# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2000260'
loop_
_audit_author_name
_audit_author_address
'Crispin Lichtenberg'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2020-05-05 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H46 N4 Os P2'
_chemical_formula_sum            'C28 H46 N4 Os P2'
_chemical_formula_weight         690.83

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'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.6529(8)
_cell_length_b                   10.2535(4)
_cell_length_c                   17.6988(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.657(2)
_cell_angle_gamma                90
_cell_volume                     3020.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    102(2)
_cell_measurement_reflns_used    9869
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.19


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       Block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.184
_exptl_absorpt_coefficient_mu    4.350
_shelx_estimated_absorpt_T_min   0.309
_shelx_estimated_absorpt_T_max   0.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4870
_exptl_absorpt_correction_T_max  0.7457
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 -2.00 0.0670
-1.00 -1.00 -1.00 0.1580
1.00 1.00 1.00 0.1120
2.00 0.00 -1.00 0.0310
-2.00 0.00 1.00 0.1500
-3.00 -1.00 1.00 0.1800
-3.00 -2.00 0.00 0.1770
-1.00 -3.00 -2.00 0.1470
2.00 -1.00 -2.00 0.0540
3.00 1.00 -1.00 0.0720
-2.00 2.00 3.00 0.1270
-3.00 -2.00 1.00 0.1720
3.00 2.00 -1.00 0.0870
1.00 3.00 0.00 0.1090
-1.00 -2.00 1.00 0.1530
0.00 -1.00 0.00 0.1270
-1.00 -2.00 3.00 0.1500
1.00 2.00 -3.00 0.0570
2.00 0.00 -3.00 0.0090
-2.00 0.00 3.00 0.1200
2.00 -3.00 1.00 0.1010
-2.00 3.00 -3.00 0.0570
2.00 -3.00 3.00 0.1150
-1.00 0.00 3.00 0.0950
3.00 -2.00 2.00 0.0920
-3.00 2.00 -2.00 0.0740
-2.00 1.00 -2.00 0.0690
1.00 0.00 2.00 0.0860
-1.00 0.00 -2.00 0.0940

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      102(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            102457
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_av_R_equivalents  0.1330
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.296
_diffrn_reflns_theta_max         28.396
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7568
_reflns_number_gt                5912
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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     
'w=1/[σ²(Fo²)+(0.0206P)²+2.9116P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         7568
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0612
_refine_ls_wR_factor_gt          0.0554
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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 0.72944(2) 0.55206(2) 0.35565(2) 0.00892(4) Uani 1 1 d . . . . .
P1 P 0.82104(6) 0.38120(9) 0.32542(6) 0.0137(2) Uani 1 1 d . . . . .
P2 P 0.60847(5) 0.65937(9) 0.36872(5) 0.01208(19) Uani 1 1 d . . . . .
N1 N 0.65663(18) 0.3912(3) 0.37687(17) 0.0140(7) Uani 1 1 d . . . . .
N2 N 0.76199(17) 0.5763(3) 0.46682(16) 0.0116(6) Uani 1 1 d . . . . .
N3 N 0.80594(17) 0.7103(3) 0.35214(16) 0.0123(6) Uani 1 1 d . . . . .
N4 N 0.83223(18) 0.7863(3) 0.29594(17) 0.0160(7) Uani 1 1 d . . . . .
C1 C 0.6880(2) 0.2681(3) 0.3750(2) 0.0180(8) Uani 1 1 d . . . . .
H1 H 0.654681 0.197042 0.388270 0.022 Uiso 1 1 calc R U . . .
C2 C 0.7642(2) 0.2425(3) 0.3551(2) 0.0178(8) Uani 1 1 d . . . . .
H2 H 0.786129 0.156994 0.356692 0.021 Uiso 1 1 calc R U . . .
C3 C 0.8351(2) 0.3552(4) 0.2198(2) 0.0205(8) Uani 1 1 d . . . . .
C4 C 0.8610(3) 0.4843(4) 0.1838(2) 0.0311(11) Uani 1 1 d . . . . .
H4A H 0.861070 0.474515 0.128682 0.047 Uiso 1 1 calc R U . . .
H4B H 0.915134 0.507264 0.202475 0.047 Uiso 1 1 calc R U . . .
H4C H 0.823355 0.553470 0.197120 0.047 Uiso 1 1 calc R U . . .
C5 C 0.8952(3) 0.2486(4) 0.1992(2) 0.0310(10) Uani 1 1 d . . . . .
H5A H 0.892012 0.233042 0.144544 0.046 Uiso 1 1 calc R U . . .
H5B H 0.882398 0.167896 0.225951 0.046 Uiso 1 1 calc R U . . .
H5C H 0.949725 0.276689 0.213865 0.046 Uiso 1 1 calc R U . . .
C6 C 0.7533(3) 0.3137(4) 0.1857(2) 0.0288(10) Uani 1 1 d . . . . .
H6A H 0.756450 0.309383 0.130527 0.043 Uiso 1 1 calc R U . . .
H6B H 0.712391 0.377462 0.199351 0.043 Uiso 1 1 calc R U . . .
H6C H 0.738941 0.227730 0.205330 0.043 Uiso 1 1 calc R U . . .
C7 C 0.9216(2) 0.3618(4) 0.3769(2) 0.0176(8) Uani 1 1 d . . . . .
C8 C 0.9803(2) 0.4653(4) 0.3490(3) 0.0286(10) Uani 1 1 d . . . . .
H8A H 0.994043 0.445998 0.296701 0.043 Uiso 1 1 calc R U . . .
H8B H 1.029187 0.464441 0.381139 0.043 Uiso 1 1 calc R U . . .
H8C H 0.955094 0.551520 0.351289 0.043 Uiso 1 1 calc R U . . .
C9 C 0.9085(2) 0.3852(4) 0.4610(2) 0.0258(9) Uani 1 1 d . . . . .
H9A H 0.896287 0.477480 0.469303 0.039 Uiso 1 1 calc R U . . .
H9B H 0.957318 0.361496 0.490099 0.039 Uiso 1 1 calc R U . . .
H9C H 0.863573 0.331554 0.477481 0.039 Uiso 1 1 calc R U . . .
C10 C 0.9582(2) 0.2253(4) 0.3707(3) 0.0282(10) Uani 1 1 d . . . . .
H10A H 0.976732 0.211636 0.319257 0.042 Uiso 1 1 calc R U . . .
H10B H 0.917593 0.159680 0.382270 0.042 Uiso 1 1 calc R U . . .
H10C H 1.003829 0.217202 0.406689 0.042 Uiso 1 1 calc R U . . .
C11 C 0.5791(2) 0.4106(3) 0.3952(2) 0.0168(8) Uani 1 1 d . . . . .
H11 H 0.547397 0.337010 0.407413 0.020 Uiso 1 1 calc R U . . .
C12 C 0.5451(2) 0.5295(3) 0.3968(2) 0.0179(8) Uani 1 1 d . . . . .
H12 H 0.491454 0.543003 0.411822 0.022 Uiso 1 1 calc R U . . .
C13 C 0.5871(2) 0.6865(4) 0.2655(2) 0.0167(8) Uani 1 1 d . . . . .
C14 C 0.6202(2) 0.8152(4) 0.2360(2) 0.0199(8) Uani 1 1 d . . . . .
H14A H 0.621866 0.812121 0.180752 0.030 Uiso 1 1 calc R U . . .
H14B H 0.674574 0.829061 0.257167 0.030 Uiso 1 1 calc R U . . .
H14C H 0.585401 0.887083 0.251270 0.030 Uiso 1 1 calc R U . . .
C15 C 0.5000(2) 0.6684(4) 0.2383(2) 0.0244(9) Uani 1 1 d . . . . .
H15A H 0.497894 0.658153 0.183269 0.037 Uiso 1 1 calc R U . . .
H15B H 0.468568 0.745001 0.252354 0.037 Uiso 1 1 calc R U . . .
H15C H 0.477717 0.590474 0.261957 0.037 Uiso 1 1 calc R U . . .
C16 C 0.6384(2) 0.5741(3) 0.2348(2) 0.0185(8) Uani 1 1 d . . . . .
H16A H 0.638224 0.578337 0.179463 0.028 Uiso 1 1 calc R U . . .
H16B H 0.615856 0.490413 0.250539 0.028 Uiso 1 1 calc R U . . .
H16C H 0.693619 0.582110 0.254840 0.028 Uiso 1 1 calc R U . . .
C17 C 0.5811(2) 0.8032(3) 0.4278(2) 0.0155(8) Uani 1 1 d . . . . .
C18 C 0.4935(2) 0.8423(4) 0.4125(2) 0.0265(9) Uani 1 1 d . . . . .
H18A H 0.486829 0.873057 0.360251 0.040 Uiso 1 1 calc R U . . .
H18B H 0.478963 0.912284 0.447242 0.040 Uiso 1 1 calc R U . . .
H18C H 0.458676 0.766754 0.420165 0.040 Uiso 1 1 calc R U . . .
C19 C 0.6375(3) 0.9187(3) 0.4137(2) 0.0218(9) Uani 1 1 d . . . . .
H19A H 0.693324 0.888513 0.415876 0.033 Uiso 1 1 calc R U . . .
H19B H 0.629933 0.985476 0.452436 0.033 Uiso 1 1 calc R U . . .
H19C H 0.625124 0.955884 0.363640 0.033 Uiso 1 1 calc R U . . .
C20 C 0.5931(2) 0.7607(4) 0.5104(2) 0.0203(9) Uani 1 1 d . . . . .
H20A H 0.562608 0.680602 0.519026 0.030 Uiso 1 1 calc R U . . .
H20B H 0.574090 0.829752 0.543690 0.030 Uiso 1 1 calc R U . . .
H20C H 0.650295 0.744594 0.521166 0.030 Uiso 1 1 calc R U . . .
C21 C 0.7342(2) 0.5031(4) 0.5238(2) 0.0159(8) Uani 1 1 d . . . . .
H21 H 0.702153 0.428899 0.511923 0.019 Uiso 1 1 calc R U . . .
C22 C 0.7509(2) 0.5324(4) 0.5986(2) 0.0224(9) Uani 1 1 d . . . . .
H22 H 0.730898 0.478157 0.637343 0.027 Uiso 1 1 calc R U . . .
C23 C 0.7968(2) 0.6410(4) 0.6173(2) 0.0226(9) Uani 1 1 d . . . . .
H23 H 0.808058 0.663196 0.668628 0.027 Uiso 1 1 calc R U . . .
C24 C 0.8256(2) 0.7159(4) 0.5594(2) 0.0186(8) Uani 1 1 d . . . . .
H24 H 0.857180 0.790873 0.570783 0.022 Uiso 1 1 calc R U . . .
C25 C 0.8088(2) 0.6826(3) 0.4847(2) 0.0129(7) Uani 1 1 d . . . . .
C26 C 0.8353(2) 0.7538(3) 0.4196(2) 0.0127(7) Uani 1 1 d . . . . .
C27 C 0.8830(2) 0.8627(4) 0.4078(2) 0.0205(9) Uani 1 1 d . . . . .
H27 H 0.911605 0.913999 0.444301 0.025 Uiso 1 1 calc R U . . .
C28 C 0.8789(2) 0.8784(4) 0.3306(2) 0.0213(9) Uani 1 1 d . . . . .
H28 H 0.905617 0.945969 0.304498 0.026 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
Os1 N2 2.041(3) . ?
Os1 N3 2.065(3) . ?
Os1 N1 2.087(3) . ?
Os1 P2 2.3129(9) . ?
Os1 P1 2.3937(9) . ?
Os1 C16 2.596(4) . ?
P1 C2 1.795(4) . ?
P1 C7 1.894(4) . ?
P1 C3 1.909(4) . ?
P2 C12 1.779(4) . ?
P2 C17 1.871(4) . ?
P2 C13 1.872(4) . ?
N1 C11 1.354(5) . ?
N1 C1 1.367(4) . ?
N2 C21 1.349(5) . ?
N2 C25 1.371(4) . ?
N3 N4 1.347(4) . ?
N3 C26 1.352(4) . ?
N4 C28 1.358(5) . ?
C1 C2 1.352(5) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C6 1.533(6) . ?
C3 C5 1.535(5) . ?
C3 C4 1.537(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.529(5) . ?
C7 C10 1.532(5) . ?
C7 C8 1.534(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.344(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C15 1.525(5) . ?
C13 C14 1.529(5) . ?
C13 C16 1.543(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.529(5) . ?
C17 C20 1.533(5) . ?
C17 C19 1.537(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.378(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.444(5) . ?
C26 C27 1.390(5) . ?
C27 C28 1.376(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?

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
N2 Os1 N3 77.65(11) . . ?
N2 Os1 N1 93.58(12) . . ?
N3 Os1 N1 171.21(12) . . ?
N2 Os1 P2 93.06(8) . . ?
N3 Os1 P2 99.74(8) . . ?
N1 Os1 P2 81.12(8) . . ?
N2 Os1 P1 98.71(8) . . ?
N3 Os1 P1 99.82(8) . . ?
N1 Os1 P1 80.75(9) . . ?
P2 Os1 P1 158.92(3) . . ?
N2 Os1 C16 156.40(12) . . ?
N3 Os1 C16 104.67(12) . . ?
N1 Os1 C16 83.60(12) . . ?
P2 Os1 C16 63.34(9) . . ?
P1 Os1 C16 103.91(8) . . ?
C2 P1 C7 104.04(17) . . ?
C2 P1 C3 104.85(17) . . ?
C7 P1 C3 108.98(17) . . ?
C2 P1 Os1 99.76(13) . . ?
C7 P1 Os1 121.98(12) . . ?
C3 P1 Os1 114.69(12) . . ?
C12 P2 C17 106.13(17) . . ?
C12 P2 C13 106.64(17) . . ?
C17 P2 C13 112.68(16) . . ?
C12 P2 Os1 101.36(13) . . ?
C17 P2 Os1 131.13(12) . . ?
C13 P2 Os1 96.59(12) . . ?
C11 N1 C1 120.6(3) . . ?
C11 N1 Os1 119.3(2) . . ?
C1 N1 Os1 120.0(2) . . ?
C21 N2 C25 118.3(3) . . ?
C21 N2 Os1 124.4(2) . . ?
C25 N2 Os1 116.9(2) . . ?
N4 N3 C26 110.1(3) . . ?
N4 N3 Os1 133.7(2) . . ?
C26 N3 Os1 116.1(2) . . ?
N3 N4 C28 105.3(3) . . ?
C2 C1 N1 123.2(3) . . ?
C2 C1 H1 118.4 . . ?
N1 C1 H1 118.4 . . ?
C1 C2 P1 115.4(3) . . ?
C1 C2 H2 122.3 . . ?
P1 C2 H2 122.3 . . ?
C6 C3 C5 106.6(3) . . ?
C6 C3 C4 109.4(3) . . ?
C5 C3 C4 108.7(3) . . ?
C6 C3 P1 107.0(3) . . ?
C5 C3 P1 115.6(3) . . ?
C4 C3 P1 109.3(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 C7 C10 106.3(3) . . ?
C9 C7 C8 108.4(3) . . ?
C10 C7 C8 110.5(3) . . ?
C9 C7 P1 107.6(3) . . ?
C10 C7 P1 114.2(3) . . ?
C8 C7 P1 109.6(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 122.9(3) . . ?
C12 C11 H11 118.6 . . ?
N1 C11 H11 118.6 . . ?
C11 C12 P2 114.8(3) . . ?
C11 C12 H12 122.6 . . ?
P2 C12 H12 122.6 . . ?
C15 C13 C14 110.3(3) . . ?
C15 C13 C16 109.2(3) . . ?
C14 C13 C16 108.4(3) . . ?
C15 C13 P2 116.2(3) . . ?
C14 C13 P2 113.6(3) . . ?
C16 C13 P2 98.1(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 Os1 95.2(2) . . ?
C13 C16 H16A 109.5 . . ?
Os1 C16 H16A 144.3 . . ?
C13 C16 H16B 109.5 . . ?
Os1 C16 H16B 84.8 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
Os1 C16 H16C 35.8 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C20 109.9(3) . . ?
C18 C17 C19 110.7(3) . . ?
C20 C17 C19 108.1(3) . . ?
C18 C17 P2 110.8(3) . . ?
C20 C17 P2 106.4(2) . . ?
C19 C17 P2 110.9(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 122.2(4) . . ?
N2 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C23 119.9(4) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 118.2(4) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C23 C24 C25 120.5(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
N2 C25 C24 120.9(3) . . ?
N2 C25 C26 113.8(3) . . ?
C24 C25 C26 125.4(3) . . ?
N3 C26 C27 109.1(3) . . ?
N3 C26 C25 115.2(3) . . ?
C27 C26 C25 135.7(3) . . ?
C28 C27 C26 103.3(3) . . ?
C28 C27 H27 128.3 . . ?
C26 C27 H27 128.3 . . ?
N4 C28 C27 112.2(3) . . ?
N4 C28 H28 123.9 . . ?
C27 C28 H28 123.9 . . ?

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
C26 N3 N4 C28 0.1(4) . . . . ?
Os1 N3 N4 C28 177.2(3) . . . . ?
C11 N1 C1 C2 178.1(4) . . . . ?
Os1 N1 C1 C2 -4.3(5) . . . . ?
N1 C1 C2 P1 -3.6(5) . . . . ?
C7 P1 C2 C1 134.5(3) . . . . ?
C3 P1 C2 C1 -111.1(3) . . . . ?
Os1 P1 C2 C1 7.9(3) . . . . ?
C2 P1 C7 C9 -69.4(3) . . . . ?
C3 P1 C7 C9 179.2(3) . . . . ?
Os1 P1 C7 C9 41.8(3) . . . . ?
C2 P1 C7 C10 48.4(3) . . . . ?
C3 P1 C7 C10 -63.1(3) . . . . ?
Os1 P1 C7 C10 159.6(2) . . . . ?
C2 P1 C7 C8 172.9(3) . . . . ?
C3 P1 C7 C8 61.5(3) . . . . ?
Os1 P1 C7 C8 -75.8(3) . . . . ?
C1 N1 C11 C12 -179.0(4) . . . . ?
Os1 N1 C11 C12 3.4(5) . . . . ?
N1 C11 C12 P2 2.8(5) . . . . ?
C17 P2 C12 C11 -145.6(3) . . . . ?
C13 P2 C12 C11 94.1(3) . . . . ?
Os1 P2 C12 C11 -6.4(3) . . . . ?
C12 P2 C13 C15 36.0(3) . . . . ?
C17 P2 C13 C15 -80.0(3) . . . . ?
Os1 P2 C13 C15 140.0(3) . . . . ?
C12 P2 C13 C14 165.6(3) . . . . ?
C17 P2 C13 C14 49.6(3) . . . . ?
Os1 P2 C13 C14 -90.4(3) . . . . ?
C12 P2 C13 C16 -80.1(3) . . . . ?
C17 P2 C13 C16 163.8(2) . . . . ?
Os1 P2 C13 C16 23.8(2) . . . . ?
C15 C13 C16 Os1 -142.5(3) . . . . ?
C14 C13 C16 Os1 97.3(3) . . . . ?
P2 C13 C16 Os1 -21.04(19) . . . . ?
C12 P2 C17 C18 -61.9(3) . . . . ?
C13 P2 C17 C18 54.4(3) . . . . ?
Os1 P2 C17 C18 176.4(2) . . . . ?
C12 P2 C17 C20 57.5(3) . . . . ?
C13 P2 C17 C20 173.8(2) . . . . ?
Os1 P2 C17 C20 -64.2(3) . . . . ?
C12 P2 C17 C19 174.8(3) . . . . ?
C13 P2 C17 C19 -68.9(3) . . . . ?
Os1 P2 C17 C19 53.1(3) . . . . ?
C25 N2 C21 C22 0.5(5) . . . . ?
Os1 N2 C21 C22 -172.5(3) . . . . ?
N2 C21 C22 C23 0.7(6) . . . . ?
C21 C22 C23 C24 -1.0(6) . . . . ?
C22 C23 C24 C25 0.0(6) . . . . ?
C21 N2 C25 C24 -1.5(5) . . . . ?
Os1 N2 C25 C24 172.1(3) . . . . ?
C21 N2 C25 C26 179.9(3) . . . . ?
Os1 N2 C25 C26 -6.5(4) . . . . ?
C23 C24 C25 N2 1.3(5) . . . . ?
C23 C24 C25 C26 179.7(3) . . . . ?
N4 N3 C26 C27 -0.1(4) . . . . ?
Os1 N3 C26 C27 -177.8(2) . . . . ?
N4 N3 C26 C25 177.8(3) . . . . ?
Os1 N3 C26 C25 0.1(4) . . . . ?
N2 C25 C26 N3 4.1(4) . . . . ?
C24 C25 C26 N3 -174.4(3) . . . . ?
N2 C25 C26 C27 -178.6(4) . . . . ?
C24 C25 C26 C27 2.8(7) . . . . ?
N3 C26 C27 C28 0.2(4) . . . . ?
C25 C26 C27 C28 -177.2(4) . . . . ?
N3 N4 C28 C27 0.1(4) . . . . ?
C26 C27 C28 N4 -0.1(4) . . . . ?

_refine_diff_density_max         1.588
_refine_diff_density_min         -1.685
_refine_diff_density_rms         0.165

####################################################################### 
# 
# 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 2000261'
loop_
_audit_author_name
_audit_author_address
'Crispin Lichtenberg'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2020-05-05 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H46 Cl N4 Os P2'
_chemical_formula_sum            'C28 H46 Cl N4 Os P2'
_chemical_formula_weight         726.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   12.6673(4)
_cell_length_b                   13.6362(4)
_cell_length_c                   17.3873(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3003.38(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    102(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      28.22


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       Needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_F_000             1460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    4.465
_shelx_estimated_absorpt_T_min   0.635
_shelx_estimated_absorpt_T_max   0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6301
_exptl_absorpt_correction_T_max  0.7457
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3.00 1.00 3.00 0.0400
-2.00 0.00 1.00 0.0490
1.00 2.00 1.00 0.0130
-1.00 -2.00 -1.00 0.0470
3.00 1.00 0.00 0.0250
-1.00 2.00 2.00 0.0140
1.00 -2.00 -2.00 0.0380
-3.00 1.00 1.00 0.0430
0.00 1.00 1.00 0.0110
0.00 -1.00 -1.00 0.0300
-2.00 0.00 -1.00 0.0560
-1.00 -1.00 -2.00 0.0490
3.00 -2.00 0.00 0.0290
1.00 1.00 2.00 0.0200
-2.00 1.00 -2.00 0.0470
-1.00 1.00 -3.00 0.0360
0.00 1.00 3.00 0.0110
0.00 -1.00 2.00 0.0190
0.00 1.00 -2.00 0.0230

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      102(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            28147
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.343
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3876
_reflns_number_gt                3220
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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     
'w=1/[σ²(Fo²)+(0.0101P)²+2.8962P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         3876
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0423
_refine_ls_wR_factor_gt          0.0395
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
Os1 Os 0.79148(2) 0.250000 0.62337(2) 0.00633(4) Uani 1 2 d S T P . .
Cl1 Cl 0.68486(7) 0.250000 0.73633(5) 0.01300(19) Uani 1 2 d S T P . .
P1 P 0.82152(5) 0.42512(5) 0.63698(4) 0.00824(13) Uani 1 1 d . . . . .
N1 N 0.9492(2) 0.250000 0.63936(16) 0.0065(6) Uani 1 2 d S T P . .
N2 N 0.6439(2) 0.250000 0.56104(18) 0.0087(6) Uani 1 2 d S T P . .
N3 N 0.8376(2) 0.250000 0.50956(17) 0.0082(6) Uani 1 2 d S T P . .
N4 N 0.9336(2) 0.250000 0.47650(19) 0.0123(7) Uani 1 2 d S T P . .
C1 C 1.00627(19) 0.33626(18) 0.62874(16) 0.0119(5) Uani 1 1 d . . . . .
H1 H 1.080993 0.332205 0.625279 0.014 Uiso 1 1 calc R U . . .
C2 C 0.96107(19) 0.42404(17) 0.62321(16) 0.0116(5) Uani 1 1 d . . . . .
H2 H 1.000242 0.481914 0.612701 0.014 Uiso 1 1 calc R U . . .
C3 C 0.8148(2) 0.48170(19) 0.73754(15) 0.0132(6) Uani 1 1 d . . . . .
C4 C 0.8659(2) 0.4079(2) 0.79343(16) 0.0183(6) Uani 1 1 d . . . . .
H4A H 0.826602 0.346033 0.792075 0.027 Uiso 1 1 calc R U . . .
H4B H 0.864408 0.434691 0.845724 0.027 Uiso 1 1 calc R U . . .
H4C H 0.939243 0.396071 0.778036 0.027 Uiso 1 1 calc R U . . .
C5 C 0.8815(2) 0.57612(19) 0.74544(17) 0.0196(6) Uani 1 1 d . . . . .
H5A H 0.953193 0.563734 0.726642 0.029 Uiso 1 1 calc R U . . .
H5B H 0.884348 0.595771 0.799611 0.029 Uiso 1 1 calc R U . . .
H5C H 0.849185 0.628696 0.715063 0.029 Uiso 1 1 calc R U . . .
C6 C 0.7004(2) 0.5036(2) 0.76046(16) 0.0183(6) Uani 1 1 d . . . . .
H6A H 0.672598 0.556346 0.727967 0.028 Uiso 1 1 calc R U . . .
H6B H 0.698089 0.524035 0.814480 0.028 Uiso 1 1 calc R U . . .
H6C H 0.657441 0.444516 0.753609 0.028 Uiso 1 1 calc R U . . .
C7 C 0.7643(2) 0.51428(19) 0.56490(16) 0.0115(6) Uani 1 1 d . . . . .
C8 C 0.7898(2) 0.62248(18) 0.57929(17) 0.0183(6) Uani 1 1 d . . . . .
H8A H 0.766829 0.661556 0.535032 0.028 Uiso 1 1 calc R U . . .
H8B H 0.866031 0.630308 0.586486 0.028 Uiso 1 1 calc R U . . .
H8C H 0.752717 0.644851 0.625553 0.028 Uiso 1 1 calc R U . . .
C9 C 0.6444(2) 0.5013(2) 0.56054(18) 0.0179(6) Uani 1 1 d . . . . .
H9A H 0.615681 0.544422 0.520610 0.027 Uiso 1 1 calc R U . . .
H9B H 0.612847 0.518127 0.610287 0.027 Uiso 1 1 calc R U . . .
H9C H 0.627830 0.432925 0.547939 0.027 Uiso 1 1 calc R U . . .
C10 C 0.8133(2) 0.4891(2) 0.48695(16) 0.0201(7) Uani 1 1 d . . . . .
H10A H 0.784863 0.533148 0.447515 0.030 Uiso 1 1 calc R U . . .
H10B H 0.796415 0.421112 0.473598 0.030 Uiso 1 1 calc R U . . .
H10C H 0.890131 0.497053 0.489806 0.030 Uiso 1 1 calc R U . . .
C11 C 0.5446(3) 0.250000 0.5899(2) 0.0121(8) Uani 1 2 d S T P . .
H11 H 0.535922 0.250000 0.644130 0.015 Uiso 1 2 calc R U P . .
C12 C 0.4560(3) 0.250000 0.5446(2) 0.0161(8) Uani 1 2 d S T P . .
H12 H 0.387802 0.250000 0.567341 0.019 Uiso 1 2 calc R U P . .
C13 C 0.4667(3) 0.250000 0.4654(3) 0.0180(9) Uani 1 2 d S T P . .
H13 H 0.406247 0.250000 0.433076 0.022 Uiso 1 2 calc R U P . .
C14 C 0.5665(3) 0.250000 0.4343(2) 0.0143(8) Uani 1 2 d S T P . .
H14 H 0.575556 0.250000 0.380088 0.017 Uiso 1 2 calc R U P . .
C15 C 0.6545(3) 0.250000 0.4827(2) 0.0095(8) Uani 1 2 d S T P . .
C16 C 0.7603(3) 0.250000 0.4552(2) 0.0099(7) Uani 1 2 d S T P . .
C17 C 0.8084(3) 0.250000 0.3832(2) 0.0131(7) Uani 1 2 d S T P . .
H17 H 0.775711 0.250000 0.334026 0.016 Uiso 1 2 calc R U P . .
C18 C 0.9149(3) 0.250000 0.4002(2) 0.0151(8) Uani 1 2 d S T P . .
H18 H 0.968911 0.250000 0.362269 0.018 Uiso 1 2 calc R U P . .


_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 N1 2.017(3) . ?
Os1 N3 2.063(3) . ?
Os1 N2 2.161(3) . ?
Os1 Cl1 2.3837(9) . ?
Os1 P1 2.4297(6) . ?
Os1 P1 2.4297(6) 7_565 ?
P1 C2 1.784(3) . ?
P1 C7 1.890(3) . ?
P1 C3 1.913(3) . ?
N1 C1 1.393(3) 7_565 ?
N1 C1 1.393(3) . ?
N2 C11 1.354(5) . ?
N2 C15 1.368(5) . ?
N3 N4 1.344(4) . ?
N3 C16 1.361(5) . ?
N4 C18 1.349(5) . ?
C1 C2 1.330(3) . ?
C3 C6 1.532(4) . ?
C3 C4 1.542(4) . ?
C3 C5 1.546(4) . ?
C7 C10 1.530(4) . ?
C7 C8 1.531(4) . ?
C7 C9 1.532(4) . ?
C11 C12 1.372(5) . ?
C12 C13 1.383(6) . ?
C13 C14 1.374(6) . ?
C14 C15 1.397(5) . ?
C15 C16 1.424(5) . ?
C16 C17 1.392(5) . ?
C17 C18 1.380(5) . ?

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
N1 Os1 N3 81.46(11) . . ?
N1 Os1 N2 157.83(11) . . ?
N3 Os1 N2 76.36(12) . . ?
N1 Os1 Cl1 116.58(8) . . ?
N3 Os1 Cl1 161.95(9) . . ?
N2 Os1 Cl1 85.59(8) . . ?
N1 Os1 P1 80.297(17) . . ?
N3 Os1 P1 92.81(2) . . ?
N2 Os1 P1 100.624(15) . . ?
Cl1 Os1 P1 90.483(16) . . ?
N1 Os1 P1 80.296(16) . 7_565 ?
N3 Os1 P1 92.81(2) . 7_565 ?
N2 Os1 P1 100.625(15) . 7_565 ?
Cl1 Os1 P1 90.483(16) . 7_565 ?
P1 Os1 P1 158.74(3) . 7_565 ?
C2 P1 C7 107.22(12) . . ?
C2 P1 C3 99.79(12) . . ?
C7 P1 C3 109.24(12) . . ?
C2 P1 Os1 97.70(8) . . ?
C7 P1 Os1 120.50(9) . . ?
C3 P1 Os1 118.59(8) . . ?
C1 N1 C1 115.2(3) 7_565 . ?
C1 N1 Os1 119.74(15) 7_565 . ?
C1 N1 Os1 119.74(15) . . ?
C11 N2 C15 117.3(3) . . ?
C11 N2 Os1 128.2(3) . . ?
C15 N2 Os1 114.5(2) . . ?
N4 N3 C16 110.7(3) . . ?
N4 N3 Os1 131.8(2) . . ?
C16 N3 Os1 117.5(2) . . ?
N3 N4 C18 105.2(3) . . ?
C2 C1 N1 123.1(2) . . ?
C1 C2 P1 115.11(19) . . ?
C6 C3 C4 111.1(2) . . ?
C6 C3 C5 109.3(2) . . ?
C4 C3 C5 105.0(2) . . ?
C6 C3 P1 111.01(19) . . ?
C4 C3 P1 107.11(18) . . ?
C5 C3 P1 113.13(19) . . ?
C10 C7 C8 106.0(2) . . ?
C10 C7 C9 109.4(2) . . ?
C8 C7 C9 109.2(2) . . ?
C10 C7 P1 106.72(17) . . ?
C8 C7 P1 115.52(19) . . ?
C9 C7 P1 109.78(19) . . ?
N2 C11 C12 123.2(4) . . ?
C11 C12 C13 119.4(4) . . ?
C14 C13 C12 118.8(4) . . ?
C13 C14 C15 119.8(4) . . ?
N2 C15 C14 121.5(4) . . ?
N2 C15 C16 115.3(3) . . ?
C14 C15 C16 123.3(3) . . ?
N3 C16 C17 108.0(3) . . ?
N3 C16 C15 116.3(3) . . ?
C17 C16 C15 135.6(3) . . ?
C18 C17 C16 103.6(3) . . ?
N4 C18 C17 112.5(3) . . ?

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
C16 N3 N4 C18 0.000(1) . . . . ?
Os1 N3 N4 C18 180.000(1) . . . . ?
C1 N1 C1 C2 167.84(19) 7_565 . . . ?
Os1 N1 C1 C2 13.7(4) . . . . ?
N1 C1 C2 P1 4.1(4) . . . . ?
C7 P1 C2 C1 -140.3(2) . . . . ?
C3 P1 C2 C1 105.9(2) . . . . ?
Os1 P1 C2 C1 -15.0(2) . . . . ?
C2 P1 C7 C10 48.3(2) . . . . ?
C3 P1 C7 C10 155.60(18) . . . . ?
Os1 P1 C7 C10 -61.9(2) . . . . ?
C2 P1 C7 C8 -69.2(2) . . . . ?
C3 P1 C7 C8 38.1(2) . . . . ?
Os1 P1 C7 C8 -179.39(17) . . . . ?
C2 P1 C7 C9 166.84(19) . . . . ?
C3 P1 C7 C9 -85.9(2) . . . . ?
Os1 P1 C7 C9 56.6(2) . . . . ?
C15 N2 C11 C12 0.000(1) . . . . ?
Os1 N2 C11 C12 180.000(1) . . . . ?
N2 C11 C12 C13 0.000(1) . . . . ?
C11 C12 C13 C14 0.000(1) . . . . ?
C12 C13 C14 C15 0.000(1) . . . . ?
C11 N2 C15 C14 0.000(1) . . . . ?
Os1 N2 C15 C14 180.000(1) . . . . ?
C11 N2 C15 C16 180.000(1) . . . . ?
Os1 N2 C15 C16 0.000(1) . . . . ?
C13 C14 C15 N2 0.000(1) . . . . ?
C13 C14 C15 C16 180.000(1) . . . . ?
N4 N3 C16 C17 0.000(1) . . . . ?
Os1 N3 C16 C17 180.000(0) . . . . ?
N4 N3 C16 C15 180.000(1) . . . . ?
Os1 N3 C16 C15 0.000(1) . . . . ?
N2 C15 C16 N3 0.000(1) . . . . ?
C14 C15 C16 N3 180.000(1) . . . . ?
N2 C15 C16 C17 180.000(1) . . . . ?
C14 C15 C16 C17 0.000(1) . . . . ?
N3 C16 C17 C18 0.000(1) . . . . ?
C15 C16 C17 C18 180.000(1) . . . . ?
N3 N4 C18 C17 0.000(1) . . . . ?
C16 C17 C18 N4 0.000(1) . . . . ?

_refine_diff_density_max         0.573
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.134

####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2000263'
loop_
_audit_author_name
_audit_author_address
'Crispin Lichtenberg'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2020-05-05 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;
_audit_creation_method           'CrysAlisPro 1.171.41.48a (Rigaku OD, 2019)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H64 Bi N4 O Os P2, Sb F6'
_chemical_formula_sum            'C46 H64 Bi F6 N4 O Os P2 Sb'
_chemical_formula_weight         1385.88

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'
Sb Sb -0.5866 1.5461 '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'
Bi Bi -4.1077 10.2566 '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'
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'

_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+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
_cell_length_a                   13.2411(4)
_cell_length_b                   15.4304(3)
_cell_length_c                   13.5367(3)
_cell_angle_alpha                90.0
_cell_angle_beta                 115.709(3)
_cell_angle_gamma                90.0
_cell_volume                     2491.97(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    183.00(10)
_cell_measurement_reflns_used    14202
_cell_measurement_theta_min      2.1460
_cell_measurement_theta_max      29.0940

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_F_000             1340
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.129
_exptl_absorpt_coefficient_mu    6.728
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.043
_exptl_absorpt_correction_T_max  0.448
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.48a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      183.00(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            23022
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.1284
_diffrn_reflns_theta_max         29.2047
_diffrn_reflns_theta_full        26.3154
_diffrn_measured_fraction_theta_max 0.8411
_diffrn_measured_fraction_theta_full 0.9940
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5879
_reflns_number_gt                5033
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
In solid the molecule has symmetry close to Cs and is placed over the
crystallographic mirror plane perpendicular to b-direction.
Reasonable results from refinement were only possible if whole molecule
was disordered. The geometry of pseudo-symmetric molecule was restrained
with SAME keyword (restrain on equivalent 1-2 and 1-3 atomic distances).
The atomic displacement parameters of all disordered atoms were restrained
with similarity restrain SIMU, rigid body restrain RIGU and isotropic restrain
ISOR -- see shelx input file for details (vide infra).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+7.9511P] 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         5879
_refine_ls_number_parameters     474
_refine_ls_number_restraints     844
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0831
_refine_ls_wR_factor_gt          0.0797
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.000
_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
Bi1 Bi 0.58228(3) 0.75045(13) 0.69966(2) 0.03602(11) Uani 0.5 1 d D U P A -1
C1_1 C 0.7051(13) 0.6448(12) 0.787(2) 0.041(2) Uani 0.5 1 d D U P A -1
C2_1 C 0.6840(11) 0.5837(9) 0.8518(15) 0.047(2) Uani 0.5 1 d D U P A -1
H2_1 H 0.622154 0.591126 0.868955 0.057 Uiso 0.5 1 calc R U P A -1
C3_1 C 0.7535(11) 0.5118(8) 0.8912(13) 0.051(3) Uani 0.5 1 d D U P A -1
H3_1 H 0.735873 0.467561 0.930012 0.061 Uiso 0.5 1 calc R U P A -1
C4_1 C 0.8486(10) 0.5051(8) 0.8733(12) 0.049(3) Uani 0.5 1 d D U P A -1
H4_1 H 0.898662 0.457922 0.903581 0.059 Uiso 0.5 1 calc R U P A -1
C5_1 C 0.8709(9) 0.5663(8) 0.8121(13) 0.045(2) Uani 0.5 1 d D U P A -1
H5_1 H 0.935836 0.560295 0.799578 0.054 Uiso 0.5 1 calc R U P A -1
C6_1 C 0.8001(10) 0.6375(9) 0.7676(15) 0.041(2) Uani 0.5 1 d D U P A -1
C7_1 C 0.8247(10) 0.6944(7) 0.6942(9) 0.042(2) Uani 0.5 1 d D U P A -1
H7_1 H 0.844196 0.664982 0.643243 0.050 Uiso 0.5 1 calc R U P A -1
C8_1 C 0.8244(10) 0.7814(7) 0.6868(9) 0.040(2) Uani 0.5 1 d D U P A -1
H8_1 H 0.837115 0.802926 0.627417 0.049 Uiso 0.5 1 calc R U P A -1
C9_1 C 0.8077(10) 0.8484(9) 0.7549(14) 0.040(2) Uani 0.5 1 d D U P A -1
C10_1 C 0.8863(9) 0.9154(8) 0.7939(12) 0.045(2) Uani 0.5 1 d D U P A -1
H10_1 H 0.949889 0.914217 0.778703 0.054 Uiso 0.5 1 calc R U P A -1
C11_1 C 0.8736(10) 0.9828(8) 0.8535(12) 0.049(3) Uani 0.5 1 d D U P A -1
H11_1 H 0.927233 1.028268 0.877484 0.059 Uiso 0.5 1 calc R U P A -1
C12_1 C 0.7830(11) 0.9850(8) 0.8791(12) 0.050(3) Uani 0.5 1 d D U P A -1
H12_1 H 0.776804 1.029675 0.924422 0.060 Uiso 0.5 1 calc R U P A -1
C13_1 C 0.7010(12) 0.9209(9) 0.8377(14) 0.047(2) Uani 0.5 1 d D U P A -1
H13_1 H 0.635366 0.924639 0.849259 0.056 Uiso 0.5 1 calc R U P A -1
C14_1 C 0.7153(13) 0.8513(12) 0.7792(19) 0.039(2) Uani 0.5 1 d D U P A -1
N3_2 N 0.4240(4) 0.750000 0.8262(4) 0.0323(10) Uani 1 2 d S TU P . .
N4_2 N 0.5311(5) 0.750000 0.8385(5) 0.0394(12) Uani 1 2 d S TU P A .
C3_2 C 0.6014(6) 0.750000 0.9485(6) 0.0462(14) Uani 1 2 d S TU P . .
H3_2 H 0.680997 0.750000 0.979493 0.055 Uiso 1 2 calc R U P B .
C4_2 C 0.5392(6) 0.750000 1.0058(6) 0.0447(14) Uani 1 2 d S TU P B .
H4_2 H 0.565467 0.750000 1.083195 0.054 Uiso 1 2 calc R U P . .
C5_2 C 0.4282(6) 0.750000 0.9266(5) 0.0364(11) Uani 1 2 d S TU P B .
C6_2 C 0.3223(6) 0.750000 0.9312(6) 0.0371(11) Uani 1 2 d S TU P . .
C7_2 C 0.3082(7) 0.750000 1.0276(6) 0.0455(14) Uani 1 2 d S TU P B .
H7_2 H 0.371825 0.750000 1.096810 0.055 Uiso 1 2 calc R U P . .
C8_2 C 0.2013(7) 0.750000 1.0221(7) 0.0514(15) Uani 1 2 d S TU P . .
H8_2 H 0.190899 0.750000 1.087276 0.062 Uiso 1 2 calc R U P B .
C9_2 C 0.1105(7) 0.750000 0.9211(6) 0.0480(14) Uani 1 2 d S TU P B .
H9_2 H 0.036326 0.750000 0.915284 0.058 Uiso 1 2 calc R U P . .
C10_2 C 0.1290(6) 0.750000 0.8280(6) 0.0414(13) Uani 1 2 d S TU P . .
H10_2 H 0.065597 0.750000 0.758643 0.050 Uiso 1 2 calc R U P B .
N2_2 N 0.2297(5) 0.750000 0.8296(5) 0.0343(11) Uani 1 2 d S TU P B .
Os1 Os 0.26331(3) 0.7580(3) 0.69611(3) 0.0294(5) Uani 0.5 1 d D U P B -1
P1_3 P 0.2409(5) 0.9106(3) 0.6750(6) 0.0420(12) Uani 0.5 1 d D U P B -1
C2_3 C 0.0921(8) 0.9158(7) 0.6000(10) 0.042(2) Uani 0.5 1 d D U P B -1
H2_3 H 0.052891 0.969326 0.586880 0.050 Uiso 0.5 1 calc R U P B -1
C3_3 C 0.0388(7) 0.8409(7) 0.5632(9) 0.036(2) Uani 0.5 1 d D U P B -1
H3_3 H -0.039639 0.841640 0.517916 0.044 Uiso 0.5 1 calc R U P B -1
N1_3 N 0.0931(6) 0.7636(4) 0.5886(6) 0.0338(16) Uani 0.5 1 d D U P B -1
C5_3 C 0.0333(7) 0.6898(8) 0.5496(10) 0.038(2) Uani 0.5 1 d D U P B -1
H5_3 H -0.045093 0.693846 0.504901 0.046 Uiso 0.5 1 calc R U P B -1
C6_3 C 0.0812(8) 0.6118(7) 0.5723(10) 0.048(2) Uani 0.5 1 d D U P B -1
H6_3 H 0.038292 0.560382 0.546783 0.058 Uiso 0.5 1 calc R U P B -1
P7_3 P 0.2295(6) 0.6081(4) 0.6525(6) 0.0471(14) Uani 0.5 1 d D U P B -1
C1_4 C 0.2858(11) 0.9262(7) 0.5691(8) 0.046(2) Uani 0.5 1 d D U P B -1
C2_4 C 0.4092(11) 0.9529(10) 0.6191(17) 0.053(4) Uani 0.5 1 d D U P B -1
H2A_4 H 0.416770 1.012266 0.647194 0.079 Uiso 0.5 1 calc R U P B -1
H2B_4 H 0.452997 0.913493 0.679314 0.079 Uiso 0.5 1 calc R U P B -1
H2C_4 H 0.436985 0.950117 0.562818 0.079 Uiso 0.5 1 calc R U P B -1
C3_4 C 0.2188(13) 0.9868(7) 0.4732(12) 0.057(3) Uani 0.5 1 d D U P B -1
H3A_4 H 0.139540 0.970062 0.440740 0.085 Uiso 0.5 1 calc R U P B -1
H3B_4 H 0.226482 1.046582 0.499925 0.085 Uiso 0.5 1 calc R U P B -1
H3C_4 H 0.247455 0.982472 0.417751 0.085 Uiso 0.5 1 calc R U P B -1
C4_4 C 0.2752(9) 0.8334(6) 0.5256(9) 0.050(2) Uani 0.5 1 d D U P B -1
H4A_4 H 0.196291 0.815710 0.493371 0.075 Uiso 0.5 1 calc R U P B -1
H4B_4 H 0.303224 0.830843 0.469485 0.075 Uiso 0.5 1 calc R U P B -1
H4C_4 H 0.319236 0.794219 0.585981 0.075 Uiso 0.5 1 calc R U P B -1
C1_5 C 0.2808(8) 0.9913(7) 0.7882(9) 0.047(2) Uani 0.5 1 d D U P B -1
C2_5 C 0.4045(9) 0.9848(12) 0.8696(13) 0.063(4) Uani 0.5 1 d D U P B -1
H2A_5 H 0.421090 0.925612 0.898487 0.095 Uiso 0.5 1 calc R U P B -1
H2B_5 H 0.451378 0.999147 0.832360 0.095 Uiso 0.5 1 calc R U P B -1
H2C_5 H 0.420263 1.025441 0.930180 0.095 Uiso 0.5 1 calc R U P B -1
C3_5 C 0.2088(10) 0.9715(10) 0.8486(10) 0.056(3) Uani 0.5 1 d D U P B -1
H3A_5 H 0.129299 0.975489 0.797213 0.083 Uiso 0.5 1 calc R U P B -1
H3B_5 H 0.225389 0.912836 0.879266 0.083 Uiso 0.5 1 calc R U P B -1
H3C_5 H 0.225648 1.013453 0.908047 0.083 Uiso 0.5 1 calc R U P B -1
C4_5 C 0.2559(11) 1.0840(8) 0.7437(11) 0.053(3) Uani 0.5 1 d D U P B -1
H4A_5 H 0.176743 1.088714 0.691421 0.079 Uiso 0.5 1 calc R U P B -1
H4B_5 H 0.271918 1.124467 0.804467 0.079 Uiso 0.5 1 calc R U P B -1
H4C_5 H 0.303033 1.098173 0.706647 0.079 Uiso 0.5 1 calc R U P B -1
C1_6 C 0.2978(12) 0.5580(8) 0.5581(9) 0.062(3) Uani 0.5 1 d D U P B -1
C2_6 C 0.2350(14) 0.4770(8) 0.4969(14) 0.069(4) Uani 0.5 1 d D U P B -1
H2A_6 H 0.155369 0.490660 0.454752 0.103 Uiso 0.5 1 calc R U P B -1
H2B_6 H 0.266108 0.457376 0.446864 0.103 Uiso 0.5 1 calc R U P B -1
H2C_6 H 0.243390 0.430956 0.549779 0.103 Uiso 0.5 1 calc R U P B -1
C3_6 C 0.4220(14) 0.5357(13) 0.623(2) 0.072(5) Uani 0.5 1 d D U P B -1
H3A_6 H 0.462896 0.587211 0.662904 0.109 Uiso 0.5 1 calc R U P B -1
H3B_6 H 0.429962 0.489531 0.676061 0.109 Uiso 0.5 1 calc R U P B -1
H3C_6 H 0.452679 0.515951 0.573146 0.109 Uiso 0.5 1 calc R U P B -1
C4_6 C 0.2864(11) 0.6285(7) 0.4743(10) 0.065(3) Uani 0.5 1 d D U P B -1
H4A_6 H 0.326422 0.680670 0.512760 0.098 Uiso 0.5 1 calc R U P B -1
H4B_6 H 0.318625 0.607735 0.425683 0.098 Uiso 0.5 1 calc R U P B -1
H4C_6 H 0.207009 0.642209 0.430812 0.098 Uiso 0.5 1 calc R U P B -1
C1_7 C 0.2517(8) 0.5170(8) 0.7560(9) 0.051(2) Uani 0.5 1 d D U P B -1
C2_7 C 0.3726(9) 0.5169(12) 0.8452(12) 0.061(4) Uani 0.5 1 d D U P B -1
H2A_7 H 0.390947 0.574223 0.879703 0.091 Uiso 0.5 1 calc R U P B -1
H2B_7 H 0.380544 0.473246 0.900653 0.091 Uiso 0.5 1 calc R U P B -1
H2C_7 H 0.423669 0.503243 0.812358 0.091 Uiso 0.5 1 calc R U P B -1
C3_7 C 0.2241(11) 0.4272(8) 0.7027(10) 0.048(3) Uani 0.5 1 d D U P B -1
H3A_7 H 0.146846 0.426670 0.645460 0.073 Uiso 0.5 1 calc R U P B -1
H3B_7 H 0.275544 0.413681 0.670205 0.073 Uiso 0.5 1 calc R U P B -1
H3C_7 H 0.232418 0.383683 0.758501 0.073 Uiso 0.5 1 calc R U P B -1
C4_7 C 0.1729(10) 0.5355(12) 0.8095(11) 0.063(4) Uani 0.5 1 d D U P B -1
H4A_7 H 0.095191 0.535764 0.753092 0.095 Uiso 0.5 1 calc R U P B -1
H4B_7 H 0.182140 0.490464 0.863728 0.095 Uiso 0.5 1 calc R U P B -1
H4C_7 H 0.191102 0.592163 0.845734 0.095 Uiso 0.5 1 calc R U P B -1
Sb1_8 Sb 0.53657(5) 0.750000 0.37123(5) 0.05287(15) Uani 1 2 d S T P . .
F2_8 F 0.6907(5) 0.750000 0.4077(5) 0.0750(16) Uani 1 2 d S T P . .
F3_8 F 0.3840(5) 0.750000 0.3335(6) 0.0886(19) Uani 1 2 d S T P . .
F4_8 F 0.5128(4) 0.6646(3) 0.2648(3) 0.0699(10) Uani 1 1 d . . . . .
F5_8 F 0.5610(4) 0.6659(3) 0.4788(3) 0.0770(12) Uani 1 1 d . . . . .
O1_9 O 0.0257(11) 0.6954(8) 1.1193(10) 0.100(3) Uiso 0.5 1 d D U P C -1
C2_9 C -0.0797(13) 0.7169(10) 1.0716(13) 0.083(4) Uiso 0.5 1 d D U P C -1
H2A_9 H -0.126634 0.665531 1.066146 0.100 Uiso 0.5 1 calc R U P C -1
H2AB_9 H -0.099014 0.737871 0.996400 0.100 Uiso 0.5 1 calc R U P C -1
C3_9 C -0.1044(16) 0.7895(11) 1.1384(16) 0.103(4) Uiso 0.5 1 d D U P C -1
H3A_9 H -0.112748 0.846761 1.102633 0.124 Uiso 0.5 1 calc R U P C -1
H3AB_9 H -0.172919 0.776576 1.147862 0.124 Uiso 0.5 1 calc R U P C -1
C4_9 C -0.0036(17) 0.7865(11) 1.2439(15) 0.104(4) Uiso 0.5 1 d D U P C -1
H4A_9 H -0.023078 0.772940 1.304992 0.124 Uiso 0.5 1 calc R U P C -1
H4AB_9 H 0.037635 0.842158 1.259255 0.124 Uiso 0.5 1 calc R U P C -1
C5_9 C 0.0662(16) 0.7123(11) 1.2261(14) 0.098(4) Uiso 0.5 1 d D U P C -1
H5A_9 H 0.145828 0.729817 1.255034 0.118 Uiso 0.5 1 calc R U P C -1
H5AB_9 H 0.061738 0.659684 1.265957 0.118 Uiso 0.5 1 calc R U P C -1


_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
Bi1 C1_1 2.244(6) . ?
Bi1 C14_1 2.245(6) . ?
Bi1 N4_2 2.258(6) . ?
C1_1 C2_1 1.395(9) . ?
C1_1 C6_1 1.398(9) . ?
C2_1 C3_1 1.391(10) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.386(12) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.370(12) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.400(9) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.465(10) . ?
C7_1 C8_1 1.345(15) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.465(10) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.398(9) . ?
C9_1 C14_1 1.399(9) . ?
C10_1 C11_1 1.371(12) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.386(12) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.393(10) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.394(9) . ?
C13_1 H13_1 0.9500 . ?
N3_2 C5_2 1.336(8) . ?
N3_2 N4_2 1.353(8) . ?
N3_2 Os1 2.096(5) . ?
N4_2 C3_2 1.372(9) . ?
C3_2 C4_2 1.355(11) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.393(10) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.430(10) . ?
C6_2 N2_2 1.390(9) . ?
C6_2 C7_2 1.397(10) . ?
C7_2 C8_2 1.385(11) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.375(11) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.385(10) . ?
C9_2 H9_2 0.9500 . ?
C10_2 N2_2 1.324(9) . ?
C10_2 H10_2 0.9500 . ?
N2_2 Os1 2.044(6) . ?
Os1 N1_3 2.088(7) . ?
Os1 P1_3 2.376(3) . ?
Os1 P7_3 2.381(4) . ?
P1_3 C2_3 1.784(8) . ?
P1_3 C1_4 1.790(16) . ?
P1_3 C1_5 1.865(12) . ?
C2_3 C3_3 1.334(12) . ?
C2_3 H2_3 0.9500 . ?
C3_3 N1_3 1.358(9) . ?
C3_3 H3_3 0.9500 . ?
N1_3 C5_3 1.356(9) . ?
C5_3 C6_3 1.333(12) . ?
C5_3 H5_3 0.9500 . ?
C6_3 P7_3 1.785(8) . ?
C6_3 H6_3 0.9500 . ?
P7_3 C1_7 1.914(13) . ?
P7_3 C1_6 2.014(16) . ?
C1_4 C2_4 1.530(5) . ?
C1_4 C4_4 1.531(5) . ?
C1_4 C3_4 1.532(5) . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
C1_5 C2_5 1.531(5) . ?
C1_5 C4_5 1.531(5) . ?
C1_5 C3_5 1.532(5) . ?
C2_5 H2A_5 0.9800 . ?
C2_5 H2B_5 0.9800 . ?
C2_5 H2C_5 0.9800 . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
C1_6 C2_6 1.531(5) . ?
C1_6 C3_6 1.531(5) . ?
C1_6 C4_6 1.531(5) . ?
C2_6 H2A_6 0.9800 . ?
C2_6 H2B_6 0.9800 . ?
C2_6 H2C_6 0.9800 . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
C4_6 H4A_6 0.9800 . ?
C4_6 H4B_6 0.9800 . ?
C4_6 H4C_6 0.9800 . ?
C1_7 C2_7 1.531(5) . ?
C1_7 C3_7 1.532(5) . ?
C1_7 C4_7 1.533(5) . ?
C2_7 H2A_7 0.9800 . ?
C2_7 H2B_7 0.9800 . ?
C2_7 H2C_7 0.9800 . ?
C3_7 H3A_7 0.9800 . ?
C3_7 H3B_7 0.9800 . ?
C3_7 H3C_7 0.9800 . ?
C4_7 H4A_7 0.9800 . ?
C4_7 H4B_7 0.9800 . ?
C4_7 H4C_7 0.9800 . ?
Sb1_8 F3_8 1.857(6) . ?
Sb1_8 F5_8 1.870(4) . ?
Sb1_8 F5_8 1.870(4) 4_575 ?
Sb1_8 F4_8 1.875(4) . ?
Sb1_8 F4_8 1.875(4) 4_575 ?
Sb1_8 F2_8 1.880(6) . ?
O1_9 C2_9 1.302(15) . ?
O1_9 C5_9 1.332(16) . ?
C2_9 C3_9 1.561(17) . ?
C2_9 H2A_9 0.9900 . ?
C2_9 H2AB_9 0.9900 . ?
C3_9 C4_9 1.47(3) . ?
C3_9 H3A_9 0.9900 . ?
C3_9 H3AB_9 0.9900 . ?
C4_9 C5_9 1.554(18) . ?
C4_9 H4A_9 0.9900 . ?
C4_9 H4AB_9 0.9900 . ?
C5_9 H5A_9 0.9900 . ?
C5_9 H5AB_9 0.9900 . ?

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_1 Bi1 C14_1 90.7(3) . . ?
C1_1 Bi1 N4_2 88.2(5) . . ?
C14_1 Bi1 N4_2 93.4(4) . . ?
C2_1 C1_1 C6_1 120.4(7) . . ?
C2_1 C1_1 Bi1 121.7(5) . . ?
C6_1 C1_1 Bi1 117.6(5) . . ?
C3_1 C2_1 C1_1 120.0(9) . . ?
C3_1 C2_1 H2_1 120.0 . . ?
C1_1 C2_1 H2_1 120.0 . . ?
C4_1 C3_1 C2_1 119.5(9) . . ?
C4_1 C3_1 H3_1 120.3 . . ?
C2_1 C3_1 H3_1 120.3 . . ?
C5_1 C4_1 C3_1 120.4(8) . . ?
C5_1 C4_1 H4_1 119.8 . . ?
C3_1 C4_1 H4_1 119.8 . . ?
C4_1 C5_1 C6_1 121.4(8) . . ?
C4_1 C5_1 H5_1 119.3 . . ?
C6_1 C5_1 H5_1 119.3 . . ?
C1_1 C6_1 C5_1 118.1(8) . . ?
C1_1 C6_1 C7_1 124.3(7) . . ?
C5_1 C6_1 C7_1 117.2(7) . . ?
C8_1 C7_1 C6_1 130.8(6) . . ?
C8_1 C7_1 H7_1 114.6 . . ?
C6_1 C7_1 H7_1 114.6 . . ?
C7_1 C8_1 C9_1 130.8(6) . . ?
C7_1 C8_1 H8_1 114.6 . . ?
C9_1 C8_1 H8_1 114.6 . . ?
C10_1 C9_1 C14_1 118.1(8) . . ?
C10_1 C9_1 C8_1 118.0(7) . . ?
C14_1 C9_1 C8_1 123.9(6) . . ?
C11_1 C10_1 C9_1 121.5(8) . . ?
C11_1 C10_1 H10_1 119.3 . . ?
C9_1 C10_1 H10_1 119.3 . . ?
C10_1 C11_1 C12_1 120.4(8) . . ?
C10_1 C11_1 H11_1 119.8 . . ?
C12_1 C11_1 H11_1 119.8 . . ?
C11_1 C12_1 C13_1 119.3(9) . . ?
C11_1 C12_1 H12_1 120.3 . . ?
C13_1 C12_1 H12_1 120.3 . . ?
C12_1 C13_1 C14_1 120.1(8) . . ?
C12_1 C13_1 H13_1 120.0 . . ?
C14_1 C13_1 H13_1 120.0 . . ?
C13_1 C14_1 C9_1 120.4(7) . . ?
C13_1 C14_1 Bi1 122.3(6) . . ?
C9_1 C14_1 Bi1 116.7(5) . . ?
C5_2 N3_2 N4_2 107.2(5) . . ?
C5_2 N3_2 Os1 115.7(4) . . ?
N4_2 N3_2 Os1 137.0(4) . . ?
N3_2 N4_2 C3_2 108.4(6) . . ?
N3_2 N4_2 Bi1 125.0(4) . . ?
C3_2 N4_2 Bi1 126.6(5) . . ?
C4_2 C3_2 N4_2 109.0(6) . . ?
C4_2 C3_2 H3_2 125.5 . . ?
N4_2 C3_2 H3_2 125.5 . . ?
C3_2 C4_2 C5_2 105.0(7) . . ?
C3_2 C4_2 H4_2 127.5 . . ?
C5_2 C4_2 H4_2 127.5 . . ?
N3_2 C5_2 C4_2 110.4(6) . . ?
N3_2 C5_2 C6_2 115.8(6) . . ?
C4_2 C5_2 C6_2 133.9(7) . . ?
N2_2 C6_2 C7_2 120.4(6) . . ?
N2_2 C6_2 C5_2 114.7(6) . . ?
C7_2 C6_2 C5_2 124.9(7) . . ?
C8_2 C7_2 C6_2 119.9(7) . . ?
C8_2 C7_2 H7_2 120.1 . . ?
C6_2 C7_2 H7_2 120.1 . . ?
C9_2 C8_2 C7_2 119.1(7) . . ?
C9_2 C8_2 H8_2 120.4 . . ?
C7_2 C8_2 H8_2 120.4 . . ?
C8_2 C9_2 C10_2 118.7(7) . . ?
C8_2 C9_2 H9_2 120.6 . . ?
C10_2 C9_2 H9_2 120.6 . . ?
N2_2 C10_2 C9_2 124.1(7) . . ?
N2_2 C10_2 H10_2 118.0 . . ?
C9_2 C10_2 H10_2 118.0 . . ?
C10_2 N2_2 C6_2 117.8(6) . . ?
C10_2 N2_2 Os1 126.1(5) . . ?
C6_2 N2_2 Os1 116.0(4) . . ?
N2_2 Os1 N1_3 92.1(2) . . ?
N2_2 Os1 N3_2 77.6(2) . . ?
N1_3 Os1 N3_2 169.6(2) . . ?
N2_2 Os1 P1_3 95.9(3) . . ?
N1_3 Os1 P1_3 80.44(14) . . ?
N3_2 Os1 P1_3 100.8(2) . . ?
N2_2 Os1 P7_3 94.1(3) . . ?
N1_3 Os1 P7_3 80.65(14) . . ?
N3_2 Os1 P7_3 99.5(2) . . ?
P1_3 Os1 P7_3 158.90(13) . . ?
C2_3 P1_3 C1_4 101.9(6) . . ?
C2_3 P1_3 C1_5 106.7(6) . . ?
C1_4 P1_3 C1_5 119.6(6) . . ?
C2_3 P1_3 Os1 99.4(3) . . ?
C1_4 P1_3 Os1 99.3(4) . . ?
C1_5 P1_3 Os1 126.0(5) . . ?
C3_3 C2_3 P1_3 116.6(6) . . ?
C3_3 C2_3 H2_3 121.7 . . ?
P1_3 C2_3 H2_3 121.7 . . ?
C2_3 C3_3 N1_3 122.0(7) . . ?
C2_3 C3_3 H3_3 119.0 . . ?
N1_3 C3_3 H3_3 119.0 . . ?
C5_3 N1_3 C3_3 118.9(9) . . ?
C5_3 N1_3 Os1 120.5(5) . . ?
C3_3 N1_3 Os1 120.4(5) . . ?
C6_3 C5_3 N1_3 121.9(7) . . ?
C6_3 C5_3 H5_3 119.0 . . ?
N1_3 C5_3 H5_3 119.0 . . ?
C5_3 C6_3 P7_3 117.2(6) . . ?
C5_3 C6_3 H6_3 121.4 . . ?
P7_3 C6_3 H6_3 121.4 . . ?
C6_3 P7_3 C1_7 104.4(6) . . ?
C6_3 P7_3 C1_6 107.7(7) . . ?
C1_7 P7_3 C1_6 102.3(5) . . ?
C6_3 P7_3 Os1 99.1(4) . . ?
C1_7 P7_3 Os1 125.4(5) . . ?
C1_6 P7_3 Os1 116.2(5) . . ?
C2_4 C1_4 C4_4 108.9(5) . . ?
C2_4 C1_4 C3_4 109.0(5) . . ?
C4_4 C1_4 C3_4 108.8(5) . . ?
C2_4 C1_4 P1_3 110.1(11) . . ?
C4_4 C1_4 P1_3 100.1(8) . . ?
C3_4 C1_4 P1_3 119.2(10) . . ?
C1_4 C2_4 H2A_4 109.5 . . ?
C1_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
C1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
C1_4 C3_4 H3A_4 109.5 . . ?
C1_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
C1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
C1_4 C4_4 H4A_4 109.5 . . ?
C1_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
C1_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
C2_5 C1_5 C4_5 109.0(5) . . ?
C2_5 C1_5 C3_5 108.7(5) . . ?
C4_5 C1_5 C3_5 108.6(5) . . ?
C2_5 C1_5 P1_3 112.4(8) . . ?
C4_5 C1_5 P1_3 111.4(7) . . ?
C3_5 C1_5 P1_3 106.6(8) . . ?
C1_5 C2_5 H2A_5 109.5 . . ?
C1_5 C2_5 H2B_5 109.5 . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
C1_5 C2_5 H2C_5 109.5 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?
C1_5 C3_5 H3A_5 109.5 . . ?
C1_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
C1_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C1_5 C4_5 H4A_5 109.5 . . ?
C1_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
C1_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C2_6 C1_6 C3_6 108.9(5) . . ?
C2_6 C1_6 C4_6 108.9(5) . . ?
C3_6 C1_6 C4_6 108.9(5) . . ?
C2_6 C1_6 P7_3 111.7(10) . . ?
C3_6 C1_6 P7_3 112.7(13) . . ?
C4_6 C1_6 P7_3 105.7(8) . . ?
C1_6 C2_6 H2A_6 109.5 . . ?
C1_6 C2_6 H2B_6 109.5 . . ?
H2A_6 C2_6 H2B_6 109.5 . . ?
C1_6 C2_6 H2C_6 109.5 . . ?
H2A_6 C2_6 H2C_6 109.5 . . ?
H2B_6 C2_6 H2C_6 109.5 . . ?
C1_6 C3_6 H3A_6 109.5 . . ?
C1_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
C1_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C1_6 C4_6 H4A_6 109.5 . . ?
C1_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
C1_6 C4_6 H4C_6 109.5 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?
C2_7 C1_7 C3_7 108.9(5) . . ?
C2_7 C1_7 C4_7 108.7(5) . . ?
C3_7 C1_7 C4_7 108.6(5) . . ?
C2_7 C1_7 P7_3 110.8(8) . . ?
C3_7 C1_7 P7_3 113.0(8) . . ?
C4_7 C1_7 P7_3 106.8(9) . . ?
C1_7 C2_7 H2A_7 109.5 . . ?
C1_7 C2_7 H2B_7 109.5 . . ?
H2A_7 C2_7 H2B_7 109.5 . . ?
C1_7 C2_7 H2C_7 109.5 . . ?
H2A_7 C2_7 H2C_7 109.5 . . ?
H2B_7 C2_7 H2C_7 109.5 . . ?
C1_7 C3_7 H3A_7 109.5 . . ?
C1_7 C3_7 H3B_7 109.5 . . ?
H3A_7 C3_7 H3B_7 109.5 . . ?
C1_7 C3_7 H3C_7 109.5 . . ?
H3A_7 C3_7 H3C_7 109.5 . . ?
H3B_7 C3_7 H3C_7 109.5 . . ?
C1_7 C4_7 H4A_7 109.5 . . ?
C1_7 C4_7 H4B_7 109.5 . . ?
H4A_7 C4_7 H4B_7 109.5 . . ?
C1_7 C4_7 H4C_7 109.5 . . ?
H4A_7 C4_7 H4C_7 109.5 . . ?
H4B_7 C4_7 H4C_7 109.5 . . ?
F3_8 Sb1_8 F5_8 90.8(2) . . ?
F3_8 Sb1_8 F5_8 90.8(2) . 4_575 ?
F5_8 Sb1_8 F5_8 87.8(3) . 4_575 ?
F3_8 Sb1_8 F4_8 89.4(2) . . ?
F5_8 Sb1_8 F4_8 91.46(18) . . ?
F5_8 Sb1_8 F4_8 179.27(19) 4_575 . ?
F3_8 Sb1_8 F4_8 89.4(2) . 4_575 ?
F5_8 Sb1_8 F4_8 179.27(19) . 4_575 ?
F5_8 Sb1_8 F4_8 91.45(18) 4_575 4_575 ?
F4_8 Sb1_8 F4_8 89.2(2) . 4_575 ?
F3_8 Sb1_8 F2_8 179.3(3) . . ?
F5_8 Sb1_8 F2_8 89.66(19) . . ?
F5_8 Sb1_8 F2_8 89.66(19) 4_575 . ?
F4_8 Sb1_8 F2_8 90.16(18) . . ?
F4_8 Sb1_8 F2_8 90.15(18) 4_575 . ?
C2_9 O1_9 C5_9 109.2(15) . . ?
O1_9 C2_9 C3_9 110.2(14) . . ?
O1_9 C2_9 H2A_9 109.6 . . ?
C3_9 C2_9 H2A_9 109.6 . . ?
O1_9 C2_9 H2AB_9 109.6 . . ?
C3_9 C2_9 H2AB_9 109.6 . . ?
H2A_9 C2_9 H2AB_9 108.1 . . ?
C4_9 C3_9 C2_9 102.1(11) . . ?
C4_9 C3_9 H3A_9 111.4 . . ?
C2_9 C3_9 H3A_9 111.4 . . ?
C4_9 C3_9 H3AB_9 111.4 . . ?
C2_9 C3_9 H3AB_9 111.4 . . ?
H3A_9 C3_9 H3AB_9 109.2 . . ?
C3_9 C4_9 C5_9 102.9(12) . . ?
C3_9 C4_9 H4A_9 111.2 . . ?
C5_9 C4_9 H4A_9 111.2 . . ?
C3_9 C4_9 H4AB_9 111.2 . . ?
C5_9 C4_9 H4AB_9 111.2 . . ?
H4A_9 C4_9 H4AB_9 109.1 . . ?
O1_9 C5_9 C4_9 109.0(14) . . ?
O1_9 C5_9 H5A_9 109.9 . . ?
C4_9 C5_9 H5A_9 109.9 . . ?
O1_9 C5_9 H5AB_9 109.9 . . ?
C4_9 C5_9 H5AB_9 109.9 . . ?
H5A_9 C5_9 H5AB_9 108.3 . . ?

_refine_diff_density_max         1.681
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.117

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2000262'
loop_
_audit_author_name
_audit_author_address
'Crispin Lichtenberg'
;Julius Maximilians University Wuerzburg
Germany
;
_audit_update_record             
;
2020-05-05 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H63 Bi F3 N5 O4 Os P2 S'
_chemical_formula_sum            'C45 H63 Bi F3 N5 O4 Os P2 S'
_chemical_formula_weight         1288.18

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6934(5)
_cell_length_b                   18.0522(6)
_cell_length_c                   22.1871(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.4760(10)
_cell_angle_gamma                90
_cell_volume                     4922.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9749
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      26.71


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_F_000             2528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.511
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    6.313
_shelx_estimated_absorpt_T_min   0.141
_shelx_estimated_absorpt_T_max   0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5302
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 1.00 0.0480
1.00 0.00 -1.00 0.0360
-1.00 -1.00 1.00 0.0620
0.00 -1.00 0.00 0.0420
0.00 1.00 0.00 0.2520
0.00 1.00 -1.00 0.1810
0.00 -1.00 1.00 0.0740
0.00 0.00 -1.00 0.0480
0.00 0.00 1.00 0.0970
-1.00 -1.00 -1.00 0.0420
1.00 1.00 1.00 0.1290
1.00 -1.00 -1.00 0.0350
1.00 -1.00 0.00 0.0230
1.00 0.00 0.00 0.0400
-1.00 0.00 0.00 0.0620

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            87459
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.005
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10426
_reflns_number_gt                9266
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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. The displacement parameters of atoms C34 
and C30 of the residues 6 and 16 as well as 5 and 15 were constrained to the same value with 
EADP keyword. The coordinates of same atoms were constrained to the same value.
The atomic displacement parameters of atoms C30_5 > C33_15, C34_6 > C37_16 and O1_7 > C41_17
were restraint with RIGU keyword in ShelXL input ('enhanced rigid bond' restraint for all bonds 
in the connectivity list. Standard values of 0.004 for both parameters s1 and s2 were used).
The displacement parameters of atoms C30_5 > C33_15, C34_6 > C37_16 and O1_7 > C41_17
were restrained to the same value with similarity restraint SIMU.
The 1-2 and 1-3 distances in residue 3 and 4 were restrained to the same 
values with SAME.
The Uii displacement parameters of atoms C30_5 > C33_15, C34_6 > C37_16 and O1_7 > C41_17
were restrained with ISOR keyword to approximate isotropic behavior.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0238P)²+9.3747P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         10426
_refine_ls_number_parameters     659
_refine_ls_number_restraints     656
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0535
_refine_ls_wR_factor_gt          0.0518
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.038
_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
C1 C 0.1677(3) 0.69657(18) 0.19714(16) 0.0168(7) Uani 1 1 d . . . . .
Os1 Os 0.59761(2) 0.59420(2) 0.26964(2) 0.01106(4) Uani 1 1 d . . . . .
Bi1 Bi 0.26819(2) 0.63907(2) 0.27940(2) 0.01524(4) Uani 1 1 d . . . . .
P1 P 0.62309(7) 0.55199(4) 0.37489(4) 0.01430(17) Uani 1 1 d . . . . .
N5 N 0.1364(2) 0.81014(15) 0.25328(13) 0.0169(6) Uani 1 1 d . . . . .
H1 H 0.123682 0.857701 0.246389 0.020 Uiso 1 1 calc R U . . .
C2 C 0.1464(3) 0.6586(2) 0.14055(18) 0.0256(8) Uani 1 1 d . . . . .
H2 H 0.174777 0.610078 0.139327 0.031 Uiso 1 1 calc R U . . .
N4 N 0.4195(2) 0.71252(14) 0.27566(13) 0.0148(6) Uani 1 1 d . . . . .
P2 P 0.54085(7) 0.59329(4) 0.16123(4) 0.01505(17) Uani 1 1 d . . . . .
C3 C 0.0849(3) 0.6900(2) 0.08622(18) 0.0327(10) Uani 1 1 d . . . . .
H3 H 0.071774 0.663740 0.047960 0.039 Uiso 1 1 calc R U . . .
N3 N 0.5229(2) 0.69199(14) 0.27725(12) 0.0129(5) Uani 1 1 d . . . . .
C4 C 0.0425(3) 0.7609(2) 0.08861(19) 0.0317(9) Uani 1 1 d . . . . .
H4 H 0.000486 0.783374 0.051644 0.038 Uiso 1 1 calc R U . . .
N2 N 0.7260(2) 0.67044(14) 0.28059(12) 0.0139(6) Uani 1 1 d . . . . .
C5 C 0.0611(3) 0.7985(2) 0.14407(17) 0.0249(8) Uani 1 1 d . . . . .
H5 H 0.031443 0.846648 0.145065 0.030 Uiso 1 1 calc R U . . .
N1 N 0.4616(2) 0.52606(14) 0.25860(13) 0.0138(6) Uani 1 1 d . . . . .
C6 C 0.1235(3) 0.76677(18) 0.19944(16) 0.0163(7) Uani 1 1 d . . . . .
C7 C 0.1663(3) 0.79000(18) 0.31611(16) 0.0155(7) Uani 1 1 d . . . . .
C8 C 0.1412(3) 0.84131(19) 0.35837(17) 0.0203(7) Uani 1 1 d . . . . .
H8 H 0.107715 0.887059 0.343419 0.024 Uiso 1 1 calc R U . . .
C9 C 0.1648(3) 0.8258(2) 0.42125(18) 0.0262(8) Uani 1 1 d . . . . .
H9 H 0.148150 0.861173 0.449173 0.031 Uiso 1 1 calc R U . . .
C10 C 0.2128(3) 0.7590(2) 0.44407(18) 0.0271(8) Uani 1 1 d . . . . .
H10 H 0.226672 0.747663 0.487161 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2399(3) 0.7092(2) 0.40308(17) 0.0227(8) Uani 1 1 d . . . . .
H11 H 0.273753 0.663768 0.418674 0.027 Uiso 1 1 calc R U . . .
C12 C 0.2190(3) 0.72389(18) 0.33908(16) 0.0164(7) Uani 1 1 d . . . . .
C13 C 0.4166(3) 0.78763(18) 0.27589(16) 0.0180(7) Uani 1 1 d . . . . .
H13 H 0.353648 0.816498 0.274915 0.022 Uiso 1 1 calc R U . . .
C14 C 0.5175(3) 0.81590(18) 0.27775(16) 0.0176(7) Uani 1 1 d . . . . .
H14 H 0.538061 0.866540 0.278296 0.021 Uiso 1 1 calc R U . . .
C15 C 0.5831(3) 0.75394(17) 0.27864(15) 0.0146(7) Uani 1 1 d . . . . .
C16 C 0.6965(3) 0.74326(17) 0.28073(15) 0.0148(7) Uani 1 1 d . . . . .
C17 C 0.7704(3) 0.80059(19) 0.28216(17) 0.0201(7) Uani 1 1 d . . . . .
H17 H 0.747093 0.850674 0.281157 0.024 Uiso 1 1 calc R U . . .
C18 C 0.8773(3) 0.78435(19) 0.28505(18) 0.0241(8) Uani 1 1 d . . . . .
H18 H 0.928752 0.822806 0.285849 0.029 Uiso 1 1 calc R U . . .
C19 C 0.9085(3) 0.71062(19) 0.28677(18) 0.0233(8) Uani 1 1 d . . . . .
H19 H 0.982168 0.697871 0.289491 0.028 Uiso 1 1 calc R U . . .
C20 C 0.8319(3) 0.65601(18) 0.28450(16) 0.0179(7) Uani 1 1 d . . . . .
H20 H 0.854593 0.605763 0.285731 0.022 Uiso 1 1 calc R U . . .
C21 C 0.4162(3) 0.54303(18) 0.14853(16) 0.0187(7) Uani 1 1 d . . . . .
H21 H 0.368505 0.536970 0.108372 0.022 Uiso 1 1 calc R U . . .
C22 C 0.3948(3) 0.51426(17) 0.20040(16) 0.0174(7) Uani 1 1 d . . . . .
H22 H 0.331347 0.484860 0.196479 0.021 Uiso 1 1 calc R U . . .
C23 C 0.4361(3) 0.49404(18) 0.30923(16) 0.0180(7) Uani 1 1 d . . . . .
H23 H 0.372970 0.463861 0.302811 0.022 Uiso 1 1 calc R U . . .
C24 C 0.4971(3) 0.50378(19) 0.36752(17) 0.0203(7) Uani 1 1 d . . . . .
H24 H 0.474856 0.486162 0.402750 0.024 Uiso 1 1 calc R U . . .
C25 C 0.1465(3) 0.4591(2) 0.35241(17) 0.0239(8) Uani 1 1 d . . . . .
F1 F 0.1694(2) 0.38705(13) 0.35062(12) 0.0386(6) Uani 1 1 d . . . . .
O1 O 0.0755(2) 0.57287(13) 0.28496(13) 0.0243(6) Uani 1 1 d . . . . .
S1 S 0.07560(7) 0.49380(4) 0.27541(4) 0.01711(17) Uani 1 1 d . . . . .
F2 F 0.08714(18) 0.46793(14) 0.39366(11) 0.0358(6) Uani 1 1 d . . . . .
O2 O 0.1439(2) 0.46970(14) 0.23629(12) 0.0251(6) Uani 1 1 d . . . . .
F3 F 0.24018(17) 0.49545(13) 0.37410(10) 0.0320(5) Uani 1 1 d . . . . .
O3 O -0.0304(2) 0.45941(13) 0.26389(12) 0.0246(6) Uani 1 1 d . . . . .
C26_3 C 0.5153(2) 0.67038(16) 0.10336(13) 0.0203(7) Uani 1 1 d D . . . .
C27_3 C 0.4182(3) 0.71459(18) 0.11436(16) 0.0270(9) Uani 1 1 d D . . . .
H2A_3 H 0.436335 0.733944 0.156980 0.040 Uiso 1 1 calc R U . . .
H2B_3 H 0.401770 0.755893 0.084827 0.040 Uiso 1 1 calc R U . . .
H2C_3 H 0.354544 0.682087 0.108274 0.040 Uiso 1 1 calc R U . . .
C28_3 C 0.4871(3) 0.63998(19) 0.03659(15) 0.0280(9) Uani 1 1 d D . . . .
H3A_3 H 0.424197 0.606853 0.030662 0.042 Uiso 1 1 calc R U . . .
H3B_3 H 0.469699 0.681199 0.007033 0.042 Uiso 1 1 calc R U . . .
H3C_3 H 0.549490 0.612471 0.029485 0.042 Uiso 1 1 calc R U . . .
C29_3 C 0.6141(3) 0.72242(19) 0.11296(17) 0.0314(9) Uani 1 1 d D . . . .
H4A_3 H 0.631840 0.741707 0.155603 0.047 Uiso 1 1 calc R U . . .
H4B_3 H 0.676574 0.694999 0.105927 0.047 Uiso 1 1 calc R U . . .
H4C_3 H 0.596783 0.763727 0.083475 0.047 Uiso 1 1 calc R U . . .
C26_4 C 0.6442(2) 0.52463(16) 0.14842(10) 0.0192(7) Uani 1 1 d D . . . .
C27_4 C 0.6678(3) 0.48514(16) 0.21183(13) 0.0183(7) Uani 1 1 d D . . . .
H2A_4 H 0.600893 0.462189 0.217357 0.027 Uiso 1 1 calc R U . . .
H2B_4 H 0.723137 0.446832 0.213372 0.027 Uiso 1 1 calc R U . . .
H2C_4 H 0.694484 0.521226 0.245146 0.027 Uiso 1 1 calc R U . . .
C28_4 C 0.7486(3) 0.56073(19) 0.13941(14) 0.0260(8) Uani 1 1 d D . . . .
H3A_4 H 0.775013 0.597251 0.172413 0.039 Uiso 1 1 calc R U . . .
H3B_4 H 0.804274 0.522580 0.141261 0.039 Uiso 1 1 calc R U . . .
H3C_4 H 0.733296 0.585405 0.098803 0.039 Uiso 1 1 calc R U . . .
C29_4 C 0.6022(3) 0.46723(18) 0.09681(15) 0.0279(9) Uani 1 1 d D . . . .
H4A_4 H 0.535550 0.444357 0.102773 0.042 Uiso 1 1 calc R U . . .
H4B_4 H 0.586710 0.491789 0.056145 0.042 Uiso 1 1 calc R U . . .
H4C_4 H 0.657688 0.428964 0.098604 0.042 Uiso 1 1 calc R U . . .
C30_5 C 0.7277(3) 0.4754(2) 0.40206(17) 0.0234(6) Uani 0.5 1 d . U P A 5
C31_5 C 0.7070(9) 0.4156(6) 0.3548(6) 0.0353(17) Uani 0.5 1 d . U P A 5
H2A_5 H 0.709408 0.436071 0.314293 0.053 Uiso 0.5 1 calc R U P A 5
H2B_5 H 0.762698 0.377102 0.366961 0.053 Uiso 0.5 1 calc R U P A 5
H2C_5 H 0.635018 0.394023 0.351967 0.053 Uiso 0.5 1 calc R U P A 5
C32_5 C 0.8432(10) 0.5057(6) 0.4085(5) 0.0373(17) Uani 0.5 1 d . U P A 5
H3A_5 H 0.857821 0.545318 0.439621 0.056 Uiso 0.5 1 calc R U P A 5
H3B_5 H 0.896204 0.465712 0.421547 0.056 Uiso 0.5 1 calc R U P A 5
H3C_5 H 0.849110 0.525360 0.368264 0.056 Uiso 0.5 1 calc R U P A 5
C33_5 C 0.7219(10) 0.4370(7) 0.4625(7) 0.0259(16) Uani 0.5 1 d . U P A 5
H4A_5 H 0.734949 0.473400 0.496336 0.039 Uiso 0.5 1 calc R U P A 5
H4B_5 H 0.649635 0.415010 0.457448 0.039 Uiso 0.5 1 calc R U P A 5
H4C_5 H 0.777315 0.398089 0.472442 0.039 Uiso 0.5 1 calc R U P A 5
C30_15 C 0.7277(3) 0.4754(2) 0.40206(17) 0.0234(6) Uani 0.5 1 d . U P A 15
C31_15 C 0.6777(7) 0.4042(5) 0.3586(5) 0.0196(14) Uani 0.5 1 d . U P A 15
H2A_15 H 0.607924 0.390037 0.366636 0.029 Uiso 0.5 1 calc R U P A 15
H2B_15 H 0.666613 0.417445 0.314627 0.029 Uiso 0.5 1 calc R U P A 15
H2C_15 H 0.728567 0.362538 0.368532 0.029 Uiso 0.5 1 calc R U P A 15
C32_15 C 0.8342(8) 0.4945(5) 0.3878(4) 0.0195(14) Uani 0.5 1 d . U P A 15
H3A_15 H 0.820915 0.511131 0.344487 0.029 Uiso 0.5 1 calc R U P A 15
H3B_15 H 0.869919 0.534159 0.415641 0.029 Uiso 0.5 1 calc R U P A 15
H3C_15 H 0.881200 0.450634 0.393907 0.029 Uiso 0.5 1 calc R U P A 15
C33_15 C 0.7422(10) 0.4490(7) 0.4688(6) 0.0224(16) Uani 0.5 1 d . U P A 15
H4A_15 H 0.670891 0.437188 0.475910 0.034 Uiso 0.5 1 calc R U P A 15
H4B_15 H 0.788101 0.404591 0.475834 0.034 Uiso 0.5 1 calc R U P A 15
H4C_15 H 0.776820 0.488116 0.497568 0.034 Uiso 0.5 1 calc R U P A 15
C34_6 C 0.6328(3) 0.6194(2) 0.44174(17) 0.0239(6) Uani 0.5 1 d . U P A 6
C35_6 C 0.7373(9) 0.6570(6) 0.4567(5) 0.0354(13) Uani 0.5 1 d . U P A 6
H2A_6 H 0.749601 0.679846 0.418985 0.053 Uiso 0.5 1 calc R U P A 6
H2B_6 H 0.737564 0.695337 0.487969 0.053 Uiso 0.5 1 calc R U P A 6
H2C_6 H 0.795225 0.621051 0.473212 0.053 Uiso 0.5 1 calc R U P A 6
C36_6 C 0.6254(8) 0.5882(5) 0.5016(4) 0.0300(12) Uani 0.5 1 d . U P A 6
H3A_6 H 0.556485 0.561389 0.496066 0.045 Uiso 0.5 1 calc R U P A 6
H3B_6 H 0.686178 0.554049 0.516978 0.045 Uiso 0.5 1 calc R U P A 6
H3C_6 H 0.628517 0.628335 0.531736 0.045 Uiso 0.5 1 calc R U P A 6
C37_6 C 0.5357(8) 0.6724(5) 0.4219(5) 0.0293(13) Uani 0.5 1 d . U P A 6
H4A_6 H 0.467842 0.643838 0.412427 0.044 Uiso 0.5 1 calc R U P A 6
H4B_6 H 0.535727 0.707243 0.455708 0.044 Uiso 0.5 1 calc R U P A 6
H4C_6 H 0.541482 0.699847 0.384724 0.044 Uiso 0.5 1 calc R U P A 6
C34_16 C 0.6328(3) 0.6194(2) 0.44174(17) 0.0239(6) Uani 0.5 1 d . U P A 16
C35_16 C 0.7557(8) 0.6403(5) 0.4713(4) 0.0251(12) Uani 0.5 1 d . U P A 16
H2A_16 H 0.797148 0.595284 0.486280 0.038 Uiso 0.5 1 calc R U P A 16
H2B_16 H 0.786103 0.664172 0.439715 0.038 Uiso 0.5 1 calc R U P A 16
H2C_16 H 0.760074 0.674423 0.506172 0.038 Uiso 0.5 1 calc R U P A 16
C36_16 C 0.5814(7) 0.5838(5) 0.4940(4) 0.0205(11) Uani 0.5 1 d . U P A 16
H3A_16 H 0.621083 0.538436 0.510060 0.031 Uiso 0.5 1 calc R U P A 16
H3B_16 H 0.587022 0.619228 0.528113 0.031 Uiso 0.5 1 calc R U P A 16
H3C_16 H 0.504724 0.571862 0.475859 0.031 Uiso 0.5 1 calc R U P A 16
C37_16 C 0.5694(7) 0.6883(4) 0.4188(4) 0.0193(11) Uani 0.5 1 d . U P A 16
H4A_16 H 0.493171 0.675378 0.400466 0.029 Uiso 0.5 1 calc R U P A 16
H4B_16 H 0.573865 0.722430 0.453706 0.029 Uiso 0.5 1 calc R U P A 16
H4C_16 H 0.599894 0.712178 0.387249 0.029 Uiso 0.5 1 calc R U P A 16
O1_7 O 0.7200(4) 0.5560(3) -0.0248(2) 0.0240(8) Uani 0.5 1 d . U P B 7
C38_7 C 0.7187(7) 0.6267(4) -0.0555(4) 0.0299(10) Uani 0.5 1 d . U P B 7
H1A_7 H 0.677031 0.663390 -0.037654 0.036 Uiso 0.5 1 calc R U P B 7
H1B_7 H 0.684179 0.621814 -0.100566 0.036 Uiso 0.5 1 calc R U P B 7
C39_7 C 0.8362(9) 0.6515(5) -0.0454(5) 0.0378(10) Uani 0.5 1 d . U P B 7
H2A_7 H 0.864621 0.674705 -0.004062 0.045 Uiso 0.5 1 calc R U P B 7
H2B_7 H 0.846416 0.685519 -0.078476 0.045 Uiso 0.5 1 calc R U P B 7
C40_7 C 0.8867(10) 0.5735(6) -0.0499(5) 0.0403(9) Uani 0.5 1 d . U P B 7
H3A_7 H 0.880287 0.559442 -0.093761 0.048 Uiso 0.5 1 calc R U P B 7
H3B_7 H 0.964321 0.572235 -0.026905 0.048 Uiso 0.5 1 calc R U P B 7
C41_7 C 0.8200(11) 0.5235(7) -0.0203(5) 0.0383(9) Uani 0.5 1 d . U P B 7
H4A_7 H 0.810401 0.474939 -0.041680 0.046 Uiso 0.5 1 calc R U P B 7
H4B_7 H 0.857502 0.515377 0.023961 0.046 Uiso 0.5 1 calc R U P B 7
O1_17 O 0.8528(6) 0.4957(4) -0.0471(3) 0.0493(10) Uani 0.5 1 d . U P C 17
C38_17 C 0.8261(12) 0.5262(7) -0.0028(5) 0.0409(9) Uani 0.5 1 d . U P C 17
H1A_17 H 0.890297 0.527865 0.033356 0.049 Uiso 0.5 1 calc R U P C 17
H1B_17 H 0.769796 0.495697 0.009160 0.049 Uiso 0.5 1 calc R U P C 17
C39_17 C 0.7820(8) 0.6054(5) -0.0169(4) 0.0397(9) Uani 0.5 1 d . U P C 17
H2A_17 H 0.702116 0.605014 -0.033933 0.048 Uiso 0.5 1 calc R U P C 17
H2B_17 H 0.800027 0.636440 0.021058 0.048 Uiso 0.5 1 calc R U P C 17
C40_17 C 0.8364(9) 0.6324(6) -0.0627(5) 0.0404(10) Uani 0.5 1 d . U P C 17
H3A_17 H 0.889396 0.672254 -0.046203 0.048 Uiso 0.5 1 calc R U P C 17
H3B_17 H 0.784675 0.649113 -0.101522 0.048 Uiso 0.5 1 calc R U P C 17
C41_17 C 0.8902(10) 0.5611(6) -0.0708(5) 0.0429(10) Uani 0.5 1 d . U P C 17
H4A_17 H 0.882787 0.553743 -0.115907 0.051 Uiso 0.5 1 calc R U P C 17
H4B_17 H 0.968895 0.566250 -0.050886 0.051 Uiso 0.5 1 calc R U P C 17


_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
C1 C6 1.392(5) . ?
C1 C2 1.396(5) . ?
C1 Bi1 2.207(3) . ?
Os1 N3 2.031(3) . ?
Os1 N1 2.084(3) . ?
Os1 N2 2.100(3) . ?
Os1 P2 2.3319(9) . ?
Os1 P1 2.4002(8) . ?
Bi1 C12 2.214(3) . ?
Bi1 N4 2.352(3) . ?
Bi1 O1 2.753(2) . ?
P1 C24 1.792(4) . ?
P1 C34_16 1.898(4) . ?
P1 C34_6 1.898(4) . ?
P1 C30_5 1.908(4) . ?
P1 C30_15 1.908(4) . ?
N5 C7 1.398(4) . ?
N5 C6 1.403(4) . ?
N5 H1 0.8800 . ?
C2 C3 1.383(6) . ?
C2 H2 0.9500 . ?
N4 C13 1.356(4) . ?
N4 N3 1.357(4) . ?
P2 C21 1.785(4) . ?
P2 C26_3 1.866(3) . ?
P2 C26_4 1.877(3) . ?
C3 C4 1.395(6) . ?
C3 H3 0.9500 . ?
N3 C15 1.350(4) . ?
C4 C5 1.373(5) . ?
C4 H4 0.9500 . ?
N2 C20 1.350(4) . ?
N2 C16 1.367(4) . ?
C5 C6 1.406(5) . ?
C5 H5 0.9500 . ?
N1 C23 1.372(4) . ?
N1 C22 1.373(4) . ?
C7 C12 1.401(5) . ?
C7 C8 1.410(5) . ?
C8 C9 1.380(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.403(5) . ?
C11 H11 0.9500 . ?
C13 C14 1.369(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.441(5) . ?
C16 C17 1.392(5) . ?
C17 C18 1.374(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.351(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.343(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 F2 1.332(4) . ?
C25 F1 1.335(4) . ?
C25 F3 1.338(4) . ?
C25 S1 1.831(4) . ?
O1 S1 1.443(2) . ?
S1 O2 1.439(3) . ?
S1 O3 1.446(3) . ?
C26_3 C28_3 1.536(4) . ?
C26_3 C29_3 1.538(3) . ?
C26_3 C27_3 1.539(3) . ?
C27_3 H2A_3 0.9800 . ?
C27_3 H2B_3 0.9800 . ?
C27_3 H2C_3 0.9800 . ?
C28_3 H3A_3 0.9800 . ?
C28_3 H3B_3 0.9800 . ?
C28_3 H3C_3 0.9800 . ?
C29_3 H4A_3 0.9800 . ?
C29_3 H4B_3 0.9800 . ?
C29_3 H4C_3 0.9800 . ?
C26_4 C28_4 1.535(4) . ?
C26_4 C29_4 1.538(3) . ?
C26_4 C27_4 1.538(3) . ?
C27_4 H2A_4 0.9800 . ?
C27_4 H2B_4 0.9800 . ?
C27_4 H2C_4 0.9800 . ?
C28_4 H3A_4 0.9800 . ?
C28_4 H3B_4 0.9800 . ?
C28_4 H3C_4 0.9800 . ?
C29_4 H4A_4 0.9800 . ?
C29_4 H4B_4 0.9800 . ?
C29_4 H4C_4 0.9800 . ?
C30_5 C31_5 1.481(12) . ?
C30_5 C33_5 1.527(15) . ?
C30_5 C32_5 1.537(12) . ?
C31_5 H2A_5 0.9800 . ?
C31_5 H2B_5 0.9800 . ?
C31_5 H2C_5 0.9800 . ?
C32_5 H3A_5 0.9800 . ?
C32_5 H3B_5 0.9800 . ?
C32_5 H3C_5 0.9800 . ?
C33_5 H4A_5 0.9800 . ?
C33_5 H4B_5 0.9800 . ?
C33_5 H4C_5 0.9800 . ?
C30_15 C32_15 1.503(11) . ?
C30_15 C33_15 1.522(15) . ?
C30_15 C31_15 1.636(10) . ?
C31_15 H2A_15 0.9800 . ?
C31_15 H2B_15 0.9800 . ?
C31_15 H2C_15 0.9800 . ?
C32_15 H3A_15 0.9800 . ?
C32_15 H3B_15 0.9800 . ?
C32_15 H3C_15 0.9800 . ?
C33_15 H4A_15 0.9800 . ?
C33_15 H4B_15 0.9800 . ?
C33_15 H4C_15 0.9800 . ?
C34_6 C35_6 1.453(12) . ?
C34_6 C36_6 1.467(10) . ?
C34_6 C37_6 1.536(10) . ?
C35_6 H2A_6 0.9800 . ?
C35_6 H2B_6 0.9800 . ?
C35_6 H2C_6 0.9800 . ?
C36_6 H3A_6 0.9800 . ?
C36_6 H3B_6 0.9800 . ?
C36_6 H3C_6 0.9800 . ?
C37_6 H4A_6 0.9800 . ?
C37_6 H4B_6 0.9800 . ?
C37_6 H4C_6 0.9800 . ?
C34_16 C37_16 1.500(9) . ?
C34_16 C35_16 1.579(10) . ?
C34_16 C36_16 1.600(9) . ?
C35_16 H2A_16 0.9800 . ?
C35_16 H2B_16 0.9800 . ?
C35_16 H2C_16 0.9800 . ?
C36_16 H3A_16 0.9800 . ?
C36_16 H3B_16 0.9800 . ?
C36_16 H3C_16 0.9800 . ?
C37_16 H4A_16 0.9800 . ?
C37_16 H4B_16 0.9800 . ?
C37_16 H4C_16 0.9800 . ?
O1_7 C41_7 1.379(15) . ?
O1_7 C38_7 1.445(9) . ?
C38_7 C39_7 1.519(13) . ?
C38_7 H1A_7 0.9900 . ?
C38_7 H1B_7 0.9900 . ?
C39_7 C40_7 1.561(14) . ?
C39_7 H2A_7 0.9900 . ?
C39_7 H2B_7 0.9900 . ?
C40_7 C41_7 1.495(17) . ?
C40_7 H3A_7 0.9900 . ?
C40_7 H3B_7 0.9900 . ?
C41_7 H4A_7 0.9900 . ?
C41_7 H4B_7 0.9900 . ?
O1_17 C38_17 1.247(14) . ?
O1_17 C41_17 1.422(13) . ?
C38_17 C39_17 1.538(16) . ?
C38_17 C41_17 1.988(17) . ?
C38_17 H1A_17 0.9900 . ?
C38_17 H1B_17 0.9900 . ?
C39_17 C40_17 1.449(14) . ?
C39_17 H2A_17 0.9900 . ?
C39_17 H2B_17 0.9900 . ?
C40_17 C41_17 1.490(14) . ?
C40_17 H3A_17 0.9900 . ?
C40_17 H3B_17 0.9900 . ?
C41_17 H4A_17 0.9900 . ?
C41_17 H4B_17 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 119.4(3) . . ?
C6 C1 Bi1 123.5(2) . . ?
C2 C1 Bi1 117.1(2) . . ?
N3 Os1 N1 97.63(10) . . ?
N3 Os1 N2 77.61(10) . . ?
N1 Os1 N2 175.22(10) . . ?
N3 Os1 P2 93.53(8) . . ?
N1 Os1 P2 80.87(8) . . ?
N2 Os1 P2 98.90(8) . . ?
N3 Os1 P1 98.46(8) . . ?
N1 Os1 P1 80.40(8) . . ?
N2 Os1 P1 100.57(8) . . ?
P2 Os1 P1 158.92(3) . . ?
C1 Bi1 C12 88.76(12) . . ?
C1 Bi1 N4 90.78(11) . . ?
C12 Bi1 N4 89.20(11) . . ?
C1 Bi1 O1 84.56(10) . . ?
C12 Bi1 O1 83.50(10) . . ?
N4 Bi1 O1 171.41(8) . . ?
C24 P1 C34_16 105.35(17) . . ?
C24 P1 C34_6 105.35(17) . . ?
C24 P1 C30_5 102.21(17) . . ?
C24 P1 C30_15 102.21(17) . . ?
C24 P1 Os1 99.51(12) . . ?
C34_16 P1 Os1 121.57(12) . . ?
C34_6 P1 Os1 121.57(12) . . ?
C30_5 P1 Os1 116.83(12) . . ?
C30_15 P1 Os1 116.83(12) . . ?
C7 N5 C6 130.4(3) . . ?
C7 N5 H1 114.8 . . ?
C6 N5 H1 114.8 . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C13 N4 N3 107.4(3) . . ?
C13 N4 Bi1 122.7(2) . . ?
N3 N4 Bi1 129.70(19) . . ?
C21 P2 C26_3 106.03(14) . . ?
C21 P2 C26_4 105.42(14) . . ?
C26_3 P2 C26_4 113.32(13) . . ?
C21 P2 Os1 101.51(12) . . ?
C26_3 P2 Os1 131.31(10) . . ?
C26_4 P2 Os1 96.51(8) . . ?
C2 C3 C4 118.8(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C15 N3 N4 108.2(3) . . ?
C15 N3 Os1 116.7(2) . . ?
N4 N3 Os1 134.8(2) . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C20 N2 C16 117.0(3) . . ?
C20 N2 Os1 127.7(2) . . ?
C16 N2 Os1 115.2(2) . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C23 N1 C22 119.2(3) . . ?
C23 N1 Os1 120.7(2) . . ?
C22 N1 Os1 120.1(2) . . ?
C1 C6 N5 125.2(3) . . ?
C1 C6 C5 118.9(3) . . ?
N5 C6 C5 115.9(3) . . ?
N5 C7 C12 124.7(3) . . ?
N5 C7 C8 116.3(3) . . ?
C12 C7 C8 119.0(3) . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.6(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 118.9(4) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 121.9(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C7 C12 C11 118.8(3) . . ?
C7 C12 Bi1 123.5(2) . . ?
C11 C12 Bi1 117.7(2) . . ?
N4 C13 C14 110.3(3) . . ?
N4 C13 H13 124.8 . . ?
C14 C13 H13 124.8 . . ?
C13 C14 C15 104.6(3) . . ?
C13 C14 H14 127.7 . . ?
C15 C14 H14 127.7 . . ?
N3 C15 C14 109.4(3) . . ?
N3 C15 C16 116.4(3) . . ?
C14 C15 C16 134.2(3) . . ?
N2 C16 C17 122.1(3) . . ?
N2 C16 C15 113.6(3) . . ?
C17 C16 C15 124.3(3) . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 118.5(3) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
N2 C20 C19 123.1(3) . . ?
N2 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
C22 C21 P2 114.9(3) . . ?
C22 C21 H21 122.6 . . ?
P2 C21 H21 122.6 . . ?
C21 C22 N1 122.2(3) . . ?
C21 C22 H22 118.9 . . ?
N1 C22 H22 118.9 . . ?
C24 C23 N1 122.4(3) . . ?
C24 C23 H23 118.8 . . ?
N1 C23 H23 118.8 . . ?
C23 C24 P1 116.0(3) . . ?
C23 C24 H24 122.0 . . ?
P1 C24 H24 122.0 . . ?
F2 C25 F1 107.6(3) . . ?
F2 C25 F3 107.4(3) . . ?
F1 C25 F3 108.0(3) . . ?
F2 C25 S1 111.7(3) . . ?
F1 C25 S1 111.4(3) . . ?
F3 C25 S1 110.6(3) . . ?
S1 O1 Bi1 112.91(13) . . ?
O2 S1 O1 114.23(16) . . ?
O2 S1 O3 115.99(16) . . ?
O1 S1 O3 114.56(15) . . ?
O2 S1 C25 103.27(17) . . ?
O1 S1 C25 102.71(17) . . ?
O3 S1 C25 103.68(16) . . ?
C28_3 C26_3 C29_3 109.72(17) . . ?
C28_3 C26_3 C27_3 109.59(17) . . ?
C29_3 C26_3 C27_3 108.6(2) . . ?
C28_3 C26_3 P2 110.8(2) . . ?
C29_3 C26_3 P2 111.4(2) . . ?
C27_3 C26_3 P2 106.6(2) . . ?
C26_3 C27_3 H2A_3 109.5 . . ?
C26_3 C27_3 H2B_3 109.5 . . ?
H2A_3 C27_3 H2B_3 109.5 . . ?
C26_3 C27_3 H2C_3 109.5 . . ?
H2A_3 C27_3 H2C_3 109.5 . . ?
H2B_3 C27_3 H2C_3 109.5 . . ?
C26_3 C28_3 H3A_3 109.5 . . ?
C26_3 C28_3 H3B_3 109.5 . . ?
H3A_3 C28_3 H3B_3 109.5 . . ?
C26_3 C28_3 H3C_3 109.5 . . ?
H3A_3 C28_3 H3C_3 109.5 . . ?
H3B_3 C28_3 H3C_3 109.5 . . ?
C26_3 C29_3 H4A_3 109.5 . . ?
C26_3 C29_3 H4B_3 109.5 . . ?
H4A_3 C29_3 H4B_3 109.5 . . ?
C26_3 C29_3 H4C_3 109.5 . . ?
H4A_3 C29_3 H4C_3 109.5 . . ?
H4B_3 C29_3 H4C_3 109.5 . . ?
C28_4 C26_4 C29_4 109.80(18) . . ?
C28_4 C26_4 C27_4 109.79(18) . . ?
C29_4 C26_4 C27_4 108.7(2) . . ?
C28_4 C26_4 P2 113.5(2) . . ?
C29_4 C26_4 P2 115.6(2) . . ?
C27_4 C26_4 P2 98.72(18) . . ?
C26_4 C27_4 H2A_4 109.5 . . ?
C26_4 C27_4 H2B_4 109.5 . . ?
H2A_4 C27_4 H2B_4 109.5 . . ?
C26_4 C27_4 H2C_4 109.5 . . ?
H2A_4 C27_4 H2C_4 109.5 . . ?
H2B_4 C27_4 H2C_4 109.5 . . ?
C26_4 C28_4 H3A_4 109.5 . . ?
C26_4 C28_4 H3B_4 109.5 . . ?
H3A_4 C28_4 H3B_4 109.5 . . ?
C26_4 C28_4 H3C_4 109.5 . . ?
H3A_4 C28_4 H3C_4 109.5 . . ?
H3B_4 C28_4 H3C_4 109.5 . . ?
C26_4 C29_4 H4A_4 109.5 . . ?
C26_4 C29_4 H4B_4 109.5 . . ?
H4A_4 C29_4 H4B_4 109.5 . . ?
C26_4 C29_4 H4C_4 109.5 . . ?
H4A_4 C29_4 H4C_4 109.5 . . ?
H4B_4 C29_4 H4C_4 109.5 . . ?
C31_5 C30_5 C33_5 104.6(7) . . ?
C31_5 C30_5 C32_5 108.8(7) . . ?
C33_5 C30_5 C32_5 109.6(6) . . ?
C31_5 C30_5 P1 108.5(5) . . ?
C33_5 C30_5 P1 115.0(6) . . ?
C32_5 C30_5 P1 110.1(5) . . ?
C30_5 C31_5 H2A_5 109.5 . . ?
C30_5 C31_5 H2B_5 109.5 . . ?
H2A_5 C31_5 H2B_5 109.5 . . ?
C30_5 C31_5 H2C_5 109.5 . . ?
H2A_5 C31_5 H2C_5 109.5 . . ?
H2B_5 C31_5 H2C_5 109.5 . . ?
C30_5 C32_5 H3A_5 109.5 . . ?
C30_5 C32_5 H3B_5 109.5 . . ?
H3A_5 C32_5 H3B_5 109.5 . . ?
C30_5 C32_5 H3C_5 109.5 . . ?
H3A_5 C32_5 H3C_5 109.5 . . ?
H3B_5 C32_5 H3C_5 109.5 . . ?
C30_5 C33_5 H4A_5 109.5 . . ?
C30_5 C33_5 H4B_5 109.5 . . ?
H4A_5 C33_5 H4B_5 109.5 . . ?
C30_5 C33_5 H4C_5 109.5 . . ?
H4A_5 C33_5 H4C_5 109.5 . . ?
H4B_5 C33_5 H4C_5 109.5 . . ?
C32_15 C30_15 C33_15 112.4(6) . . ?
C32_15 C30_15 C31_15 107.1(5) . . ?
C33_15 C30_15 C31_15 105.2(6) . . ?
C32_15 C30_15 P1 111.0(4) . . ?
C33_15 C30_15 P1 116.1(6) . . ?
C31_15 C30_15 P1 104.2(4) . . ?
C30_15 C31_15 H2A_15 109.5 . . ?
C30_15 C31_15 H2B_15 109.5 . . ?
H2A_15 C31_15 H2B_15 109.5 . . ?
C30_15 C31_15 H2C_15 109.5 . . ?
H2A_15 C31_15 H2C_15 109.5 . . ?
H2B_15 C31_15 H2C_15 109.5 . . ?
C30_15 C32_15 H3A_15 109.5 . . ?
C30_15 C32_15 H3B_15 109.5 . . ?
H3A_15 C32_15 H3B_15 109.5 . . ?
C30_15 C32_15 H3C_15 109.5 . . ?
H3A_15 C32_15 H3C_15 109.5 . . ?
H3B_15 C32_15 H3C_15 109.5 . . ?
C30_15 C33_15 H4A_15 109.5 . . ?
C30_15 C33_15 H4B_15 109.5 . . ?
H4A_15 C33_15 H4B_15 109.5 . . ?
C30_15 C33_15 H4C_15 109.5 . . ?
H4A_15 C33_15 H4C_15 109.5 . . ?
H4B_15 C33_15 H4C_15 109.5 . . ?
C35_6 C34_6 C36_6 103.5(6) . . ?
C35_6 C34_6 C37_6 113.3(6) . . ?
C36_6 C34_6 C37_6 105.7(6) . . ?
C35_6 C34_6 P1 110.8(5) . . ?
C36_6 C34_6 P1 117.1(4) . . ?
C37_6 C34_6 P1 106.5(4) . . ?
C34_6 C35_6 H2A_6 109.5 . . ?
C34_6 C35_6 H2B_6 109.5 . . ?
H2A_6 C35_6 H2B_6 109.5 . . ?
C34_6 C35_6 H2C_6 109.5 . . ?
H2A_6 C35_6 H2C_6 109.5 . . ?
H2B_6 C35_6 H2C_6 109.5 . . ?
C34_6 C36_6 H3A_6 109.5 . . ?
C34_6 C36_6 H3B_6 109.5 . . ?
H3A_6 C36_6 H3B_6 109.5 . . ?
C34_6 C36_6 H3C_6 109.5 . . ?
H3A_6 C36_6 H3C_6 109.5 . . ?
H3B_6 C36_6 H3C_6 109.5 . . ?
C34_6 C37_6 H4A_6 109.5 . . ?
C34_6 C37_6 H4B_6 109.5 . . ?
H4A_6 C37_6 H4B_6 109.5 . . ?
C34_6 C37_6 H4C_6 109.5 . . ?
H4A_6 C37_6 H4C_6 109.5 . . ?
H4B_6 C37_6 H4C_6 109.5 . . ?
C37_16 C34_16 C35_16 109.4(5) . . ?
C37_16 C34_16 C36_16 107.3(5) . . ?
C35_16 C34_16 C36_16 109.5(5) . . ?
C37_16 C34_16 P1 110.0(4) . . ?
C35_16 C34_16 P1 110.0(4) . . ?
C36_16 C34_16 P1 110.5(4) . . ?
C34_16 C35_16 H2A_16 109.5 . . ?
C34_16 C35_16 H2B_16 109.5 . . ?
H2A_16 C35_16 H2B_16 109.5 . . ?
C34_16 C35_16 H2C_16 109.5 . . ?
H2A_16 C35_16 H2C_16 109.5 . . ?
H2B_16 C35_16 H2C_16 109.5 . . ?
C34_16 C36_16 H3A_16 109.5 . . ?
C34_16 C36_16 H3B_16 109.5 . . ?
H3A_16 C36_16 H3B_16 109.5 . . ?
C34_16 C36_16 H3C_16 109.5 . . ?
H3A_16 C36_16 H3C_16 109.5 . . ?
H3B_16 C36_16 H3C_16 109.5 . . ?
C34_16 C37_16 H4A_16 109.5 . . ?
C34_16 C37_16 H4B_16 109.5 . . ?
H4A_16 C37_16 H4B_16 109.5 . . ?
C34_16 C37_16 H4C_16 109.5 . . ?
H4A_16 C37_16 H4C_16 109.5 . . ?
H4B_16 C37_16 H4C_16 109.5 . . ?
C41_7 O1_7 C38_7 108.1(7) . . ?
O1_7 C38_7 C39_7 107.2(7) . . ?
O1_7 C38_7 H1A_7 110.3 . . ?
C39_7 C38_7 H1A_7 110.3 . . ?
O1_7 C38_7 H1B_7 110.3 . . ?
C39_7 C38_7 H1B_7 110.3 . . ?
H1A_7 C38_7 H1B_7 108.5 . . ?
C38_7 C39_7 C40_7 97.4(8) . . ?
C38_7 C39_7 H2A_7 112.3 . . ?
C40_7 C39_7 H2A_7 112.3 . . ?
C38_7 C39_7 H2B_7 112.3 . . ?
C40_7 C39_7 H2B_7 112.3 . . ?
H2A_7 C39_7 H2B_7 109.9 . . ?
C41_7 C40_7 C39_7 103.3(9) . . ?
C41_7 C40_7 H3A_7 111.1 . . ?
C39_7 C40_7 H3A_7 111.1 . . ?
C41_7 C40_7 H3B_7 111.1 . . ?
C39_7 C40_7 H3B_7 111.1 . . ?
H3A_7 C40_7 H3B_7 109.1 . . ?
O1_7 C41_7 C40_7 108.9(10) . . ?
O1_7 C41_7 H4A_7 109.9 . . ?
C40_7 C41_7 H4A_7 109.9 . . ?
O1_7 C41_7 H4B_7 109.9 . . ?
C40_7 C41_7 H4B_7 109.9 . . ?
H4A_7 C41_7 H4B_7 108.3 . . ?
C38_17 O1_17 C41_17 96.1(9) . . ?
O1_17 C38_17 C39_17 114.0(9) . . ?
O1_17 C38_17 C41_17 45.3(6) . . ?
C39_17 C38_17 C41_17 75.4(7) . . ?
O1_17 C38_17 H1A_17 108.8 . . ?
C39_17 C38_17 H1A_17 108.8 . . ?
C41_17 C38_17 H1A_17 101.3 . . ?
O1_17 C38_17 H1B_17 108.8 . . ?
C39_17 C38_17 H1B_17 108.8 . . ?
C41_17 C38_17 H1B_17 147.1 . . ?
H1A_17 C38_17 H1B_17 107.6 . . ?
C40_17 C39_17 C38_17 104.1(9) . . ?
C40_17 C39_17 H2A_17 110.9 . . ?
C38_17 C39_17 H2A_17 110.9 . . ?
C40_17 C39_17 H2B_17 110.9 . . ?
C38_17 C39_17 H2B_17 110.9 . . ?
H2A_17 C39_17 H2B_17 109.0 . . ?
C39_17 C40_17 C41_17 96.1(8) . . ?
C39_17 C40_17 H3A_17 112.5 . . ?
C41_17 C40_17 H3A_17 112.5 . . ?
C39_17 C40_17 H3B_17 112.5 . . ?
C41_17 C40_17 H3B_17 112.5 . . ?
H3A_17 C40_17 H3B_17 110.1 . . ?
O1_17 C41_17 C40_17 117.9(9) . . ?
O1_17 C41_17 C38_17 38.6(6) . . ?
C40_17 C41_17 C38_17 84.0(8) . . ?
O1_17 C41_17 H4A_17 107.8 . . ?
C40_17 C41_17 H4A_17 107.8 . . ?
C38_17 C41_17 H4A_17 140.5 . . ?
O1_17 C41_17 H4B_17 107.8 . . ?
C40_17 C41_17 H4B_17 107.8 . . ?
C38_17 C41_17 H4B_17 104.4 . . ?
H4A_17 C41_17 H4B_17 107.2 . . ?

_refine_diff_density_max         1.841
_refine_diff_density_min         -1.612
_refine_diff_density_rms         0.118

