# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_(3)ptbrl2pf6
_database_code_depnum_ccdc_archive 'CCDC 1572321'
_audit_update_record             
;
2017-09-03 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H22 Cl N6 Pt, F6 P1, 0.5(C2 H3 N1)'
_chemical_formula_sum            'C27 H23.50 Cl F6 N6.50 P Pt'
_chemical_formula_weight         814.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   31.6422(2)
_cell_length_b                   9.3109(1)
_cell_length_c                   24.2935(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 126.6131(6)
_cell_angle_gamma                90.00
_cell_volume                     5745.02(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    295
_cell_measurement_reflns_used    32352
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      30.05

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3160
_exptl_absorpt_coefficient_mu    5.103
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.193
_exptl_absorpt_correction_T_max  0.303
_exptl_absorpt_process_details   
'SORTAV (R.H. Blessing, Acta Crystallogr., 1995, A51, 33)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32352
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.31
_diffrn_reflns_theta_max         30.05
_reflns_number_total             8314
_reflns_number_gt                6685
_reflns_threshold_expression     I>2sigma(I

_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1977)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1977)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  
'SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1995), PLATON (Spek, 2003)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0454P)²+19.3577P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8314
_refine_ls_number_parameters     387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1038
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.167849(6) 0.024247(19) 0.022155(9) 0.04083(7) Uani 1 1 d . . .
Cl1 Cl 0.10438(5) -0.13587(16) -0.05991(8) 0.0644(3) Uani 1 1 d . . .
N1 N 0.23611(15) 0.2570(4) 0.1319(2) 0.0467(8) Uani 1 1 d . . .
N2 N 0.26794(14) 0.1558(4) 0.0844(2) 0.0466(8) Uani 1 1 d . . .
N3 N 0.22032(16) -0.0099(4) -0.0010(2) 0.0447(8) Uani 1 1 d . . .
C1 C 0.22531(16) 0.1553(5) 0.0866(2) 0.0425(9) Uani 1 1 d . . .
C2 C 0.2065(2) 0.3019(6) 0.1545(3) 0.0544(11) Uani 1 1 d . . .
H2 H 0.1749 0.2569 0.1384 0.065 Uiso 1 1 calc R . .
C3 C 0.2243(3) 0.4107(7) 0.1996(3) 0.0683(15) Uani 1 1 d . . .
H3 H 0.2050 0.4390 0.2153 0.082 Uiso 1 1 calc R . .
C4 C 0.2719(3) 0.4830(7) 0.2239(4) 0.0746(18) Uani 1 1 d . . .
H4 H 0.2824 0.5612 0.2532 0.090 Uiso 1 1 calc R . .
C5 C 0.3021(2) 0.4393(7) 0.2050(3) 0.0662(15) Uani 1 1 d . . .
H5 H 0.3339 0.4849 0.2225 0.079 Uiso 1 1 calc R . .
C6 C 0.28532(19) 0.3247(6) 0.1586(3) 0.0538(11) Uani 1 1 d . . .
C7 C 0.30514(18) 0.2579(6) 0.1286(3) 0.0538(12) Uani 1 1 d . . .
C8 C 0.3575(2) 0.2856(7) 0.1437(3) 0.0696(16) Uani 1 1 d . . .
H8A H 0.3738 0.3663 0.1741 0.104 Uiso 1 1 calc R . .
H8B H 0.3530 0.3058 0.1018 0.104 Uiso 1 1 calc R . .
H8C H 0.3795 0.2024 0.1651 0.104 Uiso 1 1 calc R . .
C9 C 0.26619(18) 0.0605(5) 0.0375(3) 0.0486(10) Uani 1 1 d . . .
C10 C 0.2125(2) -0.1032(6) -0.0493(3) 0.0558(12) Uani 1 1 d . . .
H10 H 0.1809 -0.1534 -0.0760 0.067 Uiso 1 1 calc R . .
C11 C 0.2503(2) -0.1251(7) -0.0596(3) 0.0628(14) Uani 1 1 d . . .
H11 H 0.2441 -0.1877 -0.0935 0.075 Uiso 1 1 calc R . .
C12 C 0.2975(3) -0.0525(8) -0.0187(4) 0.0714(17) Uani 1 1 d . . .
H12 H 0.3237 -0.0679 -0.0244 0.086 Uiso 1 1 calc R . .
C13 C 0.3060(2) 0.0428(7) 0.0306(4) 0.0676(16) Uani 1 1 d . . .
H13 H 0.3375 0.0932 0.0580 0.081 Uiso 1 1 calc R . .
N4 N 0.11313(16) -0.0395(4) 0.0855(2) 0.0473(9) Uani 1 1 d . . .
N5 N 0.08507(14) 0.1601(4) 0.0311(2) 0.0458(8) Uani 1 1 d . . .
N6 N 0.08345(17) 0.4068(5) 0.0127(3) 0.0599(11) Uani 1 1 d . . .
C14 C 0.12011(17) 0.0527(5) 0.0479(2) 0.0422(9) Uani 1 1 d . . .
C15 C 0.1371(2) -0.1723(6) 0.1119(3) 0.0585(12) Uani 1 1 d . . .
H15 H 0.1629 -0.2048 0.1078 0.070 Uiso 1 1 calc R . .
C16 C 0.1219(3) -0.2525(7) 0.1433(3) 0.0729(17) Uani 1 1 d . . .
H16 H 0.1366 -0.3431 0.1595 0.088 Uiso 1 1 calc R . .
C17 C 0.0839(3) -0.2024(9) 0.1525(3) 0.0788(19) Uani 1 1 d . . .
H17 H 0.0746 -0.2593 0.1752 0.095 Uiso 1 1 calc R . .
C18 C 0.0617(2) -0.0738(8) 0.1286(3) 0.0680(16) Uani 1 1 d . . .
H18 H 0.0377 -0.0404 0.1359 0.082 Uiso 1 1 calc R . .
C19 C 0.0743(2) 0.0133(6) 0.0917(3) 0.0518(11) Uani 1 1 d . . .
C20 C 0.05670(18) 0.1381(6) 0.0571(3) 0.0503(11) Uani 1 1 d . . .
C21 C 0.0157(2) 0.2391(7) 0.0467(3) 0.0659(15) Uani 1 1 d . . .
H21A H 0.0007 0.2007 0.0681 0.099 Uiso 1 1 calc R . .
H21B H -0.0114 0.2510 -0.0015 0.099 Uiso 1 1 calc R . .
H21C H 0.0316 0.3305 0.0667 0.099 Uiso 1 1 calc R . .
C22 C 0.07511(17) 0.2755(5) -0.0144(3) 0.0472(10) Uani 1 1 d . . .
C23 C 0.0724(3) 0.5170(6) -0.0291(4) 0.0683(16) Uani 1 1 d . . .
H23 H 0.0780 0.6096 -0.0117 0.082 Uiso 1 1 calc R . .
C24 C 0.0536(3) 0.5010(7) -0.0959(5) 0.0750(19) Uani 1 1 d . . .
H24 H 0.0459 0.5811 -0.1233 0.090 Uiso 1 1 calc R . .
C25 C 0.0460(2) 0.3650(8) -0.1223(3) 0.0704(16) Uani 1 1 d . . .
H25 H 0.0334 0.3516 -0.1677 0.084 Uiso 1 1 calc R . .
C26 C 0.0576(2) 0.2477(6) -0.0800(3) 0.0542(11) Uani 1 1 d . . .
H26 H 0.0536 0.1541 -0.0958 0.065 Uiso 1 1 calc R . .
P1 P 0.37485(9) 0.1395(2) 0.73781(10) 0.0801(5) Uani 1 1 d . . .
F1 F 0.3794(3) 0.2923(8) 0.7158(6) 0.208(4) Uani 1 1 d . . .
F2 F 0.4330(3) 0.1448(17) 0.7875(5) 0.266(7) Uani 1 1 d . . .
F3 F 0.3673(4) 0.1932(14) 0.7893(5) 0.264(7) Uani 1 1 d . . .
F4 F 0.3628(7) -0.0080(8) 0.7500(8) 0.257(7) Uani 1 1 d . . .
F5 F 0.3146(3) 0.1496(14) 0.6869(6) 0.264(6) Uani 1 1 d . . .
F6 F 0.3781(6) 0.0949(13) 0.6819(6) 0.284(7) Uani 1 1 d . . .
C27 C 0.0000 0.1552(17) 0.2500 0.109(4) Uani 1 2 d S . .
H27A H 0.0208 0.1887 0.2359 0.164 Uiso 0.50 1 d P . .
H27B H 0.0147 0.1887 0.2953 0.164 Uiso 0.50 1 d P . .
H27C H -0.0355 0.1887 0.2187 0.164 Uiso 0.50 1 d P . .
C28 C 0.0000 0.0008(18) 0.2500 0.110(5) Uani 1 2 d S . .
N7 N 0.0000 -0.1180(19) 0.2500 0.217(11) Uani 1 2 d S . .


_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 C1 1.962(4) . ?
Pt1 C14 1.967(5) . ?
Pt1 N3 2.070(4) . ?
Pt1 Cl1 2.3355(13) . ?
N1 C1 1.333(6) . ?
N1 C2 1.402(6) . ?
N1 C6 1.428(6) . ?
N2 C1 1.381(5) . ?
N2 C7 1.391(6) . ?
N2 C9 1.418(7) . ?
N3 C9 1.339(7) . ?
N3 C10 1.360(7) . ?
C2 C3 1.345(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.417(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.347(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.406(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.362(8) . ?
C7 C8 1.490(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C13 1.376(7) . ?
C10 C11 1.374(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(10) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
N4 C14 1.364(6) . ?
N4 C15 1.391(7) . ?
N4 C19 1.412(7) . ?
N5 C14 1.363(6) . ?
N5 C20 1.389(6) . ?
N5 C22 1.434(6) . ?
N6 C23 1.336(8) . ?
N6 C22 1.337(6) . ?
C15 C16 1.344(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.429(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.333(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.431(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.345(8) . ?
C20 C21 1.495(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C26 1.365(7) . ?
C23 C24 1.362(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
P1 F2 1.481(8) . ?
P1 F6 1.481(8) . ?
P1 F3 1.493(7) . ?
P1 F4 1.501(8) . ?
P1 F5 1.536(8) . ?
P1 F1 1.557(7) . ?
C27 C28 1.44(2) . ?
C27 H27A 0.957(5) . ?
C27 H27B 0.957(5) . ?
C27 H27C 0.957(5) . ?
C28 N7 1.106(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C14 100.64(18) . . ?
C1 Pt1 N3 78.47(17) . . ?
C14 Pt1 N3 177.57(17) . . ?
C1 Pt1 Cl1 173.63(13) . . ?
C14 Pt1 Cl1 85.69(13) . . ?
N3 Pt1 Cl1 95.22(12) . . ?
C1 N1 C2 129.3(4) . . ?
C1 N1 C6 111.2(4) . . ?
C2 N1 C6 119.5(4) . . ?
C1 N2 C7 111.6(4) . . ?
C1 N2 C9 117.2(4) . . ?
C7 N2 C9 131.1(4) . . ?
C9 N3 C10 118.6(4) . . ?
C9 N3 Pt1 116.5(3) . . ?
C10 N3 Pt1 124.8(3) . . ?
N1 C1 N2 104.7(4) . . ?
N1 C1 Pt1 139.4(3) . . ?
N2 C1 Pt1 115.7(3) . . ?
C3 C2 N1 119.4(5) . . ?
C3 C2 H2 120.3 . . ?
N1 C2 H2 120.3 . . ?
C2 C3 C4 121.4(6) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.8(6) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 134.5(5) . . ?
C7 C6 N1 106.3(5) . . ?
C5 C6 N1 119.2(5) . . ?
C6 C7 N2 106.1(4) . . ?
C6 C7 C8 126.0(5) . . ?
N2 C7 C8 127.8(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 . . ?
N3 C9 C13 123.1(5) . . ?
N3 C9 N2 111.9(4) . . ?
C13 C9 N2 125.0(5) . . ?
N3 C10 C11 121.5(5) . . ?
N3 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C12 118.7(6) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C11 C12 C13 120.4(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C9 C13 C12 117.6(6) . . ?
C9 C13 H13 121.2 . . ?
C12 C13 H13 121.2 . . ?
C14 N4 C15 127.3(4) . . ?
C14 N4 C19 110.6(4) . . ?
C15 N4 C19 122.0(4) . . ?
C14 N5 C20 112.7(4) . . ?
C14 N5 C22 123.2(4) . . ?
C20 N5 C22 123.8(4) . . ?
C23 N6 C22 116.3(5) . . ?
N5 C14 N4 103.6(4) . . ?
N5 C14 Pt1 130.2(3) . . ?
N4 C14 Pt1 126.2(3) . . ?
C16 C15 N4 118.3(6) . . ?
C16 C15 H15 120.8 . . ?
N4 C15 H15 120.8 . . ?
C15 C16 C17 121.8(6) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C18 C17 C16 119.9(5) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.8(6) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 N4 107.3(4) . . ?
C20 C19 C18 135.6(5) . . ?
N4 C19 C18 117.1(5) . . ?
C19 C20 N5 105.8(4) . . ?
C19 C20 C21 130.1(5) . . ?
N5 C20 C21 124.1(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 C26 124.9(5) . . ?
N6 C22 N5 114.7(5) . . ?
C26 C22 N5 120.4(4) . . ?
N6 C23 C24 123.5(6) . . ?
N6 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
C23 C24 C25 119.2(6) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 118.9(6) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C22 C26 C25 117.3(5) . . ?
C22 C26 H26 121.4 . . ?
C25 C26 H26 121.4 . . ?
F2 P1 F6 91.4(7) . . ?
F2 P1 F3 92.7(6) . . ?
F6 P1 F3 174.6(9) . . ?
F2 P1 F4 101.9(9) . . ?
F6 P1 F4 95.1(7) . . ?
F3 P1 F4 87.4(7) . . ?
F2 P1 F5 174.6(8) . . ?
F6 P1 F5 90.6(8) . . ?
F3 P1 F5 85.0(7) . . ?
F4 P1 F5 82.9(8) . . ?
F2 P1 F1 85.7(7) . . ?
F6 P1 F1 82.5(6) . . ?
F3 P1 F1 94.3(7) . . ?
F4 P1 F1 172.0(8) . . ?
F5 P1 F1 89.5(6) . . ?
C28 C27 H27A 109.0(9) . . ?
C28 C27 H27B 109.0(9) . . ?
H27A C27 H27B 109.9(9) . . ?
C28 C27 H27C 109.0(9) . . ?
H27A C27 H27C 109.9(9) . . ?
H27B C27 H27C 109.9(9) . . ?
N7 C28 C27 180.000(5) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        30.05
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.062
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.134
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jdaubrl2pf6_0m
_database_code_depnum_ccdc_archive 'CCDC 1572322'
_audit_update_record             
;
2017-09-03 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H22 Au Cl F12 N6 P2'
_chemical_formula_weight         940.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   8.5767(12)
_cell_length_b                   14.938(2)
_cell_length_c                   24.059(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.704(3)
_cell_angle_gamma                90.00
_cell_volume                     3054.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1820
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      25.0

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1816
_exptl_absorpt_coefficient_mu    5.113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEX II CCD AREA DETECTOR'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28037
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5380
_reflns_number_gt                4535
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART APEX II'
_computing_cell_refinement       'BRUKER SMART APEX II'
_computing_data_reduction        'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'MERCURY 1.4'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0444P)²+3.7904P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5380
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0814
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.33815(2) 0.428474(14) 0.274234(8) 0.03344(8) Uani 1 1 d . . .
C9 C 0.3642(6) 0.3810(4) 0.3929(2) 0.0370(12) Uani 1 1 d . . .
C10 C 0.6012(7) 0.4413(4) 0.3738(3) 0.0480(14) Uani 1 1 d . . .
H10 H 0.6630 0.4639 0.3481 0.058 Uiso 1 1 calc R . .
C11 C 0.6618(8) 0.4372(4) 0.4292(3) 0.0586(18) Uani 1 1 d . . .
H11 H 0.7642 0.4561 0.4410 0.070 Uiso 1 1 calc R . .
C13 C 0.4186(7) 0.3773(4) 0.4494(2) 0.0525(15) Uani 1 1 d . . .
H13 H 0.3542 0.3567 0.4748 0.063 Uiso 1 1 calc R . .
C12 C 0.5696(8) 0.4046(5) 0.4673(3) 0.0585(18) Uani 1 1 d . . .
H12 H 0.6097 0.4012 0.5052 0.070 Uiso 1 1 calc R . .
N3 N 0.4523(5) 0.4132(3) 0.35538(19) 0.0399(11) Uani 1 1 d . . .
N2 N 0.2129(5) 0.3535(3) 0.36780(16) 0.0361(10) Uani 1 1 d . . .
N1 N 0.0296(5) 0.3335(3) 0.29760(17) 0.0376(10) Uani 1 1 d . . .
C1 C 0.1747(6) 0.3669(4) 0.3115(2) 0.0350(12) Uani 1 1 d . . .
C6 C -0.0248(6) 0.2993(4) 0.3460(2) 0.0425(13) Uani 1 1 d . . .
C7 C 0.0893(7) 0.3120(4) 0.3902(2) 0.0415(13) Uani 1 1 d . . .
C5 C -0.1795(7) 0.2618(5) 0.3404(3) 0.0598(17) Uani 1 1 d . . .
H5 H -0.2199 0.2407 0.3719 0.072 Uiso 1 1 calc R . .
Cl1 Cl 0.54272(18) 0.49386(12) 0.23715(6) 0.0586(4) Uani 1 1 d . . .
P1 P 0.04405(19) 0.59340(12) 0.39758(7) 0.0495(4) Uani 1 1 d . . .
F1 F 0.1964(5) 0.5602(3) 0.3716(2) 0.0864(14) Uani 1 1 d . . .
F6 F -0.0545(5) 0.5223(4) 0.35865(19) 0.0912(15) Uani 1 1 d . . .
F4 F 0.1463(5) 0.6608(3) 0.4367(2) 0.0972(15) Uani 1 1 d . . .
F3 F -0.1084(5) 0.6236(4) 0.42207(19) 0.0918(14) Uani 1 1 d . . .
F2 F 0.0177(6) 0.6653(3) 0.35061(19) 0.0976(15) Uani 1 1 d . . .
F5 F 0.0737(7) 0.5192(4) 0.4444(2) 0.1081(17) Uani 1 1 d . . .
C14 C 0.2048(6) 0.4493(4) 0.2011(2) 0.0359(12) Uani 1 1 d . . .
N4 N 0.0808(5) 0.5054(3) 0.19236(17) 0.0370(10) Uani 1 1 d . . .
N5 N 0.2068(5) 0.4045(3) 0.15227(18) 0.0377(10) Uani 1 1 d . . .
C20 C 0.0840(7) 0.4315(4) 0.1124(2) 0.0452(14) Uani 1 1 d . . .
C19 C 0.0025(6) 0.4956(4) 0.1373(2) 0.0425(13) Uani 1 1 d . . .
C15 C 0.0243(7) 0.5633(4) 0.2305(2) 0.0443(13) Uani 1 1 d . . .
H15 H 0.0773 0.5697 0.2666 0.053 Uiso 1 1 calc R . .
C2 C -0.0608(7) 0.3252(4) 0.2451(2) 0.0478(14) Uani 1 1 d . . .
H2 H -0.0220 0.3444 0.2128 0.057 Uiso 1 1 calc R . .
C4 C -0.2663(7) 0.2570(5) 0.2899(3) 0.0634(18) Uani 1 1 d . . .
H4 H -0.3669 0.2327 0.2862 0.076 Uiso 1 1 calc R . .
C3 C -0.2038(7) 0.2891(5) 0.2421(3) 0.0586(17) Uani 1 1 d . . .
H3 H -0.2650 0.2849 0.2073 0.070 Uiso 1 1 calc R . .
C18 C -0.1360(8) 0.5454(4) 0.1213(3) 0.0548(16) Uani 1 1 d . . .
H18 H -0.1893 0.5401 0.0852 0.066 Uiso 1 1 calc R . .
C16 C -0.1082(7) 0.6099(4) 0.2140(3) 0.0504(15) Uani 1 1 d . . .
H16 H -0.1464 0.6487 0.2392 0.061 Uiso 1 1 calc R . .
C17 C -0.1915(7) 0.6011(4) 0.1587(3) 0.0557(16) Uani 1 1 d . . .
H17 H -0.2835 0.6334 0.1484 0.067 Uiso 1 1 calc R . .
C8 C 0.0859(8) 0.2856(5) 0.4498(3) 0.069(2) Uani 1 1 d . . .
H8A H -0.0099 0.2540 0.4530 0.103 Uiso 1 1 calc R . .
H8B H 0.0913 0.3383 0.4729 0.103 Uiso 1 1 calc R . .
H8C H 0.1742 0.2477 0.4620 0.103 Uiso 1 1 calc R . .
C21 C 0.0527(9) 0.3919(5) 0.0550(3) 0.067(2) Uani 1 1 d . . .
H21A H 0.1319 0.4115 0.0331 0.101 Uiso 1 1 calc R . .
H21B H -0.0489 0.4108 0.0373 0.101 Uiso 1 1 calc R . .
H21C H 0.0550 0.3278 0.0578 0.101 Uiso 1 1 calc R . .
C22 C 0.3150(6) 0.3324(4) 0.1459(2) 0.0398(12) Uani 1 1 d . . .
C25 C 0.5023(8) 0.2610(5) 0.0985(3) 0.0664(19) Uani 1 1 d . . .
H25 H 0.5658 0.2587 0.0701 0.080 Uiso 1 1 calc R . .
C24 C 0.5023(8) 0.1916(5) 0.1359(3) 0.0654(19) Uani 1 1 d . . .
H24 H 0.5628 0.1407 0.1327 0.078 Uiso 1 1 calc R . .
P2 P 0.5981(2) 0.12530(15) 0.44763(9) 0.0715(5) Uani 1 1 d . . .
F9 F 0.5386(5) 0.1847(3) 0.39274(18) 0.0896(14) Uani 1 1 d . . .
F8 F 0.4400(5) 0.1475(4) 0.4697(2) 0.1012(16) Uani 1 1 d . . .
F7 F 0.6844(6) 0.2084(4) 0.4740(2) 0.1122(17) Uani 1 1 d . . .
F10 F 0.6554(8) 0.0702(5) 0.5016(3) 0.160(3) Uani 1 1 d . . .
F11 F 0.5226(9) 0.0411(4) 0.4199(3) 0.143(2) Uani 1 1 d . . .
C23 C 0.4092(8) 0.1994(4) 0.1790(3) 0.0612(17) Uani 1 1 d . . .
H23 H 0.4120 0.1535 0.2053 0.073 Uiso 1 1 calc R . .
F12 F 0.7556(8) 0.1013(5) 0.4240(3) 0.157(3) Uani 1 1 d . . .
N6 N 0.3157(5) 0.2703(3) 0.1843(2) 0.0461(11) Uani 1 1 d . . .
C26 C 0.4071(8) 0.3339(5) 0.1035(3) 0.0576(16) Uani 1 1 d . . .
H26 H 0.4053 0.3823 0.0792 0.069 Uiso 1 1 calc R . .


_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
Au1 C1 1.987(5) . ?
Au1 C14 1.990(5) . ?
Au1 N3 2.076(4) . ?
Au1 Cl1 2.2908(15) . ?
C9 N3 1.342(7) . ?
C9 C13 1.378(7) . ?
C9 N2 1.416(6) . ?
C10 N3 1.360(7) . ?
C10 C11 1.366(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(10) . ?
C11 H11 0.9300 . ?
C13 C12 1.372(9) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
N2 C1 1.366(6) . ?
N2 C7 1.398(7) . ?
N1 C1 1.341(6) . ?
N1 C2 1.397(6) . ?
N1 C6 1.407(7) . ?
C6 C7 1.359(7) . ?
C6 C5 1.429(8) . ?
C7 C8 1.491(8) . ?
C5 C4 1.339(9) . ?
C5 H5 0.9300 . ?
P1 F2 1.553(5) . ?
P1 F4 1.564(4) . ?
P1 F3 1.570(4) . ?
P1 F5 1.576(5) . ?
P1 F6 1.584(4) . ?
P1 F1 1.600(4) . ?
C14 N4 1.348(7) . ?
C14 N5 1.354(7) . ?
N4 C15 1.394(7) . ?
N4 C19 1.410(6) . ?
N5 C20 1.386(7) . ?
N5 C22 1.444(7) . ?
C20 C19 1.370(8) . ?
C20 C21 1.492(8) . ?
C19 C18 1.411(8) . ?
C15 C16 1.346(8) . ?
C15 H15 0.9300 . ?
C2 C3 1.333(8) . ?
C2 H2 0.9300 . ?
C4 C3 1.415(9) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C18 C17 1.356(9) . ?
C18 H18 0.9300 . ?
C16 C17 1.431(9) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N6 1.308(7) . ?
C22 C26 1.370(8) . ?
C25 C26 1.377(9) . ?
C25 C24 1.373(10) . ?
C25 H25 0.9300 . ?
C24 C23 1.395(9) . ?
C24 H24 0.9300 . ?
P2 F11 1.527(6) . ?
P2 F7 1.537(5) . ?
P2 F8 1.557(5) . ?
P2 F10 1.560(6) . ?
P2 F12 1.575(6) . ?
P2 F9 1.616(5) . ?
C23 N6 1.345(8) . ?
C23 H23 0.9300 . ?
C26 H26 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C14 96.6(2) . . ?
C1 Au1 N3 78.32(18) . . ?
C14 Au1 N3 172.42(19) . . ?
C1 Au1 Cl1 174.96(15) . . ?
C14 Au1 Cl1 88.20(15) . . ?
N3 Au1 Cl1 97.11(13) . . ?
N3 C9 C13 122.1(5) . . ?
N3 C9 N2 112.6(4) . . ?
C13 C9 N2 125.3(5) . . ?
N3 C10 C11 121.4(6) . . ?
N3 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C12 119.3(6) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C12 C13 C9 118.6(6) . . ?
C12 C13 H13 120.7 . . ?
C9 C13 H13 120.7 . . ?
C13 C12 C11 119.8(6) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C9 N3 C10 118.7(5) . . ?
C9 N3 Au1 115.8(3) . . ?
C10 N3 Au1 125.2(4) . . ?
C1 N2 C7 110.7(4) . . ?
C1 N2 C9 117.7(4) . . ?
C7 N2 C9 131.6(4) . . ?
C1 N1 C2 130.0(4) . . ?
C1 N1 C6 109.2(4) . . ?
C2 N1 C6 120.7(4) . . ?
N1 C1 N2 106.5(4) . . ?
N1 C1 Au1 138.4(4) . . ?
N2 C1 Au1 115.1(3) . . ?
C7 C6 N1 108.3(5) . . ?
C7 C6 C5 133.6(5) . . ?
N1 C6 C5 118.1(5) . . ?
C6 C7 N2 105.3(4) . . ?
C6 C7 C8 127.7(5) . . ?
N2 C7 C8 127.0(5) . . ?
C4 C5 C6 120.2(6) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
F2 P1 F4 90.4(3) . . ?
F2 P1 F3 91.6(3) . . ?
F4 P1 F3 91.0(3) . . ?
F2 P1 F5 178.6(3) . . ?
F4 P1 F5 90.0(3) . . ?
F3 P1 F5 89.8(3) . . ?
F2 P1 F6 91.1(3) . . ?
F4 P1 F6 177.8(3) . . ?
F3 P1 F6 90.5(3) . . ?
F5 P1 F6 88.4(3) . . ?
F2 P1 F1 88.7(3) . . ?
F4 P1 F1 90.7(3) . . ?
F3 P1 F1 178.3(3) . . ?
F5 P1 F1 89.9(3) . . ?
F6 P1 F1 87.7(2) . . ?
N4 C14 N5 105.8(4) . . ?
N4 C14 Au1 125.7(4) . . ?
N5 C14 Au1 128.1(4) . . ?
C14 N4 C15 128.2(5) . . ?
C14 N4 C19 110.4(4) . . ?
C15 N4 C19 121.3(5) . . ?
C14 N5 C20 111.1(5) . . ?
C14 N5 C22 123.0(4) . . ?
C20 N5 C22 125.6(4) . . ?
C19 C20 N5 106.5(5) . . ?
C19 C20 C21 130.0(6) . . ?
N5 C20 C21 123.4(5) . . ?
C20 C19 C18 135.2(5) . . ?
C20 C19 N4 106.1(5) . . ?
C18 C19 N4 118.6(5) . . ?
C16 C15 N4 118.8(5) . . ?
C16 C15 H15 120.6 . . ?
N4 C15 H15 120.6 . . ?
C3 C2 N1 118.6(5) . . ?
C3 C2 H2 120.7 . . ?
N1 C2 H2 120.7 . . ?
C5 C4 C3 119.6(6) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C2 C3 C4 122.7(6) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C17 C18 C19 120.0(6) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C15 C16 C17 121.5(6) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 119.8(6) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
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 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 C26 126.0(6) . . ?
N6 C22 N5 113.3(5) . . ?
C26 C22 N5 120.6(5) . . ?
C26 C25 C24 119.1(6) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C24 C23 118.4(6) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
F11 P2 F7 176.1(4) . . ?
F11 P2 F8 89.3(4) . . ?
F7 P2 F8 94.6(3) . . ?
F11 P2 F10 89.9(4) . . ?
F7 P2 F10 90.1(4) . . ?
F8 P2 F10 91.1(4) . . ?
F11 P2 F12 89.3(4) . . ?
F7 P2 F12 86.8(4) . . ?
F8 P2 F12 178.5(4) . . ?
F10 P2 F12 89.5(4) . . ?
F11 P2 F9 91.5(3) . . ?
F7 P2 F9 88.6(3) . . ?
F8 P2 F9 88.2(3) . . ?
F10 P2 F9 178.5(4) . . ?
F12 P2 F9 91.3(3) . . ?
N6 C23 C24 122.9(6) . . ?
N6 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C22 N6 C23 116.0(5) . . ?
C22 C26 C25 117.4(6) . . ?
C22 C26 H26 121.3 . . ?
C25 C26 H26 121.3 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.234
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.102
