#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:43:43 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178531 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/36/4063653.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_4063653
loop_
_publ_author_name
'Zhang, Xue'
'Kandala, Srikanth'
'Yang, Li'
'Watson, William H.'
'Wang, Xiaoping'
'Hrovat, David A.'
'Borden, Weston Thatcher'
'Richmond, Michael G.'
_publ_section_title
;
 Experimental and Computational Studies of the Isomerization Reactions of
 Bidentate Phosphine Ligands in Triosmium Clusters: Kinetics of the
 Rearrangements from Bridged to Chelated Isomers and X-ray Structures of
 the Clusters Os3(CO)10(dppbz), 1,1-Os3(CO)10(dppbzF4),
 HOs3(CO)9[μ-1,2-PhP(C6H4-η1)C6H4PPh2], and
 HOs3(CO)9[μ-1,2-PhP(C6H4-η1)C6F4PPh2]
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1253
_journal_paper_doi               10.1021/om100783f
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C40 H20 F4 O10 Os3 P2, 0.5(C6 H6)'
_chemical_formula_sum            'C43 H23 F4 O10 Os3 P2'
_chemical_formula_weight         1408.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.371(1)
_cell_angle_beta                 101.218(1)
_cell_angle_gamma                106.671(1)
_cell_formula_units_Z            4
_cell_length_a                   12.1322(5)
_cell_length_b                   17.5733(8)
_cell_length_c                   21.5981(10)
_cell_measurement_reflns_used    7519
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.43
_cell_volume                     4284.0(3)
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2007)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2007)'
_computing_data_reduction        'APEX2 (Bruker-AXS, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SAMRT APEX II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            53669
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    9.025
_exptl_absorpt_correction_T_max  0.5955
_exptl_absorpt_correction_T_min  0.1127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2620
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.779
_refine_diff_density_min         -1.696
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1128
_refine_ls_number_reflns         18867
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      1.354
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0249P)²+13.8682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                16921
_reflns_number_total             18867
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100783f_si_004.cif
_cod_data_source_block           Compound6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4063653
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.260077(17) 0.946654(12) 0.776407(10) 0.01905(5) Uani 1 1 d . A .
Os2 Os 0.450945(19) 0.980639(14) 0.710841(11) 0.02663(6) Uani 1 1 d . . .
Os3 Os 0.497769(18) 0.957874(13) 0.843631(11) 0.02465(5) Uani 1 1 d . . .
P1 P 0.09098(11) 0.94215(8) 0.70517(6) 0.0169(2) Uani 1 1 d . A .
P2 P 0.14634(13) 0.92788(9) 0.84963(7) 0.0231(3) Uani 1 1 d D . .
C1 C 0.2302(5) 0.8335(3) 0.7580(3) 0.0235(11) Uani 1 1 d . . .
C2 C 0.2972(5) 1.0621(4) 0.7948(3) 0.0282(13) Uani 1 1 d . . .
C3 C 0.3997(5) 0.8651(4) 0.6834(3) 0.0336(14) Uani 1 1 d . . .
C4 C 0.4957(6) 1.0956(4) 0.7385(3) 0.0387(15) Uani 1 1 d . . .
C5 C 0.3618(5) 0.9930(4) 0.6305(3) 0.0273(12) Uani 1 1 d . . .
C6 C 0.6048(6) 0.9893(5) 0.6985(4) 0.0484(19) Uani 1 1 d . . .
C7 C 0.4623(5) 0.8436(4) 0.8157(3) 0.0304(13) Uani 1 1 d . . .
C8 C 0.5187(5) 1.0711(4) 0.8688(3) 0.0293(13) Uani 1 1 d . . .
C9 C 0.6626(6) 0.9766(4) 0.8523(4) 0.0428(17) Uani 1 1 d . . .
C10 C 0.4766(5) 0.9315(4) 0.9257(3) 0.0342(14) Uani 1 1 d . . .
O1 O 0.2071(4) 0.7644(2) 0.7475(2) 0.0319(9) Uani 1 1 d . A .
O2 O 0.3122(4) 1.1298(3) 0.8058(2) 0.0384(11) Uani 1 1 d . A .
O3 O 0.3727(5) 0.7994(3) 0.6628(2) 0.0423(11) Uani 1 1 d . . .
O4 O 0.5253(6) 1.1633(3) 0.7512(3) 0.0591(16) Uani 1 1 d . . .
O5 O 0.3076(4) 1.0008(3) 0.5838(2) 0.0364(10) Uani 1 1 d . . .
O6 O 0.6974(5) 0.9927(4) 0.6916(4) 0.083(2) Uani 1 1 d . . .
O7 O 0.4466(4) 0.7763(3) 0.8045(3) 0.0425(12) Uani 1 1 d . . .
O8 O 0.5369(4) 1.1370(3) 0.8863(2) 0.0374(11) Uani 1 1 d . . .
O9 O 0.7618(4) 0.9895(3) 0.8573(4) 0.070(2) Uani 1 1 d . . .
O10 O 0.4669(5) 0.9135(3) 0.9746(2) 0.0480(13) Uani 1 1 d . . .
C11 C -0.0348(4) 0.8908(3) 0.7393(3) 0.0185(10) Uani 1 1 d . . .
C12 C -0.0093(5) 0.8851(3) 0.8051(3) 0.0211(10) Uani 1 1 d . A .
C13 C -0.1018(5) 0.8490(3) 0.8330(3) 0.0275(12) Uani 1 1 d . . .
C14 C -0.2159(5) 0.8173(3) 0.7971(3) 0.0308(13) Uani 1 1 d . A .
C15 C -0.2409(5) 0.8232(3) 0.7332(3) 0.0263(12) Uani 1 1 d . . .
C16 C -0.1511(5) 0.8605(3) 0.7049(3) 0.0218(11) Uani 1 1 d . A .
C17 C 0.0674(5) 1.0389(3) 0.6951(3) 0.0208(10) Uani 1 1 d . . .
C18 C -0.0253(5) 1.0604(3) 0.7127(3) 0.0277(12) Uani 1 1 d . A .
H18 H -0.0808 1.0235 0.7303 0.033 Uiso 1 1 calc R . .
C19 C -0.0367(6) 1.1354(4) 0.7048(3) 0.0377(15) Uani 1 1 d . . .
H19 H -0.1012 1.1492 0.7160 0.045 Uiso 1 1 calc R A .
C20 C 0.0448(6) 1.1903(4) 0.6808(3) 0.0354(14) Uani 1 1 d . A .
H20 H 0.0371 1.2420 0.6764 0.042 Uiso 1 1 calc R . .
C21 C 0.1370(6) 1.1702(3) 0.6633(3) 0.0324(14) Uani 1 1 d . . .
H21 H 0.1928 1.2080 0.6466 0.039 Uiso 1 1 calc R A .
C22 C 0.1485(5) 1.0949(3) 0.6699(3) 0.0259(12) Uani 1 1 d . A .
H22 H 0.2119 1.0811 0.6574 0.031 Uiso 1 1 calc R . .
C23 C 0.0597(4) 0.8926(3) 0.6228(2) 0.0195(10) Uani 1 1 d . . .
C24 C 0.0049(5) 0.9232(3) 0.5716(3) 0.0293(13) Uani 1 1 d . A .
H24 H -0.0226 0.9677 0.5794 0.035 Uiso 1 1 calc R . .
C25 C -0.0092(6) 0.8885(4) 0.5096(3) 0.0369(15) Uani 1 1 d . . .
H25 H -0.0458 0.9097 0.4750 0.044 Uiso 1 1 calc R A .
C26 C 0.0292(6) 0.8235(4) 0.4978(3) 0.0375(15) Uani 1 1 d . A .
H26 H 0.0210 0.8007 0.4551 0.045 Uiso 1 1 calc R . .
C27 C 0.0796(6) 0.7916(4) 0.5479(3) 0.0353(14) Uani 1 1 d . . .
H27 H 0.1028 0.7452 0.5398 0.042 Uiso 1 1 calc R A .
C28 C 0.0968(5) 0.8266(4) 0.6100(3) 0.0280(12) Uani 1 1 d . A .
H28 H 0.1344 0.8053 0.6442 0.034 Uiso 1 1 calc R . .
C29 C 0.1504(5) 1.0187(4) 0.8977(3) 0.0289(13) Uani 1 1 d . A .
C30 C 0.2600(6) 1.0663(5) 0.9350(3) 0.0401(16) Uani 1 1 d . . .
H30 H 0.3288 1.0511 0.9339 0.048 Uiso 1 1 calc R A .
C31 C 0.2687(7) 1.1352(5) 0.9733(3) 0.0485(19) Uani 1 1 d . A .
H31 H 0.3430 1.1665 0.9994 0.058 Uiso 1 1 calc R . .
C32 C 0.1697(7) 1.1587(4) 0.9740(4) 0.0459(18) Uani 1 1 d . . .
H32 H 0.1761 1.2066 1.0000 0.055 Uiso 1 1 calc R A .
C33 C 0.0612(7) 1.1127(4) 0.9368(4) 0.0446(17) Uani 1 1 d . A .
H33 H -0.0067 1.1292 0.9374 0.054 Uiso 1 1 calc R . .
C34 C 0.0506(6) 1.0426(4) 0.8986(3) 0.0329(13) Uani 1 1 d . . .
H34 H -0.0243 1.0111 0.8732 0.039 Uiso 1 1 calc R A .
C35 C 0.1729(8) 0.8664(4) 0.9127(2) 0.026(2) Uani 0.717(6) 1 d PD A 1
C36 C 0.1865(9) 0.7935(4) 0.8945(2) 0.0357(19) Uani 0.717(6) 1 d PD A 1
H36 H 0.1776 0.7749 0.8508 0.043 Uiso 0.717(6) 1 calc PR A 1
C37 C 0.2141(10) 0.7469(4) 0.9427(3) 0.046(2) Uani 0.717(6) 1 d PD A 1
H37 H 0.2261 0.6971 0.9314 0.056 Uiso 0.717(6) 1 calc PR A 1
C38 C 0.2236(9) 0.7742(4) 1.0062(2) 0.038(2) Uani 0.717(6) 1 d PD A 1
H38 H 0.2403 0.7423 1.0382 0.045 Uiso 0.717(6) 1 calc PR A 1
C39 C 0.2087(8) 0.8479(4) 1.02288(19) 0.0307(19) Uani 0.717(6) 1 d PD A 1
H39 H 0.2163 0.8668 1.0664 0.037 Uiso 0.717(6) 1 calc PR A 1
C40 C 0.1827(9) 0.8940(4) 0.9759(2) 0.0292(19) Uani 0.717(6) 1 d PD A 1
H40 H 0.1717 0.9442 0.9872 0.035 Uiso 0.717(6) 1 calc PR A 1
C35B C 0.137(2) 0.8441(6) 0.9003(6) 0.026(2) Uani 0.283(6) 1 d PD A 2
C36B C 0.088(2) 0.7646(7) 0.8741(5) 0.0357(19) Uani 0.283(6) 1 d PD A 2
H36B H 0.0549 0.7499 0.8296 0.043 Uiso 0.283(6) 1 calc PR A 2
C37B C 0.088(2) 0.7052(5) 0.9151(7) 0.046(2) Uani 0.283(6) 1 d PD A 2
H37B H 0.0529 0.6500 0.8983 0.056 Uiso 0.283(6) 1 calc PR A 2
C38B C 0.138(2) 0.7276(7) 0.9799(6) 0.038(2) Uani 0.283(6) 1 d PD A 2
H38B H 0.1386 0.6877 1.0072 0.045 Uiso 0.283(6) 1 calc PR A 2
C39B C 0.189(2) 0.8083(8) 1.0046(5) 0.0307(19) Uani 0.283(6) 1 d PD A 2
H39B H 0.2262 0.8236 1.0486 0.037 Uiso 0.283(6) 1 calc PR A 2
C40B C 0.184(2) 0.8667(6) 0.9651(7) 0.0292(19) Uani 0.283(6) 1 d PD A 2
H40B H 0.2136 0.9219 0.9824 0.035 Uiso 0.283(6) 1 calc PR A 2
F1 F -0.0827(3) 0.8451(2) 0.89541(17) 0.0379(9) Uani 1 1 d . A .
F2 F -0.3028(3) 0.7821(2) 0.8253(2) 0.0422(9) Uani 1 1 d . . .
F3 F -0.3524(3) 0.7942(2) 0.69896(19) 0.0387(9) Uani 1 1 d . A .
F4 F -0.1806(3) 0.8667(2) 0.64272(16) 0.0286(7) Uani 1 1 d . . .
Os4 Os 0.748192(19) 0.467124(12) 0.703176(10) 0.02128(5) Uani 1 1 d . B .
Os5 Os 0.978450(19) 0.549843(13) 0.678805(11) 0.02429(5) Uani 1 1 d . . .
Os6 Os 0.77126(2) 0.499812(13) 0.575004(10) 0.02370(5) Uani 1 1 d . . .
P3 P 0.77493(17) 0.43958(10) 0.80555(8) 0.0324(4) Uani 1 1 d D . .
P4 P 0.54947(14) 0.41859(8) 0.69755(7) 0.0247(3) Uani 1 1 d . . .
C41 C 0.7645(6) 0.3636(3) 0.6785(3) 0.0286(12) Uani 1 1 d . . .
C42 C 0.7423(5) 0.5742(3) 0.7261(3) 0.0257(12) Uani 1 1 d . . .
C43 C 1.0014(6) 0.4443(4) 0.6728(3) 0.0348(14) Uani 1 1 d . . .
C44 C 0.9487(5) 0.6521(4) 0.6892(3) 0.0333(14) Uani 1 1 d . . .
C45 C 1.0831(5) 0.5791(4) 0.7607(3) 0.0320(13) Uani 1 1 d . . .
C46 C 1.0806(5) 0.5886(4) 0.6226(3) 0.0300(13) Uani 1 1 d . . .
C47 C 0.8156(6) 0.4029(4) 0.5600(3) 0.0316(13) Uani 1 1 d . . .
C48 C 0.7333(5) 0.5978(4) 0.5965(3) 0.0284(12) Uani 1 1 d . . .
C49 C 0.8429(5) 0.5439(4) 0.5090(3) 0.0308(13) Uani 1 1 d . . .
C50 C 0.6124(5) 0.4462(4) 0.5302(3) 0.0288(12) Uani 1 1 d . . .
O11 O 0.7734(4) 0.3008(3) 0.6674(2) 0.0378(11) Uani 1 1 d . B .
O12 O 0.7342(4) 0.6357(2) 0.7410(2) 0.0335(10) Uani 1 1 d . B .
O13 O 1.0260(5) 0.3866(3) 0.6714(3) 0.0483(13) Uani 1 1 d . . .
O14 O 0.9401(4) 0.7149(3) 0.6970(3) 0.0472(13) Uani 1 1 d . . .
O15 O 1.1485(4) 0.5992(3) 0.8094(2) 0.0465(12) Uani 1 1 d . . .
O16 O 1.1410(4) 0.6114(3) 0.5895(2) 0.0397(11) Uani 1 1 d . . .
O17 O 0.8394(5) 0.3465(3) 0.5473(2) 0.0448(12) Uani 1 1 d . . .
O18 O 0.7093(4) 0.6554(3) 0.6049(2) 0.0365(10) Uani 1 1 d . . .
O19 O 0.8827(4) 0.5702(3) 0.4685(2) 0.0431(11) Uani 1 1 d . . .
O20 O 0.5179(4) 0.4141(3) 0.5022(2) 0.0409(11) Uani 1 1 d . . .
C51 C 0.6298(7) 0.3858(4) 0.8198(3) 0.0387(14) Uani 0.675(6) 1 d PDU B 1
C52 C 0.5293(6) 0.3762(4) 0.7721(3) 0.0332(12) Uani 0.675(6) 1 d PDU B 1
C53 C 0.4221(8) 0.3408(16) 0.7875(7) 0.0363(16) Uani 0.675(6) 1 d PDU B 1
C54 C 0.4172(9) 0.3174(6) 0.8474(4) 0.0290(17) Uani 0.675(6) 1 d PDU B 1
C55 C 0.5164(10) 0.3286(5) 0.8927(4) 0.0297(17) Uani 0.675(6) 1 d PDU B 1
C56 C 0.6260(9) 0.3661(5) 0.8817(4) 0.0268(18) Uani 0.675(6) 1 d PDU B 1
F5 F 0.3200(6) 0.3320(8) 0.7448(4) 0.0377(15) Uani 0.675(6) 1 d PDU B 1
F6 F 0.3098(6) 0.2845(4) 0.8589(3) 0.0353(14) Uani 0.675(6) 1 d PDU B 1
F7 F 0.5090(6) 0.3029(4) 0.9495(3) 0.0384(14) Uani 0.675(6) 1 d PDU B 1
F8 F 0.7223(5) 0.3786(4) 0.9290(3) 0.0316(12) Uani 0.675(6) 1 d PDU B 1
C51B C 0.6298(7) 0.3858(4) 0.8198(3) 0.0387(14) Uani 0.325(6) 1 d PD B 2
C52B C 0.5293(6) 0.3762(4) 0.7721(3) 0.0332(12) Uani 0.325(6) 1 d PD B 2
C53B C 0.4120(10) 0.341(3) 0.7746(14) 0.0363(16) Uani 0.325(6) 1 d PD B 2
C54B C 0.3788(13) 0.3031(14) 0.8262(9) 0.0290(17) Uani 0.325(6) 1 d PD B 2
C55B C 0.4723(14) 0.3032(12) 0.8723(8) 0.0297(17) Uani 0.325(6) 1 d PD B 2
C56B C 0.5868(12) 0.3379(11) 0.8674(7) 0.0268(18) Uani 0.325(6) 1 d PD B 2
F5B F 0.3177(12) 0.3388(18) 0.7274(9) 0.0377(15) Uani 0.325(6) 1 d PD B 2
F6B F 0.2663(11) 0.2738(9) 0.8327(7) 0.0353(14) Uani 0.325(6) 1 d PD B 2
F7B F 0.4491(13) 0.2715(8) 0.9255(6) 0.0384(14) Uani 0.325(6) 1 d PD B 2
F8B F 0.6736(11) 0.3377(8) 0.9159(5) 0.0316(12) Uani 0.325(6) 1 d PD B 2
C57 C 0.8398(5) 0.5241(3) 0.8731(2) 0.0264(18) Uani 0.711(6) 1 d PGD B 1
C58 C 0.7784(5) 0.5798(4) 0.8736(2) 0.035(2) Uani 0.711(6) 1 d PGD B 1
H58 H 0.7093 0.5729 0.8414 0.042 Uiso 0.711(6) 1 calc PR B 1
C59 C 0.8180(6) 0.6455(3) 0.9213(3) 0.042(2) Uani 0.711(6) 1 d PGD B 1
H59 H 0.7760 0.6835 0.9217 0.050 Uiso 0.711(6) 1 calc PR B 1
C60 C 0.9190(6) 0.6555(3) 0.9684(3) 0.051(3) Uani 0.711(6) 1 d PGD B 1
H60 H 0.9461 0.7005 1.0010 0.061 Uiso 0.711(6) 1 calc PR B 1
C61 C 0.9804(5) 0.5999(4) 0.9679(3) 0.047(2) Uani 0.711(6) 1 d PGD B 1
H61 H 1.0495 0.6068 1.0001 0.057 Uiso 0.711(6) 1 calc PR B 1
C62 C 0.9408(5) 0.5342(3) 0.9202(3) 0.0362(19) Uani 0.711(6) 1 d PGD B 1
H62 H 0.9828 0.4961 0.9198 0.043 Uiso 0.711(6) 1 calc PR B 1
C57B C 0.7866(15) 0.5096(10) 0.8763(5) 0.0264(18) Uani 0.289(6) 1 d PD B 2
C58B C 0.7268(17) 0.5655(12) 0.8728(6) 0.035(2) Uani 0.289(6) 1 d PD B 2
H58B H 0.6730 0.5663 0.8347 0.042 Uiso 0.289(6) 1 calc PR B 2
C59B C 0.7477(19) 0.6220(11) 0.9278(7) 0.042(2) Uani 0.289(6) 1 d PD B 2
H59B H 0.7086 0.6617 0.9265 0.050 Uiso 0.289(6) 1 calc PR B 2
C60B C 0.825(2) 0.6191(11) 0.9835(6) 0.051(3) Uani 0.289(6) 1 d PD B 2
H60B H 0.8438 0.6593 1.0192 0.061 Uiso 0.289(6) 1 calc PR B 2
C61B C 0.8760(19) 0.5575(11) 0.9869(5) 0.047(2) Uani 0.289(6) 1 d PD B 2
H61B H 0.9239 0.5530 1.0260 0.057 Uiso 0.289(6) 1 calc PR B 2
C62B C 0.8565(18) 0.5025(9) 0.9331(7) 0.0362(19) Uani 0.289(6) 1 d PD B 2
H62B H 0.8910 0.4603 0.9352 0.043 Uiso 0.289(6) 1 calc PR B 2
C63 C 0.8615(6) 0.3718(4) 0.8242(3) 0.0322(14) Uani 1 1 d . B .
C64 C 0.9828(7) 0.4002(5) 0.8299(4) 0.0482(19) Uani 1 1 d . . .
H64 H 1.0189 0.4553 0.8278 0.058 Uiso 1 1 calc R B .
C65 C 1.0527(7) 0.3497(5) 0.8386(4) 0.052(2) Uani 1 1 d . B .
H65 H 1.1357 0.3704 0.8430 0.062 Uiso 1 1 calc R . .
C66 C 1.0003(7) 0.2692(4) 0.8406(3) 0.0435(17) Uani 1 1 d . . .
H66 H 1.0474 0.2342 0.8464 0.052 Uiso 1 1 calc R B .
C67 C 0.8800(7) 0.2396(4) 0.8344(3) 0.0386(15) Uani 1 1 d . B .
H67 H 0.8443 0.1843 0.8359 0.046 Uiso 1 1 calc R . .
C68 C 0.8098(6) 0.2906(4) 0.8258(3) 0.0346(14) Uani 1 1 d . . .
H68 H 0.7268 0.2697 0.8211 0.042 Uiso 1 1 calc R B .
C69 C 0.4515(6) 0.3372(3) 0.6352(3) 0.0319(13) Uani 1 1 d . B .
C70 C 0.4827(7) 0.2676(4) 0.6284(4) 0.051(2) Uani 1 1 d . . .
H70 H 0.5501 0.2625 0.6565 0.061 Uiso 1 1 calc R B .
C71 C 0.4153(8) 0.2055(5) 0.5806(5) 0.067(3) Uani 1 1 d . B .
H71 H 0.4362 0.1576 0.5763 0.081 Uiso 1 1 calc R . .
C72 C 0.3191(8) 0.2126(5) 0.5393(5) 0.061(3) Uani 1 1 d . . .
H72 H 0.2748 0.1703 0.5058 0.074 Uiso 1 1 calc R B .
C73 C 0.2859(7) 0.2816(4) 0.5463(4) 0.0489(19) Uani 1 1 d . B .
H73 H 0.2181 0.2861 0.5181 0.059 Uiso 1 1 calc R . .
C74 C 0.3517(6) 0.3436(4) 0.5943(3) 0.0364(15) Uani 1 1 d . . .
H74 H 0.3288 0.3907 0.5994 0.044 Uiso 1 1 calc R B .
C75 C 0.4747(5) 0.4952(3) 0.6988(3) 0.0265(12) Uani 1 1 d . B .
C76 C 0.4618(5) 0.5354(3) 0.6457(3) 0.0296(13) Uani 1 1 d . . .
H76 H 0.4869 0.5202 0.6089 0.035 Uiso 1 1 calc R B .
C77 C 0.4122(6) 0.5977(4) 0.6467(3) 0.0330(14) Uani 1 1 d . B .
H77 H 0.4026 0.6244 0.6104 0.040 Uiso 1 1 calc R . .
C78 C 0.3770(6) 0.6207(4) 0.7000(3) 0.0341(14) Uani 1 1 d . . .
H78 H 0.3423 0.6627 0.7002 0.041 Uiso 1 1 calc R B .
C79 C 0.3922(6) 0.5827(4) 0.7532(3) 0.0356(14) Uani 1 1 d . B .
H79 H 0.3690 0.5994 0.7902 0.043 Uiso 1 1 calc R . .
C80 C 0.4410(5) 0.5205(3) 0.7531(3) 0.0314(13) Uani 1 1 d . . .
H80 H 0.4516 0.4950 0.7900 0.038 Uiso 1 1 calc R B .
C1S C 0.4453(5) 1.0000(3) 0.4719(3) 0.090(3) Uiso 0.50 1 d PRD C -1
H1S H 0.4454 1.0486 0.4553 0.108 Uiso 0.50 1 d PR D -1
C2S C 0.5415(5) 1.0000(3) 0.5166(3) 0.090(3) Uiso 0.50 1 d PRD C -1
H2S H 0.6062 1.0474 0.5324 0.108 Uiso 0.50 1 calc PR E -1
C3S C 0.5401(5) 0.9240(3) 0.5388(3) 0.090(3) Uiso 0.50 1 d PRD C -1
H3S H 0.6063 0.9204 0.5689 0.108 Uiso 0.50 1 calc PR F -1
C4S C 0.4425(5) 0.8563(3) 0.5163(3) 0.090(3) Uiso 0.50 1 d PRD C -1
H4S H 0.4416 0.8069 0.5315 0.108 Uiso 0.50 1 calc PR G -1
C5S C 0.3463(5) 0.8611(3) 0.4716(3) 0.090(3) Uiso 0.50 1 d PRD C -1
H5S H 0.2796 0.8148 0.4563 0.108 Uiso 0.50 1 calc PR H -1
C6S C 0.3477(5) 0.9334(3) 0.4494(3) 0.090(3) Uiso 0.50 1 d PRD C -1
H6S H 0.2819 0.9370 0.4190 0.108 Uiso 0.50 1 calc PR I -1
C7S C 0.5821(5) 0.4742(3) 1.0428(3) 0.118(5) Uiso 0.50 1 d PRD . 1
H7S H 0.6365 0.4591 1.0735 0.142 Uiso 0.50 1 calc PR J 1
C8S C 0.4603(8) 0.4397(14) 1.0343(12) 0.118(5) Uiso 0.50 1 d PD K 1
H8S H 0.4316 0.3953 1.0555 0.142 Uiso 0.50 1 calc PR K 1
C9S C 0.3797(11) 0.4681(13) 0.9958(11) 0.118(5) Uiso 0.50 1 d PD . 1
H9S H 0.2981 0.4482 0.9957 0.142 Uiso 0.50 1 calc PR . 1
C7B C 0.617(4) 0.360(2) 1.077(2) 0.118(5) Uiso 0.25 1 d PG L -2
H7B H 0.6495 0.3170 1.0797 0.142 Uiso 0.25 1 calc PR L -2
C8B C 0.686(3) 0.436(3) 1.070(2) 0.118(5) Uiso 0.25 1 d PG L -2
H8B H 0.7657 0.4440 1.0674 0.142 Uiso 0.25 1 calc PR L -2
C9B C 0.638(3) 0.4986(19) 1.0667(19) 0.118(5) Uiso 0.25 1 d PG L -2
H9B H 0.6855 0.5502 1.0616 0.142 Uiso 0.25 1 calc PR L -2
C10B C 0.522(4) 0.486(2) 1.0706(19) 0.118(5) Uiso 0.25 1 d PG L -2
H10B H 0.4890 0.5294 1.0683 0.142 Uiso 0.25 1 calc PR L -2
C11B C 0.453(3) 0.411(3) 1.0779(19) 0.118(5) Uiso 0.25 1 d PG L -2
H11B H 0.3728 0.4023 1.0806 0.142 Uiso 0.25 1 calc PR L -2
C12B C 0.500(3) 0.3477(19) 1.081(2) 0.118(5) Uiso 0.25 1 d PG L -2
H12B H 0.4530 0.2961 1.0864 0.142 Uiso 0.25 1 calc PR L -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Os1 C2 177.6(2) . .
C1 Os1 P2 90.78(17) . .
C2 Os1 P2 91.07(19) . .
C1 Os1 P1 92.21(16) . .
C2 Os1 P1 89.44(16) . .
P2 Os1 P1 85.74(5) . .
C1 Os1 Os2 92.06(16) . .
C2 Os1 Os2 85.78(18) . .
P2 Os1 Os2 165.99(4) . .
P1 Os1 Os2 107.84(3) . .
C1 Os1 Os3 87.91(16) . .
C2 Os1 Os3 90.10(16) . .
P2 Os1 Os3 106.51(4) . .
P1 Os1 Os3 167.75(3) . .
Os2 Os1 Os3 59.920(8) . .
C6 Os2 C5 105.8(3) . .
C6 Os2 C4 91.5(3) . .
C5 Os2 C4 90.4(3) . .
C6 Os2 C3 90.8(3) . .
C5 Os2 C3 88.8(3) . .
C4 Os2 C3 177.7(3) . .
C6 Os2 Os1 156.5(2) . .
C5 Os2 Os1 97.34(16) . .
C4 Os2 Os1 92.6(2) . .
C3 Os2 Os1 85.39(18) . .
C6 Os2 Os3 96.6(2) . .
C5 Os2 Os3 157.64(16) . .
C4 Os2 Os3 88.4(2) . .
C3 Os2 Os3 91.4(2) . .
Os1 Os2 Os3 60.420(8) . .
C9 Os3 C10 102.1(3) . .
C9 Os3 C7 92.3(3) . .
C10 Os3 C7 87.9(3) . .
C9 Os3 C8 92.5(3) . .
C10 Os3 C8 92.4(3) . .
C7 Os3 C8 175.0(2) . .
C9 Os3 Os2 95.4(3) . .
C10 Os3 Os2 162.25(18) . .
C7 Os3 Os2 88.33(19) . .
C8 Os3 Os2 89.91(18) . .
C9 Os3 Os1 155.0(3) . .
C10 Os3 Os1 102.91(18) . .
C7 Os3 Os1 88.63(17) . .
C8 Os3 Os1 86.46(16) . .
Os2 Os3 Os1 59.661(7) . .
C17 P1 C23 103.3(2) . .
C17 P1 C11 102.3(2) . .
C23 P1 C11 106.6(2) . .
C17 P1 Os1 115.61(17) . .
C23 P1 Os1 120.37(17) . .
C11 P1 Os1 106.95(17) . .
C29 P2 C35 100.0(3) . .
C29 P2 C12 104.6(3) . .
C35 P2 C12 108.2(3) . .
C29 P2 C35B 109.6(6) . .
C12 P2 C35B 93.6(7) . .
C29 P2 Os1 115.5(2) . .
C35 P2 Os1 120.1(3) . .
C12 P2 Os1 107.18(18) . .
C35B P2 Os1 122.5(8) . .
O1 C1 Os1 176.9(5) . .
O2 C2 Os1 176.0(5) . .
O3 C3 Os2 174.2(6) . .
O4 C4 Os2 175.3(6) . .
O5 C5 Os2 178.5(5) . .
O6 C6 Os2 178.3(7) . .
O7 C7 Os3 174.1(6) . .
O8 C8 Os3 175.7(5) . .
O9 C9 Os3 178.6(7) . .
O10 C10 Os3 177.0(6) . .
C16 C11 C12 118.8(5) . .
C16 C11 P1 124.3(4) . .
C12 C11 P1 116.9(4) . .
C13 C12 C11 118.7(5) . .
C13 C12 P2 123.7(4) . .
C11 C12 P2 117.6(4) . .
F1 C13 C14 118.0(5) . .
F1 C13 C12 120.9(5) . .
C14 C13 C12 121.1(5) . .
F2 C14 C15 120.2(6) . .
F2 C14 C13 119.6(6) . .
C15 C14 C13 120.2(5) . .
F3 C15 C14 120.0(5) . .
F3 C15 C16 120.4(5) . .
C14 C15 C16 119.6(5) . .
F4 C16 C15 117.3(5) . .
F4 C16 C11 121.2(5) . .
C15 C16 C11 121.5(5) . .
C18 C17 C22 118.6(5) . .
C18 C17 P1 123.2(4) . .
C22 C17 P1 118.2(4) . .
C19 C18 C17 120.1(6) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C20 C19 C18 120.6(6) . .
C20 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
C21 C20 C19 120.1(6) . .
C21 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C20 C21 C22 120.0(6) . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C21 C22 C17 120.6(6) . .
C21 C22 H22 119.7 . .
C17 C22 H22 119.7 . .
C28 C23 C24 118.8(5) . .
C28 C23 P1 120.0(4) . .
C24 C23 P1 121.1(4) . .
C25 C24 C23 119.9(6) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C26 C25 C24 120.6(6) . .
C26 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
C27 C26 C25 119.7(6) . .
C27 C26 H26 120.2 . .
C25 C26 H26 120.2 . .
C26 C27 C28 120.5(6) . .
C26 C27 H27 119.8 . .
C28 C27 H27 119.8 . .
C27 C28 C23 120.5(6) . .
C27 C28 H28 119.8 . .
C23 C28 H28 119.8 . .
C34 C29 C30 119.3(6) . .
C34 C29 P2 123.2(5) . .
C30 C29 P2 117.5(4) . .
C31 C30 C29 120.3(6) . .
C31 C30 H30 119.8 . .
C29 C30 H30 119.8 . .
C30 C31 C32 120.1(7) . .
C30 C31 H31 119.9 . .
C32 C31 H31 119.9 . .
C31 C32 C33 120.0(6) . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C32 C33 C34 120.6(6) . .
C32 C33 H33 119.7 . .
C34 C33 H33 119.7 . .
C33 C34 C29 119.6(6) . .
C33 C34 H34 120.2 . .
C29 C34 H34 120.2 . .
C36 C35 C40 121.84(15) . .
C36 C35 P2 117.1(3) . .
C40 C35 P2 121.1(3) . .
C35 C36 C37 118.29(14) . .
C35 C36 H36 120.9 . .
C37 C36 H36 120.9 . .
C38 C37 C36 120.11(14) . .
C38 C37 H37 119.9 . .
C36 C37 H37 119.9 . .
C39 C38 C37 120.07(14) . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C38 C39 C40 120.01(14) . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C35 C40 C39 119.66(15) . .
C35 C40 H40 120.2 . .
C39 C40 H40 120.2 . .
C36B C35B C40B 121.61(16) . .
C36B C35B P2 121.9(8) . .
C40B C35B P2 116.5(8) . .
C35B C36B C37B 118.40(15) . .
C35B C36B H36B 120.8 . .
C37B C36B H36B 120.8 . .
C38B C37B C36B 120.18(15) . .
C38B C37B H37B 119.9 . .
C36B C37B H37B 119.9 . .
C37B C38B C39B 119.93(15) . .
C37B C38B H38B 120.0 . .
C39B C38B H38B 120.0 . .
C40B C39B C38B 120.00(17) . .
C40B C39B H39B 120.0 . .
C38B C39B H39B 120.0 . .
C35B C40B C39B 119.74(17) . .
C35B C40B H40B 120.1 . .
C39B C40B H40B 120.1 . .
C41 Os4 C42 175.9(3) . .
C41 Os4 P3 87.41(18) . .
C42 Os4 P3 94.17(17) . .
C41 Os4 P4 94.77(19) . .
C42 Os4 P4 89.08(17) . .
P3 Os4 P4 86.81(6) . .
C41 Os4 Os6 86.20(17) . .
C42 Os4 Os6 91.44(17) . .
P3 Os4 Os6 166.22(5) . .
P4 Os4 Os6 105.87(4) . .
C41 Os4 Os5 91.41(18) . .
C42 Os4 Os5 84.52(17) . .
P3 Os4 Os5 108.73(5) . .
P4 Os4 Os5 163.54(4) . .
Os6 Os4 Os5 59.293(8) . .
C45 Os5 C46 103.0(3) . .
C45 Os5 C44 88.8(3) . .
C46 Os5 C44 90.8(3) . .
C45 Os5 C43 90.1(3) . .
C46 Os5 C43 93.4(3) . .
C44 Os5 C43 175.8(3) . .
C45 Os5 Os6 164.30(17) . .
C46 Os5 Os6 92.12(18) . .
C44 Os5 Os6 86.88(19) . .
C43 Os5 Os6 93.2(2) . .
C45 Os5 Os4 104.76(18) . .
C46 Os5 Os4 152.20(18) . .
C44 Os5 Os4 90.85(18) . .
C43 Os5 Os4 85.6(2) . .
Os6 Os5 Os4 60.266(8) . .
C50 Os6 C49 102.3(3) . .
C50 Os6 C48 91.7(3) . .
C49 Os6 C48 91.5(3) . .
C50 Os6 C47 91.3(3) . .
C49 Os6 C47 90.8(3) . .
C48 Os6 C47 175.8(3) . .
C50 Os6 Os5 158.81(17) . .
C49 Os6 Os5 98.63(19) . .
C48 Os6 Os5 90.80(18) . .
C47 Os6 Os5 85.34(19) . .
C50 Os6 Os4 98.77(17) . .
C49 Os6 Os4 158.80(19) . .
C48 Os6 Os4 85.79(17) . .
C47 Os6 Os4 90.78(18) . .
Os5 Os6 Os4 60.440(8) . .
C63 P3 C51 103.5(3) . .
C63 P3 C57B 111.8(5) . .
C51 P3 C57B 84.7(7) . .
C63 P3 C57 103.7(3) . .
C51 P3 C57 104.4(3) . .
C63 P3 Os4 115.8(2) . .
C51 P3 Os4 108.3(2) . .
C57B P3 Os4 125.2(5) . .
C57 P3 Os4 119.5(2) . .
C75 P4 C69 105.3(3) . .
C75 P4 C52 102.2(3) . .
C69 P4 C52 102.9(3) . .
C75 P4 Os4 114.71(19) . .
C69 P4 Os4 121.6(2) . .
C52 P4 Os4 107.8(2) . .
O11 C41 Os4 175.8(5) . .
O12 C42 Os4 176.6(5) . .
O13 C43 Os5 173.4(6) . .
O14 C44 Os5 174.8(5) . .
O15 C45 Os5 177.6(6) . .
O16 C46 Os5 179.9(6) . .
O17 C47 Os6 175.7(5) . .
O18 C48 Os6 175.5(5) . .
O19 C49 Os6 178.1(6) . .
O20 C50 Os6 178.5(5) . .
C52 C51 C56 123.6(7) . .
C52 C51 P3 118.4(4) . .
C56 C51 P3 117.4(6) . .
C53 C52 C51 115.7(6) . .
C53 C52 P4 126.1(6) . .
C51 C52 P4 118.0(5) . .
F5 C53 C52 119.5(7) . .
F5 C53 C54 119.1(8) . .
C52 C53 C54 121.3(9) . .
F6 C54 C55 121.0(7) . .
F6 C54 C53 117.6(9) . .
C55 C54 C53 121.4(8) . .
F7 C55 C54 120.0(8) . .
F7 C55 C56 119.4(9) . .
C54 C55 C56 120.6(7) . .
F8 C56 C55 118.7(7) . .
F8 C56 C51 124.1(8) . .
C55 C56 C51 117.2(8) . .
F5B C53B C54B 113.2(11) . .
F6B C54B C55B 121.9(12) . .
F6B C54B C53B 124.9(14) . .
C55B C54B C53B 113.1(11) . .
C54B C55B F7B 117.4(12) . .
C54B C55B C56B 121.7(11) . .
F7B C55B C56B 120.7(13) . .
F8B C56B C55B 117.9(11) . .
C58 C57 C62 120.0 . .
C58 C57 P3 114.5(3) . .
C62 C57 P3 125.5(3) . .
C57 C58 C59 120.0 . .
C57 C58 H58 120.0 . .
C59 C58 H58 120.0 . .
C60 C59 C58 120.0 . .
C60 C59 H59 120.0 . .
C58 C59 H59 120.0 . .
C61 C60 C59 120.0 . .
C61 C60 H60 120.0 . .
C59 C60 H60 120.0 . .
C62 C61 C60 120.0 . .
C62 C61 H61 120.0 . .
C60 C61 H61 120.0 . .
C61 C62 C57 120.0 . .
C61 C62 H62 120.0 . .
C57 C62 H62 120.0 . .
C58B C57B C62B 121.72(18) . .
C58B C57B P3 121.3(8) . .
C62B C57B P3 117.0(8) . .
C57B C58B C59B 118.21(16) . .
C57B C58B H58B 120.9 . .
C59B C58B H58B 120.9 . .
C60B C59B C58B 120.08(16) . .
C60B C59B H59B 120.0 . .
C58B C59B H59B 120.0 . .
C61B C60B C59B 119.97(17) . .
C61B C60B H60B 120.0 . .
C59B C60B H60B 120.0 . .
C60B C61B C62B 119.95(16) . .
C60B C61B H61B 120.0 . .
C62B C61B H61B 120.0 . .
C57B C62B C61B 119.60(16) . .
C57B C62B H62B 120.2 . .
C61B C62B H62B 120.2 . .
C64 C63 C68 118.5(6) . .
C64 C63 P3 118.6(5) . .
C68 C63 P3 122.5(5) . .
C63 C64 C65 121.4(7) . .
C63 C64 H64 119.3 . .
C65 C64 H64 119.3 . .
C66 C65 C64 119.5(7) . .
C66 C65 H65 120.3 . .
C64 C65 H65 120.3 . .
C67 C66 C65 120.0(6) . .
C67 C66 H66 120.0 . .
C65 C66 H66 120.0 . .
C66 C67 C68 120.4(6) . .
C66 C67 H67 119.8 . .
C68 C67 H67 119.8 . .
C63 C68 C67 120.1(7) . .
C63 C68 H68 119.9 . .
C67 C68 H68 119.9 . .
C70 C69 C74 119.6(6) . .
C70 C69 P4 117.1(6) . .
C74 C69 P4 123.2(5) . .
C71 C70 C69 119.8(8) . .
C71 C70 H70 120.1 . .
C69 C70 H70 120.1 . .
C72 C71 C70 120.6(8) . .
C72 C71 H71 119.7 . .
C70 C71 H71 119.7 . .
C71 C72 C73 120.1(7) . .
C71 C72 H72 120.0 . .
C73 C72 H72 120.0 . .
C74 C73 C72 119.9(8) . .
C74 C73 H73 120.1 . .
C72 C73 H73 120.1 . .
C73 C74 C69 120.0(7) . .
C73 C74 H74 120.0 . .
C69 C74 H74 120.0 . .
C80 C75 C76 118.9(5) . .
C80 C75 P4 122.3(4) . .
C76 C75 P4 118.5(4) . .
C77 C76 C75 120.0(6) . .
C77 C76 H76 120.0 . .
C75 C76 H76 120.0 . .
C78 C77 C76 120.4(6) . .
C78 C77 H77 119.8 . .
C76 C77 H77 119.8 . .
C77 C78 C79 120.0(6) . .
C77 C78 H78 120.0 . .
C79 C78 H78 120.0 . .
C78 C79 C80 120.5(6) . .
C78 C79 H79 119.7 . .
C80 C79 H79 119.7 . .
C79 C80 C75 120.2(5) . .
C79 C80 H80 119.9 . .
C75 C80 H80 119.9 . .
C2S C1S C6S 123.6 . .
C2S C1S H1S 118.2 . .
C6S C1S H1S 118.2 . .
C1S C2S C3S 116.6 . .
C1S C2S H2S 121.7 . .
C3S C2S H2S 121.7 . .
C4S C3S C2S 120.3 . .
C4S C3S H3S 119.8 . .
C2S C3S H3S 119.8 . .
C3S C4S C5S 120.0 . .
C3S C4S H4S 120.0 . .
C5S C4S H4S 120.0 . .
C6S C5S C4S 120.0 . .
C6S C5S H5S 120.0 . .
C4S C5S H5S 120.0 . .
C1S C6S C5S 119.4 . .
C1S C6S H6S 120.3 . .
C5S C6S H6S 120.3 . .
C9S C7S C8S 117.0(6) 2_667 .
C9S C7S H7S 121.5 2_667 .
C8S C7S H7S 121.5 . .
C9S C8S C7S 122.2(12) . .
C9S C8S H8S 118.9 . .
C7S C8S H8S 118.9 . .
C8S C9S C7S 120.3(12) . 2_667
C8S C9S H9S 119.9 . .
C7S C9S H9S 119.9 2_667 .
C8B C7B C12B 120.0 . .
C8B C7B H7B 120.0 . .
C12B C7B H7B 120.0 . .
C7B C8B C9B 120.0 . .
C7B C8B H8B 120.0 . .
C9B C8B H8B 120.0 . .
C8B C9B C10B 120.00(5) . .
C8B C9B H9B 120.0 . .
C10B C9B H9B 120.0 . .
C11B C10B C9B 120.0 . .
C11B C10B H10B 120.0 . .
C9B C10B H10B 120.0 . .
C12B C11B C10B 120.0 . .
C12B C11B H11B 120.0 . .
C10B C11B H11B 120.0 . .
C11B C12B C7B 120.0 . .
C11B C12B H12B 120.0 . .
C7B C12B H12B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Os1 C1 1.912(6) .
Os1 C2 1.939(6) .
Os1 P2 2.2762(15) .
Os1 P1 2.2896(13) .
Os1 Os2 2.8871(3) .
Os1 Os3 2.9093(3) .
Os2 C6 1.901(7) .
Os2 C5 1.921(6) .
Os2 C4 1.948(7) .
Os2 C3 1.952(7) .
Os2 Os3 2.8948(4) .
Os3 C9 1.900(7) .
Os3 C10 1.911(7) .
Os3 C7 1.949(6) .
Os3 C8 1.952(6) .
P1 C17 1.825(5) .
P1 C23 1.838(5) .
P1 C11 1.854(5) .
P2 C29 1.819(6) .
P2 C35 1.838(4) .
P2 C12 1.851(6) .
P2 C35B 1.891(7) .
C1 O1 1.159(7) .
C2 O2 1.149(7) .
C3 O3 1.133(8) .
C4 O4 1.134(8) .
C5 O5 1.134(7) .
C6 O6 1.147(8) .
C7 O7 1.141(7) .
C8 O8 1.134(7) .
C9 O9 1.141(8) .
C10 O10 1.144(8) .
C11 C16 1.388(7) .
C11 C12 1.410(7) .
C12 C13 1.392(8) .
C13 F1 1.334(7) .
C13 C14 1.379(9) .
C14 F2 1.341(6) .
C14 C15 1.374(9) .
C15 F3 1.340(6) .
C15 C16 1.378(8) .
C16 F4 1.343(6) .
C17 C18 1.393(8) .
C17 C22 1.402(8) .
C18 C19 1.384(8) .
C18 H18 0.9500 .
C19 C20 1.380(10) .
C19 H19 0.9500 .
C20 C21 1.375(10) .
C20 H20 0.9500 .
C21 C22 1.386(8) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C28 1.387(8) .
C23 C24 1.400(8) .
C24 C25 1.387(9) .
C24 H24 0.9500 .
C25 C26 1.377(10) .
C25 H25 0.9500 .
C26 C27 1.376(9) .
C26 H26 0.9500 .
C27 C28 1.383(8) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C34 1.394(8) .
C29 C30 1.400(9) .
C30 C31 1.379(9) .
C30 H30 0.9500 .
C31 C32 1.380(10) .
C31 H31 0.9500 .
C32 C33 1.382(11) .
C32 H32 0.9500 .
C33 C34 1.388(9) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.3763(11) .
C35 C40 1.3846(11) .
C36 C37 1.4201(11) .
C36 H36 0.9500 .
C37 C38 1.3897(11) .
C37 H37 0.9500 .
C38 C39 1.3896(11) .
C38 H38 0.9500 .
C39 C40 1.3897(11) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C35B C36B 1.3767(11) .
C35B C40B 1.3851(11) .
C36B C37B 1.4202(11) .
C36B H36B 0.9500 .
C37B C38B 1.3899(11) .
C37B H37B 0.9500 .
C38B C39B 1.3900(12) .
C38B H38B 0.9500 .
C39B C40B 1.3899(12) .
C39B H39B 0.9500 .
C40B H40B 0.9500 .
Os4 C41 1.932(6) .
Os4 C42 1.933(6) .
Os4 P3 2.2809(15) .
Os4 P4 2.2902(15) .
Os4 Os6 2.9195(3) .
Os4 Os5 2.9245(3) .
Os5 C45 1.902(7) .
Os5 C46 1.924(6) .
Os5 C44 1.937(6) .
Os5 C43 1.952(6) .
Os5 Os6 2.8907(3) .
Os6 C50 1.906(6) .
Os6 C49 1.912(6) .
Os6 C48 1.951(6) .
Os6 C47 1.951(6) .
P3 C63 1.819(6) .
P3 C51 1.841(7) .
P3 C57B 1.844(7) .
P3 C57 1.872(4) .
P4 C75 1.829(6) .
P4 C69 1.839(6) .
P4 C52 1.853(6) .
C41 O11 1.151(7) .
C42 O12 1.142(7) .
C43 O13 1.135(8) .
C44 O14 1.141(7) .
C45 O15 1.148(8) .
C46 O16 1.134(7) .
C47 O17 1.136(7) .
C48 O18 1.142(7) .
C49 O19 1.144(7) .
C50 O20 1.143(7) .
C51 C52 1.394(10) .
C51 C56 1.412(9) .
C52 C53 1.388(10) .
C53 F5 1.355(10) .
C53 C54 1.393(11) .
C54 F6 1.345(9) .
C54 C55 1.351(14) .
C55 F7 1.349(9) .
C55 C56 1.380(13) .
C56 F8 1.346(10) .
C53B F5B 1.367(13) .
C53B C54B 1.403(13) .
C54B F6B 1.353(12) .
C54B C55B 1.356(17) .
C55B F7B 1.358(12) .
C55B C56B 1.376(15) .
C56B F8B 1.333(14) .
C57 C58 1.3900 .
C57 C62 1.3900 .
C58 C59 1.3900 .
C58 H58 0.9500 .
C59 C60 1.3900 .
C59 H59 0.9500 .
C60 C61 1.3900 .
C60 H60 0.9500 .
C61 C62 1.3900 .
C61 H61 0.9500 .
C62 H62 0.9500 .
C57B C58B 1.3766(11) .
C57B C62B 1.3849(11) .
C58B C59B 1.4205(11) .
C58B H58B 0.9500 .
C59B C60B 1.3900(11) .
C59B H59B 0.9500 .
C60B C61B 1.3900(11) .
C60B H60B 0.9500 .
C61B C62B 1.3901(11) .
C61B H61B 0.9500 .
C62B H62B 0.9500 .
C63 C64 1.389(10) .
C63 C68 1.391(9) .
C64 C65 1.392(10) .
C64 H64 0.9500 .
C65 C66 1.383(11) .
C65 H65 0.9500 .
C66 C67 1.378(10) .
C66 H66 0.9500 .
C67 C68 1.401(9) .
C67 H67 0.9500 .
C68 H68 0.9500 .
C69 C70 1.386(9) .
C69 C74 1.392(10) .
C70 C71 1.382(12) .
C70 H70 0.9500 .
C71 C72 1.367(14) .
C71 H71 0.9500 .
C72 C73 1.389(12) .
C72 H72 0.9500 .
C73 C74 1.381(10) .
C73 H73 0.9500 .
C74 H74 0.9500 .
C75 C80 1.396(8) .
C75 C76 1.399(8) .
C76 C77 1.393(8) .
C76 H76 0.9500 .
C77 C78 1.374(9) .
C77 H77 0.9500 .
C78 C79 1.380(9) .
C78 H78 0.9500 .
C79 C80 1.384(8) .
C79 H79 0.9500 .
C80 H80 0.9500 .
C1S C2S 1.3629 .
C1S C6S 1.3795 .
C1S H1S 0.9498 .
C2S C3S 1.4509 .
C2S H2S 0.9500 .
C3S C4S 1.3900 .
C3S H3S 0.9500 .
C4S C5S 1.3900 .
C4S H4S 0.9500 .
C5S C6S 1.3899 .
C5S H5S 0.9500 .
C6S H6S 0.9500 .
C7S C9S 1.394(7) 2_667
C7S C8S 1.396(7) .
C7S H7S 0.9500 .
C8S C9S 1.387(8) .
C8S H8S 0.9500 .
C9S C7S 1.394(7) 2_667
C9S H9S 0.9500 .
C7B C8B 1.3900 .
C7B C12B 1.3900 .
C7B H7B 0.9500 .
C8B C9B 1.3900 .
C8B H8B 0.9500 .
C9B C10B 1.3900 .
C9B H9B 0.9500 .
C10B C11B 1.3900 .
C10B H10B 0.9500 .
C11B C12B 1.3900 .
C11B H11B 0.9500 .
C12B H12B 0.9500 .
