#------------------------------------------------------------------------------
#$Date: 2020-09-22 13:29:47 +0300 (Tue, 22 Sep 2020) $
#$Revision: 256620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/28/4312843.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_4312843
loop_
_publ_author_name
'Wei-Zhong Chen'
'Tong Ren'
_publ_contact_author_address
; Department of Chemistry 
  University of Miami 
  PO BOX 249118 
  Coral Gables, FL 33124-0431 
  USA 
;
_publ_contact_author_email       tren@miami.edu
_publ_contact_author_fax         '(305) 284-1880'
_publ_contact_author_name        'Dr. Ren, Tong'
_publ_contact_author_phone       '(305) 284-6617'
_publ_section_title
;
 Synthesis and Characterization of Ru2(DMBA)4X2 (X = CN, N3, N(CN)2, I):
 Controlling Structural, Redox, and Magnetic Properties with Axial Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8847
_journal_page_last               8852
_journal_paper_doi               10.1021/ic035106k
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C36 H44 I2 N8 Ru2'
_chemical_formula_weight         1044.74
_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                 96.4780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1989(6)
_cell_length_b                   17.3987(9)
_cell_length_c                   19.2319(10)
_cell_measurement_reflns_used    4212
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.22
_cell_volume                     4055.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21097
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    2.302
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8745
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
  SADABS, Absorption corrections using Bruker CCD based on the method of 
  Bob Blessing.  Acta Cryst. 1995, A51, 33 
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.437
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0900P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1693
_reflns_number_gt                4024
_reflns_number_total             7149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035106ksi20030918_032956_4.cif
_cod_data_source_block           compd4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

2020-09-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         835.79
_cod_original_formula_units_Z            5
_cod_original_formula_sum        'C28.80 H35.20 I1.60 N6.40 Ru1.60'
_cod_database_code               4312843
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
C1 C 0.3312(6) 1.0284(5) 0.3061(4) 0.058(2) Uani 1 1 d . . .
C2 C 0.2444(8) 0.9123(6) 0.2551(6) 0.099(3) Uani 1 1 d . . .
H2A H 0.1888 0.9262 0.2844 0.148 Uiso 1 1 calc R . .
H2B H 0.2773 0.8643 0.2708 0.148 Uiso 1 1 calc R . .
H2C H 0.2115 0.9072 0.2076 0.148 Uiso 1 1 calc R . .
C3 C 0.4178(8) 1.1380(5) 0.3641(5) 0.083(3) Uani 1 1 d . . .
H3A H 0.3428 1.1489 0.3715 0.124 Uiso 1 1 calc R . .
H3B H 0.4457 1.1788 0.3375 0.124 Uiso 1 1 calc R . .
H3C H 0.4621 1.1339 0.4085 0.124 Uiso 1 1 calc R . .
C4 C 0.2269(7) 1.0462(5) 0.3389(5) 0.064(2) Uani 1 1 d . . .
C5 C 0.1365(8) 1.0769(5) 0.2970(6) 0.084(3) Uani 1 1 d . . .
H5A H 0.1400 1.0874 0.2499 0.100 Uiso 1 1 calc R . .
C6 C 0.0413(8) 1.0912(6) 0.3280(7) 0.091(3) Uani 1 1 d . . .
H6A H -0.0193 1.1134 0.3019 0.109 Uiso 1 1 calc R . .
C7 C 0.0355(9) 1.0731(6) 0.3958(8) 0.094(4) Uani 1 1 d . . .
H7A H -0.0295 1.0823 0.4155 0.112 Uiso 1 1 calc R . .
C8 C 0.1217(9) 1.0423(6) 0.4351(6) 0.093(3) Uani 1 1 d . . .
H8A H 0.1165 1.0300 0.4816 0.112 Uiso 1 1 calc R . .
C9 C 0.5232(7) 0.8585(5) 0.3215(5) 0.067(2) Uani 1 1 d . . .
C10 C 0.2176(7) 1.0288(5) 0.4067(5) 0.075(3) Uani 1 1 d . . .
H10A H 0.2773 1.0073 0.4343 0.090 Uiso 1 1 calc R . .
C11 C 0.4982(9) 0.7889(6) 0.2114(5) 0.098(3) Uani 1 1 d . . .
H11A H 0.5177 0.7466 0.2425 0.147 Uiso 1 1 calc R . .
H11B H 0.5503 0.7924 0.1777 0.147 Uiso 1 1 calc R . .
H11C H 0.4256 0.7807 0.1877 0.147 Uiso 1 1 calc R . .
C12 C 0.5473(9) 0.9247(6) 0.4312(5) 0.088(3) Uani 1 1 d . . .
H12A H 0.5350 0.8737 0.4477 0.132 Uiso 1 1 calc R . .
H12B H 0.4907 0.9583 0.4443 0.132 Uiso 1 1 calc R . .
H12C H 0.6181 0.9427 0.4517 0.132 Uiso 1 1 calc R . .
C13 C 0.5306(9) 0.7840(6) 0.3598(5) 0.080(3) Uani 1 1 d . . .
C14 C 0.4408(11) 0.7433(7) 0.3735(7) 0.123(4) Uani 1 1 d . . .
H14A H 0.3704 0.7609 0.3574 0.148 Uiso 1 1 calc R . .
C15 C 0.4540(14) 0.6744(9) 0.4121(8) 0.141(6) Uani 1 1 d . . .
H15A H 0.3923 0.6470 0.4221 0.170 Uiso 1 1 calc R . .
C16 C 0.5535(15) 0.6486(8) 0.4341(7) 0.119(4) Uani 1 1 d . . .
H16A H 0.5610 0.6021 0.4580 0.143 Uiso 1 1 calc R . .
C17 C 0.6445(14) 0.6883(8) 0.4225(7) 0.125(5) Uani 1 1 d . . .
H17A H 0.7141 0.6700 0.4393 0.150 Uiso 1 1 calc R . .
C18 C 0.6338(10) 0.7550(7) 0.3864(6) 0.102(4) Uani 1 1 d . . .
H18A H 0.6969 0.7824 0.3789 0.123 Uiso 1 1 calc R . .
C19 C 0.6993(7) 0.9504(5) 0.1961(4) 0.061(2) Uani 1 1 d . . .
C20 C 0.6028(7) 0.9539(6) 0.0794(4) 0.080(3) Uani 1 1 d . . .
H20A H 0.6771 0.9499 0.0679 0.120 Uiso 1 1 calc R . .
H20B H 0.5700 1.0005 0.0602 0.120 Uiso 1 1 calc R . .
H20C H 0.5607 0.9106 0.0603 0.120 Uiso 1 1 calc R . .
C21 C 0.7976(7) 0.9456(6) 0.3120(5) 0.091(3) Uani 1 1 d . . .
H21A H 0.8524 0.9227 0.2864 0.136 Uiso 1 1 calc R . .
H21B H 0.7737 0.9087 0.3442 0.136 Uiso 1 1 calc R . .
H21C H 0.8285 0.9894 0.3374 0.136 Uiso 1 1 calc R . .
C22 C 0.8008(7) 0.9242(6) 0.1661(5) 0.067(2) Uani 1 1 d . . .
C23 C 0.8081(9) 0.8507(6) 0.1413(6) 0.087(3) Uani 1 1 d . . .
H23A H 0.7486 0.8174 0.1420 0.105 Uiso 1 1 calc R . .
C24 C 0.9022(11) 0.8257(7) 0.1154(6) 0.102(4) Uani 1 1 d . . .
H24A H 0.9061 0.7757 0.0989 0.123 Uiso 1 1 calc R . .
C25 C 0.9886(10) 0.8730(9) 0.1138(6) 0.109(4) Uani 1 1 d . . .
H25A H 1.0530 0.8551 0.0976 0.130 Uiso 1 1 calc R . .
C26 C 0.9825(9) 0.9465(8) 0.1355(7) 0.107(4) Uani 1 1 d . . .
H26A H 1.0413 0.9799 0.1326 0.128 Uiso 1 1 calc R . .
C27 C 0.8899(8) 0.9714(6) 0.1617(6) 0.087(3) Uani 1 1 d . . .
H27A H 0.8867 1.0219 0.1771 0.104 Uiso 1 1 calc R . .
C28 C 0.5075(7) 1.1250(5) 0.1809(5) 0.065(2) Uani 1 1 d . . .
C29 C 0.3325(8) 1.0894(7) 0.1197(6) 0.107(4) Uani 1 1 d . . .
H29A H 0.3338 1.1422 0.1053 0.161 Uiso 1 1 calc R . .
H29B H 0.2715 1.0814 0.1464 0.161 Uiso 1 1 calc R . .
H29C H 0.3246 1.0568 0.0792 0.161 Uiso 1 1 calc R . .
C30 C 0.6830(8) 1.1631(6) 0.2435(5) 0.090(3) Uani 1 1 d . . .
H30A H 0.6766 1.2030 0.2088 0.135 Uiso 1 1 calc R . .
H30B H 0.7479 1.1331 0.2389 0.135 Uiso 1 1 calc R . .
H30C H 0.6885 1.1856 0.2893 0.135 Uiso 1 1 calc R . .
C31 C 0.5007(7) 1.2008(6) 0.1426(5) 0.073(3) Uani 1 1 d . . .
C32 C 0.5252(9) 1.2022(7) 0.0733(5) 0.095(3) Uani 1 1 d . . .
H32A H 0.5446 1.1573 0.0514 0.114 Uiso 1 1 calc R . .
C33 C 0.5202(12) 1.2708(8) 0.0385(7) 0.131(5) Uani 1 1 d . . .
H33A H 0.5428 1.2730 -0.0061 0.157 Uiso 1 1 calc R . .
C34 C 0.4828(14) 1.3363(8) 0.0673(8) 0.143(6) Uani 1 1 d . . .
H34A H 0.4729 1.3811 0.0411 0.171 Uiso 1 1 calc R . .
C35 C 0.4606(12) 1.3348(7) 0.1337(9) 0.138(6) Uani 1 1 d . . .
H35A H 0.4396 1.3800 0.1544 0.166 Uiso 1 1 calc R . .
C36 C 0.4685(9) 1.2657(7) 0.1737(6) 0.102(4) Uani 1 1 d . . .
H36A H 0.4521 1.2652 0.2197 0.123 Uiso 1 1 calc R . .
I1 I 0.32641(7) 0.89256(6) 0.08599(4) 0.1231(4) Uani 1 1 d . . .
I2 I 0.70222(6) 1.09573(5) 0.41635(4) 0.0947(3) Uani 1 1 d . . .
N1 N 0.3308(5) 0.9731(4) 0.2592(3) 0.0637(18) Uani 1 1 d . . .
N2 N 0.4223(5) 1.0652(4) 0.3256(3) 0.0577(17) Uani 1 1 d . . .
N3 N 0.4997(6) 0.8591(4) 0.2510(4) 0.0660(19) Uani 1 1 d . . .
N4 N 0.5446(5) 0.9237(4) 0.3553(3) 0.0601(17) Uani 1 1 d . . .
N5 N 0.6035(5) 0.9547(4) 0.1560(3) 0.0644(18) Uani 1 1 d . . .
N6 N 0.7026(5) 0.9699(4) 0.2628(4) 0.0605(17) Uani 1 1 d . . .
N7 N 0.4349(5) 1.0711(4) 0.1626(3) 0.0658(19) Uani 1 1 d . . .
N8 N 0.5847(6) 1.1130(4) 0.2333(4) 0.0630(18) Uani 1 1 d . . .
Ru1 Ru 0.46288(5) 0.96239(4) 0.20356(3) 0.0571(2) Uani 1 1 d . . .
Ru2 Ru 0.56751(5) 1.02071(4) 0.29774(3) 0.0549(2) 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'
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
N2 C1 N1 119.5(7) . . ?
N2 C1 C4 120.7(7) . . ?
N1 C1 C4 119.8(7) . . ?
C10 C4 C5 119.6(9) . . ?
C10 C4 C1 121.3(8) . . ?
C5 C4 C1 119.0(8) . . ?
C6 C5 C4 117.8(10) . . ?
C7 C6 C5 120.7(10) . . ?
C8 C7 C6 121.0(10) . . ?
C7 C8 C10 119.9(11) . . ?
N4 C9 N3 119.7(8) . . ?
N4 C9 C13 120.5(8) . . ?
N3 C9 C13 119.7(8) . . ?
C4 C10 C8 120.9(10) . . ?
C14 C13 C18 117.1(10) . . ?
C14 C13 C9 123.1(10) . . ?
C18 C13 C9 119.8(10) . . ?
C13 C14 C15 119.9(13) . . ?
C16 C15 C14 120.3(14) . . ?
C15 C16 C17 121.3(14) . . ?
C18 C17 C16 119.4(14) . . ?
C17 C18 C13 121.9(12) . . ?
N6 C19 N5 118.5(7) . . ?
N6 C19 C22 121.1(7) . . ?
N5 C19 C22 120.4(8) . . ?
C23 C22 C27 117.0(9) . . ?
C23 C22 C19 120.4(9) . . ?
C27 C22 C19 122.6(9) . . ?
C22 C23 C24 120.7(10) . . ?
C25 C24 C23 120.4(11) . . ?
C24 C25 C26 120.2(11) . . ?
C25 C26 C27 119.6(11) . . ?
C26 C27 C22 122.0(11) . . ?
N7 C28 N8 119.8(8) . . ?
N7 C28 C31 119.7(8) . . ?
N8 C28 C31 120.5(8) . . ?
C36 C31 C32 120.6(10) . . ?
C36 C31 C28 121.1(9) . . ?
C32 C31 C28 118.4(9) . . ?
C33 C32 C31 118.7(11) . . ?
C34 C33 C32 121.8(12) . . ?
C35 C34 C33 119.0(13) . . ?
C34 C35 C36 121.6(12) . . ?
C31 C36 C35 118.1(11) . . ?
C1 N1 C2 120.1(7) . . ?
C1 N1 Ru1 118.9(5) . . ?
C2 N1 Ru1 120.2(6) . . ?
C1 N2 C3 119.3(7) . . ?
C1 N2 Ru2 118.2(5) . . ?
C3 N2 Ru2 122.4(5) . . ?
C9 N3 C11 120.9(8) . . ?
C9 N3 Ru1 117.7(6) . . ?
C11 N3 Ru1 121.4(6) . . ?
C9 N4 C12 119.0(8) . . ?
C9 N4 Ru2 118.2(6) . . ?
C12 N4 Ru2 122.8(6) . . ?
C19 N5 C20 119.1(7) . . ?
C19 N5 Ru1 118.3(6) . . ?
C20 N5 Ru1 122.6(5) . . ?
C19 N6 C21 119.0(7) . . ?
C19 N6 Ru2 119.4(5) . . ?
C21 N6 Ru2 121.1(6) . . ?
C28 N7 C29 120.5(8) . . ?
C28 N7 Ru1 118.4(6) . . ?
C29 N7 Ru1 120.9(7) . . ?
C28 N8 C30 120.5(7) . . ?
C28 N8 Ru2 118.2(6) . . ?
C30 N8 Ru2 121.2(6) . . ?
N5 Ru1 N1 174.8(3) . . ?
N5 Ru1 N3 89.3(3) . . ?
N1 Ru1 N3 89.6(3) . . ?
N5 Ru1 N7 90.1(3) . . ?
N1 Ru1 N7 90.5(3) . . ?
N3 Ru1 N7 174.9(3) . . ?
N5 Ru1 Ru2 87.84(19) . . ?
N1 Ru1 Ru2 87.04(19) . . ?
N3 Ru1 Ru2 87.8(2) . . ?
N7 Ru1 Ru2 87.1(2) . . ?
N5 Ru1 I1 93.47(19) . . ?
N1 Ru1 I1 91.67(19) . . ?
N3 Ru1 I1 93.3(2) . . ?
N7 Ru1 I1 91.8(2) . . ?
Ru2 Ru1 I1 178.28(4) . . ?
N6 Ru2 N8 89.9(3) . . ?
N6 Ru2 N4 89.2(3) . . ?
N8 Ru2 N4 175.4(3) . . ?
N6 Ru2 N2 174.3(3) . . ?
N8 Ru2 N2 90.7(3) . . ?
N4 Ru2 N2 89.7(3) . . ?
N6 Ru2 Ru1 86.98(19) . . ?
N8 Ru2 Ru1 87.5(2) . . ?
N4 Ru2 Ru1 88.01(19) . . ?
N2 Ru2 Ru1 87.36(18) . . ?
N6 Ru2 I2 92.63(19) . . ?
N8 Ru2 I2 92.0(2) . . ?
N4 Ru2 I2 92.55(19) . . ?
N2 Ru2 I2 93.03(18) . . ?
Ru1 Ru2 I2 179.32(4) . . ?
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 N2 1.300(10) . ?
C1 N1 1.319(10) . ?
C1 C4 1.514(11) . ?
C2 N1 1.489(11) . ?
C3 N2 1.472(10) . ?
C4 C10 1.356(12) . ?
C4 C5 1.396(12) . ?
C5 C6 1.387(14) . ?
C6 C7 1.350(15) . ?
C7 C8 1.336(15) . ?
C8 C10 1.365(12) . ?
C9 N4 1.319(10) . ?
C9 N3 1.354(10) . ?
C9 C13 1.489(12) . ?
C11 N3 1.438(11) . ?
C12 N4 1.457(10) . ?
C13 C14 1.354(14) . ?
C13 C18 1.399(14) . ?
C14 C15 1.411(16) . ?
C15 C16 1.317(19) . ?
C16 C17 1.347(17) . ?
C17 C18 1.352(15) . ?
C19 N6 1.323(10) . ?
C19 N5 1.327(10) . ?
C19 C22 1.495(11) . ?
C20 N5 1.472(10) . ?
C21 N6 1.473(11) . ?
C22 C23 1.372(12) . ?
C22 C27 1.371(12) . ?
C23 C24 1.372(14) . ?
C24 C25 1.340(15) . ?
C25 C26 1.350(15) . ?
C26 C27 1.359(14) . ?
C28 N7 1.310(11) . ?
C28 N8 1.316(11) . ?
C28 C31 1.509(12) . ?
C29 N7 1.452(11) . ?
C30 N8 1.478(10) . ?
C31 C36 1.357(12) . ?
C31 C32 1.398(13) . ?
C32 C33 1.366(14) . ?
C33 C34 1.368(16) . ?
C34 C35 1.335(17) . ?
C35 C36 1.423(15) . ?
I1 Ru1 2.9172(10) . ?
I2 Ru2 2.9600(9) . ?
N1 Ru1 2.041(6) . ?
N2 Ru2 2.059(6) . ?
N3 Ru1 2.043(7) . ?
N4 Ru2 2.055(7) . ?
N5 Ru1 2.038(6) . ?
N6 Ru2 2.049(6) . ?
N7 Ru1 2.062(7) . ?
N8 Ru2 2.053(7) . ?
Ru1 Ru2 2.3277(10) . ?
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
N2 C1 C4 C10 -68.4(12) . . . . ?
N1 C1 C4 C10 109.1(10) . . . . ?
N2 C1 C4 C5 115.6(10) . . . . ?
N1 C1 C4 C5 -66.9(11) . . . . ?
C10 C4 C5 C6 2.6(14) . . . . ?
C1 C4 C5 C6 178.7(8) . . . . ?
C4 C5 C6 C7 -2.5(15) . . . . ?
C5 C6 C7 C8 1.1(17) . . . . ?
C6 C7 C8 C10 0.1(17) . . . . ?
C5 C4 C10 C8 -1.4(14) . . . . ?
C1 C4 C10 C8 -177.4(8) . . . . ?
C7 C8 C10 C4 0.0(15) . . . . ?
N4 C9 C13 C14 105.8(12) . . . . ?
N3 C9 C13 C14 -77.6(13) . . . . ?
N4 C9 C13 C18 -71.1(12) . . . . ?
N3 C9 C13 C18 105.5(11) . . . . ?
C18 C13 C14 C15 -0.9(19) . . . . ?
C9 C13 C14 C15 -177.9(12) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
C14 C15 C16 C17 2(3) . . . . ?
C15 C16 C17 C18 -2(2) . . . . ?
C16 C17 C18 C13 -1(2) . . . . ?
C14 C13 C18 C17 1.7(18) . . . . ?
C9 C13 C18 C17 178.8(11) . . . . ?
N6 C19 C22 C23 115.6(10) . . . . ?
N5 C19 C22 C23 -64.6(12) . . . . ?
N6 C19 C22 C27 -64.6(13) . . . . ?
N5 C19 C22 C27 115.2(11) . . . . ?
C27 C22 C23 C24 2.0(15) . . . . ?
C19 C22 C23 C24 -178.3(9) . . . . ?
C22 C23 C24 C25 -0.2(17) . . . . ?
C23 C24 C25 C26 -2(2) . . . . ?
C24 C25 C26 C27 3(2) . . . . ?
C25 C26 C27 C22 -0.8(18) . . . . ?
C23 C22 C27 C26 -1.5(16) . . . . ?
C19 C22 C27 C26 178.8(10) . . . . ?
N7 C28 C31 C36 108.7(11) . . . . ?
N8 C28 C31 C36 -70.2(12) . . . . ?
N7 C28 C31 C32 -69.5(12) . . . . ?
N8 C28 C31 C32 111.7(11) . . . . ?
C36 C31 C32 C33 2.4(18) . . . . ?
C28 C31 C32 C33 -179.4(11) . . . . ?
C31 C32 C33 C34 -6(2) . . . . ?
C32 C33 C34 C35 7(3) . . . . ?
C33 C34 C35 C36 -4(3) . . . . ?
C32 C31 C36 C35 0.0(17) . . . . ?
C28 C31 C36 C35 -178.1(11) . . . . ?
C34 C35 C36 C31 1(2) . . . . ?
N2 C1 N1 C2 157.2(8) . . . . ?
C4 C1 N1 C2 -20.3(12) . . . . ?
N2 C1 N1 Ru1 -13.0(11) . . . . ?
C4 C1 N1 Ru1 169.5(6) . . . . ?
N1 C1 N2 C3 165.2(8) . . . . ?
C4 C1 N2 C3 -17.3(12) . . . . ?
N1 C1 N2 Ru2 -12.4(10) . . . . ?
C4 C1 N2 Ru2 165.0(6) . . . . ?
N4 C9 N3 C11 167.3(8) . . . . ?
C13 C9 N3 C11 -9.4(12) . . . . ?
N4 C9 N3 Ru1 -14.3(10) . . . . ?
C13 C9 N3 Ru1 169.0(7) . . . . ?
N3 C9 N4 C12 167.6(8) . . . . ?
C13 C9 N4 C12 -15.8(12) . . . . ?
N3 C9 N4 Ru2 -10.4(10) . . . . ?
C13 C9 N4 Ru2 166.3(7) . . . . ?
N6 C19 N5 C20 163.6(8) . . . . ?
C22 C19 N5 C20 -16.3(13) . . . . ?
N6 C19 N5 Ru1 -16.3(11) . . . . ?
C22 C19 N5 Ru1 163.9(6) . . . . ?
N5 C19 N6 C21 163.0(8) . . . . ?
C22 C19 N6 C21 -17.2(12) . . . . ?
N5 C19 N6 Ru2 -9.1(11) . . . . ?
C22 C19 N6 Ru2 170.7(6) . . . . ?
N8 C28 N7 C29 162.4(8) . . . . ?
C31 C28 N7 C29 -16.4(12) . . . . ?
N8 C28 N7 Ru1 -12.1(10) . . . . ?
C31 C28 N7 Ru1 169.1(6) . . . . ?
N7 C28 N8 C30 164.1(8) . . . . ?
C31 C28 N8 C30 -17.0(12) . . . . ?
N7 C28 N8 Ru2 -13.4(10) . . . . ?
C31 C28 N8 Ru2 165.4(6) . . . . ?
C19 N5 Ru1 N1 18(4) . . . . ?
C20 N5 Ru1 N1 -162(3) . . . . ?
C19 N5 Ru1 N3 -60.1(7) . . . . ?
C20 N5 Ru1 N3 120.0(7) . . . . ?
C19 N5 Ru1 N7 114.8(7) . . . . ?
C20 N5 Ru1 N7 -65.0(7) . . . . ?
C19 N5 Ru1 Ru2 27.7(6) . . . . ?
C20 N5 Ru1 Ru2 -152.1(7) . . . . ?
C19 N5 Ru1 I1 -153.4(6) . . . . ?
C20 N5 Ru1 I1 26.7(7) . . . . ?
C1 N1 Ru1 N5 35(4) . . . . ?
C2 N1 Ru1 N5 -135(3) . . . . ?
C1 N1 Ru1 N3 114.0(7) . . . . ?
C2 N1 Ru1 N3 -56.3(7) . . . . ?
C1 N1 Ru1 N7 -61.0(7) . . . . ?
C2 N1 Ru1 N7 128.8(7) . . . . ?
C1 N1 Ru1 Ru2 26.1(6) . . . . ?
C2 N1 Ru1 Ru2 -144.1(7) . . . . ?
C1 N1 Ru1 I1 -152.8(6) . . . . ?
C2 N1 Ru1 I1 37.0(7) . . . . ?
C9 N3 Ru1 N5 114.1(6) . . . . ?
C11 N3 Ru1 N5 -67.5(7) . . . . ?
C9 N3 Ru1 N1 -60.8(6) . . . . ?
C11 N3 Ru1 N1 117.6(7) . . . . ?
C9 N3 Ru1 N7 31(3) . . . . ?
C11 N3 Ru1 N7 -151(3) . . . . ?
C9 N3 Ru1 Ru2 26.2(6) . . . . ?
C11 N3 Ru1 Ru2 -155.4(7) . . . . ?
C9 N3 Ru1 I1 -152.5(6) . . . . ?
C11 N3 Ru1 I1 25.9(7) . . . . ?
C28 N7 Ru1 N5 -62.2(6) . . . . ?
C29 N7 Ru1 N5 123.4(8) . . . . ?
C28 N7 Ru1 N1 112.7(6) . . . . ?
C29 N7 Ru1 N1 -61.8(8) . . . . ?
C28 N7 Ru1 N3 21(3) . . . . ?
C29 N7 Ru1 N3 -154(3) . . . . ?
C28 N7 Ru1 Ru2 25.7(6) . . . . ?
C29 N7 Ru1 Ru2 -148.8(7) . . . . ?
C28 N7 Ru1 I1 -155.6(6) . . . . ?
C29 N7 Ru1 I1 29.9(7) . . . . ?
C19 N6 Ru2 N8 -63.4(6) . . . . ?
C21 N6 Ru2 N8 124.6(7) . . . . ?
C19 N6 Ru2 N4 112.1(6) . . . . ?
C21 N6 Ru2 N4 -59.9(7) . . . . ?
C19 N6 Ru2 N2 33(3) . . . . ?
C21 N6 Ru2 N2 -139(3) . . . . ?
C19 N6 Ru2 Ru1 24.0(6) . . . . ?
C21 N6 Ru2 Ru1 -147.9(7) . . . . ?
C19 N6 Ru2 I2 -155.4(6) . . . . ?
C21 N6 Ru2 I2 32.7(7) . . . . ?
C28 N8 Ru2 N6 113.4(6) . . . . ?
C30 N8 Ru2 N6 -64.2(7) . . . . ?
C28 N8 Ru2 N4 34(4) . . . . ?
C30 N8 Ru2 N4 -143(3) . . . . ?
C28 N8 Ru2 N2 -60.9(6) . . . . ?
C30 N8 Ru2 N2 121.5(7) . . . . ?
C28 N8 Ru2 Ru1 26.4(6) . . . . ?
C30 N8 Ru2 Ru1 -151.1(7) . . . . ?
C28 N8 Ru2 I2 -154.0(6) . . . . ?
C30 N8 Ru2 I2 28.5(7) . . . . ?
C9 N4 Ru2 N6 -62.7(6) . . . . ?
C12 N4 Ru2 N6 119.4(7) . . . . ?
C9 N4 Ru2 N8 17(4) . . . . ?
C12 N4 Ru2 N8 -161(3) . . . . ?
C9 N4 Ru2 N2 111.7(6) . . . . ?
C12 N4 Ru2 N2 -66.2(7) . . . . ?
C9 N4 Ru2 Ru1 24.3(6) . . . . ?
C12 N4 Ru2 Ru1 -153.6(7) . . . . ?
C9 N4 Ru2 I2 -155.3(6) . . . . ?
C12 N4 Ru2 I2 26.8(7) . . . . ?
C1 N2 Ru2 N6 16(3) . . . . ?
C3 N2 Ru2 N6 -161(2) . . . . ?
C1 N2 Ru2 N8 113.2(6) . . . . ?
C3 N2 Ru2 N8 -64.4(7) . . . . ?
C1 N2 Ru2 N4 -62.3(6) . . . . ?
C3 N2 Ru2 N4 120.2(7) . . . . ?
C1 N2 Ru2 Ru1 25.7(6) . . . . ?
C3 N2 Ru2 Ru1 -151.8(6) . . . . ?
C1 N2 Ru2 I2 -154.8(6) . . . . ?
C3 N2 Ru2 I2 27.6(6) . . . . ?
N5 Ru1 Ru2 N6 -21.8(3) . . . . ?
N1 Ru1 Ru2 N6 157.4(3) . . . . ?
N3 Ru1 Ru2 N6 67.6(3) . . . . ?
N7 Ru1 Ru2 N6 -111.9(3) . . . . ?
I1 Ru1 Ru2 N6 -161.6(14) . . . . ?
N5 Ru1 Ru2 N8 68.3(3) . . . . ?
N1 Ru1 Ru2 N8 -112.5(3) . . . . ?
N3 Ru1 Ru2 N8 157.7(3) . . . . ?
N7 Ru1 Ru2 N8 -21.9(3) . . . . ?
I1 Ru1 Ru2 N8 -71.5(14) . . . . ?
N5 Ru1 Ru2 N4 -111.1(3) . . . . ?
N1 Ru1 Ru2 N4 68.1(3) . . . . ?
N3 Ru1 Ru2 N4 -21.7(3) . . . . ?
N7 Ru1 Ru2 N4 158.8(3) . . . . ?
I1 Ru1 Ru2 N4 109.1(14) . . . . ?
N5 Ru1 Ru2 N2 159.1(3) . . . . ?
N1 Ru1 Ru2 N2 -21.7(3) . . . . ?
N3 Ru1 Ru2 N2 -111.4(3) . . . . ?
N7 Ru1 Ru2 N2 69.0(3) . . . . ?
I1 Ru1 Ru2 N2 19.3(14) . . . . ?
N5 Ru1 Ru2 I2 34(4) . . . . ?
N1 Ru1 Ru2 I2 -147(3) . . . . ?
N3 Ru1 Ru2 I2 123(3) . . . . ?
N7 Ru1 Ru2 I2 -56(4) . . . . ?
I1 Ru1 Ru2 I2 -106(3) . . . . ?
