#------------------------------------------------------------------------------
#$Date: 2017-01-01 09:38:11 +0200 (Sun, 01 Jan 2017) $
#$Revision: 189729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/92/7119201.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_7119201
loop_
_publ_author_name
'Yen, Tao-Hung'
'He, Zong-Cheng'
'Lee, Gene-Hsiang'
'Tseng, Mei-Chun'
'Shen, Yu-Hsuan'
'Tseng, Tien-Wen'
'Liaw, Wen-Feng'
'Chiang, Ming-Hsi'
_publ_section_title
;
 Reduced thione ligation is preferred over neutral phosphine ligation in
 diiron biomimics regarding electronic functionality: a spectroscopic and
 computational investigation.
;
_journal_issue                   2
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              332
_journal_page_last               335
_journal_paper_doi               10.1039/c6cc08042a
_journal_volume                  53
_journal_year                    2016
_chemical_formula_sum            'C25 H26 Fe2 O5 P S4'
_chemical_formula_weight         677.37
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-07 deposited with the CCDC.
2016-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                92.0833(13)
_cell_angle_beta                 103.4051(11)
_cell_angle_gamma                113.4163(11)
_cell_formula_units_Z            2
_cell_length_a                   9.2411(3)
_cell_length_b                   11.5601(4)
_cell_length_c                   15.5168(6)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.49
_cell_volume                     1464.26(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12322
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.205
_exptl_absorpt_coefficient_mu    1.364
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       plate
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6703
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0278
_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)+(0.0303P)²+0.9596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0689
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5752
_reflns_number_total             6703
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc08042a2.cif
_cod_data_source_block           ic17598
_cod_database_code               7119201
_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   0.685
_shelx_estimated_absorpt_t_max   0.911
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
Fe1 Fe 0.65580(3) 0.20114(2) 0.30253(2) 0.01563(6) Uani 1 1 d . . . . .
Fe2 Fe 0.84539(3) 0.19402(3) 0.44595(2) 0.02132(7) Uani 1 1 d . . . . .
S1 S 0.82539(5) 0.37420(4) 0.40512(3) 0.01900(9) Uani 1 1 d . . . . .
S2 S 0.57116(5) 0.11389(5) 0.42022(3) 0.02279(10) Uani 1 1 d . . . . .
S3 S 0.44494(8) 0.10029(6) 0.04667(4) 0.04005(14) Uani 1 1 d . . . . .
S4 S 0.53039(8) 0.37760(6) 0.05289(4) 0.03974(14) Uani 1 1 d . . . . .
P1 P 0.46381(5) 0.24739(4) 0.21508(3) 0.01695(10) Uani 1 1 d . . . . .
C1 C 0.5786(2) 0.04148(19) 0.24928(13) 0.0254(4) Uani 1 1 d . . . . .
C2 C 0.7986(2) 0.25923(18) 0.23762(13) 0.0230(4) Uani 1 1 d . . . . .
C3 C 0.8283(2) 0.0343(2) 0.43324(14) 0.0302(4) Uani 1 1 d . . . . .
C4 C 1.0393(2) 0.24946(19) 0.42056(14) 0.0277(4) Uani 1 1 d . . . . .
C5 C 0.9076(3) 0.2355(2) 0.56546(15) 0.0380(5) Uani 1 1 d . . . . .
C6 C 0.7251(2) 0.42914(19) 0.47526(13) 0.0253(4) Uani 1 1 d . . . . .
H6A H 0.7878 0.4413 0.5385 0.030 Uiso 1 1 calc R U . . .
H6B H 0.7321 0.5136 0.4609 0.030 Uiso 1 1 calc R U . . .
C7 C 0.5479(2) 0.3440(2) 0.46730(13) 0.0260(4) Uani 1 1 d . . . . .
H7A H 0.5075 0.3856 0.5071 0.031 Uiso 1 1 calc R U . . .
H7B H 0.4832 0.3361 0.4051 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5169(3) 0.2120(2) 0.49049(14) 0.0300(4) Uani 1 1 d . . . . .
H8A H 0.3991 0.1664 0.4871 0.036 Uiso 1 1 calc R U . . .
H8B H 0.5791 0.2203 0.5533 0.036 Uiso 1 1 calc R U . . .
C9 C 0.4716(2) 0.40663(17) 0.24018(11) 0.0202(4) Uani 1 1 d . . . . .
C10 C 0.6232(2) 0.51221(18) 0.26013(12) 0.0254(4) Uani 1 1 d . . . . .
H10 H 0.7186 0.5011 0.2574 0.031 Uiso 1 1 calc R U . . .
C11 C 0.6345(3) 0.63289(19) 0.28377(14) 0.0326(5) Uani 1 1 d . . . . .
H11 H 0.7375 0.7043 0.2964 0.039 Uiso 1 1 calc R U . . .
C12 C 0.4972(3) 0.6501(2) 0.28917(14) 0.0363(5) Uani 1 1 d . . . . .
H12 H 0.5059 0.7329 0.3062 0.044 Uiso 1 1 calc R U . . .
C13 C 0.3472(3) 0.5468(2) 0.26974(14) 0.0337(5) Uani 1 1 d . . . . .
H13 H 0.2528 0.5587 0.2734 0.040 Uiso 1 1 calc R U . . .
C14 C 0.3334(3) 0.42534(19) 0.24488(13) 0.0263(4) Uani 1 1 d . . . . .
H14 H 0.2294 0.3548 0.2310 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2478(2) 0.14224(18) 0.19741(13) 0.0245(4) Uani 1 1 d . . . . .
C16 C 0.1965(2) 0.0696(2) 0.26285(16) 0.0337(5) Uani 1 1 d . . . . .
H16 H 0.2746 0.0700 0.3150 0.040 Uiso 1 1 calc R U . . .
C17 C 0.0300(3) -0.0039(2) 0.2517(2) 0.0477(6) Uani 1 1 d . . . . .
H17 H -0.0056 -0.0531 0.2965 0.057 Uiso 1 1 calc R U . . .
C18 C -0.0834(3) -0.0050(3) 0.1753(2) 0.0527(8) Uani 1 1 d . . . . .
H18 H -0.1967 -0.0551 0.1680 0.063 Uiso 1 1 calc R U . . .
C19 C -0.0333(3) 0.0655(3) 0.1103(2) 0.0521(7) Uani 1 1 d . . . . .
H19 H -0.1119 0.0636 0.0579 0.062 Uiso 1 1 calc R U . . .
C20 C 0.1306(3) 0.1391(2) 0.12041(16) 0.0397(5) Uani 1 1 d . . . . .
H20 H 0.1644 0.1880 0.0751 0.048 Uiso 1 1 calc R U . . .
C21 C 0.4780(2) 0.23793(19) 0.09757(12) 0.0239(4) Uani 1 1 d . . . . .
C22 C 0.5385(4) 0.3299(3) -0.05705(16) 0.0551(7) Uani 1 1 d . . . . .
H22A H 0.6100 0.2851 -0.0519 0.083 Uiso 1 1 calc R U . . .
H22B H 0.5819 0.4055 -0.0860 0.083 Uiso 1 1 calc R U . . .
H22C H 0.4282 0.2731 -0.0930 0.083 Uiso 1 1 calc R U . . .
O1 O 0.5344(2) -0.06331(14) 0.22037(11) 0.0408(4) Uani 1 1 d . . . . .
O2 O 0.89434(19) 0.29836(16) 0.19856(11) 0.0382(4) Uani 1 1 d . . . . .
O3 O 0.8187(2) -0.06789(15) 0.42363(13) 0.0428(4) Uani 1 1 d . . . . .
O4 O 1.16225(18) 0.28297(16) 0.40368(12) 0.0421(4) Uani 1 1 d . . . . .
O5 O 0.9434(3) 0.2647(2) 0.64109(12) 0.0661(6) Uani 1 1 d . . . . .
C23 C 0.9984(11) 0.4676(8) 0.9581(6) 0.0883(19) Uani 0.590(5) 1 d . U P A 1
H23A H 1.0951 0.5202 0.9378 0.106 Uiso 0.590(5) 1 calc R U P A 1
H23B H 0.8988 0.4562 0.9112 0.106 Uiso 0.590(5) 1 calc R U P A 1
C24 C 0.9994(13) 0.3361(9) 0.9728(6) 0.127(3) Uani 0.590(5) 1 d . U P A 1
H24A H 1.0826 0.3430 1.0284 0.152 Uiso 0.590(5) 1 calc R U P A 1
H24B H 0.8908 0.2740 0.9762 0.152 Uiso 0.590(5) 1 calc R U P A 1
C25 C 1.0426(14) 0.2965(10) 0.8897(8) 0.119(3) Uani 0.590(5) 1 d . U P A 1
H25A H 1.0297 0.3509 0.8442 0.179 Uiso 0.590(5) 1 calc R U P A 1
H25B H 0.9693 0.2074 0.8655 0.179 Uiso 0.590(5) 1 calc R U P A 1
H25C H 1.1562 0.3062 0.9066 0.179 Uiso 0.590(5) 1 calc R U P A 1
C23' C 1.0090(16) 0.4337(12) 0.9960(9) 0.0883(19) Uani 0.410(5) 1 d . . P A 2
H23C H 1.1189 0.4459 1.0319 0.106 Uiso 0.410(5) 1 calc R U P A 2
H23D H 0.9263 0.3693 1.0202 0.106 Uiso 0.410(5) 1 calc R U P A 2
C24' C 0.9846(19) 0.3853(13) 0.8964(9) 0.127(3) Uani 0.410(5) 1 d . . P A 2
H24C H 0.9026 0.4083 0.8567 0.152 Uiso 0.410(5) 1 calc R U P A 2
H24D H 1.0892 0.4255 0.8800 0.152 Uiso 0.410(5) 1 calc R U P A 2
C25' C 0.928(2) 0.2449(15) 0.8851(12) 0.119(3) Uani 0.410(5) 1 d . . P A 2
H25D H 1.0195 0.2235 0.8825 0.179 Uiso 0.410(5) 1 calc R U P A 2
H25E H 0.8403 0.2068 0.8294 0.179 Uiso 0.410(5) 1 calc R U P A 2
H25F H 0.8864 0.2116 0.9359 0.179 Uiso 0.410(5) 1 calc R U P A 2
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
C2 Fe1 C1 92.75(9) . .
C2 Fe1 P1 95.33(6) . .
C1 Fe1 P1 95.63(6) . .
C2 Fe1 S1 86.38(6) . .
C1 Fe1 S1 156.09(6) . .
P1 Fe1 S1 108.250(19) . .
C2 Fe1 S2 154.31(6) . .
C1 Fe1 S2 85.80(6) . .
P1 Fe1 S2 110.336(19) . .
S1 Fe1 S2 84.801(19) . .
C2 Fe1 Fe2 99.48(6) . .
C1 Fe1 Fe2 100.60(6) . .
P1 Fe1 Fe2 157.393(18) . .
S1 Fe1 Fe2 56.194(14) . .
S2 Fe1 Fe2 55.882(14) . .
C3 Fe2 C4 89.77(9) . .
C3 Fe2 C5 102.01(10) . .
C4 Fe2 C5 101.39(10) . .
C3 Fe2 S2 88.48(6) . .
C4 Fe2 S2 157.95(7) . .
C5 Fe2 S2 100.47(8) . .
C3 Fe2 S1 158.08(7) . .
C4 Fe2 S1 88.48(7) . .
C5 Fe2 S1 99.75(8) . .
S2 Fe2 S1 85.036(18) . .
C3 Fe2 Fe1 103.18(7) . .
C4 Fe2 Fe1 102.87(7) . .
C5 Fe2 Fe1 144.82(7) . .
S2 Fe2 Fe1 56.342(14) . .
S1 Fe2 Fe1 56.116(13) . .
C6 S1 Fe1 114.67(6) . .
C6 S1 Fe2 110.71(7) . .
Fe1 S1 Fe2 67.690(16) . .
C8 S2 Fe2 109.72(7) . .
C8 S2 Fe1 115.22(7) . .
Fe2 S2 Fe1 67.775(15) . .
C21 S4 C22 102.65(12) . .
C15 P1 C9 103.34(9) . .
C15 P1 C21 99.65(9) . .
C9 P1 C21 104.44(8) . .
C15 P1 Fe1 120.03(7) . .
C9 P1 Fe1 117.28(6) . .
C21 P1 Fe1 109.73(6) . .
O1 C1 Fe1 175.21(18) . .
O2 C2 Fe1 177.70(18) . .
O3 C3 Fe2 178.6(2) . .
O4 C4 Fe2 178.94(19) . .
O5 C5 Fe2 177.2(2) . .
C7 C6 S1 116.67(14) . .
C7 C6 H6A 108.1 . .
S1 C6 H6A 108.1 . .
C7 C6 H6B 108.1 . .
S1 C6 H6B 108.1 . .
H6A C6 H6B 107.3 . .
C8 C7 C6 114.77(16) . .
C8 C7 H7A 108.6 . .
C6 C7 H7A 108.6 . .
C8 C7 H7B 108.6 . .
C6 C7 H7B 108.6 . .
H7A C7 H7B 107.6 . .
C7 C8 S2 115.99(13) . .
C7 C8 H8A 108.3 . .
S2 C8 H8A 108.3 . .
C7 C8 H8B 108.3 . .
S2 C8 H8B 108.3 . .
H8A C8 H8B 107.4 . .
C14 C9 C10 118.82(18) . .
C14 C9 P1 122.29(15) . .
C10 C9 P1 118.80(14) . .
C11 C10 C9 120.2(2) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C12 C11 C10 120.5(2) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C13 C12 C11 119.84(19) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C12 C13 C14 120.5(2) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C13 C14 C9 120.2(2) . .
C13 C14 H14 119.9 . .
C9 C14 H14 119.9 . .
C16 C15 C20 119.15(19) . .
C16 C15 P1 120.05(15) . .
C20 C15 P1 120.69(17) . .
C15 C16 C17 119.8(2) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C18 C17 C16 120.0(3) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C19 C18 C17 120.4(2) . .
C19 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C18 C19 C20 120.4(2) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C19 C20 C15 120.3(2) . .
C19 C20 H20 119.9 . .
C15 C20 H20 119.9 . .
S3 C21 S4 125.46(12) . .
S3 C21 P1 118.12(12) . .
S4 C21 P1 116.40(11) . .
S4 C22 H22A 109.5 . .
S4 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
S4 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C23 C23 C24 109.7(9) 2_767 .
C23 C23 H23A 109.7 2_767 .
C24 C23 H23A 109.7 . .
C23 C23 H23B 109.7 2_767 .
C24 C23 H23B 109.7 . .
H23A C23 H23B 108.2 . .
C25 C24 C23 103.6(8) . .
C25 C24 H24A 111.0 . .
C23 C24 H24A 111.0 . .
C25 C24 H24B 111.0 . .
C23 C24 H24B 111.0 . .
H24A C24 H24B 109.0 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24' C23' C23' 110.5(12) . 2_767
C24' C23' H23C 109.5 . .
C23' C23' H23C 109.5 2_767 .
C24' C23' H23D 109.5 . .
C23' C23' H23D 109.5 2_767 .
H23C C23' H23D 108.1 . .
C25' C24' C23' 108.8(12) . .
C25' C24' H24C 109.9 . .
C23' C24' H24C 109.9 . .
C25' C24' H24D 109.9 . .
C23' C24' H24D 109.9 . .
H24C C24' H24D 108.3 . .
C24' C25' H25D 109.5 . .
C24' C25' H25E 109.5 . .
H25D C25' H25E 109.5 . .
C24' C25' H25F 109.5 . .
H25D C25' H25F 109.5 . .
H25E C25' H25F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C2 1.7797(19) .
Fe1 C1 1.780(2) .
Fe1 P1 2.2283(5) .
Fe1 S1 2.2611(5) .
Fe1 S2 2.2656(5) .
Fe1 Fe2 2.5197(4) .
Fe2 C3 1.789(2) .
Fe2 C4 1.792(2) .
Fe2 C5 1.795(2) .
Fe2 S2 2.2535(5) .
Fe2 S1 2.2631(5) .
S1 C6 1.8255(19) .
S2 C8 1.829(2) .
S3 C21 1.631(2) .
S4 C21 1.714(2) .
S4 C22 1.801(2) .
P1 C15 1.8249(19) .
P1 C9 1.8370(18) .
P1 C21 1.8606(19) .
C1 O1 1.148(2) .
C2 O2 1.143(2) .
C3 O3 1.151(3) .
C4 O4 1.142(2) .
C5 O5 1.141(3) .
C6 C7 1.511(3) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.510(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C14 1.395(3) .
C9 C10 1.400(3) .
C10 C11 1.386(3) .
C10 H10 0.9500 .
C11 C12 1.381(3) .
C11 H11 0.9500 .
C12 C13 1.379(3) .
C12 H12 0.9500 .
C13 C14 1.390(3) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.389(3) .
C15 C20 1.403(3) .
C16 C17 1.395(3) .
C16 H16 0.9500 .
C17 C18 1.383(4) .
C17 H17 0.9500 .
C18 C19 1.369(4) .
C18 H18 0.9500 .
C19 C20 1.378(3) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C23 1.464(18) 2_767
C23 C24 1.549(12) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.539(14) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C23' C24' 1.56(2) .
C23' C23' 1.61(2) 2_767
C23' H23C 0.9900 .
C23' H23D 0.9900 .
C24' C25' 1.483(19) .
C24' H24C 0.9900 .
C24' H24D 0.9900 .
C25' H25D 0.9800 .
C25' H25E 0.9800 .
C25' H25F 0.9800 .
