#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:47:15 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223607 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/25/7232598.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_7232598
loop_
_publ_author_name
'Barton, Benita'
'de Jager, Lize'
'Hosten, Eric C.'
_publ_section_title
;
 Minor modifications afford improved host selectivities in xanthenyl-type
 host systems
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3000
_journal_paper_doi               10.1039/C9CE00265K
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C40 H32 N2 O2, C8 H10 O'
_chemical_formula_sum            'C48 H42 N2 O3'
_chemical_formula_weight         694.83
_chemical_melting_point          488.15
_chemical_name_common
N,N-bis(9-phenyl-9-xanthenyl)ethylenediamine:4-methylanisole
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-02-05 deposited with the CCDC.    2019-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.729(2)
_cell_angle_beta                 109.691(2)
_cell_angle_gamma                111.869(2)
_cell_formula_units_Z            1
_cell_length_a                   8.9125(5)
_cell_length_b                   9.0807(5)
_cell_length_c                   13.0222(6)
_cell_measurement_reflns_used    9647
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.65
_cell_volume                     909.28(9)
_computing_cell_refinement       'APEX2 v2011.4-1 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2011.4.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'PLATON (Spek, 2009) and MERCURY (Macrae, 2008)'
_computing_structure_refinement
'SHELXL-2018/3 (Sheldrick, 2015) and ShelXle (Hübschle, 2011)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24571
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.340
_diffrn_reflns_theta_min         2.448
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9451
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.134
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0416
_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)+(0.0509P)²+0.2132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1107
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3572
_reflns_number_total             4523
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00265k2.cif
_cod_data_source_block           ia081
_cod_depositor_comments
'Adding full bibliography for 7232597--7232602.cif.'
_cod_original_cell_volume        909.28(8)
_cod_database_code               7232598
_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   0.969
_shelx_estimated_absorpt_t_max   0.990
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
O1 O 0.91005(12) 0.52222(10) 0.13772(8) 0.0393(2) Uani 1 1 d . . . . .
N1 N 0.81104(12) 0.33978(11) 0.39103(7) 0.0230(2) Uani 1 1 d . . . . .
C1 C 0.73981(13) 0.30426(12) 0.26897(8) 0.0197(2) Uani 1 1 d . . . . .
C2 C 0.98017(14) 0.47591(13) 0.43915(8) 0.0244(2) Uani 1 1 d . . . . .
H2A H 0.978323 0.567919 0.399530 0.029 Uiso 1 1 calc R U . . .
H2B H 1.072028 0.445581 0.431313 0.029 Uiso 1 1 calc R U . . .
C11 C 0.86791(13) 0.28139(12) 0.22338(8) 0.0215(2) Uani 1 1 d . . . . .
C12 C 0.94533(14) 0.38900(13) 0.16354(9) 0.0269(2) Uani 1 1 d . . . . .
C13 C 1.06521(16) 0.36886(15) 0.12466(10) 0.0348(3) Uani 1 1 d . . . . .
H13 H 1.116174 0.443841 0.083366 0.042 Uiso 1 1 calc R U . . .
C14 C 1.10917(16) 0.23955(16) 0.14653(10) 0.0368(3) Uani 1 1 d . . . . .
H14 H 1.191291 0.225333 0.120579 0.044 Uiso 1 1 calc R U . . .
C15 C 1.03417(16) 0.13000(16) 0.20624(10) 0.0351(3) Uani 1 1 d . . . . .
H15 H 1.064523 0.040597 0.221249 0.042 Uiso 1 1 calc R U . . .
C16 C 0.91481(15) 0.15131(14) 0.24394(9) 0.0280(2) Uani 1 1 d . . . . .
H16 H 0.863659 0.075575 0.284766 0.034 Uiso 1 1 calc R U . . .
C21 C 0.69597(13) 0.44342(12) 0.22441(8) 0.0228(2) Uani 1 1 d . . . . .
C22 C 0.78141(15) 0.54265(13) 0.16444(9) 0.0288(2) Uani 1 1 d . . . . .
C23 C 0.74331(19) 0.67267(15) 0.12720(11) 0.0407(3) Uani 1 1 d . . . . .
H23 H 0.804861 0.740086 0.086928 0.049 Uiso 1 1 calc R U . . .
C24 C 0.61609(19) 0.70237(16) 0.14924(11) 0.0422(3) Uani 1 1 d . . . . .
H24 H 0.590258 0.791371 0.124899 0.051 Uiso 1 1 calc R U . . .
C25 C 0.52545(17) 0.60274(15) 0.20689(11) 0.0387(3) Uani 1 1 d . . . . .
H25 H 0.435766 0.621925 0.220806 0.046 Uiso 1 1 calc R U . . .
C26 C 0.56571(15) 0.47538(14) 0.24414(10) 0.0307(3) Uani 1 1 d . . . . .
H26 H 0.503366 0.408051 0.284063 0.037 Uiso 1 1 calc R U . . .
C31 C 0.57250(13) 0.14993(12) 0.23032(8) 0.0213(2) Uani 1 1 d . . . . .
C32 C 0.47824(15) 0.10260(14) 0.11728(9) 0.0298(3) Uani 1 1 d . . . . .
H32 H 0.518703 0.166376 0.067237 0.036 Uiso 1 1 calc R U . . .
C33 C 0.32691(16) -0.03538(15) 0.07639(10) 0.0353(3) Uani 1 1 d . . . . .
H33 H 0.263853 -0.065039 -0.000996 0.042 Uiso 1 1 calc R U . . .
C34 C 0.26758(16) -0.12999(14) 0.14821(11) 0.0348(3) Uani 1 1 d . . . . .
H34 H 0.163995 -0.225170 0.120601 0.042 Uiso 1 1 calc R U . . .
C35 C 0.35970(16) -0.08522(15) 0.25993(11) 0.0358(3) Uani 1 1 d . . . . .
H35 H 0.319626 -0.150306 0.309558 0.043 Uiso 1 1 calc R U . . .
C36 C 0.51133(15) 0.05465(14) 0.30127(10) 0.0294(2) Uani 1 1 d . . . . .
H36 H 0.573021 0.084646 0.378774 0.035 Uiso 1 1 calc R U . . .
H1 H 0.8233(18) 0.2528(17) 0.4175(12) 0.036(4) Uiso 1 1 d . . . . .
O4 O 0.3278(9) 0.1330(7) 0.4703(5) 0.0439(10) Uani 0.5 1 d . . P A -1
C41 C 0.1652(11) 0.0651(9) 0.4828(7) 0.0368(12) Uani 0.5 1 d G . P A -1
C42 C 0.0595(12) -0.0923(9) 0.4308(7) 0.0398(12) Uani 0.5 1 d G . P A -1
H42 H 0.097218 -0.147473 0.388994 0.048 Uiso 0.5 1 calc R U P A -1
C43 C -0.1015(11) -0.1691(9) 0.4401(7) 0.0383(12) Uani 0.5 1 d G . P A -1
H43 H -0.173748 -0.276766 0.404568 0.046 Uiso 0.5 1 calc R U P A -1
C44 C -0.1567(11) -0.0885(8) 0.5013(7) 0.0326(11) Uani 0.5 1 d G . P A -1
C45 C -0.0510(10) 0.0690(8) 0.5532(6) 0.0342(10) Uani 0.5 1 d G . P A -1
H45 H -0.088762 0.124100 0.595041 0.041 Uiso 0.5 1 calc R U P A -1
C46 C 0.1099(11) 0.1458(8) 0.5440(6) 0.0335(11) Uani 0.5 1 d G . P A -1
H46 H 0.182204 0.253395 0.579467 0.040 Uiso 0.5 1 calc R U P A -1
C47 C 0.4228(5) 0.3005(4) 0.4986(3) 0.0535(8) Uani 0.5 1 d . . P A -1
H47A H 0.347318 0.355079 0.462400 0.080 Uiso 0.5 1 calc R U P A -1
H47B H 0.521512 0.331969 0.474160 0.080 Uiso 0.5 1 calc R U P A -1
H47C H 0.465695 0.331162 0.578860 0.080 Uiso 0.5 1 calc R U P A -1
C48 C -0.3249(13) -0.1734(11) 0.5144(8) 0.0490(16) Uani 0.5 1 d . . P A -1
H48A H -0.310913 -0.242364 0.571058 0.073 Uiso 0.5 1 calc R U P A -1
H48B H -0.411660 -0.239527 0.444017 0.073 Uiso 0.5 1 calc R U P A -1
H48C H -0.363550 -0.094687 0.536697 0.073 Uiso 0.5 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C22 O1 C12 118.62(9) . .
C2 N1 C1 114.80(8) . .
C2 N1 H1 107.7(9) . .
C1 N1 H1 108.4(9) . .
N1 C1 C21 108.22(8) . .
N1 C1 C11 112.17(8) . .
C21 C1 C11 109.57(8) . .
N1 C1 C31 109.31(8) . .
C21 C1 C31 108.91(8) . .
C11 C1 C31 108.62(8) . .
N1 C2 C2 109.65(11) . 2_766
N1 C2 H2A 109.7 . .
C2 C2 H2A 109.7 2_766 .
N1 C2 H2B 109.7 . .
C2 C2 H2B 109.7 2_766 .
H2A C2 H2B 108.2 . .
C12 C11 C16 117.48(10) . .
C12 C11 C1 122.27(9) . .
C16 C11 C1 120.23(9) . .
O1 C12 C11 123.13(10) . .
O1 C12 C13 115.15(10) . .
C11 C12 C13 121.72(11) . .
C14 C13 C12 119.43(11) . .
C14 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
C13 C14 C15 120.21(11) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C16 C15 C14 119.68(11) . .
C16 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
C15 C16 C11 121.48(11) . .
C15 C16 H16 119.3 . .
C11 C16 H16 119.3 . .
C22 C21 C26 117.39(10) . .
C22 C21 C1 122.55(10) . .
C26 C21 C1 120.06(10) . .
O1 C22 C21 123.09(10) . .
O1 C22 C23 115.13(11) . .
C21 C22 C23 121.79(11) . .
C24 C23 C22 119.44(12) . .
C24 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
C23 C24 C25 120.06(12) . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C26 C25 C24 119.84(12) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
C25 C26 C21 121.45(12) . .
C25 C26 H26 119.3 . .
C21 C26 H26 119.3 . .
C36 C31 C32 118.18(10) . .
C36 C31 C1 123.72(9) . .
C32 C31 C1 118.10(9) . .
C33 C32 C31 121.33(11) . .
C33 C32 H32 119.3 . .
C31 C32 H32 119.3 . .
C34 C33 C32 119.91(11) . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C35 C34 C33 119.40(11) . .
C35 C34 H34 120.3 . .
C33 C34 H34 120.3 . .
C34 C35 C36 120.73(11) . .
C34 C35 H35 119.6 . .
C36 C35 H35 119.6 . .
C31 C36 C35 120.45(11) . .
C31 C36 H36 119.8 . .
C35 C36 H36 119.8 . .
C47 O4 C41 118.7(4) . .
C42 C41 C46 120.0 . .
C42 C41 O4 116.2(3) . .
C46 C41 O4 123.8(3) . .
C43 C42 C41 120.0 . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
C42 C43 C44 120.0 . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C45 C44 C43 120.0 . .
C45 C44 C48 120.4(3) . .
C43 C44 C48 119.5(3) . .
C44 C45 C46 120.0 . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C45 C46 C41 120.0 . .
C45 C46 H46 120.0 . .
C41 C46 H46 120.0 . .
O4 C47 H47A 109.5 . .
O4 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
O4 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C44 C48 H48A 109.5 . .
C44 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C44 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C22 1.3769(14) .
O1 C12 1.3776(14) .
N1 C2 1.4658(14) .
N1 C1 1.4792(12) .
N1 H1 0.895(14) .
C1 C21 1.5231(14) .
C1 C11 1.5261(14) .
C1 C31 1.5363(14) .
C2 C2 1.522(2) 2_766
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C11 C12 1.3848(15) .
C11 C16 1.3936(15) .
C12 C13 1.3926(16) .
C13 C14 1.3745(19) .
C13 H13 0.9500 .
C14 C15 1.3840(19) .
C14 H14 0.9500 .
C15 C16 1.3831(16) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C21 C22 1.3817(16) .
C21 C26 1.3958(15) .
C22 C23 1.3953(17) .
C23 C24 1.373(2) .
C23 H23 0.9500 .
C24 C25 1.384(2) .
C24 H24 0.9500 .
C25 C26 1.3812(17) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C31 C36 1.3813(15) .
C31 C32 1.3925(15) .
C32 C33 1.3830(16) .
C32 H32 0.9500 .
C33 C34 1.3813(19) .
C33 H33 0.9500 .
C34 C35 1.3738(18) .
C34 H34 0.9500 .
C35 C36 1.3939(16) .
C35 H35 0.9500 .
C36 H36 0.9500 .
O4 C47 1.408(6) .
O4 C41 1.415(11) .
C41 C42 1.3900 .
C41 C46 1.3900 .
C42 C43 1.3900 .
C42 H42 0.9500 .
C43 C44 1.3900 .
C43 H43 0.9500 .
C44 C45 1.3900 .
C44 C48 1.478(14) .
C45 C46 1.3900 .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 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_publ_flag
C36 H36 N1 0.95 2.45 2.8057(14) 102 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_4
C2 N1 C1 C21 -67.11(11) .
C2 N1 C1 C11 53.88(11) .
C2 N1 C1 C31 174.42(8) .
C1 N1 C2 C2 167.21(11) 2_766
N1 C1 C11 C12 -112.20(11) .
C21 C1 C11 C12 8.00(13) .
C31 C1 C11 C12 126.86(10) .
N1 C1 C11 C16 65.96(12) .
C21 C1 C11 C16 -173.84(9) .
C31 C1 C11 C16 -54.98(12) .
C22 O1 C12 C11 -5.59(16) .
C22 O1 C12 C13 174.18(10) .
C16 C11 C12 O1 179.97(10) .
C1 C11 C12 O1 -1.82(16) .
C16 C11 C12 C13 0.22(16) .
C1 C11 C12 C13 178.43(10) .
O1 C12 C13 C14 179.83(11) .
C11 C12 C13 C14 -0.39(18) .
C12 C13 C14 C15 0.31(18) .
C13 C14 C15 C16 -0.07(19) .
C14 C15 C16 C11 -0.11(18) .
C12 C11 C16 C15 0.03(16) .
C1 C11 C16 C15 -178.21(10) .
N1 C1 C21 C22 114.70(11) .
C11 C1 C21 C22 -7.88(13) .
C31 C1 C21 C22 -126.57(10) .
N1 C1 C21 C26 -64.94(12) .
C11 C1 C21 C26 172.48(9) .
C31 C1 C21 C26 53.79(12) .
C12 O1 C22 C21 5.74(17) .
C12 O1 C22 C23 -174.73(11) .
C26 C21 C22 O1 -178.81(10) .
C1 C21 C22 O1 1.54(17) .
C26 C21 C22 C23 1.69(17) .
C1 C21 C22 C23 -177.96(10) .
O1 C22 C23 C24 179.63(11) .
C21 C22 C23 C24 -0.83(19) .
C22 C23 C24 C25 -0.7(2) .
C23 C24 C25 C26 1.3(2) .
C24 C25 C26 C21 -0.42(19) .
C22 C21 C26 C25 -1.06(16) .
C1 C21 C26 C25 178.59(10) .
N1 C1 C31 C36 -5.45(14) .
C21 C1 C31 C36 -123.49(11) .
C11 C1 C31 C36 117.23(11) .
N1 C1 C31 C32 175.27(9) .
C21 C1 C31 C32 57.22(12) .
C11 C1 C31 C32 -62.06(12) .
C36 C31 C32 C33 0.33(17) .
C1 C31 C32 C33 179.65(10) .
C31 C32 C33 C34 -0.63(19) .
C32 C33 C34 C35 0.29(19) .
C33 C34 C35 C36 0.34(19) .
C32 C31 C36 C35 0.30(17) .
C1 C31 C36 C35 -178.99(10) .
C34 C35 C36 C31 -0.64(19) .
C47 O4 C41 C42 165.7(4) .
C47 O4 C41 C46 -15.3(9) .
C46 C41 C42 C43 0.0 .
O4 C41 C42 C43 179.1(6) .
C41 C42 C43 C44 0.0 .
C42 C43 C44 C45 0.0 .
C42 C43 C44 C48 -177.5(6) .
C43 C44 C45 C46 0.0 .
C48 C44 C45 C46 177.5(6) .
C44 C45 C46 C41 0.0 .
C42 C41 C46 C45 0.0 .
O4 C41 C46 C45 -179.0(6) .
