#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/42/7014240.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_7014240
loop_
_publ_author_name
'Adams, Christopher J.'
'Bowen, Lucy E.'
'Humphrey, Mark G.'
'Morrall, Joseph P. L.'
'Samoc, Marek'
'Yellowlees, Lesley J.'
_publ_section_title
;
 Ruthenium bipyridyl compounds with two terminal alkynyl ligands.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4130
_journal_page_last               4138
_journal_paper_doi               10.1039/b411609g
_journal_year                    2004
_chemical_formula_sum            'C79.5 H64 I2 N4 O4 P2 Ru'
_chemical_formula_weight         1556.16
_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                90.29(3)
_cell_angle_beta                 92.81(3)
_cell_angle_gamma                100.88(3)
_cell_formula_units_Z            4
_cell_length_a                   15.158(3)
_cell_length_b                   20.783(4)
_cell_length_c                   21.935(4)
_cell_measurement_reflns_used    ****
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.25
_cell_volume                     6777(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXH-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans with narrow frames'
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            68419
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         0.93
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             3124
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.504
_refine_diff_density_min         -4.625
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1774
_refine_ls_number_reflns         30886
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0587P)²+28.6357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1473
_reflns_number_gt                24031
_reflns_number_total             30886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b411609g.txt
_cod_data_source_block           3C.2.5toluene
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C79.50 H64 I2 N4 O4 P2 Ru'
_cod_database_code               7014240
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 -0.50545(2) 0.286043(19) 0.345594(16) 0.02323(8) Uani 1 1 d . A .
N1 N -0.5945(2) 0.35242(19) 0.34378(19) 0.0282(9) Uani 1 1 d . . .
C1 C -0.5695(3) 0.4178(3) 0.3511(3) 0.0400(14) Uani 1 1 d . . .
H1A H -0.5072 0.4361 0.3563 0.048 Uiso 1 1 calc R . .
C2 C -0.6304(4) 0.4594(3) 0.3514(4) 0.058(2) Uani 1 1 d . . .
H2A H -0.6101 0.5053 0.3561 0.070 Uiso 1 1 calc R . .
C3 C -0.7220(4) 0.4332(3) 0.3448(3) 0.0514(17) Uani 1 1 d . . .
C4 C -0.7485(3) 0.3663(2) 0.3367(3) 0.0375(13) Uani 1 1 d . . .
H4A H -0.8105 0.3471 0.3323 0.045 Uiso 1 1 calc R . .
C5 C -0.6836(3) 0.3272(2) 0.3349(2) 0.0258(10) Uani 1 1 d . . .
C6 C -0.7052(3) 0.2556(2) 0.32375(19) 0.0205(8) Uani 1 1 d . . .
C7 C -0.7920(3) 0.2217(2) 0.3102(2) 0.0230(9) Uani 1 1 d . . .
H7A H -0.8413 0.2440 0.3084 0.028 Uiso 1 1 calc R . .
C8 C -0.8053(3) 0.1547(2) 0.2993(2) 0.0253(9) Uani 1 1 d . . .
C9 C -0.7331(3) 0.1234(2) 0.3021(3) 0.0344(12) Uani 1 1 d . . .
H9A H -0.7411 0.0775 0.2948 0.041 Uiso 1 1 calc R . .
C10 C -0.6485(3) 0.1602(2) 0.3157(2) 0.0309(11) Uani 1 1 d . . .
H10A H -0.5987 0.1385 0.3176 0.037 Uiso 1 1 calc R . .
N2 N -0.6331(2) 0.22538(18) 0.32637(17) 0.0224(8) Uani 1 1 d . . .
I1 I -0.81424(3) 0.495528(19) 0.34846(3) 0.0795(2) Uani 1 1 d . . .
I2 I -0.93482(2) 0.100497(16) 0.280141(17) 0.03616(9) Uani 1 1 d . . .
C11 C -0.4345(3) 0.2146(3) 0.3444(2) 0.0307(11) Uani 1 1 d . . .
C12 C -0.3941(3) 0.1698(3) 0.3433(3) 0.0381(12) Uani 1 1 d . . .
C13 C -0.3381(3) 0.1226(3) 0.3363(3) 0.0400(13) Uani 1 1 d . . .
C14 C -0.3446(4) 0.0664(3) 0.3729(4) 0.062(2) Uani 1 1 d . . .
H14A H -0.3892 0.0587 0.4024 0.074 Uiso 1 1 calc R . .
C15 C -0.2886(4) 0.0228(3) 0.3672(4) 0.065(2) Uani 1 1 d . . .
H15A H -0.2936 -0.0144 0.3927 0.078 Uiso 1 1 calc R . .
C16 C -0.2250(4) 0.0331(3) 0.3242(3) 0.0514(17) Uani 1 1 d . . .
C17 C -0.2192(4) 0.0850(3) 0.2855(3) 0.0504(16) Uani 1 1 d . . .
H17A H -0.1772 0.0902 0.2543 0.060 Uiso 1 1 calc R . .
C18 C -0.2750(4) 0.1295(3) 0.2921(3) 0.0453(14) Uani 1 1 d . . .
H18A H -0.2701 0.1659 0.2656 0.054 Uiso 1 1 calc R . .
N3 N -0.1647(4) -0.0130(3) 0.3171(3) 0.0579(16) Uani 1 1 d . . .
O1 O -0.1715(4) -0.0589(3) 0.3527(3) 0.0855(19) Uani 1 1 d . . .
O2 O -0.1120(3) -0.0049(2) 0.2765(3) 0.0661(15) Uani 1 1 d . . .
C19 C -0.3970(3) 0.3552(3) 0.3621(2) 0.0324(11) Uani 1 1 d . . .
C20 C -0.3326(3) 0.3987(3) 0.3722(3) 0.0394(13) Uani 1 1 d . . .
C21 C -0.2484(3) 0.4420(2) 0.3800(3) 0.0361(12) Uani 1 1 d . . .
C22 C -0.2127(3) 0.4648(3) 0.4389(3) 0.0411(13) Uani 1 1 d . . .
H22A H -0.2469 0.4527 0.4735 0.049 Uiso 1 1 calc R . .
C23 C -0.1292(4) 0.5041(3) 0.4463(3) 0.0400(13) Uani 1 1 d . . .
H23A H -0.1055 0.5192 0.4858 0.048 Uiso 1 1 calc R . .
C24 C -0.0806(3) 0.5212(2) 0.3958(3) 0.0338(12) Uani 1 1 d . . .
C25 C -0.1116(4) 0.4998(2) 0.3375(3) 0.0371(12) Uani 1 1 d . . .
H25A H -0.0760 0.5117 0.3035 0.045 Uiso 1 1 calc R . .
C26 C -0.1961(4) 0.4606(2) 0.3303(3) 0.0375(12) Uani 1 1 d . . .
H26A H -0.2190 0.4460 0.2905 0.045 Uiso 1 1 calc R . .
N4 N 0.0087(3) 0.5621(2) 0.4039(3) 0.0414(12) Uani 1 1 d . . .
O3 O 0.0511(3) 0.57850(19) 0.3575(2) 0.0465(10) Uani 1 1 d . . .
O4 O 0.0384(3) 0.5790(2) 0.4555(2) 0.0580(13) Uani 1 1 d . . .
P1 P -0.47532(7) 0.30617(6) 0.24240(5) 0.0207(2) Uani 1 1 d . . .
C1A C -0.5222(3) 0.2441(2) 0.1839(2) 0.0247(9) Uani 1 1 d . . .
C1B C -0.5230(3) 0.1793(2) 0.1976(3) 0.0339(11) Uani 1 1 d . . .
H1BA H -0.5071 0.1678 0.2379 0.041 Uiso 1 1 calc R . .
C1C C -0.5468(4) 0.1306(3) 0.1527(3) 0.0526(17) Uani 1 1 d . . .
H1CA H -0.5493 0.0859 0.1629 0.063 Uiso 1 1 calc R . .
C1D C -0.5666(4) 0.1472(4) 0.0933(3) 0.059(2) Uani 1 1 d . . .
H1DA H -0.5808 0.1142 0.0624 0.071 Uiso 1 1 calc R . .
C1E C -0.5656(4) 0.2114(4) 0.0793(3) 0.0476(16) Uani 1 1 d . . .
H1EA H -0.5795 0.2228 0.0385 0.057 Uiso 1 1 calc R . .
C1F C -0.5447(3) 0.2602(3) 0.1240(2) 0.0333(11) Uani 1 1 d . . .
H1FA H -0.5456 0.3045 0.1139 0.040 Uiso 1 1 calc R . .
C1G C -0.5151(3) 0.3802(2) 0.2188(2) 0.0271(10) Uani 1 1 d . . .
C1H C -0.6062(3) 0.3771(3) 0.2024(3) 0.0346(11) Uani 1 1 d . . .
H1HA H -0.6445 0.3356 0.1962 0.042 Uiso 1 1 calc R . .
C1I C -0.6413(4) 0.4338(3) 0.1950(3) 0.0472(15) Uani 1 1 d . . .
H1IA H -0.7031 0.4312 0.1836 0.057 Uiso 1 1 calc R . .
C1J C -0.5852(4) 0.4945(3) 0.2046(3) 0.0540(17) Uani 1 1 d . . .
H1JA H -0.6090 0.5334 0.2003 0.065 Uiso 1 1 calc R . .
C1K C -0.4946(4) 0.4984(3) 0.2204(3) 0.0452(14) Uani 1 1 d . . .
H1KA H -0.4566 0.5400 0.2267 0.054 Uiso 1 1 calc R . .
C1L C -0.4593(3) 0.4420(2) 0.2271(2) 0.0316(11) Uani 1 1 d . . .
H1LA H -0.3970 0.4451 0.2374 0.038 Uiso 1 1 calc R . .
C1M C -0.3585(3) 0.3208(2) 0.2192(2) 0.0231(9) Uani 1 1 d . . .
C1N C -0.2897(3) 0.3044(2) 0.2559(2) 0.0261(9) Uani 1 1 d . . .
H1NA H -0.3008 0.2895 0.2962 0.031 Uiso 1 1 calc R . .
C1O C -0.2039(3) 0.3097(2) 0.2338(2) 0.0316(11) Uani 1 1 d . . .
H1OA H -0.1568 0.2985 0.2594 0.038 Uiso 1 1 calc R . .
C1P C -0.1863(3) 0.3309(2) 0.1755(2) 0.0297(10) Uani 1 1 d . . .
H1PA H -0.1278 0.3340 0.1608 0.036 Uiso 1 1 calc R . .
C1Q C -0.2549(3) 0.3476(2) 0.1387(2) 0.0303(10) Uani 1 1 d . . .
H1QA H -0.2434 0.3623 0.0984 0.036 Uiso 1 1 calc R . .
C1R C -0.3403(3) 0.3431(2) 0.1602(2) 0.0274(10) Uani 1 1 d . . .
H1RA H -0.3868 0.3552 0.1348 0.033 Uiso 1 1 calc R . .
P2 P -0.51302(11) 0.2707(2) 0.45185(8) 0.1220(14) Uani 1 1 d . . .
C2A C -0.4114(3) 0.2866(3) 0.5003(2) 0.0354(12) Uani 1 1 d . A .
C2B C -0.3269(4) 0.2873(3) 0.4776(2) 0.0448(14) Uani 1 1 d . . .
H2BA H -0.3223 0.2757 0.4361 0.054 Uiso 1 1 calc R A .
C2C C -0.2490(4) 0.3050(3) 0.5154(3) 0.0397(12) Uani 1 1 d . A .
H2CA H -0.1917 0.3050 0.4998 0.048 Uiso 1 1 calc R . .
C2D C -0.2559(4) 0.3223(3) 0.5752(3) 0.0520(16) Uani 1 1 d . . .
H2DA H -0.2032 0.3366 0.6005 0.062 Uiso 1 1 calc R A .
C2E C -0.3393(4) 0.3190(4) 0.5983(3) 0.066(2) Uani 1 1 d . A .
H2EA H -0.3438 0.3290 0.6402 0.079 Uiso 1 1 calc R . .
C2F C -0.4165(4) 0.3013(3) 0.5614(2) 0.0384(12) Uani 1 1 d . . .
H2FA H -0.4736 0.2993 0.5781 0.046 Uiso 1 1 calc R A .
C2G C -0.5407(7) 0.3698(5) 0.4775(4) 0.029(2) Uani 0.50 1 d P A -1
C2H C -0.4743(8) 0.4235(6) 0.4887(5) 0.040(3) Uani 0.50 1 d PD A -1
H2HA H -0.4131 0.4188 0.4904 0.048 Uiso 0.50 1 calc PR A -1
C2I C -0.4957(12) 0.4853(8) 0.4974(9) 0.050(4) Uani 0.50 1 d PD A -1
H2IC H -0.4493 0.5229 0.5028 0.060 Uiso 0.50 1 calc PR A -1
C2J C -0.5860(9) 0.4912(8) 0.4983(6) 0.062(4) Uani 0.50 1 d PD A -1
H2JA H -0.6012 0.5327 0.5059 0.074 Uiso 0.50 1 calc PR A -1
C2K C -0.6526(9) 0.4369(7) 0.4881(5) 0.054(4) Uani 0.50 1 d P A -1
H2KA H -0.7142 0.4403 0.4888 0.065 Uiso 0.50 1 calc PR A -1
C2L C -0.6279(7) 0.3765(6) 0.4767(4) 0.034(2) Uani 0.50 1 d P A -1
H2LA H -0.6737 0.3391 0.4682 0.041 Uiso 0.50 1 calc PR A -1
C2M C -0.5877(7) 0.2263(7) 0.4857(5) 0.037(2) Uani 0.50 1 d P A -1
C2N C -0.5906(9) 0.1638(7) 0.4640(6) 0.039(3) Uani 0.50 1 d P A -1
H2NA H -0.5502 0.1572 0.4338 0.046 Uiso 0.50 1 calc PR A -1
C2O C -0.6500(9) 0.1098(7) 0.4843(7) 0.058(4) Uani 0.50 1 d P A -1
H2OA H -0.6525 0.0674 0.4670 0.069 Uiso 0.50 1 calc PR A -1
C2P C -0.7061(10) 0.1197(8) 0.5310(7) 0.065(4) Uani 0.50 1 d P A -1
H2PA H -0.7472 0.0837 0.5461 0.078 Uiso 0.50 1 calc PR A -1
C2Q C -0.7018(9) 0.1806(9) 0.5544(6) 0.056(4) Uani 0.50 1 d P A -1
H2QA H -0.7357 0.1848 0.5891 0.068 Uiso 0.50 1 calc PR A -1
C2R C -0.650(3) 0.239(2) 0.5313(16) 0.063(11) Uani 0.50 1 d P A -1
H2RA H -0.6560 0.2813 0.5441 0.075 Uiso 0.50 1 calc PR A -1
C2G' C -0.5323(11) 0.1604(6) 0.4631(5) 0.046(3) Uani 0.50 1 d P A -2
C2H' C -0.4635(10) 0.1293(6) 0.4874(5) 0.052(3) Uani 0.50 1 d P A -2
H2HB H -0.4061 0.1546 0.4993 0.062 Uiso 0.50 1 calc PR A -2
C2I' C -0.4796(14) 0.0622(7) 0.4940(6) 0.076(5) Uani 0.50 1 d P A -2
H2IA H -0.4332 0.0414 0.5104 0.091 Uiso 0.50 1 calc PR A -2
C2J' C -0.5618(17) 0.0254(8) 0.4771(7) 0.095(7) Uani 0.50 1 d P A -2
H2JB H -0.5716 -0.0208 0.4815 0.114 Uiso 0.50 1 calc PR A -2
C2K' C -0.6307(16) 0.0543(8) 0.4537(8) 0.100(8) Uani 0.50 1 d P A -2
H2KB H -0.6879 0.0282 0.4429 0.120 Uiso 0.50 1 calc PR A -2
C2L' C -0.6156(11) 0.1231(8) 0.4459(6) 0.064(5) Uani 0.50 1 d P A -2
H2LB H -0.6622 0.1435 0.4291 0.077 Uiso 0.50 1 calc PR A -2
C2M' C -0.6058(7) 0.2683(7) 0.4964(5) 0.040(3) Uani 0.50 1 d P A -2
C2N' C -0.6308(8) 0.3272(8) 0.4885(5) 0.050(3) Uani 0.50 1 d P A -2
H2NB H -0.6009 0.3581 0.4610 0.060 Uiso 0.50 1 calc PR A -2
C2O' C -0.7032(9) 0.3419(8) 0.5225(6) 0.059(4) Uani 0.50 1 d P A -2
H2OC H -0.7222 0.3828 0.5184 0.070 Uiso 0.50 1 calc PR A -2
C2P' C -0.7444(7) 0.2944(6) 0.5614(5) 0.043(3) Uani 0.50 1 d P A -2
H2PB H -0.7950 0.3027 0.5820 0.052 Uiso 0.50 1 calc PR A -2
C2Q' C -0.7171(8) 0.2370(8) 0.5719(6) 0.054(3) Uani 0.50 1 d P A -2
H2QB H -0.7460 0.2066 0.6002 0.064 Uiso 0.50 1 calc PR A -2
C2R' C -0.6444(18) 0.2237(18) 0.5395(12) 0.033(6) Uani 0.50 1 d P A -2
H2RB H -0.6218 0.1847 0.5469 0.039 Uiso 0.50 1 calc PR A -2
Ru1A Ru 0.19670(2) 0.236254(16) -0.151052(15) 0.01817(8) Uani 1 1 d . . .
N1A N 0.1101(2) 0.28733(17) -0.10390(16) 0.0211(7) Uani 1 1 d . . .
C1A' C 0.1358(3) 0.3445(2) -0.0726(2) 0.0232(9) Uani 1 1 d . . .
H1AA H 0.1983 0.3621 -0.0674 0.028 Uiso 1 1 calc R . .
C2A' C 0.0765(3) 0.3785(2) -0.0479(2) 0.0267(10) Uani 1 1 d . . .
H2AA H 0.0976 0.4188 -0.0265 0.032 Uiso 1 1 calc R . .
C3A C -0.0151(3) 0.3527(2) -0.0547(2) 0.0281(10) Uani 1 1 d . . .
C4A C -0.0435(3) 0.2943(2) -0.0867(2) 0.0284(10) Uani 1 1 d . . .
H4AA H -0.1057 0.2758 -0.0919 0.034 Uiso 1 1 calc R . .
C5A C 0.0205(3) 0.2629(2) -0.1112(2) 0.0228(9) Uani 1 1 d . . .
C6A C -0.0037(3) 0.2025(2) -0.1489(2) 0.0225(9) Uani 1 1 d . . .
C7A C -0.0919(3) 0.1685(2) -0.1579(2) 0.0291(10) Uani 1 1 d . . .
H7AA H -0.1402 0.1842 -0.1406 0.035 Uiso 1 1 calc R . .
C8A C -0.1076(3) 0.1110(2) -0.1927(2) 0.0321(11) Uani 1 1 d . . .
C9A C -0.0366(3) 0.0898(2) -0.2185(2) 0.0279(10) Uani 1 1 d . . .
H9AA H -0.0463 0.0509 -0.2428 0.033 Uiso 1 1 calc R . .
C10A C 0.0485(3) 0.1263(2) -0.20800(19) 0.0220(9) Uani 1 1 d . . .
H10B H 0.0972 0.1118 -0.2259 0.026 Uiso 1 1 calc R . .
N2A N 0.0664(2) 0.18174(17) -0.17353(16) 0.0202(7) Uani 1 1 d . . .
I1A I -0.10893(2) 0.403241(17) -0.019958(17) 0.03711(9) Uani 1 1 d . . .
I2A I -0.23674(2) 0.05416(2) -0.20408(2) 0.05441(13) Uani 1 1 d . . .
C11A C 0.2621(3) 0.1816(2) -0.2000(2) 0.0210(8) Uani 1 1 d . . .
C12A C 0.3029(3) 0.1467(2) -0.2281(2) 0.0259(9) Uani 1 1 d . . .
C13A C 0.3646(3) 0.1109(2) -0.2520(2) 0.0270(10) Uani 1 1 d . . .
C14A C 0.4096(4) 0.1299(3) -0.3058(3) 0.0431(13) Uani 1 1 d . . .
H14B H 0.3950 0.1654 -0.3289 0.052 Uiso 1 1 calc R . .
C15A C 0.4744(4) 0.0972(3) -0.3250(4) 0.0574(18) Uani 1 1 d . . .
H15B H 0.5056 0.1104 -0.3607 0.069 Uiso 1 1 calc R . .
C16A C 0.4936(4) 0.0448(3) -0.2914(4) 0.0563(18) Uani 1 1 d . . .
C17A C 0.4505(4) 0.0245(3) -0.2399(3) 0.0421(14) Uani 1 1 d . . .
H17B H 0.4648 -0.0118 -0.2179 0.050 Uiso 1 1 calc R . .
C18A C 0.3861(3) 0.0573(3) -0.2200(2) 0.0342(11) Uani 1 1 d . . .
H18B H 0.3558 0.0434 -0.1841 0.041 Uiso 1 1 calc R . .
N3A N 0.5625(5) 0.0097(4) -0.3109(5) 0.093(3) Uani 1 1 d . . .
O1A O 0.5953(8) 0.0234(6) -0.3588(6) 0.223(7) Uani 1 1 d . . .
O2A O 0.5857(3) -0.0305(2) -0.2777(3) 0.0814(19) Uani 1 1 d . . .
C19A C 0.3087(3) 0.2967(2) -0.1200(2) 0.0237(9) Uani 1 1 d . . .
C20A C 0.3730(3) 0.3348(2) -0.0978(2) 0.0265(10) Uani 1 1 d . . .
C21A C 0.4511(3) 0.3779(2) -0.0730(2) 0.0268(10) Uani 1 1 d . . .
C22A C 0.5196(4) 0.3543(3) -0.0398(3) 0.0363(12) Uani 1 1 d . . .
H22B H 0.5121 0.3088 -0.0316 0.044 Uiso 1 1 calc R . .
C23A C 0.5975(3) 0.3953(3) -0.0189(3) 0.0381(12) Uani 1 1 d . . .
H23B H 0.6431 0.3783 0.0034 0.046 Uiso 1 1 calc R . .
C24A C 0.6084(3) 0.4613(3) -0.0306(3) 0.0357(12) Uani 1 1 d . . .
C25A C 0.5420(4) 0.4874(3) -0.0623(3) 0.0421(13) Uani 1 1 d . . .
H25B H 0.5501 0.5330 -0.0698 0.051 Uiso 1 1 calc R . .
C26A C 0.4645(3) 0.4459(3) -0.0827(3) 0.0380(12) Uani 1 1 d . . .
H26B H 0.4186 0.4636 -0.1040 0.046 Uiso 1 1 calc R . .
N4A N 0.6918(3) 0.5049(2) -0.0102(2) 0.0436(12) Uani 1 1 d . . .
O3A O 0.7023(3) 0.5631(2) -0.0240(3) 0.0648(14) Uani 1 1 d . . .
O4A O 0.7483(2) 0.4818(2) 0.0207(2) 0.0492(11) Uani 1 1 d . . .
P1A P 0.19275(7) 0.30550(5) -0.23540(5) 0.0212(2) Uani 1 1 d . . .
C1AA C 0.2965(3) 0.3381(2) -0.2732(2) 0.0273(10) Uani 1 1 d . . .
C1BA C 0.2952(4) 0.3876(3) -0.3165(3) 0.0429(14) Uani 1 1 d . . .
H1BB H 0.2423 0.4053 -0.3236 0.051 Uiso 1 1 calc R . .
C1CA C 0.3703(4) 0.4106(3) -0.3489(3) 0.0520(16) Uani 1 1 d . . .
H1CB H 0.3696 0.4450 -0.3771 0.062 Uiso 1 1 calc R . .
C1DA C 0.4455(4) 0.3841(3) -0.3405(2) 0.0414(14) Uani 1 1 d . . .
H1DB H 0.4961 0.3991 -0.3641 0.050 Uiso 1 1 calc R . .
C1EA C 0.4488(3) 0.3360(3) -0.2983(3) 0.0369(12) Uani 1 1 d . . .
H1EB H 0.5018 0.3182 -0.2926 0.044 Uiso 1 1 calc R . .
C1FA C 0.3742(3) 0.3130(2) -0.2635(2) 0.0288(10) Uani 1 1 d . . .
H1FB H 0.3771 0.2805 -0.2336 0.035 Uiso 1 1 calc R . .
C1GA C 0.1541(3) 0.3799(2) -0.2132(2) 0.0267(10) Uani 1 1 d . . .
C1HA C 0.2174(3) 0.4339(2) -0.1913(2) 0.0323(11) Uani 1 1 d . . .
H1HB H 0.2798 0.4332 -0.1924 0.039 Uiso 1 1 calc R . .
C1IA C 0.1896(4) 0.4885(2) -0.1681(3) 0.0383(12) Uani 1 1 d . . .
H1IB H 0.2332 0.5249 -0.1532 0.046 Uiso 1 1 calc R . .
C1JA C 0.1002(4) 0.4907(3) -0.1664(3) 0.0425(13) Uani 1 1 d . . .
H1JB H 0.0819 0.5287 -0.1512 0.051 Uiso 1 1 calc R . .
C1KA C 0.0362(4) 0.4373(3) -0.1870(3) 0.0376(12) Uani 1 1 d . . .
H1KB H -0.0259 0.4385 -0.1852 0.045 Uiso 1 1 calc R . .
C1LA C 0.0629(3) 0.3821(2) -0.2101(2) 0.0300(10) Uani 1 1 d . . .
H1LB H 0.0188 0.3455 -0.2240 0.036 Uiso 1 1 calc R . .
C1MA C 0.1189(3) 0.2719(2) -0.3015(2) 0.0246(9) Uani 1 1 d . . .
C1NA C 0.0645(3) 0.3078(3) -0.3355(2) 0.0332(11) Uani 1 1 d . . .
H1NB H 0.0640 0.3519 -0.3242 0.040 Uiso 1 1 calc R . .
C1OA C 0.0113(3) 0.2793(3) -0.3856(2) 0.0365(12) Uani 1 1 d . . .
H1OB H -0.0256 0.3040 -0.4080 0.044 Uiso 1 1 calc R . .
C1PA C 0.0117(4) 0.2156(3) -0.4028(2) 0.0371(12) Uani 1 1 d . . .
H1PB H -0.0256 0.1961 -0.4366 0.044 Uiso 1 1 calc R . .
C1QA C 0.0666(3) 0.1802(2) -0.3706(2) 0.0323(11) Uani 1 1 d . . .
H1QB H 0.0675 0.1363 -0.3827 0.039 Uiso 1 1 calc R . .
C1RA C 0.1206(3) 0.2083(2) -0.3206(2) 0.0274(10) Uani 1 1 d . . .
H1RB H 0.1590 0.1838 -0.2994 0.033 Uiso 1 1 calc R . .
P2A P 0.21897(8) 0.16146(6) -0.07335(5) 0.0230(2) Uani 1 1 d . . .
C2AA C 0.1316(3) 0.0874(2) -0.0813(2) 0.0287(10) Uani 1 1 d . . .
C2BA C 0.0497(3) 0.0854(3) -0.0550(2) 0.0341(11) Uani 1 1 d . . .
H2BB H 0.0413 0.1203 -0.0291 0.041 Uiso 1 1 calc R . .
C2CA C -0.0203(4) 0.0321(3) -0.0667(2) 0.0427(14) Uani 1 1 d . . .
H2CB H -0.0766 0.0310 -0.0491 0.051 Uiso 1 1 calc R . .
C2DA C -0.0081(4) -0.0190(3) -0.1038(3) 0.0475(16) Uani 1 1 d . . .
H2DB H -0.0554 -0.0557 -0.1108 0.057 Uiso 1 1 calc R . .
C2EA C 0.0730(4) -0.0169(3) -0.1307(3) 0.0419(14) Uani 1 1 d . . .
H2EB H 0.0813 -0.0522 -0.1561 0.050 Uiso 1 1 calc R . .
C2FA C 0.1420(4) 0.0366(2) -0.1205(2) 0.0324(11) Uani 1 1 d . . .
H2FB H 0.1968 0.0387 -0.1404 0.039 Uiso 1 1 calc R . .
C2GA C 0.3232(3) 0.1276(2) -0.0710(2) 0.0270(10) Uani 1 1 d . . .
C2HA C 0.4021(3) 0.1651(2) -0.0923(2) 0.0286(10) Uani 1 1 d . . .
H2HC H 0.4012 0.2071 -0.1089 0.034 Uiso 1 1 calc R . .
C2IA C 0.4818(3) 0.1408(3) -0.0890(2) 0.0356(11) Uani 1 1 d . . .
H2IB H 0.5354 0.1671 -0.1024 0.043 Uiso 1 1 calc R . .
C2JA C 0.4838(4) 0.0789(3) -0.0665(2) 0.0389(12) Uani 1 1 d . . .
H2JC H 0.5383 0.0625 -0.0651 0.047 Uiso 1 1 calc R . .
C2KA C 0.4064(4) 0.0413(3) -0.0460(2) 0.0386(12) Uani 1 1 d . . .
H2KC H 0.4074 -0.0012 -0.0307 0.046 Uiso 1 1 calc R . .
C2LA C 0.3267(4) 0.0655(2) -0.0479(2) 0.0332(11) Uani 1 1 d . . .
H2LC H 0.2739 0.0394 -0.0332 0.040 Uiso 1 1 calc R . .
C2MA C 0.2164(3) 0.1858(2) 0.0071(2) 0.0275(10) Uani 1 1 d . . .
C2NA C 0.2023(3) 0.1399(3) 0.0539(2) 0.0361(12) Uani 1 1 d . . .
H2ND H 0.1906 0.0944 0.0441 0.043 Uiso 1 1 calc R . .
C2OA C 0.2052(4) 0.1604(3) 0.1144(2) 0.0442(15) Uani 1 1 d . . .
H2OD H 0.1960 0.1289 0.1458 0.053 Uiso 1 1 calc R . .
C2PA C 0.2215(3) 0.2266(3) 0.1288(2) 0.0426(14) Uani 1 1 d . . .
H2PC H 0.2223 0.2406 0.1702 0.051 Uiso 1 1 calc R . .
C2QA C 0.2368(3) 0.2724(3) 0.0832(2) 0.0344(11) Uani 1 1 d . . .
H2QD H 0.2487 0.3179 0.0933 0.041 Uiso 1 1 calc R . .
C2RA C 0.2346(3) 0.2524(3) 0.0224(2) 0.0289(10) Uani 1 1 d . . .
H2RC H 0.2456 0.2841 -0.0087 0.035 Uiso 1 1 calc R . .
C101 C -0.080(2) -0.0092(14) 0.5471(15) 0.33(2) Uani 1 1 d . . .
H10C H -0.0620 -0.0295 0.5848 0.498 Uiso 1 1 calc R . .
H10D H -0.0265 0.0106 0.5259 0.498 Uiso 1 1 calc R . .
H10E H -0.1178 -0.0426 0.5206 0.498 Uiso 1 1 calc R . .
C102 C -0.1258(17) 0.0363(9) 0.5606(10) 0.182(8) Uani 1 1 d . . .
C103 C -0.1522(11) 0.0525(7) 0.6129(6) 0.117(5) Uani 1 1 d . . .
H10F H -0.1338 0.0330 0.6492 0.140 Uiso 1 1 calc R . .
C104 C -0.2072(14) 0.0981(11) 0.6154(9) 0.182(8) Uani 1 1 d . . .
H10G H -0.2219 0.1101 0.6550 0.218 Uiso 1 1 calc R . .
C105 C -0.2420(17) 0.1272(11) 0.5687(8) 0.259(17) Uani 1 1 d . . .
H10H H -0.2867 0.1534 0.5716 0.311 Uiso 1 1 calc R . .
C106 C -0.2043(12) 0.1141(10) 0.5158(9) 0.170(9) Uani 1 1 d . . .
H10I H -0.2167 0.1396 0.4818 0.204 Uiso 1 1 calc R . .
C107 C -0.1481(14) 0.0667(9) 0.5042(7) 0.161(8) Uani 1 1 d . . .
H10J H -0.1287 0.0570 0.4653 0.193 Uiso 1 1 calc R . .
C201 C 0.1032(11) 0.1977(10) 0.4504(5) 0.208(10) Uani 1 1 d . . .
H20A H 0.0826 0.1507 0.4421 0.313 Uiso 1 1 calc R . .
H20B H 0.1146 0.2053 0.4944 0.313 Uiso 1 1 calc R . .
H20C H 0.1588 0.2131 0.4294 0.313 Uiso 1 1 calc R . .
C202 C 0.0318(8) 0.2347(6) 0.4274(4) 0.084(3) Uani 1 1 d . . .
C203 C 0.0549(6) 0.2995(7) 0.4357(4) 0.091(3) Uani 1 1 d . . .
H20D H 0.1124 0.3177 0.4539 0.109 Uiso 1 1 calc R . .
C204 C -0.0041(7) 0.3406(4) 0.4179(4) 0.077(2) Uani 1 1 d . . .
H20E H 0.0139 0.3867 0.4234 0.092 Uiso 1 1 calc R . .
C205 C -0.0867(5) 0.3155(4) 0.3929(3) 0.0604(18) Uani 1 1 d . . .
H20F H -0.1271 0.3434 0.3807 0.072 Uiso 1 1 calc R . .
C206 C -0.1103(5) 0.2500(4) 0.3858(3) 0.0640(19) Uani 1 1 d . . .
H20G H -0.1686 0.2312 0.3693 0.077 Uiso 1 1 calc R . .
C207 C -0.0507(8) 0.2102(4) 0.4022(4) 0.078(3) Uani 1 1 d . . .
H20H H -0.0680 0.1642 0.3956 0.094 Uiso 1 1 calc R . .
C301 C -0.1707(7) 0.2682(7) 0.7219(5) 0.135(5) Uani 1 1 d . . .
H30A H -0.1850 0.2297 0.6946 0.202 Uiso 1 1 calc R . .
H30B H -0.1190 0.2643 0.7494 0.202 Uiso 1 1 calc R . .
H30C H -0.1561 0.3079 0.6976 0.202 Uiso 1 1 calc R . .
C302 C -0.2468(6) 0.2720(5) 0.7572(4) 0.075(2) Uani 1 1 d . . .
C303 C -0.2423(7) 0.3260(5) 0.7988(5) 0.092(3) Uani 1 1 d . . .
H30D H -0.1889 0.3583 0.8033 0.111 Uiso 1 1 calc R . .
C304 C -0.3156(7) 0.3313(5) 0.8327(4) 0.085(3) Uani 1 1 d . . .
H30E H -0.3115 0.3660 0.8616 0.102 Uiso 1 1 calc R . .
C305 C -0.3934(7) 0.2866(4) 0.8244(4) 0.079(2) Uani 1 1 d . . .
H30F H -0.4443 0.2911 0.8465 0.094 Uiso 1 1 calc R . .
C306 C -0.3986(6) 0.2355(4) 0.7846(4) 0.075(2) Uani 1 1 d . . .
H30G H -0.4529 0.2041 0.7794 0.091 Uiso 1 1 calc R . .
C307 C -0.3260(5) 0.2291(4) 0.7519(4) 0.073(2) Uani 1 1 d . . .
H30H H -0.3315 0.1930 0.7244 0.087 Uiso 1 1 calc R . .
C401 C 0.7185(8) 0.1422(6) 0.1317(4) 0.110(4) Uani 1 1 d . . .
H40A H 0.7494 0.1057 0.1409 0.165 Uiso 1 1 calc R . .
H40B H 0.6559 0.1305 0.1433 0.165 Uiso 1 1 calc R . .
H40C H 0.7488 0.1813 0.1548 0.165 Uiso 1 1 calc R . .
C402 C 0.7205(5) 0.1555(4) 0.0664(4) 0.066(2) Uani 1 1 d . . .
C403 C 0.6830(5) 0.2058(4) 0.0411(4) 0.076(3) Uani 1 1 d . . .
H40D H 0.6542 0.2315 0.0667 0.091 Uiso 1 1 calc R . .
C404 C 0.6863(5) 0.2195(4) -0.0203(4) 0.071(2) Uani 1 1 d . . .
H40E H 0.6630 0.2558 -0.0360 0.085 Uiso 1 1 calc R . .
C405 C 0.7231(4) 0.1809(4) -0.0584(4) 0.0602(18) Uani 1 1 d . . .
H40F H 0.7227 0.1886 -0.1010 0.072 Uiso 1 1 calc R . .
C406 C 0.7610(5) 0.1307(4) -0.0342(4) 0.0635(19) Uani 1 1 d . . .
H40G H 0.7874 0.1040 -0.0606 0.076 Uiso 1 1 calc R . .
C407 C 0.7613(5) 0.1185(4) 0.0271(4) 0.0640(19) Uani 1 1 d . . .
H40H H 0.7894 0.0845 0.0430 0.077 Uiso 1 1 calc R . .
C501 C -0.0097(7) 0.2248(6) 0.0737(6) 0.126(5) Uani 1 1 d . . .
H50A H -0.0364 0.1808 0.0870 0.189 Uiso 1 1 calc R . .
H50B H 0.0449 0.2230 0.0522 0.189 Uiso 1 1 calc R . .
H50C H -0.0529 0.2415 0.0462 0.189 Uiso 1 1 calc R . .
C502 C 0.0144(5) 0.2714(4) 0.1304(4) 0.070(2) Uani 1 1 d . . .
C503 C -0.0006(7) 0.2472(7) 0.1841(5) 0.109(4) Uani 1 1 d . . .
H50D H -0.0238 0.2018 0.1883 0.131 Uiso 1 1 calc R . .
C504 C 0.0161(5) 0.2850(6) 0.2320(5) 0.080(3) Uani 1 1 d . . .
H50E H 0.0044 0.2644 0.2701 0.096 Uiso 1 1 calc R . .
C505 C 0.0474(5) 0.3490(7) 0.2343(5) 0.095(4) Uani 1 1 d . . .
H50F H 0.0542 0.3734 0.2715 0.114 Uiso 1 1 calc R . .
C506 C 0.0727(5) 0.3822(6) 0.1708(6) 0.108(4) Uani 1 1 d . . .
H50G H 0.0986 0.4271 0.1660 0.129 Uiso 1 1 calc R . .
C507 C 0.0515(4) 0.3357(4) 0.1222(3) 0.0570(17) Uani 1 1 d . . .
H50J H 0.0636 0.3501 0.0819 0.068 Uiso 1 1 calc R . .
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'
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
C19 Ru1 C11 93.2(2) . . ?
C19 Ru1 N1 93.96(18) . . ?
C11 Ru1 N1 172.82(17) . . ?
C19 Ru1 N2 170.38(18) . . ?
C11 Ru1 N2 96.35(17) . . ?
N1 Ru1 N2 76.47(14) . . ?
C19 Ru1 P1 84.26(16) . . ?
C11 Ru1 P1 89.07(15) . . ?
N1 Ru1 P1 91.09(12) . . ?
N2 Ru1 P1 94.75(11) . . ?
C19 Ru1 P2 88.46(17) . . ?
C11 Ru1 P2 87.37(17) . . ?
N1 Ru1 P2 93.37(14) . . ?
N2 Ru1 P2 93.08(12) . . ?
P1 Ru1 P2 171.71(5) . . ?
C1 N1 C5 118.0(4) . . ?
C1 N1 Ru1 124.7(3) . . ?
C5 N1 Ru1 117.3(3) . . ?
N1 C1 C2 122.8(4) . . ?
C1 C2 C3 119.2(5) . . ?
C4 C3 C2 118.5(5) . . ?
C4 C3 I1 122.2(4) . . ?
C2 C3 I1 119.3(4) . . ?
C3 C4 C5 119.5(5) . . ?
N1 C5 C4 121.9(4) . . ?
N1 C5 C6 114.7(4) . . ?
C4 C5 C6 123.4(4) . . ?
N2 C6 C7 122.2(4) . . ?
N2 C6 C5 114.9(4) . . ?
C7 C6 C5 122.9(4) . . ?
C8 C7 C6 118.7(4) . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 I2 119.6(3) . . ?
C7 C8 I2 120.6(3) . . ?
C8 C9 C10 118.4(4) . . ?
N2 C10 C9 123.4(4) . . ?
C10 N2 C6 117.5(4) . . ?
C10 N2 Ru1 125.9(3) . . ?
C6 N2 Ru1 116.6(3) . . ?
C12 C11 Ru1 177.9(4) . . ?
C11 C12 C13 171.8(6) . . ?
C18 C13 C14 116.7(6) . . ?
C18 C13 C12 120.9(5) . . ?
C14 C13 C12 122.4(6) . . ?
C15 C14 C13 121.7(7) . . ?
C14 C15 C16 119.4(7) . . ?
C17 C16 C15 121.0(6) . . ?
C17 C16 N3 118.7(7) . . ?
C15 C16 N3 120.2(6) . . ?
C16 C17 C18 119.4(7) . . ?
C17 C18 C13 121.7(6) . . ?
O2 N3 O1 123.8(6) . . ?
O2 N3 C16 119.1(6) . . ?
O1 N3 C16 117.1(7) . . ?
C20 C19 Ru1 178.0(5) . . ?
C19 C20 C21 170.2(5) . . ?
C26 C21 C22 118.0(5) . . ?
C26 C21 C20 120.7(5) . . ?
C22 C21 C20 121.2(6) . . ?
C23 C22 C21 120.8(6) . . ?
C24 C23 C22 118.9(5) . . ?
C23 C24 C25 122.7(5) . . ?
C23 C24 N4 118.9(5) . . ?
C25 C24 N4 118.4(5) . . ?
C24 C25 C26 118.0(6) . . ?
C25 C26 C21 121.5(5) . . ?
O4 N4 O3 122.9(5) . . ?
O4 N4 C24 119.0(5) . . ?
O3 N4 C24 118.1(5) . . ?
C1G P1 C1A 105.3(2) . . ?
C1G P1 C1M 103.5(2) . . ?
C1A P1 C1M 97.4(2) . . ?
C1G P1 Ru1 109.32(16) . . ?
C1A P1 Ru1 119.76(16) . . ?
C1M P1 Ru1 119.53(15) . . ?
C1B C1A C1F 118.8(4) . . ?
C1B C1A P1 117.9(3) . . ?
C1F C1A P1 122.7(4) . . ?
C1A C1B C1C 120.7(5) . . ?
C1D C1C C1B 120.0(6) . . ?
C1E C1D C1C 119.7(5) . . ?
C1D C1E C1F 120.8(6) . . ?
C1E C1F C1A 120.0(5) . . ?
C1H C1G C1L 118.7(4) . . ?
C1H C1G P1 119.8(4) . . ?
C1L C1G P1 120.5(4) . . ?
C1I C1H C1G 120.9(5) . . ?
C1H C1I C1J 119.5(5) . . ?
C1K C1J C1I 120.3(5) . . ?
C1L C1K C1J 120.4(5) . . ?
C1K C1L C1G 120.3(5) . . ?
C1N C1M C1R 118.9(4) . . ?
C1N C1M P1 122.0(4) . . ?
C1R C1M P1 118.8(3) . . ?
C1M C1N C1O 120.0(5) . . ?
C1P C1O C1N 121.0(4) . . ?
C1O C1P C1Q 119.2(4) . . ?
C1P C1Q C1R 120.4(5) . . ?
C1Q C1R C1M 120.4(4) . . ?
C2M P2 C2M' 34.5(6) . . ?
C2M P2 C2A 109.2(4) . . ?
C2M' P2 C2A 109.4(4) . . ?
C2M P2 C2G 99.9(6) . . ?
C2M' P2 C2G 65.5(6) . . ?
C2A P2 C2G 89.6(3) . . ?
C2M P2 C2G' 52.7(6) . . ?
C2M' P2 C2G' 87.2(6) . . ?
C2A P2 C2G' 93.5(4) . . ?
C2G P2 C2G' 151.9(4) . . ?
C2M P2 Ru1 127.4(4) . . ?
C2M' P2 Ru1 128.0(4) . . ?
C2A P2 Ru1 119.9(2) . . ?
C2G P2 Ru1 98.1(3) . . ?
C2G' P2 Ru1 104.4(3) . . ?
C2F C2A C2B 118.6(5) . . ?
C2F C2A P2 119.3(4) . . ?
C2B C2A P2 122.0(4) . . ?
C2A C2B C2C 120.5(5) . . ?
C2D C2C C2B 119.6(5) . . ?
C2C C2D C2E 119.9(5) . . ?
C2D C2E C2F 120.8(6) . . ?
C2E C2F C2A 120.4(5) . . ?
C2L C2G C2H 119.5(10) . . ?
C2L C2G P2 117.1(8) . . ?
C2H C2G P2 123.1(7) . . ?
C2G C2H C2I 120.5(11) . . ?
C2H C2I C2J 119.4(16) . . ?
C2K C2J C2I 119.9(12) . . ?
C2J C2K C2L 118.7(11) . . ?
C2G C2L C2K 121.9(11) . . ?
C2N C2M C2R 120(2) . . ?
C2N C2M P2 106.1(9) . . ?
C2R C2M P2 134(2) . . ?
C2M C2N C2O 122.9(13) . . ?
C2N C2O C2P 118.0(15) . . ?
C2Q C2P C2O 119.8(13) . . ?
C2P C2Q C2R 125(2) . . ?
C2Q C2R C2M 113(3) . . ?
C2L' C2G' C2H' 119.7(13) . . ?
C2L' C2G' P2 117.8(13) . . ?
C2H' C2G' P2 122.6(9) . . ?
C2I' C2H' C2G' 119.9(14) . . ?
C2J' C2I' C2H' 120.5(18) . . ?
C2I' C2J' C2K' 121.0(15) . . ?
C2J' C2K' C2L' 119.6(16) . . ?
C2G' C2L' C2K' 119.3(17) . . ?
C2N' C2M' C2R' 121.8(14) . . ?
C2N' C2M' P2 105.3(9) . . ?
C2R' C2M' P2 132.3(14) . . ?
C2M' C2N' C2O' 118.8(13) . . ?
C2P' C2O' C2N' 117.6(14) . . ?
C2Q' C2P' C2O' 124.0(12) . . ?
C2P' C2Q' C2R' 117.9(18) . . ?
C2M' C2R' C2Q' 120(2) . . ?
C11A Ru1A C19A 94.03(17) . . ?
C11A Ru1A N2A 96.03(15) . . ?
C19A Ru1A N2A 169.90(16) . . ?
C11A Ru1A N1A 172.26(15) . . ?
C19A Ru1A N1A 93.66(15) . . ?
N2A Ru1A N1A 76.29(14) . . ?
C11A Ru1A P1A 88.83(13) . . ?
C19A Ru1A P1A 88.02(14) . . ?
N2A Ru1A P1A 93.03(10) . . ?
N1A Ru1A P1A 90.60(10) . . ?
C11A Ru1A P2A 83.05(13) . . ?
C19A Ru1A P2A 89.52(14) . . ?
N2A Ru1A P2A 90.85(10) . . ?
N1A Ru1A P2A 97.85(11) . . ?
P1A Ru1A P2A 171.33(4) . . ?
C1A' N1A C5A 117.6(4) . . ?
C1A' N1A Ru1A 125.8(3) . . ?
C5A N1A Ru1A 116.3(3) . . ?
N1A C1A' C2A' 123.5(4) . . ?
C1A' C2A' C3A 118.6(4) . . ?
C4A C3A C2A' 119.1(4) . . ?
C4A C3A I1A 120.4(3) . . ?
C2A' C3A I1A 120.5(3) . . ?
C3A C4A C5A 119.1(4) . . ?
N1A C5A C4A 122.1(4) . . ?
N1A C5A C6A 115.1(4) . . ?
C4A C5A C6A 122.8(4) . . ?
N2A C6A C7A 122.1(4) . . ?
N2A C6A C5A 115.1(4) . . ?
C7A C6A C5A 122.8(4) . . ?
C8A C7A C6A 118.5(4) . . ?
C9A C8A C7A 119.8(4) . . ?
C9A C8A I2A 119.3(3) . . ?
C7A C8A I2A 120.9(4) . . ?
C10A C9A C8A 118.4(4) . . ?
N2A C10A C9A 123.4(4) . . ?
C10A N2A C6A 117.8(4) . . ?
C10A N2A Ru1A 125.0(3) . . ?
C6A N2A Ru1A 117.2(3) . . ?
C12A C11A Ru1A 177.5(4) . . ?
C11A C12A C13A 168.4(5) . . ?
C18A C13A C14A 118.3(5) . . ?
C18A C13A C12A 119.8(5) . . ?
C14A C13A C12A 121.8(5) . . ?
C15A C14A C13A 120.3(6) . . ?
C14A C15A C16A 119.0(6) . . ?
C17A C16A C15A 122.3(5) . . ?
C17A C16A N3A 117.9(7) . . ?
C15A C16A N3A 119.8(7) . . ?
C16A C17A C18A 119.1(5) . . ?
C17A C18A C13A 121.0(5) . . ?
O1A N3A O2A 122.5(7) . . ?
O1A N3A C16A 118.5(8) . . ?
O2A N3A C16A 119.0(8) . . ?
C20A C19A Ru1A 175.1(4) . . ?
C19A C20A C21A 177.3(5) . . ?
C22A C21A C26A 117.0(4) . . ?
C22A C21A C20A 121.6(4) . . ?
C26A C21A C20A 121.3(5) . . ?
C23A C22A C21A 121.7(5) . . ?
C22A C23A C24A 119.2(5) . . ?
C23A C24A C25A 121.4(5) . . ?
C23A C24A N4A 119.6(5) . . ?
C25A C24A N4A 119.0(5) . . ?
C26A C25A C24A 118.8(5) . . ?
C25A C26A C21A 121.8(5) . . ?
O3A N4A O4A 123.0(5) . . ?
O3A N4A C24A 118.6(5) . . ?
O4A N4A C24A 118.4(5) . . ?
C1GA P1A C1AA 102.4(2) . . ?
C1GA P1A C1MA 105.3(2) . . ?
C1AA P1A C1MA 100.5(2) . . ?
C1GA P1A Ru1A 110.33(16) . . ?
C1AA P1A Ru1A 119.84(16) . . ?
C1MA P1A Ru1A 116.58(15) . . ?
C1FA C1AA C1BA 118.9(4) . . ?
C1FA C1AA P1A 122.5(4) . . ?
C1BA C1AA P1A 118.5(4) . . ?
C1CA C1BA C1AA 120.3(5) . . ?
C1DA C1CA C1BA 120.4(6) . . ?
C1CA C1DA C1EA 120.5(5) . . ?
C1DA C1EA C1FA 120.4(5) . . ?
C1AA C1FA C1EA 119.5(5) . . ?
C1LA C1GA C1HA 118.4(4) . . ?
C1LA C1GA P1A 122.1(4) . . ?
C1HA C1GA P1A 119.0(4) . . ?
C1IA C1HA C1GA 120.4(5) . . ?
C1JA C1IA C1HA 120.8(5) . . ?
C1IA C1JA C1KA 119.9(5) . . ?
C1JA C1KA C1LA 120.1(5) . . ?
C1KA C1LA C1GA 120.5(5) . . ?
C1RA C1MA C1NA 118.3(4) . . ?
C1RA C1MA P1A 117.9(3) . . ?
C1NA C1MA P1A 123.8(4) . . ?
C1OA C1NA C1MA 120.5(5) . . ?
C1PA C1OA C1NA 120.4(5) . . ?
C1OA C1PA C1QA 119.7(5) . . ?
C1PA C1QA C1RA 120.4(5) . . ?
C1MA C1RA C1QA 120.7(4) . . ?
C2AA P2A C2MA 103.6(2) . . ?
C2AA P2A C2GA 102.3(2) . . ?
C2MA P2A C2GA 100.4(2) . . ?
C2AA P2A Ru1A 110.00(15) . . ?
C2MA P2A Ru1A 119.59(17) . . ?
C2GA P2A Ru1A 118.66(16) . . ?
C2BA C2AA C2FA 119.3(4) . . ?
C2BA C2AA P2A 119.9(4) . . ?
C2FA C2AA P2A 120.1(4) . . ?
C2AA C2BA C2CA 119.9(5) . . ?
C2DA C2CA C2BA 120.2(6) . . ?
C2CA C2DA C2EA 120.1(5) . . ?
C2DA C2EA C2FA 120.0(6) . . ?
C2EA C2FA C2AA 120.3(5) . . ?
C2LA C2GA C2HA 118.4(5) . . ?
C2LA C2GA P2A 122.1(4) . . ?
C2HA C2GA P2A 119.5(4) . . ?
C2IA C2HA C2GA 120.0(5) . . ?
C2JA C2IA C2HA 120.9(5) . . ?
C2KA C2JA C2IA 119.6(5) . . ?
C2JA C2KA C2LA 120.1(5) . . ?
C2KA C2LA C2GA 121.0(5) . . ?
C2RA C2MA C2NA 118.9(4) . . ?
C2RA C2MA P2A 118.6(4) . . ?
C2NA C2MA P2A 122.3(4) . . ?
C2OA C2NA C2MA 120.6(5) . . ?
C2PA C2OA C2NA 119.9(5) . . ?
C2QA C2PA C2OA 120.1(5) . . ?
C2PA C2QA C2RA 120.4(5) . . ?
C2QA C2RA C2MA 120.1(5) . . ?
C103 C102 C101 130(3) . . ?
C103 C102 C107 123(2) . . ?
C101 C102 C107 108(2) . . ?
C102 C103 C104 119.7(19) . . ?
C105 C104 C103 127(2) . . ?
C104 C105 C106 110(3) . . ?
C105 C106 C107 129(2) . . ?
C102 C107 C106 110.1(19) . . ?
C203 C202 C207 118.1(8) . . ?
C203 C202 C201 113.7(14) . . ?
C207 C202 C201 128.2(14) . . ?
C202 C203 C204 120.9(8) . . ?
C205 C204 C203 120.5(8) . . ?
C206 C205 C204 118.4(8) . . ?
C205 C206 C207 120.5(8) . . ?
C202 C207 C206 121.7(8) . . ?
C307 C302 C303 116.4(9) . . ?
C307 C302 C301 124.2(11) . . ?
C303 C302 C301 119.3(10) . . ?
C304 C303 C302 120.3(8) . . ?
C305 C304 C303 119.8(9) . . ?
C306 C305 C304 120.3(10) . . ?
C305 C306 C307 120.3(9) . . ?
C302 C307 C306 122.9(9) . . ?
C403 C402 C407 117.3(8) . . ?
C403 C402 C401 121.7(8) . . ?
C407 C402 C401 121.1(9) . . ?
C404 C403 C402 122.0(7) . . ?
C405 C404 C403 119.8(8) . . ?
C404 C405 C406 119.3(8) . . ?
C407 C406 C405 121.1(7) . . ?
C406 C407 C402 120.5(8) . . ?
C503 C502 C507 122.2(11) . . ?
C503 C502 C501 118.5(11) . . ?
C507 C502 C501 119.3(9) . . ?
C504 C503 C502 119.9(13) . . ?
C503 C504 C505 127.8(12) . . ?
C504 C505 C506 115.7(9) . . ?
C507 C506 C505 110.7(9) . . ?
C502 C507 C506 123.4(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 C19 1.985(5) . ?
Ru1 C11 1.993(5) . ?
Ru1 N1 2.104(4) . ?
Ru1 N2 2.123(4) . ?
Ru1 P1 2.3551(13) . ?
Ru1 P2 2.3597(18) . ?
N1 C1 1.347(6) . ?
N1 C5 1.357(6) . ?
C1 C2 1.378(8) . ?
C2 C3 1.393(7) . ?
C3 C4 1.380(7) . ?
C3 I1 2.082(5) . ?
C4 C5 1.391(7) . ?
C5 C6 1.478(6) . ?
C6 N2 1.358(5) . ?
C6 C7 1.387(6) . ?
C7 C8 1.387(6) . ?
C8 C9 1.375(7) . ?
C8 I2 2.092(4) . ?
C9 C10 1.381(7) . ?
C10 N2 1.348(6) . ?
C11 C12 1.206(7) . ?
C12 C13 1.427(8) . ?
C13 C18 1.385(9) . ?
C13 C14 1.412(9) . ?
C14 C15 1.361(9) . ?
C15 C16 1.371(11) . ?
C16 C17 1.368(10) . ?
C16 N3 1.456(8) . ?
C17 C18 1.378(8) . ?
N3 O2 1.217(8) . ?
N3 O1 1.227(8) . ?
C19 C20 1.210(7) . ?
C20 C21 1.419(7) . ?
C21 C26 1.393(8) . ?
C21 C22 1.418(7) . ?
C22 C23 1.372(7) . ?
C23 C24 1.371(8) . ?
C24 C25 1.382(8) . ?
C24 N4 1.458(6) . ?
C25 C26 1.383(7) . ?
N4 O4 1.222(6) . ?
N4 O3 1.245(7) . ?
P1 C1G 1.824(5) . ?
P1 C1A 1.834(4) . ?
P1 C1M 1.837(4) . ?
C1A C1B 1.379(7) . ?
C1A C1F 1.400(7) . ?
C1B C1C 1.393(7) . ?
C1C C1D 1.383(10) . ?
C1D C1E 1.370(10) . ?
C1E C1F 1.388(7) . ?
C1G C1H 1.399(6) . ?
C1G C1L 1.403(7) . ?
C1H C1I 1.389(8) . ?
C1I C1J 1.390(9) . ?
C1J C1K 1.386(9) . ?
C1K C1L 1.384(7) . ?
C1M C1N 1.380(6) . ?
C1M C1R 1.400(7) . ?
C1N C1O 1.396(6) . ?
C1O C1P 1.376(7) . ?
C1P C1Q 1.383(7) . ?
C1Q C1R 1.387(7) . ?
P2 C2M 1.543(11) . ?
P2 C2M' 1.745(11) . ?
P2 C2A 1.805(5) . ?
P2 C2G 2.253(10) . ?
P2 C2G' 2.272(13) . ?
C2A C2F 1.382(7) . ?
C2A C2B 1.394(7) . ?
C2B C2C 1.398(7) . ?
C2C C2D 1.372(8) . ?
C2D C2E 1.374(9) . ?
C2E C2F 1.380(8) . ?
C2G C2L 1.354(14) . ?
C2G C2H 1.366(15) . ?
C2H C2I 1.396(14) . ?
C2I C2J 1.398(18) . ?
C2J C2K 1.37(2) . ?
C2K C2L 1.401(17) . ?
C2M C2N 1.37(2) . ?
C2M C2R 1.47(4) . ?
C2N C2O 1.390(18) . ?
C2O C2P 1.40(2) . ?
C2P C2Q 1.35(2) . ?
C2Q C2R 1.42(4) . ?
C2G' C2L' 1.385(17) . ?
C2G' C2H' 1.41(2) . ?
C2H' C2I' 1.378(18) . ?
C2I' C2J' 1.37(3) . ?
C2J' C2K' 1.38(3) . ?
C2K' C2L' 1.42(2) . ?
C2M' C2N' 1.36(2) . ?
C2M' C2R' 1.40(3) . ?
C2N' C2O' 1.434(18) . ?
C2O' C2P' 1.387(19) . ?
C2P' C2Q' 1.35(2) . ?
C2Q' C2R' 1.41(2) . ?
Ru1A C11A 1.986(4) . ?
Ru1A C19A 1.999(4) . ?
Ru1A N2A 2.117(4) . ?
Ru1A N1A 2.137(4) . ?
Ru1A P1A 2.3551(14) . ?
Ru1A P2A 2.3672(14) . ?
N1A C1A' 1.351(5) . ?
N1A C5A 1.358(5) . ?
C1A' C2A' 1.373(6) . ?
C2A' C3A 1.392(6) . ?
C3A C4A 1.385(6) . ?
C3A I1A 2.089(5) . ?
C4A C5A 1.392(6) . ?
C5A C6A 1.478(6) . ?
C6A N2A 1.354(6) . ?
C6A C7A 1.393(6) . ?
C7A C8A 1.390(6) . ?
C8A C9A 1.382(7) . ?
C8A I2A 2.089(5) . ?
C9A C10A 1.376(6) . ?
C10A N2A 1.351(5) . ?
C11A C12A 1.220(6) . ?
C12A C13A 1.418(6) . ?
C13A C18A 1.401(7) . ?
C13A C14A 1.413(8) . ?
C14A C15A 1.377(8) . ?
C15A C16A 1.385(10) . ?
C16A C17A 1.362(10) . ?
C16A N3A 1.461(8) . ?
C17A C18A 1.378(7) . ?
N3A O1A 1.197(12) . ?
N3A O2A 1.203(10) . ?
C19A C20A 1.213(6) . ?
C20A C21A 1.426(6) . ?
C21A C22A 1.403(7) . ?
C21A C26A 1.408(7) . ?
C22A C23A 1.376(7) . ?
C23A C24A 1.377(8) . ?
C24A C25A 1.390(8) . ?
C24A N4A 1.458(6) . ?
C25A C26A 1.373(7) . ?
N4A O3A 1.231(7) . ?
N4A O4A 1.235(7) . ?
P1A C1GA 1.825(5) . ?
P1A C1AA 1.830(5) . ?
P1A C1MA 1.838(5) . ?
C1AA C1FA 1.382(7) . ?
C1AA C1BA 1.408(7) . ?
C1BA C1CA 1.380(8) . ?
C1CA C1DA 1.360(9) . ?
C1DA C1EA 1.372(8) . ?
C1EA C1FA 1.405(7) . ?
C1GA C1LA 1.397(7) . ?
C1GA C1HA 1.398(7) . ?
C1HA C1IA 1.386(7) . ?
C1IA C1JA 1.367(8) . ?
C1JA C1KA 1.385(8) . ?
C1KA C1LA 1.389(7) . ?
C1MA C1RA 1.388(6) . ?
C1MA C1NA 1.403(7) . ?
C1NA C1OA 1.391(7) . ?
C1OA C1PA 1.375(8) . ?
C1PA C1QA 1.383(7) . ?
C1QA C1RA 1.393(7) . ?
P2A C2AA 1.833(5) . ?
P2A C2MA 1.837(5) . ?
P2A C2GA 1.846(5) . ?
C2AA C2BA 1.388(7) . ?
C2AA C2FA 1.396(7) . ?
C2BA C2CA 1.394(7) . ?
C2CA C2DA 1.380(9) . ?
C2DA C2EA 1.382(9) . ?
C2EA C2FA 1.385(7) . ?
C2GA C2LA 1.399(7) . ?
C2GA C2HA 1.400(7) . ?
C2HA C2IA 1.393(7) . ?
C2IA C2JA 1.387(8) . ?
C2JA C2KA 1.378(8) . ?
C2KA C2LA 1.392(8) . ?
C2MA C2RA 1.395(7) . ?
C2MA C2NA 1.401(7) . ?
C2NA C2OA 1.387(7) . ?
C2OA C2PA 1.385(9) . ?
C2PA C2QA 1.383(8) . ?
C2QA C2RA 1.392(7) . ?
C101 C102 1.31(3) . ?
C102 C103 1.30(2) . ?
C102 C107 1.45(2) . ?
C103 C104 1.38(2) . ?
C104 C105 1.33(2) . ?
C105 C106 1.37(3) . ?
C106 C107 1.45(2) . ?
C201 C202 1.510(13) . ?
C202 C203 1.335(14) . ?
C202 C207 1.348(14) . ?
C203 C204 1.394(14) . ?
C204 C205 1.350(12) . ?
C205 C206 1.348(10) . ?
C206 C207 1.372(12) . ?
C301 C302 1.434(14) . ?
C302 C307 1.353(11) . ?
C302 C303 1.433(14) . ?
C303 C304 1.386(14) . ?
C304 C305 1.361(12) . ?
C305 C306 1.360(11) . ?
C306 C307 1.369(12) . ?
C401 C402 1.461(12) . ?
C402 C403 1.385(12) . ?
C402 C407 1.395(10) . ?
C403 C404 1.378(12) . ?
C404 C405 1.364(11) . ?
C405 C406 1.380(10) . ?
C406 C407 1.370(10) . ?
C501 C502 1.558(14) . ?
C502 C503 1.296(12) . ?
C502 C507 1.366(11) . ?
C503 C504 1.295(15) . ?
C504 C505 1.324(14) . ?
C505 C506 1.590(16) . ?
C506 C507 1.419(13) . ?
