# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1498690'
_audit_update_record             
;
2016-09-09 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '[Os(H)(CO)(bpy)(tpp)2]+.PF6-.C7 H8'
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H39 N2 O Os P2, P F6, C7 H8'
_chemical_formula_sum            'C54 H47 F6 N2 O Os P6'
_chemical_formula_weight         1136.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.6490(7)
_cell_length_b                   14.7296(7)
_cell_length_c                   23.2685(12)
_cell_angle_alpha                103.4470(10)
_cell_angle_beta                 96.362(2)
_cell_angle_gamma                91.092(2)
_cell_volume                     4847.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9646
_cell_measurement_theta_min      2.2207
_cell_measurement_theta_max      30.2136

_exptl_crystal_description       block
_exptl_crystal_colour            'translucent orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_F_000             2270
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.115
_exptl_absorpt_coefficient_mu    2.794
_shelx_estimated_absorpt_T_min   0.416
_shelx_estimated_absorpt_T_max   0.739
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   I\mS
_diffrn_measurement_device_type  'D8 VENTURE DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            275859
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.859
_diffrn_reflns_theta_max         30.653
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             26649
_reflns_number_gt                23274
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v4.2.9'
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+25.0637P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26649
_refine_ls_number_parameters     1268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.0886
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.286
_refine_ls_restrained_S_all      1.286
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Os1A Os 0.77194(2) 0.40574(2) 0.01654(2) 0.01011(4) Uani 1 1 d . . . . .
P1A P 0.71549(6) 0.40236(6) -0.08250(4) 0.00938(17) Uani 1 1 d . . . . .
P2A P 0.81030(7) 0.42051(8) 0.11942(5) 0.0168(2) Uani 1 1 d . . . . .
O1A O 0.9129(2) 0.5567(2) 0.01673(16) 0.0273(7) Uani 1 1 d . . . . .
N1A N 0.8490(2) 0.2821(2) -0.00667(15) 0.0136(6) Uani 1 1 d . . . . .
N2A N 0.6766(2) 0.2940(2) 0.01544(15) 0.0133(6) Uani 1 1 d . . . . .
C1A C 0.9369(3) 0.2808(3) -0.0176(2) 0.0200(8) Uani 1 1 d . . . . .
H1A H 0.9672 0.3381 -0.0182 0.024 Uiso 1 1 calc R U . . .
C2A C 0.9857(3) 0.2005(3) -0.0280(2) 0.0282(10) Uani 1 1 d . . . . .
H2A H 1.0477 0.2024 -0.0363 0.034 Uiso 1 1 calc R U . . .
C3A C 0.9425(3) 0.1176(3) -0.0261(3) 0.0334(11) Uani 1 1 d . . . . .
H3A H 0.9746 0.0614 -0.0321 0.040 Uiso 1 1 calc R U . . .
C5A C 0.6505(3) 0.1289(3) 0.0007(2) 0.0269(10) Uani 1 1 d . . . . .
H5A H 0.6735 0.0680 -0.0076 0.032 Uiso 1 1 calc R U . . .
C4A C 0.8515(3) 0.1175(3) -0.0153(3) 0.0311(11) Uani 1 1 d . . . . .
H4A H 0.8205 0.0610 -0.0137 0.037 Uiso 1 1 calc R U . . .
C6A C 0.5597(3) 0.1412(3) 0.0102(2) 0.0317(11) Uani 1 1 d . . . . .
H6A H 0.5193 0.0888 0.0077 0.038 Uiso 1 1 calc R U . . .
C7A C 0.5279(3) 0.2316(3) 0.0234(2) 0.0248(9) Uani 1 1 d . . . . .
H7A H 0.4660 0.2419 0.0308 0.030 Uiso 1 1 calc R U . . .
C8A C 0.5882(3) 0.3054(3) 0.02537(18) 0.0174(8) Uani 1 1 d . . . . .
H8A H 0.5665 0.3669 0.0341 0.021 Uiso 1 1 calc R U . . .
C9A C 0.7081(3) 0.2066(3) 0.00351(19) 0.0177(8) Uani 1 1 d . . . . .
C10A C 0.8055(3) 0.2006(3) -0.00679(19) 0.0184(8) Uani 1 1 d . . . . .
C11A C 0.5994(2) 0.3488(3) -0.10229(17) 0.0116(7) Uani 1 1 d . . . . .
C12A C 0.5820(3) 0.2523(3) -0.11590(18) 0.0154(8) Uani 1 1 d . . . . .
H12A H 0.6317 0.2117 -0.1199 0.018 Uiso 1 1 calc R U . . .
C13A C 0.4925(3) 0.2153(3) -0.12367(19) 0.0200(8) Uani 1 1 d . . . . .
H13A H 0.4811 0.1494 -0.1339 0.024 Uiso 1 1 calc R U . . .
C14A C 0.4197(3) 0.2737(3) -0.1166(2) 0.0224(9) Uani 1 1 d . . . . .
H14A H 0.3586 0.2479 -0.1217 0.027 Uiso 1 1 calc R U . . .
C15A C 0.4357(3) 0.3698(3) -0.10195(19) 0.0212(9) Uani 1 1 d . . . . .
H15A H 0.3857 0.4099 -0.0968 0.025 Uiso 1 1 calc R U . . .
C16A C 0.5251(3) 0.4074(3) -0.09484(18) 0.0157(8) Uani 1 1 d . . . . .
H16A H 0.5360 0.4733 -0.0849 0.019 Uiso 1 1 calc R U . . .
C17A C 0.7023(3) 0.5143(3) -0.10327(18) 0.0130(7) Uani 1 1 d . . . . .
C18A C 0.7057(3) 0.5989(3) -0.06101(19) 0.0179(8) Uani 1 1 d . . . . .
H18A H 0.7159 0.6000 -0.0198 0.021 Uiso 1 1 calc R U . . .
C19A C 0.6941(3) 0.6821(3) -0.0793(2) 0.0217(9) Uani 1 1 d . . . . .
H19A H 0.6982 0.7399 -0.0505 0.026 Uiso 1 1 calc R U . . .
C20A C 0.6767(3) 0.6809(3) -0.1394(2) 0.0209(9) Uani 1 1 d . . . . .
H20A H 0.6675 0.7377 -0.1515 0.025 Uiso 1 1 calc R U . . .
C21A C 0.6726(3) 0.5965(3) -0.1816(2) 0.0191(8) Uani 1 1 d . . . . .
H21A H 0.6609 0.5956 -0.2228 0.023 Uiso 1 1 calc R U . . .
C22A C 0.6856(3) 0.5134(3) -0.16401(18) 0.0156(8) Uani 1 1 d . . . . .
H22A H 0.6832 0.4559 -0.1930 0.019 Uiso 1 1 calc R U . . .
C23A C 0.7860(3) 0.3422(3) -0.13879(17) 0.0124(7) Uani 1 1 d . . . . .
C24A C 0.7550(3) 0.2705(3) -0.18805(18) 0.0166(8) Uani 1 1 d . . . . .
H24A H 0.6926 0.2482 -0.1942 0.020 Uiso 1 1 calc R U . . .
C25A C 0.8153(3) 0.2314(3) -0.22850(19) 0.0197(8) Uani 1 1 d . . . . .
H25A H 0.7937 0.1826 -0.2621 0.024 Uiso 1 1 calc R U . . .
C26A C 0.9061(3) 0.2634(3) -0.2200(2) 0.0224(9) Uani 1 1 d . . . . .
H26A H 0.9472 0.2358 -0.2472 0.027 Uiso 1 1 calc R U . . .
C27A C 0.9370(3) 0.3354(3) -0.1718(2) 0.0261(10) Uani 1 1 d . . . . .
H27A H 0.9992 0.3585 -0.1665 0.031 Uiso 1 1 calc R U . . .
C28A C 0.8780(3) 0.3746(3) -0.1309(2) 0.0214(9) Uani 1 1 d . . . . .
H28A H 0.9001 0.4235 -0.0976 0.026 Uiso 1 1 calc R U . . .
C29A C 0.9187(3) 0.3716(4) 0.1403(2) 0.0241(9) Uani 1 1 d . . . . .
C30A C 0.9959(4) 0.3952(4) 0.1146(3) 0.0209(12) Uani 0.792(8) 1 d . . P A 1
H30A H 0.9897 0.4348 0.0876 0.025 Uiso 0.792(8) 1 calc R U P A 1
C31A C 1.0807(4) 0.3607(6) 0.1286(4) 0.0235(15) Uani 0.792(8) 1 d . . P A 1
H31A H 1.1321 0.3748 0.1101 0.028 Uiso 0.792(8) 1 calc R U P A 1
C32A C 1.0908(5) 0.3060(8) 0.1693(4) 0.0303(18) Uani 0.792(8) 1 d . . P A 1
H32A H 1.1483 0.2802 0.1777 0.036 Uiso 0.792(8) 1 calc R U P A 1
C33A C 1.0169(4) 0.2890(6) 0.1979(3) 0.041(2) Uani 0.792(8) 1 d . . P A 1
H33A H 1.0242 0.2528 0.2268 0.050 Uiso 0.792(8) 1 calc R U P A 1
C34A C 0.9319(4) 0.3243(6) 0.1846(3) 0.0369(18) Uani 0.792(8) 1 d . . P A 1
H34A H 0.8827 0.3157 0.2065 0.044 Uiso 0.792(8) 1 calc R U P A 1
C30C C 0.9162(13) 0.2527(16) 0.1206(11) 0.024(5) Uani 0.208(8) 1 d . . P A 2
H30C H 0.8604 0.2172 0.1051 0.029 Uiso 0.208(8) 1 calc R U P A 2
C31C C 0.9987(16) 0.2093(17) 0.1279(12) 0.033(6) Uani 0.208(8) 1 d . . P A 2
H31C H 1.0004 0.1432 0.1210 0.040 Uiso 0.208(8) 1 calc R U P A 2
C32C C 1.080(2) 0.267(2) 0.1461(15) 0.027(6) Uani 0.208(8) 1 d . . P A 2
H32C H 1.1376 0.2385 0.1499 0.032 Uiso 0.208(8) 1 calc R U P A 2
C33C C 1.0797(17) 0.359(2) 0.1578(16) 0.022(6) Uani 0.208(8) 1 d . . P A 2
H33C H 1.1351 0.3960 0.1715 0.027 Uiso 0.208(8) 1 calc R U P A 2
C34C C 0.9923(15) 0.4025(17) 0.1492(14) 0.026(5) Uani 0.208(8) 1 d . . P A 2
H34C H 0.9975 0.4676 0.1514 0.031 Uiso 0.208(8) 1 calc R U P A 2
C35A C 0.8244(3) 0.5390(3) 0.16779(19) 0.0243(10) Uani 1 1 d . . . . .
C36A C 0.8076(3) 0.6184(4) 0.1469(2) 0.0275(10) Uani 1 1 d . . . . .
H36A H 0.7880 0.6128 0.1058 0.033 Uiso 1 1 calc R U . . .
C37A C 0.8192(3) 0.7070(4) 0.1860(2) 0.0362(13) Uani 1 1 d . . . . .
H37A H 0.8084 0.7614 0.1714 0.043 Uiso 1 1 calc R U . . .
C38A C 0.8465(3) 0.7151(5) 0.2460(3) 0.0458(17) Uani 1 1 d . . . . .
H38A H 0.8531 0.7751 0.2727 0.055 Uiso 1 1 calc R U . . .
C39A C 0.8641(4) 0.6367(5) 0.2670(2) 0.0482(18) Uani 1 1 d . . . . .
H39A H 0.8841 0.6428 0.3080 0.058 Uiso 1 1 calc R U . . .
C40A C 0.8530(3) 0.5482(4) 0.2286(2) 0.0358(12) Uani 1 1 d . . . . .
H40A H 0.8647 0.4942 0.2435 0.043 Uiso 1 1 calc R U . . .
C41A C 0.7206(3) 0.3671(3) 0.15103(18) 0.0195(8) Uani 1 1 d . . . . .
C42A C 0.6491(3) 0.4214(3) 0.17185(19) 0.0223(9) Uani 1 1 d . . . . .
H42A H 0.6525 0.4869 0.1750 0.027 Uiso 1 1 calc R U . . .
C43A C 0.5725(3) 0.3804(4) 0.1882(2) 0.0313(11) Uani 1 1 d . . . . .
H43A H 0.5236 0.4177 0.2020 0.038 Uiso 1 1 calc R U . . .
C44A C 0.5680(4) 0.2852(4) 0.1841(2) 0.0385(13) Uani 1 1 d . . . . .
H44A H 0.5161 0.2572 0.1955 0.046 Uiso 1 1 calc R U . . .
C45A C 0.6390(4) 0.2307(4) 0.1636(2) 0.0389(13) Uani 1 1 d . . . . .
H45A H 0.6357 0.1653 0.1611 0.047 Uiso 1 1 calc R U . . .
C46A C 0.7145(3) 0.2710(4) 0.1469(2) 0.0299(10) Uani 1 1 d . . . . .
H46A H 0.7627 0.2332 0.1326 0.036 Uiso 1 1 calc R U . . .
C47A C 0.8591(3) 0.4991(3) 0.01705(18) 0.0154(8) Uani 1 1 d . . . . .
H1OS H 0.689(4) 0.481(4) 0.034(2) 0.029(14) Uiso 1 1 d . . . . .
Os1B Os 0.59226(2) 0.25066(2) 0.48997(2) 0.01700(4) Uani 1 1 d . . . . .
P1B P 0.54282(7) 0.22449(7) 0.38696(4) 0.01306(19) Uani 1 1 d . . . . .
P2B P 0.63159(7) 0.27672(7) 0.59415(4) 0.01261(19) Uani 1 1 d . . . . .
O1B O 0.4562(4) 0.4031(4) 0.5078(2) 0.0226(14) Uani 0.558(6) 1 d . . P . .
O2C O 0.4620(6) 0.0959(6) 0.4994(3) 0.032(2) Uani 0.442(6) 1 d . . P . .
N1B N 0.7031(2) 0.3406(2) 0.48220(15) 0.0188(7) Uani 1 1 d . . . . .
N2B N 0.7032(3) 0.1599(2) 0.47550(16) 0.0196(7) Uani 1 1 d . . . . .
C1B C 0.6971(3) 0.4324(3) 0.48395(19) 0.0241(9) Uani 1 1 d . . . . .
H1B H 0.6389 0.4592 0.4872 0.029 Uiso 1 1 calc R U . . .
C2B C 0.7717(4) 0.4889(3) 0.4812(2) 0.0328(11) Uani 1 1 d . . . . .
H2B H 0.7649 0.5532 0.4822 0.039 Uiso 1 1 calc R U . . .
C3B C 0.8564(4) 0.4503(4) 0.4771(2) 0.0381(13) Uani 1 1 d . . . . .
H3B H 0.9092 0.4881 0.4761 0.046 Uiso 1 1 calc R U . . .
C4B C 0.8636(3) 0.3569(4) 0.4746(2) 0.0312(11) Uani 1 1 d . . . . .
H4B H 0.9216 0.3295 0.4718 0.037 Uiso 1 1 calc R U . . .
C5B C 0.8621(4) 0.1475(4) 0.4614(2) 0.0325(11) Uani 1 1 d . . . . .
H5B H 0.9189 0.1764 0.4576 0.039 Uiso 1 1 calc R U . . .
C6B C 0.8551(4) 0.0526(4) 0.4578(2) 0.0401(13) Uani 1 1 d . . . . .
H6B H 0.9069 0.0154 0.4511 0.048 Uiso 1 1 calc R U . . .
C7B C 0.7726(4) 0.0125(4) 0.4639(2) 0.0377(13) Uani 1 1 d . . . . .
H7B H 0.7667 -0.0525 0.4620 0.045 Uiso 1 1 calc R U . . .
C8B C 0.6978(4) 0.0680(3) 0.4731(2) 0.0291(10) Uani 1 1 d . . . . .
H8B H 0.6409 0.0402 0.4778 0.035 Uiso 1 1 calc R U . . .
C9B C 0.7850(3) 0.2001(3) 0.47053(19) 0.0231(9) Uani 1 1 d . . . . .
C10B C 0.7857(3) 0.3019(3) 0.47616(19) 0.0212(9) Uani 1 1 d . . . . .
C11B C 0.4187(3) 0.2221(3) 0.36475(18) 0.0157(8) Uani 1 1 d . . . . .
C12B C 0.3548(3) 0.2246(3) 0.4049(2) 0.0202(8) Uani 1 1 d . . . . .
H12B H 0.3752 0.2315 0.4460 0.024 Uiso 1 1 calc R U . . .
C13B C 0.2608(3) 0.2171(3) 0.3852(2) 0.0239(9) Uani 1 1 d . . . . .
H13B H 0.2175 0.2188 0.4129 0.029 Uiso 1 1 calc R U . . .
C14B C 0.2307(3) 0.2074(3) 0.3257(2) 0.0225(9) Uani 1 1 d . . . . .
H14B H 0.1667 0.2023 0.3124 0.027 Uiso 1 1 calc R U . . .
C15B C 0.2937(3) 0.2049(3) 0.2852(2) 0.0227(9) Uani 1 1 d . . . . .
H15B H 0.2729 0.1983 0.2442 0.027 Uiso 1 1 calc R U . . .
C16B C 0.3871(3) 0.2119(3) 0.30443(19) 0.0202(8) Uani 1 1 d . . . . .
H16B H 0.4300 0.2097 0.2765 0.024 Uiso 1 1 calc R U . . .
C17B C 0.5735(3) 0.1160(3) 0.33889(18) 0.0162(8) Uani 1 1 d . . . . .
C18B C 0.5551(3) 0.0334(3) 0.35634(19) 0.0197(8) Uani 1 1 d . . . . .
H18B H 0.5280 0.0360 0.3919 0.024 Uiso 1 1 calc R U . . .
C19B C 0.5762(3) -0.0525(3) 0.3219(2) 0.0250(9) Uani 1 1 d . . . . .
H19B H 0.5636 -0.1082 0.3342 0.030 Uiso 1 1 calc R U . . .
C20B C 0.6154(3) -0.0573(3) 0.2699(2) 0.0293(10) Uani 1 1 d . . . . .
H20B H 0.6314 -0.1158 0.2470 0.035 Uiso 1 1 calc R U . . .
C21B C 0.6314(3) 0.0242(3) 0.2512(2) 0.0288(10) Uani 1 1 d . . . . .
H21B H 0.6565 0.0210 0.2149 0.035 Uiso 1 1 calc R U . . .
C22B C 0.6105(3) 0.1103(3) 0.2856(2) 0.0242(9) Uani 1 1 d . . . . .
H22B H 0.6216 0.1656 0.2726 0.029 Uiso 1 1 calc R U . . .
C23B C 0.5881(3) 0.3177(3) 0.35698(17) 0.0150(7) Uani 1 1 d . . . . .
C24B C 0.5364(3) 0.3959(3) 0.35419(19) 0.0197(8) Uani 1 1 d . . . . .
H24B H 0.4739 0.3957 0.3617 0.024 Uiso 1 1 calc R U . . .
C25B C 0.5754(3) 0.4736(3) 0.3406(2) 0.0238(9) Uani 1 1 d . . . . .
H25B H 0.5396 0.5263 0.3389 0.029 Uiso 1 1 calc R U . . .
C26B C 0.6661(3) 0.4749(3) 0.3294(2) 0.0241(9) Uani 1 1 d . . . . .
H26B H 0.6927 0.5283 0.3202 0.029 Uiso 1 1 calc R U . . .
C27B C 0.7181(3) 0.3980(3) 0.3318(2) 0.0228(9) Uani 1 1 d . . . . .
H27B H 0.7803 0.3985 0.3238 0.027 Uiso 1 1 calc R U . . .
C28B C 0.6797(3) 0.3203(3) 0.34576(18) 0.0187(8) Uani 1 1 d . . . . .
H28B H 0.7161 0.2681 0.3477 0.022 Uiso 1 1 calc R U . . .
C29B C 0.5364(3) 0.2850(3) 0.63996(18) 0.0148(7) Uani 1 1 d . . . . .
C30B C 0.4446(3) 0.2726(3) 0.61531(19) 0.0190(8) Uani 1 1 d . . . . .
H30B H 0.4293 0.2576 0.5733 0.023 Uiso 1 1 calc R U . . .
C31B C 0.3752(3) 0.2823(3) 0.6526(2) 0.0214(9) Uani 1 1 d . . . . .
H31B H 0.3126 0.2732 0.6356 0.026 Uiso 1 1 calc R U . . .
C32B C 0.3963(3) 0.3049(3) 0.71365(19) 0.0196(8) Uani 1 1 d . . . . .
H32B H 0.3485 0.3121 0.7386 0.023 Uiso 1 1 calc R U . . .
C33B C 0.4880(3) 0.3171(3) 0.73856(19) 0.0220(9) Uani 1 1 d . . . . .
H33B H 0.5031 0.3323 0.7806 0.026 Uiso 1 1 calc R U . . .
C34B C 0.5571(3) 0.3070(3) 0.70162(19) 0.0196(8) Uani 1 1 d . . . . .
H34B H 0.6195 0.3152 0.7187 0.023 Uiso 1 1 calc R U . . .
C35B C 0.6981(3) 0.1821(3) 0.61376(18) 0.0160(8) Uani 1 1 d . . . . .
C36B C 0.7915(3) 0.1774(3) 0.60683(19) 0.0200(8) Uani 1 1 d . . . . .
H36B H 0.8227 0.2270 0.5962 0.024 Uiso 1 1 calc R U . . .
C37B C 0.8389(3) 0.0992(3) 0.6156(2) 0.0256(10) Uani 1 1 d . . . . .
H37B H 0.9024 0.0957 0.6107 0.031 Uiso 1 1 calc R U . . .
C38B C 0.7937(4) 0.0267(3) 0.6313(2) 0.0303(11) Uani 1 1 d . . . . .
H38B H 0.8263 -0.0260 0.6376 0.036 Uiso 1 1 calc R U . . .
C39B C 0.7011(3) 0.0309(3) 0.6380(2) 0.0280(10) Uani 1 1 d . . . . .
H39B H 0.6702 -0.0191 0.6484 0.034 Uiso 1 1 calc R U . . .
C40B C 0.6531(3) 0.1084(3) 0.6295(2) 0.0209(9) Uani 1 1 d . . . . .
H40B H 0.5897 0.1113 0.6345 0.025 Uiso 1 1 calc R U . . .
C41B C 0.7001(3) 0.3834(3) 0.63125(18) 0.0154(8) Uani 1 1 d . . . . .
C42B C 0.6697(3) 0.4660(3) 0.61764(19) 0.0194(8) Uani 1 1 d . . . . .
H42B H 0.6159 0.4644 0.5905 0.023 Uiso 1 1 calc R U . . .
C43B C 0.7176(3) 0.5507(3) 0.6434(2) 0.0229(9) Uani 1 1 d . . . . .
H43B H 0.6970 0.6065 0.6334 0.027 Uiso 1 1 calc R U . . .
C44B C 0.7953(3) 0.5539(3) 0.6837(2) 0.0259(10) Uani 1 1 d . . . . .
H44B H 0.8288 0.6116 0.7007 0.031 Uiso 1 1 calc R U . . .
C45B C 0.8241(3) 0.4728(3) 0.6990(2) 0.0266(10) Uani 1 1 d . . . . .
H45B H 0.8765 0.4751 0.7274 0.032 Uiso 1 1 calc R U . . .
C46B C 0.7767(3) 0.3881(3) 0.6729(2) 0.0224(9) Uani 1 1 d . . . . .
H46B H 0.7968 0.3328 0.6837 0.027 Uiso 1 1 calc R U . . .
C47B C 0.5037(4) 0.3480(4) 0.5016(3) 0.0072(13) Uiso 0.558(6) 1 d . . P . .
C47C C 0.5052(5) 0.1481(5) 0.4947(3) 0.0032(15) Uiso 0.442(6) 1 d . . P . .
P4A P 0.76484(9) 0.91800(9) 0.07814(6) 0.0278(3) Uani 1 1 d . . . . .
F1A F 0.6677(3) 0.9081(3) 0.0404(3) 0.0948(19) Uani 1 1 d . . . . .
F2A F 0.8648(3) 0.9258(3) 0.1134(2) 0.0633(11) Uani 1 1 d . . . . .
F3A F 0.7694(2) 0.8066(2) 0.06133(14) 0.0389(7) Uani 1 1 d . . . . .
F4A F 0.8107(3) 0.9198(3) 0.01942(18) 0.0679(12) Uani 1 1 d . . . . .
F5A F 0.7600(2) 1.0294(2) 0.09441(17) 0.0470(8) Uani 1 1 d . . . . .
F6A F 0.7213(4) 0.9119(3) 0.1361(2) 0.0795(15) Uani 1 1 d . . . . .
P3B P 0.11739(9) 0.25025(9) 0.54637(5) 0.0280(3) Uani 1 1 d . . . . .
F1B F 0.0824(2) 0.1526(2) 0.50201(16) 0.0528(10) Uani 1 1 d . . . . .
F2B F 0.1529(2) 0.3482(2) 0.58964(13) 0.0378(7) Uani 1 1 d . . . . .
F3B F 0.0161(2) 0.2650(2) 0.56555(15) 0.0401(7) Uani 1 1 d . . . . .
F4B F 0.1438(2) 0.1990(2) 0.59899(14) 0.0384(7) Uani 1 1 d . . . . .
F5B F 0.2185(2) 0.2364(3) 0.52697(13) 0.0425(8) Uani 1 1 d . . . . .
F6B F 0.0911(2) 0.3021(3) 0.49352(14) 0.0470(9) Uani 1 1 d . . . . .
C48A C 0.2223(6) 0.0191(4) 0.1668(3) 0.0557(18) Uani 1 1 d . . . . .
C49A C 0.2918(6) -0.0165(4) 0.2001(3) 0.0530(19) Uani 1 1 d . . . . .
H49A H 0.2757 -0.0482 0.2290 0.064 Uiso 1 1 calc R U . . .
C50A C 0.3822(6) -0.0071(4) 0.1925(3) 0.0582(19) Uani 1 1 d . . . . .
H50A H 0.4280 -0.0305 0.2167 0.070 Uiso 1 1 calc R U . . .
C51A C 0.4070(6) 0.0358(4) 0.1502(3) 0.062(2) Uani 1 1 d . . . . .
H51A H 0.4697 0.0409 0.1440 0.074 Uiso 1 1 calc R U . . .
C52A C 0.3396(6) 0.0718(4) 0.1166(3) 0.0580(19) Uani 1 1 d . . . . .
H52A H 0.3567 0.1025 0.0874 0.070 Uiso 1 1 calc R U . . .
C53A C 0.2485(6) 0.0641(4) 0.1243(3) 0.0570(19) Uani 1 1 d . . . . .
H53A H 0.2033 0.0894 0.1007 0.068 Uiso 1 1 calc R U . . .
C54A C 0.1239(7) 0.0115(7) 0.1765(4) 0.089(3) Uani 1 1 d . . . . .
H54A H 0.0880 0.0517 0.1553 0.133 Uiso 1 1 calc R U . . .
H54B H 0.1184 0.0313 0.2192 0.133 Uiso 1 1 calc R U . . .
H54C H 0.1006 -0.0535 0.1615 0.133 Uiso 1 1 calc R U . . .
C48B C 0.9340(6) 0.0591(8) 0.2968(4) 0.079(3) Uani 1 1 d . . . . .
C49B C 0.8696(5) 0.1007(7) 0.2638(4) 0.071(2) Uani 1 1 d . . . . .
H49B H 0.8303 0.0633 0.2314 0.085 Uiso 1 1 calc R U . . .
C50B C 0.8634(5) 0.1917(6) 0.2775(3) 0.0610(19) Uani 1 1 d . . . . .
H50B H 0.8176 0.2190 0.2555 0.073 Uiso 1 1 calc R U . . .
C51B C 0.9229(6) 0.2509(6) 0.3241(3) 0.067(2) Uani 1 1 d . . . . .
H51B H 0.9165 0.3166 0.3332 0.080 Uiso 1 1 calc R U . . .
C52B C 0.9886(4) 0.2130(7) 0.3552(3) 0.065(2) Uani 1 1 d . . . . .
H52B H 1.0308 0.2514 0.3854 0.078 Uiso 1 1 calc R U . . .
C53B C 0.9927(5) 0.1184(6) 0.3422(3) 0.061(2) Uani 1 1 d . . . . .
H53B H 1.0375 0.0913 0.3650 0.073 Uiso 1 1 calc R U . . .
C54B C 0.9392(11) -0.0411(9) 0.2838(6) 0.144(5) Uani 1 1 d . . . . .
H54D H 0.9053 -0.0685 0.2447 0.216 Uiso 1 1 calc R U . . .
H54E H 0.9121 -0.0653 0.3142 0.216 Uiso 1 1 calc R U . . .
H54F H 1.0037 -0.0575 0.2838 0.216 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Os1A C47A 1.855(4) . ?
Os1A N2A 2.132(3) . ?
Os1A N1A 2.154(3) . ?
Os1A P1A 2.3494(10) . ?
Os1A P2A 2.3556(10) . ?
Os1A H1OS 1.68(5) . ?
P1A C11A 1.825(4) . ?
P1A C17A 1.831(4) . ?
P1A C23A 1.834(4) . ?
P2A C29A 1.821(4) . ?
P2A C41A 1.824(4) . ?
P2A C35A 1.838(5) . ?
O1A C47A 1.148(5) . ?
N1A C1A 1.339(5) . ?
N1A C10A 1.348(5) . ?
N2A C8A 1.348(5) . ?
N2A C9A 1.353(5) . ?
C1A C2A 1.381(6) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.376(7) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.384(7) . ?
C3A H3A 0.9500 . ?
C5A C6A 1.380(7) . ?
C5A C9A 1.393(6) . ?
C5A H5A 0.9500 . ?
C4A C10A 1.393(6) . ?
C4A H4A 0.9500 . ?
C6A C7A 1.396(7) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.376(6) . ?
C7A H7A 0.9500 . ?
C8A H8A 0.9500 . ?
C9A C10A 1.475(6) . ?
C11A C12A 1.394(5) . ?
C11A C16A 1.403(5) . ?
C12A C13A 1.387(5) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.384(6) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.386(6) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.389(6) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.393(6) . ?
C17A C22A 1.404(6) . ?
C18A C19A 1.395(6) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.389(6) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.391(6) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.388(6) . ?
C21A H21A 0.9500 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.392(5) . ?
C23A C28A 1.399(5) . ?
C24A C25A 1.396(6) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.380(6) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.380(6) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.389(6) . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9500 . ?
C29A C34C 1.14(2) . ?
C29A C34A 1.371(7) . ?
C29A C30A 1.411(7) . ?
C29A C30C 1.70(2) . ?
C30A C31A 1.385(9) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.377(11) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.379(10) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.389(8) . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
C30C C31C 1.39(3) . ?
C30C H30C 0.9500 . ?
C31C C32C 1.42(4) . ?
C31C H31C 0.9500 . ?
C32C C33C 1.32(4) . ?
C32C H32C 0.9500 . ?
C33C C34C 1.46(3) . ?
C33C H33C 0.9500 . ?
C34C H34C 0.9500 . ?
C35A C36A 1.383(7) . ?
C35A C40A 1.405(6) . ?
C36A C37A 1.403(7) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.385(8) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.374(10) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.393(8) . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.391(6) . ?
C41A C46A 1.397(7) . ?
C42A C43A 1.395(6) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.384(8) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.385(9) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.381(7) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
Os1B C47B 1.944(6) . ?
Os1B C47C 1.989(8) . ?
Os1B N1B 2.126(4) . ?
Os1B N2B 2.130(4) . ?
Os1B P1B 2.3651(10) . ?
Os1B P2B 2.3673(10) . ?
P1B C17B 1.821(4) . ?
P1B C23B 1.823(4) . ?
P1B C11B 1.832(4) . ?
P2B C41B 1.827(4) . ?
P2B C35B 1.829(4) . ?
P2B C29B 1.836(4) . ?
O1B C47B 1.074(8) . ?
O2C C47C 1.019(11) . ?
N1B C1B 1.348(6) . ?
N1B C10B 1.355(6) . ?
N2B C8B 1.342(6) . ?
N2B C9B 1.354(6) . ?
C1B C2B 1.376(7) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.378(8) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.371(8) . ?
C3B H3B 0.9500 . ?
C4B C10B 1.394(6) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.382(8) . ?
C5B C9B 1.390(6) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.372(9) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.386(7) . ?
C7B H7B 0.9500 . ?
C8B H8B 0.9500 . ?
C9B C10B 1.475(6) . ?
C11B C12B 1.388(6) . ?
C11B C16B 1.401(6) . ?
C12B C13B 1.396(6) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.380(6) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.386(6) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.385(6) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C17B C22B 1.394(6) . ?
C17B C18B 1.399(6) . ?
C18B C19B 1.391(6) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.386(7) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.391(7) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.393(6) . ?
C21B H21B 0.9500 . ?
C22B H22B 0.9500 . ?
C23B C28B 1.396(6) . ?
C23B C24B 1.401(6) . ?
C24B C25B 1.386(6) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.383(6) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.385(6) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.387(6) . ?
C27B H27B 0.9500 . ?
C28B H28B 0.9500 . ?
C29B C34B 1.392(6) . ?
C29B C30B 1.393(6) . ?
C30B C31B 1.396(6) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.381(6) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.394(6) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.387(6) . ?
C33B H33B 0.9500 . ?
C34B H34B 0.9500 . ?
C35B C36B 1.397(6) . ?
C35B C40B 1.399(6) . ?
C36B C37B 1.400(6) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.387(7) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.382(7) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.393(6) . ?
C39B H39B 0.9500 . ?
C40B H40B 0.9500 . ?
C41B C46B 1.389(6) . ?
C41B C42B 1.395(6) . ?
C42B C43B 1.391(6) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.384(6) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.384(7) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.390(6) . ?
C45B H45B 0.9500 . ?
C46B H46B 0.9500 . ?
P4A F1A 1.572(4) . ?
P4A F6A 1.574(4) . ?
P4A F2A 1.586(4) . ?
P4A F4A 1.594(4) . ?
P4A F3A 1.601(3) . ?
P4A F5A 1.601(3) . ?
P3B F2B 1.596(3) . ?
P3B F4B 1.599(3) . ?
P3B F5B 1.599(3) . ?
P3B F3B 1.600(3) . ?
P3B F1B 1.600(3) . ?
P3B F6B 1.608(3) . ?
C48A C53A 1.394(10) . ?
C48A C49A 1.395(10) . ?
C48A C54A 1.488(12) . ?
C49A C50A 1.364(11) . ?
C49A H49A 0.9500 . ?
C50A C51A 1.364(11) . ?
C50A H50A 0.9500 . ?
C51A C52A 1.382(10) . ?
C51A H51A 0.9500 . ?
C52A C53A 1.373(11) . ?
C52A H52A 0.9500 . ?
C53A H53A 0.9500 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C48B C49B 1.392(12) . ?
C48B C53B 1.399(11) . ?
C48B C54B 1.440(15) . ?
C49B C50B 1.311(11) . ?
C49B H49B 0.9500 . ?
C50B C51B 1.421(11) . ?
C50B H50B 0.9500 . ?
C51B C52B 1.347(10) . ?
C51B H51B 0.9500 . ?
C52B C53B 1.360(11) . ?
C52B H52B 0.9500 . ?
C53B H53B 0.9500 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?

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
C47A Os1A N2A 177.39(15) . . ?
C47A Os1A N1A 101.58(14) . . ?
N2A Os1A N1A 75.83(12) . . ?
C47A Os1A P1A 90.85(13) . . ?
N2A Os1A P1A 89.70(9) . . ?
N1A Os1A P1A 94.19(9) . . ?
C47A Os1A P2A 91.05(13) . . ?
N2A Os1A P2A 88.75(9) . . ?
N1A Os1A P2A 92.98(9) . . ?
P1A Os1A P2A 172.06(3) . . ?
C47A Os1A H1OS 94.0(18) . . ?
N2A Os1A H1OS 88.6(18) . . ?
N1A Os1A H1OS 164.4(18) . . ?
P1A Os1A H1OS 84.6(18) . . ?
P2A Os1A H1OS 87.6(18) . . ?
C11A P1A C17A 102.32(17) . . ?
C11A P1A C23A 107.31(17) . . ?
C17A P1A C23A 100.89(17) . . ?
C11A P1A Os1A 111.73(12) . . ?
C17A P1A Os1A 117.73(13) . . ?
C23A P1A Os1A 115.41(13) . . ?
C29A P2A C41A 107.6(2) . . ?
C29A P2A C35A 101.2(2) . . ?
C41A P2A C35A 102.3(2) . . ?
C29A P2A Os1A 115.22(15) . . ?
C41A P2A Os1A 111.41(14) . . ?
C35A P2A Os1A 117.76(16) . . ?
C1A N1A C10A 118.3(3) . . ?
C1A N1A Os1A 125.4(3) . . ?
C10A N1A Os1A 116.2(3) . . ?
C8A N2A C9A 118.9(3) . . ?
C8A N2A Os1A 124.1(3) . . ?
C9A N2A Os1A 117.0(3) . . ?
N1A C1A C2A 123.4(4) . . ?
N1A C1A H1A 118.3 . . ?
C2A C1A H1A 118.3 . . ?
C3A C2A C1A 118.5(4) . . ?
C3A C2A H2A 120.8 . . ?
C1A C2A H2A 120.8 . . ?
C2A C3A C4A 119.0(4) . . ?
C2A C3A H3A 120.5 . . ?
C4A C3A H3A 120.5 . . ?
C6A C5A C9A 119.5(4) . . ?
C6A C5A H5A 120.3 . . ?
C9A C5A H5A 120.3 . . ?
C3A C4A C10A 119.6(4) . . ?
C3A C4A H4A 120.2 . . ?
C10A C4A H4A 120.2 . . ?
C5A C6A C7A 119.2(4) . . ?
C5A C6A H6A 120.4 . . ?
C7A C6A H6A 120.4 . . ?
C8A C7A C6A 118.5(4) . . ?
C8A C7A H7A 120.7 . . ?
C6A C7A H7A 120.7 . . ?
N2A C8A C7A 122.8(4) . . ?
N2A C8A H8A 118.6 . . ?
C7A C8A H8A 118.6 . . ?
N2A C9A C5A 121.2(4) . . ?
N2A C9A C10A 115.3(3) . . ?
C5A C9A C10A 123.5(4) . . ?
N1A C10A C4A 121.2(4) . . ?
N1A C10A C9A 115.5(3) . . ?
C4A C10A C9A 123.3(4) . . ?
C12A C11A C16A 118.7(3) . . ?
C12A C11A P1A 122.5(3) . . ?
C16A C11A P1A 118.1(3) . . ?
C13A C12A C11A 120.4(4) . . ?
C13A C12A H12A 119.8 . . ?
C11A C12A H12A 119.8 . . ?
C14A C13A C12A 120.3(4) . . ?
C14A C13A H13A 119.9 . . ?
C12A C13A H13A 119.9 . . ?
C13A C14A C15A 120.2(4) . . ?
C13A C14A H14A 119.9 . . ?
C15A C14A H14A 119.9 . . ?
C14A C15A C16A 119.8(4) . . ?
C14A C15A H15A 120.1 . . ?
C16A C15A H15A 120.1 . . ?
C15A C16A C11A 120.6(4) . . ?
C15A C16A H16A 119.7 . . ?
C11A C16A H16A 119.7 . . ?
C18A C17A C22A 119.6(4) . . ?
C18A C17A P1A 122.2(3) . . ?
C22A C17A P1A 118.2(3) . . ?
C17A C18A C19A 119.9(4) . . ?
C17A C18A H18A 120.1 . . ?
C19A C18A H18A 120.1 . . ?
C20A C19A C18A 120.4(4) . . ?
C20A C19A H19A 119.8 . . ?
C18A C19A H19A 119.8 . . ?
C19A C20A C21A 119.8(4) . . ?
C19A C20A H20A 120.1 . . ?
C21A C20A H20A 120.1 . . ?
C22A C21A C20A 120.2(4) . . ?
C22A C21A H21A 119.9 . . ?
C20A C21A H21A 119.9 . . ?
C21A C22A C17A 120.1(4) . . ?
C21A C22A H22A 120.0 . . ?
C17A C22A H22A 120.0 . . ?
C24A C23A C28A 118.9(4) . . ?
C24A C23A P1A 125.7(3) . . ?
C28A C23A P1A 115.4(3) . . ?
C23A C24A C25A 120.3(4) . . ?
C23A C24A H24A 119.9 . . ?
C25A C24A H24A 119.9 . . ?
C26A C25A C24A 120.3(4) . . ?
C26A C25A H25A 119.9 . . ?
C24A C25A H25A 119.9 . . ?
C25A C26A C27A 119.9(4) . . ?
C25A C26A H26A 120.1 . . ?
C27A C26A H26A 120.1 . . ?
C26A C27A C28A 120.5(4) . . ?
C26A C27A H27A 119.8 . . ?
C28A C27A H27A 119.8 . . ?
C27A C28A C23A 120.2(4) . . ?
C27A C28A H28A 119.9 . . ?
C23A C28A H28A 119.9 . . ?
C34A C29A C30A 118.6(5) . . ?
C34C C29A C30C 111.4(14) . . ?
C34C C29A P2A 131.4(13) . . ?
C34A C29A P2A 124.0(4) . . ?
C30A C29A P2A 116.9(4) . . ?
C30C C29A P2A 113.5(7) . . ?
C31A C30A C29A 120.0(6) . . ?
C31A C30A H30A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C32A C31A C30A 120.3(7) . . ?
C32A C31A H31A 119.9 . . ?
C30A C31A H31A 119.9 . . ?
C31A C32A C33A 119.6(7) . . ?
C31A C32A H32A 120.2 . . ?
C33A C32A H32A 120.2 . . ?
C32A C33A C34A 120.6(6) . . ?
C32A C33A H33A 119.7 . . ?
C34A C33A H33A 119.7 . . ?
C29A C34A C33A 120.4(5) . . ?
C29A C34A H34A 119.8 . . ?
C33A C34A H34A 119.8 . . ?
C31C C30C C29A 117.7(17) . . ?
C31C C30C H30C 121.2 . . ?
C29A C30C H30C 121.2 . . ?
C30C C31C C32C 118(2) . . ?
C30C C31C H31C 121.1 . . ?
C32C C31C H31C 121.1 . . ?
C33C C32C C31C 122(3) . . ?
C33C C32C H32C 118.8 . . ?
C31C C32C H32C 118.8 . . ?
C32C C33C C34C 119(2) . . ?
C32C C33C H33C 120.7 . . ?
C34C C33C H33C 120.7 . . ?
C29A C34C C33C 131(2) . . ?
C29A C34C H34C 114.6 . . ?
C33C C34C H34C 114.6 . . ?
C36A C35A C40A 119.3(5) . . ?
C36A C35A P2A 122.8(3) . . ?
C40A C35A P2A 117.8(4) . . ?
C35A C36A C37A 120.2(5) . . ?
C35A C36A H36A 119.9 . . ?
C37A C36A H36A 119.9 . . ?
C38A C37A C36A 119.9(6) . . ?
C38A C37A H37A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C39A C38A C37A 120.1(5) . . ?
C39A C38A H38A 119.9 . . ?
C37A C38A H38A 119.9 . . ?
C38A C39A C40A 120.6(5) . . ?
C38A C39A H39A 119.7 . . ?
C40A C39A H39A 119.7 . . ?
C39A C40A C35A 119.8(6) . . ?
C39A C40A H40A 120.1 . . ?
C35A C40A H40A 120.1 . . ?
C42A C41A C46A 119.0(4) . . ?
C42A C41A P2A 118.6(3) . . ?
C46A C41A P2A 121.8(3) . . ?
C41A C42A C43A 120.5(5) . . ?
C41A C42A H42A 119.8 . . ?
C43A C42A H42A 119.8 . . ?
C44A C43A C42A 119.7(5) . . ?
C44A C43A H43A 120.1 . . ?
C42A C43A H43A 120.1 . . ?
C43A C44A C45A 120.2(5) . . ?
C43A C44A H44A 119.9 . . ?
C45A C44A H44A 119.9 . . ?
C46A C45A C44A 120.1(5) . . ?
C46A C45A H45A 119.9 . . ?
C44A C45A H45A 119.9 . . ?
C45A C46A C41A 120.5(5) . . ?
C45A C46A H46A 119.7 . . ?
C41A C46A H46A 119.7 . . ?
O1A C47A Os1A 179.3(4) . . ?
C47B Os1B C47C 95.5(3) . . ?
C47B Os1B N1B 95.0(2) . . ?
C47C Os1B N1B 169.4(2) . . ?
C47B Os1B N2B 171.4(2) . . ?
C47C Os1B N2B 93.1(2) . . ?
N1B Os1B N2B 76.33(14) . . ?
C47B Os1B P1B 86.90(18) . . ?
C47C Os1B P1B 89.4(2) . . ?
N1B Os1B P1B 90.96(10) . . ?
N2B Os1B P1B 92.64(10) . . ?
C47B Os1B P2B 90.61(18) . . ?
C47C Os1B P2B 88.1(2) . . ?
N1B Os1B P2B 92.00(10) . . ?
N2B Os1B P2B 90.24(10) . . ?
P1B Os1B P2B 176.29(4) . . ?
C17B P1B C23B 105.61(19) . . ?
C17B P1B C11B 101.02(18) . . ?
C23B P1B C11B 103.69(18) . . ?
C17B P1B Os1B 117.55(14) . . ?
C23B P1B Os1B 110.48(13) . . ?
C11B P1B Os1B 116.97(14) . . ?
C41B P2B C35B 104.77(18) . . ?
C41B P2B C29B 101.13(18) . . ?
C35B P2B C29B 103.64(19) . . ?
C41B P2B Os1B 116.97(14) . . ?
C35B P2B Os1B 111.60(13) . . ?
C29B P2B Os1B 117.08(13) . . ?
C1B N1B C10B 118.5(4) . . ?
C1B N1B Os1B 124.8(3) . . ?
C10B N1B Os1B 116.7(3) . . ?
C8B N2B C9B 119.0(4) . . ?
C8B N2B Os1B 124.6(3) . . ?
C9B N2B Os1B 116.4(3) . . ?
N1B C1B C2B 122.8(5) . . ?
N1B C1B H1B 118.6 . . ?
C2B C1B H1B 118.6 . . ?
C1B C2B C3B 118.7(5) . . ?
C1B C2B H2B 120.6 . . ?
C3B C2B H2B 120.6 . . ?
C4B C3B C2B 119.2(5) . . ?
C4B C3B H3B 120.4 . . ?
C2B C3B H3B 120.4 . . ?
C3B C4B C10B 120.0(5) . . ?
C3B C4B H4B 120.0 . . ?
C10B C4B H4B 120.0 . . ?
C6B C5B C9B 119.2(5) . . ?
C6B C5B H5B 120.4 . . ?
C9B C5B H5B 120.4 . . ?
C7B C6B C5B 119.4(5) . . ?
C7B C6B H6B 120.3 . . ?
C5B C6B H6B 120.3 . . ?
C6B C7B C8B 119.2(5) . . ?
C6B C7B H7B 120.4 . . ?
C8B C7B H7B 120.4 . . ?
N2B C8B C7B 122.0(5) . . ?
N2B C8B H8B 119.0 . . ?
C7B C8B H8B 119.0 . . ?
N2B C9B C5B 121.2(5) . . ?
N2B C9B C10B 115.4(4) . . ?
C5B C9B C10B 123.4(4) . . ?
N1B C10B C4B 120.6(4) . . ?
N1B C10B C9B 115.0(4) . . ?
C4B C10B C9B 124.3(4) . . ?
C12B C11B C16B 118.9(4) . . ?
C12B C11B P1B 122.4(3) . . ?
C16B C11B P1B 118.6(3) . . ?
C11B C12B C13B 120.3(4) . . ?
C11B C12B H12B 119.9 . . ?
C13B C12B H12B 119.9 . . ?
C14B C13B C12B 120.2(4) . . ?
C14B C13B H13B 119.9 . . ?
C12B C13B H13B 119.9 . . ?
C13B C14B C15B 120.1(4) . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C16B C15B C14B 120.0(4) . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C15B C16B C11B 120.6(4) . . ?
C15B C16B H16B 119.7 . . ?
C11B C16B H16B 119.7 . . ?
C22B C17B C18B 118.8(4) . . ?
C22B C17B P1B 124.2(3) . . ?
C18B C17B P1B 116.9(3) . . ?
C19B C18B C17B 120.4(4) . . ?
C19B C18B H18B 119.8 . . ?
C17B C18B H18B 119.8 . . ?
C20B C19B C18B 120.3(4) . . ?
C20B C19B H19B 119.8 . . ?
C18B C19B H19B 119.8 . . ?
C19B C20B C21B 119.6(4) . . ?
C19B C20B H20B 120.2 . . ?
C21B C20B H20B 120.2 . . ?
C20B C21B C22B 120.2(4) . . ?
C20B C21B H21B 119.9 . . ?
C22B C21B H21B 119.9 . . ?
C21B C22B C17B 120.5(4) . . ?
C21B C22B H22B 119.7 . . ?
C17B C22B H22B 119.7 . . ?
C28B C23B C24B 118.3(4) . . ?
C28B C23B P1B 120.7(3) . . ?
C24B C23B P1B 120.1(3) . . ?
C25B C24B C23B 120.6(4) . . ?
C25B C24B H24B 119.7 . . ?
C23B C24B H24B 119.7 . . ?
C26B C25B C24B 120.3(4) . . ?
C26B C25B H25B 119.8 . . ?
C24B C25B H25B 119.8 . . ?
C25B C26B C27B 119.7(4) . . ?
C25B C26B H26B 120.1 . . ?
C27B C26B H26B 120.1 . . ?
C26B C27B C28B 120.3(4) . . ?
C26B C27B H27B 119.9 . . ?
C28B C27B H27B 119.9 . . ?
C27B C28B C23B 120.8(4) . . ?
C27B C28B H28B 119.6 . . ?
C23B C28B H28B 119.6 . . ?
C34B C29B C30B 119.1(4) . . ?
C34B C29B P2B 118.5(3) . . ?
C30B C29B P2B 122.4(3) . . ?
C29B C30B C31B 119.8(4) . . ?
C29B C30B H30B 120.1 . . ?
C31B C30B H30B 120.1 . . ?
C32B C31B C30B 120.8(4) . . ?
C32B C31B H31B 119.6 . . ?
C30B C31B H31B 119.6 . . ?
C31B C32B C33B 119.7(4) . . ?
C31B C32B H32B 120.2 . . ?
C33B C32B H32B 120.2 . . ?
C34B C33B C32B 119.6(4) . . ?
C34B C33B H33B 120.2 . . ?
C32B C33B H33B 120.2 . . ?
C33B C34B C29B 121.1(4) . . ?
C33B C34B H34B 119.4 . . ?
C29B C34B H34B 119.4 . . ?
C36B C35B C40B 119.4(4) . . ?
C36B C35B P2B 120.5(3) . . ?
C40B C35B P2B 119.7(3) . . ?
C35B C36B C37B 119.8(4) . . ?
C35B C36B H36B 120.1 . . ?
C37B C36B H36B 120.1 . . ?
C38B C37B C36B 120.3(4) . . ?
C38B C37B H37B 119.9 . . ?
C36B C37B H37B 119.9 . . ?
C39B C38B C37B 120.1(4) . . ?
C39B C38B H38B 119.9 . . ?
C37B C38B H38B 119.9 . . ?
C38B C39B C40B 120.2(4) . . ?
C38B C39B H39B 119.9 . . ?
C40B C39B H39B 119.9 . . ?
C39B C40B C35B 120.2(4) . . ?
C39B C40B H40B 119.9 . . ?
C35B C40B H40B 119.9 . . ?
C46B C41B C42B 118.7(4) . . ?
C46B C41B P2B 124.9(3) . . ?
C42B C41B P2B 116.4(3) . . ?
C43B C42B C41B 120.6(4) . . ?
C43B C42B H42B 119.7 . . ?
C41B C42B H42B 119.7 . . ?
C44B C43B C42B 120.1(4) . . ?
C44B C43B H43B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C45B C44B C43B 119.8(4) . . ?
C45B C44B H44B 120.1 . . ?
C43B C44B H44B 120.1 . . ?
C44B C45B C46B 120.1(4) . . ?
C44B C45B H45B 119.9 . . ?
C46B C45B H45B 119.9 . . ?
C41B C46B C45B 120.7(4) . . ?
C41B C46B H46B 119.6 . . ?
C45B C46B H46B 119.6 . . ?
O1B C47B Os1B 178.5(6) . . ?
O2C C47C Os1B 177.0(7) . . ?
F1A P4A F6A 92.1(3) . . ?
F1A P4A F2A 177.3(3) . . ?
F6A P4A F2A 90.4(3) . . ?
F1A P4A F4A 88.8(3) . . ?
F6A P4A F4A 177.5(2) . . ?
F2A P4A F4A 88.7(3) . . ?
F1A P4A F3A 89.1(2) . . ?
F6A P4A F3A 89.43(19) . . ?
F2A P4A F3A 89.6(2) . . ?
F4A P4A F3A 88.28(18) . . ?
F1A P4A F5A 90.6(2) . . ?
F6A P4A F5A 90.9(2) . . ?
F2A P4A F5A 90.6(2) . . ?
F4A P4A F5A 91.4(2) . . ?
F3A P4A F5A 179.5(2) . . ?
F2B P3B F4B 90.16(17) . . ?
F2B P3B F5B 89.06(19) . . ?
F4B P3B F5B 90.10(18) . . ?
F2B P3B F3B 90.68(18) . . ?
F4B P3B F3B 90.37(18) . . ?
F5B P3B F3B 179.5(2) . . ?
F2B P3B F1B 179.0(2) . . ?
F4B P3B F1B 90.7(2) . . ?
F5B P3B F1B 90.36(19) . . ?
F3B P3B F1B 89.90(19) . . ?
F2B P3B F6B 89.68(19) . . ?
F4B P3B F6B 179.8(2) . . ?
F5B P3B F6B 89.80(18) . . ?
F3B P3B F6B 89.73(18) . . ?
F1B P3B F6B 89.5(2) . . ?
C53A C48A C49A 117.3(7) . . ?
C53A C48A C54A 120.7(8) . . ?
C49A C48A C54A 122.0(7) . . ?
C50A C49A C48A 122.1(7) . . ?
C50A C49A H49A 119.0 . . ?
C48A C49A H49A 119.0 . . ?
C49A C50A C51A 120.1(7) . . ?
C49A C50A H50A 119.9 . . ?
C51A C50A H50A 119.9 . . ?
C50A C51A C52A 119.1(8) . . ?
C50A C51A H51A 120.5 . . ?
C52A C51A H51A 120.5 . . ?
C53A C52A C51A 121.4(7) . . ?
C53A C52A H52A 119.3 . . ?
C51A C52A H52A 119.3 . . ?
C52A C53A C48A 120.0(7) . . ?
C52A C53A H53A 120.0 . . ?
C48A C53A H53A 120.0 . . ?
C48A C54A H54A 109.5 . . ?
C48A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C48A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C49B C48B C53B 117.2(10) . . ?
C49B C48B C54B 120.5(10) . . ?
C53B C48B C54B 122.3(10) . . ?
C50B C49B C48B 119.8(8) . . ?
C50B C49B H49B 120.1 . . ?
C48B C49B H49B 120.1 . . ?
C49B C50B C51B 122.2(7) . . ?
C49B C50B H50B 118.9 . . ?
C51B C50B H50B 118.9 . . ?
C52B C51B C50B 119.4(8) . . ?
C52B C51B H51B 120.3 . . ?
C50B C51B H51B 120.3 . . ?
C51B C52B C53B 118.2(7) . . ?
C51B C52B H52B 120.9 . . ?
C53B C52B H52B 120.9 . . ?
C52B C53B C48B 123.1(7) . . ?
C52B C53B H53B 118.5 . . ?
C48B C53B H53B 118.5 . . ?
C48B C54B H54D 109.5 . . ?
C48B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C48B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?

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
C10A N1A C1A C2A -1.1(7) . . . . ?
Os1A N1A C1A C2A 175.0(4) . . . . ?
N1A C1A C2A C3A -1.1(8) . . . . ?
C1A C2A C3A C4A 1.6(8) . . . . ?
C2A C3A C4A C10A 0.2(8) . . . . ?
C9A C5A C6A C7A -1.1(8) . . . . ?
C5A C6A C7A C8A 1.2(7) . . . . ?
C9A N2A C8A C7A -0.6(6) . . . . ?
Os1A N2A C8A C7A 178.9(3) . . . . ?
C6A C7A C8A N2A -0.4(7) . . . . ?
C8A N2A C9A C5A 0.7(6) . . . . ?
Os1A N2A C9A C5A -178.8(3) . . . . ?
C8A N2A C9A C10A 180.0(4) . . . . ?
Os1A N2A C9A C10A 0.5(5) . . . . ?
C6A C5A C9A N2A 0.2(7) . . . . ?
C6A C5A C9A C10A -179.1(4) . . . . ?
C1A N1A C10A C4A 2.9(6) . . . . ?
Os1A N1A C10A C4A -173.6(4) . . . . ?
C1A N1A C10A C9A -178.0(4) . . . . ?
Os1A N1A C10A C9A 5.5(5) . . . . ?
C3A C4A C10A N1A -2.5(8) . . . . ?
C3A C4A C10A C9A 178.5(5) . . . . ?
N2A C9A C10A N1A -4.0(6) . . . . ?
C5A C9A C10A N1A 175.3(4) . . . . ?
N2A C9A C10A C4A 175.1(4) . . . . ?
C5A C9A C10A C4A -5.6(7) . . . . ?
C17A P1A C11A C12A 154.9(3) . . . . ?
C23A P1A C11A C12A 49.2(4) . . . . ?
Os1A P1A C11A C12A -78.3(3) . . . . ?
C17A P1A C11A C16A -34.7(3) . . . . ?
C23A P1A C11A C16A -140.4(3) . . . . ?
Os1A P1A C11A C16A 92.1(3) . . . . ?
C16A C11A C12A C13A 1.9(6) . . . . ?
P1A C11A C12A C13A 172.2(3) . . . . ?
C11A C12A C13A C14A -1.6(6) . . . . ?
C12A C13A C14A C15A 0.4(7) . . . . ?
C13A C14A C15A C16A 0.4(7) . . . . ?
C14A C15A C16A C11A -0.1(6) . . . . ?
C12A C11A C16A C15A -1.1(6) . . . . ?
P1A C11A C16A C15A -171.9(3) . . . . ?
C11A P1A C17A C18A 109.1(3) . . . . ?
C23A P1A C17A C18A -140.2(3) . . . . ?
Os1A P1A C17A C18A -13.7(4) . . . . ?
C11A P1A C17A C22A -69.0(3) . . . . ?
C23A P1A C17A C22A 41.6(3) . . . . ?
Os1A P1A C17A C22A 168.1(2) . . . . ?
C22A C17A C18A C19A -1.1(6) . . . . ?
P1A C17A C18A C19A -179.2(3) . . . . ?
C17A C18A C19A C20A 1.8(6) . . . . ?
C18A C19A C20A C21A -1.4(6) . . . . ?
C19A C20A C21A C22A 0.2(6) . . . . ?
C20A C21A C22A C17A 0.4(6) . . . . ?
C18A C17A C22A C21A 0.0(6) . . . . ?
P1A C17A C22A C21A 178.2(3) . . . . ?
C11A P1A C23A C24A 1.4(4) . . . . ?
C17A P1A C23A C24A -105.3(4) . . . . ?
Os1A P1A C23A C24A 126.7(3) . . . . ?
C11A P1A C23A C28A 179.7(3) . . . . ?
C17A P1A C23A C28A 73.0(3) . . . . ?
Os1A P1A C23A C28A -55.1(3) . . . . ?
C28A C23A C24A C25A 0.6(6) . . . . ?
P1A C23A C24A C25A 178.7(3) . . . . ?
C23A C24A C25A C26A 0.0(6) . . . . ?
C24A C25A C26A C27A -1.1(7) . . . . ?
C25A C26A C27A C28A 1.6(7) . . . . ?
C26A C27A C28A C23A -0.9(7) . . . . ?
C24A C23A C28A C27A -0.1(7) . . . . ?
P1A C23A C28A C27A -178.5(4) . . . . ?
C41A P2A C29A C34C -149(2) . . . . ?
C35A P2A C29A C34C -42(2) . . . . ?
Os1A P2A C29A C34C 86(2) . . . . ?
C41A P2A C29A C34A -16.1(6) . . . . ?
C35A P2A C29A C34A 90.8(6) . . . . ?
Os1A P2A C29A C34A -141.0(5) . . . . ?
C41A P2A C29A C30A 172.8(4) . . . . ?
C35A P2A C29A C30A -80.3(5) . . . . ?
Os1A P2A C29A C30A 47.9(5) . . . . ?
C41A P2A C29A C30C 54.7(9) . . . . ?
C35A P2A C29A C30C 161.6(9) . . . . ?
Os1A P2A C29A C30C -70.2(9) . . . . ?
C34A C29A C30A C31A 8.2(10) . . . . ?
P2A C29A C30A C31A 179.8(5) . . . . ?
C29A C30A C31A C32A -2.3(12) . . . . ?
C30A C31A C32A C33A -2.7(14) . . . . ?
C31A C32A C33A C34A 1.8(15) . . . . ?
C30A C29A C34A C33A -9.1(11) . . . . ?
P2A C29A C34A C33A 179.9(6) . . . . ?
C32A C33A C34A C29A 4.2(13) . . . . ?
C34C C29A C30C C31C 11(3) . . . . ?
P2A C29A C30C C31C 172.1(17) . . . . ?
C29A C30C C31C C32C -6(3) . . . . ?
C30C C31C C32C C33C 2(5) . . . . ?
C31C C32C C33C C34C -3(5) . . . . ?
C30C C29A C34C C33C -14(4) . . . . ?
P2A C29A C34C C33C -170(2) . . . . ?
C32C C33C C34C C29A 11(5) . . . . ?
C29A P2A C35A C36A 131.0(4) . . . . ?
C41A P2A C35A C36A -118.1(4) . . . . ?
Os1A P2A C35A C36A 4.4(4) . . . . ?
C29A P2A C35A C40A -49.5(4) . . . . ?
C41A P2A C35A C40A 61.5(4) . . . . ?
Os1A P2A C35A C40A -176.0(3) . . . . ?
C40A C35A C36A C37A 0.2(6) . . . . ?
P2A C35A C36A C37A 179.7(3) . . . . ?
C35A C36A C37A C38A -0.9(7) . . . . ?
C36A C37A C38A C39A 1.4(7) . . . . ?
C37A C38A C39A C40A -1.3(8) . . . . ?
C38A C39A C40A C35A 0.7(8) . . . . ?
C36A C35A C40A C39A -0.1(7) . . . . ?
P2A C35A C40A C39A -179.7(4) . . . . ?
C29A P2A C41A C42A 144.0(3) . . . . ?
C35A P2A C41A C42A 37.9(4) . . . . ?
Os1A P2A C41A C42A -88.8(3) . . . . ?
C29A P2A C41A C46A -45.5(4) . . . . ?
C35A P2A C41A C46A -151.7(4) . . . . ?
Os1A P2A C41A C46A 81.6(4) . . . . ?
C46A C41A C42A C43A -0.2(6) . . . . ?
P2A C41A C42A C43A 170.5(3) . . . . ?
C41A C42A C43A C44A 0.6(7) . . . . ?
C42A C43A C44A C45A -0.4(7) . . . . ?
C43A C44A C45A C46A -0.2(8) . . . . ?
C44A C45A C46A C41A 0.6(8) . . . . ?
C42A C41A C46A C45A -0.4(7) . . . . ?
P2A C41A C46A C45A -170.8(4) . . . . ?
C10B N1B C1B C2B -1.5(6) . . . . ?
Os1B N1B C1B C2B 177.2(3) . . . . ?
N1B C1B C2B C3B -0.6(7) . . . . ?
C1B C2B C3B C4B 1.4(8) . . . . ?
C2B C3B C4B C10B 0.1(8) . . . . ?
C9B C5B C6B C7B -0.7(8) . . . . ?
C5B C6B C7B C8B 0.6(8) . . . . ?
C9B N2B C8B C7B -1.9(7) . . . . ?
Os1B N2B C8B C7B -179.5(4) . . . . ?
C6B C7B C8B N2B 0.7(8) . . . . ?
C8B N2B C9B C5B 1.8(6) . . . . ?
Os1B N2B C9B C5B 179.6(3) . . . . ?
C8B N2B C9B C10B -177.5(4) . . . . ?
Os1B N2B C9B C10B 0.3(5) . . . . ?
C6B C5B C9B N2B -0.5(7) . . . . ?
C6B C5B C9B C10B 178.8(5) . . . . ?
C1B N1B C10B C4B 3.0(6) . . . . ?
Os1B N1B C10B C4B -175.8(3) . . . . ?
C1B N1B C10B C9B -176.0(4) . . . . ?
Os1B N1B C10B C9B 5.2(5) . . . . ?
C3B C4B C10B N1B -2.3(7) . . . . ?
C3B C4B C10B C9B 176.6(5) . . . . ?
N2B C9B C10B N1B -3.6(6) . . . . ?
C5B C9B C10B N1B 177.1(4) . . . . ?
N2B C9B C10B C4B 177.5(4) . . . . ?
C5B C9B C10B C4B -1.9(7) . . . . ?
C17B P1B C11B C12B 121.7(3) . . . . ?
C23B P1B C11B C12B -129.1(3) . . . . ?
Os1B P1B C11B C12B -7.2(4) . . . . ?
C17B P1B C11B C16B -54.5(3) . . . . ?
C23B P1B C11B C16B 54.7(3) . . . . ?
Os1B P1B C11B C16B 176.6(3) . . . . ?
C16B C11B C12B C13B 0.0(6) . . . . ?
P1B C11B C12B C13B -176.2(3) . . . . ?
C11B C12B C13B C14B -0.1(7) . . . . ?
C12B C13B C14B C15B 0.0(7) . . . . ?
C13B C14B C15B C16B 0.2(6) . . . . ?
C14B C15B C16B C11B -0.4(6) . . . . ?
C12B C11B C16B C15B 0.3(6) . . . . ?
P1B C11B C16B C15B 176.7(3) . . . . ?
C23B P1B C17B C22B -9.1(4) . . . . ?
C11B P1B C17B C22B 98.6(4) . . . . ?
Os1B P1B C17B C22B -132.9(3) . . . . ?
C23B P1B C17B C18B 173.2(3) . . . . ?
C11B P1B C17B C18B -79.1(4) . . . . ?
Os1B P1B C17B C18B 49.5(4) . . . . ?
C22B C17B C18B C19B 2.0(7) . . . . ?
P1B C17B C18B C19B 179.8(3) . . . . ?
C17B C18B C19B C20B -0.2(7) . . . . ?
C18B C19B C20B C21B -1.8(7) . . . . ?
C19B C20B C21B C22B 1.9(8) . . . . ?
C20B C21B C22B C17B 0.0(7) . . . . ?
C18B C17B C22B C21B -1.9(7) . . . . ?
P1B C17B C22B C21B -179.5(4) . . . . ?
C17B P1B C23B C28B -51.3(4) . . . . ?
C11B P1B C23B C28B -157.1(3) . . . . ?
Os1B P1B C23B C28B 76.8(3) . . . . ?
C17B P1B C23B C24B 139.4(3) . . . . ?
C11B P1B C23B C24B 33.6(4) . . . . ?
Os1B P1B C23B C24B -92.5(3) . . . . ?
C28B C23B C24B C25B 0.0(6) . . . . ?
P1B C23B C24B C25B 169.6(3) . . . . ?
C23B C24B C25B C26B 0.2(7) . . . . ?
C24B C25B C26B C27B 0.1(7) . . . . ?
C25B C26B C27B C28B -0.6(7) . . . . ?
C26B C27B C28B C23B 0.8(7) . . . . ?
C24B C23B C28B C27B -0.5(6) . . . . ?
P1B C23B C28B C27B -170.0(3) . . . . ?
C41B P2B C29B C34B -47.1(4) . . . . ?
C35B P2B C29B C34B 61.3(4) . . . . ?
Os1B P2B C29B C34B -175.4(3) . . . . ?
C41B P2B C29B C30B 131.1(3) . . . . ?
C35B P2B C29B C30B -120.6(3) . . . . ?
Os1B P2B C29B C30B 2.8(4) . . . . ?
C34B C29B C30B C31B -0.1(6) . . . . ?
P2B C29B C30B C31B -178.2(3) . . . . ?
C29B C30B C31B C32B 0.7(6) . . . . ?
C30B C31B C32B C33B -0.8(6) . . . . ?
C31B C32B C33B C34B 0.4(7) . . . . ?
C32B C33B C34B C29B 0.2(7) . . . . ?
C30B C29B C34B C33B -0.3(6) . . . . ?
P2B C29B C34B C33B 177.9(3) . . . . ?
C41B P2B C35B C36B -49.7(4) . . . . ?
C29B P2B C35B C36B -155.3(3) . . . . ?
Os1B P2B C35B C36B 77.8(3) . . . . ?
C41B P2B C35B C40B 137.4(3) . . . . ?
C29B P2B C35B C40B 31.8(4) . . . . ?
Os1B P2B C35B C40B -95.1(3) . . . . ?
C40B C35B C36B C37B 0.1(6) . . . . ?
P2B C35B C36B C37B -172.8(3) . . . . ?
C35B C36B C37B C38B -0.3(7) . . . . ?
C36B C37B C38B C39B 0.5(7) . . . . ?
C37B C38B C39B C40B -0.6(7) . . . . ?
C38B C39B C40B C35B 0.5(7) . . . . ?
C36B C35B C40B C39B -0.2(6) . . . . ?
P2B C35B C40B C39B 172.7(3) . . . . ?
C35B P2B C41B C46B -10.0(4) . . . . ?
C29B P2B C41B C46B 97.5(4) . . . . ?
Os1B P2B C41B C46B -134.1(3) . . . . ?
C35B P2B C41B C42B 172.6(3) . . . . ?
C29B P2B C41B C42B -79.9(3) . . . . ?
Os1B P2B C41B C42B 48.4(4) . . . . ?
C46B C41B C42B C43B 2.7(6) . . . . ?
P2B C41B C42B C43B -179.7(3) . . . . ?
C41B C42B C43B C44B -1.0(7) . . . . ?
C42B C43B C44B C45B -1.2(7) . . . . ?
C43B C44B C45B C46B 1.7(7) . . . . ?
C42B C41B C46B C45B -2.3(7) . . . . ?
P2B C41B C46B C45B -179.7(4) . . . . ?
C44B C45B C46B C41B 0.1(7) . . . . ?
C53A C48A C49A C50A 0.9(9) . . . . ?
C54A C48A C49A C50A -178.0(6) . . . . ?
C48A C49A C50A C51A -1.8(9) . . . . ?
C49A C50A C51A C52A 1.8(9) . . . . ?
C50A C51A C52A C53A -0.9(9) . . . . ?
C51A C52A C53A C48A -0.1(10) . . . . ?
C49A C48A C53A C52A 0.1(9) . . . . ?
C54A C48A C53A C52A 179.0(6) . . . . ?
C53B C48B C49B C50B -2.9(12) . . . . ?
C54B C48B C49B C50B 177.5(10) . . . . ?
C48B C49B C50B C51B 2.4(13) . . . . ?
C49B C50B C51B C52B 0.5(12) . . . . ?
C50B C51B C52B C53B -2.7(11) . . . . ?
C51B C52B C53B C48B 2.2(11) . . . . ?
C49B C48B C53B C52B 0.6(12) . . . . ?
C54B C48B C53B C52B -179.8(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1A H1A O1A 0.95 2.31 3.216(5) 158.7 2_765
C4A H4A F4A 0.95 2.39 3.259(6) 152.4 1_545
C1B H1B O1B 0.95 2.47 3.323(7) 149.3 2_666
C4B H4B F6B 0.95 2.54 3.449(6) 160.9 1_655
C5B H5B F1B 0.95 2.57 3.256(6) 129.8 1_655
C1A H1A O1A 0.95 2.31 3.216(5) 158.7 2_765
C4A H4A F4A 0.95 2.39 3.259(6) 152.4 1_545
C1B H1B O1B 0.95 2.47 3.323(7) 149.3 2_666
C4B H4B F6B 0.95 2.54 3.449(6) 160.9 1_655
C5B H5B F1B 0.95 2.57 3.256(6) 129.8 1_655

_refine_diff_density_max         2.668
_refine_diff_density_min         -2.184
_refine_diff_density_rms         0.136

# start Validation Reply Form
_vrf_CHEMW01_shelx               
;
PROBLEM: The ratio of given/expected molecular weight as calculated
RESPONSE: The unit cell consists of two chemically identical molecules, 
in one of them the disordered H- ligand is not included
;
_vrf_PLAT332_shelx               
;
PROBLEM: Large Phenyl C-C Range C29A -C34C 0.56 Ang.
RESPONSE:  Disorder effect - the two atoms belong to the two diferent 
phenyl moieties with partial occupation
;
_vrf_PLAT410_shelx               
;
PROBLEM: Short Intra H...H Contact H46A .. H30C .. 1.63 Ang.
RESPONSE: Disorder effect - the two atoms belong to the two diferent 
phenyl moieties with partial occupation 
;
_vrf_PLAT201_shelx               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 1 Report
RESPONSE: Atoms in disordered ligands
;
_vrf_PLAT220_shelx               
;
PROBLEM: Non-Solvent Resd 2 C Ueq(max)/Ueq(min) Range 10.0 Ratio
RESPONSE: Disorder
;
_vrf_PLAT971_shelx               
;
PROBLEM: Check Calcd Residual Density 0.76A From Os1B 2.75 eA-3
RESPONSE: Heavy atom effect
;
# end Validation Reply Form

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1498691'
_audit_update_record             
;
2016-09-09 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '[Os(Cl)(CO)(bpy)(tpp)2]+.PF6-.0.5toluene'
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H38 N2 O Cl Os P2, P F6, 0.5 C7 H8'
_chemical_formula_sum            'C50.50 H42 Cl F6 N2 O Os P3'
_chemical_formula_weight         1125.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   28.557(2)
_cell_length_b                   28.557(2)
_cell_length_c                   11.9682(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9760.3(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9870
_cell_measurement_theta_min      2.2204
_cell_measurement_theta_max      24.6967

_exptl_crystal_description       needle
_exptl_crystal_colour            'translucent intense yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_F_000             4472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.506
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.069
_exptl_absorpt_coefficient_mu    2.827
_shelx_estimated_absorpt_T_min   0.329
_shelx_estimated_absorpt_T_max   0.829
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   I\mS
_diffrn_measurement_device_type  'D8 VENTURE DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            71795
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.845
_diffrn_reflns_theta_max         24.708
_diffrn_reflns_theta_full        24.708
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             8145
_reflns_number_gt                6572
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v4.2.9'
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+79.2928P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8145
_refine_ls_number_parameters     599
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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 0.38874(2) 0.42932(2) 0.56852(2) 0.01543(2) Uani 1 1 d . . . . .
P1 P 0.40250(2) 0.45187(2) 0.75875(5) 0.01626(17) Uani 1 1 d . . . . .
P2 P 0.37529(2) 0.40548(2) 0.37992(5) 0.01329(16) Uani 1 1 d . . . . .
N6 N 0.31615(7) 0.43209(7) 0.60202(16) 0.0189(6) Uani 1 1 d . . . . .
N7 N 0.37184(8) 0.49807(7) 0.52441(16) 0.0226(6) Uani 1 1 d . . . . .
C1 C 0.28983(9) 0.39659(10) 0.64170(19) 0.0208(7) Uani 1 1 d . . . . .
H1 H 0.3044 0.3673 0.6553 0.025 Uiso 1 1 calc R U . . .
C2 C 0.24264(9) 0.40103(11) 0.6633(2) 0.0285(8) Uani 1 1 d . . . . .
H2 H 0.2251 0.3751 0.6899 0.034 Uiso 1 1 calc R U . . .
C3 C 0.22140(10) 0.44345(12) 0.6459(2) 0.0362(9) Uani 1 1 d . . . . .
H3 H 0.1890 0.4473 0.6610 0.043 Uiso 1 1 calc R U . . .
C4 C 0.24741(10) 0.48041(11) 0.6066(2) 0.0353(9) Uani 1 1 d . . . . .
H4 H 0.2330 0.5099 0.5940 0.042 Uiso 1 1 calc R U . . .
C5 C 0.29531(10) 0.47445(9) 0.5851(2) 0.0256(8) Uani 1 1 d . . . . .
C6 C 0.32639(10) 0.51145(10) 0.5449(2) 0.0284(8) Uani 1 1 d . . . . .
C7 C 0.31189(13) 0.55698(11) 0.5255(3) 0.0461(10) Uani 1 1 d . . . . .
H7 H 0.2806 0.5660 0.5411 0.055 Uiso 1 1 calc R U . . .
C8 C 0.34343(15) 0.58917(12) 0.4833(3) 0.0599(13) Uani 1 1 d . . . . .
H8 H 0.3340 0.6206 0.4710 0.072 Uiso 1 1 calc R U . . .
C9 C 0.38790(14) 0.57580(11) 0.4593(2) 0.0482(11) Uani 1 1 d . . . . .
H9 H 0.4094 0.5974 0.4276 0.058 Uiso 1 1 calc R U . . .
C10 C 0.40151(11) 0.53033(10) 0.4816(2) 0.0317(8) Uani 1 1 d . . . . .
H10 H 0.4329 0.5214 0.4663 0.038 Uiso 1 1 calc R U . . .
C11 C 0.40958(9) 0.51521(9) 0.7777(2) 0.0216(7) Uani 1 1 d . . . . .
C12 C 0.38089(11) 0.54347(10) 0.8439(2) 0.0315(8) Uani 1 1 d . . . . .
H12 H 0.3576 0.5297 0.8901 0.038 Uiso 1 1 calc R U . . .
C13 C 0.38653(12) 0.59162(11) 0.8420(3) 0.0416(10) Uani 1 1 d . . . . .
H13 H 0.3665 0.6109 0.8857 0.050 Uiso 1 1 calc R U . . .
C14 C 0.42096(11) 0.61200(11) 0.7772(3) 0.0382(9) Uani 1 1 d . . . . .
H14 H 0.4239 0.6451 0.7741 0.046 Uiso 1 1 calc R U . . .
C15 C 0.45127(11) 0.58371(10) 0.7167(2) 0.0327(8) Uani 1 1 d . . . . .
H15 H 0.4761 0.5974 0.6751 0.039 Uiso 1 1 calc R U . . .
C16 C 0.44549(10) 0.53579(10) 0.7168(2) 0.0252(8) Uani 1 1 d . . . . .
H16 H 0.4663 0.5167 0.6748 0.030 Uiso 1 1 calc R U . . .
C17 C 0.45434(9) 0.42832(9) 0.8267(2) 0.0182(7) Uani 1 1 d . . . . .
C18 C 0.46234(9) 0.44038(9) 0.9385(2) 0.0238(7) Uani 1 1 d . . . . .
H18 H 0.4421 0.4619 0.9750 0.029 Uiso 1 1 calc R U . . .
C19 C 0.49972(10) 0.42087(10) 0.9959(2) 0.0286(8) Uani 1 1 d . . . . .
H19 H 0.5053 0.4296 1.0713 0.034 Uiso 1 1 calc R U . . .
C20 C 0.52916(10) 0.38875(10) 0.9445(2) 0.0308(8) Uani 1 1 d . . . . .
H20 H 0.5542 0.3750 0.9851 0.037 Uiso 1 1 calc R U . . .
C21 C 0.52174(10) 0.37679(10) 0.8326(2) 0.0279(8) Uani 1 1 d . . . . .
H21 H 0.5421 0.3553 0.7964 0.033 Uiso 1 1 calc R U . . .
C22 C 0.48452(9) 0.39644(9) 0.7746(2) 0.0222(7) Uani 1 1 d . . . . .
H22 H 0.4795 0.3882 0.6986 0.027 Uiso 1 1 calc R U . . .
C23 C 0.35556(9) 0.43137(9) 0.84988(19) 0.0196(7) Uani 1 1 d . . . . .
C24 C 0.35923(10) 0.38792(10) 0.8996(2) 0.0268(8) Uani 1 1 d . . . . .
H24 H 0.3881 0.3715 0.8954 0.032 Uiso 1 1 calc R U . . .
C25 C 0.32204(11) 0.36776(11) 0.9550(2) 0.0391(9) Uani 1 1 d . . . . .
H25 H 0.3250 0.3374 0.9867 0.047 Uiso 1 1 calc R U . . .
C26 C 0.28086(11) 0.39187(13) 0.9641(2) 0.0436(10) Uani 1 1 d . . . . .
H26 H 0.2555 0.3784 1.0040 0.052 Uiso 1 1 calc R U . . .
C27 C 0.27562(10) 0.43522(12) 0.9165(2) 0.0379(9) Uani 1 1 d . . . . .
H27 H 0.2468 0.4516 0.9231 0.045 Uiso 1 1 calc R U . . .
C28 C 0.31272(9) 0.45482(10) 0.8585(2) 0.0258(8) Uani 1 1 d . . . . .
H28 H 0.3090 0.4846 0.8242 0.031 Uiso 1 1 calc R U . . .
C29 C 0.37544(9) 0.45608(8) 0.28790(19) 0.0152(6) Uani 1 1 d . . . . .
C30 C 0.33589(10) 0.48437(9) 0.2768(2) 0.0218(7) Uani 1 1 d . . . . .
H30 H 0.3074 0.4757 0.3121 0.026 Uiso 1 1 calc R U . . .
C31 C 0.33808(11) 0.52538(10) 0.2138(2) 0.0321(8) Uani 1 1 d . . . . .
H31 H 0.3108 0.5440 0.2043 0.039 Uiso 1 1 calc R U . . .
C32 C 0.37964(11) 0.53918(10) 0.1651(2) 0.0318(8) Uani 1 1 d . . . . .
H32 H 0.3809 0.5672 0.1224 0.038 Uiso 1 1 calc R U . . .
C33 C 0.41933(10) 0.51237(10) 0.1785(2) 0.0277(8) Uani 1 1 d . . . . .
H33 H 0.4480 0.5222 0.1460 0.033 Uiso 1 1 calc R U . . .
C34 C 0.41754(9) 0.47090(9) 0.23931(19) 0.0188(7) Uani 1 1 d . . . . .
H34 H 0.4450 0.4525 0.2480 0.023 Uiso 1 1 calc R U . . .
C35 C 0.41758(9) 0.36559(9) 0.3153(2) 0.0172(7) Uani 1 1 d . . . . .
C36 C 0.44878(9) 0.33882(9) 0.3765(2) 0.0228(7) Uani 1 1 d . . . . .
H36 H 0.4499 0.3422 0.4555 0.027 Uiso 1 1 calc R U . . .
C37 C 0.47829(9) 0.30727(9) 0.3243(2) 0.0257(8) Uani 1 1 d . . . . .
H37 H 0.4993 0.2888 0.3673 0.031 Uiso 1 1 calc R U . . .
C38 C 0.47703(10) 0.30279(9) 0.2091(2) 0.0287(8) Uani 1 1 d . . . . .
H38 H 0.4979 0.2818 0.1730 0.034 Uiso 1 1 calc R U . . .
C39 C 0.44593(10) 0.32844(9) 0.1468(2) 0.0267(8) Uani 1 1 d . . . . .
H39 H 0.4451 0.3249 0.0679 0.032 Uiso 1 1 calc R U . . .
C40 C 0.41569(9) 0.35951(9) 0.1985(2) 0.0209(7) Uani 1 1 d . . . . .
H40 H 0.3937 0.3767 0.1553 0.025 Uiso 1 1 calc R U . . .
C41 C 0.32029(8) 0.37545(9) 0.35365(19) 0.0160(6) Uani 1 1 d . . . . .
C42 C 0.28995(9) 0.38486(9) 0.2645(2) 0.0177(7) Uani 1 1 d . . . . .
H42 H 0.2985 0.4079 0.2108 0.021 Uiso 1 1 calc R U . . .
C43 C 0.24793(9) 0.36141(9) 0.2529(2) 0.0230(7) Uani 1 1 d . . . . .
H43 H 0.2273 0.3691 0.1933 0.028 Uiso 1 1 calc R U . . .
C44 C 0.23600(9) 0.32686(10) 0.3278(2) 0.0278(8) Uani 1 1 d . . . . .
H44 H 0.2070 0.3110 0.3201 0.033 Uiso 1 1 calc R U . . .
C45 C 0.26566(9) 0.31519(9) 0.4134(2) 0.0246(7) Uani 1 1 d . . . . .
H45 H 0.2575 0.2907 0.4635 0.029 Uiso 1 1 calc R U . . .
C46 C 0.30787(9) 0.33919(8) 0.4273(2) 0.0194(7) Uani 1 1 d . . . . .
H46 H 0.3283 0.3310 0.4868 0.023 Uiso 1 1 calc R U . . .
Cl1A Cl 0.39464(4) 0.34823(4) 0.63376(9) 0.0208(3) Uani 0.5515(13) 1 d . . P A
-1
C47A C 0.45323(17) 0.43422(17) 0.5352(4) 0.0218(11) Uiso 0.5515(13) 1 d . . P A
-1
O1A O 0.49215(13) 0.43841(13) 0.5111(3) 0.0345(9) Uiso 0.5515(13) 1 d . . P A
-1
Cl1B Cl 0.46888(6) 0.44308(6) 0.51538(12) 0.0292(4) Uani 0.4485(13) 1 d . . P A
-2
C47B C 0.3960(2) 0.3694(2) 0.6125(5) 0.0186(13) Uiso 0.4485(13) 1 d . . P A -2
O1B O 0.39943(16) 0.33088(16) 0.6459(4) 0.0366(11) Uiso 0.4485(13) 1 d . . P A
-2
P3 P 0.22351(5) 0.57489(5) 0.90934(13) 0.0576(4) Uani 0.75 1 d . . P B -2
F1 F 0.24759(12) 0.55873(12) 0.8011(3) 0.0841(12) Uani 0.75 1 d . . P B -2
F2 F 0.19885(10) 0.59119(12) 1.0222(3) 0.0785(11) Uani 0.75 1 d . . P B -2
F3 F 0.19209(11) 0.53096(12) 0.9106(3) 0.0892(12) Uani 0.75 1 d . . P B -2
F4 F 0.18454(10) 0.60134(11) 0.8389(3) 0.0783(11) Uani 0.75 1 d . . P B -2
F5 F 0.25591(11) 0.62015(11) 0.9119(3) 0.0929(13) Uani 0.75 1 d . . P B -2
F6 F 0.26232(10) 0.54888(12) 0.9820(3) 0.0768(11) Uani 0.75 1 d . . P B -2
P4 P 0.2500 0.2500 0.7500 0.0316(4) Uiso 0.25 1 d S . P C -2
F7 F 0.28289(14) 0.28197(14) 0.6842(4) 0.1472(16) Uani 0.75 1 d . . P C -2
F8 F 0.28233(14) 0.27808(14) 0.8264(4) 0.1434(16) Uani 0.75 1 d . . P C -2
C48 C 0.2375(3) 0.6509(3) 1.3768(5) 0.109(2) Uiso 0.295(3) 1 d DG . P D -3
C49 C 0.2686(3) 0.6851(3) 1.4136(7) 0.109(2) Uiso 0.295(3) 1 d DG . P D -3
H49 H 0.2863 0.7026 1.3611 0.131 Uiso 0.295(3) 1 calc R U P D -3
C50 C 0.2737(4) 0.6936(4) 1.5273(7) 0.109(2) Uiso 0.295(3) 1 d G . P D -3
H50 H 0.2949 0.7169 1.5525 0.131 Uiso 0.295(3) 1 calc R U P D -3
C51 C 0.2477(5) 0.6679(5) 1.6042(5) 0.109(2) Uiso 0.295(3) 1 d G . P D -3
H51 H 0.2512 0.6737 1.6819 0.131 Uiso 0.295(3) 1 calc R U P D -3
C52 C 0.2167(4) 0.6338(4) 1.5673(6) 0.109(2) Uiso 0.295(3) 1 d G . P D -3
H52 H 0.1989 0.6162 1.6198 0.131 Uiso 0.295(3) 1 calc R U P D -3
C53 C 0.2116(3) 0.6253(3) 1.4536(6) 0.109(2) Uiso 0.295(3) 1 d DG . P D -3
H53 H 0.1903 0.6020 1.4284 0.131 Uiso 0.295(3) 1 calc R U P D -3
C54 C 0.2383(5) 0.6396(5) 1.2512(6) 0.109(2) Uiso 0.295(3) 1 d D . P D -3
H54A H 0.2142 0.6581 1.2129 0.164 Uiso 0.295(3) 1 calc R U P D -3
H54B H 0.2320 0.6062 1.2402 0.164 Uiso 0.295(3) 1 calc R U P D -3
H54C H 0.2691 0.6473 1.2204 0.164 Uiso 0.295(3) 1 calc R U P D -3
C55 C 0.2153(3) 0.6087(3) 1.4236(9) 0.109(2) Uiso 0.205(3) 1 d DG . P D -4
C56 C 0.2395(4) 0.6125(4) 1.3233(10) 0.109(2) Uiso 0.205(3) 1 d DG . P D -4
H56 H 0.2366 0.5887 1.2683 0.131 Uiso 0.205(3) 1 calc R U P D -4
C57 C 0.2680(5) 0.6511(5) 1.3036(14) 0.109(2) Uiso 0.205(3) 1 d G . P D -4
H57 H 0.2846 0.6537 1.2350 0.131 Uiso 0.205(3) 1 calc R U P D -4
C58 C 0.2723(5) 0.6859(4) 1.3841(18) 0.109(2) Uiso 0.205(3) 1 d G . P D -4
H58 H 0.2917 0.7123 1.3706 0.131 Uiso 0.205(3) 1 calc R U P D -4
C59 C 0.2480(5) 0.6821(4) 1.4844(16) 0.109(2) Uiso 0.205(3) 1 d G . P D -4
H59 H 0.2509 0.7059 1.5394 0.131 Uiso 0.205(3) 1 calc R U P D -4
C60 C 0.2195(4) 0.6435(4) 1.5041(11) 0.109(2) Uiso 0.205(3) 1 d DG . P D -4
H60 H 0.2029 0.6410 1.5727 0.131 Uiso 0.205(3) 1 calc R U P D -4
C61 C 0.1851(4) 0.5667(3) 1.4508(14) 0.109(2) Uiso 0.205(3) 1 d D . P D -4
H61A H 0.1622 0.5619 1.3909 0.164 Uiso 0.205(3) 1 calc R U P D -4
H61B H 0.1687 0.5721 1.5215 0.164 Uiso 0.205(3) 1 calc R U P D -4
H61C H 0.2049 0.5388 1.4576 0.164 Uiso 0.205(3) 1 calc R U P D -4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C47B 1.802(6) . ?
Os1 C47A 1.890(5) . ?
Os1 N7 2.090(2) . ?
Os1 N6 2.113(2) . ?
Os1 P2 2.3886(6) . ?
Os1 P1 2.3986(6) . ?
Os1 Cl1B 2.4078(16) . ?
Os1 Cl1A 2.4494(12) . ?
P1 C17 1.818(3) . ?
P1 C23 1.825(3) . ?
P1 C11 1.834(3) . ?
P2 C29 1.817(2) . ?
P2 C41 1.817(2) . ?
P2 C35 1.831(3) . ?
N6 C1 1.348(3) . ?
N6 C5 1.363(3) . ?
N7 C10 1.353(4) . ?
N7 C6 1.375(4) . ?
C1 C2 1.378(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.371(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.462(4) . ?
C6 C7 1.384(4) . ?
C7 C8 1.383(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.357(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.389(4) . ?
C11 C12 1.397(4) . ?
C12 C13 1.385(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.400(4) . ?
C17 C18 1.401(3) . ?
C18 C19 1.386(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.380(4) . ?
C23 C28 1.399(4) . ?
C24 C25 1.378(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.367(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.371(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.395(4) . ?
C29 C34 1.401(4) . ?
C30 C31 1.394(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.384(4) . ?
C35 C40 1.410(3) . ?
C36 C37 1.383(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.372(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.401(3) . ?
C41 C46 1.405(3) . ?
C42 C43 1.381(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.371(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.396(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47A O1A 1.154(6) . ?
C47B O1B 1.174(7) . ?
P3 F1 1.537(4) . ?
P3 F3 1.543(3) . ?
P3 F4 1.587(3) . ?
P3 F5 1.590(3) . ?
P3 F6 1.592(3) . ?
P3 F2 1.593(3) . ?
P4 F8 1.527(4) . ?
P4 F7 1.528(4) . ?
F7 F8 1.705(6) . ?
C48 C49 1.3900 . ?
C48 C53 1.3900 . ?
C48 C54 1.538(9) . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C55 C61 1.513(11) . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?

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
C47B Os1 N7 172.94(19) . . ?
C47A Os1 N7 95.86(16) . . ?
C47B Os1 N6 95.32(19) . . ?
C47A Os1 N6 173.47(16) . . ?
N7 Os1 N6 77.65(8) . . ?
C47B Os1 P2 91.37(18) . . ?
C47A Os1 P2 88.75(14) . . ?
N7 Os1 P2 89.54(6) . . ?
N6 Os1 P2 91.85(5) . . ?
C47B Os1 P1 87.64(18) . . ?
C47A Os1 P1 91.20(14) . . ?
N7 Os1 P1 91.45(6) . . ?
N6 Os1 P1 88.32(5) . . ?
P2 Os1 P1 179.01(2) . . ?
C47B Os1 Cl1B 97.07(18) . . ?
N7 Os1 Cl1B 89.97(7) . . ?
N6 Os1 Cl1B 167.59(7) . . ?
P2 Os1 Cl1B 87.12(4) . . ?
P1 Os1 Cl1B 92.93(4) . . ?
C47A Os1 Cl1A 94.03(15) . . ?
N7 Os1 Cl1A 169.95(7) . . ?
N6 Os1 Cl1A 92.43(6) . . ?
P2 Os1 Cl1A 92.46(3) . . ?
P1 Os1 Cl1A 86.56(3) . . ?
C17 P1 C23 102.26(11) . . ?
C17 P1 C11 102.70(12) . . ?
C23 P1 C11 108.86(12) . . ?
C17 P1 Os1 117.29(8) . . ?
C23 P1 Os1 111.15(8) . . ?
C11 P1 Os1 113.60(8) . . ?
C29 P2 C41 105.81(11) . . ?
C29 P2 C35 103.73(11) . . ?
C41 P2 C35 101.74(11) . . ?
C29 P2 Os1 110.23(8) . . ?
C41 P2 Os1 115.91(8) . . ?
C35 P2 Os1 118.05(8) . . ?
C1 N6 C5 118.4(2) . . ?
C1 N6 Os1 125.85(17) . . ?
C5 N6 Os1 115.68(17) . . ?
C10 N7 C6 118.0(2) . . ?
C10 N7 Os1 126.23(19) . . ?
C6 N7 Os1 115.74(17) . . ?
N6 C1 C2 122.8(3) . . ?
N6 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N6 C5 C4 120.4(3) . . ?
N6 C5 C6 115.2(2) . . ?
C4 C5 C6 124.4(3) . . ?
N7 C6 C7 120.9(3) . . ?
N7 C6 C5 115.5(2) . . ?
C7 C6 C5 123.6(3) . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 119.1(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N7 C10 C9 122.5(3) . . ?
N7 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C16 C11 C12 119.1(2) . . ?
C16 C11 P1 115.7(2) . . ?
C12 C11 P1 125.1(2) . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 119.5(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 120.6(3) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C22 C17 C18 119.0(2) . . ?
C22 C17 P1 122.87(19) . . ?
C18 C17 P1 117.96(19) . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.8(2) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 119.6(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C17 120.7(2) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
C24 C23 C28 117.7(2) . . ?
C24 C23 P1 119.4(2) . . ?
C28 C23 P1 122.2(2) . . ?
C25 C24 C23 121.7(3) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C28 119.3(3) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C27 C28 C23 120.9(3) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
C30 C29 C34 118.7(2) . . ?
C30 C29 P2 121.11(19) . . ?
C34 C29 P2 119.59(18) . . ?
C31 C30 C29 120.1(2) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C29 120.4(2) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
C36 C35 C40 118.8(2) . . ?
C36 C35 P2 123.00(19) . . ?
C40 C35 P2 118.04(19) . . ?
C37 C36 C35 120.9(2) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 119.6(3) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C39 C38 C37 120.6(3) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 120.2(2) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C35 119.9(2) . . ?
C39 C40 H40 120.1 . . ?
C35 C40 H40 120.1 . . ?
C42 C41 C46 117.6(2) . . ?
C42 C41 P2 125.17(19) . . ?
C46 C41 P2 117.22(18) . . ?
C43 C42 C41 121.4(2) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C44 C43 C42 119.8(2) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C43 120.6(2) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 120.2(2) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 120.3(2) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
O1A C47A Os1 177.2(4) . . ?
O1B C47B Os1 176.6(5) . . ?
F1 P3 F3 91.38(19) . . ?
F1 P3 F4 90.53(19) . . ?
F3 P3 F4 89.09(18) . . ?
F1 P3 F5 90.0(2) . . ?
F3 P3 F5 178.4(2) . . ?
F4 P3 F5 91.80(18) . . ?
F1 P3 F6 90.50(18) . . ?
F3 P3 F6 91.16(18) . . ?
F4 P3 F6 178.9(2) . . ?
F5 P3 F6 87.92(18) . . ?
F1 P3 F2 179.4(2) . . ?
F3 P3 F2 88.41(19) . . ?
F4 P3 F2 90.06(18) . . ?
F5 P3 F2 90.2(2) . . ?
F6 P3 F2 88.91(17) . . ?
F8 P4 F7 67.9(2) . . ?
P4 F7 F8 56.03(19) . . ?
P4 F8 F7 56.1(2) . . ?
C49 C48 C53 120.0 . . ?
C49 C48 C54 116.7(7) . . ?
C53 C48 C54 122.9(7) . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C48 120.0 . . ?
C52 C53 H53 120.0 . . ?
C48 C53 H53 120.0 . . ?
C48 C54 H54A 109.5 . . ?
C48 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C48 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C60 120.0 . . ?
C56 C55 C61 122.1(8) . . ?
C60 C55 C61 117.9(8) . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
C55 C61 H61A 109.5 . . ?
C55 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C55 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?

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
C5 N6 C1 C2 1.6(3) . . . . ?
Os1 N6 C1 C2 178.99(18) . . . . ?
N6 C1 C2 C3 -1.2(4) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C1 N6 C5 C4 -1.3(3) . . . . ?
Os1 N6 C5 C4 -178.92(19) . . . . ?
C1 N6 C5 C6 178.4(2) . . . . ?
Os1 N6 C5 C6 0.8(3) . . . . ?
C3 C4 C5 N6 0.6(4) . . . . ?
C3 C4 C5 C6 -179.0(3) . . . . ?
C10 N7 C6 C7 -2.0(4) . . . . ?
Os1 N7 C6 C7 176.0(2) . . . . ?
C10 N7 C6 C5 176.7(2) . . . . ?
Os1 N7 C6 C5 -5.3(3) . . . . ?
N6 C5 C6 N7 3.0(3) . . . . ?
C4 C5 C6 N7 -177.4(2) . . . . ?
N6 C5 C6 C7 -178.4(3) . . . . ?
C4 C5 C6 C7 1.3(4) . . . . ?
N7 C6 C7 C8 1.1(4) . . . . ?
C5 C6 C7 C8 -177.5(3) . . . . ?
C6 C7 C8 C9 1.2(5) . . . . ?
C7 C8 C9 C10 -2.4(5) . . . . ?
C6 N7 C10 C9 0.7(4) . . . . ?
Os1 N7 C10 C9 -177.0(2) . . . . ?
C8 C9 C10 N7 1.5(4) . . . . ?
C17 P1 C11 C16 69.7(2) . . . . ?
C23 P1 C11 C16 177.56(19) . . . . ?
Os1 P1 C11 C16 -58.0(2) . . . . ?
C17 P1 C11 C12 -113.0(2) . . . . ?
C23 P1 C11 C12 -5.1(3) . . . . ?
Os1 P1 C11 C12 119.3(2) . . . . ?
C16 C11 C12 C13 4.4(4) . . . . ?
P1 C11 C12 C13 -172.9(2) . . . . ?
C11 C12 C13 C14 -1.5(5) . . . . ?
C12 C13 C14 C15 -2.4(5) . . . . ?
C13 C14 C15 C16 3.3(4) . . . . ?
C14 C15 C16 C11 -0.4(4) . . . . ?
C12 C11 C16 C15 -3.5(4) . . . . ?
P1 C11 C16 C15 174.1(2) . . . . ?
C23 P1 C17 C22 118.7(2) . . . . ?
C11 P1 C17 C22 -128.4(2) . . . . ?
Os1 P1 C17 C22 -3.1(3) . . . . ?
C23 P1 C17 C18 -56.8(2) . . . . ?
C11 P1 C17 C18 56.0(2) . . . . ?
Os1 P1 C17 C18 -178.69(17) . . . . ?
C22 C17 C18 C19 0.1(4) . . . . ?
P1 C17 C18 C19 175.8(2) . . . . ?
C17 C18 C19 C20 -1.0(4) . . . . ?
C18 C19 C20 C21 1.6(4) . . . . ?
C19 C20 C21 C22 -1.2(4) . . . . ?
C20 C21 C22 C17 0.3(4) . . . . ?
C18 C17 C22 C21 0.3(4) . . . . ?
P1 C17 C22 C21 -175.2(2) . . . . ?
C17 P1 C23 C24 -35.7(2) . . . . ?
C11 P1 C23 C24 -143.9(2) . . . . ?
Os1 P1 C23 C24 90.2(2) . . . . ?
C17 P1 C23 C28 154.0(2) . . . . ?
C11 P1 C23 C28 45.9(2) . . . . ?
Os1 P1 C23 C28 -80.0(2) . . . . ?
C28 C23 C24 C25 0.7(4) . . . . ?
P1 C23 C24 C25 -170.0(2) . . . . ?
C23 C24 C25 C26 -2.0(4) . . . . ?
C24 C25 C26 C27 1.7(4) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C26 C27 C28 C23 -1.2(4) . . . . ?
C24 C23 C28 C27 0.9(4) . . . . ?
P1 C23 C28 C27 171.3(2) . . . . ?
C41 P2 C29 C30 44.9(2) . . . . ?
C35 P2 C29 C30 151.5(2) . . . . ?
Os1 P2 C29 C30 -81.2(2) . . . . ?
C41 P2 C29 C34 -144.14(19) . . . . ?
C35 P2 C29 C34 -37.5(2) . . . . ?
Os1 P2 C29 C34 89.82(19) . . . . ?
C34 C29 C30 C31 3.0(4) . . . . ?
P2 C29 C30 C31 174.1(2) . . . . ?
C29 C30 C31 C32 -2.2(4) . . . . ?
C30 C31 C32 C33 0.1(4) . . . . ?
C31 C32 C33 C34 1.1(4) . . . . ?
C32 C33 C34 C29 -0.2(4) . . . . ?
C30 C29 C34 C33 -1.8(4) . . . . ?
P2 C29 C34 C33 -173.07(19) . . . . ?
C29 P2 C35 C36 140.6(2) . . . . ?
C41 P2 C35 C36 -109.7(2) . . . . ?
Os1 P2 C35 C36 18.4(2) . . . . ?
C29 P2 C35 C40 -44.2(2) . . . . ?
C41 P2 C35 C40 65.5(2) . . . . ?
Os1 P2 C35 C40 -166.44(17) . . . . ?
C40 C35 C36 C37 1.2(4) . . . . ?
P2 C35 C36 C37 176.4(2) . . . . ?
C35 C36 C37 C38 0.8(4) . . . . ?
C36 C37 C38 C39 -1.8(4) . . . . ?
C37 C38 C39 C40 0.6(4) . . . . ?
C38 C39 C40 C35 1.4(4) . . . . ?
C36 C35 C40 C39 -2.3(4) . . . . ?
P2 C35 C40 C39 -177.7(2) . . . . ?
C29 P2 C41 C42 11.8(2) . . . . ?
C35 P2 C41 C42 -96.3(2) . . . . ?
Os1 P2 C41 C42 134.26(19) . . . . ?
C29 P2 C41 C46 -169.83(19) . . . . ?
C35 P2 C41 C46 82.1(2) . . . . ?
Os1 P2 C41 C46 -47.4(2) . . . . ?
C46 C41 C42 C43 3.9(4) . . . . ?
P2 C41 C42 C43 -177.7(2) . . . . ?
C41 C42 C43 C44 -2.3(4) . . . . ?
C42 C43 C44 C45 -0.6(4) . . . . ?
C43 C44 C45 C46 1.7(4) . . . . ?
C44 C45 C46 C41 0.0(4) . . . . ?
C42 C41 C46 C45 -2.7(4) . . . . ?
P2 C41 C46 C45 178.77(19) . . . . ?
C53 C48 C49 C50 0.0 . . . . ?
C54 C48 C49 C50 -172.8(7) . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C48 0.0 . . . . ?
C49 C48 C53 C52 0.0 . . . . ?
C54 C48 C53 C52 172.4(8) . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C61 C55 C56 C57 -177.9(8) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
C61 C55 C60 C59 178.0(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 Cl1A 0.95 2.65 3.298(3) 126.3 .
C1 H1 F7 0.95 2.54 3.319(5) 139.8 .
C2 H2 O1B 0.95 2.63 3.102(5) 111.4 8_657
C10 H10 O1A 0.95 2.44 3.166(5) 132.7 5_666
C10 H10 Cl1B 0.95 2.53 3.174(3) 125.2 .
C16 H16 Cl1B 0.95 2.84 3.642(3) 142.9 .
C22 H22 Cl1A 0.95 2.79 3.365(3) 120.0 .
C22 H22 Cl1B 0.95 2.71 3.405(3) 130.3 .
C36 H36 Cl1A 0.95 2.66 3.455(3) 141.6 .
C46 H46 Cl1A 0.95 2.63 3.509(3) 153.7 .

_refine_diff_density_max         0.804
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.111

# start Validation Reply Form
_vrf_PLAT413_shelx               
;
PROBLEM: Short Inter XH3 .. XHn H14 .. H61A .. 1.54 Ang.
RESPONSE: Disorder effect
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# end Validation Reply Form

