#------------------------------------------------------------------------------
#$Date: 2022-11-17 02:00:37 +0200 (Thu, 17 Nov 2022) $
#$Revision: 279335 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/17/7711790.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_7711790
loop_
_publ_author_name
'He, Yong'
'Huang, Ying-Ying'
'Fu, Jin-Hui'
'Liu, Yang'
'Wu, Xin-Tao'
'Sheng, Tian-Lu'
_publ_section_title
;
 Influence of the electronic effect of an ancillary ligand on MMCT and
 LMCT in localized cyanide-bridged complexes containing non-innocent
 ligands.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt03048a
_journal_year                    2022
_chemical_formula_moiety         'C48 H58 Fe N7 P2 Ru S2, F6 P'
_chemical_formula_sum            'C48 H58 F6 Fe N7 P3 Ru S2'
_chemical_formula_weight         1160.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-08-20 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.023(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1713(6)
_cell_length_b                   17.1693(7)
_cell_length_c                   19.7929(7)
_cell_measurement_reflns_used    45374
_cell_measurement_temperature    293
_cell_measurement_theta_max      34.2190
_cell_measurement_theta_min      1.8210
_cell_volume                     5354.2(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00  62.00   0.50    3.50    --  -28.00  45.00   0.00  360
  2  ω   -118.00  62.00   0.50    3.50    --  -28.00  45.00  90.00  360
  3  ω   -118.00  62.00   0.50    3.50    --  -28.00  45.00 180.00  360
  4  ω   -118.00  62.00   0.50    3.50    --  -28.00  45.00 270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0282202000
_diffrn_orient_matrix_UB_12      -0.0204510000
_diffrn_orient_matrix_UB_13      -0.0268353000
_diffrn_orient_matrix_UB_21      0.0313818000
_diffrn_orient_matrix_UB_22      -0.0289017000
_diffrn_orient_matrix_UB_23      0.0003142000
_diffrn_orient_matrix_UB_31      -0.0156394000
_diffrn_orient_matrix_UB_32      -0.0213302000
_diffrn_orient_matrix_UB_33      0.0252020000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            76593
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.112
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         12247
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0817P)²+3.0850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10325
_reflns_number_total             12247
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03048a2.cif
_cod_data_source_block           cp1ru-febuln4-pf6
_cod_original_cell_volume        5354.1(4)
_cod_database_code               7711790
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNPFSFeRu
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.962
_shelx_estimated_absorpt_t_min   0.829
_reflns_odcompleteness_completeness 94.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     34.40
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C48-C47
 1.6 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C47 \\sim C48: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
4.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C37(H37A,H37B), C45(H45A,H45B), C35(H35A,H35B),
 C36(H36A,H36B), C46(H46A,H46B), C47(H47A,H47B)
4.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C25(H25), C23(H23), C24(H24), C29(H29), C30(H30), C32(H32),
 C31(H31), C11(H11), C27(H27), C8(H8), C41(H41), C26(H26), C7(H7A), C12(H12),
 C15(H15), C17(H17), C21(H21), C14(H14), C13(H13), C5(H5), C6(H6), C19(H19),
 C18(H18), C20(H20)
4.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C39(H39A,H39B,H39C), C9(H9A,H9B,H9C), C48(H48A,H48B,
 H48C), C34(H34A,H34B,H34C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.647
_oxdiff_exptl_absorpt_empirical_full_min 0.614
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.13211(2) 0.23491(2) 0.42956(2) 0.04440(8) Uani 1 1 d . . . . .
Fe1 Fe 0.20286(2) 0.46638(2) 0.29652(2) 0.04890(11) Uani 1 1 d . . . . .
P2 P 0.23915(4) 0.16491(4) 0.40240(3) 0.04639(15) Uani 1 1 d . . . . .
P1 P 0.05547(4) 0.19097(4) 0.32623(4) 0.04902(16) Uani 1 1 d . . . . .
S1 S -0.04862(6) 0.57698(6) 0.23674(6) 0.0812(3) Uani 1 1 d . . . . .
S2 S 0.45653(6) 0.54012(7) 0.40642(5) 0.0806(3) Uani 1 1 d . . . . .
P3 P 0.20810(7) 0.68398(7) 0.47349(7) 0.0828(3) Uani 1 1 d . . . . .
N5 N 0.29817(15) 0.42634(16) 0.26714(13) 0.0576(6) Uani 1 1 d . . . . .
N4 N 0.12950(16) 0.44575(15) 0.20860(12) 0.0554(5) Uani 1 1 d . . . . .
N3 N 0.05241(17) 0.48247(17) 0.19414(14) 0.0625(6) Uani 1 1 d . . . . .
N1 N 0.17688(15) 0.37878(15) 0.34995(13) 0.0554(5) Uani 1 1 d . . . . .
N6 N 0.37726(16) 0.44666(18) 0.30505(14) 0.0651(7) Uani 1 1 d . . . . .
N2 N 0.11730(17) 0.54090(16) 0.29676(15) 0.0593(6) Uani 1 1 d . . . . .
C1 C 0.16178(16) 0.32399(16) 0.37835(13) 0.0463(5) Uani 1 1 d . . . . .
N7 N 0.29137(17) 0.52299(17) 0.35455(14) 0.0588(6) Uani 1 1 d . . . . .
C22 C 0.26725(18) 0.07567(17) 0.45326(15) 0.0546(6) Uani 1 1 d . . . . .
C38 C 0.0498(2) 0.53153(18) 0.24522(17) 0.0595(7) Uani 1 1 d . . . . .
C28 C 0.34288(18) 0.21002(19) 0.41091(15) 0.0546(6) Uani 1 1 d . . . . .
C33 C 0.4075(2) 0.1714(2) 0.3882(2) 0.0702(9) Uani 1 1 d . . . . .
H33 H 0.396100 0.124543 0.364234 0.084 Uiso 1 1 calc R U . . .
C25 C 0.3047(3) -0.0599(2) 0.5308(2) 0.0854(11) Uani 1 1 d . . . . .
H25 H 0.317995 -0.105698 0.555991 0.102 Uiso 1 1 calc R U . . .
F4 F 0.2238(3) 0.6826(2) 0.3957(2) 0.1578(16) Uani 1 1 d . . . . .
C16 C -0.0143(2) 0.1088(2) 0.33055(17) 0.0640(8) Uani 1 1 d . . . . .
C23 C 0.3419(2) 0.0686(2) 0.50362(17) 0.0685(8) Uani 1 1 d . . . . .
H23 H 0.380453 0.109577 0.511695 0.082 Uiso 1 1 calc R U . . .
C42 C 0.2949(2) 0.3695(2) 0.22063(19) 0.0696(8) Uani 1 1 d . . . . .
C24 C 0.3593(3) 0.0005(3) 0.5420(2) 0.0836(11) Uani 1 1 d . . . . .
H24 H 0.409284 -0.003484 0.575922 0.100 Uiso 1 1 calc R U . . .
C29 C 0.3607(2) 0.2799(2) 0.44495(19) 0.0666(8) Uani 1 1 d . . . . .
H29 H 0.318413 0.306618 0.460410 0.080 Uiso 1 1 calc R U . . .
C44 C 0.36766(19) 0.49907(19) 0.35131(16) 0.0588(7) Uani 1 1 d . . . . .
C30 C 0.4427(2) 0.3106(3) 0.4562(2) 0.0902(12) Uani 1 1 d . . . . .
H30 H 0.454746 0.358447 0.478175 0.108 Uiso 1 1 calc R U . . .
C10 C -0.0183(2) 0.2568(2) 0.27018(18) 0.0615(8) Uani 1 1 d . . . . .
F3 F 0.1804(3) 0.6773(3) 0.54222(18) 0.183(2) Uani 1 1 d . . . . .
C40 C 0.1418(2) 0.3913(2) 0.16324(16) 0.0635(7) Uani 1 1 d . . . . .
C32 C 0.4881(2) 0.2022(3) 0.4009(2) 0.0876(12) Uani 1 1 d . . . . .
H32 H 0.531045 0.175806 0.386106 0.105 Uiso 1 1 calc R U . . .
C31 C 0.5051(2) 0.2704(3) 0.4348(3) 0.0958(14) Uani 1 1 d . . . . .
H31 H 0.559949 0.290387 0.443790 0.115 Uiso 1 1 calc R U . . .
C3 C 0.2091(2) 0.1292(2) 0.31124(15) 0.0651(8) Uani 1 1 d . . . . .
H3A H 0.254457 0.141478 0.288156 0.078 Uiso 1 1 calc R U . . .
H3B H 0.203155 0.073040 0.311551 0.078 Uiso 1 1 calc R U . . .
F2 F 0.2794(3) 0.6243(3) 0.4933(3) 0.1818(19) Uani 1 1 d . . . . .
C11 C -0.0427(2) 0.3249(2) 0.2964(2) 0.0775(10) Uani 1 1 d . . . . .
H11 H -0.019966 0.338682 0.342225 0.093 Uiso 1 1 calc R U . . .
C2 C 0.1279(2) 0.1643(2) 0.27085(15) 0.0637(8) Uani 1 1 d . . . . .
H2A H 0.099919 0.127231 0.236169 0.076 Uiso 1 1 calc R U . . .
H2B H 0.140959 0.210350 0.246848 0.076 Uiso 1 1 calc R U . . .
C27 C 0.2113(3) 0.0141(2) 0.4449(2) 0.0812(11) Uani 1 1 d . . . . .
H27 H 0.159504 0.018359 0.413048 0.097 Uiso 1 1 calc R U . . .
C8 C 0.1654(3) 0.2781(2) 0.53893(16) 0.0735(9) Uani 1 1 d . . . . .
H8 H 0.214748 0.306221 0.556404 0.088 Uiso 1 1 calc R U . . .
C41 C 0.2194(2) 0.3533(2) 0.17303(19) 0.0713(9) Uani 1 1 d . . . . .
H41 H 0.221145 0.311175 0.143803 0.086 Uiso 1 1 calc R U . . .
C26 C 0.2302(3) -0.0539(2) 0.4826(3) 0.0927(13) Uani 1 1 d . . . . .
H26 H 0.192213 -0.095394 0.475084 0.111 Uiso 1 1 calc R U . . .
C7 C 0.1574(2) 0.1972(3) 0.53938(16) 0.0740(10) Uani 1 1 d . . . . .
H7A H 0.200717 0.162243 0.557323 0.089 Uiso 1 1 calc R U . . .
F1 F 0.1388(3) 0.7466(3) 0.4481(3) 0.175(2) Uani 1 1 d . . . . .
C12 C -0.1022(3) 0.3739(3) 0.2537(3) 0.0971(14) Uani 1 1 d . . . . .
H12 H -0.119156 0.420015 0.271245 0.116 Uiso 1 1 calc R U . . .
C15 C -0.0530(3) 0.2374(3) 0.2015(2) 0.0820(11) Uani 1 1 d . . . . .
H15 H -0.037291 0.191258 0.183295 0.098 Uiso 1 1 calc R U . . .
C43 C 0.3733(3) 0.3236(3) 0.2190(3) 0.1099(18) Uani 1 1 d . . . . .
H43A H 0.358563 0.280070 0.188210 0.165 Uiso 1 1 calc R U . . .
H43B H 0.398278 0.305012 0.264845 0.165 Uiso 1 1 calc R U . . .
H43C H 0.413134 0.356217 0.203078 0.165 Uiso 1 1 calc R U . . .
C17 C -0.0898(3) 0.1240(3) 0.3510(3) 0.0975(13) Uani 1 1 d . . . . .
H17 H -0.104815 0.174813 0.359259 0.117 Uiso 1 1 calc R U . . .
C39 C 0.0715(3) 0.3723(3) 0.1019(2) 0.0867(12) Uani 1 1 d . . . . .
H39A H 0.059589 0.416909 0.072126 0.130 Uiso 1 1 calc R U . . .
H39B H 0.021504 0.358127 0.117595 0.130 Uiso 1 1 calc R U . . .
H39C H 0.088418 0.329522 0.076807 0.130 Uiso 1 1 calc R U . . .
F5 F 0.2715(3) 0.7527(3) 0.4866(4) 0.220(3) Uani 1 1 d . . . . .
C21 C 0.0056(3) 0.0332(2) 0.3174(2) 0.0873(12) Uani 1 1 d . . . . .
H21 H 0.054950 0.022669 0.302298 0.105 Uiso 1 1 calc R U . . .
C4 C 0.0855(3) 0.3099(3) 0.50732(19) 0.0783(10) Uani 1 1 d . . . . .
C14 C -0.1110(3) 0.2868(4) 0.1602(3) 0.1054(16) Uani 1 1 d . . . . .
H14 H -0.133579 0.273834 0.114060 0.127 Uiso 1 1 calc R U . . .
C13 C -0.1349(3) 0.3532(3) 0.1863(3) 0.1087(17) Uani 1 1 d . . . . .
H13 H -0.174249 0.385581 0.158062 0.130 Uiso 1 1 calc R U . . .
C37 C -0.0248(3) 0.6563(3) 0.2972(2) 0.0964(14) Uani 1 1 d . . . . .
H37A H -0.004580 0.635485 0.343544 0.116 Uiso 1 1 calc R U . . .
H37B H 0.020297 0.687502 0.286102 0.116 Uiso 1 1 calc R U . . .
C5 C 0.0302(3) 0.2474(3) 0.48879(19) 0.0791(11) Uani 1 1 d . . . . .
H5 H -0.026886 0.251448 0.466726 0.095 Uiso 1 1 calc R U . . .
C6 C 0.0736(3) 0.1771(3) 0.50849(19) 0.0799(10) Uani 1 1 d . . . . .
H6 H 0.051015 0.127094 0.502203 0.096 Uiso 1 1 calc R U . . .
C9 C 0.0614(4) 0.3950(3) 0.4982(3) 0.126(2) Uani 1 1 d . . . . .
H9A H 0.105200 0.422981 0.482792 0.190 Uiso 1 1 calc R U . . .
H9B H 0.054868 0.416008 0.541581 0.190 Uiso 1 1 calc R U . . .
H9C H 0.008921 0.399953 0.464262 0.190 Uiso 1 1 calc R U . . .
F6 F 0.1461(4) 0.6179(4) 0.4461(2) 0.221(3) Uani 1 1 d . . . . .
C19 C -0.1194(5) -0.0137(5) 0.3482(4) 0.139(3) Uani 1 1 d . . . . .
H19 H -0.153407 -0.054918 0.356013 0.166 Uiso 1 1 calc R U . . .
C45 C 0.5445(3) 0.4897(4) 0.3838(3) 0.1165(18) Uani 1 1 d . . . . .
H45A H 0.550949 0.439042 0.406028 0.140 Uiso 1 1 calc R U . . .
H45B H 0.532119 0.481504 0.334041 0.140 Uiso 1 1 calc R U . . .
C35 C -0.1429(6) 0.7415(5) 0.2292(4) 0.182(4) Uani 1 1 d . . . . .
H35A H -0.100293 0.768806 0.210794 0.218 Uiso 1 1 calc R U . . .
H35B H -0.163237 0.698927 0.197586 0.218 Uiso 1 1 calc R U . . .
C18 C -0.1424(4) 0.0620(5) 0.3590(3) 0.136(2) Uani 1 1 d . . . . .
H18 H -0.193407 0.071720 0.371707 0.163 Uiso 1 1 calc R U . . .
C36 C -0.0986(4) 0.7061(4) 0.2963(3) 0.124(2) Uani 1 1 d . . . . .
H36A H -0.080557 0.748121 0.329039 0.149 Uiso 1 1 calc R U . . .
H36B H -0.139944 0.675573 0.313586 0.149 Uiso 1 1 calc R U . . .
C20 C -0.0477(4) -0.0276(3) 0.3265(4) 0.134(3) Uani 1 1 d . . . . .
H20 H -0.033682 -0.078463 0.317380 0.161 Uiso 1 1 calc R U . . .
C46 C 0.6238(4) 0.5326(5) 0.4046(5) 0.165(3) Uani 1 1 d . . . . .
H46A H 0.614900 0.585528 0.387304 0.198 Uiso 1 1 calc R U . . .
H46B H 0.639520 0.535113 0.454818 0.198 Uiso 1 1 calc R U . . .
C47 C 0.6934(5) 0.4985(6) 0.3796(6) 0.198(4) Uani 1 1 d D U . . .
H47A H 0.737435 0.483536 0.419416 0.238 Uiso 1 1 calc R U . . .
H47B H 0.673086 0.451410 0.354250 0.238 Uiso 1 1 calc R U . . .
C48 C 0.7295(7) 0.5461(6) 0.3371(6) 0.226(4) Uani 1 1 d D U . . .
H48A H 0.720762 0.523323 0.291775 0.339 Uiso 1 1 calc R U . . .
H48B H 0.789227 0.551198 0.356519 0.339 Uiso 1 1 calc R U . . .
H48C H 0.703322 0.596572 0.333766 0.339 Uiso 1 1 calc R U . . .
C34 C -0.2090(6) 0.7913(6) 0.2255(5) 0.206(5) Uani 1 1 d . . . . .
H34A H -0.200448 0.836657 0.199486 0.308 Uiso 1 1 calc R U . . .
H34B H -0.212396 0.806570 0.271459 0.308 Uiso 1 1 calc R U . . .
H34C H -0.260789 0.766026 0.202947 0.308 Uiso 1 1 calc R U . . .
H7 H 0.292(2) 0.562(2) 0.381(2) 0.071(11) Uiso 1 1 d . . . . .
H2 H 0.113(2) 0.570(2) 0.3235(17) 0.052(9) Uiso 1 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'
F F 0.0171 0.0103 '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'
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'
Ru Ru -1.2594 0.8363 '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'
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
P1 Ru1 P2 84.33(3) . . ?
C1 Ru1 P2 90.12(8) . . ?
C1 Ru1 P1 86.60(8) . . ?
C1 Ru1 C8 102.05(14) . . ?
C1 Ru1 C7 136.50(14) . . ?
C1 Ru1 C4 93.76(13) . . ?
C1 Ru1 C5 119.55(14) . . ?
C1 Ru1 C6 154.60(14) . . ?
C8 Ru1 P2 112.03(10) . . ?
C8 Ru1 P1 161.17(10) . . ?
C8 Ru1 C4 36.58(14) . . ?
C8 Ru1 C5 60.42(15) . . ?
C7 Ru1 P2 95.49(10) . . ?
C7 Ru1 P1 136.84(12) . . ?
C7 Ru1 C8 36.55(15) . . ?
C7 Ru1 C4 61.01(15) . . ?
C7 Ru1 C5 60.58(14) . . ?
C7 Ru1 C6 36.62(15) . . ?
C4 Ru1 P2 148.37(11) . . ?
C4 Ru1 P1 127.21(12) . . ?
C5 Ru1 P2 149.99(12) . . ?
C5 Ru1 P1 100.76(11) . . ?
C5 Ru1 C4 36.08(16) . . ?
C6 Ru1 P2 113.35(12) . . ?
C6 Ru1 P1 104.55(12) . . ?
C6 Ru1 C8 61.18(16) . . ?
C6 Ru1 C4 61.23(16) . . ?
C6 Ru1 C5 36.66(15) . . ?
N5 Fe1 N4 91.97(11) . . ?
N5 Fe1 N1 100.22(11) . . ?
N4 Fe1 N1 100.79(11) . . ?
N2 Fe1 N5 153.52(12) . . ?
N2 Fe1 N4 79.76(12) . . ?
N2 Fe1 N1 106.01(12) . . ?
N2 Fe1 N7 96.03(12) . . ?
N7 Fe1 N5 79.40(12) . . ?
N7 Fe1 N4 151.76(12) . . ?
N7 Fe1 N1 107.17(11) . . ?
C22 P2 Ru1 114.86(10) . . ?
C22 P2 C3 103.61(15) . . ?
C28 P2 Ru1 119.26(10) . . ?
C28 P2 C22 101.28(14) . . ?
C28 P2 C3 105.25(15) . . ?
C3 P2 Ru1 110.93(10) . . ?
C16 P1 Ru1 115.71(11) . . ?
C16 P1 C10 100.44(15) . . ?
C16 P1 C2 108.72(17) . . ?
C10 P1 Ru1 119.41(12) . . ?
C10 P1 C2 102.09(16) . . ?
C2 P1 Ru1 109.21(10) . . ?
C38 S1 C37 102.78(19) . . ?
C44 S2 C45 103.6(2) . . ?
F3 P3 F4 170.7(3) . . ?
F3 P3 F1 90.2(2) . . ?
F3 P3 F5 102.9(4) . . ?
F3 P3 F6 87.7(3) . . ?
F2 P3 F4 87.9(2) . . ?
F2 P3 F3 94.4(3) . . ?
F2 P3 F1 175.2(3) . . ?
F2 P3 F5 92.0(3) . . ?
F2 P3 F6 89.4(4) . . ?
F1 P3 F4 87.6(2) . . ?
F5 P3 F4 86.0(3) . . ?
F5 P3 F1 85.9(3) . . ?
F6 P3 F4 83.3(2) . . ?
F6 P3 F1 91.8(3) . . ?
F6 P3 F5 169.1(4) . . ?
N6 N5 Fe1 117.5(2) . . ?
C42 N5 Fe1 124.6(2) . . ?
C42 N5 N6 116.7(3) . . ?
N3 N4 Fe1 117.1(2) . . ?
C40 N4 Fe1 125.8(2) . . ?
C40 N4 N3 116.5(3) . . ?
C38 N3 N4 108.6(2) . . ?
C1 N1 Fe1 175.9(2) . . ?
C44 N6 N5 108.2(3) . . ?
Fe1 N2 H2 130(3) . . ?
C38 N2 Fe1 113.2(2) . . ?
C38 N2 H2 116(3) . . ?
N1 C1 Ru1 176.5(2) . . ?
Fe1 N7 H7 133(3) . . ?
C44 N7 Fe1 113.6(2) . . ?
C44 N7 H7 113(3) . . ?
C23 C22 P2 122.4(3) . . ?
C27 C22 P2 120.0(2) . . ?
C27 C22 C23 117.5(3) . . ?
N3 C38 S1 113.4(2) . . ?
N3 C38 N2 120.1(3) . . ?
N2 C38 S1 126.5(3) . . ?
C33 C28 P2 120.6(3) . . ?
C29 C28 P2 120.2(2) . . ?
C29 C28 C33 118.9(3) . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.3(4) . . ?
C32 C33 H33 119.8 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(4) . . ?
C26 C25 H25 120.0 . . ?
C17 C16 P1 117.5(3) . . ?
C21 C16 P1 123.2(3) . . ?
C21 C16 C17 119.3(4) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
N5 C42 C41 120.4(3) . . ?
N5 C42 C43 119.8(3) . . ?
C41 C42 C43 119.8(3) . . ?
C25 C24 C23 120.9(4) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.5(4) . . ?
C30 C29 H29 120.2 . . ?
N6 C44 S2 120.0(2) . . ?
N7 C44 S2 119.5(3) . . ?
N7 C44 N6 120.4(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H30 119.9 . . ?
C11 C10 P1 120.1(3) . . ?
C11 C10 C15 119.1(3) . . ?
C15 C10 P1 120.7(3) . . ?
N4 C40 C41 120.0(3) . . ?
N4 C40 C39 119.6(3) . . ?
C41 C40 C39 120.4(3) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 C33 120.3(4) . . ?
C31 C32 H32 119.9 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.7(4) . . ?
C32 C31 H31 119.6 . . ?
P2 C3 H3A 109.0 . . ?
P2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C2 C3 P2 113.0(2) . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.9(4) . . ?
C12 C11 H11 120.0 . . ?
P1 C2 H2A 109.1 . . ?
P1 C2 H2B 109.1 . . ?
C3 C2 P1 112.5(2) . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C22 C27 H27 119.2 . . ?
C22 C27 C26 121.6(4) . . ?
C26 C27 H27 119.2 . . ?
Ru1 C8 H8 122.1 . . ?
C7 C8 Ru1 70.94(18) . . ?
C7 C8 H8 125.9 . . ?
C7 C8 C4 108.1(4) . . ?
C4 C8 Ru1 72.7(2) . . ?
C4 C8 H8 125.9 . . ?
C42 C41 H41 115.6 . . ?
C40 C41 C42 128.8(3) . . ?
C40 C41 H41 115.6 . . ?
C25 C26 C27 119.7(4) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
Ru1 C7 H7A 121.3 . . ?
C8 C7 Ru1 72.51(19) . . ?
C8 C7 H7A 125.5 . . ?
C8 C7 C6 109.0(4) . . ?
C6 C7 Ru1 72.36(19) . . ?
C6 C7 H7A 125.5 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.5(5) . . ?
C13 C12 H12 120.3 . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.1(5) . . ?
C14 C15 H15 119.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.1(5) . . ?
C18 C17 H17 120.4 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C16 C21 H21 119.9 . . ?
C16 C21 C20 120.3(5) . . ?
C20 C21 H21 119.9 . . ?
C8 C4 Ru1 70.71(19) . . ?
C8 C4 C9 127.7(5) . . ?
C5 C4 Ru1 71.0(2) . . ?
C5 C4 C8 106.7(4) . . ?
C5 C4 C9 125.5(4) . . ?
C9 C4 Ru1 125.8(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.4(5) . . ?
C13 C14 H14 119.8 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
S1 C37 H37A 109.1 . . ?
S1 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C36 C37 S1 112.5(4) . . ?
C36 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
Ru1 C5 H5 122.1 . . ?
C4 C5 Ru1 72.9(2) . . ?
C4 C5 H5 125.1 . . ?
C4 C5 C6 109.7(4) . . ?
C6 C5 Ru1 71.5(2) . . ?
C6 C5 H5 125.1 . . ?
Ru1 C6 H6 122.1 . . ?
C7 C6 Ru1 71.0(2) . . ?
C7 C6 C5 106.5(4) . . ?
C7 C6 H6 126.8 . . ?
C5 C6 Ru1 71.9(2) . . ?
C5 C6 H6 126.8 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C18 119.8(5) . . ?
S2 C45 H45A 109.1 . . ?
S2 C45 H45B 109.1 . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 S2 112.4(5) . . ?
C46 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H35A C35 H35B 106.7 . . ?
C36 C35 H35A 107.0 . . ?
C36 C35 H35B 107.0 . . ?
C34 C35 H35A 107.0 . . ?
C34 C35 H35B 107.0 . . ?
C34 C35 C36 121.3(8) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(6) . . ?
C19 C18 H18 119.7 . . ?
C37 C36 C35 118.4(5) . . ?
C37 C36 H36A 107.7 . . ?
C37 C36 H36B 107.7 . . ?
C35 C36 H36A 107.7 . . ?
C35 C36 H36B 107.7 . . ?
H36A C36 H36B 107.1 . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.8(6) . . ?
C19 C20 H20 119.6 . . ?
C45 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C47 C46 C45 113.7(8) . . ?
C47 C46 H46A 108.8 . . ?
C47 C46 H46B 108.8 . . ?
C46 C47 H47A 108.4 . . ?
C46 C47 H47B 108.4 . . ?
H47A C47 H47B 107.4 . . ?
C48 C47 C46 115.6(9) . . ?
C48 C47 H47A 108.4 . . ?
C48 C47 H47B 108.4 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P2 2.2692(7) . ?
Ru1 P1 2.2684(7) . ?
Ru1 C1 1.953(3) . ?
Ru1 C8 2.236(3) . ?
Ru1 C7 2.216(3) . ?
Ru1 C4 2.263(3) . ?
Ru1 C5 2.238(3) . ?
Ru1 C6 2.234(3) . ?
Fe1 N5 1.895(3) . ?
Fe1 N4 1.906(2) . ?
Fe1 N1 1.938(3) . ?
Fe1 N2 1.885(3) . ?
Fe1 N7 1.890(3) . ?
P2 C22 1.833(3) . ?
P2 C28 1.821(3) . ?
P2 C3 1.863(3) . ?
P1 C16 1.821(3) . ?
P1 C10 1.827(3) . ?
P1 C2 1.834(3) . ?
S1 C38 1.746(3) . ?
S1 C37 1.796(4) . ?
S2 C44 1.745(3) . ?
S2 C45 1.805(5) . ?
P3 F4 1.617(4) . ?
P3 F3 1.529(4) . ?
P3 F2 1.527(3) . ?
P3 F1 1.553(4) . ?
P3 F5 1.546(4) . ?
P3 F6 1.530(4) . ?
N5 N6 1.374(4) . ?
N5 C42 1.334(4) . ?
N4 N3 1.368(4) . ?
N4 C40 1.341(4) . ?
N3 C38 1.324(4) . ?
N1 C1 1.150(4) . ?
N6 C44 1.318(4) . ?
N2 C38 1.326(4) . ?
N2 H2 0.74(3) . ?
N7 C44 1.315(4) . ?
N7 H7 0.84(4) . ?
C22 C23 1.387(4) . ?
C22 C27 1.377(5) . ?
C28 C33 1.396(4) . ?
C28 C29 1.375(5) . ?
C33 H33 0.9300 . ?
C33 C32 1.376(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.347(6) . ?
C25 C26 1.363(6) . ?
C16 C17 1.394(6) . ?
C16 C21 1.378(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(5) . ?
C42 C41 1.392(5) . ?
C42 C43 1.500(5) . ?
C24 H24 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.397(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.366(7) . ?
C10 C11 1.372(5) . ?
C10 C15 1.388(5) . ?
C40 C41 1.389(5) . ?
C40 C39 1.500(5) . ?
C32 H32 0.9300 . ?
C32 C31 1.347(7) . ?
C31 H31 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.501(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.407(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C27 H27 0.9300 . ?
C27 C26 1.383(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.397(6) . ?
C8 C4 1.412(5) . ?
C41 H41 0.9300 . ?
C26 H26 0.9300 . ?
C7 H7A 0.9300 . ?
C7 C6 1.398(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.367(8) . ?
C15 H15 0.9300 . ?
C15 C14 1.387(6) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.393(7) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C20 1.391(6) . ?
C4 C5 1.394(6) . ?
C4 C9 1.511(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.345(8) . ?
C13 H13 0.9300 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C36 1.465(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.406(6) . ?
C6 H6 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C18 1.382(10) . ?
C19 C20 1.347(10) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.456(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.489(9) . ?
C35 C34 1.358(9) . ?
C18 H18 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C20 H20 0.9300 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.450(10) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.392(10) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P2 C22 C23 -108.1(3) . . . . ?
Ru1 P2 C22 C27 68.3(3) . . . . ?
Ru1 P2 C28 C33 -173.6(2) . . . . ?
Ru1 P2 C28 C29 11.7(3) . . . . ?
Ru1 P2 C3 C2 9.6(3) . . . . ?
Ru1 P1 C16 C17 76.4(3) . . . . ?
Ru1 P1 C16 C21 -101.0(3) . . . . ?
Ru1 P1 C10 C11 -15.7(3) . . . . ?
Ru1 P1 C10 C15 166.9(3) . . . . ?
Ru1 P1 C2 C3 35.8(3) . . . . ?
Ru1 C8 C7 C6 -63.6(2) . . . . ?
Ru1 C8 C4 C5 62.3(2) . . . . ?
Ru1 C8 C4 C9 -120.8(4) . . . . ?
Ru1 C7 C6 C5 -63.6(2) . . . . ?
Ru1 C4 C5 C6 62.4(3) . . . . ?
Ru1 C5 C6 C7 63.0(2) . . . . ?
Fe1 N5 N6 C44 -7.1(3) . . . . ?
Fe1 N5 C42 C41 22.1(5) . . . . ?
Fe1 N5 C42 C43 -158.6(4) . . . . ?
Fe1 N4 N3 C38 5.5(3) . . . . ?
Fe1 N4 C40 C41 -11.1(5) . . . . ?
Fe1 N4 C40 C39 169.2(3) . . . . ?
Fe1 N2 C38 S1 167.82(19) . . . . ?
Fe1 N2 C38 N3 -10.7(4) . . . . ?
Fe1 N7 C44 S2 -175.20(16) . . . . ?
Fe1 N7 C44 N6 7.4(4) . . . . ?
P2 C22 C23 C24 178.3(3) . . . . ?
P2 C22 C27 C26 -179.7(4) . . . . ?
P2 C28 C33 C32 -173.5(3) . . . . ?
P2 C28 C29 C30 174.7(3) . . . . ?
P2 C3 C2 P1 -28.5(4) . . . . ?
P1 C16 C17 C18 -176.1(4) . . . . ?
P1 C16 C21 C20 175.3(4) . . . . ?
P1 C10 C11 C12 -177.4(3) . . . . ?
P1 C10 C15 C14 177.9(3) . . . . ?
S1 C37 C36 C35 -56.0(9) . . . . ?
S2 C45 C46 C47 -172.8(6) . . . . ?
N5 Fe1 N2 C38 83.5(3) . . . . ?
N5 Fe1 N7 C44 -8.4(2) . . . . ?
N5 N6 C44 S2 -177.8(2) . . . . ?
N5 N6 C44 N7 -0.4(4) . . . . ?
N5 C42 C41 C40 3.2(7) . . . . ?
N4 Fe1 N5 N6 161.7(2) . . . . ?
N4 Fe1 N5 C42 -30.9(3) . . . . ?
N4 Fe1 N2 C38 10.0(2) . . . . ?
N4 Fe1 N7 C44 -82.4(3) . . . . ?
N4 N3 C38 S1 -175.3(2) . . . . ?
N4 N3 C38 N2 3.4(4) . . . . ?
N4 C40 C41 C42 -9.0(6) . . . . ?
N3 N4 C40 C41 177.9(3) . . . . ?
N3 N4 C40 C39 -1.8(5) . . . . ?
N1 Fe1 N5 N6 -97.0(2) . . . . ?
N1 Fe1 N5 C42 70.4(3) . . . . ?
N1 Fe1 N2 C38 -88.4(3) . . . . ?
N1 Fe1 N7 C44 89.2(2) . . . . ?
N6 N5 C42 C41 -170.3(3) . . . . ?
N6 N5 C42 C43 8.9(5) . . . . ?
N2 Fe1 N5 N6 90.9(3) . . . . ?
N2 Fe1 N5 C42 -101.6(4) . . . . ?
N2 Fe1 N7 C44 -162.0(2) . . . . ?
N7 Fe1 N5 N6 8.7(2) . . . . ?
N7 Fe1 N5 C42 176.2(3) . . . . ?
N7 Fe1 N2 C38 161.8(2) . . . . ?
C22 P2 C28 C33 59.3(3) . . . . ?
C22 P2 C28 C29 -115.4(3) . . . . ?
C22 P2 C3 C2 133.4(3) . . . . ?
C22 C23 C24 C25 0.6(6) . . . . ?
C22 C27 C26 C25 2.0(7) . . . . ?
C38 S1 C37 C36 176.9(4) . . . . ?
C28 P2 C22 C23 21.8(3) . . . . ?
C28 P2 C22 C27 -161.8(3) . . . . ?
C28 P2 C3 C2 -120.7(3) . . . . ?
C28 C33 C32 C31 -0.8(6) . . . . ?
C28 C29 C30 C31 -1.5(6) . . . . ?
C33 C28 C29 C30 -0.2(5) . . . . ?
C33 C32 C31 C30 -0.9(7) . . . . ?
C16 P1 C10 C11 111.9(3) . . . . ?
C16 P1 C10 C15 -65.5(3) . . . . ?
C16 P1 C2 C3 -91.3(3) . . . . ?
C16 C17 C18 C19 1.4(9) . . . . ?
C16 C21 C20 C19 0.0(9) . . . . ?
C23 C22 C27 C26 -3.1(6) . . . . ?
C42 N5 N6 C44 -175.5(3) . . . . ?
C24 C25 C26 C27 0.6(7) . . . . ?
C29 C28 C33 C32 1.3(5) . . . . ?
C29 C30 C31 C32 2.1(7) . . . . ?
C44 S2 C45 C46 159.3(5) . . . . ?
C10 P1 C16 C17 -53.6(3) . . . . ?
C10 P1 C16 C21 129.0(3) . . . . ?
C10 P1 C2 C3 163.2(3) . . . . ?
C10 C11 C12 C13 -0.3(7) . . . . ?
C10 C15 C14 C13 -0.8(7) . . . . ?
C40 N4 N3 C38 177.4(3) . . . . ?
C3 P2 C22 C23 130.7(3) . . . . ?
C3 P2 C22 C27 -52.9(3) . . . . ?
C3 P2 C28 C33 -48.3(3) . . . . ?
C3 P2 C28 C29 137.0(3) . . . . ?
C11 C10 C15 C14 0.5(6) . . . . ?
C11 C12 C13 C14 0.0(8) . . . . ?
C2 P1 C16 C17 -160.3(3) . . . . ?
C2 P1 C16 C21 22.3(4) . . . . ?
C2 P1 C10 C11 -136.2(3) . . . . ?
C2 P1 C10 C15 46.4(3) . . . . ?
C27 C22 C23 C24 1.9(5) . . . . ?
C8 C7 C6 Ru1 63.7(2) . . . . ?
C8 C7 C6 C5 0.2(4) . . . . ?
C8 C4 C5 Ru1 -62.1(2) . . . . ?
C8 C4 C5 C6 0.3(4) . . . . ?
C26 C25 C24 C23 -1.8(7) . . . . ?
C7 C8 C4 Ru1 -62.5(2) . . . . ?
C7 C8 C4 C5 -0.2(4) . . . . ?
C7 C8 C4 C9 176.7(4) . . . . ?
C15 C10 C11 C12 0.0(6) . . . . ?
C15 C14 C13 C12 0.5(8) . . . . ?
C43 C42 C41 C40 -176.1(5) . . . . ?
C17 C16 C21 C20 -2.0(7) . . . . ?
C39 C40 C41 C42 170.7(4) . . . . ?
C21 C16 C17 C18 1.3(7) . . . . ?
C4 C8 C7 Ru1 63.7(2) . . . . ?
C4 C8 C7 C6 0.0(4) . . . . ?
C4 C5 C6 Ru1 -63.3(3) . . . . ?
C4 C5 C6 C7 -0.3(4) . . . . ?
C37 S1 C38 N3 -164.9(3) . . . . ?
C37 S1 C38 N2 16.5(4) . . . . ?
C9 C4 C5 Ru1 120.9(4) . . . . ?
C9 C4 C5 C6 -176.6(4) . . . . ?
C45 S2 C44 N6 -2.9(4) . . . . ?
C45 S2 C44 N7 179.7(3) . . . . ?
C45 C46 C47 C48 120.2(10) . . . . ?
C18 C19 C20 C21 2.7(11) . . . . ?
C20 C19 C18 C17 -3.4(11) . . . . ?
C34 C35 C36 C37 -176.6(9) . . . . ?
