#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:05:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179775 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/71/7007136.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_7007136
loop_
_publ_author_name
'Hotze, Anna C. G.'
'Faiz, Jonathan A.'
'Mourtzis, Nikolaos'
'Pascu, Gabriel I.'
'Webber, Philip R. A.'
'Clarkson, Guy J.'
'Yannakopoulou, Konstantina'
'Pikramenou, Zoe'
'Hannon, Michael J.'
_publ_section_title
;
 Far-red luminescent ruthenium pyridylimine complexes; building blocks
 for multinuclear arrays.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3025
_journal_page_last               3034
_journal_paper_doi               10.1039/b518027a
_journal_year                    2006
_chemical_formula_sum            'C33 H27 B Cl F4 N5 Ru'
_chemical_formula_weight         716.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.061(8)
_cell_angle_beta                 110.294(10)
_cell_angle_gamma                104.768(11)
_cell_formula_units_Z            2
_cell_length_a                   11.0703(12)
_cell_length_b                   11.8803(13)
_cell_length_c                   13.2873(15)
_cell_measurement_reflns_used    7523
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.371
_cell_measurement_theta_min      2.909
_cell_volume                     1569.9(3)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_diffrn_measurement_method       'ω 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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10104
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.98
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.9045
_exptl_absorpt_correction_T_min  0.6988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.143
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         7236
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0635
_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)+(0.0656P)²+0.9993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1503
_reflns_number_gt                5155
_reflns_number_total             7236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b518027a.txt
_cod_data_source_block           nm4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007136
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.16618(4) 0.31461(3) -0.04389(3) 0.03040(13) Uani 1 1 d . . .
Cl1 Cl -0.03722(12) 0.29368(10) -0.00927(12) 0.0436(3) Uani 1 1 d . . .
N101 N 0.0858(4) 0.1541(3) -0.1413(3) 0.0321(9) Uani 1 1 d . . .
C102 C 0.0197(5) 0.1310(5) -0.2504(5) 0.0500(10) Uani 1 1 d . . .
H10A H 0.0012 0.1939 -0.2895 0.031(12) Uiso 1 1 d R . .
C103 C -0.0231(6) 0.0187(5) -0.3072(5) 0.0579(16) Uani 1 1 d . . .
H10B H -0.0612 0.0004 -0.3894 0.067(18) Uiso 1 1 d R . .
C104 C 0.0033(6) -0.0727(5) -0.2535(4) 0.0495(14) Uani 1 1 d . . .
H10C H -0.0242 -0.1495 -0.2918 0.047(15) Uiso 1 1 d R . .
C105 C 0.0714(5) -0.0519(4) -0.1413(4) 0.0372(11) Uani 1 1 d . . .
H10D H 0.0904 -0.1147 -0.1023 0.035(13) Uiso 1 1 d R . .
C106 C 0.1110(5) 0.0618(4) -0.0874(5) 0.0430(9) Uani 1 1 d . . .
C107 C 0.1848(5) 0.0920(4) 0.0306(5) 0.0447(10) Uani 1 1 d . . .
N108 N 0.2190(3) 0.2094(3) 0.0627(3) 0.0294(8) Uani 1 1 d . . .
C109 C 0.2835(5) 0.2552(4) 0.1681(4) 0.0378(11) Uani 1 1 d . . .
C110 C 0.3181(6) 0.1811(5) 0.2450(5) 0.0526(15) Uani 1 1 d . . .
H11A H 0.3486 0.2184 0.3152 0.058(17) Uiso 1 1 d R . .
C111 C 0.2863(6) 0.0611(5) 0.2127(4) 0.0468(13) Uani 1 1 d . . .
H11B H 0.3121 0.0107 0.2649 0.062(18) Uiso 1 1 d R . .
C112 C 0.2181(5) 0.0156(4) 0.1048(4) 0.0345(11) Uani 1 1 d . . .
H11C H 0.1943 -0.0664 0.0822 0.059(17) Uiso 1 1 d R . .
C113 C 0.3069(5) 0.3827(4) 0.1872(4) 0.0383(12) Uani 1 1 d . . .
N114 N 0.2640(4) 0.4338(3) 0.0958(4) 0.0382(10) Uani 1 1 d . . .
C115 C 0.2783(5) 0.5517(4) 0.1062(5) 0.0445(14) Uani 1 1 d . . .
H11D H 0.2486 0.5863 0.0421 0.07(2) Uiso 1 1 d R . .
C116 C 0.3368(5) 0.6198(4) 0.2074(5) 0.0430(9) Uani 1 1 d . . .
H11E H 0.3437 0.7013 0.2108 0.08(2) Uiso 1 1 d R . .
C117 C 0.3825(5) 0.5703(4) 0.2973(5) 0.0447(10) Uani 1 1 d . . .
H11F H 0.4249 0.6185 0.3656 0.063(18) Uiso 1 1 d R . .
C118 C 0.3674(6) 0.4486(5) 0.2891(5) 0.0532(15) Uani 1 1 d . . .
H11G H 0.3980 0.4140 0.3531 0.045(16) Uiso 1 1 d R . .
N201 N 0.1215(4) 0.4274(3) -0.1578(4) 0.0400(10) Uani 1 1 d . . .
C202 C 0.0216(6) 0.4779(5) -0.1809(5) 0.0500(10) Uani 1 1 d . . .
H20A H -0.0377 0.4629 -0.1425 0.08(2) Uiso 1 1 d R . .
C203 C -0.0007(7) 0.5498(5) -0.2598(6) 0.0628(12) Uani 1 1 d . . .
H20B H -0.0733 0.5833 -0.2752 0.10(3) Uiso 1 1 d R . .
C204 C 0.0807(6) 0.5710(5) -0.3209(5) 0.0540(11) Uani 1 1 d . . .
H20C H 0.0627 0.6151 -0.3799 0.12(3) Uiso 1 1 d R . .
C205 C 0.1864(6) 0.5210(5) -0.2957(5) 0.0582(11) Uani 1 1 d . . .
H20D H 0.2456 0.5347 -0.3341 0.049(15) Uiso 1 1 d R . .
C206 C 0.2050(5) 0.4517(4) -0.2138(4) 0.0396(12) Uani 1 1 d . . .
C207 C 0.3125(5) 0.3957(4) -0.1789(4) 0.0365(11) Uani 1 1 d . . .
H20E H 0.3747 0.4014 -0.2142 0.044(14) Uiso 1 1 d R . .
N208 N 0.3188(4) 0.3383(3) -0.0984(3) 0.0327(9) Uani 1 1 d . . .
C209 C 0.4170(4) 0.2737(4) -0.0655(4) 0.0339(11) Uani 1 1 d . . .
C210 C 0.5070(5) 0.2951(5) 0.0400(5) 0.0439(13) Uani 1 1 d . . .
H21A H 0.5062 0.3537 0.0901 0.050(16) Uiso 1 1 d R . .
C211 C 0.5988(5) 0.2306(5) 0.0732(5) 0.0543(15) Uani 1 1 d . . .
H21B H 0.6623 0.2465 0.1454 0.07(2) Uiso 1 1 d R . .
C212 C 0.5979(6) 0.1429(5) 0.0006(6) 0.0582(11) Uani 1 1 d . . .
H21C H 0.6597 0.0978 0.0238 0.09(2) Uiso 1 1 d R . .
C213 C 0.5075(6) 0.1219(5) -0.1048(6) 0.0628(12) Uani 1 1 d . . .
H21D H 0.5071 0.0623 -0.1545 0.10(2) Uiso 1 1 d R . .
C214 C 0.4166(6) 0.1877(5) -0.1389(5) 0.0540(11) Uani 1 1 d . . .
H21E H 0.3549 0.1736 -0.2117 0.07(2) Uiso 1 1 d R . .
B10 B 0.2645(8) 0.3089(9) 0.5182(5) 0.075(3) Uani 1 1 d D . .
F11 F 0.3249(5) 0.4261(5) 0.5564(5) 0.1227(19) Uani 1 1 d D A .
F12A F 0.356(7) 0.266(5) 0.493(9) 0.146(3) Uani 0.20(4) 1 d PD A 1
F13A F 0.162(7) 0.307(5) 0.421(4) 0.138(4) Uani 0.20(4) 1 d PD A 1
F14A F 0.201(5) 0.231(3) 0.566(4) 0.109(4) Uani 0.20(4) 1 d PD A 1
F12 F 0.3509(19) 0.2649(14) 0.488(2) 0.146(3) Uani 0.80(4) 1 d PD A 2
F13 F 0.1508(16) 0.2975(15) 0.4358(11) 0.138(4) Uani 0.80(4) 1 d PD A 2
F14 F 0.2482(18) 0.2597(13) 0.6063(13) 0.109(4) Uani 0.80(4) 1 d PD A 2
C1 C 0.805(2) 0.151(3) 0.4510(18) 0.156(12) Uani 0.552(10) 1 d PG B 1
H1A H 0.8865 0.1794 0.4386 0.187 Uiso 0.552(10) 1 calc PR B 1
C2 C 0.759(3) 0.2286(15) 0.4986(16) 0.20(2) Uani 0.552(10) 1 d PG B 1
H2A H 0.8080 0.3093 0.5187 0.241 Uiso 0.552(10) 1 calc PR B 1
C3 C 0.640(3) 0.188(3) 0.5169(13) 0.21(2) Uani 0.552(10) 1 d PG B 1
H3A H 0.6078 0.2404 0.5494 0.246 Uiso 0.552(10) 1 calc PR B 1
C4 C 0.5674(17) 0.070(3) 0.4876(16) 0.187(17) Uani 0.552(10) 1 d PG B 1
H4A H 0.4861 0.0416 0.5000 0.225 Uiso 0.552(10) 1 calc PR B 1
C5 C 0.614(3) -0.0075(17) 0.4399(14) 0.161(11) Uani 0.552(10) 1 d PG B 1
H5A H 0.5646 -0.0882 0.4199 0.193 Uiso 0.552(10) 1 calc PR B 1
C6 C 0.733(3) 0.033(2) 0.4217(13) 0.127(9) Uani 0.552(10) 1 d PG B 1
H6A H 0.7648 -0.0193 0.3892 0.153 Uiso 0.552(10) 1 calc PR B 1
C7 C 0.8834(8) 0.1748(9) 0.4744(9) 0.059(5) Uani 0.448(10) 1 d PG B 2
H7A H 0.9598 0.1475 0.4844 0.071 Uiso 0.448(10) 1 calc PR B 2
C8 C 0.8976(8) 0.2811(8) 0.5309(7) 0.050(4) Uani 0.448(10) 1 d PG B 2
H8A H 0.9837 0.3265 0.5795 0.060 Uiso 0.448(10) 1 calc PR B 2
C9 C 0.7858(11) 0.3210(9) 0.5162(8) 0.066(5) Uani 0.448(10) 1 d PG B 2
H9A H 0.7955 0.3937 0.5548 0.079 Uiso 0.448(10) 1 calc PR B 2
C10 C 0.6598(9) 0.2545(12) 0.4450(10) 0.087(7) Uani 0.448(10) 1 d PG B 2
H10E H 0.5834 0.2818 0.4350 0.104 Uiso 0.448(10) 1 calc PR B 2
C11 C 0.6456(8) 0.1482(12) 0.3886(11) 0.112(9) Uani 0.448(10) 1 d PG B 2
H11H H 0.5595 0.1028 0.3400 0.134 Uiso 0.448(10) 1 calc PR B 2
C12 C 0.7574(10) 0.1083(9) 0.4033(11) 0.079(7) Uani 0.448(10) 1 d PG B 2
H12B H 0.7477 0.0357 0.3647 0.095 Uiso 0.448(10) 1 calc PR B 2
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
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
N108 Ru1 N208 99.07(15) . . ?
N108 Ru1 N114 79.61(16) . . ?
N208 Ru1 N114 98.32(15) . . ?
N108 Ru1 N101 79.01(15) . . ?
N208 Ru1 N101 86.13(15) . . ?
N114 Ru1 N101 158.59(16) . . ?
N108 Ru1 N201 176.50(15) . . ?
N208 Ru1 N201 77.46(15) . . ?
N114 Ru1 N201 100.31(17) . . ?
N101 Ru1 N201 101.10(16) . . ?
N108 Ru1 Cl1 89.86(11) . . ?
N208 Ru1 Cl1 170.07(12) . . ?
N114 Ru1 Cl1 87.50(11) . . ?
N101 Ru1 Cl1 91.36(11) . . ?
N201 Ru1 Cl1 93.63(11) . . ?
C102 N101 C106 117.5(4) . . ?
C102 N101 Ru1 128.4(3) . . ?
C106 N101 Ru1 114.0(3) . . ?
N101 C102 C103 122.6(5) . . ?
N101 C102 H10A 118.9 . . ?
C103 C102 H10A 118.6 . . ?
C104 C103 C102 119.8(5) . . ?
C104 C103 H10B 115.2 . . ?
C102 C103 H10B 124.3 . . ?
C103 C104 C105 119.0(5) . . ?
C103 C104 H10C 120.4 . . ?
C105 C104 H10C 120.6 . . ?
C106 C105 C104 119.3(5) . . ?
C106 C105 H10D 120.4 . . ?
C104 C105 H10D 120.3 . . ?
N101 C106 C105 121.8(5) . . ?
N101 C106 C107 115.2(4) . . ?
C105 C106 C107 122.9(5) . . ?
N108 C107 C112 121.0(5) . . ?
N108 C107 C106 111.7(5) . . ?
C112 C107 C106 127.3(5) . . ?
C109 N108 C107 121.3(4) . . ?
C109 N108 Ru1 118.7(3) . . ?
C107 N108 Ru1 120.0(4) . . ?
N108 C109 C110 119.3(4) . . ?
N108 C109 C113 113.3(4) . . ?
C110 C109 C113 127.4(5) . . ?
C109 C110 C111 119.8(5) . . ?
C109 C110 H11A 112.6 . . ?
C111 C110 H11A 126.8 . . ?
C112 C111 C110 120.0(5) . . ?
C112 C111 H11B 120.0 . . ?
C110 C111 H11B 120.0 . . ?
C111 C112 C107 118.5(5) . . ?
C111 C112 H11C 120.7 . . ?
C107 C112 H11C 120.8 . . ?
N114 C113 C118 121.3(5) . . ?
N114 C113 C109 114.9(4) . . ?
C118 C113 C109 123.8(5) . . ?
C115 N114 C113 118.9(4) . . ?
C115 N114 Ru1 127.4(4) . . ?
C113 N114 Ru1 113.4(3) . . ?
N114 C115 C116 121.1(6) . . ?
N114 C115 H11D 118.1 . . ?
C116 C115 H11D 120.8 . . ?
C117 C116 C115 120.2(5) . . ?
C117 C116 H11E 121.6 . . ?
C115 C116 H11E 118.2 . . ?
C116 C117 C118 119.9(5) . . ?
C116 C117 H11F 119.1 . . ?
C118 C117 H11F 121.0 . . ?
C113 C118 C117 118.6(6) . . ?
C113 C118 H11G 122.0 . . ?
C117 C118 H11G 119.5 . . ?
C202 N201 C206 117.8(5) . . ?
C202 N201 Ru1 127.3(4) . . ?
C206 N201 Ru1 114.8(3) . . ?
N201 C202 C203 122.5(6) . . ?
N201 C202 H20A 119.4 . . ?
C203 C202 H20A 118.0 . . ?
C202 C203 C204 120.1(5) . . ?
C202 C203 H20B 120.6 . . ?
C204 C203 H20B 119.3 . . ?
C205 C204 C203 117.6(6) . . ?
C205 C204 H20C 120.7 . . ?
C203 C204 H20C 121.6 . . ?
C206 C205 C204 119.3(5) . . ?
C206 C205 H20D 120.2 . . ?
C204 C205 H20D 120.4 . . ?
N201 C206 C205 122.5(5) . . ?
N201 C206 C207 112.9(4) . . ?
C205 C206 C207 124.6(5) . . ?
N208 C207 C206 116.7(4) . . ?
N208 C207 H20E 121.7 . . ?
C206 C207 H20E 121.6 . . ?
C207 N208 C209 119.0(4) . . ?
C207 N208 Ru1 117.6(3) . . ?
C209 N208 Ru1 122.1(3) . . ?
C210 C209 C214 120.6(5) . . ?
C210 C209 N208 119.5(4) . . ?
C214 C209 N208 119.8(5) . . ?
C209 C210 C211 119.9(5) . . ?
C209 C210 H21A 120.2 . . ?
C211 C210 H21A 119.9 . . ?
C210 C211 C212 120.0(6) . . ?
C210 C211 H21B 120.0 . . ?
C212 C211 H21B 120.1 . . ?
C213 C212 C211 119.8(6) . . ?
C213 C212 H21C 120.3 . . ?
C211 C212 H21C 119.9 . . ?
C212 C213 C214 120.4(6) . . ?
C212 C213 H21D 119.9 . . ?
C214 C213 H21D 119.7 . . ?
C209 C214 C213 119.3(6) . . ?
C209 C214 H21E 120.4 . . ?
C213 C214 H21E 120.3 . . ?
F13 B10 F14A 91(3) . . ?
F13 B10 F12 111.5(10) . . ?
F14A B10 F12 110(3) . . ?
F13 B10 F11 108.7(10) . . ?
F14A B10 F11 126(2) . . ?
F12 B10 F11 108.4(11) . . ?
F13 B10 F12A 114(5) . . ?
F14A B10 F12A 109(3) . . ?
F12 B10 F12A 3(6) . . ?
F11 B10 F12A 107(3) . . ?
F13 B10 F14 114.2(12) . . ?
F14A B10 F14 26.2(17) . . ?
F12 B10 F14 109.4(12) . . ?
F11 B10 F14 104.3(9) . . ?
F12A B10 F14 108(4) . . ?
F13 B10 F13A 12(5) . . ?
F14A B10 F13A 102(3) . . ?
F12 B10 F13A 104(6) . . ?
F11 B10 F13A 104(3) . . ?
F12A B10 F13A 107(3) . . ?
F14 B10 F13A 126(3) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 H1A 120.0 . . ?
C6 C1 H1A 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C1 C6 H6A 120.0 . . ?
C8 C7 C12 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C12 C7 H7A 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10E 120.0 . . ?
C9 C10 H10E 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11H 120.0 . . ?
C12 C11 H11H 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12B 120.0 . . ?
C7 C12 H12B 120.0 . . ?
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 N108 1.959(4) . ?
Ru1 N208 2.020(4) . ?
Ru1 N114 2.064(4) . ?
Ru1 N101 2.065(4) . ?
Ru1 N201 2.073(4) . ?
Ru1 Cl1 2.4052(12) . ?
N101 C102 1.358(7) . ?
N101 C106 1.366(6) . ?
C102 C103 1.390(8) . ?
C102 H10A 0.9497 . ?
C103 C104 1.359(8) . ?
C103 H10B 1.0172 . ?
C104 C105 1.396(7) . ?
C104 H10C 0.9499 . ?
C105 C106 1.394(6) . ?
C105 H10D 0.9497 . ?
C106 C107 1.474(8) . ?
C107 N108 1.358(6) . ?
C107 C112 1.385(7) . ?
N108 C109 1.350(6) . ?
C109 C110 1.389(8) . ?
C109 C113 1.467(6) . ?
C110 C111 1.391(7) . ?
C110 H11A 0.9251 . ?
C111 C112 1.379(7) . ?
C111 H11B 0.9496 . ?
C112 H11C 0.9498 . ?
C113 N114 1.367(7) . ?
C113 C118 1.387(7) . ?
N114 C115 1.365(6) . ?
C115 C116 1.390(7) . ?
C115 H11D 0.9501 . ?
C116 C117 1.346(8) . ?
C116 H11E 0.9500 . ?
C117 C118 1.408(7) . ?
C117 H11F 0.9500 . ?
C118 H11G 0.9500 . ?
N201 C202 1.339(6) . ?
N201 C206 1.360(6) . ?
C202 C203 1.372(8) . ?
C202 H20A 0.9500 . ?
C203 C204 1.392(8) . ?
C203 H20B 0.9499 . ?
C204 C205 1.390(7) . ?
C204 H20C 0.9501 . ?
C205 C206 1.379(8) . ?
C205 H20D 0.9488 . ?
C206 C207 1.454(6) . ?
C207 N208 1.280(6) . ?
C207 H20E 0.9497 . ?
N208 C209 1.442(5) . ?
C209 C210 1.378(7) . ?
C209 C214 1.385(7) . ?
C210 C211 1.388(7) . ?
C210 H21A 0.9499 . ?
C211 C212 1.390(8) . ?
C211 H21B 0.9495 . ?
C212 C213 1.378(9) . ?
C212 H21C 0.9501 . ?
C213 C214 1.393(8) . ?
C213 H21D 0.9498 . ?
C214 H21E 0.9493 . ?
B10 F13 1.322(11) . ?
B10 F14A 1.332(17) . ?
B10 F12 1.363(9) . ?
B10 F11 1.372(9) . ?
B10 F12A 1.373(18) . ?
B10 F14 1.373(11) . ?
B10 F13A 1.383(19) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 H1A 0.9500 . ?
C2 C3 1.3900 . ?
C2 H2A 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3A 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4A 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C7 H7A 0.9500 . ?
C8 C9 1.3900 . ?
C8 H8A 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9A 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10E 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11H 0.9500 . ?
C12 H12B 0.9500 . ?
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
C10 H10E F12 0.95 2.86 3.687(13) 146.6 .
C118 H11G F12 0.95 2.65 3.51(3) 150.7 .
C110 H11A F12 0.93 2.33 3.21(2) 158.8 .
C214 H21E F14 0.95 2.67 3.509(15) 148.3 1_554
C205 H20D F11 0.95 2.42 3.208(8) 139.8 1_554
C7 H7A F14 0.95 2.95 3.64(2) 131.4 1_655
C105 H10D Cl1 0.95 2.69 3.575(5) 154.6 2
C112 H11C Cl1 0.95 2.74 3.643(5) 159.3 2
C104 H10C F13 0.95 2.31 3.203(17) 155.4 2
C203 H20B F13 0.95 2.62 3.267(14) 125.7 2_565
C204 H20C F13 0.95 2.70 3.293(18) 120.8 2_565
C117 H11F F12 0.95 2.56 3.39(3) 145.8 2_666
