#------------------------------------------------------------------------------
#$Date: 2024-11-15 14:46:36 +0200 (Fri, 15 Nov 2024) $
#$Revision: 295934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/13/4321302.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_4321302
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            'C119 H92 Cl6 Fe N10 P4 Ru2'
_chemical_formula_weight         2256.60
_chemical_name_common            '[{RuCp(PPh3)2-CN}2-FePc]*1.5CH2Cl2'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 119.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.941(5)
_cell_length_b                   25.999(5)
_cell_length_c                   17.352(3)
_cell_measurement_temperature    190(2)
_cell_volume                     10186(4)
_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 0.478
_diffrn_measured_fraction_theta_max 0.478
_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  0.0766
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25086
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.867
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.086
_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     642
_refine_ls_number_reflns         8764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1072P)²+3.7682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1703
_reflns_number_gt                6295
_reflns_number_total             8764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0001412_3.cif
_cod_data_source_block           g24(c8b)
_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 (91 time).

'_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 (162
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^)+(0.1072P)^2^+3.7682P] 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^)+(0.1072P)^2^+3.7682P] 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        10186(3)
_cod_database_code               4321302
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.2500 0.7500 0.5000 0.0556(3) Uani 1 d S . .
Ru1 Ru 0.222058(17) 0.813506(15) 0.20522(2) 0.04195(15) Uani 1 d . . .
P1 P 0.31393(6) 0.78853(5) 0.22705(8) 0.0475(3) Uani 1 d . . .
P2 P 0.23939(6) 0.90019(5) 0.23756(9) 0.0491(3) Uani 1 d . . .
N1 N 0.3154(2) 0.7048(2) 0.5219(3) 0.0616(13) Uani 1 d . . .
N2 N 0.1952(2) 0.7022(2) 0.4133(3) 0.0622(12) Uani 1 d . . .
N5 N 0.2533(2) 0.7819(2) 0.3987(4) 0.0706(14) Uani 1 d . . .
C17 C 0.24799(19) 0.79534(18) 0.3333(3) 0.0380(10) Uani 1 d . . .
N3 N 0.2635(3) 0.6371(2) 0.4173(4) 0.0723(15) Uani 1 d . . .
N4 N 0.3971(2) 0.7506(3) 0.6395(4) 0.0759(16) Uani 1 d . . .
C1 C 0.3734(3) 0.7126(3) 0.5829(4) 0.0744(19) Uani 1 d . . .
C2 C 0.4085(3) 0.6702(3) 0.5768(5) 0.086(2) Uani 1 d . . .
C3 C 0.4710(3) 0.6606(4) 0.6270(6) 0.108(3) Uani 1 d . . .
H3 H 0.4976 0.6823 0.6714 0.129 Uiso 1 calc R . .
C4 C 0.4880(5) 0.6144(5) 0.6015(9) 0.136(5) Uani 1 d . . .
H4 H 0.5280 0.6056 0.6308 0.163 Uiso 1 calc R . .
C5 C 0.4493(6) 0.5822(5) 0.5368(8) 0.129(5) Uani 1 d . . .
H5 H 0.4640 0.5527 0.5243 0.155 Uiso 1 calc R . .
C6 C 0.3882(4) 0.5916(3) 0.4884(5) 0.102(3) Uani 1 d . . .
H6 H 0.3619 0.5695 0.4445 0.123 Uiso 1 calc R . .
C7 C 0.3696(4) 0.6373(3) 0.5113(5) 0.084(2) Uani 1 d . . .
C8 C 0.3109(3) 0.6592(3) 0.4786(4) 0.0699(18) Uani 1 d . . .
C9 C 0.2098(3) 0.6579(3) 0.3867(4) 0.0710(17) Uani 1 d . . .
C10 C 0.1577(4) 0.6348(3) 0.3137(5) 0.083(2) Uani 1 d . . .
C11 C 0.1495(5) 0.5901(4) 0.2642(6) 0.114(3) Uani 1 d . . .
H11 H 0.1805 0.5676 0.2759 0.137 Uiso 1 calc R . .
C12 C 0.0915(7) 0.5815(5) 0.1957(8) 0.150(5) Uani 1 d . . .
H12 H 0.0837 0.5520 0.1614 0.180 Uiso 1 calc R . .
C13 C 0.0465(6) 0.6140(6) 0.1775(8) 0.156(6) Uani 1 d . . .
H13 H 0.0089 0.6062 0.1313 0.188 Uiso 1 calc R . .
C14 C 0.0548(4) 0.6592(5) 0.2262(6) 0.114(3) Uani 1 d . . .
H14 H 0.0237 0.6819 0.2124 0.137 Uiso 1 calc R . .
C15 C 0.1112(3) 0.6685(3) 0.2958(5) 0.085(2) Uani 1 d . . .
C16 C 0.1355(3) 0.7104(3) 0.3587(4) 0.0714(18) Uani 1 d . . .
C18 C 0.1579(2) 0.8159(2) 0.0628(3) 0.0528(12) Uani 1 d . . .
H18 H 0.1633 0.8374 0.0245 0.063 Uiso 1 calc R . .
C19 C 0.1788(3) 0.7654(2) 0.0851(4) 0.0617(14) Uani 1 d . . .
H19 H 0.2001 0.7475 0.0636 0.074 Uiso 1 calc R . .
C20 C 0.1622(3) 0.7464(2) 0.1459(4) 0.0656(15) Uani 1 d . . .
H20 H 0.1706 0.7139 0.1715 0.079 Uiso 1 calc R . .
C21 C 0.1303(3) 0.7858(2) 0.1609(4) 0.0643(15) Uani 1 d . . .
H21 H 0.1144 0.7838 0.1985 0.077 Uiso 1 calc R . .
C22 C 0.1270(2) 0.8283(2) 0.1086(3) 0.0560(13) Uani 1 d . . .
H22 H 0.1078 0.8593 0.1048 0.067 Uiso 1 calc R . .
C23 C 0.3401(2) 0.81289(19) 0.1527(4) 0.0499(12) Uani 1 d . . .
C24 C 0.3026(3) 0.8400(2) 0.0776(3) 0.0545(12) Uani 1 d . . .
H24 H 0.2638 0.8462 0.0646 0.065 Uiso 1 calc R . .
C25 C 0.3220(3) 0.8583(2) 0.0209(4) 0.0613(15) Uani 1 d . . .
H25 H 0.2964 0.8770 -0.0292 0.074 Uiso 1 calc R . .
C26 C 0.3783(3) 0.8490(2) 0.0387(4) 0.0649(16) Uani 1 d . . .
H26 H 0.3913 0.8614 0.0009 0.078 Uiso 1 calc R . .
C27 C 0.4163(3) 0.8211(2) 0.1129(4) 0.0652(15) Uani 1 d . . .
H27 H 0.4547 0.8143 0.1245 0.078 Uiso 1 calc R . .
C28 C 0.3976(3) 0.8032(2) 0.1695(4) 0.0569(13) Uani 1 d . . .
H28 H 0.4234 0.7846 0.2195 0.068 Uiso 1 calc R . .
C29 C 0.3807(2) 0.7976(2) 0.3343(4) 0.0579(13) Uani 1 d . . .
C30 C 0.4123(3) 0.8434(3) 0.3487(5) 0.0773(19) Uani 1 d . . .
H30 H 0.3986 0.8688 0.3053 0.093 Uiso 1 calc R . .
C31 C 0.4651(3) 0.8509(4) 0.4297(6) 0.092(2) Uani 1 d . . .
H31 H 0.4862 0.8813 0.4398 0.111 Uiso 1 calc R . .
C32 C 0.4852(4) 0.8132(5) 0.4935(5) 0.107(3) Uani 1 d . . .
H32 H 0.5208 0.8173 0.5459 0.128 Uiso 1 calc R . .
C33 C 0.4530(4) 0.7707(5) 0.4792(5) 0.121(3) Uani 1 d . . .
H33 H 0.4660 0.7458 0.5232 0.145 Uiso 1 calc R . .
C34 C 0.4012(3) 0.7627(3) 0.4017(4) 0.084(2) Uani 1 d . . .
H34 H 0.3796 0.7329 0.3950 0.101 Uiso 1 calc R . .
C35 C 0.3147(2) 0.7182(2) 0.2132(3) 0.0516(12) Uani 1 d . . .
C36 C 0.2933(3) 0.6864(2) 0.2567(4) 0.0588(14) Uani 1 d . . .
H36 H 0.2795 0.7013 0.2918 0.071 Uiso 1 calc R . .
C37 C 0.2924(3) 0.6344(2) 0.2486(4) 0.0686(16) Uani 1 d . . .
H37 H 0.2788 0.6143 0.2794 0.082 Uiso 1 calc R . .
C38 C 0.3111(3) 0.6111(2) 0.1961(4) 0.0704(16) Uani 1 d . . .
H38 H 0.3092 0.5756 0.1893 0.085 Uiso 1 calc R . .
C39 C 0.3332(3) 0.6418(2) 0.1527(4) 0.0701(17) Uani 1 d . . .
H39 H 0.3474 0.6265 0.1183 0.084 Uiso 1 calc R . .
C40 C 0.3343(3) 0.6944(2) 0.1602(3) 0.0546(13) Uani 1 d . . .
H40 H 0.3481 0.7144 0.1297 0.066 Uiso 1 calc R . .
C41 C 0.1771(2) 0.93170(19) 0.2423(3) 0.0501(12) Uani 1 d . . .
C42 C 0.1524(3) 0.9782(2) 0.2013(5) 0.0741(18) Uani 1 d . . .
H42 H 0.1664 0.9947 0.1677 0.089 Uiso 1 calc R . .
C43 C 0.1068(3) 1.0002(2) 0.2103(5) 0.0762(19) Uani 1 d . . .
H43 H 0.0893 1.0306 0.1806 0.091 Uiso 1 calc R . .
C44 C 0.0877(3) 0.9774(2) 0.2625(4) 0.0662(16) Uani 1 d . . .
H44 H 0.0580 0.9926 0.2699 0.079 Uiso 1 calc R . .
C45 C 0.1122(3) 0.9329(3) 0.3031(4) 0.0711(17) Uani 1 d . . .
H45 H 0.0989 0.9174 0.3385 0.085 Uiso 1 calc R . .
C46 C 0.1564(3) 0.9093(2) 0.2936(4) 0.0655(15) Uani 1 d . . .
H46 H 0.1723 0.8783 0.3220 0.079 Uiso 1 calc R . .
C47 C 0.2449(3) 0.9375(2) 0.1520(4) 0.0589(14) Uani 1 d . . .
C48 C 0.2975(3) 0.9564(2) 0.1635(5) 0.0759(18) Uani 1 d . . .
H48 H 0.3320 0.9517 0.2173 0.091 Uiso 1 calc R . .
C49 C 0.2997(5) 0.9823(3) 0.0958(7) 0.102(3) Uani 1 d . . .
H49 H 0.3360 0.9944 0.1047 0.122 Uiso 1 calc R . .
C50 C 0.2511(6) 0.9904(3) 0.0178(7) 0.108(3) Uani 1 d . . .
H50 H 0.2534 1.0093 -0.0260 0.129 Uiso 1 calc R . .
C51 C 0.1973(5) 0.9707(3) 0.0026(5) 0.095(3) Uani 1 d . . .
H51 H 0.1632 0.9755 -0.0517 0.114 Uiso 1 calc R . .
C52 C 0.1950(4) 0.9435(2) 0.0698(4) 0.0748(18) Uani 1 d . . .
H52 H 0.1593 0.9291 0.0594 0.090 Uiso 1 calc R . .
C53 C 0.3000(3) 0.9256(2) 0.3431(4) 0.0626(15) Uani 1 d . . .
C54 C 0.3302(3) 0.8945(3) 0.4151(4) 0.0721(17) Uani 1 d . . .
H54 H 0.3221 0.8594 0.4092 0.087 Uiso 1 calc R . .
C55 C 0.3722(3) 0.9134(4) 0.4963(5) 0.091(2) Uani 1 d . . .
H55 H 0.3912 0.8911 0.5442 0.109 Uiso 1 calc R . .
C56 C 0.3859(4) 0.9628(5) 0.5069(7) 0.112(3) Uani 1 d . . .
H56 H 0.4156 0.9749 0.5611 0.134 Uiso 1 calc R . .
C57 C 0.3556(5) 0.9971(4) 0.4363(8) 0.118(3) Uani 1 d . . .
H57 H 0.3645 1.0320 0.4440 0.141 Uiso 1 calc R . .
C58 C 0.3107(4) 0.9782(3) 0.3520(5) 0.091(2) Uani 1 d . . .
H58 H 0.2894 1.0005 0.3048 0.109 Uiso 1 calc R . .
C59 C 0.0146(5) 0.1458(4) 0.1256(10) 0.150(5) Uani 1 d . . .
H59A H 0.0522 0.1411 0.1794 0.180 Uiso 1 calc R . .
H59B H 0.0230 0.1507 0.0774 0.180 Uiso 1 calc R . .
Cl1 Cl -0.02808(13) 0.08884(11) 0.1051(2) 0.1356(9) Uani 1 d . . .
Cl2 Cl -0.01747(14) 0.19917(13) 0.1358(2) 0.1466(11) Uani 1 d . . .
C60 C 0.0000 0.4309(6) 0.2500 0.232(14) Uani 1 d S . .
H60A H 0.0315 0.4088 0.2916 0.279 Uiso 0.50 calc PR . .
H60B H -0.0315 0.4088 0.2084 0.279 Uiso 0.50 calc PR . .
Cl3 Cl 0.0255(3) 0.4632(2) 0.1948(6) 0.298(4) 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'
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'
P P 0.1023 0.0942 '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
N2 Fe1 N2 180.0 7_566 . y
N2 Fe1 N1 90.0(2) 7_566 . y
N2 Fe1 N1 90.0(2) . . y
N2 Fe1 N1 90.0(2) 7_566 7_566 y
N2 Fe1 N1 90.0(2) . 7_566 y
N1 Fe1 N1 180.000(1) . 7_566 y
N2 Fe1 N5 85.1(2) 7_566 7_566 y
N2 Fe1 N5 94.9(2) . 7_566 y
N1 Fe1 N5 89.33(18) . 7_566 y
N1 Fe1 N5 90.67(18) 7_566 7_566 y
N2 Fe1 N5 94.9(2) 7_566 . y
N2 Fe1 N5 85.1(2) . . y
N1 Fe1 N5 90.67(18) . . y
N1 Fe1 N5 89.33(18) 7_566 . y
N5 Fe1 N5 180.0 7_566 . y
C17 Ru1 C18 153.4(2) . . y
C17 Ru1 C19 129.9(2) . . y
C18 Ru1 C19 37.1(2) . . y
C17 Ru1 C20 95.9(2) . . y
C18 Ru1 C20 62.0(2) . . y
C19 Ru1 C20 37.1(2) . . y
C17 Ru1 C22 120.63(18) . . y
C18 Ru1 C22 37.32(19) . . y
C19 Ru1 C22 61.8(2) . . y
C20 Ru1 C22 61.7(2) . . y
C17 Ru1 C21 91.4(2) . . y
C18 Ru1 C21 62.1(2) . . y
C19 Ru1 C21 62.0(2) . . y
C20 Ru1 C21 37.1(2) . . y
C22 Ru1 C21 36.7(2) . . y
C17 Ru1 P2 92.35(14) . . y
C18 Ru1 P2 101.24(15) . . y
C19 Ru1 P2 136.85(16) . . y
C20 Ru1 P2 152.28(17) . . y
C22 Ru1 P2 91.43(15) . . y
C21 Ru1 P2 116.47(17) . . y
C17 Ru1 P1 89.78(12) . . y
C18 Ru1 P1 109.92(14) . . y
C19 Ru1 P1 89.97(16) . . y
C20 Ru1 P1 106.50(17) . . y
C22 Ru1 P1 147.18(14) . . y
C21 Ru1 P1 143.50(17) . . y
P2 Ru1 P1 99.92(5) . . y
C29 P1 C23 100.2(3) . . y
C29 P1 C35 101.2(3) . . y
C23 P1 C35 102.6(2) . . y
C29 P1 Ru1 120.94(16) . . y
C23 P1 Ru1 119.63(17) . . y
C35 P1 Ru1 109.43(17) . . y
C47 P2 C41 102.6(2) . . y
C47 P2 C53 104.2(3) . . y
C41 P2 C53 97.6(2) . . y
C47 P2 Ru1 113.72(17) . . y
C41 P2 Ru1 111.90(17) . . y
C53 P2 Ru1 123.9(2) . . y
C1 N1 C8 108.4(5) . . y
C1 N1 Fe1 125.9(5) . . y
C8 N1 Fe1 125.7(4) . . y
C9 N2 C16 107.7(6) . . y
C9 N2 Fe1 126.0(4) . . y
C16 N2 Fe1 125.7(5) . . y
C17 N5 Fe1 169.5(5) . . y
N5 C17 Ru1 168.6(5) . . y
C8 N3 C9 121.8(6) . . y
C1 N4 C16 121.5(6) . 7_566 y
N4 C1 N1 128.5(6) . . y
N4 C1 C2 122.8(7) . . y
N1 C1 C2 108.7(7) . . y
C7 C2 C3 122.6(8) . . y
C7 C2 C1 107.3(6) . . y
C3 C2 C1 130.1(10) . . y
C4 C3 C2 113.0(10) . . y
C5 C4 C3 123.9(9) . . y
C4 C5 C6 122.8(11) . . y
C5 C6 C7 114.9(10) . . y
C2 C7 C6 122.7(7) . . y
C2 C7 C8 106.2(7) . . y
C6 C7 C8 131.1(9) . . y
N3 C8 N1 128.3(5) . . y
N3 C8 C7 122.2(7) . . y
N1 C8 C7 109.4(7) . . y
N3 C9 N2 128.1(7) . . y
N3 C9 C10 121.3(7) . . y
N2 C9 C10 110.5(6) . . y
C15 C10 C11 122.2(8) . . y
C15 C10 C9 105.4(7) . . y
C11 C10 C9 132.4(9) . . y
C10 C11 C12 115.3(11) . . y
C13 C12 C11 122.9(13) . . y
C12 C13 C14 121.9(12) . . y
C15 C14 C13 117.0(11) . . y
C14 C15 C10 120.6(9) . . y
C14 C15 C16 132.0(9) . . y
C10 C15 C16 107.3(7) . . y
N4 C16 N2 127.9(7) 7_566 . y
N4 C16 C15 123.1(7) 7_566 . y
N2 C16 C15 109.1(6) . . y
C19 C18 C22 108.0(5) . . y
C19 C18 Ru1 71.7(3) . . y
C22 C18 Ru1 72.5(3) . . y
C18 C19 C20 108.4(5) . . y
C18 C19 Ru1 71.2(3) . . y
C20 C19 Ru1 72.1(3) . . y
C19 C20 C21 107.7(5) . . y
C19 C20 Ru1 70.7(3) . . y
C21 C20 Ru1 71.7(3) . . y
C22 C21 C20 107.8(5) . . y
C22 C21 Ru1 71.6(3) . . y
C20 C21 Ru1 71.2(3) . . y
C21 C22 C18 108.1(5) . . y
C21 C22 Ru1 71.7(3) . . y
C18 C22 Ru1 70.1(3) . . y
C24 C23 C28 118.4(5) . . y
C24 C23 P1 120.5(4) . . y
C28 C23 P1 121.1(4) . . y
C23 C24 C25 120.8(5) . . y
C26 C25 C24 120.1(6) . . y
C25 C26 C27 120.0(5) . . y
C28 C27 C26 120.2(5) . . y
C27 C28 C23 120.5(5) . . y
C34 C29 C30 117.8(6) . . y
C34 C29 P1 124.1(5) . . y
C30 C29 P1 118.1(5) . . y
C29 C30 C31 119.5(7) . . y
C32 C31 C30 120.1(8) . . y
C33 C32 C31 119.1(8) . . y
C32 C33 C34 122.1(9) . . y
C29 C34 C33 121.3(8) . . y
C40 C35 C36 117.4(5) . . y
C40 C35 P1 123.8(4) . . y
C36 C35 P1 118.8(4) . . y
C37 C36 C35 121.5(5) . . y
C36 C37 C38 121.0(5) . . y
C37 C38 C39 118.7(6) . . y
C40 C39 C38 120.7(5) . . y
C39 C40 C35 120.6(5) . . y
C46 C41 C42 118.1(5) . . y
C46 C41 P2 118.0(4) . . y
C42 C41 P2 123.8(4) . . y
C41 C42 C43 120.3(6) . . y
C44 C43 C42 120.2(6) . . y
C45 C44 C43 119.4(5) . . y
C44 C45 C46 121.7(6) . . y
C41 C46 C45 120.2(5) . . y
C48 C47 C52 117.9(6) . . y
C48 C47 P2 122.7(5) . . y
C52 C47 P2 119.2(5) . . y
C47 C48 C49 120.5(8) . . y
C50 C49 C48 121.7(9) . . y
C49 C50 C51 119.6(7) . . y
C50 C51 C52 118.9(8) . . y
C47 C52 C51 121.2(7) . . y
C54 C53 C58 119.3(6) . . y
C54 C53 P2 121.2(5) . . y
C58 C53 P2 119.2(6) . . y
C53 C54 C55 122.1(8) . . y
C56 C55 C54 120.7(9) . . y
C55 C56 C57 120.0(9) . . y
C56 C57 C58 119.9(9) . . y
C53 C58 C57 117.8(9) . . y
Cl2 C59 Cl1 114.8(6) . . y
Cl3 C60 Cl3 118.3(11) . 2 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 N2 1.929(5) 7_566 y
Fe1 N2 1.929(5) . y
Fe1 N1 1.941(4) . y
Fe1 N1 1.941(4) 7_566 y
Fe1 N5 1.981(5) 7_566 y
Fe1 N5 1.981(5) . y
Ru1 C17 2.036(4) . y
Ru1 C18 2.198(5) . y
Ru1 C19 2.205(5) . y
Ru1 C20 2.223(6) . y
Ru1 C22 2.230(5) . y
Ru1 C21 2.230(6) . y
Ru1 P2 2.3125(15) . y
Ru1 P1 2.3144(14) . y
P1 C29 1.829(6) . y
P1 C23 1.842(5) . y
P1 C35 1.845(5) . y
P2 C47 1.836(5) . y
P2 C41 1.848(5) . y
P2 C53 1.851(6) . y
N1 C1 1.364(9) . y
N1 C8 1.378(9) . y
N2 C9 1.361(8) . y
N2 C16 1.378(8) . y
N5 C17 1.130(6) . y
N3 C8 1.298(9) . y
N3 C9 1.337(9) . y
N4 C1 1.313(9) . y
N4 C16 1.330(9) 7_566 y
C1 C2 1.465(10) . y
C2 C7 1.383(12) . y
C2 C3 1.434(10) . y
C3 C4 1.423(16) . y
C4 C5 1.364(16) . y
C5 C6 1.402(14) . y
C6 C7 1.410(11) . y
C7 C8 1.455(9) . y
C9 C10 1.452(10) . y
C10 C15 1.395(11) . y
C10 C11 1.398(12) . y
C11 C12 1.403(15) . y
C12 C13 1.346(18) . y
C13 C14 1.400(17) . y
C14 C15 1.387(11) . y
C15 C16 1.447(11) . y
C16 N4 1.330(9) 7_566 y
C18 C19 1.399(8) . y
C18 C22 1.417(7) . y
C19 C20 1.410(8) . y
C20 C21 1.418(9) . y
C21 C22 1.406(8) . y
C23 C24 1.376(8) . y
C23 C28 1.393(7) . y
C24 C25 1.390(7) . y
C25 C26 1.357(9) . y
C26 C27 1.380(9) . y
C27 C28 1.374(7) . y
C29 C34 1.365(9) . y
C29 C30 1.395(9) . y
C30 C31 1.412(10) . y
C31 C32 1.374(12) . y
C32 C33 1.333(13) . y
C33 C34 1.370(11) . y
C35 C40 1.395(7) . y
C35 C36 1.405(7) . y
C36 C37 1.358(8) . y
C37 C38 1.369(8) . y
C38 C39 1.400(8) . y
C39 C40 1.372(8) . y
C41 C46 1.375(7) . y
C41 C42 1.389(8) . y
C42 C43 1.390(8) . y
C43 C44 1.363(9) . y
C44 C45 1.342(9) . y
C45 C46 1.380(8) . y
C47 C48 1.370(9) . y
C47 C52 1.384(9) . y
C48 C49 1.379(10) . y
C49 C50 1.337(14) . y
C50 C51 1.386(13) . y
C51 C52 1.390(9) . y
C53 C54 1.367(9) . y
C53 C58 1.388(9) . y
C54 C55 1.380(9) . y
C55 C56 1.322(13) . y
C56 C57 1.400(15) . y
C57 C58 1.435(12) . y
C59 Cl2 1.671(10) . y
C59 Cl1 1.778(12) . y
C60 Cl3 1.639(9) . y
C60 Cl3 1.639(9) 2 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.
;
