#------------------------------------------------------------------------------
#$Date: 2024-11-15 14:46:36 +0200 (Fri, 15 Nov 2024) $
#$Revision: 295934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/13/4321301.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_4321301
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            'C77 H53 Cl6 Fe N10 P2 Ru'
_chemical_formula_weight         1549.85
_chemical_name_common            '[RuCp(PPh3)2-CN-FePc-CN]*2CHCl3'
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.98(2)
_cell_angle_beta                 103.32(3)
_cell_angle_gamma                108.34(2)
_cell_formula_units_Z            2
_cell_length_a                   13.570(4)
_cell_length_b                   15.394(4)
_cell_length_c                   18.178(6)
_cell_measurement_temperature    190(2)
_cell_volume                     3465.8(19)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  NONIUS-TURBO-CAD4
_diffrn_measurement_method       Omega-2Theta
_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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.1446
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14177
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.97
_diffrn_standards_interval_count 'OCR every 200 refl.'
_diffrn_standards_interval_time  'ICR every 7200s'
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1574
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.724
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    Riding-Model
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         13579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1872
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0996P)²+24.0831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1849
_refine_ls_wR_factor_ref         0.2404
_reflns_number_gt                7580
_reflns_number_total             13579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0001412_2.cif
_cod_data_source_block           g18(c6)
_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 (117 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 (207
times).

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^)+(0.0996P)^2^+24.0831P] 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^)+(0.0996P)^2^+24.0831P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3465.8(18)
_cod_database_code               4321301
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.01592(9) 0.18577(8) 0.85618(6) 0.0164(3) Uani 1 d . . .
Ru1 Ru 0.39534(5) 0.22276(5) 0.84869(4) 0.01812(19) Uani 1 d . . .
P1 P 0.40748(16) 0.32894(15) 0.76457(12) 0.0187(5) Uani 1 d . . .
P2 P 0.34515(16) 0.08256(15) 0.77089(12) 0.0182(4) Uani 1 d . . .
N1 N 0.0930(5) 0.1750(5) 0.9583(4) 0.0208(15) Uani 1 d . . .
N2 N -0.0248(5) 0.0529(4) 0.8256(4) 0.0209(15) Uani 1 d . . .
N3 N -0.0532(5) 0.1978(5) 0.7530(4) 0.0183(14) Uani 1 d . . .
N4 N 0.0553(5) 0.3189(4) 0.8869(4) 0.0195(15) Uani 1 d . . .
C33 C 0.2421(7) 0.2096(5) 0.8341(5) 0.0202(17) Uani 1 d . . .
N9 N 0.1544(5) 0.2040(4) 0.8311(4) 0.0168(14) Uani 1 d . . .
C75 C -0.1195(6) 0.1695(5) 0.8826(5) 0.0220(18) Uani 1 d . . .
N10 N -0.1991(6) 0.1621(5) 0.8964(5) 0.0348(19) Uani 1 d . . .
N5 N 0.0745(6) 0.0134(5) 0.9390(4) 0.0230(15) Uani 1 d . . .
N6 N -0.1251(5) 0.0362(5) 0.6943(4) 0.0245(16) Uani 1 d . . .
N7 N -0.0205(5) 0.3617(5) 0.7680(4) 0.0226(15) Uani 1 d . . .
N8 N 0.1590(5) 0.3356(4) 1.0176(4) 0.0189(14) Uani 1 d . . .
C1 C 0.1546(6) 0.2476(6) 1.0140(4) 0.0197(17) Uani 1 d . . .
C2 C 0.2223(7) 0.2169(6) 1.0743(5) 0.0221(18) Uani 1 d . . .
C3 C 0.2981(8) 0.2613(6) 1.1420(5) 0.032(2) Uani 1 d . . .
H3 H 0.3159 0.3244 1.1575 0.038 Uiso 1 calc R . .
C4 C 0.3463(8) 0.2097(7) 1.1854(5) 0.035(2) Uani 1 d . . .
H4 H 0.3984 0.2388 1.2309 0.042 Uiso 1 calc R . .
C5 C 0.3199(8) 0.1142(7) 1.1637(5) 0.036(2) Uani 1 d . . .
H5 H 0.3534 0.0808 1.1951 0.043 Uiso 1 calc R . .
C6 C 0.2443(7) 0.0698(6) 1.0958(5) 0.027(2) Uani 1 d . . .
H6 H 0.2268 0.0067 1.0802 0.033 Uiso 1 calc R . .
C7 C 0.1956(6) 0.1216(6) 1.0517(5) 0.0238(19) Uani 1 d . . .
C8 C 0.1141(7) 0.0978(6) 0.9783(5) 0.0215(18) Uani 1 d . . .
C9 C 0.0080(6) -0.0064(6) 0.8691(5) 0.0220(18) Uani 1 d . . .
C10 C -0.0347(7) -0.0999(6) 0.8264(5) 0.028(2) Uani 1 d . . .
C11 C -0.0230(7) -0.1824(6) 0.8435(6) 0.031(2) Uani 1 d . . .
H11 H 0.0178 -0.1865 0.8910 0.037 Uiso 1 calc R . .
C12 C -0.0739(8) -0.2587(6) 0.7875(6) 0.038(2) Uani 1 d . . .
H12 H -0.0661 -0.3151 0.7971 0.046 Uiso 1 calc R . .
C13 C -0.1362(8) -0.2534(7) 0.7174(6) 0.042(3) Uani 1 d . . .
H13 H -0.1712 -0.3068 0.6814 0.050 Uiso 1 calc R . .
C14 C -0.1480(7) -0.1707(7) 0.6994(6) 0.035(2) Uani 1 d . . .
H14 H -0.1891 -0.1672 0.6519 0.042 Uiso 1 calc R . .
C15 C -0.0958(7) -0.0934(5) 0.7553(5) 0.0236(19) Uani 1 d . . .
C16 C -0.0865(6) 0.0031(6) 0.7560(5) 0.0225(18) Uani 1 d . . .
C17 C -0.1052(6) 0.1263(6) 0.6930(5) 0.0210(18) Uani 1 d . . .
C18 C -0.1380(6) 0.1628(6) 0.6247(5) 0.0243(19) Uani 1 d . . .
C19 C -0.1880(7) 0.1210(7) 0.5485(5) 0.033(2) Uani 1 d . . .
H19 H -0.2085 0.0573 0.5344 0.039 Uiso 1 calc R . .
C20 C -0.2059(8) 0.1774(8) 0.4952(5) 0.039(3) Uani 1 d . . .
H20 H -0.2377 0.1516 0.4441 0.047 Uiso 1 calc R . .
C21 C -0.1776(8) 0.2711(8) 0.5161(6) 0.042(3) Uani 1 d . . .
H21 H -0.1927 0.3069 0.4787 0.050 Uiso 1 calc R . .
C22 C -0.1274(8) 0.3142(7) 0.5910(6) 0.035(2) Uani 1 d . . .
H22 H -0.1071 0.3780 0.6042 0.042 Uiso 1 calc R . .
C23 C -0.1082(7) 0.2580(6) 0.6460(5) 0.0258(19) Uani 1 d . . .
C24 C -0.0562(6) 0.2779(6) 0.7269(5) 0.0194(17) Uani 1 d . . .
C25 C 0.0274(6) 0.3791(5) 0.8419(5) 0.0208(17) Uani 1 d . . .
C26 C 0.0616(6) 0.4695(6) 0.8882(5) 0.0220(18) Uani 1 d . . .
C27 C 0.0522(7) 0.5527(6) 0.8705(6) 0.029(2) Uani 1 d . . .
H27 H 0.0182 0.5586 0.8214 0.035 Uiso 1 calc R . .
C28 C 0.0960(7) 0.6276(6) 0.9296(6) 0.034(2) Uani 1 d . . .
H28 H 0.0936 0.6854 0.9195 0.041 Uiso 1 calc R . .
C29 C 0.1429(7) 0.6177(6) 1.0029(6) 0.032(2) Uani 1 d . . .
H29 H 0.1683 0.6685 1.0415 0.038 Uiso 1 calc R . .
C30 C 0.1532(6) 0.5351(6) 1.0208(5) 0.0249(19) Uani 1 d . . .
H30 H 0.1874 0.5294 1.0699 0.030 Uiso 1 calc R . .
C31 C 0.1098(6) 0.4602(5) 0.9615(5) 0.0211(18) Uani 1 d . . .
C32 C 0.1088(6) 0.3651(5) 0.9584(5) 0.0191(17) Uani 1 d . . .
C34 C 0.5144(7) 0.1784(7) 0.9297(5) 0.034(2) Uani 1 d . . .
H34 H 0.5253 0.1227 0.9194 0.040 Uiso 1 calc R . .
C35 C 0.4383(7) 0.1925(7) 0.9672(5) 0.036(2) Uani 1 d . . .
H35 H 0.3908 0.1476 0.9860 0.043 Uiso 1 calc R . .
C36 C 0.4477(8) 0.2860(7) 0.9708(5) 0.033(2) Uani 1 d . . .
H36 H 0.4078 0.3141 0.9930 0.039 Uiso 1 calc R . .
C37 C 0.5276(7) 0.3301(7) 0.9353(5) 0.031(2) Uani 1 d . . .
H37 H 0.5486 0.3922 0.9290 0.037 Uiso 1 calc R . .
C38 C 0.5706(7) 0.2647(7) 0.9107(5) 0.036(2) Uani 1 d . . .
H38 H 0.6257 0.2760 0.8865 0.043 Uiso 1 calc R . .
C39 C 0.5441(6) 0.3753(6) 0.7540(5) 0.0204(17) Uani 1 d . . .
C40 C 0.6132(7) 0.4639(6) 0.7868(6) 0.033(2) Uani 1 d . . .
H40 H 0.5885 0.5038 0.8122 0.040 Uiso 1 calc R . .
C41 C 0.7211(8) 0.4942(7) 0.7821(6) 0.041(3) Uani 1 d . . .
H41 H 0.7669 0.5539 0.8040 0.049 Uiso 1 calc R . .
C42 C 0.7580(7) 0.4353(7) 0.7451(6) 0.039(2) Uani 1 d . . .
H42 H 0.8279 0.4560 0.7400 0.047 Uiso 1 calc R . .
C43 C 0.6914(7) 0.3452(7) 0.7154(6) 0.037(2) Uani 1 d . . .
H43 H 0.7169 0.3047 0.6914 0.045 Uiso 1 calc R . .
C44 C 0.5862(7) 0.3158(7) 0.7216(6) 0.033(2) Uani 1 d . . .
H44 H 0.5428 0.2544 0.7035 0.040 Uiso 1 calc R . .
C45 C 0.3830(7) 0.4335(6) 0.7986(5) 0.028(2) Uani 1 d . . .
C46 C 0.3504(7) 0.4414(6) 0.8636(5) 0.029(2) Uani 1 d . . .
H46 H 0.3385 0.3924 0.8914 0.035 Uiso 1 calc R . .
C47 C 0.3349(8) 0.5220(7) 0.8886(6) 0.042(3) Uani 1 d . . .
H47 H 0.3158 0.5274 0.9343 0.050 Uiso 1 calc R . .
C48 C 0.3473(8) 0.5934(7) 0.8474(7) 0.044(3) Uani 1 d . . .
H48 H 0.3353 0.6467 0.8642 0.053 Uiso 1 calc R . .
C49 C 0.3779(8) 0.5858(7) 0.7803(7) 0.044(3) Uani 1 d . . .
H49 H 0.3864 0.6343 0.7518 0.052 Uiso 1 calc R . .
C50 C 0.3959(8) 0.5070(6) 0.7554(6) 0.035(2) Uani 1 d . . .
H50 H 0.4165 0.5023 0.7104 0.041 Uiso 1 calc R . .
C51 C 0.3205(6) 0.3051(5) 0.6665(5) 0.0206(18) Uani 1 d . . .
C52 C 0.3486(7) 0.2767(7) 0.6027(5) 0.034(2) Uani 1 d . . .
H52 H 0.4153 0.2691 0.6088 0.041 Uiso 1 calc R . .
C53 C 0.2801(8) 0.2595(8) 0.5309(6) 0.046(3) Uani 1 d . . .
H53 H 0.3007 0.2409 0.4888 0.056 Uiso 1 calc R . .
C54 C 0.1787(7) 0.2700(7) 0.5207(6) 0.037(2) Uani 1 d . . .
H54 H 0.1325 0.2592 0.4719 0.044 Uiso 1 calc R . .
C55 C 0.1489(7) 0.2963(6) 0.5835(5) 0.030(2) Uani 1 d . . .
H55 H 0.0816 0.3025 0.5773 0.036 Uiso 1 calc R . .
C56 C 0.2186(7) 0.3137(6) 0.6563(5) 0.030(2) Uani 1 d . . .
H56 H 0.1974 0.3312 0.6985 0.036 Uiso 1 calc R . .
C57 C 0.3449(6) -0.0117(6) 0.8285(5) 0.0205(17) Uani 1 d . . .
C58 C 0.4012(7) -0.0716(6) 0.8220(5) 0.029(2) Uani 1 d . . .
H58 H 0.4453 -0.0635 0.7889 0.035 Uiso 1 calc R . .
C59 C 0.3920(8) -0.1433(7) 0.8646(6) 0.041(3) Uani 1 d . . .
H59 H 0.4312 -0.1825 0.8610 0.050 Uiso 1 calc R . .
C60 C 0.3244(8) -0.1571(7) 0.9130(6) 0.038(2) Uani 1 d . . .
H60 H 0.3159 -0.2067 0.9403 0.046 Uiso 1 calc R . .
C61 C 0.2706(8) -0.0967(7) 0.9199(5) 0.034(2) Uani 1 d . . .
H61 H 0.2273 -0.1045 0.9535 0.041 Uiso 1 calc R . .
C62 C 0.2792(7) -0.0240(6) 0.8778(5) 0.028(2) Uani 1 d . . .
H62 H 0.2412 0.0160 0.8827 0.033 Uiso 1 calc R . .
C63 C 0.2127(6) 0.0290(6) 0.7028(4) 0.0199(17) Uani 1 d . . .
C64 C 0.1670(7) -0.0666(6) 0.6829(5) 0.0259(19) Uani 1 d . . .
H64 H 0.2010 -0.1041 0.7081 0.031 Uiso 1 calc R . .
C65 C 0.0718(7) -0.1067(6) 0.6262(5) 0.032(2) Uani 1 d . . .
H65 H 0.0440 -0.1707 0.6121 0.039 Uiso 1 calc R . .
C66 C 0.0184(7) -0.0528(6) 0.5910(5) 0.027(2) Uani 1 d . . .
H66 H -0.0465 -0.0799 0.5536 0.032 Uiso 1 calc R . .
C67 C 0.0619(6) 0.0430(6) 0.6114(5) 0.0227(18) Uani 1 d . . .
H67 H 0.0264 0.0802 0.5871 0.027 Uiso 1 calc R . .
C68 C 0.1572(6) 0.0830(6) 0.6675(4) 0.0206(17) Uani 1 d . . .
H68 H 0.1846 0.1469 0.6818 0.025 Uiso 1 calc R . .
C69 C 0.4354(7) 0.0738(6) 0.7109(5) 0.0220(18) Uani 1 d . . .
C70 C 0.3989(7) 0.0601(7) 0.6329(5) 0.037(2) Uani 1 d . . .
H70 H 0.3267 0.0495 0.6097 0.044 Uiso 1 calc R . .
C71 C 0.4699(9) 0.0620(10) 0.5883(6) 0.065(4) Uani 1 d . . .
H71 H 0.4449 0.0515 0.5353 0.078 Uiso 1 calc R . .
C72 C 0.5775(9) 0.0793(11) 0.6228(7) 0.070(4) Uani 1 d . . .
H72 H 0.6251 0.0820 0.5928 0.084 Uiso 1 calc R . .
C73 C 0.6149(8) 0.0927(8) 0.7016(6) 0.045(3) Uani 1 d . . .
H73 H 0.6868 0.1015 0.7245 0.054 Uiso 1 calc R . .
C74 C 0.5458(7) 0.0929(6) 0.7462(5) 0.030(2) Uani 1 d . . .
H74 H 0.5715 0.1056 0.7992 0.036 Uiso 1 calc R . .
C76 C 0.0860(11) 0.5754(9) 0.6691(7) 0.061(3) Uani 1 d . . .
H76 H 0.0725 0.5350 0.7077 0.073 Uiso 1 calc R . .
Cl1 Cl 0.1658(3) 0.6868(2) 0.7164(2) 0.0779(11) Uani 1 d . . .
Cl2 Cl 0.1449(3) 0.5295(3) 0.6102(2) 0.0772(11) Uani 1 d . . .
Cl3 Cl -0.0393(3) 0.5803(3) 0.6165(3) 0.1068(17) Uani 1 d . . .
C77 C -0.4809(11) 0.1730(14) 0.4207(9) 0.097(6) Uani 1 d . . .
H77 H -0.4547 0.1248 0.4412 0.116 Uiso 1 calc R . .
Cl4 Cl -0.4187(4) 0.2078(4) 0.3487(3) 0.1121(17) Uani 1 d . . .
Cl5 Cl -0.4473(4) 0.2607(6) 0.4957(4) 0.167(3) Uani 1 d . . .
Cl6 Cl -0.6199(4) 0.1226(4) 0.3838(3) 0.1085(16) Uani 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N3 Fe1 N2 90.1(3) . . y
N3 Fe1 C75 88.8(3) . . y
N2 Fe1 C75 91.2(3) . . y
N3 Fe1 N4 89.8(3) . . y
N2 Fe1 N4 179.4(3) . . y
C75 Fe1 N4 88.2(3) . . y
N3 Fe1 N1 176.8(3) . . y
N2 Fe1 N1 90.0(3) . . y
C75 Fe1 N1 94.4(3) . . y
N4 Fe1 N1 90.2(3) . . y
N3 Fe1 N9 91.9(3) . . y
N2 Fe1 N9 89.6(3) . . y
C75 Fe1 N9 179.0(3) . . y
N4 Fe1 N9 91.0(3) . . y
N1 Fe1 N9 84.9(3) . . y
C33 Ru1 C37 122.8(3) . . y
C33 Ru1 C36 95.6(3) . . y
C37 Ru1 C36 37.0(3) . . y
C33 Ru1 C35 101.4(3) . . y
C37 Ru1 C35 61.7(4) . . y
C36 Ru1 C35 36.7(4) . . y
C33 Ru1 C34 135.4(4) . . y
C37 Ru1 C34 61.7(4) . . y
C36 Ru1 C34 61.7(4) . . y
C35 Ru1 C34 37.3(3) . . y
C33 Ru1 C38 157.0(3) . . y
C37 Ru1 C38 36.8(4) . . y
C36 Ru1 C38 61.5(4) . . y
C35 Ru1 C38 61.8(4) . . y
C34 Ru1 C38 36.9(4) . . y
C33 Ru1 P1 88.8(2) . . y
C37 Ru1 P1 88.3(3) . . y
C36 Ru1 P1 114.0(3) . . y
C35 Ru1 P1 149.2(3) . . y
C34 Ru1 P1 134.7(3) . . y
C38 Ru1 P1 98.9(3) . . y
C33 Ru1 P2 90.1(2) . . y
C37 Ru1 P2 145.5(3) . . y
C36 Ru1 P2 141.8(3) . . y
C35 Ru1 P2 105.1(3) . . y
C34 Ru1 P2 88.3(3) . . y
C38 Ru1 P2 108.8(3) . . y
P1 Ru1 P2 103.79(8) . . y
C39 P1 C51 104.4(4) . . y
C39 P1 C45 102.7(4) . . y
C51 P1 C45 98.4(4) . . y
C39 P1 Ru1 111.3(3) . . y
C51 P1 Ru1 124.0(3) . . y
C45 P1 Ru1 113.3(3) . . y
C63 P2 C69 101.5(4) . . y
C63 P2 C57 99.3(4) . . y
C69 P2 C57 103.4(4) . . y
C63 P2 Ru1 123.2(3) . . y
C69 P2 Ru1 115.8(3) . . y
C57 P2 Ru1 110.9(3) . . y
C1 N1 C8 108.6(7) . . y
C1 N1 Fe1 124.7(6) . . y
C8 N1 Fe1 125.0(6) . . y
C9 N2 C16 107.7(7) . . y
C9 N2 Fe1 125.6(6) . . y
C16 N2 Fe1 126.7(6) . . y
C24 N3 C17 108.2(7) . . y
C24 N3 Fe1 126.4(5) . . y
C17 N3 Fe1 125.4(6) . . y
C32 N4 C25 108.9(6) . . y
C32 N4 Fe1 125.0(5) . . y
C25 N4 Fe1 125.9(6) . . y
N9 C33 Ru1 175.1(7) . . y
C33 N9 Fe1 163.4(7) . . y
N10 C75 Fe1 177.7(8) . . y
C8 N5 C9 122.0(7) . . y
C17 N6 C16 122.6(7) . . y
C25 N7 C24 123.4(7) . . y
C32 N8 C1 121.1(7) . . y
N8 C1 N1 128.5(7) . . y
N8 C1 C2 121.7(7) . . y
N1 C1 C2 109.8(7) . . y
C3 C2 C7 120.6(8) . . y
C3 C2 C1 133.7(8) . . y
C7 C2 C1 105.7(7) . . y
C4 C3 C2 117.8(8) . . y
C3 C4 C5 122.1(9) . . y
C6 C5 C4 120.0(8) . . y
C7 C6 C5 118.0(8) . . y
C6 C7 C2 121.4(8) . . y
C6 C7 C8 132.5(8) . . y
C2 C7 C8 106.1(7) . . y
N5 C8 N1 128.3(8) . . y
N5 C8 C7 122.0(7) . . y
N1 C8 C7 109.7(7) . . y
N5 C9 N2 128.1(7) . . y
N5 C9 C10 121.3(8) . . y
N2 C9 C10 110.5(7) . . y
C11 C10 C15 121.6(8) . . y
C11 C10 C9 133.1(9) . . y
C15 C10 C9 105.3(8) . . y
C12 C11 C10 117.4(9) . . y
C11 C12 C13 121.5(9) . . y
C14 C13 C12 121.6(9) . . y
C13 C14 C15 117.2(9) . . y
C14 C15 C10 120.7(8) . . y
C14 C15 C16 132.4(9) . . y
C10 C15 C16 106.8(7) . . y
N6 C16 N2 126.9(8) . . y
N6 C16 C15 123.0(8) . . y
N2 C16 C15 109.7(7) . . y
N6 C17 N3 127.9(8) . . y
N6 C17 C18 122.7(8) . . y
N3 C17 C18 109.4(7) . . y
C23 C18 C19 121.2(9) . . y
C23 C18 C17 106.4(7) . . y
C19 C18 C17 132.4(9) . . y
C20 C19 C18 117.7(9) . . y
C21 C20 C19 121.3(9) . . y
C20 C21 C22 122.1(10) . . y
C21 C22 C23 117.4(10) . . y
C18 C23 C22 120.3(8) . . y
C18 C23 C24 106.8(8) . . y
C22 C23 C24 132.8(9) . . y
N7 C24 N3 126.9(7) . . y
N7 C24 C23 123.9(8) . . y
N3 C24 C23 109.1(7) . . y
N7 C25 N4 127.2(7) . . y
N7 C25 C26 123.9(7) . . y
N4 C25 C26 108.9(7) . . y
C27 C26 C31 121.6(8) . . y
C27 C26 C25 131.8(8) . . y
C31 C26 C25 106.5(7) . . y
C26 C27 C28 116.8(9) . . y
C29 C28 C27 121.4(9) . . y
C28 C29 C30 122.0(9) . . y
C29 C30 C31 116.6(8) . . y
C26 C31 C30 121.5(8) . . y
C26 C31 C32 106.6(7) . . y
C30 C31 C32 131.8(8) . . y
N8 C32 N4 128.9(7) . . y
N8 C32 C31 122.2(7) . . y
N4 C32 C31 108.9(7) . . y
C38 C34 C35 107.7(9) . . y
C38 C34 Ru1 72.1(5) . . y
C35 C34 Ru1 70.9(5) . . y
C36 C35 C34 107.9(9) . . y
C36 C35 Ru1 71.5(5) . . y
C34 C35 Ru1 71.8(5) . . y
C35 C36 C37 108.4(9) . . y
C35 C36 Ru1 71.7(5) . . y
C37 C36 Ru1 71.4(5) . . y
C36 C37 C38 108.5(9) . . y
C36 C37 Ru1 71.7(5) . . y
C38 C37 Ru1 72.8(5) . . y
C37 C38 C34 107.5(8) . . y
C37 C38 Ru1 70.4(5) . . y
C34 C38 Ru1 71.0(5) . . y
C44 C39 C40 117.8(8) . . y
C44 C39 P1 118.8(6) . . y
C40 C39 P1 122.7(7) . . y
C39 C40 C41 120.6(9) . . y
C42 C41 C40 119.8(9) . . y
C41 C42 C43 120.2(9) . . y
C42 C43 C44 119.4(9) . . y
C39 C44 C43 121.9(9) . . y
C46 C45 C50 118.9(9) . . y
C46 C45 P1 122.0(7) . . y
C50 C45 P1 119.1(7) . . y
C45 C46 C47 120.5(9) . . y
C48 C47 C46 121.0(10) . . y
C47 C48 C49 119.4(9) . . y
C50 C49 C48 120.4(10) . . y
C49 C50 C45 119.8(9) . . y
C52 C51 C56 118.5(8) . . y
C52 C51 P1 123.8(7) . . y
C56 C51 P1 117.7(6) . . y
C53 C52 C51 121.2(9) . . y
C52 C53 C54 120.2(10) . . y
C55 C54 C53 119.2(9) . . y
C54 C55 C56 120.5(9) . . y
C55 C56 C51 120.4(9) . . y
C62 C57 C58 119.8(8) . . y
C62 C57 P2 116.2(6) . . y
C58 C57 P2 124.0(7) . . y
C59 C58 C57 120.1(9) . . y
C58 C59 C60 120.3(9) . . y
C61 C60 C59 119.0(9) . . y
C60 C61 C62 121.6(9) . . y
C57 C62 C61 119.2(9) . . y
C68 C63 C64 118.3(7) . . y
C68 C63 P2 120.7(6) . . y
C64 C63 P2 121.0(6) . . y
C65 C64 C63 121.0(8) . . y
C66 C65 C64 120.2(8) . . y
C65 C66 C67 119.5(8) . . y
C68 C67 C66 120.3(8) . . y
C67 C68 C63 120.7(8) . . y
C70 C69 C74 120.0(8) . . y
C70 C69 P2 120.4(7) . . y
C74 C69 P2 119.1(6) . . y
C69 C70 C71 119.9(9) . . y
C72 C71 C70 120.0(10) . . y
C71 C72 C73 120.4(10) . . y
C74 C73 C72 119.9(10) . . y
C73 C74 C69 119.6(9) . . y
Cl2 C76 Cl1 113.2(8) . . y
Cl2 C76 Cl3 110.6(7) . . y
Cl1 C76 Cl3 108.0(7) . . y
Cl5 C77 Cl4 112.9(11) . . y
Cl5 C77 Cl6 111.8(8) . . y
Cl4 C77 Cl6 111.1(9) . . 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 N3 1.945(7) . y
Fe1 N2 1.947(6) . y
Fe1 C75 1.950(8) . y
Fe1 N4 1.952(6) . y
Fe1 N1 1.956(7) . y
Fe1 N9 1.975(6) . y
Ru1 C33 1.977(8) . y
Ru1 C37 2.214(8) . y
Ru1 C36 2.218(8) . y
Ru1 C35 2.220(9) . y
Ru1 C34 2.232(9) . y
Ru1 C38 2.245(8) . y
Ru1 P1 2.309(2) . y
Ru1 P2 2.309(2) . y
P1 C39 1.825(8) . y
P1 C51 1.837(8) . y
P1 C45 1.838(9) . y
P2 C63 1.829(8) . y
P2 C69 1.846(8) . y
P2 C57 1.847(8) . y
N1 C1 1.356(10) . y
N1 C8 1.360(10) . y
N2 C9 1.359(11) . y
N2 C16 1.364(10) . y
N3 C24 1.360(10) . y
N3 C17 1.374(10) . y
N4 C32 1.355(10) . y
N4 C25 1.362(10) . y
C33 N9 1.153(10) . y
C75 N10 1.137(10) . y
N5 C8 1.321(11) . y
N5 C9 1.331(11) . y
N6 C17 1.330(11) . y
N6 C16 1.329(11) . y
N7 C25 1.318(11) . y
N7 C24 1.328(10) . y
N8 C32 1.324(10) . y
N8 C1 1.333(10) . y
C1 C2 1.466(11) . y
C2 C3 1.377(12) . y
C2 C7 1.402(12) . y
C3 C4 1.363(13) . y
C4 C5 1.404(14) . y
C5 C6 1.378(13) . y
C6 C7 1.374(12) . y
C7 C8 1.461(12) . y
C9 C10 1.457(11) . y
C10 C11 1.377(13) . y
C10 C15 1.395(13) . y
C11 C12 1.375(13) . y
C12 C13 1.381(15) . y
C13 C14 1.384(14) . y
C14 C15 1.386(12) . y
C15 C16 1.449(12) . y
C17 C18 1.433(12) . y
C18 C23 1.391(12) . y
C18 C19 1.401(12) . y
C19 C20 1.375(14) . y
C20 C21 1.371(15) . y
C21 C22 1.386(14) . y
C22 C23 1.400(13) . y
C23 C24 1.442(12) . y
C25 C26 1.454(11) . y
C26 C27 1.379(12) . y
C26 C31 1.381(12) . y
C27 C28 1.392(13) . y
C28 C29 1.379(14) . y
C29 C30 1.376(12) . y
C30 C31 1.394(12) . y
C31 C32 1.458(11) . y
C34 C38 1.418(14) . y
C34 C35 1.422(14) . y
C35 C36 1.399(14) . y
C36 C37 1.406(13) . y
C37 C38 1.407(14) . y
C39 C44 1.387(12) . y
C39 C40 1.386(12) . y
C40 C41 1.415(13) . y
C41 C42 1.371(14) . y
C42 C43 1.384(14) . y
C43 C44 1.390(12) . y
C45 C46 1.365(12) . y
C45 C50 1.410(13) . y
C46 C47 1.385(13) . y
C47 C48 1.361(15) . y
C48 C49 1.385(15) . y
C49 C50 1.378(13) . y
C51 C52 1.386(12) . y
C51 C56 1.402(12) . y
C52 C53 1.370(14) . y
C53 C54 1.407(14) . y
C54 C55 1.372(14) . y
C55 C56 1.390(12) . y
C57 C62 1.386(12) . y
C57 C58 1.385(12) . y
C58 C59 1.383(13) . y
C59 C60 1.391(15) . y
C60 C61 1.365(14) . y
C61 C62 1.389(13) . y
C63 C68 1.384(11) . y
C63 C64 1.389(12) . y
C64 C65 1.381(12) . y
C65 C66 1.365(13) . y
C66 C67 1.391(12) . y
C67 C68 1.376(11) . y
C69 C70 1.367(12) . y
C69 C74 1.412(12) . y
C70 C71 1.389(13) . y
C71 C72 1.380(16) . y
C72 C73 1.383(16) . y
C73 C74 1.374(13) . y
C76 Cl2 1.712(13) . y
C76 Cl1 1.746(13) . y
C76 Cl3 1.776(14) . y
C77 Cl5 1.720(16) . y
C77 Cl4 1.741(17) . y
C77 Cl6 1.741(15) . 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.
;
