#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/15/4301504.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_4301504
loop_
_publ_author_name
'Sofia Derossi'
'Lee Brammer'
'Christopher A. Hunter'
'Michael D. Ward'
_publ_contact_author
; 
        Prof. Mike Ward
        Department of Chemistry
        University of Sheffield
        SHEFFIELD
        S3 7HF
;
_publ_contact_author_email       m.d.ward@sheffield.ac.uk
_publ_contact_author_fax         '0114 2229346'
_publ_section_title
;
Halogen Bonded Supramolecular Assemblies of [Ru(bipy)(CN)4]2- Anions
and N-Methyl-Halopyridinium Cations in the Solid State and in Solution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1666
_journal_page_last               1677
_journal_paper_doi               10.1021/ic8021529
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C27 H23.5 I2 N8.5 Ru'
_chemical_formula_weight         821.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 91.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.885(4)
_cell_length_b                   9.5291(19)
_cell_length_c                   33.780(7)
_cell_measurement_temperature    100(2)
_cell_volume                     5755(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            74779
_diffrn_reflns_theta_full        27.07
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    2.724
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.236
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         12583
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0411P)²+26.1605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                9524
_reflns_number_total             12583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8021529_si_002_1.cif
_cod_data_source_block           imw904
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C27 H23.50 I2 N8.50 Ru'
_cod_database_code               4301504
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.54116(2) 0.62371(4) 0.883993(13) 0.01525(10) Uani 1 1 d . . .
C1 C 0.5858(3) 0.7324(6) 0.83921(16) 0.0183(12) Uani 1 1 d . . .
C2 C 0.6405(4) 0.6346(6) 0.91600(17) 0.0248(13) Uani 1 1 d . . .
C3 C 0.4457(3) 0.5899(6) 0.85154(16) 0.0202(12) Uani 1 1 d . . .
C4 C 0.5041(3) 0.8018(6) 0.90784(16) 0.0199(12) Uani 1 1 d . . .
N1 N 0.6096(3) 0.7938(5) 0.81285(15) 0.0236(11) Uani 1 1 d . . .
N2 N 0.6985(3) 0.6327(6) 0.93290(16) 0.0359(13) Uani 1 1 d . . .
N3 N 0.3924(3) 0.5530(6) 0.83357(15) 0.0312(12) Uani 1 1 d . . .
N4 N 0.4796(3) 0.9012(5) 0.92209(14) 0.0247(11) Uani 1 1 d . . .
N11 N 0.4929(3) 0.4938(5) 0.92654(13) 0.0175(9) Uani 1 1 d . . .
C12 C 0.5021(3) 0.3526(6) 0.92139(17) 0.0200(12) Uani 1 1 d . . .
C13 C 0.4684(4) 0.2558(6) 0.94666(18) 0.0279(14) Uani 1 1 d . . .
H13A H 0.4770 0.1602 0.9436 0.033 Uiso 1 1 calc R . .
C14 C 0.4224(4) 0.3032(7) 0.97607(18) 0.0323(15) Uani 1 1 d . . .
H14A H 0.3995 0.2400 0.9928 0.039 Uiso 1 1 calc R . .
C15 C 0.4111(4) 0.4466(7) 0.98016(19) 0.0334(16) Uani 1 1 d . . .
H15A H 0.3795 0.4811 0.9993 0.040 Uiso 1 1 calc R . .
C16 C 0.4478(3) 0.5374(6) 0.95518(17) 0.0243(13) Uani 1 1 d . . .
H16A H 0.4409 0.6333 0.9584 0.029 Uiso 1 1 calc R . .
N21 N 0.5720(2) 0.4207(5) 0.86542(13) 0.0171(9) Uani 1 1 d . . .
C22 C 0.5466(3) 0.3108(6) 0.88733(17) 0.0205(12) Uani 1 1 d . . .
C23 C 0.5622(3) 0.1719(6) 0.87659(17) 0.0220(12) Uani 1 1 d . . .
H23A H 0.5460 0.0983 0.8923 0.026 Uiso 1 1 calc R . .
C24 C 0.6010(3) 0.1442(6) 0.84343(19) 0.0265(14) Uani 1 1 d . . .
H24A H 0.6107 0.0521 0.8361 0.032 Uiso 1 1 calc R . .
C25 C 0.6257(3) 0.2554(6) 0.82066(19) 0.0291(14) Uani 1 1 d . . .
H25A H 0.6520 0.2389 0.7977 0.035 Uiso 1 1 calc R . .
C26 C 0.6107(3) 0.3913(6) 0.83260(18) 0.0236(13) Uani 1 1 d . . .
H26A H 0.6280 0.4654 0.8174 0.028 Uiso 1 1 calc R . .
Ru2 Ru 0.04952(2) 1.09155(4) 0.883560(13) 0.01554(10) Uani 1 1 d . . .
C5 C 0.1112(3) 1.1957(6) 0.84490(16) 0.0188(12) Uani 1 1 d . . .
C6 C 0.1428(3) 1.0769(6) 0.92021(17) 0.0226(12) Uani 1 1 d . . .
C7 C -0.0438(3) 1.1014(6) 0.84791(16) 0.0189(12) Uani 1 1 d . . .
C8 C 0.0155(3) 1.2693(6) 0.90815(16) 0.0199(12) Uani 1 1 d . . .
N5 N 0.1484(3) 1.2492(5) 0.82206(15) 0.0250(11) Uani 1 1 d . . .
N6 N 0.1959(3) 1.0630(7) 0.93961(17) 0.0390(14) Uani 1 1 d . . .
N7 N -0.0997(3) 1.1064(6) 0.82937(15) 0.0303(12) Uani 1 1 d . . .
N8 N -0.0087(3) 1.3704(5) 0.92186(15) 0.0279(12) Uani 1 1 d . . .
N31 N -0.0107(3) 0.9575(5) 0.92074(14) 0.0202(10) Uani 1 1 d . . .
C32 C -0.0068(3) 0.8184(6) 0.91228(16) 0.0195(12) Uani 1 1 d . . .
C33 C -0.0511(4) 0.7214(6) 0.93191(18) 0.0280(14) Uani 1 1 d . . .
H33A H -0.0483 0.6265 0.9257 0.034 Uiso 1 1 calc R . .
C34 C -0.0990(4) 0.7670(7) 0.96059(19) 0.0336(16) Uani 1 1 d . . .
H34A H -0.1293 0.7036 0.9736 0.040 Uiso 1 1 calc R . .
C35 C -0.1012(4) 0.9083(7) 0.96964(18) 0.0309(15) Uani 1 1 d . . .
H35A H -0.1328 0.9412 0.9890 0.037 Uiso 1 1 calc R . .
C36 C -0.0561(3) 0.9996(6) 0.94977(16) 0.0235(13) Uani 1 1 d . . .
H36A H -0.0568 1.0941 0.9566 0.028 Uiso 1 1 calc R . .
N41 N 0.0753(3) 0.8910(5) 0.86180(13) 0.0179(10) Uani 1 1 d . . .
C42 C 0.0443(3) 0.7792(6) 0.88024(18) 0.0247(13) Uani 1 1 d . . .
C43 C 0.0622(3) 0.6422(6) 0.87033(17) 0.0226(13) Uani 1 1 d . . .
H43A H 0.0420 0.5678 0.8843 0.027 Uiso 1 1 calc R . .
C44 C 0.1098(3) 0.6161(6) 0.83984(18) 0.0257(13) Uani 1 1 d . . .
H44A H 0.1218 0.5247 0.8327 0.031 Uiso 1 1 calc R . .
C45 C 0.1394(3) 0.7296(6) 0.82019(18) 0.0259(13) Uani 1 1 d . . .
H45A H 0.1711 0.7155 0.7992 0.031 Uiso 1 1 calc R . .
C46 C 0.1216(3) 0.8641(6) 0.83185(16) 0.0205(12) Uani 1 1 d . . .
H46A H 0.1424 0.9394 0.8185 0.025 Uiso 1 1 calc R . .
I1 I 0.38295(2) 0.90872(4) -0.008103(11) 0.02415(10) Uani 1 1 d . . .
N51 N 0.2516(3) 0.9733(5) 0.09602(15) 0.0269(11) Uani 1 1 d . . .
C52 C 0.2954(3) 0.9940(7) 0.06416(18) 0.0272(13) Uani 1 1 d . . .
H52A H 0.3115 1.0839 0.0578 0.033 Uiso 1 1 calc R . .
C53 C 0.3156(3) 0.8810(6) 0.04157(17) 0.0237(13) Uani 1 1 d . . .
C54 C 0.2944(4) 0.7465(7) 0.05259(19) 0.0303(14) Uani 1 1 d . . .
H54A H 0.3095 0.6690 0.0381 0.036 Uiso 1 1 calc R . .
C55 C 0.2502(4) 0.7292(7) 0.08542(18) 0.0294(14) Uani 1 1 d . . .
H55A H 0.2348 0.6401 0.0928 0.035 Uiso 1 1 calc R . .
C56 C 0.2298(4) 0.8435(7) 0.10661(19) 0.0300(14) Uani 1 1 d . . .
H56A H 0.2004 0.8321 0.1287 0.036 Uiso 1 1 calc R . .
C57 C 0.2308(4) 1.0949(7) 0.1205(2) 0.0346(15) Uani 1 1 d . . .
H57A H 0.2000 1.0638 0.1417 0.052 Uiso 1 1 calc R . .
H57B H 0.2035 1.1615 0.1044 0.052 Uiso 1 1 calc R . .
H57C H 0.2752 1.1384 0.1314 0.052 Uiso 1 1 calc R . .
I2 I 0.09960(2) 0.62038(4) 1.008223(11) 0.02459(10) Uani 1 1 d . . .
N61 N 0.2513(3) 0.6681(6) 0.91063(15) 0.0304(12) Uani 1 1 d . . .
C62 C 0.2062(4) 0.6951(7) 0.94245(19) 0.0332(15) Uani 1 1 d . . .
H62A H 0.2014 0.7857 0.9523 0.040 Uiso 1 1 calc R . .
C63 C 0.1688(3) 0.5858(7) 0.95902(18) 0.0307(15) Uani 1 1 d . . .
C64 C 0.1749(4) 0.4516(8) 0.9437(2) 0.0408(17) Uani 1 1 d . . .
H64A H 0.1492 0.3774 0.9549 0.049 Uiso 1 1 calc R . .
C65 C 0.2195(4) 0.4285(8) 0.9114(2) 0.0464(19) Uani 1 1 d . . .
H65A H 0.2235 0.3396 0.9003 0.056 Uiso 1 1 calc R . .
C66 C 0.2568(4) 0.5376(8) 0.8966(2) 0.0407(18) Uani 1 1 d . . .
H66A H 0.2880 0.5218 0.8756 0.049 Uiso 1 1 calc R . .
C67 C 0.2910(4) 0.7862(8) 0.8923(2) 0.0394(17) Uani 1 1 d . . .
H67A H 0.3197 0.7519 0.8707 0.059 Uiso 1 1 calc R . .
H67B H 0.3239 0.8293 0.9117 0.059 Uiso 1 1 calc R . .
H67C H 0.2553 0.8540 0.8826 0.059 Uiso 1 1 calc R . .
I3 I 0.79283(2) 1.06685(4) 0.767733(11) 0.02360(10) Uani 1 1 d . . .
N71 N 0.5972(3) 0.9423(5) 0.70028(16) 0.0269(11) Uani 1 1 d . . .
C72 C 0.6482(3) 0.9653(6) 0.72981(17) 0.0237(13) Uani 1 1 d . . .
H72A H 0.6397 0.9340 0.7554 0.028 Uiso 1 1 calc R . .
C73 C 0.7140(3) 1.0371(6) 0.72128(17) 0.0221(12) Uani 1 1 d . . .
C74 C 0.7251(3) 1.0833(6) 0.68265(17) 0.0257(13) Uani 1 1 d . . .
H74A H 0.7677 1.1344 0.6768 0.031 Uiso 1 1 calc R . .
C75 C 0.6724(4) 1.0525(7) 0.65329(18) 0.0280(14) Uani 1 1 d . . .
H75A H 0.6799 1.0808 0.6273 0.034 Uiso 1 1 calc R . .
C76 C 0.6089(4) 0.9798(7) 0.66255(18) 0.0284(14) Uani 1 1 d . . .
H76A H 0.5739 0.9566 0.6427 0.034 Uiso 1 1 calc R . .
C77 C 0.5249(3) 0.8787(7) 0.7115(2) 0.0359(16) Uani 1 1 d . . .
H77A H 0.5262 0.8588 0.7394 0.054 Uiso 1 1 calc R . .
H77B H 0.5170 0.7932 0.6969 0.054 Uiso 1 1 calc R . .
H77C H 0.4850 0.9431 0.7054 0.054 Uiso 1 1 calc R . .
I4 I 0.28661(2) 0.49979(4) 0.772381(11) 0.02316(9) Uani 1 1 d . . .
N81 N 0.1480(3) 0.5551(6) 0.66755(15) 0.0277(12) Uani 1 1 d . . .
C82 C 0.2024(3) 0.5645(6) 0.69591(18) 0.0246(13) Uani 1 1 d . . .
H82A H 0.2411 0.6287 0.6932 0.029 Uiso 1 1 calc R . .
C83 C 0.2008(3) 0.4799(6) 0.72874(17) 0.0223(12) Uani 1 1 d . . .
C84 C 0.1429(3) 0.3862(6) 0.73298(18) 0.0244(13) Uani 1 1 d . . .
H84A H 0.1412 0.3289 0.7552 0.029 Uiso 1 1 calc R . .
C85 C 0.0874(3) 0.3784(7) 0.70377(18) 0.0272(14) Uani 1 1 d . . .
H85A H 0.0479 0.3158 0.7062 0.033 Uiso 1 1 calc R . .
C86 C 0.0911(3) 0.4638(7) 0.67115(18) 0.0286(14) Uani 1 1 d . . .
H86A H 0.0540 0.4586 0.6514 0.034 Uiso 1 1 calc R . .
C87 C 0.1505(4) 0.6458(9) 0.6325(2) 0.048(2) Uani 1 1 d . . .
H87A H 0.1940 0.7045 0.6344 0.072 Uiso 1 1 calc R . .
H87B H 0.1064 0.7033 0.6311 0.072 Uiso 1 1 calc R . .
H87C H 0.1526 0.5888 0.6091 0.072 Uiso 1 1 calc R . .
C91 C 1.0035(4) 0.9784(7) 0.7519(2) 0.0348(16) Uani 1 1 d D . .
C90A C 1.0161(18) 0.829(2) 0.7441(10) 0.092(11) Uani 0.40 1 d PD A 2
C90B C 0.9769(6) 0.8472(13) 0.7667(4) 0.033(3) Uani 0.60 1 d PD A 1
N90A N 1.0323(14) 0.715(3) 0.7360(8) 0.113(10) Uani 0.40 1 d PD A 2
N90B N 0.9563(7) 0.7385(12) 0.7766(4) 0.066(4) Uani 0.60 1 d PD A 1
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C4 Ru1 C1 90.5(2) . . ?
C4 Ru1 C3 94.0(2) . . ?
C1 Ru1 C3 91.2(2) . . ?
C4 Ru1 C2 92.1(2) . . ?
C1 Ru1 C2 90.8(2) . . ?
C3 Ru1 C2 173.6(2) . . ?
C4 Ru1 N11 94.45(19) . . ?
C1 Ru1 N11 174.19(19) . . ?
C3 Ru1 N11 85.4(2) . . ?
C2 Ru1 N11 92.0(2) . . ?
C4 Ru1 N21 171.69(19) . . ?
C1 Ru1 N21 97.79(19) . . ?
C3 Ru1 N21 85.2(2) . . ?
C2 Ru1 N21 88.5(2) . . ?
N11 Ru1 N21 77.24(17) . . ?
N1 C1 Ru1 178.0(5) . . ?
N2 C2 Ru1 175.5(6) . . ?
N3 C3 Ru1 171.6(5) . . ?
N4 C4 Ru1 176.7(5) . . ?
C3 N3 I4 163.4(5) . . ?
C4 N4 I1 126.0(4) . 1_556 ?
C16 N11 C12 118.2(5) . . ?
C16 N11 Ru1 125.3(4) . . ?
C12 N11 Ru1 116.1(4) . . ?
N11 C12 C13 120.9(5) . . ?
N11 C12 C22 115.8(5) . . ?
C13 C12 C22 123.2(5) . . ?
C14 C13 C12 119.8(6) . . ?
C13 C14 C15 118.9(6) . . ?
C16 C15 C14 118.7(6) . . ?
N11 C16 C15 123.4(5) . . ?
C26 N21 C22 118.1(5) . . ?
C26 N21 Ru1 125.3(4) . . ?
C22 N21 Ru1 116.6(4) . . ?
N21 C22 C23 120.7(5) . . ?
N21 C22 C12 114.3(5) . . ?
C23 C22 C12 125.0(5) . . ?
C24 C23 C22 120.4(5) . . ?
C23 C24 C25 119.1(6) . . ?
C26 C25 C24 119.0(6) . . ?
N21 C26 C25 122.7(5) . . ?
C8 Ru2 C5 91.8(2) . . ?
C8 Ru2 C7 87.3(2) . . ?
C5 Ru2 C7 92.8(2) . . ?
C8 Ru2 C6 93.4(2) . . ?
C5 Ru2 C6 88.5(2) . . ?
C7 Ru2 C6 178.5(2) . . ?
C8 Ru2 N41 172.82(19) . . ?
C5 Ru2 N41 95.31(19) . . ?
C7 Ru2 N41 91.1(2) . . ?
C6 Ru2 N41 88.1(2) . . ?
C8 Ru2 N31 95.7(2) . . ?
C5 Ru2 N31 172.5(2) . . ?
C7 Ru2 N31 87.5(2) . . ?
C6 Ru2 N31 91.1(2) . . ?
N41 Ru2 N31 77.20(18) . . ?
N5 C5 Ru2 176.4(5) . . ?
N6 C6 Ru2 176.5(6) . . ?
N7 C7 Ru2 176.1(5) . . ?
N8 C8 Ru2 175.8(5) . . ?
C7 N7 I3 161.5(4) . 1_455 ?
C8 N8 I2 125.0(4) . 3_577 ?
C36 N31 C32 118.5(5) . . ?
C36 N31 Ru2 125.4(4) . . ?
C32 N31 Ru2 115.8(4) . . ?
N31 C32 C33 120.8(5) . . ?
N31 C32 C42 115.8(5) . . ?
C33 C32 C42 123.3(5) . . ?
C34 C33 C32 119.7(6) . . ?
C35 C34 C33 118.9(6) . . ?
C36 C35 C34 119.3(6) . . ?
N31 C36 C35 122.6(5) . . ?
C46 N41 C42 117.4(5) . . ?
C46 N41 Ru2 125.4(4) . . ?
C42 N41 Ru2 117.1(4) . . ?
N41 C42 C43 121.8(5) . . ?
N41 C42 C32 113.8(5) . . ?
C43 C42 C32 124.3(5) . . ?
C44 C43 C42 120.1(6) . . ?
C43 C44 C45 118.1(5) . . ?
C46 C45 C44 119.7(5) . . ?
N41 C46 C45 122.8(5) . . ?
C53 I1 N4 171.41(19) . 1_554 ?
C56 N51 C52 121.3(5) . . ?
C56 N51 C57 119.4(5) . . ?
C52 N51 C57 119.2(5) . . ?
N51 C52 C53 119.4(6) . . ?
C52 C53 C54 119.7(6) . . ?
C52 C53 I1 120.6(4) . . ?
C54 C53 I1 119.7(4) . . ?
C55 C54 C53 119.3(6) . . ?
C56 C55 C54 119.5(6) . . ?
N51 C56 C55 120.8(6) . . ?
C63 I2 N8 172.5(2) . 3_577 ?
C66 N61 C62 119.9(6) . . ?
C66 N61 C67 121.3(6) . . ?
C62 N61 C67 118.8(6) . . ?
C63 C62 N61 118.6(6) . . ?
C62 C63 C64 120.4(6) . . ?
C62 C63 I2 120.3(5) . . ?
C64 C63 I2 119.3(5) . . ?
C63 C64 C65 119.6(7) . . ?
C66 C65 C64 118.2(7) . . ?
N61 C66 C65 123.4(7) . . ?
C73 I3 N7 179.21(19) . 1_655 ?
C76 N71 C72 122.5(5) . . ?
C76 N71 C77 120.6(6) . . ?
C72 N71 C77 116.9(5) . . ?
N71 C72 C73 118.8(5) . . ?
C74 C73 C72 119.3(5) . . ?
C74 C73 I3 123.1(4) . . ?
C72 C73 I3 117.6(4) . . ?
C75 C74 C73 119.5(6) . . ?
C76 C75 C74 119.7(6) . . ?
N71 C76 C75 120.0(6) . . ?
C83 I4 N3 173.55(19) . . ?
C86 N81 C82 120.7(5) . . ?
C86 N81 C87 119.5(6) . . ?
C82 N81 C87 119.8(6) . . ?
N81 C82 C83 120.2(6) . . ?
C82 C83 C84 119.9(6) . . ?
C82 C83 I4 118.8(4) . . ?
C84 C83 I4 121.4(4) . . ?
C83 C84 C85 119.2(6) . . ?
C86 C85 C84 119.4(6) . . ?
N81 C86 C85 120.6(6) . . ?
C90B C91 C90A 43.0(16) . . ?
N90A C90A C91 173(4) . . ?
N90B C90B C91 176.3(14) . . ?
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 C4 1.999(6) . ?
Ru1 C1 2.016(6) . ?
Ru1 C3 2.029(6) . ?
Ru1 C2 2.057(7) . ?
Ru1 N11 2.100(4) . ?
Ru1 N21 2.111(4) . ?
C1 N1 1.157(7) . ?
C2 N2 1.170(8) . ?
C3 N3 1.170(8) . ?
C4 N4 1.155(7) . ?
N3 I4 2.809(5) . ?
N4 I1 2.963(5) 1_556 ?
N11 C16 1.342(7) . ?
N11 C12 1.367(7) . ?
C12 C13 1.404(8) . ?
C12 C22 1.472(8) . ?
C13 C14 1.383(8) . ?
C14 C15 1.389(9) . ?
C15 C16 1.386(8) . ?
N21 C26 1.353(7) . ?
N21 C22 1.367(7) . ?
C22 C23 1.403(8) . ?
C23 C24 1.359(8) . ?
C24 C25 1.389(9) . ?
C25 C26 1.385(8) . ?
Ru2 C8 1.989(6) . ?
Ru2 C5 1.997(6) . ?
Ru2 C7 2.033(6) . ?
Ru2 C6 2.054(6) . ?
Ru2 N41 2.103(4) . ?
Ru2 N31 2.108(5) . ?
C5 N5 1.151(7) . ?
C6 N6 1.147(8) . ?
C7 N7 1.166(8) . ?
C8 N8 1.159(7) . ?
N7 I3 2.820(6) 1_455 ?
N8 I2 2.905(5) 3_577 ?
N31 C36 1.351(7) . ?
N31 C32 1.359(7) . ?
C32 C33 1.396(8) . ?
C32 C42 1.484(8) . ?
C33 C34 1.382(8) . ?
C34 C35 1.381(9) . ?
C35 C36 1.374(8) . ?
N41 C46 1.349(7) . ?
N41 C42 1.360(7) . ?
C42 C43 1.388(8) . ?
C43 C44 1.377(8) . ?
C44 C45 1.382(8) . ?
C45 C46 1.381(8) . ?
I1 C53 2.109(6) . ?
I1 N4 2.963(5) 1_554 ?
N51 C56 1.348(8) . ?
N51 C52 1.363(7) . ?
N51 C57 1.478(8) . ?
C52 C53 1.374(8) . ?
C53 C54 1.391(9) . ?
C54 C55 1.389(8) . ?
C55 C56 1.359(9) . ?
I2 C63 2.125(6) . ?
I2 N8 2.905(5) 3_577 ?
N61 C66 1.335(9) . ?
N61 C62 1.386(8) . ?
N61 C67 1.477(8) . ?
C62 C63 1.366(9) . ?
C63 C64 1.385(10) . ?
C64 C65 1.388(9) . ?
C65 C66 1.338(10) . ?
I3 C73 2.099(6) . ?
I3 N7 2.820(6) 1_655 ?
N71 C76 1.346(8) . ?
N71 C72 1.351(8) . ?
N71 C77 1.486(8) . ?
C72 C73 1.398(8) . ?
C73 C74 1.397(8) . ?
C74 C75 1.381(9) . ?
C75 C76 1.374(9) . ?
I4 C83 2.107(6) . ?
N81 C86 1.347(8) . ?
N81 C82 1.349(8) . ?
N81 C87 1.467(9) . ?
C82 C83 1.372(8) . ?
C83 C84 1.378(8) . ?
C84 C85 1.382(9) . ?
C85 C86 1.373(9) . ?
C91 C90B 1.433(14) . ?
C91 C90A 1.467(19) . ?
C90A N90A 1.16(2) . ?
C90B N90B 1.152(14) . ?
