#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:37:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179193 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/34/4313485.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_4313485
loop_
_publ_author_name
'Wen-Feng Liaw'
'Wen-Ting Tsai'
'Hung-Bin Gau'
'Chien-Ming Lee'
'Shin-Yuan Chou'
'Wen-Yuan Chen'
'Gene-Hsiang Lee'
_publ_section_title
;
 Dinuclear Iron(II)-Cyanocarbonyl Complexes Linked by Two/Three Bridging
 Ethylthiolates: Relevance to the Active Site of [Fe] Hydrogenases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2783
_journal_page_last               2788
_journal_paper_doi               10.1021/ic0261225
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C48 H45 Fe2 N3 O4 P2 S3'
_chemical_formula_weight         997.69
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.193(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9062(12)
_cell_length_b                   13.1631(14)
_cell_length_c                   34.002(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4842.9(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0692
_diffrn_reflns_av_sigmaI/netI    0.1782
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            21618
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.840
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2064
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.843
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         6948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.843
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0405
_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)+(0.0350P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                2615
_reflns_number_total             6948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0261225si20030213_075732_1.cif
_cod_data_source_block           liaw117n
_cod_original_cell_volume        4842.8(9)
_cod_database_code               4313485
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.30435(10) 0.77873(9) 0.04166(3) 0.0566(4) Uani 1 1 d . . .
Fe2 Fe 0.11917(10) 0.74753(9) -0.03320(3) 0.0579(4) Uani 1 1 d . . .
S1 S 0.28126(18) 0.86106(16) -0.01923(5) 0.0608(6) Uani 1 1 d . . .
S2 S 0.26252(17) 0.63809(15) 0.00121(5) 0.0597(6) Uani 1 1 d . . .
S3 S 0.09084(18) 0.79161(16) 0.03122(5) 0.0615(6) Uani 1 1 d . . .
N1 N 0.3024(8) 0.6624(6) 0.1198(2) 0.117(3) Uani 1 1 d . . .
N2 N 0.1974(7) 0.7125(6) -0.11630(19) 0.109(3) Uani 1 1 d . . .
O1 O 0.3258(5) 0.9618(4) 0.09035(15) 0.0819(19) Uani 1 1 d . . .
O2 O 0.5684(5) 0.7416(5) 0.04648(17) 0.094(2) Uani 1 1 d . . .
O3 O -0.0496(6) 0.5758(5) -0.0458(2) 0.121(3) Uani 1 1 d . . .
O4 O -0.0648(6) 0.8939(5) -0.06645(19) 0.117(3) Uani 1 1 d . . .
C1 C 0.3189(7) 0.8905(6) 0.0714(2) 0.056(2) Uani 1 1 d . . .
C2 C 0.4639(8) 0.7592(6) 0.0445(2) 0.071(3) Uani 1 1 d . . .
C3 C 0.3043(8) 0.7019(7) 0.0900(2) 0.074(3) Uani 1 1 d . . .
C4 C 0.0148(8) 0.6448(7) -0.0406(2) 0.076(3) Uani 1 1 d . . .
C5 C 0.1684(7) 0.7241(6) -0.0852(2) 0.068(2) Uani 1 1 d . . .
C6 C 0.0091(8) 0.8372(7) -0.0535(3) 0.081(3) Uani 1 1 d . . .
C7 C 0.3887(6) 0.6142(6) -0.0282(2) 0.072(2) Uani 1 1 d . . .
H7A H 0.4001 0.6733 -0.0444 0.087 Uiso 1 1 calc R . .
H7B H 0.4647 0.6034 -0.0106 0.087 Uiso 1 1 calc R . .
C8 C 0.0222(7) 0.6885(6) 0.0566(2) 0.093(3) Uani 1 1 d . . .
H8A H 0.0470 0.6239 0.0464 0.112 Uiso 1 1 calc R . .
H8B H 0.0516 0.6912 0.0847 0.112 Uiso 1 1 calc R . .
C9 C 0.2196(7) 0.9874(6) -0.0132(2) 0.079(3) Uani 1 1 d . . .
H9A H 0.1722 1.0086 -0.0379 0.094 Uiso 1 1 calc R . .
H9B H 0.1643 0.9857 0.0070 0.094 Uiso 1 1 calc R . .
C10 C 0.3628(7) 0.5224(6) -0.0546(2) 0.099(3) Uani 1 1 d . . .
H10A H 0.3378 0.4666 -0.0393 0.149 Uiso 1 1 calc R . .
H10B H 0.4362 0.5042 -0.0659 0.149 Uiso 1 1 calc R . .
H10C H 0.2979 0.5381 -0.0755 0.149 Uiso 1 1 calc R . .
C11 C 0.3221(8) 1.0642(6) -0.0015(2) 0.117(4) Uani 1 1 d . . .
H11A H 0.3632 1.0477 0.0244 0.176 Uiso 1 1 calc R . .
H11B H 0.2872 1.1311 -0.0010 0.176 Uiso 1 1 calc R . .
H11C H 0.3805 1.0622 -0.0204 0.176 Uiso 1 1 calc R . .
C12 C -0.1143(8) 0.6967(8) 0.0507(3) 0.162(5) Uani 1 1 d . . .
H12A H -0.1382 0.7648 0.0564 0.243 Uiso 1 1 calc R . .
H12B H -0.1487 0.6501 0.0680 0.243 Uiso 1 1 calc R . .
H12C H -0.1446 0.6805 0.0237 0.243 Uiso 1 1 calc R . .
P1 P 0.47934(17) 0.15886(15) 0.18858(5) 0.0443(5) Uani 1 1 d . . .
P2 P 0.23996(17) 0.14995(15) 0.22129(5) 0.0454(5) Uani 1 1 d . . .
N3 N 0.3762(4) 0.1225(4) 0.21460(14) 0.0454(16) Uani 1 1 d . . .
C13 C 0.6070(6) 0.2123(5) 0.22087(19) 0.0397(18) Uani 1 1 d . . .
C14 C 0.6067(6) 0.2114(5) 0.2612(2) 0.053(2) Uani 1 1 d . . .
H14 H 0.5404 0.1838 0.2723 0.064 Uiso 1 1 calc R . .
C15 C 0.7057(8) 0.2518(6) 0.2850(2) 0.067(2) Uani 1 1 d . . .
H15 H 0.7047 0.2530 0.3123 0.081 Uiso 1 1 calc R . .
C16 C 0.8059(7) 0.2904(6) 0.2695(3) 0.071(3) Uani 1 1 d . . .
H16 H 0.8726 0.3163 0.2863 0.085 Uiso 1 1 calc R . .
C17 C 0.8078(7) 0.2909(6) 0.2294(3) 0.069(3) Uani 1 1 d . . .
H17 H 0.8750 0.3179 0.2187 0.083 Uiso 1 1 calc R . .
C18 C 0.7091(7) 0.2511(6) 0.2053(2) 0.059(2) Uani 1 1 d . . .
H18 H 0.7106 0.2502 0.1780 0.070 Uiso 1 1 calc R . .
C19 C 0.4323(6) 0.2503(6) 0.1515(2) 0.0439(19) Uani 1 1 d . . .
C20 C 0.4434(6) 0.3531(6) 0.1608(2) 0.061(2) Uani 1 1 d . . .
H20 H 0.4823 0.3733 0.1855 0.073 Uiso 1 1 calc R . .
C21 C 0.3966(7) 0.4250(7) 0.1334(3) 0.076(3) Uani 1 1 d . . .
H21 H 0.4044 0.4936 0.1397 0.091 Uiso 1 1 calc R . .
C22 C 0.3395(8) 0.3965(7) 0.0975(3) 0.081(3) Uani 1 1 d . . .
H22 H 0.3084 0.4457 0.0793 0.097 Uiso 1 1 calc R . .
C23 C 0.3271(7) 0.2948(8) 0.0878(2) 0.081(3) Uani 1 1 d . . .
H23 H 0.2884 0.2757 0.0629 0.097 Uiso 1 1 calc R . .
C24 C 0.3725(6) 0.2209(6) 0.1151(2) 0.066(2) Uani 1 1 d . . .
H24 H 0.3626 0.1523 0.1088 0.079 Uiso 1 1 calc R . .
C25 C 0.5350(6) 0.0496(6) 0.1657(2) 0.0425(19) Uani 1 1 d . . .
C26 C 0.6049(6) 0.0588(6) 0.1339(2) 0.057(2) Uani 1 1 d . . .
H26 H 0.6214 0.1228 0.1243 0.069 Uiso 1 1 calc R . .
C27 C 0.6493(7) -0.0270(8) 0.1167(2) 0.066(3) Uani 1 1 d . . .
H27 H 0.6946 -0.0206 0.0954 0.079 Uiso 1 1 calc R . .
C28 C 0.6263(7) -0.1213(7) 0.1312(3) 0.070(3) Uani 1 1 d . . .
H28 H 0.6567 -0.1789 0.1199 0.084 Uiso 1 1 calc R . .
C29 C 0.5589(7) -0.1308(7) 0.1621(2) 0.065(2) Uani 1 1 d . . .
H29 H 0.5437 -0.1949 0.1719 0.078 Uiso 1 1 calc R . .
C30 C 0.5135(6) -0.0469(6) 0.1788(2) 0.054(2) Uani 1 1 d . . .
H30 H 0.4666 -0.0551 0.1996 0.064 Uiso 1 1 calc R . .
C31 C 0.1954(6) 0.2780(5) 0.2103(2) 0.0433(19) Uani 1 1 d . . .
C32 C 0.2518(7) 0.3557(7) 0.2327(2) 0.064(2) Uani 1 1 d . . .
H32 H 0.3085 0.3395 0.2546 0.077 Uiso 1 1 calc R . .
C33 C 0.2277(8) 0.4561(7) 0.2242(3) 0.082(3) Uani 1 1 d . . .
H33 H 0.2660 0.5065 0.2405 0.098 Uiso 1 1 calc R . .
C34 C 0.1477(9) 0.4818(7) 0.1918(3) 0.093(3) Uani 1 1 d . . .
H34 H 0.1320 0.5496 0.1853 0.112 Uiso 1 1 calc R . .
C35 C 0.0908(8) 0.4055(8) 0.1691(3) 0.083(3) Uani 1 1 d . . .
H35 H 0.0353 0.4226 0.1470 0.100 Uiso 1 1 calc R . .
C36 C 0.1127(7) 0.3040(6) 0.1777(2) 0.064(2) Uani 1 1 d . . .
H36 H 0.0722 0.2539 0.1618 0.077 Uiso 1 1 calc R . .
C37 C 0.2239(6) 0.1301(6) 0.27227(19) 0.047(2) Uani 1 1 d . . .
C38 C 0.2900(7) 0.0538(7) 0.2919(2) 0.076(3) Uani 1 1 d . . .
H38 H 0.3464 0.0169 0.2793 0.091 Uiso 1 1 calc R . .
C39 C 0.2737(8) 0.0315(7) 0.3300(3) 0.098(3) Uani 1 1 d . . .
H39 H 0.3193 -0.0203 0.3434 0.117 Uiso 1 1 calc R . .
C40 C 0.1905(9) 0.0852(8) 0.3484(2) 0.088(3) Uani 1 1 d . . .
H40 H 0.1795 0.0693 0.3744 0.106 Uiso 1 1 calc R . .
C41 C 0.1236(7) 0.1612(7) 0.3296(3) 0.077(3) Uani 1 1 d . . .
H41 H 0.0669 0.1974 0.3423 0.093 Uiso 1 1 calc R . .
C42 C 0.1408(7) 0.1841(6) 0.2914(2) 0.062(2) Uani 1 1 d . . .
H42 H 0.0959 0.2367 0.2783 0.075 Uiso 1 1 calc R . .
C43 C 0.1312(7) 0.0672(5) 0.1945(2) 0.046(2) Uani 1 1 d . . .
C44 C 0.1624(7) 0.0123(6) 0.1633(2) 0.062(2) Uani 1 1 d . . .
H44 H 0.2417 0.0184 0.1562 0.074 Uiso 1 1 calc R . .
C45 C 0.0792(8) -0.0523(6) 0.1418(2) 0.063(2) Uani 1 1 d . . .
H45 H 0.1023 -0.0897 0.1208 0.075 Uiso 1 1 calc R . .
C46 C -0.0375(8) -0.0601(6) 0.1522(2) 0.074(3) Uani 1 1 d . . .
H46 H -0.0945 -0.1029 0.1379 0.089 Uiso 1 1 calc R . .
C47 C -0.0712(7) -0.0058(7) 0.1833(2) 0.081(3) Uani 1 1 d . . .
H47 H -0.1508 -0.0116 0.1902 0.097 Uiso 1 1 calc R . .
C48 C 0.0127(7) 0.0571(6) 0.2042(2) 0.071(3) Uani 1 1 d . . .
H48 H -0.0106 0.0939 0.2254 0.085 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'
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
_geom_angle_publ_flag
C2 Fe1 C1 94.2(3) . . ?
C2 Fe1 C3 89.0(4) . . ?
C1 Fe1 C3 87.6(3) . . ?
C2 Fe1 S3 173.0(3) . . ?
C1 Fe1 S3 92.5(2) . . ?
C3 Fe1 S3 93.5(3) . . ?
C2 Fe1 S2 92.1(3) . . ?
C1 Fe1 S2 173.6(2) . . ?
C3 Fe1 S2 93.8(2) . . ?
S3 Fe1 S2 81.26(8) . . ?
C2 Fe1 S1 96.6(3) . . ?
C1 Fe1 S1 96.5(2) . . ?
C3 Fe1 S1 172.8(3) . . ?
S3 Fe1 S1 80.47(7) . . ?
S2 Fe1 S1 81.51(8) . . ?
C4 Fe2 C6 93.5(4) . . ?
C4 Fe2 C5 89.7(4) . . ?
C6 Fe2 C5 90.2(4) . . ?
C4 Fe2 S1 170.0(3) . . ?
C6 Fe2 S1 96.5(3) . . ?
C5 Fe2 S1 89.9(2) . . ?
C4 Fe2 S3 99.6(3) . . ?
C6 Fe2 S3 92.1(3) . . ?
C5 Fe2 S3 170.2(2) . . ?
S1 Fe2 S3 80.44(7) . . ?
C4 Fe2 S2 88.7(3) . . ?
C6 Fe2 S2 172.9(3) . . ?
C5 Fe2 S2 96.6(2) . . ?
S1 Fe2 S2 81.32(8) . . ?
S3 Fe2 S2 80.86(7) . . ?
C9 S1 Fe2 109.3(3) . . ?
C9 S1 Fe1 109.1(2) . . ?
Fe2 S1 Fe1 82.92(7) . . ?
C7 S2 Fe1 110.9(3) . . ?
C7 S2 Fe2 109.6(3) . . ?
Fe1 S2 Fe2 82.76(8) . . ?
C8 S3 Fe1 109.8(3) . . ?
C8 S3 Fe2 111.9(3) . . ?
Fe1 S3 Fe2 82.91(7) . . ?
O1 C1 Fe1 178.7(7) . . ?
O2 C2 Fe1 176.9(9) . . ?
N1 C3 Fe1 175.3(8) . . ?
O3 C4 Fe2 177.5(10) . . ?
N2 C5 Fe2 178.5(9) . . ?
O4 C6 Fe2 178.3(10) . . ?
C10 C7 S2 111.4(5) . . ?
C12 C8 S3 110.3(6) . . ?
C11 C9 S1 111.6(6) . . ?
N3 P1 C19 116.0(3) . . ?
N3 P1 C25 107.7(3) . . ?
C19 P1 C25 108.8(3) . . ?
N3 P1 C13 108.9(3) . . ?
C19 P1 C13 107.5(3) . . ?
C25 P1 C13 107.6(3) . . ?
N3 P2 C43 111.6(3) . . ?
N3 P2 C31 115.1(3) . . ?
C43 P2 C31 109.0(3) . . ?
N3 P2 C37 108.5(3) . . ?
C43 P2 C37 105.5(3) . . ?
C31 P2 C37 106.6(4) . . ?
P2 N3 P1 139.3(4) . . ?
C14 C13 C18 119.2(6) . . ?
C14 C13 P1 120.4(6) . . ?
C18 C13 P1 120.3(5) . . ?
C13 C14 C15 119.0(7) . . ?
C16 C15 C14 121.6(7) . . ?
C17 C16 C15 119.9(8) . . ?
C16 C17 C18 119.1(7) . . ?
C17 C18 C13 121.1(7) . . ?
C24 C19 C20 119.6(7) . . ?
C24 C19 P1 120.7(6) . . ?
C20 C19 P1 119.3(6) . . ?
C21 C20 C19 119.9(8) . . ?
C22 C21 C20 120.6(9) . . ?
C21 C22 C23 120.3(9) . . ?
C22 C23 C24 120.1(8) . . ?
C19 C24 C23 119.4(8) . . ?
C30 C25 C26 117.4(7) . . ?
C30 C25 P1 121.5(6) . . ?
C26 C25 P1 121.0(7) . . ?
C27 C26 C25 120.4(8) . . ?
C28 C27 C26 119.7(8) . . ?
C29 C28 C27 120.1(9) . . ?
C30 C29 C28 120.4(8) . . ?
C29 C30 C25 121.8(7) . . ?
C32 C31 C36 117.6(7) . . ?
C32 C31 P2 119.7(6) . . ?
C36 C31 P2 122.5(6) . . ?
C33 C32 C31 122.6(8) . . ?
C34 C33 C32 119.8(9) . . ?
C33 C34 C35 118.4(9) . . ?
C34 C35 C36 122.3(9) . . ?
C31 C36 C35 119.3(8) . . ?
C38 C37 C42 119.2(7) . . ?
C38 C37 P2 118.3(6) . . ?
C42 C37 P2 122.3(6) . . ?
C39 C38 C37 120.1(8) . . ?
C38 C39 C40 119.9(8) . . ?
C41 C40 C39 121.1(8) . . ?
C40 C41 C42 118.9(8) . . ?
C41 C42 C37 120.7(7) . . ?
C44 C43 C48 117.9(7) . . ?
C44 C43 P2 120.6(6) . . ?
C48 C43 P2 121.6(6) . . ?
C43 C44 C45 121.7(7) . . ?
C46 C45 C44 118.8(8) . . ?
C47 C46 C45 120.7(8) . . ?
C48 C47 C46 119.5(8) . . ?
C47 C48 C43 121.4(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2 1.750(8) . ?
Fe1 C1 1.782(8) . ?
Fe1 C3 1.930(9) . ?
Fe1 S3 2.317(2) . ?
Fe1 S2 2.317(2) . ?
Fe1 S1 2.322(2) . ?
Fe2 C4 1.765(9) . ?
Fe2 C6 1.761(9) . ?
Fe2 C5 1.935(8) . ?
Fe2 S1 2.318(2) . ?
Fe2 S3 2.323(2) . ?
Fe2 S2 2.330(2) . ?
S1 C9 1.816(7) . ?
S2 C7 1.827(7) . ?
S3 C8 1.819(7) . ?
N1 C3 1.143(8) . ?
N2 C5 1.152(8) . ?
O1 C1 1.135(8) . ?
O2 C2 1.156(7) . ?
O3 C4 1.149(8) . ?
O4 C6 1.146(8) . ?
C7 C10 1.511(8) . ?
C8 C12 1.481(9) . ?
C9 C11 1.522(9) . ?
P1 N3 1.589(5) . ?
P1 C19 1.772(7) . ?
P1 C25 1.779(7) . ?
P1 C13 1.805(6) . ?
P2 N3 1.573(5) . ?
P2 C43 1.775(7) . ?
P2 C31 1.781(7) . ?
P2 C37 1.783(7) . ?
C13 C14 1.373(8) . ?
C13 C18 1.389(8) . ?
C14 C15 1.373(8) . ?
C15 C16 1.369(9) . ?
C16 C17 1.365(9) . ?
C17 C18 1.374(8) . ?
C19 C24 1.381(8) . ?
C19 C20 1.392(9) . ?
C20 C21 1.379(9) . ?
C21 C22 1.353(10) . ?
C22 C23 1.382(10) . ?
C23 C24 1.392(9) . ?
C25 C30 1.376(8) . ?
C25 C26 1.404(8) . ?
C26 C27 1.387(9) . ?
C27 C28 1.370(10) . ?
C28 C29 1.362(9) . ?
C29 C30 1.362(9) . ?
C31 C32 1.375(9) . ?
C31 C36 1.380(8) . ?
C32 C33 1.372(10) . ?
C33 C34 1.359(10) . ?
C34 C35 1.367(10) . ?
C35 C36 1.382(10) . ?
C37 C38 1.362(9) . ?
C37 C42 1.378(8) . ?
C38 C39 1.360(9) . ?
C39 C40 1.363(10) . ?
C40 C41 1.351(10) . ?
C41 C42 1.366(9) . ?
C43 C44 1.364(8) . ?
C43 C48 1.379(8) . ?
C44 C45 1.382(9) . ?
C45 C46 1.366(9) . ?
C46 C47 1.365(9) . ?
C47 C48 1.366(9) . ?
