#------------------------------------------------------------------------------
#$Date: 2019-07-09 09:36:57 +0300 (Tue, 09 Jul 2019) $
#$Revision: 216858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/20/1552040.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_1552040
loop_
_publ_author_name
'Yang Li'
'Ying Li'
'Baomin Wang'
'Yi Luo'
'Dawei Yang'
'Peng Tong'
'Jinfeng Zhao'
'Lun Luo'
'Yuhan Zhou'
'Si Chen'
'Fang Cheng'
'Jingping Qu'
_publ_section_title
;
 Ammonia formation by a thiolate-bridged diiron amide complex as a
 nitrogenase mimic
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              320
_journal_page_last               326
_journal_paper_doi               10.1038/nchem.1594
_journal_volume                  5
_journal_year                    2013
_chemical_formula_sum            'C30 H44 F6 Fe2 N2 O P S2'
_chemical_formula_weight         769.46
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 97.181(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.782(8)
_cell_length_b                   11.971(9)
_cell_length_c                   27.44(2)
_cell_measurement_temperature    273(2)
_cell_volume                     3514(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            16579
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.7796
_exptl_absorpt_correction_T_min  0.7170
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6132
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0447
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                4861
_reflns_number_total             6132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1594-s3.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1552040
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.98447(4) 0.38477(3) 0.162071(16) 0.03360(16) Uani 1 1 d . . .
Fe2 Fe 0.71084(4) 0.37934(3) 0.193506(15) 0.03104(16) Uani 1 1 d . . .
S1 S 0.81867(7) 0.51201(6) 0.15256(3) 0.0347(2) Uani 1 1 d . . .
S2 S 0.80904(8) 0.27336(7) 0.13813(3) 0.0387(2) Uani 1 1 d . . .
P1 P 1.12174(17) 0.37871(9) 0.36659(5) 0.0819(4) Uani 1 1 d . . .
N1 N 0.8480(3) 0.3673(2) 0.23957(10) 0.0377(6) Uani 1 1 d . . .
N2 N 0.9609(3) 0.3690(2) 0.22647(11) 0.0400(7) Uani 1 1 d . . .
F1 F 1.1468(4) 0.4571(3) 0.32222(12) 0.1393(15) Uani 1 1 d . . .
F2 F 1.2597(5) 0.3811(5) 0.3858(2) 0.216(3) Uani 1 1 d . . .
F3 F 0.9808(5) 0.3798(5) 0.34393(17) 0.207(3) Uani 1 1 d . . .
F4 F 1.1334(6) 0.2798(4) 0.3322(2) 0.219(3) Uani 1 1 d . . .
F5 F 1.1052(6) 0.4803(3) 0.39760(15) 0.186(2) Uani 1 1 d . . .
F6 F 1.0941(6) 0.3016(3) 0.40825(14) 0.184(2) Uani 1 1 d . . .
C1 C 1.1001(3) 0.4805(3) 0.11890(13) 0.0466(8) Uani 1 1 d . . .
C2 C 1.0744(4) 0.3757(3) 0.09662(13) 0.0507(9) Uani 1 1 d . . .
C3 C 1.1210(3) 0.2920(3) 0.13161(15) 0.0561(10) Uani 1 1 d . . .
C4 C 1.1743(3) 0.3467(4) 0.17505(14) 0.0530(10) Uani 1 1 d . . .
C5 C 1.1594(3) 0.4641(3) 0.16778(12) 0.0487(9) Uani 1 1 d . . .
C6 C 1.0729(5) 0.5919(4) 0.09557(19) 0.0788(14) Uani 1 1 d . . .
H6A H 1.1417 0.6142 0.0787 0.118 Uiso 1 1 calc R . .
H6B H 1.0613 0.6460 0.1205 0.118 Uiso 1 1 calc R . .
H6C H 0.9983 0.5873 0.0726 0.118 Uiso 1 1 calc R . .
C7 C 1.0246(5) 0.3552(5) 0.04452(15) 0.0863(16) Uani 1 1 d . . .
H7A H 1.0920 0.3567 0.0247 0.129 Uiso 1 1 calc R . .
H7B H 0.9650 0.4122 0.0335 0.129 Uiso 1 1 calc R . .
H7C H 0.9846 0.2834 0.0416 0.129 Uiso 1 1 calc R . .
C8 C 1.1168(5) 0.1677(4) 0.1225(2) 0.0981(18) Uani 1 1 d . . .
H8A H 1.1898 0.1454 0.1082 0.147 Uiso 1 1 calc R . .
H8B H 1.0433 0.1496 0.1004 0.147 Uiso 1 1 calc R . .
H8C H 1.1146 0.1292 0.1530 0.147 Uiso 1 1 calc R . .
C9 C 1.2398(4) 0.2906(5) 0.22015(18) 0.0977(19) Uani 1 1 d . . .
H9A H 1.3271 0.2829 0.2170 0.147 Uiso 1 1 calc R . .
H9B H 1.2040 0.2181 0.2237 0.147 Uiso 1 1 calc R . .
H9C H 1.2301 0.3350 0.2486 0.147 Uiso 1 1 calc R . .
C10 C 1.2022(4) 0.5539(4) 0.20327(17) 0.0840(15) Uani 1 1 d . . .
H10A H 1.2854 0.5762 0.1986 0.126 Uiso 1 1 calc R . .
H10B H 1.2018 0.5267 0.2362 0.126 Uiso 1 1 calc R . .
H10C H 1.1470 0.6169 0.1980 0.126 Uiso 1 1 calc R . .
C11 C 0.5256(3) 0.3237(3) 0.16382(12) 0.0423(8) Uani 1 1 d . . .
C12 C 0.5672(3) 0.2752(3) 0.21057(13) 0.0460(8) Uani 1 1 d . . .
C13 C 0.5876(3) 0.3645(3) 0.24516(13) 0.0475(9) Uani 1 1 d . . .
C14 C 0.5643(3) 0.4680(3) 0.21915(12) 0.0438(8) Uani 1 1 d . . .
C15 C 0.5242(3) 0.4403(3) 0.16851(12) 0.0426(8) Uani 1 1 d . . .
C16 C 0.4819(4) 0.2582(4) 0.11822(15) 0.0690(12) Uani 1 1 d . . .
H16A H 0.3931 0.2473 0.1159 0.103 Uiso 1 1 calc R . .
H16B H 0.5230 0.1870 0.1197 0.103 Uiso 1 1 calc R . .
H16C H 0.5015 0.2985 0.0899 0.103 Uiso 1 1 calc R . .
C17 C 0.5760(4) 0.1520(4) 0.22136(19) 0.0779(14) Uani 1 1 d . . .
H17A H 0.4961 0.1249 0.2280 0.117 Uiso 1 1 calc R . .
H17B H 0.6369 0.1393 0.2495 0.117 Uiso 1 1 calc R . .
H17C H 0.6007 0.1133 0.1935 0.117 Uiso 1 1 calc R . .
C18 C 0.6214(4) 0.3512(5) 0.29956(14) 0.0800(14) Uani 1 1 d . . .
H18A H 0.5465 0.3464 0.3150 0.120 Uiso 1 1 calc R . .
H18B H 0.6697 0.4145 0.3123 0.120 Uiso 1 1 calc R . .
H18C H 0.6696 0.2843 0.3061 0.120 Uiso 1 1 calc R . .
C19 C 0.5720(4) 0.5826(4) 0.24111(18) 0.0735(13) Uani 1 1 d . . .
H19A H 0.4917 0.6034 0.2499 0.110 Uiso 1 1 calc R . .
H19B H 0.5967 0.6349 0.2176 0.110 Uiso 1 1 calc R . .
H19C H 0.6325 0.5829 0.2699 0.110 Uiso 1 1 calc R . .
C20 C 0.4821(3) 0.5233(3) 0.12915(14) 0.0612(11) Uani 1 1 d . . .
H20A H 0.3931 0.5326 0.1270 0.092 Uiso 1 1 calc R . .
H20B H 0.5035 0.4968 0.0983 0.092 Uiso 1 1 calc R . .
H20C H 0.5225 0.5936 0.1369 0.092 Uiso 1 1 calc R . .
C21 C 0.7603(3) 0.4699(3) 0.09180(11) 0.0382(7) Uani 1 1 d . . .
C22 C 0.7537(3) 0.3546(3) 0.08488(11) 0.0402(8) Uani 1 1 d . . .
C23 C 0.7061(4) 0.3125(4) 0.03914(13) 0.0592(10) Uani 1 1 d . . .
H23A H 0.7002 0.2357 0.0342 0.071 Uiso 1 1 calc R . .
C24 C 0.6677(5) 0.3847(4) 0.00107(14) 0.0729(14) Uani 1 1 d . . .
H24A H 0.6343 0.3565 -0.0293 0.087 Uiso 1 1 calc R . .
C25 C 0.6786(4) 0.4973(5) 0.00781(14) 0.0739(13) Uani 1 1 d . . .
H25A H 0.6554 0.5454 -0.0184 0.089 Uiso 1 1 calc R . .
C26 C 0.7241(3) 0.5406(3) 0.05372(13) 0.0556(10) Uani 1 1 d . . .
H26A H 0.7298 0.6175 0.0584 0.067 Uiso 1 1 calc R . .
C27 C 1.1434(16) 0.1226(11) -0.0530(6) 0.326(13) Uani 1 1 d D . .
H27A H 1.0573 0.1311 -0.0467 0.392 Uiso 1 1 calc R . .
H27B H 1.1486 0.1446 -0.0867 0.392 Uiso 1 1 calc R . .
C28 C 1.1791(14) 0.0149(10) -0.0463(6) 0.297(9) Uani 1 1 d D . .
H28A H 1.1615 -0.0274 -0.0765 0.356 Uiso 1 1 calc R . .
H28B H 1.1374 -0.0202 -0.0210 0.356 Uiso 1 1 calc R . .
C29 C 1.3101(13) 0.0231(9) -0.0316(5) 0.222(5) Uani 1 1 d . . .
H29A H 1.3366 -0.0294 -0.0054 0.267 Uiso 1 1 calc R . .
H29B H 1.3563 0.0083 -0.0590 0.267 Uiso 1 1 calc R . .
C30 C 1.3289(15) 0.1346(10) -0.0150(7) 0.293(10) Uani 1 1 d . . .
H30A H 1.3617 0.1352 0.0195 0.352 Uiso 1 1 calc R . .
H30B H 1.3888 0.1714 -0.0332 0.352 Uiso 1 1 calc R . .
O1 O 1.2188(12) 0.1889(6) -0.0219(4) 0.252(5) Uani 1 1 d . . .
H1 H 0.846(3) 0.359(2) 0.2697(13) 0.033(9) Uiso 1 1 d . . .
H2 H 1.010(3) 0.364(2) 0.2485(12) 0.029(9) Uiso 1 1 d . . .
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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 C4 93.70(14) . .
N2 Fe1 C3 121.32(15) . .
C4 Fe1 C3 39.60(15) . .
N2 Fe1 C5 101.95(13) . .
C4 Fe1 C5 39.85(16) . .
C3 Fe1 C5 66.48(16) . .
N2 Fe1 C2 159.38(14) . .
C4 Fe1 C2 66.14(15) . .
C3 Fe1 C2 39.47(14) . .
C5 Fe1 C2 65.80(14) . .
N2 Fe1 C1 138.36(14) . .
C4 Fe1 C1 65.60(14) . .
C3 Fe1 C1 65.15(16) . .
C5 Fe1 C1 39.14(13) . .
C2 Fe1 C1 38.20(13) . .
N2 Fe1 S1 88.77(9) . .
C4 Fe1 S1 151.96(12) . .
C3 Fe1 S1 149.84(12) . .
C5 Fe1 S1 112.38(12) . .
C2 Fe1 S1 110.99(11) . .
C1 Fe1 S1 94.52(11) . .
N2 Fe1 S2 90.41(10) . .
C4 Fe1 S2 131.71(13) . .
C3 Fe1 S2 99.73(12) . .
C5 Fe1 S2 164.90(10) . .
C2 Fe1 S2 99.79(11) . .
C1 Fe1 S2 130.68(11) . .
S1 Fe1 S2 76.12(7) . .
N1 Fe2 C13 93.04(14) . .
N1 Fe2 C12 110.92(14) . .
C13 Fe2 C12 40.19(14) . .
N1 Fe2 C14 112.74(14) . .
C13 Fe2 C14 40.36(14) . .
C12 Fe2 C14 67.40(16) . .
N1 Fe2 C11 149.86(13) . .
C13 Fe2 C11 65.78(14) . .
C12 Fe2 C11 39.20(13) . .
C14 Fe2 C11 65.40(14) . .
N1 Fe2 C15 152.10(13) . .
C13 Fe2 C15 66.15(14) . .
C12 Fe2 C15 65.59(14) . .
C14 Fe2 C15 39.44(13) . .
C11 Fe2 C15 37.73(15) . .
N1 Fe2 S2 90.78(10) . .
C13 Fe2 S2 141.47(11) . .
C12 Fe2 S2 103.38(12) . .
C14 Fe2 S2 156.40(10) . .
C11 Fe2 S2 93.45(10) . .
C15 Fe2 S2 117.10(10) . .
N1 Fe2 S1 88.73(10) . .
C13 Fe2 S1 142.07(11) . .
C12 Fe2 S1 160.33(10) . .
C14 Fe2 S1 104.96(11) . .
C11 Fe2 S1 121.26(10) . .
C15 Fe2 S1 96.71(10) . .
S2 Fe2 S1 76.29(6) . .
C21 S1 Fe2 96.82(12) . .
C21 S1 Fe1 95.52(11) . .
Fe2 S1 Fe1 85.58(6) . .
C22 S2 Fe2 95.97(12) . .
C22 S2 Fe1 95.41(12) . .
Fe2 S2 Fe1 85.64(6) . .
F5 P1 F2 88.2(3) . .
F5 P1 F6 91.0(3) . .
F2 P1 F6 91.5(3) . .
F5 P1 F4 176.1(3) . .
F2 P1 F4 94.4(4) . .
F6 P1 F4 91.8(3) . .
F5 P1 F3 92.3(3) . .
F2 P1 F3 176.7(3) . .
F6 P1 F3 91.8(3) . .
F4 P1 F3 85.0(3) . .
F5 P1 F1 90.0(2) . .
F2 P1 F1 90.1(3) . .
F6 P1 F1 178.2(3) . .
F4 P1 F1 87.1(3) . .
F3 P1 F1 86.6(2) . .
N2 N1 Fe2 120.5(2) . .
N1 N2 Fe1 120.9(2) . .
C2 C1 C5 109.1(3) . .
C2 C1 C6 126.4(4) . .
C5 C1 C6 124.6(4) . .
C2 C1 Fe1 70.7(2) . .
C5 C1 Fe1 68.38(19) . .
C6 C1 Fe1 128.0(3) . .
C1 C2 C3 107.4(3) . .
C1 C2 C7 126.4(4) . .
C3 C2 C7 125.7(4) . .
C1 C2 Fe1 71.14(19) . .
C3 C2 Fe1 68.4(2) . .
C7 C2 Fe1 131.9(3) . .
C4 C3 C2 108.2(3) . .
C4 C3 C8 126.6(4) . .
C2 C3 C8 125.3(4) . .
C4 C3 Fe1 69.6(2) . .
C2 C3 Fe1 72.1(2) . .
C8 C3 Fe1 125.4(3) . .
C3 C4 C5 108.1(3) . .
C3 C4 C9 125.8(4) . .
C5 C4 C9 126.0(4) . .
C3 C4 Fe1 70.8(2) . .
C5 C4 Fe1 70.66(19) . .
C9 C4 Fe1 126.0(3) . .
C1 C5 C4 107.3(3) . .
C1 C5 C10 125.7(4) . .
C4 C5 C10 127.0(4) . .
C1 C5 Fe1 72.48(19) . .
C4 C5 Fe1 69.49(19) . .
C10 C5 Fe1 125.4(3) . .
C15 C11 C12 109.1(3) . .
C15 C11 C16 126.2(3) . .
C12 C11 C16 124.5(3) . .
C15 C11 Fe2 71.28(18) . .
C12 C11 Fe2 67.39(18) . .
C16 C11 Fe2 130.7(2) . .
C13 C12 C11 107.3(3) . .
C13 C12 C17 127.0(4) . .
C11 C12 C17 125.5(4) . .
C13 C12 Fe2 69.23(19) . .
C11 C12 Fe2 73.41(19) . .
C17 C12 Fe2 126.8(3) . .
C12 C13 C14 108.2(3) . .
C12 C13 C18 125.5(4) . .
C14 C13 C18 126.2(4) . .
C12 C13 Fe2 70.58(19) . .
C14 C13 Fe2 70.88(18) . .
C18 C13 Fe2 126.4(3) . .
C13 C14 C15 107.0(3) . .
C13 C14 C19 126.4(3) . .
C15 C14 C19 126.5(4) . .
C13 C14 Fe2 68.76(19) . .
C15 C14 Fe2 73.01(19) . .
C19 C14 Fe2 126.4(3) . .
C11 C15 C14 108.2(3) . .
C11 C15 C20 126.9(3) . .
C14 C15 C20 124.8(3) . .
C11 C15 Fe2 70.99(18) . .
C14 C15 Fe2 67.55(18) . .
C20 C15 Fe2 129.6(2) . .
C26 C21 C22 120.4(3) . .
C26 C21 S1 125.2(3) . .
C22 C21 S1 114.5(2) . .
C23 C22 C21 119.3(3) . .
C23 C22 S2 125.9(3) . .
C21 C22 S2 114.8(2) . .
C24 C23 C22 119.9(4) . .
C25 C24 C23 120.3(4) . .
C24 C25 C26 120.3(4) . .
C21 C26 C25 119.8(4) . .
C28 C27 O1 109.5(11) . .
C27 C28 C29 103.2(12) . .
C30 C29 C28 104.7(10) . .
O1 C30 C29 108.8(13) . .
C30 O1 C27 104.7(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 1.826(3) .
Fe1 C4 2.084(4) .
Fe1 C3 2.099(4) .
Fe1 C5 2.100(4) .
Fe1 C2 2.147(4) .
Fe1 C1 2.154(3) .
Fe1 S1 2.3382(16) .
Fe1 S2 2.3404(16) .
Fe2 N1 1.827(3) .
Fe2 C13 2.068(4) .
Fe2 C12 2.086(3) .
Fe2 C14 2.096(3) .
Fe2 C11 2.166(3) .
Fe2 C15 2.169(3) .
Fe2 S2 2.3326(14) .
Fe2 S1 2.3373(14) .
S1 C21 1.780(3) .
S2 C22 1.794(3) .
P1 F5 1.507(4) .
P1 F2 1.514(6) .
P1 F6 1.527(4) .
P1 F4 1.528(4) .
P1 F3 1.568(5) .
P1 F1 1.587(4) .
N1 N2 1.312(4) .
C1 C2 1.408(5) .
C1 C5 1.425(5) .
C1 C6 1.493(5) .
C2 C3 1.435(5) .
C2 C7 1.483(6) .
C3 C4 1.417(6) .
C3 C8 1.508(6) .
C4 C5 1.426(6) .
C4 C9 1.504(5) .
C5 C10 1.485(5) .
C11 C15 1.402(5) .
C11 C12 1.428(5) .
C11 C16 1.502(5) .
C12 C13 1.427(5) .
C12 C17 1.505(6) .
C13 C14 1.437(5) .
C13 C18 1.500(5) .
C14 C15 1.441(5) .
C14 C19 1.496(5) .
C15 C20 1.495(5) .
C21 C26 1.363(5) .
C21 C22 1.394(5) .
C22 C23 1.390(5) .
C23 C24 1.379(6) .
C24 C25 1.363(6) .
C25 C26 1.394(5) .
C27 C28 1.352(12) .
C27 O1 1.359(13) .
C28 C29 1.423(14) .
C29 C30 1.416(13) .
C30 O1 1.346(15) .
