#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:07:30 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179277 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/97/4319737.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_4319737
loop_
_publ_author_name
'Richard D. Adams'
'Bo Qu'
'Mark D. Smith'
_publ_section_title
;
 New Route to Dehydroannulenes by Coupling Linear Polyynes Using Ruthenium
 Carbonyl
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2932
_journal_page_last               2934
_journal_paper_doi               10.1021/ic001132w
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C69 H36 Cl2 Fe4 O12 Ru4'
_chemical_formula_weight         1755.56
_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                 107.262(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.222(4)
_cell_length_b                   10.121(2)
_cell_length_c                   31.938(7)
_cell_measurement_reflns_used    4365
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.04
_cell_measurement_theta_min      2.43
_cell_volume                     6551(2)
_computing_cell_refinement       'SAINT+ NT V5.0 (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.0 (Bruker, 1998)'
_computing_data_reduction        'SAINT+ NT V5.0'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX 1K'
_diffrn_measurement_method       '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  0.1338
_diffrn_reflns_av_sigmaI/netI    0.1639
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            28526
_diffrn_reflns_theta_full        23.38
_diffrn_reflns_theta_max         23.38
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        -0.02
_exptl_absorpt_coefficient_mu    1.898
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         9419
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [0.00000+1.00000exp(5.03(sinθ/λ)²)]/ 
   [σ²(Fo²)+0.0000+0.0000*P+(0.0230P)²+0.0000sinθ/λ] 
 where P = 0.33333Fo² + 0.66667Fc² 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                3859
_reflns_number_total             9419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001132w.cif
_cod_data_source_block           bo02b1t
_cod_database_code               4319737
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
Ru1 Ru 0.23121(5) 0.66505(9) 0.10707(3) 0.0571(3) Uani 1 1 d . . .
Ru2 Ru 0.26444(5) 0.47174(10) 0.05781(3) 0.0591(3) Uani 1 1 d . . .
Ru3 Ru 0.19468(6) 0.66409(10) 0.36131(3) 0.0690(3) Uani 1 1 d . . .
Ru4 Ru 0.22497(6) 0.48060(10) 0.42651(3) 0.0695(3) Uani 1 1 d . . .
Fe1 Fe 0.09050(10) 0.21870(18) 0.07758(6) 0.0721(5) Uani 1 1 d . . .
Fe2 Fe 0.45835(10) 0.40509(19) 0.17761(6) 0.0737(6) Uani 1 1 d . . .
Fe3 Fe 0.06375(10) 0.2091(2) 0.32514(6) 0.0865(7) Uani 1 1 d . . .
Fe4 Fe 0.43941(10) 0.4802(2) 0.40758(6) 0.0763(5) Uani 1 1 d . . .
C1 C 0.1933(6) 0.4449(10) 0.0905(3) 0.058(3) Uani 1 1 d . . .
C2 C 0.2149(6) 0.4677(11) 0.1359(3) 0.058(3) Uani 1 1 d . . .
C3 C 0.1780(5) 0.4535(10) 0.1677(3) 0.053(3) Uani 1 1 d . . .
C4 C 0.1648(6) 0.4449(11) 0.2012(4) 0.055(3) Uani 1 1 d . . .
C5 C 0.1610(6) 0.4440(10) 0.2434(4) 0.059(3) Uani 1 1 d . . .
C6 C 0.1675(6) 0.4455(10) 0.2826(4) 0.059(3) Uani 1 1 d . . .
C7 C 0.1951(6) 0.4691(11) 0.3295(3) 0.052(3) Uani 1 1 d . . .
C8 C 0.1677(6) 0.4384(11) 0.3641(4) 0.064(3) Uani 1 1 d . . .
C9 C 0.2890(6) 0.5307(10) 0.3912(3) 0.061(3) Uani 1 1 d . . .
C10 C 0.2628(6) 0.5176(11) 0.3454(3) 0.063(3) Uani 1 1 d . . .
C11 C 0.2943(6) 0.5409(11) 0.3115(4) 0.065(3) Uani 1 1 d . . .
C12 C 0.3101(5) 0.5455(11) 0.2784(4) 0.059(3) Uani 1 1 d . . .
C13 C 0.3137(6) 0.5447(11) 0.2369(3) 0.057(3) Uani 1 1 d . . .
C14 C 0.3076(6) 0.5350(10) 0.1992(4) 0.056(3) Uani 1 1 d . . .
C15 C 0.2848(5) 0.5090(10) 0.1535(3) 0.047(3) Uani 1 1 d . . .
C16 C 0.3193(6) 0.5068(10) 0.1216(3) 0.054(3) Uani 1 1 d . . .
C20 C 0.1241(6) 0.4034(10) 0.0685(3) 0.054(3) Uani 1 1 d . . .
C21 C 0.1047(6) 0.3299(12) 0.0281(3) 0.065(3) Uani 1 1 d . . .
H21 H 0.1317 0.3073 0.0110 0.078 Uiso 1 1 calc R . .
C22 C 0.0365(7) 0.2983(14) 0.0190(4) 0.086(4) Uani 1 1 d . . .
H22 H 0.0106 0.2529 -0.0053 0.103 Uiso 1 1 calc R . .
C23 C 0.0154(7) 0.3486(14) 0.0540(5) 0.085(4) Uani 1 1 d . . .
H23 H -0.0268 0.3412 0.0568 0.102 Uiso 1 1 calc R . .
C24 C 0.0679(6) 0.4102(12) 0.0831(4) 0.069(3) Uani 1 1 d . . .
H24 H 0.0665 0.4508 0.1090 0.083 Uiso 1 1 calc R . .
C25 C 0.1498(6) 0.0591(11) 0.0840(5) 0.093(5) Uani 1 1 d G . .
H25 H 0.1794 0.0441 0.0681 0.112 Uiso 1 1 calc R . .
C26 C 0.0844(7) 0.0194(10) 0.0720(4) 0.102(5) Uani 1 1 d G . .
H26 H 0.0624 -0.0269 0.0467 0.123 Uiso 1 1 calc R . .
C27 C 0.0574(6) 0.0606(11) 0.1043(5) 0.122(7) Uani 1 1 d G . .
H27 H 0.0141 0.0470 0.1045 0.146 Uiso 1 1 calc R . .
C28 C 0.1061(9) 0.1258(10) 0.1362(4) 0.124(7) Uani 1 1 d G . .
H28 H 0.1013 0.1636 0.1616 0.149 Uiso 1 1 calc R . .
C29 C 0.1632(6) 0.1249(10) 0.1236(4) 0.100(5) Uani 1 1 d G . .
H29 H 0.2035 0.1619 0.1391 0.119 Uiso 1 1 calc R . .
C30 C 0.3920(6) 0.5262(11) 0.1363(3) 0.052(3) Uani 1 1 d . . .
C31 C 0.4308(6) 0.5951(12) 0.1732(4) 0.068(3) Uani 1 1 d . . .
H31 H 0.4151 0.6393 0.1937 0.082 Uiso 1 1 calc R . .
C32 C 0.4982(7) 0.5856(13) 0.1741(5) 0.083(4) Uani 1 1 d . . .
H32 H 0.5340 0.6240 0.1947 0.100 Uiso 1 1 calc R . .
C33 C 0.5011(7) 0.5097(14) 0.1389(4) 0.078(4) Uani 1 1 d . . .
H33 H 0.5392 0.4871 0.1319 0.094 Uiso 1 1 calc R . .
C34 C 0.4359(6) 0.4719(13) 0.1152(3) 0.070(3) Uani 1 1 d . . .
H34 H 0.4240 0.4203 0.0899 0.084 Uiso 1 1 calc R . .
C35 C 0.4098(7) 0.2544(19) 0.1959(7) 0.152(10) Uani 1 1 d G . .
H35 H 0.3644 0.2412 0.1863 0.183 Uiso 1 1 calc R . .
C36 C 0.4433(12) 0.3241(16) 0.2319(6) 0.149(11) Uani 1 1 d G . .
H36 H 0.4250 0.3673 0.2512 0.178 Uiso 1 1 calc R . .
C37 C 0.5084(10) 0.3200(17) 0.2348(5) 0.151(9) Uani 1 1 d G . .
H37 H 0.5424 0.3598 0.2564 0.181 Uiso 1 1 calc R . .
C38 C 0.5150(9) 0.2477(19) 0.2006(8) 0.167(13) Uani 1 1 d G . .
H38 H 0.5544 0.2291 0.1947 0.200 Uiso 1 1 calc R . .
C39 C 0.4541(14) 0.2071(12) 0.1766(5) 0.158(11) Uani 1 1 d G . .
H39 H 0.4444 0.1559 0.1513 0.190 Uiso 1 1 calc R . .
C40 C 0.3566(7) 0.5817(11) 0.4094(4) 0.064(3) Uani 1 1 d . . .
C41 C 0.3973(8) 0.6574(13) 0.3884(4) 0.081(4) Uani 1 1 d . . .
H41 H 0.3843 0.6870 0.3595 0.097 Uiso 1 1 calc R . .
C42 C 0.4584(7) 0.6780(13) 0.4185(4) 0.082(4) Uani 1 1 d . . .
H42 H 0.4921 0.7283 0.4136 0.098 Uiso 1 1 calc R . .
C43 C 0.4617(8) 0.6131(13) 0.4570(4) 0.088(4) Uani 1 1 d . . .
H43 H 0.4986 0.6081 0.4815 0.106 Uiso 1 1 calc R . .
C44 C 0.3994(8) 0.5550(12) 0.4530(4) 0.076(4) Uani 1 1 d . . .
H44 H 0.3880 0.5079 0.4747 0.092 Uiso 1 1 calc R . .
C45 C 0.4088(6) 0.3079(16) 0.3750(8) 0.147(9) Uani 1 1 d G . .
H45 H 0.3650 0.2831 0.3625 0.176 Uiso 1 1 calc R . .
C46 C 0.4473(11) 0.2784(11) 0.4166(7) 0.130(8) Uani 1 1 d G . .
H46 H 0.4343 0.2301 0.4373 0.156 Uiso 1 1 calc R . .
C47 C 0.5086(9) 0.3326(15) 0.4222(4) 0.113(6) Uani 1 1 d G . .
H47 H 0.5443 0.3275 0.4474 0.135 Uiso 1 1 calc R . .
C48 C 0.5078(8) 0.3956(13) 0.3841(6) 0.123(6) Uani 1 1 d G . .
H48 H 0.5429 0.4407 0.3789 0.148 Uiso 1 1 calc R . .
C49 C 0.4461(10) 0.3803(16) 0.3549(4) 0.130(8) Uani 1 1 d G . .
H49 H 0.4321 0.4133 0.3264 0.156 Uiso 1 1 calc R . .
C50 C 0.0981(4) 0.3835(7) 0.3533(3) 0.063(3) Uani 1 1 d G . .
C51 C 0.0448(5) 0.4033(7) 0.3139(2) 0.097(5) Uani 1 1 d G . .
H51 H 0.0468 0.4511 0.2895 0.116 Uiso 1 1 calc R . .
C52 C -0.0122(4) 0.3363(9) 0.3188(3) 0.118(6) Uani 1 1 d G . .
H52 H -0.0536 0.3331 0.2981 0.141 Uiso 1 1 calc R . .
C53 C 0.0059(5) 0.2751(7) 0.3612(3) 0.093(5) Uani 1 1 d G . .
H53 H -0.0217 0.2253 0.3728 0.111 Uiso 1 1 calc R . .
C54 C 0.0741(5) 0.3044(7) 0.3825(2) 0.079(4) Uani 1 1 d G . .
H54 H 0.0984 0.2767 0.4104 0.095 Uiso 1 1 calc R . .
C55 C 0.1335(6) 0.1154(9) 0.3067(4) 0.191(15) Uani 1 1 d G . .
H55 H 0.1750 0.1488 0.3085 0.230 Uiso 1 1 calc R . .
C56 C 0.1178(7) 0.0432(8) 0.3376(4) 0.248(18) Uani 1 1 d G . .
H56 H 0.1466 0.0179 0.3645 0.297 Uiso 1 1 calc R . .
C57 C 0.0530(7) 0.0140(7) 0.3228(5) 0.31(3) Uani 1 1 d G . .
H57 H 0.0293 -0.0350 0.3376 0.371 Uiso 1 1 calc R . .
C58 C 0.0286(6) 0.0682(10) 0.2827(4) 0.32(3) Uani 1 1 d G . .
H58 H -0.0149 0.0632 0.2650 0.381 Uiso 1 1 calc R . .
C59 C 0.0784(7) 0.1309(10) 0.2728(4) 0.218(15) Uani 1 1 d G . .
H59 H 0.0752 0.1768 0.2470 0.261 Uiso 1 1 calc R . .
C61 C 0.1936(7) 0.7559(12) 0.1471(4) 0.070(4) Uani 1 1 d . . .
C62 C 0.1706(7) 0.7232(12) 0.0530(5) 0.077(4) Uani 1 1 d . . .
C63 C 0.2893(7) 0.8030(13) 0.1075(4) 0.076(4) Uani 1 1 d . . .
C71 C 0.2864(7) 0.2963(14) 0.0539(4) 0.079(4) Uani 1 1 d . . .
C72 C 0.2033(8) 0.4905(13) -0.0002(4) 0.081(4) Uani 1 1 d . . .
C73 C 0.3318(7) 0.5455(14) 0.0340(4) 0.077(4) Uani 1 1 d . . .
C81 C 0.1763(7) 0.7543(14) 0.3069(5) 0.084(4) Uani 1 1 d . . .
C82 C 0.1145(11) 0.7102(15) 0.3720(7) 0.138(8) Uani 1 1 d . . .
C83 C 0.2387(9) 0.8032(12) 0.3944(5) 0.096(5) Uani 1 1 d . . .
C91 C 0.2578(8) 0.3090(14) 0.4420(4) 0.080(4) Uani 1 1 d . . .
C92 C 0.1518(8) 0.4748(14) 0.4511(4) 0.090(5) Uani 1 1 d . . .
C93 C 0.2722(8) 0.5743(15) 0.4782(5) 0.091(5) Uani 1 1 d . . .
O61 O 0.1698(5) 0.8060(10) 0.1706(3) 0.111(4) Uani 1 1 d . . .
O62 O 0.1327(5) 0.7550(10) 0.0216(3) 0.109(4) Uani 1 1 d . . .
O63 O 0.3296(5) 0.8824(10) 0.1111(3) 0.107(3) Uani 1 1 d . . .
O71 O 0.2995(6) 0.1859(10) 0.0544(3) 0.120(4) Uani 1 1 d . . .
O72 O 0.1682(5) 0.5110(11) -0.0343(3) 0.103(3) Uani 1 1 d . . .
O73 O 0.3659(5) 0.5935(11) 0.0179(3) 0.110(4) Uani 1 1 d . . .
O81 O 0.1638(6) 0.8030(10) 0.2720(3) 0.109(4) Uani 1 1 d . . .
O82 O 0.0658(9) 0.7298(15) 0.3783(7) 0.219(9) Uani 1 1 d . . .
O83 O 0.2704(7) 0.8872(11) 0.4162(4) 0.146(5) Uani 1 1 d . . .
O91 O 0.2813(7) 0.2060(11) 0.4491(4) 0.133(5) Uani 1 1 d . . .
O92 O 0.1111(6) 0.4843(11) 0.4675(3) 0.115(4) Uani 1 1 d . . .
O93 O 0.2972(7) 0.6343(12) 0.5092(4) 0.131(5) Uani 1 1 d . . .
C100 C 0.3030 0.0316 0.2622 0.35(3) Uani 1 1 d . . .
Cl1 Cl 0.3143(5) -0.0403(13) 0.3098(5) 0.386(11) Uani 0.80 1 d PD . .
Cl2 Cl 0.2786(5) 0.1818(9) 0.2545(3) 0.246(5) Uani 0.80 1 d PD . .
Cl3 Cl 0.3197(11) -0.0540(16) 0.2220(6) 0.321(16) Uani 0.40 1 d PD . .
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'
O O 0.0106 0.0060 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C63 Ru1 C62 92.4(6) . . ?
C63 Ru1 C61 92.4(5) . . ?
C62 Ru1 C61 98.8(6) . . ?
C63 Ru1 C15 108.7(5) . . ?
C62 Ru1 C15 152.9(5) . . ?
C61 Ru1 C15 97.3(4) . . ?
C63 Ru1 C2 147.0(5) . . ?
C62 Ru1 C2 119.6(5) . . ?
C61 Ru1 C2 90.4(4) . . ?
C15 Ru1 C2 38.4(4) . . ?
C63 Ru1 C1 152.4(5) . . ?
C62 Ru1 C1 89.7(5) . . ?
C61 Ru1 C1 114.5(5) . . ?
C15 Ru1 C1 63.7(4) . . ?
C2 Ru1 C1 35.1(3) . . ?
C63 Ru1 C16 91.3(5) . . ?
C62 Ru1 C16 131.0(5) . . ?
C61 Ru1 C16 129.9(4) . . ?
C15 Ru1 C16 35.5(3) . . ?
C2 Ru1 C16 62.5(4) . . ?
C1 Ru1 C16 67.1(4) . . ?
C63 Ru1 Ru2 105.0(4) . . ?
C62 Ru1 Ru2 85.4(4) . . ?
C61 Ru1 Ru2 162.0(4) . . ?
C15 Ru1 Ru2 73.0(2) . . ?
C2 Ru1 Ru2 72.5(3) . . ?
C1 Ru1 Ru2 47.8(3) . . ?
C16 Ru1 Ru2 46.7(2) . . ?
C71 Ru2 C72 98.1(6) . . ?
C71 Ru2 C73 96.4(6) . . ?
C72 Ru2 C73 87.1(5) . . ?
C71 Ru2 C16 98.8(5) . . ?
C72 Ru2 C16 163.0(5) . . ?
C73 Ru2 C16 93.2(5) . . ?
C71 Ru2 C1 98.2(5) . . ?
C72 Ru2 C1 96.5(5) . . ?
C73 Ru2 C1 164.3(5) . . ?
C16 Ru2 C1 79.0(4) . . ?
C71 Ru2 Ru1 147.2(4) . . ?
C72 Ru2 Ru1 105.5(4) . . ?
C73 Ru2 Ru1 107.1(4) . . ?
C16 Ru2 Ru1 58.2(3) . . ?
C1 Ru2 Ru1 57.2(3) . . ?
C83 Ru3 C81 95.1(6) . . ?
C83 Ru3 C82 92.2(8) . . ?
C81 Ru3 C82 95.5(7) . . ?
C83 Ru3 C7 150.7(6) . . ?
C81 Ru3 C7 92.1(5) . . ?
C82 Ru3 C7 115.3(6) . . ?
C83 Ru3 C10 112.7(6) . . ?
C81 Ru3 C10 94.7(5) . . ?
C82 Ru3 C10 152.1(6) . . ?
C7 Ru3 C10 38.3(4) . . ?
C83 Ru3 C8 143.6(5) . . ?
C81 Ru3 C8 120.9(5) . . ?
C82 Ru3 C8 89.4(5) . . ?
C7 Ru3 C8 36.1(3) . . ?
C10 Ru3 C8 63.1(4) . . ?
C83 Ru3 C9 88.9(5) . . ?
C81 Ru3 C9 124.3(5) . . ?
C82 Ru3 C9 140.0(6) . . ?
C7 Ru3 C9 63.9(4) . . ?
C10 Ru3 C9 35.6(4) . . ?
C8 Ru3 C9 67.6(4) . . ?
C83 Ru3 Ru4 96.8(4) . . ?
C81 Ru3 Ru4 165.1(4) . . ?
C82 Ru3 Ru4 92.9(5) . . ?
C7 Ru3 Ru4 73.2(3) . . ?
C10 Ru3 Ru4 72.5(3) . . ?
C8 Ru3 Ru4 46.8(3) . . ?
C9 Ru3 Ru4 47.3(3) . . ?
C91 Ru4 C93 99.9(6) . . ?
C91 Ru4 C92 98.3(6) . . ?
C93 Ru4 C92 86.8(6) . . ?
C91 Ru4 C8 97.5(5) . . ?
C93 Ru4 C8 162.3(5) . . ?
C92 Ru4 C8 94.1(5) . . ?
C91 Ru4 C9 96.8(5) . . ?
C93 Ru4 C9 95.0(5) . . ?
C92 Ru4 C9 164.3(5) . . ?
C8 Ru4 C9 79.5(5) . . ?
C91 Ru4 Ru3 144.7(3) . . ?
C93 Ru4 Ru3 105.4(4) . . ?
C92 Ru4 Ru3 107.1(4) . . ?
C8 Ru4 Ru3 57.4(3) . . ?
C9 Ru4 Ru3 57.3(3) . . ?
C26 Fe1 C25 40.0(2) . . ?
C26 Fe1 C24 162.5(5) . . ?
C25 Fe1 C24 156.5(6) . . ?
C26 Fe1 C29 67.2(3) . . ?
C25 Fe1 C29 40.0(2) . . ?
C24 Fe1 C29 122.5(5) . . ?
C26 Fe1 C27 39.9(2) . . ?
C25 Fe1 C27 67.1(3) . . ?
C24 Fe1 C27 126.7(5) . . ?
C29 Fe1 C27 67.0(3) . . ?
C26 Fe1 C21 120.2(5) . . ?
C25 Fe1 C21 106.9(5) . . ?
C24 Fe1 C21 68.3(5) . . ?
C29 Fe1 C21 124.6(6) . . ?
C27 Fe1 C21 155.6(6) . . ?
C26 Fe1 C23 126.1(5) . . ?
C25 Fe1 C23 162.2(6) . . ?
C24 Fe1 C23 39.6(5) . . ?
C29 Fe1 C23 156.6(6) . . ?
C27 Fe1 C23 109.5(5) . . ?
C21 Fe1 C23 68.5(5) . . ?
C26 Fe1 C28 67.0(3) . . ?
C25 Fe1 C28 67.1(3) . . ?
C24 Fe1 C28 109.9(5) . . ?
C29 Fe1 C28 39.9(2) . . ?
C27 Fe1 C28 39.8(2) . . ?
C21 Fe1 C28 161.9(6) . . ?
C23 Fe1 C28 122.4(6) . . ?
C26 Fe1 C22 107.9(5) . . ?
C25 Fe1 C22 124.8(6) . . ?
C24 Fe1 C22 67.6(5) . . ?
C29 Fe1 C22 161.5(6) . . ?
C27 Fe1 C22 121.6(6) . . ?
C21 Fe1 C22 40.9(4) . . ?
C23 Fe1 C22 40.6(5) . . ?
C28 Fe1 C22 156.6(6) . . ?
C26 Fe1 C20 155.6(5) . . ?
C25 Fe1 C20 120.7(5) . . ?
C24 Fe1 C20 40.4(4) . . ?
C29 Fe1 C20 108.0(4) . . ?
C27 Fe1 C20 162.5(5) . . ?
C21 Fe1 C20 41.3(4) . . ?
C23 Fe1 C20 68.0(5) . . ?
C28 Fe1 C20 125.7(5) . . ?
C22 Fe1 C20 68.7(5) . . ?
C38 Fe2 C31 157.2(9) . . ?
C38 Fe2 C39 39.6(2) . . ?
C31 Fe2 C39 161.3(9) . . ?
C38 Fe2 C37 39.5(3) . . ?
C31 Fe2 C37 122.6(7) . . ?
C39 Fe2 C37 66.2(4) . . ?
C38 Fe2 C35 66.2(4) . . ?
C31 Fe2 C35 125.5(8) . . ?
C39 Fe2 C35 39.3(2) . . ?
C37 Fe2 C35 65.9(4) . . ?
C38 Fe2 C36 66.0(4) . . ?
C31 Fe2 C36 109.3(5) . . ?
C39 Fe2 C36 65.9(4) . . ?
C37 Fe2 C36 39.3(3) . . ?
C35 Fe2 C36 39.1(3) . . ?
C38 Fe2 C32 121.5(7) . . ?
C31 Fe2 C32 41.4(5) . . ?
C39 Fe2 C32 156.3(9) . . ?
C37 Fe2 C32 108.6(6) . . ?
C35 Fe2 C32 162.0(9) . . ?
C36 Fe2 C32 125.8(8) . . ?
C38 Fe2 C33 108.1(5) . . ?
C31 Fe2 C33 68.4(5) . . ?
C39 Fe2 C33 122.5(7) . . ?
C37 Fe2 C33 124.3(7) . . ?
C35 Fe2 C33 157.8(9) . . ?
C36 Fe2 C33 160.4(9) . . ?
C32 Fe2 C33 39.6(5) . . ?
C38 Fe2 C34 124.6(7) . . ?
C31 Fe2 C34 68.4(5) . . ?
C39 Fe2 C34 108.8(5) . . ?
C37 Fe2 C34 160.6(8) . . ?
C35 Fe2 C34 123.1(7) . . ?
C36 Fe2 C34 158.0(9) . . ?
C32 Fe2 C34 68.0(5) . . ?
C33 Fe2 C34 40.9(5) . . ?
C38 Fe2 C30 160.9(9) . . ?
C31 Fe2 C30 40.8(4) . . ?
C39 Fe2 C30 125.0(7) . . ?
C37 Fe2 C30 157.6(8) . . ?
C35 Fe2 C30 109.2(5) . . ?
C36 Fe2 C30 123.0(6) . . ?
C32 Fe2 C30 68.9(5) . . ?
C33 Fe2 C30 68.9(5) . . ?
C34 Fe2 C30 40.8(4) . . ?
C58 Fe3 C59 40.28(11) . . ?
C58 Fe3 C57 39.92(11) . . ?
C59 Fe3 C57 67.07(15) . . ?
C58 Fe3 C55 67.13(15) . . ?
C59 Fe3 C55 39.94(10) . . ?
C57 Fe3 C55 66.53(17) . . ?
C58 Fe3 C56 66.74(16) . . ?
C59 Fe3 C56 66.69(16) . . ?
C57 Fe3 C56 39.46(12) . . ?
C55 Fe3 C56 39.40(12) . . ?
C58 Fe3 C51 124.9(4) . . ?
C59 Fe3 C51 108.4(4) . . ?
C57 Fe3 C51 161.3(5) . . ?
C55 Fe3 C51 122.6(4) . . ?
C56 Fe3 C51 157.4(4) . . ?
C58 Fe3 C50 163.7(4) . . ?
C59 Fe3 C50 127.4(4) . . ?
C57 Fe3 C50 155.4(5) . . ?
C55 Fe3 C50 110.3(3) . . ?
C56 Fe3 C50 122.3(4) . . ?
C51 Fe3 C50 41.64(11) . . ?
C58 Fe3 C52 105.4(4) . . ?
C59 Fe3 C52 119.7(4) . . ?
C57 Fe3 C52 123.3(4) . . ?
C55 Fe3 C52 156.0(4) . . ?
C56 Fe3 C52 160.6(4) . . ?
C51 Fe3 C52 41.57(13) . . ?
C50 Fe3 C52 70.10(17) . . ?
C58 Fe3 C54 153.0(4) . . ?
C59 Fe3 C54 164.7(4) . . ?
C57 Fe3 C54 119.3(4) . . ?
C55 Fe3 C54 127.2(4) . . ?
C56 Fe3 C54 108.5(4) . . ?
C51 Fe3 C54 70.04(15) . . ?
C50 Fe3 C54 41.55(11) . . ?
C52 Fe3 C54 69.92(16) . . ?
C58 Fe3 C53 117.6(4) . . ?
C59 Fe3 C53 153.4(4) . . ?
C57 Fe3 C53 105.5(3) . . ?
C55 Fe3 C53 162.5(5) . . ?
C56 Fe3 C53 124.7(4) . . ?
C51 Fe3 C53 69.95(17) . . ?
C50 Fe3 C53 70.01(15) . . ?
C52 Fe3 C53 41.40(12) . . ?
C54 Fe3 C53 41.47(10) . . ?
C49 Fe4 C48 39.9(3) . . ?
C49 Fe4 C43 159.0(8) . . ?
C48 Fe4 C43 123.2(7) . . ?
C49 Fe4 C41 109.2(5) . . ?
C48 Fe4 C41 124.7(6) . . ?
C43 Fe4 C41 67.9(5) . . ?
C49 Fe4 C45 39.7(2) . . ?
C48 Fe4 C45 66.5(4) . . ?
C43 Fe4 C45 159.2(9) . . ?
C41 Fe4 C45 124.1(7) . . ?
C49 Fe4 C44 159.4(8) . . ?
C48 Fe4 C44 157.7(7) . . ?
C43 Fe4 C44 41.0(5) . . ?
C41 Fe4 C44 69.1(5) . . ?
C45 Fe4 C44 123.1(7) . . ?
C49 Fe4 C42 125.2(7) . . ?
C48 Fe4 C42 110.6(6) . . ?
C43 Fe4 C42 39.5(5) . . ?
C41 Fe4 C42 39.7(5) . . ?
C45 Fe4 C42 160.0(8) . . ?
C44 Fe4 C42 67.5(5) . . ?
C49 Fe4 C47 66.3(4) . . ?
C48 Fe4 C47 39.4(2) . . ?
C43 Fe4 C47 108.8(6) . . ?
C41 Fe4 C47 160.2(8) . . ?
C45 Fe4 C47 65.8(4) . . ?
C44 Fe4 C47 122.1(6) . . ?
C42 Fe4 C47 125.6(7) . . ?
C49 Fe4 C40 123.5(6) . . ?
C48 Fe4 C40 160.5(7) . . ?
C43 Fe4 C40 69.4(6) . . ?
C41 Fe4 C40 42.0(5) . . ?
C45 Fe4 C40 107.3(5) . . ?
C44 Fe4 C40 41.4(5) . . ?
C42 Fe4 C40 68.5(5) . . ?
C47 Fe4 C40 157.0(7) . . ?
C49 Fe4 C46 66.1(4) . . ?
C48 Fe4 C46 66.0(4) . . ?
C43 Fe4 C46 124.1(7) . . ?
C41 Fe4 C46 159.0(8) . . ?
C45 Fe4 C46 39.1(2) . . ?
C44 Fe4 C46 107.7(5) . . ?
C42 Fe4 C46 159.9(8) . . ?
C47 Fe4 C46 39.0(2) . . ?
C40 Fe4 C46 121.8(6) . . ?
C2 C1 C20 120.5(10) . . ?
C2 C1 Ru2 115.5(9) . . ?
C20 C1 Ru2 124.0(7) . . ?
C2 C1 Ru1 68.3(6) . . ?
C20 C1 Ru1 126.3(8) . . ?
Ru2 C1 Ru1 75.1(3) . . ?
C1 C2 C3 128.5(11) . . ?
C1 C2 C15 114.9(9) . . ?
C3 C2 C15 116.6(9) . . ?
C1 C2 Ru1 76.6(6) . . ?
C3 C2 Ru1 123.2(8) . . ?
C15 C2 Ru1 69.5(6) . . ?
C4 C3 C2 162.1(12) . . ?
C3 C4 C5 169.5(13) . . ?
C6 C5 C4 170.5(13) . . ?
C5 C6 C7 161.3(12) . . ?
C8 C7 C6 128.9(11) . . ?
C8 C7 C10 113.0(10) . . ?
C6 C7 C10 117.7(9) . . ?
C8 C7 Ru3 77.4(6) . . ?
C6 C7 Ru3 124.1(7) . . ?
C10 C7 Ru3 71.3(6) . . ?
C7 C8 C50 119.7(10) . . ?
C7 C8 Ru4 116.5(9) . . ?
C50 C8 Ru4 123.7(7) . . ?
C7 C8 Ru3 66.4(6) . . ?
C50 C8 Ru3 125.1(7) . . ?
Ru4 C8 Ru3 75.8(4) . . ?
C10 C9 C40 118.7(11) . . ?
C10 C9 Ru4 115.0(9) . . ?
C40 C9 Ru4 126.3(8) . . ?
C10 C9 Ru3 67.0(7) . . ?
C40 C9 Ru3 124.6(8) . . ?
Ru4 C9 Ru3 75.3(4) . . ?
C9 C10 C11 129.3(12) . . ?
C9 C10 C7 115.8(10) . . ?
C11 C10 C7 114.9(10) . . ?
C9 C10 Ru3 77.4(7) . . ?
C11 C10 Ru3 122.4(8) . . ?
C7 C10 Ru3 70.4(6) . . ?
C12 C11 C10 166.9(13) . . ?
C11 C12 C13 167.3(13) . . ?
C14 C13 C12 169.9(13) . . ?
C13 C14 C15 165.6(12) . . ?
C14 C15 C16 130.6(10) . . ?
C14 C15 C2 116.0(9) . . ?
C16 C15 C2 113.3(9) . . ?
C14 C15 Ru1 120.2(7) . . ?
C16 C15 Ru1 78.7(6) . . ?
C2 C15 Ru1 72.1(6) . . ?
C15 C16 C30 118.6(9) . . ?
C15 C16 Ru2 116.9(8) . . ?
C30 C16 Ru2 124.5(7) . . ?
C15 C16 Ru1 65.9(6) . . ?
C30 C16 Ru1 130.4(8) . . ?
Ru2 C16 Ru1 75.2(3) . . ?
C24 C20 C21 106.1(11) . . ?
C24 C20 C1 130.2(10) . . ?
C21 C20 C1 123.3(10) . . ?
C24 C20 Fe1 68.5(7) . . ?
C21 C20 Fe1 68.7(6) . . ?
C1 C20 Fe1 121.8(8) . . ?
C22 C21 C20 107.5(10) . . ?
C22 C21 Fe1 70.0(7) . . ?
C20 C21 Fe1 70.0(6) . . ?
C23 C22 C21 107.4(11) . . ?
C23 C22 Fe1 69.1(8) . . ?
C21 C22 Fe1 69.1(7) . . ?
C24 C23 C22 108.4(12) . . ?
C24 C23 Fe1 69.7(8) . . ?
C22 C23 Fe1 70.3(8) . . ?
C23 C24 C20 110.5(11) . . ?
C23 C24 Fe1 70.7(8) . . ?
C20 C24 Fe1 71.1(7) . . ?
C29 C25 C26 108.0 . . ?
C29 C25 Fe1 70.2(4) . . ?
C26 C25 Fe1 70.2(4) . . ?
C27 C26 C25 108.0 . . ?
C27 C26 Fe1 70.4(4) . . ?
C25 C26 Fe1 69.8(4) . . ?
C26 C27 C28 107.9 . . ?
C26 C27 Fe1 69.8(4) . . ?
C28 C27 Fe1 70.0(4) . . ?
C27 C28 C29 108.1 . . ?
C27 C28 Fe1 70.2(4) . . ?
C29 C28 Fe1 69.7(4) . . ?
C25 C29 C28 108.0 . . ?
C25 C29 Fe1 69.8(4) . . ?
C28 C29 Fe1 70.3(4) . . ?
C31 C30 C34 106.8(11) . . ?
C31 C30 C16 128.7(10) . . ?
C34 C30 C16 124.4(10) . . ?
C31 C30 Fe2 68.6(7) . . ?
C34 C30 Fe2 69.4(6) . . ?
C16 C30 Fe2 125.5(8) . . ?
C30 C31 C32 108.4(11) . . ?
C30 C31 Fe2 70.6(7) . . ?
C32 C31 Fe2 70.3(8) . . ?
C33 C32 C31 108.0(12) . . ?
C33 C32 Fe2 70.3(8) . . ?
C31 C32 Fe2 68.2(7) . . ?
C32 C33 C34 108.3(12) . . ?
C32 C33 Fe2 70.1(7) . . ?
C34 C33 Fe2 69.2(7) . . ?
C30 C34 C33 108.4(11) . . ?
C30 C34 Fe2 69.8(6) . . ?
C33 C34 Fe2 69.9(7) . . ?
C36 C35 C39 107.9 . . ?
C36 C35 Fe2 70.6(5) . . ?
C39 C35 Fe2 69.6(4) . . ?
C35 C36 C37 108.1 . . ?
C35 C36 Fe2 70.3(5) . . ?
C37 C36 Fe2 69.8(5) . . ?
C38 C37 C36 108.0 . . ?
C38 C37 Fe2 69.8(4) . . ?
C36 C37 Fe2 70.9(5) . . ?
C37 C38 C39 108.0 . . ?
C37 C38 Fe2 70.8(5) . . ?
C39 C38 Fe2 70.4(5) . . ?
C35 C39 C38 108.1 . . ?
C35 C39 Fe2 71.0(5) . . ?
C38 C39 Fe2 70.0(5) . . ?
C44 C40 C41 104.6(12) . . ?
C44 C40 C9 125.1(12) . . ?
C41 C40 C9 130.1(11) . . ?
C44 C40 Fe4 68.6(7) . . ?
C41 C40 Fe4 67.7(7) . . ?
C9 C40 Fe4 123.8(8) . . ?
C42 C41 C40 108.7(11) . . ?
C42 C41 Fe4 71.5(8) . . ?
C40 C41 Fe4 70.3(7) . . ?
C43 C42 C41 109.8(13) . . ?
C43 C42 Fe4 69.0(8) . . ?
C41 C42 Fe4 68.8(8) . . ?
C42 C43 C44 108.6(13) . . ?
C42 C43 Fe4 71.5(8) . . ?
C44 C43 Fe4 70.0(7) . . ?
C43 C44 C40 108.2(11) . . ?
C43 C44 Fe4 69.0(7) . . ?
C40 C44 Fe4 70.0(7) . . ?
C46 C45 C49 107.9 . . ?
C46 C45 Fe4 71.5(4) . . ?
C49 C45 Fe4 68.9(5) . . ?
C45 C46 C47 108.0 . . ?
C45 C46 Fe4 69.5(4) . . ?
C47 C46 Fe4 70.0(5) . . ?
C48 C47 C46 108.0 . . ?
C48 C47 Fe4 68.9(5) . . ?
C46 C47 Fe4 71.1(5) . . ?
C47 C48 C49 108.0 . . ?
C47 C48 Fe4 71.7(4) . . ?
C49 C48 Fe4 69.7(5) . . ?
C45 C49 C48 108.1 . . ?
C45 C49 Fe4 71.4(5) . . ?
C48 C49 Fe4 70.4(5) . . ?
C54 C50 C51 107.9 . . ?
C54 C50 C8 124.4(8) . . ?
C51 C50 C8 127.6(8) . . ?
C54 C50 Fe3 69.5(2) . . ?
C51 C50 Fe3 69.2(2) . . ?
C8 C50 Fe3 128.3(6) . . ?
C50 C51 C52 108.1 . . ?
C50 C51 Fe3 69.2(2) . . ?
C52 C51 Fe3 69.5(2) . . ?
C53 C52 C51 108.0 . . ?
C53 C52 Fe3 69.4(2) . . ?
C51 C52 Fe3 68.90(19) . . ?
C52 C53 C54 108.0 . . ?
C52 C53 Fe3 69.2(2) . . ?
C54 C53 Fe3 69.1(2) . . ?
C50 C54 C53 108.0 . . ?
C50 C54 Fe3 69.0(2) . . ?
C53 C54 Fe3 69.5(2) . . ?
C56 C55 C59 107.9 . . ?
C56 C55 Fe3 71.0(2) . . ?
C59 C55 Fe3 68.8(2) . . ?
C55 C56 C57 108.0 . . ?
C55 C56 Fe3 69.59(19) . . ?
C57 C56 Fe3 69.5(2) . . ?
C58 C57 C56 108.0 . . ?
C58 C57 Fe3 68.8(2) . . ?
C56 C57 Fe3 71.0(2) . . ?
C57 C58 C59 107.9 . . ?
C57 C58 Fe3 71.2(2) . . ?
C59 C58 Fe3 69.8(2) . . ?
C55 C59 C58 108.1 . . ?
C55 C59 Fe3 71.3(2) . . ?
C58 C59 Fe3 69.9(2) . . ?
O61 C61 Ru1 177.6(12) . . ?
O62 C62 Ru1 177.0(13) . . ?
O63 C63 Ru1 173.4(13) . . ?
O71 C71 Ru2 175.1(12) . . ?
O72 C72 Ru2 175.2(13) . . ?
O73 C73 Ru2 173.8(12) . . ?
O81 C81 Ru3 176.0(13) . . ?
O82 C82 Ru3 175.8(16) . . ?
O83 C83 Ru3 175.7(14) . . ?
O91 C91 Ru4 173.9(13) . . ?
O92 C92 Ru4 172.6(13) . . ?
O93 C93 Ru4 176.0(15) . . ?
Cl2 C100 Cl1 121.0(7) . . ?
Cl2 C100 Cl3 120.5(7) . . ?
Cl1 C100 Cl3 118.5(5) . . ?
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
Ru1 C63 1.860(14) . ?
Ru1 C62 1.914(15) . ?
Ru1 C61 1.930(14) . ?
Ru1 C15 2.233(10) . ?
Ru1 C2 2.269(11) . ?
Ru1 C1 2.375(10) . ?
Ru1 C16 2.400(10) . ?
Ru1 Ru2 2.7310(13) . ?
Ru2 C71 1.849(14) . ?
Ru2 C72 1.930(15) . ?
Ru2 C73 1.957(14) . ?
Ru2 C16 2.056(10) . ?
Ru2 C1 2.093(11) . ?
Ru3 C83 1.840(16) . ?
Ru3 C81 1.898(16) . ?
Ru3 C82 1.891(19) . ?
Ru3 C7 2.220(11) . ?
Ru3 C10 2.233(11) . ?
Ru3 C8 2.364(11) . ?
Ru3 C9 2.367(12) . ?
Ru3 Ru4 2.7209(15) . ?
Ru4 C91 1.882(15) . ?
Ru4 C93 1.909(16) . ?
Ru4 C92 1.938(16) . ?
Ru4 C8 2.047(12) . ?
Ru4 C9 2.069(12) . ?
Fe1 C26 2.026(10) . ?
Fe1 C25 2.020(10) . ?
Fe1 C24 2.017(12) . ?
Fe1 C29 2.025(11) . ?
Fe1 C27 2.034(10) . ?
Fe1 C21 2.034(11) . ?
Fe1 C23 2.030(14) . ?
Fe1 C28 2.032(11) . ?
Fe1 C22 2.046(13) . ?
Fe1 C20 2.051(11) . ?
Fe2 C38 2.000(12) . ?
Fe2 C31 2.003(12) . ?
Fe2 C39 2.005(12) . ?
Fe2 C37 2.013(12) . ?
Fe2 C35 2.023(11) . ?
Fe2 C36 2.026(10) . ?
Fe2 C32 2.031(13) . ?
Fe2 C33 2.034(12) . ?
Fe2 C34 2.025(11) . ?
Fe2 C30 2.030(11) . ?
Fe3 C58 1.956(7) . ?
Fe3 C59 1.956(7) . ?
Fe3 C57 1.986(7) . ?
Fe3 C55 1.987(8) . ?
Fe3 C56 2.005(8) . ?
Fe3 C51 2.017(7) . ?
Fe3 C50 2.017(7) . ?
Fe3 C52 2.025(8) . ?
Fe3 C54 2.023(7) . ?
Fe3 C53 2.029(6) . ?
Fe4 C49 2.005(11) . ?
Fe4 C48 2.013(11) . ?
Fe4 C43 2.019(13) . ?
Fe4 C41 2.017(13) . ?
Fe4 C45 2.037(12) . ?
Fe4 C44 2.032(12) . ?
Fe4 C42 2.052(13) . ?
Fe4 C47 2.048(11) . ?
Fe4 C40 2.052(12) . ?
Fe4 C46 2.063(12) . ?
C1 C2 1.405(13) . ?
C1 C20 1.488(15) . ?
C2 C3 1.462(14) . ?
C2 C15 1.483(14) . ?
C3 C4 1.187(13) . ?
C4 C5 1.374(15) . ?
C5 C6 1.216(14) . ?
C6 C7 1.459(14) . ?
C7 C8 1.428(13) . ?
C7 C10 1.459(15) . ?
C8 C50 1.518(14) . ?
C9 C10 1.410(14) . ?
C9 C40 1.472(16) . ?
C10 C11 1.448(14) . ?
C11 C12 1.204(13) . ?
C12 C13 1.350(14) . ?
C13 C14 1.176(13) . ?
C14 C15 1.419(14) . ?
C15 C16 1.420(12) . ?
C16 C30 1.487(14) . ?
C20 C24 1.406(14) . ?
C20 C21 1.440(14) . ?
C21 C22 1.425(16) . ?
C22 C23 1.416(16) . ?
C23 C24 1.370(16) . ?
C25 C29 1.384(7) . ?
C25 C26 1.385(7) . ?
C26 C27 1.384(7) . ?
C27 C28 1.385(7) . ?
C28 C29 1.385(7) . ?
C30 C31 1.406(14) . ?
C30 C34 1.414(14) . ?
C31 C32 1.427(16) . ?
C32 C33 1.377(16) . ?
C33 C34 1.419(16) . ?
C35 C36 1.356(8) . ?
C35 C39 1.356(8) . ?
C36 C37 1.357(8) . ?
C37 C38 1.355(8) . ?
C38 C39 1.357(8) . ?
C40 C44 1.445(16) . ?
C40 C41 1.459(16) . ?
C41 C42 1.381(17) . ?
C42 C43 1.376(16) . ?
C43 C44 1.418(17) . ?
C45 C46 1.371(8) . ?
C45 C49 1.371(8) . ?
C46 C47 1.372(8) . ?
C47 C48 1.371(8) . ?
C48 C49 1.372(8) . ?
C50 C54 1.433(3) . ?
C50 C51 1.434(3) . ?
C51 C52 1.434(3) . ?
C52 C53 1.433(3) . ?
C53 C54 1.435(3) . ?
C55 C56 1.346(3) . ?
C55 C59 1.347(3) . ?
C56 C57 1.348(3) . ?
C57 C58 1.346(3) . ?
C58 C59 1.347(3) . ?
C61 O61 1.140(13) . ?
C62 O62 1.130(14) . ?
C63 O63 1.153(13) . ?
C71 O71 1.151(13) . ?
C72 O72 1.142(14) . ?
C73 O73 1.115(13) . ?
C81 O81 1.174(15) . ?
C82 O82 1.128(18) . ?
C83 O83 1.176(16) . ?
C91 O91 1.149(14) . ?
C92 O92 1.139(15) . ?
C93 O93 1.148(15) . ?
C100 Cl2 1.601(8) . ?
C100 Cl1 1.640(11) . ?
C100 Cl3 1.671(12) . ?
