#------------------------------------------------------------------------------
#$Date: 2019-07-09 09:37:28 +0300 (Tue, 09 Jul 2019) $
#$Revision: 216861 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/20/1552043.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_1552043
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            'C66 H65 B F24 Fe2 N2 O2 S2'
_chemical_formula_weight         1560.83
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                113.607(2)
_cell_angle_beta                 96.424(2)
_cell_angle_gamma                108.902(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0962(3)
_cell_length_b                   17.5004(4)
_cell_length_c                   19.4221(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3705.95(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1456
_diffrn_reflns_av_sigmaI/netI    0.1630
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29166
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1088
_refine_ls_number_reflns         12965
_refine_ls_number_restraints     464
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0685
_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)+(0.0557P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.1932
_reflns_number_gt                5539
_reflns_number_total             12965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1594-s6.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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_cell_volume        3705.95(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1552043
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe2 Fe -0.95272(7) -0.73939(5) 1.43119(4) 0.0516(3) Uani 1 1 d . . .
Fe1 Fe -0.86620(7) -0.68564(6) 1.33036(4) 0.0542(3) Uani 1 1 d . . .
S1 S -0.92714(12) -0.60925(10) 1.42727(8) 0.0523(4) Uani 1 1 d . . .
S2 S -0.68923(13) -0.57433(11) 1.39902(9) 0.0699(5) Uani 1 1 d . . .
N1 N -0.8448(4) -0.7588(3) 1.3769(2) 0.0546(12) Uani 1 1 d . . .
H1A H -0.8500 -0.8161 1.3471 0.066 Uiso 1 1 calc R . .
N2 N -0.7938(4) -0.7127(3) 1.4578(2) 0.0592(13) Uani 1 1 d . . .
H2A H -0.7458 -0.6538 1.4783 0.071 Uiso 1 1 calc R . .
H2B H -0.7724 -0.7440 1.4792 0.071 Uiso 1 1 calc R . .
C1 C -1.1281(5) -0.8104(5) 1.4081(4) 0.0746(19) Uani 1 1 d . . .
C2 C -1.0856(5) -0.7375(4) 1.4843(4) 0.0645(17) Uani 1 1 d . . .
C3 C -1.0022(5) -0.7504(5) 1.5248(4) 0.0695(18) Uani 1 1 d . . .
C4 C -0.9957(6) -0.8318(5) 1.4741(4) 0.0760(19) Uani 1 1 d . . .
C5 C -1.0742(6) -0.8677(4) 1.4016(4) 0.0749(19) Uani 1 1 d . . .
C6 C -1.2299(6) -0.8270(6) 1.3502(4) 0.111(3) Uani 1 1 d . . .
H6A H -1.2967 -0.8633 1.3571 0.167 Uiso 1 1 calc R . .
H6B H -1.2257 -0.8586 1.2980 0.167 Uiso 1 1 calc R . .
H6C H -1.2321 -0.7697 1.3587 0.167 Uiso 1 1 calc R . .
C7 C -1.1275(6) -0.6649(5) 1.5179(5) 0.098(2) Uani 1 1 d . . .
H7A H -1.1895 -0.6860 1.5373 0.147 Uiso 1 1 calc R . .
H7B H -1.1520 -0.6503 1.4780 0.147 Uiso 1 1 calc R . .
H7C H -1.0683 -0.6114 1.5600 0.147 Uiso 1 1 calc R . .
C8 C -0.9343(6) -0.6901(6) 1.6110(4) 0.103(3) Uani 1 1 d . . .
H8A H -0.9759 -0.7090 1.6431 0.155 Uiso 1 1 calc R . .
H8B H -0.9206 -0.6276 1.6253 0.155 Uiso 1 1 calc R . .
H8C H -0.8639 -0.6957 1.6185 0.155 Uiso 1 1 calc R . .
C9 C -0.9251(7) -0.8755(5) 1.4954(5) 0.112(3) Uani 1 1 d . . .
H9A H -0.9667 -0.9163 1.5135 0.168 Uiso 1 1 calc R . .
H9B H -0.8581 -0.8293 1.5360 0.168 Uiso 1 1 calc R . .
H9C H -0.9050 -0.9091 1.4502 0.168 Uiso 1 1 calc R . .
C10 C -1.0995(7) -0.9586(5) 1.3334(5) 0.123(3) Uani 1 1 d . . .
H10A H -1.1603 -1.0053 1.3359 0.185 Uiso 1 1 calc R . .
H10B H -1.0340 -0.9720 1.3354 0.185 Uiso 1 1 calc R . .
H10C H -1.1203 -0.9565 1.2854 0.185 Uiso 1 1 calc R . .
C11 C -0.9849(7) -0.6964(6) 1.2396(3) 0.080(2) Uani 1 1 d . . .
C12 C -0.8767(8) -0.6384(5) 1.2481(4) 0.086(2) Uani 1 1 d . . .
C13 C -0.8097(6) -0.6935(6) 1.2303(4) 0.079(2) Uani 1 1 d . . .
C14 C -0.8831(7) -0.7814(5) 1.2149(3) 0.0688(18) Uani 1 1 d . . .
C15 C -0.9906(6) -0.7840(5) 1.2195(3) 0.077(2) Uani 1 1 d . . .
C16 C -1.0823(7) -0.6680(7) 1.2465(5) 0.142(4) Uani 1 1 d . . .
H16A H -1.1218 -0.6806 1.1959 0.213 Uiso 1 1 calc R . .
H16B H -1.0544 -0.6038 1.2814 0.213 Uiso 1 1 calc R . .
H16C H -1.1326 -0.7014 1.2667 0.213 Uiso 1 1 calc R . .
C17 C -0.8333(10) -0.5397(6) 1.2627(5) 0.172(5) Uani 1 1 d . . .
H17A H -0.8494 -0.5383 1.2139 0.258 Uiso 1 1 calc R . .
H17B H -0.7535 -0.5106 1.2864 0.258 Uiso 1 1 calc R . .
H17C H -0.8695 -0.5081 1.2970 0.258 Uiso 1 1 calc R . .
C18 C -0.6929(7) -0.6657(6) 1.2223(4) 0.132(3) Uani 1 1 d . . .
H18A H -0.6956 -0.6783 1.1691 0.198 Uiso 1 1 calc R . .
H18B H -0.6571 -0.6994 1.2363 0.198 Uiso 1 1 calc R . .
H18C H -0.6510 -0.6016 1.2562 0.198 Uiso 1 1 calc R . .
C19 C -0.8549(7) -0.8623(5) 1.1919(4) 0.113(3) Uani 1 1 d . . .
H19A H -0.8707 -0.8935 1.1360 0.170 Uiso 1 1 calc R . .
H19B H -0.8991 -0.9026 1.2094 0.170 Uiso 1 1 calc R . .
H19C H -0.7765 -0.8428 1.2154 0.170 Uiso 1 1 calc R . .
C20 C -1.0934(6) -0.8667(5) 1.1964(4) 0.116(3) Uani 1 1 d . . .
H20A H -1.1286 -0.8936 1.1414 0.174 Uiso 1 1 calc R . .
H20B H -1.1444 -0.8504 1.2252 0.174 Uiso 1 1 calc R . .
H20C H -1.0738 -0.9097 1.2075 0.174 Uiso 1 1 calc R . .
C21 C -0.8043(5) -0.5194(4) 1.5043(3) 0.0516(15) Uani 1 1 d . . .
C22 C -0.7019(5) -0.5043(4) 1.4905(3) 0.0597(16) Uani 1 1 d . . .
C23 C -0.6059(6) -0.4348(4) 1.5500(4) 0.081(2) Uani 1 1 d . . .
H23A H -0.5352 -0.4225 1.5416 0.097 Uiso 1 1 calc R . .
C24 C -0.6191(7) -0.3846(5) 1.6221(4) 0.089(2) Uani 1 1 d . . .
H24A H -0.5555 -0.3385 1.6620 0.107 Uiso 1 1 calc R . .
C25 C -0.7192(7) -0.3997(5) 1.6363(4) 0.086(2) Uani 1 1 d . . .
H25A H -0.7245 -0.3647 1.6855 0.103 Uiso 1 1 calc R . .
C26 C -0.8160(6) -0.4681(4) 1.5772(3) 0.0687(18) Uani 1 1 d . . .
H26A H -0.8864 -0.4792 1.5861 0.082 Uiso 1 1 calc R . .
C31 C -0.4224(4) -0.6969(4) 0.9335(3) 0.0514(15) Uani 1 1 d . . .
C32 C -0.3892(5) -0.6752(4) 1.0119(3) 0.0663(18) Uani 1 1 d . . .
H32A H -0.3995 -0.7218 1.0255 0.080 Uiso 1 1 calc R . .
C33 C -0.3414(6) -0.5858(5) 1.0697(3) 0.081(2) Uani 1 1 d . H .
C34 C -0.3227(6) -0.5143(5) 1.0523(4) 0.084(2) Uani 1 1 d . . .
H34A H -0.2889 -0.4541 1.0915 0.101 Uiso 1 1 calc R . .
C35 C -0.3554(5) -0.5345(4) 0.9755(4) 0.0690(18) Uani 1 1 d . F .
C36 C -0.4055(5) -0.6248(4) 0.9166(3) 0.0577(16) Uani 1 1 d . . .
H36A H -0.4280 -0.6368 0.8649 0.069 Uiso 1 1 calc R . .
C37 C -0.3094(17) -0.5682(11) 1.1531(6) 0.132(5) Uani 1 1 d . . .
C38 C -0.3373(12) -0.4597(6) 0.9526(6) 0.103(3) Uani 1 1 d . . .
C41 C -0.4714(5) -0.8209(4) 0.7804(3) 0.0500(14) Uani 1 1 d . . .
C42 C -0.3675(5) -0.7776(4) 0.7718(3) 0.0567(15) Uani 1 1 d . . .
H42A H -0.3089 -0.7343 0.8165 0.068 Uiso 1 1 calc R . .
C43 C -0.3479(5) -0.7962(4) 0.6996(4) 0.0593(16) Uani 1 1 d U D .
C44 C -0.4315(6) -0.8593(4) 0.6315(4) 0.0670(18) Uani 1 1 d . . .
H44A H -0.4183 -0.8710 0.5830 0.080 Uiso 1 1 calc R . .
C45 C -0.5355(6) -0.9049(4) 0.6372(3) 0.0616(17) Uani 1 1 d . . .
C46 C -0.5552(5) -0.8876(4) 0.7103(3) 0.0537(15) Uani 1 1 d . . .
H46A H -0.6252 -0.9208 0.7125 0.064 Uiso 1 1 calc R . .
C47 C -0.2385(8) -0.7497(7) 0.6939(5) 0.109(3) Uani 1 1 d DU . .
C48 C -0.6288(8) -0.9757(6) 0.5642(4) 0.092(2) Uani 1 1 d . . .
C51 C -0.4471(5) -0.8718(4) 0.8869(3) 0.0495(14) Uani 1 1 d . . .
C52 C -0.5142(5) -0.9608(4) 0.8701(3) 0.0554(15) Uani 1 1 d . . .
H52A H -0.5912 -0.9836 0.8483 0.066 Uiso 1 1 calc R . .
C53 C -0.4702(5) -1.0160(4) 0.8849(3) 0.0563(15) Uani 1 1 d . E .
C54 C -0.3575(5) -0.9869(4) 0.9155(3) 0.0653(17) Uani 1 1 d . . .
H54A H -0.3285 -1.0247 0.9252 0.078 Uiso 1 1 calc R . .
C55 C -0.2886(5) -0.9006(5) 0.9314(3) 0.0638(17) Uani 1 1 d . C .
C56 C -0.3323(5) -0.8451(4) 0.9167(3) 0.0564(15) Uani 1 1 d . . .
H56A H -0.2831 -0.7872 0.9271 0.068 Uiso 1 1 calc R . .
C57 C -0.1648(7) -0.8661(6) 0.9635(5) 0.093(2) Uani 1 1 d D . .
C58 C -0.5469(7) -1.1105(5) 0.8676(5) 0.088(2) Uani 1 1 d DU . .
C61 C -0.6243(4) -0.8224(3) 0.8653(3) 0.0475(14) Uani 1 1 d . . .
C62 C -0.6704(5) -0.8444(4) 0.9200(3) 0.0524(15) Uani 1 1 d . . .
H62A H -0.6284 -0.8571 0.9525 0.063 Uiso 1 1 calc R . .
C63 C -0.7730(5) -0.8480(4) 0.9277(3) 0.0503(14) Uani 1 1 d . I .
C64 C -0.8393(5) -0.8293(4) 0.8811(3) 0.0595(16) Uani 1 1 d . . .
H64A H -0.9098 -0.8314 0.8863 0.071 Uiso 1 1 calc R . .
C65 C -0.7959(5) -0.8072(4) 0.8267(3) 0.0559(16) Uani 1 1 d . G .
C66 C -0.6909(5) -0.8029(3) 0.8198(3) 0.0514(14) Uani 1 1 d . . .
H66A H -0.6638 -0.7863 0.7834 0.062 Uiso 1 1 calc R . .
C67 C -0.8158(8) -0.8679(6) 0.9880(5) 0.077(2) Uani 1 1 d . . .
C68 C -0.8653(7) -0.7849(7) 0.7752(5) 0.078(2) Uani 1 1 d . . .
C71 C -0.6316(10) -0.8388(8) 1.3665(7) 0.173(5) Uani 1 1 d D . .
H71A H -0.5905 -0.8002 1.4213 0.207 Uiso 1 1 calc R . .
H71B H -0.6252 -0.8013 1.3402 0.207 Uiso 1 1 calc R . .
C72 C -0.5912(13) -0.9092(13) 1.3299(11) 0.245(9) Uani 1 1 d D . .
H72A H -0.5575 -0.8992 1.2906 0.294 Uiso 1 1 calc R . .
H72B H -0.5334 -0.9046 1.3691 0.294 Uiso 1 1 calc R . .
C73 C -0.6755(16) -0.9951(10) 1.2956(11) 0.234(10) Uani 1 1 d D . .
H73A H -0.6907 -1.0236 1.2391 0.281 Uiso 1 1 calc R . .
H73B H -0.6567 -1.0336 1.3147 0.281 Uiso 1 1 calc R . .
C74 C -0.7639(11) -0.9791(7) 1.3178(8) 0.164(5) Uani 1 1 d D . .
H74A H -0.7859 -1.0074 1.3508 0.197 Uiso 1 1 calc R . .
H74B H -0.8268 -1.0079 1.2717 0.197 Uiso 1 1 calc R . .
C83 C -0.5443(14) -0.5973(11) 1.7026(7) 0.243(8) Uani 1 1 d D . .
H83A H -0.4894 -0.5362 1.7389 0.292 Uiso 1 1 calc R A 1
H83B H -0.6017 -0.6160 1.7269 0.292 Uiso 1 1 calc R A 1
C84 C -0.5933(12) -0.6013(8) 1.6295(9) 0.230(8) Uani 1 1 d D J .
H84A H -0.6536 -0.5805 1.6338 0.276 Uiso 1 1 calc R B 1
H84B H -0.5371 -0.5647 1.6141 0.276 Uiso 1 1 calc R B 1
B1 B -0.4929(5) -0.8053(4) 0.8655(3) 0.0491(17) Uani 1 1 d . . .
O1 O -0.7421(6) -0.8883(4) 1.3576(4) 0.1195(19) Uani 1 1 d . . .
F10 F -0.7261(5) -0.9692(4) 0.5700(3) 0.165(3) Uani 1 1 d . . .
F11 F -0.6453(5) -1.0593(3) 0.5507(3) 0.148(2) Uani 1 1 d . . .
F12 F -0.6110(4) -0.9721(3) 0.5013(2) 0.1131(16) Uani 1 1 d . . .
F4 F -0.1227(15) -0.7840(12) 1.0253(15) 0.139(10) Uani 0.50(3) 1 d PDU C 1
F5 F -0.1086(15) -0.859(3) 0.9149(12) 0.147(10) Uani 0.50(3) 1 d PDU C 1
F6 F -0.1333(12) -0.9140(15) 0.9934(18) 0.127(8) Uani 0.50(3) 1 d PDU C 1
F7 F -0.2151(8) -0.7907(8) 0.6261(5) 0.141(4) Uani 0.618(8) 1 d PDU D 1
F8 F -0.2134(9) -0.6660(7) 0.7045(9) 0.156(4) Uani 0.618(8) 1 d PDU D 1
F9 F -0.1517(6) -0.7404(9) 0.7468(6) 0.133(3) Uani 0.618(8) 1 d PDU D 1
F13 F -0.6366(10) -1.1100(7) 0.9008(8) 0.145(4) Uani 0.620(12) 1 d PDU E 1
F14 F -0.5060(10) -1.1556(8) 0.8906(11) 0.200(9) Uani 0.620(12) 1 d PDU E 1
F15 F -0.6058(11) -1.1631(6) 0.7932(4) 0.123(4) Uani 0.620(12) 1 d PDU E 1
F16 F -0.277(2) -0.465(2) 0.900(2) 0.155(10) Uani 0.47(2) 1 d PU F 1
F17 F -0.4352(19) -0.4676(19) 0.9150(19) 0.151(10) Uani 0.47(2) 1 d PU F 1
F18 F -0.291(4) -0.3828(15) 1.0086(14) 0.189(15) Uani 0.47(2) 1 d PU F 1
F22 F -0.844(2) -0.7037(10) 0.7982(11) 0.147(10) Uani 0.58(2) 1 d PU G 1
F23 F -0.8513(19) -0.8184(17) 0.7023(7) 0.121(6) Uani 0.58(2) 1 d PU G 1
F24 F -0.9753(10) -0.833(2) 0.7579(16) 0.149(9) Uani 0.58(2) 1 d PU G 1
F1 F -0.341(5) -0.625(3) 1.1631(19) 0.16(2) Uani 0.30(2) 1 d PU H 1
F2 F -0.185(2) -0.522(4) 1.1786(16) 0.181(16) Uani 0.30(2) 1 d PU H 1
F3 F -0.329(5) -0.500(4) 1.1971(15) 0.158(15) Uani 0.30(2) 1 d PU H 1
F19 F -0.9094(8) -0.9458(6) 0.9584(4) 0.127(4) Uani 0.823(14) 1 d PU I 1
F20 F -0.8550(8) -0.8084(6) 1.0323(4) 0.099(3) Uani 0.823(14) 1 d PU I 1
F21 F -0.7412(7) -0.8659(9) 1.0411(6) 0.119(4) Uani 0.823(14) 1 d PU I 1
C81 C -0.5650(18) -0.7190(12) 1.6058(9) 0.380(14) Uani 1 1 d DU J 1
H81C H -0.5197 -0.7339 1.5703 0.456 Uiso 1 1 calc R J 1
H81D H -0.6096 -0.7746 1.6070 0.456 Uiso 1 1 calc R J 1
C82 C -0.4945(15) -0.6573(12) 1.6794(10) 0.323(14) Uani 1 1 d D J 1
H82C H -0.4931 -0.6856 1.7132 0.388 Uiso 1 1 calc R J 1
H82D H -0.4186 -0.6281 1.6778 0.388 Uiso 1 1 calc R J 1
O2 O -0.6329(7) -0.6914(6) 1.5779(4) 0.189(4) Uani 1 1 d D J 1
F4' F -0.1088(15) -0.806(2) 0.943(2) 0.150(10) Uani 0.50(3) 1 d PDU C 2
F5' F -0.1315(13) -0.9333(9) 0.933(3) 0.175(12) Uani 0.50(3) 1 d PDU C 2
F6' F -0.1353(18) -0.832(3) 1.0377(8) 0.197(13) Uani 0.50(3) 1 d PDU C 2
F7' F -0.2475(13) -0.7234(15) 0.6378(10) 0.150(5) Uani 0.382(8) 1 d PDU D 2
F8' F -0.1763(15) -0.6659(11) 0.7551(8) 0.147(5) Uani 0.382(8) 1 d PDU D 2
F9' F -0.1791(14) -0.7960(11) 0.6800(14) 0.148(5) Uani 0.382(8) 1 d PDU D 2
F13' F -0.6534(10) -1.1288(10) 0.8506(13) 0.112(5) Uani 0.380(12) 1 d PDU E 2
F14' F -0.5235(16) -1.1214(11) 0.9284(7) 0.107(5) Uani 0.380(12) 1 d PDU E 2
F15' F -0.5277(18) -1.1704(9) 0.8103(10) 0.126(5) Uani 0.380(12) 1 d PDU E 2
F16' F -0.2275(18) -0.3978(17) 0.980(2) 0.163(9) Uani 0.53(2) 1 d PU F 2
F17' F -0.378(4) -0.4803(10) 0.8856(11) 0.208(15) Uani 0.53(2) 1 d PU F 2
F18' F -0.3756(19) -0.3984(13) 1.0005(15) 0.134(7) Uani 0.53(2) 1 d PU F 2
F22' F -0.924(3) -0.743(3) 0.8136(16) 0.130(10) Uani 0.42(2) 1 d PU G 2
F23' F -0.7993(18) -0.719(2) 0.762(2) 0.127(10) Uani 0.42(2) 1 d PU G 2
F24' F -0.927(3) -0.8469(14) 0.7139(17) 0.142(13) Uani 0.42(2) 1 d PU G 2
F1' F -0.266(2) -0.6203(19) 1.1643(9) 0.194(12) Uani 0.70(2) 1 d PU H 2
F2' F -0.2574(19) -0.4862(13) 1.2041(9) 0.172(9) Uani 0.70(2) 1 d PU H 2
F3' F -0.4077(17) -0.5982(19) 1.1761(8) 0.180(8) Uani 0.70(2) 1 d PU H 2
F19' F -0.799(4) -0.939(3) 0.985(2) 0.098(12) Uani 0.177(14) 1 d PU I 2
F20' F -0.901(4) -0.869(5) 0.995(3) 0.139(16) Uani 0.177(14) 1 d PU I 2
F21' F -0.742(5) -0.797(4) 1.052(3) 0.22(2) Uani 0.177(14) 1 d PU I 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
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 Fe2 N2 42.94(17) . .
N1 Fe2 C3 139.3(2) . .
N2 Fe2 C3 103.9(2) . .
N1 Fe2 C4 108.2(2) . .
N2 Fe2 C4 94.4(2) . .
C3 Fe2 C4 40.0(3) . .
N1 Fe2 C5 106.9(3) . .
N2 Fe2 C5 121.4(3) . .
C3 Fe2 C5 66.3(3) . .
C4 Fe2 C5 39.7(2) . .
N1 Fe2 C1 134.7(3) . .
N2 Fe2 C1 158.8(2) . .
C3 Fe2 C1 65.4(3) . .
C4 Fe2 C1 65.4(3) . .
C5 Fe2 C1 38.2(2) . .
N1 Fe2 C2 172.1(2) . .
N2 Fe2 C2 140.5(2) . .
C3 Fe2 C2 39.2(2) . .
C4 Fe2 C2 66.1(3) . .
C5 Fe2 C2 65.2(3) . .
C1 Fe2 C2 38.6(2) . .
N1 Fe2 S1 93.04(14) . .
N2 Fe2 S1 94.28(15) . .
C3 Fe2 S1 116.4(2) . .
C4 Fe2 S1 156.3(2) . .
C5 Fe2 S1 143.3(2) . .
C1 Fe2 S1 106.8(2) . .
C2 Fe2 S1 93.64(18) . .
N1 Fe2 Fe1 44.96(13) . .
N2 Fe2 Fe1 72.84(14) . .
C3 Fe2 Fe1 167.5(2) . .
C4 Fe2 Fe1 150.7(2) . .
C5 Fe2 Fe1 125.9(2) . .
C1 Fe2 Fe1 121.51(18) . .
C2 Fe2 Fe1 138.92(17) . .
S1 Fe2 Fe1 52.82(5) . .
N1 Fe1 C12 159.8(3) . .
N1 Fe1 C11 138.8(3) . .
C12 Fe1 C11 38.8(3) . .
N1 Fe1 C13 119.8(3) . .
C12 Fe1 C13 40.9(3) . .
C11 Fe1 C13 65.9(3) . .
N1 Fe1 C14 94.7(2) . .
C12 Fe1 C14 65.9(3) . .
C11 Fe1 C14 64.1(3) . .
C13 Fe1 C14 38.8(2) . .
N1 Fe1 C15 103.6(3) . .
C12 Fe1 C15 65.2(3) . .
C11 Fe1 C15 38.0(3) . .
C13 Fe1 C15 65.3(3) . .
C14 Fe1 C15 38.3(2) . .
N1 Fe1 S1 92.47(14) . .
C12 Fe1 S1 107.6(3) . .
C11 Fe1 S1 95.4(2) . .
C13 Fe1 S1 146.9(2) . .
C14 Fe1 S1 155.3(2) . .
C15 Fe1 S1 117.0(2) . .
N1 Fe1 S2 92.00(14) . .
C12 Fe1 S2 91.6(2) . .
C11 Fe1 S2 128.7(3) . .
C13 Fe1 S2 84.4(2) . .
C14 Fe1 S2 115.7(2) . .
C15 Fe1 S2 149.7(2) . .
S1 Fe1 S2 87.61(6) . .
N1 Fe1 Fe2 44.52(14) . .
C12 Fe1 Fe2 150.9(3) . .
C11 Fe1 Fe2 115.4(2) . .
C13 Fe1 Fe2 159.5(2) . .
C14 Fe1 Fe2 121.6(2) . .
C15 Fe1 Fe2 102.4(2) . .
S1 Fe1 Fe2 52.64(5) . .
S2 Fe1 Fe2 106.83(5) . .
C21 S1 Fe2 108.80(18) . .
C21 S1 Fe1 106.7(2) . .
Fe2 S1 Fe1 74.53(5) . .
C22 S2 Fe1 105.4(2) . .
N2 N1 Fe2 70.2(3) . .
N2 N1 Fe1 116.0(3) . .
Fe2 N1 Fe1 90.52(19) . .
N1 N2 Fe2 66.9(3) . .
C5 C1 C2 109.1(6) . .
C5 C1 C6 127.6(7) . .
C2 C1 C6 122.5(7) . .
C5 C1 Fe2 69.5(4) . .
C2 C1 Fe2 70.8(4) . .
C6 C1 Fe2 133.6(5) . .
C1 C2 C3 107.0(6) . .
C1 C2 C7 126.5(6) . .
C3 C2 C7 126.4(6) . .
C1 C2 Fe2 70.6(4) . .
C3 C2 Fe2 67.8(4) . .
C7 C2 Fe2 130.5(5) . .
C2 C3 C4 108.4(6) . .
C2 C3 C8 126.3(7) . .
C4 C3 C8 125.1(7) . .
C2 C3 Fe2 73.0(4) . .
C4 C3 Fe2 70.0(4) . .
C8 C3 Fe2 125.7(5) . .
C3 C4 C5 107.2(6) . .
C3 C4 C9 126.2(7) . .
C5 C4 C9 126.5(7) . .
C3 C4 Fe2 70.0(4) . .
C5 C4 Fe2 71.3(4) . .
C9 C4 Fe2 127.4(5) . .
C1 C5 C4 108.3(6) . .
C1 C5 C10 127.8(7) . .
C4 C5 C10 123.6(7) . .
C1 C5 Fe2 72.2(4) . .
C4 C5 Fe2 69.0(4) . .
C10 C5 Fe2 129.2(5) . .
C15 C11 C12 110.2(7) . .
C15 C11 C16 125.8(8) . .
C12 C11 C16 123.9(9) . .
C15 C11 Fe1 72.8(4) . .
C12 C11 Fe1 69.2(4) . .
C16 C11 Fe1 127.7(5) . .
C11 C12 C13 107.2(7) . .
C11 C12 C17 129.0(9) . .
C13 C12 C17 123.4(9) . .
C11 C12 Fe1 72.0(4) . .
C13 C12 Fe1 71.1(4) . .
C17 C12 Fe1 127.6(5) . .
C14 C13 C12 105.2(7) . .
C14 C13 C18 126.7(8) . .
C12 C13 C18 127.8(8) . .
C14 C13 Fe1 70.7(4) . .
C12 C13 Fe1 68.0(4) . .
C18 C13 Fe1 129.8(5) . .
C15 C14 C13 110.4(7) . .
C15 C14 C19 123.9(7) . .
C13 C14 C19 125.5(8) . .
C15 C14 Fe1 72.3(4) . .
C13 C14 Fe1 70.6(4) . .
C19 C14 Fe1 127.0(4) . .
C11 C15 C14 107.0(7) . .
C11 C15 C20 126.4(8) . .
C14 C15 C20 126.1(8) . .
C11 C15 Fe1 69.2(4) . .
C14 C15 Fe1 69.4(4) . .
C20 C15 Fe1 132.7(5) . .
C22 C21 C26 121.6(5) . .
C22 C21 S1 119.0(4) . .
C26 C21 S1 119.4(5) . .
C21 C22 C23 119.4(6) . .
C21 C22 S2 120.4(4) . .
C23 C22 S2 120.1(5) . .
C24 C23 C22 118.2(7) . .
C25 C24 C23 122.7(7) . .
C24 C25 C26 119.8(7) . .
C25 C26 C21 118.3(6) . .
C36 C31 C32 116.9(5) . .
C36 C31 B1 122.3(5) . .
C32 C31 B1 120.4(5) . .
C33 C32 C31 121.2(6) . .
C34 C33 C32 121.5(6) . .
C34 C33 C37 120.6(8) . .
C32 C33 C37 117.9(9) . .
C35 C34 C33 118.0(6) . .
C34 C35 C36 121.0(6) . .
C34 C35 C38 120.5(7) . .
C36 C35 C38 118.5(6) . .
C31 C36 C35 121.4(5) . .
F1 C37 F2' 127(2) . .
F1 C37 F3 114(4) . .
F2' C37 F3 40(2) . .
F1 C37 F1' 47(4) . .
F2' C37 F1' 112.0(17) . .
F3 C37 F1' 135.7(19) . .
F1 C37 F3' 52(4) . .
F2' C37 F3' 103.4(18) . .
F3 C37 F3' 69(3) . .
F1' C37 F3' 97(2) . .
F1 C37 F2 114(4) . .
F2' C37 F2 58(2) . .
F3 C37 F2 98(3) . .
F1' C37 F2 69(2) . .
F3' C37 F2 145.6(14) . .
F1 C37 C33 116(2) . .
F2' C37 C33 116.6(15) . .
F3 C37 C33 109(2) . .
F1' C37 C33 115.2(13) . .
F3' C37 C33 109.7(14) . .
F2 C37 C33 104.6(15) . .
F17' C38 F18 127.9(16) . .
F17' C38 F17 47(2) . .
F18 C38 F17 108(2) . .
F17' C38 F16 57.4(19) . .
F18 C38 F16 108(2) . .
F17 C38 F16 103.8(17) . .
F17' C38 F16' 111(2) . .
F18 C38 F16' 49.8(15) . .
F17 C38 F16' 136.2(15) . .
F16 C38 F16' 62.7(16) . .
F17' C38 F18' 109(2) . .
F18 C38 F18' 45.6(17) . .
F17 C38 F18' 68.0(14) . .
F16 C38 F18' 138.5(14) . .
F16' C38 F18' 94.4(14) . .
F17' C38 C35 118.3(10) . .
F18 C38 C35 113.3(15) . .
F17 C38 C35 110.6(13) . .
F16 C38 C35 112.3(12) . .
F16' C38 C35 113.0(13) . .
F18' C38 C35 108.4(13) . .
C42 C41 C46 115.5(5) . .
C42 C41 B1 123.1(5) . .
C46 C41 B1 121.1(5) . .
C43 C42 C41 122.8(5) . .
C44 C43 C42 121.2(6) . .
C44 C43 C47 118.2(6) . .
C42 C43 C47 120.6(6) . .
C43 C44 C45 118.1(6) . .
C44 C45 C46 120.9(5) . .
C44 C45 C48 119.9(6) . .
C46 C45 C48 119.1(7) . .
C45 C46 C41 121.5(6) . .
F9' C47 F8 129.1(12) . .
F9' C47 F7' 108.1(12) . .
F8 C47 F7' 53.2(8) . .
F9' C47 F7 52.0(9) . .
F8 C47 F7 103.6(9) . .
F7' C47 F7 58.7(9) . .
F9' C47 F8' 109.1(12) . .
F8 C47 F8' 46.1(8) . .
F7' C47 F8' 97.7(11) . .
F7 C47 F8' 128.1(10) . .
F9' C47 F9 53.6(9) . .
F8 C47 F9 103.3(9) . .
F7' C47 F9 135.3(10) . .
F7 C47 F9 101.3(9) . .
F8' C47 F9 61.6(9) . .
F9' C47 C43 114.6(11) . .
F8 C47 C43 116.4(9) . .
F7' C47 C43 110.9(10) . .
F7 C47 C43 116.5(8) . .
F8' C47 C43 115.1(10) . .
F9 C47 C43 113.8(8) . .
F12 C48 F11 105.0(6) . .
F12 C48 F10 108.1(7) . .
F11 C48 F10 105.7(8) . .
F12 C48 C45 113.9(7) . .
F11 C48 C45 112.4(7) . .
F10 C48 C45 111.2(6) . .
C56 C51 C52 114.7(5) . .
C56 C51 B1 120.5(5) . .
C52 C51 B1 124.5(5) . .
C53 C52 C51 122.2(5) . .
C54 C53 C52 121.5(6) . .
C54 C53 C58 118.7(6) . .
C52 C53 C58 119.9(6) . .
C53 C54 C55 118.2(6) . .
C54 C55 C56 120.6(5) . .
C54 C55 C57 120.3(6) . .
C56 C55 C57 119.1(6) . .
C55 C56 C51 122.9(6) . .
F6' C57 F5 131.6(15) . .
F6' C57 F4' 109.1(14) . .
F5 C57 F4' 39.1(11) . .
F6' C57 F5' 109.0(12) . .
F5 C57 F5' 67.0(11) . .
F4' C57 F5' 104.3(12) . .
F6' C57 F6 63.0(14) . .
F5 C57 F6 107.9(12) . .
F4' C57 F6 131.9(12) . .
F5' C57 F6 48.2(12) . .
F6' C57 F4 41.8(14) . .
F5 C57 F4 105.8(13) . .
F4' C57 F4 71.1(11) . .
F5' C57 F4 136.0(13) . .
F6 C57 F4 101.2(11) . .
F6' C57 C55 111.9(12) . .
F5 C57 C55 114.4(11) . .
F4' C57 C55 112.3(11) . .
F5' C57 C55 110.0(10) . .
F6 C57 C55 114.4(9) . .
F4 C57 C55 112.0(10) . .
F14 C58 F14' 38.9(10) . .
F14 C58 F13' 123.2(12) . .
F14' C58 F13' 107.0(12) . .
F14 C58 F15' 68.8(10) . .
F14' C58 F15' 107.4(11) . .
F13' C58 F15' 108.7(10) . .
F14 C58 F15 108.7(9) . .
F14' C58 F15 136.9(10) . .
F13' C58 F15 62.6(8) . .
F15' C58 F15 49.6(8) . .
F14 C58 F13 103.9(11) . .
F14' C58 F13 73.7(10) . .
F13' C58 F13 37.3(8) . .
F15' C58 F13 135.8(10) . .
F15 C58 F13 98.4(8) . .
F14 C58 C53 118.3(8) . .
F14' C58 C53 108.4(9) . .
F13' C58 C53 115.5(9) . .
F15' C58 C53 109.6(9) . .
F15 C58 C53 113.7(7) . .
F13 C58 C53 111.6(7) . .
C66 C61 C62 115.1(5) . .
C66 C61 B1 122.7(5) . .
C62 C61 B1 121.5(5) . .
C63 C62 C61 123.1(5) . .
C62 C63 C64 121.1(6) . .
C62 C63 C67 121.1(6) . .
C64 C63 C67 117.7(6) . .
C65 C64 C63 117.0(6) . .
C66 C65 C64 121.4(5) . .
C66 C65 C68 120.0(7) . .
C64 C65 C68 118.6(6) . .
C65 C66 C61 122.3(6) . .
F20' C67 F19' 115(3) . .
F20' C67 F21 123(2) . .
F19' C67 F21 55.0(18) . .
F20' C67 F21' 106(4) . .
F19' C67 F21' 106(3) . .
F21 C67 F21' 51(3) . .
F20' C67 F20 44(4) . .
F19' C67 F20 138.0(13) . .
F21 C67 F20 102.3(8) . .
F21' C67 F20 64(3) . .
F20' C67 F19 57(4) . .
F19' C67 F19 65(2) . .
F21 C67 F19 110.4(9) . .
F21' C67 F19 146(3) . .
F20 C67 F19 99.6(9) . .
F20' C67 C63 120(2) . .
F19' C67 C63 107.5(13) . .
F21 C67 C63 115.2(7) . .
F21' C67 C63 101(3) . .
F20 C67 C63 114.4(8) . .
F19 C67 C63 113.3(6) . .
F24' C68 F22 126.9(13) . .
F24' C68 F22' 108.9(16) . .
F22 C68 F22' 55.8(12) . .
F24' C68 F24 52.3(14) . .
F22 C68 F24 110.6(14) . .
F22' C68 F24 62.3(12) . .
F24' C68 F23' 108.5(19) . .
F22 C68 F23' 44.5(12) . .
F22' C68 F23' 99.6(16) . .
F24 C68 F23' 136.6(13) . .
F24' C68 F23 47.8(16) . .
F22 C68 F23 107.5(15) . .
F22' C68 F23 139.6(10) . .
F24 C68 F23 99.5(13) . .
F23' C68 F23 68.2(14) . .
F24' C68 C65 116.8(11) . .
F22 C68 C65 115.9(9) . .
F22' C68 C65 110.9(10) . .
F24 C68 C65 112.5(10) . .
F23' C68 C65 110.8(11) . .
F23 C68 C65 109.4(8) . .
O1 C71 C72 102.9(11) . .
C73 C72 C71 112.3(13) . .
C74 C73 C72 102.7(12) . .
C73 C74 O1 113.6(11) . .
C82 C83 C84 103.0(12) . .
O2 C84 C83 103.2(9) . .
C51 B1 C41 104.4(4) . .
C51 B1 C61 115.2(5) . .
C41 B1 C61 112.7(4) . .
C51 B1 C31 110.5(4) . .
C41 B1 C31 111.6(5) . .
C61 B1 C31 102.6(4) . .
C74 O1 C71 108.2(8) . .
O2 C81 C82 114.8(11) . .
C83 C82 C81 100.8(11) . .
C81 O2 C84 103.4(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe2 N1 1.892(5) .
Fe2 N2 1.937(5) .
Fe2 C3 2.055(6) .
Fe2 C4 2.056(7) .
Fe2 C5 2.086(6) .
Fe2 C1 2.121(6) .
Fe2 C2 2.122(6) .
Fe2 S1 2.2260(17) .
Fe2 Fe1 2.6990(11) .
Fe1 N1 1.907(4) .
Fe1 C12 2.082(7) .
Fe1 C11 2.119(6) .
Fe1 C13 2.126(7) .
Fe1 C14 2.127(6) .
Fe1 C15 2.165(6) .
Fe1 S1 2.2314(17) .
Fe1 S2 2.2906(18) .
S1 C21 1.799(6) .
S2 C22 1.772(6) .
N1 N2 1.402(5) .
C1 C5 1.379(9) .
C1 C2 1.403(9) .
C1 C6 1.509(8) .
C2 C3 1.403(8) .
C2 C7 1.488(8) .
C3 C4 1.407(9) .
C3 C8 1.534(9) .
C4 C5 1.408(9) .
C4 C9 1.496(9) .
C5 C10 1.506(9) .
C11 C15 1.396(9) .
C11 C12 1.396(10) .
C11 C16 1.513(10) .
C12 C13 1.471(10) .
C12 C17 1.524(10) .
C13 C14 1.411(9) .
C13 C18 1.494(10) .
C14 C15 1.408(9) .
C14 C19 1.486(9) .
C15 C20 1.480(9) .
C21 C22 1.360(8) .
C21 C26 1.397(8) .
C22 C23 1.397(8) .
C23 C24 1.388(9) .
C24 C25 1.334(9) .
C25 C26 1.396(8) .
C31 C36 1.384(7) .
C31 C32 1.390(7) .
C31 B1 1.668(8) .
C32 C33 1.379(8) .
C33 C34 1.378(9) .
C33 C37 1.503(13) .
C34 C35 1.367(8) .
C35 C36 1.396(7) .
C35 C38 1.503(10) .
C37 F1 1.05(4) .
C37 F2' 1.26(2) .
C37 F3 1.29(4) .
C37 F1' 1.29(2) .
C37 F3' 1.42(3) .
C37 F2 1.48(3) .
C38 F17' 1.20(2) .
C38 F18 1.23(2) .
C38 F17 1.34(2) .
C38 F16 1.35(2) .
C38 F16' 1.37(2) .
C38 F18' 1.39(2) .
C41 C42 1.392(8) .
C41 C46 1.409(7) .
C41 B1 1.636(8) .
C42 C43 1.380(8) .
C43 C44 1.375(8) .
C43 C47 1.442(10) .
C44 C45 1.380(8) .
C45 C46 1.401(8) .
C45 C48 1.504(9) .
C47 F9' 1.272(13) .
C47 F8 1.315(11) .
C47 F7' 1.348(13) .
C47 F7 1.349(10) .
C47 F8' 1.357(13) .
C47 F9 1.365(10) .
C48 F12 1.292(8) .
C48 F11 1.314(9) .
C48 F10 1.329(9) .
C51 C56 1.395(7) .
C51 C52 1.396(7) .
C51 B1 1.636(8) .
C52 C53 1.376(7) .
C53 C54 1.365(8) .
C53 C58 1.503(9) .
C54 C55 1.367(8) .
C55 C56 1.379(8) .
C55 C57 1.490(9) .
C57 F6' 1.272(14) .
C57 F5 1.281(13) .
C57 F4' 1.304(14) .
C57 F5' 1.324(14) .
C57 F6 1.330(12) .
C57 F4 1.330(14) .
C58 F14 1.269(10) .
C58 F14' 1.290(12) .
C58 F13' 1.297(13) .
C58 F15' 1.303(12) .
C58 F15 1.325(10) .
C58 F13 1.403(11) .
C61 C66 1.385(7) .
C61 C62 1.401(7) .
C61 B1 1.647(8) .
C62 C63 1.353(7) .
C63 C64 1.389(7) .
C63 C67 1.468(9) .
C64 C65 1.381(8) .
C65 C66 1.377(8) .
C65 C68 1.522(8) .
C67 F20' 1.13(4) .
C67 F19' 1.30(3) .
C67 F21 1.320(10) .
C67 F21' 1.32(5) .
C67 F20 1.347(11) .
C67 F19 1.350(11) .
C68 F24' 1.194(18) .
C68 F22 1.227(15) .
C68 F22' 1.314(18) .
C68 F24 1.331(15) .
C68 F23' 1.33(2) .
C68 F23 1.358(15) .
C71 O1 1.374(11) .
C71 C72 1.451(13) .
C72 C73 1.371(14) .
C73 C74 1.353(13) .
C74 O1 1.371(11) .
C83 C82 1.365(13) .
C83 C84 1.455(12) .
C84 O2 1.359(11) .
C81 O2 1.304(10) .
C81 C82 1.373(12) .
