#------------------------------------------------------------------------------
#$Date: 2023-08-25 02:00:33 +0300 (Fri, 25 Aug 2023) $
#$Revision: 285867 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/37/7713788.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_7713788
loop_
_publ_author_name
'Lamata, Pilar'
'Beard, Sophie'
'Grasa, Alejandro'
'Viguri, Fernando'
'Ricardo, Rodriguez Martinez'
'López, José A.'
'Lahoz, Fernando J.'
'García-Orduña, Pilar'
'Carmona, Daniel'
_publ_section_title
;
 Molecular hydrogen and water activation by transition metal frustrated
 Lewis pairs containing ruthenium or osmium components: catalytic
 hydrogenation assays
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02339G
_journal_year                    2023
_chemical_formula_moiety
'C39 H44.85 Cl0.15 N3 Os P,C39 H44.70 Cl0.30 N3 Os P,2(F6 Sb)'
_chemical_formula_sum            'C78 H89.55 Cl0.45 F12 N6 Os2 P2 Sb2'
_chemical_formula_weight         2040.98
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-01-23
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-02-06 deposited with the CCDC.	2023-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.223(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.612(4)
_cell_length_b                   11.6966(18)
_cell_length_c                   24.349(4)
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.413
_cell_measurement_theta_min      2.471
_cell_volume                     7843(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_data_collection       'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon III'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker Photon III area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'Bruker Photon III , D8 Venture diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            324467
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.689
_diffrn_reflns_theta_min         2.047
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Diamond  Incoatec Microfocus Source '
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.042
_exptl_absorpt_correction_T_max  0.6655
_exptl_absorpt_correction_T_min  0.5153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1056 before and 0.0565 after correction.
The Ratio of minimum to maximum transmission is 0.7743.
The λ/2 correction factor is Not present.

SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
  J. Appl. Cryst. 48 (2015) 3-10

;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_description       prism
_exptl_crystal_F_000             3997
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.083
_refine_diff_density_max         2.072
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1079
_refine_ls_number_reflns         19814
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0200P)²+26.6685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0744
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18902
_reflns_number_total             19814
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02339g4.cif
_cod_data_source_block           cmpnd_15
_cod_database_code               7713788
_shelx_shelxl_version_number     2019/1
_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_max   0.730
_shelx_estimated_absorpt_t_min   0.530
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All Os(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C60B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C60A) \\sim Ueq, Uanis(C60B) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
3. Rigid body (RIGU) restrains
 C53A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C60B, C58B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C60A, C58A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C60B)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C51B)=Sof(C52B)=Sof(H52B)=
 Sof(C53B)=Sof(H53B)=Sof(C54B)=Sof(C55B)=Sof(H55B)=Sof(C56B)=Sof(H56B)=
 Sof(C57B)=Sof(H57D)=Sof(H57E)=Sof(H57F)=Sof(C58B)=Sof(H58B)=Sof(C59B)=
 Sof(H59D)=Sof(H59E)=Sof(H59F)=1-FVAR(1)
 Sof(C51A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(C55A)=
 Sof(H55A)=Sof(C56A)=Sof(H56A)=Sof(C57A)=Sof(H57A)=Sof(H57B)=Sof(H57C)=
 Sof(C58A)=Sof(H58A)=Sof(C59A)=Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C60A)=
 Sof(H60D)=Sof(H60E)=Sof(H60F)=FVAR(1)
 Sof(Cl1B)=Sof(F8B)=Sof(F10B)=Sof(F11B)=Sof(F12B)=1-FVAR(2)
 Sof(H)=Sof(F8A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=FVAR(2)
 Sof(Cl51)=1-FVAR(3)
 Sof(HA)=FVAR(3)
5.a Riding coordinates:
 Os1(H), Os51(HA)
5.b Ternary CH refined with riding coordinates:
 C8(H8), C58A(H58A), C58B(H58B)
5.c Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C73(H73A,H73B), C74(H74A,H74B)
5.d Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C2(H2A), C3(H3A), C5(H5), C6(H6), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C27(H27), C28(H28), C30(H30), C31(H31), C34(H34), C35(H35), C37(H37),
 C38(H38), N52(H52), N53(H53), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66),
  C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C77(H77), C78(H78),
 C80(H80), C81(H81), C84(H84), C85(H85), C87(H87), C88(H88), C52A(H52A),
 C53A(H53A), C55A(H55A), C56A(H56A), C52B(H52B), C53B(H53B), C55B(H55B),
 C56B(H56B)
5.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C32(H32A,H32B,H32C),
 C39(H39A,H39B,H39C), C82(H82A,H82B,H82C), C89(H89A,H89B,H89C), C57A(H57A,H57B,
 H57C), C59A(H59A,H59B,H59C), C60B(H60A,H60B,H60C), C57B(H57D,H57E,H57F),
 C59B(H59D,H59E,H59F), C60A(H60D,H60E,H60F)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Os1 Os 0.88220(2) 0.44702(2) 0.41659(2) 0.02232(3) Uani 1 1 d . . . . .
H H 0.842016 0.393071 0.453337 0.033 Uiso 0.696(4) 1 d R U P A 1
Cl1B Cl 0.81809(9) 0.3774(2) 0.46543(11) 0.0271(9) Uani 0.304(4) 1 d . . P A 2
P1 P 0.82714(3) 0.43027(7) 0.34192(4) 0.02627(17) Uani 1 1 d . . . . .
N1 N 0.84726(11) 0.6085(2) 0.42112(12) 0.0274(6) Uani 1 1 d . . . . .
N2 N 0.85554(12) 0.6237(3) 0.51544(12) 0.0303(6) Uani 1 1 d . . . . .
H2 H 0.841911 0.558734 0.520297 0.036 Uiso 1 1 calc R U . . .
N3 N 0.83766(13) 0.7872(3) 0.46226(12) 0.0336(7) Uani 1 1 d . . . . .
H3 H 0.846290 0.822013 0.433436 0.040 Uiso 1 1 calc R U . . .
C1 C 0.93191(13) 0.3409(3) 0.47399(15) 0.0293(7) Uani 1 1 d . . . . .
C2 C 0.93043(13) 0.2958(3) 0.41990(16) 0.0302(7) Uani 1 1 d . . . . .
H2A H 0.922268 0.219563 0.413619 0.036 Uiso 1 1 calc R U . . .
C3 C 0.94136(13) 0.3668(3) 0.37545(15) 0.0315(7) Uani 1 1 d . . . . .
H3A H 0.939388 0.336042 0.340136 0.038 Uiso 1 1 calc R U . . .
C4 C 0.95516(13) 0.4826(3) 0.38247(16) 0.0325(8) Uani 1 1 d . . . . .
C5 C 0.95358(13) 0.5278(3) 0.43579(16) 0.0309(7) Uani 1 1 d . . . . .
H5 H 0.959267 0.605489 0.441263 0.037 Uiso 1 1 calc R U . . .
C6 C 0.94347(13) 0.4581(3) 0.48204(15) 0.0292(7) Uani 1 1 d . . . . .
H6 H 0.944509 0.489589 0.517168 0.035 Uiso 1 1 calc R U . . .
C7 C 0.96942(17) 0.5517(4) 0.33413(19) 0.0462(10) Uani 1 1 d . . . . .
H7A H 0.949783 0.529447 0.301714 0.069 Uiso 1 1 calc R U . . .
H7B H 1.003015 0.538226 0.328593 0.069 Uiso 1 1 calc R U . . .
H7C H 0.964582 0.631447 0.341217 0.069 Uiso 1 1 calc R U . . .
C8 C 0.92006(16) 0.2613(4) 0.52004(18) 0.0414(9) Uani 1 1 d . . . . .
H8 H 0.891072 0.217484 0.507554 0.050 Uiso 1 1 calc R U . . .
C9 C 0.96228(17) 0.1767(4) 0.53112(18) 0.0450(10) Uani 1 1 d . . . . .
H9A H 0.968248 0.137577 0.497627 0.068 Uiso 1 1 calc R U . . .
H9B H 0.953989 0.122087 0.558321 0.068 Uiso 1 1 calc R U . . .
H9C H 0.990941 0.217643 0.544325 0.068 Uiso 1 1 calc R U . . .
C10 C 0.9097(2) 0.3223(5) 0.5721(2) 0.0638(15) Uani 1 1 d . . . . .
H10A H 0.938887 0.357720 0.587715 0.096 Uiso 1 1 calc R U . . .
H10B H 0.898111 0.268519 0.597821 0.096 Uiso 1 1 calc R U . . .
H10C H 0.885401 0.379862 0.563929 0.096 Uiso 1 1 calc R U . . .
C11 C 0.85092(13) 0.4308(3) 0.27454(15) 0.0309(7) Uani 1 1 d . . . . .
C12 C 0.84991(15) 0.5281(4) 0.24148(16) 0.0369(8) Uani 1 1 d . . . . .
H12 H 0.834353 0.593723 0.252633 0.044 Uiso 1 1 calc R U . . .
C13 C 0.87183(18) 0.5279(4) 0.19222(18) 0.0467(10) Uani 1 1 d . . . . .
H13 H 0.870102 0.592411 0.169853 0.056 Uiso 1 1 calc R U . . .
C14 C 0.89622(18) 0.4322(5) 0.17626(19) 0.0516(12) Uani 1 1 d . . . . .
H14 H 0.911908 0.433251 0.143750 0.062 Uiso 1 1 calc R U . . .
C15 C 0.89747(17) 0.3352(5) 0.20823(19) 0.0488(11) Uani 1 1 d . . . . .
H15 H 0.913941 0.270765 0.197187 0.059 Uiso 1 1 calc R U . . .
C16 C 0.87429(15) 0.3329(4) 0.25683(17) 0.0388(9) Uani 1 1 d . . . . .
H16 H 0.874281 0.266225 0.277646 0.047 Uiso 1 1 calc R U . . .
C17 C 0.78528(13) 0.3108(3) 0.33783(17) 0.0335(8) Uani 1 1 d . . . . .
C18 C 0.74350(18) 0.3155(4) 0.3027(3) 0.0603(15) Uani 1 1 d . . . . .
H18 H 0.736987 0.380051 0.281137 0.072 Uiso 1 1 calc R U . . .
C19 C 0.71134(19) 0.2241(5) 0.2997(3) 0.0712(18) Uani 1 1 d . . . . .
H19 H 0.683249 0.227813 0.276235 0.085 Uiso 1 1 calc R U . . .
C20 C 0.72077(16) 0.1289(4) 0.3311(3) 0.0555(13) Uani 1 1 d . . . . .
H20 H 0.698803 0.068471 0.329306 0.067 Uiso 1 1 calc R U . . .
C21 C 0.76213(18) 0.1219(4) 0.3648(2) 0.0547(12) Uani 1 1 d . . . . .
H21 H 0.768933 0.055886 0.385291 0.066 Uiso 1 1 calc R U . . .
C22 C 0.79428(16) 0.2138(4) 0.3687(2) 0.0448(10) Uani 1 1 d . . . . .
H22 H 0.822156 0.209502 0.392536 0.054 Uiso 1 1 calc R U . . .
C23 C 0.78991(14) 0.5584(3) 0.34488(15) 0.0316(7) Uani 1 1 d . . . . .
H23A H 0.776857 0.579726 0.308241 0.038 Uiso 1 1 calc R U . . .
H23B H 0.763060 0.545069 0.367626 0.038 Uiso 1 1 calc R U . . .
C24 C 0.82258(15) 0.6522(3) 0.36953(14) 0.0317(8) Uani 1 1 d . . . . .
H24A H 0.846356 0.673550 0.343968 0.038 Uiso 1 1 calc R U . . .
H24B H 0.803465 0.719244 0.377024 0.038 Uiso 1 1 calc R U . . .
C25 C 0.84708(13) 0.6725(3) 0.46519(14) 0.0287(7) Uani 1 1 d . . . . .
C26 C 0.88440(14) 0.6685(3) 0.56067(14) 0.0291(7) Uani 1 1 d . . . . .
C27 C 0.87882(16) 0.6219(3) 0.61260(15) 0.0354(8) Uani 1 1 d . . . . .
H27 H 0.854875 0.567433 0.617008 0.042 Uiso 1 1 calc R U . . .
C28 C 0.90882(16) 0.6565(4) 0.65752(15) 0.0383(9) Uani 1 1 d . . . . .
H28 H 0.905475 0.622892 0.691645 0.046 Uiso 1 1 calc R U . . .
C29 C 0.94363(15) 0.7399(4) 0.65275(15) 0.0352(8) Uani 1 1 d . . . . .
C30 C 0.94822(14) 0.7876(4) 0.60088(15) 0.0345(8) Uani 1 1 d . . . . .
H30 H 0.971145 0.844648 0.596869 0.041 Uiso 1 1 calc R U . . .
C31 C 0.91931(14) 0.7516(3) 0.55524(15) 0.0332(8) Uani 1 1 d . . . . .
H31 H 0.923391 0.783434 0.520883 0.040 Uiso 1 1 calc R U . . .
C32 C 0.97485(17) 0.7797(4) 0.70252(17) 0.0455(10) Uani 1 1 d . . . . .
H32A H 0.955723 0.825550 0.725456 0.068 Uiso 1 1 calc R U . . .
H32B H 1.001391 0.824388 0.690831 0.068 Uiso 1 1 calc R U . . .
H32C H 0.987320 0.714573 0.722961 0.068 Uiso 1 1 calc R U . . .
C33 C 0.81535(16) 0.8549(4) 0.50127(15) 0.0378(9) Uani 1 1 d . . . . .
C34 C 0.77992(19) 0.8114(4) 0.53202(18) 0.0493(11) Uani 1 1 d . . . . .
H34 H 0.771219 0.734676 0.529098 0.059 Uiso 1 1 calc R U . . .
C35 C 0.7573(2) 0.8833(5) 0.5676(2) 0.0655(16) Uani 1 1 d . . . . .
H35 H 0.732700 0.854779 0.587858 0.079 Uiso 1 1 calc R U . . .
C36 C 0.7709(3) 0.9989(5) 0.5733(2) 0.0665(17) Uani 1 1 d . . . . .
C37 C 0.8060(2) 1.0407(5) 0.5412(2) 0.0662(16) Uani 1 1 d . . . . .
H37 H 0.814758 1.117382 0.543853 0.079 Uiso 1 1 calc R U . . .
C38 C 0.8283(2) 0.9709(4) 0.5055(2) 0.0560(13) Uani 1 1 d . . . . .
H38 H 0.851936 1.000335 0.484188 0.067 Uiso 1 1 calc R U . . .
C39 C 0.7477(3) 1.0767(6) 0.6142(3) 0.098(3) Uani 1 1 d . . . . .
H39A H 0.717659 1.043843 0.623830 0.148 Uiso 1 1 calc R U . . .
H39B H 0.741641 1.150417 0.597748 0.148 Uiso 1 1 calc R U . . .
H39C H 0.769315 1.084874 0.646689 0.148 Uiso 1 1 calc R U . . .
Os51 Os 0.38516(2) 0.38242(2) 0.64756(2) 0.02941(4) Uani 1 1 d . . . . .
HA H 0.336301 0.444787 0.663528 0.044 Uiso 0.851(5) 1 d R U P B 1
Cl51 Cl 0.3171(2) 0.4863(6) 0.6601(3) 0.041(2) Uani 0.149(5) 1 d . . P B 2
P51 P 0.34324(3) 0.21796(8) 0.66039(4) 0.02920(18) Uani 1 1 d . . . . .
N51 N 0.35318(12) 0.3601(3) 0.56646(13) 0.0327(7) Uani 1 1 d . . . . .
N52 N 0.33499(14) 0.5494(3) 0.55192(15) 0.0410(8) Uani 1 1 d . . . . .
H52 H 0.323251 0.553511 0.583609 0.049 Uiso 1 1 calc R U . . .
N53 N 0.33477(15) 0.4241(3) 0.47648(15) 0.0446(9) Uani 1 1 d . . . . .
H53 H 0.352061 0.370649 0.463541 0.053 Uiso 1 1 calc R U . . .
C61 C 0.29649(14) 0.2179(3) 0.70888(17) 0.0350(8) Uani 1 1 d . . . . .
C62 C 0.25407(14) 0.1548(3) 0.70077(18) 0.0373(8) Uani 1 1 d . . . . .
H62 H 0.248617 0.110942 0.669067 0.045 Uiso 1 1 calc R U . . .
C63 C 0.21955(16) 0.1565(4) 0.7397(2) 0.0508(12) Uani 1 1 d . . . . .
H63 H 0.191139 0.114198 0.733793 0.061 Uiso 1 1 calc R U . . .
C64 C 0.2272(2) 0.2197(5) 0.7862(2) 0.0658(16) Uani 1 1 d . . . . .
H64 H 0.204360 0.219962 0.812349 0.079 Uiso 1 1 calc R U . . .
C65 C 0.2684(3) 0.2826(6) 0.7943(2) 0.0740(18) Uani 1 1 d . . . . .
H65 H 0.273496 0.325947 0.826232 0.089 Uiso 1 1 calc R U . . .
C66 C 0.3034(2) 0.2834(5) 0.7558(2) 0.0546(12) Uani 1 1 d . . . . .
H66 H 0.331170 0.327895 0.761694 0.066 Uiso 1 1 calc R U . . .
C67 C 0.37801(15) 0.0884(3) 0.67893(19) 0.0391(9) Uani 1 1 d . . . . .
C68 C 0.39590(17) 0.0192(4) 0.6398(2) 0.0456(10) Uani 1 1 d . . . . .
H68 H 0.389415 0.036633 0.602715 0.055 Uiso 1 1 calc R U . . .
C69 C 0.42344(19) -0.0763(4) 0.6545(2) 0.0558(13) Uani 1 1 d . . . . .
H69 H 0.434378 -0.124058 0.627494 0.067 Uiso 1 1 calc R U . . .
C70 C 0.43467(19) -0.1005(4) 0.7098(3) 0.0575(13) Uani 1 1 d . . . . .
H70 H 0.453674 -0.163776 0.719886 0.069 Uiso 1 1 calc R U . . .
C71 C 0.4178(2) -0.0312(4) 0.7493(2) 0.0570(13) Uani 1 1 d . . . . .
H71 H 0.425325 -0.047789 0.786342 0.068 Uiso 1 1 calc R U . . .
C72 C 0.38942(18) 0.0638(4) 0.73481(19) 0.0455(10) Uani 1 1 d . . . . .
H72 H 0.378087 0.110698 0.761911 0.055 Uiso 1 1 calc R U . . .
C73 C 0.31244(14) 0.1870(3) 0.59276(16) 0.0337(8) Uani 1 1 d . . . . .
H73A H 0.310100 0.105018 0.587019 0.040 Uiso 1 1 calc R U . . .
H73B H 0.279903 0.218721 0.590275 0.040 Uiso 1 1 calc R U . . .
C74 C 0.34265(14) 0.2415(3) 0.54946(15) 0.0328(8) Uani 1 1 d . . . . .
H74A H 0.372677 0.199451 0.546896 0.039 Uiso 1 1 calc R U . . .
H74B H 0.324726 0.240270 0.513674 0.039 Uiso 1 1 calc R U . . .
C75 C 0.34135(15) 0.4427(3) 0.53189(17) 0.0359(8) Uani 1 1 d . . . . .
C76 C 0.34542(16) 0.6549(4) 0.52676(18) 0.0405(9) Uani 1 1 d . . . . .
C77 C 0.38103(19) 0.6661(5) 0.4906(3) 0.0637(15) Uani 1 1 d . . . . .
H77 H 0.398569 0.602611 0.480421 0.076 Uiso 1 1 calc R U . . .
C78 C 0.3905(2) 0.7737(6) 0.4694(3) 0.0738(18) Uani 1 1 d . . . . .
H78 H 0.415020 0.781341 0.445394 0.089 Uiso 1 1 calc R U . . .
C79 C 0.3647(2) 0.8691(4) 0.4828(3) 0.0642(15) Uani 1 1 d . . . . .
C80 C 0.3281(3) 0.8553(4) 0.5176(3) 0.0680(16) Uani 1 1 d . . . . .
H80 H 0.309598 0.918171 0.526369 0.082 Uiso 1 1 calc R U . . .
C81 C 0.3184(2) 0.7494(4) 0.5397(2) 0.0535(12) Uani 1 1 d . . . . .
H81 H 0.293678 0.741825 0.563324 0.064 Uiso 1 1 calc R U . . .
C82 C 0.3760(3) 0.9860(5) 0.4594(3) 0.101(3) Uani 1 1 d . . . . .
H82A H 0.377060 0.980423 0.420208 0.151 Uiso 1 1 calc R U . . .
H82B H 0.406909 1.011960 0.475390 0.151 Uiso 1 1 calc R U . . .
H82C H 0.351227 1.039276 0.467974 0.151 Uiso 1 1 calc R U . . .
C83 C 0.30294(17) 0.4821(3) 0.43796(17) 0.0400(9) Uani 1 1 d . . . . .
C84 C 0.3130(2) 0.4793(4) 0.3830(2) 0.0554(13) Uani 1 1 d . . . . .
H84 H 0.341117 0.443811 0.372698 0.067 Uiso 1 1 calc R U . . .
C85 C 0.2811(2) 0.5296(5) 0.3435(2) 0.0610(14) Uani 1 1 d . . . . .
H85 H 0.288076 0.526947 0.306761 0.073 Uiso 1 1 calc R U . . .
C86 C 0.2397(2) 0.5831(4) 0.3574(2) 0.0607(15) Uani 1 1 d . . . . .
C87 C 0.23040(18) 0.5858(4) 0.4123(2) 0.0557(13) Uani 1 1 d . . . . .
H87 H 0.202687 0.623018 0.422552 0.067 Uiso 1 1 calc R U . . .
C88 C 0.26130(16) 0.5343(4) 0.4530(2) 0.0455(10) Uani 1 1 d . . . . .
H88 H 0.253866 0.535290 0.489592 0.055 Uiso 1 1 calc R U . . .
C89 C 0.2047(3) 0.6364(6) 0.3140(3) 0.086(2) Uani 1 1 d . . . . .
H89A H 0.175090 0.592985 0.310917 0.129 Uiso 1 1 calc R U . . .
H89B H 0.218936 0.636421 0.279208 0.129 Uiso 1 1 calc R U . . .
H89C H 0.197769 0.713555 0.324336 0.129 Uiso 1 1 calc R U . . .
Sb1 Sb 0.44888(2) 0.27335(2) 0.39202(2) 0.04175(7) Uani 1 1 d . . . . .
F1 F 0.45922(15) 0.1170(3) 0.3924(2) 0.1008(16) Uani 1 1 d . . . . .
F2 F 0.43760(12) 0.4303(2) 0.39084(12) 0.0557(7) Uani 1 1 d . . . . .
F3 F 0.48282(12) 0.2867(3) 0.32822(12) 0.0619(8) Uani 1 1 d . . . . .
F4 F 0.41189(13) 0.2623(3) 0.45291(14) 0.0700(9) Uani 1 1 d . . . . .
F5 F 0.50577(12) 0.2952(3) 0.43564(14) 0.0733(10) Uani 1 1 d . . . . .
F6 F 0.39138(12) 0.2517(3) 0.34760(16) 0.0786(10) Uani 1 1 d . . . . .
Sb2 Sb 0.92182(2) 0.93475(2) 0.35231(2) 0.04277(7) Uani 1 1 d . . . . .
F7 F 0.85702(10) 0.9416(2) 0.37163(11) 0.0519(7) Uani 1 1 d . . . . .
F9 F 0.92791(9) 0.8005(2) 0.39418(11) 0.0437(6) Uani 1 1 d . . . . .
F8A F 0.9858(3) 0.9121(8) 0.3287(4) 0.069(2) Uani 0.696(4) 1 d . . P A 1
F10A F 0.9123(3) 1.0822(5) 0.3200(3) 0.075(2) Uani 0.696(4) 1 d . . P A 1
F11A F 0.9460(4) 1.0206(7) 0.4090(4) 0.083(3) Uani 0.696(4) 1 d . . P A 1
F12A F 0.9014(4) 0.8634(7) 0.2909(4) 0.063(2) Uani 0.696(4) 1 d . . P A 1
F8B F 0.9846(7) 0.9487(14) 0.3489(7) 0.055(4) Uani 0.304(4) 1 d . . P A 2
F10B F 0.9115(7) 1.0408(11) 0.2977(6) 0.059(4) Uani 0.304(4) 1 d . . P A 2
F11B F 0.9300(8) 1.0088(17) 0.4277(7) 0.062(5) Uani 0.304(4) 1 d . . P A 2
F12B F 0.8985(7) 0.8182(13) 0.2924(10) 0.043(3) Uani 0.304(4) 1 d . . P A 2
C51A C 0.4624(5) 0.3402(16) 0.6322(7) 0.039(3) Uani 0.436(9) 1 d . . P B 1
C52A C 0.4522(4) 0.3061(11) 0.6858(6) 0.027(2) Uani 0.436(9) 1 d . . P B 1
H52A H 0.456993 0.229576 0.695013 0.033 Uiso 0.436(9) 1 calc R U P B 1
C53A C 0.4356(6) 0.3785(17) 0.7264(5) 0.030(3) Uani 0.436(9) 1 d . . P B 1
H53A H 0.432648 0.354995 0.762452 0.036 Uiso 0.436(9) 1 calc R U P B 1
C54A C 0.4232(7) 0.4953(17) 0.7068(7) 0.024(3) Uani 0.436(9) 1 d . . P B 1
C55A C 0.4329(6) 0.5315(17) 0.6535(8) 0.033(4) Uani 0.436(9) 1 d . . P B 1
H55A H 0.427302 0.606837 0.642560 0.040 Uiso 0.436(9) 1 calc R U P B 1
C56A C 0.4515(6) 0.451(2) 0.6167(6) 0.042(4) Uani 0.436(9) 1 d . . P B 1
H56A H 0.456367 0.473502 0.580945 0.051 Uiso 0.436(9) 1 calc R U P B 1
C57A C 0.4826(4) 0.2568(13) 0.5918(5) 0.059(4) Uani 0.436(9) 1 d . . P B 1
H57A H 0.517406 0.261551 0.594449 0.089 Uiso 0.436(9) 1 calc R U P B 1
H57B H 0.470303 0.275825 0.555012 0.089 Uiso 0.436(9) 1 calc R U P B 1
H57C H 0.472879 0.180494 0.600389 0.089 Uiso 0.436(9) 1 calc R U P B 1
C58A C 0.4062(4) 0.5847(8) 0.7482(4) 0.038(2) Uani 0.436(9) 1 d . . P B 1
H58A H 0.392307 0.649105 0.726647 0.045 Uiso 0.436(9) 1 calc R U P B 1
C59A C 0.4508(4) 0.6299(11) 0.7828(5) 0.046(3) Uani 0.436(9) 1 d . . P B 1
H59A H 0.465367 0.568782 0.804523 0.069 Uiso 0.436(9) 1 calc R U P B 1
H59B H 0.441043 0.689653 0.806636 0.069 Uiso 0.436(9) 1 calc R U P B 1
H59C H 0.473883 0.659485 0.758823 0.069 Uiso 0.436(9) 1 calc R U P B 1
C60B C 0.3671(5) 0.5815(12) 0.7740(8) 0.066(4) Uani 0.564(9) 1 d . U P B 2
H60A H 0.359306 0.594715 0.811284 0.099 Uiso 0.564(9) 1 calc R U P B 2
H60B H 0.340499 0.543283 0.754194 0.099 Uiso 0.564(9) 1 calc R U P B 2
H60C H 0.373013 0.653301 0.756635 0.099 Uiso 0.564(9) 1 calc R U P B 2
C51B C 0.4612(5) 0.3962(18) 0.6152(8) 0.054(4) Uani 0.564(9) 1 d . . P B 2
C52B C 0.4630(3) 0.3229(9) 0.6603(8) 0.042(2) Uani 0.564(9) 1 d . . P B 2
H52B H 0.476276 0.250166 0.658162 0.050 Uiso 0.564(9) 1 calc R U P B 2
C53B C 0.4446(5) 0.3606(13) 0.7086(6) 0.039(3) Uani 0.564(9) 1 d . . P B 2
H53B H 0.444270 0.307495 0.736966 0.046 Uiso 0.564(9) 1 calc R U P B 2
C54B C 0.4263(6) 0.4691(14) 0.7196(7) 0.035(3) Uani 0.564(9) 1 d . . P B 2
C55B C 0.4255(6) 0.5457(15) 0.6735(6) 0.039(3) Uani 0.564(9) 1 d . . P B 2
H55B H 0.414198 0.620071 0.677078 0.047 Uiso 0.564(9) 1 calc R U P B 2
C56B C 0.4417(5) 0.5086(15) 0.6224(7) 0.050(3) Uani 0.564(9) 1 d . . P B 2
H56B H 0.439672 0.558684 0.592630 0.060 Uiso 0.564(9) 1 calc R U P B 2
C57B C 0.4763(3) 0.3656(13) 0.5598(4) 0.077(4) Uani 0.564(9) 1 d . . P B 2
H57D H 0.479907 0.284212 0.557369 0.116 Uiso 0.564(9) 1 calc R U P B 2
H57E H 0.506716 0.401893 0.554097 0.116 Uiso 0.564(9) 1 calc R U P B 2
H57F H 0.452081 0.391035 0.532204 0.116 Uiso 0.564(9) 1 calc R U P B 2
C58B C 0.4120(3) 0.5079(6) 0.7741(3) 0.0409(19) Uani 0.564(9) 1 d . . P B 2
H58B H 0.406427 0.439667 0.796068 0.049 Uiso 0.564(9) 1 calc R U P B 2
C59B C 0.4548(3) 0.5735(9) 0.8031(5) 0.052(2) Uani 0.564(9) 1 d . . P B 2
H59D H 0.445455 0.602804 0.837580 0.078 Uiso 0.564(9) 1 calc R U P B 2
H59E H 0.463670 0.635883 0.780209 0.078 Uiso 0.564(9) 1 calc R U P B 2
H59F H 0.481997 0.522961 0.809546 0.078 Uiso 0.564(9) 1 calc R U P B 2
C60A C 0.3667(8) 0.5406(12) 0.7837(9) 0.052(4) Uani 0.436(9) 1 d . U P B 1
H60D H 0.338707 0.518660 0.760414 0.078 Uiso 0.436(9) 1 calc R U P B 1
H60E H 0.357988 0.599752 0.808416 0.078 Uiso 0.436(9) 1 calc R U P B 1
H60F H 0.378768 0.475520 0.804540 0.078 Uiso 0.436(9) 1 calc R U P B 1
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
P1 Os1 H 87.9 . . ?
P1 Os1 Cl1B 83.76(7) . . ?
N1 Os1 H 89.2 . . ?
N1 Os1 Cl1B 85.42(11) . . ?
N1 Os1 P1 80.80(8) . . ?
N1 Os1 C1 135.51(12) . . ?
N1 Os1 C2 169.15(12) . . ?
N1 Os1 C3 139.53(13) . . ?
N1 Os1 C4 105.89(13) . . ?
N1 Os1 C5 90.59(13) . . ?
N1 Os1 C6 103.50(12) . . ?
C1 Os1 H 81.5 . . ?
C1 Os1 Cl1B 86.70(11) . . ?
C1 Os1 P1 141.46(10) . . ?
C1 Os1 C4 79.17(13) . . ?
C2 Os1 H 96.0 . . ?
C2 Os1 Cl1B 100.27(12) . . ?
C2 Os1 P1 108.86(10) . . ?
C2 Os1 C1 36.94(13) . . ?
C2 Os1 C4 67.19(14) . . ?
C2 Os1 C6 66.36(13) . . ?
C3 Os1 H 131.0 . . ?
C3 Os1 Cl1B 134.29(12) . . ?
C3 Os1 P1 94.25(10) . . ?
C3 Os1 C1 66.89(14) . . ?
C3 Os1 C2 37.48(14) . . ?
C3 Os1 C4 36.89(14) . . ?
C3 Os1 C5 66.12(14) . . ?
C3 Os1 C6 78.48(14) . . ?
C4 Os1 H 160.6 . . ?
C4 Os1 Cl1B 165.76(11) . . ?
C4 Os1 P1 106.25(10) . . ?
C5 Os1 H 134.0 . . ?
C5 Os1 Cl1B 137.42(12) . . ?
C5 Os1 P1 137.36(10) . . ?
C5 Os1 C1 67.11(13) . . ?
C5 Os1 C2 78.96(13) . . ?
C5 Os1 C4 36.54(14) . . ?
C5 Os1 C6 37.64(13) . . ?
C6 Os1 H 98.2 . . ?
C6 Os1 Cl1B 102.56(12) . . ?
C6 Os1 P1 172.52(10) . . ?
C6 Os1 C1 36.73(13) . . ?
C6 Os1 C4 66.82(14) . . ?
C11 P1 Os1 117.05(12) . . ?
C11 P1 C17 103.01(18) . . ?
C11 P1 C23 106.04(18) . . ?
C17 P1 Os1 119.54(14) . . ?
C17 P1 C23 106.09(18) . . ?
C23 P1 Os1 103.98(12) . . ?
C24 N1 Os1 116.5(2) . . ?
C25 N1 Os1 125.4(2) . . ?
C25 N1 C24 118.1(3) . . ?
C25 N2 H2 116.6 . . ?
C25 N2 C26 126.7(3) . . ?
C26 N2 H2 116.6 . . ?
C25 N3 H3 116.4 . . ?
C25 N3 C33 127.3(3) . . ?
C33 N3 H3 116.4 . . ?
C2 C1 Os1 69.78(19) . . ?
C2 C1 C6 118.6(3) . . ?
C2 C1 C8 117.9(3) . . ?
C6 C1 Os1 71.01(19) . . ?
C6 C1 C8 123.5(4) . . ?
C8 C1 Os1 130.0(3) . . ?
Os1 C2 H2A 128.5 . . ?
C1 C2 Os1 73.3(2) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 Os1 70.4(2) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2A 120.0 . . ?
Os1 C3 H3A 126.4 . . ?
C2 C3 Os1 72.1(2) . . ?
C2 C3 H3A 118.6 . . ?
C2 C3 C4 122.7(3) . . ?
C4 C3 Os1 74.8(2) . . ?
C4 C3 H3A 118.6 . . ?
C3 C4 Os1 68.3(2) . . ?
C3 C4 C7 120.2(4) . . ?
C5 C4 Os1 69.1(2) . . ?
C5 C4 C3 116.5(3) . . ?
C5 C4 C7 123.3(4) . . ?
C7 C4 Os1 132.4(3) . . ?
Os1 C5 H5 126.0 . . ?
C4 C5 Os1 74.4(2) . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.2(3) . . ?
C6 C5 Os1 72.6(2) . . ?
C6 C5 H5 118.9 . . ?
Os1 C6 H6 130.3 . . ?
C1 C6 Os1 72.26(19) . . ?
C1 C6 C5 119.7(3) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 Os1 69.8(2) . . ?
C5 C6 H6 120.1 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C8 H8 108.0 . . ?
C1 C8 C9 108.9(3) . . ?
C9 C8 H8 108.0 . . ?
C10 C8 C1 113.5(4) . . ?
C10 C8 H8 108.0 . . ?
C10 C8 C9 110.3(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 122.2(3) . . ?
C12 C11 C16 118.7(4) . . ?
C16 C11 P1 118.9(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.1(5) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.3(4) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C18 C17 P1 120.1(3) . . ?
C22 C17 P1 121.2(3) . . ?
C22 C17 C18 118.7(4) . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(5) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(5) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 120.8(4) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
P1 C23 H23A 110.3 . . ?
P1 C23 H23B 110.3 . . ?
H23A C23 H23B 108.6 . . ?
C24 C23 P1 106.9(2) . . ?
C24 C23 H23A 110.3 . . ?
C24 C23 H23B 110.3 . . ?
N1 C24 C23 108.1(3) . . ?
N1 C24 H24A 110.1 . . ?
N1 C24 H24B 110.1 . . ?
C23 C24 H24A 110.1 . . ?
C23 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
N1 C25 N2 119.3(3) . . ?
N1 C25 N3 122.0(3) . . ?
N2 C25 N3 118.7(3) . . ?
C27 C26 N2 117.9(3) . . ?
C31 C26 N2 123.0(3) . . ?
C31 C26 C27 119.1(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.4(4) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C30 118.0(3) . . ?
C28 C29 C32 120.7(4) . . ?
C30 C29 C32 121.3(4) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.3(4) . . ?
C31 C30 H30 119.3 . . ?
C26 C31 C30 120.1(3) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N3 121.5(4) . . ?
C34 C33 C38 120.4(4) . . ?
C38 C33 N3 118.0(4) . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.1(5) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 120.9(6) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C39 121.0(6) . . ?
C37 C36 C35 118.6(5) . . ?
C37 C36 C39 120.3(6) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.0(5) . . ?
C38 C37 H37 119.5 . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 119.9(5) . . ?
C37 C38 H38 120.0 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N51 Os51 HA 89.0 . . ?
N51 Os51 Cl51 84.3(2) . . ?
N51 Os51 C51A 98.8(4) . . ?
N51 Os51 C52A 128.7(4) . . ?
N51 Os51 C54A 147.5(4) . . ?
N51 Os51 C55A 111.6(5) . . ?
N51 Os51 C56A 91.5(4) . . ?
N51 Os51 C52B 114.7(4) . . ?
N51 Os51 C53B 151.1(4) . . ?
N51 Os51 C54B 158.5(4) . . ?
N51 Os51 C55B 121.6(4) . . ?
N51 Os51 C56B 94.4(4) . . ?
C51A Os51 HA 164.7 . . ?
C52A Os51 HA 141.0 . . ?
C52A Os51 C51A 37.0(4) . . ?
C54A Os51 HA 86.4 . . ?
C54A Os51 C51A 80.0(6) . . ?
C54A Os51 C52A 67.3(6) . . ?
C54A Os51 C55A 37.8(6) . . ?
C54A Os51 C56A 68.2(7) . . ?
C55A Os51 HA 97.8 . . ?
C55A Os51 C51A 67.1(6) . . ?
C55A Os51 C52A 79.1(6) . . ?
C56A Os51 HA 131.2 . . ?
C56A Os51 C51A 36.1(5) . . ?
C56A Os51 C52A 66.0(5) . . ?
C56A Os51 C55A 38.1(6) . . ?
C52B Os51 Cl51 158.8(4) . . ?
C52B Os51 C54B 67.2(6) . . ?
C52B Os51 C55B 77.3(5) . . ?
C52B Os51 C56B 64.5(5) . . ?
C53B Os51 Cl51 124.5(5) . . ?
C53B Os51 C52B 36.6(4) . . ?
C53B Os51 C54B 36.9(6) . . ?
C53B Os51 C55B 64.8(6) . . ?
C53B Os51 C56B 76.0(5) . . ?
C54B Os51 Cl51 91.7(5) . . ?
C54B Os51 C55B 36.9(4) . . ?
C54B Os51 C56B 66.5(6) . . ?
C55B Os51 Cl51 84.6(5) . . ?
C56B Os51 Cl51 106.3(5) . . ?
C56B Os51 C55B 36.5(5) . . ?
C61 P51 Os51 118.87(14) . . ?
C61 P51 C67 102.99(19) . . ?
C61 P51 C73 106.24(18) . . ?
C67 P51 Os51 118.02(14) . . ?
C67 P51 C73 104.9(2) . . ?
C73 P51 Os51 104.51(13) . . ?
C74 N51 Os51 116.0(2) . . ?
C75 N51 Os51 125.2(3) . . ?
C75 N51 C74 118.8(3) . . ?
C75 N52 H52 116.2 . . ?
C75 N52 C76 127.6(4) . . ?
C76 N52 H52 116.2 . . ?
C75 N53 H53 116.2 . . ?
C75 N53 C83 127.6(4) . . ?
C83 N53 H53 116.2 . . ?
C62 C61 P51 122.8(3) . . ?
C66 C61 P51 118.6(3) . . ?
C66 C61 C62 118.6(4) . . ?
C61 C62 H62 119.7 . . ?
C61 C62 C63 120.6(4) . . ?
C63 C62 H62 119.7 . . ?
C62 C63 H63 119.9 . . ?
C64 C63 C62 120.2(5) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 120.1 . . ?
C63 C64 C65 119.7(5) . . ?
C65 C64 H64 120.1 . . ?
C64 C65 H65 119.4 . . ?
C64 C65 C66 121.3(6) . . ?
C66 C65 H65 119.4 . . ?
C61 C66 C65 119.6(5) . . ?
C61 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C68 C67 P51 121.8(3) . . ?
C68 C67 C72 119.1(4) . . ?
C72 C67 P51 119.0(3) . . ?
C67 C68 H68 119.5 . . ?
C67 C68 C69 121.1(5) . . ?
C69 C68 H68 119.5 . . ?
C68 C69 H69 120.2 . . ?
C68 C69 C70 119.7(5) . . ?
C70 C69 H69 120.2 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0(4) . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 119.7 . . ?
C70 C71 C72 120.6(5) . . ?
C72 C71 H71 119.7 . . ?
C67 C72 H72 120.2 . . ?
C71 C72 C67 119.5(5) . . ?
C71 C72 H72 120.2 . . ?
P51 C73 H73A 110.3 . . ?
P51 C73 H73B 110.3 . . ?
H73A C73 H73B 108.5 . . ?
C74 C73 P51 107.2(3) . . ?
C74 C73 H73A 110.3 . . ?
C74 C73 H73B 110.3 . . ?
N51 C74 C73 107.8(3) . . ?
N51 C74 H74A 110.1 . . ?
N51 C74 H74B 110.1 . . ?
C73 C74 H74A 110.1 . . ?
C73 C74 H74B 110.1 . . ?
H74A C74 H74B 108.5 . . ?
N51 C75 N52 118.8(4) . . ?
N51 C75 N53 121.8(4) . . ?
N52 C75 N53 119.4(4) . . ?
C77 C76 N52 122.5(4) . . ?
C77 C76 C81 119.6(4) . . ?
C81 C76 N52 117.9(4) . . ?
C76 C77 H77 120.4 . . ?
C76 C77 C78 119.1(5) . . ?
C78 C77 H77 120.4 . . ?
C77 C78 H78 119.0 . . ?
C79 C78 C77 122.0(6) . . ?
C79 C78 H78 119.0 . . ?
C78 C79 C82 121.0(6) . . ?
C80 C79 C78 117.9(5) . . ?
C80 C79 C82 121.0(6) . . ?
C79 C80 H80 119.5 . . ?
C79 C80 C81 121.1(5) . . ?
C81 C80 H80 119.5 . . ?
C76 C81 C80 120.3(5) . . ?
C76 C81 H81 119.9 . . ?
C80 C81 H81 119.9 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C84 C83 N53 118.0(4) . . ?
C88 C83 N53 122.0(4) . . ?
C88 C83 C84 119.9(4) . . ?
C83 C84 H84 120.1 . . ?
C85 C84 C83 119.7(5) . . ?
C85 C84 H84 120.1 . . ?
C84 C85 H85 119.2 . . ?
C86 C85 C84 121.6(5) . . ?
C86 C85 H85 119.2 . . ?
C85 C86 C87 117.9(4) . . ?
C85 C86 C89 121.3(6) . . ?
C87 C86 C89 120.7(6) . . ?
C86 C87 H87 119.0 . . ?
C86 C87 C88 121.9(5) . . ?
C88 C87 H87 119.0 . . ?
C83 C88 C87 118.9(5) . . ?
C83 C88 H88 120.5 . . ?
C87 C88 H88 120.5 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
F1 Sb1 F2 179.1(2) . . ?
F1 Sb1 F3 90.03(17) . . ?
F1 Sb1 F4 91.18(16) . . ?
F1 Sb1 F6 89.6(2) . . ?
F2 Sb1 F3 89.90(14) . . ?
F2 Sb1 F4 88.84(14) . . ?
F2 Sb1 F6 89.47(16) . . ?
F4 Sb1 F3 176.67(16) . . ?
F4 Sb1 F6 87.66(17) . . ?
F5 Sb1 F1 90.6(2) . . ?
F5 Sb1 F2 90.36(16) . . ?
F5 Sb1 F3 90.52(15) . . ?
F5 Sb1 F4 92.57(17) . . ?
F5 Sb1 F6 179.72(18) . . ?
F6 Sb1 F3 89.25(16) . . ?
F7 Sb2 F8A 173.6(3) . . ?
F7 Sb2 F10A 87.7(3) . . ?
F7 Sb2 F11B 78.5(6) . . ?
F7 Sb2 F12B 87.2(6) . . ?
F9 Sb2 F7 87.05(11) . . ?
F9 Sb2 F8A 90.0(3) . . ?
F9 Sb2 F10A 170.9(3) . . ?
F9 Sb2 F11B 82.3(5) . . ?
F9 Sb2 F12B 80.9(6) . . ?
F10A Sb2 F8A 95.9(4) . . ?
F11A Sb2 F7 95.2(3) . . ?
F11A Sb2 F9 92.1(3) . . ?
F11A Sb2 F8A 90.5(4) . . ?
F11A Sb2 F10A 81.0(4) . . ?
F12A Sb2 F7 88.9(4) . . ?
F12A Sb2 F9 94.3(3) . . ?
F12A Sb2 F8A 85.7(4) . . ?
F12A Sb2 F10A 93.0(4) . . ?
F12A Sb2 F11A 172.5(4) . . ?
F8B Sb2 F7 166.0(5) . . ?
F8B Sb2 F9 93.1(6) . . ?
F8B Sb2 F10B 90.2(8) . . ?
F8B Sb2 F11B 87.6(8) . . ?
F8B Sb2 F12B 106.7(8) . . ?
F10B Sb2 F7 93.1(6) . . ?
F10B Sb2 F9 165.7(5) . . ?
F10B Sb2 F11B 111.7(7) . . ?
F10B Sb2 F12B 84.9(7) . . ?
F11B Sb2 F12B 158.4(7) . . ?
C52A C51A Os51 69.7(7) . . ?
C52A C51A C57A 121.6(17) . . ?
C56A C51A Os51 69.4(9) . . ?
C56A C51A C52A 117.7(15) . . ?
C56A C51A C57A 120.6(16) . . ?
C57A C51A Os51 130.4(9) . . ?
Os51 C52A H52A 126.3 . . ?
C51A C52A Os51 73.2(7) . . ?
C51A C52A H52A 117.4 . . ?
C53A C52A Os51 75.2(9) . . ?
C53A C52A C51A 125.3(14) . . ?
C53A C52A H52A 117.4 . . ?
Os51 C53A H53A 135.0 . . ?
C52A C53A Os51 68.4(7) . . ?
C52A C53A H53A 122.9 . . ?
C52A C53A C54A 114.3(13) . . ?
C54A C53A Os51 66.4(10) . . ?
C54A C53A H53A 122.9 . . ?
C53A C54A Os51 75.0(10) . . ?
C53A C54A C58A 119.3(12) . . ?
C55A C54A Os51 71.7(11) . . ?
C55A C54A C53A 121.2(18) . . ?
C55A C54A C58A 118.9(15) . . ?
C58A C54A Os51 133.4(12) . . ?
Os51 C55A H55A 130.5 . . ?
C54A C55A Os51 70.5(11) . . ?
C54A C55A H55A 120.6 . . ?
C54A C55A C56A 118.8(19) . . ?
C56A C55A Os51 70.8(10) . . ?
C56A C55A H55A 120.6 . . ?
Os51 C56A H56A 127.7 . . ?
C51A C56A Os51 74.5(9) . . ?
C51A C56A C55A 122.3(15) . . ?
C51A C56A H56A 118.9 . . ?
C55A C56A Os51 71.1(9) . . ?
C55A C56A H56A 118.9 . . ?
C51A C57A H57A 109.5 . . ?
C51A C57A H57B 109.5 . . ?
C51A C57A H57C 109.5 . . ?
H57A C57A H57B 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C54A C58A H58A 107.2 . . ?
C59A C58A C54A 108.6(11) . . ?
C59A C58A H58A 107.2 . . ?
C60A C58A C54A 113.8(11) . . ?
C60A C58A H58A 107.2 . . ?
C60A C58A C59A 112.5(12) . . ?
C58A C59A H59A 109.5 . . ?
C58A C59A H59B 109.5 . . ?
C58A C59A H59C 109.5 . . ?
H59A C59A H59B 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
H60A C60B H60B 109.5 . . ?
H60A C60B H60C 109.5 . . ?
H60B C60B H60C 109.5 . . ?
C58B C60B H60A 109.5 . . ?
C58B C60B H60B 109.5 . . ?
C58B C60B H60C 109.5 . . ?
C52B C51B Os51 70.5(8) . . ?
C52B C51B C56B 117.3(18) . . ?
C52B C51B C57B 124.9(17) . . ?
C56B C51B Os51 70.3(9) . . ?
C56B C51B C57B 118(2) . . ?
C57B C51B Os51 128.3(8) . . ?
Os51 C52B H52B 130.5 . . ?
C51B C52B Os51 73.9(7) . . ?
C51B C52B H52B 120.7 . . ?
C53B C52B Os51 67.3(7) . . ?
C53B C52B C51B 118.6(12) . . ?
C53B C52B H52B 120.7 . . ?
Os51 C53B H53B 123.1 . . ?
C52B C53B Os51 76.1(6) . . ?
C52B C53B H53B 116.2 . . ?
C52B C53B C54B 127.7(13) . . ?
C54B C53B Os51 76.0(8) . . ?
C54B C53B H53B 116.2 . . ?
C53B C54B Os51 67.1(9) . . ?
C53B C54B C55B 113.6(17) . . ?
C53B C54B C58B 125.0(12) . . ?
C55B C54B Os51 72.2(8) . . ?
C55B C54B C58B 121.2(15) . . ?
C58B C54B Os51 132.8(11) . . ?
Os51 C55B H55B 130.6 . . ?
C54B C55B Os51 70.9(10) . . ?
C54B C55B H55B 119.8 . . ?
C56B C55B Os51 71.3(9) . . ?
C56B C55B C54B 120(2) . . ?
C56B C55B H55B 119.8 . . ?
Os51 C56B H56B 128.2 . . ?
C51B C56B Os51 73.1(9) . . ?
C51B C56B H56B 118.9 . . ?
C55B C56B Os51 72.2(10) . . ?
C55B C56B C51B 122(2) . . ?
C55B C56B H56B 118.9 . . ?
C51B C57B H57D 109.5 . . ?
C51B C57B H57E 109.5 . . ?
C51B C57B H57F 109.5 . . ?
H57D C57B H57E 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
C60B C58B H58B 107.6 . . ?
C60B C58B C59B 108.6(8) . . ?
C54B C58B C60B 116.6(10) . . ?
C54B C58B H58B 107.6 . . ?
C54B C58B C59B 108.5(9) . . ?
C59B C58B H58B 107.6 . . ?
C58B C59B H59D 109.5 . . ?
C58B C59B H59E 109.5 . . ?
C58B C59B H59F 109.5 . . ?
H59D C59B H59E 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C58A C60A H60D 109.5 . . ?
C58A C60A H60E 109.5 . . ?
C58A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 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 H 1.6050 . ?
Os1 Cl1B 2.350(3) . ?
Os1 P1 2.2909(9) . ?
Os1 N1 2.127(3) . ?
Os1 C1 2.257(3) . ?
Os1 C2 2.212(3) . ?
Os1 C3 2.189(4) . ?
Os1 C4 2.273(4) . ?
Os1 C5 2.205(4) . ?
Os1 C6 2.241(3) . ?
P1 C11 1.812(4) . ?
P1 C17 1.811(4) . ?
P1 C23 1.822(4) . ?
N1 C24 1.476(4) . ?
N1 C25 1.308(4) . ?
N2 H2 0.8600 . ?
N2 C25 1.355(4) . ?
N2 C26 1.412(4) . ?
N3 H3 0.8600 . ?
N3 C25 1.368(5) . ?
N3 C33 1.413(5) . ?
C1 C2 1.416(5) . ?
C1 C6 1.417(5) . ?
C1 C8 1.512(5) . ?
C2 H2A 0.9300 . ?
C2 C3 1.414(5) . ?
C3 H3A 0.9300 . ?
C3 C4 1.414(5) . ?
C4 C5 1.405(5) . ?
C4 C7 1.504(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.435(5) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.9800 . ?
C8 C9 1.538(6) . ?
C8 C10 1.500(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.393(6) . ?
C11 C16 1.398(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(6) . ?
C17 C22 1.374(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.388(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.364(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.360(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.394(6) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.516(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C26 C27 1.396(5) . ?
C26 C31 1.382(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.380(6) . ?
C29 C30 1.395(6) . ?
C29 C32 1.508(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.385(5) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.373(7) . ?
C33 C38 1.405(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.389(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.407(9) . ?
C36 C37 1.379(9) . ?
C36 C39 1.524(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.370(7) . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
Os51 HA 1.6065 . ?
Os51 Cl51 2.277(7) . ?
Os51 N51 2.119(3) . ?
Os51 C51A 2.246(13) . ?
Os51 C52A 2.200(10) . ?
Os51 C54A 2.17(2) . ?
Os51 C55A 2.185(18) . ?
Os51 C56A 2.181(16) . ?
Os51 C52B 2.258(9) . ?
Os51 C53B 2.146(13) . ?
Os51 C54B 2.260(17) . ?
Os51 C55B 2.276(16) . ?
Os51 C56B 2.266(13) . ?
P51 C61 1.812(4) . ?
P51 C67 1.833(4) . ?
P51 C73 1.833(4) . ?
N51 C74 1.470(5) . ?
N51 C75 1.308(5) . ?
N52 H52 0.8600 . ?
N52 C75 1.356(5) . ?
N52 C76 1.417(5) . ?
N53 H53 0.8600 . ?
N53 C75 1.366(5) . ?
N53 C83 1.411(5) . ?
C61 C62 1.386(6) . ?
C61 C66 1.376(6) . ?
C62 H62 0.9300 . ?
C62 C63 1.393(6) . ?
C63 H63 0.9300 . ?
C63 C64 1.354(8) . ?
C64 H64 0.9300 . ?
C64 C65 1.357(9) . ?
C65 H65 0.9300 . ?
C65 C66 1.395(7) . ?
C66 H66 0.9300 . ?
C67 C68 1.370(6) . ?
C67 C72 1.404(6) . ?
C68 H68 0.9300 . ?
C68 C69 1.383(6) . ?
C69 H69 0.9300 . ?
C69 C70 1.388(8) . ?
C70 H70 0.9300 . ?
C70 C71 1.367(8) . ?
C71 H71 0.9300 . ?
C71 C72 1.390(6) . ?
C72 H72 0.9300 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.531(5) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C76 C77 1.373(7) . ?
C76 C81 1.382(7) . ?
C77 H77 0.9300 . ?
C77 C78 1.393(8) . ?
C78 H78 0.9300 . ?
C78 C79 1.376(9) . ?
C79 C80 1.374(8) . ?
C79 C82 1.522(8) . ?
C80 H80 0.9300 . ?
C80 C81 1.385(7) . ?
C81 H81 0.9300 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 C84 1.387(7) . ?
C83 C88 1.375(7) . ?
C84 H84 0.9300 . ?
C84 C85 1.386(6) . ?
C85 H85 0.9300 . ?
C85 C86 1.367(9) . ?
C86 C87 1.382(8) . ?
C86 C89 1.514(6) . ?
C87 H87 0.9300 . ?
C87 C88 1.394(6) . ?
C88 H88 0.9300 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
Sb1 F1 1.851(3) . ?
Sb1 F2 1.862(3) . ?
Sb1 F3 1.879(3) . ?
Sb1 F4 1.866(3) . ?
Sb1 F5 1.848(3) . ?
Sb1 F6 1.871(3) . ?
Sb2 F7 1.885(3) . ?
Sb2 F9 1.873(2) . ?
Sb2 F8A 1.916(8) . ?
Sb2 F10A 1.906(6) . ?
Sb2 F11A 1.796(9) . ?
Sb2 F12A 1.769(10) . ?
Sb2 F8B 1.748(19) . ?
Sb2 F10B 1.826(14) . ?
Sb2 F11B 2.028(18) . ?
Sb2 F12B 2.064(19) . ?
C51A C52A 1.413(16) . ?
C51A C56A 1.37(2) . ?
C51A C57A 1.520(19) . ?
C52A H52A 0.9300 . ?
C52A C53A 1.403(15) . ?
C53A H53A 0.9300 . ?
C53A C54A 1.48(2) . ?
C54A C55A 1.41(2) . ?
C54A C58A 1.55(2) . ?
C55A H55A 0.9300 . ?
C55A C56A 1.42(2) . ?
C56A H56A 0.9300 . ?
C57A H57A 0.9600 . ?
C57A H57B 0.9600 . ?
C57A H57C 0.9600 . ?
C58A H58A 0.9800 . ?
C58A C59A 1.534(14) . ?
C58A C60A 1.53(2) . ?
C59A H59A 0.9600 . ?
C59A H59B 0.9600 . ?
C59A H59C 0.9600 . ?
C60B H60A 0.9600 . ?
C60B H60B 0.9600 . ?
C60B H60C 0.9600 . ?
C60B C58B 1.509(16) . ?
C51B C52B 1.39(2) . ?
C51B C56B 1.435(19) . ?
C51B C57B 1.48(2) . ?
C52B H52B 0.9300 . ?
C52B C53B 1.387(16) . ?
C53B H53B 0.9300 . ?
C53B C54B 1.40(2) . ?
C54B C55B 1.436(17) . ?
C54B C58B 1.48(2) . ?
C55B H55B 0.9300 . ?
C55B C56B 1.423(18) . ?
C56B H56B 0.9300 . ?
C57B H57D 0.9600 . ?
C57B H57E 0.9600 . ?
C57B H57F 0.9600 . ?
C58B H58B 0.9800 . ?
C58B C59B 1.536(10) . ?
C59B H59D 0.9600 . ?
C59B H59E 0.9600 . ?
C59B H59F 0.9600 . ?
C60A H60D 0.9600 . ?
C60A H60E 0.9600 . ?
C60A H60F 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Os1 P1 C11 C12 -100.0(3) . . . . ?
Os1 P1 C11 C16 75.2(3) . . . . ?
Os1 P1 C17 C18 161.3(4) . . . . ?
Os1 P1 C17 C22 -19.4(4) . . . . ?
Os1 P1 C23 C24 32.1(3) . . . . ?
Os1 N1 C24 C23 50.4(4) . . . . ?
Os1 N1 C25 N2 -22.0(5) . . . . ?
Os1 N1 C25 N3 159.3(3) . . . . ?
Os1 C1 C2 C3 54.7(3) . . . . ?
Os1 C1 C6 C5 -53.1(3) . . . . ?
Os1 C1 C8 C9 158.2(3) . . . . ?
Os1 C1 C8 C10 -78.5(5) . . . . ?
Os1 C2 C3 C4 57.7(3) . . . . ?
Os1 C3 C4 C5 51.1(3) . . . . ?
Os1 C3 C4 C7 -127.5(3) . . . . ?
Os1 C4 C5 C6 57.1(3) . . . . ?
Os1 C5 C6 C1 54.3(3) . . . . ?
P1 C11 C12 C13 174.8(3) . . . . ?
P1 C11 C16 C15 -172.9(3) . . . . ?
P1 C17 C18 C19 -179.8(5) . . . . ?
P1 C17 C22 C21 -179.3(4) . . . . ?
P1 C23 C24 N1 -51.4(4) . . . . ?
N2 C26 C27 C28 175.0(4) . . . . ?
N2 C26 C31 C30 -176.5(3) . . . . ?
N3 C33 C34 C35 -176.4(4) . . . . ?
N3 C33 C38 C37 177.3(5) . . . . ?
C1 C2 C3 Os1 -56.1(3) . . . . ?
C1 C2 C3 C4 1.6(5) . . . . ?
C2 C1 C6 Os1 52.8(3) . . . . ?
C2 C1 C6 C5 -0.3(5) . . . . ?
C2 C1 C8 C9 72.0(5) . . . . ?
C2 C1 C8 C10 -164.7(4) . . . . ?
C2 C3 C4 Os1 -56.4(3) . . . . ?
C2 C3 C4 C5 -5.3(5) . . . . ?
C2 C3 C4 C7 176.1(4) . . . . ?
C3 C4 C5 Os1 -50.8(3) . . . . ?
C3 C4 C5 C6 6.3(5) . . . . ?
C4 C5 C6 Os1 -57.9(3) . . . . ?
C4 C5 C6 C1 -3.7(5) . . . . ?
C6 C1 C2 Os1 -53.4(3) . . . . ?
C6 C1 C2 C3 1.3(5) . . . . ?
C6 C1 C8 C9 -109.2(4) . . . . ?
C6 C1 C8 C10 14.1(6) . . . . ?
C7 C4 C5 Os1 127.8(4) . . . . ?
C7 C4 C5 C6 -175.1(4) . . . . ?
C8 C1 C2 Os1 125.5(3) . . . . ?
C8 C1 C2 C3 -179.8(3) . . . . ?
C8 C1 C6 Os1 -126.0(4) . . . . ?
C8 C1 C6 C5 -179.1(3) . . . . ?
C11 P1 C17 C18 -66.9(4) . . . . ?
C11 P1 C17 C22 112.5(4) . . . . ?
C11 P1 C23 C24 -91.9(3) . . . . ?
C11 C12 C13 C14 -2.0(6) . . . . ?
C12 C11 C16 C15 2.4(6) . . . . ?
C12 C13 C14 C15 2.3(7) . . . . ?
C13 C14 C15 C16 -0.1(7) . . . . ?
C14 C15 C16 C11 -2.2(6) . . . . ?
C16 C11 C12 C13 -0.3(6) . . . . ?
C17 P1 C11 C12 126.7(3) . . . . ?
C17 P1 C11 C16 -58.1(3) . . . . ?
C17 P1 C23 C24 159.0(3) . . . . ?
C17 C18 C19 C20 -0.3(10) . . . . ?
C18 C17 C22 C21 0.1(7) . . . . ?
C18 C19 C20 C21 -1.1(10) . . . . ?
C19 C20 C21 C22 2.0(9) . . . . ?
C20 C21 C22 C17 -1.5(8) . . . . ?
C22 C17 C18 C19 0.8(8) . . . . ?
C23 P1 C11 C12 15.5(4) . . . . ?
C23 P1 C11 C16 -169.4(3) . . . . ?
C23 P1 C17 C18 44.4(4) . . . . ?
C23 P1 C17 C22 -136.3(4) . . . . ?
C24 N1 C25 N2 159.9(3) . . . . ?
C24 N1 C25 N3 -18.8(5) . . . . ?
C25 N1 C24 C23 -131.4(4) . . . . ?
C25 N2 C26 C27 163.7(4) . . . . ?
C25 N2 C26 C31 -19.7(6) . . . . ?
C25 N3 C33 C34 -33.1(6) . . . . ?
C25 N3 C33 C38 150.7(4) . . . . ?
C26 N2 C25 N1 138.5(4) . . . . ?
C26 N2 C25 N3 -42.8(6) . . . . ?
C26 C27 C28 C29 2.2(6) . . . . ?
C27 C26 C31 C30 0.0(6) . . . . ?
C27 C28 C29 C30 -0.9(6) . . . . ?
C27 C28 C29 C32 177.8(4) . . . . ?
C28 C29 C30 C31 -0.9(6) . . . . ?
C29 C30 C31 C26 1.3(6) . . . . ?
C31 C26 C27 C28 -1.8(6) . . . . ?
C32 C29 C30 C31 -179.5(4) . . . . ?
C33 N3 C25 N1 149.1(4) . . . . ?
C33 N3 C25 N2 -29.6(6) . . . . ?
C33 C34 C35 C36 -1.5(8) . . . . ?
C34 C33 C38 C37 1.1(8) . . . . ?
C34 C35 C36 C37 2.5(9) . . . . ?
C34 C35 C36 C39 -177.2(6) . . . . ?
C35 C36 C37 C38 -1.8(9) . . . . ?
C36 C37 C38 C33 0.0(9) . . . . ?
C38 C33 C34 C35 -0.3(7) . . . . ?
C39 C36 C37 C38 177.9(6) . . . . ?
Os51 P51 C61 C62 144.7(3) . . . . ?
Os51 P51 C61 C66 -35.3(4) . . . . ?
Os51 P51 C67 C68 -85.7(4) . . . . ?
Os51 P51 C67 C72 89.9(4) . . . . ?
Os51 P51 C73 C74 26.4(3) . . . . ?
Os51 N51 C74 C73 53.1(3) . . . . ?
Os51 N51 C75 N52 -20.7(5) . . . . ?
Os51 N51 C75 N53 160.0(3) . . . . ?
Os51 C51A C52A C53A -57.3(13) . . . . ?
Os51 C51A C56A C55A 55.1(14) . . . . ?
Os51 C52A C53A C54A -49.4(13) . . . . ?
Os51 C53A C54A C55A -57.1(15) . . . . ?
Os51 C53A C54A C58A 131.7(16) . . . . ?
Os51 C54A C55A C56A -53.7(13) . . . . ?
Os51 C54A C58A C59A 175.0(10) . . . . ?
Os51 C54A C58A C60A 48.9(17) . . . . ?
Os51 C55A C56A C51A -56.7(15) . . . . ?
Os51 C51B C52B C53B -52.0(9) . . . . ?
Os51 C51B C56B C55B 55.3(12) . . . . ?
Os51 C52B C53B C54B -59.6(13) . . . . ?
Os51 C53B C54B C55B -56.8(11) . . . . ?
Os51 C53B C54B C58B 127.2(14) . . . . ?
Os51 C54B C55B C56B -53.5(12) . . . . ?
Os51 C54B C58B C60B -50.7(15) . . . . ?
Os51 C54B C58B C59B -173.7(9) . . . . ?
Os51 C55B C56B C51B -55.7(12) . . . . ?
P51 C61 C62 C63 179.1(3) . . . . ?
P51 C61 C66 C65 -178.5(5) . . . . ?
P51 C67 C68 C69 177.8(4) . . . . ?
P51 C67 C72 C71 -176.9(4) . . . . ?
P51 C73 C74 N51 -48.8(3) . . . . ?
N52 C76 C77 C78 -177.3(5) . . . . ?
N52 C76 C81 C80 178.0(5) . . . . ?
N53 C83 C84 C85 176.3(5) . . . . ?
N53 C83 C88 C87 -177.2(4) . . . . ?
C61 P51 C67 C68 141.2(4) . . . . ?
C61 P51 C67 C72 -43.3(4) . . . . ?
C61 P51 C73 C74 152.9(3) . . . . ?
C61 C62 C63 C64 -0.3(7) . . . . ?
C62 C61 C66 C65 1.5(8) . . . . ?
C62 C63 C64 C65 0.9(8) . . . . ?
C63 C64 C65 C66 -0.2(10) . . . . ?
C64 C65 C66 C61 -1.0(10) . . . . ?
C66 C61 C62 C63 -0.9(6) . . . . ?
C67 P51 C61 C62 -82.6(4) . . . . ?
C67 P51 C61 C66 97.4(4) . . . . ?
C67 P51 C73 C74 -98.5(3) . . . . ?
C67 C68 C69 C70 -2.3(8) . . . . ?
C68 C67 C72 C71 -1.2(7) . . . . ?
C68 C69 C70 C71 1.2(8) . . . . ?
C69 C70 C71 C72 -0.1(8) . . . . ?
C70 C71 C72 C67 0.1(8) . . . . ?
C72 C67 C68 C69 2.3(7) . . . . ?
C73 P51 C61 C62 27.4(4) . . . . ?
C73 P51 C61 C66 -152.6(4) . . . . ?
C73 P51 C67 C68 30.1(4) . . . . ?
C73 P51 C67 C72 -154.3(4) . . . . ?
C74 N51 C75 N52 157.5(4) . . . . ?
C74 N51 C75 N53 -21.8(6) . . . . ?
C75 N51 C74 C73 -125.2(4) . . . . ?
C75 N52 C76 C77 -28.1(7) . . . . ?
C75 N52 C76 C81 152.1(5) . . . . ?
C75 N53 C83 C84 158.0(5) . . . . ?
C75 N53 C83 C88 -26.0(7) . . . . ?
C76 N52 C75 N51 146.6(4) . . . . ?
C76 N52 C75 N53 -34.1(6) . . . . ?
C76 C77 C78 C79 -1.1(10) . . . . ?
C77 C76 C81 C80 -1.8(8) . . . . ?
C77 C78 C79 C80 -1.1(11) . . . . ?
C77 C78 C79 C82 179.5(7) . . . . ?
C78 C79 C80 C81 1.9(10) . . . . ?
C79 C80 C81 C76 -0.4(10) . . . . ?
C81 C76 C77 C78 2.6(9) . . . . ?
C82 C79 C80 C81 -178.8(6) . . . . ?
C83 N53 C75 N51 148.8(4) . . . . ?
C83 N53 C75 N52 -30.5(7) . . . . ?
C83 C84 C85 C86 0.4(9) . . . . ?
C84 C83 C88 C87 -1.3(7) . . . . ?
C84 C85 C86 C87 0.0(8) . . . . ?
C84 C85 C86 C89 -179.1(6) . . . . ?
C85 C86 C87 C88 -1.2(8) . . . . ?
C86 C87 C88 C83 1.8(7) . . . . ?
C88 C83 C84 C85 0.2(8) . . . . ?
C89 C86 C87 C88 178.0(5) . . . . ?
C51A C52A C53A Os51 56.5(12) . . . . ?
C51A C52A C53A C54A 7(2) . . . . ?
C52A C51A C56A Os51 -52.0(11) . . . . ?
C52A C51A C56A C55A 3(2) . . . . ?
C52A C53A C54A Os51 50.4(13) . . . . ?
C52A C53A C54A C55A -7(2) . . . . ?
C52A C53A C54A C58A -177.9(13) . . . . ?
C53A C54A C55A Os51 58.6(16) . . . . ?
C53A C54A C55A C56A 5(2) . . . . ?
C53A C54A C58A C59A 78.0(18) . . . . ?
C53A C54A C58A C60A -48(2) . . . . ?
C54A C55A C56A Os51 53.6(14) . . . . ?
C54A C55A C56A C51A -3(2) . . . . ?
C55A C54A C58A C59A -93.4(16) . . . . ?
C55A C54A C58A C60A 140.5(16) . . . . ?
C56A C51A C52A Os51 51.8(12) . . . . ?
C56A C51A C52A C53A -6(2) . . . . ?
C57A C51A C52A Os51 -125.7(12) . . . . ?
C57A C51A C52A C53A 177.0(13) . . . . ?
C57A C51A C56A Os51 125.5(12) . . . . ?
C57A C51A C56A C55A -179.3(13) . . . . ?
C58A C54A C55A Os51 -130.1(14) . . . . ?
C58A C54A C55A C56A 176.2(15) . . . . ?
C51B C52B C53B Os51 55.2(9) . . . . ?
C51B C52B C53B C54B -4.4(18) . . . . ?
C52B C51B C56B Os51 -54.3(10) . . . . ?
C52B C51B C56B C55B 1(2) . . . . ?
C52B C53B C54B Os51 59.7(12) . . . . ?
C52B C53B C54B C55B 3(2) . . . . ?
C52B C53B C54B C58B -173.1(11) . . . . ?
C53B C54B C55B Os51 54.0(11) . . . . ?
C53B C54B C55B C56B 1(2) . . . . ?
C53B C54B C58B C60B -140.8(14) . . . . ?
C53B C54B C58B C59B 96.3(16) . . . . ?
C54B C55B C56B Os51 53.3(12) . . . . ?
C54B C55B C56B C51B -2(2) . . . . ?
C55B C54B C58B C60B 43.5(17) . . . . ?
C55B C54B C58B C59B -79.5(15) . . . . ?
C56B C51B C52B Os51 54.2(10) . . . . ?
C56B C51B C52B C53B 2.2(16) . . . . ?
C57B C51B C52B Os51 -123.7(11) . . . . ?
C57B C51B C52B C53B -175.7(10) . . . . ?
C57B C51B C56B Os51 123.7(10) . . . . ?
C57B C51B C56B C55B 179.0(10) . . . . ?
C58B C54B C55B Os51 -129.8(14) . . . . ?
C58B C54B C55B C56B 176.8(13) . . . . ?
