#------------------------------------------------------------------------------
#$Date: 2025-08-20 16:06:16 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301830 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/07/23/4072338.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_4072338
loop_
_publ_author_name
'Esteruelas, Miguel A.'
'Fernández-Alvarez, Francisco J.'
'Oñate, Enrique'
_publ_section_title
;
 NH-Tautomerization of 2-Substituted Pyridines and Quinolines on Osmium
 and Ruthenium: Determining Factors and Mechanism
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6236
_journal_paper_doi               10.1021/om8007772
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C25.75 H38.5 Cl2 N3 O0.25 Os P'
_chemical_formula_weight         686.17
_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                91.582(2)
_cell_angle_beta                 99.521(2)
_cell_angle_gamma                95.268(2)
_cell_formula_units_Z            4
_cell_length_a                   9.2152(11)
_cell_length_b                   16.7244(19)
_cell_length_c                   18.191(2)
_cell_measurement_reflns_used    943
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      2
_cell_volume                     2750.7(5)
_computing_cell_refinement       'SAINT+ v. 6.02 (Bruker AXS, 1999)'
_computing_data_collection       'SMART v. 5.625 (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT+ v. 6.02 (Bruker AXS, 1999)'
_computing_molecular_graphics    'XP, SHELXTL v. 6.1 (Bruker, 2000)'
_computing_publication_material  'XCIF, SHELXTL v. 6.1 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.1689
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25797
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.86
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    4.908
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Absorption correction performed with SADABS program. This is based on the
method of Blessing: Blessing, R. H., Acta Crystallogr., Sect. A 1995, 51, 33.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.498
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.664
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         12960
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.665
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0337P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                7439
_reflns_number_total             12960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8007772_si_002.cif
_cod_data_source_block           mae210as
_cod_original_cell_volume        2750.6(6)
_cod_original_formula_sum        'C25.75 H38.50 Cl2 N3 O0.25 Os P'
_cod_database_code               4072338
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
Os1 Os 0.48165(3) 0.705061(18) 0.761350(17) 0.01722(8) Uani 1 1 d . . .
Os2 Os 0.93704(3) 0.202662(18) 0.837099(18) 0.01792(9) Uani 1 1 d . . .
Cl1 Cl 0.3248(2) 0.62773(11) 0.83348(11) 0.0254(5) Uani 1 1 d . . .
Cl2 Cl 0.6608(2) 0.79273(11) 0.71056(11) 0.0212(4) Uani 1 1 d . . .
Cl3 Cl 1.0852(2) 0.08971(11) 0.83810(11) 0.0214(4) Uani 1 1 d . . .
Cl4 Cl 0.8006(2) 0.31514(11) 0.86150(11) 0.0255(4) Uani 1 1 d . . .
P1 P 0.4283(2) 0.61773(12) 0.65672(12) 0.0204(5) Uani 1 1 d . . .
P2 P 0.9356(2) 0.22393(12) 0.71025(12) 0.0207(5) Uani 1 1 d . . .
N1 N 0.3049(6) 0.7736(4) 0.7179(3) 0.0187(14) Uani 1 1 d . . .
N2 N 0.5289(7) 0.7883(4) 0.8554(3) 0.0200(15) Uani 1 1 d . . .
N3 N 0.6598(7) 0.6454(4) 0.8130(4) 0.0238(15) Uani 1 1 d . . .
N4 N 1.1283(7) 0.2810(4) 0.8711(3) 0.0217(15) Uani 1 1 d . . .
N5 N 0.9370(6) 0.1787(4) 0.9504(4) 0.0217(15) Uani 1 1 d . . .
N6 N 0.7398(6) 0.1230(4) 0.8154(3) 0.0174(14) Uani 1 1 d . . .
C1 C 0.3223(9) 0.8374(5) 0.6818(5) 0.033(2) Uani 1 1 d . . .
H1 H 0.4198 0.8553 0.6749 0.040 Uiso 1 1 calc R . .
C2 C 0.2085(10) 0.8826(6) 0.6518(6) 0.051(3) Uani 1 1 d . . .
H2 H 0.2292 0.9290 0.6249 0.062 Uiso 1 1 calc R . .
C3 C 0.0672(10) 0.8595(5) 0.6616(6) 0.045(3) Uani 1 1 d . . .
H3 H -0.0125 0.8891 0.6418 0.055 Uiso 1 1 calc R . .
C4 C 0.0438(9) 0.7902(5) 0.7020(5) 0.036(2) Uani 1 1 d . . .
H4 H -0.0525 0.7721 0.7106 0.043 Uiso 1 1 calc R . .
C5 C 0.1633(9) 0.7491(5) 0.7289(5) 0.030(2) Uani 1 1 d . . .
H5 H 0.1475 0.7022 0.7560 0.036 Uiso 1 1 calc R . .
C6 C 0.6647(8) 0.8223(5) 0.8820(4) 0.0250(19) Uani 1 1 d . . .
H6 H 0.7433 0.8074 0.8584 0.030 Uiso 1 1 calc R . .
C7 C 0.6990(8) 0.8772(5) 0.9409(4) 0.0235(18) Uani 1 1 d . . .
H7 H 0.7982 0.8995 0.9569 0.028 Uiso 1 1 calc R . .
C8 C 0.5869(9) 0.8998(5) 0.9768(4) 0.027(2) Uani 1 1 d . . .
H8 H 0.6070 0.9381 1.0177 0.033 Uiso 1 1 calc R . .
C9 C 0.4453(9) 0.8651(5) 0.9514(4) 0.029(2) Uani 1 1 d . . .
H9 H 0.3661 0.8790 0.9751 0.034 Uiso 1 1 calc R . .
C10 C 0.4187(8) 0.8106(5) 0.8924(4) 0.0256(19) Uani 1 1 d . . .
H10 H 0.3204 0.7871 0.8761 0.031 Uiso 1 1 calc R . .
C11 C 0.6682(9) 0.6236(5) 0.8840(5) 0.028(2) Uani 1 1 d . . .
H11 H 0.5933 0.6371 0.9109 0.034 Uiso 1 1 calc R . .
C12 C 0.7814(9) 0.5822(5) 0.9197(5) 0.032(2) Uani 1 1 d . . .
H12 H 0.7833 0.5687 0.9702 0.039 Uiso 1 1 calc R . .
C13 C 0.8914(9) 0.5605(5) 0.8824(5) 0.031(2) Uani 1 1 d . . .
H13 H 0.9683 0.5307 0.9052 0.037 Uiso 1 1 calc R . .
C14 C 0.8832(9) 0.5847(4) 0.8093(5) 0.028(2) Uani 1 1 d . . .
H14 H 0.9574 0.5720 0.7816 0.033 Uiso 1 1 calc R . .
C15 C 0.7711(8) 0.6263(4) 0.7769(4) 0.0196(17) Uani 1 1 d . . .
H15 H 0.7704 0.6427 0.7273 0.023 Uiso 1 1 calc R . .
C16 C 0.2268(8) 0.6008(5) 0.6152(5) 0.0258(19) Uani 1 1 d . . .
H16 H 0.1887 0.6544 0.6204 0.031 Uiso 1 1 calc R . .
C17 C 0.1378(9) 0.5456(5) 0.6594(5) 0.037(2) Uani 1 1 d . . .
H17A H 0.0334 0.5556 0.6482 0.056 Uiso 1 1 calc R . .
H17B H 0.1743 0.5560 0.7128 0.056 Uiso 1 1 calc R . .
H17C H 0.1479 0.4896 0.6457 0.056 Uiso 1 1 calc R . .
C18 C 0.1822(9) 0.5763(5) 0.5319(5) 0.035(2) Uani 1 1 d . . .
H18A H 0.2091 0.5219 0.5230 0.053 Uiso 1 1 calc R . .
H18B H 0.2338 0.6140 0.5024 0.053 Uiso 1 1 calc R . .
H18C H 0.0752 0.5772 0.5171 0.053 Uiso 1 1 calc R . .
C19 C 0.5039(8) 0.6463(4) 0.5722(4) 0.0231(18) Uani 1 1 d . . .
H19 H 0.4572 0.6048 0.5326 0.028 Uiso 1 1 calc R . .
C20 C 0.4539(9) 0.7262(5) 0.5438(5) 0.034(2) Uani 1 1 d . . .
H20A H 0.5057 0.7704 0.5774 0.050 Uiso 1 1 calc R . .
H20B H 0.3470 0.7260 0.5422 0.050 Uiso 1 1 calc R . .
H20C H 0.4769 0.7335 0.4936 0.050 Uiso 1 1 calc R . .
C21 C 0.6714(9) 0.6456(5) 0.5752(4) 0.034(2) Uani 1 1 d . . .
H21A H 0.6977 0.6626 0.5276 0.050 Uiso 1 1 calc R . .
H21B H 0.6993 0.5912 0.5843 0.050 Uiso 1 1 calc R . .
H21C H 0.7241 0.6826 0.6156 0.050 Uiso 1 1 calc R . .
C22 C 0.4939(9) 0.5156(4) 0.6682(4) 0.0237(18) Uani 1 1 d . . .
H22 H 0.6042 0.5253 0.6762 0.028 Uiso 1 1 calc R . .
C23 C 0.4546(10) 0.4587(5) 0.6007(4) 0.034(2) Uani 1 1 d . . .
H23A H 0.5066 0.4105 0.6097 0.051 Uiso 1 1 calc R . .
H23B H 0.4839 0.4852 0.5573 0.051 Uiso 1 1 calc R . .
H23C H 0.3476 0.4436 0.5912 0.051 Uiso 1 1 calc R . .
C24 C 0.4595(9) 0.4736(5) 0.7383(4) 0.028(2) Uani 1 1 d . . .
H24A H 0.3555 0.4518 0.7301 0.043 Uiso 1 1 calc R . .
H24B H 0.4785 0.5125 0.7809 0.043 Uiso 1 1 calc R . .
H24C H 0.5226 0.4298 0.7486 0.043 Uiso 1 1 calc R . .
C25 C 0.6157(8) 0.1447(5) 0.8373(4) 0.0228(18) Uani 1 1 d . . .
H25 H 0.6171 0.1971 0.8592 0.027 Uiso 1 1 calc R . .
C26 C 0.4855(8) 0.0935(5) 0.8292(4) 0.0246(19) Uani 1 1 d . . .
H26 H 0.3999 0.1111 0.8449 0.029 Uiso 1 1 calc R . .
C27 C 0.4821(9) 0.0179(5) 0.7985(5) 0.030(2) Uani 1 1 d . . .
H27 H 0.3943 -0.0179 0.7917 0.036 Uiso 1 1 calc R . .
C28 C 0.6108(8) -0.0053(4) 0.7773(4) 0.0238(19) Uani 1 1 d . . .
H28 H 0.6124 -0.0578 0.7563 0.029 Uiso 1 1 calc R . .
C29 C 0.7354(8) 0.0480(4) 0.7868(4) 0.0213(18) Uani 1 1 d . . .
H29 H 0.8226 0.0309 0.7725 0.026 Uiso 1 1 calc R . .
C30 C 0.9095(8) 0.1021(4) 0.9720(4) 0.0205(17) Uani 1 1 d . . .
H30 H 0.8896 0.0598 0.9348 0.025 Uiso 1 1 calc R . .
C31 C 0.9091(8) 0.0830(5) 1.0454(4) 0.0239(18) Uani 1 1 d . . .
H31 H 0.8862 0.0289 1.0574 0.029 Uiso 1 1 calc R . .
C32 C 0.9419(8) 0.1423(5) 1.1007(5) 0.0263(19) Uani 1 1 d . . .
H32 H 0.9470 0.1297 1.1516 0.032 Uiso 1 1 calc R . .
C33 C 0.9674(8) 0.2212(5) 1.0808(4) 0.0248(19) Uani 1 1 d . . .
H33 H 0.9854 0.2642 1.1174 0.030 Uiso 1 1 calc R . .
C34 C 0.9658(8) 0.2355(5) 1.0062(4) 0.0260(19) Uani 1 1 d . . .
H34 H 0.9867 0.2895 0.9934 0.031 Uiso 1 1 calc R . .
C35 C 1.2492(8) 0.2560(5) 0.9129(4) 0.0259(19) Uani 1 1 d . . .
H35 H 1.2443 0.2020 0.9278 0.031 Uiso 1 1 calc R . .
C36 C 1.3794(9) 0.3042(5) 0.9353(5) 0.033(2) Uani 1 1 d . . .
H36 H 1.4617 0.2830 0.9640 0.040 Uiso 1 1 calc R . .
C37 C 1.3898(10) 0.3827(5) 0.9160(5) 0.036(2) Uani 1 1 d . . .
H37 H 1.4793 0.4165 0.9300 0.044 Uiso 1 1 calc R . .
C38 C 1.2668(9) 0.4113(5) 0.8759(4) 0.028(2) Uani 1 1 d . . .
H38 H 1.2692 0.4658 0.8622 0.034 Uiso 1 1 calc R . .
C39 C 1.1392(9) 0.3593(5) 0.8555(4) 0.0249(19) Uani 1 1 d . . .
H39 H 1.0543 0.3802 0.8290 0.030 Uiso 1 1 calc R . .
C40 C 0.7981(8) 0.2906(4) 0.6654(4) 0.0228(18) Uani 1 1 d . . .
H40 H 0.7989 0.2857 0.6106 0.027 Uiso 1 1 calc R . .
C41 C 0.6442(8) 0.2599(4) 0.6763(4) 0.0244(19) Uani 1 1 d . . .
H41A H 0.6349 0.2682 0.7288 0.037 Uiso 1 1 calc R . .
H41B H 0.6261 0.2024 0.6622 0.037 Uiso 1 1 calc R . .
H41C H 0.5716 0.2891 0.6450 0.037 Uiso 1 1 calc R . .
C42 C 0.8351(9) 0.3802(5) 0.6880(5) 0.033(2) Uani 1 1 d . . .
H42A H 0.7668 0.4117 0.6564 0.049 Uiso 1 1 calc R . .
H42B H 0.9368 0.3971 0.6816 0.049 Uiso 1 1 calc R . .
H42C H 0.8253 0.3890 0.7404 0.049 Uiso 1 1 calc R . .
C43 C 0.8825(9) 0.1337(5) 0.6453(4) 0.028(2) Uani 1 1 d . . .
H43 H 0.8039 0.1010 0.6663 0.033 Uiso 1 1 calc R . .
C44 C 0.8152(9) 0.1449(5) 0.5633(4) 0.031(2) Uani 1 1 d . . .
H44A H 0.8759 0.1870 0.5428 0.046 Uiso 1 1 calc R . .
H44B H 0.7146 0.1604 0.5607 0.046 Uiso 1 1 calc R . .
H44C H 0.8124 0.0943 0.5344 0.046 Uiso 1 1 calc R . .
C45 C 1.0065(10) 0.0781(5) 0.6433(5) 0.039(2) Uani 1 1 d . . .
H45A H 0.9665 0.0289 0.6135 0.059 Uiso 1 1 calc R . .
H45B H 1.0459 0.0642 0.6943 0.059 Uiso 1 1 calc R . .
H45C H 1.0858 0.1058 0.6210 0.059 Uiso 1 1 calc R . .
C46 C 1.1117(8) 0.2712(5) 0.6869(4) 0.0253(19) Uani 1 1 d . . .
H46 H 1.1261 0.3253 0.7134 0.030 Uiso 1 1 calc R . .
C47 C 1.1156(9) 0.2897(5) 0.6040(4) 0.035(2) Uani 1 1 d . . .
H47A H 1.2109 0.3190 0.6000 0.052 Uiso 1 1 calc R . .
H47B H 1.0355 0.3225 0.5857 0.052 Uiso 1 1 calc R . .
H47C H 1.1030 0.2392 0.5740 0.052 Uiso 1 1 calc R . .
C48 C 1.2491(8) 0.2304(5) 0.7193(5) 0.030(2) Uani 1 1 d . . .
H48A H 1.2655 0.1884 0.6838 0.044 Uiso 1 1 calc R . .
H48B H 1.2342 0.2064 0.7663 0.044 Uiso 1 1 calc R . .
H48C H 1.3354 0.2705 0.7285 0.044 Uiso 1 1 calc R . .
C49 C 0.6946(19) 0.8879(10) 0.4885(11) 0.056(6) Uiso 0.50 1 d PD A 1
H49A H 0.7337 0.8981 0.4424 0.083 Uiso 0.50 1 calc PR A 1
H49B H 0.6446 0.8333 0.4855 0.083 Uiso 0.50 1 calc PR A 1
H49C H 0.7761 0.8934 0.5310 0.083 Uiso 0.50 1 calc PR A 1
C50 C 0.5914(14) 0.9447(7) 0.4983(8) 0.085(4) Uiso 1 1 d D . .
H50 H 0.6583 0.9047 0.4985 0.102 Uiso 0.50 1 calc PR A 2
C51 C 0.5587(13) 0.9705(7) 0.5632(7) 0.076(4) Uiso 1 1 d . A .
H51 H 0.6039 0.9469 0.6070 0.092 Uiso 1 1 calc R . .
C52 C 0.4711(14) 1.0248(8) 0.5716(8) 0.083(4) Uiso 1 1 d . . .
H52 H 0.4505 1.0424 0.6185 0.099 Uiso 1 1 calc R A .
O1 O 0.7632(11) 0.4194(6) 1.0068(6) 0.022(2) Uiso 0.50 1 d PD . .
H1A H 0.689(7) 0.436(7) 0.992(6) 0.027 Uiso 0.50 1 d PD . .
H1B H 0.758(13) 0.394(7) 1.041(5) 0.027 Uiso 0.50 1 d PD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 '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'
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
N3 Os1 N1 174.5(2) . .
N3 Os1 N2 87.0(2) . .
N1 Os1 N2 87.6(2) . .
N3 Os1 P1 94.48(18) . .
N1 Os1 P1 90.98(17) . .
N2 Os1 P1 178.23(17) . .
N3 Os1 Cl1 88.30(18) . .
N1 Os1 Cl1 91.22(17) . .
N2 Os1 Cl1 85.84(17) . .
P1 Os1 Cl1 95.24(7) . .
N3 Os1 Cl2 87.30(18) . .
N1 Os1 Cl2 92.28(17) . .
N2 Os1 Cl2 84.72(17) . .
P1 Os1 Cl2 94.31(7) . .
Cl1 Os1 Cl2 169.77(7) . .
N4 Os2 N5 88.1(2) . .
N4 Os2 N6 173.5(2) . .
N5 Os2 N6 85.6(2) . .
N4 Os2 P2 93.38(17) . .
N5 Os2 P2 177.82(17) . .
N6 Os2 P2 92.94(16) . .
N4 Os2 Cl4 86.37(17) . .
N5 Os2 Cl4 85.04(17) . .
N6 Os2 Cl4 91.65(16) . .
P2 Os2 Cl4 96.65(7) . .
N4 Os2 Cl3 90.32(17) . .
N5 Os2 Cl3 84.57(17) . .
N6 Os2 Cl3 90.51(16) . .
P2 Os2 Cl3 93.82(7) . .
Cl4 Os2 Cl3 169.19(7) . .
C19 P1 C22 99.7(3) . .
C19 P1 C16 99.2(4) . .
C22 P1 C16 106.0(4) . .
C19 P1 Os1 118.7(3) . .
C22 P1 Os1 116.4(3) . .
C16 P1 Os1 114.5(3) . .
C46 P2 C40 102.3(3) . .
C46 P2 C43 105.6(4) . .
C40 P2 C43 98.9(4) . .
C46 P2 Os2 115.3(3) . .
C40 P2 Os2 116.2(3) . .
C43 P2 Os2 116.3(3) . .
C1 N1 C5 117.1(7) . .
C1 N1 Os1 123.6(5) . .
C5 N1 Os1 119.3(5) . .
C6 N2 C10 115.6(7) . .
C6 N2 Os1 122.9(5) . .
C10 N2 Os1 121.5(5) . .
C11 N3 C15 116.6(6) . .
C11 N3 Os1 120.9(5) . .
C15 N3 Os1 122.5(5) . .
C39 N4 C35 115.2(7) . .
C39 N4 Os2 123.5(5) . .
C35 N4 Os2 121.3(5) . .
C34 N5 C30 115.1(7) . .
C34 N5 Os2 124.0(5) . .
C30 N5 Os2 120.8(5) . .
C29 N6 C25 117.1(6) . .
C29 N6 Os2 122.8(5) . .
C25 N6 Os2 119.7(5) . .
N1 C1 C2 124.8(8) . .
N1 C1 H1 117.6 . .
C2 C1 H1 117.6 . .
C3 C2 C1 119.3(9) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
C2 C3 C4 117.6(8) . .
C2 C3 H3 121.2 . .
C4 C3 H3 121.2 . .
C5 C4 C3 118.8(8) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
N1 C5 C4 122.4(8) . .
N1 C5 H5 118.8 . .
C4 C5 H5 118.8 . .
N2 C6 C7 124.7(7) . .
N2 C6 H6 117.7 . .
C7 C6 H6 117.7 . .
C6 C7 C8 119.0(8) . .
C6 C7 H7 120.5 . .
C8 C7 H7 120.5 . .
C9 C8 C7 117.9(8) . .
C9 C8 H8 121.0 . .
C7 C8 H8 121.0 . .
C10 C9 C8 120.1(7) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C9 C10 N2 122.6(7) . .
C9 C10 H10 118.7 . .
N2 C10 H10 118.7 . .
N3 C11 C12 122.9(8) . .
N3 C11 H11 118.5 . .
C12 C11 H11 118.5 . .
C13 C12 C11 120.4(8) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C14 116.2(7) . .
C12 C13 H13 121.9 . .
C14 C13 H13 121.9 . .
C15 C14 C13 121.3(7) . .
C15 C14 H14 119.3 . .
C13 C14 H14 119.3 . .
C14 C15 N3 122.5(7) . .
C14 C15 H15 118.8 . .
N3 C15 H15 118.8 . .
C17 C16 C18 108.7(7) . .
C17 C16 P1 113.4(6) . .
C18 C16 P1 119.2(5) . .
C17 C16 H16 104.7 . .
C18 C16 H16 104.7 . .
P1 C16 H16 104.7 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C21 110.2(6) . .
C20 C19 P1 111.9(5) . .
C21 C19 P1 117.4(5) . .
C20 C19 H19 105.5 . .
C21 C19 H19 105.5 . .
P1 C19 H19 105.5 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C24 110.5(6) . .
C23 C22 P1 115.8(5) . .
C24 C22 P1 115.0(5) . .
C23 C22 H22 104.7 . .
C24 C22 H22 104.7 . .
P1 C22 H22 104.7 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N6 C25 C26 122.7(7) . .
N6 C25 H25 118.6 . .
C26 C25 H25 118.6 . .
C27 C26 C25 119.3(7) . .
C27 C26 H26 120.3 . .
C25 C26 H26 120.3 . .
C26 C27 C28 118.2(7) . .
C26 C27 H27 120.9 . .
C28 C27 H27 120.9 . .
C29 C28 C27 119.6(7) . .
C29 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
N6 C29 C28 123.0(7) . .
N6 C29 H29 118.5 . .
C28 C29 H29 118.5 . .
N5 C30 C31 123.3(7) . .
N5 C30 H30 118.4 . .
C31 C30 H30 118.4 . .
C32 C31 C30 119.8(7) . .
C32 C31 H31 120.1 . .
C30 C31 H31 120.1 . .
C31 C32 C33 118.6(8) . .
C31 C32 H32 120.7 . .
C33 C32 H32 120.7 . .
C34 C33 C32 118.1(8) . .
C34 C33 H33 120.9 . .
C32 C33 H33 120.9 . .
N5 C34 C33 125.0(7) . .
N5 C34 H34 117.5 . .
C33 C34 H34 117.5 . .
N4 C35 C36 123.8(8) . .
N4 C35 H35 118.1 . .
C36 C35 H35 118.1 . .
C37 C36 C35 119.8(8) . .
C37 C36 H36 120.1 . .
C35 C36 H36 120.1 . .
C36 C37 C38 118.1(8) . .
C36 C37 H37 120.9 . .
C38 C37 H37 120.9 . .
C37 C38 C39 118.9(8) . .
C37 C38 H38 120.6 . .
C39 C38 H38 120.6 . .
N4 C39 C38 124.0(8) . .
N4 C39 H39 118.0 . .
C38 C39 H39 118.0 . .
C41 C40 C42 112.3(6) . .
C41 C40 P2 110.3(5) . .
C42 C40 P2 114.7(5) . .
C41 C40 H40 106.3 . .
C42 C40 H40 106.3 . .
P2 C40 H40 106.3 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 C45 106.2(7) . .
C44 C43 P2 119.3(5) . .
C45 C43 P2 114.4(6) . .
C44 C43 H43 105.2 . .
C45 C43 H43 105.2 . .
P2 C43 H43 105.2 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C48 C46 C47 109.8(6) . .
C48 C46 P2 114.6(5) . .
C47 C46 P2 117.7(6) . .
C48 C46 H46 104.4 . .
C47 C46 H46 104.4 . .
P2 C46 H46 104.4 . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C46 C48 H48A 109.5 . .
C46 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C46 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C50 C49 H49A 109.5 . .
C50 C49 H49B 109.5 . .
C50 C49 H49C 109.5 . .
C51 C50 C49 126.4(16) . .
C51 C50 C52 122.2(12) . 2_676
C49 C50 C52 111.4(15) . 2_676
C51 C50 H50 118.9 . .
C49 C50 H50 7.9 . .
C52 C50 H50 118.9 2_676 .
C52 C51 C50 125.8(13) . .
C52 C51 H51 117.1 . .
C50 C51 H51 117.1 . .
C51 C52 C50 112.0(13) . 2_676
C51 C52 H52 124.0 . .
C50 C52 H52 124.0 2_676 .
H1A O1 H1B 112(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Os1 N3 2.101(6) .
Os1 N1 2.135(6) .
Os1 N2 2.136(6) .
Os1 P1 2.324(2) .
Os1 Cl1 2.4207(19) .
Os1 Cl2 2.4214(18) .
Os2 N4 2.092(6) .
Os2 N5 2.111(6) .
Os2 N6 2.127(6) .
Os2 P2 2.342(2) .
Os2 Cl4 2.4266(18) .
Os2 Cl3 2.4293(18) .
P1 C19 1.847(8) .
P1 C22 1.869(7) .
P1 C16 1.878(8) .
P2 C46 1.858(8) .
P2 C40 1.866(7) .
P2 C43 1.867(8) .
N1 C1 1.281(9) .
N1 C5 1.379(9) .
N2 C6 1.334(9) .
N2 C10 1.380(9) .
N3 C11 1.344(9) .
N3 C15 1.362(9) .
N4 C39 1.345(9) .
N4 C35 1.348(9) .
N5 C34 1.346(9) .
N5 C30 1.364(9) .
N6 C29 1.340(9) .
N6 C25 1.348(8) .
C1 C2 1.395(11) .
C1 H1 0.9500 .
C2 C3 1.366(11) .
C2 H2 0.9500 .
C3 C4 1.409(11) .
C3 H3 0.9500 .
C4 C5 1.380(11) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.368(10) .
C6 H6 0.9500 .
C7 C8 1.385(10) .
C7 H7 0.9500 .
C8 C9 1.379(10) .
C8 H8 0.9500 .
C9 C10 1.364(10) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.387(10) .
C11 H11 0.9500 .
C12 C13 1.379(10) .
C12 H12 0.9500 .
C13 C14 1.392(11) .
C13 H13 0.9500 .
C14 C15 1.361(10) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.514(10) .
C16 C18 1.538(11) .
C16 H16 1.0000 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.529(10) .
C19 C21 1.536(10) .
C19 H19 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.507(10) .
C22 C24 1.536(10) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.393(10) .
C25 H25 0.9500 .
C26 C27 1.363(10) .
C26 H26 0.9500 .
C27 C28 1.390(10) .
C27 H27 0.9500 .
C28 C29 1.371(9) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C31 1.381(10) .
C30 H30 0.9500 .
C31 C32 1.370(10) .
C31 H31 0.9500 .
C32 C33 1.387(10) .
C32 H32 0.9500 .
C33 C34 1.381(10) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.378(10) .
C35 H35 0.9500 .
C36 C37 1.367(11) .
C36 H36 0.9500 .
C37 C38 1.375(11) .
C37 H37 0.9500 .
C38 C39 1.389(10) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C41 1.511(9) .
C40 C42 1.534(10) .
C40 H40 1.0000 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.540(10) .
C43 C45 1.543(10) .
C43 H43 1.0000 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C48 1.533(10) .
C46 C47 1.552(10) .
C46 H46 1.0000 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.432(9) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 C51 1.335(15) .
C50 C52 1.434(15) 2_676
C50 H50 0.9500 .
C51 C52 1.290(14) .
C51 H51 0.9500 .
C52 C50 1.434(15) 2_676
C52 H52 0.9500 .
O1 H1A 0.768(10) .
O1 H1B 0.770(10) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139103575
