#------------------------------------------------------------------------------
#$Date: 2023-10-22 00:49:14 +0200 (Sun 22 de Oct de 2023) $
#$Revision: 287072 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/42/7714282.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_7714282
loop_
_publ_author_name
'Chen, Zeng'
'xu, qingdou'
'Liu, Xiao-Lin'
'Hu, Shengmin'
'Wu, Xintao'
'Sheng, Tianlu'
_publ_section_title
;
 Different delocalized range in mixed valence cyanidometal-bridged
 Fe-Ru-Fe complexes controlled by terminal ligand substitution
 modification
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02208K
_journal_year                    2023
_chemical_formula_moiety         'C98 H106 Fe2 N6 O4 P4 Ru, C H2 Cl2, 4(B F4)'
_chemical_formula_sum            'C99 H108 B4 Cl2 F16 Fe2 N6 O4 P4 Ru'
_chemical_formula_weight         2200.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-06-29 deposited with the CCDC.	2023-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                96.4022(9)
_cell_angle_beta                 101.3199(12)
_cell_angle_gamma                91.2395(12)
_cell_formula_units_Z            2
_cell_length_a                   12.8285(2)
_cell_length_b                   15.42782(19)
_cell_length_c                   28.5354(3)
_cell_measurement_reflns_used    30886
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      59.7830
_cell_measurement_theta_min      2.4950
_cell_volume                     5497.71(13)
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00 -23.00   0.50    0.11    --   -1.41 -57.00 -43.00  104
  2  ω     -7.00  19.00   0.50    0.11    --   -1.41 -57.00 -43.00   52
  3  ω   -140.00 -57.00   0.50    0.44    --  -78.15 -57.00 -43.00  166
  4  ω   -111.00 -20.00   0.50    0.44    --  -78.15 125.00  90.00  182
  5  ω    -93.00 -36.00   0.50    0.44    --  -78.15 125.00 120.00  114
  6  ω    -44.00 -11.00   0.50    0.44    --  -78.15  77.00 150.00   66
  7  ω    -26.00  -1.00   0.50    0.44    --  -78.15  38.00 120.00   50
  8  ω    -55.00 -29.00   0.50    0.44    --  -78.15  38.00 120.00   52
  9  ω   -105.00 -56.00   0.50    0.44    --  -78.15  77.00 150.00   98
 10  ω    -88.00  -5.00   0.50    0.44    --  -78.15  57.00  97.00  166
 11  ω    -23.00  69.00   0.50    0.11    --   -1.41  57.00  97.00  184
 12  ω   -151.00 -89.00   0.50    0.44    --  -78.15 -99.00  90.00  124
 13  ω   -147.00-104.00   0.50    0.44    --  -78.15 -99.00 120.00   86
 14  ω   -131.00 -84.00   0.50    0.44    --  -78.15-125.00  90.00   94
 15  ω   -117.00 -88.00   0.50    0.44    --  -78.15 -99.00-120.00   58
 16  ω     -4.00  35.00   0.50    0.11    --   -1.41 -99.00 -30.00   78
 17  ω     -8.00  17.00   0.50    0.11    --   -1.41 -99.00-180.00   50
 18  ω     39.00  73.00   0.50    0.44    --   75.34 -77.00-180.00   68
 19  ω      1.00  29.00   0.50    0.44    --   75.34 -77.00-180.00   56
 20  ω     -2.00  71.00   0.50    0.44    --   75.34 -38.00 -30.00  146
 21  ω      4.00  30.00   0.50    0.44    --   75.34 -57.00 -43.00   52
 22  ω     21.00 102.00   0.50    0.44    --   75.34 -99.00 -60.00  162
 23  ω     61.00  99.00   0.50    0.44    --   75.34-125.00 -90.00   76
 24  ω     20.00 111.00   0.50    0.44    --   75.34-125.00 -60.00  182
 25  ω     57.00 110.00   0.50    0.44    --   75.34-125.00  90.00  106
 26  ω     69.00 148.00   0.50    0.44    --   75.34  57.00  97.00  158
 27  ω     80.00 146.00   0.50    0.44    --   75.34 125.00 120.00  132
 28  ω     83.00 108.00   0.50    0.44    --   75.34 125.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0274640000
_diffrn_orient_matrix_UB_12      0.0551356000
_diffrn_orient_matrix_UB_13      -0.0290440000
_diffrn_orient_matrix_UB_21      -0.1026860000
_diffrn_orient_matrix_UB_22      0.0156136000
_diffrn_orient_matrix_UB_23      -0.0151378000
_diffrn_orient_matrix_UB_31      0.0076499000
_diffrn_orient_matrix_UB_32      0.0660407000
_diffrn_orient_matrix_UB_33      0.0353621000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            62333
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        52.931
_diffrn_reflns_theta_max         52.931
_diffrn_reflns_theta_min         2.717
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    3.270
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       prism
_exptl_crystal_F_000             2260
_exptl_crystal_size_max          0.053
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.027
_refine_diff_density_max         2.873
_refine_diff_density_min         -2.232
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         19384
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.1096
_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)+(0.1758P)²+42.0636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2895
_refine_ls_wR_factor_ref         0.2998
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15902
_reflns_number_total             19384
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02208k2.cif
_cod_data_source_block           cp5iso-2o_auto
_cod_original_cell_volume        5497.70(13)
_cod_database_code               7714282
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         FeRuCHNOClPFB
_chemical_oxdiff_usercomment     FeRuCHNOClPFB
_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   0.917
_shelx_estimated_absorpt_t_min   0.846
_diffrn_oxdiff_digest_frames
;
01e36da1e6845f7d469b00451af01506fe0291236f2
;
_diffrn_oxdiff_digest_hkl
;
019b729a5a007fb88864cc601d8026bdc0c6e4
;
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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. Uiso/Uaniso restraints and constraints
Uanis(B2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C13(H13A,H13B), C14(H14A,H14B), C50(H50A,H50B), C99(H99A,H99B)
3.b Me refined with riding coordinates:
 C48(H48A,H48B,H48C), C11(H11A,H11B,H11C), C92(H92A,H92B,H92C)
3.c Aromatic/amide H refined with riding coordinates:
 C58(H58), C87(H87), C88(H88), C81(H81), C91(H91), C82(H82), C90(H90),
 C56(H56), C97(H97), C25(H25), C22(H22), C94(H94), C93(H93), C28(H28), C96(H96),
  C76(H76), C75(H75), C68(H68), C78(H78), C59(H59), C84(H84), C74(H74),
 C85(H85), C29(H29), C31(H31), C24(H24), C23(H23), C16(H16), C55(H55), C73(H73),
  C62(H62), C26(H26), C79(H79), C20(H20), C38(H38), C54(H54), C52(H52),
 C67(H67), C32(H32), C70(H70), C19(H19), C72(H72), C60(H60), C66(H66), C61(H61),
  C64(H64), C53(H53), C37(H37), C17(H17), C18(H18), C30(H30), C71(H71),
 C35(H35), C65(H65), C34(H34), C36(H36)
3.d Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C98(H98A,H98B,H98C), C47(H47A,H47B,H47C), C10(H10A,H10B,
 H10C), C80(H80A,H80B,H80C), C46(H46A,H46B,H46C), C8(H8A,H8B,H8C), C9(H9A,H9B,
 H9C), C45(H45A,H45B,H45C), C86(H86A,H86B,H86C), C12(H12A,H12B,H12C)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.452
_oxdiff_exptl_absorpt_empirical_full_min 0.464
loop_
_space_group_symop_operation_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_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 0.54617(4) 0.23501(4) 0.77609(2) 0.02295(17) Uani 1 1 d . . . . .
Fe2 Fe 0.71154(9) 0.23139(7) 0.95302(4) 0.0247(3) Uani 1 1 d . . . . .
Fe1 Fe 0.33242(8) 0.23656(8) 0.60517(4) 0.0280(3) Uani 1 1 d . . . . .
P3 P 0.86461(15) 0.18277(12) 0.92936(6) 0.0248(4) Uani 1 1 d . . . . .
P4 P 0.80014(16) 0.36338(13) 0.96111(6) 0.0284(4) Uani 1 1 d . . . . .
P1 P 0.39257(15) 0.10737(14) 0.57431(7) 0.0296(4) Uani 1 1 d . . . . .
P2 P 0.48329(15) 0.29418(14) 0.58622(6) 0.0289(4) Uani 1 1 d . . . . .
Cl1 Cl -0.1324(2) 0.2405(2) 0.46993(10) 0.0683(8) Uani 1 1 d . . . . .
Cl2 Cl -0.0425(3) 0.1120(2) 0.40869(10) 0.0681(8) Uani 1 1 d . . . . .
F10 F 0.4305(4) 0.1135(3) 1.11802(17) 0.0413(11) Uani 1 1 d . . . . .
F12 F 0.5701(4) 0.1061(4) 1.0802(2) 0.0519(14) Uani 1 1 d . . . . .
F9 F 0.4315(5) 0.1900(4) 1.0544(2) 0.0536(14) Uani 1 1 d . . . . .
F15 F 1.1556(5) 0.2718(4) 0.86004(19) 0.0580(15) Uani 1 1 d . . . . .
F14 F 1.1516(5) 0.2809(4) 0.78093(18) 0.0553(15) Uani 1 1 d . . . . .
N1 N 0.4676(5) 0.2340(4) 0.7073(2) 0.0233(12) Uani 1 1 d . . . . .
O4 O 0.9162(5) 0.4975(4) 0.7688(2) 0.0387(13) Uani 1 1 d . . . . .
O3 O 0.8502(5) -0.0214(4) 0.6931(2) 0.0421(15) Uani 1 1 d . . . . .
N2 N 0.6168(5) 0.2347(4) 0.8458(2) 0.0252(13) Uani 1 1 d . . . . .
F11 F 0.5448(5) 0.2310(3) 1.1250(2) 0.0520(13) Uani 1 1 d . . . . .
N3 N 0.4518(5) 0.3355(4) 0.7967(2) 0.0300(14) Uani 1 1 d . . . . .
N5 N 0.6477(5) 0.1409(4) 0.7533(2) 0.0236(12) Uani 1 1 d . . . . .
O1 O 0.2716(5) 0.5373(4) 0.8403(2) 0.0474(16) Uani 1 1 d . . . . .
F16 F 1.0146(5) 0.3270(5) 0.8147(2) 0.075(2) Uani 1 1 d . . . . .
O2 O 0.2161(5) -0.0561(4) 0.7938(2) 0.0467(15) Uani 1 1 d . . . . .
N6 N 0.6590(5) 0.3303(4) 0.7689(2) 0.0239(13) Uani 1 1 d . . . . .
F13 F 1.0453(6) 0.1831(5) 0.8047(3) 0.0730(18) Uani 1 1 d . . . . .
C2 C 0.6523(5) 0.2355(4) 0.8859(2) 0.0197(14) Uani 1 1 d . . . . .
C58 C 0.9860(6) 0.1209(5) 1.0089(3) 0.0326(17) Uani 1 1 d . . . . .
H58 H 0.921935 0.090135 1.010233 0.039 Uiso 1 1 calc R . . . .
N4 N 0.4383(5) 0.1368(4) 0.7842(2) 0.0262(13) Uani 1 1 d . . . . .
C1 C 0.4172(5) 0.2325(5) 0.6688(2) 0.0224(14) Uani 1 1 d . . . . .
F5 F -0.1934(6) 0.2825(7) 0.5751(3) 0.103(3) Uani 1 1 d . . . . .
C51 C 0.8569(7) 0.0824(5) 0.8879(3) 0.0323(17) Uani 1 1 d . . . . .
C87 C 0.7516(6) 0.1488(5) 0.7699(2) 0.0238(15) Uani 1 1 d . . . . .
H87 H 0.777381 0.192313 0.796155 0.029 Uiso 1 1 calc R . . . .
C88 C 0.8255(6) 0.0980(5) 0.7517(2) 0.0249(15) Uani 1 1 d . . . . .
H88 H 0.899564 0.107883 0.764308 0.030 Uiso 1 1 calc R . . . .
C81 C 0.4691(6) 0.0596(5) 0.7983(2) 0.0276(16) Uani 1 1 d . . . . .
H81 H 0.543413 0.051436 0.805969 0.033 Uiso 1 1 calc R . . . .
C21 C 0.3269(7) 0.0565(6) 0.5142(3) 0.039(2) Uani 1 1 d . . . . .
C91 C 0.6113(6) 0.0743(5) 0.7177(2) 0.0271(16) Uani 1 1 d . . . . .
H91 H 0.536765 0.064801 0.706261 0.032 Uiso 1 1 calc R . . . .
C82 C 0.4028(7) -0.0080(5) 0.8026(3) 0.0310(17) Uani 1 1 d . . . . .
H82 H 0.430023 -0.061283 0.812422 0.037 Uiso 1 1 calc R . . . .
C90 C 0.6792(6) 0.0210(5) 0.6981(3) 0.0273(15) Uani 1 1 d . . . . .
H90 H 0.651635 -0.024191 0.673047 0.033 Uiso 1 1 calc R . . . .
C56 C 0.7625(7) 0.0345(5) 0.8707(3) 0.0319(17) Uani 1 1 d . . . . .
H56 H 0.699180 0.053758 0.880335 0.038 Uiso 1 1 calc R . . . .
C49 C 0.8998(6) 0.2676(5) 0.8954(3) 0.0319(17) Uani 1 1 d . . . . .
H49A H 0.968071 0.255312 0.885359 0.038 Uiso 1 1 calc R . . . .
H49B H 0.844142 0.269808 0.866161 0.038 Uiso 1 1 calc R . . . .
C57 C 0.9870(6) 0.1709(5) 0.9725(3) 0.0310(17) Uani 1 1 d . . . . .
C6 C 0.2274(6) 0.3412(6) 0.5902(3) 0.0330(18) Uani 1 1 d . . . . .
C97 C 0.6927(6) 0.3967(5) 0.8038(2) 0.0285(16) Uani 1 1 d . . . . .
H97 H 0.656633 0.404286 0.829919 0.034 Uiso 1 1 calc R . . . .
C25 C 0.2720(8) 0.0662(7) 0.4297(3) 0.050(3) Uani 1 1 d . . . . .
H25 H 0.270757 0.097548 0.402759 0.060 Uiso 1 1 calc R . . . .
C89 C 0.7881(6) 0.0327(5) 0.7148(3) 0.0301(17) Uani 1 1 d . . . . .
C22 C 0.2746(7) -0.0243(6) 0.5080(3) 0.039(2) Uani 1 1 d . . . . .
H22 H 0.275758 -0.055674 0.534890 0.047 Uiso 1 1 calc R . . . .
C13 C 0.5317(6) 0.1256(6) 0.5680(3) 0.0344(18) Uani 1 1 d . . . . .
H13A H 0.574403 0.076428 0.579127 0.041 Uiso 1 1 calc R . . . .
H13B H 0.534040 0.128073 0.533659 0.041 Uiso 1 1 calc R . . . .
C94 C 0.7985(6) 0.3741(5) 0.7301(3) 0.0309(17) Uani 1 1 d . . . . .
H94 H 0.833552 0.364715 0.703642 0.037 Uiso 1 1 calc R . . . .
C93 C 0.7124(6) 0.3206(5) 0.7323(2) 0.0256(15) Uani 1 1 d . . . . .
H93 H 0.689497 0.274857 0.706912 0.031 Uiso 1 1 calc R . . . .
C14 C 0.5781(6) 0.2094(5) 0.5970(3) 0.0314(17) Uani 1 1 d . . . . .
H14A H 0.645391 0.226181 0.587687 0.038 Uiso 1 1 calc R . . . .
H14B H 0.593742 0.201852 0.631665 0.038 Uiso 1 1 calc R . . . .
C39 C 0.6717(6) 0.1235(5) 0.9892(3) 0.0286(16) Uani 1 1 d . . . . .
C41 C 0.5631(6) 0.2393(6) 0.9784(3) 0.0326(17) Uani 1 1 d . . . . .
C77 C 0.3307(7) 0.4738(6) 0.8236(3) 0.0361(19) Uani 1 1 d . . . . .
C50 C 0.9099(7) 0.3556(5) 0.9278(3) 0.0343(18) Uani 1 1 d . . . . .
H50A H 0.907541 0.404226 0.907705 0.041 Uiso 1 1 calc R . . . .
H50B H 0.978957 0.360597 0.950764 0.041 Uiso 1 1 calc R . . . .
C28 C 0.4981(7) 0.4390(6) 0.6571(3) 0.0370(19) Uani 1 1 d . . . . .
H28 H 0.431629 0.417871 0.662282 0.044 Uiso 1 1 calc R . . . .
C44 C 0.7011(7) 0.0307(6) 0.9872(3) 0.0390(19) Uani 1 1 d . . . . .
H44A H 0.682496 0.003025 0.953873 0.058 Uiso 1 1 calc GR . . . .
H44B H 0.662435 0.000070 1.007294 0.058 Uiso 1 1 calc GR . . . .
H44C H 0.777855 0.027910 0.999138 0.058 Uiso 1 1 calc GR . . . .
C96 C 0.7770(7) 0.4547(5) 0.8039(3) 0.0309(17) Uani 1 1 d . . . . .
H96 H 0.796027 0.502222 0.828533 0.037 Uiso 1 1 calc R . . . .
C76 C 0.3381(7) 0.3993(6) 0.8473(3) 0.043(2) Uani 1 1 d . . . . .
H76 H 0.301516 0.394566 0.872849 0.052 Uiso 1 1 calc R . . . .
C75 C 0.3988(7) 0.3328(6) 0.8332(3) 0.0374(19) Uani 1 1 d . . . . .
H75 H 0.403877 0.282540 0.849824 0.045 Uiso 1 1 calc R . . . .
C68 C 0.8387(9) 0.4909(7) 1.0430(3) 0.051(3) Uani 1 1 d . . . . .
H68 H 0.788526 0.525163 1.024989 0.062 Uiso 1 1 calc R . . . .
C78 C 0.3830(7) 0.4782(5) 0.7855(3) 0.0337(18) Uani 1 1 d . . . . .
H78 H 0.378135 0.527363 0.768045 0.040 Uiso 1 1 calc R . . . .
C5 C 0.1985(6) 0.2703(5) 0.5532(3) 0.0327(17) Uani 1 1 d . . . . .
C59 C 1.0767(8) 0.1137(6) 1.0442(3) 0.044(2) Uani 1 1 d . . . . .
H59 H 1.073944 0.079470 1.069678 0.053 Uiso 1 1 calc R . . . .
F2 F -0.1878(10) 0.4084(7) 0.3099(3) 0.130(4) Uani 1 1 d . . . . .
C84 C 0.2582(7) 0.0852(6) 0.7794(3) 0.042(2) Uani 1 1 d . . . . .
H84 H 0.184700 0.096796 0.774180 0.050 Uiso 1 1 calc R . . . .
C69 C 0.7261(7) 0.4539(5) 0.9375(3) 0.0322(17) Uani 1 1 d . . . . .
C48 C 0.7983(7) 0.1887(7) 1.0689(3) 0.046(2) Uani 1 1 d . . . . .
H48A H 0.835038 0.134008 1.065329 0.068 Uiso 1 1 calc R . . . .
H48B H 0.849780 0.238224 1.073380 0.068 Uiso 1 1 calc R . . . .
H48C H 0.764650 0.190161 1.096979 0.068 Uiso 1 1 calc R . . . .
C15 C 0.3938(7) 0.0171(6) 0.6109(3) 0.0344(18) Uani 1 1 d . . . . .
C74 C 0.6164(7) 0.4491(5) 0.9263(3) 0.0349(18) Uani 1 1 d . . . . .
H74 H 0.578959 0.396477 0.928706 0.042 Uiso 1 1 calc R . . . .
C85 C 0.3321(7) 0.1474(6) 0.7747(3) 0.039(2) Uani 1 1 d . . . . .
H85 H 0.307385 0.200987 0.764132 0.047 Uiso 1 1 calc R . . . .
C27 C 0.5460(7) 0.3918(6) 0.6230(3) 0.0373(19) Uani 1 1 d . . . . .
C29 C 0.5441(9) 0.5149(7) 0.6833(3) 0.048(2) Uani 1 1 d . . . . .
H29 H 0.508577 0.547612 0.705188 0.058 Uiso 1 1 calc R . . . .
C95 C 0.8335(7) 0.4409(5) 0.7661(3) 0.0312(17) Uani 1 1 d . . . . .
C31 C 0.6933(8) 0.4985(7) 0.6436(3) 0.050(2) Uani 1 1 d . . . . .
H31 H 0.759903 0.519981 0.638803 0.060 Uiso 1 1 calc R . . . .
C42 C 0.6467(6) 0.2646(5) 1.0176(3) 0.0314(17) Uani 1 1 d . U . . .
C33 C 0.4926(7) 0.3198(5) 0.5262(3) 0.0331(17) Uani 1 1 d . . . . .
C43 C 0.7142(6) 0.1942(5) 1.0243(2) 0.0308(17) Uani 1 1 d . . . . .
C24 C 0.2181(8) -0.0158(8) 0.4234(3) 0.052(3) Uani 1 1 d . . . . .
H24 H 0.180923 -0.039770 0.392371 0.062 Uiso 1 1 calc R . . . .
B1 B -0.2605(8) 0.3457(5) 0.3158(3) 0.0272(18) Uani 1 1 d . . . . .
C23 C 0.2193(7) -0.0609(7) 0.4620(3) 0.048(2) Uani 1 1 d . . . . .
H23 H 0.183213 -0.116510 0.457939 0.058 Uiso 1 1 calc R . . . .
C7 C 0.2129(7) 0.3093(7) 0.6344(3) 0.041(2) Uani 1 1 d . . . . .
C98 C 0.9873(8) 0.4732(7) 0.7365(3) 0.048(2) Uani 1 1 d . . . . .
H98A H 0.953484 0.482684 0.703681 0.071 Uiso 1 1 calc GR . . . .
H98B H 1.002827 0.411394 0.737362 0.071 Uiso 1 1 calc GR . . . .
H98C H 1.053621 0.508950 0.746554 0.071 Uiso 1 1 calc GR . . . .
C4 C 0.1662(6) 0.1982(6) 0.5748(3) 0.038(2) Uani 1 1 d . . . . .
C16 C 0.3324(7) 0.0183(6) 0.6450(3) 0.041(2) Uani 1 1 d . . . . .
H16 H 0.294083 0.068597 0.651921 0.049 Uiso 1 1 calc R . . . .
C55 C 0.7593(8) -0.0415(6) 0.8394(3) 0.040(2) Uani 1 1 d . . . . .
H55 H 0.694374 -0.075082 0.828326 0.048 Uiso 1 1 calc R . . . .
C47 C 0.6519(8) 0.3450(6) 1.0526(3) 0.046(2) Uani 1 1 d . . . . .
H47A H 0.724822 0.355661 1.071091 0.070 Uiso 1 1 calc GR . . . .
H47B H 0.603507 0.337020 1.074522 0.070 Uiso 1 1 calc GR . . . .
H47C H 0.630973 0.395000 1.035033 0.070 Uiso 1 1 calc GR . . . .
C10 C 0.1792(7) 0.2743(6) 0.5007(3) 0.041(2) Uani 1 1 d . . . . .
H10A H 0.215997 0.326530 0.494152 0.062 Uiso 1 1 calc GR . . . .
H10B H 0.102623 0.276708 0.488243 0.062 Uiso 1 1 calc GR . . . .
H10C H 0.206168 0.222170 0.484943 0.062 Uiso 1 1 calc GR . . . .
C73 C 0.5598(8) 0.5212(6) 0.9115(3) 0.044(2) Uani 1 1 d . . . . .
H73 H 0.484253 0.518315 0.904216 0.053 Uiso 1 1 calc R . . . .
C40 C 0.5757(6) 0.1525(5) 0.9595(3) 0.0305(17) Uani 1 1 d . . . . .
C62 C 1.0854(7) 0.2135(7) 0.9696(3) 0.045(2) Uani 1 1 d . . . . .
H62 H 1.088934 0.247710 0.944193 0.054 Uiso 1 1 calc R . . . .
C26 C 0.3275(7) 0.1023(7) 0.4751(3) 0.043(2) Uani 1 1 d . . . . .
H26 H 0.365049 0.157277 0.479099 0.051 Uiso 1 1 calc R . . . .
C79 C 0.4426(6) 0.4079(5) 0.7742(3) 0.0307(17) Uani 1 1 d . . . . .
H79 H 0.479614 0.411027 0.748667 0.037 Uiso 1 1 calc R . . . .
F3 F -0.2166(9) 0.2652(6) 0.3047(3) 0.109(3) Uani 1 1 d . . . . .
C83 C 0.2933(7) 0.0040(6) 0.7920(3) 0.0381(19) Uani 1 1 d . . . . .
C63 C 0.8669(7) 0.4098(6) 1.0216(3) 0.0361(19) Uani 1 1 d . . . . .
C20 C 0.4530(7) -0.0559(6) 0.6017(3) 0.0402(19) Uani 1 1 d . . . . .
H20 H 0.494902 -0.057413 0.577700 0.048 Uiso 1 1 calc R . . . .
C80 C 0.2583(8) 0.6127(6) 0.8155(3) 0.044(2) Uani 1 1 d . . . . .
H80A H 0.238613 0.594756 0.780744 0.067 Uiso 1 1 calc GR . . . .
H80B H 0.325102 0.648104 0.822701 0.067 Uiso 1 1 calc GR . . . .
H80C H 0.201947 0.647260 0.825924 0.067 Uiso 1 1 calc GR . . . .
C38 C 0.5713(7) 0.2900(7) 0.5023(3) 0.043(2) Uani 1 1 d . . . . .
H38 H 0.619676 0.249668 0.516111 0.052 Uiso 1 1 calc R . . . .
C11 C 0.2452(8) 0.4364(6) 0.5846(3) 0.047(2) Uani 1 1 d . . . . .
H11A H 0.264381 0.470283 0.616415 0.071 Uiso 1 1 calc R . . . .
H11B H 0.302859 0.442550 0.567021 0.071 Uiso 1 1 calc R . . . .
H11C H 0.179749 0.458064 0.566590 0.071 Uiso 1 1 calc R . . . .
F7 F -0.0625(9) 0.3353(10) 0.6411(4) 0.196(8) Uani 1 1 d . . . . .
C54 C 0.8522(8) -0.0686(6) 0.8241(3) 0.045(2) Uani 1 1 d . . . . .
H54 H 0.850499 -0.120283 0.802451 0.054 Uiso 1 1 calc R . . . .
C52 C 0.9502(7) 0.0560(6) 0.8730(3) 0.0361(18) Uani 1 1 d . . . . .
H52 H 1.015579 0.088801 0.884301 0.043 Uiso 1 1 calc R . . . .
C67 C 0.8848(9) 0.5196(8) 1.0900(3) 0.055(3) Uani 1 1 d . . . . .
H67 H 0.867986 0.574509 1.104574 0.066 Uiso 1 1 calc R . . . .
C32 C 0.6452(7) 0.4224(6) 0.6168(3) 0.0358(19) Uani 1 1 d . . . . .
H32 H 0.679862 0.390988 0.594207 0.043 Uiso 1 1 calc R . . . .
C70 C 0.7791(8) 0.5298(6) 0.9327(3) 0.042(2) Uani 1 1 d . . . . .
H70 H 0.854676 0.532852 0.940319 0.050 Uiso 1 1 calc R . . . .
C3 C 0.1767(6) 0.2211(7) 0.6243(3) 0.040(2) Uani 1 1 d . . . . .
F4 F -0.2712(13) 0.3454(6) 0.3611(3) 0.158(6) Uani 1 1 d . . . . .
C46 C 0.4633(7) 0.2894(7) 0.9653(3) 0.046(2) Uani 1 1 d . . . . .
H46A H 0.482116 0.352102 0.969578 0.069 Uiso 1 1 calc GR . . . .
H46B H 0.413883 0.277390 0.986201 0.069 Uiso 1 1 calc GR . . . .
H46C H 0.429457 0.271180 0.931659 0.069 Uiso 1 1 calc GR . . . .
F6 F -0.1631(10) 0.2262(6) 0.6438(4) 0.153(6) Uani 1 1 d . . . . .
C8 C 0.1407(8) 0.1683(8) 0.6604(4) 0.058(3) Uani 1 1 d . . . . .
H8A H 0.125965 0.107405 0.646133 0.087 Uiso 1 1 calc GR . . . .
H8B H 0.075878 0.192264 0.668944 0.087 Uiso 1 1 calc GR . . . .
H8C H 0.196801 0.171097 0.689308 0.087 Uiso 1 1 calc GR . . . .
C19 C 0.4498(9) -0.1258(7) 0.6280(4) 0.058(3) Uani 1 1 d . . . . .
H19 H 0.491706 -0.174629 0.622654 0.069 Uiso 1 1 calc R . . . .
C72 C 0.6161(9) 0.5965(6) 0.9075(4) 0.052(3) Uani 1 1 d . . . . .
H72 H 0.578354 0.645965 0.897867 0.063 Uiso 1 1 calc R . . . .
C60 C 1.1706(7) 0.1572(6) 1.0415(3) 0.041(2) Uani 1 1 d . . . . .
H60 H 1.232142 0.154207 1.065912 0.049 Uiso 1 1 calc R . . . .
C66 C 0.9573(9) 0.4666(8) 1.1163(4) 0.058(3) Uani 1 1 d . . . . .
H66 H 0.986911 0.485172 1.149197 0.069 Uiso 1 1 calc R . . . .
C61 C 1.1757(7) 0.2042(6) 1.0042(3) 0.043(2) Uani 1 1 d . . . . .
H61 H 1.241708 0.230819 1.001875 0.052 Uiso 1 1 calc R . . . .
C64 C 0.9405(8) 0.3621(7) 1.0479(3) 0.046(2) Uani 1 1 d . . . . .
H64 H 0.961226 0.308751 1.033024 0.055 Uiso 1 1 calc R . . . .
C9 C 0.1110(7) 0.1138(7) 0.5480(4) 0.049(2) Uani 1 1 d . . . . .
H9A H 0.129597 0.103798 0.516166 0.073 Uiso 1 1 calc GR . . . .
H9B H 0.033771 0.118118 0.544247 0.073 Uiso 1 1 calc GR . . . .
H9C H 0.134024 0.065050 0.566225 0.073 Uiso 1 1 calc GR . . . .
C53 C 0.9438(8) -0.0207(6) 0.8406(3) 0.041(2) Uani 1 1 d . . . . .
H53 H 1.006248 -0.039239 0.829926 0.049 Uiso 1 1 calc R . . . .
C37 C 0.5813(8) 0.3179(7) 0.4586(3) 0.050(2) Uani 1 1 d . . . . .
H37 H 0.636418 0.297116 0.442944 0.060 Uiso 1 1 calc R . . . .
C45 C 0.4978(7) 0.0985(7) 0.9222(3) 0.043(2) Uani 1 1 d . . . . .
H45A H 0.465735 0.134454 0.897431 0.064 Uiso 1 1 calc GR . . . .
H45B H 0.442081 0.074779 0.936894 0.064 Uiso 1 1 calc GR . . . .
H45C H 0.533817 0.050419 0.907585 0.064 Uiso 1 1 calc GR . . . .
C17 C 0.3259(8) -0.0544(7) 0.6700(3) 0.051(2) Uani 1 1 d . . . . .
H17 H 0.279938 -0.054658 0.692371 0.061 Uiso 1 1 calc R . . . .
C18 C 0.3859(9) -0.1252(7) 0.6621(3) 0.054(3) Uani 1 1 d . . . . .
H18 H 0.383773 -0.173563 0.679800 0.065 Uiso 1 1 calc R . . . .
C86 C 0.2530(9) -0.1417(7) 0.8032(4) 0.059(3) Uani 1 1 d . . . . .
H86A H 0.281567 -0.168404 0.775891 0.089 Uiso 1 1 calc GR . . . .
H86B H 0.193528 -0.178490 0.807869 0.089 Uiso 1 1 calc GR . . . .
H86C H 0.308962 -0.135975 0.832365 0.089 Uiso 1 1 calc GR . . . .
C30 C 0.6438(9) 0.5429(6) 0.6773(3) 0.048(2) Uani 1 1 d . . . . .
H30 H 0.678436 0.593359 0.696643 0.057 Uiso 1 1 calc R . . . .
C71 C 0.7270(9) 0.6016(6) 0.9175(4) 0.053(3) Uani 1 1 d . . . . .
H71 H 0.765280 0.652938 0.913800 0.064 Uiso 1 1 calc R . . . .
F1 F -0.3510(8) 0.3441(9) 0.2808(5) 0.143(5) Uani 1 1 d . . . . .
B4 B 1.0900(8) 0.2664(7) 0.8134(4) 0.044(2) Uani 1 1 d . . . . .
B3 B 0.4946(9) 0.1596(7) 1.0945(3) 0.039(2) Uani 1 1 d . . . . .
C35 C 0.4329(10) 0.4061(9) 0.4611(4) 0.067(3) Uani 1 1 d . . . . .
H35 H 0.383910 0.445461 0.446764 0.081 Uiso 1 1 calc R . . . .
C99 C -0.1109(10) 0.2098(8) 0.4117(4) 0.064(3) Uani 1 1 d . . . . .
H99A H -0.068855 0.256875 0.402010 0.077 Uiso 1 1 calc R . . . .
H99B H -0.180156 0.201868 0.388826 0.077 Uiso 1 1 calc R . . . .
C65 C 0.9854(8) 0.3894(8) 1.0954(3) 0.054(3) Uani 1 1 d . . . . .
H65 H 1.035263 0.354735 1.113229 0.064 Uiso 1 1 calc R . . . .
C92 C 0.9622(7) -0.0026(9) 0.7066(3) 0.060(3) Uani 1 1 d . . . . .
H92A H 0.999316 -0.045682 0.688827 0.090 Uiso 1 1 calc R . . . .
H92B H 0.978641 0.055953 0.699114 0.090 Uiso 1 1 calc R . . . .
H92C H 0.985425 -0.005241 0.741261 0.090 Uiso 1 1 calc R . . . .
C34 C 0.4251(9) 0.3799(7) 0.5052(3) 0.055(3) Uani 1 1 d . . . . .
H34 H 0.372328 0.403623 0.521414 0.066 Uiso 1 1 calc R . . . .
C36 C 0.5116(9) 0.3752(7) 0.4383(3) 0.057(3) Uani 1 1 d . . . . .
H36 H 0.517481 0.393673 0.408212 0.069 Uiso 1 1 calc R . . . .
C12 C 0.2212(7) 0.3651(8) 0.6818(3) 0.049(3) Uani 1 1 d . . . . .
H12A H 0.259614 0.334269 0.707668 0.074 Uiso 1 1 calc GR . . . .
H12B H 0.149729 0.376988 0.687403 0.074 Uiso 1 1 calc GR . . . .
H12C H 0.259877 0.420268 0.681084 0.074 Uiso 1 1 calc GR . . . .
B2 B -0.1113(16) 0.2830(15) 0.6106(8) 0.097(5) Uani 1 1 d . U . . .
F8 F -0.0501(7) 0.2140(11) 0.5965(5) 0.211(7) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0140 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3280 0.5430 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0580 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2670 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0240 0.0130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0390 0.0240 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2540 0.3330 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5950 '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
N1 Ru1 N3 89.1(2) . . ?
N1 Ru1 N5 89.9(2) . . ?
N1 Ru1 N6 92.8(2) . . ?
N1 Ru1 N4 88.5(2) . . ?
N2 Ru1 N1 176.8(2) . . ?
N2 Ru1 N3 89.2(2) . . ?
N2 Ru1 N5 92.0(2) . . ?
N2 Ru1 N6 89.9(2) . . ?
N2 Ru1 N4 88.9(2) . . ?
N3 Ru1 N5 175.7(2) . . ?
N3 Ru1 N6 88.4(2) . . ?
N3 Ru1 N4 93.4(2) . . ?
N6 Ru1 N5 87.4(2) . . ?
N4 Ru1 N5 90.8(2) . . ?
N4 Ru1 N6 177.8(2) . . ?
P4 Fe2 P3 82.19(8) . . ?
C2 Fe2 P3 87.15(19) . . ?
C2 Fe2 P4 93.2(2) . . ?
C2 Fe2 C39 120.8(3) . . ?
C2 Fe2 C41 97.1(3) . . ?
C2 Fe2 C42 131.7(3) . . ?
C2 Fe2 C43 155.2(3) . . ?
C2 Fe2 C40 90.2(3) . . ?
C39 Fe2 P3 100.3(2) . . ?
C39 Fe2 P4 145.9(2) . . ?
C39 Fe2 C41 64.3(3) . . ?
C39 Fe2 C42 63.7(3) . . ?
C39 Fe2 C43 38.2(3) . . ?
C41 Fe2 P3 164.0(2) . . ?
C41 Fe2 P4 112.8(2) . . ?
C41 Fe2 C42 37.6(3) . . ?
C41 Fe2 C43 63.6(3) . . ?
C42 Fe2 P3 141.1(2) . . ?
C42 Fe2 P4 93.0(2) . . ?
C43 Fe2 P3 107.4(2) . . ?
C43 Fe2 P4 108.3(2) . . ?
C43 Fe2 C42 37.8(3) . . ?
C40 Fe2 P3 126.9(2) . . ?
C40 Fe2 P4 150.8(2) . . ?
C40 Fe2 C39 39.6(3) . . ?
C40 Fe2 C41 38.1(3) . . ?
C40 Fe2 C42 63.9(3) . . ?
C40 Fe2 C43 65.0(3) . . ?
P2 Fe1 P1 82.93(8) . . ?
C1 Fe1 P1 93.6(2) . . ?
C1 Fe1 P2 86.2(2) . . ?
C1 Fe1 C6 120.9(3) . . ?
C1 Fe1 C5 155.8(3) . . ?
C1 Fe1 C7 91.4(3) . . ?
C1 Fe1 C4 131.4(3) . . ?
C1 Fe1 C3 97.0(3) . . ?
C6 Fe1 P1 145.4(2) . . ?
C6 Fe1 P2 99.6(2) . . ?
C6 Fe1 C5 38.6(3) . . ?
C6 Fe1 C7 39.2(3) . . ?
C6 Fe1 C4 63.9(3) . . ?
C6 Fe1 C3 64.8(3) . . ?
C5 Fe1 P1 107.5(2) . . ?
C5 Fe1 P2 107.6(2) . . ?
C5 Fe1 C7 64.4(3) . . ?
C5 Fe1 C4 38.3(3) . . ?
C5 Fe1 C3 64.3(3) . . ?
C7 Fe1 P1 150.7(3) . . ?
C7 Fe1 P2 126.2(3) . . ?
C7 Fe1 C4 62.6(3) . . ?
C7 Fe1 C3 37.8(4) . . ?
C4 Fe1 P1 93.1(2) . . ?
C4 Fe1 P2 142.4(2) . . ?
C4 Fe1 C3 37.3(3) . . ?
C3 Fe1 P1 112.9(3) . . ?
C3 Fe1 P2 163.4(3) . . ?
C51 P3 Fe2 119.1(3) . . ?
C49 P3 Fe2 103.2(3) . . ?
C49 P3 C51 104.3(3) . . ?
C49 P3 C57 103.6(4) . . ?
C57 P3 Fe2 122.2(2) . . ?
C57 P3 C51 102.1(4) . . ?
C50 P4 Fe2 110.1(3) . . ?
C69 P4 Fe2 117.7(3) . . ?
C69 P4 C50 103.0(4) . . ?
C69 P4 C63 103.3(4) . . ?
C63 P4 Fe2 117.8(3) . . ?
C63 P4 C50 103.0(4) . . ?
C21 P1 Fe1 119.1(3) . . ?
C21 P1 C13 103.1(4) . . ?
C13 P1 Fe1 108.8(3) . . ?
C15 P1 Fe1 115.8(3) . . ?
C15 P1 C21 102.6(4) . . ?
C15 P1 C13 105.9(4) . . ?
C14 P2 Fe1 103.3(3) . . ?
C14 P2 C33 103.4(4) . . ?
C27 P2 Fe1 117.5(3) . . ?
C27 P2 C14 105.6(4) . . ?
C27 P2 C33 101.0(4) . . ?
C33 P2 Fe1 124.1(3) . . ?
C1 N1 Ru1 176.0(6) . . ?
C95 O4 C98 115.3(6) . . ?
C89 O3 C92 116.4(7) . . ?
C2 N2 Ru1 176.8(5) . . ?
C75 N3 Ru1 122.9(5) . . ?
C79 N3 Ru1 120.6(5) . . ?
C79 N3 C75 116.5(7) . . ?
C87 N5 Ru1 120.8(5) . . ?
C87 N5 C91 117.0(6) . . ?
C91 N5 Ru1 121.9(5) . . ?
C77 O1 C80 117.2(7) . . ?
C83 O2 C86 115.1(7) . . ?
C97 N6 Ru1 121.5(5) . . ?
C97 N6 C93 116.7(6) . . ?
C93 N6 Ru1 121.0(5) . . ?
N2 C2 Fe2 177.4(6) . . ?
C57 C58 C59 121.8(8) . . ?
C81 N4 Ru1 122.8(5) . . ?
C81 N4 C85 115.9(7) . . ?
C85 N4 Ru1 121.3(5) . . ?
N1 C1 Fe1 177.0(6) . . ?
C56 C51 P3 121.8(6) . . ?
C56 C51 C52 120.3(8) . . ?
C52 C51 P3 117.9(7) . . ?
N5 C87 C88 124.6(7) . . ?
C89 C88 C87 117.8(7) . . ?
N4 C81 C82 125.6(7) . . ?
C22 C21 P1 121.0(6) . . ?
C22 C21 C26 120.3(8) . . ?
C26 C21 P1 118.7(8) . . ?
N5 C91 C90 121.8(7) . . ?
C81 C82 C83 117.6(7) . . ?
C91 C90 C89 120.2(7) . . ?
C51 C56 C55 120.4(8) . . ?
C50 C49 P3 108.3(5) . . ?
C58 C57 P3 119.8(6) . . ?
C58 C57 C62 118.4(8) . . ?
C62 C57 P3 121.7(6) . . ?
C5 C6 Fe1 70.8(4) . . ?
C5 C6 C7 106.5(8) . . ?
C5 C6 C11 127.7(7) . . ?
C7 C6 Fe1 70.9(4) . . ?
C7 C6 C11 124.5(8) . . ?
C11 C6 Fe1 133.6(6) . . ?
N6 C97 C96 123.9(6) . . ?
C26 C25 C24 120.8(9) . . ?
O3 C89 C88 124.6(7) . . ?
O3 C89 C90 116.8(7) . . ?
C88 C89 C90 118.5(6) . . ?
C21 C22 C23 120.7(9) . . ?
C14 C13 P1 110.1(5) . . ?
C95 C94 C93 119.9(7) . . ?
N6 C93 C94 123.1(7) . . ?
C13 C14 P2 109.0(5) . . ?
C44 C39 Fe2 133.3(5) . . ?
C43 C39 Fe2 71.3(4) . . ?
C43 C39 C44 128.3(7) . . ?
C43 C39 C40 107.5(7) . . ?
C40 C39 Fe2 70.0(4) . . ?
C40 C39 C44 123.0(8) . . ?
C42 C41 Fe2 71.7(4) . . ?
C42 C41 C40 109.3(7) . . ?
C42 C41 C46 124.9(8) . . ?
C40 C41 Fe2 70.4(4) . . ?
C40 C41 C46 124.6(8) . . ?
C46 C41 Fe2 134.0(5) . . ?
O1 C77 C76 115.8(7) . . ?
O1 C77 C78 125.1(8) . . ?
C78 C77 C76 119.2(7) . . ?
C49 C50 P4 110.0(6) . . ?
C29 C28 C27 121.9(9) . . ?
C97 C96 C95 117.9(7) . . ?
C75 C76 C77 119.2(7) . . ?
N3 C75 C76 123.0(8) . . ?
C67 C68 C63 119.3(11) . . ?
C79 C78 C77 117.2(7) . . ?
C6 C5 Fe1 70.6(4) . . ?
C6 C5 C10 127.0(8) . . ?
C4 C5 Fe1 71.9(4) . . ?
C4 C5 C6 107.3(7) . . ?
C4 C5 C10 124.1(8) . . ?
C10 C5 Fe1 133.9(6) . . ?
C60 C59 C58 118.9(8) . . ?
C85 C84 C83 118.7(8) . . ?
C74 C69 P4 120.8(6) . . ?
C70 C69 P4 120.2(7) . . ?
C70 C69 C74 118.9(8) . . ?
C16 C15 P1 120.3(7) . . ?
C16 C15 C20 120.0(8) . . ?
C20 C15 P1 119.6(6) . . ?
C69 C74 C73 120.5(8) . . ?
N4 C85 C84 123.5(8) . . ?
C28 C27 P2 122.4(7) . . ?
C28 C27 C32 118.3(9) . . ?
C32 C27 P2 119.3(6) . . ?
C28 C29 C30 118.6(9) . . ?
O4 C95 C94 126.3(7) . . ?
O4 C95 C96 115.3(7) . . ?
C94 C95 C96 118.4(7) . . ?
C30 C31 C32 119.6(9) . . ?
C41 C42 Fe2 70.6(4) . . ?
C41 C42 C43 108.7(7) . . ?
C41 C42 C47 125.6(8) . . ?
C43 C42 Fe2 70.6(4) . . ?
C43 C42 C47 124.6(8) . . ?
C47 C42 Fe2 134.0(5) . . ?
C38 C33 P2 123.6(6) . . ?
C38 C33 C34 117.2(7) . . ?
C34 C33 P2 118.8(6) . . ?
C39 C43 Fe2 70.5(4) . . ?
C39 C43 C48 125.8(8) . . ?
C48 C43 Fe2 135.9(6) . . ?
C42 C43 Fe2 71.6(4) . . ?
C42 C43 C39 108.1(7) . . ?
C42 C43 C48 124.2(8) . . ?
C23 C24 C25 119.9(9) . . ?
F2 B1 F3 105.6(9) . . ?
F4 B1 F2 113.6(10) . . ?
F4 B1 F3 104.1(7) . . ?
F4 B1 F1 118.3(11) . . ?
F1 B1 F2 110.5(8) . . ?
F1 B1 F3 103.2(9) . . ?
C24 C23 C22 119.5(10) . . ?
C6 C7 Fe1 70.0(4) . . ?
C6 C7 C12 124.8(9) . . ?
C3 C7 Fe1 72.0(5) . . ?
C3 C7 C6 109.0(7) . . ?
C3 C7 C12 125.7(8) . . ?
C12 C7 Fe1 130.1(6) . . ?
C5 C4 Fe1 69.8(5) . . ?
C5 C4 C9 125.6(8) . . ?
C3 C4 Fe1 71.6(5) . . ?
C3 C4 C5 110.0(9) . . ?
C3 C4 C9 123.7(8) . . ?
C9 C4 Fe1 133.0(6) . . ?
C15 C16 C17 120.2(9) . . ?
C56 C55 C54 119.8(9) . . ?
C72 C73 C74 118.7(9) . . ?
C39 C40 Fe2 70.3(4) . . ?
C39 C40 C45 127.0(8) . . ?
C41 C40 Fe2 71.5(4) . . ?
C41 C40 C39 106.4(7) . . ?
C41 C40 C45 125.9(8) . . ?
C45 C40 Fe2 130.1(5) . . ?
C61 C62 C57 119.3(8) . . ?
C21 C26 C25 118.9(10) . . ?
N3 C79 C78 124.8(7) . . ?
O2 C83 C82 125.7(8) . . ?
O2 C83 C84 115.8(8) . . ?
C82 C83 C84 118.5(8) . . ?
C68 C63 P4 121.5(8) . . ?
C64 C63 P4 118.9(7) . . ?
C64 C63 C68 119.5(8) . . ?
C19 C20 C15 119.5(9) . . ?
C33 C38 C37 121.5(8) . . ?
C53 C54 C55 119.3(9) . . ?
C51 C52 C53 117.8(8) . . ?
C68 C67 C66 119.3(10) . . ?
C31 C32 C27 120.3(8) . . ?
C71 C70 C69 122.6(10) . . ?
C7 C3 Fe1 70.2(5) . . ?
C7 C3 C8 124.4(9) . . ?
C4 C3 Fe1 71.1(5) . . ?
C4 C3 C7 107.2(8) . . ?
C4 C3 C8 127.8(10) . . ?
C8 C3 Fe1 131.0(6) . . ?
C20 C19 C18 120.5(10) . . ?
C73 C72 C71 121.4(9) . . ?
C61 C60 C59 120.7(8) . . ?
C65 C66 C67 121.1(10) . . ?
C60 C61 C62 120.6(9) . . ?
C63 C64 C65 121.6(10) . . ?
C54 C53 C52 122.3(8) . . ?
C36 C37 C38 119.6(9) . . ?
C18 C17 C16 119.9(10) . . ?
C17 C18 C19 119.8(9) . . ?
C31 C30 C29 121.1(10) . . ?
C70 C71 C72 117.8(9) . . ?
F14 B4 F15 109.1(8) . . ?
F14 B4 F13 111.3(8) . . ?
F16 B4 F15 107.9(8) . . ?
F16 B4 F14 111.6(9) . . ?
F16 B4 F13 111.4(9) . . ?
F13 B4 F15 105.2(8) . . ?
F10 B3 F9 109.3(8) . . ?
F12 B3 F10 109.7(8) . . ?
F12 B3 F9 110.0(7) . . ?
F12 B3 F11 109.5(8) . . ?
F11 B3 F10 109.9(7) . . ?
F11 B3 F9 108.4(8) . . ?
C36 C35 C34 119.8(10) . . ?
Cl1 C99 Cl2 111.3(6) . . ?
C66 C65 C64 119.1(11) . . ?
C35 C34 C33 121.5(9) . . ?
C37 C36 C35 120.2(9) . . ?
F5 B2 F6 98.5(15) . . ?
F5 B2 F8 105.2(15) . . ?
F7 B2 F5 137(2) . . ?
F7 B2 F6 98.5(17) . . ?
F7 B2 F8 113.4(18) . . ?
F8 B2 F6 92.4(17) . . ?
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 N1 2.021(6) . ?
Ru1 N2 2.019(6) . ?
Ru1 N3 2.092(6) . ?
Ru1 N5 2.105(6) . ?
Ru1 N6 2.096(6) . ?
Ru1 N4 2.092(6) . ?
Fe2 P3 2.312(2) . ?
Fe2 P4 2.277(2) . ?
Fe2 C2 1.926(7) . ?
Fe2 C39 2.157(7) . ?
Fe2 C41 2.168(7) . ?
Fe2 C42 2.182(7) . ?
Fe2 C43 2.168(7) . ?
Fe2 C40 2.153(7) . ?
Fe1 P1 2.299(2) . ?
Fe1 P2 2.296(2) . ?
Fe1 C1 1.934(7) . ?
Fe1 C6 2.151(8) . ?
Fe1 C5 2.152(7) . ?
Fe1 C7 2.162(8) . ?
Fe1 C4 2.180(9) . ?
Fe1 C3 2.187(8) . ?
P3 C51 1.829(8) . ?
P3 C49 1.812(8) . ?
P3 C57 1.821(8) . ?
P4 C50 1.846(8) . ?
P4 C69 1.823(8) . ?
P4 C63 1.829(8) . ?
P1 C21 1.836(9) . ?
P1 C13 1.848(8) . ?
P1 C15 1.831(9) . ?
P2 C14 1.815(8) . ?
P2 C27 1.812(10) . ?
P2 C33 1.825(7) . ?
Cl1 C99 1.753(11) . ?
Cl2 C99 1.764(12) . ?
F10 B3 1.390(11) . ?
F12 B3 1.378(11) . ?
F9 B3 1.399(11) . ?
F15 B4 1.421(13) . ?
F14 B4 1.363(11) . ?
N1 C1 1.157(9) . ?
O4 C95 1.345(10) . ?
O4 C98 1.445(10) . ?
O3 C89 1.350(9) . ?
O3 C92 1.426(12) . ?
N2 C2 1.142(9) . ?
F11 B3 1.385(12) . ?
N3 C75 1.355(9) . ?
N3 C79 1.344(10) . ?
N5 C87 1.323(9) . ?
N5 C91 1.366(10) . ?
O1 C77 1.353(9) . ?
O1 C80 1.424(11) . ?
F16 B4 1.362(12) . ?
O2 C83 1.354(11) . ?
O2 C86 1.447(12) . ?
N6 C97 1.346(10) . ?
N6 C93 1.354(9) . ?
F13 B4 1.373(13) . ?
C58 C57 1.362(11) . ?
C58 C59 1.397(12) . ?
N4 C81 1.341(10) . ?
N4 C85 1.354(11) . ?
F5 B2 1.31(2) . ?
C51 C56 1.379(12) . ?
C51 C52 1.401(11) . ?
C87 C88 1.383(10) . ?
C88 C89 1.379(11) . ?
C81 C82 1.362(12) . ?
C21 C22 1.380(14) . ?
C21 C26 1.387(12) . ?
C91 C90 1.366(10) . ?
C82 C83 1.398(12) . ?
C90 C89 1.385(11) . ?
C56 C55 1.388(12) . ?
C49 C50 1.542(12) . ?
C57 C62 1.432(12) . ?
C6 C5 1.423(12) . ?
C6 C7 1.446(11) . ?
C6 C11 1.512(13) . ?
C97 C96 1.388(12) . ?
C25 C24 1.405(16) . ?
C25 C26 1.399(14) . ?
C22 C23 1.413(12) . ?
C13 C14 1.499(12) . ?
C94 C93 1.380(11) . ?
C94 C95 1.372(12) . ?
C39 C44 1.486(11) . ?
C39 C43 1.417(12) . ?
C39 C40 1.461(11) . ?
C41 C42 1.402(12) . ?
C41 C40 1.411(12) . ?
C41 C46 1.515(12) . ?
C77 C76 1.392(13) . ?
C77 C78 1.392(11) . ?
C28 C27 1.396(12) . ?
C28 C29 1.371(14) . ?
C96 C95 1.412(10) . ?
C76 C75 1.374(11) . ?
C68 C63 1.415(13) . ?
C68 C67 1.374(14) . ?
C78 C79 1.385(10) . ?
C5 C4 1.422(12) . ?
C5 C10 1.477(11) . ?
C59 C60 1.387(14) . ?
F2 B1 1.376(13) . ?
C84 C85 1.371(13) . ?
C84 C83 1.401(12) . ?
C69 C74 1.379(12) . ?
C69 C70 1.375(12) . ?
C48 C43 1.510(11) . ?
C15 C16 1.366(12) . ?
C15 C20 1.400(12) . ?
C74 C73 1.401(12) . ?
C27 C32 1.398(12) . ?
C29 C30 1.390(14) . ?
C31 C32 1.388(14) . ?
C31 C30 1.381(14) . ?
C42 C43 1.411(11) . ?
C42 C47 1.494(12) . ?
C33 C38 1.384(11) . ?
C33 C34 1.387(13) . ?
C24 C23 1.364(15) . ?
B1 F3 1.405(11) . ?
B1 F4 1.325(11) . ?
B1 F1 1.373(14) . ?
C7 C3 1.409(14) . ?
C7 C12 1.503(12) . ?
C4 C3 1.396(12) . ?
C4 C9 1.519(14) . ?
C16 C17 1.404(13) . ?
C55 C54 1.404(13) . ?
C73 C72 1.381(14) . ?
C40 C45 1.474(12) . ?
C62 C61 1.388(12) . ?
C63 C64 1.368(13) . ?
C20 C19 1.385(14) . ?
C38 C37 1.393(12) . ?
F7 B2 1.19(2) . ?
C54 C53 1.349(14) . ?
C52 C53 1.408(12) . ?
C67 C66 1.412(17) . ?
C70 C71 1.373(14) . ?
C3 C8 1.514(12) . ?
F6 B2 1.59(3) . ?
C19 C18 1.388(17) . ?
C72 C71 1.394(16) . ?
C60 C61 1.365(13) . ?
C66 C65 1.360(16) . ?
C64 C65 1.379(13) . ?
C37 C36 1.365(15) . ?
C17 C18 1.375(16) . ?
C35 C34 1.384(13) . ?
C35 C36 1.372(16) . ?
B2 F8 1.41(2) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 863.8 235.1 ?
2 0.227 0.066 0.904 45.0 0.0 ?
3 0.500 0.500 1.000 18.7 0.0 ?
4 0.773 -0.066 0.096 45.0 0.0 ?
