#------------------------------------------------------------------------------
#$Date: 2022-04-21 01:58:19 +0300 (Thu, 21 Apr 2022) $
#$Revision: 274611 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/00/7710091.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_7710091
loop_
_publ_author_name
'Mosallaei, Hamta'
'Hadadzadeh, Hassan'
'Foelske, Annette'
'Sauer, Markus'
'Amiri Rudbari, Hadi'
'Blacque, Olivier'
_publ_section_title
;
 [Ru(tmphen)₃]₂[Fe(CN)₆] and
 [Ru(phen)₃][Fe(CN)₅(NO)] complexes and formation of
 a heterostructured RuO₂-Fe₂O₃
 nanocomposite as an efficient alkaline HER and OER electrocatalyst.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6314
_journal_page_last               6331
_journal_paper_doi               10.1039/d2dt00398h
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         '2(C36 H24 N6 Ru), 2(C5 Fe N6 O), 5(H2 O)'
_chemical_formula_sum            'C82 H58 Fe2 N24 O7 Ru2'
_chemical_formula_weight         1805.36
_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             2021-04-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-09-09 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.7720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.99130(10)
_cell_length_b                   19.6017(2)
_cell_length_c                   19.5329(2)
_cell_measurement_reflns_used    24046
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      76.1770
_cell_measurement_theta_min      3.2020
_cell_volume                     3758.04(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  30.00   1.00    9.00    --  -42.49  37.00-120.00   95
  2  ω   -121.00  -6.00   1.00    9.00    --  -42.49 -19.00  60.00  115
  3  ω      6.00  82.00   1.00    9.00    --   42.49 -99.00 120.00   76
  4  ω     41.00 139.00   1.00   36.00    --  111.00 -61.00-180.00   98
  5  ω     36.00 109.00   1.00   36.00    --  111.00-111.00  90.00   73
  6  ω    103.00 178.00   1.00   36.00    --  111.00  77.00   0.00   75
  7  ω     87.00 178.00   1.00   36.00    --  111.00  45.00 -90.00   91
  8  ω     40.00 135.00   1.00   36.00    --  111.00 -45.00   0.00   95
  9  ω    103.00 178.00   1.00   36.00    --  111.00  77.00 -30.00   75
 10  ω     87.00 178.00   1.00   36.00    --  111.00  30.00 120.00   91
 11  ω     37.00 142.00   1.00   36.00    --  111.00 -77.00  30.00  105
 12  ω     66.00 178.00   1.00   36.00    --  111.00  15.00  60.00  112
 13  ω    103.00 178.00   1.00   36.00    --  111.00  77.00 -60.00   75
 14  ω     36.00 109.00   1.00   36.00    --  111.00-111.00 150.00   73
 15  ω   -113.00 -16.00   1.00    9.00    --  -42.49 -57.00-150.00   97
 16  ω    -87.00  -6.00   1.00    9.00    --  -42.49 125.00 -30.00   81
 17  ω   -113.00 -16.00   1.00    9.00    --  -42.49 -57.00  30.00   97
 18  ω   -113.00 -16.00   1.00    9.00    --  -42.49 -57.00 -60.00   97
 19  ω     87.00 178.00   1.00   36.00    --  111.00  30.00-180.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0409167000
_diffrn_orient_matrix_UB_12      0.0253104000
_diffrn_orient_matrix_UB_13      0.0757287000
_diffrn_orient_matrix_UB_21      0.1406371000
_diffrn_orient_matrix_UB_22      0.0213269000
_diffrn_orient_matrix_UB_23      -0.0143513000
_diffrn_orient_matrix_UB_31      -0.0564637000
_diffrn_orient_matrix_UB_32      0.0712442000
_diffrn_orient_matrix_UB_33      -0.0225567000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38937
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.492
_diffrn_reflns_theta_min         3.223
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.849
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       plate
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         7691
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0317P)²+2.1601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0603
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7219
_reflns_number_total             7691
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00398h2.cif
_cod_data_source_block           hadi2104
_cod_database_code               7710091
_shelx_shelxl_version_number     2018/3
_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   0.821
_shelx_estimated_absorpt_t_min   0.494
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H,H,H) groups
2. Restrained distances
 O4A-H4AA_$2
 0.82 with sigma of 0.01
 O4A-H4AB
 0.82 with sigma of 0.01
 H4AA-H4AB
 1.32 with sigma of 0.01
 N12B-N12A
 0.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O4A \\sim O4B: within 3A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 3A
N12A \\sim N12B: within 3A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 3A
4. Others
 Sof(N12B)=Sof(O1B)=1-FVAR(1)
 Sof(N12A)=Sof(O1A)=FVAR(1)
 Fixed Sof: O4A(0.25) O4B(0.25) H4AA(0.25) H4AB(0.25) H4BA(0.25) H4BB(0.25)
5.a Free rotating group:
 O4B(H4AA,H4AB,H4BA,H4BB)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
;
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
C1 C 0.76598(17) 0.34415(10) 0.59136(9) 0.0245(3) Uani 1 1 d . . . . .
H1 H 0.818779 0.303901 0.590899 0.029 Uiso 1 1 calc R U . . .
C2 C 0.83282(19) 0.40596(10) 0.60913(10) 0.0300(4) Uani 1 1 d . . . . .
H2 H 0.929549 0.407467 0.619191 0.036 Uiso 1 1 calc R U . . .
C3 C 0.75915(19) 0.46446(10) 0.61209(9) 0.0285(4) Uani 1 1 d . . . . .
H3 H 0.804251 0.506274 0.625957 0.034 Uiso 1 1 calc R U . . .
C4 C 0.61618(18) 0.46210(9) 0.59441(8) 0.0229(3) Uani 1 1 d . . . . .
C5 C 0.55673(17) 0.39853(9) 0.57530(8) 0.0199(3) Uani 1 1 d . . . . .
C6 C 0.41297(17) 0.39339(9) 0.55069(8) 0.0202(3) Uani 1 1 d . . . . .
C7 C 0.32998(18) 0.45105(9) 0.54925(9) 0.0228(3) Uani 1 1 d . . . . .
C8 C 0.18962(18) 0.44285(10) 0.52226(9) 0.0270(4) Uani 1 1 d . . . . .
H8 H 0.128954 0.480299 0.521396 0.032 Uiso 1 1 calc R U . . .
C9 C 0.14165(18) 0.38035(10) 0.49732(10) 0.0277(4) Uani 1 1 d . . . . .
H9 H 0.047759 0.374433 0.478141 0.033 Uiso 1 1 calc R U . . .
C10 C 0.23187(17) 0.32528(9) 0.50028(9) 0.0235(3) Uani 1 1 d . . . . .
H10 H 0.197283 0.282282 0.482786 0.028 Uiso 1 1 calc R U . . .
C11 C 0.5289(2) 0.52044(9) 0.59240(9) 0.0262(4) Uani 1 1 d . . . . .
H11 H 0.567689 0.563791 0.605729 0.031 Uiso 1 1 calc R U . . .
C12 C 0.39202(19) 0.51491(9) 0.57186(9) 0.0263(4) Uani 1 1 d . . . . .
H12 H 0.336401 0.554130 0.572494 0.032 Uiso 1 1 calc R U . . .
C13 C 0.40731(19) 0.27326(10) 0.68155(10) 0.0274(4) Uani 1 1 d . . . . .
H13 H 0.343261 0.305035 0.657745 0.033 Uiso 1 1 calc R U . . .
C14 C 0.4109(2) 0.26202(10) 0.75298(10) 0.0320(4) Uani 1 1 d . . . . .
H14 H 0.350485 0.286213 0.776448 0.038 Uiso 1 1 calc R U . . .
C15 C 0.5012(2) 0.21627(10) 0.78866(10) 0.0307(4) Uani 1 1 d . . . . .
H15 H 0.503543 0.207861 0.836764 0.037 Uiso 1 1 calc R U . . .
C16 C 0.59092(19) 0.18182(9) 0.75266(9) 0.0263(4) Uani 1 1 d . . . . .
C17 C 0.58217(17) 0.19628(9) 0.68166(9) 0.0220(3) Uani 1 1 d . . . . .
C18 C 0.67127(17) 0.16373(8) 0.64283(9) 0.0208(3) Uani 1 1 d . . . . .
C19 C 0.76658(18) 0.11544(9) 0.67493(9) 0.0248(3) Uani 1 1 d . . . . .
C20 C 0.84835(18) 0.08295(9) 0.63340(10) 0.0280(4) Uani 1 1 d . . . . .
H20 H 0.914351 0.050079 0.653035 0.034 Uiso 1 1 calc R U . . .
C21 C 0.83121(19) 0.09949(10) 0.56423(10) 0.0287(4) Uani 1 1 d . . . . .
H21 H 0.883960 0.077148 0.535209 0.034 Uiso 1 1 calc R U . . .
C22 C 0.73586(18) 0.14939(9) 0.53608(9) 0.0244(3) Uani 1 1 d . . . . .
H22 H 0.726570 0.160540 0.488091 0.029 Uiso 1 1 calc R U . . .
C23 C 0.6910(2) 0.13355(10) 0.78473(10) 0.0323(4) Uani 1 1 d . . . . .
H23 H 0.698881 0.123736 0.832952 0.039 Uiso 1 1 calc R U . . .
C24 C 0.7746(2) 0.10157(10) 0.74776(10) 0.0317(4) Uani 1 1 d . . . . .
H24 H 0.839501 0.069527 0.770371 0.038 Uiso 1 1 calc R U . . .
C25 C 0.2930(2) 0.14218(10) 0.52392(12) 0.0341(4) Uani 1 1 d . . . . .
H25 H 0.303113 0.140783 0.573236 0.041 Uiso 1 1 calc R U . . .
C26 C 0.1927(2) 0.10134(12) 0.48335(15) 0.0468(6) Uani 1 1 d . . . . .
H26 H 0.136060 0.073186 0.505421 0.056 Uiso 1 1 calc R U . . .
C27 C 0.1764(2) 0.10193(12) 0.41245(14) 0.0459(6) Uani 1 1 d . . . . .
H27 H 0.107512 0.074962 0.385014 0.055 Uiso 1 1 calc R U . . .
C28 C 0.2624(2) 0.14275(11) 0.38037(12) 0.0365(5) Uani 1 1 d . . . . .
C29 C 0.35979(18) 0.18259(9) 0.42419(10) 0.0263(4) Uani 1 1 d . . . . .
C30 C 0.44945(18) 0.22537(9) 0.39494(9) 0.0245(3) Uani 1 1 d . . . . .
C31 C 0.4443(2) 0.22740(11) 0.32267(10) 0.0330(4) Uani 1 1 d . . . . .
C32 C 0.5380(2) 0.26981(11) 0.29732(10) 0.0375(5) Uani 1 1 d . . . . .
H32 H 0.536160 0.273527 0.248667 0.045 Uiso 1 1 calc R U . . .
C33 C 0.6315(2) 0.30550(10) 0.34370(10) 0.0341(4) Uani 1 1 d . . . . .
H33 H 0.696807 0.333414 0.327543 0.041 Uiso 1 1 calc R U . . .
C34 C 0.63059(19) 0.30078(9) 0.41526(9) 0.0258(4) Uani 1 1 d . . . . .
H34 H 0.696976 0.325578 0.446774 0.031 Uiso 1 1 calc R U . . .
C35 C 0.2565(2) 0.14667(13) 0.30624(12) 0.0453(6) Uani 1 1 d . . . . .
H35 H 0.190129 0.120779 0.275843 0.054 Uiso 1 1 calc R U . . .
C36 C 0.3438(2) 0.18655(13) 0.27932(11) 0.0435(5) Uani 1 1 d . . . . .
H36 H 0.338464 0.187539 0.230262 0.052 Uiso 1 1 calc R U . . .
C37 C 0.22406(19) 0.06739(10) 0.68952(10) 0.0307(4) Uani 1 1 d . . . . .
C38 C 0.35599(19) 0.03170(10) 0.81807(10) 0.0276(4) Uani 1 1 d . . . . .
C39 C 0.11938(18) -0.02963(9) 0.75400(9) 0.0248(3) Uani 1 1 d . . . . .
C40 C 0.34237(18) -0.10204(10) 0.78153(10) 0.0286(4) Uani 1 1 d . . . . .
C41 C 0.2170(2) -0.07033(11) 0.64951(10) 0.0339(4) Uani 1 1 d . . . . .
Fe1 Fe 0.29887(3) -0.01779(2) 0.73090(2) 0.02332(7) Uani 1 1 d . . . . .
N1 N 0.63020(14) 0.33960(7) 0.57495(7) 0.0197(3) Uani 1 1 d . . . . .
N2 N 0.36478(14) 0.33092(7) 0.52678(7) 0.0195(3) Uani 1 1 d . . . . .
N3 N 0.48981(15) 0.24130(7) 0.64584(8) 0.0216(3) Uani 1 1 d . . . . .
N4 N 0.65780(14) 0.18174(7) 0.57411(7) 0.0201(3) Uani 1 1 d . . . . .
N5 N 0.37445(15) 0.18283(7) 0.49532(8) 0.0245(3) Uani 1 1 d . . . . .
N6 N 0.54043(15) 0.26291(7) 0.44102(7) 0.0207(3) Uani 1 1 d . . . . .
N7 N 0.1786(2) 0.11791(10) 0.66719(10) 0.0433(4) Uani 1 1 d . . . . .
N8 N 0.39451(19) 0.06118(10) 0.86860(9) 0.0402(4) Uani 1 1 d . . . . .
N9 N 0.01008(17) -0.03827(9) 0.76285(9) 0.0335(4) Uani 1 1 d . . . . .
N10 N 0.37059(17) -0.15114(9) 0.81266(10) 0.0372(4) Uani 1 1 d . . . . .
N11 N 0.1669(2) -0.10345(13) 0.60329(11) 0.0538(6) Uani 1 1 d . . . . .
N12A N 0.458(3) -0.0141(15) 0.7167(14) 0.032(3) Uani 0.43(5) 1 d . U P A 1
N12B N 0.443(2) -0.0087(12) 0.7003(12) 0.032(2) Uani 0.57(5) 1 d . U P A 2
O1A O 0.5664(13) -0.0121(8) 0.7082(18) 0.062(4) Uani 0.43(5) 1 d . . P A 1
O1B O 0.5418(19) -0.0061(6) 0.6782(13) 0.068(3) Uani 0.57(5) 1 d . . P A 2
O2 O 0.03143(18) 0.23496(9) 0.60047(9) 0.0413(4) Uani 1 1 d . . . . .
H2A H 0.074(3) 0.2024(15) 0.6185(14) 0.045(8) Uiso 1 1 d . . . . .
H2B H 0.068(3) 0.2655(14) 0.6221(14) 0.038(7) Uiso 1 1 d . . . . .
O3 O 0.95230(19) 0.24048(10) 0.45303(10) 0.0455(4) Uani 1 1 d . . . . .
H3A H 0.976(3) 0.2369(13) 0.4946(16) 0.040(7) Uiso 1 1 d . . . . .
H3B H 0.923(3) 0.2054(16) 0.4367(15) 0.050(8) Uiso 1 1 d . . . . .
O4A O 0.500000 0.000000 0.500000 0.104(2) Uani 0.5 2 d DS U P B 1
O4B O 0.5296(12) 0.0162(6) 0.4423(6) 0.094(3) Uani 0.25 1 d G U P C 2
H4AA H 0.522206 -0.028760 0.530106 0.141 Uiso 0.25 1 d DG U P C 1
H4AB H 0.508919 -0.011281 0.460843 0.141 Uiso 0.25 1 d DG U P C 1
H4BA H 0.612048 0.003364 0.453660 0.141 Uiso 0.25 1 d G U P C 2
H4BB H 0.486799 -0.019410 0.425789 0.141 Uiso 0.25 1 d G U P C 2
Ru1 Ru 0.51097(2) 0.25537(2) 0.54285(2) 0.01761(4) 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 0.0181 0.0091 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0248
3 5 1 0.0323
1 -5 4 0.0790
-3 -5 -1 0.0323
0 5 -4 0.0375
-2 4 -5 0.0452
0 -5 2 0.0732
3 -2 -5 0.0176
-3 2 5 0.0176
0 -1 -1 0.0248
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
C2 C1 H1 118.9 . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.29(17) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.09(17) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.43(17) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C11 124.42(17) . . ?
C5 C4 C3 117.09(16) . . ?
C5 C4 C11 118.45(16) . . ?
C4 C5 C6 120.09(15) . . ?
N1 C5 C4 123.42(15) . . ?
N1 C5 C6 116.40(15) . . ?
C7 C6 C5 120.27(16) . . ?
N2 C6 C5 116.47(15) . . ?
N2 C6 C7 123.22(15) . . ?
C6 C7 C8 117.33(16) . . ?
C6 C7 C12 118.69(16) . . ?
C8 C7 C12 123.92(16) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.40(16) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.63(16) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 118.7 . . ?
N2 C10 C9 122.51(17) . . ?
N2 C10 H10 118.7 . . ?
C4 C11 H11 119.4 . . ?
C12 C11 C4 121.27(17) . . ?
C12 C11 H11 119.4 . . ?
C7 C12 H12 119.4 . . ?
C11 C12 C7 121.11(16) . . ?
C11 C12 H12 119.4 . . ?
C14 C13 H13 118.6 . . ?
N3 C13 H13 118.6 . . ?
N3 C13 C14 122.86(17) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.02(18) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.71(17) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 C23 123.68(17) . . ?
C17 C16 C15 117.93(16) . . ?
C17 C16 C23 118.38(17) . . ?
C16 C17 C18 120.45(16) . . ?
N3 C17 C16 123.13(16) . . ?
N3 C17 C18 116.43(15) . . ?
C19 C18 C17 120.22(16) . . ?
N4 C18 C17 116.73(15) . . ?
N4 C18 C19 123.05(16) . . ?
C18 C19 C20 117.77(16) . . ?
C18 C19 C24 118.55(17) . . ?
C20 C19 C24 123.68(16) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.88(16) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.14(17) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 118.7 . . ?
N4 C22 C21 122.53(16) . . ?
N4 C22 H22 118.7 . . ?
C16 C23 H23 119.3 . . ?
C24 C23 C16 121.44(17) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 120.94(17) . . ?
C23 C24 H24 119.5 . . ?
C26 C25 H25 119.0 . . ?
N5 C25 H25 119.0 . . ?
N5 C25 C26 122.0(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.4(2) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 C29 117.2(2) . . ?
C27 C28 C35 124.4(2) . . ?
C29 C28 C35 118.4(2) . . ?
C28 C29 C30 119.94(18) . . ?
N5 C29 C28 123.35(18) . . ?
N5 C29 C30 116.70(16) . . ?
C31 C30 C29 120.87(17) . . ?
N6 C30 C29 116.34(16) . . ?
N6 C30 C31 122.78(18) . . ?
C30 C31 C32 117.92(18) . . ?
C30 C31 C36 118.0(2) . . ?
C32 C31 C36 124.11(19) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 119.07(18) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.76(19) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 118.6 . . ?
N6 C34 C33 122.83(18) . . ?
N6 C34 H34 118.6 . . ?
C28 C35 H35 119.5 . . ?
C36 C35 C28 120.99(19) . . ?
C36 C35 H35 119.5 . . ?
C31 C36 H36 119.1 . . ?
C35 C36 C31 121.8(2) . . ?
C35 C36 H36 119.1 . . ?
N7 C37 Fe1 177.73(19) . . ?
N8 C38 Fe1 177.29(18) . . ?
N9 C39 Fe1 175.07(16) . . ?
N10 C40 Fe1 178.32(18) . . ?
N11 C41 Fe1 177.0(2) . . ?
C37 Fe1 C38 87.87(8) . . ?
C37 Fe1 C39 84.22(8) . . ?
C39 Fe1 C38 89.36(8) . . ?
C40 Fe1 C37 168.46(8) . . ?
C40 Fe1 C38 88.69(8) . . ?
C40 Fe1 C39 84.73(8) . . ?
C40 Fe1 C41 89.18(9) . . ?
C41 Fe1 C37 92.57(9) . . ?
C41 Fe1 C38 171.27(8) . . ?
C41 Fe1 C39 82.01(8) . . ?
N12A Fe1 C37 101.5(10) . . ?
N12A Fe1 C38 89.5(10) . . ?
N12A Fe1 C39 174.2(9) . . ?
N12A Fe1 C40 89.5(9) . . ?
N12A Fe1 C41 98.9(10) . . ?
N12B Fe1 C37 92.8(8) . . ?
N12B Fe1 C38 97.4(8) . . ?
N12B Fe1 C39 172.5(8) . . ?
N12B Fe1 C40 98.5(8) . . ?
N12B Fe1 C41 91.3(8) . . ?
C1 N1 C5 117.60(15) . . ?
C1 N1 Ru1 128.92(12) . . ?
C5 N1 Ru1 113.38(11) . . ?
C6 N2 Ru1 113.41(11) . . ?
C10 N2 C6 117.89(14) . . ?
C10 N2 Ru1 128.58(12) . . ?
C13 N3 C17 117.34(15) . . ?
C13 N3 Ru1 128.97(12) . . ?
C17 N3 Ru1 113.48(11) . . ?
C18 N4 Ru1 113.81(11) . . ?
C22 N4 C18 117.56(14) . . ?
C22 N4 Ru1 128.61(12) . . ?
C25 N5 C29 117.70(16) . . ?
C25 N5 Ru1 128.75(14) . . ?
C29 N5 Ru1 113.24(12) . . ?
C30 N6 Ru1 113.42(12) . . ?
C34 N6 C30 117.57(15) . . ?
C34 N6 Ru1 128.94(12) . . ?
O1A N12A Fe1 178.8(16) . . ?
O1B N12B Fe1 176(2) . . ?
H2A O2 H2B 102(3) . . ?
H3A O3 H3B 110(3) . . ?
H4AA O4A H4AA 180.0 . 3_656 ?
H4AA O4A H4AB 115.2 3_656 3_656 ?
H4AA O4A H4AB 64.8 . 3_656 ?
H4AA O4A H4AB 115.2 . . ?
H4AB O4A H4AA 64.8 . 3_656 ?
H4AB O4A H4AB 180.0 . 3_656 ?
H4BA O4B H4BB 104.5 . . ?
N1 Ru1 N3 88.25(5) . . ?
N1 Ru1 N4 97.54(5) . . ?
N1 Ru1 N5 169.11(6) . . ?
N1 Ru1 N6 93.28(6) . . ?
N2 Ru1 N1 79.86(6) . . ?
N2 Ru1 N3 92.60(5) . . ?
N2 Ru1 N4 171.72(5) . . ?
N2 Ru1 N5 92.09(6) . . ?
N2 Ru1 N6 91.51(5) . . ?
N4 Ru1 N3 79.43(6) . . ?
N4 Ru1 N6 96.50(5) . . ?
N5 Ru1 N3 99.52(6) . . ?
N5 Ru1 N4 91.42(6) . . ?
N5 Ru1 N6 79.50(6) . . ?
N6 Ru1 N3 175.81(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
C1 H1 0.9500 . ?
C1 C2 1.396(3) . ?
C1 N1 1.337(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(3) . ?
C4 C5 1.401(2) . ?
C4 C11 1.434(3) . ?
C5 C6 1.430(2) . ?
C5 N1 1.369(2) . ?
C6 C7 1.399(2) . ?
C6 N2 1.366(2) . ?
C7 C8 1.412(2) . ?
C7 C12 1.430(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.400(2) . ?
C10 H10 0.9500 . ?
C10 N2 1.337(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.355(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.406(3) . ?
C13 N3 1.332(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.367(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.410(3) . ?
C16 C17 1.402(2) . ?
C16 C23 1.433(3) . ?
C17 C18 1.424(2) . ?
C17 N3 1.371(2) . ?
C18 C19 1.405(2) . ?
C18 N4 1.370(2) . ?
C19 C20 1.407(3) . ?
C19 C24 1.436(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.369(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.404(2) . ?
C22 H22 0.9500 . ?
C22 N4 1.334(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.356(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.406(3) . ?
C25 N5 1.334(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.364(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.404(3) . ?
C28 C29 1.407(3) . ?
C28 C35 1.440(3) . ?
C29 C30 1.422(3) . ?
C29 N5 1.370(2) . ?
C30 C31 1.403(3) . ?
C30 N6 1.368(2) . ?
C31 C32 1.409(3) . ?
C31 C36 1.431(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.366(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.402(3) . ?
C34 H34 0.9500 . ?
C34 N6 1.336(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.349(4) . ?
C36 H36 0.9500 . ?
C37 Fe1 1.943(2) . ?
C37 N7 1.141(3) . ?
C38 Fe1 1.9500(19) . ?
C38 N8 1.146(3) . ?
C39 Fe1 1.9432(18) . ?
C39 N9 1.150(2) . ?
C40 Fe1 1.932(2) . ?
C40 N10 1.145(3) . ?
C41 Fe1 1.942(2) . ?
C41 N11 1.148(3) . ?
Fe1 N12A 1.66(3) . ?
Fe1 N12B 1.67(2) . ?
N1 Ru1 2.0638(14) . ?
N2 Ru1 2.0625(14) . ?
N3 Ru1 2.0802(14) . ?
N4 Ru1 2.0672(14) . ?
N5 Ru1 2.0666(15) . ?
N6 Ru1 2.0697(14) . ?
N12A O1A 1.13(3) . ?
N12B O1B 1.15(2) . ?
O2 H2A 0.81(3) . ?
O2 H2B 0.78(3) . ?
O3 H3A 0.80(3) . ?
O3 H3B 0.79(3) . ?
O4A H4AA 0.815(10) 3_656 ?
O4A H4AA 0.8149 . ?
O4A H4AB 0.8169 . ?
O4A H4AB 0.817(10) 3_656 ?
O4B H4AA 0.85(2) 3_656 ?
O4B H4BA 0.8503 . ?
O4B H4BB 0.8498 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 N10 0.95 2.47 3.267(2) 141.9 2_656 yes
C13 H13 N10 0.95 2.47 3.168(2) 130.3 2_556 yes
C22 H22 N11 0.95 2.51 3.186(3) 128.6 3_656 yes
C25 H25 N7 0.95 2.44 3.250(3) 142.6 . yes
O2 H2A N7 0.81(3) 2.09(3) 2.900(2) 178(3) . yes
O2 H2B N10 0.78(3) 2.09(3) 2.864(2) 169(3) 2_556 yes
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
C1 C2 C3 C4 -2.5(3) . . . . ?
C2 C1 N1 C5 0.7(2) . . . . ?
C2 C1 N1 Ru1 176.81(13) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C2 C3 C4 C11 -176.95(17) . . . . ?
C3 C4 C5 C6 -174.38(15) . . . . ?
C3 C4 C5 N1 1.8(2) . . . . ?
C3 C4 C11 C12 176.99(17) . . . . ?
C4 C5 C6 C7 -3.6(2) . . . . ?
C4 C5 C6 N2 173.87(14) . . . . ?
C4 C5 N1 C1 -2.5(2) . . . . ?
C4 C5 N1 Ru1 -179.24(12) . . . . ?
C4 C11 C12 C7 -2.0(3) . . . . ?
C5 C4 C11 C12 -0.7(3) . . . . ?
C5 C6 C7 C8 178.02(15) . . . . ?
C5 C6 C7 C12 0.9(2) . . . . ?
C5 C6 N2 C10 -176.80(14) . . . . ?
C5 C6 N2 Ru1 6.76(18) . . . . ?
C6 C5 N1 C1 173.78(14) . . . . ?
C6 C5 N1 Ru1 -2.92(17) . . . . ?
C6 C7 C8 C9 -1.7(3) . . . . ?
C6 C7 C12 C11 2.0(3) . . . . ?
C7 C6 N2 C10 0.6(2) . . . . ?
C7 C6 N2 Ru1 -175.87(13) . . . . ?
C7 C8 C9 C10 1.3(3) . . . . ?
C8 C7 C12 C11 -175.00(17) . . . . ?
C8 C9 C10 N2 0.0(3) . . . . ?
C9 C10 N2 C6 -1.0(2) . . . . ?
C9 C10 N2 Ru1 174.84(13) . . . . ?
C11 C4 C5 C6 3.5(2) . . . . ?
C11 C4 C5 N1 179.67(15) . . . . ?
C12 C7 C8 C9 175.32(17) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
C14 C13 N3 C17 -0.7(3) . . . . ?
C14 C13 N3 Ru1 -175.11(15) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C14 C15 C16 C23 179.1(2) . . . . ?
C15 C16 C17 C18 179.18(17) . . . . ?
C15 C16 C17 N3 -0.9(3) . . . . ?
C15 C16 C23 C24 179.8(2) . . . . ?
C16 C17 C18 C19 1.6(3) . . . . ?
C16 C17 C18 N4 -178.73(16) . . . . ?
C16 C17 N3 C13 1.4(3) . . . . ?
C16 C17 N3 Ru1 176.66(14) . . . . ?
C16 C23 C24 C19 0.5(3) . . . . ?
C17 C16 C23 C24 -0.9(3) . . . . ?
C17 C18 C19 C20 177.57(16) . . . . ?
C17 C18 C19 C24 -2.0(3) . . . . ?
C17 C18 N4 C22 -176.84(15) . . . . ?
C17 C18 N4 Ru1 1.42(19) . . . . ?
C18 C17 N3 C13 -178.74(16) . . . . ?
C18 C17 N3 Ru1 -3.46(19) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C18 C19 C24 C23 0.9(3) . . . . ?
C19 C18 N4 C22 2.8(2) . . . . ?
C19 C18 N4 Ru1 -178.96(13) . . . . ?
C19 C20 C21 C22 1.6(3) . . . . ?
C20 C19 C24 C23 -178.59(19) . . . . ?
C20 C21 C22 N4 -0.9(3) . . . . ?
C21 C22 N4 C18 -1.3(3) . . . . ?
C21 C22 N4 Ru1 -179.25(13) . . . . ?
C23 C16 C17 C18 -0.2(3) . . . . ?
C23 C16 C17 N3 179.66(17) . . . . ?
C24 C19 C20 C21 179.28(18) . . . . ?
C25 C26 C27 C28 1.2(3) . . . . ?
C26 C25 N5 C29 -1.5(3) . . . . ?
C26 C25 N5 Ru1 171.67(15) . . . . ?
C26 C27 C28 C29 -1.5(3) . . . . ?
C26 C27 C28 C35 178.9(2) . . . . ?
C27 C28 C29 C30 -179.63(18) . . . . ?
C27 C28 C29 N5 0.4(3) . . . . ?
C27 C28 C35 C36 -179.2(2) . . . . ?
C28 C29 C30 C31 -1.4(3) . . . . ?
C28 C29 C30 N6 179.45(16) . . . . ?
C28 C29 N5 C25 1.1(3) . . . . ?
C28 C29 N5 Ru1 -173.12(14) . . . . ?
C28 C35 C36 C31 -1.0(4) . . . . ?
C29 C28 C35 C36 1.2(3) . . . . ?
C29 C30 C31 C32 -178.67(18) . . . . ?
C29 C30 C31 C36 1.6(3) . . . . ?
C29 C30 N6 C34 176.55(15) . . . . ?
C29 C30 N6 Ru1 -6.05(19) . . . . ?
C30 C29 N5 C25 -178.85(16) . . . . ?
C30 C29 N5 Ru1 6.92(19) . . . . ?
C30 C31 C32 C33 1.7(3) . . . . ?
C30 C31 C36 C35 -0.4(3) . . . . ?
C31 C30 N6 C34 -2.6(3) . . . . ?
C31 C30 N6 Ru1 174.83(14) . . . . ?
C31 C32 C33 C34 -1.6(3) . . . . ?
C32 C31 C36 C35 179.9(2) . . . . ?
C32 C33 C34 N6 -0.7(3) . . . . ?
C33 C34 N6 C30 2.7(3) . . . . ?
C33 C34 N6 Ru1 -174.23(14) . . . . ?
C35 C28 C29 C30 0.0(3) . . . . ?
C35 C28 C29 N5 -179.97(18) . . . . ?
C36 C31 C32 C33 -178.6(2) . . . . ?
N1 C1 C2 C3 1.8(3) . . . . ?
N1 C5 C6 C7 179.96(14) . . . . ?
N1 C5 C6 N2 -2.6(2) . . . . ?
N2 C6 C7 C8 0.7(2) . . . . ?
N2 C6 C7 C12 -176.41(15) . . . . ?
N3 C13 C14 C15 -0.4(3) . . . . ?
N3 C17 C18 C19 -178.24(15) . . . . ?
N3 C17 C18 N4 1.4(2) . . . . ?
N4 C18 C19 C20 -2.0(3) . . . . ?
N4 C18 C19 C24 178.42(16) . . . . ?
N5 C25 C26 C27 0.4(3) . . . . ?
N5 C29 C30 C31 178.55(16) . . . . ?
N5 C29 C30 N6 -0.6(2) . . . . ?
N6 C30 C31 C32 0.4(3) . . . . ?
N6 C30 C31 C36 -179.30(18) . . . . ?
