#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:13:21 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258835 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/54/7705485.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_7705485
loop_
_publ_author_name
'Parker, Amie'
'Lamata, Pilar'
'Viguri, Fernando'
'Rodríguez, Ricardo'
'López, José A'
'Lahoz, Fernando J.'
'García-Orduña, Pilar'
'Carmona, Daniel'
_publ_section_title
;
 Half-sandwich complexes of osmium containing guanidine-derived ligands.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13601
_journal_page_last               13617
_journal_paper_doi               10.1039/d0dt02713h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'2(C39 H45 Cl2 N3 P Os), 2(F6 Sb), 2(C H2 Cl2), 1.5(C6 H14)'
_chemical_formula_sum            'C89 H115 Cl8 F12 N6 Os2 P2 Sb2'
_chemical_formula_weight         2466.30
_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   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2020-07-31 deposited with the CCDC.	2020-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                99.1650(10)
_cell_angle_beta                 100.6070(10)
_cell_angle_gamma                97.5640(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0006(6)
_cell_length_b                   17.8189(9)
_cell_length_c                   26.0251(13)
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.343
_cell_measurement_theta_min      2.328
_cell_volume                     4881.7(4)
_computing_cell_refinement
'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_collection       'SMART in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction
'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX CCD system'
_diffrn_measurement_method       'narrow ω frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            110689
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.405
_diffrn_reflns_theta_min         1.910
_exptl_absorpt_coefficient_mu    3.463
_exptl_absorpt_correction_T_max  0.6145
_exptl_absorpt_correction_T_min  0.5077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS 
 within APEX2 package.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       prism
_exptl_crystal_F_000             2438
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane/hexane'
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         2.620
_refine_diff_density_min         -1.816
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1123
_refine_ls_number_reflns         23468
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0516P)²+9.5797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19137
_reflns_number_total             23468
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02713h2.cif
_cod_data_source_block           cmpnd_3
_cod_depositor_comments
'Adding full bibliography for 7705482--7705488.cif.'
_cod_original_cell_volume        4881.6(4)
_cod_database_code               7705485
_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.
;
_shelxl_version_number           2014-3
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
Os1 Os 0.33424(2) 0.42731(2) 0.06096(2) 0.02389(5) Uani 1 1 d . . . . .
Cl1 Cl 0.27623(11) 0.55387(7) 0.05899(4) 0.0347(2) Uani 1 1 d . . . . .
Cl2 Cl 0.53253(9) 0.49713(6) 0.11556(4) 0.0303(2) Uani 1 1 d . . . . .
P1 P 0.26413(9) 0.42510(6) 0.14123(4) 0.0227(2) Uani 1 1 d . . . . .
N1 N 0.3433(5) 0.6437(2) 0.23118(16) 0.0414(10) Uani 1 1 d D . . . .
N2 N 0.4583(5) 0.6879(3) 0.17272(17) 0.0552(14) Uani 1 1 d D . . . .
N3 N 0.4881(4) 0.7563(2) 0.25894(16) 0.0411(10) Uani 1 1 d D . . . .
C1 C 0.1954(4) 0.3758(3) -0.01309(17) 0.0340(10) Uani 1 1 d . . . . .
C2 C 0.3066(4) 0.4099(3) -0.02704(17) 0.0331(10) Uani 1 1 d . . . . .
H2 H 0.3011 0.4462 -0.0500 0.040 Uiso 1 1 calc R U . . .
C3 C 0.4235(4) 0.3908(3) -0.00760(17) 0.0302(9) Uani 1 1 d . . . . .
H3 H 0.4959 0.4138 -0.0180 0.036 Uiso 1 1 calc R U . . .
C4 C 0.4353(4) 0.3371(3) 0.02789(17) 0.0295(9) Uani 1 1 d . . . . .
C5 C 0.3259(4) 0.3022(3) 0.04145(17) 0.0296(9) Uani 1 1 d . . . . .
H5 H 0.3313 0.2654 0.0642 0.036 Uiso 1 1 calc R U . . .
C6 C 0.2078(4) 0.3218(3) 0.02124(17) 0.0334(10) Uani 1 1 d . . . . .
H6 H 0.1351 0.2980 0.0310 0.040 Uiso 1 1 calc R U . . .
C7 C 0.0707(5) 0.3977(4) -0.0355(2) 0.0462(13) Uani 1 1 d . . . . .
H7A H 0.0043 0.3702 -0.0217 0.069 Uiso 1 1 calc R U . . .
H7B H 0.0526 0.3836 -0.0744 0.069 Uiso 1 1 calc R U . . .
H7C H 0.0745 0.4534 -0.0249 0.069 Uiso 1 1 calc R U . . .
C8 C 0.5641(4) 0.3182(3) 0.04774(19) 0.0335(10) Uani 1 1 d . . . . .
H8 H 0.6254 0.3673 0.0559 0.040 Uiso 1 1 calc R U . . .
C9 C 0.5770(5) 0.2837(3) 0.0980(2) 0.0449(12) Uani 1 1 d . . . . .
H9A H 0.5533 0.3185 0.1262 0.067 Uiso 1 1 calc R U . . .
H9B H 0.6641 0.2767 0.1094 0.067 Uiso 1 1 calc R U . . .
H9C H 0.5218 0.2337 0.0906 0.067 Uiso 1 1 calc R U . . .
C10 C 0.5984(6) 0.2646(4) 0.0022(2) 0.0505(14) Uani 1 1 d . . . . .
H10A H 0.5415 0.2151 -0.0060 0.076 Uiso 1 1 calc R U . . .
H10B H 0.6849 0.2560 0.0129 0.076 Uiso 1 1 calc R U . . .
H10C H 0.5908 0.2884 -0.0295 0.076 Uiso 1 1 calc R U . . .
C11 C 0.3326(4) 0.5056(3) 0.19685(17) 0.0291(9) Uani 1 1 d . . . . .
H11A H 0.3242 0.4889 0.2307 0.035 Uiso 1 1 calc R U . . .
H11B H 0.4232 0.5195 0.1977 0.035 Uiso 1 1 calc R U . . .
C12 C 0.2705(5) 0.5766(3) 0.19274(18) 0.0351(10) Uani 1 1 d . . . . .
H12A H 0.2634 0.5875 0.1563 0.042 Uiso 1 1 calc R U . . .
H12B H 0.1848 0.5665 0.1996 0.042 Uiso 1 1 calc R U . . .
C13 C 0.2969(4) 0.3403(3) 0.16909(17) 0.0295(9) Uani 1 1 d . . . . .
C14 C 0.2110(5) 0.2726(3) 0.15492(19) 0.0340(10) Uani 1 1 d . . . . .
H14 H 0.1330 0.2707 0.1315 0.041 Uiso 1 1 calc R U . . .
C15 C 0.2379(5) 0.2068(3) 0.1748(2) 0.0470(13) Uani 1 1 d . . . . .
H15 H 0.1786 0.1605 0.1648 0.056 Uiso 1 1 calc R U . . .
C16 C 0.3508(6) 0.2095(4) 0.2089(2) 0.0541(15) Uani 1 1 d . . . . .
H16 H 0.3694 0.1651 0.2228 0.065 Uiso 1 1 calc R U . . .
C17 C 0.4372(6) 0.2773(4) 0.2229(2) 0.0542(16) Uani 1 1 d . . . . .
H17 H 0.5155 0.2791 0.2461 0.065 Uiso 1 1 calc R U . . .
C18 C 0.4097(5) 0.3423(3) 0.2034(2) 0.0407(12) Uani 1 1 d . . . . .
H18 H 0.4689 0.3887 0.2136 0.049 Uiso 1 1 calc R U . . .
C19 C 0.0969(4) 0.4222(2) 0.13956(17) 0.0237(8) Uani 1 1 d . . . . .
C20 C 0.0523(4) 0.4117(3) 0.18510(18) 0.0287(9) Uani 1 1 d . . . . .
H20 H 0.1067 0.4017 0.2152 0.034 Uiso 1 1 calc R U . . .
C21 C -0.0723(4) 0.4161(3) 0.18624(19) 0.0323(10) Uani 1 1 d . . . . .
H21 H -0.1022 0.4106 0.2177 0.039 Uiso 1 1 calc R U . . .
C22 C -0.1528(4) 0.4283(3) 0.1425(2) 0.0382(11) Uani 1 1 d . . . . .
H22 H -0.2382 0.4302 0.1436 0.046 Uiso 1 1 calc R U . . .
C23 C -0.1100(4) 0.4378(3) 0.0969(2) 0.0439(13) Uani 1 1 d . . . . .
H23 H -0.1658 0.4456 0.0665 0.053 Uiso 1 1 calc R U . . .
C24 C 0.0164(4) 0.4356(3) 0.09588(19) 0.0327(10) Uani 1 1 d . . . . .
H24 H 0.0468 0.4435 0.0650 0.039 Uiso 1 1 calc R U . . .
C25 C 0.4299(6) 0.6957(3) 0.22111(19) 0.0432(13) Uani 1 1 d . . . . .
C26 C 0.5399(6) 0.7442(3) 0.15483(19) 0.0484(14) Uani 1 1 d . . . . .
C27 C 0.6261(6) 0.7190(3) 0.12759(19) 0.0506(15) Uani 1 1 d . . . . .
H27 H 0.6339 0.6660 0.1219 0.061 Uiso 1 1 calc R U . . .
C28 C 0.7025(6) 0.7716(3) 0.10827(19) 0.0508(15) Uani 1 1 d . . . . .
H28 H 0.7616 0.7538 0.0888 0.061 Uiso 1 1 calc R U . . .
C29 C 0.6941(6) 0.8492(3) 0.1169(2) 0.0494(14) Uani 1 1 d . . . . .
C30 C 0.6058(6) 0.8726(3) 0.1444(2) 0.0506(14) Uani 1 1 d . . . . .
H30 H 0.5987 0.9256 0.1507 0.061 Uiso 1 1 calc R U . . .
C31 C 0.5272(6) 0.8210(3) 0.1630(2) 0.0508(14) Uani 1 1 d . . . . .
H31 H 0.4655 0.8381 0.1811 0.061 Uiso 1 1 calc R U . . .
C32 C 0.7805(6) 0.9057(4) 0.0972(3) 0.0655(19) Uani 1 1 d . . . . .
H32A H 0.7391 0.9136 0.0622 0.098 Uiso 1 1 calc R U . . .
H32B H 0.8579 0.8853 0.0942 0.098 Uiso 1 1 calc R U . . .
H32C H 0.8005 0.9550 0.1223 0.098 Uiso 1 1 calc R U . . .
C33 C 0.4547(4) 0.7714(2) 0.30991(18) 0.0314(10) Uani 1 1 d . . . . .
C34 C 0.5398(4) 0.7691(2) 0.35544(18) 0.0294(9) Uani 1 1 d . . . . .
H34 H 0.6221 0.7599 0.3534 0.035 Uiso 1 1 calc R U . . .
C35 C 0.5044(4) 0.7804(2) 0.40445(18) 0.0286(9) Uani 1 1 d . . . . .
H35 H 0.5637 0.7799 0.4359 0.034 Uiso 1 1 calc R U . . .
C36 C 0.3841(4) 0.7923(2) 0.40811(18) 0.0285(9) Uani 1 1 d . . . . .
C37 C 0.3009(4) 0.7968(2) 0.3619(2) 0.0351(11) Uani 1 1 d . . . . .
H37 H 0.2191 0.8066 0.3641 0.042 Uiso 1 1 calc R U . . .
C38 C 0.3338(4) 0.7874(3) 0.31301(18) 0.0333(10) Uani 1 1 d . . . . .
H38 H 0.2762 0.7916 0.2820 0.040 Uiso 1 1 calc R U . . .
C39 C 0.3439(5) 0.7972(3) 0.4605(2) 0.0368(11) Uani 1 1 d . . . . .
H39A H 0.4105 0.7855 0.4871 0.055 Uiso 1 1 calc R U . . .
H39B H 0.2672 0.7600 0.4564 0.055 Uiso 1 1 calc R U . . .
H39C H 0.3278 0.8494 0.4721 0.055 Uiso 1 1 calc R U . . .
Os51 Os 0.08129(2) 0.29819(2) 0.47498(2) 0.02146(5) Uani 1 1 d . . . . .
Cl51 Cl -0.11388(10) 0.20951(6) 0.45916(5) 0.0312(2) Uani 1 1 d . . . . .
Cl52 Cl 0.17921(10) 0.20054(6) 0.51458(4) 0.0273(2) Uani 1 1 d . . . . .
P51 P 0.11213(9) 0.23161(6) 0.39363(4) 0.0209(2) Uani 1 1 d . . . . .
N51 N -0.0766(3) 0.00673(19) 0.35320(14) 0.0247(7) Uani 1 1 d D . . . .
H51N H -0.0498 -0.0263 0.3311 0.030 Uiso 1 1 d DR U . . .
N52 N -0.1429(3) 0.02828(19) 0.43237(14) 0.0244(7) Uani 1 1 d D . . . .
N53 N -0.1536(3) -0.09749(19) 0.38818(14) 0.0234(7) Uani 1 1 d D . . . .
C51 C -0.0238(4) 0.3959(2) 0.4759(2) 0.0328(10) Uani 1 1 d . . . . .
C52 C 0.0075(4) 0.3829(2) 0.5292(2) 0.0330(10) Uani 1 1 d . . . . .
H52 H -0.0567 0.3761 0.5488 0.040 Uiso 1 1 calc R U . . .
C53 C 0.1305(4) 0.3800(2) 0.55293(18) 0.0299(9) Uani 1 1 d . . . . .
H53 H 0.1488 0.3713 0.5884 0.036 Uiso 1 1 calc R U . . .
C54 C 0.2311(4) 0.3901(2) 0.52449(17) 0.0248(8) Uani 1 1 d . . . . .
C55 C 0.2011(4) 0.4054(2) 0.47269(17) 0.0246(8) Uani 1 1 d . . . . .
H55 H 0.2659 0.4140 0.4537 0.030 Uiso 1 1 calc R U . . .
C56 C 0.0744(4) 0.4082(2) 0.44804(19) 0.0296(9) Uani 1 1 d . . . . .
H56 H 0.0561 0.4184 0.4129 0.036 Uiso 1 1 calc R U . . .
C57 C -0.1585(4) 0.3985(3) 0.4512(2) 0.0432(13) Uani 1 1 d . . . . .
H57A H -0.1868 0.4419 0.4712 0.065 Uiso 1 1 calc R U . . .
H57B H -0.2115 0.3502 0.4522 0.065 Uiso 1 1 calc R U . . .
H57C H -0.1645 0.4049 0.4142 0.065 Uiso 1 1 calc R U . . .
C58 C 0.3641(4) 0.3906(2) 0.55307(17) 0.0286(9) Uani 1 1 d . . . . .
H58 H 0.3609 0.3532 0.5778 0.034 Uiso 1 1 calc R U . . .
C59 C 0.4138(5) 0.4711(3) 0.5870(2) 0.0375(11) Uani 1 1 d . . . . .
H59A H 0.4205 0.5089 0.5637 0.056 Uiso 1 1 calc R U . . .
H59B H 0.4967 0.4715 0.6088 0.056 Uiso 1 1 calc R U . . .
H59C H 0.3561 0.4844 0.6102 0.056 Uiso 1 1 calc R U . . .
C60 C 0.4512(4) 0.3670(3) 0.51649(19) 0.0350(10) Uani 1 1 d . . . . .
H60A H 0.4138 0.3172 0.4935 0.052 Uiso 1 1 calc R U . . .
H60B H 0.5322 0.3627 0.5380 0.052 Uiso 1 1 calc R U . . .
H60C H 0.4637 0.4060 0.4945 0.052 Uiso 1 1 calc R U . . .
C61 C 0.0819(4) 0.1250(2) 0.38310(16) 0.0230(8) Uani 1 1 d . . . . .
H61A H 0.1443 0.1047 0.3641 0.028 Uiso 1 1 calc R U . . .
H61B H 0.0944 0.1092 0.4182 0.028 Uiso 1 1 calc R U . . .
C62 C -0.0500(4) 0.0884(2) 0.35140(17) 0.0247(8) Uani 1 1 d . . . . .
H62A H -0.1127 0.1153 0.3663 0.030 Uiso 1 1 calc R U . . .
H62B H -0.0573 0.0948 0.3139 0.030 Uiso 1 1 calc R U . . .
C63 C 0.2718(4) 0.2536(2) 0.38416(16) 0.0225(8) Uani 1 1 d . . . . .
C64 C 0.3069(4) 0.3172(3) 0.36168(18) 0.0307(9) Uani 1 1 d . . . . .
H64 H 0.2463 0.3477 0.3501 0.037 Uiso 1 1 calc R U . . .
C65 C 0.4298(4) 0.3360(3) 0.35622(19) 0.0358(11) Uani 1 1 d . . . . .
H65 H 0.4534 0.3792 0.3409 0.043 Uiso 1 1 calc R U . . .
C66 C 0.5183(4) 0.2915(3) 0.3732(2) 0.0392(11) Uani 1 1 d . . . . .
H66 H 0.6022 0.3043 0.3692 0.047 Uiso 1 1 calc R U . . .
C67 C 0.4854(4) 0.2289(3) 0.39593(18) 0.0345(10) Uani 1 1 d . . . . .
H67 H 0.5463 0.1987 0.4075 0.041 Uiso 1 1 calc R U . . .
C68 C 0.3620(4) 0.2103(2) 0.40172(17) 0.0278(9) Uani 1 1 d . . . . .
H68 H 0.3394 0.1677 0.4178 0.033 Uiso 1 1 calc R U . . .
C69 C 0.0155(4) 0.2485(2) 0.33289(17) 0.0266(9) Uani 1 1 d . . . . .
C70 C 0.0464(4) 0.2280(3) 0.28342(18) 0.0340(10) Uani 1 1 d . . . . .
H70 H 0.1249 0.2123 0.2814 0.041 Uiso 1 1 calc R U . . .
C71 C -0.0377(5) 0.2306(3) 0.2374(2) 0.0459(13) Uani 1 1 d . . . . .
H71 H -0.0168 0.2166 0.2037 0.055 Uiso 1 1 calc R U . . .
C72 C -0.1527(5) 0.2537(3) 0.2400(2) 0.0464(13) Uani 1 1 d . . . . .
H72 H -0.2104 0.2551 0.2083 0.056 Uiso 1 1 calc R U . . .
C73 C -0.1823(5) 0.2744(3) 0.2887(2) 0.0426(12) Uani 1 1 d . . . . .
H73 H -0.2603 0.2909 0.2904 0.051 Uiso 1 1 calc R U . . .
C74 C -0.1003(4) 0.2716(3) 0.3353(2) 0.0329(10) Uani 1 1 d . . . . .
H74 H -0.1225 0.2854 0.3687 0.039 Uiso 1 1 calc R U . . .
C75 C -0.1243(4) -0.0207(2) 0.39101(16) 0.0220(8) Uani 1 1 d . . . . .
C76 C -0.2013(4) 0.0102(2) 0.47436(16) 0.0238(8) Uani 1 1 d . . . . .
C77 C -0.1403(4) 0.0463(2) 0.52607(17) 0.0257(8) Uani 1 1 d . . . . .
H77 H -0.0596 0.0768 0.5321 0.031 Uiso 1 1 calc R U . . .
C78 C -0.1966(4) 0.0379(2) 0.56829(17) 0.0280(9) Uani 1 1 d . . . . .
H78 H -0.1546 0.0627 0.6033 0.034 Uiso 1 1 calc R U . . .
C79 C -0.3156(4) -0.0070(2) 0.56001(17) 0.0276(9) Uani 1 1 d . . . . .
C80 C -0.3721(4) -0.0437(2) 0.50850(18) 0.0268(9) Uani 1 1 d . . . . .
H80 H -0.4514 -0.0758 0.5024 0.032 Uiso 1 1 calc R U . . .
C81 C -0.3171(4) -0.0350(2) 0.46550(17) 0.0244(8) Uani 1 1 d . . . . .
H81 H -0.3589 -0.0599 0.4305 0.029 Uiso 1 1 calc R U . . .
C82 C -0.3794(5) -0.0113(3) 0.60628(19) 0.0347(10) Uani 1 1 d . . . . .
H82A H -0.4626 -0.0432 0.5936 0.052 Uiso 1 1 calc R U . . .
H82B H -0.3882 0.0407 0.6225 0.052 Uiso 1 1 calc R U . . .
H82C H -0.3289 -0.0343 0.6328 0.052 Uiso 1 1 calc R U . . .
C83 C -0.1370(4) -0.1535(2) 0.34489(16) 0.0228(8) Uani 1 1 d . . . . .
C84 C -0.0669(4) -0.2106(2) 0.35567(17) 0.0253(8) Uani 1 1 d . . . . .
H84 H -0.0331 -0.2143 0.3913 0.030 Uiso 1 1 calc R U . . .
C85 C -0.0470(4) -0.2626(3) 0.31313(18) 0.0312(9) Uani 1 1 d . . . . .
H85 H 0.0003 -0.3021 0.3203 0.037 Uiso 1 1 calc R U . . .
C86 C -0.0949(4) -0.2582(3) 0.26028(19) 0.0332(10) Uani 1 1 d . . . . .
C87 C -0.1663(4) -0.2017(3) 0.25105(17) 0.0299(9) Uani 1 1 d . . . . .
H87 H -0.2003 -0.1980 0.2154 0.036 Uiso 1 1 calc R U . . .
C88 C -0.1896(4) -0.1501(2) 0.29266(17) 0.0267(9) Uani 1 1 d . . . . .
H88 H -0.2412 -0.1126 0.2855 0.032 Uiso 1 1 calc R U . . .
C89 C -0.0676(6) -0.3119(3) 0.2148(2) 0.0480(13) Uani 1 1 d . . . . .
H89A H -0.1466 -0.3391 0.1914 0.072 Uiso 1 1 calc R U . . .
H89B H -0.0194 -0.3495 0.2287 0.072 Uiso 1 1 calc R U . . .
H89C H -0.0188 -0.2823 0.1946 0.072 Uiso 1 1 calc R U . . .
Sb1 Sb 0.11701(3) 0.96821(2) 0.22858(2) 0.03496(8) Uani 1 1 d . . . . .
F1 F 0.2109(3) 1.06122(18) 0.27030(13) 0.0537(8) Uani 1 1 d . . . . .
F2 F 0.0254(3) 0.87576(18) 0.18753(12) 0.0493(8) Uani 1 1 d . . . . .
F3 F 0.1281(4) 1.0075(2) 0.16741(13) 0.0686(11) Uani 1 1 d . . . . .
F4 F 0.1038(3) 0.9327(2) 0.29175(12) 0.0624(10) Uani 1 1 d . . . . .
F5 F 0.2657(3) 0.9280(2) 0.22758(14) 0.0558(9) Uani 1 1 d . . . . .
F6 F -0.0319(3) 1.0065(3) 0.23238(16) 0.0789(13) Uani 1 1 d . . . . .
Sb2 Sb 0.17619(3) 0.55078(2) 0.34422(2) 0.03112(7) Uani 1 1 d . . . . .
F7 F 0.3292(3) 0.59974(17) 0.33400(12) 0.0458(7) Uani 1 1 d . . . . .
F8 F 0.0202(3) 0.50274(19) 0.35187(13) 0.0544(8) Uani 1 1 d . . . . .
F9 F 0.2068(3) 0.45807(17) 0.30803(12) 0.0542(9) Uani 1 1 d . . . . .
F10 F 0.1472(3) 0.64422(17) 0.38022(12) 0.0450(7) Uani 1 1 d . . . . .
F11 F 0.2548(3) 0.52845(17) 0.40858(11) 0.0399(7) Uani 1 1 d . . . . .
F12 F 0.0972(3) 0.57422(18) 0.27993(11) 0.0498(8) Uani 1 1 d . . . . .
C41 C 0.7452(7) 0.5426(4) 0.2659(3) 0.0643(18) Uani 1 1 d . . . . .
H41A H 0.8345 0.5646 0.2808 0.077 Uiso 1 1 calc R U . . .
H41B H 0.7309 0.5373 0.2267 0.077 Uiso 1 1 calc R U . . .
Cl3 Cl 0.71262(13) 0.45070(8) 0.28234(6) 0.0526(3) Uani 1 1 d . . . . .
Cl4 Cl 0.65141(15) 0.60542(9) 0.29048(7) 0.0576(4) Uani 1 1 d . . . . .
C42 C 0.4869(6) -0.0410(4) 0.7261(3) 0.0661(18) Uani 1 1 d . . . . .
H42A H 0.5582 -0.0179 0.7561 0.079 Uiso 0.524(11) 1 calc R U P A 3
H42B H 0.5181 -0.0762 0.6999 0.079 Uiso 0.524(11) 1 calc R U P A 3
H42C H 0.5501 -0.0609 0.7074 0.079 Uiso 0.476(11) 1 calc R U P A 4
H42D H 0.5293 -0.0191 0.7635 0.079 Uiso 0.476(11) 1 calc R U P A 4
Cl5A Cl 0.3688(4) -0.0942(4) 0.7500(3) 0.0898(18) Uiso 0.524(11) 1 d . . P A 3
Cl5B Cl 0.3701(3) -0.1163(2) 0.7251(2) 0.0573(15) Uiso 0.476(11) 1 d . . P A 4
Cl6 Cl 0.42933(16) 0.03249(10) 0.69586(7) 0.0637(4) Uani 1 1 d . . . . .
C45 C 0.1818(7) 0.7543(4) 0.1269(3) 0.077(2) Uani 1 1 d . . . . .
H45A H 0.0972 0.7506 0.1343 0.116 Uiso 1 1 calc R U . . .
H45B H 0.2438 0.7661 0.1606 0.116 Uiso 1 1 calc R U . . .
H45C H 0.1909 0.7051 0.1062 0.116 Uiso 1 1 calc R U . . .
C46 C 0.2028(7) 0.8184(5) 0.0951(3) 0.076(2) Uani 1 1 d . . . . .
H46A H 0.1998 0.8684 0.1174 0.091 Uiso 1 1 calc R U . . .
H46B H 0.2876 0.8208 0.0871 0.091 Uiso 1 1 calc R U . . .
C47 C 0.1086(7) 0.8076(4) 0.0442(3) 0.075(2) Uani 1 1 d . . . . .
H47A H 0.1108 0.7572 0.0224 0.090 Uiso 1 1 calc R U . . .
H47B H 0.0241 0.8058 0.0525 0.090 Uiso 1 1 calc R U . . .
C48 C 0.1271(9) 0.8683(6) 0.0119(4) 0.107(3) Uani 1 1 d . . . . .
H48A H 0.1973 0.8585 -0.0058 0.128 Uiso 0.593(18) 1 calc R U P B 1
H48B H 0.1547 0.9183 0.0369 0.128 Uiso 0.593(18) 1 calc R U P B 1
H48C H 0.2181 0.8831 0.0140 0.128 Uiso 0.407(18) 1 calc R U P B 2
H48D H 0.0961 0.9145 0.0278 0.128 Uiso 0.407(18) 1 calc R U P B 2
C49A C 0.013(2) 0.8782(14) -0.0325(8) 0.133(8) Uiso 0.593(18) 1 d D . P B 1
H49A H -0.0262 0.9229 -0.0205 0.160 Uiso 0.593(18) 1 calc R U P B 1
H49B H -0.0513 0.8311 -0.0433 0.160 Uiso 0.593(18) 1 calc R U P B 1
C50A C 0.0861(16) 0.8930(11) -0.0811(7) 0.105(6) Uiso 0.593(18) 1 d D . P B 1
H50A H 0.1545 0.9369 -0.0680 0.158 Uiso 0.593(18) 1 calc R U P B 1
H50B H 0.0266 0.9040 -0.1108 0.158 Uiso 0.593(18) 1 calc R U P B 1
H50C H 0.1204 0.8469 -0.0932 0.158 Uiso 0.593(18) 1 calc R U P B 1
C49B C 0.0573(16) 0.8432(10) -0.0502(6) 0.056(5) Uiso 0.407(18) 1 d . . P B 2
H49C H -0.0245 0.8092 -0.0555 0.068 Uiso 0.407(18) 1 calc R U P B 2
H49D H 0.1104 0.8189 -0.0726 0.068 Uiso 0.407(18) 1 calc R U P B 2
C50B C 0.041(2) 0.9369(15) -0.0603(10) 0.099(9) Uiso 0.407(18) 1 d . . P B 2
H50D H 0.0551 0.9716 -0.0258 0.149 Uiso 0.407(18) 1 calc R U P B 2
H50E H -0.0438 0.9365 -0.0803 0.149 Uiso 0.407(18) 1 calc R U P B 2
H50F H 0.1025 0.9548 -0.0804 0.149 Uiso 0.407(18) 1 calc R U P B 2
C95 C 0.4944(10) 1.0061(7) 0.0283(4) 0.116(4) Uani 1 1 d . . . . .
H95A H 0.4871 0.9545 0.0381 0.140 Uiso 1 1 calc R U . . .
H95B H 0.5762 1.0353 0.0490 0.140 Uiso 1 1 calc R U . . .
C96 C 0.4007(12) 1.0429(8) 0.0490(5) 0.138(5) Uani 1 1 d . . . . .
H96A H 0.3177 1.0172 0.0272 0.165 Uiso 1 1 calc R U . . .
H96B H 0.4124 1.0969 0.0436 0.165 Uiso 1 1 calc R U . . .
C97 C 0.3962(12) 1.0441(6) 0.1050(4) 0.132(4) Uani 1 1 d . . . . .
H97A H 0.3683 0.9917 0.1099 0.198 Uiso 1 1 calc R U . . .
H97B H 0.3374 1.0775 0.1153 0.198 Uiso 1 1 calc R U . . .
H97C H 0.4800 1.0638 0.1272 0.198 Uiso 1 1 calc R U . . .
H52N H -0.108(4) 0.0755(14) 0.4348(18) 0.024(12) Uiso 1 1 d D . . . .
H53N H -0.165(4) -0.109(2) 0.4178(11) 0.021(11) Uiso 1 1 d D . . . .
H1N H 0.354(5) 0.641(3) 0.2646(9) 0.046(16) Uiso 1 1 d D . . . .
H2N H 0.437(6) 0.6432(19) 0.152(2) 0.061(19) Uiso 1 1 d D . . . .
H3N H 0.555(4) 0.783(3) 0.252(2) 0.057(18) Uiso 1 1 d 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Os Os -1.2165 7.6030 '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'
Sb Sb -0.5866 1.5461 '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
C6 Os1 C5 37.97(17) . . ?
C6 Os1 C1 37.79(18) . . ?
C5 Os1 C1 68.55(17) . . ?
C6 Os1 C2 67.25(17) . . ?
C5 Os1 C2 79.52(17) . . ?
C1 Os1 C2 37.59(17) . . ?
C6 Os1 C4 67.88(17) . . ?
C5 Os1 C4 37.25(16) . . ?
C1 Os1 C4 80.87(17) . . ?
C2 Os1 C4 67.28(17) . . ?
C6 Os1 C3 79.16(17) . . ?
C5 Os1 C3 66.97(16) . . ?
C1 Os1 C3 67.28(17) . . ?
C2 Os1 C3 36.54(16) . . ?
C4 Os1 C3 37.49(16) . . ?
C6 Os1 P1 92.28(12) . . ?
C5 Os1 P1 94.73(12) . . ?
C1 Os1 P1 116.27(12) . . ?
C2 Os1 P1 153.54(12) . . ?
C4 Os1 P1 121.86(12) . . ?
C3 Os1 P1 159.35(12) . . ?
C6 Os1 Cl1 122.43(13) . . ?
C5 Os1 Cl1 159.90(12) . . ?
C1 Os1 Cl1 91.86(14) . . ?
C2 Os1 Cl1 87.64(13) . . ?
C4 Os1 Cl1 147.42(12) . . ?
C3 Os1 Cl1 110.58(12) . . ?
P1 Os1 Cl1 89.90(4) . . ?
C6 Os1 Cl2 152.28(13) . . ?
C5 Os1 Cl2 114.47(12) . . ?
C1 Os1 Cl2 156.91(13) . . ?
C2 Os1 Cl2 119.32(12) . . ?
C4 Os1 Cl2 89.24(11) . . ?
C3 Os1 Cl2 92.27(12) . . ?
P1 Os1 Cl2 86.67(3) . . ?
Cl1 Os1 Cl2 85.29(4) . . ?
C19 P1 C13 102.75(19) . . ?
C19 P1 C11 101.23(19) . . ?
C13 P1 C11 103.4(2) . . ?
C19 P1 Os1 118.15(14) . . ?
C13 P1 Os1 112.02(14) . . ?
C11 P1 Os1 117.21(14) . . ?
C25 N1 C12 125.3(4) . . ?
C25 N1 H1N 112(4) . . ?
C12 N1 H1N 118(4) . . ?
C25 N2 C26 125.5(4) . . ?
C25 N2 H2N 118(4) . . ?
C26 N2 H2N 116(4) . . ?
C25 N3 C33 122.5(4) . . ?
C25 N3 H3N 116(4) . . ?
C33 N3 H3N 121(4) . . ?
C6 C1 C2 117.4(4) . . ?
C6 C1 C7 123.0(4) . . ?
C2 C1 C7 119.5(4) . . ?
C6 C1 Os1 69.6(2) . . ?
C2 C1 Os1 71.7(3) . . ?
C7 C1 Os1 130.3(4) . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 Os1 72.5(3) . . ?
C1 C2 Os1 70.7(2) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
Os1 C2 H2 130.1 . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 Os1 71.0(3) . . ?
C4 C3 Os1 70.7(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
Os1 C3 H3 131.6 . . ?
C5 C4 C3 118.5(4) . . ?
C5 C4 C8 122.8(4) . . ?
C3 C4 C8 118.7(4) . . ?
C5 C4 Os1 70.2(3) . . ?
C3 C4 Os1 71.8(3) . . ?
C8 C4 Os1 131.3(3) . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 Os1 72.6(3) . . ?
C6 C5 Os1 70.1(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
Os1 C5 H5 129.9 . . ?
C1 C6 C5 121.7(4) . . ?
C1 C6 Os1 72.6(3) . . ?
C5 C6 Os1 71.9(3) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
Os1 C6 H6 128.8 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 C9 114.8(4) . . ?
C4 C8 C10 108.2(4) . . ?
C9 C8 C10 111.0(4) . . ?
C4 C8 H8 107.5 . . ?
C9 C8 H8 107.5 . . ?
C10 C8 H8 107.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 112.7(3) . . ?
C12 C11 H11A 109.1 . . ?
P1 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
P1 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N1 C12 C11 110.8(4) . . ?
N1 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C18 C13 C14 119.2(4) . . ?
C18 C13 P1 120.2(4) . . ?
C14 C13 P1 120.6(3) . . ?
C13 C14 C15 120.6(5) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.8(5) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 119.6(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 120.4(5) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C13 C18 C17 120.5(5) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C24 C19 C20 119.7(4) . . ?
C24 C19 P1 121.5(3) . . ?
C20 C19 P1 118.6(3) . . ?
C21 C20 C19 119.5(4) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C20 120.8(4) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 120.2(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 119.5(5) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C19 C24 C23 120.4(4) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
N1 C25 N3 120.2(4) . . ?
N1 C25 N2 120.0(4) . . ?
N3 C25 N2 119.8(5) . . ?
C27 C26 C31 120.7(5) . . ?
C27 C26 N2 118.4(5) . . ?
C31 C26 N2 120.8(6) . . ?
C26 C27 C28 119.4(6) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 121.3(6) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C28 117.8(5) . . ?
C30 C29 C32 121.7(6) . . ?
C28 C29 C32 120.6(6) . . ?
C29 C30 C31 121.9(6) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C26 C31 C30 118.9(6) . . ?
C26 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 120.3(4) . . ?
C34 C33 N3 120.1(4) . . ?
C38 C33 N3 119.6(4) . . ?
C33 C34 C35 119.5(4) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 121.1(4) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 118.3(4) . . ?
C35 C36 C39 120.4(4) . . ?
C37 C36 C39 121.2(4) . . ?
C38 C37 C36 121.9(4) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C37 C38 C33 118.6(4) . . ?
C37 C38 H38 120.7 . . ?
C33 C38 H38 120.7 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C55 Os51 C56 38.21(15) . . ?
C55 Os51 C54 37.27(15) . . ?
C56 Os51 C54 68.39(16) . . ?
C55 Os51 C51 68.43(16) . . ?
C56 Os51 C51 37.64(17) . . ?
C54 Os51 C51 81.17(16) . . ?
C55 Os51 C53 67.12(16) . . ?
C56 Os51 C53 79.41(17) . . ?
C54 Os51 C53 38.03(15) . . ?
C51 Os51 C53 67.09(17) . . ?
C55 Os51 C52 79.34(16) . . ?
C56 Os51 C52 67.20(17) . . ?
C54 Os51 C52 67.57(16) . . ?
C51 Os51 C52 37.51(18) . . ?
C53 Os51 C52 36.27(17) . . ?
C55 Os51 P51 94.69(11) . . ?
C56 Os51 P51 94.71(12) . . ?
C54 Os51 P51 119.47(11) . . ?
C51 Os51 P51 120.21(14) . . ?
C53 Os51 P51 157.34(12) . . ?
C52 Os51 P51 157.57(14) . . ?
C55 Os51 Cl51 155.63(11) . . ?
C56 Os51 Cl51 117.42(12) . . ?
C54 Os51 Cl51 153.42(11) . . ?
C51 Os51 Cl51 89.85(12) . . ?
C53 Os51 Cl51 115.55(12) . . ?
C52 Os51 Cl51 90.16(12) . . ?
P51 Os51 Cl51 86.67(4) . . ?
C55 Os51 Cl52 118.07(11) . . ?
C56 Os51 Cl52 156.27(12) . . ?
C54 Os51 Cl52 90.85(11) . . ?
C51 Os51 Cl52 153.83(14) . . ?
C53 Os51 Cl52 91.36(12) . . ?
C52 Os51 Cl52 116.54(13) . . ?
P51 Os51 Cl52 85.43(3) . . ?
Cl51 Os51 Cl52 86.30(4) . . ?
C63 P51 C69 103.96(19) . . ?
C63 P51 C61 103.56(18) . . ?
C69 P51 C61 101.11(19) . . ?
C63 P51 Os51 113.24(13) . . ?
C69 P51 Os51 116.69(15) . . ?
C61 P51 Os51 116.48(14) . . ?
C75 N51 C62 124.1(3) . . ?
C75 N51 H51N 116.4 . . ?
C62 N51 H51N 118.9 . . ?
C75 N52 C76 127.6(3) . . ?
C75 N52 H52N 114(3) . . ?
C76 N52 H52N 118(3) . . ?
C75 N53 C83 123.1(3) . . ?
C75 N53 H53N 113(3) . . ?
C83 N53 H53N 122(3) . . ?
C56 C51 C52 118.4(4) . . ?
C56 C51 C57 121.7(5) . . ?
C52 C51 C57 119.8(4) . . ?
C56 C51 Os51 70.3(2) . . ?
C52 C51 Os51 72.1(2) . . ?
C57 C51 Os51 130.4(3) . . ?
C53 C52 C51 121.1(4) . . ?
C53 C52 Os51 71.7(2) . . ?
C51 C52 Os51 70.4(2) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
Os51 C52 H52 131.3 . . ?
C52 C53 C54 121.2(4) . . ?
C52 C53 Os51 72.0(3) . . ?
C54 C53 Os51 70.3(2) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
Os51 C53 H53 131.2 . . ?
C55 C54 C53 117.8(4) . . ?
C55 C54 C58 123.0(4) . . ?
C53 C54 C58 119.0(4) . . ?
C55 C54 Os51 70.5(2) . . ?
C53 C54 Os51 71.7(2) . . ?
C58 C54 Os51 133.4(3) . . ?
C54 C55 C56 121.2(4) . . ?
C54 C55 Os51 72.3(2) . . ?
C56 C55 Os51 71.0(2) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
Os51 C55 H55 130.0 . . ?
C51 C56 C55 120.3(4) . . ?
C51 C56 Os51 72.0(2) . . ?
C55 C56 Os51 70.8(2) . . ?
C51 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
Os51 C56 H56 129.7 . . ?
C51 C57 H57A 109.5 . . ?
C51 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C51 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 C60 114.3(4) . . ?
C54 C58 C59 107.9(3) . . ?
C60 C58 C59 111.5(4) . . ?
C54 C58 H58 107.7 . . ?
C60 C58 H58 107.7 . . ?
C59 C58 H58 107.7 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 P51 114.0(3) . . ?
C62 C61 H61A 108.8 . . ?
P51 C61 H61A 108.8 . . ?
C62 C61 H61B 108.8 . . ?
P51 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
N51 C62 C61 111.4(3) . . ?
N51 C62 H62A 109.4 . . ?
C61 C62 H62A 109.4 . . ?
N51 C62 H62B 109.4 . . ?
C61 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
C68 C63 C64 119.2(4) . . ?
C68 C63 P51 120.7(3) . . ?
C64 C63 P51 120.0(3) . . ?
C65 C64 C63 120.3(4) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C66 C65 C64 119.9(4) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C67 C66 C65 120.6(4) . . ?
C67 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C66 C67 C68 119.6(4) . . ?
C66 C67 H67 120.2 . . ?
C68 C67 H67 120.2 . . ?
C63 C68 C67 120.5(4) . . ?
C63 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C70 C69 C74 119.5(4) . . ?
C70 C69 P51 121.0(3) . . ?
C74 C69 P51 118.8(3) . . ?
C71 C70 C69 119.8(5) . . ?
C71 C70 H70 120.1 . . ?
C69 C70 H70 120.1 . . ?
C70 C71 C72 120.5(5) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 H71 119.8 . . ?
C73 C72 C71 119.6(5) . . ?
C73 C72 H72 120.2 . . ?
C71 C72 H72 120.2 . . ?
C72 C73 C74 121.0(5) . . ?
C72 C73 H73 119.5 . . ?
C74 C73 H73 119.5 . . ?
C73 C74 C69 119.6(5) . . ?
C73 C74 H74 120.2 . . ?
C69 C74 H74 120.2 . . ?
N51 C75 N52 119.5(4) . . ?
N51 C75 N53 120.6(4) . . ?
N52 C75 N53 119.9(4) . . ?
C81 C76 C77 120.1(4) . . ?
C81 C76 N52 122.9(4) . . ?
C77 C76 N52 116.8(4) . . ?
C78 C77 C76 120.3(4) . . ?
C78 C77 H77 119.9 . . ?
C76 C77 H77 119.9 . . ?
C77 C78 C79 120.5(4) . . ?
C77 C78 H78 119.8 . . ?
C79 C78 H78 119.8 . . ?
C80 C79 C78 117.8(4) . . ?
C80 C79 C82 122.5(4) . . ?
C78 C79 C82 119.7(4) . . ?
C79 C80 C81 122.3(4) . . ?
C79 C80 H80 118.9 . . ?
C81 C80 H80 118.9 . . ?
C76 C81 C80 119.0(4) . . ?
C76 C81 H81 120.5 . . ?
C80 C81 H81 120.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C84 C83 C88 120.3(4) . . ?
C84 C83 N53 119.4(4) . . ?
C88 C83 N53 120.2(4) . . ?
C83 C84 C85 118.8(4) . . ?
C83 C84 H84 120.6 . . ?
C85 C84 H84 120.6 . . ?
C84 C85 C86 121.7(4) . . ?
C84 C85 H85 119.1 . . ?
C86 C85 H85 119.1 . . ?
C87 C86 C85 118.0(4) . . ?
C87 C86 C89 120.8(4) . . ?
C85 C86 C89 121.3(4) . . ?
C86 C87 C88 121.5(4) . . ?
C86 C87 H87 119.2 . . ?
C88 C87 H87 119.2 . . ?
C87 C88 C83 119.6(4) . . ?
C87 C88 H88 120.2 . . ?
C83 C88 H88 120.2 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
F3 Sb1 F2 90.44(15) . . ?
F3 Sb1 F6 91.0(2) . . ?
F2 Sb1 F6 90.12(16) . . ?
F3 Sb1 F5 91.65(18) . . ?
F2 Sb1 F5 89.86(14) . . ?
F6 Sb1 F5 177.39(19) . . ?
F3 Sb1 F4 177.39(17) . . ?
F2 Sb1 F4 91.35(15) . . ?
F6 Sb1 F4 87.13(19) . . ?
F5 Sb1 F4 90.26(17) . . ?
F3 Sb1 F1 89.77(16) . . ?
F2 Sb1 F1 179.46(16) . . ?
F6 Sb1 F1 90.38(16) . . ?
F5 Sb1 F1 89.64(15) . . ?
F4 Sb1 F1 88.45(15) . . ?
F11 Sb2 F9 89.94(13) . . ?
F11 Sb2 F10 90.17(13) . . ?
F9 Sb2 F10 179.30(16) . . ?
F11 Sb2 F8 91.04(13) . . ?
F9 Sb2 F8 91.19(16) . . ?
F10 Sb2 F8 89.50(15) . . ?
F11 Sb2 F12 179.41(14) . . ?
F9 Sb2 F12 90.64(13) . . ?
F10 Sb2 F12 89.25(13) . . ?
F8 Sb2 F12 89.02(15) . . ?
F11 Sb2 F7 91.23(13) . . ?
F9 Sb2 F7 88.81(15) . . ?
F10 Sb2 F7 90.50(14) . . ?
F8 Sb2 F7 177.73(13) . . ?
F12 Sb2 F7 88.71(14) . . ?
Cl4 C41 Cl3 111.9(3) . . ?
Cl4 C41 H41A 109.2 . . ?
Cl3 C41 H41A 109.2 . . ?
Cl4 C41 H41B 109.2 . . ?
Cl3 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
Cl5B C42 Cl6 112.6(4) . . ?
Cl6 C42 Cl5A 111.2(4) . . ?
Cl6 C42 H42A 109.4 . . ?
Cl5A C42 H42A 109.4 . . ?
Cl6 C42 H42B 109.4 . . ?
Cl5A C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
Cl5B C42 H42C 109.1 . . ?
Cl6 C42 H42C 109.1 . . ?
Cl5B C42 H42D 109.1 . . ?
Cl6 C42 H42D 109.1 . . ?
H42C C42 H42D 107.8 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C45 113.5(6) . . ?
C47 C46 H46A 108.9 . . ?
C45 C46 H46A 108.9 . . ?
C47 C46 H46B 108.9 . . ?
C45 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
C48 C47 C46 115.1(7) . . ?
C48 C47 H47A 108.5 . . ?
C46 C47 H47A 108.5 . . ?
C48 C47 H47B 108.5 . . ?
C46 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
C47 C48 C49A 119.2(10) . . ?
C47 C48 C49B 114.5(9) . . ?
C47 C48 H48A 107.5 . . ?
C49A C48 H48A 107.5 . . ?
C47 C48 H48B 107.5 . . ?
C49A C48 H48B 107.5 . . ?
H48A C48 H48B 107.0 . . ?
C47 C48 H48C 108.6 . . ?
C49B C48 H48C 108.6 . . ?
C47 C48 H48D 108.6 . . ?
C49B C48 H48D 108.6 . . ?
H48C C48 H48D 107.6 . . ?
C48 C49A C50A 100.7(14) . . ?
C48 C49A H49A 111.6 . . ?
C50A C49A H49A 111.6 . . ?
C48 C49A H49B 111.6 . . ?
C50A C49A H49B 111.6 . . ?
H49A C49A H49B 109.4 . . ?
C49A C50A H50A 109.5 . . ?
C49A C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C49A C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C48 C49B C50B 95.9(13) . . ?
C48 C49B H49C 112.6 . . ?
C50B C49B H49C 112.6 . . ?
C48 C49B H49D 112.6 . . ?
C50B C49B H49D 112.6 . . ?
H49C C49B H49D 110.1 . . ?
C49B C50B H50D 109.5 . . ?
C49B C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C49B C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C96 C95 C95 125.1(14) . 2_675 ?
C96 C95 H95A 106.0 . . ?
C95 C95 H95A 106.0 2_675 . ?
C96 C95 H95B 106.0 . . ?
C95 C95 H95B 106.0 2_675 . ?
H95A C95 H95B 106.3 . . ?
C95 C96 C97 118.0(12) . . ?
C95 C96 H96A 107.8 . . ?
C97 C96 H96A 107.8 . . ?
C95 C96 H96B 107.8 . . ?
C97 C96 H96B 107.8 . . ?
H96A C96 H96B 107.2 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
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
Os1 C6 2.169(5) . ?
Os1 C5 2.193(4) . ?
Os1 C1 2.207(4) . ?
Os1 C2 2.219(4) . ?
Os1 C4 2.224(4) . ?
Os1 C3 2.239(4) . ?
Os1 P1 2.3605(10) . ?
Os1 Cl1 2.4288(11) . ?
Os1 Cl2 2.4304(10) . ?
P1 C19 1.826(4) . ?
P1 C13 1.827(5) . ?
P1 C11 1.837(4) . ?
N1 C25 1.330(6) . ?
N1 C12 1.465(6) . ?
N1 H1N 0.865(19) . ?
N2 C25 1.343(7) . ?
N2 C26 1.447(6) . ?
N2 H2N 0.86(2) . ?
N3 C25 1.338(6) . ?
N3 C33 1.435(6) . ?
N3 H3N 0.88(2) . ?
C1 C6 1.417(7) . ?
C1 C2 1.426(6) . ?
C1 C7 1.514(6) . ?
C2 C3 1.398(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.434(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.411(6) . ?
C4 C8 1.517(6) . ?
C5 C6 1.419(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.522(7) . ?
C8 C10 1.536(7) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.524(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.381(6) . ?
C13 C14 1.383(7) . ?
C14 C15 1.398(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.381(6) . ?
C19 C20 1.393(6) . ?
C20 C21 1.389(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.400(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C26 C27 1.364(9) . ?
C26 C31 1.381(8) . ?
C27 C28 1.391(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(9) . ?
C29 C32 1.507(7) . ?
C30 C31 1.384(7) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.378(6) . ?
C33 C38 1.411(7) . ?
C34 C35 1.393(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.391(6) . ?
C36 C39 1.501(6) . ?
C37 C38 1.376(7) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
Os51 C55 2.189(4) . ?
Os51 C56 2.191(4) . ?
Os51 C54 2.212(4) . ?
Os51 C51 2.213(4) . ?
Os51 C53 2.232(4) . ?
Os51 C52 2.235(4) . ?
Os51 P51 2.3611(11) . ?
Os51 Cl51 2.4187(10) . ?
Os51 Cl52 2.4302(10) . ?
P51 C63 1.819(4) . ?
P51 C69 1.826(4) . ?
P51 C61 1.851(4) . ?
N51 C75 1.326(5) . ?
N51 C62 1.457(5) . ?
N51 H51N 0.8742 . ?
N52 C75 1.339(5) . ?
N52 C76 1.424(5) . ?
N52 H52N 0.865(19) . ?
N53 C75 1.351(5) . ?
N53 C83 1.437(5) . ?
N53 H53N 0.858(19) . ?
C51 C56 1.421(7) . ?
C51 C52 1.431(7) . ?
C51 C57 1.512(6) . ?
C52 C53 1.390(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.448(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.407(6) . ?
C54 C58 1.512(6) . ?
C55 C56 1.433(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.522(6) . ?
C58 C59 1.532(6) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.533(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C68 1.393(6) . ?
C63 C64 1.398(6) . ?
C64 C65 1.389(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.388(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.381(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.395(6) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.397(6) . ?
C69 C74 1.398(6) . ?
C70 C71 1.384(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.390(8) . ?
C71 H71 0.9500 . ?
C72 C73 1.372(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.384(7) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C76 C81 1.373(6) . ?
C76 C77 1.398(6) . ?
C77 C78 1.376(6) . ?
C77 H77 0.9500 . ?
C78 C79 1.402(6) . ?
C78 H78 0.9500 . ?
C79 C80 1.385(6) . ?
C79 C82 1.508(6) . ?
C80 C81 1.387(6) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.388(6) . ?
C83 C88 1.390(6) . ?
C84 C85 1.396(6) . ?
C84 H84 0.9500 . ?
C85 C86 1.399(7) . ?
C85 H85 0.9500 . ?
C86 C87 1.379(6) . ?
C86 C89 1.502(6) . ?
C87 C88 1.390(6) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
Sb1 F3 1.856(3) . ?
Sb1 F2 1.864(3) . ?
Sb1 F6 1.868(3) . ?
Sb1 F5 1.873(3) . ?
Sb1 F4 1.876(3) . ?
Sb1 F1 1.886(3) . ?
Sb2 F11 1.865(3) . ?
Sb2 F9 1.870(3) . ?
Sb2 F10 1.872(3) . ?
Sb2 F8 1.874(3) . ?
Sb2 F12 1.874(3) . ?
Sb2 F7 1.876(3) . ?
C41 Cl4 1.745(6) . ?
C41 Cl3 1.765(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 Cl5B 1.726(7) . ?
C42 Cl6 1.760(7) . ?
C42 Cl5A 1.770(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
C45 C46 1.533(11) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.492(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.487(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49A 1.59(2) . ?
C48 C49B 1.621(18) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 H48C 0.9900 . ?
C48 H48D 0.9900 . ?
C49A C50A 1.653(17) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C49B C50B 1.76(3) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C95 C96 1.432(14) . ?
C95 C95 1.486(19) 2_675 ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.463(14) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
