#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/66/2016683.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2016683
loop_
_publ_author_name
'Ghazzali, Mohamed'
'Öhrström, Lars'
'Lincoln, Per'
'Langer, Vratislav'
_publ_section_title
;
 A three-dimensional net of Δ-tris(1,10-phenanthroline)ruthenium(II)
 in the dual-metal self-assembly of
 bis[tris(1,10-phenanthroline)ruthenium(II)]
 tetraisothiocyanatoiron(II) bis(perchlorate)
;
_journal_coeditor_code           LN3097
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m243
_journal_page_last               m245
_journal_paper_doi               10.1107/S0108270108015849
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ru (C12 H8 N2)3] [Fe (N C S)4] (Cl O4)2'
_chemical_formula_moiety
'2(C36 H24 N6 Ru 2+), C4 Fe N4 S4 2-, 2(Cl O4 -)'
_chemical_formula_sum            'C76 H48 Cl2 Fe N16 O8 Ru2 S4'
_chemical_formula_weight         1770.43
_chemical_name_systematic
;
bis[tris(1,10-phenantroline)ruthenium(II)] tetraisothiocyanatoiron(II)
bis(perchlorate)
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3292(5)
_cell_length_b                   13.3292(5)
_cell_length_c                   41.668(2)
_cell_measurement_reflns_used    8855
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      32.6
_cell_measurement_theta_min      2.116
_cell_volume                     7403.1(5)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SADABS (Sheldrick, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            132579
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.09
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.8831
_exptl_absorpt_correction_T_min  0.7010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       drop-like
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.379
_refine_diff_density_min         -0.605
_refine_ls_abs_structure_details 'Flack (1983), 3280 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         13662
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.112P)²+18.0779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.2001
_reflns_number_gt                11006
_reflns_number_total             13662
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ln3097.cif
_cod_data_source_block           I
_cod_database_code               2016683
_cod_database_fobs_code          2016683
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Ru Ru1 0.00142(2) 0.50005(2) -0.081681(6) 0.02065(8) Uani d . 1
N N1 -0.1155(2) 0.5144(3) -0.11409(7) 0.0227(6) Uani d . 1
N N2 -0.0188(3) 0.6535(3) -0.08102(7) 0.0235(6) Uani d . 1
N N3 -0.0821(3) 0.4877(3) -0.04003(7) 0.0235(6) Uani d . 1
N N4 0.1148(2) 0.4988(2) -0.04769(7) 0.0210(5) Uani d . 1
N N5 0.0161(3) 0.3470(2) -0.08874(7) 0.0221(6) Uani d . 1
N N6 0.0944(2) 0.4991(3) -0.12136(7) 0.0213(5) Uani d . 1
C C1 -0.1640(3) 0.4420(3) -0.13018(10) 0.0247(7) Uani d . 1
H H1 -0.1521 0.3740 -0.1245 0.030 Uiso calc R 1
C C2 -0.2309(3) 0.4627(4) -0.15477(9) 0.0294(8) Uani d . 1
H H2 -0.2645 0.4094 -0.1654 0.035 Uiso calc R 1
C C3 -0.2487(3) 0.5599(4) -0.16376(10) 0.0330(9) Uani d . 1
H H3 -0.2934 0.5744 -0.1809 0.040 Uiso calc R 1
C C4 -0.1997(3) 0.6381(3) -0.14722(9) 0.0278(8) Uani d . 1
C C5 -0.2117(4) 0.7422(4) -0.15443(10) 0.0334(9) Uani d . 1
H H5 -0.2534 0.7613 -0.1719 0.040 Uiso calc R 1
C C6 -0.1655(4) 0.8140(4) -0.13718(11) 0.0344(9) Uani d . 1
H H6 -0.1752 0.8826 -0.1425 0.041 Uiso calc R 1
C C7 -0.1017(3) 0.7874(3) -0.11080(10) 0.0278(8) Uani d . 1
C C8 -0.0544(4) 0.8581(3) -0.09106(12) 0.0332(9) Uani d . 1
H H8 -0.0634 0.9279 -0.0947 0.040 Uiso calc R 1
C C9 0.0055(4) 0.8250(3) -0.06614(11) 0.0343(9) Uani d . 1
H H9 0.0343 0.8716 -0.0516 0.041 Uiso calc R 1
C C10 0.0234(3) 0.7218(3) -0.06259(9) 0.0261(7) Uani d . 1
H H10 0.0680 0.7002 -0.0462 0.031 Uiso calc R 1
C C11 -0.0831(3) 0.6866(3) -0.10439(8) 0.0228(7) Uani d . 1
C C12 -0.1339(3) 0.6109(3) -0.12278(8) 0.0215(7) Uani d . 1
C C13 -0.1816(3) 0.4868(3) -0.03671(10) 0.0293(8) Uani d . 1
H H13 -0.2220 0.4907 -0.0554 0.035 Uiso calc R 1
C C14 -0.2287(4) 0.4802(4) -0.00686(11) 0.0366(10) Uani d . 1
H H14 -0.2998 0.4809 -0.0055 0.044 Uiso calc R 1
C C15 -0.1709(4) 0.4729(4) 0.02078(10) 0.0362(10) Uani d . 1
H H15 -0.2018 0.4673 0.0412 0.043 Uiso calc R 1
C C16 -0.0667(4) 0.4737(3) 0.01796(9) 0.0288(8) Uani d . 1
C C17 0.0029(4) 0.4671(4) 0.04486(9) 0.0328(9) Uani d . 1
H H17 -0.0232 0.4604 0.0660 0.039 Uiso calc R 1
C C18 0.1016(4) 0.4701(4) 0.04084(10) 0.0341(9) Uani d . 1
H H18 0.1441 0.4632 0.0590 0.041 Uiso calc R 1
C C19 0.1458(4) 0.4833(3) 0.00989(9) 0.0288(8) Uani d . 1
C C20 0.2493(4) 0.4922(4) 0.00404(11) 0.0349(9) Uani d . 1
H H20 0.2958 0.4882 0.0213 0.042 Uiso calc R 1
C C21 0.2823(4) 0.5065(4) -0.02669(11) 0.0350(9) Uani d . 1
H H21 0.3519 0.5147 -0.0309 0.042 Uiso calc R 1
C C22 0.2135(3) 0.5092(3) -0.05178(10) 0.0266(7) Uani d . 1
H H22 0.2381 0.5189 -0.0730 0.032 Uiso calc R 1
C C23 0.0809(3) 0.4870(3) -0.01695(9) 0.0228(7) Uani d . 1
C C24 -0.0255(3) 0.4821(3) -0.01318(9) 0.0253(7) Uani d . 1
C C25 0.1295(3) 0.5759(3) -0.13814(9) 0.0241(7) Uani d . 1
H H25 0.1142 0.6420 -0.1312 0.029 Uiso calc R 1
C C26 0.1886(4) 0.5631(3) -0.16577(9) 0.0302(8) Uani d . 1
H H26 0.2138 0.6199 -0.1770 0.036 Uiso calc R 1
C C27 0.2098(3) 0.4677(4) -0.17650(10) 0.0298(8) Uani d . 1
H H27 0.2502 0.4585 -0.1951 0.036 Uiso calc R 1
C C28 0.1721(3) 0.3845(3) -0.16013(9) 0.0247(7) Uani d . 1
C C29 0.1862(3) 0.2820(4) -0.17016(9) 0.0300(8) Uani d . 1
H H29 0.2262 0.2677 -0.1885 0.036 Uiso calc R 1
C C30 0.1429(3) 0.2057(3) -0.15363(9) 0.0265(8) Uani d . 1
H H30 0.1514 0.1388 -0.1611 0.032 Uiso calc R 1
C C31 0.0848(3) 0.2232(3) -0.12528(9) 0.0231(7) Uani d . 1
C C32 0.0397(3) 0.1461(3) -0.10724(10) 0.0258(7) Uani d . 1
H H32 0.0469 0.0779 -0.1134 0.031 Uiso calc R 1
C C33 -0.0151(3) 0.1716(3) -0.08045(10) 0.0290(8) Uani d . 1
H H33 -0.0458 0.1211 -0.0677 0.035 Uiso calc R 1
C C34 -0.0250(3) 0.2723(3) -0.07224(9) 0.0263(7) Uani d . 1
H H34 -0.0633 0.2886 -0.0537 0.032 Uiso calc R 1
C C35 0.0713(3) 0.3221(3) -0.11501(8) 0.0204(6) Uani d . 1
C C36 0.1136(3) 0.4034(3) -0.13286(8) 0.0193(6) Uani d . 1
Fe Fe1 0.17490(5) 0.17490(5) 0.0000 0.03210(19) Uani d S 1
N N7 0.2417(3) 0.2305(4) 0.03858(10) 0.0387(9) Uani d . 1
N N8 0.0262(3) 0.1903(4) 0.00471(10) 0.0441(10) Uani d . 1
S S1 0.31760(10) 0.34383(10) 0.08956(3) 0.0384(3) Uani d . 1
S S2 -0.18238(10) 0.19575(12) 0.00120(3) 0.0431(3) Uani d . 1
C C37 0.2749(4) 0.2766(4) 0.05993(10) 0.0318(8) Uani d . 1
C C38 -0.0618(4) 0.1903(4) 0.00332(10) 0.0348(9) Uani d . 1
Cl Cl1 0.0733(3) 0.8976(3) -0.17363(6) 0.0410(8) Uani d PD 0.586(9)
O O1 -0.0152(8) 0.9496(9) -0.1657(3) 0.107(4) Uiso d PD 0.586(9)
O O2 0.1061(9) 0.8901(8) -0.2067(2) 0.078(3) Uiso d PD 0.586(9)
O O3 0.0781(9) 0.7984(7) -0.1579(3) 0.075(3) Uiso d PD 0.586(9)
O O4 0.1549(7) 0.9532(6) -0.1583(2) 0.051(2) Uiso d PD 0.586(9)
Cl Cl1' 0.1134(4) 0.8651(3) -0.17511(8) 0.0388(10) Uani d PD 0.414(9)
O O1' 0.0514(8) 0.7903(6) -0.1628(2) 0.035(2) Uiso d PD 0.414(9)
O O2' 0.1266(10) 0.9480(9) -0.1536(3) 0.057(4) Uiso d PD 0.414(9)
O O3' 0.0584(11) 0.9107(10) -0.2037(3) 0.076(4) Uiso d PD 0.414(9)
O O4' 0.2062(8) 0.8256(10) -0.1863(3) 0.072(4) Uiso d PD 0.414(9)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N2 Ru1 N6 . . 95.44(13)
N2 Ru1 N3 . . 89.85(13)
N6 Ru1 N3 . . 173.56(13)
N2 Ru1 N5 . . 172.33(12)
N6 Ru1 N5 . . 79.85(13)
N3 Ru1 N5 . . 95.26(13)
N2 Ru1 N1 . . 79.56(13)
N6 Ru1 N1 . . 86.01(12)
N3 Ru1 N1 . . 98.58(12)
N5 Ru1 N1 . . 93.99(13)
N2 Ru1 N4 . . 95.39(13)
N6 Ru1 N4 . . 96.26(12)
N3 Ru1 N4 . . 79.55(13)
N5 Ru1 N4 . . 91.16(13)
N1 Ru1 N4 . . 174.67(13)
C1 N1 C12 . . 117.4(3)
C1 N1 Ru1 . . 128.5(3)
C12 N1 Ru1 . . 113.4(3)
C10 N2 C11 . . 117.4(4)
C10 N2 Ru1 . . 129.6(3)
C11 N2 Ru1 . . 113.0(3)
C13 N3 C24 . . 118.0(3)
C13 N3 Ru1 . . 128.5(3)
C24 N3 Ru1 . . 113.5(3)
C22 N4 C23 . . 117.3(3)
C22 N4 Ru1 . . 129.2(3)
C23 N4 Ru1 . . 113.6(3)
C34 N5 C35 . . 117.1(3)
C34 N5 Ru1 . . 128.8(3)
C35 N5 Ru1 . . 114.0(2)
C25 N6 C36 . . 117.6(3)
C25 N6 Ru1 . . 129.0(3)
C36 N6 Ru1 . . 113.1(2)
N1 C1 C2 . . 122.4(4)
N1 C1 H1 . . 118.8
C2 C1 H1 . . 118.8
C3 C2 C1 . . 120.2(4)
C3 C2 H2 . . 119.9
C1 C2 H2 . . 119.9
C2 C3 C4 . . 119.0(4)
C2 C3 H3 . . 120.5
C4 C3 H3 . . 120.5
C12 C4 C3 . . 117.2(4)
C12 C4 C5 . . 118.5(4)
C3 C4 C5 . . 124.3(4)
C6 C5 C4 . . 121.8(4)
C6 C5 H5 . . 119.1
C4 C5 H5 . . 119.1
C5 C6 C7 . . 120.3(4)
C5 C6 H6 . . 119.8
C7 C6 H6 . . 119.8
C11 C7 C8 . . 117.2(4)
C11 C7 C6 . . 119.4(4)
C8 C7 C6 . . 123.4(4)
C9 C8 C7 . . 119.1(4)
C9 C8 H8 . . 120.5
C7 C8 H8 . . 120.5
C8 C9 C10 . . 119.4(4)
C8 C9 H9 . . 120.3
C10 C9 H9 . . 120.3
N2 C10 C9 . . 122.9(4)
N2 C10 H10 . . 118.6
C9 C10 H10 . . 118.6
N2 C11 C7 . . 123.9(4)
N2 C11 C12 . . 116.7(3)
C7 C11 C12 . . 119.4(4)
N1 C12 C4 . . 123.7(4)
N1 C12 C11 . . 115.9(3)
C4 C12 C11 . . 120.3(4)
N3 C13 C14 . . 122.7(4)
N3 C13 H13 . . 118.6
C14 C13 H13 . . 118.6
C15 C14 C13 . . 119.6(4)
C15 C14 H14 . . 120.2
C13 C14 H14 . . 120.2
C14 C15 C16 . . 118.8(4)
C14 C15 H15 . . 120.6
C16 C15 H15 . . 120.6
C15 C16 C24 . . 117.7(4)
C15 C16 C17 . . 124.7(4)
C24 C16 C17 . . 117.6(4)
C18 C17 C16 . . 122.2(4)
C18 C17 H17 . . 118.9
C16 C17 H17 . . 118.9
C17 C18 C19 . . 121.7(4)
C17 C18 H18 . . 119.1
C19 C18 H18 . . 119.1
C20 C19 C23 . . 117.4(4)
C20 C19 C18 . . 124.8(4)
C23 C19 C18 . . 117.8(4)
C21 C20 C19 . . 119.3(4)
C21 C20 H20 . . 120.3
C19 C20 H20 . . 120.3
C20 C21 C22 . . 119.7(4)
C20 C21 H21 . . 120.2
C22 C21 H21 . . 120.2
N4 C22 C21 . . 123.5(4)
N4 C22 H22 . . 118.3
C21 C22 H22 . . 118.3
N4 C23 C19 . . 122.8(4)
N4 C23 C24 . . 115.9(3)
C19 C23 C24 . . 121.2(3)
N3 C24 C16 . . 123.2(4)
N3 C24 C23 . . 117.4(3)
C16 C24 C23 . . 119.3(4)
N6 C25 C26 . . 122.5(4)
N6 C25 H25 . . 118.8
C26 C25 H25 . . 118.8
C27 C26 C25 . . 119.5(4)
C27 C26 H26 . . 120.2
C25 C26 H26 . . 120.2
C26 C27 C28 . . 120.0(4)
C26 C27 H27 . . 120.0
C28 C27 H27 . . 120.0
C27 C28 C36 . . 117.0(4)
C27 C28 C29 . . 124.3(4)
C36 C28 C29 . . 118.6(4)
C30 C29 C28 . . 120.5(4)
C30 C29 H29 . . 119.7
C28 C29 H29 . . 119.7
C29 C30 C31 . . 121.7(4)
C29 C30 H30 . . 119.1
C31 C30 H30 . . 119.1
C35 C31 C32 . . 118.0(3)
C35 C31 C30 . . 118.5(4)
C32 C31 C30 . . 123.5(4)
C33 C32 C31 . . 118.6(4)
C33 C32 H32 . . 120.7
C31 C32 H32 . . 120.7
C32 C33 C34 . . 119.2(4)
C32 C33 H33 . . 120.4
C34 C33 H33 . . 120.4
N5 C34 C33 . . 123.9(4)
N5 C34 H34 . . 118.1
C33 C34 H34 . . 118.1
N5 C35 C31 . . 123.2(3)
N5 C35 C36 . . 116.5(3)
C31 C35 C36 . . 120.3(3)
N6 C36 C28 . . 123.2(3)
N6 C36 C35 . . 116.4(3)
C28 C36 C35 . . 120.4(3)
N7 Fe1 N7 . 7 108.8(3)
N7 Fe1 N8 . 7 113.82(19)
N7 Fe1 N8 7 7 109.06(18)
N7 Fe1 N8 . . 109.06(18)
N7 Fe1 N8 7 . 113.83(19)
N8 Fe1 N8 7 . 102.3(3)
C37 N7 Fe1 . . 170.0(4)
C38 N8 Fe1 . . 169.7(4)
N7 C37 S1 . . 177.8(5)
N8 C38 S2 . . 177.4(5)
O1 Cl1 O2 . . 120.5(7)
O1 Cl1 O4 . . 105.7(7)
O2 Cl1 O4 . . 103.1(6)
O1 Cl1 O3 . . 111.9(7)
O2 Cl1 O3 . . 110.4(7)
O4 Cl1 O3 . . 103.2(6)
O1' Cl1' O4' . . 111.9(7)
O1' Cl1' O2' . . 113.2(7)
O4' Cl1' O2' . . 112.6(8)
O1' Cl1' O3' . . 106.7(8)
O4' Cl1' O3' . . 108.0(8)
O2' Cl1' O3' . . 103.8(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N2 2.064(3) y
Ru1 N6 2.067(3) y
Ru1 N3 2.069(3) y
Ru1 N5 2.070(3) y
Ru1 N1 2.071(3) y
Ru1 N4 2.071(3) y
N1 C1 1.341(5) ?
N1 C12 1.358(5) ?
N2 C10 1.316(5) ?
N2 C11 1.370(5) ?
N3 C13 1.332(5) ?
N3 C24 1.351(5) ?
N4 C22 1.333(5) ?
N4 C23 1.368(4) ?
N5 C34 1.328(5) ?
N5 C35 1.360(5) ?
N6 C25 1.325(5) ?
N6 C36 1.387(5) ?
C1 C2 1.386(6) ?
C1 H1 0.9500 ?
C2 C3 1.368(7) ?
C2 H2 0.9500 ?
C3 C4 1.410(6) ?
C3 H3 0.9500 ?
C4 C12 1.392(5) ?
C4 C5 1.429(6) ?
C5 C6 1.346(7) ?
C5 H5 0.9500 ?
C6 C7 1.435(6) ?
C6 H6 0.9500 ?
C7 C11 1.393(6) ?
C7 C8 1.401(7) ?
C8 C9 1.382(7) ?
C8 H8 0.9500 ?
C9 C10 1.405(6) ?
C9 H9 0.9500 ?
C10 H10 0.9500 ?
C11 C12 1.436(5) ?
C13 C14 1.396(6) ?
C13 H13 0.9500 ?
C14 C15 1.389(7) ?
C14 H14 0.9500 ?
C15 C16 1.394(7) ?
C15 H15 0.9500 ?
C16 C24 1.413(5) ?
C16 C17 1.458(6) ?
C17 C18 1.327(7) ?
C17 H17 0.9500 ?
C18 C19 1.428(6) ?
C18 H18 0.9500 ?
C19 C20 1.406(7) ?
C19 C23 1.415(5) ?
C20 C21 1.367(7) ?
C20 H20 0.9500 ?
C21 C22 1.391(6) ?
C21 H21 0.9500 ?
C22 H22 0.9500 ?
C23 C24 1.429(6) ?
C25 C26 1.405(5) ?
C25 H25 0.9500 ?
C26 C27 1.378(7) ?
C26 H26 0.9500 ?
C27 C28 1.396(6) ?
C27 H27 0.9500 ?
C28 C36 1.400(5) ?
C28 C29 1.441(6) ?
C29 C30 1.357(6) ?
C29 H29 0.9500 ?
C30 C31 1.432(5) ?
C30 H30 0.9500 ?
C31 C35 1.397(5) ?
C31 C32 1.409(6) ?
C32 C33 1.377(6) ?
C32 H32 0.9500 ?
C33 C34 1.391(6) ?
C33 H33 0.9500 ?
C34 H34 0.9500 ?
C35 C36 1.430(5) ?
Fe1 N7 1.981(4) y
Fe1 N8 2.003(5) y
N7 C37 1.169(6) ?
N8 C38 1.175(7) ?
S1 C37 1.628(5) ?
S2 C38 1.611(5) ?
Cl1 O1 1.407(11) ?
Cl1 O2 1.450(9) ?
Cl1 O4 1.464(8) ?
Cl1 O3 1.476(10) ?
Cl1' O1' 1.394(9) ?
Cl1' O4' 1.423(12) ?
Cl1' O2' 1.433(10) ?
Cl1' O3' 1.525(11) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C30 H30 O2' 1_545 0.95 2.58 3.442(12) 150
C13 H13 O4 6_464 0.95 2.35 3.262(11) 160
C25 H25 O3 . 0.95 2.41 3.154(10) 135
C30 H30 O4 1_545 0.95 2.48 3.374(9) 157
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_site_symmetry_1
_geom_torsion
N2 Ru1 N1 C1 . -179.0(3)
N6 Ru1 N1 C1 . 84.7(3)
N3 Ru1 N1 C1 . -90.7(3)
N3 Ru1 N1 C12 . 99.0(3)
N5 Ru1 N1 C12 . -165.0(2)
N6 Ru1 N2 C10 . -101.6(4)
N3 Ru1 N2 C10 . 74.8(4)
N1 Ru1 N2 C10 . 173.5(4)
N4 Ru1 N2 C10 . -4.7(4)
N3 Ru1 N2 C11 . -108.1(3)
N1 Ru1 N2 C11 . -9.4(3)
N4 Ru1 N2 C11 . 172.4(3)
N2 Ru1 N3 C13 . 81.2(4)
N5 Ru1 N3 C13 . -93.1(4)
N1 Ru1 N3 C13 . 1.7(4)
N4 Ru1 N3 C13 . 176.7(4)
N2 Ru1 N3 C24 . -97.4(3)
N5 Ru1 N3 C24 . 88.3(3)
N1 Ru1 N3 C24 . -176.8(3)
N4 Ru1 N3 C24 . -1.9(3)
N2 Ru1 N4 C22 . -87.6(4)
N6 Ru1 N4 C22 . 8.5(4)
N3 Ru1 N4 C22 . -176.5(4)
N5 Ru1 N4 C22 . 88.4(4)
N6 Ru1 N4 C23 . -172.6(3)
N3 Ru1 N4 C23 . 2.4(3)
N5 Ru1 N4 C23 . -92.7(3)
N6 Ru1 N5 C34 . -179.1(4)
N3 Ru1 N5 C34 . 5.1(4)
N1 Ru1 N5 C34 . -93.9(4)
N4 Ru1 N5 C34 . 84.7(4)
N6 Ru1 N5 C35 . -3.0(2)
N3 Ru1 N5 C35 . -178.8(3)
N1 Ru1 N5 C35 . 82.2(3)
N4 Ru1 N5 C35 . -99.2(3)
N2 Ru1 N6 C25 . 3.0(3)
N5 Ru1 N6 C25 . 176.9(3)
N1 Ru1 N6 C25 . 82.1(3)
N4 Ru1 N6 C25 . -93.0(3)
N2 Ru1 N6 C36 . -170.7(2)
N5 Ru1 N6 C36 . 3.2(2)
N1 Ru1 N6 C36 . -91.6(3)
N4 Ru1 N6 C36 . 93.2(3)
C12 N1 C1 C2 . -0.2(5)
Ru1 N1 C1 C2 . -170.1(3)
N1 C1 C2 C3 . 0.9(6)
C1 C2 C3 C4 . -1.3(6)
C2 C3 C4 C12 . 1.2(6)
C2 C3 C4 C5 . 179.7(4)
C12 C4 C5 C6 . -3.6(7)
C3 C4 C5 C6 . 177.8(4)
C4 C5 C6 C7 . 0.3(7)
C5 C6 C7 C11 . 3.8(7)
C5 C6 C7 C8 . -177.4(5)
C11 C7 C8 C9 . -1.5(6)
C6 C7 C8 C9 . 179.8(4)
C7 C8 C9 C10 . 4.6(7)
C11 N2 C10 C9 . -0.3(6)
Ru1 N2 C10 C9 . 176.7(3)
C8 C9 C10 N2 . -3.8(7)
C10 N2 C11 C7 . 3.7(6)
Ru1 N2 C11 C7 . -173.8(3)
C10 N2 C11 C12 . -175.7(3)
Ru1 N2 C11 C12 . 6.8(4)
C8 C7 C11 N2 . -2.8(6)
C6 C7 C11 N2 . 176.0(4)
C8 C7 C11 C12 . 176.6(4)
C6 C7 C11 C12 . -4.6(6)
C1 N1 C12 C4 . 0.0(5)
Ru1 N1 C12 C4 . 171.4(3)
C1 N1 C12 C11 . 178.2(3)
Ru1 N1 C12 C11 . -10.4(4)
C3 C4 C12 N1 . -0.5(6)
C5 C4 C12 N1 . -179.1(4)
C3 C4 C12 C11 . -178.6(4)
C5 C4 C12 C11 . 2.8(6)
N2 C11 C12 N1 . 2.5(5)
C7 C11 C12 N1 . -176.9(3)
N2 C11 C12 C4 . -179.3(3)
C7 C11 C12 C4 . 1.3(5)
C24 N3 C13 C14 . 0.0(6)
Ru1 N3 C13 C14 . -178.5(3)
N3 C13 C14 C15 . -1.0(7)
C13 C14 C15 C16 . 1.0(7)
C14 C15 C16 C24 . -0.1(7)
C14 C15 C16 C17 . 179.7(5)
C15 C16 C17 C18 . -178.8(5)
C24 C16 C17 C18 . 0.9(7)
C16 C17 C18 C19 . 2.1(8)
C17 C18 C19 C20 . 176.7(5)
C17 C18 C19 C23 . -3.9(7)
C23 C19 C20 C21 . 1.8(7)
C18 C19 C20 C21 . -178.8(5)
C19 C20 C21 C22 . -1.9(7)
C23 N4 C22 C21 . 1.3(6)
Ru1 N4 C22 C21 . -179.8(3)
C20 C21 C22 N4 . 0.3(7)
C22 N4 C23 C19 . -1.4(6)
Ru1 N4 C23 C19 . 179.5(3)
C22 N4 C23 C24 . 176.4(4)
Ru1 N4 C23 C24 . -2.6(4)
C20 C19 C23 N4 . -0.1(6)
C18 C19 C23 N4 . -179.6(4)
C20 C19 C23 C24 . -177.9(4)
C18 C19 C23 C24 . 2.7(6)
C13 N3 C24 C16 . 1.0(6)
Ru1 N3 C24 C16 . 179.7(3)
C13 N3 C24 C23 . -177.7(4)
Ru1 N3 C24 C23 . 1.1(4)
C15 C16 C24 N3 . -0.9(6)
C17 C16 C24 N3 . 179.3(4)
C15 C16 C24 C23 . 177.7(4)
C17 C16 C24 C23 . -2.1(6)
N4 C23 C24 N3 . 1.1(5)
C19 C23 C24 N3 . 179.0(4)
N4 C23 C24 C16 . -177.6(3)
C19 C23 C24 C16 . 0.3(6)
C36 N6 C25 C26 . -3.2(6)
Ru1 N6 C25 C26 . -176.7(3)
N6 C25 C26 C27 . 1.4(7)
C25 C26 C27 C28 . 0.5(7)
C26 C27 C28 C36 . -0.4(6)
C26 C27 C28 C29 . 177.2(4)
C27 C28 C29 C30 . -176.9(4)
C36 C28 C29 C30 . 0.6(6)
C28 C29 C30 C31 . -2.1(6)
C29 C30 C31 C35 . 1.4(6)
C29 C30 C31 C32 . -179.2(4)
C35 C31 C32 C33 . -0.2(6)
C30 C31 C32 C33 . -179.6(4)
C31 C32 C33 C34 . 0.6(6)
C35 N5 C34 C33 . -0.4(6)
Ru1 N5 C34 C33 . 175.6(3)
C32 C33 C34 N5 . -0.3(7)
C34 N5 C35 C31 . 0.9(5)
Ru1 N5 C35 C31 . -175.7(3)
C34 N5 C35 C36 . 179.0(3)
Ru1 N5 C35 C36 . 2.4(4)
C32 C31 C35 N5 . -0.6(6)
C30 C31 C35 N5 . 178.9(3)
C32 C31 C35 C36 . -178.6(3)
C30 C31 C35 C36 . 0.8(5)
C25 N6 C36 C28 . 3.4(5)
Ru1 N6 C36 C28 . 177.9(3)
C25 N6 C36 C35 . -177.5(3)
Ru1 N6 C36 C35 . -2.9(4)
C27 C28 C36 N6 . -1.6(6)
C29 C28 C36 N6 . -179.3(4)
C27 C28 C36 C35 . 179.3(4)
C29 C28 C36 C35 . 1.6(6)
N5 C35 C36 N6 . 0.4(5)
C31 C35 C36 N6 . 178.5(3)
N5 C35 C36 C28 . 179.6(3)
C31 C35 C36 C28 . -2.3(5)
N7 Fe1 N7 C37 7 62(2)
N8 Fe1 N7 C37 7 -176(2)
N8 Fe1 N7 C37 . -63(2)
N7 Fe1 N8 C38 . -171(3)
N7 Fe1 N8 C38 7 67(3)
N8 Fe1 N8 C38 7 -50(3)
