#------------------------------------------------------------------------------
#$Date: 2020-08-06 16:52:52 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/47/7704749.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_7704749
loop_
_publ_author_name
'Gericke, Robert'
'Wagler, Jörg'
_publ_section_title
;
 (2-Pyridyloxy)arsines as ligands in transition metal chemistry: a
 stepwise As(iii) → As(ii) → As(i) reduction.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10042
_journal_page_last               10051
_journal_paper_doi               10.1039/d0dt01538e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C34 H28 As Cl2 N2 O2 P Ru, 1.5 (C H Cl3)'
_chemical_formula_sum            'C35.5 H29.5 As Cl6.5 N2 O2 P Ru'
_chemical_formula_weight         953.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-04-04 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                107.717(3)
_cell_angle_beta                 105.382(3)
_cell_angle_gamma                115.059(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7469(5)
_cell_length_b                   12.8872(6)
_cell_length_c                   16.5916(7)
_cell_measurement_reflns_used    16357
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      1.45
_cell_volume                     1928.07(19)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS-2T'
_diffrn_measurement_method       'omega 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  0.0380
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_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       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22790
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        27.993
_diffrn_reflns_theta_max         27.993
_diffrn_reflns_theta_min         1.448
_exptl_absorpt_coefficient_mu    1.785
_exptl_absorpt_correction_T_max  0.8486
_exptl_absorpt_correction_T_min  0.7209
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XShape
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       block
_exptl_crystal_F_000             950
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         9315
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0351P)²+3.9149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7827
_reflns_number_total             9315
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01538e2.cif
_cod_data_source_block           RGP11401
_cod_depositor_comments
'Adding full bibliography for 7704746--7704751.cif.'
_cod_original_cell_volume        1928.07(16)
_cod_original_formula_sum        'C35.50 H29.50 As Cl6.50 N2 O2 P Ru'
_cod_database_code               7704749
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.617
_shelx_estimated_absorpt_t_max   0.776
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru -0.11867(2) 0.63417(2) 0.76115(2) 0.02035(7) Uani 1 1 d . . . A 1
As1 As -0.03497(3) 0.77019(3) 0.91450(2) 0.02198(8) Uani 1 1 d . . . A 1
Cl1 Cl -0.24713(8) 0.44296(8) 0.77600(6) 0.03284(17) Uani 1 1 d . . . A 1
Cl2 Cl -0.23049(9) 0.50600(8) 0.58977(5) 0.03149(17) Uani 1 1 d . . . A 1
P1 P 0.06662(8) 0.61000(7) 0.77052(5) 0.02117(15) Uani 1 1 d . . . A 1
O1 O 0.0663(3) 0.9279(2) 0.92210(16) 0.0326(5) Uani 1 1 d . . . A 1
O2 O -0.1869(2) 0.7729(3) 0.91908(16) 0.0336(5) Uani 1 1 d . . . A 1
N1 N -0.0191(3) 0.8118(3) 0.75763(18) 0.0240(5) Uani 1 1 d . . . A 1
N2 N -0.2921(3) 0.6606(3) 0.75344(18) 0.0268(5) Uani 1 1 d . . . A 1
C1 C 0.0527(4) 0.9264(3) 0.8380(2) 0.0287(6) Uani 1 1 d . . . A 1
C2 C 0.1163(4) 1.0462(4) 0.8401(3) 0.0385(8) Uani 1 1 d . . . A 1
H2 H 0.1657 1.1246 0.8983 0.046 Uiso 1 1 calc R U . A 1
C3 C 0.1067(5) 1.0500(4) 0.7568(3) 0.0473(10) Uani 1 1 d . . . A 1
H3 H 0.1487 1.1309 0.7563 0.057 Uiso 1 1 calc R U . A 1
C4 C 0.0347(5) 0.9334(4) 0.6733(3) 0.0429(9) Uani 1 1 d . . . A 1
H4 H 0.0280 0.9333 0.6150 0.051 Uiso 1 1 calc R U . A 1
C5 C -0.0264(4) 0.8185(4) 0.6762(2) 0.0327(7) Uani 1 1 d . . . A 1
H5 H -0.0766 0.7394 0.6185 0.039 Uiso 1 1 calc R U . A 1
C6 C -0.2941(3) 0.7227(3) 0.8339(2) 0.0292(7) Uani 1 1 d . . . A 1
C7 C -0.4031(4) 0.7413(4) 0.8338(3) 0.0378(8) Uani 1 1 d . . . A 1
H7 H -0.4027 0.7838 0.8918 0.045 Uiso 1 1 calc R U . A 1
C8 C -0.5108(4) 0.6968(4) 0.7479(3) 0.0413(9) Uani 1 1 d . . . A 1
H8 H -0.5851 0.7098 0.7458 0.050 Uiso 1 1 calc R U . A 1
C9 C -0.5097(4) 0.6331(4) 0.6647(3) 0.0425(9) Uani 1 1 d . . . A 1
H9 H -0.5835 0.6009 0.6046 0.051 Uiso 1 1 calc R U . A 1
C10 C -0.3996(4) 0.6171(4) 0.6706(2) 0.0356(8) Uani 1 1 d . . . A 1
H10 H -0.3995 0.5731 0.6132 0.043 Uiso 1 1 calc R U . A 1
C11 C 0.0574(3) 0.8182(3) 1.0452(2) 0.0269(6) Uani 1 1 d . . . A 1
C12 C -0.0078(4) 0.7321(3) 1.0759(2) 0.0355(8) Uani 1 1 d . . . A 1
H12 H -0.0972 0.6533 1.0328 0.043 Uiso 1 1 calc R U . A 1
C13 C 0.0573(5) 0.7612(4) 1.1691(3) 0.0469(10) Uani 1 1 d . . . A 1
H13 H 0.0126 0.7031 1.1910 0.056 Uiso 1 1 calc R U . A 1
C14 C 0.1877(5) 0.8751(5) 1.2302(3) 0.0604(13) Uani 1 1 d . . . A 1
H14 H 0.2335 0.8949 1.2944 0.072 Uiso 1 1 calc R U . A 1
C15 C 0.2520(6) 0.9597(5) 1.1997(3) 0.0775(19) Uani 1 1 d . . . A 1
H15 H 0.3416 1.0383 1.2428 0.093 Uiso 1 1 calc R U . A 1
C16 C 0.1873(4) 0.9320(4) 1.1059(3) 0.0535(12) Uani 1 1 d . . . A 1
H16 H 0.2321 0.9905 1.0843 0.064 Uiso 1 1 calc R U . A 1
C17 C 0.1733(3) 0.7062(3) 0.7270(2) 0.0232(6) Uani 1 1 d . . . A 1
C18 C 0.2661(3) 0.8409(3) 0.7821(2) 0.0296(7) Uani 1 1 d . . . A 1
H18 H 0.2792 0.8826 0.8449 0.036 Uiso 1 1 calc R U . A 1
C19 C 0.3397(4) 0.9149(4) 0.7463(3) 0.0397(8) Uani 1 1 d . . . A 1
H19 H 0.4042 1.0066 0.7848 0.048 Uiso 1 1 calc R U . A 1
C20 C 0.3181(4) 0.8540(4) 0.6538(3) 0.0404(8) Uani 1 1 d . . . A 1
H20 H 0.3684 0.9039 0.6289 0.048 Uiso 1 1 calc R U . A 1
C21 C 0.2240(4) 0.7216(4) 0.5983(3) 0.0363(8) Uani 1 1 d . . . A 1
H21 H 0.2085 0.6805 0.5348 0.044 Uiso 1 1 calc R U . A 1
C22 C 0.1518(4) 0.6476(3) 0.6341(2) 0.0294(7) Uani 1 1 d . . . A 1
H22 H 0.0870 0.5561 0.5950 0.035 Uiso 1 1 calc R U . A 1
C23 C 0.1918(3) 0.6607(3) 0.8901(2) 0.0261(6) Uani 1 1 d . . . A 1
C24 C 0.3376(4) 0.7415(4) 0.9305(2) 0.0382(8) Uani 1 1 d . . . A 1
H24 H 0.3799 0.7781 0.8964 0.046 Uiso 1 1 calc R U . A 1
C25 C 0.4226(4) 0.7694(5) 1.0209(3) 0.0471(10) Uani 1 1 d . . . A 1
H25 H 0.5224 0.8247 1.0478 0.056 Uiso 1 1 calc R U . A 1
C26 C 0.3631(4) 0.7178(4) 1.0712(3) 0.0429(9) Uani 1 1 d . . . A 1
H26 H 0.4213 0.7386 1.1332 0.051 Uiso 1 1 calc R U . A 1
C27 C 0.2182(4) 0.6354(4) 1.0312(2) 0.0386(8) Uani 1 1 d . . . A 1
H27 H 0.1766 0.5979 1.0653 0.046 Uiso 1 1 calc R U . A 1
C28 C 0.1332(4) 0.6074(3) 0.9415(2) 0.0313(7) Uani 1 1 d . . . A 1
H28 H 0.0336 0.5509 0.9147 0.038 Uiso 1 1 calc R U . A 1
C29 C 0.0352(4) 0.4493(3) 0.7051(2) 0.0284(6) Uani 1 1 d . . . A 1
C30 C 0.1524(5) 0.4400(4) 0.7160(3) 0.0448(9) Uani 1 1 d . . . A 1
H30 H 0.2451 0.5154 0.7576 0.054 Uiso 1 1 calc R U . A 1
C31 C 0.1335(6) 0.3208(5) 0.6660(4) 0.0607(13) Uani 1 1 d . . . A 1
H31 H 0.2133 0.3152 0.6730 0.073 Uiso 1 1 calc R U . A 1
C32 C -0.0006(6) 0.2109(4) 0.6064(3) 0.0548(12) Uani 1 1 d . . . A 1
H32 H -0.0131 0.1298 0.5720 0.066 Uiso 1 1 calc R U . A 1
C33 C -0.1163(5) 0.2185(4) 0.5965(3) 0.0436(9) Uani 1 1 d . . . A 1
H33 H -0.2086 0.1423 0.5556 0.052 Uiso 1 1 calc R U . A 1
C34 C -0.0995(4) 0.3373(3) 0.6462(2) 0.0339(7) Uani 1 1 d . . . A 1
H34 H -0.1800 0.3415 0.6396 0.041 Uiso 1 1 calc R U . A 1
C35A C 0.5568(4) 0.7677(4) 0.4267(3) 0.0499(11) Uani 0.627(3) 1 d D . P B 1
H35A H 0.4660 0.6833 0.3778 0.060 Uiso 0.627(3) 1 calc R U P B 1
Cl3A Cl 0.6656(3) 0.7355(4) 0.4954(2) 0.0902(12) Uani 0.627(3) 1 d D . P B 1
Cl4A Cl 0.5197(4) 0.8670(3) 0.4986(3) 0.1082(19) Uani 0.627(3) 1 d D . P B 1
Cl5A Cl 0.6384(3) 0.8431(4) 0.3684(2) 0.0707(8) Uani 0.627(3) 1 d D . P B 1
C35B C 0.5599(7) 0.7885(8) 0.4321(5) 0.0499(11) Uani 0.225(3) 1 d D . P C 2
H35B H 0.4749 0.7019 0.3801 0.060 Uiso 0.225(3) 1 calc R U P C 2
Cl3B Cl 0.6434(8) 0.7664(9) 0.5239(6) 0.0902(12) Uani 0.225(3) 1 d D . P C 2
Cl4B Cl 0.5053(11) 0.8920(10) 0.4740(9) 0.1082(19) Uani 0.225(3) 1 d D . P C 2
Cl5B Cl 0.6746(10) 0.8534(12) 0.3862(6) 0.0707(8) Uani 0.225(3) 1 d D . P C 2
C35C C 0.5411(8) 0.7599(8) 0.4258(6) 0.0499(11) Uani 0.148(3) 1 d D . P D 3
H35C H 0.4488 0.6782 0.3754 0.060 Uiso 0.148(3) 1 calc R U P D 3
Cl3C Cl 0.6610(13) 0.7189(11) 0.4671(9) 0.0902(12) Uani 0.148(3) 1 d D . P D 3
Cl4C Cl 0.5146(13) 0.8377(13) 0.5190(8) 0.1082(19) Uani 0.148(3) 1 d D . P D 3
Cl5C Cl 0.6037(11) 0.8612(10) 0.3765(7) 0.0707(8) Uani 0.148(3) 1 d D . P D 3
C36A C 0.5022(7) 0.5116(17) 0.9782(4) 0.095(7) Uani 0.3775(13) 1 d D . P E -1
H36A H 0.4839 0.5817 0.9831 0.114 Uiso 0.3775(13) 1 calc R U P E -1
Cl6A Cl 0.3480(6) 0.3884(6) 0.9567(7) 0.156(5) Uani 0.3775(13) 1 d D . P E -1
Cl7A Cl 0.5425(7) 0.4889(6) 0.8875(4) 0.1141(19) Uani 0.3775(13) 1 d D . P E -1
Cl8A Cl 0.6335(10) 0.5782(9) 1.0863(5) 0.154(3) Uani 0.3775(13) 1 d D . P E -1
C36B C 0.4767(19) 0.5129(14) 0.9744(8) 0.095(7) Uani 0.1225(13) 1 d D . P F -2
H36B H 0.4166 0.5482 0.9615 0.114 Uiso 0.1225(13) 1 calc R U P F -2
Cl6B Cl 0.3979(18) 0.4162(17) 1.0167(11) 0.156(5) Uani 0.1225(13) 1 d D . P F
-2
Cl7B Cl 0.461(2) 0.4367(16) 0.8666(9) 0.1141(19) Uani 0.1225(13) 1 d D . P F -2
Cl8B Cl 0.635(2) 0.6485(16) 1.0544(12) 0.154(3) Uani 0.1225(13) 1 d D . P F -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
As As 0.0499 2.0058 '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
N1 Ru1 N2 86.10(10) . . ?
N1 Ru1 As1 81.77(7) . . ?
N2 Ru1 As1 79.95(7) . . ?
N1 Ru1 P1 93.08(7) . . ?
N2 Ru1 P1 179.06(8) . . ?
As1 Ru1 P1 99.49(2) . . ?
N1 Ru1 Cl1 172.23(7) . . ?
N2 Ru1 Cl1 87.21(8) . . ?
As1 Ru1 Cl1 93.17(2) . . ?
P1 Ru1 Cl1 93.58(3) . . ?
N1 Ru1 Cl2 92.76(7) . . ?
N2 Ru1 Cl2 91.19(7) . . ?
As1 Ru1 Cl2 169.85(2) . . ?
P1 Ru1 Cl2 89.31(3) . . ?
Cl1 Ru1 Cl2 91.33(3) . . ?
O1 As1 O2 99.37(12) . . ?
O1 As1 C11 98.50(13) . . ?
O2 As1 C11 95.48(12) . . ?
O1 As1 Ru1 102.05(7) . . ?
O2 As1 Ru1 103.15(7) . . ?
C11 As1 Ru1 149.43(10) . . ?
C17 P1 C23 105.23(15) . . ?
C17 P1 C29 102.22(14) . . ?
C23 P1 C29 99.79(15) . . ?
C17 P1 Ru1 110.79(10) . . ?
C23 P1 Ru1 115.92(10) . . ?
C29 P1 Ru1 120.94(11) . . ?
C1 O1 As1 115.4(2) . . ?
C6 O2 As1 114.91(19) . . ?
C1 N1 C5 116.4(3) . . ?
C1 N1 Ru1 120.3(2) . . ?
C5 N1 Ru1 123.3(2) . . ?
C6 N2 C10 117.4(3) . . ?
C6 N2 Ru1 119.8(2) . . ?
C10 N2 Ru1 122.8(2) . . ?
N1 C1 O1 120.0(3) . . ?
N1 C1 C2 123.2(3) . . ?
O1 C1 C2 116.8(3) . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 118.8(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 123.4(3) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N2 C6 O2 120.3(3) . . ?
N2 C6 C7 122.6(3) . . ?
O2 C6 C7 117.1(3) . . ?
C8 C7 C6 118.6(3) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N2 C10 C9 123.4(3) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C16 C11 C12 121.1(3) . . ?
C16 C11 As1 121.1(3) . . ?
C12 C11 As1 117.8(2) . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 119.4(4) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.5(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 118.6(4) . . ?
C11 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C22 C17 C18 118.7(3) . . ?
C22 C17 P1 120.1(2) . . ?
C18 C17 P1 120.9(2) . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 119.5(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C24 C23 C28 118.3(3) . . ?
C24 C23 P1 125.5(3) . . ?
C28 C23 P1 116.1(2) . . ?
C23 C24 C25 120.4(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 120.5(4) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 119.7(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 120.1(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C23 121.0(3) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
C34 C29 C30 119.0(3) . . ?
C34 C29 P1 122.7(3) . . ?
C30 C29 P1 118.3(3) . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 120.0(4) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.6(4) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C29 C34 C33 119.9(4) . . ?
C29 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
Cl4A C35A Cl3A 110.24(13) . . ?
Cl4A C35A Cl5A 110.19(13) . . ?
Cl3A C35A Cl5A 110.17(13) . . ?
Cl4A C35A H35A 108.7 . . ?
Cl3A C35A H35A 108.7 . . ?
Cl5A C35A H35A 108.7 . . ?
Cl4B C35B Cl3B 110.19(14) . . ?
Cl4B C35B Cl5B 110.19(14) . . ?
Cl3B C35B Cl5B 110.19(14) . . ?
Cl4B C35B H35B 108.7 . . ?
Cl3B C35B H35B 108.7 . . ?
Cl5B C35B H35B 108.7 . . ?
Cl4C C35C Cl3C 110.20(14) . . ?
Cl4C C35C Cl5C 110.19(14) . . ?
Cl3C C35C Cl5C 110.20(14) . . ?
Cl4C C35C H35C 108.7 . . ?
Cl3C C35C H35C 108.7 . . ?
Cl5C C35C H35C 108.7 . . ?
Cl6A C36A Cl8A 113.9(6) . . ?
Cl6A C36A Cl7A 115.3(7) . . ?
Cl8A C36A Cl7A 116.7(7) . . ?
Cl6A C36A H36A 102.7 . . ?
Cl8A C36A H36A 102.7 . . ?
Cl7A C36A H36A 102.7 . . ?
Cl6B C36B Cl8B 115.1(7) . . ?
Cl6B C36B Cl7B 115.7(7) . . ?
Cl8B C36B Cl7B 115.9(7) . . ?
Cl6B C36B H36B 102.3 . . ?
Cl8B C36B H36B 102.3 . . ?
Cl7B C36B H36B 102.3 . . ?
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 N1 2.112(3) . ?
Ru1 N2 2.182(3) . ?
Ru1 As1 2.2386(4) . ?
Ru1 P1 2.2985(8) . ?
Ru1 Cl1 2.4140(9) . ?
Ru1 Cl2 2.4210(8) . ?
As1 O1 1.811(2) . ?
As1 O2 1.821(2) . ?
As1 C11 1.905(3) . ?
P1 C17 1.827(3) . ?
P1 C23 1.837(3) . ?
P1 C29 1.837(3) . ?
O1 C1 1.354(4) . ?
O2 C6 1.346(4) . ?
N1 C1 1.349(4) . ?
N1 C5 1.363(4) . ?
N2 C6 1.343(4) . ?
N2 C10 1.344(4) . ?
C1 C2 1.386(5) . ?
C2 C3 1.375(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.398(4) . ?
C7 C8 1.375(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.372(5) . ?
C11 C12 1.381(5) . ?
C12 C13 1.377(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.363(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.391(4) . ?
C17 C18 1.393(4) . ?
C18 C19 1.388(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.387(5) . ?
C23 C28 1.393(5) . ?
C24 C25 1.396(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.389(5) . ?
C29 C30 1.401(5) . ?
C30 C31 1.390(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.374(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35A Cl4A 1.7523(17) . ?
C35A Cl3A 1.7524(17) . ?
C35A Cl5A 1.7525(18) . ?
C35A H35A 1.0000 . ?
C35B Cl4B 1.7524(18) . ?
C35B Cl3B 1.7524(18) . ?
C35B Cl5B 1.7524(18) . ?
C35B H35B 1.0000 . ?
C35C Cl4C 1.7524(18) . ?
C35C Cl3C 1.7524(18) . ?
C35C Cl5C 1.7524(18) . ?
C35C H35C 1.0000 . ?
C36A Cl6A 1.675(6) . ?
C36A Cl8A 1.675(6) . ?
C36A Cl7A 1.675(6) . ?
C36A H36A 1.0000 . ?
C36B Cl6B 1.675(6) . ?
C36B Cl8B 1.675(6) . ?
C36B Cl7B 1.675(6) . ?
C36B H36B 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
O2 As1 O1 C1 -98.0(2) . . . . ?
C11 As1 O1 C1 165.0(2) . . . . ?
Ru1 As1 O1 C1 7.8(2) . . . . ?
O1 As1 O2 C6 90.7(2) . . . . ?
C11 As1 O2 C6 -169.7(3) . . . . ?
Ru1 As1 O2 C6 -14.1(3) . . . . ?
C5 N1 C1 O1 -179.1(3) . . . . ?
Ru1 N1 C1 O1 2.8(4) . . . . ?
C5 N1 C1 C2 0.4(5) . . . . ?
Ru1 N1 C1 C2 -177.7(3) . . . . ?
As1 O1 C1 N1 -7.4(4) . . . . ?
As1 O1 C1 C2 173.1(3) . . . . ?
N1 C1 C2 C3 -0.2(6) . . . . ?
O1 C1 C2 C3 179.3(4) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C2 C3 C4 C5 1.1(7) . . . . ?
C1 N1 C5 C4 0.2(5) . . . . ?
Ru1 N1 C5 C4 178.2(3) . . . . ?
C3 C4 C5 N1 -0.9(6) . . . . ?
C10 N2 C6 O2 -177.5(3) . . . . ?
Ru1 N2 C6 O2 2.5(4) . . . . ?
C10 N2 C6 C7 0.9(5) . . . . ?
Ru1 N2 C6 C7 -179.2(3) . . . . ?
As1 O2 C6 N2 8.5(4) . . . . ?
As1 O2 C6 C7 -169.9(3) . . . . ?
N2 C6 C7 C8 -1.5(6) . . . . ?
O2 C6 C7 C8 176.9(4) . . . . ?
C6 C7 C8 C9 1.3(6) . . . . ?
C7 C8 C9 C10 -0.5(7) . . . . ?
C6 N2 C10 C9 -0.1(6) . . . . ?
Ru1 N2 C10 C9 180.0(3) . . . . ?
C8 C9 C10 N2 -0.1(7) . . . . ?
C16 C11 C12 C13 0.8(6) . . . . ?
As1 C11 C12 C13 178.0(3) . . . . ?
C11 C12 C13 C14 -0.9(7) . . . . ?
C12 C13 C14 C15 0.7(8) . . . . ?
C13 C14 C15 C16 -0.5(10) . . . . ?
C12 C11 C16 C15 -0.5(7) . . . . ?
As1 C11 C16 C15 -177.7(4) . . . . ?
C14 C15 C16 C11 0.4(10) . . . . ?
C23 P1 C17 C22 136.6(3) . . . . ?
C29 P1 C17 C22 32.8(3) . . . . ?
Ru1 P1 C17 C22 -97.3(2) . . . . ?
C23 P1 C17 C18 -50.3(3) . . . . ?
C29 P1 C17 C18 -154.2(3) . . . . ?
Ru1 P1 C17 C18 75.7(3) . . . . ?
C22 C17 C18 C19 -2.3(5) . . . . ?
P1 C17 C18 C19 -175.4(3) . . . . ?
C17 C18 C19 C20 1.3(6) . . . . ?
C18 C19 C20 C21 0.4(6) . . . . ?
C19 C20 C21 C22 -1.0(6) . . . . ?
C20 C21 C22 C17 0.0(5) . . . . ?
C18 C17 C22 C21 1.6(5) . . . . ?
P1 C17 C22 C21 174.8(3) . . . . ?
C17 P1 C23 C24 -7.9(3) . . . . ?
C29 P1 C23 C24 97.7(3) . . . . ?
Ru1 P1 C23 C24 -130.7(3) . . . . ?
C17 P1 C23 C28 175.3(2) . . . . ?
C29 P1 C23 C28 -79.0(3) . . . . ?
Ru1 P1 C23 C28 52.6(3) . . . . ?
C28 C23 C24 C25 -0.8(6) . . . . ?
P1 C23 C24 C25 -177.5(3) . . . . ?
C23 C24 C25 C26 -0.2(7) . . . . ?
C24 C25 C26 C27 1.3(7) . . . . ?
C25 C26 C27 C28 -1.4(6) . . . . ?
C26 C27 C28 C23 0.3(6) . . . . ?
C24 C23 C28 C27 0.8(5) . . . . ?
P1 C23 C28 C27 177.8(3) . . . . ?
C17 P1 C29 C34 -121.9(3) . . . . ?
C23 P1 C29 C34 130.0(3) . . . . ?
Ru1 P1 C29 C34 1.6(3) . . . . ?
C17 P1 C29 C30 58.4(3) . . . . ?
C23 P1 C29 C30 -49.7(3) . . . . ?
Ru1 P1 C29 C30 -178.0(3) . . . . ?
C34 C29 C30 C31 1.9(6) . . . . ?
P1 C29 C30 C31 -178.4(4) . . . . ?
C29 C30 C31 C32 -0.7(7) . . . . ?
C30 C31 C32 C33 -0.4(7) . . . . ?
C31 C32 C33 C34 0.4(6) . . . . ?
C30 C29 C34 C33 -1.9(5) . . . . ?
P1 C29 C34 C33 178.4(3) . . . . ?
C32 C33 C34 C29 0.8(5) . . . . ?
