#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/86/7008625.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_7008625
loop_
_publ_author_name
'McGrath, Thomas D.'
'Stone, F Gordon A'
'Sukcharoenphon, Kengkaj'
_publ_section_title
;
 Substitution, cage functionalization, and oxidation of the
 charge-compensated triruthenium monocarbollide cluster complex
 [1-SMe2-2,2-(CO)2-7,11-(mu-H)2-2,7,11-{Ru2(CO)6}-closo-2,1-RuCB10H8].
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2500
_journal_page_last               2507
_journal_paper_doi               10.1039/b505243b
_journal_year                    2005
_chemical_formula_sum            'C55.8 H69.6 B10 Fe O9.2 P2 Ru3 S'
_chemical_formula_weight         1448.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.947(3)
_cell_angle_beta                 91.021(4)
_cell_angle_gamma                109.356(3)
_cell_formula_units_Z            2
_cell_length_a                   12.0673(8)
_cell_length_b                   12.1253(9)
_cell_length_c                   23.2231(16)
_cell_measurement_reflns_used    6375
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.86
_cell_measurement_theta_min      2.61
_cell_volume                     3158.1(4)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2003)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2003)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2003)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2000)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'Bruker SHELXTL (Bruker, 2000)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker-Nonius X8 APEX 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  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            56504
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.88
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.8901
_exptl_absorpt_correction_T_min  0.8652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.762
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         17833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0282P)²+6.6190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                12978
_reflns_number_total             17833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b505243b.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_original_formula_sum        'C55.80 H69.60 B10 Fe O9.20 P2 Ru3 S'
_cod_database_code               7008625
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
Ru1 Ru 0.11884(2) 0.66533(3) 0.283165(13) 0.01524(7) Uani 1 1 d . . .
Ru2 Ru 0.23610(2) 0.59878(3) 0.191085(12) 0.01570(7) Uani 1 1 d . . .
Ru3 Ru 0.33932(3) 0.83466(3) 0.269275(13) 0.01598(7) Uani 1 1 d . . .
C1 C 0.0702(3) 0.5918(3) 0.36564(16) 0.0180(7) Uani 1 1 d . . .
B3 B 0.0950(4) 0.4896(4) 0.30922(18) 0.0176(8) Uani 1 1 d . . .
H3 H 0.017(3) 0.418(3) 0.2849(17) 0.021 Uiso 1 1 d . . .
B4 B 0.1105(4) 0.4794(4) 0.38518(19) 0.0193(8) Uani 1 1 d . . .
H4 H 0.043(4) 0.406(4) 0.3998(18) 0.023 Uiso 1 1 d . . .
B5 B 0.1639(4) 0.6247(4) 0.42686(19) 0.0197(8) Uani 1 1 d . . .
H5 H 0.129(4) 0.644(3) 0.4688(18) 0.024 Uiso 1 1 d . . .
B6 B 0.1818(4) 0.7293(4) 0.37776(18) 0.0194(8) Uani 1 1 d . . .
H6 H 0.160(3) 0.806(4) 0.3952(18) 0.023 Uiso 1 1 d . . .
B7 B 0.2396(4) 0.5624(4) 0.28874(19) 0.0190(8) Uani 1 1 d . . .
H7 H 0.284(3) 0.532(3) 0.2426(18) 0.023 Uiso 1 1 d . . .
H99 H 0.365(3) 0.723(3) 0.2162(17) 0.023 Uiso 1 1 d . . .
B8 B 0.2181(4) 0.4596(4) 0.33787(19) 0.0208(9) Uani 1 1 d . . .
H8 H 0.231(4) 0.369(4) 0.3254(18) 0.025 Uiso 1 1 d . . .
B9 B 0.2610(4) 0.5452(4) 0.40974(19) 0.0208(9) Uani 1 1 d . . .
H9 H 0.298(4) 0.510(4) 0.4450(18) 0.025 Uiso 1 1 d . . .
B10 B 0.3060(4) 0.6993(4) 0.40460(18) 0.0193(8) Uani 1 1 d . . .
H10 H 0.372(4) 0.767(4) 0.4368(18) 0.023 Uiso 1 1 d . . .
B12 B 0.3405(4) 0.5967(4) 0.35011(19) 0.0197(8) Uani 1 1 d . . .
H12 H 0.432(4) 0.601(3) 0.3443(18) 0.024 Uiso 1 1 d . . .
B11 B 0.2972(3) 0.7119(4) 0.32939(19) 0.0186(8) Uani 1 1 d . . .
C11 C -0.0209(3) 0.5873(3) 0.23311(17) 0.0209(8) Uiso 1 1 d . . .
O11 O -0.1079(2) 0.5360(2) 0.20549(13) 0.0279(6) Uani 1 1 d . . .
C12 C 0.0956(3) 0.8106(3) 0.27674(16) 0.0212(8) Uani 1 1 d . . .
O12 O 0.0698(3) 0.8934(3) 0.27394(14) 0.0312(7) Uani 1 1 d . . .
C13 C 0.1091(3) 0.4559(4) 0.16510(17) 0.0249(8) Uani 1 1 d . . .
O13 O 0.0322(3) 0.3701(3) 0.15034(14) 0.0379(8) Uani 1 1 d . . .
C14 C 0.1788(3) 0.6810(3) 0.14272(17) 0.0221(8) Uani 1 1 d . . .
O14 O 0.1387(3) 0.7282(3) 0.11328(13) 0.0344(7) Uani 1 1 d . . .
C15 C 0.3206(3) 0.9235(3) 0.20890(18) 0.0221(8) Uani 1 1 d . . .
O15 O 0.3035(3) 0.9803(3) 0.17674(15) 0.0410(8) Uani 1 1 d . . .
C16 C 0.3342(3) 0.9555(3) 0.32858(18) 0.0226(8) Uani 1 1 d . . .
O16 O 0.3290(3) 1.0315(3) 0.36372(13) 0.0313(7) Uani 1 1 d . . .
S1 S -0.08420(8) 0.56655(9) 0.37380(4) 0.02115(19) Uani 1 1 d . . .
C21 C -0.1157(4) 0.5354(4) 0.44602(19) 0.0347(11) Uani 1 1 d . . .
H21A H -0.1088 0.4583 0.4493 0.052 Uiso 1 1 calc R . .
H21B H -0.1960 0.5335 0.4534 0.052 Uiso 1 1 calc R . .
H21C H -0.0596 0.5973 0.4748 0.052 Uiso 1 1 calc R . .
C22 C -0.1033(4) 0.7079(4) 0.38148(19) 0.0288(9) Uani 1 1 d . . .
H22A H -0.1864 0.6980 0.3860 0.043 Uiso 1 1 calc R . .
H22B H -0.0784 0.7433 0.3466 0.043 Uiso 1 1 calc R . .
H22C H -0.0554 0.7600 0.4160 0.043 Uiso 1 1 calc R . .
Fe1 Fe 0.62464(5) 0.73838(5) 0.16948(2) 0.01871(12) Uani 1 1 d . . .
P1 P 0.35009(8) 0.54763(8) 0.11849(4) 0.01683(19) Uani 1 1 d . . .
C111 C 0.4871(3) 0.6592(3) 0.10885(15) 0.0195(7) Uani 1 1 d . . .
C112 C 0.5923(3) 0.6416(4) 0.08727(16) 0.0237(8) Uani 1 1 d . . .
H112 H 0.6029 0.5674 0.0754 0.028 Uiso 1 1 calc R . .
C113 C 0.6775(4) 0.7555(4) 0.08688(17) 0.0280(9) Uani 1 1 d . . .
H113 H 0.7551 0.7703 0.0747 0.034 Uiso 1 1 calc R . .
C114 C 0.6275(4) 0.8431(4) 0.10761(17) 0.0276(9) Uani 1 1 d . . .
H114 H 0.6658 0.9265 0.1119 0.033 Uiso 1 1 calc R . .
C115 C 0.5100(3) 0.7853(3) 0.12099(16) 0.0223(8) Uani 1 1 d . . .
H115 H 0.4562 0.8231 0.1354 0.027 Uiso 1 1 calc R . .
C121 C 0.2713(3) 0.5152(3) 0.04630(16) 0.0208(8) Uani 1 1 d . . .
C122 C 0.1786(4) 0.4085(4) 0.02947(18) 0.0307(10) Uani 1 1 d . . .
H122 H 0.1611 0.3503 0.0542 0.037 Uiso 1 1 calc R . .
C123 C 0.1119(4) 0.3866(5) -0.0228(2) 0.0409(12) Uani 1 1 d . . .
H123 H 0.0482 0.3142 -0.0336 0.049 Uiso 1 1 calc R . .
C124 C 0.1385(4) 0.4705(5) -0.0592(2) 0.0441(13) Uani 1 1 d . . .
H124 H 0.0926 0.4562 -0.0950 0.053 Uiso 1 1 calc R . .
C125 C 0.2317(5) 0.5749(5) -0.0434(2) 0.0433(12) Uani 1 1 d . . .
H125 H 0.2513 0.6314 -0.0690 0.052 Uiso 1 1 calc R . .
C126 C 0.2969(4) 0.5978(4) 0.00933(18) 0.0326(10) Uani 1 1 d . . .
H126 H 0.3597 0.6709 0.0202 0.039 Uiso 1 1 calc R . .
C131 C 0.3897(3) 0.4148(3) 0.11975(17) 0.0197(7) Uani 1 1 d . . .
C132 C 0.3946(4) 0.3710(4) 0.17111(18) 0.0265(9) Uani 1 1 d . . .
H132 H 0.3768 0.4100 0.2066 0.032 Uiso 1 1 calc R . .
C133 C 0.4253(4) 0.2707(4) 0.1708(2) 0.0373(11) Uani 1 1 d . . .
H133 H 0.4285 0.2414 0.2062 0.045 Uiso 1 1 calc R . .
C134 C 0.4515(4) 0.2125(4) 0.1195(2) 0.0338(10) Uani 1 1 d . . .
H134 H 0.4727 0.1437 0.1196 0.041 Uiso 1 1 calc R . .
C135 C 0.4465(4) 0.2556(4) 0.0682(2) 0.0308(10) Uani 1 1 d . . .
H135 H 0.4637 0.2160 0.0327 0.037 Uiso 1 1 calc R . .
C136 C 0.4165(4) 0.3561(4) 0.06832(17) 0.0254(9) Uani 1 1 d . . .
H136 H 0.4141 0.3856 0.0329 0.030 Uiso 1 1 calc R . .
P2 P 0.53936(8) 0.89112(8) 0.29114(4) 0.01784(19) Uani 1 1 d . . .
C211 C 0.6181(3) 0.7992(3) 0.25604(16) 0.0193(7) Uani 1 1 d . . .
C212 C 0.5796(3) 0.6722(3) 0.24421(16) 0.0187(7) Uani 1 1 d . . .
H212 H 0.5042 0.6203 0.2508 0.022 Uiso 1 1 calc R . .
C213 C 0.6732(3) 0.6371(4) 0.22103(17) 0.0243(8) Uani 1 1 d . . .
H213 H 0.6712 0.5577 0.2096 0.029 Uiso 1 1 calc R . .
C214 C 0.7691(3) 0.7398(4) 0.21795(17) 0.0251(8) Uani 1 1 d . . .
H214 H 0.8430 0.7416 0.2039 0.030 Uiso 1 1 calc R . .
C215 C 0.7375(3) 0.8404(4) 0.23915(17) 0.0226(8) Uani 1 1 d . . .
H215 H 0.7863 0.9209 0.2418 0.027 Uiso 1 1 calc R . .
C221 C 0.5863(3) 0.9027(3) 0.36790(16) 0.0206(8) Uani 1 1 d . . .
C222 C 0.6249(3) 0.8171(4) 0.38678(16) 0.0224(8) Uani 1 1 d . . .
H222 H 0.6282 0.7515 0.3594 0.027 Uiso 1 1 calc R . .
C223 C 0.6585(4) 0.8273(4) 0.44540(18) 0.0321(10) Uani 1 1 d . . .
H223 H 0.6840 0.7682 0.4580 0.038 Uiso 1 1 calc R . .
C224 C 0.6551(4) 0.9224(5) 0.48522(19) 0.0371(11) Uani 1 1 d . . .
H224 H 0.6784 0.9290 0.5253 0.044 Uiso 1 1 calc R . .
C225 C 0.6178(4) 1.0090(4) 0.46707(19) 0.0366(11) Uani 1 1 d . . .
H225 H 0.6172 1.0756 0.4945 0.044 Uiso 1 1 calc R . .
C226 C 0.5816(4) 0.9985(4) 0.40921(18) 0.0286(9) Uani 1 1 d . . .
H226 H 0.5533 1.0564 0.3972 0.034 Uiso 1 1 calc R . .
C231 C 0.6309(3) 1.0356(3) 0.27507(17) 0.0214(8) Uani 1 1 d . . .
C232 C 0.7320(4) 1.1068(4) 0.3108(2) 0.0360(11) Uani 1 1 d . . .
H232 H 0.7515 1.0822 0.3454 0.043 Uiso 1 1 calc R . .
C233 C 0.8035(4) 1.2126(4) 0.2963(2) 0.0477(14) Uani 1 1 d . . .
H233 H 0.8712 1.2604 0.3212 0.057 Uiso 1 1 calc R . .
C234 C 0.7772(4) 1.2489(4) 0.2461(2) 0.0442(13) Uani 1 1 d . . .
H234 H 0.8267 1.3215 0.2362 0.053 Uiso 1 1 calc R . .
C235 C 0.6792(4) 1.1799(4) 0.2102(2) 0.0376(11) Uani 1 1 d . . .
H235 H 0.6612 1.2041 0.1753 0.045 Uiso 1 1 calc R . .
C236 C 0.6063(4) 1.0740(4) 0.2252(2) 0.0290(9) Uani 1 1 d . . .
H236 H 0.5380 1.0274 0.2004 0.035 Uiso 1 1 calc R . .
O100 O 0.6352(3) 0.5106(3) 0.38093(14) 0.0368(7) Uani 1 1 d . . .
C100 C 0.5592(4) 0.4777(5) 0.4265(2) 0.0421(12) Uani 1 1 d . . .
H10A H 0.4988 0.5167 0.4277 0.051 Uiso 1 1 calc R . .
H10B H 0.6050 0.5015 0.4649 0.051 Uiso 1 1 calc R . .
C101 C 0.5021(8) 0.3456(6) 0.4128(3) 0.095(3) Uani 1 1 d . . .
H10C H 0.5357 0.3072 0.4398 0.114 Uiso 1 1 calc R . .
H10D H 0.4162 0.3228 0.4167 0.114 Uiso 1 1 calc R . .
C102 C 0.5260(7) 0.3092(6) 0.3523(3) 0.083(2) Uani 1 1 d . . .
H10E H 0.4516 0.2640 0.3282 0.100 Uiso 1 1 calc R . .
H10F H 0.5762 0.2589 0.3510 0.100 Uiso 1 1 calc R . .
C103 C 0.5880(5) 0.4216(4) 0.3306(2) 0.0428(12) Uani 1 1 d . . .
H10G H 0.6520 0.4124 0.3063 0.051 Uiso 1 1 calc R . .
H10H H 0.5323 0.4433 0.3067 0.051 Uiso 1 1 calc R . .
O200 O 0.0506(4) 0.1978(4) 0.47590(16) 0.0677(13) Uani 1 1 d . . .
C200 C 0.1338(5) 0.2016(5) 0.4337(2) 0.0447(13) Uani 1 1 d . . .
H20A H 0.1929 0.1679 0.4461 0.054 Uiso 1 1 calc R . .
H20B H 0.1752 0.2845 0.4287 0.054 Uiso 1 1 calc R . .
C201 C 0.0678(6) 0.1301(6) 0.3779(3) 0.076(2) Uani 1 1 d . . .
H20C H 0.1174 0.0950 0.3529 0.091 Uiso 1 1 calc R . .
H20D H 0.0357 0.1776 0.3558 0.091 Uiso 1 1 calc R . .
C202 C -0.0284(8) 0.0367(6) 0.4013(4) 0.105(3) Uani 1 1 d . . .
H20E H -0.0966 -0.0018 0.3721 0.127 Uiso 1 1 calc R . .
H20F H 0.0005 -0.0246 0.4130 0.127 Uiso 1 1 calc R . .
C203 C -0.0595(6) 0.1079(8) 0.4532(3) 0.097(3) Uani 1 1 d . . .
H20G H -0.1170 0.1441 0.4414 0.117 Uiso 1 1 calc R . .
H20H H -0.0933 0.0577 0.4827 0.117 Uiso 1 1 calc R . .
O300 O 0.6807(6) 1.1233(6) 0.0648(3) 0.050(2) Uani 0.534(6) 1 d P . .
C300 C 0.6540(11) 1.0700(9) 0.0062(5) 0.054(3) Uani 0.534(6) 1 d P . .
H30A H 0.6293 1.1215 -0.0166 0.065 Uiso 0.534(6) 1 calc PR . .
H30B H 0.5896 0.9926 0.0023 0.065 Uiso 0.534(6) 1 calc PR . .
C301 C 0.7640(12) 1.0535(11) -0.0147(6) 0.075(4) Uani 0.534(6) 1 d P . .
H30C H 0.7653 0.9737 -0.0111 0.090 Uiso 0.534(6) 1 calc PR . .
H30D H 0.7723 1.0641 -0.0560 0.090 Uiso 0.534(6) 1 calc PR . .
C302 C 0.8555(11) 1.1444(14) 0.0231(6) 0.084(5) Uani 0.534(6) 1 d P . .
H30E H 0.9263 1.1210 0.0265 0.100 Uiso 0.534(6) 1 calc PR . .
H30F H 0.8777 1.2202 0.0080 0.100 Uiso 0.534(6) 1 calc PR . .
C303 C 0.8075(9) 1.1550(10) 0.0767(5) 0.063(4) Uani 0.534(6) 1 d P . .
H30G H 0.8414 1.2375 0.0981 0.075 Uiso 0.534(6) 1 calc PR . .
H30H H 0.8245 1.1013 0.1008 0.075 Uiso 0.534(6) 1 calc PR . .
O400 O -0.0524(9) 0.9954(9) 0.1578(5) 0.121(4) Uani 0.633(7) 1 d P . .
C400 C 0.0259(10) 0.9961(12) 0.1178(6) 0.095(5) Uani 0.633(7) 1 d P . .
H40A H -0.0127 0.9782 0.0778 0.114 Uiso 0.633(7) 1 calc PR . .
H40B H 0.0640 0.9366 0.1218 0.114 Uiso 0.633(7) 1 calc PR . .
C401 C 0.1118(9) 1.1151(9) 0.1291(5) 0.066(3) Uani 0.633(7) 1 d P . .
H40C H 0.0861 1.1700 0.1092 0.079 Uiso 0.633(7) 1 calc PR . .
H40D H 0.1899 1.1157 0.1165 0.079 Uiso 0.633(7) 1 calc PR . .
C402 C 0.1146(9) 1.1482(9) 0.1968(5) 0.062(3) Uani 0.633(7) 1 d P . .
H40E H 0.1659 1.1148 0.2169 0.074 Uiso 0.633(7) 1 calc PR . .
H40F H 0.1411 1.2351 0.2098 0.074 Uiso 0.633(7) 1 calc PR . .
C403 C -0.0049(9) 1.0939(10) 0.2061(5) 0.076(3) Uani 0.633(7) 1 d P . .
H40G H -0.0475 1.1511 0.2066 0.091 Uiso 0.633(7) 1 calc PR . .
H40H H -0.0124 1.0648 0.2439 0.091 Uiso 0.633(7) 1 calc PR . .
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'
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'
Ru Ru -1.2594 0.8363 '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
C12 Ru1 C11 87.44(16) . . ?
C12 Ru1 B7 149.79(16) . . ?
C11 Ru1 B7 115.77(16) . . ?
C12 Ru1 B3 160.68(15) . . ?
C11 Ru1 B3 86.85(16) . . ?
B7 Ru1 B3 47.24(15) . . ?
C12 Ru1 B6 91.57(16) . . ?
C11 Ru1 B6 141.78(16) . . ?
B7 Ru1 B6 81.76(16) . . ?
B3 Ru1 B6 81.66(16) . . ?
C12 Ru1 B11 106.95(16) . . ?
C11 Ru1 B11 163.20(15) . . ?
B7 Ru1 B11 47.76(15) . . ?
B3 Ru1 B11 82.14(16) . . ?
B6 Ru1 B11 48.74(15) . . ?
C12 Ru1 C1 117.51(15) . . ?
C11 Ru1 C1 102.30(15) . . ?
B7 Ru1 C1 78.04(14) . . ?
B3 Ru1 C1 46.29(14) . . ?
B6 Ru1 C1 45.62(14) . . ?
B11 Ru1 C1 79.07(14) . . ?
C12 Ru1 Ru2 110.62(11) . . ?
C11 Ru1 Ru2 86.05(11) . . ?
B7 Ru1 Ru2 55.97(11) . . ?
B3 Ru1 Ru2 87.37(10) . . ?
B6 Ru1 Ru2 129.30(11) . . ?
B11 Ru1 Ru2 80.83(11) . . ?
C1 Ru1 Ru2 131.34(9) . . ?
C12 Ru1 Ru3 71.60(11) . . ?
C11 Ru1 Ru3 133.45(12) . . ?
B7 Ru1 Ru3 78.26(11) . . ?
B3 Ru1 Ru3 124.61(11) . . ?
B6 Ru1 Ru3 81.47(11) . . ?
B11 Ru1 Ru3 48.27(11) . . ?
C1 Ru1 Ru3 124.25(9) . . ?
Ru2 Ru1 Ru3 64.919(11) . . ?
H7 Ru2 H99 85.3(18) . . ?
H7 Ru2 C14 173.3(13) . . ?
H99 Ru2 C14 93.1(13) . . ?
H7 Ru2 C13 90.0(13) . . ?
H99 Ru2 C13 173.9(13) . . ?
C14 Ru2 C13 92.08(17) . . ?
H7 Ru2 P1 94.8(13) . . ?
H99 Ru2 P1 85.4(13) . . ?
C14 Ru2 P1 91.47(12) . . ?
C13 Ru2 P1 91.09(12) . . ?
H7 Ru2 B7 31.1(13) . . ?
H99 Ru2 B7 85.0(13) . . ?
C14 Ru2 B7 142.38(15) . . ?
C13 Ru2 B7 93.01(16) . . ?
P1 Ru2 B7 125.64(10) . . ?
H7 Ru2 Ru1 81.8(13) . . ?
H99 Ru2 Ru1 90.7(13) . . ?
C14 Ru2 Ru1 91.77(12) . . ?
C13 Ru2 Ru1 92.52(12) . . ?
P1 Ru2 Ru1 175.06(3) . . ?
B7 Ru2 Ru1 50.78(10) . . ?
H7 Ru2 Ru3 89.8(13) . . ?
H99 Ru2 Ru3 33.1(13) . . ?
C14 Ru2 Ru3 85.29(11) . . ?
C13 Ru2 Ru3 151.08(12) . . ?
P1 Ru2 Ru3 117.74(3) . . ?
B7 Ru2 Ru3 72.72(10) . . ?
Ru1 Ru2 Ru3 58.870(10) . . ?
H99 Ru3 C16 172.1(13) . . ?
H99 Ru3 C15 91.5(13) . . ?
C16 Ru3 C15 91.81(17) . . ?
H99 Ru3 B11 89.3(13) . . ?
C16 Ru3 B11 89.94(16) . . ?
C15 Ru3 B11 160.70(15) . . ?
H99 Ru3 P2 83.2(13) . . ?
C16 Ru3 P2 89.03(12) . . ?
C15 Ru3 P2 105.55(11) . . ?
B11 Ru3 P2 93.69(11) . . ?
H99 Ru3 Ru1 87.9(13) . . ?
C16 Ru3 Ru1 97.80(12) . . ?
C15 Ru3 Ru1 109.42(11) . . ?
B11 Ru3 Ru1 51.34(11) . . ?
P2 Ru3 Ru1 144.06(3) . . ?
H99 Ru3 Ru2 32.9(13) . . ?
C16 Ru3 Ru2 153.74(12) . . ?
C15 Ru3 Ru2 93.74(11) . . ?
B11 Ru3 Ru2 76.73(11) . . ?
P2 Ru3 Ru2 114.00(3) . . ?
Ru1 Ru3 Ru2 56.211(10) . . ?
B5 C1 B4 62.5(2) . . ?
B5 C1 B6 62.8(2) . . ?
B4 C1 B6 114.3(3) . . ?
B5 C1 B3 113.9(3) . . ?
B4 C1 B3 62.4(2) . . ?
B6 C1 B3 113.5(3) . . ?
B5 C1 S1 119.0(2) . . ?
B4 C1 S1 111.2(2) . . ?
B6 C1 S1 125.7(3) . . ?
B3 C1 S1 112.8(2) . . ?
B5 C1 Ru1 124.5(2) . . ?
B4 C1 Ru1 123.8(2) . . ?
B6 C1 Ru1 67.15(18) . . ?
B3 C1 Ru1 66.58(18) . . ?
S1 C1 Ru1 108.78(18) . . ?
C1 B3 B8 103.9(3) . . ?
C1 B3 B7 104.9(3) . . ?
B8 B3 B7 59.7(2) . . ?
C1 B3 B4 57.5(2) . . ?
B8 B3 B4 59.2(2) . . ?
B7 B3 B4 106.5(3) . . ?
C1 B3 Ru1 67.13(18) . . ?
B8 B3 Ru1 120.2(2) . . ?
B7 B3 Ru1 66.09(19) . . ?
B4 B3 Ru1 119.9(2) . . ?
C1 B4 B9 105.2(3) . . ?
C1 B4 B8 106.6(3) . . ?
B9 B4 B8 60.8(2) . . ?
C1 B4 B5 58.7(2) . . ?
B9 B4 B5 59.7(2) . . ?
B8 B4 B5 109.1(3) . . ?
C1 B4 B3 60.1(2) . . ?
B9 B4 B3 108.4(3) . . ?
B8 B4 B3 60.0(2) . . ?
B5 B4 B3 109.0(3) . . ?
C1 B5 B9 105.3(3) . . ?
C1 B5 B4 58.7(2) . . ?
B9 B5 B4 59.9(2) . . ?
C1 B5 B10 105.2(3) . . ?
B9 B5 B10 60.6(2) . . ?
B4 B5 B10 108.2(3) . . ?
C1 B5 B6 59.4(2) . . ?
B9 B5 B6 108.5(3) . . ?
B4 B5 B6 108.3(3) . . ?
B10 B5 B6 59.6(2) . . ?
C1 B6 B10 104.1(3) . . ?
C1 B6 B5 57.8(2) . . ?
B10 B6 B5 59.8(2) . . ?
C1 B6 B11 105.4(3) . . ?
B10 B6 B11 58.7(2) . . ?
B5 B6 B11 106.8(3) . . ?
C1 B6 Ru1 67.23(18) . . ?
B10 B6 Ru1 118.7(2) . . ?
B5 B6 Ru1 120.1(3) . . ?
B11 B6 Ru1 65.64(18) . . ?
H7 B7 B12 110.8(18) . . ?
H7 B7 B8 112.8(18) . . ?
B12 B7 B8 61.1(2) . . ?
H7 B7 B3 126.2(18) . . ?
B12 B7 B3 108.9(3) . . ?
B8 B7 B3 60.0(2) . . ?
H7 B7 B11 121.1(18) . . ?
B12 B7 B11 59.5(2) . . ?
B8 B7 B11 109.4(3) . . ?
B3 B7 B11 109.8(3) . . ?
H7 B7 Ru1 118.2(18) . . ?
B12 B7 Ru1 120.2(3) . . ?
B8 B7 Ru1 121.0(3) . . ?
B3 B7 Ru1 66.67(19) . . ?
B11 B7 Ru1 66.64(19) . . ?
H7 B7 Ru2 45.1(18) . . ?
B12 B7 Ru2 139.2(3) . . ?
B8 B7 Ru2 149.2(3) . . ?
B3 B7 Ru2 111.6(2) . . ?
B11 B7 Ru2 101.3(2) . . ?
Ru1 B7 Ru2 73.25(13) . . ?
B4 B8 B7 108.1(3) . . ?
B4 B8 B3 60.8(2) . . ?
B7 B8 B3 60.2(2) . . ?
B4 B8 B9 59.5(2) . . ?
B7 B8 B9 106.8(3) . . ?
B3 B8 B9 108.1(3) . . ?
B4 B8 B12 107.0(3) . . ?
B7 B8 B12 59.0(2) . . ?
B3 B8 B12 107.4(3) . . ?
B9 B8 B12 59.3(2) . . ?
B5 B9 B4 60.4(2) . . ?
B5 B9 B12 108.7(3) . . ?
B4 B9 B12 108.1(3) . . ?
B5 B9 B10 60.2(2) . . ?
B4 B9 B10 108.2(3) . . ?
B12 B9 B10 60.2(2) . . ?
B5 B9 B8 108.7(3) . . ?
B4 B9 B8 59.6(2) . . ?
B12 B9 B8 60.6(2) . . ?
B10 B9 B8 108.8(3) . . ?
B6 B10 B11 62.6(2) . . ?
B6 B10 B5 60.6(2) . . ?
B11 B10 B5 110.5(3) . . ?
B6 B10 B12 109.0(3) . . ?
B11 B10 B12 59.5(2) . . ?
B5 B10 B12 107.3(3) . . ?
B6 B10 B9 108.2(3) . . ?
B11 B10 B9 108.3(3) . . ?
B5 B10 B9 59.1(2) . . ?
B12 B10 B9 59.5(2) . . ?
B7 B12 B11 61.5(2) . . ?
B7 B12 B9 108.1(3) . . ?
B11 B12 B9 109.4(3) . . ?
B7 B12 B10 108.4(3) . . ?
B11 B12 B10 60.1(2) . . ?
B9 B12 B10 60.3(2) . . ?
B7 B12 B8 59.9(2) . . ?
B11 B12 B8 110.1(3) . . ?
B9 B12 B8 60.1(2) . . ?
B10 B12 B8 108.5(3) . . ?
B12 B11 B10 60.4(2) . . ?
B12 B11 B7 59.0(2) . . ?
B10 B11 B7 106.7(3) . . ?
B12 B11 B6 106.5(3) . . ?
B10 B11 B6 58.6(2) . . ?
B7 B11 B6 106.0(3) . . ?
B12 B11 Ru3 140.1(3) . . ?
B10 B11 Ru3 144.0(3) . . ?
B7 B11 Ru3 109.1(2) . . ?
B6 B11 Ru3 113.3(3) . . ?
B12 B11 Ru1 118.8(2) . . ?
B10 B11 Ru1 118.6(2) . . ?
B7 B11 Ru1 65.59(18) . . ?
B6 B11 Ru1 65.62(18) . . ?
Ru3 B11 Ru1 80.39(15) . . ?
O11 C11 Ru1 175.8(4) . . ?
O12 C12 Ru1 173.0(3) . . ?
O13 C13 Ru2 178.9(4) . . ?
O14 C14 Ru2 176.9(4) . . ?
O15 C15 Ru3 173.7(4) . . ?
O16 C16 Ru3 177.6(4) . . ?
C22 S1 C21 99.0(2) . . ?
C22 S1 C1 106.90(18) . . ?
C21 S1 C1 108.32(19) . . ?
C111 Fe1 C212 107.90(15) . . ?
C111 Fe1 C112 41.58(15) . . ?
C212 Fe1 C112 125.50(16) . . ?
C111 Fe1 C115 41.48(15) . . ?
C212 Fe1 C115 121.79(15) . . ?
C112 Fe1 C115 69.35(16) . . ?
C111 Fe1 C211 127.34(15) . . ?
C212 Fe1 C211 41.15(14) . . ?
C112 Fe1 C211 164.57(15) . . ?
C115 Fe1 C211 109.38(15) . . ?
C111 Fe1 C215 165.94(15) . . ?
C212 Fe1 C215 68.83(15) . . ?
C112 Fe1 C215 151.53(15) . . ?
C115 Fe1 C215 127.64(16) . . ?
C211 Fe1 C215 41.33(14) . . ?
C111 Fe1 C213 118.97(16) . . ?
C212 Fe1 C213 40.73(14) . . ?
C112 Fe1 C213 105.60(17) . . ?
C115 Fe1 C213 155.65(16) . . ?
C211 Fe1 C213 68.88(15) . . ?
C215 Fe1 C213 68.11(16) . . ?
C111 Fe1 C214 152.43(16) . . ?
C212 Fe1 C214 68.16(16) . . ?
C112 Fe1 C214 116.92(16) . . ?
C115 Fe1 C214 163.79(16) . . ?
C211 Fe1 C214 68.76(15) . . ?
C215 Fe1 C214 40.41(15) . . ?
C213 Fe1 C214 40.06(16) . . ?
C111 Fe1 C113 69.14(15) . . ?
C212 Fe1 C113 162.21(16) . . ?
C112 Fe1 C113 40.76(15) . . ?
C115 Fe1 C113 68.38(17) . . ?
C211 Fe1 C113 154.21(16) . . ?
C215 Fe1 C113 118.28(16) . . ?
C213 Fe1 C113 124.14(17) . . ?
C214 Fe1 C113 105.89(17) . . ?
C111 Fe1 C114 69.16(16) . . ?
C212 Fe1 C114 156.58(16) . . ?
C112 Fe1 C114 68.64(16) . . ?
C115 Fe1 C114 40.62(16) . . ?
C211 Fe1 C114 121.07(16) . . ?
C215 Fe1 C114 108.08(16) . . ?
C213 Fe1 C114 161.51(16) . . ?
C214 Fe1 C114 125.45(17) . . ?
C113 Fe1 C114 40.30(17) . . ?
C111 P1 C131 103.86(17) . . ?
C111 P1 C121 102.29(17) . . ?
C131 P1 C121 102.39(17) . . ?
C111 P1 Ru2 117.27(12) . . ?
C131 P1 Ru2 118.45(12) . . ?
C121 P1 Ru2 110.43(12) . . ?
C115 C111 C112 107.3(3) . . ?
C115 C111 P1 125.0(3) . . ?
C112 C111 P1 127.7(3) . . ?
C115 C111 Fe1 69.9(2) . . ?
C112 C111 Fe1 69.7(2) . . ?
P1 C111 Fe1 126.34(19) . . ?
C113 C112 C111 107.6(4) . . ?
C113 C112 Fe1 70.2(2) . . ?
C111 C112 Fe1 68.8(2) . . ?
C114 C113 C112 108.7(4) . . ?
C114 C113 Fe1 70.0(2) . . ?
C112 C113 Fe1 69.1(2) . . ?
C113 C114 C115 108.4(4) . . ?
C113 C114 Fe1 69.8(2) . . ?
C115 C114 Fe1 69.2(2) . . ?
C114 C115 C111 108.0(3) . . ?
C114 C115 Fe1 70.2(2) . . ?
C111 C115 Fe1 68.6(2) . . ?
C126 C121 C122 118.8(4) . . ?
C126 C121 P1 121.2(3) . . ?
C122 C121 P1 119.9(3) . . ?
C123 C122 C121 120.7(4) . . ?
C124 C123 C122 119.7(4) . . ?
C125 C124 C123 119.9(4) . . ?
C124 C125 C126 120.4(5) . . ?
C121 C126 C125 120.5(4) . . ?
C132 C131 C136 118.8(4) . . ?
C132 C131 P1 121.5(3) . . ?
C136 C131 P1 119.8(3) . . ?
C133 C132 C131 120.2(4) . . ?
C132 C133 C134 120.8(4) . . ?
C135 C134 C133 119.2(4) . . ?
C136 C135 C134 120.2(4) . . ?
C135 C136 C131 120.8(4) . . ?
C211 P2 C221 100.49(17) . . ?
C211 P2 C231 99.80(18) . . ?
C221 P2 C231 101.73(18) . . ?
C211 P2 Ru3 118.67(13) . . ?
C221 P2 Ru3 115.93(12) . . ?
C231 P2 Ru3 117.20(13) . . ?
C212 C211 C215 106.6(3) . . ?
C212 C211 P2 127.3(3) . . ?
C215 C211 P2 125.9(3) . . ?
C212 C211 Fe1 69.0(2) . . ?
C215 C211 Fe1 69.4(2) . . ?
P2 C211 Fe1 130.4(2) . . ?
C213 C212 C211 108.4(3) . . ?
C213 C212 Fe1 70.2(2) . . ?
C211 C212 Fe1 69.8(2) . . ?
C214 C213 C212 108.2(3) . . ?
C214 C213 Fe1 70.1(2) . . ?
C212 C213 Fe1 69.0(2) . . ?
C213 C214 C215 108.8(3) . . ?
C213 C214 Fe1 69.8(2) . . ?
C215 C214 Fe1 69.6(2) . . ?
C214 C215 C211 108.0(3) . . ?
C214 C215 Fe1 70.0(2) . . ?
C211 C215 Fe1 69.2(2) . . ?
C222 C221 C226 118.8(4) . . ?
C222 C221 P2 121.5(3) . . ?
C226 C221 P2 119.7(3) . . ?
C223 C222 C221 120.3(4) . . ?
C224 C223 C222 120.3(4) . . ?
C223 C224 C225 120.1(4) . . ?
C226 C225 C224 120.1(4) . . ?
C225 C226 C221 120.3(4) . . ?
C236 C231 C232 117.8(4) . . ?
C236 C231 P2 120.6(3) . . ?
C232 C231 P2 121.4(3) . . ?
C233 C232 C231 120.6(4) . . ?
C234 C233 C232 120.5(4) . . ?
C235 C234 C233 119.8(4) . . ?
C234 C235 C236 119.8(5) . . ?
C231 C236 C235 121.5(4) . . ?
C103 O100 C100 106.8(4) . . ?
O100 C100 C101 106.5(4) . . ?
C102 C101 C100 106.4(5) . . ?
C101 C102 C103 105.5(5) . . ?
O100 C103 C102 106.7(5) . . ?
C200 O200 C203 109.0(5) . . ?
O200 C200 C201 107.1(5) . . ?
C200 C201 C202 100.2(6) . . ?
C203 C202 C201 102.1(5) . . ?
O200 C203 C202 104.3(6) . . ?
C300 O300 C303 107.2(9) . . ?
O300 C300 C301 105.8(10) . . ?
C302 C301 C300 103.8(10) . . ?
C303 C302 C301 104.9(10) . . ?
C302 C303 O300 107.1(10) . . ?
C400 O400 C403 111.2(10) . . ?
O400 C400 C401 105.4(9) . . ?
C400 C401 C402 102.1(9) . . ?
C403 C402 C401 100.9(9) . . ?
C402 C403 O400 106.2(10) . . ?
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 C12 1.900(4) . ?
Ru1 C11 1.903(4) . ?
Ru1 B7 2.224(4) . ?
Ru1 B3 2.234(4) . ?
Ru1 B6 2.242(4) . ?
Ru1 B11 2.242(4) . ?
Ru1 C1 2.243(4) . ?
Ru1 Ru2 2.7485(4) . ?
Ru1 Ru3 2.8309(4) . ?
Ru2 H7 1.73(4) . ?
Ru2 H99 1.78(4) . ?
Ru2 C14 1.874(4) . ?
Ru2 C13 1.896(4) . ?
Ru2 P1 2.3328(10) . ?
Ru2 B7 2.379(4) . ?
Ru2 Ru3 2.9953(4) . ?
Ru3 H99 1.79(4) . ?
Ru3 C16 1.866(4) . ?
Ru3 C15 1.948(4) . ?
Ru3 B11 2.143(4) . ?
Ru3 P2 2.3036(10) . ?
C1 B5 1.710(6) . ?
C1 B4 1.711(6) . ?
C1 B6 1.739(6) . ?
C1 B3 1.760(5) . ?
C1 S1 1.804(4) . ?
B3 B8 1.783(6) . ?
B3 B7 1.786(6) . ?
B3 B4 1.798(6) . ?
B4 B9 1.767(6) . ?
B4 B8 1.768(6) . ?
B4 B5 1.775(6) . ?
B5 B9 1.763(6) . ?
B5 B10 1.782(6) . ?
B5 B6 1.798(6) . ?
B6 B10 1.779(6) . ?
B6 B11 1.850(6) . ?
B7 H7 1.27(4) . ?
B7 B12 1.762(6) . ?
B7 B8 1.778(6) . ?
B7 B11 1.808(6) . ?
B8 B9 1.790(6) . ?
B8 B12 1.799(6) . ?
B9 B12 1.775(6) . ?
B9 B10 1.790(6) . ?
B10 B11 1.781(6) . ?
B10 B12 1.788(6) . ?
B12 B11 1.772(6) . ?
C11 O11 1.148(4) . ?
C12 O12 1.156(5) . ?
C13 O13 1.140(5) . ?
C14 O14 1.150(5) . ?
C15 O15 1.151(5) . ?
C16 O16 1.151(5) . ?
S1 C22 1.786(4) . ?
S1 C21 1.796(4) . ?
Fe1 C111 2.024(4) . ?
Fe1 C212 2.032(4) . ?
Fe1 C112 2.037(4) . ?
Fe1 C115 2.042(4) . ?
Fe1 C211 2.043(4) . ?
Fe1 C215 2.046(4) . ?
Fe1 C213 2.048(4) . ?
Fe1 C214 2.051(4) . ?
Fe1 C113 2.052(4) . ?
Fe1 C114 2.054(4) . ?
P1 C111 1.800(4) . ?
P1 C131 1.829(4) . ?
P1 C121 1.833(4) . ?
C111 C115 1.440(5) . ?
C111 C112 1.441(5) . ?
C112 C113 1.424(5) . ?
C113 C114 1.414(6) . ?
C114 C115 1.422(5) . ?
C121 C126 1.381(6) . ?
C121 C122 1.394(6) . ?
C122 C123 1.383(6) . ?
C123 C124 1.383(7) . ?
C124 C125 1.378(7) . ?
C125 C126 1.382(6) . ?
C131 C132 1.387(5) . ?
C131 C136 1.392(5) . ?
C132 C133 1.383(6) . ?
C133 C134 1.385(6) . ?
C134 C135 1.382(6) . ?
C135 C136 1.382(6) . ?
P2 C211 1.805(4) . ?
P2 C221 1.831(4) . ?
P2 C231 1.833(4) . ?
C211 C212 1.432(5) . ?
C211 C215 1.443(5) . ?
C212 C213 1.420(5) . ?
C213 C214 1.404(5) . ?
C214 C215 1.415(5) . ?
C221 C222 1.394(5) . ?
C221 C226 1.404(5) . ?
C222 C223 1.388(5) . ?
C223 C224 1.375(6) . ?
C224 C225 1.388(7) . ?
C225 C226 1.379(6) . ?
C231 C236 1.376(6) . ?
C231 C232 1.403(5) . ?
C232 C233 1.384(6) . ?
C233 C234 1.377(7) . ?
C234 C235 1.373(6) . ?
C235 C236 1.395(6) . ?
O100 C103 1.424(6) . ?
O100 C100 1.430(5) . ?
C100 C101 1.498(8) . ?
C101 C102 1.469(9) . ?
C102 C103 1.490(7) . ?
O200 C200 1.410(6) . ?
O200 C203 1.438(7) . ?
C200 C201 1.491(7) . ?
C201 C202 1.505(11) . ?
C202 C203 1.500(11) . ?
O300 C300 1.395(12) . ?
O300 C303 1.459(12) . ?
C300 C301 1.485(16) . ?
C301 C302 1.436(17) . ?
C302 C303 1.389(16) . ?
O400 C400 1.336(14) . ?
O400 C403 1.456(14) . ?
C400 C401 1.452(15) . ?
C401 C402 1.558(14) . ?
C402 C403 1.409(13) . ?
