#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/41/7014130.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_7014130
loop_
_publ_author_name
'Kepert, Christopher M.'
'Bond, Alan M.'
'Deacon, Glen B.'
'Spiccia, Leone'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 The synthesis and structure of heteroleptic tris(diimine)ruthenium(II)
 complexes.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1766
_journal_page_last               1774
_journal_paper_doi               10.1039/b401761g
_journal_year                    2004
_chemical_formula_sum            'C35.5 H35 Cl2 N7 O9.5 Ru'
_chemical_formula_weight         883.69
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             02-12-13
_audit_creation_method           Xtal3.6
_cell_angle_alpha                94.6510(10)
_cell_angle_beta                 95.8800(10)
_cell_angle_gamma                95.3650(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9560(10)
_cell_length_b                   12.1980(10)
_cell_length_c                   16.5730(10)
_cell_measurement_temperature    293
_cell_volume                     1785.6(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXan
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    teXan
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
Enraf Nonius CCD Diffractometer'
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_sigmaI/netI    .207
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7876
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .658
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.343
_refine_diff_density_min         -.561
_refine_ls_goodness_of_fit_all   1.093
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     538
_refine_ls_number_reflns         3566
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .17
_refine_ls_R_factor_gt           .064
_refine_ls_shift/su_max          .179
_refine_ls_shift/su_mean         .005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .14
_refine_ls_wR_factor_ref         .093
_reflns_d_resolution_high        .75
_reflns_d_resolution_low         6.377
_reflns_Friedel_coverage         0
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              18
_reflns_limit_l_min              -19
_reflns_number_gt                3566
_reflns_number_total             7876
_reflns_threshold_expression     'I    > 3.00 sig(I   )'
_cod_data_source_file            b401761g.txt
_cod_data_source_block           ck551a
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C35.5 H35 Cl2 N7 O9.5 Ru1'
_cod_database_code               7014130
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_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_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru .05115(8) .21581(6) .24808(4) .0324(4) Uani ? ? 1.00000 ? ?
Cl1 .5103(3) .2599(3) -.02097(17) .0572(16) Uani ? ? 1.00000 ? ?
Cl2 .2521(3) .6493(2) .38636(15) .0523(14) Uani ? ? 1.00000 ? ?
O1 -.2650(9) .8240(7) .2072(5) .072(5) Uani ? ? 1.00000 ? ?
O2 .513(2) .1390(17) -.0501(15) .122(15) Uani ? ? .50000 ? ?
O3 .589(3) .232(4) .0490(13) .17(3) Uani ? ? .50000 ? ?
O4 .648(2) .2916(12) .0212(10) .061(10) Uani ? ? .50000 ? ?
O5 .5898(16) .2583(12) -.0932(8) .055(8) Uani ? ? .50000 ? ?
O6 .402(2) .255(2) .0372(15) .119(17) Uani ? ? .50000 ? ?
O7 .3614(16) .2220(14) -.0345(10) .060(9) Uani ? ? .50000 ? ?
O8 .473(2) .329(2) -.0791(13) .121(16) Uani ? ? .50000 ? ?
O9 .510(3) .3833(19) .010(2) .15(2) Uani ? ? .50000 ? ?
O10 .262(3) .7082(17) .3209(12) .093(6) Uiso ? ? .50000 ? ?
O11 .1009(17) .6151(12) .3471(9) .060(4) Uiso ? ? .50000 ? ?
O12 .144(4) .584(3) .4121(19) .163(11) Uiso ? ? .50000 ? ?
O13 .316(2) .5533(15) .4123(11) .076(5) Uiso ? ? .50000 ? ?
O14 .378(3) .577(2) .3838(14) .104(7) Uiso ? ? .50000 ? ?
O15 .2654(12) .7283(9) .4545(5) .103(7) Uani ? ? 1.00000 ? ?
O16 .349(3) .6857(18) .3284(12) .094(6) Uiso ? ? .50000 ? ?
O17 .483(4) .047(3) .482(3) .18(3) Uani ? ? .50000 ? ?
N1 -.0430(8) .1533(6) .1336(4) .035(4) Uani ? ? 1.00000 ? ?
N2 .1291(8) .3378(6) .1805(4) .035(4) Uani ? ? 1.00000 ? ?
N3 -.1273(8) .3068(6) .2718(4) .036(4) Uani ? ? 1.00000 ? ?
N4 -.0587(14) .3239(9) .4139(6) .079(7) Uani ? ? 1.00000 ? ?
N5 .1569(9) .2856(6) .3607(5) .044(4) Uani ? ? 1.00000 ? ?
N6 -.0223(10) .0844(7) .3102(5) .049(5) Uani ? ? 1.00000 ? ?
N7 .2262(9) .1216(6) .2308(5) .042(4) Uani ? ? 1.00000 ? ?
C1 -.1338(10) .0584(8) .1107(6) .040(5) Uani ? ? 1.00000 ? ?
C2 -.1867(10) .0265(8) .0312(6) .041(5) Uani ? ? 1.00000 ? ?
C3 -.1505(10) .0898(8) -.0280(5) .041(5) Uani ? ? 1.00000 ? ?
C4 -.0537(10) .1904(7) -.0090(5) .034(4) Uani ? ? 1.00000 ? ?
C5 -.0099(10) .2652(8) -.0681(5) .040(5) Uani ? ? 1.00000 ? ?
C6 .0812(10) .3605(8) -.0438(6) .038(5) Uani ? ? 1.00000 ? ?
C7 .1342(9) .3872(7) .0416(5) .034(5) Uani ? ? 1.00000 ? ?
C8 .2293(10) .4844(7) .0722(6) .038(5) Uani ? ? 1.00000 ? ?
C9 .2638(10) .5063(7) .1533(5) .038(5) Uani ? ? 1.00000 ? ?
C10 .2144(10) .4320(7) .2068(5) .036(5) Uani ? ? 1.00000 ? ?
C11 .0873(9) .3172(7) .0986(5) .032(4) Uani ? ? 1.00000 ? ?
C12 -.0056(9) .2166(7) .0718(5) .029(4) Uani ? ? 1.00000 ? ?
C13 -.0707(12) .2330(9) -.1559(6) .052(6) Uani ? ? 1.00000 ? ?
C14 .1382(12) .4354(8) -.1021(6) .049(6) Uani ? ? 1.00000 ? ?
C15 -.2314(10) .3293(8) .2112(6) .039(5) Uani ? ? 1.00000 ? ?
C16 -.3529(11) .3856(8) .2220(6) .049(6) Uani ? ? 1.00000 ? ?
C17 -.3751(14) .4249(10) .3000(8) .066(7) Uani ? ? 1.00000 ? ?
C18 -.2741(18) .4036(10) .3623(8) .077(8) Uani ? ? 1.00000 ? ?
C19 -.1493(14) .3468(9) .3474(6) .056(6) Uani ? ? 1.00000 ? ?
C20 .0834(14) .3197(11) .4216(8) .067(7) Uani ? ? 1.00000 ? ?
C21 .164(2) .3454(10) .5061(7) .077(8) Uani ? ? 1.00000 ? ?
C22 .3125(16) .3327(11) .5140(8) .070(8) Uani ? ? 1.00000 ? ?
C23 .3879(15) .3095(10) .4539(8) .070(7) Uani ? ? 1.00000 ? ?
C24 .3058(13) .2847(9) .3803(7) .063(6) Uani ? ? 1.00000 ? ?
C25 -.1485(16) .0707(10) .3416(8) .078(8) Uani ? ? 1.00000 ? ?
C26 -.180(3) -.0131(16) .3967(12) .143(16) Uani ? ? 1.00000 ? ?
C27 -.055(3) -.0798(18) .4078(10) .123(15) Uani ? ? 1.00000 ? ?
C28 .066(3) -.0718(14) .3721(12) .129(14) Uani ? ? 1.00000 ? ?
C29 .0887(18) .0121(8) .3249(7) .079(8) Uani ? ? 1.00000 ? ?
C30 .2341(16) .0326(9) .2742(7) .067(7) Uani ? ? 1.00000 ? ?
C31 .351(2) -.0334(11) .2687(9) .089(9) Uani ? ? 1.00000 ? ?
C32 .4569(17) -.0101(12) .2189(11) .088(9) Uani ? ? 1.00000 ? ?
C33 .4481(11) .0769(10) .1737(7) .059(6) Uani ? ? 1.00000 ? ?
C34 .3316(10) .1408(8) .1817(6) .045(5) Uani ? ? 1.00000 ? ?
C35 -.3077(16) .7423(11) .2593(8) .080(8) Uani ? ? 1.00000 ? ?
C36 .425(5) -.071(3) .457(2) .13(3) Uani ? ? .50000 ? ?
H1 -.15790 .01200 .15270 .05200 Uiso ? ? 1.00000 ? ?
H2 -.25490 -.03869 .01719 .05300 Uiso ? ? 1.00000 ? ?
H3 -.18550 .06650 -.08361 .04900 Uiso ? ? 1.00000 ? ?
H4 .26610 .53250 .03570 .04400 Uiso ? ? 1.00000 ? ?
H5 .32499 .57290 .17440 .04600 Uiso ? ? 1.00000 ? ?
H6 .24170 .45090 .26380 .04600 Uiso ? ? 1.00000 ? ?
H7 -.03810 .16300 -.17231 .06200 Uiso ? ? 1.00000 ? ?
H8 -.17840 .22550 -.16011 .06200 Uiso ? ? 1.00000 ? ?
H9 -.03590 .28670 -.18830 .06200 Uiso ? ? 1.00000 ? ?
H10 .09770 .40930 -.15590 .05900 Uiso ? ? 1.00000 ? ?
H11 .24520 .44090 -.09770 .05900 Uiso ? ? 1.00000 ? ?
H12 .10720 .50730 -.08921 .05900 Uiso ? ? 1.00000 ? ?
H13 -.21580 .30430 .15609 .04700 Uiso ? ? 1.00000 ? ?
H14 -.42110 .39910 .17780 .06100 Uiso ? ? 1.00000 ? ?
H15 -.45860 .46220 .31089 .07600 Uiso ? ? 1.00000 ? ?
H16 -.28720 .42830 .41490 .08500 Uiso ? ? 1.00000 ? ?
H17 -.11130 .37390 .46570 .05900 Uiso ? ? 1.00000 ? ?
H18 .11130 .37090 .55090 .07600 Uiso ? ? 1.00000 ? ?
H19 .35430 .34130 .56659 .08300 Uiso ? ? 1.00000 ? ?
H20 .49190 .30931 .46250 .08700 Uiso ? ? 1.00000 ? ?
H21 .36180 .26380 .33590 .06800 Uiso ? ? 1.00000 ? ?
H22 -.22930 .11560 .32630 .10200 Uiso ? ? 1.00000 ? ?
H23 -.25730 -.03360 .42550 .12900 Uiso ? ? 1.00000 ? ?
H24 -.06030 -.13200 .44400 .10700 Uiso ? ? 1.00000 ? ?
H25 .13720 -.12340 .38140 .14300 Uiso ? ? 1.00000 ? ?
H26 .35930 -.09600 .29920 .09400 Uiso ? ? 1.00000 ? ?
H27 .53730 -.05680 .21790 .09200 Uiso ? ? 1.00000 ? ?
H28 .52270 .09210 .13680 .07700 Uiso ? ? 1.00000 ? ?
H29 .32550 .20420 .15230 .05900 Uiso ? ? 1.00000 ? ?
H30 -.41571 .71910 .25849 .05900 Uiso ? ? 1.00000 ? ?
H31 -.26310 .67580 .24600 .09600 Uiso ? ? 1.00000 ? ?
H32 -.27381 .76821 .31459 .09600 Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 71 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 70 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cl ? 0 4 .132 .159 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 14 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 19 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Ru ? 0 2 -1.42 .836 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Ru N2 . . . 79.5(3) ?
N1 Ru N3 . . . 94.7(3) ?
N1 Ru N5 . . . 176.3(3) ?
N1 Ru N6 . . . 97.7(3) ?
N1 Ru N7 . . . 87.2(3) ?
N2 Ru N3 . . . 88.8(3) ?
N2 Ru N5 . . . 97.0(3) ?
N2 Ru N6 . . . 175.8(3) ?
N2 Ru N7 . . . 94.2(3) ?
N3 Ru N5 . . . 86.5(3) ?
N3 Ru N6 . . . 94.5(3) ?
N3 Ru N7 . . . 176.7(3) ?
N5 Ru N6 . . . 85.7(3) ?
N5 Ru N7 . . . 91.7(3) ?
N6 Ru N7 . . . 82.5(3) ?
O2 Cl1 O4 . . . 105.5(10) ?
O2 Cl1 O6 . . . 102.5(14) ?
O2 Cl1 O8 . . . 116.5(14) ?
O3 Cl1 O5 . . . 116.2(13) ?
O3 Cl1 O7 . . . 116.9(15) ?
O3 Cl1 O9 . . . 95(2) ?
O4 Cl1 O6 . . . 107.4(12) ?
O4 Cl1 O8 . . . 112.7(11) ?
O5 Cl1 O7 . . . 115.0(9) ?
O5 Cl1 O9 . . . 106.4(14) ?
O6 Cl1 O8 . . . 111.3(14) ?
O7 Cl1 O9 . . . 103.7(12) ?
O10 Cl2 O12 . . . 134.6(16) ?
O10 Cl2 O14 . . . 104.5(14) ?
O10 Cl2 O15 . . . 105.7(10) ?
O11 Cl2 O13 . . . 108.1(10) ?
O11 Cl2 O15 . . . 116.7(8) ?
O11 Cl2 O16 . . . 110.5(10) ?
O12 Cl2 O14 . . . 102.3(18) ?
O12 Cl2 O15 . . . 94.9(14) ?
O13 Cl2 O15 . . . 107.6(8) ?
O13 Cl2 O16 . . . 102.8(12) ?
O14 Cl2 O15 . . . 115.3(9) ?
O15 Cl2 O16 . . . 110.1(9) ?
Ru N1 C1 . . . 128.9(6) ?
Ru N1 C12 . . . 114.8(5) ?
C1 N1 C12 . . . 116.2(7) ?
Ru N2 C10 . . . 128.0(6) ?
Ru N2 C11 . . . 114.2(5) ?
C10 N2 C11 . . . 117.8(7) ?
Ru N3 C15 . . . 121.8(6) ?
Ru N3 C19 . . . 123.0(7) ?
C15 N3 C19 . . . 115.2(8) ?
C19 N4 C20 . . . 128.4(12) ?
C19 N4 H17 . . . 100.1 ?
C20 N4 H17 . . . 118.1 ?
Ru N5 C20 . . . 123.7(7) ?
Ru N5 C24 . . . 121.2(7) ?
C20 N5 C24 . . . 114.4(9) ?
Ru N6 C25 . . . 126.8(8) ?
Ru N6 C29 . . . 112.7(8) ?
C25 N6 C29 . . . 120.1(10) ?
Ru N7 C30 . . . 116.6(8) ?
Ru N7 C34 . . . 125.9(7) ?
C30 N7 C34 . . . 117.5(9) ?
N1 C1 C2 . . . 122.3(9) ?
N1 C1 H1 . . . 117.3 ?
C2 C1 H1 . . . 120.3 ?
C1 C2 C3 . . . 120.5(8) ?
C1 C2 H2 . . . 120.4 ?
C3 C2 H2 . . . 118.9 ?
C2 C3 C4 . . . 120.6(8) ?
C2 C3 H3 . . . 120.4 ?
C4 C3 H3 . . . 119.0 ?
C3 C4 C5 . . . 124.8(8) ?
C3 C4 C12 . . . 115.4(8) ?
C5 C4 C12 . . . 119.8(7) ?
C4 C5 C6 . . . 120.5(8) ?
C4 C5 C13 . . . 117.0(8) ?
C6 C5 C13 . . . 122.5(9) ?
C5 C6 C7 . . . 119.7(9) ?
C5 C6 C14 . . . 122.6(8) ?
C7 C6 C14 . . . 117.5(8) ?
C6 C7 C8 . . . 123.5(8) ?
C6 C7 C11 . . . 119.7(7) ?
C8 C7 C11 . . . 116.8(8) ?
C7 C8 C9 . . . 119.2(9) ?
C7 C8 H4 . . . 119.5 ?
C9 C8 H4 . . . 121.3 ?
C8 C9 C10 . . . 120.9(8) ?
C8 C9 H5 . . . 119.6 ?
C10 C9 H5 . . . 119.5 ?
N2 C10 C9 . . . 121.8(7) ?
N2 C10 H6 . . . 120.1 ?
C9 C10 H6 . . . 118.0 ?
N2 C11 C7 . . . 123.3(7) ?
N2 C11 C12 . . . 116.9(8) ?
C7 C11 C12 . . . 119.7(7) ?
N1 C12 C4 . . . 124.9(7) ?
N1 C12 C11 . . . 114.5(7) ?
C4 C12 C11 . . . 120.6(8) ?
C5 C13 H7 . . . 108.6 ?
C5 C13 H8 . . . 108.7 ?
C5 C13 H9 . . . 109.8 ?
H7 C13 H8 . . . 108.6 ?
H7 C13 H9 . . . 110.6 ?
H8 C13 H9 . . . 110.5 ?
C6 C14 H10 . . . 110.2 ?
C6 C14 H11 . . . 110.2 ?
C6 C14 H12 . . . 108.5 ?
H10 C14 H11 . . . 110.0 ?
H10 C14 H12 . . . 109.1 ?
H11 C14 H12 . . . 108.9 ?
N3 C15 C16 . . . 125.3(9) ?
N3 C15 H13 . . . 116.9 ?
C16 C15 H13 . . . 117.8 ?
C15 C16 C17 . . . 118.9(10) ?
C15 C16 H14 . . . 121.7 ?
C17 C16 H14 . . . 119.5 ?
C16 C17 C18 . . . 117.7(12) ?
C16 C17 H15 . . . 122.2 ?
C18 C17 H15 . . . 120.1 ?
C17 C18 C19 . . . 121.0(12) ?
C17 C18 H16 . . . 119.2 ?
C19 C18 H16 . . . 119.8 ?
N3 C19 N4 . . . 120.9(11) ?
N3 C19 C18 . . . 122.0(10) ?
N4 C19 C18 . . . 116.8(10) ?
N4 C20 N5 . . . 122.6(11) ?
N4 C20 C21 . . . 116.5(12) ?
N5 C20 C21 . . . 120.6(11) ?
C20 C21 C22 . . . 115.6(12) ?
C20 C21 H18 . . . 121.2 ?
C22 C21 H18 . . . 123.1 ?
C21 C22 C23 . . . 124.2(13) ?
C21 C22 H19 . . . 112.8 ?
C23 C22 H19 . . . 123.0 ?
C22 C23 C24 . . . 115.8(13) ?
C22 C23 H20 . . . 120.2 ?
C24 C23 H20 . . . 123.9 ?
N5 C24 C23 . . . 128.9(11) ?
N5 C24 H21 . . . 115.4 ?
C23 C24 H21 . . . 115.7 ?
N6 C25 C26 . . . 123.3(15) ?
N6 C25 H22 . . . 119.7 ?
C26 C25 H22 . . . 116.9 ?
C25 C26 C27 . . . 110(2) ?
C25 C26 H23 . . . 136 ?
C27 C26 H23 . . . 113 ?
C26 C27 C28 . . . 126(2) ?
C26 C27 H24 . . . 118 ?
C28 C27 H24 . . . 116 ?
C27 C28 C29 . . . 119(2) ?
C27 C28 H25 . . . 119 ?
C29 C28 H25 . . . 123 ?
N6 C29 C28 . . . 120.7(16) ?
N6 C29 C30 . . . 114.3(9) ?
C28 C29 C30 . . . 124.8(15) ?
N7 C30 C29 . . . 112.1(10) ?
N7 C30 C31 . . . 120.7(12) ?
C29 C30 C31 . . . 127.0(11) ?
C30 C31 C32 . . . 119.8(13) ?
C30 C31 H26 . . . 122.0 ?
C32 C31 H26 . . . 118.2 ?
C31 C32 C33 . . . 120.0(14) ?
C31 C32 H27 . . . 117.2 ?
C33 C32 H27 . . . 122.8 ?
C32 C33 C34 . . . 118.3(12) ?
C32 C33 H28 . . . 119.7 ?
C34 C33 H28 . . . 122.0 ?
N7 C34 C33 . . . 123.7(10) ?
N7 C34 H29 . . . 116.5 ?
C33 C34 H29 . . . 119.7 ?
O1 C35 H30 . . . 117.5 ?
O1 C35 H31 . . . 110.1 ?
O1 C35 H32 . . . 109.9 ?
H30 C35 H31 . . . 105.1 ?
H30 C35 H32 . . . 105.3 ?
H31 C35 H32 . . . 108.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru N1 . . 2.051(7) ?
Ru N2 . . 2.048(7) ?
Ru N3 . . 2.081(8) ?
Ru N5 . . 2.082(7) ?
Ru N6 . . 2.067(8) ?
Ru N7 . . 2.058(8) ?
Cl1 O2 . . 1.52(2) ?
Cl1 O3 . . 1.38(3) ?
Cl1 O4 . . 1.359(19) ?
Cl1 O5 . . 1.455(15) ?
Cl1 O6 . . 1.44(2) ?
Cl1 O7 . . 1.359(14) ?
Cl1 O8 . . 1.36(3) ?
Cl1 O9 . . 1.55(2) ?
Cl2 O10 . . 1.35(2) ?
Cl2 O11 . . 1.449(14) ?
Cl2 O12 . . 1.32(3) ?
Cl2 O13 . . 1.43(2) ?
Cl2 O14 . . 1.50(3) ?
Cl2 O15 . . 1.412(9) ?
Cl2 O16 . . 1.43(2) ?
O1 C35 . . 1.422(16) ?
O17 C36 . . 1.48(5) ?
N1 C1 . . 1.355(11) ?
N1 C12 . . 1.382(11) ?
N2 C10 . . 1.335(11) ?
N2 C11 . . 1.366(11) ?
N3 C15 . . 1.362(12) ?
N3 C19 . . 1.348(12) ?
N4 C19 . . 1.363(15) ?
N4 C20 . . 1.272(17) ?
N4 H17 . . 1.175 ?
N5 C20 . . 1.321(16) ?
N5 C24 . . 1.341(14) ?
N6 C25 . . 1.294(17) ?
N6 C29 . . 1.405(17) ?
N7 C30 . . 1.353(14) ?
N7 C34 . . 1.324(13) ?
C1 C2 . . 1.367(13) ?
C1 H1 . . .960 ?
C2 C3 . . 1.342(14) ?
C2 H2 . . .954 ?
C3 C4 . . 1.428(12) ?
C3 H3 . . .954 ?
C4 C5 . . 1.450(13) ?
C4 C12 . . 1.367(11) ?
C5 C6 . . 1.363(12) ?
C5 C13 . . 1.507(12) ?
C6 C7 . . 1.447(12) ?
C6 C14 . . 1.479(14) ?
C7 C8 . . 1.419(12) ?
C7 C11 . . 1.395(13) ?
C8 C9 . . 1.348(13) ?
C8 H4 . . .938 ?
C9 C10 . . 1.392(13) ?
C9 H5 . . .956 ?
C10 H6 . . .954 ?
C11 C12 . . 1.428(11) ?
C13 H7 . . .956 ?
C13 H8 . . .955 ?
C13 H9 . . .932 ?
C14 H10 . . .946 ?
C14 H11 . . .949 ?
C14 H12 . . .958 ?
C15 C16 . . 1.359(14) ?
C15 H13 . . .968 ?
C16 C17 . . 1.383(16) ?
C16 H14 . . .940 ?
C17 C18 . . 1.359(19) ?
C17 H15 . . .936 ?
C18 C19 . . 1.40(2) ?
C18 H16 . . .921 ?
C20 C21 . . 1.503(17) ?
C21 C22 . . 1.35(2) ?
C21 H18 . . .964 ?
C22 C23 . . 1.29(2) ?
C22 H19 . . .906 ?
C23 C24 . . 1.355(16) ?
C23 H20 . . .928 ?
C24 H21 . . .963 ?
C25 C26 . . 1.45(3) ?
C25 H22 . . .973 ?
C26 C27 . . 1.45(4) ?
C26 H23 . . .91 ?
C27 C28 . . 1.28(4) ?
C27 H24 . . .91 ?
C28 C29 . . 1.35(2) ?
C28 H25 . . .95 ?
C29 C30 . . 1.63(2) ?
C30 C31 . . 1.39(2) ?
C31 C32 . . 1.34(2) ?
C31 H26 . . .953 ?
C32 C33 . . 1.35(2) ?
C32 H27 . . .960 ?
C33 C34 . . 1.370(15) ?
C33 H28 . . .966 ?
C34 H29 . . .950 ?
C35 H30 . . .980 ?
C35 H31 . . .957 ?
C35 H32 . . .953 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
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_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
