# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_e4820a_a
_database_code_depnum_ccdc_archive 'CCDC 2392833'
loop_
_audit_author_name
_audit_author_address
kyritsakas
;University of Strasbourg
France
;
_audit_update_record             
;
2024-10-22 deposited with the CCDC.	2024-12-11 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         'C31 H23 N7 O Ru, 2(F6 P), C3 H6 O '
_chemical_formula_sum            'C34 H29 F12 N7 O2 P2 Ru'
_chemical_formula_weight         958.65

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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                   13.4931(5)
_cell_length_b                   13.8886(4)
_cell_length_c                   19.9737(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.6980(10)
_cell_angle_gamma                90
_cell_volume                     3730.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5868
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      23.51

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.610
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6922
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35303
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.108
_diffrn_reflns_theta_max         27.918
_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             8927
_reflns_number_gt                6476
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.1028P)²+7.0742P] 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         8927
_refine_ls_number_parameters     550
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1935
_refine_ls_wR_factor_gt          0.1726
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.002

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
Ru1 Ru 0.31487(3) 0.55486(2) 0.80097(2) 0.02684(13) Uani 1 1 d . . . A 1
N1 N 0.1947(3) 0.5932(3) 0.7346(2) 0.0312(8) Uani 1 1 d . . . A 1
C1 C 0.0980(4) 0.5865(4) 0.7430(3) 0.0409(11) Uani 1 1 d . . . A 1
H1 H 0.077731 0.562397 0.784220 0.049 Uiso 1 1 calc R U . A 1
C2 C 0.0258(4) 0.6140(4) 0.6926(3) 0.0465(13) Uani 1 1 d . . . A 1
H2 H -0.042660 0.607755 0.699816 0.056 Uiso 1 1 calc R U . A 1
C3 C 0.0524(4) 0.6496(4) 0.6336(3) 0.0448(13) Uani 1 1 d . . . A 1
H3 H 0.003428 0.669483 0.599534 0.054 Uiso 1 1 calc R U . A 1
C4 C 0.1528(4) 0.6565(3) 0.6239(2) 0.0353(10) Uani 1 1 d . . . A 1
N2 N 0.1867(3) 0.6935(3) 0.5661(2) 0.0433(10) Uani 1 1 d . . . A 1
H2A H 0.142230 0.712590 0.534161 0.052 Uiso 1 1 calc R U . A 1
C5 C 0.2849(4) 0.7026(4) 0.5548(3) 0.0425(12) Uani 1 1 d . . . A 1
O1 O 0.3082(4) 0.7440(3) 0.5042(2) 0.0633(12) Uani 1 1 d . . . A 1
C6 C 0.3577(4) 0.6624(4) 0.6071(3) 0.0385(11) Uani 1 1 d . . . A 1
C7 C 0.4598(4) 0.6597(4) 0.5986(3) 0.0491(13) Uani 1 1 d . . . A 1
H7 H 0.484719 0.682839 0.558489 0.059 Uiso 1 1 calc R U . A 1
C8 C 0.5232(4) 0.6229(4) 0.6497(3) 0.0472(13) Uani 1 1 d . . . A 1
H8 H 0.592465 0.619079 0.644763 0.057 Uiso 1 1 calc R U . A 1
C9 C 0.4858(4) 0.5914(4) 0.7085(3) 0.0407(11) Uani 1 1 d . . . A 1
H9 H 0.530927 0.567897 0.743754 0.049 Uiso 1 1 calc R U . A 1
N3 N 0.3882(3) 0.5929(3) 0.7175(2) 0.0312(8) Uani 1 1 d . . . A 1
C10 C 0.3261(3) 0.6284(3) 0.6659(2) 0.0314(9) Uani 1 1 d . . . A 1
C11 C 0.2219(3) 0.6262(3) 0.6757(2) 0.0298(9) Uani 1 1 d . . . A 1
N4 N 0.3467(3) 0.6918(3) 0.8377(2) 0.0331(8) Uani 1 1 d . . . A 1
C12 C 0.2929(4) 0.7711(4) 0.8242(3) 0.0449(12) Uani 1 1 d . . . A 1
H12 H 0.232875 0.765948 0.796048 0.054 Uiso 1 1 calc R U . A 1
C13 C 0.3215(5) 0.8611(4) 0.8497(3) 0.0549(15) Uani 1 1 d . . . A 1
H13 H 0.280507 0.915921 0.840416 0.066 Uiso 1 1 calc R U . A 1
C14 C 0.4099(5) 0.8692(4) 0.8885(3) 0.0545(15) Uani 1 1 d . . . A 1
H14 H 0.431739 0.930177 0.905392 0.065 Uiso 1 1 calc R U . A 1
C15 C 0.4668(4) 0.7882(4) 0.9027(3) 0.0444(12) Uani 1 1 d . . . A 1
H15 H 0.528222 0.792780 0.929456 0.053 Uiso 1 1 calc R U . A 1
C16 C 0.4333(3) 0.6999(3) 0.8776(2) 0.0330(10) Uani 1 1 d . . . A 1
C17 C 0.4851(3) 0.6092(4) 0.8931(2) 0.0354(10) Uani 1 1 d . . . A 1
C18 C 0.5722(4) 0.6025(5) 0.9349(3) 0.0501(14) Uani 1 1 d . . . A 1
H18 H 0.602403 0.658779 0.954404 0.060 Uiso 1 1 calc R U . A 1
C19 C 0.6143(5) 0.5139(5) 0.9478(4) 0.0641(18) Uani 1 1 d . . . A 1
H19 H 0.674033 0.508249 0.976157 0.077 Uiso 1 1 calc R U . A 1
C20 C 0.5695(5) 0.4336(5) 0.9194(4) 0.0609(18) Uani 1 1 d . . . A 1
H20 H 0.596912 0.371609 0.928830 0.073 Uiso 1 1 calc R U . A 1
C21 C 0.4844(4) 0.4437(4) 0.8770(3) 0.0460(13) Uani 1 1 d . . . A 1
H21 H 0.454299 0.387750 0.856994 0.055 Uiso 1 1 calc R U . A 1
N5 N 0.4423(3) 0.5297(3) 0.8631(2) 0.0311(8) Uani 1 1 d . . . A 1
N6 N 0.2294(3) 0.5123(3) 0.87605(19) 0.0290(8) Uani 1 1 d . . . A 1
C22 C 0.1951(4) 0.5708(4) 0.9231(2) 0.0363(11) Uani 1 1 d . . . A 1
H22 H 0.209836 0.637591 0.921921 0.044 Uiso 1 1 calc R U . A 1
C23 C 0.1393(4) 0.5363(4) 0.9728(3) 0.0423(12) Uani 1 1 d . . . A 1
H23 H 0.115346 0.579397 1.004682 0.051 Uiso 1 1 calc R U . A 1
C24 C 0.1184(4) 0.4394(4) 0.9761(3) 0.0475(14) Uani 1 1 d . . . A 1
H24 H 0.081333 0.414516 1.010616 0.057 Uiso 1 1 calc R U . A 1
C25 C 0.1529(4) 0.3793(4) 0.9279(3) 0.0427(12) Uani 1 1 d . . . A 1
H25 H 0.139881 0.312160 0.929063 0.051 Uiso 1 1 calc R U . A 1
C26 C 0.2067(3) 0.4175(3) 0.8776(2) 0.0325(10) Uani 1 1 d . . . A 1
C27 C 0.2413(3) 0.3612(3) 0.8220(2) 0.0315(10) Uani 1 1 d . . . A 1
C28 C 0.2249(4) 0.2626(4) 0.8140(3) 0.0436(12) Uani 1 1 d . . . A 1
H28 H 0.191222 0.227437 0.846040 0.052 Uiso 1 1 calc R U . A 1
C29 C 0.2584(4) 0.2167(4) 0.7585(3) 0.0481(14) Uani 1 1 d . . . A 1
H29 H 0.248436 0.149514 0.752341 0.058 Uiso 1 1 calc R U . A 1
C30 C 0.3059(4) 0.2691(4) 0.7127(3) 0.0477(13) Uani 1 1 d . . . A 1
H30 H 0.328191 0.238702 0.674020 0.057 Uiso 1 1 calc R U . A 1
C31 C 0.3212(4) 0.3659(4) 0.7232(3) 0.0422(12) Uani 1 1 d . . . A 1
H31 H 0.354826 0.401501 0.691347 0.051 Uiso 1 1 calc R U . A 1
N7 N 0.2901(3) 0.4121(3) 0.7770(2) 0.0312(8) Uani 1 1 d . . . A 1
P1 P 0.26884(11) 0.39414(11) 0.49845(8) 0.0470(4) Uani 1 1 d . . . B 1
F1 F 0.3228(3) 0.3034(3) 0.4660(2) 0.0782(12) Uani 1 1 d . . . B 1
F2 F 0.2193(4) 0.4823(4) 0.5262(4) 0.148(3) Uani 1 1 d . . . B 1
F3 F 0.3771(4) 0.4371(4) 0.5127(5) 0.153(4) Uani 1 1 d . . . B 1
F4 F 0.2776(5) 0.3366(6) 0.5636(3) 0.149(3) Uani 1 1 d . . . B 1
F5 F 0.1653(3) 0.3512(4) 0.4758(3) 0.0967(17) Uani 1 1 d . . . B 1
F6 F 0.2654(5) 0.4417(5) 0.4257(4) 0.154(3) Uani 1 1 d . . . B 1
P2 P 0.1522(2) 0.94066(14) 0.67981(10) 0.0835(8) Uani 1 1 d D . . C 1
F7 F 0.2427(6) 0.8610(6) 0.6801(5) 0.115(3) Uani 0.658(9) 1 d D . P C 1
F8 F 0.0875(11) 0.8654(8) 0.7290(5) 0.194(8) Uani 0.658(9) 1 d D . P C 1
F9 F 0.0915(6) 0.8779(5) 0.6152(3) 0.084(2) Uani 0.658(9) 1 d D . P C 1
F10 F 0.0573(8) 1.0182(8) 0.6738(6) 0.164(6) Uani 0.658(9) 1 d D . P C 1
F11 F 0.2063(8) 1.0108(7) 0.6274(5) 0.128(4) Uani 0.658(9) 1 d D . P C 1
F12 F 0.2033(11) 0.9924(5) 0.7458(5) 0.186(8) Uani 0.658(9) 1 d D . P C 1
O2 O 1.0387(4) 0.7504(3) 0.4645(2) 0.0690(13) Uani 1 1 d . . . . .
C32 C 1.0129(5) 0.6979(5) 0.4169(3) 0.0559(15) Uani 1 1 d . . . . .
C33 C 1.0417(8) 0.5964(6) 0.4170(5) 0.111(4) Uani 1 1 d . . . . .
H33A H 1.114008 0.591109 0.426154 0.167 Uiso 1 1 calc R U . . .
H33B H 1.021767 0.567990 0.373047 0.167 Uiso 1 1 calc R U . . .
H33C H 1.008794 0.562093 0.451868 0.167 Uiso 1 1 calc R U . . .
C34 C 0.9499(8) 0.7332(7) 0.3597(5) 0.108(3) Uani 1 1 d . . . . .
H34A H 0.923643 0.796701 0.370171 0.162 Uiso 1 1 calc R U . . .
H34B H 0.894544 0.688336 0.349644 0.162 Uiso 1 1 calc R U . . .
H34C H 0.988930 0.738226 0.320548 0.162 Uiso 1 1 calc R U . . .
F7A F 0.1958(13) 0.8868(12) 0.6109(6) 0.126(4) Uani 0.342(9) 1 d D . P C 2
F10A F 0.2876(10) 0.9387(14) 0.7110(8) 0.126(4) Uani 0.342(9) 1 d D . P C 2
F9A F 0.1449(14) 1.0121(14) 0.7478(8) 0.126(4) Uani 0.342(9) 1 d D . P C 2
F8A F 0.0488(11) 0.9636(14) 0.6501(8) 0.126(4) Uani 0.342(9) 1 d D . P C 2
F11A F 0.1361(15) 0.8452(12) 0.7170(9) 0.126(4) Uani 0.342(9) 1 d D . P C 2
F12A F 0.1959(15) 1.0526(12) 0.6405(9) 0.126(4) Uani 0.342(9) 1 d D . P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N6 2.053(4) . ?
Ru1 N7 2.060(4) . ?
Ru1 N5 2.066(4) . ?
Ru1 N4 2.071(4) . ?
Ru1 N3 2.076(4) . ?
Ru1 N1 2.078(4) . ?
N1 C1 1.331(6) . ?
N1 C11 1.342(6) . ?
C1 C2 1.395(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.354(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(7) . ?
C3 H3 0.9500 . ?
C4 N2 1.378(7) . ?
C4 C11 1.399(6) . ?
N2 C5 1.368(7) . ?
N2 H2A 0.8800 . ?
C5 O1 1.225(6) . ?
C5 C6 1.482(7) . ?
C6 C10 1.367(7) . ?
C6 C7 1.402(8) . ?
C7 C8 1.375(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(8) . ?
C8 H8 0.9500 . ?
C9 N3 1.344(6) . ?
C9 H9 0.9500 . ?
N3 C10 1.366(6) . ?
C10 C11 1.437(7) . ?
N4 C12 1.335(6) . ?
N4 C16 1.364(6) . ?
C12 C13 1.392(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.373(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.461(7) . ?
C17 N5 1.363(6) . ?
C17 C18 1.388(7) . ?
C18 C19 1.371(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.368(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(8) . ?
C20 H20 0.9500 . ?
C21 N5 1.342(6) . ?
C21 H21 0.9500 . ?
N6 C22 1.352(6) . ?
N6 C26 1.353(6) . ?
C22 C23 1.378(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.464(7) . ?
C27 N7 1.356(6) . ?
C27 C28 1.395(7) . ?
C28 C29 1.386(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.369(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(7) . ?
C30 H30 0.9500 . ?
C31 N7 1.349(6) . ?
C31 H31 0.9500 . ?
P1 F2 1.521(5) . ?
P1 F4 1.524(5) . ?
P1 F5 1.551(4) . ?
P1 F3 1.582(5) . ?
P1 F6 1.594(6) . ?
P1 F1 1.617(4) . ?
P2 F12 1.607(7) . ?
P2 F11 1.644(8) . ?
P2 F7 1.648(7) . ?
P2 F10 1.670(8) . ?
P2 F9 1.710(6) . ?
P2 F8 1.720(8) . ?
O2 C32 1.226(7) . ?
C32 C34 1.453(10) . ?
C32 C33 1.462(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
N6 Ru1 N7 78.61(16) . . ?
N6 Ru1 N5 90.16(15) . . ?
N7 Ru1 N5 95.04(15) . . ?
N6 Ru1 N4 96.79(15) . . ?
N7 Ru1 N4 172.30(15) . . ?
N5 Ru1 N4 78.68(15) . . ?
N6 Ru1 N3 173.55(15) . . ?
N7 Ru1 N3 97.87(16) . . ?
N5 Ru1 N3 95.56(15) . . ?
N4 Ru1 N3 87.27(16) . . ?
N6 Ru1 N1 94.79(15) . . ?
N7 Ru1 N1 89.72(15) . . ?
N5 Ru1 N1 173.72(15) . . ?
N4 Ru1 N1 96.87(15) . . ?
N3 Ru1 N1 79.71(16) . . ?
C1 N1 C11 118.3(4) . . ?
C1 N1 Ru1 128.6(4) . . ?
C11 N1 Ru1 113.0(3) . . ?
N1 C1 C2 121.6(5) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 120.5(5) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 118.6(5) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
N2 C4 C3 122.6(5) . . ?
N2 C4 C11 119.0(5) . . ?
C3 C4 C11 118.4(5) . . ?
C5 N2 C4 124.5(4) . . ?
C5 N2 H2A 117.8 . . ?
C4 N2 H2A 117.8 . . ?
O1 C5 N2 119.7(5) . . ?
O1 C5 C6 123.9(5) . . ?
N2 C5 C6 116.4(4) . . ?
C10 C6 C7 118.2(5) . . ?
C10 C6 C5 120.0(5) . . ?
C7 C6 C5 121.8(5) . . ?
C8 C7 C6 118.5(5) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C9 120.0(5) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
N3 C9 C8 122.5(5) . . ?
N3 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 N3 C10 116.8(4) . . ?
C9 N3 Ru1 129.8(4) . . ?
C10 N3 Ru1 113.2(3) . . ?
N3 C10 C6 123.9(4) . . ?
N3 C10 C11 115.9(4) . . ?
C6 C10 C11 120.2(4) . . ?
N1 C11 C4 122.5(4) . . ?
N1 C11 C10 117.9(4) . . ?
C4 C11 C10 119.6(4) . . ?
C12 N4 C16 118.4(4) . . ?
C12 N4 Ru1 126.3(4) . . ?
C16 N4 Ru1 115.2(3) . . ?
N4 C12 C13 122.5(5) . . ?
N4 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C14 C13 C12 118.8(5) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 119.6(5) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 119.1(5) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
N4 C16 C15 121.6(5) . . ?
N4 C16 C17 115.1(4) . . ?
C15 C16 C17 123.3(5) . . ?
N5 C17 C18 121.2(5) . . ?
N5 C17 C16 115.3(4) . . ?
C18 C17 C16 123.5(5) . . ?
C19 C18 C17 119.4(6) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 119.5(5) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 119.3(6) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
N5 C21 C20 122.4(5) . . ?
N5 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C21 N5 C17 118.2(4) . . ?
C21 N5 Ru1 126.3(3) . . ?
C17 N5 Ru1 115.5(3) . . ?
C22 N6 C26 118.6(4) . . ?
C22 N6 Ru1 125.4(3) . . ?
C26 N6 Ru1 116.0(3) . . ?
N6 C22 C23 122.0(5) . . ?
N6 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C24 C23 C22 120.0(5) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 118.3(5) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
C24 C25 C26 119.9(5) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
N6 C26 C25 121.3(5) . . ?
N6 C26 C27 114.6(4) . . ?
C25 C26 C27 124.1(5) . . ?
N7 C27 C28 121.1(5) . . ?
N7 C27 C26 115.3(4) . . ?
C28 C27 C26 123.6(5) . . ?
C29 C28 C27 119.0(5) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C30 C29 C28 119.5(5) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 119.3(5) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
N7 C31 C30 122.4(5) . . ?
N7 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C31 N7 C27 118.7(4) . . ?
C31 N7 Ru1 126.1(4) . . ?
C27 N7 Ru1 115.2(3) . . ?
F2 P1 F4 96.7(4) . . ?
F2 P1 F5 90.2(3) . . ?
F4 P1 F5 93.0(4) . . ?
F2 P1 F3 93.3(3) . . ?
F4 P1 F3 92.2(5) . . ?
F5 P1 F3 173.4(4) . . ?
F2 P1 F6 91.0(4) . . ?
F4 P1 F6 172.3(4) . . ?
F5 P1 F6 86.3(4) . . ?
F3 P1 F6 88.0(5) . . ?
F2 P1 F1 177.4(4) . . ?
F4 P1 F1 85.8(3) . . ?
F5 P1 F1 90.4(2) . . ?
F3 P1 F1 85.8(3) . . ?
F6 P1 F1 86.5(3) . . ?
F12 P2 F11 94.2(6) . . ?
F12 P2 F7 91.6(5) . . ?
F11 P2 F7 91.8(5) . . ?
F12 P2 F10 92.6(5) . . ?
F11 P2 F10 87.2(5) . . ?
F7 P2 F10 175.7(5) . . ?
F12 P2 F9 173.9(5) . . ?
F11 P2 F9 91.8(5) . . ?
F7 P2 F9 88.3(4) . . ?
F10 P2 F9 87.6(5) . . ?
F12 P2 F8 90.4(5) . . ?
F11 P2 F8 175.0(6) . . ?
F7 P2 F8 90.0(6) . . ?
F10 P2 F8 90.6(6) . . ?
F9 P2 F8 83.6(4) . . ?
O2 C32 C34 121.4(7) . . ?
O2 C32 C33 120.9(7) . . ?
C34 C32 C33 117.7(7) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_refine_diff_density_max         1.321
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.126



####################################################################### 
# 
# 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_en_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2392834'
loop_
_audit_author_name
_audit_author_address
kyritsakas
;University of Strasbourg
France
;
_audit_update_record             
;
2024-10-22 deposited with the CCDC.	2024-12-11 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         'C25 H22 N5 O Pt, F6 P, C3 H7 N O,solvent'
_chemical_formula_sum            'C28 H29 F6 N6 O2 P Pt'
_chemical_formula_weight         821.63

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'
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'
O O 0.0106 0.0060 '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'
Pt Pt -1.7033 8.3905 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   6.6613(4)
_cell_length_b                   16.7503(10)
_cell_length_c                   32.2265(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3595.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9889
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      25.30

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    4.009
_shelx_estimated_absorpt_T_min   0.604
_shelx_estimated_absorpt_T_max   0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            106407
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.252
_diffrn_reflns_theta_max         27.958
_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             8610
_reflns_number_gt                7580
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.765
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.0376P)²+22.6705P] 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_abs_structure_details 
;
 Flack x determined using 2889 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.089(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8610
_refine_ls_number_parameters     375
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1337
_refine_ls_wR_factor_gt          0.1292
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.008

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
Pt1 Pt 0.04011(6) 0.67565(3) 0.93966(2) 0.04841(15) Uani 1 1 d . . . . .
N1 N 0.0487(15) 0.7959(6) 0.9487(4) 0.056(3) Uani 1 1 d . . . . .
C1 C 0.053(2) 0.8529(8) 0.9196(6) 0.069(4) Uani 1 1 d . . . . .
H1 H 0.051153 0.838385 0.891144 0.083 Uiso 1 1 calc R U . . .
C2 C 0.0609(18) 0.9364(6) 0.9312(6) 0.064(5) Uani 1 1 d . . . . .
H2 H 0.060199 0.977715 0.910992 0.077 Uiso 1 1 calc R U . . .
C3 C 0.070(2) 0.9533(10) 0.9752(7) 0.076(5) Uani 1 1 d . . . . .
H3 H 0.089144 1.006710 0.984205 0.092 Uiso 1 1 calc R U . . .
C4 C 0.052(2) 0.8942(8) 1.0038(5) 0.076(5) Uani 1 1 d D . . . .
C5 C 0.0476(18) 0.8160(7) 0.9895(4) 0.059(3) Uani 1 1 d D . . . .
C6 C 0.040(2) 0.7534(7) 1.0186(4) 0.058(4) Uani 1 1 d D . . . .
C7 C 0.0452(17) 0.7704(7) 1.0607(4) 0.063(4) Uani 1 1 d D . . . .
C8 C 0.047(2) 0.7057(10) 1.0867(5) 0.066(4) Uani 1 1 d . . . . .
H8 H 0.046978 0.714176 1.115851 0.079 Uiso 1 1 calc R U . . .
C9 C 0.050(3) 0.6292(9) 1.0717(4) 0.063(4) Uani 1 1 d . . . . .
H9 H 0.053953 0.585442 1.090505 0.075 Uiso 1 1 calc R U . . .
C10 C 0.046(2) 0.6152(8) 1.0291(4) 0.052(3) Uani 1 1 d . . . . .
H10 H 0.045735 0.561930 1.018982 0.063 Uiso 1 1 calc R U . . .
N3 N 0.0422(14) 0.6768(6) 1.0022(3) 0.050(2) Uani 1 1 d . . . . .
N2 N 0.053(2) 0.9129(8) 1.0458(5) 0.085(4) Uani 1 1 d D . . . .
C11 C 0.041(2) 0.8513(9) 1.0735(5) 0.074(5) Uani 1 1 d D . . . .
O1 O 0.014(2) 0.8711(9) 1.1128(6) 0.129(6) Uani 1 1 d . . . . .
N4 N 0.0552(18) 0.6755(7) 0.8774(4) 0.066(3) Uani 1 1 d . . . . .
H4A H -0.020947 0.716154 0.867284 0.079 Uiso 1 1 calc R U . . .
H4B H 0.184405 0.683996 0.869430 0.079 Uiso 1 1 calc R U . . .
C12 C -0.016(2) 0.5990(8) 0.8597(4) 0.055(3) Uani 1 1 d . . . . .
H12 H -0.165507 0.597361 0.862726 0.067 Uiso 1 1 calc R U . . .
C13 C 0.0713(17) 0.5352(7) 0.8874(4) 0.046(3) Uani 1 1 d . . . . .
H13 H 0.220928 0.537874 0.885162 0.055 Uiso 1 1 calc R U . . .
C14 C 0.031(2) 0.5955(9) 0.8150(3) 0.084(5) Uani 1 1 d G . . . .
C15 C 0.2277(19) 0.5930(15) 0.8009(4) 0.152(13) Uani 1 1 d G . . . .
H15 H 0.335105 0.588484 0.820153 0.182 Uiso 1 1 calc R U . . .
C16 C 0.268(2) 0.5971(18) 0.7586(5) 0.23(3) Uani 1 1 d G . . . .
H16 H 0.402234 0.595453 0.748972 0.278 Uiso 1 1 calc R U . . .
C17 C 0.110(3) 0.6037(16) 0.7305(3) 0.190(18) Uani 1 1 d G . . . .
H17 H 0.137615 0.606565 0.701568 0.228 Uiso 1 1 calc R U . . .
C18 C -0.087(3) 0.6062(15) 0.7446(4) 0.183(16) Uani 1 1 d G . . . .
H18 H -0.194137 0.610709 0.725345 0.220 Uiso 1 1 calc R U . . .
C19 C -0.1266(18) 0.6021(14) 0.7869(4) 0.127(10) Uani 1 1 d G . . . .
H19 H -0.261271 0.603741 0.796525 0.152 Uiso 1 1 calc R U . . .
N5 N 0.0156(15) 0.5552(5) 0.9301(3) 0.041(2) Uani 1 1 d . . . . .
H5A H 0.097361 0.528747 0.948075 0.050 Uiso 1 1 calc R U . . .
H5B H -0.112947 0.539357 0.935002 0.050 Uiso 1 1 calc R U . . .
C20 C 0.0051(12) 0.4501(4) 0.8761(3) 0.049(3) Uani 1 1 d G . . . .
C21 C -0.1964(11) 0.4286(5) 0.8757(3) 0.063(4) Uani 1 1 d G . . . .
H21 H -0.296873 0.467726 0.880547 0.075 Uiso 1 1 calc R U . . .
C22 C -0.2509(13) 0.3498(6) 0.8680(4) 0.073(5) Uani 1 1 d G . . . .
H22 H -0.388649 0.335158 0.867718 0.087 Uiso 1 1 calc R U . . .
C23 C -0.1039(18) 0.2926(4) 0.8609(3) 0.076(5) Uani 1 1 d G . . . .
H23 H -0.141148 0.238763 0.855686 0.091 Uiso 1 1 calc R U . . .
C24 C 0.0977(16) 0.3141(5) 0.8614(3) 0.088(6) Uani 1 1 d G . . . .
H24 H 0.198131 0.274936 0.856484 0.106 Uiso 1 1 calc R U . . .
C25 C 0.1522(11) 0.3928(6) 0.8690(3) 0.067(4) Uani 1 1 d G . . . .
H25 H 0.289911 0.407504 0.869313 0.081 Uiso 1 1 calc R U . . .
P1 P 0.9342(7) 0.3978(3) 0.12923(14) 0.0650(10) Uani 1 1 d . . . . .
F1 F 1.166(2) 0.4114(9) 0.1235(5) 0.117(5) Uani 1 1 d . . . . .
F2 F 0.963(2) 0.3167(6) 0.1044(4) 0.107(3) Uani 1 1 d . . . . .
F3 F 0.971(3) 0.3548(11) 0.1704(4) 0.154(6) Uani 1 1 d . . . . .
F4 F 0.7065(18) 0.3839(8) 0.1343(4) 0.102(4) Uani 1 1 d . . . . .
F5 F 0.893(2) 0.4379(7) 0.0854(4) 0.113(4) Uani 1 1 d . . . . .
F6 F 0.913(3) 0.4783(8) 0.1518(5) 0.147(6) Uani 1 1 d . . . . .
O2 O 0.352(2) 0.5615(6) 0.4866(3) 0.081(4) Uani 1 1 d . . . . .
C26 C 0.270(3) 0.6092(11) 0.5123(5) 0.069(4) Uani 1 1 d . . . . .
H26 H 0.331766 0.613881 0.538773 0.082 Uiso 1 1 calc R U . . .
N6 N 0.112(2) 0.6517(7) 0.5059(4) 0.063(3) Uani 1 1 d . . . . .
C27 C 0.034(4) 0.6986(14) 0.5386(6) 0.114(8) Uani 1 1 d . . . . .
H27A H 0.111911 0.688835 0.563886 0.171 Uiso 1 1 calc R U . . .
H27B H -0.106725 0.684196 0.543445 0.171 Uiso 1 1 calc R U . . .
H27C H 0.042638 0.755193 0.531155 0.171 Uiso 1 1 calc R U . . .
C28 C 0.025(4) 0.6564(13) 0.4656(6) 0.114(8) Uani 1 1 d . . . . .
H28A H 0.098672 0.621048 0.446658 0.171 Uiso 1 1 calc R U . . .
H28B H 0.033678 0.711453 0.455463 0.171 Uiso 1 1 calc R U . . .
H28C H -0.115568 0.639882 0.466885 0.171 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
Pt1 N4 2.008(12) . ?
Pt1 N3 2.015(11) . ?
Pt1 N1 2.036(10) . ?
Pt1 N5 2.048(9) . ?
N1 C1 1.337(18) . ?
N1 C5 1.356(17) . ?
C1 C2 1.448(18) . ?
C2 C3 1.45(2) . ?
C3 C4 1.36(2) . ?
C4 C5 1.389(15) . ?
C4 N2 1.389(16) . ?
C5 C6 1.410(15) . ?
C6 C7 1.387(16) . ?
C6 N3 1.387(15) . ?
C7 C8 1.37(2) . ?
C7 C11 1.415(15) . ?
C8 C9 1.37(2) . ?
C9 C10 1.39(2) . ?
C10 N3 1.349(16) . ?
N2 C11 1.367(16) . ?
C11 O1 1.32(2) . ?
N4 C12 1.481(19) . ?
C12 C14 1.473(15) . ?
C12 C13 1.511(17) . ?
C13 N5 1.464(15) . ?
C13 C20 1.536(14) . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
P1 F3 1.529(12) . ?
P1 F6 1.540(13) . ?
P1 F4 1.543(13) . ?
P1 F1 1.571(14) . ?
P1 F2 1.588(11) . ?
P1 F5 1.588(12) . ?
O2 C26 1.274(19) . ?
C26 N6 1.29(2) . ?
N6 C27 1.41(2) . ?
N6 C28 1.42(2) . ?

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
N4 Pt1 N3 176.7(4) . . ?
N4 Pt1 N1 98.2(5) . . ?
N3 Pt1 N1 81.2(5) . . ?
N4 Pt1 N5 81.5(4) . . ?
N3 Pt1 N5 99.2(4) . . ?
N1 Pt1 N5 177.0(4) . . ?
C1 N1 C5 120.1(12) . . ?
C1 N1 Pt1 127.3(11) . . ?
C5 N1 Pt1 112.6(8) . . ?
N1 C1 C2 120.7(17) . . ?
C1 C2 C3 116.2(14) . . ?
C4 C3 C2 121.3(15) . . ?
C3 C4 C5 117.6(16) . . ?
C3 C4 N2 119.8(15) . . ?
C5 C4 N2 122.4(12) . . ?
N1 C5 C4 123.8(12) . . ?
N1 C5 C6 117.5(11) . . ?
C4 C5 C6 118.8(12) . . ?
C7 C6 N3 124.3(12) . . ?
C7 C6 C5 119.9(11) . . ?
N3 C6 C5 115.7(11) . . ?
C8 C7 C6 115.8(12) . . ?
C8 C7 C11 125.5(13) . . ?
C6 C7 C11 118.7(12) . . ?
C7 C8 C9 121.7(14) . . ?
C8 C9 C10 120.2(14) . . ?
N3 C10 C9 120.4(12) . . ?
C10 N3 C6 117.5(11) . . ?
C10 N3 Pt1 129.5(9) . . ?
C6 N3 Pt1 113.0(8) . . ?
C11 N2 C4 117.7(12) . . ?
O1 C11 N2 116.3(14) . . ?
O1 C11 C7 121.4(15) . . ?
N2 C11 C7 122.2(13) . . ?
C12 N4 Pt1 111.8(8) . . ?
C14 C12 N4 110.2(12) . . ?
C14 C12 C13 117.8(12) . . ?
N4 C12 C13 105.0(11) . . ?
N5 C13 C12 107.3(10) . . ?
N5 C13 C20 111.2(9) . . ?
C12 C13 C20 114.0(10) . . ?
C15 C14 C19 120.0 . . ?
C15 C14 C12 121.4(11) . . ?
C19 C14 C12 118.4(11) . . ?
C14 C15 C16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C18 C19 C14 120.0 . . ?
C13 N5 Pt1 110.2(7) . . ?
C21 C20 C25 120.0 . . ?
C21 C20 C13 121.3(7) . . ?
C25 C20 C13 118.5(7) . . ?
C22 C21 C20 120.0 . . ?
C21 C22 C23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C23 C24 C25 120.0 . . ?
C24 C25 C20 120.0 . . ?
F3 P1 F6 91.0(9) . . ?
F3 P1 F4 89.8(8) . . ?
F6 P1 F4 89.4(8) . . ?
F3 P1 F1 90.7(9) . . ?
F6 P1 F1 91.2(9) . . ?
F4 P1 F1 179.2(8) . . ?
F3 P1 F2 90.9(8) . . ?
F6 P1 F2 177.3(8) . . ?
F4 P1 F2 92.5(7) . . ?
F1 P1 F2 86.9(7) . . ?
F3 P1 F5 176.9(9) . . ?
F6 P1 F5 91.9(8) . . ?
F4 P1 F5 89.3(8) . . ?
F1 P1 F5 90.2(9) . . ?
F2 P1 F5 86.3(7) . . ?
O2 C26 N6 126.3(17) . . ?
C26 N6 C27 119.2(16) . . ?
C26 N6 C28 120.5(16) . . ?
C27 N6 C28 120.1(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 1(2) . . . . ?
Pt1 N1 C1 C2 -179.4(8) . . . . ?
N1 C1 C2 C3 2(2) . . . . ?
C1 C2 C3 C4 -6(2) . . . . ?
C2 C3 C4 C5 7(2) . . . . ?
C2 C3 C4 N2 -177.5(14) . . . . ?
C1 N1 C5 C4 0(2) . . . . ?
Pt1 N1 C5 C4 -179.6(11) . . . . ?
C1 N1 C5 C6 179.3(13) . . . . ?
Pt1 N1 C5 C6 -0.2(15) . . . . ?
C3 C4 C5 N1 -4(2) . . . . ?
N2 C4 C5 N1 -179.1(14) . . . . ?
C3 C4 C5 C6 176.3(15) . . . . ?
N2 C4 C5 C6 1(2) . . . . ?
N1 C5 C6 C7 178.1(12) . . . . ?
C4 C5 C6 C7 -2.5(18) . . . . ?
N1 C5 C6 N3 2.1(18) . . . . ?
C4 C5 C6 N3 -178.4(13) . . . . ?
N3 C6 C7 C8 -1(2) . . . . ?
C5 C6 C7 C8 -177.0(14) . . . . ?
N3 C6 C7 C11 -179.6(13) . . . . ?
C5 C6 C7 C11 5(2) . . . . ?
C6 C7 C8 C9 2(2) . . . . ?
C11 C7 C8 C9 179.6(16) . . . . ?
C7 C8 C9 C10 -1(3) . . . . ?
C8 C9 C10 N3 1(3) . . . . ?
C9 C10 N3 C6 -0.6(19) . . . . ?
C9 C10 N3 Pt1 179.1(11) . . . . ?
C7 C6 N3 C10 1.0(18) . . . . ?
C5 C6 N3 C10 176.7(13) . . . . ?
C7 C6 N3 Pt1 -178.7(11) . . . . ?
C5 C6 N3 Pt1 -3.0(14) . . . . ?
C3 C4 N2 C11 -177.6(15) . . . . ?
C5 C4 N2 C11 -3(2) . . . . ?
C4 N2 C11 O1 -170.6(13) . . . . ?
C4 N2 C11 C7 5(2) . . . . ?
C8 C7 C11 O1 -9(2) . . . . ?
C6 C7 C11 O1 169.3(15) . . . . ?
C8 C7 C11 N2 175.6(16) . . . . ?
C6 C7 C11 N2 -6(2) . . . . ?
Pt1 N4 C12 C14 -169.8(9) . . . . ?
Pt1 N4 C12 C13 -41.9(11) . . . . ?
C14 C12 C13 N5 176.0(12) . . . . ?
N4 C12 C13 N5 52.9(12) . . . . ?
C14 C12 C13 C20 -60.5(16) . . . . ?
N4 C12 C13 C20 176.4(9) . . . . ?
N4 C12 C14 C15 65.6(17) . . . . ?
C13 C12 C14 C15 -54.8(19) . . . . ?
N4 C12 C14 C19 -108.5(14) . . . . ?
C13 C12 C14 C19 131.1(14) . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C12 C14 C15 C16 -174.0(15) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C12 C14 C19 C18 174.2(15) . . . . ?
C12 C13 N5 Pt1 -40.6(11) . . . . ?
C20 C13 N5 Pt1 -165.8(7) . . . . ?
N5 C13 C20 C21 62.8(11) . . . . ?
C12 C13 C20 C21 -58.5(12) . . . . ?
N5 C13 C20 C25 -113.0(9) . . . . ?
C12 C13 C20 C25 125.7(9) . . . . ?
C25 C20 C21 C22 0.0 . . . . ?
C13 C20 C21 C22 -175.7(9) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C20 0.0 . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
C13 C20 C25 C24 175.9(9) . . . . ?
O2 C26 N6 C27 176.6(19) . . . . ?
O2 C26 N6 C28 -8(3) . . . . ?

_refine_diff_density_max         2.100
_refine_diff_density_min         -2.575
_refine_diff_density_rms         0.137




