#------------------------------------------------------------------------------
#$Date: 2019-10-03 12:15:20 +0300 (Thu, 03 Oct 2019) $
#$Revision: 219064 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/43/7234339.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_7234339
loop_
_publ_author_name
'Hayley S. Scott'
'Boujemaa Moubaraki'
'Nicolas Paradis'
'Guillaume Chastanet'
'Jean-Francois Letard'
'Stuart R. Batten'
'Keith S. Murray'
_publ_section_title
;
 2,2'-Dipyridylamino-based ligands with substituted alkyl chain groups and
 their mononuclear-M(ii) spin crossover complexes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7845
_journal_page_last               7857
_journal_paper_doi               10.1039/C5TC00491H
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C52 H72 Fe N18 Se2'
_chemical_formula_weight         1163.05
_chemical_name_common            '[FeII(DPDT)2(NCSe)2]  '
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.5709(15)
_cell_length_b                   14.7251(7)
_cell_length_c                   17.349(2)
_cell_measurement_reflns_used    3339
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      32.4376
_cell_measurement_theta_min      2.0409
_cell_volume                     5510.6(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54
;
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 10.3389
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_sigmaI/netI    0.0913
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36061
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         32.51
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.648
_exptl_absorpt_correction_T_max  0.8794
_exptl_absorpt_correction_T_min  0.7340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2416
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeOH'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.195
_refine_diff_density_min         -1.545
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         9144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1071P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.2254
_reflns_number_gt                4838
_reflns_number_total             9144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-7845.cif
_cod_data_source_block           hs273ls
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7234339
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.37831(2) 0.70625(3) 0.18637(3) 0.03870(16) Uani 1 1 d . . .
Fe1 Fe 0.5000 0.43749(4) 0.2500 0.02342(18) Uani 1 2 d S . .
N1 N 0.44238(13) 0.53457(19) 0.22158(19) 0.0277(6) Uani 1 1 d . . .
C1 C 0.41705(17) 0.6012(2) 0.2085(2) 0.0296(8) Uani 1 1 d . . .
N2 N 0.53117(12) 0.43429(18) 0.14235(18) 0.0238(6) Uani 1 1 d . . .
C2 C 0.37729(16) 0.3582(2) 0.2407(2) 0.0288(8) Uani 1 1 d . . .
H2 H 0.3683 0.4056 0.2762 0.035 Uiso 1 1 calc R . .
N3 N 0.43642(12) 0.34779(18) 0.21608(18) 0.0236(6) Uani 1 1 d . . .
C3 C 0.32963(16) 0.3030(2) 0.2165(2) 0.0296(8) Uani 1 1 d . . .
H3 H 0.2888 0.3122 0.2354 0.036 Uiso 1 1 calc R . .
N4 N 0.50876(13) 0.27829(18) 0.13586(19) 0.0246(6) Uani 1 1 d . . .
C4 C 0.34152(17) 0.2347(3) 0.1650(2) 0.0315(8) Uani 1 1 d . . .
H4 H 0.3093 0.1953 0.1484 0.038 Uiso 1 1 calc R . .
N5 N 0.60239(13) 0.20712(18) 0.1197(2) 0.0263(6) Uani 1 1 d . . .
C5 C 0.40110(16) 0.2242(2) 0.1377(2) 0.0286(8) Uani 1 1 d . . .
H5 H 0.4105 0.1783 0.1011 0.034 Uiso 1 1 calc R . .
N6 N 0.51151(12) 0.12094(19) 0.14424(18) 0.0243(6) Uani 1 1 d . . .
C6 C 0.44739(15) 0.2822(2) 0.1649(2) 0.0229(7) Uani 1 1 d . . .
N7 N 0.60969(12) 0.04603(19) 0.13062(19) 0.0269(7) Uani 1 1 d . . .
C7 C 0.53355(14) 0.3575(2) 0.1014(2) 0.0233(7) Uani 1 1 d . . .
N8 N 0.69584(13) 0.1353(2) 0.10712(19) 0.0289(7) Uani 1 1 d . . .
C8 C 0.55693(15) 0.3546(2) 0.0271(2) 0.0270(7) Uani 1 1 d . . .
H8 H 0.5567 0.2992 -0.0010 0.032 Uiso 1 1 calc R . .
N9 N 0.51969(13) -0.03414(19) 0.15140(18) 0.0258(6) Uani 1 1 d . . .
C9 C 0.58038(15) 0.4318(2) -0.0056(2) 0.0284(8) Uani 1 1 d . . .
H9 H 0.5982 0.4304 -0.0557 0.034 Uiso 1 1 calc R . .
C10 C 0.57747(15) 0.5118(2) 0.0358(2) 0.0289(8) Uani 1 1 d . . .
H10 H 0.5929 0.5666 0.0143 0.035 Uiso 1 1 calc R . .
C11 C 0.55208(15) 0.5112(2) 0.1081(2) 0.0266(7) Uani 1 1 d . . .
H11 H 0.5490 0.5669 0.1354 0.032 Uiso 1 1 calc R . .
C12 C 0.54245(16) 0.1968(2) 0.1328(2) 0.0245(7) Uani 1 1 d . . .
C13 C 0.54848(15) 0.0463(2) 0.1418(2) 0.0254(7) Uani 1 1 d . . .
C14 C 0.63393(15) 0.1281(2) 0.1196(2) 0.0266(7) Uani 1 1 d . . .
C15 C 0.73584(16) 0.0564(2) 0.0990(2) 0.0316(8) Uani 1 1 d . . .
H15A H 0.7619 0.0640 0.0524 0.038 Uiso 1 1 calc R . .
H15B H 0.7098 0.0018 0.0914 0.038 Uiso 1 1 calc R . .
C16 C 0.77737(18) 0.0415(3) 0.1677(3) 0.0382(9) Uani 1 1 d . . .
H16A H 0.8063 -0.0088 0.1559 0.046 Uiso 1 1 calc R . .
H16B H 0.8024 0.0969 0.1761 0.046 Uiso 1 1 calc R . .
C17 C 0.74324(19) 0.0194(3) 0.2411(3) 0.0459(11) Uani 1 1 d . . .
H17A H 0.7125 0.0668 0.2516 0.069 Uiso 1 1 calc R . .
H17C H 0.7728 0.0162 0.2839 0.069 Uiso 1 1 calc R . .
H17B H 0.7222 -0.0392 0.2355 0.069 Uiso 1 1 calc R . .
C18 C 0.72305(16) 0.2239(3) 0.0900(2) 0.0306(8) Uani 1 1 d . . .
H18A H 0.7674 0.2229 0.1047 0.037 Uiso 1 1 calc R . .
H18B H 0.7023 0.2705 0.1220 0.037 Uiso 1 1 calc R . .
C19 C 0.71779(16) 0.2509(3) 0.0061(2) 0.0322(8) Uani 1 1 d . . .
H19B H 0.6741 0.2453 -0.0106 0.039 Uiso 1 1 calc R . .
H19A H 0.7430 0.2091 -0.0257 0.039 Uiso 1 1 calc R . .
C20 C 0.73966(17) 0.3476(3) -0.0068(3) 0.0387(9) Uani 1 1 d . . .
H20C H 0.7142 0.3893 0.0239 0.058 Uiso 1 1 calc R . .
H20B H 0.7358 0.3630 -0.0615 0.058 Uiso 1 1 calc R . .
H20A H 0.7831 0.3531 0.0091 0.058 Uiso 1 1 calc R . .
C21 C 0.45202(15) -0.0402(2) 0.1576(2) 0.0271(7) Uani 1 1 d . . .
H21B H 0.4364 0.0145 0.1845 0.033 Uiso 1 1 calc R . .
H21A H 0.4413 -0.0937 0.1895 0.033 Uiso 1 1 calc R . .
C22 C 0.41975(16) -0.0482(3) 0.0808(2) 0.0313(8) Uani 1 1 d . . .
H22A H 0.4304 -0.1071 0.0568 0.038 Uiso 1 1 calc R . .
H22B H 0.4343 0.0008 0.0462 0.038 Uiso 1 1 calc R . .
C23 C 0.35004(17) -0.0415(3) 0.0903(3) 0.0406(10) Uani 1 1 d . . .
H23A H 0.3358 -0.0886 0.1261 0.061 Uiso 1 1 calc R . .
H23B H 0.3300 -0.0500 0.0402 0.061 Uiso 1 1 calc R . .
H23C H 0.3393 0.0185 0.1108 0.061 Uiso 1 1 calc R . .
C24 C 0.55463(17) -0.1187(2) 0.1487(2) 0.0298(8) Uani 1 1 d . . .
H24B H 0.5299 -0.1666 0.1743 0.036 Uiso 1 1 calc R . .
H24A H 0.5932 -0.1107 0.1790 0.036 Uiso 1 1 calc R . .
C25 C 0.57197(17) -0.1515(2) 0.0686(2) 0.0315(8) Uani 1 1 d . . .
H25A H 0.6050 -0.1123 0.0472 0.038 Uiso 1 1 calc R . .
H25B H 0.5354 -0.1474 0.0342 0.038 Uiso 1 1 calc R . .
C26 C 0.59453(19) -0.2493(2) 0.0722(3) 0.0384(9) Uani 1 1 d . . .
H26C H 0.6259 -0.2552 0.1128 0.058 Uiso 1 1 calc R . .
H26B H 0.6127 -0.2663 0.0225 0.058 Uiso 1 1 calc R . .
H26A H 0.5595 -0.2895 0.0837 0.058 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'
Se Se -0.0929 2.2259 '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'
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
N1 Fe1 N1 86.18(17) 4_655 .
N1 Fe1 N2 89.74(12) 4_655 4_655
N1 Fe1 N2 92.25(12) . 4_655
N1 Fe1 N2 92.25(12) 4_655 .
N1 Fe1 N2 89.74(12) . .
N2 Fe1 N2 177.28(16) 4_655 .
N1 Fe1 N3 174.48(12) 4_655 .
N1 Fe1 N3 88.43(12) . .
N2 Fe1 N3 91.66(12) 4_655 .
N2 Fe1 N3 86.54(12) . .
N1 Fe1 N3 88.43(12) 4_655 4_655
N1 Fe1 N3 174.48(12) . 4_655
N2 Fe1 N3 86.54(12) 4_655 4_655
N2 Fe1 N3 91.66(12) . 4_655
N3 Fe1 N3 96.98(16) . 4_655
C1 N1 Fe1 168.0(3) . .
N1 C1 Se1 178.8(4) . .
C7 N2 C11 117.4(3) . .
C7 N2 Fe1 122.2(2) . .
C11 N2 Fe1 120.4(2) . .
N3 C2 C3 122.8(3) . .
N3 C2 H2 118.6 . .
C3 C2 H2 118.6 . .
C6 N3 C2 117.3(3) . .
C6 N3 Fe1 123.7(2) . .
C2 N3 Fe1 118.7(2) . .
C4 C3 C2 119.5(3) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C12 N4 C7 119.5(3) . .
C12 N4 C6 122.1(3) . .
C7 N4 C6 117.9(3) . .
C3 C4 C5 118.7(3) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
C12 N5 C14 113.3(3) . .
C4 C5 C6 118.9(3) . .
C4 C5 H5 120.6 . .
C6 C5 H5 120.6 . .
C12 N6 C13 112.6(3) . .
N3 C6 C5 122.7(3) . .
N3 C6 N4 115.6(3) . .
C5 C6 N4 121.5(3) . .
C14 N7 C13 114.0(3) . .
N2 C7 C8 122.4(3) . .
N2 C7 N4 117.3(3) . .
C8 C7 N4 120.3(3) . .
C14 N8 C15 122.4(3) . .
C14 N8 C18 119.9(3) . .
C15 N8 C18 117.1(3) . .
C9 C8 C7 119.7(3) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C13 N9 C24 120.6(3) . .
C13 N9 C21 121.4(3) . .
C24 N9 C21 117.7(3) . .
C8 C9 C10 118.4(3) . .
C8 C9 H9 120.8 . .
C10 C9 H9 120.8 . .
C11 C10 C9 119.3(3) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
N2 C11 C10 122.7(3) . .
N2 C11 H11 118.6 . .
C10 C11 H11 118.6 . .
N6 C12 N5 128.2(3) . .
N6 C12 N4 117.2(3) . .
N5 C12 N4 114.5(3) . .
N7 C13 N9 118.1(3) . .
N7 C13 N6 126.0(3) . .
N9 C13 N6 115.9(3) . .
N7 C14 N5 125.8(3) . .
N7 C14 N8 118.8(3) . .
N5 C14 N8 115.4(3) . .
N8 C15 C16 113.1(3) . .
N8 C15 H15A 109.0 . .
C16 C15 H15A 109.0 . .
N8 C15 H15B 109.0 . .
C16 C15 H15B 109.0 . .
H15A C15 H15B 107.8 . .
C17 C16 C15 114.2(3) . .
C17 C16 H16A 108.7 . .
C15 C16 H16A 108.7 . .
C17 C16 H16B 108.7 . .
C15 C16 H16B 108.7 . .
H16A C16 H16B 107.6 . .
C16 C17 H17A 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
H17C C17 H17B 109.5 . .
N8 C18 C19 113.6(3) . .
N8 C18 H18A 108.8 . .
C19 C18 H18A 108.8 . .
N8 C18 H18B 108.8 . .
C19 C18 H18B 108.8 . .
H18A C18 H18B 107.7 . .
C18 C19 C20 111.4(3) . .
C18 C19 H19B 109.3 . .
C20 C19 H19B 109.3 . .
C18 C19 H19A 109.3 . .
C20 C19 H19A 109.3 . .
H19B C19 H19A 108.0 . .
C19 C20 H20C 109.5 . .
C19 C20 H20B 109.5 . .
H20C C20 H20B 109.5 . .
C19 C20 H20A 109.5 . .
H20C C20 H20A 109.5 . .
H20B C20 H20A 109.5 . .
N9 C21 C22 113.6(3) . .
N9 C21 H21B 108.9 . .
C22 C21 H21B 108.9 . .
N9 C21 H21A 108.9 . .
C22 C21 H21A 108.9 . .
H21B C21 H21A 107.7 . .
C21 C22 C23 110.9(3) . .
C21 C22 H22A 109.5 . .
C23 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C23 C22 H22B 109.5 . .
H22A C22 H22B 108.0 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N9 C24 C25 115.4(3) . .
N9 C24 H24B 108.4 . .
C25 C24 H24B 108.4 . .
N9 C24 H24A 108.4 . .
C25 C24 H24A 108.4 . .
H24B C24 H24A 107.5 . .
C24 C25 C26 110.0(3) . .
C24 C25 H25A 109.7 . .
C26 C25 H25A 109.7 . .
C24 C25 H25B 109.7 . .
C26 C25 H25B 109.7 . .
H25A C25 H25B 108.2 . .
C25 C26 H26C 109.5 . .
C25 C26 H26B 109.5 . .
H26C C26 H26B 109.5 . .
C25 C26 H26A 109.5 . .
H26C C26 H26A 109.5 . .
H26B C26 H26A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 C1 1.800(4) .
Fe1 N1 1.957(3) 4_655
Fe1 N1 1.957(3) .
Fe1 N2 1.985(3) 4_655
Fe1 N2 1.985(3) .
Fe1 N3 1.993(3) .
Fe1 N3 1.993(3) 4_655
N1 C1 1.146(4) .
N2 C7 1.336(4) .
N2 C11 1.356(4) .
C2 N3 1.354(4) .
C2 C3 1.376(5) .
C2 H2 0.9500 .
N3 C6 1.333(4) .
C3 C4 1.370(5) .
C3 H3 0.9500 .
N4 C12 1.403(4) .
N4 C7 1.416(4) .
N4 C6 1.418(4) .
C4 C5 1.378(5) .
C4 H4 0.9500 .
N5 C12 1.322(4) .
N5 C14 1.348(4) .
C5 C6 1.396(5) .
C5 H5 0.9500 .
N6 C12 1.317(4) .
N6 C13 1.359(4) .
N7 C14 1.330(4) .
N7 C13 1.335(4) .
C7 C8 1.385(5) .
N8 C14 1.357(4) .
N8 C15 1.455(4) .
N8 C18 1.460(5) .
C8 C9 1.368(5) .
C8 H8 0.9500 .
N9 C13 1.348(4) .
N9 C24 1.456(4) .
N9 C21 1.466(4) .
C9 C10 1.381(5) .
C9 H9 0.9500 .
C10 C11 1.369(5) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C15 C16 1.507(6) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.506(6) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9800 .
C17 H17C 0.9800 .
C17 H17B 0.9800 .
C18 C19 1.514(6) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.517(5) .
C19 H19B 0.9900 .
C19 H19A 0.9900 .
C20 H20C 0.9800 .
C20 H20B 0.9800 .
C20 H20A 0.9800 .
C21 C22 1.507(5) .
C21 H21B 0.9900 .
C21 H21A 0.9900 .
C22 C23 1.516(5) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.518(5) .
C24 H24B 0.9900 .
C24 H24A 0.9900 .
C25 C26 1.522(5) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26C 0.9800 .
C26 H26B 0.9800 .
C26 H26A 0.9800 .
