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#$Date: 2025-04-05 06:59:04 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299078 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/03/7160301.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_7160301
loop_
_publ_author_name
'Roy, Anik'
'Dutta, Ranjan'
'Halder, Dibakar'
'Mandal, Koushik'
'Kundu, Somenath'
'Hossain, Maidul'
'Saha, Indrajit'
'Lee, Chang-Hee'
_publ_section_title
;
 Submicromolar fluorescence 'turn-on' detection of fluoride anions using
 meso-(tetra-aryl) calix[4]pyrrole.
;
_journal_issue                   5
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1209
_journal_page_last               1214
_journal_paper_doi               10.1039/d4ob01708k
_journal_volume                  23
_journal_year                    2025
_chemical_formula_moiety         'C48 H40 F4 N4'
_chemical_formula_sum            'C48 H40 F4 N4'
_chemical_formula_weight         748.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-01
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-27 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                73.502(2)
_cell_angle_beta                 71.940(2)
_cell_angle_gamma                84.606(2)
_cell_formula_units_Z            1
_cell_length_a                   9.3994(3)
_cell_length_b                   9.7222(4)
_cell_length_c                   11.2104(5)
_cell_measurement_reflns_used    6014
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.64
_cell_measurement_theta_min      2.18
_cell_volume                     933.85(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14233
_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         25.499
_diffrn_reflns_theta_min         2.185
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.5644
_exptl_absorpt_correction_T_min  0.5031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0599 before and 0.0498 after correction.
The Ratio of minimum to maximum transmission is 0.8914.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_preparation       normal
_exptl_crystal_recrystallization_method 'normal condition'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0414
_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)+(0.0472P)²+0.1749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1097
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2565
_reflns_number_total             3481
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob01708k2.cif
_cod_data_source_block           final_a
_cod_depositor_comments
'Adding full bibliography for 7160298--7160301.cif.'
_cod_database_code               7160301
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.964
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 N002(H002), N004(H004), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G),
 C00H(H00H), C00I(H00I), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S)
1.b Idealised Me refined as rotating group:
 C00K(H00A,H00B,H00C), C00O(H00J,H00K,H00L)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F2 F 0.21785(12) 0.59436(15) 0.54788(13) 0.0746(4) Uani 1 1 d . . . . .
N002 N 0.96726(14) 0.72513(14) 0.37155(13) 0.0373(3) Uani 1 1 d . . . . .
H002 H 0.976314 0.638101 0.415178 0.045 Uiso 1 1 calc R U . . .
F1 F 0.23960(12) 0.15748(16) 0.94830(15) 0.0882(5) Uani 1 1 d . . . . .
N004 N 0.80920(15) 0.53726(14) 0.68065(13) 0.0372(3) Uani 1 1 d . . . . .
H004 H 0.769680 0.497746 0.639013 0.045 Uiso 1 1 calc R U . . .
C005 C 0.86509(17) 0.46334(18) 0.78170(15) 0.0347(4) Uani 1 1 d . . . . .
C006 C 0.82559(17) 0.68315(17) 0.65581(16) 0.0358(4) Uani 1 1 d . . . . .
C007 C 0.87544(17) 0.82632(17) 0.42153(17) 0.0370(4) Uani 1 1 d . . . . .
C008 C 0.84517(18) 0.30247(18) 0.84054(16) 0.0371(4) Uani 1 1 d . . . . .
C009 C 1.04297(17) 0.78168(18) 0.24210(16) 0.0367(4) Uani 1 1 d . . . . .
C00A C 0.68119(17) 0.26298(18) 0.86354(16) 0.0379(4) Uani 1 1 d . . . . .
C00B C 0.61614(18) 0.73597(17) 0.55379(16) 0.0378(4) Uani 1 1 d . . . . .
C00C C 0.76353(18) 0.79212(17) 0.55651(16) 0.0388(4) Uani 1 1 d . . . . .
C00D C 0.64259(19) 0.1469(2) 0.83329(18) 0.0462(4) Uani 1 1 d . . . . .
H00D H 0.717697 0.091210 0.792952 0.055 Uiso 1 1 calc R U . . .
C00E C 0.89398(19) 0.94949(19) 0.32219(19) 0.0478(5) Uani 1 1 d . . . . .
H00E H 0.846238 1.036758 0.327387 0.057 Uiso 1 1 calc R U . . .
C00F C 0.5978(2) 0.71950(19) 0.44107(17) 0.0459(4) Uani 1 1 d . . . . .
H00F H 0.677013 0.740771 0.364581 0.055 Uiso 1 1 calc R U . . .
C00G C 0.92361(19) 0.5640(2) 0.81584(17) 0.0454(4) Uani 1 1 d . . . . .
H00G H 0.971577 0.545840 0.879957 0.054 Uiso 1 1 calc R U . . .
C00H C 0.8992(2) 0.7009(2) 0.73747(18) 0.0470(5) Uani 1 1 d . . . . .
H00H H 0.928489 0.788002 0.741097 0.056 Uiso 1 1 calc R U . . .
C00I C 0.99792(19) 0.9213(2) 0.21058(19) 0.0492(5) Uani 1 1 d . . . . .
H00I H 1.030347 0.986799 0.129189 0.059 Uiso 1 1 calc R U . . .
C00J C 0.3486(2) 0.6426(2) 0.5506(2) 0.0504(5) Uani 1 1 d . . . . .
C00K C 0.8715(2) 0.2620(2) 0.97619(18) 0.0552(5) Uani 1 1 d . . . . .
H00A H 0.972906 0.283324 0.966188 0.083 Uiso 1 1 calc R U . . .
H00B H 0.853731 0.161345 1.016430 0.083 Uiso 1 1 calc R U . . .
H00C H 0.804243 0.316113 1.029945 0.083 Uiso 1 1 calc R U . . .
C00L C 0.3853(2) 0.1921(2) 0.9204(2) 0.0561(5) Uani 1 1 d . . . . .
C00M C 0.4643(2) 0.6721(2) 0.43916(19) 0.0524(5) Uani 1 1 d . . . . .
H00M H 0.454254 0.660668 0.362590 0.063 Uiso 1 1 calc R U . . .
C00N C 0.4934(2) 0.1107(2) 0.8617(2) 0.0564(5) Uani 1 1 d . . . . .
H00N H 0.468898 0.031986 0.840674 0.068 Uiso 1 1 calc R U . . .
C00O C 0.7283(2) 0.9330(2) 0.5990(2) 0.0576(5) Uani 1 1 d . . . . .
H00J H 0.819661 0.973505 0.594658 0.086 Uiso 1 1 calc R U . . .
H00K H 0.662903 0.912965 0.686702 0.086 Uiso 1 1 calc R U . . .
H00L H 0.680466 0.999958 0.541912 0.086 Uiso 1 1 calc R U . . .
C00P C 0.4946(2) 0.7025(2) 0.6659(2) 0.0573(5) Uani 1 1 d . . . . .
H00P H 0.503979 0.711026 0.743648 0.069 Uiso 1 1 calc R U . . .
C00Q C 0.3598(2) 0.6567(3) 0.6646(2) 0.0645(6) Uani 1 1 d . . . . .
H00Q H 0.279067 0.636145 0.740001 0.077 Uiso 1 1 calc R U . . .
C00R C 0.5658(2) 0.3432(2) 0.9226(2) 0.0641(6) Uani 1 1 d . . . . .
H00R H 0.588564 0.423038 0.943137 0.077 Uiso 1 1 calc R U . . .
C00S C 0.4175(2) 0.3080(3) 0.9519(3) 0.0728(7) Uani 1 1 d . . . . .
H00S H 0.341258 0.362544 0.992432 0.087 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'
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'
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
C007 N002 H002 124.6 . . ?
C007 N002 C009 110.83(13) . . ?
C009 N002 H002 124.6 . . ?
C005 N004 H004 124.7 . . ?
C006 N004 H004 124.7 . . ?
C006 N004 C005 110.64(13) . . ?
N004 C005 C008 121.97(14) . . ?
C00G C005 N004 106.13(15) . . ?
C00G C005 C008 131.71(15) . . ?
N004 C006 C00C 122.40(14) . . ?
C00H C006 N004 106.40(15) . . ?
C00H C006 C00C 131.17(15) . . ?
N002 C007 C00C 123.26(14) . . ?
C00E C007 N002 106.45(15) . . ?
C00E C007 C00C 129.79(15) . . ?
C005 C008 C00A 109.25(13) . . ?
C005 C008 C00K 108.73(14) . . ?
C009 C008 C005 111.88(13) 2_766 . ?
C009 C008 C00A 112.47(13) 2_766 . ?
C009 C008 C00K 107.56(13) 2_766 . ?
C00A C008 C00K 106.74(14) . . ?
N002 C009 C008 123.70(14) . 2_766 ?
C00I C009 N002 106.23(15) . . ?
C00I C009 C008 130.07(16) . 2_766 ?
C00D C00A C008 123.29(15) . . ?
C00D C00A C00R 117.24(16) . . ?
C00R C00A C008 119.41(16) . . ?
C00F C00B C00C 122.10(15) . . ?
C00F C00B C00P 117.11(16) . . ?
C00P C00B C00C 120.77(15) . . ?
C006 C00C C00B 109.91(13) . . ?
C006 C00C C00O 108.41(14) . . ?
C007 C00C C006 111.86(13) . . ?
C007 C00C C00B 110.40(13) . . ?
C007 C00C C00O 107.88(14) . . ?
C00B C00C C00O 108.27(14) . . ?
C00A C00D H00D 119.3 . . ?
C00A C00D C00N 121.48(18) . . ?
C00N C00D H00D 119.3 . . ?
C007 C00E H00E 126.0 . . ?
C007 C00E C00I 108.10(16) . . ?
C00I C00E H00E 126.0 . . ?
C00B C00F H00F 119.2 . . ?
C00B C00F C00M 121.61(17) . . ?
C00M C00F H00F 119.2 . . ?
C005 C00G H00G 125.7 . . ?
C005 C00G C00H 108.53(15) . . ?
C00H C00G H00G 125.7 . . ?
C006 C00H C00G 108.21(15) . . ?
C006 C00H H00H 125.9 . . ?
C00G C00H H00H 125.9 . . ?
C009 C00I C00E 108.39(16) . . ?
C009 C00I H00I 125.8 . . ?
C00E C00I H00I 125.8 . . ?
C00M C00J F2 118.54(18) . . ?
C00M C00J C00Q 122.07(18) . . ?
C00Q C00J F2 119.38(18) . . ?
C008 C00K H00A 109.5 . . ?
C008 C00K H00B 109.5 . . ?
C008 C00K H00C 109.5 . . ?
H00A C00K H00B 109.5 . . ?
H00A C00K H00C 109.5 . . ?
H00B C00K H00C 109.5 . . ?
C00N C00L F1 119.1(2) . . ?
C00N C00L C00S 121.99(18) . . ?
C00S C00L F1 118.89(19) . . ?
C00F C00M H00M 120.5 . . ?
C00J C00M C00F 119.04(18) . . ?
C00J C00M H00M 120.5 . . ?
C00D C00N H00N 120.6 . . ?
C00L C00N C00D 118.83(19) . . ?
C00L C00N H00N 120.6 . . ?
C00C C00O H00J 109.5 . . ?
C00C C00O H00K 109.5 . . ?
C00C C00O H00L 109.5 . . ?
H00J C00O H00K 109.5 . . ?
H00J C00O H00L 109.5 . . ?
H00K C00O H00L 109.5 . . ?
C00B C00P H00P 119.1 . . ?
C00Q C00P C00B 121.73(19) . . ?
C00Q C00P H00P 119.1 . . ?
C00J C00Q C00P 118.43(19) . . ?
C00J C00Q H00Q 120.8 . . ?
C00P C00Q H00Q 120.8 . . ?
C00A C00R H00R 119.1 . . ?
C00S C00R C00A 121.8(2) . . ?
C00S C00R H00R 119.1 . . ?
C00L C00S C00R 118.7(2) . . ?
C00L C00S H00S 120.7 . . ?
C00R C00S H00S 120.7 . . ?
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
F2 C00J 1.367(2) . ?
N002 H002 0.8600 . ?
N002 C007 1.371(2) . ?
N002 C009 1.377(2) . ?
F1 C00L 1.359(2) . ?
N004 H004 0.8600 . ?
N004 C005 1.382(2) . ?
N004 C006 1.380(2) . ?
C005 C008 1.520(2) . ?
C005 C00G 1.361(2) . ?
C006 C00C 1.523(2) . ?
C006 C00H 1.361(2) . ?
C007 C00C 1.517(2) . ?
C007 C00E 1.366(2) . ?
C008 C009 1.516(2) 2_766 ?
C008 C00A 1.549(2) . ?
C008 C00K 1.551(2) . ?
C009 C00I 1.364(2) . ?
C00A C00D 1.375(2) . ?
C00A C00R 1.383(2) . ?
C00B C00C 1.548(2) . ?
C00B C00F 1.381(2) . ?
C00B C00P 1.392(2) . ?
C00C C00O 1.549(2) . ?
C00D H00D 0.9300 . ?
C00D C00N 1.394(2) . ?
C00E H00E 0.9300 . ?
C00E C00I 1.408(3) . ?
C00F H00F 0.9300 . ?
C00F C00M 1.385(2) . ?
C00G H00G 0.9300 . ?
C00G C00H 1.414(3) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00J C00M 1.356(3) . ?
C00J C00Q 1.361(3) . ?
C00K H00A 0.9600 . ?
C00K H00B 0.9600 . ?
C00K H00C 0.9600 . ?
C00L C00N 1.349(3) . ?
C00L C00S 1.358(3) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O H00J 0.9600 . ?
C00O H00K 0.9600 . ?
C00O H00L 0.9600 . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.386(3) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00S 1.382(3) . ?
C00S H00S 0.9300 . ?
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
F2 C00J C00M C00F -179.28(16) . . . . ?
F2 C00J C00Q C00P 178.45(18) . . . . ?
N002 C007 C00C C006 38.8(2) . . . . ?
N002 C007 C00C C00B -83.93(18) . . . . ?
N002 C007 C00C C00O 157.94(16) . . . . ?
N002 C007 C00E C00I 0.4(2) . . . . ?
N002 C009 C00I C00E 0.1(2) . . . . ?
F1 C00L C00N C00D 179.97(17) . . . . ?
F1 C00L C00S C00R -179.6(2) . . . . ?
N004 C005 C008 C009 79.88(18) . . . 2_766 ?
N004 C005 C008 C00A -45.32(19) . . . . ?
N004 C005 C008 C00K -161.47(15) . . . . ?
N004 C005 C00G C00H 1.72(19) . . . . ?
N004 C006 C00C C007 -89.43(18) . . . . ?
N004 C006 C00C C00B 33.6(2) . . . . ?
N004 C006 C00C C00O 151.74(15) . . . . ?
N004 C006 C00H C00G -1.87(19) . . . . ?
C005 N004 C006 C00C -175.27(14) . . . . ?
C005 N004 C006 C00H 3.03(18) . . . . ?
C005 C008 C00A C00D 136.15(16) . . . . ?
C005 C008 C00A C00R -46.8(2) . . . . ?
C005 C00G C00H C006 0.1(2) . . . . ?
C006 N004 C005 C008 172.57(14) . . . . ?
C006 N004 C005 C00G -2.96(18) . . . . ?
C007 N002 C009 C008 179.09(14) . . . 2_766 ?
C007 N002 C009 C00I 0.20(18) . . . . ?
C007 C00E C00I C009 -0.3(2) . . . . ?
C008 C005 C00G C00H -173.21(16) . . . . ?
C008 C009 C00I C00E -178.75(16) 2_766 . . . ?
C008 C00A C00D C00N 176.64(16) . . . . ?
C008 C00A C00R C00S -176.4(2) . . . . ?
C009 N002 C007 C00C 172.22(14) . . . . ?
C009 N002 C007 C00E -0.38(18) . . . . ?
C009 C008 C00A C00D 11.3(2) 2_766 . . . ?
C009 C008 C00A C00R -171.68(17) 2_766 . . . ?
C00A C00D C00N C00L -0.1(3) . . . . ?
C00A C00R C00S C00L -0.7(4) . . . . ?
C00B C00F C00M C00J 0.7(3) . . . . ?
C00B C00P C00Q C00J 1.0(3) . . . . ?
C00C C006 C00H C00G 176.21(16) . . . . ?
C00C C007 C00E C00I -171.55(16) . . . . ?
C00C C00B C00F C00M -178.59(16) . . . . ?
C00C C00B C00P C00Q 177.75(18) . . . . ?
C00D C00A C00R C00S 0.8(3) . . . . ?
C00E C007 C00C C006 -150.45(18) . . . . ?
C00E C007 C00C C00B 86.8(2) . . . . ?
C00E C007 C00C C00O -31.3(2) . . . . ?
C00F C00B C00C C006 -122.79(17) . . . . ?
C00F C00B C00C C007 1.1(2) . . . . ?
C00F C00B C00C C00O 118.96(18) . . . . ?
C00F C00B C00P C00Q -1.0(3) . . . . ?
C00G C005 C008 C009 -105.9(2) . . . 2_766 ?
C00G C005 C008 C00A 128.93(18) . . . . ?
C00G C005 C008 C00K 12.8(2) . . . . ?
C00H C006 C00C C007 92.7(2) . . . . ?
C00H C006 C00C C00B -144.25(18) . . . . ?
C00H C006 C00C C00O -26.1(2) . . . . ?
C00K C008 C00A C00D -106.45(19) . . . . ?
C00K C008 C00A C00R 70.6(2) . . . . ?
C00M C00J C00Q C00P -0.1(3) . . . . ?
C00N C00L C00S C00R 0.1(4) . . . . ?
C00P C00B C00C C006 58.5(2) . . . . ?
C00P C00B C00C C007 -177.62(16) . . . . ?
C00P C00B C00C C00O -59.7(2) . . . . ?
C00P C00B C00F C00M 0.2(3) . . . . ?
C00Q C00J C00M C00F -0.7(3) . . . . ?
C00R C00A C00D C00N -0.5(3) . . . . ?
C00S C00L C00N C00D 0.2(3) . . . . ?
