#------------------------------------------------------------------------------
#$Date: 2023-08-05 11:40:04 +0300 (Sat, 05 Aug 2023) $
#$Revision: 285463 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/18/7131891.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_7131891
loop_
_publ_author_name
'Ayson, Patricia Rose H.'
'Brown, Seth N.'
_publ_section_title
;
 Slip to π Ru: structural distortions due to metal-iminoxolene
 π bonding.
;
_journal_issue                   63
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9618
_journal_page_last               9621
_journal_paper_doi               10.1039/d3cc02943c
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C52 H74 Cl2 N2 O2 Os'
_chemical_formula_sum            'C52 H74 Cl2 N2 O2 Os'
_chemical_formula_weight         1020.23
_chemical_name_common            cis-alpha-(Diso)2OsCl2
_chemical_name_systematic
; 
 cis-alpha-Dichlorobis(N-(2,6-diisopropylphenyl)-4,6-di-tert-butyl-
1,2-benzoiminoxolene)osmium 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-06-15 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.0871(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7953(9)
_cell_length_b                   12.0376(5)
_cell_length_c                   22.1480(10)
_cell_measurement_reflns_used    9459
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      45.76
_cell_measurement_theta_min      2.50
_cell_volume                     5007.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            514155
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         47.348
_diffrn_reflns_theta_min         2.009
_exptl_absorpt_coefficient_mu    2.692
_exptl_absorpt_correction_T_max  0.6271
_exptl_absorpt_correction_T_min  0.4767
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_recrystallization_method
;
Crystals were formed by vapor diffusion of acetonitrile into
a solution of the compound dissolved in benzene.
;
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.266
_exptl_transmission_factor_max   0.6271
_exptl_transmission_factor_min   0.4767
_refine_diff_density_max         2.359
_refine_diff_density_min         -2.071
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     828
_refine_ls_number_reflns         46238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0129P)²+2.1269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0507
_reflns_Friedel_coverage         0.000
_reflns_number_gt                39851
_reflns_number_total             46238
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02943c2.cif
_cod_data_source_block           diso2oscl2
_cod_depositor_comments
'Adding full bibliography for 7131884--7131891.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7131891
_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   0.511
_shelx_estimated_absorpt_t_max   0.535
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
Os Os 0.74691(2) -0.07227(2) 0.46589(2) 0.01010(1) Uani 1 1 d . . . . .
Cl1 Cl 0.65757(2) -0.14936(2) 0.40442(2) 0.01677(3) Uani 1 1 d . . . . .
Cl2 Cl 0.82963(2) -0.19574(2) 0.42930(2) 0.01817(3) Uani 1 1 d . . . . .
O1 O 0.82123(4) 0.01877(5) 0.51028(3) 0.01682(10) Uani 1 1 d . . . . .
N1 N 0.76506(3) 0.04998(6) 0.40645(3) 0.01145(9) Uani 1 1 d . . . . .
N2 N 0.73019(3) -0.16873(5) 0.53791(3) 0.01087(9) Uani 1 1 d . . . . .
O2 O 0.67558(4) 0.01778(5) 0.51048(3) 0.01628(10) Uani 1 1 d . . . . .
C11 C 0.83585(4) 0.11541(6) 0.48711(4) 0.01237(10) Uani 1 1 d . . . . .
C12 C 0.80591(4) 0.13514(6) 0.42781(3) 0.01213(10) Uani 1 1 d . . . . .
C13 C 0.81861(5) 0.23635(7) 0.39762(4) 0.01555(12) Uani 1 1 d . . . . .
C14 C 0.85803(5) 0.31771(7) 0.42653(4) 0.01574(12) Uani 1 1 d . . . . .
C15 C 0.88688(5) 0.29597(7) 0.48592(4) 0.01606(12) Uani 1 1 d . . . . .
C16 C 0.87794(4) 0.19800(7) 0.51727(4) 0.01420(11) Uani 1 1 d . . . . .
C17 C 0.91146(5) 0.17653(8) 0.58028(4) 0.01822(14) Uani 1 1 d . . . . .
C18 C 0.86672(6) 0.43102(8) 0.39622(5) 0.02033(15) Uani 1 1 d . . . . .
C21 C 0.66252(4) -0.01587(6) 0.56502(3) 0.01195(10) Uani 1 1 d . . . . .
C22 C 0.69130(4) -0.12187(6) 0.58153(3) 0.01187(10) Uani 1 1 d . . . . .
C23 C 0.68005(5) -0.16751(7) 0.63915(4) 0.01555(12) Uani 1 1 d . . . . .
C24 C 0.64320(5) -0.10787(8) 0.68050(4) 0.01625(12) Uani 1 1 d . . . . .
C25 C 0.61583(5) -0.00172(8) 0.66315(4) 0.01632(12) Uani 1 1 d . . . . .
C26 C 0.62309(4) 0.04638(7) 0.60694(4) 0.01402(11) Uani 1 1 d . . . . .
C27 C 0.59085(5) 0.15896(7) 0.58958(5) 0.01815(14) Uani 1 1 d . . . . .
C28 C 0.63575(5) -0.15509(10) 0.74423(4) 0.02096(16) Uani 1 1 d . . . . .
C31 C 0.73911(4) 0.05789(7) 0.34414(4) 0.01381(11) Uani 1 1 d . . . . .
C32 C 0.67020(5) 0.09838(8) 0.33088(4) 0.01710(13) Uani 1 1 d . . . . .
C33 C 0.64744(6) 0.10281(11) 0.27026(5) 0.02493(18) Uani 1 1 d . . . . .
C34 C 0.69114(7) 0.06918(12) 0.22462(5) 0.0294(2) Uani 1 1 d . . . . .
C35 C 0.75934(7) 0.03219(11) 0.23891(4) 0.02542(19) Uani 1 1 d . . . . .
C36 C 0.78541(5) 0.02662(8) 0.29877(4) 0.01747(13) Uani 1 1 d . . . . .
C37 C 0.62230(5) 0.14035(8) 0.37957(5) 0.01928(14) Uani 1 1 d . . . . .
C38 C 0.86227(5) -0.00841(9) 0.31118(4) 0.01949(14) Uani 1 1 d . . . . .
C41 C 0.75485(4) -0.28090(6) 0.55022(4) 0.01240(10) Uani 1 1 d . . . . .
C42 C 0.82416(4) -0.29865(7) 0.57433(4) 0.01447(11) Uani 1 1 d . . . . .
C43 C 0.84385(5) -0.40759(8) 0.58869(5) 0.01869(14) Uani 1 1 d . . . . .
C44 C 0.79691(6) -0.49538(8) 0.57927(5) 0.02027(15) Uani 1 1 d . . . . .
C45 C 0.72905(5) -0.47540(7) 0.55534(5) 0.01877(14) Uani 1 1 d . . . . .
C46 C 0.70612(4) -0.36797(7) 0.54075(4) 0.01450(11) Uani 1 1 d . . . . .
C47 C 0.87567(4) -0.20377(8) 0.58706(4) 0.01671(13) Uani 1 1 d . . . . .
C48 C 0.63003(5) -0.35193(7) 0.51647(4) 0.01731(13) Uani 1 1 d . . . . .
C171 C 0.95451(7) 0.27644(10) 0.60382(6) 0.0266(2) Uani 1 1 d . . . . .
C172 C 0.85330(6) 0.15161(11) 0.62539(5) 0.02566(19) Uani 1 1 d . . . . .
C173 C 0.96327(6) 0.07815(9) 0.57639(6) 0.02413(18) Uani 1 1 d . . . . .
C181 C 0.89158(11) 0.41680(11) 0.33170(7) 0.0382(3) Uani 1 1 d . . . . .
C182 C 0.92002(7) 0.50601(10) 0.43066(7) 0.0308(2) Uani 1 1 d . . . . .
C183 C 0.79437(7) 0.49008(10) 0.39543(7) 0.0298(2) Uani 1 1 d . . . . .
C271 C 0.64957(7) 0.23937(9) 0.57082(7) 0.0287(2) Uani 1 1 d . . . . .
C272 C 0.55250(7) 0.21197(10) 0.64223(6) 0.0271(2) Uani 1 1 d . . . . .
C273 C 0.53651(6) 0.14334(9) 0.53667(5) 0.02299(17) Uani 1 1 d . . . . .
C281 C 0.71071(7) -0.16524(16) 0.77382(5) 0.0350(3) Uani 1 1 d . . . . .
C282 C 0.59018(9) -0.08178(14) 0.78384(5) 0.0345(3) Uani 1 1 d . . . . .
C283 C 0.60173(7) -0.27084(11) 0.74103(5) 0.0277(2) Uani 1 1 d . . . . .
C371 C 0.62483(8) 0.26694(12) 0.38418(10) 0.0399(3) Uani 1 1 d . . . . .
C372 C 0.54555(6) 0.10166(12) 0.36907(6) 0.0268(2) Uani 1 1 d . . . . .
C381 C 0.87811(8) -0.12056(11) 0.28238(6) 0.0293(2) Uani 1 1 d . . . . .
C382 C 0.91343(7) 0.08009(12) 0.28805(7) 0.0304(2) Uani 1 1 d . . . . .
C471 C 0.87547(8) -0.16824(12) 0.65334(6) 0.0313(2) Uani 1 1 d . . . . .
C472 C 0.95090(6) -0.23250(11) 0.56862(8) 0.0322(3) Uani 1 1 d . . . . .
C481 C 0.57643(6) -0.38452(11) 0.56390(6) 0.02631(19) Uani 1 1 d . . . . .
C482 C 0.61621(7) -0.41804(10) 0.45829(5) 0.02568(19) Uani 1 1 d . . . . .
H47 H 0.8610(8) -0.1431(13) 0.5644(7) 0.016(3) Uiso 1 1 d . . . . .
H48 H 0.6218(8) -0.2769(13) 0.5071(7) 0.014(3) Uiso 1 1 d . . . . .
H13 H 0.7989(9) 0.2463(14) 0.3584(7) 0.019(4) Uiso 1 1 d . . . . .
H35 H 0.7898(10) 0.0113(15) 0.2080(8) 0.026(4) Uiso 1 1 d . . . . .
H37D H 0.5170(10) 0.1245(16) 0.4029(8) 0.029(4) Uiso 1 1 d . . . . .
H44 H 0.8114(10) -0.5676(15) 0.5910(8) 0.027(4) Uiso 1 1 d . . . . .
H47B H 0.8299(12) -0.1497(19) 0.6664(10) 0.043(6) Uiso 1 1 d . . . . .
H27H H 0.5561(10) 0.1120(16) 0.5024(8) 0.028(4) Uiso 1 1 d . . . . .
H38 H 0.8714(9) -0.0169(14) 0.3541(8) 0.021(4) Uiso 1 1 d . . . . .
H43 H 0.8905(10) -0.4211(15) 0.6058(9) 0.027(4) Uiso 1 1 d . . . . .
H18A H 0.8560(11) 0.3793(18) 0.3067(9) 0.038(5) Uiso 1 1 d . . . . .
H45 H 0.6974(9) -0.5357(15) 0.5495(8) 0.025(4) Uiso 1 1 d . . . . .
H25 H 0.5927(9) 0.0378(15) 0.6916(8) 0.021(4) Uiso 1 1 d . . . . .
H15 H 0.9140(9) 0.3530(14) 0.5052(7) 0.021(4) Uiso 1 1 d . . . . .
H37 H 0.6380(9) 0.1091(14) 0.4173(8) 0.020(4) Uiso 1 1 d . . . . .
H27A H 0.6772(10) 0.2161(16) 0.5373(8) 0.028(4) Uiso 1 1 d . . . . .
H48F H 0.5690(11) -0.4023(17) 0.4426(9) 0.033(5) Uiso 1 1 d . . . . .
H23 H 0.6989(9) -0.2359(14) 0.6478(7) 0.019(4) Uiso 1 1 d . . . . .
H17C H 0.9935(10) 0.2938(16) 0.5781(9) 0.032(5) Uiso 1 1 d . . . . .
H38A H 0.8469(12) -0.1791(19) 0.2963(10) 0.044(6) Uiso 1 1 d . . . . .
H38E H 0.9615(11) 0.0585(17) 0.2952(9) 0.037(5) Uiso 1 1 d . . . . .
H28H H 0.5989(10) -0.3025(17) 0.7795(9) 0.035(5) Uiso 1 1 d . . . . .
H27G H 0.4982(11) 0.0984(18) 0.5467(10) 0.038(5) Uiso 1 1 d . . . . .
H28G H 0.6303(11) -0.3217(18) 0.7193(9) 0.040(5) Uiso 1 1 d . . . . .
H17I H 1.0016(10) 0.0961(16) 0.5514(9) 0.029(4) Uiso 1 1 d . . . . .
H37A H 0.6716(14) 0.291(2) 0.3939(12) 0.062(7) Uiso 1 1 d . . . . .
H48E H 0.6500(11) -0.4005(17) 0.4286(9) 0.036(5) Uiso 1 1 d . . . . .
H17H H 0.9407(10) 0.0126(16) 0.5610(8) 0.031(5) Uiso 1 1 d . . . . .
H48A H 0.5834(10) -0.3418(17) 0.5994(9) 0.035(5) Uiso 1 1 d . . . . .
H27D H 0.5849(10) 0.2241(17) 0.6763(9) 0.035(5) Uiso 1 1 d . . . . .
H28B H 0.7086(10) -0.1918(17) 0.8142(9) 0.036(5) Uiso 1 1 d . . . . .
H28A H 0.7378(12) -0.216(2) 0.7524(10) 0.048(6) Uiso 1 1 d . . . . .
H47D H 0.9809(10) -0.1682(17) 0.5719(9) 0.032(5) Uiso 1 1 d . . . . .
H47A H 0.9060(10) -0.1069(17) 0.6618(9) 0.031(5) Uiso 1 1 d . . . . .
H17G H 0.9840(11) 0.0586(16) 0.6155(9) 0.034(5) Uiso 1 1 d . . . . .
H17B H 0.9268(11) 0.3420(18) 0.6065(9) 0.039(5) Uiso 1 1 d . . . . .
H17A H 0.9765(10) 0.2579(16) 0.6442(9) 0.033(5) Uiso 1 1 d . . . . .
H38D H 0.9067(11) 0.0887(17) 0.2469(10) 0.036(5) Uiso 1 1 d . . . . .
H28D H 0.6116(11) -0.0127(18) 0.7901(9) 0.036(5) Uiso 1 1 d . . . . .
H48D H 0.6207(10) -0.4968(17) 0.4653(9) 0.033(5) Uiso 1 1 d . . . . .
H17F H 0.8233(11) 0.2118(19) 0.6295(9) 0.041(5) Uiso 1 1 d . . . . .
H33 H 0.6026(11) 0.1278(17) 0.2602(9) 0.035(5) Uiso 1 1 d . . . . .
H18I H 0.7774(11) 0.4974(17) 0.4349(9) 0.036(5) Uiso 1 1 d . . . . .
H27F H 0.5331(11) 0.2837(17) 0.6281(9) 0.036(5) Uiso 1 1 d . . . . .
H27E H 0.5134(10) 0.1711(16) 0.6543(9) 0.032(5) Uiso 1 1 d . . . . .
H27I H 0.5175(10) 0.2128(17) 0.5222(9) 0.032(5) Uiso 1 1 d . . . . .
H18F H 0.9667(11) 0.4735(18) 0.4322(9) 0.038(5) Uiso 1 1 d . . . . .
H17E H 0.8243(11) 0.0888(17) 0.6137(10) 0.037(5) Uiso 1 1 d . . . . .
H18E H 0.9051(12) 0.5235(19) 0.4742(10) 0.044(6) Uiso 1 1 d . . . . .
H37C H 0.5934(12) 0.296(2) 0.4139(10) 0.050(6) Uiso 1 1 d . . . . .
H38F H 0.9076(11) 0.1518(19) 0.3058(10) 0.043(6) Uiso 1 1 d . . . . .
H18H H 0.7569(12) 0.4481(18) 0.3693(10) 0.045(6) Uiso 1 1 d . . . . .
H17D H 0.8757(10) 0.1383(17) 0.6646(9) 0.032(5) Uiso 1 1 d . . . . .
H18D H 0.9238(12) 0.5733(18) 0.4070(10) 0.044(6) Uiso 1 1 d . . . . .
H37F H 0.5438(12) 0.021(2) 0.3650(11) 0.051(6) Uiso 1 1 d . . . . .
H34 H 0.6749(12) 0.0736(17) 0.1836(10) 0.045(6) Uiso 1 1 d . . . . .
H28F H 0.5422(12) -0.0690(17) 0.7652(10) 0.039(5) Uiso 1 1 d . . . . .
H27B H 0.6294(11) 0.3131(17) 0.5611(9) 0.035(5) Uiso 1 1 d . . . . .
H37E H 0.5259(10) 0.1363(17) 0.3334(9) 0.035(5) Uiso 1 1 d . . . . .
H38C H 0.8730(11) -0.1173(18) 0.2380(10) 0.041(5) Uiso 1 1 d . . . . .
H28C H 0.7343(12) -0.0958(18) 0.7740(10) 0.040(5) Uiso 1 1 d . . . . .
H28E H 0.5859(11) -0.1158(18) 0.8237(10) 0.041(5) Uiso 1 1 d . . . . .
H47F H 0.9723(12) -0.292(2) 0.5940(10) 0.049(6) Uiso 1 1 d . . . . .
H27C H 0.6819(11) 0.2485(17) 0.6032(9) 0.034(5) Uiso 1 1 d . . . . .
H37B H 0.6096(11) 0.2960(18) 0.3469(10) 0.041(6) Uiso 1 1 d . . . . .
H48C H 0.5308(11) -0.3758(18) 0.5486(9) 0.039(5) Uiso 1 1 d . . . . .
H38B H 0.9269(11) -0.1434(18) 0.2924(9) 0.039(5) Uiso 1 1 d . . . . .
H18G H 0.8056(13) 0.558(2) 0.3800(11) 0.054(7) Uiso 1 1 d . . . . .
H48B H 0.5824(11) -0.4625(18) 0.5758(9) 0.037(5) Uiso 1 1 d . . . . .
H18C H 0.9383(13) 0.377(2) 0.3305(11) 0.053(6) Uiso 1 1 d . . . . .
H28I H 0.5546(11) -0.2686(17) 0.7229(9) 0.038(5) Uiso 1 1 d . . . . .
H18B H 0.8949(12) 0.489(2) 0.3114(10) 0.050(6) Uiso 1 1 d . . . . .
H47C H 0.8894(12) -0.222(2) 0.6771(11) 0.048(6) Uiso 1 1 d . . . . .
H47E H 0.9490(12) -0.2564(19) 0.5247(10) 0.048(6) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O1 Os N2 93.04(3) . . ?
O1 Os O2 85.96(3) . . ?
N2 Os O2 78.18(3) . . ?
O1 Os N1 77.84(3) . . ?
N2 Os N1 168.09(3) . . ?
O2 Os N1 93.39(3) . . ?
O1 Os Cl1 169.831(19) . . ?
N2 Os Cl1 95.98(2) . . ?
O2 Os Cl1 91.30(2) . . ?
N1 Os Cl1 92.57(2) . . ?
O1 Os Cl2 93.30(2) . . ?
N2 Os Cl2 91.912(19) . . ?
O2 Os Cl2 169.997(19) . . ?
N1 Os Cl2 96.21(2) . . ?
Cl1 Os Cl2 91.073(9) . . ?
C11 O1 Os 116.59(5) . . ?
C12 N1 C31 116.68(6) . . ?
C12 N1 Os 115.60(5) . . ?
C31 N1 Os 127.72(5) . . ?
C22 N2 C41 115.50(6) . . ?
C22 N2 Os 115.45(5) . . ?
C41 N2 Os 129.04(5) . . ?
C21 O2 Os 116.00(5) . . ?
O1 C11 C16 124.07(7) . . ?
O1 C11 C12 115.34(7) . . ?
C16 C11 C12 120.60(7) . . ?
N1 C12 C13 126.13(7) . . ?
N1 C12 C11 113.20(7) . . ?
C13 C12 C11 120.66(7) . . ?
C14 C13 C12 119.45(8) . . ?
C14 C13 H13 121.9(10) . . ?
C12 C13 H13 118.6(10) . . ?
C13 C14 C15 118.64(7) . . ?
C13 C14 C18 119.69(8) . . ?
C15 C14 C18 121.59(8) . . ?
C16 C15 C14 124.75(8) . . ?
C16 C15 H15 117.8(10) . . ?
C14 C15 H15 117.5(10) . . ?
C15 C16 C11 115.87(7) . . ?
C15 C16 C17 123.24(7) . . ?
C11 C16 C17 120.88(7) . . ?
C171 C17 C16 111.87(8) . . ?
C171 C17 C172 108.15(9) . . ?
C16 C17 C172 110.26(8) . . ?
C171 C17 C173 107.24(8) . . ?
C16 C17 C173 108.62(8) . . ?
C172 C17 C173 110.67(9) . . ?
C181 C18 C182 108.36(11) . . ?
C181 C18 C14 110.55(9) . . ?
C182 C18 C14 112.63(9) . . ?
C181 C18 C183 110.01(11) . . ?
C182 C18 C183 107.22(10) . . ?
C14 C18 C183 108.01(8) . . ?
O2 C21 C26 124.09(7) . . ?
O2 C21 C22 115.57(7) . . ?
C26 C21 C22 120.34(7) . . ?
N2 C22 C23 125.77(7) . . ?
N2 C22 C21 113.48(7) . . ?
C23 C22 C21 120.73(7) . . ?
C24 C23 C22 119.72(8) . . ?
C24 C23 H23 122.2(10) . . ?
C22 C23 H23 118.1(10) . . ?
C23 C24 C25 118.39(8) . . ?
C23 C24 C28 119.09(9) . . ?
C25 C24 C28 122.46(8) . . ?
C26 C25 C24 124.83(8) . . ?
C26 C25 H25 117.9(11) . . ?
C24 C25 H25 117.2(11) . . ?
C25 C26 C21 115.94(8) . . ?
C25 C26 C27 123.10(8) . . ?
C21 C26 C27 120.95(7) . . ?
C26 C27 C272 111.78(9) . . ?
C26 C27 C271 110.16(8) . . ?
C272 C27 C271 107.81(9) . . ?
C26 C27 C273 109.24(8) . . ?
C272 C27 C273 108.25(9) . . ?
C271 C27 C273 109.55(10) . . ?
C282 C28 C24 112.73(10) . . ?
C282 C28 C283 108.04(10) . . ?
C24 C28 C283 110.27(8) . . ?
C282 C28 C281 108.98(11) . . ?
C24 C28 C281 108.00(8) . . ?
C283 C28 C281 108.76(11) . . ?
C36 C31 C32 122.28(8) . . ?
C36 C31 N1 117.89(7) . . ?
C32 C31 N1 119.82(8) . . ?
C33 C32 C31 117.54(9) . . ?
C33 C32 C37 120.17(9) . . ?
C31 C32 C37 122.26(8) . . ?
C34 C33 C32 121.45(10) . . ?
C34 C33 H33 118.9(12) . . ?
C32 C33 H33 119.7(12) . . ?
C35 C34 C33 119.75(9) . . ?
C35 C34 H34 120.0(14) . . ?
C33 C34 H34 120.2(14) . . ?
C34 C35 C36 121.49(10) . . ?
C34 C35 H35 120.1(11) . . ?
C36 C35 H35 118.4(11) . . ?
C35 C36 C31 117.44(9) . . ?
C35 C36 C38 118.85(9) . . ?
C31 C36 C38 123.67(8) . . ?
C32 C37 C372 111.87(9) . . ?
C32 C37 C371 111.22(10) . . ?
C372 C37 C371 109.98(10) . . ?
C32 C37 H37 108.6(10) . . ?
C372 C37 H37 105.9(10) . . ?
C371 C37 H37 109.1(10) . . ?
C36 C38 C381 111.60(9) . . ?
C36 C38 C382 110.47(9) . . ?
C381 C38 C382 109.88(10) . . ?
C36 C38 H38 110.0(10) . . ?
C381 C38 H38 106.7(10) . . ?
C382 C38 H38 108.1(10) . . ?
C46 C41 C42 122.29(7) . . ?
C46 C41 N2 117.71(7) . . ?
C42 C41 N2 119.88(7) . . ?
C43 C42 C41 117.61(8) . . ?
C43 C42 C47 120.18(8) . . ?
C41 C42 C47 122.17(7) . . ?
C44 C43 C42 121.28(9) . . ?
C44 C43 H43 119.9(11) . . ?
C42 C43 H43 118.8(11) . . ?
C45 C44 C43 119.81(8) . . ?
C45 C44 H44 121.1(11) . . ?
C43 C44 H44 119.0(11) . . ?
C44 C45 C46 121.43(9) . . ?
C44 C45 H45 119.1(11) . . ?
C46 C45 H45 119.5(11) . . ?
C45 C46 C41 117.56(8) . . ?
C45 C46 C48 118.50(8) . . ?
C41 C46 C48 123.93(7) . . ?
C42 C47 C472 111.78(9) . . ?
C42 C47 C471 111.41(8) . . ?
C472 C47 C471 110.80(10) . . ?
C42 C47 H47 108.5(10) . . ?
C472 C47 H47 107.2(10) . . ?
C471 C47 H47 106.9(10) . . ?
C46 C48 C482 111.13(8) . . ?
C46 C48 C481 110.98(8) . . ?
C482 C48 C481 110.41(9) . . ?
C46 C48 H48 110.2(9) . . ?
C482 C48 H48 107.0(9) . . ?
C481 C48 H48 106.9(9) . . ?
C17 C171 H17C 111.8(12) . . ?
C17 C171 H17B 113.0(13) . . ?
H17C C171 H17B 106.7(17) . . ?
C17 C171 H17A 109.1(11) . . ?
H17C C171 H17A 106.1(16) . . ?
H17B C171 H17A 109.9(16) . . ?
C17 C172 H17F 111.2(13) . . ?
C17 C172 H17E 112.8(13) . . ?
H17F C172 H17E 107.6(18) . . ?
C17 C172 H17D 108.7(11) . . ?
H17F C172 H17D 106.7(17) . . ?
H17E C172 H17D 109.6(17) . . ?
C17 C173 H17I 110.7(12) . . ?
C17 C173 H17H 112.5(12) . . ?
H17I C173 H17H 108.5(16) . . ?
C17 C173 H17G 111.9(12) . . ?
H17I C173 H17G 106.7(16) . . ?
H17H C173 H17G 106.2(16) . . ?
C18 C181 H18A 111.1(12) . . ?
C18 C181 H18C 112.2(14) . . ?
H18A C181 H18C 110.7(18) . . ?
C18 C181 H18B 110.9(13) . . ?
H18A C181 H18B 101.8(18) . . ?
H18C C181 H18B 109.7(19) . . ?
C18 C182 H18F 111.0(13) . . ?
C18 C182 H18E 112.9(12) . . ?
H18F C182 H18E 109.1(17) . . ?
C18 C182 H18D 106.5(14) . . ?
H18F C182 H18D 105.9(18) . . ?
H18E C182 H18D 111.2(18) . . ?
C18 C183 H18I 111.2(12) . . ?
C18 C183 H18H 111.6(13) . . ?
H18I C183 H18H 108.5(17) . . ?
C18 C183 H18G 101.6(16) . . ?
H18I C183 H18G 111(2) . . ?
H18H C183 H18G 113(2) . . ?
C27 C271 H27A 116.0(11) . . ?
C27 C271 H27B 110.6(12) . . ?
H27A C271 H27B 107.9(16) . . ?
C27 C271 H27C 108.7(12) . . ?
H27A C271 H27C 106.0(16) . . ?
H27B C271 H27C 107.3(17) . . ?
C27 C272 H27D 110.9(12) . . ?
C27 C272 H27F 107.7(12) . . ?
H27D C272 H27F 109.4(17) . . ?
C27 C272 H27E 113.3(12) . . ?
H27D C272 H27E 109.9(16) . . ?
H27F C272 H27E 105.5(16) . . ?
C27 C273 H27H 113.5(11) . . ?
C27 C273 H27G 112.7(13) . . ?
H27H C273 H27G 106.8(17) . . ?
C27 C273 H27I 112.1(12) . . ?
H27H C273 H27I 103.4(16) . . ?
H27G C273 H27I 107.6(17) . . ?
C28 C281 H28B 111.0(12) . . ?
C28 C281 H28A 110.0(14) . . ?
H28B C281 H28A 107.2(18) . . ?
C28 C281 H28C 110.8(13) . . ?
H28B C281 H28C 109.1(18) . . ?
H28A C281 H28C 108.6(19) . . ?
C28 C282 H28D 110.6(12) . . ?
C28 C282 H28F 111.8(12) . . ?
H28D C282 H28F 107.8(17) . . ?
C28 C282 H28E 110.0(13) . . ?
H28D C282 H28E 106.8(17) . . ?
H28F C282 H28E 109.8(17) . . ?
C28 C283 H28H 111.4(12) . . ?
C28 C283 H28G 111.4(13) . . ?
H28H C283 H28G 104.4(17) . . ?
C28 C283 H28I 111.7(13) . . ?
H28H C283 H28I 108.1(17) . . ?
H28G C283 H28I 109.5(17) . . ?
C37 C371 H37A 110.6(16) . . ?
C37 C371 H37C 112.8(14) . . ?
H37A C371 H37C 109(2) . . ?
C37 C371 H37B 107.9(14) . . ?
H37A C371 H37B 110(2) . . ?
H37C C371 H37B 107.0(19) . . ?
C37 C372 H37D 109.9(11) . . ?
C37 C372 H37F 110.2(14) . . ?
H37D C372 H37F 109.5(17) . . ?
C37 C372 H37E 109.1(12) . . ?
H37D C372 H37E 107.7(16) . . ?
H37F C372 H37E 110.3(18) . . ?
C38 C381 H38A 112.3(13) . . ?
C38 C381 H38C 111.6(13) . . ?
H38A C381 H38C 107.9(18) . . ?
C38 C381 H38B 110.5(13) . . ?
H38A C381 H38B 107.3(18) . . ?
H38C C381 H38B 107.1(17) . . ?
C38 C382 H38E 111.0(13) . . ?
C38 C382 H38D 110.1(13) . . ?
H38E C382 H38D 106.9(18) . . ?
C38 C382 H38F 114.0(13) . . ?
H38E C382 H38F 107.6(17) . . ?
H38D C382 H38F 106.9(18) . . ?
C47 C471 H47B 113.4(13) . . ?
C47 C471 H47A 112.6(12) . . ?
H47B C471 H47A 107.8(18) . . ?
C47 C471 H47C 111.4(15) . . ?
H47B C471 H47C 104.4(19) . . ?
H47A C471 H47C 106.8(19) . . ?
C47 C472 H47D 110.2(12) . . ?
C47 C472 H47F 112.0(13) . . ?
H47D C472 H47F 108.2(17) . . ?
C47 C472 H47E 108.7(13) . . ?
H47D C472 H47E 107.6(17) . . ?
H47F C472 H47E 110.0(18) . . ?
C48 C481 H48A 110.9(12) . . ?
C48 C481 H48C 110.2(13) . . ?
H48A C481 H48C 110.2(17) . . ?
C48 C481 H48B 111.0(12) . . ?
H48A C481 H48B 106.7(17) . . ?
H48C C481 H48B 107.8(18) . . ?
C48 C482 H48F 109.2(12) . . ?
C48 C482 H48E 111.6(12) . . ?
H48F C482 H48E 109.7(17) . . ?
C48 C482 H48D 111.5(12) . . ?
H48F C482 H48D 109.1(16) . . ?
H48E C482 H48D 105.7(16) . . ?
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
Os O1 2.0047(6) . ?
Os N2 2.0068(6) . ?
Os O2 2.0109(6) . ?
Os N1 2.0120(7) . ?
Os Cl1 2.3168(2) . ?
Os Cl2 2.3184(2) . ?
O1 C11 1.3048(10) . ?
N1 C12 1.3558(10) . ?
N1 C31 1.4499(10) . ?
N2 C22 1.3554(10) . ?
N2 C41 1.4502(10) . ?
O2 C21 1.3057(10) . ?
C11 C16 1.4220(11) . ?
C11 C12 1.4298(11) . ?
C12 C13 1.4142(11) . ?
C13 C14 1.3725(12) . ?
C13 H13 0.940(17) . ?
C14 C15 1.4285(13) . ?
C14 C18 1.5316(12) . ?
C15 C16 1.3818(12) . ?
C15 H15 0.947(17) . ?
C16 C17 1.5320(12) . ?
C17 C171 1.5304(13) . ?
C17 C172 1.5372(15) . ?
C17 C173 1.5375(15) . ?
C18 C181 1.5290(17) . ?
C18 C182 1.5314(15) . ?
C18 C183 1.5339(17) . ?
C21 C26 1.4222(11) . ?
C21 C22 1.4283(11) . ?
C22 C23 1.4125(11) . ?
C23 C24 1.3712(12) . ?
C23 H23 0.915(17) . ?
C24 C25 1.4250(13) . ?
C24 C28 1.5327(12) . ?
C25 C26 1.3842(12) . ?
C25 H25 0.913(17) . ?
C26 C27 1.5279(12) . ?
C27 C272 1.5322(14) . ?
C27 C271 1.5366(15) . ?
C27 C273 1.5377(15) . ?
C28 C282 1.5286(17) . ?
C28 C283 1.5336(17) . ?
C28 C281 1.5370(16) . ?
C31 C36 1.4043(12) . ?
C31 C32 1.4050(12) . ?
C32 C33 1.3953(13) . ?
C32 C37 1.5162(14) . ?
C33 C34 1.3859(18) . ?
C33 H33 0.91(2) . ?
C34 C35 1.3828(18) . ?
C34 H34 0.95(2) . ?
C35 C36 1.3983(13) . ?
C35 H35 0.943(18) . ?
C36 C38 1.5204(14) . ?
C37 C372 1.5257(14) . ?
C37 C371 1.5278(17) . ?
C37 H37 0.955(17) . ?
C38 C381 1.5271(16) . ?
C38 C382 1.5355(16) . ?
C38 H38 0.965(17) . ?
C41 C46 1.4027(11) . ?
C41 C42 1.4060(11) . ?
C42 C43 1.3962(12) . ?
C42 C47 1.5170(12) . ?
C43 C44 1.3876(14) . ?
C43 H43 0.957(19) . ?
C44 C45 1.3843(14) . ?
C44 H44 0.944(18) . ?
C45 C46 1.3973(12) . ?
C45 H45 0.944(18) . ?
C46 C48 1.5218(12) . ?
C47 C472 1.5258(14) . ?
C47 C471 1.5293(16) . ?
C47 H47 0.923(16) . ?
C48 C482 1.5287(15) . ?
C48 C481 1.5327(14) . ?
C48 H48 0.939(15) . ?
C171 H17C 0.967(19) . ?
C171 H17B 0.95(2) . ?
C171 H17A 1.00(2) . ?
C172 H17F 0.92(2) . ?
C172 H17E 0.96(2) . ?
C172 H17D 0.964(19) . ?
C173 H17I 0.950(19) . ?
C173 H17H 0.95(2) . ?
C173 H17G 0.97(2) . ?
C181 H18A 0.97(2) . ?
C181 H18C 1.00(2) . ?
C181 H18B 0.98(2) . ?
C182 H18F 0.96(2) . ?
C182 H18E 1.04(2) . ?
C182 H18D 0.97(2) . ?
C183 H18I 0.95(2) . ?
C183 H18H 1.03(2) . ?
C183 H18G 0.91(2) . ?
C271 H27A 0.963(18) . ?
C271 H27B 0.99(2) . ?
C271 H27C 0.93(2) . ?
C272 H27D 0.96(2) . ?
C272 H27F 0.98(2) . ?
C272 H27E 0.931(19) . ?
C273 H27H 0.936(19) . ?
C273 H27G 0.93(2) . ?
C273 H27I 0.96(2) . ?
C281 H28B 0.95(2) . ?
C281 H28A 0.94(2) . ?
C281 H28C 0.95(2) . ?
C282 H28D 0.93(2) . ?
C282 H28F 0.99(2) . ?
C282 H28E 0.98(2) . ?
C283 H28H 0.94(2) . ?
C283 H28G 0.96(2) . ?
C283 H28I 0.96(2) . ?
C371 H37A 0.94(3) . ?
C371 H37C 0.97(2) . ?
C371 H37B 0.93(2) . ?
C372 H37D 0.977(19) . ?
C372 H37F 0.97(2) . ?
C372 H37E 0.96(2) . ?
C381 H38A 0.97(2) . ?
C381 H38C 0.99(2) . ?
C381 H38B 0.98(2) . ?
C382 H38E 0.95(2) . ?
C382 H38D 0.92(2) . ?
C382 H38F 0.96(2) . ?
C471 H47B 0.94(2) . ?
C471 H47A 0.95(2) . ?
C471 H47C 0.86(2) . ?
C472 H47D 0.96(2) . ?
C472 H47F 0.99(2) . ?
C472 H47E 1.01(2) . ?
C481 H48A 0.94(2) . ?
C481 H48C 0.92(2) . ?
C481 H48B 0.98(2) . ?
C482 H48F 0.96(2) . ?
C482 H48E 0.95(2) . ?
C482 H48D 0.96(2) . ?
