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#$Date: 2016-03-24 01:36:23 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179538 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/07/4500779.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_4500779
loop_
_publ_author_name
'Holden, Daniel L.'
'Goulding, Helen V.'
'Bacsa, John'
'Berry, Neil G.'
'Greeves, Nicholas'
'Stephenson, Richard A.'
'Harrington, Ross W.'
'Clegg, William'
'Fogg, Andrew M.'
_publ_section_title
;
 Unusual Hybrid Materials Prepared by the Oxidation of a Ketone
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3013
_journal_paper_doi               10.1021/cg200286t
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C29 H24 O6 Zn'
_chemical_formula_sum            'C29 H24 O6 Zn'
_chemical_formula_weight         533.85
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.773(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   52.27(3)
_cell_length_b                   5.618(3)
_cell_length_c                   8.091(4)
_cell_measurement_reflns_used    1973
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.23
_cell_measurement_theta_min      2.27
_cell_volume                     2368(2)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Crystal Logic diffractometer and Rigaku Saturn 724+ detector'
_diffrn_measurement_method       'thick-slice ω scans'
_diffrn_radiation_monochromator  'Silicon double crystal'
_diffrn_radiation_source         'Diamond beamline I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_sigmaI/netI    0.1116
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8703
_diffrn_reflns_theta_full        24.22
_diffrn_reflns_theta_max         24.22
_diffrn_reflns_theta_min         1.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         3885
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0311P)²+4.0010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                2671
_reflns_number_total             3885
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg200286t_si_002.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4500779
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn Zn 0.54467(2) 0.45499(13) 0.65249(7) 0.0415(3) Uani 1 1 d .
O1 O 0.51249(12) 0.6451(10) 0.6786(8) 0.0461(16) Uani 1 1 d .
O2 O 0.53680(9) 0.6072(8) 0.9114(7) 0.0446(14) Uani 1 1 d .
O3 O 0.46118(11) 0.4852(10) 0.8769(9) 0.0689(19) Uani 1 1 d .
O4 O 0.58120(11) 0.5249(10) 0.6658(7) 0.0489(16) Uani 1 1 d .
O5 O 0.57228(11) 0.8717(9) 0.5332(7) 0.0453(14) Uani 1 1 d .
O6 O 0.54520(11) 0.1232(9) 0.7399(7) 0.0446(14) Uani 1 1 d D
H6A H 0.5515(12) 0.025(11) 0.676(8) 0.054 Uiso 1 1 d D
H6B H 0.5544(14) 0.107(13) 0.830(6) 0.054 Uiso 1 1 d D
C1 C 0.51646(16) 0.6874(12) 0.8362(11) 0.041(2) Uani 1 1 d .
C2 C 0.49800(15) 0.8371(13) 0.9202(10) 0.043(2) Uani 1 1 d .
H2A H 0.5064 0.9910 0.9497 0.051 Uiso 1 1 calc R
H2B H 0.4945 0.7577 1.0251 0.051 Uiso 1 1 calc R
C3 C 0.47226(19) 0.8891(17) 0.8220(13) 0.048(3) Uani 1 1 d .
H3A H 0.4637 1.0222 0.8758 0.058 Uiso 1 1 calc R
H3B H 0.4755 0.9410 0.7087 0.058 Uiso 1 1 calc R
C4 C 0.45422(17) 0.6763(14) 0.8093(11) 0.045(2) Uani 1 1 d .
C5 C 0.42762(16) 0.7085(13) 0.7378(12) 0.043(2) Uani 1 1 d .
C6 C 0.41904(18) 0.9020(13) 0.6429(11) 0.052(2) Uani 1 1 d .
H6 H 0.4307 1.0277 0.6249 0.062 Uiso 1 1 calc R
C7 C 0.39417(18) 0.9174(14) 0.5739(11) 0.053(2) Uani 1 1 d .
H7 H 0.3890 1.0553 0.5118 0.063 Uiso 1 1 calc R
C8 C 0.37601(15) 0.7366(13) 0.5918(10) 0.0396(19) Uani 1 1 d .
C9 C 0.38451(17) 0.5446(15) 0.6862(12) 0.056(2) Uani 1 1 d .
H9 H 0.3728 0.4192 0.7037 0.068 Uiso 1 1 calc R
C10 C 0.40958(18) 0.5276(15) 0.7570(12) 0.058(2) Uani 1 1 d .
H10 H 0.4146 0.3903 0.8200 0.069 Uiso 1 1 calc R
C11 C 0.34899(17) 0.7519(13) 0.5158(12) 0.050(2) Uani 1 1 d .
C12 C 0.34089(16) 0.9255(15) 0.4042(12) 0.054(2) Uani 1 1 d .
H12 H 0.3527 1.0436 0.3752 0.065 Uiso 1 1 calc R
C13 C 0.31566(18) 0.9332(16) 0.3322(12) 0.061(2) Uani 1 1 d .
H13 H 0.3105 1.0537 0.2540 0.074 Uiso 1 1 calc R
C14 C 0.2984(2) 0.7650(19) 0.3754(15) 0.060(3) Uani 1 1 d .
H14 H 0.2812 0.7703 0.3274 0.072 Uiso 1 1 calc R
C15 C 0.30564(19) 0.5918(16) 0.4854(14) 0.067(3) Uani 1 1 d .
H15 H 0.2935 0.4758 0.5140 0.081 Uiso 1 1 calc R
C16 C 0.33061(16) 0.5832(14) 0.5563(11) 0.050(2) Uani 1 1 d .
H16 H 0.3355 0.4611 0.6339 0.060 Uiso 1 1 calc R
C17 C 0.58768(16) 0.7088(14) 0.5846(10) 0.037(2) Uani 1 1 d .
C18 C 0.61568(16) 0.7281(13) 0.5491(10) 0.0381(19) Uani 1 1 d .
C19 C 0.63262(15) 0.5466(15) 0.5985(11) 0.051(2) Uani 1 1 d .
H19 H 0.6268 0.4135 0.6574 0.061 Uiso 1 1 calc R
C20 C 0.65825(17) 0.5599(15) 0.5615(11) 0.054(2) Uani 1 1 d .
H20 H 0.6698 0.4373 0.5992 0.065 Uiso 1 1 calc R
C21 C 0.66725(17) 0.7495(13) 0.4704(11) 0.042(2) Uani 1 1 d .
C22 C 0.64984(18) 0.9288(13) 0.4221(11) 0.052(2) Uani 1 1 d .
H22 H 0.6555 1.0613 0.3617 0.062 Uiso 1 1 calc R
C23 C 0.6245(2) 0.9183(18) 0.4601(13) 0.053(3) Uani 1 1 d .
H23 H 0.6131 1.0429 0.4248 0.064 Uiso 1 1 calc R
C24 C 0.69487(15) 0.7535(13) 0.4254(11) 0.043(2) Uani 1 1 d .
C25 C 0.71213(16) 0.5835(14) 0.4833(13) 0.057(2) Uani 1 1 d .
H25 H 0.7065 0.4605 0.5522 0.069 Uiso 1 1 calc R
C26 C 0.73726(17) 0.5843(15) 0.4456(12) 0.056(2) Uani 1 1 d .
H26 H 0.7489 0.4672 0.4912 0.068 Uiso 1 1 calc R
C27 C 0.74547(17) 0.7585(15) 0.3397(12) 0.053(2) Uani 1 1 d .
H27 H 0.7626 0.7591 0.3092 0.063 Uiso 1 1 calc R
C28 C 0.72851(18) 0.9279(17) 0.2806(13) 0.065(3) Uani 1 1 d .
H28 H 0.7340 1.0487 0.2094 0.078 Uiso 1 1 calc R
C29 C 0.70331(16) 0.9271(16) 0.3226(12) 0.058(2) Uani 1 1 d .
H29 H 0.6918 1.0473 0.2801 0.070 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2774 1.3615 '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
O1 Zn O2 60.1(2) . .
O1 Zn O2 95.1(2) . 2_564
O1 Zn O4 135.3(2) . .
O1 Zn O6 116.4(2) . .
O2 Zn O2 155.2(2) . 2_564
O2 Zn O4 97.0(2) . .
O2 Zn O4 102.2(2) 2_564 .
O2 Zn O6 91.3(2) . .
O2 Zn O6 100.3(2) 2_564 .
O4 Zn O6 100.6(2) . .
Zn O1 C1 97.6(5) . .
Zn O2 Zn 141.1(2) . 2_565
Zn O2 C1 84.4(5) . .
Zn O2 C1 129.2(5) 2_565 .
Zn O4 C17 115.7(5) . .
Zn O6 H6A 113(6) . .
Zn O6 H6B 113(5) . .
H6A O6 H6B 104(8) . .
O1 C1 O2 117.9(7) . .
O1 C1 C2 119.7(8) . .
O2 C1 C2 122.3(8) . .
C1 C2 H2A 108.2 . .
C1 C2 H2B 108.2 . .
C1 C2 C3 116.5(7) . .
H2A C2 H2B 107.3 . .
H2A C2 C3 108.2 . .
H2B C2 C3 108.2 . .
C2 C3 H3A 108.9 . .
C2 C3 H3B 108.9 . .
C2 C3 C4 113.4(8) . .
H3A C3 H3B 107.7 . .
H3A C3 C4 108.9 . .
H3B C3 C4 108.9 . .
O3 C4 C3 119.4(8) . .
O3 C4 C5 120.7(7) . .
C3 C4 C5 119.3(7) . .
C4 C5 C6 124.5(7) . .
C4 C5 C10 119.3(8) . .
C6 C5 C10 116.1(8) . .
C5 C6 H6 119.1 . .
C5 C6 C7 121.8(8) . .
H6 C6 C7 119.1 . .
C6 C7 H7 118.8 . .
C6 C7 C8 122.5(8) . .
H7 C7 C8 118.8 . .
C7 C8 C9 115.8(8) . .
C7 C8 C11 122.6(7) . .
C9 C8 C11 121.6(7) . .
C8 C9 H9 118.9 . .
C8 C9 C10 122.2(8) . .
H9 C9 C10 118.9 . .
C5 C10 C9 121.6(8) . .
C5 C10 H10 119.2 . .
C9 C10 H10 119.2 . .
C8 C11 C12 122.7(8) . .
C8 C11 C16 120.4(8) . .
C12 C11 C16 116.9(8) . .
C11 C12 H12 119.1 . .
C11 C12 C13 121.7(8) . .
H12 C12 C13 119.1 . .
C12 C13 H13 120.3 . .
C12 C13 C14 119.3(9) . .
H13 C13 C14 120.3 . .
C13 C14 H14 119.7 . .
C13 C14 C15 120.7(10) . .
H14 C14 C15 119.7 . .
C14 C15 H15 119.9 . .
C14 C15 C16 120.1(9) . .
H15 C15 C16 119.9 . .
C11 C16 C15 121.3(8) . .
C11 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
O4 C17 O5 124.2(8) . .
O4 C17 C18 117.0(7) . .
O5 C17 C18 118.8(7) . .
C17 C18 C19 119.7(7) . .
C17 C18 C23 121.4(8) . .
C19 C18 C23 118.9(9) . .
C18 C19 H19 120.0 . .
C18 C19 C20 119.9(8) . .
H19 C19 C20 120.0 . .
C19 C20 H20 119.2 . .
C19 C20 C21 121.6(8) . .
H20 C20 C21 119.2 . .
C20 C21 C22 117.3(8) . .
C20 C21 C24 120.4(7) . .
C22 C21 C24 122.3(7) . .
C21 C22 H22 119.3 . .
C21 C22 C23 121.4(8) . .
H22 C22 C23 119.3 . .
C18 C23 C22 120.9(9) . .
C18 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
C21 C24 C25 121.3(7) . .
C21 C24 C29 120.9(7) . .
C25 C24 C29 117.7(8) . .
C24 C25 H25 118.8 . .
C24 C25 C26 122.5(8) . .
H25 C25 C26 118.8 . .
C25 C26 H26 120.4 . .
C25 C26 C27 119.3(8) . .
H26 C26 C27 120.4 . .
C26 C27 H27 120.5 . .
C26 C27 C28 118.9(9) . .
H27 C27 C28 120.5 . .
C27 C28 H28 119.5 . .
C27 C28 C29 121.1(9) . .
H28 C28 C29 119.5 . .
C24 C29 C28 120.5(8) . .
C24 C29 H29 119.7 . .
C28 C29 H29 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn O1 2.018(6) .
Zn O2 2.331(6) .
Zn O2 1.991(6) 2_564
Zn O4 1.943(6) .
Zn O6 1.993(6) .
O1 C1 1.297(10) .
O2 Zn 1.991(6) 2_565
O2 C1 1.263(9) .
O3 C4 1.245(9) .
O4 C17 1.285(9) .
O5 C17 1.266(9) .
O6 H6A 0.840(10) .
O6 H6B 0.843(10) .
C1 C2 1.486(11) .
C2 H2A 0.990 .
C2 H2B 0.990 .
C2 C3 1.533(12) .
C3 H3A 0.990 .
C3 H3B 0.990 .
C3 C4 1.521(12) .
C4 C5 1.472(12) .
C5 C6 1.384(11) .
C5 C10 1.404(11) .
C6 H6 0.950 .
C6 C7 1.374(11) .
C7 H7 0.950 .
C7 C8 1.406(11) .
C8 C9 1.374(11) .
C8 C11 1.495(11) .
C9 H9 0.950 .
C9 C10 1.389(12) .
C10 H10 0.950 .
C11 C12 1.372(11) .
C11 C16 1.407(11) .
C12 H12 0.950 .
C12 C13 1.397(11) .
C13 H13 0.950 .
C13 C14 1.371(13) .
C14 H14 0.950 .
C14 C15 1.351(14) .
C15 H15 0.950 .
C15 C16 1.382(12) .
C16 H16 0.950 .
C17 C18 1.519(11) .
C18 C19 1.387(11) .
C18 C23 1.389(12) .
C19 H19 0.950 .
C19 C20 1.399(11) .
C20 H20 0.950 .
C20 C21 1.399(11) .
C21 C22 1.392(11) .
C21 C24 1.518(11) .
C22 H22 0.950 .
C22 C23 1.384(13) .
C23 H23 0.950 .
C24 C25 1.369(10) .
C24 C29 1.378(12) .
C25 H25 0.950 .
C25 C26 1.373(12) .
C26 H26 0.950 .
C26 C27 1.392(12) .
C27 H27 0.950 .
C27 C28 1.360(12) .
C28 H28 0.950 .
C28 C29 1.387(12) .
C29 H29 0.950 .
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
O6 H6A O5 0.840(10) 1.86(2) 2.682(8) 165(7) 1_545
O6 H6B O5 0.843(10) 1.83(2) 2.660(8) 169(8) 2_565
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_4
O2 Zn O1 C1 -0.3(4) . .
O2 Zn O1 C1 179.0(4) 2_564 .
O4 Zn O1 C1 -67.9(6) . .
O6 Zn O1 C1 74.8(5) . .
O1 Zn O2 Zn 153.2(5) . 2_565
O1 Zn O2 C1 0.3(4) . .
O2 Zn O2 Zn 151.5(3) 2_564 2_565
O2 Zn O2 C1 -1.3(5) 2_564 .
O4 Zn O2 Zn -67.7(4) . 2_565
O4 Zn O2 C1 139.4(4) . .
O6 Zn O2 Zn 33.1(4) . 2_565
O6 Zn O2 C1 -119.7(4) . .
O1 Zn O4 C17 -48.2(7) . .
O2 Zn O4 C17 -102.0(6) . .
O2 Zn O4 C17 62.3(6) 2_564 .
O6 Zn O4 C17 165.4(6) . .
Zn O2 C1 O1 -0.5(6) . .
Zn O2 C1 O1 -158.8(5) 2_565 .
Zn O2 C1 C2 -177.2(7) . .
Zn O2 C1 C2 24.4(10) 2_565 .
Zn O1 C1 O2 0.6(7) . .
Zn O1 C1 C2 177.4(6) . .
O1 C1 C2 C3 12.6(11) . .
O2 C1 C2 C3 -170.7(7) . .
C1 C2 C3 C4 73.7(10) . .
C2 C3 C4 O3 0.4(13) . .
C2 C3 C4 C5 172.0(8) . .
O3 C4 C5 C6 -171.6(9) . .
O3 C4 C5 C10 4.7(13) . .
C3 C4 C5 C6 16.9(14) . .
C3 C4 C5 C10 -166.9(8) . .
C4 C5 C6 C7 177.4(8) . .
C10 C5 C6 C7 1.0(13) . .
C5 C6 C7 C8 -1.4(14) . .
C6 C7 C8 C9 1.5(13) . .
C6 C7 C8 C11 -179.5(8) . .
C7 C8 C9 C10 -1.2(13) . .
C11 C8 C9 C10 179.8(8) . .
C8 C9 C10 C5 0.9(14) . .
C4 C5 C10 C9 -177.3(9) . .
C6 C5 C10 C9 -0.8(13) . .
C7 C8 C11 C12 9.6(13) . .
C7 C8 C11 C16 -171.0(8) . .
C9 C8 C11 C12 -171.5(9) . .
C9 C8 C11 C16 8.0(12) . .
C8 C11 C12 C13 178.6(8) . .
C16 C11 C12 C13 -0.9(13) . .
C11 C12 C13 C14 0.9(14) . .
C12 C13 C14 C15 -0.6(16) . .
C13 C14 C15 C16 0.3(17) . .
C14 C15 C16 C11 -0.3(15) . .
C8 C11 C16 C15 -178.9(8) . .
C12 C11 C16 C15 0.6(13) . .
Zn O4 C17 O5 17.6(11) . .
Zn O4 C17 C18 -162.3(5) . .
O4 C17 C18 C19 2.5(11) . .
O4 C17 C18 C23 179.1(8) . .
O5 C17 C18 C19 -177.4(7) . .
O5 C17 C18 C23 -0.8(12) . .
C17 C18 C19 C20 178.0(8) . .
C23 C18 C19 C20 1.3(13) . .
C18 C19 C20 C21 -2.1(14) . .
C19 C20 C21 C22 1.9(13) . .
C19 C20 C21 C24 -177.2(8) . .
C20 C21 C22 C23 -1.1(13) . .
C24 C21 C22 C23 178.0(9) . .
C21 C22 C23 C18 0.4(14) . .
C17 C18 C23 C22 -177.1(8) . .
C19 C18 C23 C22 -0.5(14) . .
C20 C21 C24 C25 -5.3(13) . .
C20 C21 C24 C29 173.8(8) . .
C22 C21 C24 C25 175.6(8) . .
C22 C21 C24 C29 -5.3(13) . .
C21 C24 C25 C26 -179.4(8) . .
C29 C24 C25 C26 1.5(14) . .
C24 C25 C26 C27 -2.4(15) . .
C25 C26 C27 C28 2.0(14) . .
C26 C27 C28 C29 -0.8(15) . .
C21 C24 C29 C28 -179.3(8) . .
C25 C24 C29 C28 -0.2(14) . .
C27 C28 C29 C24 -0.1(15) . .
