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#$Date: 2019-11-23 12:00:23 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233203 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/86/4348633.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_4348633
loop_
_publ_author_name
'Yamashita, Ken-Ichi'
'Sakata, Naoya'
'Ogawa, Takuji'
_publ_section_title
;
 Systematic Structural Elucidation for the Protonated Form of Rare Earth
 Bis(porphyrinato) Double-Decker Complexes: Direct Structural Evidence of
 the Location of the Attached Proton.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8935
_journal_page_last               8942
_journal_paper_doi               10.1021/acs.inorgchem.6b01442
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C100 H68 N8 Tb'
_chemical_formula_weight         1540.54
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.889(4)
_cell_length_b                   21.890(4)
_cell_length_c                   30.550(6)
_cell_measurement_reflns_used    20570
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.01
_cell_volume                     14638(5)
_computing_cell_refinement       'Rigaku RAPID AUTO'
_computing_data_collection       'Rigaku RAPID AUTO'
_computing_data_reduction        'Rigaku RAPID AUTO'
_computing_molecular_graphics    'Bruker XSHELL'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku VariMax RAPID FR-E'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            34895
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.017
_diffrn_source                   'Rotating anode X-ray tube'
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7370
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       block
_exptl_crystal_F_000             6312
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4205
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0617
_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)+(0.0484P)²+24.8880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1206
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3548
_reflns_number_total             4205
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b01442_si_002.cif
_cod_data_source_block           Tbbenzene
_cod_original_cell_volume        14639(5)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4348633
_shelx_shelxl_version_number     2014/7
_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   0.904
_shelx_estimated_absorpt_t_max   0.951
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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
Tb1 Tb 0.6250 0.1250 0.6250 0.04744(15) Uani 1 4 d S T P . .
N1 N 0.71402(12) 0.15231(12) 0.67384(9) 0.0370(6) Uani 1 1 d . . . . .
N2 N 0.59639(13) 0.21511(12) 0.67314(10) 0.0422(7) Uani 1 1 d . . . . .
C1 C 0.76290(16) 0.11441(14) 0.68210(11) 0.0388(8) Uani 1 1 d . . . . .
C2 C 0.81268(16) 0.14892(16) 0.70043(13) 0.0474(9) Uani 1 1 d . . . . .
H2 H 0.8514 0.1335 0.7090 0.057 Uiso 1 1 calc R U . . .
C3 C 0.79372(16) 0.20721(17) 0.70306(13) 0.0491(9) Uani 1 1 d . . . . .
H3 H 0.8166 0.2407 0.7140 0.059 Uiso 1 1 calc R U . . .
C4 C 0.73257(15) 0.20957(15) 0.68625(11) 0.0393(8) Uani 1 1 d . . . . .
C5 C 0.69709(16) 0.26293(15) 0.68594(12) 0.0422(8) Uani 1 1 d . . . . .
C6 C 0.63434(16) 0.26512(16) 0.67895(12) 0.0433(8) Uani 1 1 d . . . . .
C7 C 0.59730(18) 0.31887(16) 0.68019(13) 0.0479(9) Uani 1 1 d . . . . .
H7 H 0.6118 0.3596 0.6826 0.057 Uiso 1 1 calc R U . . .
C8 C 0.53848(17) 0.30189(16) 0.67744(12) 0.0471(9) Uani 1 1 d . . . . .
H8 H 0.5041 0.3284 0.6774 0.056 Uiso 1 1 calc R U . . .
C9 C 0.53699(16) 0.23651(15) 0.67459(11) 0.0419(8) Uani 1 1 d . . . . .
C10 C 0.48535(16) 0.19942(15) 0.67809(11) 0.0400(8) Uani 1 1 d . . . . .
C11 C 0.72768(16) 0.32095(15) 0.69949(13) 0.0475(9) Uani 1 1 d . . . . .
C12 C 0.7127(2) 0.34784(18) 0.73920(15) 0.0628(11) Uani 1 1 d . . . . .
H12 H 0.6823 0.3298 0.7572 0.075 Uiso 1 1 calc R U . . .
C13 C 0.7415(2) 0.4004(2) 0.75261(19) 0.0817(15) Uani 1 1 d . . . . .
H13 H 0.7310 0.4180 0.7800 0.098 Uiso 1 1 calc R U . . .
C14 C 0.7846(3) 0.4275(2) 0.7273(2) 0.0880(17) Uani 1 1 d . . . . .
H14 H 0.8036 0.4643 0.7366 0.106 Uiso 1 1 calc R U . . .
C15 C 0.8007(2) 0.4014(2) 0.6883(2) 0.0809(15) Uani 1 1 d . . . . .
H15 H 0.8312 0.4200 0.6706 0.097 Uiso 1 1 calc R U . . .
C16 C 0.7726(2) 0.34755(19) 0.67430(16) 0.0635(11) Uani 1 1 d . . . . .
H16 H 0.7845 0.3293 0.6474 0.076 Uiso 1 1 calc R U . . .
C17 C 0.42416(16) 0.22978(16) 0.68124(12) 0.0440(9) Uani 1 1 d . . . . .
C18 C 0.41039(18) 0.27096(16) 0.71433(13) 0.0503(9) Uani 1 1 d . . . . .
H18 H 0.4404 0.2807 0.7357 0.060 Uiso 1 1 calc R U . . .
C19 C 0.3530(2) 0.29815(18) 0.71649(16) 0.0640(12) Uani 1 1 d . . . . .
H19 H 0.3440 0.3266 0.7390 0.077 Uiso 1 1 calc R U . . .
C20 C 0.3093(2) 0.2836(2) 0.68586(19) 0.0765(15) Uani 1 1 d . . . . .
H20 H 0.2701 0.3019 0.6873 0.092 Uiso 1 1 calc R U . . .
C21 C 0.3225(2) 0.2427(2) 0.65324(17) 0.0740(13) Uani 1 1 d . . . . .
H21 H 0.2923 0.2329 0.6320 0.089 Uiso 1 1 calc R U . . .
C22 C 0.37931(18) 0.2156(2) 0.65124(14) 0.0596(11) Uani 1 1 d . . . . .
H22 H 0.3877 0.1867 0.6288 0.072 Uiso 1 1 calc R U . . .
C23 C 0.6543(4) 0.4711(4) 0.6308(4) 0.118(4) Uani 0.5 1 d G U P A -1
H23 H 0.6817 0.4377 0.6283 0.141 Uiso 0.5 1 calc R U P A -1
C24 C 0.6367(5) 0.4919(5) 0.6719(3) 0.132(6) Uani 0.5 1 d G U P A -1
H24 H 0.6520 0.4727 0.6975 0.159 Uiso 0.5 1 calc R U P A -1
C25 C 0.5966(5) 0.5409(5) 0.6755(4) 0.142(5) Uani 0.5 1 d G U P A -1
H25 H 0.5845 0.5551 0.7036 0.170 Uiso 0.5 1 calc R U P A -1
C26 C 0.5741(4) 0.5691(4) 0.6381(5) 0.142(6) Uani 0.5 1 d G U P A -1
H26 H 0.5467 0.6025 0.6406 0.170 Uiso 0.5 1 calc R U P A -1
C27 C 0.5917(5) 0.5483(5) 0.5970(4) 0.160(7) Uani 0.5 1 d G U P A -1
H27 H 0.5763 0.5675 0.5714 0.192 Uiso 0.5 1 calc R U P A -1
C28 C 0.6318(5) 0.4993(5) 0.5934(3) 0.132(6) Uani 0.5 1 d G U P A -1
H28 H 0.6439 0.4851 0.5653 0.158 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'
Tb Tb -0.1723 4.1537 '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
N1 Tb1 N1 152.62(12) . 11
N1 Tb1 N1 79.04(12) . 8_545
N1 Tb1 N1 107.58(12) 11 8_545
N1 Tb1 N1 107.58(12) . 14_545
N1 Tb1 N1 79.04(12) 11 14_545
N1 Tb1 N1 152.62(12) 8_545 14_545
N1 Tb1 N2 135.75(9) . 8_545
N1 Tb1 N2 69.60(9) 11 8_545
N1 Tb1 N2 70.38(9) 8_545 8_545
N1 Tb1 N2 88.17(9) 14_545 8_545
N1 Tb1 N2 70.38(9) . .
N1 Tb1 N2 88.17(9) 11 .
N1 Tb1 N2 135.75(9) 8_545 .
N1 Tb1 N2 69.60(9) 14_545 .
N2 Tb1 N2 151.44(13) 8_545 .
N1 Tb1 N2 88.17(9) . 11
N1 Tb1 N2 70.38(9) 11 11
N1 Tb1 N2 69.60(9) 8_545 11
N1 Tb1 N2 135.75(9) 14_545 11
N2 Tb1 N2 109.20(13) 8_545 11
N2 Tb1 N2 78.04(13) . 11
N1 Tb1 N2 69.60(9) . 14_545
N1 Tb1 N2 135.75(9) 11 14_545
N1 Tb1 N2 88.17(9) 8_545 14_545
N1 Tb1 N2 70.38(9) 14_545 14_545
N2 Tb1 N2 78.04(13) 8_545 14_545
N2 Tb1 N2 109.20(13) . 14_545
N2 Tb1 N2 151.44(13) 11 14_545
C4 N1 C1 105.7(3) . .
C4 N1 Tb1 127.5(2) . .
C1 N1 Tb1 124.4(2) . .
C9 N2 C6 107.0(3) . .
C9 N2 Tb1 120.9(2) . .
C6 N2 Tb1 122.7(2) . .
N1 C1 C10 127.2(3) . 14_545
N1 C1 C2 110.1(3) . .
C10 C1 C2 122.4(3) 14_545 .
C3 C2 C1 106.7(3) . .
C3 C2 H2 126.6 . .
C1 C2 H2 126.6 . .
C2 C3 C4 107.5(3) . .
C2 C3 H3 126.2 . .
C4 C3 H3 126.2 . .
N1 C4 C5 126.5(3) . .
N1 C4 C3 110.0(3) . .
C5 C4 C3 123.3(3) . .
C6 C5 C4 125.2(3) . .
C6 C5 C11 117.1(3) . .
C4 C5 C11 117.3(3) . .
N2 C6 C5 125.8(3) . .
N2 C6 C7 108.3(3) . .
C5 C6 C7 125.8(3) . .
C8 C7 C6 108.3(3) . .
C8 C7 H7 125.8 . .
C6 C7 H7 125.8 . .
C7 C8 C9 107.6(3) . .
C7 C8 H8 126.2 . .
C9 C8 H8 126.2 . .
N2 C9 C10 124.5(3) . .
N2 C9 C8 108.6(3) . .
C10 C9 C8 126.5(3) . .
C9 C10 C1 124.3(3) . 14_545
C9 C10 C17 118.1(3) . .
C1 C10 C17 117.4(3) 14_545 .
C16 C11 C12 118.5(4) . .
C16 C11 C5 121.6(4) . .
C12 C11 C5 119.8(4) . .
C13 C12 C11 120.5(4) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C14 C13 C12 121.0(5) . .
C14 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
C13 C14 C15 119.6(4) . .
C13 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
C14 C15 C16 120.4(5) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C11 C16 C15 120.0(5) . .
C11 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C22 C17 C18 118.4(3) . .
C22 C17 C10 119.6(3) . .
C18 C17 C10 122.0(3) . .
C17 C18 C19 120.6(4) . .
C17 C18 H18 119.7 . .
C19 C18 H18 119.7 . .
C20 C19 C18 119.7(4) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
C21 C20 C19 120.1(4) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C22 120.2(4) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C17 C22 C21 121.0(4) . .
C17 C22 H22 119.5 . .
C21 C22 H22 119.5 . .
C24 C23 C28 120.0 . .
C24 C23 H23 120.0 . .
C28 C23 H23 120.0 . .
C23 C24 C25 120.0 . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C24 C25 C26 120.0 . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C27 C26 C25 120.0 . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C26 C27 C28 120.0 . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C27 C28 C23 120.0 . .
C27 C28 H28 120.0 . .
C23 C28 H28 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 N1 2.526(3) .
Tb1 N1 2.526(3) 11
Tb1 N1 2.526(3) 8_545
Tb1 N1 2.526(3) 14_545
Tb1 N2 2.539(3) 8_545
Tb1 N2 2.539(3) .
Tb1 N2 2.539(3) 11
Tb1 N2 2.539(3) 14_545
N1 C4 1.371(4) .
N1 C1 1.377(4) .
N2 C9 1.383(4) .
N2 C6 1.386(4) .
C1 C10 1.403(4) 14_545
C1 C2 1.439(5) .
C2 C3 1.344(5) .
C2 H2 0.9500 .
C3 C4 1.435(5) .
C3 H3 0.9500 .
C4 C5 1.403(5) .
C5 C6 1.391(5) .
C5 C11 1.494(5) .
C6 C7 1.429(5) .
C7 C8 1.343(5) .
C7 H7 0.9500 .
C8 C9 1.434(5) .
C8 H8 0.9500 .
C9 C10 1.396(5) .
C10 C1 1.403(4) 14_545
C10 C17 1.498(5) .
C11 C16 1.378(6) .
C11 C12 1.388(6) .
C12 C13 1.374(6) .
C12 H12 0.9500 .
C13 C14 1.358(7) .
C13 H13 0.9500 .
C14 C15 1.367(7) .
C14 H14 0.9500 .
C15 C16 1.396(6) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C22 1.379(5) .
C17 C18 1.388(5) .
C18 C19 1.392(6) .
C18 H18 0.9500 .
C19 C20 1.374(7) .
C19 H19 0.9500 .
C20 C21 1.370(7) .
C20 H20 0.9500 .
C21 C22 1.380(6) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.3900 .
C23 C28 1.3900 .
C23 H23 0.9500 .
C24 C25 1.3900 .
C24 H24 0.9500 .
C25 C26 1.3900 .
C25 H25 0.9500 .
C26 C27 1.3900 .
C26 H26 0.9500 .
C27 C28 1.3900 .
C27 H27 0.9500 .
C28 H28 0.9500 .
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
C4 N1 C1 C10 174.5(3) . 14_545
Tb1 N1 C1 C10 -22.3(5) . 14_545
C4 N1 C1 C2 0.6(4) . .
Tb1 N1 C1 C2 163.8(2) . .
N1 C1 C2 C3 -0.1(4) . .
C10 C1 C2 C3 -174.4(3) 14_545 .
C1 C2 C3 C4 -0.4(4) . .
C1 N1 C4 C5 -176.6(3) . .
Tb1 N1 C4 C5 20.8(5) . .
C1 N1 C4 C3 -0.8(4) . .
Tb1 N1 C4 C3 -163.3(2) . .
C2 C3 C4 N1 0.7(4) . .
C2 C3 C4 C5 176.8(3) . .
N1 C4 C5 C6 9.9(6) . .
C3 C4 C5 C6 -165.5(4) . .
N1 C4 C5 C11 -177.9(3) . .
C3 C4 C5 C11 6.7(5) . .
C9 N2 C6 C5 170.2(4) . .
Tb1 N2 C6 C5 -43.3(5) . .
C9 N2 C6 C7 -5.0(4) . .
Tb1 N2 C6 C7 141.5(2) . .
C4 C5 C6 N2 3.1(6) . .
C11 C5 C6 N2 -169.1(3) . .
C4 C5 C6 C7 177.5(3) . .
C11 C5 C6 C7 5.3(6) . .
N2 C6 C7 C8 3.0(4) . .
C5 C6 C7 C8 -172.3(4) . .
C6 C7 C8 C9 0.3(4) . .
C6 N2 C9 C10 -167.6(3) . .
Tb1 N2 C9 C10 45.1(4) . .
C6 N2 C9 C8 5.2(4) . .
Tb1 N2 C9 C8 -142.0(2) . .
C7 C8 C9 N2 -3.4(4) . .
C7 C8 C9 C10 169.2(4) . .
N2 C9 C10 C1 2.2(6) . 14_545
C8 C9 C10 C1 -169.3(4) . 14_545
N2 C9 C10 C17 177.4(3) . .
C8 C9 C10 C17 5.8(5) . .
C6 C5 C11 C16 -118.8(4) . .
C4 C5 C11 C16 68.3(5) . .
C6 C5 C11 C12 63.9(5) . .
C4 C5 C11 C12 -109.0(4) . .
C16 C11 C12 C13 1.1(6) . .
C5 C11 C12 C13 178.4(4) . .
C11 C12 C13 C14 0.6(8) . .
C12 C13 C14 C15 -1.4(8) . .
C13 C14 C15 C16 0.6(8) . .
C12 C11 C16 C15 -1.9(6) . .
C5 C11 C16 C15 -179.2(4) . .
C14 C15 C16 C11 1.1(7) . .
C9 C10 C17 C22 123.6(4) . .
C1 C10 C17 C22 -61.0(5) 14_545 .
C9 C10 C17 C18 -58.1(5) . .
C1 C10 C17 C18 117.3(4) 14_545 .
C22 C17 C18 C19 -1.3(6) . .
C10 C17 C18 C19 -179.6(3) . .
C17 C18 C19 C20 0.7(6) . .
C18 C19 C20 C21 -0.3(7) . .
C19 C20 C21 C22 0.5(7) . .
C18 C17 C22 C21 1.6(6) . .
C10 C17 C22 C21 179.9(4) . .
C20 C21 C22 C17 -1.2(7) . .
C28 C23 C24 C25 0.0 . .
C23 C24 C25 C26 0.0 . .
C24 C25 C26 C27 0.0 . .
C25 C26 C27 C28 0.0 . .
C26 C27 C28 C23 0.0 . .
C24 C23 C28 C27 0.0 . .
