# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1044312'
_audit_update_record             
;
2015-01-20 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        1b
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H28 F12 N12 O6 Os2'
_chemical_formula_weight         1429.18

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'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1401(7)
_cell_length_b                   14.5567(10)
_cell_length_c                   17.5318(12)
_cell_angle_alpha                82.8000(14)
_cell_angle_beta                 79.8955(15)
_cell_angle_gamma                83.7633(15)
_cell_volume                     2517.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7856
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      26.69

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    5.145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2327
_exptl_absorpt_correction_T_max  0.3595
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29504
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.19
_diffrn_reflns_theta_max         27.50
_reflns_number_total             11522
_reflns_number_gt                9565
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0528P)²+3.2780P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11522
_refine_ls_number_parameters     704
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.064
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.253081(18) 0.342602(13) 0.016494(11) 0.02043(6) Uani 1 1 d . . .
N1 N -0.0515(4) 0.3446(3) 0.0990(2) 0.0241(9) Uani 1 1 d . . .
N2 N 0.0604(4) 0.3004(3) 0.0616(2) 0.0229(9) Uani 1 1 d . . .
N3 N 0.2630(4) 0.2114(3) -0.0172(3) 0.0277(9) Uani 1 1 d . A .
N4 N 0.3629(5) 0.1614(3) -0.0587(3) 0.0339(11) Uani 1 1 d . A .
N5 N 0.2103(4) 0.4582(3) 0.0783(2) 0.0221(8) Uani 1 1 d . . .
N6 N 0.3029(4) 0.2881(3) 0.1269(2) 0.0215(8) Uani 1 1 d . . .
C1 C 0.4332(6) 0.3666(4) -0.0238(3) 0.0318(12) Uani 1 1 d . . .
C2 C 0.2071(5) 0.3977(4) -0.0802(3) 0.0299(12) Uani 1 1 d . . .
C3 C -0.2814(6) 0.3084(4) 0.1474(4) 0.0372(13) Uani 1 1 d . . .
C4 C -0.1444(5) 0.2836(4) 0.1089(3) 0.0291(11) Uani 1 1 d . A .
C5 C -0.0945(6) 0.2002(4) 0.0785(4) 0.0361(13) Uani 1 1 d . . .
H5 H -0.1407 0.1468 0.0786 0.043 Uiso 1 1 calc R A .
C6 C 0.0386(5) 0.2136(4) 0.0482(3) 0.0287(11) Uani 1 1 d . A .
C7 C 0.1522(5) 0.1637(4) 0.0054(3) 0.0317(12) Uani 1 1 d . . .
C8 C 0.1819(6) 0.0775(4) -0.0222(4) 0.0450(16) Uani 1 1 d . A .
H8 H 0.1259 0.0279 -0.0158 0.054 Uiso 1 1 calc R . .
C9 C 0.3129(6) 0.0808(4) -0.0615(4) 0.0468(17) Uani 1 1 d . . .
C10 C 0.3966(8) 0.0099(5) -0.1048(5) 0.0607(19) Uani 1 1 d U A .
C11 C 0.1608(5) 0.5417(4) 0.0511(3) 0.0278(11) Uani 1 1 d . . .
H11 H 0.1492 0.5521 -0.0020 0.033 Uiso 1 1 calc R . .
C12 C 0.1257(5) 0.6142(4) 0.0967(3) 0.0324(12) Uani 1 1 d . . .
H12 H 0.0902 0.6731 0.0754 0.039 Uiso 1 1 calc R . .
C13 C 0.1426(6) 0.6001(4) 0.1726(4) 0.0362(13) Uani 1 1 d . . .
H13 H 0.1197 0.6492 0.2048 0.043 Uiso 1 1 calc R . .
C14 C 0.1930(5) 0.5144(4) 0.2024(3) 0.0320(12) Uani 1 1 d . . .
H14 H 0.2051 0.5037 0.2554 0.038 Uiso 1 1 calc R . .
C15 C 0.2261(5) 0.4433(4) 0.1545(3) 0.0249(10) Uani 1 1 d . . .
C16 C 0.2807(5) 0.3499(4) 0.1803(3) 0.0254(11) Uani 1 1 d . . .
C17 C 0.3099(5) 0.3236(4) 0.2548(3) 0.0305(12) Uani 1 1 d . . .
H17 H 0.2923 0.3668 0.2925 0.037 Uiso 1 1 calc R . .
C18 C 0.3654(6) 0.2335(5) 0.2740(4) 0.0397(14) Uani 1 1 d . . .
H18 H 0.3885 0.2150 0.3242 0.048 Uiso 1 1 calc R . .
C19 C 0.3860(6) 0.1721(4) 0.2187(4) 0.0385(14) Uani 1 1 d . . .
H19 H 0.4220 0.1099 0.2306 0.046 Uiso 1 1 calc R . .
C20 C 0.3537(5) 0.2016(4) 0.1453(3) 0.0262(11) Uani 1 1 d . . .
H20 H 0.3684 0.1589 0.1072 0.031 Uiso 1 1 calc R . .
O1 O 0.5398(4) 0.3830(3) -0.0496(3) 0.0498(12) Uani 1 1 d . . .
O2 O 0.1815(5) 0.4296(3) -0.1378(2) 0.0447(11) Uani 1 1 d . . .
F1 F -0.3036(5) 0.2823(8) 0.2224(3) 0.099(3) Uani 0.864(7) 1 d P A 1
F2 F -0.3194(6) 0.3983(4) 0.1376(6) 0.097(3) Uani 0.864(7) 1 d P A 1
F3 F -0.3741(5) 0.2724(7) 0.1184(5) 0.085(2) Uani 0.864(7) 1 d P A 1
F1' F -0.291(4) 0.364(5) 0.194(2) 0.099(3) Uani 0.136(7) 1 d P A 2
F2' F -0.341(4) 0.235(2) 0.176(5) 0.097(3) Uani 0.136(7) 1 d P A 2
F3' F -0.360(3) 0.341(4) 0.108(3) 0.085(2) Uani 0.136(7) 1 d P A 2
F4 F 0.5319(12) -0.0013(16) -0.0923(17) 0.083(3) Uani 0.641(8) 1 d P A 1
F5 F 0.3450(10) -0.0599(7) -0.1136(9) 0.104(5) Uani 0.641(8) 1 d P A 1
F6 F 0.4366(11) 0.0435(6) -0.1863(5) 0.095(3) Uani 0.641(8) 1 d PU A 1
F4' F 0.496(3) -0.007(3) -0.097(3) 0.083(3) Uani 0.359(8) 1 d P A 2
F5' F 0.3725(18) -0.0844(12) -0.0481(14) 0.104(5) Uani 0.359(8) 1 d P A 2
F6' F 0.355(3) -0.0094(15) -0.1590(11) 0.095(3) Uani 0.359(8) 1 d P A 2
Os2 Os 0.97972(2) 0.752746(15) 0.493276(12) 0.02863(7) Uani 1 1 d . . .
N7 N 0.7706(5) 0.6061(3) 0.5660(3) 0.0328(10) Uani 1 1 d . . .
N8 N 0.7990(5) 0.6909(3) 0.5287(3) 0.0311(10) Uani 1 1 d . . .
N9 N 0.8411(5) 0.8495(3) 0.4490(3) 0.0348(11) Uani 1 1 d . B .
N10 N 0.8517(5) 0.9359(4) 0.4124(3) 0.0407(12) Uani 1 1 d . B .
N11 N 1.0674(4) 0.6509(3) 0.5678(3) 0.0272(9) Uani 1 1 d . . .
N12 N 0.9437(4) 0.8134(3) 0.5993(3) 0.0296(10) Uani 1 1 d . . .
C21 C 1.1294(6) 0.8233(4) 0.4590(4) 0.0391(14) Uani 1 1 d . . .
C22 C 1.0257(6) 0.6923(5) 0.4026(4) 0.0394(14) Uani 1 1 d . . .
C23 C 0.5704(7) 0.5228(5) 0.6074(4) 0.0483(16) Uani 1 1 d . . .
C24 C 0.6375(6) 0.6051(4) 0.5677(3) 0.0365(13) Uani 1 1 d . B .
C25 C 0.5803(6) 0.6859(5) 0.5331(4) 0.0432(15) Uani 1 1 d . . .
H25 H 0.4887 0.7013 0.5277 0.052 Uiso 1 1 calc R B .
C26 C 0.6873(6) 0.7394(4) 0.5080(3) 0.0369(13) Uani 1 1 d . B .
C27 C 0.7099(6) 0.8302(4) 0.4656(4) 0.0392(14) Uani 1 1 d . . .
C28 C 0.6316(7) 0.9062(5) 0.4375(4) 0.0485(16) Uani 1 1 d . B .
H28 H 0.5369 0.9137 0.4394 0.058 Uiso 1 1 calc R . .
C29 C 0.7252(6) 0.9688(5) 0.4058(4) 0.0455(15) Uani 1 1 d . . .
C30 C 0.6994(8) 1.0631(5) 0.3653(5) 0.0565(19) Uani 1 1 d . B .
C31 C 1.1220(6) 0.5675(4) 0.5488(3) 0.0351(13) Uani 1 1 d . . .
H31 H 1.1333 0.5554 0.4959 0.042 Uiso 1 1 calc R . .
C32 C 1.1630(6) 0.4977(4) 0.6035(3) 0.0387(14) Uani 1 1 d . . .
H32 H 1.2047 0.4398 0.5881 0.046 Uiso 1 1 calc R . .
C33 C 1.1421(6) 0.5142(4) 0.6804(4) 0.0400(14) Uani 1 1 d . . .
H33 H 1.1673 0.4671 0.7191 0.048 Uiso 1 1 calc R . .
C34 C 1.0849(6) 0.5987(4) 0.7006(3) 0.0357(13) Uani 1 1 d . . .
H34 H 1.0702 0.6106 0.7536 0.043 Uiso 1 1 calc R . .
C35 C 1.0480(5) 0.6673(4) 0.6440(3) 0.0303(12) Uani 1 1 d . . .
C36 C 0.9869(5) 0.7605(4) 0.6596(3) 0.0306(12) Uani 1 1 d . . .
C37 C 0.9794(6) 0.7943(4) 0.7311(3) 0.0345(13) Uani 1 1 d . . .
H37 H 1.0099 0.7561 0.7738 0.041 Uiso 1 1 calc R . .
C38 C 0.9266(6) 0.8844(4) 0.7383(4) 0.0391(14) Uani 1 1 d . . .
H38 H 0.9208 0.9093 0.7865 0.047 Uiso 1 1 calc R . .
C39 C 0.8827(7) 0.9384(4) 0.6770(4) 0.0401(14) Uani 1 1 d . . .
H39 H 0.8472 1.0009 0.6819 0.048 Uiso 1 1 calc R . .
C40 C 0.8903(6) 0.9015(4) 0.6086(4) 0.0349(13) Uani 1 1 d . . .
H40 H 0.8573 0.9385 0.5662 0.042 Uiso 1 1 calc R . .
O3 O 1.2186(5) 0.8663(4) 0.4366(3) 0.0557(13) Uani 1 1 d . . .
O4 O 1.0599(6) 0.6541(4) 0.3492(3) 0.0595(14) Uani 1 1 d . . .
F7 F 0.6205(10) 0.4438(5) 0.5783(6) 0.105(4) Uani 0.725(7) 1 d P B 1
F8 F 0.4436(7) 0.5279(6) 0.6005(6) 0.101(3) Uani 0.725(7) 1 d P B 1
F9 F 0.5760(12) 0.5060(7) 0.6828(5) 0.103(4) Uani 0.725(7) 1 d P B 1
F7' F 0.658(3) 0.4581(14) 0.6338(18) 0.105(4) Uani 0.275(7) 1 d P B 2
F8' F 0.514(2) 0.4826(19) 0.5663(18) 0.101(3) Uani 0.275(7) 1 d P B 2
F9' F 0.494(3) 0.540(2) 0.6690(14) 0.103(4) Uani 0.275(7) 1 d P B 2
F10 F 0.7519(6) 1.1295(3) 0.3928(3) 0.0764(14) Uani 1 1 d . . .
F11 F 0.7542(6) 1.0709(3) 0.2905(3) 0.0809(15) Uani 1 1 d . . .
F12 F 0.5711(5) 1.0861(4) 0.3665(4) 0.104(2) Uani 1 1 d . . .
O5 O 1.1870(16) 0.9476(11) 0.1780(10) 0.134(4) Uiso 0.607(5) 1 d PD C 1
O6 O 1.0647(11) 0.8322(8) 0.1687(6) 0.086(3) Uiso 0.607(5) 1 d PD C 1
C41 C 1.1740(15) 0.8764(11) 0.1472(9) 0.083(4) Uiso 0.607(5) 1 d PD C 1
C42 C 1.2793(17) 0.8437(12) 0.0837(10) 0.084(4) Uiso 0.607(5) 1 d PD C 1
H42A H 1.3538 0.8835 0.0747 0.126 Uiso 0.607(5) 1 calc PR C 1
H42B H 1.2409 0.8466 0.0358 0.126 Uiso 0.607(5) 1 calc PR C 1
H42C H 1.3128 0.7794 0.0987 0.126 Uiso 0.607(5) 1 calc PR C 1
C43 C 0.9476(13) 0.8694(10) 0.2206(9) 0.074(3) Uiso 0.607(5) 1 d PD C 1
H43A H 0.9727 0.8777 0.2712 0.088 Uiso 0.607(5) 1 calc PR C 1
H43B H 0.9124 0.9306 0.1971 0.088 Uiso 0.607(5) 1 calc PR C 1
C44 C 0.8471(14) 0.8041(10) 0.2317(9) 0.069(3) Uiso 0.607(5) 1 d PD C 1
H44A H 0.7670 0.8275 0.2662 0.104 Uiso 0.607(5) 1 calc PR C 1
H44B H 0.8828 0.7440 0.2553 0.104 Uiso 0.607(5) 1 calc PR C 1
H44C H 0.8231 0.7965 0.1813 0.104 Uiso 0.607(5) 1 calc PR C 1
O5' O 1.231(2) 0.8739(17) 0.2468(14) 0.134(4) Uiso 0.393(5) 1 d PD C 2
O6' O 1.3813(17) 0.7592(12) 0.2169(10) 0.086(3) Uiso 0.393(5) 1 d PD C 2
C41' C 1.295(2) 0.8267(16) 0.1984(13) 0.083(4) Uiso 0.393(5) 1 d PD C 2
C42' C 1.279(3) 0.819(2) 0.1211(14) 0.084(4) Uiso 0.393(5) 1 d PD C 2
H42D H 1.2125 0.8682 0.1048 0.126 Uiso 0.393(5) 1 calc PR C 2
H42E H 1.2468 0.7581 0.1188 0.126 Uiso 0.393(5) 1 calc PR C 2
H42F H 1.3648 0.8243 0.0863 0.126 Uiso 0.393(5) 1 calc PR C 2
C43' C 1.4357(19) 0.7572(16) 0.2810(12) 0.074(3) Uiso 0.393(5) 1 d PD C 2
H43C H 1.3781 0.7261 0.3262 0.088 Uiso 0.393(5) 1 calc PR C 2
H43D H 1.4438 0.8213 0.2918 0.088 Uiso 0.393(5) 1 calc PR C 2
C44' C 1.5677(19) 0.7065(15) 0.2687(13) 0.069(3) Uiso 0.393(5) 1 d PD C 2
H44D H 1.6086 0.7034 0.3158 0.104 Uiso 0.393(5) 1 calc PR C 2
H44E H 1.6248 0.7386 0.2247 0.104 Uiso 0.393(5) 1 calc PR C 2
H44F H 1.5590 0.6434 0.2574 0.104 Uiso 0.393(5) 1 calc PR C 2


_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 C1 1.892(6) . ?
Os1 C2 1.895(6) . ?
Os1 N3 2.057(4) . ?
Os1 N5 2.080(4) . ?
Os1 N2 2.102(4) . ?
Os1 N6 2.121(4) . ?
N1 C4 1.339(7) . ?
N1 N2 1.348(6) . ?
N2 C6 1.360(7) . ?
N3 N4 1.341(6) . ?
N3 C7 1.358(7) . ?
N4 C9 1.337(8) . ?
N5 C11 1.328(6) . ?
N5 C15 1.362(7) . ?
N6 C20 1.331(6) . ?
N6 C16 1.353(6) . ?
C1 O1 1.135(7) . ?
C2 O2 1.118(7) . ?
C3 F3' 1.17(5) . ?
C3 F1' 1.21(6) . ?
C3 F2' 1.28(4) . ?
C3 F1 1.308(8) . ?
C3 F2 1.322(8) . ?
C3 F3 1.326(8) . ?
C3 C4 1.463(8) . ?
C4 C5 1.395(8) . ?
C5 C6 1.386(8) . ?
C6 C7 1.438(8) . ?
C7 C8 1.385(8) . ?
C8 C9 1.388(9) . ?
C9 C10 1.463(9) . ?
C10 F4' 1.04(3) . ?
C10 F6' 1.18(2) . ?
C10 F5 1.230(11) . ?
C10 F4 1.417(12) . ?
C10 F6 1.452(14) . ?
C10 F5' 1.61(2) . ?
C11 C12 1.382(7) . ?
C12 C13 1.358(8) . ?
C13 C14 1.372(8) . ?
C14 C15 1.390(7) . ?
C15 C16 1.459(7) . ?
C16 C17 1.388(7) . ?
C17 C18 1.394(8) . ?
C18 C19 1.375(9) . ?
C19 C20 1.387(8) . ?
Os2 C22 1.877(6) . ?
Os2 C21 1.893(6) . ?
Os2 N9 2.058(5) . ?
Os2 N11 2.081(4) . ?
Os2 N8 2.091(4) . ?
Os2 N12 2.114(5) . ?
N7 C24 1.346(7) . ?
N7 N8 1.358(6) . ?
N8 C26 1.349(7) . ?
N9 N10 1.345(7) . ?
N9 C27 1.363(7) . ?
N10 C29 1.339(8) . ?
N11 C31 1.335(7) . ?
N11 C35 1.364(7) . ?
N12 C36 1.337(7) . ?
N12 C40 1.354(7) . ?
C21 O3 1.140(7) . ?
C22 O4 1.132(7) . ?
C23 F8' 1.23(3) . ?
C23 F9' 1.25(3) . ?
C23 F8 1.306(10) . ?
C23 F9 1.322(11) . ?
C23 F7' 1.32(3) . ?
C23 F7 1.331(10) . ?
C23 C24 1.478(9) . ?
C24 C25 1.372(9) . ?
C25 C26 1.382(9) . ?
C26 C27 1.452(9) . ?
C27 C28 1.381(9) . ?
C28 C29 1.384(9) . ?
C29 C30 1.482(9) . ?
C30 F12 1.305(9) . ?
C30 F11 1.327(9) . ?
C30 F10 1.330(9) . ?
C31 C32 1.389(8) . ?
C32 C33 1.374(8) . ?
C33 C34 1.363(8) . ?
C34 C35 1.385(8) . ?
C35 C36 1.467(8) . ?
C36 C37 1.391(8) . ?
C37 C38 1.375(8) . ?
C38 C39 1.360(9) . ?
C39 C40 1.362(8) . ?
O5 C41 1.257(14) . ?
O6 C41 1.316(14) . ?
O6 C43 1.461(13) . ?
C41 C42 1.488(15) . ?
C43 C44 1.440(14) . ?
O5' C41' 1.212(17) . ?
O6' C41' 1.291(16) . ?
O6' C43' 1.332(16) . ?
C41' C42' 1.415(18) . ?
C43' C44' 1.451(17) . ?

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
C1 Os1 C2 87.8(2) . . ?
C1 Os1 N3 97.4(2) . . ?
C2 Os1 N3 91.6(2) . . ?
C1 Os1 N5 95.1(2) . . ?
C2 Os1 N5 99.0(2) . . ?
N3 Os1 N5 163.89(17) . . ?
C1 Os1 N2 173.7(2) . . ?
C2 Os1 N2 94.8(2) . . ?
N3 Os1 N2 76.85(17) . . ?
N5 Os1 N2 90.09(16) . . ?
C1 Os1 N6 92.1(2) . . ?
C2 Os1 N6 176.91(19) . . ?
N3 Os1 N6 91.50(17) . . ?
N5 Os1 N6 77.94(16) . . ?
N2 Os1 N6 85.57(16) . . ?
C4 N1 N2 104.5(4) . . ?
N1 N2 C6 111.7(4) . . ?
N1 N2 Os1 132.4(3) . . ?
C6 N2 Os1 115.9(3) . . ?
N4 N3 C7 111.6(4) . . ?
N4 N3 Os1 131.1(3) . . ?
C7 N3 Os1 117.3(3) . . ?
C9 N4 N3 104.6(5) . . ?
C11 N5 C15 118.5(4) . . ?
C11 N5 Os1 125.5(4) . . ?
C15 N5 Os1 115.8(3) . . ?
C20 N6 C16 120.1(4) . . ?
C20 N6 Os1 125.4(3) . . ?
C16 N6 Os1 114.4(3) . . ?
O1 C1 Os1 178.0(6) . . ?
O2 C2 Os1 179.0(5) . . ?
F3' C3 F1' 102(3) . . ?
F3' C3 F2' 97(4) . . ?
F1' C3 F2' 113(4) . . ?
F3' C3 F1 127(2) . . ?
F1' C3 F1 59(3) . . ?
F2' C3 F1 58(4) . . ?
F3' C3 F2 56(3) . . ?
F1' C3 F2 52(2) . . ?
F2' C3 F2 135.0(17) . . ?
F1 C3 F2 107.1(7) . . ?
F3' C3 F3 48(3) . . ?
F1' C3 F3 131.6(18) . . ?
F2' C3 F3 53(4) . . ?
F1 C3 F3 105.6(6) . . ?
F2 C3 F3 101.7(6) . . ?
F3' C3 C4 118(2) . . ?
F1' C3 C4 114.9(19) . . ?
F2' C3 C4 110.8(16) . . ?
F1 C3 C4 114.5(5) . . ?
F2 C3 C4 113.7(5) . . ?
F3 C3 C4 113.1(6) . . ?
N1 C4 C5 112.7(5) . . ?
N1 C4 C3 120.1(5) . . ?
C5 C4 C3 127.3(5) . . ?
C6 C5 C4 103.6(5) . . ?
N2 C6 C5 107.5(5) . . ?
N2 C6 C7 114.8(5) . . ?
C5 C6 C7 137.6(5) . . ?
N3 C7 C8 107.5(5) . . ?
N3 C7 C6 115.1(5) . . ?
C8 C7 C6 137.4(5) . . ?
C7 C8 C9 103.5(5) . . ?
N4 C9 C8 112.7(5) . . ?
N4 C9 C10 118.9(6) . . ?
C8 C9 C10 128.4(6) . . ?
F4' C10 F6' 122(3) . . ?
F4' C10 F5 110(2) . . ?
F6' C10 F5 49.6(10) . . ?
F4' C10 F4 8(3) . . ?
F6' C10 F4 127.1(16) . . ?
F5 C10 F4 117.7(12) . . ?
F4' C10 F6 92(4) . . ?
F6' C10 F6 52.5(14) . . ?
F5 C10 F6 98.7(10) . . ?
F4 C10 F6 91.6(14) . . ?
F4' C10 C9 120(2) . . ?
F6' C10 C9 115.4(10) . . ?
F5 C10 C9 118.2(7) . . ?
F4 C10 C9 113.7(10) . . ?
F6 C10 C9 112.0(7) . . ?
F4' C10 F5' 83(3) . . ?
F6' C10 F5' 98.8(14) . . ?
F5 C10 F5' 49.2(9) . . ?
F4 C10 F5' 88.0(15) . . ?
F6 C10 F5' 141.5(8) . . ?
C9 C10 F5' 103.3(8) . . ?
N5 C11 C12 122.8(5) . . ?
C13 C12 C11 118.9(5) . . ?
C12 C13 C14 119.6(5) . . ?
C13 C14 C15 119.5(5) . . ?
N5 C15 C14 120.7(5) . . ?
N5 C15 C16 115.4(4) . . ?
C14 C15 C16 123.9(5) . . ?
N6 C16 C17 120.4(5) . . ?
N6 C16 C15 116.3(5) . . ?
C17 C16 C15 123.3(5) . . ?
C16 C17 C18 119.6(5) . . ?
C19 C18 C17 118.6(6) . . ?
C18 C19 C20 119.4(6) . . ?
N6 C20 C19 121.7(5) . . ?
C22 Os2 C21 89.1(3) . . ?
C22 Os2 N9 94.8(2) . . ?
C21 Os2 N9 96.0(2) . . ?
C22 Os2 N11 97.5(2) . . ?
C21 Os2 N11 98.3(2) . . ?
N9 Os2 N11 161.24(18) . . ?
C22 Os2 N8 93.6(2) . . ?
C21 Os2 N8 172.6(2) . . ?
N9 Os2 N8 76.89(19) . . ?
N11 Os2 N8 88.17(18) . . ?
C22 Os2 N12 174.6(2) . . ?
C21 Os2 N12 89.3(2) . . ?
N9 Os2 N12 90.56(19) . . ?
N11 Os2 N12 77.62(17) . . ?
N8 Os2 N12 88.56(17) . . ?
C24 N7 N8 104.1(5) . . ?
C26 N8 N7 110.8(5) . . ?
C26 N8 Os2 116.8(4) . . ?
N7 N8 Os2 132.2(4) . . ?
N10 N9 C27 110.5(5) . . ?
N10 N9 Os2 131.9(4) . . ?
C27 N9 Os2 117.1(4) . . ?
C29 N10 N9 104.7(5) . . ?
C31 N11 C35 118.7(5) . . ?
C31 N11 Os2 124.9(4) . . ?
C35 N11 Os2 115.6(4) . . ?
C36 N12 C40 119.0(5) . . ?
C36 N12 Os2 115.4(4) . . ?
C40 N12 Os2 125.4(4) . . ?
O3 C21 Os2 178.3(6) . . ?
O4 C22 Os2 176.2(6) . . ?
F8' C23 F9' 111.4(17) . . ?
F8' C23 F8 49.8(13) . . ?
F9' C23 F8 67.6(12) . . ?
F8' C23 F9 129.9(12) . . ?
F9' C23 F9 44.4(13) . . ?
F8 C23 F9 106.8(8) . . ?
F8' C23 F7' 104.2(17) . . ?
F9' C23 F7' 101.8(17) . . ?
F8 C23 F7' 135.8(11) . . ?
F9 C23 F7' 58.9(12) . . ?
F8' C23 F7 56.0(13) . . ?
F9' C23 F7 133.0(13) . . ?
F8 C23 F7 103.1(8) . . ?
F9 C23 F7 104.7(9) . . ?
F7' C23 F7 51.7(12) . . ?
F8' C23 C24 115.4(12) . . ?
F9' C23 C24 112.0(12) . . ?
F8 C23 C24 112.7(7) . . ?
F9 C23 C24 114.7(6) . . ?
F7' C23 C24 111.0(10) . . ?
F7 C23 C24 113.8(6) . . ?
N7 C24 C25 113.1(5) . . ?
N7 C24 C23 118.8(6) . . ?
C25 C24 C23 128.1(6) . . ?
C24 C25 C26 103.7(5) . . ?
N8 C26 C25 108.3(6) . . ?
N8 C26 C27 114.3(5) . . ?
C25 C26 C27 137.4(6) . . ?
N9 C27 C28 108.6(6) . . ?
N9 C27 C26 114.8(5) . . ?
C28 C27 C26 136.6(6) . . ?
C27 C28 C29 102.9(6) . . ?
N10 C29 C28 113.3(6) . . ?
N10 C29 C30 119.4(6) . . ?
C28 C29 C30 127.2(6) . . ?
F12 C30 F11 105.5(7) . . ?
F12 C30 F10 108.8(7) . . ?
F11 C30 F10 102.7(6) . . ?
F12 C30 C29 111.8(6) . . ?
F11 C30 C29 113.3(7) . . ?
F10 C30 C29 114.1(6) . . ?
N11 C31 C32 122.4(5) . . ?
C33 C32 C31 118.7(6) . . ?
C34 C33 C32 119.4(6) . . ?
C33 C34 C35 120.2(5) . . ?
N11 C35 C34 120.5(5) . . ?
N11 C35 C36 115.0(5) . . ?
C34 C35 C36 124.5(5) . . ?
N12 C36 C37 121.5(5) . . ?
N12 C36 C35 115.7(5) . . ?
C37 C36 C35 122.7(5) . . ?
C38 C37 C36 118.0(6) . . ?
C39 C38 C37 120.6(6) . . ?
C38 C39 C40 119.0(6) . . ?
N12 C40 C39 121.8(6) . . ?
C41 O6 C43 122.2(12) . . ?
O5 C41 O6 120.3(15) . . ?
O5 C41 C42 120.3(15) . . ?
O6 C41 C42 119.4(14) . . ?
C44 C43 O6 107.6(11) . . ?
C41' O6' C43' 120.6(19) . . ?
O5' C41' O6' 121(2) . . ?
O5' C41' C42' 131(2) . . ?
O6' C41' C42' 107(2) . . ?
O6' C43' C44' 108.4(18) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.735
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.159
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1044313'
_audit_update_record             
;
2015-01-20 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H37 F6 N6 Os P2'
_chemical_formula_weight         907.85

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   23.1156(7)
_cell_length_b                   16.4313(5)
_cell_length_c                   18.4153(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.193(2)
_cell_angle_gamma                90.00
_cell_volume                     6953.7(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    23283
_cell_measurement_theta_min      1.52
_cell_measurement_theta_max      27.50

_exptl_crystal_description       plate
_exptl_crystal_colour            deep-green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3592
_exptl_absorpt_coefficient_mu    3.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23283
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         27.50
_reflns_number_total             7950
_reflns_number_gt                5714
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0776P)²+15.2971P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7950
_refine_ls_number_parameters     453
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1409
_refine_ls_wR_factor_gt          0.1296
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.013
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Os Os 0.212655(11) 0.467945(15) 0.352382(13) 0.02589(11) Uani 1 1 d . . .
P1 P 0.26955(8) 0.37209(10) 0.30744(9) 0.0276(4) Uani 1 1 d . . .
P2 P 0.16415(8) 0.46933(10) 0.23895(9) 0.0264(4) Uani 1 1 d . A .
N1 N 0.1408(3) 0.3082(3) 0.3770(3) 0.0314(13) Uani 1 1 d . . .
N2 N 0.1494(2) 0.3896(3) 0.3854(3) 0.0277(12) Uani 1 1 d . . .
N3 N 0.1501(3) 0.5473(3) 0.3893(3) 0.0285(12) Uani 1 1 d . . .
N4 N 0.1417(3) 0.6294(4) 0.3829(3) 0.0337(13) Uani 1 1 d . . .
N5 N 0.2745(2) 0.5578(3) 0.3441(3) 0.0279(12) Uani 1 1 d . . .
N6 N 0.2590(2) 0.4692(3) 0.4583(3) 0.0243(11) Uani 1 1 d . . .
C1 C 0.0655(4) 0.2102(5) 0.4005(4) 0.0418(18) Uani 1 1 d . . .
C2 C 0.0898(3) 0.2948(4) 0.4034(4) 0.0349(16) Uani 1 1 d . . .
C3 C 0.0650(3) 0.3641(5) 0.4283(4) 0.0361(16) Uani 1 1 d . . .
H3 H 0.0292 0.3690 0.4489 0.043 Uiso 1 1 calc R . .
C4 C 0.1043(3) 0.4251(4) 0.4165(4) 0.0327(16) Uani 1 1 d . . .
C5 C 0.1047(3) 0.5130(5) 0.4178(4) 0.0331(16) Uani 1 1 d . . .
C6 C 0.0650(3) 0.5733(4) 0.4318(4) 0.0337(16) Uani 1 1 d . . .
H6 H 0.0293 0.5674 0.4524 0.040 Uiso 1 1 calc R . .
C7 C 0.0905(3) 0.6448(4) 0.4082(4) 0.0358(16) Uani 1 1 d . B .
C8 C 0.0657(4) 0.7255(5) 0.4059(5) 0.052(2) Uani 1 1 d . . .
C9 C 0.2852(3) 0.6004(4) 0.2834(4) 0.0356(16) Uani 1 1 d . . .
H9 H 0.2614 0.5889 0.2392 0.043 Uiso 1 1 calc R . .
C10 C 0.3275(3) 0.6584(5) 0.2813(4) 0.0416(18) Uani 1 1 d . . .
H10 H 0.3340 0.6837 0.2365 0.050 Uiso 1 1 calc R . .
C11 C 0.3606(3) 0.6794(5) 0.3457(4) 0.0428(19) Uani 1 1 d . . .
H11 H 0.3888 0.7215 0.3466 0.051 Uiso 1 1 calc R . .
C12 C 0.3517(3) 0.6378(5) 0.4087(4) 0.0408(18) Uani 1 1 d . . .
H12 H 0.3743 0.6507 0.4534 0.049 Uiso 1 1 calc R . .
C13 C 0.3094(3) 0.5769(4) 0.4067(4) 0.0330(16) Uani 1 1 d . . .
C14 C 0.2999(3) 0.5274(4) 0.4713(4) 0.0306(15) Uani 1 1 d . . .
C15 C 0.3319(4) 0.5348(4) 0.5390(4) 0.0386(17) Uani 1 1 d . . .
H15 H 0.3601 0.5768 0.5473 0.046 Uiso 1 1 calc R . .
C16 C 0.3230(4) 0.4817(5) 0.5941(4) 0.0418(19) Uani 1 1 d . . .
H16 H 0.3445 0.4863 0.6409 0.050 Uiso 1 1 calc R . .
C17 C 0.2819(3) 0.4213(4) 0.5796(4) 0.0366(17) Uani 1 1 d . . .
H17 H 0.2754 0.3826 0.6162 0.044 Uiso 1 1 calc R . .
C18 C 0.2501(3) 0.4174(4) 0.5115(4) 0.0346(16) Uani 1 1 d . . .
H18 H 0.2212 0.3765 0.5025 0.042 Uiso 1 1 calc R . .
C19 C 0.2473(3) 0.3580(4) 0.2093(3) 0.0292(14) Uani 1 1 d . . .
C20 C 0.2758(3) 0.3024(4) 0.1659(4) 0.0350(16) Uani 1 1 d . . .
H20 H 0.3066 0.2693 0.1876 0.042 Uiso 1 1 calc R . .
C21 C 0.2585(4) 0.2970(5) 0.0928(4) 0.0415(18) Uani 1 1 d . . .
H21 H 0.2775 0.2599 0.0638 0.050 Uiso 1 1 calc R . .
C22 C 0.2130(4) 0.3453(5) 0.0599(4) 0.0433(19) Uani 1 1 d . . .
H22 H 0.2014 0.3412 0.0090 0.052 Uiso 1 1 calc R . .
C23 C 0.1847(3) 0.3997(5) 0.1029(4) 0.0373(16) Uani 1 1 d . . .
H23 H 0.1545 0.4337 0.0811 0.045 Uiso 1 1 calc R . .
C24 C 0.2013(3) 0.4035(4) 0.1776(3) 0.0296(14) Uani 1 1 d . . .
C25 C 0.3494(3) 0.3876(5) 0.3143(4) 0.0379(17) Uani 1 1 d . . .
H25A H 0.3618 0.3995 0.2657 0.045 Uiso 1 1 calc R . .
H25B H 0.3610 0.4337 0.3474 0.045 Uiso 1 1 calc R . .
C26 C 0.3772(4) 0.3086(5) 0.3448(5) 0.047(2) Uani 1 1 d . . .
H26A H 0.3838 0.2713 0.3043 0.057 Uiso 1 1 calc R . .
H26B H 0.4151 0.3202 0.3732 0.057 Uiso 1 1 calc R . .
C27 C 0.3370(4) 0.2706(5) 0.3926(4) 0.047(2) Uani 1 1 d . . .
H27A H 0.3360 0.3025 0.4381 0.057 Uiso 1 1 calc R . .
H27B H 0.3495 0.2144 0.4058 0.057 Uiso 1 1 calc R . .
C28 C 0.2771(3) 0.2701(4) 0.3484(4) 0.0347(16) Uani 1 1 d . . .
H28A H 0.2461 0.2599 0.3804 0.042 Uiso 1 1 calc R . .
H28B H 0.2751 0.2276 0.3101 0.042 Uiso 1 1 calc R . .
C29 C 0.1469(3) 0.5655(4) 0.1899(4) 0.0340(16) Uani 1 1 d . . .
H29A H 0.1608 0.6131 0.2199 0.041 Uiso 0.546(13) 1 calc PR A 1
H29B H 0.1642 0.5671 0.1430 0.041 Uiso 0.546(13) 1 calc PR A 1
H29C H 0.1516 0.6121 0.2241 0.041 Uiso 0.454(13) 1 d PR A 2
H29D H 0.1730 0.5737 0.1512 0.041 Uiso 0.454(13) 1 d PR A 2
C30 C 0.0766(13) 0.563(2) 0.1767(18) 0.041(4) Uani 0.546(13) 1 d P A 1
H30A H 0.0602 0.5878 0.2190 0.049 Uiso 0.546(13) 1 calc PR A 1
H30B H 0.0630 0.5952 0.1326 0.049 Uiso 0.546(13) 1 calc PR A 1
C31 C 0.0570(6) 0.4808(9) 0.1674(9) 0.044(3) Uani 0.546(13) 1 d P A 1
H31A H 0.0652 0.4598 0.1192 0.053 Uiso 0.546(13) 1 calc PR A 1
H31B H 0.0145 0.4776 0.1703 0.053 Uiso 0.546(13) 1 calc PR A 1
C30' C 0.0889(16) 0.571(3) 0.159(2) 0.041(4) Uani 0.454(13) 1 d P A 2
H30C H 0.0845 0.5486 0.1091 0.049 Uiso 0.454(13) 1 calc PR A 2
H30D H 0.0762 0.6288 0.1569 0.049 Uiso 0.454(13) 1 calc PR A 2
C31' C 0.0521(8) 0.5211(12) 0.2100(11) 0.044(3) Uani 0.454(13) 1 d P A 2
H31C H 0.0124 0.5113 0.1858 0.053 Uiso 0.454(13) 1 calc PR A 2
H31D H 0.0492 0.5503 0.2565 0.053 Uiso 0.454(13) 1 calc PR A 2
C32 C 0.0878(3) 0.4338(5) 0.2250(4) 0.0381(17) Uani 1 1 d . . .
H32A H 0.0865 0.3754 0.2118 0.046 Uiso 0.546(13) 1 calc PR A 1
H32B H 0.0692 0.4406 0.2706 0.046 Uiso 0.546(13) 1 calc PR A 1
H32C H 0.0813 0.3962 0.1829 0.046 Uiso 0.454(13) 1 d PR A 2
H32D H 0.0764 0.4066 0.2692 0.046 Uiso 0.454(13) 1 d PR A 2
F1 F 0.0808(3) 0.1663(3) 0.3459(4) 0.090(2) Uani 1 1 d . . .
F2 F 0.0088(2) 0.2097(3) 0.3958(4) 0.0814(19) Uani 1 1 d . . .
F3 F 0.0826(3) 0.1653(4) 0.4588(4) 0.097(2) Uani 1 1 d . . .
F4 F 0.0480(6) 0.7502(6) 0.3339(6) 0.098(4) Uani 0.660(8) 1 d PU B 1
F5 F 0.0159(5) 0.7318(6) 0.4315(8) 0.085(3) Uani 0.660(8) 1 d PU B 1
F6 F 0.1023(7) 0.7837(10) 0.4297(7) 0.077(4) Uani 0.660(8) 1 d PU B 1
F4' F 0.0173(13) 0.7347(13) 0.3708(13) 0.098(4) Uani 0.340(8) 1 d PU B 2
F5' F 0.0505(9) 0.7460(12) 0.4798(14) 0.085(3) Uani 0.340(8) 1 d PU B 2
F6' F 0.0993(16) 0.784(2) 0.3953(16) 0.077(4) Uani 0.340(8) 1 d PU B 2
C33 C 0.0152(12) -0.007(2) 0.5391(5) 0.265(16) Uiso 1 1 d D . .
C34 C -0.0144(18) 0.033(2) 0.5923(9) 0.34(2) Uiso 1 1 d D . .
C35 C 0.0054(14) 0.0107(19) 0.6694(9) 0.233(13) Uiso 1 1 d D . .


_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
Os N5 2.072(6) . ?
Os N2 2.088(5) . ?
Os N3 2.113(6) . ?
Os N6 2.123(5) . ?
Os P2 2.2618(17) . ?
Os P1 2.2650(17) . ?
P1 C28 1.838(7) . ?
P1 C19 1.840(7) . ?
P1 C25 1.854(7) . ?
P2 C24 1.842(7) . ?
P2 C29 1.843(7) . ?
P2 C32 1.851(8) . ?
N1 C2 1.340(9) . ?
N1 N2 1.358(8) . ?
N2 C4 1.372(9) . ?
N3 C5 1.348(9) . ?
N3 N4 1.366(8) . ?
N4 C7 1.342(9) . ?
N5 C9 1.363(8) . ?
N5 C13 1.371(9) . ?
N6 C18 1.330(8) . ?
N6 C14 1.348(9) . ?
C1 F2 1.305(9) . ?
C1 F1 1.317(9) . ?
C1 F3 1.328(9) . ?
C1 C2 1.498(10) . ?
C2 C3 1.376(10) . ?
C3 C4 1.386(10) . ?
C4 C5 1.445(11) . ?
C5 C6 1.392(10) . ?
C6 C7 1.404(10) . ?
C7 C8 1.444(11) . ?
C8 F4' 1.24(3) . ?
C8 F6' 1.27(4) . ?
C8 F5 1.294(12) . ?
C8 F6 1.319(17) . ?
C8 F4 1.404(14) . ?
C8 F5' 1.48(2) . ?
C9 C10 1.369(10) . ?
C10 C11 1.386(11) . ?
C11 C12 1.380(10) . ?
C12 C13 1.396(10) . ?
C13 C14 1.476(10) . ?
C14 C15 1.386(10) . ?
C15 C16 1.371(11) . ?
C16 C17 1.379(11) . ?
C17 C18 1.384(10) . ?
C19 C24 1.376(10) . ?
C19 C20 1.421(9) . ?
C20 C21 1.365(10) . ?
C21 C22 1.402(11) . ?
C22 C23 1.401(10) . ?
C23 C24 1.389(9) . ?
C25 C26 1.527(10) . ?
C26 C27 1.486(12) . ?
C27 C28 1.527(10) . ?
C29 C30' 1.40(4) . ?
C29 C30 1.62(3) . ?
C30 C31 1.43(4) . ?
C31 C32 1.436(16) . ?
C30' C31' 1.57(3) . ?
C31' C32 1.66(2) . ?
C33 C34 1.416(19) . ?
C33 C33 1.550(19) 5_556 ?
C34 C35 1.489(18) . ?

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
N5 Os N2 166.3(2) . . ?
N5 Os N3 94.9(2) . . ?
N2 Os N3 76.2(2) . . ?
N5 Os N6 77.1(2) . . ?
N2 Os N6 92.2(2) . . ?
N3 Os N6 89.6(2) . . ?
N5 Os P2 101.64(16) . . ?
N2 Os P2 88.96(15) . . ?
N3 Os P2 90.14(16) . . ?
N6 Os P2 178.72(15) . . ?
N5 Os P1 92.08(16) . . ?
N2 Os P1 97.46(16) . . ?
N3 Os P1 172.35(16) . . ?
N6 Os P1 94.99(14) . . ?
P2 Os P1 85.36(6) . . ?
C28 P1 C19 107.0(3) . . ?
C28 P1 C25 92.7(3) . . ?
C19 P1 C25 104.8(3) . . ?
C28 P1 Os 121.2(2) . . ?
C19 P1 Os 109.5(2) . . ?
C25 P1 Os 119.5(3) . . ?
C24 P2 C29 107.1(3) . . ?
C24 P2 C32 103.4(3) . . ?
C29 P2 C32 92.8(3) . . ?
C24 P2 Os 110.1(2) . . ?
C29 P2 Os 121.4(2) . . ?
C32 P2 Os 119.7(2) . . ?
C2 N1 N2 104.1(6) . . ?
N1 N2 C4 111.0(5) . . ?
N1 N2 Os 132.3(4) . . ?
C4 N2 Os 116.5(4) . . ?
C5 N3 N4 109.7(6) . . ?
C5 N3 Os 117.2(4) . . ?
N4 N3 Os 132.7(5) . . ?
C7 N4 N3 106.2(6) . . ?
C9 N5 C13 115.4(6) . . ?
C9 N5 Os 127.8(5) . . ?
C13 N5 Os 116.7(4) . . ?
C18 N6 C14 119.0(6) . . ?
C18 N6 Os 124.6(5) . . ?
C14 N6 Os 116.4(4) . . ?
F2 C1 F1 107.3(7) . . ?
F2 C1 F3 104.9(7) . . ?
F1 C1 F3 103.4(7) . . ?
F2 C1 C2 112.3(7) . . ?
F1 C1 C2 113.9(6) . . ?
F3 C1 C2 114.2(7) . . ?
N1 C2 C3 113.6(6) . . ?
N1 C2 C1 118.7(7) . . ?
C3 C2 C1 127.7(7) . . ?
C2 C3 C4 103.9(6) . . ?
N2 C4 C3 107.4(6) . . ?
N2 C4 C5 115.5(6) . . ?
C3 C4 C5 136.2(7) . . ?
N3 C5 C6 109.3(6) . . ?
N3 C5 C4 114.5(6) . . ?
C6 C5 C4 135.4(7) . . ?
C5 C6 C7 103.4(6) . . ?
N4 C7 C6 111.4(6) . . ?
N4 C7 C8 121.7(7) . . ?
C6 C7 C8 126.8(7) . . ?
F4' C8 F6' 111(2) . . ?
F4' C8 F5 52.6(12) . . ?
F6' C8 F5 125.5(18) . . ?
F4' C8 F6 126.6(15) . . ?
F6' C8 F6 28.1(14) . . ?
F5 C8 F6 112.6(11) . . ?
F4' C8 F4 47.1(14) . . ?
F6' C8 F4 75.8(14) . . ?
F5 C8 F4 98.2(10) . . ?
F6 C8 F4 102.4(10) . . ?
F4' C8 C7 117.4(12) . . ?
F6' C8 C7 117.1(18) . . ?
F5 C8 C7 115.4(9) . . ?
F6 C8 C7 114.6(10) . . ?
F4 C8 C7 111.5(8) . . ?
F4' C8 F5' 99.3(15) . . ?
F6' C8 F5' 100.3(16) . . ?
F5 C8 F5' 48.6(9) . . ?
F6 C8 F5' 74.7(11) . . ?
F4 C8 F5' 136.8(11) . . ?
C7 C8 F5' 108.3(10) . . ?
N5 C9 C10 125.0(7) . . ?
C9 C10 C11 118.7(7) . . ?
C12 C11 C10 118.5(7) . . ?
C11 C12 C13 120.1(7) . . ?
N5 C13 C12 122.2(6) . . ?
N5 C13 C14 115.2(6) . . ?
C12 C13 C14 122.6(6) . . ?
N6 C14 C15 121.2(6) . . ?
N6 C14 C13 114.3(6) . . ?
C15 C14 C13 124.4(7) . . ?
C16 C15 C14 120.1(7) . . ?
C15 C16 C17 118.0(7) . . ?
C16 C17 C18 119.8(7) . . ?
N6 C18 C17 121.8(7) . . ?
C24 C19 C20 119.6(6) . . ?
C24 C19 P1 118.0(5) . . ?
C20 C19 P1 122.4(5) . . ?
C21 C20 C19 119.5(7) . . ?
C20 C21 C22 121.0(7) . . ?
C23 C22 C21 119.4(7) . . ?
C24 C23 C22 119.5(7) . . ?
C19 C24 C23 120.9(6) . . ?
C19 C24 P2 116.6(5) . . ?
C23 C24 P2 122.5(6) . . ?
C26 C25 P1 106.5(5) . . ?
C27 C26 C25 108.0(7) . . ?
C26 C27 C28 105.9(6) . . ?
C27 C28 P1 104.8(5) . . ?
C30' C29 C30 16(2) . . ?
C30' C29 P2 113.8(16) . . ?
C30 C29 P2 102.3(11) . . ?
C31 C30 C29 110(2) . . ?
C30 C31 C32 107.1(18) . . ?
C29 C30' C31' 106(3) . . ?
C30' C31' C32 105(2) . . ?
C31 C32 C31' 38.5(9) . . ?
C31 C32 P2 108.8(8) . . ?
C31' C32 P2 101.5(8) . . ?
C34 C33 C33 112(2) . 5_556 ?
C33 C34 C35 115(2) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.945
_refine_diff_density_min         -2.089
_refine_diff_density_rms         0.180
_exptl_crystal_preparation       Luminescent
