) . . ?
O22 C22 C21 105.46(9) . . ?
C231 C22 C21 112.26(10) . . ?
C241 C22 C21 112.23(10) . . ?
C35 C31 C32 116.93(14) . . ?
C35 C31 C36 122.36(15) . . ?
C32 C31 C36 120.70(15) . . ?
N3 C32 C31 124.07(14) . . ?
N3 C32 H32 118.0 . . ?
C31 C32 H32 118.0 . . ?
N3 C33 C34 122.68(14) . . ?
N3 C33 H33 118.7 . . ?
C34 C33 H33 118.7 . . ?
C35 C34 C33 118.86(14) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C31 119.95(14) . . ?
C34 C35 H35 120.0 . . ?
C31 C35 H35 120.0 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C41 C45 116.70(16) . . ?
C42 C41 C46 120.83(17) . . ?
C45 C41 C46 122.46(17) . . ?
N4 C42 C41 124.10(15) . . ?
N4 C42 H42 118.0 . . ?
C41 C42 H42 118.0 . . ?
N4 C43 C44 122.34(17) . . ?
N4 C43 H43 118.8 . . ?
C44 C43 H43 118.8 . . ?
C45 C44 C43 119.05(16) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C44 C45 C41 120.00(15) . . ?
C44 C45 H45 120.0 . . ?
C41 C45 H45 120.0 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C116 C111 C112 120.26(12) . . ?
C116 C111 C11 129.35(11) . . ?
C112 C111 C11 110.37(11) . . ?
C113 C112 C111 120.62(13) . . ?
C113 C112 C122 130.69(12) . . ?
C111 C112 C122 108.60(11) . . ?
C114 C113 C112 118.98(13) . . ?
C114 C113 H113 120.5 . . ?
C112 C113 H113 120.5 . . ?
C113 C114 C115 120.47(14) . . ?
C113 C114 H114 119.8 . . ?
C115 C114 H114 119.8 . . ?
C114 C115 C116 120.88(14) . . ?
C114 C115 H115 119.6 . . ?
C116 C115 H115 119.6 . . ?
C111 C116 C115 118.79(13) . . ?
C111 C116 H116 120.6 . . ?
C115 C116 H116 120.6 . . ?
C126 C121 C122 120.51(12) . . ?
C126 C121 C11 129.28(12) . . ?
C122 C121 C11 110.18(11) . . ?
C123 C122 C121 120.52(13) . . ?
C123 C122 C112 130.38(13) . . ?
C121 C122 C112 109.06(11) . . ?
C124 C123 C122 118.74(14) . . ?
C124 C123 H123 120.6 . . ?
C122 C123 H123 120.6 . . ?
C123 C124 C125 120.67(13) . . ?
C123 C124 H124 119.7 . . ?
C125 C124 H124 119.7 . . ?
C124 C125 C126 120.96(14) . . ?
C124 C125 H125 119.5 . . ?
C126 C125 H125 119.5 . . ?
C121 C126 C125 118.48(14) . . ?
C121 C126 H126 120.8 . . ?
C125 C126 H126 120.8 . . ?
C136 C131 C132 120.26(13) . . ?
C136 C131 C12 129.43(12) . . ?
C132 C131 C12 110.31(12) . . ?
C133 C132 C131 120.35(15) . . ?
C133 C132 C142 130.85(14) . . ?
C131 C132 C142 108.77(12) . . ?
C134 C133 C132 118.98(15) . . ?
C134 C133 H133 120.5 . . ?
C132 C133 H133 120.5 . . ?
C133 C134 C135 120.83(15) . . ?
C133 C134 H134 119.6 . . ?
C135 C134 H134 119.6 . . ?
C134 C135 C136 120.62(16) . . ?
C134 C135 H135 119.7 . . ?
C136 C135 H135 119.7 . . ?
C131 C136 C135 118.96(14) . . ?
C131 C136 H136 120.5 . . ?
C135 C136 H136 120.5 . . ?
C146 C141 C142 120.57(12) . . ?
C146 C141 C12 129.18(12) . . ?
C142 C141 C12 110.20(12) . . ?
C143 C142 C141 120.41(15) . . ?
C143 C142 C132 130.57(14) . . ?
C141 C142 C132 108.94(12) . . ?
C144 C143 C142 118.79(15) . . ?
C144 C143 H143 120.6 . . ?
C142 C143 H143 120.6 . . ?
C143 C144 C145 120.71(14) . . ?
C143 C144 H144 119.6 . . ?
C145 C144 H144 119.6 . . ?
C144 C145 C146 121.02(16) . . ?
C144 C145 H145 119.5 . . ?
C146 C145 H145 119.5 . . ?
C141 C146 C145 118.46(14) . . ?
C141 C146 H146 120.8 . . ?
C145 C146 H146 120.8 . . ?
C216 C211 C212 120.47(12) . . ?
C216 C211 C21 129.19(12) . . ?
C212 C211 C21 110.33(11) . . ?
C213 C212 C211 121.00(14) . . ?
C213 C212 C222 130.05(14) . . ?
C211 C212 C222 108.90(11) . . ?
C214 C213 C212 118.31(15) . . ?
C214 C213 H213 120.8 . . ?
C212 C213 H213 120.8 . . ?
C213 C214 C215 120.95(14) . . ?
C213 C214 H214 119.5 . . ?
C215 C214 H214 119.5 . . ?
C214 C215 C216 120.80(15) . . ?
C214 C215 H215 119.6 . . ?
C216 C215 H215 119.6 . . ?
C211 C216 C215 118.45(14) . . ?
C211 C216 H216 120.8 . . ?
C215 C216 H216 120.8 . . ?
C226 C221 C222 120.24(12) . . ?
C226 C221 C21 129.54(12) . . ?
C222 C221 C21 110.21(11) . . ?
C223 C222 C221 120.66(13) . . ?
C223 C222 C212 130.52(13) . . ?
C221 C222 C212 108.81(12) . . ?
C224 C223 C222 118.95(14) . . ?
C224 C223 H223 120.5 . . ?
C222 C223 H223 120.5 . . ?
C223 C224 C225 120.62(14) . . ?
C223 C224 H224 119.7 . . ?
C225 C224 H224 119.7 . . ?
C224 C225 C226 120.68(14) . . ?
C224 C225 H225 119.7 . . ?
C226 C225 H225 119.7 . . ?
C221 C226 C225 118.82(13) . . ?
C221 C226 H226 120.6 . . ?
C225 C226 H226 120.6 . . ?
C236 C231 C232 120.38(12) . . ?
C236 C231 C22 129.35(11) . . ?
C232 C231 C22 110.23(11) . . ?
C233 C232 C231 120.73(13) . . ?
C233 C232 C242 130.11(13) . . ?
C231 C232 C242 109.07(11) . . ?
C234 C233 C232 118.73(14) . . ?
C234 C233 H233 120.6 . . ?
C232 C233 H233 120.6 . . ?
C233 C234 C235 120.93(13) . . ?
C233 C234 H234 119.5 . . ?
C235 C234 H234 119.5 . . ?
C234 C235 C236 120.60(14) . . ?
C234 C235 H235 119.7 . . ?
C236 C235 H235 119.7 . . ?
C231 C236 C235 118.64(13) . . ?
C231 C236 H236 120.7 . . ?
C235 C236 H236 120.7 . . ?
C246 C241 C242 120.49(13) . . ?
C246 C241 C22 129.07(12) . . ?
C242 C241 C22 110.44(11) . . ?
C243 C242 C241 120.89(14) . . ?
C243 C242 C232 130.51(13) . . ?
C241 C242 C232 108.56(11) . . ?
C244 C243 C242 118.37(14) . . ?
C244 C243 H243 120.8 . . ?
C242 C243 H243 120.8 . . ?
C243 C244 C245 120.84(15) . . ?
C243 C244 H244 119.6 . . ?
C245 C244 H244 119.6 . . ?
C244 C245 C246 120.99(15) . . ?
C244 C245 H245 119.5 . . ?
C246 C245 H245 119.5 . . ?
C241 C246 C245 118.40(14) . . ?
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 1.4269(14) . ?
O11 H11 0.8400 . ?
O12 C12 1.4239(14) . ?
O12 H12 0.8400 . ?
O21 C21 1.4229(14) . ?
O21 H21 0.8400 . ?
O22 C22 1.4294(14) . ?
O22 H22 0.8400 . ?
N3 C32 1.3332(19) . ?
N3 C33 1.3332(19) . ?
N4 C43 1.335(2) . ?
N4 C42 1.337(2) . ?
C11 C111 1.5283(17) . ?
C11 C121 1.5297(16) . ?
C11 C12 1.5685(16) . ?
C12 C141 1.5263(17) . ?
C12 C131 1.5297(18) . ?
C21 C211 1.5266(16) . ?
C21 C221 1.5305(18) . ?
C21 C22 1.5658(16) . ?
C22 C231 1.5252(16) . ?
C22 C241 1.5287(17) . ?
C31 C35 1.377(2) . ?
C31 C32 1.391(2) . ?
C31 C36 1.502(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 C42 1.383(2) . ?
C41 C45 1.389(3) . ?
C41 C46 1.504(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.371(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C111 C116 1.3837(18) . ?
C111 C112 1.4002(17) . ?
C112 C113 1.388(2) . ?
C112 C122 1.4665(19) . ?
C113 C114 1.382(2) . ?
C113 H113 0.9500 . ?
C114 C115 1.389(2) . ?
C114 H114 0.9500 . ?
C115 C116 1.392(2) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.3851(19) . ?
C121 C122 1.3961(18) . ?
C122 C123 1.3944(18) . ?
C123 C124 1.383(2) . ?
C123 H123 0.9500 . ?
C124 C125 1.384(2) . ?
C124 H124 0.9500 . ?
C125 C126 1.3960(19) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C136 1.383(2) . ?
C131 C132 1.4006(19) . ?
C132 C133 1.394(2) . ?
C132 C142 1.463(2) . ?
C133 C134 1.381(3) . ?
C133 H133 0.9500 . ?
C134 C135 1.383(3) . ?
C134 H134 0.9500 . ?
C135 C136 1.396(2) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C141 C146 1.380(2) . ?
C141 C142 1.4027(19) . ?
C142 C143 1.391(2) . ?
C143 C144 1.382(3) . ?
C143 H143 0.9500 . ?
C144 C145 1.384(3) . ?
C144 H144 0.9500 . ?
C145 C146 1.3965(19) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C211 C216 1.3817(19) . ?
C211 C212 1.3982(19) . ?
C212 C213 1.3915(19) . ?
C212 C222 1.465(2) . ?
C213 C214 1.383(2) . ?
C213 H213 0.9500 . ?
C214 C215 1.388(3) . ?
C214 H214 0.9500 . ?
C215 C216 1.399(2) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C226 1.3850(19) . ?
C221 C222 1.3985(18) . ?
C222 C223 1.387(2) . ?
C223 C224 1.384(2) . ?
C223 H223 0.9500 . ?
C224 C225 1.387(2) . ?
C224 H224 0.9500 . ?
C225 C226 1.395(2) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C236 1.3836(18) . ?
C231 C232 1.4004(18) . ?
C232 C233 1.3901(19) . ?
C232 C242 1.463(2) . ?
C233 C234 1.380(2) . ?
C233 H233 0.9500 . ?
C234 C235 1.389(2) . ?
C234 H234 0.9500 . ?
C235 C236 1.3988(18) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C241 C246 1.3901(19) . ?
C241 C242 1.3998(18) . ?
C242 C243 1.390(2) . ?
C243 C244 1.389(2) . ?
C243 H243 0.9500 . ?
C244 C245 1.390(3) . ?
C244 H244 0.9500 . ?
C245 C246 1.392(2) . ?
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 2.7084(14) 174 . yes
O12 H12 O11 0.84 2.01 2.8306(12) 165 2_556 yes
O21 H21 O22 0.84 1.99 2.8210(12) 169 2 yes
O22 H22 N4 0.84 1.91 2.7436(15) 174 1_545 yes
C45 H45 O12 0.95 2.48 3.4079(18) 167 3_566 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 -59.88(12) . . . . ?
C111 C11 C12 O12 62.79(13) . . . . ?
C121 C11 C12 O12 176.48(10) . . . . ?
O11 C11 C12 C141 179.26(10) . . . . ?
C111 C11 C12 C141 -58.07(13) . . . . ?
C121 C11 C12 C141 55.62(14) . . . . ?
O11 C11 C12 C131 66.00(12) . . . . ?
C111 C11 C12 C131 -171.33(10) . . . . ?
C121 C11 C12 C131 -57.65(13) . . . . ?
O21 C21 C22 O22 59.27(12) . . . . ?
C211 C21 C22 O22 -179.44(10) . . . . ?
C221 C21 C22 O22 -66.67(12) . . . . ?
O21 C21 C22 C231 -176.96(10) . . . . ?
C211 C21 C22 C231 -55.68(14) . . . . ?
C221 C21 C22 C231 57.10(13) . . . . ?
O21 C21 C22 C241 -63.31(12) . . . . ?
C211 C21 C22 C241 57.97(13) . . . . ?
C221 C21 C22 C241 170.75(10) . . . . ?
C33 N3 C32 C31 1.4(2) . . . . ?
C35 C31 C32 N3 -1.6(3) . . . . ?
C36 C31 C32 N3 177.31(18) . . . . ?
C32 N3 C33 C34 -0.2(2) . . . . ?
N3 C33 C34 C35 -0.7(3) . . . . ?
C33 C34 C35 C31 0.5(3) . . . . ?
C32 C31 C35 C34 0.5(3) . . . . ?
C36 C31 C35 C34 -178.33(19) . . . . ?
C43 N4 C42 C41 -0.5(3) . . . . ?
C45 C41 C42 N4 0.1(3) . . . . ?
C46 C41 C42 N4 179.03(19) . . . . ?
C42 N4 C43 C44 0.3(3) . . . . ?
N4 C43 C44 C45 0.3(3) . . . . ?
C43 C44 C45 C41 -0.7(3) . . . . ?
C42 C41 C45 C44 0.5(3) . . . . ?
C46 C41 C45 C44 -178.4(2) . . . . ?
O11 C11 C111 C116 52.81(16) . . . . ?
C121 C11 C111 C116 174.39(13) . . . . ?
C12 C11 C111 C116 -65.86(16) . . . . ?
O11 C11 C111 C112 -125.28(11) . . . . ?
C121 C11 C111 C112 -3.71(12) . . . . ?
C12 C11 C111 C112 116.04(11) . . . . ?
C116 C111 C112 C113 0.19(19) . . . . ?
C11 C111 C112 C113 178.49(12) . . . . ?
C116 C111 C112 C122 -176.76(11) . . . . ?
C11 C111 C112 C122 1.53(13) . . . . ?
C111 C112 C113 C114 0.3(2) . . . . ?
C122 C112 C113 C114 176.45(14) . . . . ?
C112 C113 C114 C115 -0.2(2) . . . . ?
C113 C114 C115 C116 -0.2(2) . . . . ?
C112 C111 C116 C115 -0.64(19) . . . . ?
C11 C111 C116 C115 -178.58(12) . . . . ?
C114 C115 C116 C111 0.7(2) . . . . ?
O11 C11 C121 C126 -52.54(17) . . . . ?
C111 C11 C121 C126 -173.23(12) . . . . ?
C12 C11 C121 C126 66.31(16) . . . . ?
O11 C11 C121 C122 125.39(11) . . . . ?
C111 C11 C121 C122 4.70(12) . . . . ?
C12 C11 C121 C122 -115.76(11) . . . . ?
C126 C121 C122 C123 -3.79(19) . . . . ?
C11 C121 C122 C123 178.07(11) . . . . ?
C126 C121 C122 C112 174.06(11) . . . . ?
C11 C121 C122 C112 -4.09(14) . . . . ?
C113 C112 C122 C123 2.6(2) . . . . ?
C111 C112 C122 C123 179.16(13) . . . . ?
C113 C112 C122 C121 -174.95(14) . . . . ?
C111 C112 C122 C121 1.60(14) . . . . ?
C121 C122 C123 C124 2.9(2) . . . . ?
C112 C122 C123 C124 -174.42(13) . . . . ?
C122 C123 C124 C125 0.2(2) . . . . ?
C123 C124 C125 C126 -2.4(2) . . . . ?
C122 C121 C126 C125 1.51(19) . . . . ?
C11 C121 C126 C125 179.25(12) . . . . ?
C124 C125 C126 C121 1.6(2) . . . . ?
O12 C12 C131 C136 59.67(17) . . . . ?
C141 C12 C131 C136 176.19(13) . . . . ?
C11 C12 C131 C136 -64.13(17) . . . . ?
O12 C12 C131 C132 -120.35(11) . . . . ?
C141 C12 C131 C132 -3.83(13) . . . . ?
C11 C12 C131 C132 115.85(11) . . . . ?
C136 C131 C132 C133 0.1(2) . . . . ?
C12 C131 C132 C133 -179.84(12) . . . . ?
C136 C131 C132 C142 -177.86(12) . . . . ?
C12 C131 C132 C142 2.16(14) . . . . ?
C131 C132 C133 C134 -0.2(2) . . . . ?
C142 C132 C133 C134 177.33(14) . . . . ?
C132 C133 C134 C135 0.3(2) . . . . ?
C133 C134 C135 C136 -0.3(3) . . . . ?
C132 C131 C136 C135 -0.2(2) . . . . ?
C12 C131 C136 C135 179.79(13) . . . . ?
C134 C135 C136 C131 0.3(2) . . . . ?
O12 C12 C141 C146 -53.63(17) . . . . ?
C131 C12 C141 C146 -173.17(13) . . . . ?
C11 C12 C141 C146 67.50(17) . . . . ?
O12 C12 C141 C142 123.78(11) . . . . ?
C131 C12 C141 C142 4.24(13) . . . . ?
C11 C12 C141 C142 -115.10(12) . . . . ?
C146 C141 C142 C143 -2.5(2) . . . . ?
C12 C141 C142 C143 179.79(12) . . . . ?
C146 C141 C142 C132 174.44(12) . . . . ?
C12 C141 C142 C132 -3.23(14) . . . . ?
C133 C132 C142 C143 -0.5(3) . . . . ?
C131 C132 C142 C143 177.24(14) . . . . ?
C133 C132 C142 C141 -177.06(14) . . . . ?
C131 C132 C142 C141 0.67(15) . . . . ?
C141 C142 C143 C144 1.8(2) . . . . ?
C132 C142 C143 C144 -174.41(15) . . . . ?
C142 C143 C144 C145 -0.1(2) . . . . ?
C143 C144 C145 C146 -1.0(3) . . . . ?
C142 C141 C146 C145 1.5(2) . . . . ?
C12 C141 C146 C145 178.63(13) . . . . ?
C144 C145 C146 C141 0.3(2) . . . . ?
O21 C21 C211 C216 55.04(17) . . . . ?
C221 C21 C211 C216 174.69(13) . . . . ?
C22 C21 C211 C216 -66.65(17) . . . . ?
O21 C21 C211 C212 -123.34(11) . . . . ?
C221 C21 C211 C212 -3.70(13) . . . . ?
C22 C21 C211 C212 114.97(12) . . . . ?
C216 C211 C212 C213 0.9(2) . . . . ?
C21 C211 C212 C213 179.43(12) . . . . ?
C216 C211 C212 C222 -176.72(12) . . . . ?
C21 C211 C212 C222 1.82(14) . . . . ?
C211 C212 C213 C214 0.0(2) . . . . ?
C222 C212 C213 C214 177.03(14) . . . . ?
C212 C213 C214 C215 -1.0(2) . . . . ?
C213 C214 C215 C216 1.1(3) . . . . ?
C212 C211 C216 C215 -0.8(2) . . . . ?
C21 C211 C216 C215 -179.01(13) . . . . ?
C214 C215 C216 C211 -0.2(2) . . . . ?
O21 C21 C221 C226 -59.68(17) . . . . ?
C211 C21 C221 C226 -176.46(13) . . . . ?
C22 C21 C221 C226 64.41(16) . . . . ?
O21 C21 C221 C222 121.16(11) . . . . ?
C211 C21 C221 C222 4.38(13) . . . . ?
C22 C21 C221 C222 -114.75(11) . . . . ?
C226 C221 C222 C223 -2.2(2) . . . . ?
C21 C221 C222 C223 177.04(12) . . . . ?
C226 C221 C222 C212 177.18(12) . . . . ?
C21 C221 C222 C212 -3.57(14) . . . . ?
C213 C212 C222 C223 3.1(3) . . . . ?
C211 C212 C222 C223 -179.59(14) . . . . ?
C213 C212 C222 C221 -176.22(14) . . . . ?
C211 C212 C222 C221 1.10(15) . . . . ?
C221 C222 C223 C224 1.1(2) . . . . ?
C212 C222 C223 C224 -178.09(14) . . . . ?
C222 C223 C224 C225 0.7(2) . . . . ?
C223 C224 C225 C226 -1.4(2) . . . . ?
C222 C221 C226 C225 1.4(2) . . . . ?
C21 C221 C226 C225 -177.67(13) . . . . ?
C224 C225 C226 C221 0.4(2) . . . . ?
O22 C22 C231 C236 54.02(17) . . . . ?
C241 C22 C231 C236 174.66(12) . . . . ?
C21 C22 C231 C236 -65.28(16) . . . . ?
O22 C22 C231 C232 -123.81(11) . . . . ?
C241 C22 C231 C232 -3.17(13) . . . . ?
C21 C22 C231 C232 116.90(11) . . . . ?
C236 C231 C232 C233 0.33(19) . . . . ?
C22 C231 C232 C233 178.38(12) . . . . ?
C236 C231 C232 C242 -176.56(11) . . . . ?
C22 C231 C232 C242 1.49(14) . . . . ?
C231 C232 C233 C234 -0.1(2) . . . . ?
C242 C232 C233 C234 176.10(14) . . . . ?
C232 C233 C234 C235 0.0(2) . . . . ?
C233 C234 C235 C236 -0.2(2) . . . . ?
C232 C231 C236 C235 -0.52(19) . . . . ?
C22 C231 C236 C235 -178.15(12) . . . . ?
C234 C235 C236 C231 0.4(2) . . . . ?
O22 C22 C241 C246 -54.18(17) . . . . ?
C231 C22 C241 C246 -175.49(13) . . . . ?
C21 C22 C241 C246 64.43(17) . . . . ?
O22 C22 C241 C242 125.15(11) . . . . ?
C231 C22 C241 C242 3.85(13) . . . . ?
C21 C22 C241 C242 -116.23(11) . . . . ?
C246 C241 C242 C243 -1.6(2) . . . . ?
C22 C241 C242 C243 179.03(12) . . . . ?
C246 C241 C242 C232 176.20(12) . . . . ?
C22 C241 C242 C232 -3.19(14) . . . . ?
C233 C232 C242 C243 2.1(2) . . . . ?
C231 C232 C242 C243 178.56(14) . . . . ?
C233 C232 C242 C241 -175.44(14) . . . . ?
C231 C232 C242 C241 1.07(14) . . . . ?
C241 C242 C243 C244 1.2(2) . . . . ?
C232 C242 C243 C244 -176.01(14) . . . . ?
C242 C243 C244 C245 -0.1(3) . . . . ?
C243 C244 C245 C246 -0.7(3) . . . . ?
C242 C241 C246 C245 0.8(2) . . . . ?
C22 C241 C246 C245 -179.97(13) . . . . ?
C244 C245 C246 C241 0.4(2) . . . . ?
