#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:16:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179102 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/64/4306424.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_4306424
loop_
_publ_author_name
'Nicole L. Fry'
'Michael J. Rose'
'Crystal Nyitray'
'Pradip K. Mascharak'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry,
University of California, Santa Cruz,
1156 High Street,
Santa Cruz, CA 95064
USA
;
_publ_contact_author_email       pradip@chemsitry.ucsc.edu
_publ_contact_author_fax         '+1 831 459 2935'
_publ_contact_author_name        'Pradip Mascharak'
_publ_contact_author_phone       '+1 831 459 4251'
_publ_section_title
;
Facile Ligand Oxidation and Ring Nitration in Ruthenium Complexes Derived
from a Ligand with Dicarboxamide-N and Phosphine-P Donors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11604
_journal_page_last               11610
_journal_paper_doi               10.1021/ic801243a
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C44 H31 Cl2 N3 O4 P2 Ru, C H Cl3'
_chemical_formula_sum            'C45 H32 Cl5 N3 O4 P2 Ru'
_chemical_formula_weight         1019.00
_chemical_name_common            '[(NO2dppQ)Ru(Cl)2].CHCl3 (2.CHCl3)'
_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                102.117(2)
_cell_angle_beta                 90.025(2)
_cell_angle_gamma                95.669(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5979(16)
_cell_length_b                   13.3799(19)
_cell_length_c                   14.107(2)
_cell_measurement_reflns_used    8385
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.24
_cell_volume                     2129.4(5)
_computing_cell_refinement       'Bruker SAINT v7.34A'
_computing_data_collection       'Bruker APEX-II v2.1-4'
_computing_data_reduction        'Bruker SAINT v7.34A'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       ω/2θ-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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23970
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.9238
_exptl_absorpt_correction_T_min  0.8752
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Sheldrick, 2008'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.097
_refine_diff_density_min         -1.612
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         10331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0511
_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)+(0.0566P)²+4.9317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                8243
_reflns_number_total             10331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801243a_si_002_1.cif
_cod_data_source_block           xsc08031
_cod_original_cell_volume        2129.3(5)
_cod_database_code               4306424
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 0.18241(2) 0.29928(2) 0.212256(18) 0.02242(8) Uani 1 1 d . . .
Cl2 Cl 0.03820(8) 0.25899(7) 0.08476(6) 0.02908(18) Uani 1 1 d . . .
Cl1 Cl 0.11979(7) 0.46736(6) 0.26943(6) 0.02633(17) Uani 1 1 d . . .
P1 P 0.31088(7) 0.37928(7) 0.11474(6) 0.02338(18) Uani 1 1 d . . .
P2 P 0.03836(8) 0.22986(7) 0.30590(6) 0.02391(18) Uani 1 1 d . . .
O1 O 0.3965(3) 0.4362(4) 0.4320(2) 0.0678(12) Uani 1 1 d . . .
O2 O 0.2090(4) 0.0183(3) 0.0731(3) 0.0794(14) Uani 1 1 d . . .
N1 N 0.3260(3) 0.3237(3) 0.2945(2) 0.0334(7) Uani 1 1 d . . .
N2 N 0.2252(3) 0.1583(2) 0.1979(2) 0.0363(8) Uani 1 1 d . . .
C1 C 0.3762(3) 0.4213(4) 0.3455(3) 0.0420(10) Uani 1 1 d . . .
C8 C 0.1617(5) 0.0696(3) 0.1400(3) 0.0498(12) Uani 1 1 d . . .
C11 C 0.3835(3) 0.4957(3) 0.1905(2) 0.0280(7) Uani 1 1 d . . .
C12 C 0.4047(3) 0.5037(3) 0.2910(3) 0.0352(9) Uani 1 1 d . . .
C13 C 0.4569(4) 0.5963(4) 0.3457(3) 0.0462(11) Uani 1 1 d . . .
H13A H 0.4733 0.6017 0.4126 0.055 Uiso 1 1 calc R . .
C14 C 0.4854(4) 0.6802(4) 0.3047(3) 0.0498(11) Uani 1 1 d . . .
H14A H 0.5193 0.7431 0.3434 0.060 Uiso 1 1 calc R A .
C15 C 0.4641(4) 0.6720(3) 0.2070(3) 0.0447(10) Uani 1 1 d . . .
H15A H 0.4833 0.7295 0.1783 0.054 Uiso 1 1 calc R . .
C16 C 0.4147(3) 0.5800(3) 0.1503(3) 0.0336(8) Uani 1 1 d . . .
H16A H 0.4023 0.5750 0.0828 0.040 Uiso 1 1 calc R A .
C21 C 0.4265(3) 0.3005(3) 0.0706(2) 0.0271(7) Uani 1 1 d . . .
C22 C 0.3959(4) 0.1981(3) 0.0248(3) 0.0343(8) Uani 1 1 d . . .
H22A H 0.3165 0.1720 0.0173 0.041 Uiso 1 1 calc R . .
C23 C 0.4809(4) 0.1343(3) -0.0098(3) 0.0433(10) Uani 1 1 d . . .
H23A H 0.4595 0.0653 -0.0425 0.052 Uiso 1 1 calc R . .
C24 C 0.5967(4) 0.1714(4) 0.0034(3) 0.0464(11) Uani 1 1 d . . .
H24A H 0.6548 0.1272 -0.0188 0.056 Uiso 1 1 calc R . .
C25 C 0.6281(4) 0.2718(4) 0.0484(3) 0.0408(10) Uani 1 1 d . . .
H25A H 0.7078 0.2969 0.0566 0.049 Uiso 1 1 calc R . .
C26 C 0.5436(3) 0.3372(3) 0.0821(3) 0.0306(8) Uani 1 1 d . . .
H26A H 0.5657 0.4067 0.1128 0.037 Uiso 1 1 calc R . .
C31 C 0.2535(3) 0.4170(3) 0.0093(2) 0.0267(7) Uani 1 1 d . . .
C32 C 0.1751(4) 0.4912(3) 0.0227(3) 0.0383(9) Uani 1 1 d . . .
H32A H 0.1555 0.5237 0.0864 0.046 Uiso 1 1 calc R . .
C33 C 0.1258(4) 0.5174(4) -0.0574(3) 0.0455(11) Uani 1 1 d . . .
H33A H 0.0742 0.5694 -0.0484 0.055 Uiso 1 1 calc R . .
C34 C 0.1516(4) 0.4682(4) -0.1498(3) 0.0485(11) Uani 1 1 d . . .
H34A H 0.1154 0.4843 -0.2044 0.058 Uiso 1 1 calc R . .
C35 C 0.2301(5) 0.3958(4) -0.1628(3) 0.0521(12) Uani 1 1 d . . .
H35A H 0.2492 0.3633 -0.2266 0.063 Uiso 1 1 calc R . .
C36 C 0.2812(4) 0.3700(3) -0.0836(3) 0.0378(9) Uani 1 1 d . . .
H36A H 0.3352 0.3200 -0.0931 0.045 Uiso 1 1 calc R . .
C41 C -0.0215(4) 0.1031(3) 0.2405(3) 0.0320(8) Uani 1 1 d . . .
C42 C 0.0407(4) 0.0430(3) 0.1675(3) 0.0390(9) Uani 1 1 d . . .
C43 C -0.0097(5) -0.0524(3) 0.1186(3) 0.0508(12) Uani 1 1 d . . .
H43A H 0.0315 -0.0925 0.0688 0.061 Uiso 1 1 calc R . .
C44 C -0.1193(5) -0.0895(4) 0.1418(3) 0.0553(13) Uani 1 1 d . . .
H44A H -0.1529 -0.1550 0.1082 0.066 Uiso 1 1 calc R A .
C45 C -0.1799(5) -0.0313(4) 0.2136(3) 0.0501(11) Uani 1 1 d . . .
H45A H -0.2551 -0.0570 0.2296 0.060 Uiso 1 1 calc R . .
C46 C -0.1313(4) 0.0645(3) 0.2625(3) 0.0401(9) Uani 1 1 d . . .
H46A H -0.1737 0.1042 0.3116 0.048 Uiso 1 1 calc R A .
C51 C -0.0842(3) 0.3005(3) 0.3455(2) 0.0264(7) Uani 1 1 d . . .
C52 C -0.1616(4) 0.3164(4) 0.2763(3) 0.0392(9) Uani 1 1 d . . .
H52A H -0.1516 0.2877 0.2096 0.047 Uiso 1 1 calc R . .
C53 C -0.2534(4) 0.3740(4) 0.3046(3) 0.0472(11) Uani 1 1 d . . .
H53A H -0.3072 0.3831 0.2571 0.057 Uiso 1 1 calc R . .
C54 C -0.2675(4) 0.4181(4) 0.4001(3) 0.0444(10) Uani 1 1 d . . .
H54A H -0.3294 0.4590 0.4186 0.053 Uiso 1 1 calc R . .
C55 C -0.1911(4) 0.4024(4) 0.4691(3) 0.0457(11) Uani 1 1 d . . .
H55A H -0.2009 0.4322 0.5355 0.055 Uiso 1 1 calc R . .
C56 C -0.1003(4) 0.3437(3) 0.4423(3) 0.0373(9) Uani 1 1 d . . .
H56A H -0.0485 0.3329 0.4905 0.045 Uiso 1 1 calc R . .
C61 C 0.1081(3) 0.2066(3) 0.4136(2) 0.0258(7) Uani 1 1 d . . .
C62 C 0.1101(4) 0.1088(3) 0.4323(3) 0.0347(8) Uani 1 1 d . . .
H62A H 0.0679 0.0514 0.3913 0.042 Uiso 1 1 calc R . .
C63 C 0.1739(4) 0.0953(4) 0.5110(3) 0.0481(11) Uani 1 1 d . . .
H63A H 0.1756 0.0284 0.5236 0.058 Uiso 1 1 calc R . .
C64 C 0.2351(4) 0.1783(4) 0.5710(3) 0.0442(10) Uani 1 1 d . . .
H64A H 0.2783 0.1685 0.6250 0.053 Uiso 1 1 calc R . .
C65 C 0.2338(3) 0.2761(4) 0.5529(3) 0.0376(9) Uani 1 1 d . . .
H65A H 0.2758 0.3333 0.5942 0.045 Uiso 1 1 calc R . .
C66 C 0.1706(3) 0.2898(3) 0.4739(2) 0.0298(7) Uani 1 1 d . . .
H66A H 0.1701 0.3566 0.4609 0.036 Uiso 1 1 calc R . .
O3A O 0.6127(12) -0.0091(12) 0.3882(15) 0.067(3) Uani 0.50 1 d P A 1
O4A O 0.5104(6) -0.0940(4) 0.2608(5) 0.0526(17) Uani 0.50 1 d P A 1
N3A N 0.5301(7) -0.0197(6) 0.3232(6) 0.0481(19) Uani 0.50 1 d P A 1
C2A C 0.3879(12) 0.2552(10) 0.3108(12) 0.021(2) Uani 0.50 1 d P A 1
C3A C 0.4868(9) 0.2596(7) 0.3662(7) 0.0283(19) Uani 0.50 1 d P A 1
H3A H 0.5229 0.3242 0.3995 0.034 Uiso 0.50 1 calc PR A 1
C4A C 0.5327(8) 0.1727(8) 0.3737(7) 0.035(2) Uani 0.50 1 d P A 1
H4A H 0.5988 0.1753 0.4142 0.042 Uiso 0.50 1 calc PR A 1
C5A C 0.4800(10) 0.0770(9) 0.3197(8) 0.028(2) Uani 0.50 1 d P A 1
C6A C 0.3812(8) 0.0670(7) 0.2627(7) 0.0289(19) Uani 0.50 1 d P A 1
H6A H 0.3471 0.0020 0.2283 0.035 Uiso 0.50 1 calc PR A 1
C7A C 0.3334(10) 0.1599(10) 0.2585(10) 0.019(2) Uani 0.50 1 d P A 1
O3 O 0.589(2) -0.001(2) 0.409(2) 0.166(13) Uani 0.50 1 d P A 2
O4 O 0.6255(11) 0.1689(10) 0.4693(12) 0.141(6) Uani 0.50 1 d P A 2
N3 N 0.5815(11) 0.0931(12) 0.4138(10) 0.094(4) Uani 0.50 1 d P A 2
C7 C 0.3018(12) 0.1308(11) 0.2407(10) 0.026(3) Uani 0.50 1 d P A 2
C6 C 0.3338(13) 0.0303(9) 0.2439(9) 0.051(3) Uani 0.50 1 d P A 2
H3AA H 0.2910 -0.0296 0.2074 0.061 Uiso 0.50 1 calc PR A 2
C5 C 0.4258(13) 0.0226(12) 0.2999(9) 0.068(4) Uani 0.50 1 d P A 2
H4AA H 0.4493 -0.0429 0.3023 0.082 Uiso 0.50 1 calc PR A 2
C4 C 0.4867(16) 0.1128(15) 0.3550(10) 0.060(5) Uani 0.50 1 d P A 2
C3 C 0.4624(10) 0.2084(11) 0.3545(9) 0.047(3) Uani 0.50 1 d P A 2
H6AA H 0.5084 0.2663 0.3912 0.056 Uiso 0.50 1 calc PR A 2
C2 C 0.3643(12) 0.2210(11) 0.2967(10) 0.023(3) Uani 0.50 1 d P A 2
C70 C 0.1552(8) 0.7428(5) 0.2876(6) 0.120(4) Uani 1 1 d . . .
H70A H 0.1692 0.6700 0.2868 0.144 Uiso 1 1 calc R . .
Cl3 Cl 0.01453(18) 0.7586(2) 0.32321(15) 0.1176(8) Uani 1 1 d . . .
Cl4 Cl 0.1787(3) 0.76487(18) 0.17108(19) 0.1525(13) Uani 1 1 d . . .
Cl5 Cl 0.2484(2) 0.8241(2) 0.3781(2) 0.1423(11) 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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
N2 Ru1 N1 79.04(15) . . ?
N2 Ru1 P1 105.95(10) . . ?
N1 Ru1 P1 79.65(9) . . ?
N2 Ru1 P2 79.20(10) . . ?
N1 Ru1 P2 104.87(9) . . ?
P1 Ru1 P2 173.87(3) . . ?
N2 Ru1 Cl2 95.73(11) . . ?
N1 Ru1 Cl2 167.37(9) . . ?
P1 Ru1 Cl2 90.91(3) . . ?
P2 Ru1 Cl2 85.19(3) . . ?
N2 Ru1 Cl1 166.03(9) . . ?
N1 Ru1 Cl1 95.86(11) . . ?
P1 Ru1 Cl1 85.67(3) . . ?
P2 Ru1 Cl1 89.71(3) . . ?
Cl2 Ru1 Cl1 91.74(3) . . ?
C31 P1 C21 105.78(16) . . ?
C31 P1 C11 106.33(17) . . ?
C21 P1 C11 105.02(16) . . ?
C31 P1 Ru1 118.96(12) . . ?
C21 P1 Ru1 111.58(12) . . ?
C11 P1 Ru1 108.21(12) . . ?
C51 P2 C61 107.26(15) . . ?
C51 P2 C41 106.26(18) . . ?
C61 P2 C41 104.69(17) . . ?
C51 P2 Ru1 119.52(12) . . ?
C61 P2 Ru1 108.30(12) . . ?
C41 P2 Ru1 109.83(13) . . ?
C2A N1 C1 108.6(6) . . ?
C2A N1 C2 19.3(6) . . ?
C1 N1 C2 127.6(6) . . ?
C2A N1 Ru1 126.2(6) . . ?
C1 N1 Ru1 125.2(3) . . ?
C2 N1 Ru1 107.1(5) . . ?
C7 N2 C8 108.5(7) . . ?
C7 N2 C7A 18.3(8) . . ?
C8 N2 C7A 126.4(6) . . ?
C7 N2 Ru1 126.9(7) . . ?
C8 N2 Ru1 124.3(3) . . ?
C7A N2 Ru1 109.2(5) . . ?
O1 C1 N1 120.3(4) . . ?
O1 C1 C12 120.8(4) . . ?
N1 C1 C12 118.9(3) . . ?
O2 C8 N2 119.2(5) . . ?
O2 C8 C42 123.2(5) . . ?
N2 C8 C42 117.6(3) . . ?
C16 C11 C12 118.9(4) . . ?
C16 C11 P1 119.5(3) . . ?
C12 C11 P1 121.6(3) . . ?
C13 C12 C11 118.8(4) . . ?
C13 C12 C1 115.4(4) . . ?
C11 C12 C1 125.8(4) . . ?
C14 C13 C12 121.5(4) . . ?
C14 C13 H13A 119.2 . . ?
C12 C13 H13A 119.2 . . ?
C13 C14 C15 119.4(4) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
C14 C15 C16 120.4(4) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C11 C16 C15 121.1(4) . . ?
C11 C16 H16A 119.5 . . ?
C15 C16 H16A 119.5 . . ?
C26 C21 C22 119.0(3) . . ?
C26 C21 P1 122.9(3) . . ?
C22 C21 P1 118.0(3) . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C24 C25 C26 120.3(4) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C21 C26 C25 120.0(4) . . ?
C21 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C36 C31 C32 119.7(3) . . ?
C36 C31 P1 121.3(3) . . ?
C32 C31 P1 118.9(3) . . ?
C33 C32 C31 119.8(4) . . ?
C33 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C35 C34 C33 119.9(4) . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C36 120.5(4) . . ?
C34 C35 H35A 119.8 . . ?
C36 C35 H35A 119.8 . . ?
C31 C36 C35 119.9(4) . . ?
C31 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C46 C41 C42 118.9(4) . . ?
C46 C41 P2 119.3(3) . . ?
C42 C41 P2 121.8(3) . . ?
C43 C42 C41 119.5(4) . . ?
C43 C42 C8 114.7(4) . . ?
C41 C42 C8 125.7(4) . . ?
C44 C43 C42 120.6(4) . . ?
C44 C43 H43A 119.7 . . ?
C42 C43 H43A 119.7 . . ?
C45 C44 C43 120.0(4) . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C44 C45 C46 120.1(5) . . ?
C44 C45 H45A 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C41 C46 C45 120.9(4) . . ?
C41 C46 H46A 119.6 . . ?
C45 C46 H46A 119.6 . . ?
C56 C51 C52 118.8(3) . . ?
C56 C51 P2 122.2(3) . . ?
C52 C51 P2 118.9(3) . . ?
C53 C52 C51 120.0(4) . . ?
C53 C52 H52A 120.0 . . ?
C51 C52 H52A 120.0 . . ?
C54 C53 C52 120.8(4) . . ?
C54 C53 H53A 119.6 . . ?
C52 C53 H53A 119.6 . . ?
C53 C54 C55 119.4(4) . . ?
C53 C54 H54A 120.3 . . ?
C55 C54 H54A 120.3 . . ?
C54 C55 C56 120.4(4) . . ?
C54 C55 H55A 119.8 . . ?
C56 C55 H55A 119.8 . . ?
C55 C56 C51 120.5(4) . . ?
C55 C56 H56A 119.8 . . ?
C51 C56 H56A 119.8 . . ?
C66 C61 C62 119.5(3) . . ?
C66 C61 P2 117.5(3) . . ?
C62 C61 P2 122.7(3) . . ?
C63 C62 C61 119.7(4) . . ?
C63 C62 H62A 120.1 . . ?
C61 C62 H62A 120.1 . . ?
C64 C63 C62 120.4(4) . . ?
C64 C63 H63A 119.8 . . ?
C62 C63 H63A 119.8 . . ?
C63 C64 C65 120.2(4) . . ?
C63 C64 H64A 119.9 . . ?
C65 C64 H64A 119.9 . . ?
C64 C65 C66 119.6(4) . . ?
C64 C65 H65A 120.2 . . ?
C66 C65 H65A 120.2 . . ?
C65 C66 C61 120.5(4) . . ?
C65 C66 H66A 119.7 . . ?
C61 C66 H66A 119.7 . . ?
O4A N3A O3A 123.5(9) . . ?
O4A N3A C5A 121.2(8) . . ?
O3A N3A C5A 113.9(10) . . ?
N1 C2A C3A 133.0(10) . . ?
N1 C2A C7A 106.0(10) . . ?
C3A C2A C7A 121.0(13) . . ?
C4A C3A C2A 120.5(10) . . ?
C4A C3A H3A 119.7 . . ?
C2A C3A H3A 119.7 . . ?
C3A C4A C5A 118.7(9) . . ?
C3A C4A H4A 120.6 . . ?
C5A C4A H4A 120.6 . . ?
C6A C5A C4A 123.8(10) . . ?
C6A C5A N3A 115.8(9) . . ?
C4A C5A N3A 120.4(10) . . ?
C5A C6A C7A 115.9(9) . . ?
C5A C6A H6A 122.1 . . ?
C7A C6A H6A 122.1 . . ?
C2A C7A C6A 119.9(10) . . ?
C2A C7A N2 119.5(10) . . ?
C6A C7A N2 120.5(9) . . ?
O4 N3 O3 131.7(16) . . ?
O4 N3 C4 113.9(13) . . ?
O3 N3 C4 113.2(19) . . ?
N2 C7 C2 107.1(11) . . ?
N2 C7 C6 132.0(12) . . ?
C2 C7 C6 120.9(12) . . ?
C5 C6 C7 118.9(13) . . ?
C5 C6 H3AA 120.6 . . ?
C7 C6 H3AA 120.6 . . ?
C6 C5 C4 119.5(11) . . ?
C6 C5 H4AA 120.3 . . ?
C4 C5 H4AA 120.3 . . ?
C3 C4 C5 124.7(13) . . ?
C3 C4 N3 121.7(18) . . ?
C5 C4 N3 113.6(13) . . ?
C4 C3 C2 118.1(14) . . ?
C4 C3 H6AA 120.9 . . ?
C2 C3 H6AA 120.9 . . ?
C7 C2 C3 117.9(11) . . ?
C7 C2 N1 119.5(10) . . ?
C3 C2 N1 122.7(11) . . ?
Cl3 C70 Cl4 111.9(6) . . ?
Cl3 C70 Cl5 107.2(4) . . ?
Cl4 C70 Cl5 113.6(4) . . ?
Cl3 C70 H70A 108.0 . . ?
Cl4 C70 H70A 108.0 . . ?
Cl5 C70 H70A 108.0 . . ?
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 N2 1.967(3) . ?
Ru1 N1 1.989(3) . ?
Ru1 P1 2.3586(9) . ?
Ru1 P2 2.3684(10) . ?
Ru1 Cl2 2.3948(9) . ?
Ru1 Cl1 2.4077(9) . ?
P1 C31 1.814(3) . ?
P1 C21 1.817(3) . ?
P1 C11 1.821(4) . ?
P2 C51 1.808(4) . ?
P2 C61 1.819(3) . ?
P2 C41 1.822(4) . ?
O1 C1 1.213(5) . ?
O2 C8 1.211(5) . ?
N1 C2A 1.275(18) . ?
N1 C1 1.420(6) . ?
N1 C2 1.491(15) . ?
N2 C7 1.201(15) . ?
N2 C8 1.429(6) . ?
N2 C7A 1.514(12) . ?
C1 C12 1.484(6) . ?
C8 C42 1.485(7) . ?
C11 C16 1.383(5) . ?
C11 C12 1.419(5) . ?
C12 C13 1.395(6) . ?
C13 C14 1.379(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.380(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.388(6) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C21 C26 1.395(5) . ?
C21 C22 1.397(5) . ?
C22 C23 1.389(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.384(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.373(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.396(5) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C31 C36 1.382(5) . ?
C31 C32 1.397(5) . ?
C32 C33 1.390(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.379(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.379(7) . ?
C34 H34A 0.9500 . ?
C35 C36 1.387(5) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C41 C46 1.386(6) . ?
C41 C42 1.413(5) . ?
C42 C43 1.389(6) . ?
C43 C44 1.383(8) . ?
C43 H43A 0.9500 . ?
C44 C45 1.380(7) . ?
C44 H44A 0.9500 . ?
C45 C46 1.386(6) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C51 C56 1.387(5) . ?
C51 C52 1.389(5) . ?
C52 C53 1.386(6) . ?
C52 H52A 0.9500 . ?
C53 C54 1.370(6) . ?
C53 H53A 0.9500 . ?
C54 C55 1.377(6) . ?
C54 H54A 0.9500 . ?
C55 C56 1.381(6) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C61 C66 1.390(5) . ?
C61 C62 1.391(5) . ?
C62 C63 1.386(6) . ?
C62 H62A 0.9500 . ?
C63 C64 1.380(7) . ?
C63 H63A 0.9500 . ?
C64 C65 1.386(6) . ?
C64 H64A 0.9500 . ?
C65 C66 1.387(5) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
O3A N3A 1.302(16) . ?
O4A N3A 1.185(10) . ?
N3A C5A 1.480(12) . ?
C2A C3A 1.377(19) . ?
C2A C7A 1.419(11) . ?
C3A C4A 1.348(13) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.424(13) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.379(15) . ?
C6A C7A 1.423(16) . ?
C6A H6A 0.9500 . ?
O3 N3 1.25(3) . ?
O4 N3 1.211(17) . ?
N3 C4 1.454(18) . ?
C7 C2 1.426(14) . ?
C7 C6 1.440(19) . ?
C6 C5 1.352(18) . ?
C6 H3AA 0.9500 . ?
C5 C4 1.41(2) . ?
C5 H4AA 0.9500 . ?
C4 C3 1.338(19) . ?
C3 C2 1.444(17) . ?
C3 H6AA 0.9500 . ?
C70 Cl3 1.728(8) . ?
C70 Cl4 1.747(8) . ?
C70 Cl5 1.779(11) . ?
C70 H70A 1.0000 . ?
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 Ru1 P1 C31 114.04(18) . . . . ?
N1 Ru1 P1 C31 -170.63(17) . . . . ?
P2 Ru1 P1 C31 -32.7(4) . . . . ?
Cl2 Ru1 P1 C31 17.81(14) . . . . ?
Cl1 Ru1 P1 C31 -73.86(14) . . . . ?
N2 Ru1 P1 C21 -9.54(17) . . . . ?
N1 Ru1 P1 C21 65.79(16) . . . . ?
P2 Ru1 P1 C21 -156.2(3) . . . . ?
Cl2 Ru1 P1 C21 -105.77(13) . . . . ?
Cl1 Ru1 P1 C21 162.56(13) . . . . ?
N2 Ru1 P1 C11 -124.60(16) . . . . ?
N1 Ru1 P1 C11 -49.27(16) . . . . ?
P2 Ru1 P1 C11 88.7(3) . . . . ?
Cl2 Ru1 P1 C11 139.18(12) . . . . ?
Cl1 Ru1 P1 C11 47.50(12) . . . . ?
N2 Ru1 P2 C51 -168.42(17) . . . . ?
N1 Ru1 P2 C51 116.11(17) . . . . ?
P1 Ru1 P2 C51 -20.9(4) . . . . ?
Cl2 Ru1 P2 C51 -71.64(13) . . . . ?
Cl1 Ru1 P2 C51 20.13(13) . . . . ?
N2 Ru1 P2 C61 68.46(16) . . . . ?
N1 Ru1 P2 C61 -7.01(16) . . . . ?
P1 Ru1 P2 C61 -144.0(3) . . . . ?
Cl2 Ru1 P2 C61 165.24(12) . . . . ?
Cl1 Ru1 P2 C61 -102.99(12) . . . . ?
N2 Ru1 P2 C41 -45.32(17) . . . . ?
N1 Ru1 P2 C41 -120.79(17) . . . . ?
P1 Ru1 P2 C41 102.2(3) . . . . ?
Cl2 Ru1 P2 C41 51.46(13) . . . . ?
Cl1 Ru1 P2 C41 143.23(13) . . . . ?
N2 Ru1 N1 C2A -1.0(9) . . . . ?
P1 Ru1 N1 C2A -109.6(9) . . . . ?
P2 Ru1 N1 C2A 74.6(9) . . . . ?
Cl2 Ru1 N1 C2A -67.5(10) . . . . ?
Cl1 Ru1 N1 C2A 165.9(9) . . . . ?
N2 Ru1 N1 C1 179.3(3) . . . . ?
P1 Ru1 N1 C1 70.7(3) . . . . ?
P2 Ru1 N1 C1 -105.1(3) . . . . ?
Cl2 Ru1 N1 C1 112.9(5) . . . . ?
Cl1 Ru1 N1 C1 -13.8(3) . . . . ?
N2 Ru1 N1 C2 -4.2(6) . . . . ?
P1 Ru1 N1 C2 -112.8(6) . . . . ?
P2 Ru1 N1 C2 71.4(6) . . . . ?
Cl2 Ru1 N1 C2 -70.7(8) . . . . ?
Cl1 Ru1 N1 C2 162.7(6) . . . . ?
N1 Ru1 N2 C7 6.7(9) . . . . ?
P1 Ru1 N2 C7 82.5(9) . . . . ?
P2 Ru1 N2 C7 -101.0(9) . . . . ?
Cl2 Ru1 N2 C7 175.1(8) . . . . ?
Cl1 Ru1 N2 C7 -63.0(10) . . . . ?
N1 Ru1 N2 C8 -179.4(3) . . . . ?
P1 Ru1 N2 C8 -103.6(3) . . . . ?
P2 Ru1 N2 C8 73.0(3) . . . . ?
Cl2 Ru1 N2 C8 -11.0(3) . . . . ?
Cl1 Ru1 N2 C8 111.0(5) . . . . ?
N1 Ru1 N2 C7A 1.4(6) . . . . ?
P1 Ru1 N2 C7A 77.2(6) . . . . ?
P2 Ru1 N2 C7A -106.2(6) . . . . ?
Cl2 Ru1 N2 C7A 169.8(6) . . . . ?
Cl1 Ru1 N2 C7A -68.3(8) . . . . ?
C2A N1 C1 O1 -53.8(9) . . . . ?
C2 N1 C1 O1 -49.9(9) . . . . ?
Ru1 N1 C1 O1 125.9(4) . . . . ?
C2A N1 C1 C12 125.3(8) . . . . ?
C2 N1 C1 C12 129.3(8) . . . . ?
Ru1 N1 C1 C12 -55.0(4) . . . . ?
C7 N2 C8 O2 -66.0(9) . . . . ?
C7A N2 C8 O2 -61.8(8) . . . . ?
Ru1 N2 C8 O2 119.1(4) . . . . ?
C7 N2 C8 C42 112.1(8) . . . . ?
C7A N2 C8 C42 116.3(7) . . . . ?
Ru1 N2 C8 C42 -62.8(5) . . . . ?
C31 P1 C11 C16 -18.6(3) . . . . ?
C21 P1 C11 C16 93.2(3) . . . . ?
Ru1 P1 C11 C16 -147.5(3) . . . . ?
C31 P1 C11 C12 158.7(3) . . . . ?
C21 P1 C11 C12 -89.4(3) . . . . ?
Ru1 P1 C11 C12 29.9(3) . . . . ?
C16 C11 C12 C13 -0.4(5) . . . . ?
P1 C11 C12 C13 -177.7(3) . . . . ?
C16 C11 C12 C1 179.7(3) . . . . ?
P1 C11 C12 C1 2.3(5) . . . . ?
O1 C1 C12 C13 1.0(6) . . . . ?
N1 C1 C12 C13 -178.1(3) . . . . ?
O1 C1 C12 C11 -179.0(4) . . . . ?
N1 C1 C12 C11 1.8(6) . . . . ?
C11 C12 C13 C14 1.7(6) . . . . ?
C1 C12 C13 C14 -178.4(4) . . . . ?
C12 C13 C14 C15 -1.4(7) . . . . ?
C13 C14 C15 C16 -0.2(7) . . . . ?
C12 C11 C16 C15 -1.2(5) . . . . ?
P1 C11 C16 C15 176.2(3) . . . . ?
C14 C15 C16 C11 1.5(6) . . . . ?
C31 P1 C21 C26 101.9(3) . . . . ?
C11 P1 C21 C26 -10.4(3) . . . . ?
Ru1 P1 C21 C26 -127.4(3) . . . . ?
C31 P1 C21 C22 -79.4(3) . . . . ?
C11 P1 C21 C22 168.4(3) . . . . ?
Ru1 P1 C21 C22 51.4(3) . . . . ?
C26 C21 C22 C23 -0.8(5) . . . . ?
P1 C21 C22 C23 -179.6(3) . . . . ?
C21 C22 C23 C24 1.7(6) . . . . ?
C22 C23 C24 C25 -1.6(6) . . . . ?
C23 C24 C25 C26 0.6(6) . . . . ?
C22 C21 C26 C25 -0.3(5) . . . . ?
P1 C21 C26 C25 178.5(3) . . . . ?
C24 C25 C26 C21 0.4(6) . . . . ?
C21 P1 C31 C36 13.2(4) . . . . ?
C11 P1 C31 C36 124.5(3) . . . . ?
Ru1 P1 C31 C36 -113.2(3) . . . . ?
C21 P1 C31 C32 -170.2(3) . . . . ?
C11 P1 C31 C32 -58.9(4) . . . . ?
Ru1 P1 C31 C32 63.4(3) . . . . ?
C36 C31 C32 C33 -0.2(6) . . . . ?
P1 C31 C32 C33 -176.8(3) . . . . ?
C31 C32 C33 C34 1.9(7) . . . . ?
C32 C33 C34 C35 -2.6(7) . . . . ?
C33 C34 C35 C36 1.6(8) . . . . ?
C32 C31 C36 C35 -0.8(6) . . . . ?
P1 C31 C36 C35 175.8(4) . . . . ?
C34 C35 C36 C31 0.0(8) . . . . ?
C51 P2 C41 C46 -26.1(4) . . . . ?
C61 P2 C41 C46 87.2(3) . . . . ?
Ru1 P2 C41 C46 -156.7(3) . . . . ?
C51 P2 C41 C42 153.6(3) . . . . ?
C61 P2 C41 C42 -93.1(3) . . . . ?
Ru1 P2 C41 C42 23.0(3) . . . . ?
C46 C41 C42 C43 0.8(6) . . . . ?
P2 C41 C42 C43 -178.9(3) . . . . ?
C46 C41 C42 C8 -175.4(4) . . . . ?
P2 C41 C42 C8 4.8(6) . . . . ?
O2 C8 C42 C43 8.0(7) . . . . ?
N2 C8 C42 C43 -170.0(4) . . . . ?
O2 C8 C42 C41 -175.6(5) . . . . ?
N2 C8 C42 C41 6.4(6) . . . . ?
C41 C42 C43 C44 -0.9(7) . . . . ?
C8 C42 C43 C44 175.7(4) . . . . ?
C42 C43 C44 C45 0.4(7) . . . . ?
C43 C44 C45 C46 0.2(7) . . . . ?
C42 C41 C46 C45 -0.2(6) . . . . ?
P2 C41 C46 C45 179.5(3) . . . . ?
C44 C45 C46 C41 -0.3(7) . . . . ?
C61 P2 C51 C56 11.8(4) . . . . ?
C41 P2 C51 C56 123.3(3) . . . . ?
Ru1 P2 C51 C56 -111.9(3) . . . . ?
C61 P2 C51 C52 -171.6(3) . . . . ?
C41 P2 C51 C52 -60.0(4) . . . . ?
Ru1 P2 C51 C52 64.8(4) . . . . ?
C56 C51 C52 C53 -0.4(7) . . . . ?
P2 C51 C52 C53 -177.2(4) . . . . ?
C51 C52 C53 C54 1.7(8) . . . . ?
C52 C53 C54 C55 -1.7(8) . . . . ?
C53 C54 C55 C56 0.6(8) . . . . ?
C54 C55 C56 C51 0.6(7) . . . . ?
C52 C51 C56 C55 -0.7(7) . . . . ?
P2 C51 C56 C55 176.0(4) . . . . ?
C51 P2 C61 C66 -72.8(3) . . . . ?
C41 P2 C61 C66 174.6(3) . . . . ?
Ru1 P2 C61 C66 57.4(3) . . . . ?
C51 P2 C61 C62 113.4(3) . . . . ?
C41 P2 C61 C62 0.8(4) . . . . ?
Ru1 P2 C61 C62 -116.3(3) . . . . ?
C66 C61 C62 C63 0.3(6) . . . . ?
P2 C61 C62 C63 173.9(3) . . . . ?
C61 C62 C63 C64 0.3(7) . . . . ?
C62 C63 C64 C65 -0.4(7) . . . . ?
C63 C64 C65 C66 -0.1(6) . . . . ?
C64 C65 C66 C61 0.6(6) . . . . ?
C62 C61 C66 C65 -0.7(5) . . . . ?
P2 C61 C66 C65 -174.7(3) . . . . ?
C1 N1 C2A C3A 0.9(19) . . . . ?
C2 N1 C2A C3A -170(5) . . . . ?
Ru1 N1 C2A C3A -178.8(12) . . . . ?
C1 N1 C2A C7A 179.8(8) . . . . ?
C2 N1 C2A C7A 9(3) . . . . ?
Ru1 N1 C2A C7A 0.1(14) . . . . ?
N1 C2A C3A C4A 177.3(13) . . . . ?
C7A C2A C3A C4A -1.5(19) . . . . ?
C2A C3A C4A C5A 2.9(16) . . . . ?
C3A C4A C5A C6A -2.8(16) . . . . ?
C3A C4A C5A N3A 177.9(10) . . . . ?
O4A N3A C5A C6A 22.4(15) . . . . ?
O3A N3A C5A C6A -170.5(13) . . . . ?
O4A N3A C5A C4A -158.3(10) . . . . ?
O3A N3A C5A C4A 8.8(17) . . . . ?
C4A C5A C6A C7A 1.2(17) . . . . ?
N3A C5A C6A C7A -179.5(10) . . . . ?
N1 C2A C7A C6A -179.2(12) . . . . ?
C3A C2A C7A C6A -0.2(19) . . . . ?
N1 C2A C7A N2 1.3(15) . . . . ?
C3A C2A C7A N2 -179.7(12) . . . . ?
C5A C6A C7A C2A 0.3(16) . . . . ?
C5A C6A C7A N2 179.8(10) . . . . ?
C7 N2 C7A C2A -168(4) . . . . ?
C8 N2 C7A C2A 178.8(8) . . . . ?
Ru1 N2 C7A C2A -2.0(12) . . . . ?
C7 N2 C7A C6A 12(3) . . . . ?
C8 N2 C7A C6A -0.7(14) . . . . ?
Ru1 N2 C7A C6A 178.5(9) . . . . ?
C8 N2 C7 C2 179.3(8) . . . . ?
C7A N2 C7 C2 10(3) . . . . ?
Ru1 N2 C7 C2 -6.0(13) . . . . ?
C8 N2 C7 C6 -2.0(17) . . . . ?
C7A N2 C7 C6 -171(5) . . . . ?
Ru1 N2 C7 C6 172.7(11) . . . . ?
N2 C7 C6 C5 -179.7(13) . . . . ?
C2 C7 C6 C5 -1.1(18) . . . . ?
C7 C6 C5 C4 1.1(19) . . . . ?
C6 C5 C4 C3 -2(2) . . . . ?
C6 C5 C4 N3 178.4(12) . . . . ?
O4 N3 C4 C3 8(2) . . . . ?
O3 N3 C4 C3 177.2(19) . . . . ?
O4 N3 C4 C5 -172.0(15) . . . . ?
O3 N3 C4 C5 -3(2) . . . . ?
C5 C4 C3 C2 2(2) . . . . ?
N3 C4 C3 C2 -177.8(13) . . . . ?
N2 C7 C2 C3 -179.4(12) . . . . ?
C6 C7 C2 C3 1.7(18) . . . . ?
N2 C7 C2 N1 1.3(14) . . . . ?
C6 C7 C2 N1 -177.6(12) . . . . ?
C4 C3 C2 C7 -2.3(18) . . . . ?
C4 C3 C2 N1 177.0(12) . . . . ?
C2A N1 C2 C7 -169(4) . . . . ?
C1 N1 C2 C7 179.5(8) . . . . ?
Ru1 N1 C2 C7 3.1(12) . . . . ?
C2A N1 C2 C3 12(3) . . . . ?
C1 N1 C2 C3 0.2(16) . . . . ?
Ru1 N1 C2 C3 -176.2(10) . . . . ?
