# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_AHG26_0msp_a
_database_code_depnum_ccdc_archive 'CCDC 2393536'
loop_
_audit_author_name
_audit_author_address
'Delia Bautista Cerezo'
;University of Murcia
Spain
;
_audit_update_record             
;
2024-10-24 deposited with the CCDC.	2025-01-09 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         ?
_chemical_formula_sum            'C27 H29 Cl F6 N5 Os P S'
_chemical_formula_weight         826.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   25.037(2)
_cell_length_b                   10.6927(11)
_cell_length_c                   21.7489(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5822.4(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      30.55

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_F_000             3232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    4.666
_shelx_estimated_absorpt_T_min   0.401
_shelx_estimated_absorpt_T_max   0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5537
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_source                   'high brilliance microfocus sealed tube '
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II CMOS'
_diffrn_measurement_method       'ω-scans and phi scans'
_diffrn_detector_area_resol_mean 7.40
_diffrn_reflns_number            139131
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.873
_diffrn_reflns_theta_max         30.523
_diffrn_reflns_theta_full        29.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8896
_reflns_number_gt                7234
_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       'APEX3 2017.3 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc.)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2-version 1.2.10'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+9.7215P] 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         8896
_refine_ls_number_parameters     384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0528
_refine_ls_wR_factor_gt          0.0493
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.007
_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
F1 F 0.88244(7) 0.67207(18) 0.62134(8) 0.0347(4) Uani 1 1 d . . . . .
P1 P 0.85652(3) 0.63375(7) 0.55678(4) 0.02243(15) Uani 1 1 d . . . . .
C1 C 0.58733(10) 0.2887(2) 0.82125(12) 0.0162(5) Uani 1 1 d . . . . .
N1 N 0.64725(8) 0.53629(19) 0.75638(9) 0.0111(4) Uani 1 1 d . . . . .
Cl1 Cl 0.56425(2) 0.71279(5) 0.80296(3) 0.01680(12) Uani 1 1 d . . . . .
S1 S 0.70483(2) 0.58295(6) 0.66029(3) 0.01625(13) Uani 1 1 d . . . . .
Os1 Os 0.57496(2) 0.49018(2) 0.80120(2) 0.01022(3) Uani 1 1 d . . . . .
F2 F 0.91252(8) 0.6615(2) 0.52394(10) 0.0481(6) Uani 1 1 d . . . . .
C2 C 0.61074(10) 0.3642(2) 0.86815(12) 0.0160(5) Uani 1 1 d . . . . .
H2 H 0.647325 0.351674 0.877947 0.019 Uiso 1 1 calc R U . . .
N2 N 0.55419(8) 0.51127(18) 0.70956(9) 0.0119(4) Uani 1 1 d . . . . .
F3 F 0.87459(11) 0.49389(19) 0.56731(16) 0.0782(9) Uani 1 1 d . . . . .
C3 C 0.58212(11) 0.4564(3) 0.90060(12) 0.0184(5) Uani 1 1 d . . . . .
H3 H 0.599388 0.504308 0.931567 0.022 Uiso 1 1 calc R U . . .
N3 N 0.50708(8) 0.51176(19) 0.68280(9) 0.0129(4) Uani 1 1 d . . . . .
F4 F 0.83071(8) 0.5959(3) 0.49284(10) 0.0583(7) Uani 1 1 d . . . . .
C4 C 0.52713(11) 0.4778(3) 0.88687(12) 0.0184(5) Uani 1 1 d . . . . .
N4 N 0.51686(8) 0.54361(19) 0.62367(9) 0.0119(4) Uani 1 1 d . . . . .
F5 F 0.80147(8) 0.6085(2) 0.59006(10) 0.0498(6) Uani 1 1 d . . . . .
C5 C 0.50279(10) 0.4048(2) 0.84050(11) 0.0165(5) Uani 1 1 d . . . . .
H5 H 0.466053 0.416585 0.831218 0.020 Uiso 1 1 calc R U . . .
N5 N 0.33931(8) 0.6019(2) 0.46840(10) 0.0164(4) Uani 1 1 d . . . . .
F6 F 0.84082(8) 0.77693(18) 0.54673(9) 0.0416(5) Uani 1 1 d . . . . .
C6 C 0.53275(10) 0.3143(2) 0.80777(12) 0.0159(5) Uani 1 1 d . . . . .
H6 H 0.515815 0.269088 0.775633 0.019 Uiso 1 1 calc R U . . .
C7 C 0.61917(12) 0.1900(2) 0.78649(13) 0.0227(6) Uani 1 1 d . . . . .
H7 H 0.615803 0.110643 0.810476 0.027 Uiso 1 1 calc R U . . .
C8 C 0.59640(15) 0.1636(4) 0.72290(15) 0.0383(8) Uani 1 1 d . . . . .
H8A H 0.617618 0.098273 0.702861 0.058 Uiso 1 1 calc R U . . .
H8B H 0.597623 0.240099 0.698108 0.058 Uiso 1 1 calc R U . . .
H8C H 0.559302 0.135488 0.726798 0.058 Uiso 1 1 calc R U . . .
C9 C 0.67828(13) 0.2186(3) 0.7823(2) 0.0480(10) Uani 1 1 d . . . . .
H9A H 0.696438 0.150569 0.760475 0.072 Uiso 1 1 calc R U . . .
H9B H 0.693153 0.226407 0.823798 0.072 Uiso 1 1 calc R U . . .
H9C H 0.683511 0.297138 0.759908 0.072 Uiso 1 1 calc R U . . .
C10 C 0.49723(12) 0.5815(3) 0.91824(13) 0.0265(6) Uani 1 1 d . . . . .
H10A H 0.480200 0.549197 0.955577 0.040 Uiso 1 1 calc R U . . .
H10B H 0.469829 0.614368 0.890422 0.040 Uiso 1 1 calc R U . . .
H10C H 0.522155 0.648547 0.929198 0.040 Uiso 1 1 calc R U . . .
C11 C 0.69859(10) 0.5577(2) 0.77840(12) 0.0131(5) Uani 1 1 d . . . . .
C12 C 0.71378(11) 0.5658(2) 0.84015(12) 0.0180(5) Uani 1 1 d . . . . .
H12 H 0.688743 0.551711 0.872226 0.022 Uiso 1 1 calc R U . . .
C13 C 0.76634(11) 0.5949(3) 0.85300(13) 0.0228(6) Uani 1 1 d . . . . .
H13 H 0.777444 0.600747 0.894669 0.027 Uiso 1 1 calc R U . . .
C14 C 0.80381(11) 0.6162(3) 0.80609(14) 0.0235(6) Uani 1 1 d . . . . .
H14 H 0.839756 0.635071 0.816577 0.028 Uiso 1 1 calc R U . . .
C15 C 0.78919(10) 0.6101(2) 0.74509(13) 0.0189(5) Uani 1 1 d . . . . .
H15 H 0.814421 0.624333 0.713221 0.023 Uiso 1 1 calc R U . . .
C16 C 0.73591(10) 0.5821(2) 0.73179(12) 0.0146(5) Uani 1 1 d . . . . .
C17 C 0.64536(10) 0.5517(2) 0.69598(12) 0.0138(5) Uani 1 1 d . . . . .
C18 C 0.59339(10) 0.5424(2) 0.66868(11) 0.0123(5) Uani 1 1 d . . . . .
C19 C 0.56904(10) 0.5632(2) 0.61290(11) 0.0133(5) Uani 1 1 d . . . . .
H19 H 0.585449 0.586293 0.575190 0.016 Uiso 1 1 calc R U . . .
C20 C 0.47261(10) 0.5562(2) 0.58236(11) 0.0119(5) Uani 1 1 d . . . . .
C21 C 0.47123(10) 0.6551(2) 0.54119(11) 0.0139(5) Uani 1 1 d . . . . .
H21 H 0.500442 0.711600 0.538714 0.017 Uiso 1 1 calc R U . . .
C22 C 0.42716(10) 0.6712(2) 0.50380(11) 0.0156(5) Uani 1 1 d . . . . .
H22 H 0.426401 0.739209 0.475701 0.019 Uiso 1 1 calc R U . . .
C23 C 0.38334(10) 0.5888(2) 0.50651(11) 0.0132(5) Uani 1 1 d . . . . .
C24 C 0.38668(10) 0.4882(2) 0.54817(12) 0.0156(5) Uani 1 1 d . . . . .
H24 H 0.357955 0.430326 0.550608 0.019 Uiso 1 1 calc R U . . .
C25 C 0.43064(10) 0.4716(2) 0.58547(11) 0.0146(5) Uani 1 1 d . . . . .
H25 H 0.432197 0.402902 0.613086 0.017 Uiso 1 1 calc R U . . .
C26 C 0.33495(12) 0.7161(3) 0.43203(14) 0.0276(7) Uani 1 1 d . . . . .
H26A H 0.303791 0.710303 0.404911 0.041 Uiso 1 1 calc R U . . .
H26B H 0.367300 0.726597 0.407192 0.041 Uiso 1 1 calc R U . . .
H26C H 0.330841 0.787980 0.459557 0.041 Uiso 1 1 calc R U . . .
C27 C 0.28810(10) 0.5517(3) 0.48951(13) 0.0204(6) Uani 1 1 d . . . . .
H27A H 0.260330 0.571007 0.459211 0.031 Uiso 1 1 calc R U . . .
H27B H 0.278728 0.589668 0.529079 0.031 Uiso 1 1 calc R U . . .
H27C H 0.290960 0.460832 0.494381 0.031 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
F1 P1 1.6003(19) . ?
P1 F3 1.579(2) . ?
P1 F5 1.5800(19) . ?
P1 F4 1.586(2) . ?
P1 F6 1.596(2) . ?
P1 F2 1.6014(19) . ?
C1 C6 1.424(4) . ?
C1 C2 1.427(4) . ?
C1 C7 1.523(4) . ?
C1 Os1 2.220(3) . ?
N1 C17 1.325(3) . ?
N1 C11 1.391(3) . ?
N1 Os1 2.114(2) . ?
Cl1 Os1 2.3957(6) . ?
S1 C17 1.712(3) . ?
S1 C16 1.739(3) . ?
Os1 N2 2.072(2) . ?
Os1 C6 2.161(2) . ?
Os1 C2 2.176(2) . ?
Os1 C5 2.197(2) . ?
Os1 C3 2.199(3) . ?
Os1 C4 2.219(3) . ?
C2 C3 1.409(4) . ?
C2 H2 0.9500 . ?
N2 N3 1.315(3) . ?
N2 C18 1.365(3) . ?
C3 C4 1.427(4) . ?
C3 H3 0.9500 . ?
N3 N4 1.353(3) . ?
C4 C5 1.413(4) . ?
C4 C10 1.502(4) . ?
N4 C19 1.344(3) . ?
N4 C20 1.433(3) . ?
C5 C6 1.416(4) . ?
C5 H5 0.9500 . ?
N5 C23 1.386(3) . ?
N5 C26 1.459(3) . ?
N5 C27 1.464(3) . ?
C6 H6 0.9500 . ?
C7 C9 1.514(4) . ?
C7 C8 1.522(4) . ?
C7 H7 1.0000 . ?
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 1.398(4) . ?
C11 C16 1.403(3) . ?
C12 C13 1.381(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.405(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(3) . ?
C15 H15 0.9500 . ?
C17 C18 1.434(3) . ?
C18 C19 1.376(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(3) . ?
C20 C25 1.388(3) . ?
C21 C22 1.381(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.409(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.409(3) . ?
C24 C25 1.379(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F3 P1 F5 91.24(15) . . ?
F3 P1 F4 90.11(16) . . ?
F5 P1 F4 90.15(11) . . ?
F3 P1 F6 177.54(14) . . ?
F5 P1 F6 90.68(13) . . ?
F4 P1 F6 91.41(13) . . ?
F3 P1 F1 89.94(15) . . ?
F5 P1 F1 89.75(11) . . ?
F4 P1 F1 179.88(13) . . ?
F6 P1 F1 88.53(11) . . ?
F3 P1 F2 89.40(14) . . ?
F5 P1 F2 178.89(12) . . ?
F4 P1 F2 90.75(12) . . ?
F6 P1 F2 88.65(12) . . ?
F1 P1 F2 89.35(11) . . ?
C6 C1 C2 115.6(2) . . ?
C6 C1 C7 122.2(2) . . ?
C2 C1 C7 122.1(2) . . ?
C6 C1 Os1 68.82(14) . . ?
C2 C1 Os1 69.42(14) . . ?
C7 C1 Os1 130.37(18) . . ?
C17 N1 C11 110.7(2) . . ?
C17 N1 Os1 117.10(16) . . ?
C11 N1 Os1 132.14(16) . . ?
C17 S1 C16 89.01(12) . . ?
N2 Os1 N1 75.28(8) . . ?
N2 Os1 C6 92.04(9) . . ?
N1 Os1 C6 130.69(9) . . ?
N2 Os1 C2 144.50(9) . . ?
N1 Os1 C2 95.77(9) . . ?
C6 Os1 C2 67.58(10) . . ?
N2 Os1 C5 102.30(9) . . ?
N1 Os1 C5 168.60(9) . . ?
C6 Os1 C5 37.91(10) . . ?
C2 Os1 C5 79.70(10) . . ?
N2 Os1 C3 169.70(9) . . ?
N1 Os1 C3 114.95(9) . . ?
C6 Os1 C3 80.34(10) . . ?
C2 Os1 C3 37.56(10) . . ?
C5 Os1 C3 67.45(10) . . ?
N2 Os1 C4 132.74(9) . . ?
N1 Os1 C4 149.68(9) . . ?
C6 Os1 C4 68.21(10) . . ?
C2 Os1 C4 67.88(10) . . ?
C5 Os1 C4 37.32(10) . . ?
C3 Os1 C4 37.70(10) . . ?
N2 Os1 C1 109.24(9) . . ?
N1 Os1 C1 101.39(9) . . ?
C6 Os1 C1 37.91(9) . . ?
C2 Os1 C1 37.86(9) . . ?
C5 Os1 C1 68.61(10) . . ?
C3 Os1 C1 68.67(10) . . ?
C4 Os1 C1 81.52(10) . . ?
N2 Os1 Cl1 83.05(6) . . ?
N1 Os1 Cl1 82.61(6) . . ?
C6 Os1 Cl1 143.95(7) . . ?
C2 Os1 Cl1 130.57(7) . . ?
C5 Os1 Cl1 108.32(7) . . ?
C3 Os1 Cl1 99.01(7) . . ?
C4 Os1 Cl1 89.17(7) . . ?
C1 Os1 Cl1 167.64(7) . . ?
C3 C2 C1 123.1(2) . . ?
C3 C2 Os1 72.09(15) . . ?
C1 C2 Os1 72.72(14) . . ?
C3 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
Os1 C2 H2 129.4 . . ?
N3 N2 C18 110.8(2) . . ?
N3 N2 Os1 130.62(16) . . ?
C18 N2 Os1 118.19(16) . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 Os1 70.35(14) . . ?
C4 C3 Os1 71.90(14) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
Os1 C3 H3 130.2 . . ?
N2 N3 N4 105.02(19) . . ?
C5 C4 C3 118.5(2) . . ?
C5 C4 C10 121.1(3) . . ?
C3 C4 C10 120.3(2) . . ?
C5 C4 Os1 70.51(14) . . ?
C3 C4 Os1 70.40(15) . . ?
C10 C4 Os1 127.34(19) . . ?
C19 N4 N3 112.4(2) . . ?
C19 N4 C20 128.9(2) . . ?
N3 N4 C20 118.67(19) . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 Os1 72.17(15) . . ?
C6 C5 Os1 69.67(14) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
Os1 C5 H5 131.2 . . ?
C23 N5 C26 117.9(2) . . ?
C23 N5 C27 118.2(2) . . ?
C26 N5 C27 114.3(2) . . ?
C5 C6 C1 122.4(2) . . ?
C5 C6 Os1 72.41(15) . . ?
C1 C6 Os1 73.27(14) . . ?
C5 C6 H6 118.8 . . ?
C1 C6 H6 118.8 . . ?
Os1 C6 H6 127.8 . . ?
C9 C7 C8 110.4(3) . . ?
C9 C7 C1 113.7(2) . . ?
C8 C7 C1 112.5(2) . . ?
C9 C7 H7 106.5 . . ?
C8 C7 H7 106.5 . . ?
C1 C7 H7 106.5 . . ?
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 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 126.3(2) . . ?
N1 C11 C16 113.4(2) . . ?
C12 C11 C16 120.1(2) . . ?
C13 C12 C11 117.9(3) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C12 C13 C14 121.7(3) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 120.9(2) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 117.6(3) . . ?
C14 C15 H15 121.2 . . ?
C16 C15 H15 121.2 . . ?
C15 C16 C11 121.7(2) . . ?
C15 C16 S1 127.7(2) . . ?
C11 C16 S1 110.43(18) . . ?
N1 C17 C18 115.8(2) . . ?
N1 C17 S1 116.27(18) . . ?
C18 C17 S1 128.0(2) . . ?
N2 C18 C19 107.2(2) . . ?
N2 C18 C17 113.6(2) . . ?
C19 C18 C17 139.1(2) . . ?
N4 C19 C18 104.6(2) . . ?
N4 C19 H19 127.7 . . ?
C18 C19 H19 127.7 . . ?
C21 C20 C25 120.6(2) . . ?
C21 C20 N4 119.7(2) . . ?
C25 C20 N4 119.6(2) . . ?
C22 C21 C20 119.7(2) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 121.3(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
N5 C23 C22 122.1(2) . . ?
N5 C23 C24 120.6(2) . . ?
C22 C23 C24 117.3(2) . . ?
C25 C24 C23 121.6(2) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C20 119.5(2) . . ?
C24 C25 H25 120.3 . . ?
C20 C25 H25 120.3 . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 H27A 109.5 . . ?
N5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C19 H19 F6 0.95 2.44 3.176(3) 134.7 2_665 yes
C25 H25 Cl1 0.95 2.73 3.683(3) 177.3 3_646 yes
C26 H26C F3 0.98 2.53 3.132(4) 119.8 6_566 yes
C27 H27C F6 0.98 2.49 3.316(3) 141.2 6_556 yes

_refine_diff_density_max         0.767
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.119



####################################################################### 
# 
# 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_AHG24_0ms_a
_database_code_depnum_ccdc_archive 'CCDC 2393537'
loop_
_audit_author_name
_audit_author_address
'Delia Bautista Cerezo'
;University of Murcia
Spain
;
_audit_update_record             
;
2024-10-24 deposited with the CCDC.	2025-01-09 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         ?
_chemical_formula_sum            'C26 H23 Cl F9 N4 Os P S'
_chemical_formula_weight         851.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   26.697(4)
_cell_length_b                   9.8177(15)
_cell_length_c                   21.815(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5717.9(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9635
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      30.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_F_000             3296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    4.768
_shelx_estimated_absorpt_T_min   0.311
_shelx_estimated_absorpt_T_max   0.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5121
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'high brilliance microfocus sealed tube '
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II CMOS'
_diffrn_measurement_method       'ω-scans and phi scans'
_diffrn_detector_area_resol_mean 7.40
_diffrn_reflns_number            183983
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.017
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        26.371
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5846
_reflns_number_gt                5411
_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       'APEX3 2017.3 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc.)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2-version 1.2.10'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
The CF3 ligand is disordered over two positions, ca: 44:56 %.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0112P)²+13.4777P] 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         5846
_refine_ls_number_parameters     422
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0186
_refine_ls_wR_factor_ref         0.0422
_refine_ls_wR_factor_gt          0.0411
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_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 0.64731(2) 0.35239(2) 0.32611(2) 0.01162(4) Uani 1 1 d . . . . .
Cl1 Cl 0.68581(2) 0.57150(7) 0.31574(3) 0.01887(13) Uani 1 1 d . . . . .
N1 N 0.66711(8) 0.3818(2) 0.41889(10) 0.0134(4) Uani 1 1 d . . . . .
C1 C 0.62449(11) 0.1351(3) 0.32503(13) 0.0204(6) Uani 1 1 d . . . . .
N2 N 0.58862(8) 0.4618(2) 0.36314(9) 0.0128(4) Uani 1 1 d . . . . .
C2 C 0.59548(10) 0.2114(3) 0.28277(13) 0.0216(6) Uani 1 1 d . . . . .
H2 H 0.558843 0.222528 0.290901 0.026 Uiso 1 1 calc R U . . .
N3 N 0.54864(8) 0.5132(2) 0.33701(10) 0.0134(4) Uani 1 1 d . . . . .
C3 C 0.61771(10) 0.2919(3) 0.23625(12) 0.0205(6) Uani 1 1 d . . . . .
H3 H 0.596381 0.357551 0.212856 0.025 Uiso 1 1 calc R U . . .
N4 N 0.52361(8) 0.5770(2) 0.38248(10) 0.0130(4) Uani 1 1 d . . . . .
C4 C 0.67038(10) 0.3009(3) 0.23119(12) 0.0185(5) Uani 1 1 d . . . . .
C5 C 0.70064(10) 0.2265(3) 0.27342(12) 0.0166(5) Uani 1 1 d . . . . .
H5 H 0.737296 0.246618 0.276068 0.020 Uiso 1 1 calc R U . . .
C6 C 0.67785(10) 0.1460(3) 0.31948(12) 0.0176(5) Uani 1 1 d . . . . .
H6 H 0.699162 0.111471 0.353819 0.021 Uiso 1 1 calc R U . . .
S1 S 0.65215(2) 0.47030(7) 0.52906(3) 0.01648(13) Uani 1 1 d . . . . .
C7 C 0.59943(12) 0.0477(3) 0.37315(15) 0.0295(7) Uani 1 1 d . . . . .
H7 H 0.563492 0.075941 0.375371 0.035 Uiso 1 1 calc R U . . .
C8 C 0.60068(15) -0.1016(3) 0.35250(17) 0.0396(8) Uani 1 1 d . . . . .
H8A H 0.582771 -0.157926 0.382410 0.059 Uiso 1 1 calc R U . . .
H8B H 0.635535 -0.132223 0.349574 0.059 Uiso 1 1 calc R U . . .
H8C H 0.584543 -0.109952 0.312334 0.059 Uiso 1 1 calc R U . . .
C9 C 0.62146(16) 0.0628(3) 0.43685(15) 0.0440(10) Uani 1 1 d . . . . .
H9A H 0.604929 -0.001092 0.464823 0.066 Uiso 1 1 calc R U . . .
H9B H 0.616276 0.156157 0.451387 0.066 Uiso 1 1 calc R U . . .
H9C H 0.657429 0.043011 0.435506 0.066 Uiso 1 1 calc R U . . .
C10 C 0.69401(12) 0.3929(3) 0.18460(13) 0.0269(7) Uani 1 1 d . . . . .
H10A H 0.704745 0.339092 0.149127 0.040 Uiso 1 1 calc R U . . .
H10B H 0.723121 0.438358 0.202793 0.040 Uiso 1 1 calc R U . . .
H10C H 0.669611 0.461527 0.171416 0.040 Uiso 1 1 calc R U . . .
C11 C 0.71121(10) 0.3537(3) 0.45099(12) 0.0151(5) Uani 1 1 d . . . . .
C12 C 0.75477(10) 0.2950(3) 0.42691(12) 0.0190(5) Uani 1 1 d . . . . .
H12 H 0.756476 0.267485 0.385212 0.023 Uiso 1 1 calc R U . . .
C13 C 0.79516(10) 0.2784(3) 0.46574(13) 0.0222(6) Uani 1 1 d D . . . .
H13 H 0.824971 0.238046 0.450427 0.027 Uiso 1 1 calc R U . . .
C14 C 0.79326(10) 0.3196(3) 0.52707(13) 0.0240(6) Uani 1 1 d . . . . .
H14 H 0.821773 0.307210 0.552510 0.029 Uiso 1 1 calc R U . . .
C15 C 0.75048(11) 0.3782(3) 0.55122(12) 0.0205(6) Uani 1 1 d . . . . .
H15 H 0.749069 0.406033 0.592896 0.025 Uiso 1 1 calc R U . . .
C16 C 0.70948(10) 0.3951(3) 0.51232(12) 0.0169(5) Uani 1 1 d . . . . .
C17 C 0.63446(9) 0.4458(3) 0.45422(11) 0.0135(5) Uani 1 1 d . . . . .
C18 C 0.58961(9) 0.4922(2) 0.42425(11) 0.0130(5) Uani 1 1 d . . . . .
C19 C 0.54741(9) 0.5655(3) 0.43708(12) 0.0142(5) Uani 1 1 d . . . . .
H19 H 0.537076 0.600570 0.475638 0.017 Uiso 1 1 calc R U . . .
C20 C 0.47780(9) 0.6469(3) 0.36908(12) 0.0144(5) Uani 1 1 d . . . . .
C21 C 0.46178(10) 0.7484(3) 0.40845(12) 0.0175(5) Uani 1 1 d . . . . .
H21 H 0.481314 0.773267 0.443090 0.021 Uiso 1 1 calc R U . . .
C22 C 0.41666(10) 0.8133(3) 0.39640(12) 0.0176(5) Uani 1 1 d . . . . .
H22 H 0.404597 0.881868 0.423352 0.021 Uiso 1 1 calc R U . . .
C23 C 0.38927(10) 0.7776(3) 0.34489(12) 0.0170(5) Uani 1 1 d . . . . .
C24 C 0.40664(10) 0.6779(3) 0.30486(13) 0.0186(5) Uani 1 1 d . . . . .
H24 H 0.387836 0.655151 0.269337 0.022 Uiso 1 1 calc R U . . .
C25 C 0.45130(10) 0.6121(3) 0.31689(12) 0.0170(5) Uani 1 1 d . . . . .
H25 H 0.463602 0.544047 0.289810 0.020 Uiso 1 1 calc R U . . .
C26 C 0.3397(5) 0.8406(16) 0.3299(8) 0.0228(8) Uani 0.44(4) 1 d D . P A 1
F1 F 0.3376(11) 0.900(3) 0.2759(10) 0.064(5) Uani 0.44(4) 1 d D . P A 1
F2 F 0.3024(6) 0.7504(14) 0.3285(8) 0.041(3) Uani 0.44(4) 1 d D . P A 1
F3 F 0.3250(8) 0.933(2) 0.3695(12) 0.069(5) Uani 0.44(4) 1 d D . P A 1
C26B C 0.3399(4) 0.8466(13) 0.3343(6) 0.0228(8) Uani 0.56(4) 1 d D . P A 2
F1B F 0.3417(9) 0.9355(19) 0.2896(8) 0.066(3) Uani 0.56(4) 1 d D . P A 2
F2B F 0.3054(5) 0.7553(12) 0.3182(7) 0.049(3) Uani 0.56(4) 1 d D . P A 2
F3B F 0.3229(6) 0.9116(14) 0.3828(5) 0.038(2) Uani 0.56(4) 1 d D . P A 2
P30 P 0.45541(3) 1.21511(7) 0.41297(3) 0.01814(14) Uani 1 1 d . . . . .
F31 F 0.47829(7) 1.06729(19) 0.41660(11) 0.0453(5) Uani 1 1 d . . . . .
F32 F 0.40508(6) 1.1563(2) 0.38405(8) 0.0312(4) Uani 1 1 d . . . . .
F33 F 0.43201(8) 1.1966(2) 0.48007(8) 0.0431(5) Uani 1 1 d . . . . .
F34 F 0.43277(8) 1.36576(19) 0.41062(10) 0.0434(5) Uani 1 1 d . . . . .
F35 F 0.50574(7) 1.27657(18) 0.44291(8) 0.0331(4) Uani 1 1 d . . . . .
F36 F 0.47875(6) 1.2374(2) 0.34659(8) 0.0352(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os1 N2 2.064(2) . ?
Os1 N1 2.112(2) . ?
Os1 C2 2.173(3) . ?
Os1 C6 2.189(3) . ?
Os1 C3 2.195(3) . ?
Os1 C5 2.208(2) . ?
Os1 C4 2.219(3) . ?
Os1 C1 2.219(3) . ?
Os1 Cl1 2.3949(7) . ?
N1 C17 1.322(3) . ?
N1 C11 1.398(3) . ?
C1 C2 1.418(4) . ?
C1 C6 1.434(4) . ?
C1 C7 1.512(4) . ?
N2 N3 1.311(3) . ?
N2 C18 1.366(3) . ?
C2 C3 1.416(4) . ?
C2 H2 1.0000 . ?
N3 N4 1.350(3) . ?
C3 C4 1.413(4) . ?
C3 H3 1.0000 . ?
N4 C19 1.355(3) . ?
N4 C20 1.433(3) . ?
C4 C5 1.427(4) . ?
C4 C10 1.499(4) . ?
C5 C6 1.415(4) . ?
C5 H5 1.0000 . ?
C6 H6 1.0000 . ?
S1 C17 1.717(3) . ?
S1 C16 1.738(3) . ?
C7 C9 1.516(5) . ?
C7 C8 1.533(4) . ?
C7 H7 1.0000 . ?
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 C16 1.399(4) . ?
C11 C12 1.400(4) . ?
C12 C13 1.381(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(4) . ?
C15 H15 0.9500 . ?
C17 C18 1.438(3) . ?
C18 C19 1.366(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(4) . ?
C20 C25 1.384(4) . ?
C21 C22 1.388(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(4) . ?
C23 C26 1.497(11) . ?
C23 C26B 1.499(9) . ?
C24 C25 1.381(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 F3 1.314(11) . ?
C26 F1 1.316(12) . ?
C26 F2 1.332(11) . ?
C26B F1B 1.310(9) . ?
C26B F3B 1.316(9) . ?
C26B F2B 1.334(9) . ?
P30 F31 1.5766(19) . ?
P30 F36 1.5915(18) . ?
P30 F32 1.5928(18) . ?
P30 F34 1.5986(19) . ?
P30 F33 1.6019(19) . ?
P30 F35 1.6113(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Os1 N1 75.15(8) . . ?
N2 Os1 C2 91.06(9) . . ?
N1 Os1 C2 131.57(10) . . ?
N2 Os1 C6 142.23(9) . . ?
N1 Os1 C6 95.56(9) . . ?
C2 Os1 C6 67.61(10) . . ?
N2 Os1 C3 102.53(9) . . ?
N1 Os1 C3 169.40(10) . . ?
C2 Os1 C3 37.83(11) . . ?
C6 Os1 C3 79.91(10) . . ?
N2 Os1 C5 169.85(9) . . ?
N1 Os1 C5 114.46(9) . . ?
C2 Os1 C5 80.07(10) . . ?
C6 Os1 C5 37.55(10) . . ?
C3 Os1 C5 67.41(10) . . ?
N2 Os1 C4 133.98(9) . . ?
N1 Os1 C4 148.89(9) . . ?
C2 Os1 C4 68.02(11) . . ?
C6 Os1 C4 67.92(10) . . ?
C3 Os1 C4 37.34(10) . . ?
C5 Os1 C4 37.60(9) . . ?
N2 Os1 C1 107.24(9) . . ?
N1 Os1 C1 102.16(9) . . ?
C2 Os1 C1 37.66(11) . . ?
C6 Os1 C1 37.96(10) . . ?
C3 Os1 C1 68.39(11) . . ?
C5 Os1 C1 68.48(10) . . ?
C4 Os1 C1 81.21(10) . . ?
N2 Os1 Cl1 83.98(6) . . ?
N1 Os1 Cl1 81.96(6) . . ?
C2 Os1 Cl1 143.52(8) . . ?
C6 Os1 Cl1 131.71(7) . . ?
C3 Os1 Cl1 108.24(8) . . ?
C5 Os1 Cl1 100.19(7) . . ?
C4 Os1 Cl1 89.85(8) . . ?
C1 Os1 Cl1 168.67(7) . . ?
C17 N1 C11 110.9(2) . . ?
C17 N1 Os1 117.31(17) . . ?
C11 N1 Os1 131.62(17) . . ?
C2 C1 C6 116.6(3) . . ?
C2 C1 C7 120.6(3) . . ?
C6 C1 C7 122.7(3) . . ?
C2 C1 Os1 69.42(15) . . ?
C6 C1 Os1 69.87(15) . . ?
C7 C1 Os1 131.29(19) . . ?
N3 N2 C18 110.9(2) . . ?
N3 N2 Os1 130.40(16) . . ?
C18 N2 Os1 118.73(16) . . ?
C3 C2 C1 122.1(3) . . ?
C3 C2 Os1 71.93(15) . . ?
C1 C2 Os1 72.92(16) . . ?
C3 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
Os1 C2 H2 118.4 . . ?
N2 N3 N4 105.19(19) . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 Os1 72.22(15) . . ?
C2 C3 Os1 70.24(15) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
Os1 C3 H3 119.1 . . ?
N3 N4 C19 112.0(2) . . ?
N3 N4 C20 119.7(2) . . ?
C19 N4 C20 128.3(2) . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 C10 120.6(3) . . ?
C5 C4 C10 120.5(3) . . ?
C3 C4 Os1 70.44(15) . . ?
C5 C4 Os1 70.81(14) . . ?
C10 C4 Os1 127.8(2) . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 Os1 70.47(14) . . ?
C4 C5 Os1 71.59(15) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
Os1 C5 H5 119.3 . . ?
C5 C6 C1 121.9(2) . . ?
C5 C6 Os1 71.98(15) . . ?
C1 C6 Os1 72.17(15) . . ?
C5 C6 H6 118.5 . . ?
C1 C6 H6 118.5 . . ?
Os1 C6 H6 118.5 . . ?
C17 S1 C16 89.02(12) . . ?
C1 C7 C9 114.1(3) . . ?
C1 C7 C8 109.2(3) . . ?
C9 C7 C8 110.7(3) . . ?
C1 C7 H7 107.5 . . ?
C9 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
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 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C16 113.2(2) . . ?
N1 C11 C12 126.4(2) . . ?
C16 C11 C12 120.4(2) . . ?
C13 C12 C11 117.8(2) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C12 C13 C14 121.6(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 117.7(2) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
C15 C16 C11 121.4(2) . . ?
C15 C16 S1 127.8(2) . . ?
C11 C16 S1 110.69(19) . . ?
N1 C17 C18 115.7(2) . . ?
N1 C17 S1 116.08(19) . . ?
C18 C17 S1 128.10(19) . . ?
C19 C18 N2 107.4(2) . . ?
C19 C18 C17 139.5(2) . . ?
N2 C18 C17 113.0(2) . . ?
N4 C19 C18 104.5(2) . . ?
N4 C19 H19 127.7 . . ?
C18 C19 H19 127.7 . . ?
C21 C20 C25 122.1(2) . . ?
C21 C20 N4 118.9(2) . . ?
C25 C20 N4 119.0(2) . . ?
C20 C21 C22 118.8(2) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.7(2) . . ?
C22 C23 C26 122.6(7) . . ?
C24 C23 C26 116.6(7) . . ?
C22 C23 C26B 118.3(6) . . ?
C24 C23 C26B 120.9(6) . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C20 118.8(2) . . ?
C24 C25 H25 120.6 . . ?
C20 C25 H25 120.6 . . ?
F3 C26 F1 105.7(11) . . ?
F3 C26 F2 104.7(11) . . ?
F1 C26 F2 103.9(11) . . ?
F3 C26 C23 114.0(15) . . ?
F1 C26 C23 114.5(18) . . ?
F2 C26 C23 113.0(14) . . ?
F1B C26B F3B 106.8(9) . . ?
F1B C26B F2B 106.1(10) . . ?
F3B C26B F2B 107.5(9) . . ?
F1B C26B C23 112.5(14) . . ?
F3B C26B C23 113.5(11) . . ?
F2B C26B C23 110.2(10) . . ?
F31 P30 F36 91.17(12) . . ?
F31 P30 F32 90.73(11) . . ?
F36 P30 F32 91.13(10) . . ?
F31 P30 F34 178.80(14) . . ?
F36 P30 F34 89.53(11) . . ?
F32 P30 F34 90.22(11) . . ?
F31 P30 F33 90.05(13) . . ?
F36 P30 F33 178.60(12) . . ?
F32 P30 F33 89.53(10) . . ?
F34 P30 F33 89.23(12) . . ?
F31 P30 F35 90.07(11) . . ?
F36 P30 F35 89.47(10) . . ?
F32 P30 F35 178.98(11) . . ?
F34 P30 F35 88.96(11) . . ?
F33 P30 F35 89.84(10) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C19 H19 F33 0.95 2.36 3.004(3) 124.5 5_676 yes
C19 H19 F35 0.95 2.43 3.358(3) 164.4 5_676 yes

_refine_diff_density_max         2.033
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.076



