#------------------------------------------------------------------------------
#$Date: 2024-11-15 14:46:36 +0200 (Fri, 15 Nov 2024) $
#$Revision: 295934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/13/4321305.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_4321305
loop_
_publ_author_name
'Andreas Geiss'
'Heinrich Vahrenkamp'
_publ_section_title
;
 M(μ-CN)Fe(μ-CN)M' Chains with Phthalocyanine Iron Centers: Preparation,
 Structures, and Isomerization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4029
_journal_page_last               4036
_journal_paper_doi               10.1021/ic0001412
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C116 H86 F6 Fe N10 P4 Ru2 Sb'
_chemical_formula_weight         2237.57
_chemical_name_common            '[RuCp(PPh3)2-CN-FePc-CN-RuCp(PPh3)2]SbF6'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.08(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.902(8)
_cell_length_b                   14.788(4)
_cell_length_c                   29.957(11)
_cell_measurement_temperature    190(2)
_cell_volume                     11329(6)
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       phi-mode-oscillation
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            56200
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             4524
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.718
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    Riding-Model
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1267
_refine_ls_number_reflns         20863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.301
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1930P)²+5.3854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2384
_refine_ls_wR_factor_ref         0.2665
_reflns_number_gt                15370
_reflns_number_total             20863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0001412_6.cif
_cod_data_source_block           g9(c10b)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (184 times).

'_geom_angle_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (361
time).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1930P)^2^+5.3854P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1930P)^2^+5.3854P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321305
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.48502(3) 0.07623(4) 0.19326(2) 0.05599(19) Uani 1 d . . .
Ru1 Ru 0.660059(17) -0.06812(3) 0.266639(15) 0.05955(15) Uani 1 d . . .
Ru2 Ru 0.288902(17) 0.07465(3) 0.123770(14) 0.05923(15) Uani 1 d . . .
P1 P 0.65069(6) -0.06201(10) 0.34176(5) 0.0670(4) Uani 1 d . . .
P2 P 0.71852(6) 0.05068(9) 0.27198(5) 0.0614(3) Uani 1 d . . .
P3 P 0.27623(6) 0.22972(10) 0.11868(5) 0.0683(4) Uani 1 d . . .
P4 P 0.28013(6) 0.04436(10) 0.04529(5) 0.0642(3) Uani 1 d . . .
N1 N 0.50946(17) 0.1096(3) 0.14091(14) 0.0601(9) Uani 1 d . . .
N2 N 0.47907(17) -0.0494(3) 0.17301(14) 0.0592(9) Uani 1 d . . .
N3 N 0.46025(17) 0.0429(3) 0.24561(15) 0.0625(10) Uani 1 d . . .
N4 N 0.49158(18) 0.2006(3) 0.21389(15) 0.0634(10) Uani 1 d . . .
N9 N 0.5581(2) 0.0479(3) 0.22847(16) 0.0701(11) Uani 1 d . . .
C33 C 0.59772(18) 0.0150(3) 0.24447(15) 0.0518(9) Uani 1 d . . .
N10 N 0.3672(2) 0.0911(3) 0.14064(15) 0.0646(10) Uani 1 d . . .
C75 C 0.4121(2) 0.0923(3) 0.15725(17) 0.0575(10) Uani 1 d . . .
N5 N 0.51014(19) -0.0371(3) 0.10533(15) 0.0630(10) Uani 1 d . . .
N6 N 0.4499(2) -0.1178(3) 0.23400(16) 0.0717(12) Uani 1 d . . .
N7 N 0.4578(2) 0.1905(3) 0.28008(17) 0.0741(12) Uani 1 d . . .
N8 N 0.5273(2) 0.2683(3) 0.15697(16) 0.0687(11) Uani 1 d . . .
C1 C 0.5254(2) 0.1938(3) 0.13203(18) 0.0617(11) Uani 1 d . . .
C2 C 0.5426(2) 0.1904(4) 0.09043(18) 0.0649(12) Uani 1 d . . .
C3 C 0.5606(3) 0.2570(4) 0.0663(2) 0.0737(14) Uani 1 d . . .
H3 H 0.5636 0.3171 0.0758 0.088 Uiso 1 calc R . .
C4 C 0.5739(3) 0.2288(5) 0.0271(2) 0.0856(18) Uani 1 d . . .
H4 H 0.5855 0.2715 0.0098 0.103 Uiso 1 calc R . .
C5 C 0.5702(3) 0.1379(5) 0.0129(2) 0.0826(17) Uani 1 d . . .
H5 H 0.5808 0.1216 -0.0127 0.099 Uiso 1 calc R . .
C6 C 0.5514(3) 0.0724(4) 0.0360(2) 0.0739(15) Uani 1 d . . .
H6 H 0.5481 0.0125 0.0261 0.089 Uiso 1 calc R . .
C7 C 0.5373(2) 0.1008(4) 0.07604(19) 0.0669(12) Uani 1 d . . .
C8 C 0.5174(2) 0.0513(4) 0.10812(18) 0.0622(12) Uani 1 d . . .
C9 C 0.4931(2) -0.0829(3) 0.13585(18) 0.0612(12) Uani 1 d . . .
C10 C 0.4861(2) -0.1798(3) 0.13401(19) 0.0655(12) Uani 1 d . . .
C11 C 0.4943(3) -0.2454(4) 0.1029(2) 0.0772(15) Uani 1 d . . .
H11 H 0.5065 -0.2295 0.0780 0.093 Uiso 1 calc R . .
C12 C 0.4837(3) -0.3335(4) 0.1107(2) 0.0880(19) Uani 1 d . . .
H12 H 0.4880 -0.3786 0.0905 0.106 Uiso 1 calc R . .
C13 C 0.4663(3) -0.3563(4) 0.1492(3) 0.095(2) Uani 1 d . . .
H13 H 0.4597 -0.4168 0.1537 0.114 Uiso 1 calc R . .
C14 C 0.4584(3) -0.2925(4) 0.1810(2) 0.0872(19) Uani 1 d . . .
H14 H 0.4469 -0.3085 0.2061 0.105 Uiso 1 calc R . .
C15 C 0.4693(2) -0.2018(4) 0.17191(19) 0.0687(13) Uani 1 d . . .
C16 C 0.4652(2) -0.1200(4) 0.19568(18) 0.0654(12) Uani 1 d . . .
C17 C 0.4474(2) -0.0417(4) 0.25597(19) 0.0687(13) Uani 1 d . . .
C18 C 0.4275(3) -0.0379(5) 0.2967(2) 0.0780(15) Uani 1 d . . .
C19 C 0.4103(3) -0.1037(6) 0.3206(3) 0.099(2) Uani 1 d . . .
H19 H 0.4083 -0.1640 0.3114 0.119 Uiso 1 calc R . .
C20 C 0.3959(4) -0.0761(7) 0.3591(3) 0.119(3) Uani 1 d . . .
H20 H 0.3860 -0.1192 0.3773 0.143 Uiso 1 calc R . .
C21 C 0.3961(4) 0.0151(8) 0.3713(3) 0.124(3) Uani 1 d . . .
H21 H 0.3844 0.0318 0.3963 0.149 Uiso 1 calc R . .
C22 C 0.4131(4) 0.0800(6) 0.3471(3) 0.102(2) Uani 1 d . . .
H22 H 0.4139 0.1407 0.3554 0.123 Uiso 1 calc R . .
C23 C 0.4291(3) 0.0520(5) 0.3095(2) 0.0778(15) Uani 1 d . . .
C24 C 0.4491(2) 0.1034(4) 0.27666(19) 0.0703(13) Uani 1 d . . .
C25 C 0.4781(2) 0.2331(4) 0.2520(2) 0.0723(14) Uani 1 d . . .
C26 C 0.4921(3) 0.3291(4) 0.2573(2) 0.0823(17) Uani 1 d . . .
C27 C 0.4893(4) 0.3915(5) 0.2915(3) 0.112(3) Uani 1 d . . .
H27 H 0.4771 0.3748 0.3161 0.135 Uiso 1 calc R . .
C28 C 0.5053(5) 0.4782(6) 0.2874(4) 0.138(4) Uani 1 d . . .
H28 H 0.5000 0.5232 0.3071 0.166 Uiso 1 calc R . .
C29 C 0.5301(5) 0.4997(5) 0.2531(4) 0.126(3) Uani 1 d . . .
H29 H 0.5450 0.5566 0.2535 0.151 Uiso 1 calc R . .
C30 C 0.5324(4) 0.4381(4) 0.2194(3) 0.101(2) Uani 1 d . . .
H30 H 0.5465 0.4530 0.1957 0.121 Uiso 1 calc R . .
C31 C 0.5126(3) 0.3526(4) 0.2228(2) 0.0786(16) Uani 1 d . . .
C32 C 0.5116(2) 0.2703(4) 0.1947(2) 0.0689(13) Uani 1 d . . .
C34 C 0.6983(3) -0.1443(5) 0.2226(3) 0.093(2) Uani 1 d . . .
H34 H 0.7258 -0.1207 0.2137 0.112 Uiso 1 calc R . .
C35 C 0.6448(4) -0.1341(5) 0.1969(2) 0.102(3) Uani 1 d . . .
H35 H 0.6306 -0.1027 0.1689 0.122 Uiso 1 calc R . .
C36 C 0.6170(3) -0.1824(4) 0.2232(3) 0.091(2) Uani 1 d . . .
H36 H 0.5808 -0.1877 0.2146 0.109 Uiso 1 calc R . .
C37 C 0.6508(3) -0.2193(4) 0.2622(3) 0.0872(18) Uani 1 d . . .
H37 H 0.6418 -0.2541 0.2843 0.105 Uiso 1 calc R . .
C38 C 0.7041(3) -0.1948(4) 0.2635(2) 0.0822(17) Uani 1 d . . .
H38 H 0.7351 -0.2096 0.2866 0.099 Uiso 1 calc R . .
C39 C 0.6083(3) 0.0218(4) 0.3567(2) 0.0721(14) Uani 1 d . . .
C40 C 0.6045(3) 0.1085(5) 0.3403(2) 0.0771(15) Uani 1 d . . .
H40 H 0.6211 0.1237 0.3183 0.093 Uiso 1 calc R . .
C41 C 0.5767(3) 0.1748(5) 0.3552(3) 0.095(2) Uani 1 d . . .
H41 H 0.5757 0.2337 0.3440 0.114 Uiso 1 calc R . .
C42 C 0.5505(4) 0.1523(7) 0.3868(3) 0.108(3) Uani 1 d . . .
H42 H 0.5317 0.1961 0.3971 0.130 Uiso 1 calc R . .
C43 C 0.5524(4) 0.0667(8) 0.4026(3) 0.120(3) Uani 1 d . . .
H43 H 0.5339 0.0515 0.4231 0.143 Uiso 1 calc R . .
C44 C 0.5810(3) 0.0016(6) 0.3892(3) 0.098(2) Uani 1 d . . .
H44 H 0.5826 -0.0564 0.4015 0.118 Uiso 1 calc R . .
C45 C 0.7109(3) -0.0537(4) 0.3916(2) 0.0769(15) Uani 1 d . . .
C46 C 0.7522(3) -0.1063(6) 0.3927(2) 0.098(2) Uani 1 d . . .
H46 H 0.7488 -0.1488 0.3690 0.117 Uiso 1 calc R . .
C47 C 0.8000(3) -0.0990(8) 0.4283(3) 0.116(3) Uani 1 d . . .
H47 H 0.8280 -0.1361 0.4283 0.139 Uiso 1 calc R . .
C48 C 0.8052(4) -0.0365(8) 0.4631(3) 0.117(3) Uani 1 d . . .
H48 H 0.8371 -0.0291 0.4865 0.140 Uiso 1 calc R . .
C49 C 0.7633(4) 0.0145(7) 0.4628(3) 0.129(4) Uani 1 d . . .
H49 H 0.7668 0.0559 0.4870 0.154 Uiso 1 calc R . .
C50 C 0.7162(4) 0.0075(6) 0.4284(3) 0.106(3) Uani 1 d . . .
H50 H 0.6880 0.0430 0.4294 0.128 Uiso 1 calc R . .
C51 C 0.6200(3) -0.1653(4) 0.3539(2) 0.0792(15) Uani 1 d . . .
C52 C 0.5685(3) -0.1853(6) 0.3248(3) 0.098(2) Uani 1 d . . .
H52 H 0.5524 -0.1471 0.2998 0.118 Uiso 1 calc R . .
C53 C 0.5422(4) -0.2591(7) 0.3327(4) 0.127(3) Uani 1 d . . .
H53 H 0.5083 -0.2706 0.3134 0.152 Uiso 1 calc R . .
C54 C 0.5658(6) -0.3171(8) 0.3695(4) 0.148(4) Uani 1 d . . .
H54 H 0.5473 -0.3659 0.3760 0.178 Uiso 1 calc R . .
C55 C 0.6170(6) -0.3022(7) 0.3966(4) 0.137(4) Uani 1 d . . .
H55 H 0.6337 -0.3438 0.4196 0.165 Uiso 1 calc R . .
C56 C 0.6439(4) -0.2265(5) 0.3899(3) 0.104(2) Uani 1 d . . .
H56 H 0.6778 -0.2160 0.4093 0.125 Uiso 1 calc R . .
C57 C 0.7029(3) 0.1613(4) 0.2911(2) 0.0751(14) Uani 1 d . . .
C58 C 0.7219(3) 0.1828(6) 0.3389(3) 0.100(2) Uani 1 d . . .
H58 H 0.7433 0.1433 0.3607 0.120 Uiso 1 calc R . .
C59 C 0.7069(6) 0.2676(10) 0.3526(5) 0.153(5) Uani 1 d . . .
H59 H 0.7184 0.2819 0.3844 0.183 Uiso 1 calc R . .
C60 C 0.6784(6) 0.3268(8) 0.3240(7) 0.163(6) Uani 1 d . . .
H60 H 0.6716 0.3828 0.3350 0.195 Uiso 1 calc R . .
C61 C 0.6580(5) 0.3052(6) 0.2767(5) 0.131(4) Uani 1 d . . .
H61 H 0.6363 0.3458 0.2559 0.157 Uiso 1 calc R . .
C62 C 0.6705(3) 0.2218(4) 0.2607(3) 0.093(2) Uani 1 d . . .
H62 H 0.6568 0.2071 0.2290 0.111 Uiso 1 calc R . .
C63 C 0.7872(2) 0.0382(4) 0.3061(2) 0.0724(14) Uani 1 d . . .
C64 C 0.8200(3) 0.1118(6) 0.3216(3) 0.095(2) Uani 1 d . . .
H64 H 0.8063 0.1699 0.3161 0.114 Uiso 1 calc R . .
C65 C 0.8735(3) 0.1002(8) 0.3457(3) 0.114(3) Uani 1 d . . .
H65 H 0.8953 0.1504 0.3538 0.137 Uiso 1 calc R . .
C66 C 0.8932(4) 0.0170(8) 0.3568(3) 0.124(3) Uani 1 d . . .
H66 H 0.9278 0.0096 0.3751 0.148 Uiso 1 calc R . .
C67 C 0.8605(4) -0.0607(7) 0.3405(3) 0.113(3) Uani 1 d . . .
H67 H 0.8741 -0.1188 0.3469 0.136 Uiso 1 calc R . .
C68 C 0.8092(3) -0.0477(6) 0.3154(3) 0.097(2) Uani 1 d . . .
H68 H 0.7882 -0.0979 0.3041 0.116 Uiso 1 calc R . .
C69 C 0.7246(2) 0.0746(4) 0.2131(2) 0.0671(13) Uani 1 d . . .
C70 C 0.7717(3) 0.0780(4) 0.2047(2) 0.0759(15) Uani 1 d . . .
H70 H 0.8024 0.0676 0.2291 0.091 Uiso 1 calc R . .
C71 C 0.7740(3) 0.0972(5) 0.1595(3) 0.095(2) Uani 1 d . . .
H71 H 0.8061 0.0983 0.1538 0.114 Uiso 1 calc R . .
C72 C 0.7291(4) 0.1140(6) 0.1238(2) 0.102(2) Uani 1 d . . .
H72 H 0.7307 0.1290 0.0941 0.123 Uiso 1 calc R . .
C73 C 0.6823(4) 0.1090(7) 0.1315(3) 0.118(3) Uani 1 d . . .
H73 H 0.6519 0.1190 0.1068 0.142 Uiso 1 calc R . .
C74 C 0.6789(3) 0.0894(5) 0.1753(2) 0.0914(19) Uani 1 d . . .
H74 H 0.6463 0.0860 0.1800 0.110 Uiso 1 calc R . .
C76 C 0.2521(4) -0.0570(5) 0.1318(3) 0.097(2) Uani 1 d . . .
H76 H 0.2447 -0.1015 0.1087 0.116 Uiso 1 calc R . .
C77 C 0.2188(3) 0.0103(5) 0.1351(3) 0.090(2) Uani 1 d . . .
H77 H 0.1852 0.0197 0.1148 0.108 Uiso 1 calc R . .
C78 C 0.2445(4) 0.0638(6) 0.1753(3) 0.103(3) Uani 1 d . . .
H78 H 0.2305 0.1136 0.1861 0.124 Uiso 1 calc R . .
C79 C 0.2935(3) 0.0285(7) 0.1950(2) 0.104(3) Uani 1 d . . .
H79 H 0.3190 0.0509 0.2213 0.124 Uiso 1 calc R . .
C80 C 0.2987(3) -0.0488(6) 0.1682(3) 0.099(2) Uani 1 d . . .
H80 H 0.3278 -0.0864 0.1741 0.119 Uiso 1 calc R . .
C81 C 0.2812(3) 0.2768(4) 0.1768(2) 0.0800(16) Uani 1 d . . .
C82 C 0.2436(3) 0.3328(6) 0.1843(3) 0.101(2) Uani 1 d . . .
H82 H 0.2139 0.3483 0.1599 0.121 Uiso 1 calc R . .
C83 C 0.2513(5) 0.3655(7) 0.2297(3) 0.130(4) Uani 1 d . . .
H83 H 0.2263 0.4039 0.2351 0.156 Uiso 1 calc R . .
C84 C 0.2940(5) 0.3431(8) 0.2662(3) 0.136(4) Uani 1 d . . .
H84 H 0.2974 0.3641 0.2963 0.164 Uiso 1 calc R . .
C85 C 0.3314(4) 0.2902(6) 0.2586(3) 0.116(3) Uani 1 d . . .
H85 H 0.3613 0.2767 0.2833 0.139 Uiso 1 calc R . .
C86 C 0.3255(3) 0.2562(5) 0.2145(3) 0.094(2) Uani 1 d . . .
H86 H 0.3513 0.2191 0.2097 0.113 Uiso 1 calc R . .
C87 C 0.2121(3) 0.2690(5) 0.0814(2) 0.0846(18) Uani 1 d . . .
C88 C 0.1693(4) 0.2226(7) 0.0760(5) 0.149(5) Uani 1 d . . .
H88 H 0.1722 0.1674 0.0915 0.178 Uiso 1 calc R . .
C89 C 0.1192(4) 0.2500(9) 0.0486(5) 0.153(5) Uani 1 d . . .
H89 H 0.0901 0.2159 0.0486 0.183 Uiso 1 calc R . .
C90 C 0.1137(5) 0.3172(13) 0.0253(4) 0.170(6) Uani 1 d . . .
H90 H 0.0814 0.3305 0.0037 0.204 Uiso 1 calc R . .
C91 C 0.1584(7) 0.379(2) 0.0308(8) 0.337(19) Uani 1 d . . .
H91 H 0.1546 0.4364 0.0175 0.404 Uiso 1 calc R . .
C92 C 0.2061(5) 0.3448(13) 0.0572(6) 0.236(10) Uani 1 d . . .
H92 H 0.2360 0.3773 0.0580 0.283 Uiso 1 calc R . .
C93 C 0.3220(3) 0.3041(4) 0.1034(3) 0.094(2) Uani 1 d G . .
C94 C 0.3514(7) 0.3644(10) 0.1368(3) 0.62(5) Uani 1 d G . .
H94 H 0.3467 0.3677 0.1662 0.748 Uiso 1 calc R . .
C95 C 0.3880(8) 0.4199(13) 0.1262(4) 1.14(14) Uani 1 d G . .
H95 H 0.4077 0.4602 0.1485 1.371 Uiso 1 calc R . .
C96 C 0.3951(5) 0.4150(10) 0.0822(5) 0.255(13) Uani 1 d G . .
H96 H 0.4195 0.4521 0.0752 0.306 Uiso 1 calc R . .
C97 C 0.3656(5) 0.3547(7) 0.0489(4) 0.35(2) Uani 1 d G . .
H97 H 0.3704 0.3514 0.0194 0.425 Uiso 1 calc R . .
C98 C 0.3291(5) 0.2992(5) 0.0594(3) 0.38(2) Uani 1 d G . .
H98 H 0.3094 0.2588 0.0371 0.452 Uiso 1 calc R . .
C99 C 0.2943(3) -0.0752(4) 0.03954(19) 0.0698(14) Uani 1 d . . .
C100 C 0.2629(3) -0.1327(5) 0.0055(2) 0.097(2) Uani 1 d . . .
H100 H 0.2336 -0.1099 -0.0172 0.116 Uiso 1 calc R . .
C101 C 0.2751(4) -0.2233(5) 0.0051(3) 0.115(3) Uani 1 d . . .
H101 H 0.2530 -0.2616 -0.0168 0.138 Uiso 1 calc R . .
C102 C 0.3186(4) -0.2566(5) 0.0362(3) 0.102(2) Uani 1 d . . .
H102 H 0.3266 -0.3175 0.0349 0.123 Uiso 1 calc R . .
C103 C 0.3516(3) -0.2027(5) 0.0699(2) 0.0866(17) Uani 1 d . . .
H103 H 0.3817 -0.2261 0.0913 0.104 Uiso 1 calc R . .
C104 C 0.3386(3) -0.1132(4) 0.0711(2) 0.0783(15) Uani 1 d . . .
H104 H 0.3604 -0.0764 0.0941 0.094 Uiso 1 calc R . .
C105 C 0.21521(17) 0.0585(4) 0.00403(18) 0.0766(15) Uani 1 d G . .
C106 C 0.2081(3) 0.1256(7) -0.0299(3) 0.54(3) Uani 1 d G . .
H106 H 0.2368 0.1566 -0.0332 0.653 Uiso 1 calc R . .
C107 C 0.1581(3) 0.1462(9) -0.0589(4) 0.66(5) Uani 1 d G . .
H107 H 0.1534 0.1911 -0.0816 0.790 Uiso 1 calc R . .
C108 C 0.1152(2) 0.0997(9) -0.0540(3) 0.214(8) Uani 1 d G . .
H108 H 0.0817 0.1135 -0.0734 0.257 Uiso 1 calc R . .
C109 C 0.12228(19) 0.0326(8) -0.0201(3) 0.176(6) Uani 1 d G . .
H109 H 0.0936 0.0015 -0.0168 0.211 Uiso 1 calc R . .
C110 C 0.1723(2) 0.0120(5) 0.0089(2) 0.228(10) Uani 1 d G . .
H110 H 0.1770 -0.0329 0.0316 0.274 Uiso 1 calc R . .
C111 C 0.3221(2) 0.0893(5) 0.01204(18) 0.0910(19) Uani 1 d G . .
C112 C 0.3716(2) 0.1242(4) 0.03397(15) 0.132(4) Uani 1 d G . .
H112 H 0.3835 0.1305 0.0665 0.158 Uiso 1 calc R . .
C113 C 0.4034(2) 0.1496(5) 0.0073(2) 0.106(2) Uani 1 d G . .
H113 H 0.4366 0.1730 0.0220 0.127 Uiso 1 calc R . .
C114 C 0.3856(3) 0.1402(7) -0.0412(2) 0.351(19) Uani 1 d G . .
H114 H 0.4069 0.1572 -0.0590 0.421 Uiso 1 calc R . .
C115 C 0.3361(3) 0.1053(7) -0.06314(15) 0.190(6) Uani 1 d G . .
H115 H 0.3242 0.0990 -0.0956 0.228 Uiso 1 calc R . .
C116 C 0.3043(3) 0.0798(6) -0.03651(19) 0.179(6) Uani 1 d G . .
H116 H 0.2711 0.0565 -0.0512 0.215 Uiso 1 calc R . .
Sb1 Sb 0.5000 -0.5000 0.0000 0.07592(19) Uani 1 d S . .
F1 F 0.5324(2) -0.3917(3) 0.02416(17) 0.1162(15) Uani 1 d . . .
F2 F 0.43505(19) -0.4484(3) -0.00665(19) 0.1162(15) Uani 1 d . . .
F3 F 0.4970(2) -0.4621(3) -0.05963(15) 0.1047(12) Uani 1 d . . .
Sb2 Sb 0.44609(12) 0.4383(4) 0.41654(13) 0.1354(12) Uani 0.25 d P . .
Sb3 Sb 0.43820(16) 0.3599(4) 0.43592(15) 0.1611(17) Uani 0.25 d P . .
F4 F 0.409(2) 0.334(4) 0.4592(18) 0.52(4) Uani 0.50 d P . .
F5 F 0.4135(10) 0.5246(17) 0.4187(9) 0.245(10) Uani 0.50 d P . .
F6 F 0.487(2) 0.403(3) 0.4843(12) 0.49(4) Uani 0.50 d P . .
F7 F 0.4886(19) 0.498(4) 0.397(2) 0.44(3) Uani 0.50 d P . .
F8 F 0.4859(13) 0.362(6) 0.4147(18) 0.65(6) Uani 0.50 d P . .
F9 F 0.3973(13) 0.373(3) 0.3667(12) 0.37(2) Uani 0.50 d P . .
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'
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'
Sb Sb -0.5866 1.5461 '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
N4 Fe1 C75 92.2(2) . . y
N4 Fe1 N1 89.79(19) . . y
C75 Fe1 N1 93.3(2) . . y
N4 Fe1 N2 179.4(2) . . y
C75 Fe1 N2 88.4(2) . . y
N1 Fe1 N2 90.37(18) . . y
N4 Fe1 N3 90.17(19) . . y
C75 Fe1 N3 86.5(2) . . y
N1 Fe1 N3 179.78(19) . . y
N2 Fe1 N3 89.67(19) . . y
N4 Fe1 N9 93.11(19) . . y
C75 Fe1 N9 174.7(2) . . y
N1 Fe1 N9 87.4(2) . . y
N2 Fe1 N9 86.31(18) . . y
N3 Fe1 N9 92.8(2) . . y
C33 Ru1 C34 127.3(3) . . y
C33 Ru1 C35 93.8(2) . . y
C34 Ru1 C35 37.1(3) . . y
C33 Ru1 C36 92.4(2) . . y
C34 Ru1 C36 61.2(3) . . y
C35 Ru1 C36 37.5(3) . . y
C33 Ru1 C38 153.4(2) . . y
C34 Ru1 C38 36.8(3) . . y
C35 Ru1 C38 62.6(3) . . y
C36 Ru1 C38 61.6(3) . . y
C33 Ru1 C37 121.4(2) . . y
C34 Ru1 C37 61.5(3) . . y
C35 Ru1 C37 61.6(3) . . y
C36 Ru1 C37 35.2(3) . . y
C38 Ru1 C37 38.2(3) . . y
C33 Ru1 P2 92.14(14) . . y
C34 Ru1 P2 89.8(2) . . y
C35 Ru1 P2 108.6(3) . . y
C36 Ru1 P2 146.1(2) . . y
C38 Ru1 P2 106.3(2) . . y
C37 Ru1 P2 144.4(2) . . y
C33 Ru1 P1 88.07(14) . . y
C34 Ru1 P1 143.1(2) . . y
C35 Ru1 P1 151.1(3) . . y
C36 Ru1 P1 113.6(2) . . y
C38 Ru1 P1 106.79(19) . . y
C37 Ru1 P1 93.0(2) . . y
P2 Ru1 P1 100.17(5) . . y
N10 Ru2 C79 93.1(3) . . y
N10 Ru2 C80 91.6(3) . . y
C79 Ru2 C80 37.6(3) . . y
N10 Ru2 C78 125.1(3) . . y
C79 Ru2 C78 36.0(3) . . y
C80 Ru2 C78 61.1(3) . . y
N10 Ru2 C76 122.7(3) . . y
C79 Ru2 C76 61.3(3) . . y
C80 Ru2 C76 36.3(3) . . y
C78 Ru2 C76 60.8(3) . . y
N10 Ru2 C77 151.3(2) . . y
C79 Ru2 C77 61.2(3) . . y
C80 Ru2 C77 60.5(3) . . y
C78 Ru2 C77 37.3(3) . . y
C76 Ru2 C77 35.6(3) . . y
N10 Ru2 P3 91.05(13) . . y
C79 Ru2 P3 109.4(3) . . y
C80 Ru2 P3 147.0(3) . . y
C78 Ru2 P3 91.0(2) . . y
C76 Ru2 P3 144.1(3) . . y
C77 Ru2 P3 108.5(2) . . y
N10 Ru2 P4 92.67(13) . . y
C79 Ru2 P4 150.8(3) . . y
C80 Ru2 P4 113.7(3) . . y
C78 Ru2 P4 140.8(3) . . y
C76 Ru2 P4 91.8(2) . . y
C77 Ru2 P4 104.2(2) . . y
P3 Ru2 P4 99.03(6) . . y
C51 P1 C39 99.4(3) . . y
C51 P1 C45 103.5(3) . . y
C39 P1 C45 102.4(3) . . y
C51 P1 Ru1 110.4(2) . . y
C39 P1 Ru1 121.5(2) . . y
C45 P1 Ru1 117.0(2) . . y
C63 P2 C57 101.9(3) . . y
C63 P2 C69 100.3(3) . . y
C57 P2 C69 103.0(3) . . y
C63 P2 Ru1 120.5(2) . . y
C57 P2 Ru1 118.8(2) . . y
C69 P2 Ru1 109.60(18) . . y
C93 P3 C87 103.7(4) . . y
C93 P3 C81 98.9(3) . . y
C87 P3 C81 103.6(3) . . y
C93 P3 Ru2 121.3(2) . . y
C87 P3 Ru2 116.4(3) . . y
C81 P3 Ru2 110.3(2) . . y
C105 P4 C99 103.4(3) . . y
C105 P4 C111 102.2(2) . . y
C99 P4 C111 96.7(3) . . y
C105 P4 Ru2 116.1(2) . . y
C99 P4 Ru2 108.78(18) . . y
C111 P4 Ru2 126.0(2) . . y
C1 N1 C8 107.7(4) . . y
C1 N1 Fe1 126.3(3) . . y
C8 N1 Fe1 125.8(4) . . y
C16 N2 C9 108.3(4) . . y
C16 N2 Fe1 125.9(4) . . y
C9 N2 Fe1 125.5(3) . . y
C17 N3 C24 108.5(5) . . y
C17 N3 Fe1 126.3(4) . . y
C24 N3 Fe1 125.1(4) . . y
C32 N4 C25 108.7(5) . . y
C32 N4 Fe1 126.3(4) . . y
C25 N4 Fe1 124.9(4) . . y
C33 N9 Fe1 166.1(4) . . y
N9 C33 Ru1 167.6(4) . . y
C75 N10 Ru2 168.1(4) . . y
N10 C75 Fe1 168.7(4) . . y
C8 N5 C9 122.5(5) . . y
C17 N6 C16 121.9(5) . . y
C25 N7 C24 122.0(5) . . y
C1 N8 C32 122.4(5) . . y
N8 C1 N1 127.3(5) . . y
N8 C1 C2 123.1(5) . . y
N1 C1 C2 109.6(4) . . y
C7 C2 C3 122.1(5) . . y
C7 C2 C1 105.7(5) . . y
C3 C2 C1 132.2(5) . . y
C4 C3 C2 116.6(6) . . y
C3 C4 C5 121.9(6) . . y
C6 C5 C4 121.6(6) . . y
C5 C6 C7 116.8(6) . . y
C2 C7 C6 120.9(5) . . y
C2 C7 C8 107.6(5) . . y
C6 C7 C8 131.5(5) . . y
N5 C8 N1 127.9(5) . . y
N5 C8 C7 122.7(5) . . y
N1 C8 C7 109.3(5) . . y
N5 C9 N2 127.8(5) . . y
N5 C9 C10 123.3(5) . . y
N2 C9 C10 108.9(5) . . y
C15 C10 C11 122.6(5) . . y
C15 C10 C9 105.9(5) . . y
C11 C10 C9 131.5(6) . . y
C12 C11 C10 117.2(6) . . y
C11 C12 C13 120.4(6) . . y
C14 C13 C12 123.5(6) . . y
C13 C14 C15 115.1(7) . . y
C10 C15 C14 121.3(6) . . y
C10 C15 C16 107.8(5) . . y
C14 C15 C16 130.9(6) . . y
N6 C16 N2 128.1(5) . . y
N6 C16 C15 122.9(5) . . y
N2 C16 C15 109.0(5) . . y
N6 C17 N3 128.1(5) . . y
N6 C17 C18 122.3(5) . . y
N3 C17 C18 109.7(5) . . y
C19 C18 C23 121.5(7) . . y
C19 C18 C17 132.2(7) . . y
C23 C18 C17 106.2(5) . . y
C18 C19 C20 116.9(8) . . y
C19 C20 C21 121.5(8) . . y
C22 C21 C20 121.0(8) . . y
C21 C22 C23 117.4(8) . . y
C18 C23 C22 121.5(7) . . y
C18 C23 C24 107.3(5) . . y
C22 C23 C24 131.1(7) . . y
N7 C24 N3 128.0(6) . . y
N7 C24 C23 123.5(5) . . y
N3 C24 C23 108.3(5) . . y
N7 C25 N4 129.3(5) . . y
N7 C25 C26 123.2(5) . . y
N4 C25 C26 107.5(6) . . y
C31 C26 C27 121.1(7) . . y
C31 C26 C25 108.5(5) . . y
C27 C26 C25 130.4(7) . . y
C28 C27 C26 117.5(9) . . y
C27 C28 C29 120.3(8) . . y
C30 C29 C28 121.3(8) . . y
C29 C30 C31 116.4(9) . . y
C26 C31 C30 122.8(6) . . y
C26 C31 C32 106.4(5) . . y
C30 C31 C32 130.7(7) . . y
N8 C32 N4 127.7(5) . . y
N8 C32 C31 123.3(5) . . y
N4 C32 C31 108.9(5) . . y
C38 C34 C35 110.6(7) . . y
C38 C34 Ru1 72.3(4) . . y
C35 C34 Ru1 71.9(4) . . y
C34 C35 C36 105.2(6) . . y
C34 C35 Ru1 71.0(4) . . y
C36 C35 Ru1 71.2(4) . . y
C37 C36 C35 110.5(7) . . y
C37 C36 Ru1 73.3(4) . . y
C35 C36 Ru1 71.2(4) . . y
C36 C37 C38 108.3(7) . . y
C36 C37 Ru1 71.5(4) . . y
C38 C37 Ru1 70.4(3) . . y
C34 C38 C37 105.4(6) . . y
C34 C38 Ru1 70.9(3) . . y
C37 C38 Ru1 71.5(3) . . y
C40 C39 C44 116.6(6) . . y
C40 C39 P1 122.0(5) . . y
C44 C39 P1 121.2(5) . . y
C39 C40 C41 122.4(7) . . y
C40 C41 C42 119.3(8) . . y
C43 C42 C41 119.5(8) . . y
C42 C43 C44 121.5(9) . . y
C43 C44 C39 120.7(9) . . y
C46 C45 C50 118.2(7) . . y
C46 C45 P1 119.6(6) . . y
C50 C45 P1 122.2(6) . . y
C45 C46 C47 122.0(8) . . y
C48 C47 C46 119.1(9) . . y
C49 C48 C47 119.0(8) . . y
C48 C49 C50 122.4(9) . . y
C49 C50 C45 119.2(9) . . y
C56 C51 C52 117.7(7) . . y
C56 C51 P1 124.5(6) . . y
C52 C51 P1 117.9(5) . . y
C53 C52 C51 121.4(8) . . y
C52 C53 C54 120.0(9) . . y
C55 C54 C53 119.7(9) . . y
C56 C55 C54 121.1(9) . . y
C55 C56 C51 120.0(9) . . y
C62 C57 C58 119.0(6) . . y
C62 C57 P2 122.3(5) . . y
C58 C57 P2 118.6(5) . . y
C57 C58 C59 116.8(10) . . y
C60 C59 C58 124.6(12) . . y
C59 C60 C61 119.0(10) . . y
C60 C61 C62 119.4(10) . . y
C57 C62 C61 120.9(9) . . y
C64 C63 C68 117.6(7) . . y
C64 C63 P2 122.5(5) . . y
C68 C63 P2 119.8(5) . . y
C63 C64 C65 121.3(8) . . y
C66 C65 C64 120.1(9) . . y
C65 C66 C67 119.8(8) . . y
C68 C67 C66 118.8(8) . . y
C67 C68 C63 122.1(8) . . y
C70 C69 C74 118.4(6) . . y
C70 C69 P2 122.8(5) . . y
C74 C69 P2 118.8(5) . . y
C69 C70 C71 120.4(7) . . y
C72 C71 C70 120.0(8) . . y
C73 C72 C71 120.0(7) . . y
C72 C73 C74 121.2(8) . . y
C73 C74 C69 120.0(8) . . y
C77 C76 C80 109.4(7) . . y
C77 C76 Ru2 72.2(4) . . y
C80 C76 Ru2 71.7(4) . . y
C76 C77 C78 108.0(7) . . y
C76 C77 Ru2 72.2(4) . . y
C78 C77 Ru2 71.3(4) . . y
C79 C78 C77 107.7(7) . . y
C79 C78 Ru2 71.1(4) . . y
C77 C78 Ru2 71.4(4) . . y
C78 C79 C80 108.1(7) . . y
C78 C79 Ru2 72.9(4) . . y
C80 C79 Ru2 71.9(4) . . y
C76 C80 C79 106.9(8) . . y
C76 C80 Ru2 72.0(4) . . y
C79 C80 Ru2 70.5(4) . . y
C82 C81 C86 118.8(6) . . y
C82 C81 P3 122.8(6) . . y
C86 C81 P3 118.4(5) . . y
C81 C82 C83 118.3(8) . . y
C84 C83 C82 122.1(8) . . y
C85 C84 C83 119.6(8) . . y
C84 C85 C86 120.3(8) . . y
C85 C86 C81 120.8(7) . . y
C88 C87 C92 115.2(9) . . y
C88 C87 P3 122.3(6) . . y
C92 C87 P3 122.5(8) . . y
C87 C88 C89 124.8(11) . . y
C90 C89 C88 120.2(14) . . y
C89 C90 C91 119.9(12) . . y
C92 C91 C90 114.7(18) . . y
C87 C92 C91 124.2(17) . . y
C94 C93 C98 120.0 . . y
C94 C93 P3 119.2(4) . . y
C98 C93 P3 120.8(4) . . y
C95 C94 C93 120.0 . . y
C94 C95 C96 120.0 . . y
C97 C96 C95 120.0 . . y
C96 C97 C98 120.0 . . y
C97 C98 C93 120.0 . . y
C104 C99 C100 116.6(6) . . y
C104 C99 P4 119.2(4) . . y
C100 C99 P4 124.2(5) . . y
C101 C100 C99 120.5(7) . . y
C102 C101 C100 120.5(7) . . y
C101 C102 C103 121.5(7) . . y
C104 C103 C102 117.9(7) . . y
C103 C104 C99 123.0(6) . . y
C106 C105 C110 120.0 . . y
C106 C105 P4 117.7(3) . . y
C110 C105 P4 121.8(3) . . y
C107 C106 C105 120.0 . . y
C106 C107 C108 120.0 . . y
C107 C108 C109 120.0 . . y
C110 C109 C108 120.0 . . y
C109 C110 C105 120.0 . . y
C112 C111 C116 120.0 . . y
C112 C111 P4 122.4(3) . . y
C116 C111 P4 117.3(3) . . y
C113 C112 C111 120.0 . . y
C112 C113 C114 120.0 . . y
C113 C114 C115 120.0 . . y
C116 C115 C114 120.0 . . y
C115 C116 C111 120.0 . . y
F3 Sb1 F3 180.0 . 3_645 y
F3 Sb1 F1 90.6(2) . 3_645 y
F3 Sb1 F1 89.4(2) 3_645 3_645 y
F3 Sb1 F1 89.4(2) . . y
F3 Sb1 F1 90.6(2) 3_645 . y
F1 Sb1 F1 180.0 3_645 . y
F3 Sb1 F2 89.2(2) . 3_645 y
F3 Sb1 F2 90.8(2) 3_645 3_645 y
F1 Sb1 F2 90.0(3) 3_645 3_645 y
F1 Sb1 F2 90.0(2) . 3_645 y
F3 Sb1 F2 90.8(2) . . y
F3 Sb1 F2 89.2(2) 3_645 . y
F1 Sb1 F2 90.0(3) 3_645 . y
F1 Sb1 F2 90.0(3) . . y
F2 Sb1 F2 180.0 3_645 . y
Sb3 Sb2 F5 121.4(10) . . y
Sb3 Sb2 F8 66(3) . . y
F5 Sb2 F8 171(3) . . y
Sb3 Sb2 F7 145(2) . . y
F5 Sb2 F7 92(2) . . y
F8 Sb2 F7 80(3) . . y
Sb3 Sb2 F9 75.0(15) . . y
F5 Sb2 F9 100.7(14) . . y
F8 Sb2 F9 85.4(18) . . y
F7 Sb2 F9 111(2) . . y
Sb3 Sb2 F6 57.4(14) . . y
F5 Sb2 F6 107.4(15) . . y
F8 Sb2 F6 72(2) . . y
F7 Sb2 F6 106(3) . . y
F9 Sb2 F6 132(2) . . y
Sb3 Sb2 F4 21.7(14) . . y
F5 Sb2 F4 99.7(18) . . y
F8 Sb2 F4 88(3) . . y
F7 Sb2 F4 163(3) . . y
F9 Sb2 F4 78.2(18) . . y
F6 Sb2 F4 60(2) . . y
F4 Sb3 Sb2 135(3) . . y
F4 Sb3 F8 160(5) . . y
Sb2 Sb3 F8 64(3) . . y
F4 Sb3 F6 95(3) . . y
Sb2 Sb3 F6 82.2(18) . . y
F8 Sb3 F6 81(2) . . y
F4 Sb3 F9 111(3) . . y
Sb2 Sb3 F9 65.3(13) . . y
F8 Sb3 F9 81(2) . . y
F6 Sb3 F9 147(2) . . y
F4 Sb3 F5 103(3) . . y
Sb2 Sb3 F5 31.7(6) . . y
F8 Sb3 F5 96(3) . . y
F6 Sb3 F5 84.1(15) . . y
F9 Sb3 F5 71.0(13) . . y
Sb3 F4 Sb2 23.2(17) . . y
Sb2 F5 Sb3 26.9(5) . . y
Sb3 F6 Sb2 40.4(6) . . y
Sb2 F8 Sb3 50.1(8) . . y
Sb2 F9 Sb3 39.6(6) . . y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N4 1.931(4) . y
Fe1 C75 1.937(5) . y
Fe1 N1 1.943(4) . y
Fe1 N2 1.945(4) . y
Fe1 N3 1.948(5) . y
Fe1 N9 1.967(5) . y
Ru1 C33 2.019(5) . y
Ru1 C34 2.215(6) . y
Ru1 C35 2.226(6) . y
Ru1 C36 2.226(6) . y
Ru1 C38 2.233(5) . y
Ru1 C37 2.248(6) . y
Ru1 P2 2.3302(15) . y
Ru1 P1 2.3428(18) . y
Ru2 N10 2.022(5) . y
Ru2 C79 2.208(6) . y
Ru2 C80 2.227(7) . y
Ru2 C78 2.231(6) . y
Ru2 C76 2.231(6) . y
Ru2 C77 2.232(6) . y
Ru2 P3 2.3164(17) . y
Ru2 P4 2.3323(16) . y
P1 C51 1.825(7) . y
P1 C39 1.832(7) . y
P1 C45 1.835(6) . y
P2 C63 1.823(6) . y
P2 C57 1.825(6) . y
P2 C69 1.855(6) . y
P3 C93 1.812(6) . y
P3 C87 1.834(7) . y
P3 C81 1.840(6) . y
P4 C105 1.811(4) . y
P4 C99 1.828(6) . y
P4 C111 1.845(5) . y
N1 C1 1.371(7) . y
N1 C8 1.373(7) . y
N2 C16 1.360(7) . y
N2 C9 1.374(7) . y
N3 C17 1.361(8) . y
N3 C24 1.389(7) . y
N4 C32 1.368(7) . y
N4 C25 1.388(7) . y
N9 C33 1.133(7) . y
N10 C75 1.156(7) . y
N5 C8 1.320(7) . y
N5 C9 1.329(7) . y
N6 C17 1.316(8) . y
N6 C16 1.335(7) . y
N7 C25 1.298(8) . y
N7 C24 1.306(8) . y
N8 C1 1.322(7) . y
N8 C32 1.326(8) . y
C1 C2 1.458(8) . y
C2 C7 1.387(8) . y
C2 C3 1.395(8) . y
C3 C4 1.393(9) . y
C4 C5 1.404(10) . y
C5 C6 1.375(9) . y
C6 C7 1.428(8) . y
C7 C8 1.438(8) . y
C9 C10 1.444(7) . y
C10 C15 1.384(8) . y
C10 C11 1.411(8) . y
C11 C12 1.370(9) . y
C12 C13 1.415(11) . y
C13 C14 1.402(10) . y
C14 C15 1.417(8) . y
C15 C16 1.425(8) . y
C17 C18 1.475(8) . y
C18 C19 1.372(10) . y
C18 C23 1.381(10) . y
C19 C20 1.388(12) . y
C20 C21 1.395(13) . y
C21 C22 1.366(13) . y
C22 C23 1.387(9) . y
C23 C24 1.471(9) . y
C25 C26 1.465(9) . y
C26 C31 1.359(10) . y
C26 C27 1.399(9) . y
C27 C28 1.370(13) . y
C28 C29 1.423(15) . y
C29 C30 1.375(11) . y
C30 C31 1.389(10) . y
C31 C32 1.473(8) . y
C34 C38 1.402(10) . y
C34 C35 1.414(12) . y
C35 C36 1.433(12) . y
C36 C37 1.353(10) . y
C37 C38 1.465(10) . y
C39 C40 1.366(9) . y
C39 C44 1.421(10) . y
C40 C41 1.386(9) . y
C41 C42 1.388(13) . y
C42 C43 1.347(13) . y
C43 C44 1.368(12) . y
C45 C46 1.350(10) . y
C45 C50 1.398(10) . y
C46 C47 1.397(11) . y
C47 C48 1.366(13) . y
C48 C49 1.355(14) . y
C49 C50 1.368(11) . y
C51 C56 1.402(9) . y
C51 C52 1.421(10) . y
C52 C53 1.361(11) . y
C53 C54 1.387(15) . y
C54 C55 1.382(17) . y
C55 C56 1.380(12) . y
C57 C62 1.377(10) . y
C57 C58 1.400(9) . y
C58 C59 1.417(14) . y
C59 C60 1.297(19) . y
C60 C61 1.387(18) . y
C61 C62 1.403(12) . y
C63 C64 1.386(10) . y
C63 C68 1.393(10) . y
C64 C65 1.406(11) . y
C65 C66 1.341(14) . y
C66 C67 1.437(14) . y
C67 C68 1.365(11) . y
C69 C70 1.366(9) . y
C69 C74 1.406(9) . y
C70 C71 1.407(9) . y
C71 C72 1.365(12) . y
C72 C73 1.351(13) . y
C73 C74 1.375(10) . y
C76 C77 1.364(12) . y
C76 C80 1.390(12) . y
C77 C78 1.427(11) . y
C78 C79 1.370(13) . y
C79 C80 1.427(13) . y
C81 C82 1.379(10) . y
C81 C86 1.398(10) . y
C82 C83 1.397(11) . y
C83 C84 1.359(14) . y
C84 C85 1.347(13) . y
C85 C86 1.376(10) . y
C87 C88 1.309(13) . y
C87 C92 1.316(14) . y
C88 C89 1.402(14) . y
C89 C90 1.198(18) . y
C90 C91 1.48(3) . y
C91 C92 1.378(18) . y
C93 C94 1.3900 . y
C93 C98 1.3900 . y
C94 C95 1.3900 . y
C95 C96 1.3900 . y
C96 C97 1.3900 . y
C97 C98 1.3900 . y
C99 C104 1.390(9) . y
C99 C100 1.394(9) . y
C100 C101 1.380(11) . y
C101 C102 1.343(12) . y
C102 C103 1.373(10) . y
C103 C104 1.371(9) . y
C105 C106 1.3900 . y
C105 C110 1.3900 . y
C106 C107 1.3900 . y
C107 C108 1.3900 . y
C108 C109 1.3900 . y
C109 C110 1.3900 . y
C111 C112 1.3900 . y
C111 C116 1.3900 . y
C112 C113 1.3900 . y
C113 C114 1.3900 . y
C114 C115 1.3900 . y
C115 C116 1.3900 . y
Sb1 F3 1.850(4) . y
Sb1 F3 1.850(4) 3_645 y
Sb1 F1 1.859(4) 3_645 y
Sb1 F1 1.859(4) . y
Sb1 F2 1.859(5) 3_645 y
Sb1 F2 1.859(5) . y
Sb2 Sb3 1.342(6) . y
Sb2 F5 1.56(3) . y
Sb2 F8 1.57(5) . y
Sb2 F7 1.69(5) . y
Sb2 F9 1.91(3) . y
Sb2 F6 2.05(3) . y
Sb2 F4 2.41(5) . y
Sb3 F4 1.26(4) . y
Sb3 F8 1.60(4) . y
Sb3 F6 1.74(3) . y
Sb3 F9 2.03(3) . y
Sb3 F5 2.54(3) . y
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2024-11-15T14:40:08+02:00
;
 Removed multiple data items that had the 'Y' placeholder value.
;
