#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/42/7004228.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_7004228
loop_
_publ_author_name
'Gott, Andrew L.'
'McGowan, Patrick C.'
'Podesta, Thomas J.'
_publ_section_title
;
 Controlling the binding of dihydrogen using ruthenium complexes
 containing N-mono-functionalised 1,4,7-triazacyclononane ligand
 systems
;
_journal_issue                   28
_journal_name_full               'Dalton Transactions'
_journal_page_first              3729
_journal_page_last               3738
_journal_paper_doi               10.1039/b804572k
_journal_year                    2008
_chemical_formula_sum            'C50.5 H56 B Cl5 F4 N4 P2 Ru'
_chemical_formula_weight         1146.06
_chemical_name_common            'in paper 2'
_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                 103.428(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3337(4)
_cell_length_b                   17.2454(5)
_cell_length_c                   21.8269(7)
_cell_measurement_temperature    150(2)
_cell_volume                     5247.9(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'WC (Thornton-Pett, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type
;
'Nonius KappaCCD area detector diffractometer'
;
_diffrn_measurement_method
;
Detector set at 30mm from sample with different 2theta offsets
1 degree phi exposures for chi=0 degree settings
1 degree omega exposures for chi=90 degree settings
;
_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  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28511
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.9302
_exptl_absorpt_correction_T_min  0.8403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SORTAV
See R.H. Blessing, Acta Cryst (1995), A51, 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2348
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.822
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.0121(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         9076
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0558P)²+23.7411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.1875
_reflns_number_gt                7505
_reflns_number_total             9076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804572k.txt
_cod_data_source_block           c:\x-rays~1\finish~1\andrew~1\alg3\alg3
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C50.50 H56 B Cl5 F4 N4 P2 Ru'
_cod_database_code               7004228
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 0.76153(3) 0.32653(3) -0.00086(2) 0.0304(2) Uani 1 1 d . . .
H1 H 0.866(4) 0.321(3) 0.014(3) 0.030(15) Uiso 1 1 d . . .
N1 N 0.7848(3) 0.4498(3) -0.0342(2) 0.0303(10) Uani 1 1 d . . .
C2 C 0.6925(4) 0.4722(3) -0.0780(3) 0.0369(13) Uani 1 1 d . . .
H2A H 0.6861 0.4440 -0.1183 0.044 Uiso 1 1 calc R . .
H2B H 0.6937 0.5284 -0.0870 0.044 Uiso 1 1 calc R . .
C3 C 0.6061(4) 0.4545(3) -0.0512(3) 0.0378(14) Uani 1 1 d . . .
H3A H 0.6004 0.4951 -0.0203 0.045 Uiso 1 1 calc R . .
H3B H 0.5475 0.4564 -0.0857 0.045 Uiso 1 1 calc R . .
N4 N 0.6119(3) 0.3764(3) -0.0196(3) 0.0369(11) Uani 1 1 d . . .
H4 H 0.5693 0.3424 -0.0448 0.044 Uiso 1 1 calc R . .
C5 C 0.5897(5) 0.3817(4) 0.0433(3) 0.0445(15) Uani 1 1 d . . .
H5A H 0.5807 0.3289 0.0588 0.053 Uiso 1 1 calc R . .
H5B H 0.5292 0.4108 0.0398 0.053 Uiso 1 1 calc R . .
C6 C 0.6707(5) 0.4224(4) 0.0898(3) 0.0424(15) Uani 1 1 d . . .
H6A H 0.6657 0.4791 0.0826 0.051 Uiso 1 1 calc R . .
H6B H 0.6644 0.4122 0.1333 0.051 Uiso 1 1 calc R . .
N7 N 0.7660(4) 0.3949(3) 0.0828(3) 0.0382(12) Uani 1 1 d . . .
H7 H 0.7917 0.3637 0.1174 0.046 Uiso 1 1 calc R . .
C8 C 0.8347(5) 0.4593(4) 0.0824(3) 0.0377(13) Uani 1 1 d . . .
H8A H 0.9001 0.4382 0.0864 0.045 Uiso 1 1 calc R . .
H8B H 0.8358 0.4943 0.1185 0.045 Uiso 1 1 calc R . .
C9 C 0.8044(5) 0.5035(3) 0.0218(3) 0.0371(13) Uani 1 1 d . . .
H9A H 0.8556 0.5404 0.0180 0.045 Uiso 1 1 calc R . .
H9B H 0.7458 0.5336 0.0222 0.045 Uiso 1 1 calc R . .
C10 C 0.8653(4) 0.4557(3) -0.0675(3) 0.0338(12) Uani 1 1 d . . .
H10A H 0.8597 0.4125 -0.0980 0.041 Uiso 1 1 calc R . .
H10B H 0.9270 0.4494 -0.0361 0.041 Uiso 1 1 calc R . .
C11 C 0.8672(4) 0.5325(3) -0.1025(3) 0.0359(13) Uani 1 1 d . . .
N12 N 0.9095(4) 0.5927(3) -0.0691(3) 0.0406(12) Uani 1 1 d . . .
C13 C 0.9099(5) 0.6601(4) -0.0996(3) 0.0455(15) Uani 1 1 d . . .
H13 H 0.9392 0.7035 -0.0760 0.055 Uiso 1 1 calc R . .
C14 C 0.8712(5) 0.6709(4) -0.1624(3) 0.0454(16) Uani 1 1 d . . .
H14 H 0.8737 0.7201 -0.1816 0.055 Uiso 1 1 calc R . .
C15 C 0.8284(5) 0.6081(4) -0.1970(3) 0.0513(17) Uani 1 1 d . . .
H15 H 0.8006 0.6129 -0.2408 0.062 Uiso 1 1 calc R . .
C16 C 0.8268(6) 0.5375(4) -0.1663(3) 0.0518(17) Uani 1 1 d . . .
H16 H 0.7982 0.4932 -0.1890 0.062 Uiso 1 1 calc R . .
P1 P 0.74687(12) 0.21682(9) 0.05287(8) 0.0371(4) Uani 1 1 d . . .
C111 C 0.7694(5) 0.2359(4) 0.1385(3) 0.0472(17) Uani 1 1 d . . .
C112 C 0.6951(6) 0.2531(4) 0.1690(3) 0.0511(17) Uani 1 1 d . . .
H112 H 0.6303 0.2489 0.1461 0.061 Uiso 1 1 calc R . .
C113 C 0.7142(7) 0.2756(4) 0.2309(4) 0.060(2) Uani 1 1 d . . .
H113 H 0.6629 0.2857 0.2506 0.072 Uiso 1 1 calc R . .
C114 C 0.8096(7) 0.2837(5) 0.2653(4) 0.068(2) Uani 1 1 d . . .
H114 H 0.8238 0.2997 0.3082 0.081 Uiso 1 1 calc R . .
C115 C 0.8806(6) 0.2682(5) 0.2358(4) 0.064(2) Uani 1 1 d . . .
H115 H 0.9452 0.2733 0.2588 0.076 Uiso 1 1 calc R . .
C116 C 0.8633(5) 0.2457(4) 0.1742(3) 0.0500(17) Uani 1 1 d . . .
H116 H 0.9157 0.2365 0.1554 0.060 Uiso 1 1 calc R . .
C121 C 0.6307(5) 0.1664(3) 0.0391(4) 0.0467(17) Uani 1 1 d . . .
C122 C 0.5621(5) 0.1814(4) -0.0154(4) 0.0494(18) Uani 1 1 d . . .
H122 H 0.5754 0.2178 -0.0449 0.059 Uiso 1 1 calc R . .
C123 C 0.4749(6) 0.1442(4) -0.0276(5) 0.071(3) Uani 1 1 d . . .
H123 H 0.4271 0.1541 -0.0649 0.085 Uiso 1 1 calc R . .
C124 C 0.4592(9) 0.0888(4) 0.0198(7) 0.086(4) Uani 1 1 d . . .
H124 H 0.4003 0.0613 0.0126 0.103 Uiso 1 1 calc R . .
C125 C 0.5255(8) 0.0756(5) 0.0732(6) 0.073(3) Uani 1 1 d . . .
H125 H 0.5129 0.0397 0.1033 0.088 Uiso 1 1 calc R . .
C126 C 0.6100(6) 0.1135(4) 0.0840(4) 0.061(2) Uani 1 1 d . . .
H126 H 0.6564 0.1046 0.1222 0.073 Uiso 1 1 calc R . .
C131 C 0.8327(5) 0.1366(4) 0.0556(3) 0.0423(15) Uani 1 1 d . . .
C132 C 0.9264(5) 0.1534(4) 0.0532(3) 0.0445(16) Uani 1 1 d . . .
H132 H 0.9430 0.2057 0.0471 0.053 Uiso 1 1 calc R . .
C133 C 0.9974(6) 0.0967(4) 0.0594(3) 0.0510(18) Uani 1 1 d . . .
H133 H 1.0609 0.1100 0.0572 0.061 Uiso 1 1 calc R . .
C134 C 0.9731(6) 0.0205(5) 0.0686(3) 0.058(2) Uani 1 1 d . . .
H134 H 1.0205 -0.0189 0.0735 0.070 Uiso 1 1 calc R . .
C135 C 0.8815(7) 0.0018(4) 0.0708(4) 0.057(2) Uani 1 1 d . . .
H135 H 0.8654 -0.0507 0.0766 0.069 Uiso 1 1 calc R . .
C136 C 0.8116(6) 0.0587(4) 0.0646(3) 0.0506(17) Uani 1 1 d . . .
H136 H 0.7483 0.0445 0.0665 0.061 Uiso 1 1 calc R . .
P2 P 0.77420(10) 0.26128(8) -0.09067(7) 0.0311(3) Uani 1 1 d . . .
C211 C 0.7245(4) 0.1622(3) -0.1099(3) 0.0347(13) Uani 1 1 d . . .
C212 C 0.7805(5) 0.0966(3) -0.0886(3) 0.0381(13) Uani 1 1 d . . .
H212 H 0.8438 0.1032 -0.0637 0.046 Uiso 1 1 calc R . .
C213 C 0.7451(5) 0.0224(3) -0.1031(3) 0.0444(15) Uani 1 1 d . . .
H213 H 0.7846 -0.0212 -0.0885 0.053 Uiso 1 1 calc R . .
C214 C 0.6538(5) 0.0111(4) -0.1383(4) 0.0471(16) Uani 1 1 d . . .
H214 H 0.6300 -0.0399 -0.1482 0.057 Uiso 1 1 calc R . .
C215 C 0.5963(5) 0.0747(4) -0.1593(4) 0.0522(18) Uani 1 1 d . . .
H215 H 0.5326 0.0673 -0.1832 0.063 Uiso 1 1 calc R . .
C216 C 0.6313(4) 0.1491(4) -0.1456(3) 0.0429(15) Uani 1 1 d . . .
H216 H 0.5913 0.1922 -0.1608 0.051 Uiso 1 1 calc R . .
C221 C 0.8957(4) 0.2438(3) -0.1031(3) 0.0359(13) Uani 1 1 d . . .
C222 C 0.9115(5) 0.1937(4) -0.1507(3) 0.0437(15) Uani 1 1 d . . .
H222 H 0.8582 0.1678 -0.1767 0.052 Uiso 1 1 calc R . .
C223 C 1.0018(5) 0.1811(4) -0.1607(3) 0.0479(16) Uani 1 1 d . . .
H223 H 1.0099 0.1472 -0.1934 0.058 Uiso 1 1 calc R . .
C224 C 1.0811(5) 0.2178(4) -0.1229(3) 0.0441(15) Uani 1 1 d . . .
H224 H 1.1435 0.2091 -0.1294 0.053 Uiso 1 1 calc R . .
C225 C 1.0676(5) 0.2674(4) -0.0758(3) 0.0398(14) Uani 1 1 d . . .
H225 H 1.1211 0.2932 -0.0500 0.048 Uiso 1 1 calc R . .
C226 C 0.9771(4) 0.2795(3) -0.0662(3) 0.0328(12) Uani 1 1 d . . .
H226 H 0.9697 0.3134 -0.0333 0.039 Uiso 1 1 calc R . .
C231 C 0.7181(4) 0.3096(3) -0.1659(3) 0.0365(13) Uani 1 1 d . . .
C232 C 0.6207(5) 0.3299(3) -0.1768(3) 0.0466(16) Uani 1 1 d . . .
H232 H 0.5854 0.3167 -0.1465 0.056 Uiso 1 1 calc R . .
C233 C 0.5753(6) 0.3688(4) -0.2307(4) 0.063(2) Uani 1 1 d . . .
H233 H 0.5093 0.3817 -0.2370 0.076 Uiso 1 1 calc R . .
C234 C 0.6243(8) 0.3891(4) -0.2754(4) 0.072(3) Uani 1 1 d . . .
H234 H 0.5928 0.4166 -0.3122 0.087 Uiso 1 1 calc R . .
C235 C 0.7200(7) 0.3692(4) -0.2664(4) 0.063(2) Uani 1 1 d . . .
H235 H 0.7539 0.3825 -0.2975 0.076 Uiso 1 1 calc R . .
C236 C 0.7672(5) 0.3301(4) -0.2124(3) 0.0467(16) Uani 1 1 d . . .
H236 H 0.8330 0.3170 -0.2069 0.056 Uiso 1 1 calc R . .
B1 B 0.6474(6) 0.6596(5) 0.0968(4) 0.0487(19) Uani 1 1 d . . .
F1 F 0.6188(3) 0.6204(2) 0.0390(2) 0.0577(11) Uani 1 1 d . . .
F2 F 0.5664(3) 0.6842(3) 0.1150(3) 0.0762(15) Uani 1 1 d . . .
F3 F 0.6991(3) 0.7252(3) 0.0878(2) 0.0669(13) Uani 1 1 d . . .
F4 F 0.7056(4) 0.6130(3) 0.1393(3) 0.0828(15) Uani 1 1 d . . .
C1S C 0.8795(9) 0.5929(7) 0.2373(7) 0.059(3) Uani 0.50 1 d PDU A 1
H1SA H 0.8343 0.6139 0.1997 0.071 Uiso 0.50 1 calc PR A 1
H1SB H 0.8824 0.6297 0.2725 0.071 Uiso 0.50 1 calc PR A 1
Cl1 Cl 0.9935(4) 0.5842(4) 0.2219(3) 0.0804(15) Uani 0.50 1 d PDU A 1
Cl2 Cl 0.8378(3) 0.5025(2) 0.25703(18) 0.0571(9) Uani 0.50 1 d PDU A 1
C2S C 0.9377(12) 0.6220(10) 0.2287(9) 0.082(5) Uani 0.50 1 d PDU B 2
H2SA H 0.8964 0.6544 0.1958 0.099 Uiso 0.50 1 calc PR B 2
H2SB H 0.8955 0.5927 0.2504 0.099 Uiso 0.50 1 calc PR B 2
Cl3 Cl 1.0022(5) 0.5569(4) 0.1931(4) 0.0879(18) Uani 0.50 1 d PDU B 2
Cl4 Cl 1.0119(3) 0.6812(3) 0.2821(2) 0.0781(12) Uani 0.50 1 d PDU B 2
C3S C 0.3493(9) 0.2614(6) 0.0676(5) 0.098(3) Uani 1 1 d DU . .
H3S1 H 0.3187 0.2921 0.0300 0.118 Uiso 0.503(15) 1 calc PR C 3
H3S2 H 0.4037 0.2333 0.0570 0.118 Uiso 0.503(15) 1 calc PR C 3
H3S3 H 0.333(16) 0.267(14) -0.007(11) 0.118 Uiso 0.497(15) 1 d P C 4
H3S4 H 0.291(18) 0.296(16) 0.065(12) 0.118 Uiso 0.497(15) 1 d P C 4
Cl5A Cl 0.3967(5) 0.3257(4) 0.1260(3) 0.084(2) Uani 0.503(15) 1 d PDU C 3
Cl6A Cl 0.2680(15) 0.1935(13) 0.0782(8) 0.071(3) Uani 0.503(15) 1 d PDU C 3
Cl5B Cl 0.4085(4) 0.2678(9) 0.1495(4) 0.124(6) Uani 0.497(15) 1 d PDU C 4
Cl6B Cl 0.2586(15) 0.1876(11) 0.0611(8) 0.061(3) Uani 0.497(15) 1 d PDU C 4
C4S C 0.6761(9) 0.5323(9) 0.2659(8) 0.095(4) Uani 0.50 1 d PDU D 5
H4SA H 0.6825 0.5710 0.2336 0.113 Uiso 0.50 1 calc PR D 5
H4SB H 0.6622 0.5605 0.3023 0.113 Uiso 0.50 1 calc PR D 5
Cl7 Cl 0.7831(5) 0.4814(3) 0.2900(4) 0.116(2) Uani 0.50 1 d PDU D 5
Cl8 Cl 0.5803(5) 0.4691(3) 0.2345(3) 0.0997(19) Uani 0.50 1 d PDU D 5
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'
P P 0.1023 0.0942 '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'
F F 0.0171 0.0103 '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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1 Ru1 N7 91(2) . . ?
H1 Ru1 N4 161(2) . . ?
N7 Ru1 N4 77.64(19) . . ?
H1 Ru1 P1 93(2) . . ?
N7 Ru1 P1 90.37(14) . . ?
N4 Ru1 P1 102.35(13) . . ?
H1 Ru1 N1 85(2) . . ?
N7 Ru1 N1 77.58(18) . . ?
N4 Ru1 N1 77.99(17) . . ?
P1 Ru1 N1 167.64(13) . . ?
H1 Ru1 P2 83(2) . . ?
N7 Ru1 P2 172.88(14) . . ?
N4 Ru1 P2 106.95(14) . . ?
P1 Ru1 P2 93.88(6) . . ?
N1 Ru1 P2 97.84(12) . . ?
C2 N1 C10 109.8(4) . . ?
C2 N1 C9 109.3(4) . . ?
C10 N1 C9 109.3(4) . . ?
C2 N1 Ru1 105.7(3) . . ?
C10 N1 Ru1 113.6(3) . . ?
C9 N1 Ru1 109.0(3) . . ?
N1 C2 C3 112.4(5) . . ?
N4 C3 C2 113.2(5) . . ?
C5 N4 C3 111.6(5) . . ?
C5 N4 Ru1 104.8(4) . . ?
C3 N4 Ru1 111.9(3) . . ?
N4 C5 C6 110.5(5) . . ?
N7 C6 C5 111.1(5) . . ?
C8 N7 C6 112.8(5) . . ?
C8 N7 Ru1 107.0(4) . . ?
C6 N7 Ru1 114.4(4) . . ?
N7 C8 C9 109.2(5) . . ?
C8 C9 N1 111.4(5) . . ?
N1 C10 C11 113.8(5) . . ?
N12 C11 C16 122.3(6) . . ?
N12 C11 C10 117.4(5) . . ?
C16 C11 C10 120.3(5) . . ?
C11 N12 C13 117.2(6) . . ?
N12 C13 C14 124.7(6) . . ?
C13 C14 C15 117.9(6) . . ?
C14 C15 C16 118.5(6) . . ?
C11 C16 C15 119.4(6) . . ?
C121 P1 C131 102.9(3) . . ?
C121 P1 C111 100.8(3) . . ?
C131 P1 C111 98.2(3) . . ?
C121 P1 Ru1 120.0(2) . . ?
C131 P1 Ru1 120.2(2) . . ?
C111 P1 Ru1 111.0(2) . . ?
C116 C111 C112 116.4(7) . . ?
C116 C111 P1 120.3(5) . . ?
C112 C111 P1 122.7(6) . . ?
C113 C112 C111 121.6(8) . . ?
C112 C113 C114 120.1(7) . . ?
C115 C114 C113 118.1(8) . . ?
C114 C115 C116 122.8(8) . . ?
C115 C116 C111 121.0(7) . . ?
C122 C121 C126 119.6(7) . . ?
C122 C121 P1 119.2(5) . . ?
C126 C121 P1 121.2(7) . . ?
C123 C122 C121 120.9(8) . . ?
C122 C123 C124 116.7(10) . . ?
C125 C124 C123 122.1(8) . . ?
C124 C125 C126 119.7(9) . . ?
C125 C126 C121 121.0(10) . . ?
C132 C131 C136 116.5(6) . . ?
C132 C131 P1 119.2(5) . . ?
C136 C131 P1 124.1(5) . . ?
C131 C132 C133 122.8(7) . . ?
C134 C133 C132 118.4(7) . . ?
C135 C134 C133 120.4(6) . . ?
C134 C135 C136 120.6(7) . . ?
C135 C136 C131 121.2(7) . . ?
C221 P2 C231 100.0(3) . . ?
C221 P2 C211 98.1(3) . . ?
C231 P2 C211 98.5(3) . . ?
C221 P2 Ru1 117.9(2) . . ?
C231 P2 Ru1 115.5(2) . . ?
C211 P2 Ru1 122.6(2) . . ?
C216 C211 C212 117.0(5) . . ?
C216 C211 P2 122.7(4) . . ?
C212 C211 P2 120.4(5) . . ?
C213 C212 C211 121.2(6) . . ?
C214 C213 C212 120.7(6) . . ?
C213 C214 C215 119.4(6) . . ?
C214 C215 C216 120.3(7) . . ?
C215 C216 C211 121.4(6) . . ?
C226 C221 C222 116.1(5) . . ?
C226 C221 P2 122.2(5) . . ?
C222 C221 P2 121.7(5) . . ?
C223 C222 C221 122.1(6) . . ?
C222 C223 C224 120.1(6) . . ?
C225 C224 C223 119.0(6) . . ?
C226 C225 C224 120.4(6) . . ?
C225 C226 C221 122.3(6) . . ?
C232 C231 C236 117.3(6) . . ?
C232 C231 P2 118.3(5) . . ?
C236 C231 P2 124.4(5) . . ?
C233 C232 C231 121.3(8) . . ?
C234 C233 C232 120.9(8) . . ?
C233 C234 C235 119.3(7) . . ?
C234 C235 C236 120.9(8) . . ?
C235 C236 C231 120.4(7) . . ?
F4 B1 F2 114.1(7) . . ?
F4 B1 F3 108.4(6) . . ?
F2 B1 F3 107.6(6) . . ?
F4 B1 F1 109.5(6) . . ?
F2 B1 F1 108.5(6) . . ?
F3 B1 F1 108.6(7) . . ?
Cl1 C1S Cl2 110.9(8) . . ?
Cl4 C2S Cl3 112.0(10) . . ?
Cl6A C3S Cl5A 120.7(9) . . ?
Cl6A C3S Cl5B 95.0(8) . . ?
Cl5A C3S Cl5B 37.1(4) . . ?
Cl6A C3S Cl6B 12.0(10) . . ?
Cl5A C3S Cl6B 132.3(10) . . ?
Cl5B C3S Cl6B 106.7(8) . . ?
Cl7 C4S Cl8 111.0(9) . . ?
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 H1 1.46(6) . ?
Ru1 N7 2.162(5) . ?
Ru1 N4 2.258(5) . ?
Ru1 P1 2.2614(16) . ?
Ru1 N1 2.296(4) . ?
Ru1 P2 2.3037(16) . ?
N1 C2 1.492(7) . ?
N1 C10 1.503(7) . ?
N1 C9 1.506(7) . ?
C2 C3 1.519(9) . ?
C3 N4 1.507(7) . ?
N4 C5 1.481(9) . ?
C5 C6 1.525(10) . ?
C6 N7 1.489(8) . ?
N7 C8 1.486(8) . ?
C8 C9 1.501(9) . ?
C10 C11 1.533(8) . ?
C11 N12 1.332(8) . ?
C11 C16 1.381(9) . ?
N12 C13 1.341(8) . ?
C13 C14 1.365(10) . ?
C14 C15 1.381(10) . ?
C15 C16 1.393(10) . ?
P1 C121 1.840(7) . ?
P1 C131 1.842(6) . ?
P1 C111 1.850(8) . ?
C111 C116 1.401(10) . ?
C111 C112 1.413(9) . ?
C112 C113 1.372(11) . ?
C113 C114 1.406(13) . ?
C114 C115 1.352(12) . ?
C115 C116 1.364(11) . ?
C121 C122 1.381(11) . ?
C121 C126 1.419(10) . ?
C122 C123 1.375(10) . ?
C123 C124 1.463(15) . ?
C124 C125 1.341(16) . ?
C125 C126 1.348(13) . ?
C131 C132 1.388(9) . ?
C131 C136 1.402(9) . ?
C132 C133 1.394(9) . ?
C133 C134 1.387(11) . ?
C134 C135 1.363(12) . ?
C135 C136 1.386(10) . ?
P2 C221 1.848(6) . ?
P2 C231 1.850(6) . ?
P2 C211 1.861(6) . ?
C211 C216 1.399(9) . ?
C211 C212 1.403(8) . ?
C212 C213 1.387(9) . ?
C213 C214 1.368(10) . ?
C214 C215 1.385(10) . ?
C215 C216 1.385(9) . ?
C221 C226 1.397(8) . ?
C221 C222 1.410(9) . ?
C222 C223 1.379(9) . ?
C223 C224 1.393(10) . ?
C224 C225 1.385(9) . ?
C225 C226 1.378(8) . ?
C231 C232 1.404(9) . ?
C231 C236 1.410(9) . ?
C232 C233 1.380(10) . ?
C233 C234 1.373(14) . ?
C234 C235 1.384(14) . ?
C235 C236 1.389(10) . ?
B1 F4 1.358(10) . ?
B1 F2 1.379(9) . ?
B1 F3 1.391(9) . ?
B1 F1 1.405(9) . ?
C1S Cl1 1.750(12) . ?
C1S Cl2 1.759(12) . ?
C2S Cl4 1.718(13) . ?
C2S Cl3 1.748(13) . ?
C3S Cl6A 1.706(13) . ?
C3S Cl5A 1.705(9) . ?
C3S Cl5B 1.795(12) . ?
C3S Cl6B 1.802(12) . ?
C4S Cl7 1.741(13) . ?
C4S Cl8 1.762(13) . ?
