# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_rn3
_database_code_depnum_ccdc_archive 'CCDC 2067332'
loop_
_audit_author_name
_audit_author_address
'Guy Clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2021-03-01 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;
_audit_creation_date             2021-02-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H28 Br N4 Os, F6 P'
_chemical_formula_sum            'C23 H28 Br F6 N4 Os P'
_chemical_formula_weight         775.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 F6 P Br Os'
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3437(2)
_cell_length_b                   12.5387(4)
_cell_length_c                   12.6785(3)
_cell_angle_alpha                85.454(3)
_cell_angle_beta                 79.477(2)
_cell_angle_gamma                82.453(3)
_cell_volume                     1290.73(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6763
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4390
_cell_measurement_theta_min      3.5050
_shelx_estimated_absorpt_T_max   0.458
_shelx_estimated_absorpt_T_min   0.109
_exptl_absorpt_coefficient_mu    6.613
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             748
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -7 13 0.2038
7 15 7 0.3379
3 -15 7 0.3614
-9 0 8 0.1450
9 -1 -8 0.0263
-4 14 6 0.4037
2 -17 -4 0.4304
-11 0 -8 0.1361
9 -9 2 0.2360
-11 1 -7 0.1246
0 1 18 0.0837

_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.14
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.1788 -7.4390 12.5500 0.0785 -0.9197 0.4162
7.0675 14.9423 7.1232 0.0069 -0.5333 -0.8583
3.1262 -15.3733 7.4935 0.0346 -0.5760 0.8687
-8.8919 -0.1929 8.3703 0.9342 0.2623 0.1147
8.8934 -0.8171 -8.3966 -0.9432 -0.2705 -0.0584
-3.9536 14.0148 5.5355 0.6074 0.1823 -0.7297
1.9850 -17.0935 -3.5321 -0.4170 -0.1563 0.9256
-11.1015 0.2445 -7.5684 0.3385 0.9292 0.0376
9.0497 -9.1939 2.4053 -0.5188 -0.7129 0.4560
-11.0898 1.2274 -6.5408 0.3927 0.9032 -0.0130
0.2350 0.5238 18.0475 0.8224 -0.6081 0.0475

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12085
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         30.513
_diffrn_reflns_theta_min         3.151
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     37.00  64.00   1.00   10.00    --   14.47 179.00-180.00   27
  2  ω    -11.00  67.00   1.00   10.00    --   14.47  38.00   0.00   78
  3  ω    -63.00  61.00   1.00   10.00    --   14.47 -19.00 150.00  124
  4  ω   -105.00 -77.00   1.00   10.00    --  -15.41-179.00  90.00   28
  5  ω    -95.00 -56.00   1.00   10.00    --  -15.41-179.00 -60.00   39
  6  ω    -22.00  27.00   1.00   10.00    --  -15.41 -99.00  60.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0617830000
_diffrn_orient_matrix_UB_12      0.0076831000
_diffrn_orient_matrix_UB_13      0.0461501000
_diffrn_orient_matrix_UB_21      -0.0609030000
_diffrn_orient_matrix_UB_22      0.0089213000
_diffrn_orient_matrix_UB_23      -0.0331584000
_diffrn_orient_matrix_UB_31      -0.0075895000
_diffrn_orient_matrix_UB_32      -0.0559293000
_diffrn_orient_matrix_UB_33      0.0043535000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6634
_reflns_number_total             6943
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.02
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.578
_refine_diff_density_min         -2.552
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6943
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²+0.4968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0848
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18), C19(H19), C21(H21), C22(H22), C24(H24)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.84806(2) 0.67848(2) 0.23946(2) 0.01358(5) Uani 1 1 d . . . . .
Br1 Br 0.93679(4) 0.57178(3) 0.39876(3) 0.01848(8) Uani 1 1 d . . . . .
N1 N 0.6164(4) 0.6587(2) 0.3226(2) 0.0169(6) Uani 1 1 d . . . . .
C2 C 0.5361(5) 0.5718(3) 0.3224(3) 0.0213(7) Uani 1 1 d . . . . .
H2 H 0.581412 0.516854 0.274324 0.026 Uiso 1 1 calc R . . . .
C3 C 0.3892(5) 0.5617(3) 0.3909(3) 0.0240(8) Uani 1 1 d . . . . .
H3 H 0.332970 0.501005 0.388627 0.029 Uiso 1 1 calc R . . . .
C4 C 0.3233(5) 0.6408(3) 0.4635(4) 0.0256(8) Uani 1 1 d . . . . .
H4 H 0.223245 0.633902 0.511707 0.031 Uiso 1 1 calc R . . . .
C5 C 0.4062(5) 0.7298(3) 0.4643(3) 0.0209(7) Uani 1 1 d . . . . .
H5 H 0.363885 0.784948 0.512560 0.025 Uiso 1 1 calc R . . . .
C6 C 0.5531(4) 0.7361(3) 0.3924(3) 0.0173(7) Uani 1 1 d . . . . .
N7 N 0.6419(4) 0.8210(2) 0.3954(3) 0.0184(6) Uani 1 1 d . . . . .
N8 N 0.7854(4) 0.8057(2) 0.3336(2) 0.0147(5) Uani 1 1 d . . . . .
C9 C 0.8875(4) 0.8867(3) 0.3371(3) 0.0161(6) Uani 1 1 d . . . . .
C10 C 0.8223(5) 0.9943(3) 0.3511(3) 0.0196(7) Uani 1 1 d . . . . .
H10 H 0.707239 1.014163 0.357412 0.024 Uiso 1 1 calc R . . . .
C11 C 0.9234(5) 1.0717(3) 0.3557(3) 0.0200(7) Uani 1 1 d . . . . .
H11 H 0.878001 1.144988 0.361334 0.024 Uiso 1 1 calc R . . . .
C12 C 1.0941(5) 1.0432(3) 0.3521(3) 0.0175(7) Uani 1 1 d . . . . .
C13 C 1.1582(5) 0.9329(3) 0.3385(3) 0.0178(7) Uani 1 1 d . . . . .
H13 H 1.272344 0.911425 0.335608 0.021 Uiso 1 1 calc R . . . .
C14 C 1.0567(4) 0.8575(3) 0.3297(3) 0.0182(7) Uani 1 1 d . . . . .
H14 H 1.101738 0.784837 0.318399 0.022 Uiso 1 1 calc R . . . .
N15 N 1.1948(4) 1.1167(2) 0.3608(3) 0.0206(6) Uani 1 1 d . . . . .
C16 C 1.3693(5) 1.0846(3) 0.3578(3) 0.0232(8) Uani 1 1 d . . . . .
H16A H 1.384920 1.027491 0.413717 0.035 Uiso 1 1 calc GR . . . .
H16B H 1.421702 1.146795 0.370538 0.035 Uiso 1 1 calc GR . . . .
H16C H 1.418961 1.057849 0.287269 0.035 Uiso 1 1 calc GR . . . .
C17 C 1.1293(6) 1.2300(3) 0.3744(4) 0.0288(9) Uani 1 1 d . . . . .
H17A H 1.070239 1.256658 0.315671 0.043 Uiso 1 1 calc GR . . . .
H17B H 1.219892 1.272712 0.373501 0.043 Uiso 1 1 calc GR . . . .
H17C H 1.053868 1.236475 0.443214 0.043 Uiso 1 1 calc GR . . . .
C18 C 1.0189(5) 0.7568(3) 0.1130(3) 0.0207(7) Uani 1 1 d . . . . .
H18 H 1.066302 0.820715 0.131338 0.025 Uiso 1 1 calc R . . . .
C19 C 1.0952(5) 0.6535(3) 0.1384(3) 0.0215(7) Uani 1 1 d . . . . .
H19 H 1.194961 0.646228 0.172983 0.026 Uiso 1 1 calc R . . . .
C20 C 1.0183(5) 0.5601(3) 0.1296(3) 0.0214(7) Uani 1 1 d . . . . .
C21 C 0.8613(5) 0.5738(3) 0.1018(3) 0.0196(7) Uani 1 1 d . . . . .
H21 H 0.796023 0.511204 0.112471 0.024 Uiso 1 1 calc R . . . .
C22 C 0.7797(5) 0.6804(3) 0.0815(3) 0.0189(7) Uani 1 1 d . . . . .
H22 H 0.660910 0.689475 0.075188 0.023 Uiso 1 1 calc R . . . .
C23 C 0.8609(5) 0.7738(3) 0.0827(3) 0.0190(7) Uani 1 1 d . . . . .
C24 C 0.7811(5) 0.8874(3) 0.0605(3) 0.0206(7) Uani 1 1 d . . . . .
H24 H 0.829026 0.936918 0.101017 0.025 Uiso 1 1 calc R . . . .
C25 C 0.8287(6) 0.9187(3) -0.0595(3) 0.0318(9) Uani 1 1 d . . . . .
H25A H 0.948600 0.909235 -0.079941 0.048 Uiso 1 1 calc GR . . . .
H25B H 0.786800 0.994241 -0.073628 0.048 Uiso 1 1 calc GR . . . .
H25C H 0.781320 0.872660 -0.101543 0.048 Uiso 1 1 calc GR . . . .
C26 C 0.5946(5) 0.9024(3) 0.0981(3) 0.0264(8) Uani 1 1 d . . . . .
H26A H 0.568683 0.873644 0.172570 0.040 Uiso 1 1 calc GR . . . .
H26B H 0.542146 0.863848 0.052008 0.040 Uiso 1 1 calc GR . . . .
H26C H 0.553787 0.979276 0.093734 0.040 Uiso 1 1 calc GR . . . .
C27 C 1.1016(6) 0.4510(3) 0.1584(4) 0.0290(9) Uani 1 1 d . . . . .
H27A H 1.211124 0.439923 0.114166 0.044 Uiso 1 1 calc GR . . . .
H27B H 1.036443 0.395363 0.145286 0.044 Uiso 1 1 calc GR . . . .
H27C H 1.111676 0.446383 0.234466 0.044 Uiso 1 1 calc GR . . . .
P10 P 0.60555(13) 0.28312(8) 0.13878(9) 0.0237(2) Uani 1 1 d . . . . .
F11 F 0.6659(4) 0.1589(2) 0.1478(4) 0.0598(10) Uani 1 1 d . . . . .
F12 F 0.5455(5) 0.4095(2) 0.1308(3) 0.0585(10) Uani 1 1 d . . . . .
F13 F 0.7906(4) 0.3109(3) 0.1158(2) 0.0425(7) Uani 1 1 d . . . . .
F14 F 0.4194(3) 0.2574(2) 0.1607(2) 0.0401(7) Uani 1 1 d . . . . .
F15 F 0.6073(4) 0.2796(3) 0.0132(2) 0.0533(9) Uani 1 1 d . . . . .
F16 F 0.6013(5) 0.2897(3) 0.2648(3) 0.0600(10) 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 Br1 2.5049(4) . ?
Os1 N1 2.062(3) . ?
Os1 N8 2.024(3) . ?
Os1 C18 2.202(4) . ?
Os1 C19 2.218(4) . ?
Os1 C20 2.283(4) . ?
Os1 C21 2.244(3) . ?
Os1 C22 2.178(3) . ?
Os1 C23 2.229(3) . ?
N1 C2 1.352(4) . ?
N1 C6 1.355(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(5) . ?
C6 N7 1.380(4) . ?
N7 N8 1.305(4) . ?
N8 C9 1.417(4) . ?
C9 C10 1.399(5) . ?
C9 C14 1.399(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.416(5) . ?
C12 C13 1.427(5) . ?
C12 N15 1.350(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(5) . ?
C14 H14 0.9500 . ?
N15 C16 1.453(5) . ?
N15 C17 1.465(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.407(5) . ?
C18 C23 1.424(5) . ?
C19 H19 1.0000 . ?
C19 C20 1.429(5) . ?
C20 C21 1.404(5) . ?
C20 C27 1.500(5) . ?
C21 H21 1.0000 . ?
C21 C22 1.445(5) . ?
C22 H22 1.0000 . ?
C22 C23 1.430(5) . ?
C23 C24 1.519(5) . ?
C24 H24 1.0000 . ?
C24 C25 1.533(5) . ?
C24 C26 1.533(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
P10 F11 1.574(3) . ?
P10 F12 1.598(3) . ?
P10 F13 1.597(3) . ?
P10 F14 1.598(3) . ?
P10 F15 1.594(3) . ?
P10 F16 1.600(3) . ?

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 Br1 83.08(8) . . ?
N1 Os1 C18 152.59(13) . . ?
N1 Os1 C19 164.12(14) . . ?
N1 Os1 C20 127.21(13) . . ?
N1 Os1 C21 100.41(13) . . ?
N1 Os1 C22 94.64(13) . . ?
N1 Os1 C23 116.40(13) . . ?
N8 Os1 Br1 87.35(8) . . ?
N8 Os1 N1 75.09(12) . . ?
N8 Os1 C18 96.56(13) . . ?
N8 Os1 C19 120.42(13) . . ?
N8 Os1 C20 156.81(13) . . ?
N8 Os1 C21 160.26(13) . . ?
N8 Os1 C22 122.36(12) . . ?
N8 Os1 C23 96.46(12) . . ?
C18 Os1 Br1 123.15(10) . . ?
C18 Os1 C19 37.11(14) . . ?
C18 Os1 C20 66.48(14) . . ?
C18 Os1 C21 78.55(14) . . ?
C18 Os1 C23 37.48(13) . . ?
C19 Os1 Br1 93.73(10) . . ?
C19 Os1 C20 36.98(14) . . ?
C19 Os1 C21 66.21(14) . . ?
C19 Os1 C23 67.83(14) . . ?
C20 Os1 Br1 89.22(9) . . ?
C21 Os1 Br1 111.44(9) . . ?
C21 Os1 C20 36.11(14) . . ?
C22 Os1 Br1 148.71(9) . . ?
C22 Os1 C18 67.42(14) . . ?
C22 Os1 C19 80.00(14) . . ?
C22 Os1 C20 67.32(14) . . ?
C22 Os1 C21 38.10(13) . . ?
C22 Os1 C23 37.85(13) . . ?
C23 Os1 Br1 160.49(10) . . ?
C23 Os1 C20 79.75(14) . . ?
C23 Os1 C21 67.95(13) . . ?
C2 N1 Os1 126.1(3) . . ?
C2 N1 C6 119.5(3) . . ?
C6 N1 Os1 113.9(2) . . ?
N1 C2 H2 119.5 . . ?
N1 C2 C3 121.0(4) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.4(4) . . ?
C6 C5 H5 120.8 . . ?
N1 C6 C5 122.1(3) . . ?
N1 C6 N7 118.4(3) . . ?
N7 C6 C5 119.4(3) . . ?
N8 N7 C6 110.7(3) . . ?
N7 N8 Os1 121.6(2) . . ?
N7 N8 C9 114.0(3) . . ?
C9 N8 Os1 124.3(2) . . ?
C10 C9 N8 121.5(3) . . ?
C14 C9 N8 119.0(3) . . ?
C14 C9 C10 119.5(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.7(3) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 117.7(3) . . ?
N15 C12 C11 121.9(3) . . ?
N15 C12 C13 120.3(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C12 N15 C16 120.5(3) . . ?
C12 N15 C17 120.4(3) . . ?
C16 N15 C17 119.1(3) . . ?
N15 C16 H16A 109.5 . . ?
N15 C16 H16B 109.5 . . ?
N15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N15 C17 H17A 109.5 . . ?
N15 C17 H17B 109.5 . . ?
N15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Os1 C18 H18 118.2 . . ?
C19 C18 Os1 72.0(2) . . ?
C19 C18 H18 118.2 . . ?
C19 C18 C23 122.5(3) . . ?
C23 C18 Os1 72.3(2) . . ?
C23 C18 H18 118.2 . . ?
Os1 C19 H19 119.5 . . ?
C18 C19 Os1 70.8(2) . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 120.3(3) . . ?
C20 C19 Os1 74.0(2) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 Os1 69.0(2) . . ?
C19 C20 C27 119.2(4) . . ?
C21 C20 Os1 70.4(2) . . ?
C21 C20 C19 118.7(3) . . ?
C21 C20 C27 121.9(4) . . ?
C27 C20 Os1 128.8(3) . . ?
Os1 C21 H21 119.0 . . ?
C20 C21 Os1 73.4(2) . . ?
C20 C21 H21 119.0 . . ?
C20 C21 C22 120.6(3) . . ?
C22 C21 Os1 68.47(19) . . ?
C22 C21 H21 119.0 . . ?
Os1 C22 H22 119.4 . . ?
C21 C22 Os1 73.4(2) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 Os1 73.03(19) . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 Os1 70.2(2) . . ?
C18 C23 C22 116.8(3) . . ?
C18 C23 C24 120.3(3) . . ?
C22 C23 Os1 69.12(19) . . ?
C22 C23 C24 122.8(3) . . ?
C24 C23 Os1 128.1(3) . . ?
C23 C24 H24 107.4 . . ?
C23 C24 C25 108.7(3) . . ?
C23 C24 C26 113.6(3) . . ?
C25 C24 H24 107.4 . . ?
C26 C24 H24 107.4 . . ?
C26 C24 C25 112.0(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F11 P10 F12 179.3(2) . . ?
F11 P10 F13 91.09(18) . . ?
F11 P10 F14 89.88(17) . . ?
F11 P10 F15 91.4(2) . . ?
F11 P10 F16 90.0(2) . . ?
F12 P10 F16 89.4(2) . . ?
F13 P10 F12 88.52(19) . . ?
F13 P10 F14 178.95(18) . . ?
F13 P10 F16 89.58(17) . . ?
F14 P10 F12 90.52(19) . . ?
F14 P10 F16 90.81(18) . . ?
F15 P10 F12 89.2(2) . . ?
F15 P10 F13 90.70(17) . . ?
F15 P10 F14 88.88(16) . . ?
F15 P10 F16 178.6(2) . . ?

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
C2 H2 F12 0.95 2.43 3.274(5) 147.8 . yes
C21 H21 F13 1.00 2.51 3.409(4) 148.8 . yes

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.030
_oxdiff_exptl_absorpt_empirical_full_min 0.570
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.8667 2114 9817 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.1333 2077 9817 nmt 0.9994 -0.0016 0.0127 -0.0013 1.0099 -0.0281 -0.0406
0.0267 1.0010

_twin_special_details            
;
Component 2 rotated by 1.9805° 
 around [0.55 0.84 0.03] (reciprocal) or [0.83 0.55 -0.12] (direct)
;
