#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:55:03 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266089 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/70/7707021.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_7707021
loop_
_publ_author_name
'Xu, Qing-Dou'
'Zeng, Chen'
'Su, Shao-Dong'
'Yang, Yu-Ying'
'Hu, Sheng-Min'
'Li, Ting-Ya'
'Wu, Xin-Tao'
'Sheng, Tian-Lu'
_publ_section_title
;
 Tuning metal to metal charge transfer properties in cyanidometal-bridged
 complexes by changing the auxiliary ligand on the bridge.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6161
_journal_page_last               6169
_journal_paper_doi               10.1039/d1dt00157d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C94 H94 Fe2 N6 P4 Ru, 2(F6 P), 2(C H2 Cl2)'
_chemical_formula_sum            'C96 H98 Cl4 F12 Fe2 N6 P6 Ru'
_chemical_formula_weight         2104.19
_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     heavy
_audit_creation_date             2020-09-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-12 deposited with the CCDC.	2021-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                106.505(3)
_cell_angle_beta                 105.512(3)
_cell_angle_gamma                95.595(3)
_cell_formula_units_Z            1
_cell_length_a                   11.9194(5)
_cell_length_b                   14.9993(5)
_cell_length_c                   16.5490(5)
_cell_measurement_reflns_used    13762
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.9440
_cell_measurement_theta_min      2.0000
_cell_volume                     2684.81(18)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.991
_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   10.00    --  -28.00  45.00   0.00  360
  2  ω   -118.00  62.00   0.50   10.00    --  -28.00  45.00  90.00  360
  3  ω   -118.00  62.00   0.50   10.00    --  -28.00  45.00 180.00  360
  4  ω   -118.00  62.00   0.50   10.00    --  -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      -0.0050069000
_diffrn_orient_matrix_UB_12      -0.0452407000
_diffrn_orient_matrix_UB_13      0.0055693000
_diffrn_orient_matrix_UB_21      -0.0182135000
_diffrn_orient_matrix_UB_22      -0.0217834000
_diffrn_orient_matrix_UB_23      -0.0466511000
_diffrn_orient_matrix_UB_31      0.0599716000
_diffrn_orient_matrix_UB_32      -0.0005070000
_diffrn_orient_matrix_UB_33      0.0015405000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43294
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.271
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       Rodlike
_exptl_crystal_F_000             1078
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.305
_exptl_crystal_size_min          0.280
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         12216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1037P)²+4.6618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1960
_refine_ls_wR_factor_ref         0.2123
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8709
_reflns_number_total             12216
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00157d2.cif
_cod_data_source_block           xqd20200626-00
_cod_depositor_comments
'Adding full bibliography for 7707021--7707026.cif.'
_cod_original_cell_volume        2684.80(18)
_cod_database_code               7707021
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N P F Cl Ru Fe'
_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.
;
_reflns_odcompleteness_completeness 93.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     35.91
_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.a Secondary CH2 refined with riding coordinates:
 C46(H46a,H46b), C47(H47a,H47b), C48(H48a,H48b)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C4(H4), C26(H26), C14(H14), C6(H6), C18(H18), C16(H16), C23(H23),
 C34(H34), C35(H35), C11(H11), C8(H8), C12(H12), C28(H28), C32(H32), C17(H17),
 C20(H20), C3(H3), C2(H2), C13(H13), C30(H30), C19(H19), C10(H10), C25(H25),
 C31(H31), C29(H29), C24(H24), C7(H7)
2.c Idealised Me refined as rotating group:
 C42(H42a,H42b,H42c), C45(H45a,H45b,H45c), C41(H41a,H41b,H41c), C44(H44a,H44b,
 H44c), C43(H43a,H43b,H43c)
;
_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 1.726
_oxdiff_exptl_absorpt_empirical_full_min 0.619
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 0.5000 0.5000 0.5000 0.03797(15) Uani 1 2 d S T P . .
Fe1 Fe 0.69557(5) 0.84935(4) 0.60357(4) 0.03688(17) Uani 1 1 d . . . . .
P1 P 0.86864(10) 0.81048(8) 0.59800(8) 0.0418(3) Uani 1 1 d . . . . .
P2 P 0.76085(10) 0.84733(8) 0.74212(8) 0.0413(3) Uani 1 1 d . . . . .
N2 N 0.6593(3) 0.4556(3) 0.4951(3) 0.0471(9) Uani 1 1 d . . . . .
P3 P 1.14992(15) 0.62844(13) 0.84629(12) 0.0711(4) Uani 1 1 d . . . . .
N3 N 0.5735(4) 0.4935(3) 0.6262(3) 0.0495(9) Uani 1 1 d . . . . .
N1 N 0.6299(3) 0.7169(2) 0.5690(2) 0.0387(8) Uani 1 1 d . . . . .
C21 C 1.0092(4) 0.8952(3) 0.6526(3) 0.0485(11) Uani 1 1 d . . . . .
C15 C 0.8859(4) 0.7499(3) 0.4898(4) 0.0504(11) Uani 1 1 d . . . . .
C22 C 1.0143(5) 0.9900(4) 0.6771(4) 0.0615(14) Uani 1 1 d . . . . .
H22 H 0.9444 1.0130 0.6632 0.074 Uiso 1 1 calc R . . . .
C33 C 0.6583(5) 0.8005(4) 0.7923(3) 0.0535(12) Uani 1 1 d . . . . .
C36 C 0.6936(5) 0.9413(3) 0.5273(3) 0.0499(11) Uani 1 1 d . . . . .
C4 C 0.6905(5) 0.4163(4) 0.4228(4) 0.0578(13) Uani 1 1 d . . . . .
H4 H 0.6340 0.4007 0.3674 0.069 Uiso 1 1 calc R . . . .
C46 C 0.8894(4) 0.7247(3) 0.6577(4) 0.0488(11) Uani 1 1 d . . . . .
H46A H 0.8335 0.6659 0.6236 0.059 Uiso 1 1 calc R . . . .
H46B H 0.9690 0.7114 0.6664 0.059 Uiso 1 1 calc R . . . .
C26 C 0.9587(6) 0.9862(5) 0.8581(4) 0.0721(17) Uani 1 1 d . . . . .
H26 H 1.0042 0.9504 0.8290 0.087 Uiso 1 1 calc R . . . .
C5 C 0.7399(4) 0.4692(3) 0.5748(4) 0.0509(12) Uani 1 1 d . . . . .
C27 C 0.8383(4) 0.9554(3) 0.8340(3) 0.0499(11) Uani 1 1 d . . . . .
C14 C 0.8127(5) 0.6637(4) 0.4376(4) 0.0588(13) Uani 1 1 d . . . . .
H14 H 0.7577 0.6368 0.4587 0.071 Uiso 1 1 calc R . . . .
C9 C 0.6921(5) 0.4949(4) 0.6503(4) 0.0548(13) Uani 1 1 d . . . . .
C40 C 0.6816(4) 0.9909(3) 0.6099(3) 0.0455(10) Uani 1 1 d . . . . .
C1 C 0.5846(4) 0.6389(3) 0.5446(3) 0.0402(9) Uani 1 1 d . . . . .
C6 C 0.8536(5) 0.4528(4) 0.5825(5) 0.0716(17) Uani 1 1 d . . . . .
H6 H 0.9089 0.4657 0.6380 0.086 Uiso 1 1 calc R . . . .
C18 C 1.2206(6) 1.0238(5) 0.7454(5) 0.0796(19) Uani 1 1 d . . . . .
H18 H 1.2909 1.0668 0.7779 0.096 Uiso 1 1 calc R . . . .
C16 C 0.9647(6) 0.7896(4) 0.4565(4) 0.0643(15) Uani 1 1 d . . . . .
H16 H 1.0146 0.8473 0.4908 0.077 Uiso 1 1 calc R . . . .
C37 C 0.5984(5) 0.8625(4) 0.4832(4) 0.0538(12) Uani 1 1 d . . . . .
C23 C 1.1196(6) 1.0539(4) 0.7220(5) 0.0728(17) Uani 1 1 d . . . . .
H23 H 1.1196 1.1185 0.7359 0.087 Uiso 1 1 calc R . . . .
C34 C 0.5375(5) 0.7786(4) 0.7509(4) 0.0546(12) Uani 1 1 d . . . . .
H34 H 0.5067 0.7845 0.6951 0.066 Uiso 1 1 calc R . . . .
C38 C 0.5241(4) 0.8678(4) 0.5394(4) 0.0549(13) Uani 1 1 d . . . . .
C42 C 0.5747(7) 0.7940(5) 0.3940(4) 0.081(2) Uani 1 1 d . . . . .
H42A H 0.6456 0.7963 0.3770 0.122 Uiso 1 1 calc GR . . . .
H42B H 0.5134 0.8097 0.3524 0.122 Uiso 1 1 calc GR . . . .
H42C H 0.5497 0.7314 0.3945 0.122 Uiso 1 1 calc GR . . . .
C35 C 0.4617(6) 0.7477(5) 0.7924(4) 0.0720(17) Uani 1 1 d . . . . .
H35 H 0.3803 0.7322 0.7641 0.086 Uiso 1 1 calc R . . . .
C39 C 0.5738(4) 0.9449(3) 0.6152(4) 0.0499(11) Uani 1 1 d . . . . .
C45 C 0.7494(6) 1.0868(4) 0.6722(5) 0.0693(16) Uani 1 1 d . . . . .
H45A H 0.8042 1.0796 0.7232 0.104 Uiso 1 1 calc GR . . . .
H45B H 0.6950 1.1251 0.6906 0.104 Uiso 1 1 calc GR . . . .
H45C H 0.7922 1.1169 0.6425 0.104 Uiso 1 1 calc GR . . . .
C11 C 0.5187(6) 0.4960(4) 0.6879(4) 0.0639(14) Uani 1 1 d . . . . .
H11 H 0.4365 0.4876 0.6709 0.077 Uiso 1 1 calc R . . . .
C8 C 0.7582(6) 0.5121(5) 0.7375(5) 0.0787(19) Uani 1 1 d . . . . .
H8 H 0.8401 0.5171 0.7529 0.094 Uiso 1 1 calc R . . . .
C47 C 0.8696(5) 0.7657(4) 0.7466(4) 0.0570(13) Uani 1 1 d . . . . .
H47A H 0.9445 0.7999 0.7905 0.068 Uiso 1 1 calc R . . . .
H47B H 0.8406 0.7144 0.7650 0.068 Uiso 1 1 calc R . . . .
C12 C 0.8973(7) 0.6596(5) 0.3217(4) 0.0762(18) Uani 1 1 d . . . . .
H12 H 0.8999 0.6303 0.2647 0.091 Uiso 1 1 calc R . . . .
C28 C 0.7763(6) 1.0110(5) 0.8793(5) 0.083(2) Uani 1 1 d . . . . .
H28 H 0.6949 0.9915 0.8649 0.099 Uiso 1 1 calc R . . . .
C41 C 0.7812(6) 0.9714(5) 0.4840(4) 0.0697(16) Uani 1 1 d . . . . .
H41A H 0.8497 1.0131 0.5288 0.105 Uiso 1 1 calc GR . . . .
H41B H 0.7447 1.0036 0.4443 0.105 Uiso 1 1 calc GR . . . .
H41C H 0.8047 0.9164 0.4514 0.105 Uiso 1 1 calc GR . . . .
C32 C 0.7007(6) 0.7901(5) 0.8751(4) 0.0782(19) Uani 1 1 d . . . . .
H32 H 0.7819 0.8048 0.9039 0.094 Uiso 1 1 calc R . . . .
C17 C 0.9704(7) 0.7450(5) 0.3729(5) 0.081(2) Uani 1 1 d . . . . .
H17 H 1.0239 0.7727 0.3511 0.097 Uiso 1 1 calc R . . . .
C44 C 0.5165(6) 0.9837(5) 0.6864(5) 0.0757(18) Uani 1 1 d . . . . .
H44A H 0.4824 0.9324 0.7016 0.113 Uiso 1 1 calc GR . . . .
H44B H 0.4555 1.0160 0.6646 0.113 Uiso 1 1 calc GR . . . .
H44C H 0.5754 1.0271 0.7381 0.113 Uiso 1 1 calc GR . . . .
C20 C 1.1158(5) 0.8651(5) 0.6757(5) 0.080(2) Uani 1 1 d . . . . .
H20 H 1.1174 0.8007 0.6604 0.096 Uiso 1 1 calc R . . . .
F6 F 1.0432(5) 0.6677(5) 0.8731(4) 0.138(2) Uani 1 1 d . . . . .
F1 F 1.2554(4) 0.5897(4) 0.8182(4) 0.146(2) Uani 1 1 d . . . . .
C3 C 0.8026(6) 0.3981(4) 0.4271(5) 0.0715(17) Uani 1 1 d . . . . .
H3 H 0.8217 0.3730 0.3754 0.086 Uiso 1 1 calc R . . . .
C43 C 0.4056(5) 0.8029(5) 0.5153(5) 0.082(2) Uani 1 1 d . . . . .
H43A H 0.4142 0.7382 0.4936 0.123 Uiso 1 1 calc GR . . . .
H43B H 0.3479 0.8172 0.4702 0.123 Uiso 1 1 calc GR . . . .
H43C H 0.3799 0.8122 0.5668 0.123 Uiso 1 1 calc GR . . . .
C2 C 0.8837(6) 0.4166(5) 0.5061(5) 0.0769(19) Uani 1 1 d . . . . .
H2 H 0.9599 0.4054 0.5096 0.092 Uiso 1 1 calc R . . . .
C13 C 0.8202(6) 0.6174(5) 0.3546(4) 0.0703(16) Uani 1 1 d . . . . .
H13 H 0.7735 0.5581 0.3213 0.084 Uiso 1 1 calc R . . . .
C30 C 0.5067(7) 0.7402(6) 0.8751(5) 0.088(2) Uani 1 1 d . . . . .
H30 H 0.4562 0.7224 0.9043 0.106 Uiso 1 1 calc R . . . .
C19 C 1.2196(5) 0.9304(6) 0.7213(6) 0.098(3) Uani 1 1 d . . . . .
H19 H 1.2907 0.9090 0.7357 0.118 Uiso 1 1 calc R . . . .
F4 F 1.2340(7) 0.6856(7) 0.9343(5) 0.237(5) Uani 1 1 d . . . . .
F2 F 1.0668(6) 0.5828(7) 0.7506(5) 0.191(4) Uani 1 1 d . . . . .
C10 C 0.5786(8) 0.5101(6) 0.7740(5) 0.093(2) Uani 1 1 d . . . . .
H10 H 0.5377 0.5121 0.8148 0.112 Uiso 1 1 calc R . . . .
C25 C 1.0123(7) 1.0706(6) 0.9260(5) 0.093(2) Uani 1 1 d . . . . .
H25 H 1.0939 1.0900 0.9419 0.112 Uiso 1 1 calc R . . . .
C31 C 0.6276(7) 0.7595(7) 0.9144(5) 0.100(3) Uani 1 1 d . . . . .
H31 H 0.6589 0.7511 0.9690 0.120 Uiso 1 1 calc R . . . .
C29 C 0.8321(9) 1.0964(6) 0.9469(5) 0.109(3) Uani 1 1 d . . . . .
H29 H 0.7877 1.1334 0.9763 0.130 Uiso 1 1 calc R . . . .
C24 C 0.9508(9) 1.1253(5) 0.9694(5) 0.103(3) Uani 1 1 d . . . . .
H24 H 0.9887 1.1820 1.0141 0.123 Uiso 1 1 calc R . . . .
C7 C 0.7024(9) 0.5217(7) 0.8010(6) 0.109(3) Uani 1 1 d . . . . .
H7 H 0.7454 0.5354 0.8603 0.131 Uiso 1 1 calc R . . . .
F3 F 1.1739(8) 0.7170(6) 0.8178(8) 0.215(4) Uani 1 1 d . . . . .
F5 F 1.1176(11) 0.5407(6) 0.8613(9) 0.264(6) Uani 1 1 d . . . . .
Cl2 Cl 1.1129(5) 0.6771(4) 1.1789(3) 0.2108(19) Uani 1 1 d . . . . .
C48 C 1.023(2) 0.6330(15) 1.0789(11) 0.236(9) Uani 1 1 d . . . . .
H48A H 1.0123 0.5645 1.0619 0.284 Uiso 1 1 calc R . . . .
H48B H 1.0597 0.6526 1.0396 0.284 Uiso 1 1 calc R . . . .
Cl1 Cl 0.8860(6) 0.6635(5) 1.0624(5) 0.272(3) Uani 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'
Cl Cl 0.1484 0.1585 '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'
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 Ru1 N2 180.0(2) 2_666 . ?
N3 Ru1 N2 76.81(17) . . ?
N3 Ru1 N2 76.81(17) 2_666 2_666 ?
N3 Ru1 N2 103.19(17) 2_666 . ?
N3 Ru1 N2 103.19(17) . 2_666 ?
N3 Ru1 N3 180.0 2_666 . ?
C1 Ru1 N2 89.76(16) . 2_666 ?
C1 Ru1 N2 89.76(16) 2_666 . ?
C1 Ru1 N2 90.24(16) . . ?
C1 Ru1 N2 90.24(16) 2_666 2_666 ?
C1 Ru1 N3 88.65(17) 2_666 2_666 ?
C1 Ru1 N3 91.35(17) 2_666 . ?
C1 Ru1 N3 88.65(17) . . ?
C1 Ru1 N3 91.35(16) . 2_666 ?
C1 Ru1 C1 180.00(13) 2_666 . ?
P1 Fe1 P2 83.07(5) . . ?
N1 Fe1 P1 88.63(11) . . ?
N1 Fe1 P2 87.64(12) . . ?
N1 Fe1 C36 130.75(19) . . ?
N1 Fe1 C40 152.50(18) . . ?
N1 Fe1 C37 93.43(18) . . ?
N1 Fe1 C38 87.30(18) . . ?
N1 Fe1 C39 116.40(17) . . ?
C36 Fe1 P1 96.05(14) . . ?
C36 Fe1 P2 141.62(15) . . ?
C36 Fe1 C40 38.90(19) . . ?
C36 Fe1 C38 65.4(2) . . ?
C36 Fe1 C39 64.99(19) . . ?
C40 Fe1 P1 115.41(14) . . ?
C40 Fe1 P2 107.46(14) . . ?
C40 Fe1 C39 39.31(19) . . ?
C37 Fe1 P1 111.24(16) . . ?
C37 Fe1 P2 165.67(16) . . ?
C37 Fe1 C36 39.5(2) . . ?
C37 Fe1 C40 66.32(19) . . ?
C37 Fe1 C38 39.9(2) . . ?
C37 Fe1 C39 65.6(2) . . ?
C38 Fe1 P1 150.37(18) . . ?
C38 Fe1 P2 126.02(17) . . ?
C38 Fe1 C40 65.20(19) . . ?
C38 Fe1 C39 37.8(2) . . ?
C39 Fe1 P1 154.61(14) . . ?
C39 Fe1 P2 101.21(15) . . ?
C21 P1 Fe1 122.73(17) . . ?
C21 P1 C15 101.5(2) . . ?
C15 P1 Fe1 119.18(17) . . ?
C46 P1 Fe1 104.76(16) . . ?
C46 P1 C21 101.7(2) . . ?
C46 P1 C15 104.4(2) . . ?
C33 P2 Fe1 120.29(18) . . ?
C33 P2 C47 101.4(3) . . ?
C27 P2 Fe1 121.17(17) . . ?
C27 P2 C33 99.2(2) . . ?
C27 P2 C47 103.9(3) . . ?
C47 P2 Fe1 108.23(18) . . ?
C4 N2 Ru1 127.5(4) . . ?
C4 N2 C5 117.1(4) . . ?
C5 N2 Ru1 115.4(4) . . ?
F1 P3 F6 179.0(4) . . ?
F4 P3 F6 91.3(4) . . ?
F4 P3 F1 89.4(4) . . ?
F4 P3 F2 171.0(7) . . ?
F4 P3 F3 85.9(7) . . ?
F2 P3 F6 88.6(4) . . ?
F2 P3 F1 90.6(4) . . ?
F2 P3 F3 85.1(6) . . ?
F3 P3 F6 88.2(4) . . ?
F3 P3 F1 91.1(4) . . ?
F5 P3 F6 91.6(5) . . ?
F5 P3 F1 89.0(5) . . ?
F5 P3 F4 101.4(8) . . ?
F5 P3 F2 87.6(7) . . ?
F5 P3 F3 172.7(7) . . ?
C9 N3 Ru1 115.1(4) . . ?
C11 N3 Ru1 127.0(4) . . ?
C11 N3 C9 117.6(5) . . ?
C1 N1 Fe1 175.5(4) . . ?
C22 C21 P1 122.4(4) . . ?
C22 C21 C20 116.3(5) . . ?
C20 C21 P1 121.2(4) . . ?
C14 C15 P1 119.1(4) . . ?
C16 C15 P1 122.3(4) . . ?
C16 C15 C14 118.6(5) . . ?
C21 C22 C23 122.4(6) . . ?
C34 C33 P2 121.4(4) . . ?
C34 C33 C32 118.2(5) . . ?
C32 C33 P2 120.4(4) . . ?
C40 C36 Fe1 70.8(3) . . ?
C40 C36 C37 108.9(5) . . ?
C40 C36 C41 127.3(5) . . ?
C37 C36 Fe1 69.4(3) . . ?
C37 C36 C41 123.3(5) . . ?
C41 C36 Fe1 132.1(4) . . ?
N2 C4 C3 122.7(6) . . ?
C47 C46 P1 108.8(3) . . ?
C27 C26 C25 120.0(7) . . ?
N2 C5 C9 114.1(4) . . ?
N2 C5 C6 122.0(6) . . ?
C6 C5 C9 123.7(5) . . ?
C26 C27 P2 122.4(5) . . ?
C28 C27 P2 120.3(4) . . ?
C28 C27 C26 117.3(5) . . ?
C13 C14 C15 120.9(5) . . ?
N3 C9 C5 113.9(4) . . ?
N3 C9 C8 121.9(6) . . ?
C8 C9 C5 124.1(5) . . ?
C36 C40 Fe1 70.3(3) . . ?
C36 C40 C39 107.1(4) . . ?
C36 C40 C45 127.5(5) . . ?
C39 C40 Fe1 71.2(3) . . ?
C39 C40 C45 123.9(5) . . ?
C45 C40 Fe1 134.6(4) . . ?
N1 C1 Ru1 178.8(4) . . ?
C5 C6 C2 118.6(6) . . ?
C23 C18 C19 118.9(6) . . ?
C15 C16 C17 120.8(6) . . ?
C36 C37 Fe1 71.1(3) . . ?
C36 C37 C38 106.3(5) . . ?
C36 C37 C42 126.8(6) . . ?
C38 C37 Fe1 71.1(3) . . ?
C38 C37 C42 126.7(6) . . ?
C42 C37 Fe1 126.8(4) . . ?
C18 C23 C22 120.5(6) . . ?
C33 C34 C35 120.1(5) . . ?
C37 C38 Fe1 69.0(3) . . ?
C37 C38 C43 124.9(6) . . ?
C39 C38 Fe1 72.0(3) . . ?
C39 C38 C37 109.0(5) . . ?
C39 C38 C43 126.0(6) . . ?
C43 C38 Fe1 128.4(4) . . ?
C30 C35 C34 120.1(6) . . ?
C40 C39 Fe1 69.5(3) . . ?
C40 C39 C44 124.7(5) . . ?
C38 C39 Fe1 70.2(3) . . ?
C38 C39 C40 108.6(5) . . ?
C38 C39 C44 126.2(5) . . ?
C44 C39 Fe1 132.7(4) . . ?
N3 C11 C10 122.6(6) . . ?
C7 C8 C9 119.5(7) . . ?
C46 C47 P2 112.0(4) . . ?
C17 C12 C13 120.1(6) . . ?
C27 C28 C29 121.7(7) . . ?
C31 C32 C33 121.6(6) . . ?
C12 C17 C16 120.1(6) . . ?
C19 C20 C21 120.2(6) . . ?
C2 C3 C4 119.7(6) . . ?
C3 C2 C6 119.6(6) . . ?
C12 C13 C14 119.5(6) . . ?
C35 C30 C31 119.1(6) . . ?
C18 C19 C20 121.6(6) . . ?
C11 C10 C7 119.7(7) . . ?
C24 C25 C26 122.3(8) . . ?
C32 C31 C30 120.9(7) . . ?
C24 C29 C28 119.9(8) . . ?
C25 C24 C29 118.7(7) . . ?
C8 C7 C10 118.1(7) . . ?
Cl2 C48 Cl1 115.9(11) . . ?
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 N2 2.086(4) . ?
Ru1 N2 2.086(4) 2_666 ?
Ru1 N3 2.073(4) 2_666 ?
Ru1 N3 2.073(4) . ?
Ru1 C1 2.055(4) . ?
Ru1 C1 2.055(4) 2_666 ?
Fe1 P1 2.2157(13) . ?
Fe1 P2 2.2257(14) . ?
Fe1 N1 1.923(3) . ?
Fe1 C36 2.115(5) . ?
Fe1 C40 2.121(4) . ?
Fe1 C37 2.093(5) . ?
Fe1 C38 2.120(5) . ?
Fe1 C39 2.144(5) . ?
P1 C21 1.833(5) . ?
P1 C15 1.840(5) . ?
P1 C46 1.829(5) . ?
P2 C33 1.839(5) . ?
P2 C27 1.830(5) . ?
P2 C47 1.870(5) . ?
N2 C4 1.342(7) . ?
N2 C5 1.354(7) . ?
P3 F6 1.570(5) . ?
P3 F1 1.561(5) . ?
P3 F4 1.484(6) . ?
P3 F2 1.539(6) . ?
P3 F3 1.556(8) . ?
P3 F5 1.442(7) . ?
N3 C9 1.358(7) . ?
N3 C11 1.345(7) . ?
N1 C1 1.146(6) . ?
C21 C22 1.353(7) . ?
C21 C20 1.384(8) . ?
C15 C14 1.386(7) . ?
C15 C16 1.376(7) . ?
C22 C23 1.381(8) . ?
C33 C34 1.379(7) . ?
C33 C32 1.387(8) . ?
C36 C40 1.410(7) . ?
C36 C37 1.422(7) . ?
C36 C41 1.517(7) . ?
C4 C3 1.377(8) . ?
C46 C47 1.516(7) . ?
C26 C27 1.375(8) . ?
C26 C25 1.387(9) . ?
C5 C9 1.479(8) . ?
C5 C6 1.380(7) . ?
C27 C28 1.365(8) . ?
C14 C13 1.383(8) . ?
C9 C8 1.382(8) . ?
C40 C39 1.435(7) . ?
C40 C45 1.507(7) . ?
C6 C2 1.384(10) . ?
C18 C23 1.326(10) . ?
C18 C19 1.342(10) . ?
C16 C17 1.378(9) . ?
C37 C38 1.438(8) . ?
C37 C42 1.474(8) . ?
C34 C35 1.392(8) . ?
C38 C39 1.380(8) . ?
C38 C43 1.521(8) . ?
C35 C30 1.371(10) . ?
C39 C44 1.521(8) . ?
C11 C10 1.355(9) . ?
C8 C7 1.369(12) . ?
C12 C17 1.374(10) . ?
C12 C13 1.376(9) . ?
C28 C29 1.399(9) . ?
C32 C31 1.338(9) . ?
C20 C19 1.380(9) . ?
C3 C2 1.335(10) . ?
C30 C31 1.377(10) . ?
C10 C7 1.399(12) . ?
C25 C24 1.337(12) . ?
C29 C24 1.354(13) . ?
Cl2 C48 1.617(18) . ?
C48 Cl1 1.71(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 0.500 -0.736 0.000 516.1 142.4 ?
