#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:14:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179368 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/65/4326562.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_4326562
loop_
_publ_author_name
'Zong-Sian Lin'
'Feng-Chun Lo'
'Chih-Hsiang Li'
'Chih-Hao Chen'
'Wei-Ning Huang'
'I-Jui Hsu'
'Jyh-Fu Lee'
'Jia-Cherng Horng'
'Wen-Feng Liaw'
_publ_section_title
;
 Peptide-Bound Dinitrosyliron Complexes (DNICs) and Neutral/Reduced-Form
 Roussin's Red Esters (RREs/rRREs): Understanding Nitrosylation of [Fe-S]
 Clusters Leading to the Formation of DNICs and RREs Using a De Novo
 Design Strategy
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10417
_journal_page_last               10431
_journal_paper_doi               10.1021/ic201529e
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C26 H32 Fe N4 Na O16 S2'
_chemical_formula_weight         799.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.577(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1375(7)
_cell_length_b                   13.0730(6)
_cell_length_c                   19.7262(10)
_cell_measurement_reflns_used    2423
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     3365.6(3)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Bruker APEX2'
_computing_publication_material  'Bruker APEX2'
_computing_structure_refinement  'Shelxtl-97 (Sheldrick, 2008)'
_computing_structure_solution    'Shelxtl-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32741
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6421
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       Lamellar
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.780
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6888
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0641
_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)+(0.1142P)²+2.1969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.2118
_reflns_number_gt                4142
_reflns_number_total             6888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201529e_si_001.cif
_cod_data_source_block           090325lt_0m
_cod_database_code               4326562
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Fe1 Fe -0.08805(6) 0.49449(6) 0.35327(4) 0.0212(2) Uani 1 1 d .
Na1 Na 0.06261(15) -0.01639(15) 0.34475(11) 0.0231(5) Uani 1 1 d .
S1 S 0.05537(11) 0.55453(10) 0.41735(7) 0.0258(3) Uani 1 1 d .
S2 S -0.05692(10) 0.44858(10) 0.24563(7) 0.0219(3) Uani 1 1 d .
N1 N -0.1339(3) 0.3854(4) 0.3841(2) 0.0245(10) Uani 1 1 d .
N2 N -0.1637(3) 0.5983(4) 0.3522(2) 0.0244(10) Uani 1 1 d .
N3 N 0.3566(4) 0.2251(4) 0.5065(2) 0.0276(11) Uani 1 1 d .
N4 N -0.0606(4) 0.8205(4) 0.0664(2) 0.0256(11) Uani 1 1 d .
O1 O -0.1836(3) 0.3209(3) 0.4052(2) 0.0328(10) Uani 1 1 d .
O2 O -0.2224(3) 0.6647(3) 0.3580(2) 0.0374(11) Uani 1 1 d .
O3 O 0.4403(3) 0.2485(3) 0.5382(2) 0.0384(11) Uani 1 1 d .
O4 O 0.3261(3) 0.1364(3) 0.5004(2) 0.0310(9) Uani 1 1 d .
O5 O 0.2791(3) 0.1633(3) 0.36069(19) 0.0258(9) Uani 1 1 d .
H5 H 0.2725 0.1052 0.3426 0.039 Uiso 1 1 calc R
O6 O 0.1187(3) 0.1359(3) 0.38538(18) 0.0235(8) Uani 1 1 d .
O7 O 0.0380(3) 0.8672(3) 0.2589(2) 0.0324(10) Uani 1 1 d .
O8 O -0.1097(3) 0.9091(3) 0.1979(2) 0.0290(9) Uani 1 1 d .
H8 H -0.0943 0.9690 0.2107 0.043 Uiso 1 1 calc R
O9 O -0.0045(3) 0.8927(3) 0.0835(2) 0.0343(10) Uani 1 1 d .
O10 O -0.1202(3) 0.8162(3) 0.0135(2) 0.0317(10) Uani 1 1 d .
O11 O 0.2614(3) -0.0170(3) 0.29620(19) 0.0298(9) Uani 1 1 d .
O12 O 0.2026(3) -0.1035(3) 0.4211(2) 0.0414(12) Uani 1 1 d .
O13 O -0.0044(4) -0.1329(4) 0.4217(3) 0.0609(16) Uani 1 1 d .
O14 O -0.1172(3) 0.0172(3) 0.3621(2) 0.0288(9) Uani 1 1 d .
O15 O -0.0627(3) 0.1027(3) 0.24312(18) 0.0225(8) Uani 1 1 d .
O16 O 0.1513(3) 0.1368(4) 0.2163(2) 0.0465(12) Uani 1 1 d D
C1 C 0.1431(4) 0.4567(4) 0.4384(3) 0.0226(12) Uani 1 1 d .
C2 C 0.2315(4) 0.4786(4) 0.4841(3) 0.0262(13) Uani 1 1 d .
H2 H 0.2413 0.5460 0.5016 0.031 Uiso 1 1 calc R
C3 C 0.3035(4) 0.4048(4) 0.5038(3) 0.0244(12) Uani 1 1 d .
H3 H 0.3620 0.4209 0.5349 0.029 Uiso 1 1 calc R
C4 C 0.2897(4) 0.3069(4) 0.4778(3) 0.0220(12) Uani 1 1 d .
C5 C 0.2076(4) 0.2836(4) 0.4292(3) 0.0185(11) Uani 1 1 d .
C6 C 0.1356(4) 0.3575(4) 0.4116(3) 0.0198(11) Uani 1 1 d .
H6 H 0.0781 0.3408 0.3798 0.024 Uiso 1 1 calc R
C7 C 0.1963(4) 0.1848(4) 0.3916(3) 0.0206(12) Uani 1 1 d .
C8 C -0.0491(4) 0.5600(4) 0.1960(3) 0.0235(12) Uani 1 1 d .
C9 C -0.0599(4) 0.5503(4) 0.1245(3) 0.0251(12) Uani 1 1 d .
H9 H -0.0640 0.4839 0.1048 0.030 Uiso 1 1 calc R
C10 C -0.0646(4) 0.6340(4) 0.0825(3) 0.0251(13) Uani 1 1 d .
H10 H -0.0730 0.6259 0.0343 0.030 Uiso 1 1 calc R
C11 C -0.0568(4) 0.7315(4) 0.1117(3) 0.0232(12) Uani 1 1 d .
C12 C -0.0411(4) 0.7443(4) 0.1821(3) 0.0210(12) Uani 1 1 d .
C13 C -0.0359(4) 0.6585(4) 0.2236(3) 0.0239(12) Uani 1 1 d .
H13 H -0.0232 0.6666 0.2717 0.029 Uiso 1 1 calc R
C14 C -0.0323(4) 0.8475(4) 0.2167(3) 0.0232(12) Uani 1 1 d .
C15 C 0.3006(5) -0.1109(5) 0.3250(3) 0.0384(16) Uani 1 1 d .
H15A H 0.3707 -0.1224 0.3130 0.046 Uiso 1 1 calc R
H15B H 0.2568 -0.1684 0.3065 0.046 Uiso 1 1 calc R
C16 C 0.3022(5) -0.1069(6) 0.4001(3) 0.0412(17) Uani 1 1 d .
H16A H 0.3386 -0.1678 0.4204 0.049 Uiso 1 1 calc R
H16B H 0.3409 -0.0455 0.4176 0.049 Uiso 1 1 calc R
C17 C 0.1663(5) -0.1937(6) 0.4408(4) 0.054(2) Uani 1 1 d .
H17A H 0.2179 -0.2267 0.4743 0.065 Uiso 1 1 calc R
H17B H 0.1532 -0.2396 0.4008 0.065 Uiso 1 1 calc R
C18 C 0.0681(4) -0.1775(5) 0.4725(3) 0.0346(15) Uani 1 1 d .
H18A H 0.0421 -0.2436 0.4879 0.042 Uiso 1 1 calc R
H18B H 0.0804 -0.1314 0.5124 0.042 Uiso 1 1 calc R
C19 C -0.0986(5) -0.1207(5) 0.4401(4) 0.0437(18) Uani 1 1 d .
H19A H -0.0933 -0.0846 0.4845 0.052 Uiso 1 1 calc R
H19B H -0.1286 -0.1890 0.4467 0.052 Uiso 1 1 calc R
C20 C -0.1681(5) -0.0633(5) 0.3905(4) 0.0424(17) Uani 1 1 d .
H20A H -0.1971 -0.1100 0.3538 0.051 Uiso 1 1 calc R
H20B H -0.2255 -0.0356 0.4134 0.051 Uiso 1 1 calc R
C21 C -0.1838(4) 0.0848(4) 0.3231(3) 0.0228(12) Uani 1 1 d .
H21A H -0.2263 0.1223 0.3532 0.027 Uiso 1 1 calc R
H21B H -0.2299 0.0461 0.2891 0.027 Uiso 1 1 calc R
C22 C -0.1207(4) 0.1586(4) 0.2876(3) 0.0232(12) Uani 1 1 d .
H22A H -0.1658 0.2084 0.2611 0.028 Uiso 1 1 calc R
H22B H -0.0739 0.1967 0.3216 0.028 Uiso 1 1 calc R
C23 C -0.0224(5) 0.1669(5) 0.1934(3) 0.0339(15) Uani 1 1 d .
H23A H -0.0016 0.2335 0.2145 0.041 Uiso 1 1 calc R
H23B H -0.0765 0.1798 0.1551 0.041 Uiso 1 1 calc R
C24 C 0.0664(4) 0.1190(5) 0.1669(3) 0.0254(12) Uani 1 1 d .
H24A H 0.0549 0.0447 0.1602 0.030 Uiso 1 1 calc R
H24B H 0.0782 0.1499 0.1227 0.030 Uiso 1 1 calc R
C25 C 0.2437(5) 0.0935(6) 0.1981(3) 0.0466(18) Uani 1 1 d D
H25A H 0.3022 0.1358 0.2180 0.056 Uiso 1 1 calc R
H25B H 0.2424 0.0956 0.1479 0.056 Uiso 1 1 calc R
C26 C 0.2606(5) -0.0161(5) 0.2223(3) 0.0371(16) Uani 1 1 d D
H26A H 0.2050 -0.0605 0.2007 0.044 Uiso 1 1 calc R
H26B H 0.3267 -0.0420 0.2096 0.044 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'
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'
Na Na 0.0362 0.0249 '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'
S S 0.1246 0.1234 '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
N2 Fe1 N1 116.8(2) . .
N2 Fe1 S1 100.27(16) . .
N1 Fe1 S1 113.38(16) . .
N2 Fe1 S2 111.65(16) . .
N1 Fe1 S2 102.80(16) . .
S1 Fe1 S2 112.33(6) . .
O6 Na1 O7 151.05(17) . 1_545
O6 Na1 O13 118.0(2) . .
O7 Na1 O13 90.9(2) 1_545 .
O6 Na1 O14 94.22(15) . .
O7 Na1 O14 99.55(16) 1_545 .
O13 Na1 O14 66.21(15) . .
O6 Na1 O12 90.01(16) . .
O7 Na1 O12 100.08(16) 1_545 .
O13 Na1 O12 68.15(15) . .
O14 Na1 O12 130.17(15) . .
O6 Na1 O11 81.24(13) . .
O7 Na1 O11 78.89(14) 1_545 .
O13 Na1 O11 128.55(16) . .
O14 Na1 O11 164.94(14) . .
O12 Na1 O11 64.47(13) . .
O6 Na1 O15 84.70(13) . .
O7 Na1 O15 79.81(13) 1_545 .
O13 Na1 O15 124.11(15) . .
O14 Na1 O15 61.49(12) . .
O12 Na1 O15 167.69(14) . .
O11 Na1 O15 103.66(12) . .
O6 Na1 O16 68.30(13) . .
O7 Na1 O16 82.84(14) 1_545 .
O13 Na1 O16 173.61(18) . .
O14 Na1 O16 113.50(13) . .
O12 Na1 O16 114.09(13) . .
O11 Na1 O16 51.48(11) . .
O15 Na1 O16 53.61(10) . .
C1 S1 Fe1 111.18(19) . .
C8 S2 Fe1 109.01(19) . .
O1 N1 Fe1 166.5(4) . .
O2 N2 Fe1 171.5(4) . .
O4 N3 O3 122.9(5) . .
O4 N3 C4 118.6(5) . .
O3 N3 C4 118.4(5) . .
O9 N4 O10 125.0(5) . .
O9 N4 C11 118.0(5) . .
O10 N4 C11 117.1(5) . .
C7 O5 H5 109.5 . .
C7 O6 Na1 138.8(4) . .
C14 O7 Na1 133.9(4) . 1_565
C14 O8 H8 109.5 . .
C15 O11 C26 111.5(4) . .
C15 O11 Na1 99.7(3) . .
C26 O11 Na1 115.5(3) . .
C17 O12 C16 115.2(5) . .
C17 O12 Na1 108.1(4) . .
C16 O12 Na1 118.4(3) . .
C19 O13 C18 115.0(5) . .
C19 O13 Na1 121.1(4) . .
C18 O13 Na1 116.2(4) . .
C20 O14 C21 113.3(4) . .
C20 O14 Na1 115.6(3) . .
C21 O14 Na1 125.6(3) . .
C22 O15 C23 112.6(4) . .
C22 O15 Na1 98.6(3) . .
C23 O15 Na1 124.2(3) . .
C24 O16 C25 112.9(5) . .
C24 O16 Na1 95.9(3) . .
C25 O16 Na1 108.5(4) . .
C6 C1 C2 116.5(5) . .
C6 C1 S1 125.1(4) . .
C2 C1 S1 118.4(4) . .
C3 C2 C1 121.7(5) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
C2 C3 C4 119.2(5) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C3 C4 C5 121.1(5) . .
C3 C4 N3 119.2(5) . .
C5 C4 N3 119.5(5) . .
C6 C5 C4 118.6(5) . .
C6 C5 C7 117.4(5) . .
C4 C5 C7 123.9(5) . .
C5 C6 C1 122.8(5) . .
C5 C6 H6 118.6 . .
C1 C6 H6 118.6 . .
O6 C7 O5 124.7(5) . .
O6 C7 C5 123.2(5) . .
O5 C7 C5 111.7(4) . .
C13 C8 C9 117.8(5) . .
C13 C8 S2 123.8(4) . .
C9 C8 S2 118.4(4) . .
C10 C9 C8 121.8(5) . .
C10 C9 H9 119.1 . .
C8 C9 H9 119.1 . .
C9 C10 C11 118.9(5) . .
C9 C10 H10 120.6 . .
C11 C10 H10 120.6 . .
C12 C11 C10 121.1(5) . .
C12 C11 N4 120.3(5) . .
C10 C11 N4 118.5(5) . .
C13 C12 C11 119.0(5) . .
C13 C12 C14 117.3(5) . .
C11 C12 C14 123.7(5) . .
C12 C13 C8 121.2(5) . .
C12 C13 H13 119.4 . .
C8 C13 H13 119.4 . .
O7 C14 O8 125.1(5) . .
O7 C14 C12 121.2(5) . .
O8 C14 C12 113.7(5) . .
O11 C15 C16 109.4(5) . .
O11 C15 H15A 109.8 . .
C16 C15 H15A 109.8 . .
O11 C15 H15B 109.8 . .
C16 C15 H15B 109.8 . .
H15A C15 H15B 108.2 . .
O12 C16 C15 112.6(5) . .
O12 C16 H16A 109.1 . .
C15 C16 H16A 109.1 . .
O12 C16 H16B 109.1 . .
C15 C16 H16B 109.1 . .
H16A C16 H16B 107.8 . .
O12 C17 C18 110.1(6) . .
O12 C17 H17A 109.6 . .
C18 C17 H17A 109.6 . .
O12 C17 H17B 109.6 . .
C18 C17 H17B 109.6 . .
H17A C17 H17B 108.2 . .
O13 C18 C17 107.5(5) . .
O13 C18 H18A 110.2 . .
C17 C18 H18A 110.2 . .
O13 C18 H18B 110.2 . .
C17 C18 H18B 110.2 . .
H18A C18 H18B 108.5 . .
O13 C19 C20 113.8(5) . .
O13 C19 H19A 108.8 . .
C20 C19 H19A 108.8 . .
O13 C19 H19B 108.8 . .
C20 C19 H19B 108.8 . .
H19A C19 H19B 107.7 . .
O14 C20 C19 111.3(5) . .
O14 C20 H20A 109.4 . .
C19 C20 H20A 109.4 . .
O14 C20 H20B 109.4 . .
C19 C20 H20B 109.4 . .
H20A C20 H20B 108.0 . .
O14 C21 C22 108.5(4) . .
O14 C21 H21A 110.0 . .
C22 C21 H21A 110.0 . .
O14 C21 H21B 110.0 . .
C22 C21 H21B 110.0 . .
H21A C21 H21B 108.4 . .
O15 C22 C21 108.7(4) . .
O15 C22 H22A 109.9 . .
C21 C22 H22A 109.9 . .
O15 C22 H22B 109.9 . .
C21 C22 H22B 109.9 . .
H22A C22 H22B 108.3 . .
O15 C23 C24 111.3(5) . .
O15 C23 H23A 109.4 . .
C24 C23 H23A 109.4 . .
O15 C23 H23B 109.4 . .
C24 C23 H23B 109.4 . .
H23A C23 H23B 108.0 . .
O16 C24 C23 106.3(5) . .
O16 C24 H24A 110.5 . .
C23 C24 H24A 110.5 . .
O16 C24 H24B 110.5 . .
C23 C24 H24B 110.5 . .
H24A C24 H24B 108.7 . .
O16 C25 C26 113.3(6) . .
O16 C25 H25A 108.9 . .
C26 C25 H25A 108.9 . .
O16 C25 H25B 108.9 . .
C26 C25 H25B 108.9 . .
H25A C25 H25B 107.7 . .
O11 C26 C25 107.7(5) . .
O11 C26 H26A 110.2 . .
C25 C26 H26A 110.2 . .
O11 C26 H26B 110.2 . .
C25 C26 H26B 110.2 . .
H26A C26 H26B 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 1.681(5) .
Fe1 N1 1.688(5) .
Fe1 S1 2.2845(16) .
Fe1 S2 2.2879(16) .
Na1 O6 2.239(4) .
Na1 O7 2.273(4) 1_545
Na1 O13 2.389(5) .
Na1 O14 2.464(4) .
Na1 O12 2.513(5) .
Na1 O11 2.883(4) .
Na1 O15 2.897(4) .
Na1 O16 3.531(5) .
S1 C1 1.740(6) .
S2 C8 1.765(6) .
N1 O1 1.173(6) .
N2 O2 1.176(6) .
N3 O4 1.228(6) .
N3 O3 1.239(6) .
N3 C4 1.457(7) .
N4 O9 1.220(6) .
N4 O10 1.233(6) .
N4 C11 1.464(7) .
O5 C7 1.336(6) .
O5 H5 0.8400 .
O6 C7 1.198(6) .
O7 C14 1.198(6) .
O7 Na1 2.273(4) 1_565
O8 C14 1.317(7) .
O8 H8 0.8400 .
O11 C15 1.424(7) .
O11 C26 1.458(7) .
O12 C17 1.346(8) .
O12 C16 1.418(7) .
O13 C19 1.339(7) .
O13 C18 1.425(7) .
O14 C20 1.399(7) .
O14 C21 1.409(6) .
O15 C22 1.428(6) .
O15 C23 1.437(6) .
O16 C24 1.414(7) .
O16 C25 1.422(7) .
C1 C6 1.399(7) .
C1 C2 1.415(8) .
C2 C3 1.376(8) .
C2 H2 0.9500 .
C3 C4 1.383(7) .
C3 H3 0.9500 .
C4 C5 1.393(7) .
C5 C6 1.369(7) .
C5 C7 1.489(7) .
C6 H6 0.9500 .
C8 C13 1.400(7) .
C8 C9 1.408(8) .
C9 C10 1.370(8) .
C9 H9 0.9500 .
C10 C11 1.397(8) .
C10 H10 0.9500 .
C11 C12 1.390(7) .
C12 C13 1.386(8) .
C12 C14 1.512(7) .
C13 H13 0.9500 .
C15 C16 1.480(9) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.511(9) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.466(9) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.496(8) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.471(8) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.519(9) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
