#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:20:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179838 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/34/7013440.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_7013440
loop_
_publ_author_name
'Yang, Ying'
'Abboud, Khalil A.'
'McElwee-White, Lisa'
_publ_section_title
;
 Heterobimetallic complexes with dppm-bridged Ru/Pd, Ru/Pt, Ru/Au and
 Ru/Cu centers
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              4288
_journal_paper_doi               10.1039/b307990b
_journal_year                    2003
_chemical_formula_moiety         'C48 H42 Cu I2 P3 Ru, C H2 Cl2, C H2 Cl2'
_chemical_formula_sum            'C50 H46 Cl4 Cu I2 P3 Ru'
_chemical_formula_weight         1299.99
_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                 91.758(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.2849(8)
_cell_length_b                   11.3392(5)
_cell_length_c                   20.9410(9)
_cell_measurement_reflns_used    349
_cell_measurement_temperature    193(2)
_cell_volume                     4814.5(4)
_computing_cell_refinement       'Bruker SMART & SAINT (Bruker 1998)'
_computing_data_collection       'Bruker SMART (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42538
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.395
_exptl_absorpt_correction_T_max  0.7944
_exptl_absorpt_correction_T_min  0.6136
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, SHELXTL (Bruker 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.00133(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         11042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0262
_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)+(0.0514P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                9283
_reflns_number_total             11042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307990b.txt
_cod_data_source_block           yy01
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/n
_cod_database_code               7013440
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
Ru Ru 0.092601(8) 0.234740(15) 0.548005(8) 0.01981(6) Uani 1 1 d . . .
Cu Cu 0.209324(18) 0.00073(3) 0.454807(17) 0.03687(9) Uani 1 1 d . . .
I1 I 0.141625(7) 0.010295(12) 0.559488(7) 0.02480(5) Uani 1 1 d . . .
I2 I 0.1766(3) -0.1367(6) 0.3661(2) 0.0724(8) Uani 0.527(18) 1 d P . .
I2' I 0.16663(18) -0.1110(5) 0.36257(18) 0.0589(6) Uani 0.473(18) 1 d P . .
P1 P 0.29318(3) 0.11957(6) 0.47777(3) 0.02994(14) Uani 1 1 d . A .
P2 P 0.18920(3) 0.31361(5) 0.50966(3) 0.02349(13) Uani 1 1 d . . .
P3 P 0.11091(3) 0.27156(5) 0.65634(3) 0.02216(12) Uani 1 1 d . . .
C1 C -0.01344(12) 0.2685(2) 0.56280(13) 0.0323(6) Uani 1 1 d . . .
H1A H -0.0351 0.2717 0.6050 0.039 Uiso 1 1 calc R . .
C2 C -0.00917(12) 0.1692(2) 0.52385(13) 0.0333(6) Uani 1 1 d . . .
H2A H -0.0265 0.0890 0.5339 0.040 Uiso 1 1 calc R . .
C3 C 0.02209(12) 0.2022(2) 0.46631(12) 0.0319(5) Uani 1 1 d . . .
H3A H 0.0297 0.1499 0.4288 0.038 Uiso 1 1 calc R . .
C4 C 0.03709(12) 0.3236(2) 0.47070(12) 0.0315(5) Uani 1 1 d . . .
H4A H 0.0564 0.3728 0.4363 0.038 Uiso 1 1 calc R . .
C5 C 0.01626(12) 0.3657(2) 0.53125(12) 0.0293(5) Uani 1 1 d . . .
H5A H 0.0173 0.4494 0.5463 0.035 Uiso 1 1 calc R . .
C6 C 0.27120(12) 0.2477(2) 0.52703(12) 0.0278(5) Uani 1 1 d . . .
H6A H 0.3050 0.3095 0.5216 0.033 Uiso 1 1 calc R . .
H6B H 0.2733 0.2233 0.5724 0.033 Uiso 1 1 calc R . .
C11 C 0.35584(14) 0.0480(3) 0.52915(16) 0.0435(7) Uani 1 1 d . . .
C12 C 0.3961(3) 0.1063(5) 0.5770(3) 0.0483(16) Uani 0.520(4) 1 d P A 2
H12A H 0.3932 0.1895 0.5814 0.058 Uiso 0.520(4) 1 calc PR A 2
C13 C 0.4394(3) 0.0434(7) 0.6168(3) 0.0583(19) Uani 0.520(4) 1 d P A 2
H13A H 0.4690 0.0849 0.6448 0.070 Uiso 0.520(4) 1 calc PR A 2
C14 C 0.4401(7) -0.0762(12) 0.6166(5) 0.056(3) Uani 0.520(4) 1 d P A 2
H14A H 0.4712 -0.1184 0.6426 0.067 Uiso 0.520(4) 1 calc PR A 2
C15 C 0.3960(5) -0.1341(7) 0.5790(4) 0.073(2) Uani 0.520(4) 1 d P A 2
H15A H 0.3949 -0.2178 0.5805 0.088 Uiso 0.520(4) 1 calc PR A 2
C16 C 0.3521(4) -0.0752(6) 0.5379(3) 0.0542(18) Uani 0.520(4) 1 d P A 2
H16A H 0.3189 -0.1187 0.5153 0.065 Uiso 0.520(4) 1 calc PR A 2
C12' C 0.4237(3) 0.0396(7) 0.5018(3) 0.0532(19) Uani 0.480(4) 1 d P A 1
H12B H 0.4333 0.0726 0.4614 0.064 Uiso 0.480(4) 1 calc PR A 1
C13' C 0.4712(4) -0.0189(9) 0.5388(4) 0.076(3) Uani 0.480(4) 1 d P A 1
H13B H 0.5153 -0.0239 0.5249 0.091 Uiso 0.480(4) 1 calc PR A 1
C14' C 0.4548(8) -0.0687(16) 0.5945(6) 0.067(4) Uani 0.480(4) 1 d P A 1
H14B H 0.4873 -0.1103 0.6192 0.080 Uiso 0.480(4) 1 calc PR A 1
C15' C 0.3922(5) -0.0604(8) 0.6158(4) 0.060(2) Uani 0.480(4) 1 d P A 1
H15B H 0.3817 -0.0933 0.6559 0.072 Uiso 0.480(4) 1 calc PR A 1
C16' C 0.3442(3) -0.0040(5) 0.5791(3) 0.0422(16) Uani 0.480(4) 1 d P A 1
H16B H 0.3001 -0.0053 0.5931 0.051 Uiso 0.480(4) 1 calc PR A 1
C21 C 0.33885(14) 0.1837(3) 0.41288(14) 0.0398(6) Uani 1 1 d . . .
C22 C 0.32505(16) 0.1442(3) 0.35127(16) 0.0474(7) Uani 1 1 d . A .
H22A H 0.2945 0.0818 0.3441 0.057 Uiso 1 1 calc R . .
C23 C 0.35599(18) 0.1958(4) 0.29993(17) 0.0607(9) Uani 1 1 d . . .
H23A H 0.3463 0.1689 0.2577 0.073 Uiso 1 1 calc R A .
C24 C 0.4003(2) 0.2852(3) 0.3100(2) 0.0689(12) Uani 1 1 d . A .
H24A H 0.4210 0.3202 0.2746 0.083 Uiso 1 1 calc R . .
C25 C 0.4153(2) 0.3250(4) 0.3705(2) 0.0733(12) Uani 1 1 d . . .
H25A H 0.4463 0.3869 0.3770 0.088 Uiso 1 1 calc R A .
C26 C 0.38477(18) 0.2739(3) 0.42249(19) 0.0597(9) Uani 1 1 d . A .
H26A H 0.3953 0.3006 0.4646 0.072 Uiso 1 1 calc R . .
C31 C 0.19155(13) 0.3261(2) 0.42225(13) 0.0357(6) Uani 1 1 d . . .
C32 C 0.16259(14) 0.2395(3) 0.38405(13) 0.0439(7) Uani 1 1 d . . .
H32A H 0.1393 0.1769 0.4034 0.053 Uiso 1 1 calc R . .
C33 C 0.16699(17) 0.2424(4) 0.31764(16) 0.0648(11) Uani 1 1 d . . .
H33A H 0.1469 0.1820 0.2923 0.078 Uiso 1 1 calc R . .
C34 C 0.1998(2) 0.3311(5) 0.28932(18) 0.0820(15) Uani 1 1 d . . .
H34A H 0.2021 0.3337 0.2441 0.098 Uiso 1 1 calc R . .
C35 C 0.2301(2) 0.4182(4) 0.3262(2) 0.0756(13) Uani 1 1 d . . .
H35A H 0.2534 0.4798 0.3060 0.091 Uiso 1 1 calc R . .
C36 C 0.22666(17) 0.4167(3) 0.39244(16) 0.0538(8) Uani 1 1 d . . .
H36A H 0.2479 0.4764 0.4174 0.065 Uiso 1 1 calc R . .
C41 C 0.20346(12) 0.4657(2) 0.53545(12) 0.0276(5) Uani 1 1 d . . .
C42 C 0.16446(13) 0.5562(2) 0.50898(14) 0.0355(6) Uani 1 1 d . . .
H42A H 0.1332 0.5388 0.4756 0.043 Uiso 1 1 calc R . .
C43 C 0.17098(15) 0.6712(2) 0.53110(16) 0.0439(7) Uani 1 1 d . . .
H43A H 0.1455 0.7324 0.5116 0.053 Uiso 1 1 calc R . .
C44 C 0.21389(16) 0.6968(3) 0.58081(17) 0.0489(8) Uani 1 1 d . . .
H44A H 0.2170 0.7751 0.5968 0.059 Uiso 1 1 calc R . .
C45 C 0.25272(15) 0.6085(2) 0.60772(16) 0.0454(7) Uani 1 1 d . . .
H45A H 0.2829 0.6264 0.6420 0.055 Uiso 1 1 calc R . .
C46 C 0.24783(13) 0.4941(2) 0.58492(14) 0.0343(6) Uani 1 1 d . . .
H46A H 0.2751 0.4342 0.6033 0.041 Uiso 1 1 calc R . .
C51 C 0.06661(12) 0.4046(2) 0.68117(12) 0.0274(5) Uani 1 1 d . . .
C52 C 0.01123(16) 0.4003(3) 0.71847(15) 0.0473(8) Uani 1 1 d . . .
H52A H -0.0028 0.3270 0.7352 0.057 Uiso 1 1 calc R . .
C53 C -0.02390(19) 0.5029(3) 0.7315(2) 0.0616(10) Uani 1 1 d . . .
H53A H -0.0622 0.4989 0.7564 0.074 Uiso 1 1 calc R . .
C54 C -0.00305(16) 0.6096(3) 0.70837(17) 0.0506(8) Uani 1 1 d . . .
H54A H -0.0268 0.6794 0.7178 0.061 Uiso 1 1 calc R . .
C55 C 0.05211(14) 0.6159(2) 0.67159(14) 0.0379(6) Uani 1 1 d . . .
H55A H 0.0667 0.6898 0.6559 0.045 Uiso 1 1 calc R . .
C56 C 0.08613(13) 0.5135(2) 0.65768(13) 0.0318(6) Uani 1 1 d . . .
H56A H 0.1235 0.5178 0.6316 0.038 Uiso 1 1 calc R . .
C61 C 0.07848(12) 0.1568(2) 0.70965(12) 0.0272(5) Uani 1 1 d . . .
C62 C 0.03297(13) 0.0744(2) 0.68707(13) 0.0329(5) Uani 1 1 d . . .
H62A H 0.0177 0.0773 0.6437 0.039 Uiso 1 1 calc R . .
C63 C 0.00936(16) -0.0127(3) 0.72751(16) 0.0452(7) Uani 1 1 d . . .
H63A H -0.0216 -0.0691 0.7114 0.054 Uiso 1 1 calc R . .
C64 C 0.03043(16) -0.0175(3) 0.79003(16) 0.0477(8) Uani 1 1 d . . .
H64A H 0.0144 -0.0774 0.8172 0.057 Uiso 1 1 calc R . .
C65 C 0.07484(15) 0.0644(3) 0.81361(14) 0.0456(7) Uani 1 1 d . . .
H65A H 0.0891 0.0616 0.8572 0.055 Uiso 1 1 calc R . .
C66 C 0.09882(14) 0.1513(2) 0.77364(13) 0.0370(6) Uani 1 1 d . . .
H66A H 0.1295 0.2076 0.7902 0.044 Uiso 1 1 calc R . .
C71 C 0.19320(12) 0.2918(2) 0.69418(11) 0.0263(5) Uani 1 1 d . . .
C72 C 0.23991(12) 0.2042(2) 0.68538(12) 0.0276(5) Uani 1 1 d . . .
H72A H 0.2286 0.1375 0.6599 0.033 Uiso 1 1 calc R . .
C73 C 0.30276(13) 0.2121(2) 0.71300(13) 0.0360(6) Uani 1 1 d . . .
H73A H 0.3340 0.1511 0.7065 0.043 Uiso 1 1 calc R . .
C74 C 0.31984(15) 0.3086(3) 0.74991(15) 0.0446(7) Uani 1 1 d . . .
H74A H 0.3629 0.3145 0.7689 0.054 Uiso 1 1 calc R . .
C75 C 0.27455(17) 0.3959(3) 0.75908(17) 0.0547(9) Uani 1 1 d . . .
H75A H 0.2866 0.4629 0.7840 0.066 Uiso 1 1 calc R . .
C76 C 0.21142(15) 0.3878(2) 0.73262(15) 0.0430(7) Uani 1 1 d . . .
H76A H 0.1802 0.4481 0.7406 0.052 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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
C5 Ru C4 38.35(10) . . ?
C5 Ru C1 38.02(10) . . ?
C4 Ru C1 62.90(10) . . ?
C5 Ru C3 63.25(10) . . ?
C4 Ru C3 37.29(10) . . ?
C1 Ru C3 62.13(10) . . ?
C5 Ru C2 62.67(10) . . ?
C4 Ru C2 62.32(10) . . ?
C1 Ru C2 36.48(10) . . ?
C3 Ru C2 37.32(10) . . ?
C5 Ru P2 106.67(7) . . ?
C4 Ru P2 89.27(7) . . ?
C1 Ru P2 144.67(7) . . ?
C3 Ru P2 109.11(7) . . ?
C2 Ru P2 146.42(7) . . ?
C5 Ru P3 97.29(7) . . ?
C4 Ru P3 134.58(7) . . ?
C1 Ru P3 87.66(7) . . ?
C3 Ru P3 149.19(7) . . ?
C2 Ru P3 113.51(7) . . ?
P2 Ru P3 99.05(2) . . ?
C5 Ru I1 155.03(7) . . ?
C4 Ru I1 132.03(7) . . ?
C1 Ru I1 119.95(7) . . ?
C3 Ru I1 97.84(7) . . ?
C2 Ru I1 92.37(7) . . ?
P2 Ru I1 94.607(16) . . ?
P3 Ru I1 91.974(15) . . ?
P1 Cu I2' 137.62(10) . . ?
P1 Cu I2 136.63(10) . . ?
I2' Cu I2 8.28(19) . . ?
P1 Cu I1 102.23(2) . . ?
I2' Cu I1 119.95(9) . . ?
I2 Cu I1 120.83(9) . . ?
Cu I1 Ru 99.374(10) . . ?
C21 P1 C11 104.83(14) . . ?
C21 P1 C6 103.91(12) . . ?
C11 P1 C6 101.30(13) . . ?
C21 P1 Cu 119.14(11) . . ?
C11 P1 Cu 111.93(10) . . ?
C6 P1 Cu 113.84(8) . . ?
C41 P2 C31 102.28(12) . . ?
C41 P2 C6 100.97(11) . . ?
C31 P2 C6 100.16(11) . . ?
C41 P2 Ru 112.90(8) . . ?
C31 P2 Ru 114.99(9) . . ?
C6 P2 Ru 122.69(8) . . ?
C51 P3 C71 102.75(11) . . ?
C51 P3 C61 102.75(11) . . ?
C71 P3 C61 99.36(11) . . ?
C51 P3 Ru 110.99(8) . . ?
C71 P3 Ru 123.92(8) . . ?
C61 P3 Ru 114.44(8) . . ?
C2 C1 C5 108.5(2) . . ?
C2 C1 Ru 72.59(14) . . ?
C5 C1 Ru 69.11(13) . . ?
C2 C1 H1A 125.7 . . ?
C5 C1 H1A 125.7 . . ?
Ru C1 H1A 125.7 . . ?
C1 C2 C3 108.6(2) . . ?
C1 C2 Ru 70.93(14) . . ?
C3 C2 Ru 70.94(14) . . ?
C1 C2 H2A 125.7 . . ?
C3 C2 H2A 125.7 . . ?
Ru C2 H2A 125.7 . . ?
C4 C3 C2 107.5(2) . . ?
C4 C3 Ru 69.91(13) . . ?
C2 C3 Ru 71.73(14) . . ?
C4 C3 H3A 126.2 . . ?
C2 C3 H3A 126.2 . . ?
Ru C3 H3A 126.2 . . ?
C3 C4 C5 108.3(2) . . ?
C3 C4 Ru 72.80(14) . . ?
C5 C4 Ru 69.96(13) . . ?
C3 C4 H4A 125.8 . . ?
C5 C4 H4A 125.8 . . ?
Ru C4 H4A 125.8 . . ?
C1 C5 C4 107.0(2) . . ?
C1 C5 Ru 72.87(14) . . ?
C4 C5 Ru 71.70(13) . . ?
C1 C5 H5A 126.3 . . ?
C4 C5 H5A 126.3 . . ?
Ru C5 H5A 126.3 . . ?
P1 C6 P2 116.09(14) . . ?
P1 C6 H6A 108.3 . . ?
P2 C6 H6A 108.3 . . ?
P1 C6 H6B 108.3 . . ?
P2 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C16' C11 C16 53.3(4) . . ?
C16' C11 C12 75.4(5) . . ?
C16 C11 C12 113.4(4) . . ?
C16' C11 C12' 119.6(4) . . ?
C16 C11 C12' 92.3(4) . . ?
C12 C11 C12' 77.7(4) . . ?
C16' C11 P1 124.4(4) . . ?
C16 C11 P1 118.5(3) . . ?
C12 C11 P1 125.2(3) . . ?
C12' C11 P1 115.4(3) . . ?
C13 C12 C11 121.2(6) . . ?
C13 C12 H12A 119.4 . . ?
C11 C12 H12A 119.4 . . ?
C14 C13 C12 121.2(8) . . ?
C14 C13 H13A 119.4 . . ?
C12 C13 H13A 119.4 . . ?
C15 C14 C13 118.9(10) . . ?
C15 C14 H14A 120.6 . . ?
C13 C14 H14A 120.6 . . ?
C14 C15 C16 122.0(8) . . ?
C14 C15 H15A 119.0 . . ?
C16 C15 H15A 119.0 . . ?
C15 C16 C11 121.4(6) . . ?
C15 C16 H16A 119.3 . . ?
C11 C16 H16A 119.3 . . ?
C13' C12' C11 116.3(6) . . ?
C13' C12' H12B 121.8 . . ?
C11 C12' H12B 121.8 . . ?
C14' C13' C12' 119.9(9) . . ?
C14' C13' H13B 120.1 . . ?
C12' C13' H13B 120.1 . . ?
C13' C14' C15' 120.9(12) . . ?
C13' C14' H14B 119.5 . . ?
C15' C14' H14B 119.5 . . ?
C14' C15' C16' 119.9(8) . . ?
C14' C15' H15B 120.0 . . ?
C16' C15' H15B 120.0 . . ?
C11 C16' C15' 123.0(6) . . ?
C11 C16' H16B 118.5 . . ?
C15' C16' H16B 118.5 . . ?
C22 C21 C26 119.1(3) . . ?
C22 C21 P1 118.2(2) . . ?
C26 C21 P1 122.6(2) . . ?
C21 C22 C23 120.0(3) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C25 120.8(3) . . ?
C23 C24 H24A 119.6 . . ?
C25 C24 H24A 119.6 . . ?
C24 C25 C26 119.6(4) . . ?
C24 C25 H25A 120.2 . . ?
C26 C25 H25A 120.2 . . ?
C21 C26 C25 120.2(4) . . ?
C21 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C32 C31 C36 118.2(3) . . ?
C32 C31 P2 119.8(2) . . ?
C36 C31 P2 121.8(3) . . ?
C31 C32 C33 121.3(3) . . ?
C31 C32 H32A 119.4 . . ?
C33 C32 H32A 119.4 . . ?
C34 C33 C32 120.1(4) . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C34 C35 C36 120.8(4) . . ?
C34 C35 H35A 119.6 . . ?
C36 C35 H35A 119.6 . . ?
C35 C36 C31 119.5(4) . . ?
C35 C36 H36A 120.2 . . ?
C31 C36 H36A 120.2 . . ?
C46 C41 C42 118.1(2) . . ?
C46 C41 P2 122.11(18) . . ?
C42 C41 P2 119.50(19) . . ?
C43 C42 C41 120.6(3) . . ?
C43 C42 H42A 119.7 . . ?
C41 C42 H42A 119.7 . . ?
C44 C43 C42 120.4(3) . . ?
C44 C43 H43A 119.8 . . ?
C42 C43 H43A 119.8 . . ?
C43 C44 C45 119.8(3) . . ?
C43 C44 H44A 120.1 . . ?
C45 C44 H44A 120.1 . . ?
C44 C45 C46 120.3(3) . . ?
C44 C45 H45A 119.9 . . ?
C46 C45 H45A 119.9 . . ?
C45 C46 C41 120.8(2) . . ?
C45 C46 H46A 119.6 . . ?
C41 C46 H46A 119.6 . . ?
C52 C51 C56 118.3(2) . . ?
C52 C51 P3 122.7(2) . . ?
C56 C51 P3 118.78(19) . . ?
C51 C52 C53 120.5(3) . . ?
C51 C52 H52A 119.7 . . ?
C53 C52 H52A 119.7 . . ?
C54 C53 C52 120.0(3) . . ?
C54 C53 H53A 120.0 . . ?
C52 C53 H53A 120.0 . . ?
C53 C54 C55 120.4(3) . . ?
C53 C54 H54A 119.8 . . ?
C55 C54 H54A 119.8 . . ?
C54 C55 C56 119.4(3) . . ?
C54 C55 H55A 120.3 . . ?
C56 C55 H55A 120.3 . . ?
C55 C56 C51 121.3(3) . . ?
C55 C56 H56A 119.3 . . ?
C51 C56 H56A 119.3 . . ?
C62 C61 C66 118.2(2) . . ?
C62 C61 P3 120.93(19) . . ?
C66 C61 P3 120.9(2) . . ?
C61 C62 C63 120.5(3) . . ?
C61 C62 H62A 119.7 . . ?
C63 C62 H62A 119.7 . . ?
C64 C63 C62 120.4(3) . . ?
C64 C63 H63A 119.8 . . ?
C62 C63 H63A 119.8 . . ?
C63 C64 C65 120.0(3) . . ?
C63 C64 H64A 120.0 . . ?
C65 C64 H64A 120.0 . . ?
C64 C65 C66 120.0(3) . . ?
C64 C65 H65A 120.0 . . ?
C66 C65 H65A 120.0 . . ?
C65 C66 C61 120.9(3) . . ?
C65 C66 H66A 119.6 . . ?
C61 C66 H66A 119.6 . . ?
C72 C71 C76 117.7(2) . . ?
C72 C71 P3 117.87(18) . . ?
C76 C71 P3 124.45(19) . . ?
C73 C72 C71 121.4(2) . . ?
C73 C72 H72A 119.3 . . ?
C71 C72 H72A 119.3 . . ?
C74 C73 C72 119.8(3) . . ?
C74 C73 H73A 120.1 . . ?
C72 C73 H73A 120.1 . . ?
C75 C74 C73 119.7(3) . . ?
C75 C74 H74A 120.2 . . ?
C73 C74 H74A 120.2 . . ?
C74 C75 C76 120.9(3) . . ?
C74 C75 H75A 119.5 . . ?
C76 C75 H75A 119.5 . . ?
C75 C76 C71 120.5(3) . . ?
C75 C76 H76A 119.7 . . ?
C71 C76 H76A 119.7 . . ?
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
Ru C5 2.166(2) . ?
Ru C4 2.189(2) . ?
Ru C1 2.216(2) . ?
Ru C3 2.227(2) . ?
Ru C2 2.237(2) . ?
Ru P2 2.3197(6) . ?
Ru P3 2.3254(6) . ?
Ru I1 2.7403(2) . ?
Cu P1 2.2113(8) . ?
Cu I2' 2.446(4) . ?
Cu I2 2.499(3) . ?
Cu I1 2.6244(4) . ?
P1 C21 1.820(3) . ?
P1 C11 1.830(3) . ?
P1 C6 1.844(2) . ?
P2 C41 1.828(2) . ?
P2 C31 1.838(3) . ?
P2 C6 1.850(2) . ?
P3 C51 1.840(2) . ?
P3 C71 1.840(2) . ?
P3 C61 1.848(2) . ?
C1 C2 1.394(4) . ?
C1 C5 1.428(4) . ?
C1 H1A 1.0000 . ?
C2 C3 1.428(4) . ?
C2 H2A 1.0000 . ?
C3 C4 1.412(4) . ?
C3 H3A 1.0000 . ?
C4 C5 1.431(4) . ?
C4 H4A 1.0000 . ?
C5 H5A 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C11 C16' 1.231(7) . ?
C11 C16 1.411(7) . ?
C11 C12 1.434(7) . ?
C11 C12' 1.511(7) . ?
C12 C13 1.390(8) . ?
C12 H12A 0.9500 . ?
C13 C14 1.357(16) . ?
C13 H13A 0.9500 . ?
C14 C15 1.344(18) . ?
C14 H14A 0.9500 . ?
C15 C16 1.389(9) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C12' C13' 1.387(10) . ?
C12' H12B 0.9500 . ?
C13' C14' 1.346(14) . ?
C13' H13B 0.9500 . ?
C14' C15' 1.361(16) . ?
C14' H14B 0.9500 . ?
C15' C16' 1.380(10) . ?
C15' H15B 0.9500 . ?
C16' H16B 0.9500 . ?
C21 C22 1.386(5) . ?
C21 C26 1.394(5) . ?
C22 C23 1.391(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.367(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.371(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.395(5) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C31 C32 1.387(4) . ?
C31 C36 1.407(4) . ?
C32 C33 1.397(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.353(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.385(7) . ?
C34 H34A 0.9500 . ?
C35 C36 1.391(5) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C41 C46 1.389(4) . ?
C41 C42 1.400(3) . ?
C42 C43 1.388(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.368(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.384(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.385(4) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C51 C52 1.389(4) . ?
C51 C56 1.391(3) . ?
C52 C53 1.395(4) . ?
C52 H52A 0.9500 . ?
C53 C54 1.375(5) . ?
C53 H53A 0.9500 . ?
C54 C55 1.379(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.386(3) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C61 C62 1.386(3) . ?
C61 C66 1.391(4) . ?
C62 C63 1.396(4) . ?
C62 H62A 0.9500 . ?
C63 C64 1.366(5) . ?
C63 H63A 0.9500 . ?
C64 C65 1.375(5) . ?
C64 H64A 0.9500 . ?
C65 C66 1.390(4) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C71 C72 1.389(3) . ?
C71 C76 1.397(3) . ?
C72 C73 1.387(4) . ?
C72 H72A 0.9500 . ?
C73 C74 1.378(4) . ?
C73 H73A 0.9500 . ?
C74 C75 1.368(4) . ?
C74 H74A 0.9500 . ?
C75 C76 1.383(4) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
