# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_[H4-4](PF6)4
_database_code_depnum_ccdc_archive 'CCDC 1404048'
_audit_update_record             
;
2015-06-01 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H44 N8, 4(F6 P), C2 H3 N'
_chemical_formula_sum            'C38 H47 F24 N9 P4'
_chemical_formula_weight         1209.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'
_symmetry_space_group_name_Hall  '-C 2yc'

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                   14.3308(8)
_cell_length_b                   13.4896(7)
_cell_length_c                   25.4184(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.399(4)
_cell_angle_gamma                90.00
_cell_volume                     4833.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      1
_cell_measurement_theta_max      75

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2456
_exptl_absorpt_coefficient_mu    2.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6022
_exptl_absorpt_correction_T_max  0.7939
_exptl_absorpt_process_details   
; 
 Corrections were done with the SADABS program, utilizing the none merged
 raw data obtained from the integration process. Integration and final cell
 refinement were done with SAINT.

 SADABS reports ratio of Tmin/Tmax = 0.649598  

;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  goebel-mirror
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_detector_area_resol_mean 80
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13467
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.54
_diffrn_reflns_theta_max         72.41
_reflns_number_total             4518
_reflns_number_gt                3965
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker AXS, 2000)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT,SADABS (Bruker AXS, 2000)'
_computing_structure_solution    
;
SHELXS-97 , G. M. Sheldrick, Acta Cryst. (2008) A64, 112-122
;
_computing_structure_refinement  
;
SHELXL-97, G. M. Sheldrick, Acta Cryst. (2008) A64, 112-122
;
_computing_molecular_graphics    
;
ORTEP3,L.J. Farrugia, J. Appl. Cryst. (1997) 30, 565
;
_computing_publication_material  ?

_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)+(0.0650P)²+3.0162P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4518
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1138
_refine_ls_wR_factor_gt          0.1109
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
N1 N -0.18780(11) 0.78980(11) 0.16452(6) 0.0251(3) Uani 1 1 d . . .
N2 N -0.28980(11) 0.79859(12) 0.21729(6) 0.0281(3) Uani 1 1 d . . .
N3 N 0.17813(10) 0.72203(11) 0.07604(6) 0.0246(3) Uani 1 1 d . . .
N4 N 0.03158(10) 0.73906(10) 0.03734(6) 0.0217(3) Uani 1 1 d . . .
C1 C -0.26751(13) 0.75127(13) 0.17553(7) 0.0260(4) Uani 1 1 d . . .
H1 H -0.3027 0.6986 0.1566 0.031 Uiso 1 1 calc R . .
C2 C -0.15834(15) 0.86458(15) 0.20084(8) 0.0324(4) Uani 1 1 d . . .
H2 H -0.1035 0.9048 0.2024 0.039 Uiso 1 1 calc R . .
C3 C -0.22210(15) 0.86967(15) 0.23364(8) 0.0344(4) Uani 1 1 d . . .
H3 H -0.2206 0.9142 0.2627 0.041 Uiso 1 1 calc R . .
C4 C 0.37252(14) 0.77593(17) 0.25744(8) 0.0339(4) Uani 1 1 d . . .
H4A H 0.4226 0.7446 0.2842 0.041 Uiso 1 1 calc R . .
H4B H 0.3984 0.8386 0.2457 0.041 Uiso 1 1 calc R . .
C5 C 0.34720(14) 0.70711(16) 0.20959(8) 0.0318(4) Uani 1 1 d . . .
H5A H 0.3251 0.6431 0.2219 0.038 Uiso 1 1 calc R . .
H5B H 0.4049 0.6940 0.1944 0.038 Uiso 1 1 calc R . .
C6 C 0.27069(13) 0.74910(14) 0.16592(7) 0.0274(4) Uani 1 1 d . . .
H6A H 0.2093 0.7498 0.1786 0.033 Uiso 1 1 calc R . .
H6B H 0.2869 0.8183 0.1583 0.033 Uiso 1 1 calc R . .
C7 C 0.26070(14) 0.68820(14) 0.11487(8) 0.0301(4) Uani 1 1 d . . .
H7A H 0.3189 0.6950 0.0992 0.036 Uiso 1 1 calc R . .
H7B H 0.2529 0.6173 0.1232 0.036 Uiso 1 1 calc R . .
C8 C 0.09096(13) 0.68593(13) 0.07266(7) 0.0262(4) Uani 1 1 d . . .
H8 H 0.0738 0.6310 0.0923 0.031 Uiso 1 1 calc R . .
C9 C 0.17392(13) 0.80174(13) 0.04162(8) 0.0280(4) Uani 1 1 d . . .
H9 H 0.2257 0.8419 0.0361 0.034 Uiso 1 1 calc R . .
C10 C 0.08298(13) 0.81208(13) 0.01742(7) 0.0264(4) Uani 1 1 d . . .
H10 H 0.0586 0.8606 -0.0085 0.032 Uiso 1 1 calc R . .
C11 C -0.06981(12) 0.71532(13) 0.02002(7) 0.0246(4) Uani 1 1 d . . .
H11A H -0.0868 0.6604 0.0423 0.029 Uiso 1 1 calc R . .
H11B H -0.0800 0.6919 -0.0175 0.029 Uiso 1 1 calc R . .
C12 C -0.13509(12) 0.80182(12) 0.02383(7) 0.0209(3) Uani 1 1 d . . .
C13 C -0.16209(13) 0.85969(13) -0.02169(7) 0.0257(4) Uani 1 1 d . . .
H13 H -0.1366 0.8457 -0.0529 0.031 Uiso 1 1 calc R . .
C14 C -0.22538(14) 0.93729(13) -0.02231(7) 0.0285(4) Uani 1 1 d . . .
H14 H -0.2425 0.9767 -0.0535 0.034 Uiso 1 1 calc R . .
C15 C -0.26355(13) 0.95709(13) 0.02269(8) 0.0275(4) Uani 1 1 d . . .
H15 H -0.3080 1.0095 0.0223 0.033 Uiso 1 1 calc R . .
C16 C -0.23693(12) 0.90025(13) 0.06858(7) 0.0243(4) Uani 1 1 d . . .
H16 H -0.2633 0.9144 0.0995 0.029 Uiso 1 1 calc R . .
C17 C -0.17232(12) 0.82319(12) 0.06995(7) 0.0211(3) Uani 1 1 d . . .
C18 C -0.14250(13) 0.76020(13) 0.11957(7) 0.0261(4) Uani 1 1 d . . .
H18A H -0.1585 0.6901 0.1106 0.031 Uiso 1 1 calc R . .
H18B H -0.0728 0.7647 0.1308 0.031 Uiso 1 1 calc R . .
P1 P 0.01485(4) 0.42985(3) 0.388720(19) 0.02696(14) Uani 1 1 d . . .
P2 P 0.05086(4) 0.00827(3) 0.14006(2) 0.02863(15) Uani 1 1 d . . .
F1 F -0.03704(11) 0.32738(9) 0.39398(6) 0.0532(4) Uani 1 1 d . . .
F2 F 0.06377(10) 0.53517(9) 0.38280(5) 0.0465(3) Uani 1 1 d . . .
F3 F 0.03534(10) 0.39820(10) 0.33153(5) 0.0495(4) Uani 1 1 d . . .
F4 F -0.00685(10) 0.46436(9) 0.44540(5) 0.0446(3) Uani 1 1 d . . .
F5 F 0.11290(11) 0.38482(11) 0.41716(7) 0.0604(4) Uani 1 1 d . . .
F6 F -0.08469(10) 0.47708(11) 0.36040(6) 0.0487(3) Uani 1 1 d . . .
F7 F 0.06967(12) 0.01987(11) 0.20345(5) 0.0549(4) Uani 1 1 d . . .
F8 F 0.03149(12) -0.00261(11) 0.07678(6) 0.0551(4) Uani 1 1 d . . .
F9 F 0.05244(9) 0.12623(9) 0.13349(6) 0.0447(3) Uani 1 1 d . . .
F10 F 0.04955(10) -0.10939(9) 0.14675(6) 0.0541(4) Uani 1 1 d . . .
F11 F -0.06069(9) 0.01288(10) 0.13895(6) 0.0469(3) Uani 1 1 d . . .
F12 F 0.16292(10) 0.00513(11) 0.14153(7) 0.0581(4) Uani 1 1 d . . .
N90 N -0.1244(10) 0.6209(12) 0.2547(5) 0.236(9) Uani 0.50 1 d P A -1
C90 C -0.0510(17) 0.6047(10) 0.2475(6) 0.119(11) Uani 0.50 1 d P A -1
C91 C 0.0477(14) 0.6044(13) 0.2463(7) 0.120(11) Uani 0.50 1 d P A -1
H91A H 0.0646 0.5424 0.2302 0.144 Uiso 0.50 1 calc PR A -1
H91B H 0.0835 0.6097 0.2829 0.144 Uiso 0.50 1 calc PR A -1
H91C H 0.0631 0.6607 0.2251 0.144 Uiso 0.50 1 calc PR A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.330(2) . ?
N1 C2 1.381(2) . ?
N1 C18 1.468(2) . ?
N2 C1 1.326(2) . ?
N2 C3 1.374(3) . ?
N2 C4 1.479(2) 2 ?
N3 C8 1.329(2) . ?
N3 C9 1.381(2) . ?
N3 C7 1.470(2) . ?
N4 C8 1.330(2) . ?
N4 C10 1.380(2) . ?
N4 C11 1.475(2) . ?
C2 C3 1.345(3) . ?
C4 N2 1.479(2) 2 ?
C4 C5 1.521(3) . ?
C5 C6 1.522(3) . ?
C6 C7 1.521(2) . ?
C9 C10 1.344(3) . ?
C11 C12 1.510(2) . ?
C12 C13 1.391(2) . ?
C12 C17 1.403(2) . ?
C13 C14 1.383(3) . ?
C14 C15 1.380(3) . ?
C15 C16 1.390(3) . ?
C16 C17 1.388(2) . ?
C17 C18 1.517(2) . ?
P1 F5 1.5809(15) . ?
P1 F1 1.5866(12) . ?
P1 F3 1.5923(12) . ?
P1 F4 1.5971(12) . ?
P1 F2 1.6034(12) . ?
P1 F6 1.6088(15) . ?
P2 F8 1.5888(14) . ?
P2 F7 1.5927(14) . ?
P2 F11 1.5949(14) . ?
P2 F10 1.5967(13) . ?
P2 F12 1.6002(14) . ?
P2 F9 1.6006(12) . ?
N90 C90 1.12(3) . ?
C90 C91 1.420(13) . ?

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 N1 C2 108.38(15) . . ?
C1 N1 C18 125.10(16) . . ?
C2 N1 C18 126.46(15) . . ?
C1 N2 C3 108.61(15) . . ?
C1 N2 C4 125.18(16) . 2 ?
C3 N2 C4 126.19(16) . 2 ?
C8 N3 C9 108.14(15) . . ?
C8 N3 C7 124.26(16) . . ?
C9 N3 C7 127.23(16) . . ?
C8 N4 C10 108.27(15) . . ?
C8 N4 C11 124.08(15) . . ?
C10 N4 C11 127.42(15) . . ?
N2 C1 N1 108.69(16) . . ?
C3 C2 N1 106.96(16) . . ?
C2 C3 N2 107.36(17) . . ?
N2 C4 C5 112.28(16) 2 . ?
C4 C5 C6 113.12(16) . . ?
C7 C6 C5 111.46(15) . . ?
N3 C7 C6 110.22(14) . . ?
N3 C8 N4 109.01(16) . . ?
C10 C9 N3 107.38(16) . . ?
C9 C10 N4 107.20(16) . . ?
N4 C11 C12 113.67(14) . . ?
C13 C12 C17 119.27(16) . . ?
C13 C12 C11 117.58(15) . . ?
C17 C12 C11 123.10(15) . . ?
C14 C13 C12 121.16(16) . . ?
C15 C14 C13 119.61(17) . . ?
C14 C15 C16 119.92(17) . . ?
C17 C16 C15 120.97(16) . . ?
C16 C17 C12 119.05(16) . . ?
C16 C17 C18 121.78(15) . . ?
C12 C17 C18 119.16(15) . . ?
N1 C18 C17 113.40(14) . . ?
F5 P1 F1 91.04(9) . . ?
F5 P1 F3 91.10(8) . . ?
F1 P1 F3 90.56(7) . . ?
F5 P1 F4 90.07(8) . . ?
F1 P1 F4 90.42(7) . . ?
F3 P1 F4 178.45(8) . . ?
F5 P1 F2 90.91(9) . . ?
F1 P1 F2 178.02(9) . . ?
F3 P1 F2 89.78(7) . . ?
F4 P1 F2 89.20(7) . . ?
F5 P1 F6 179.13(8) . . ?
F1 P1 F6 89.51(8) . . ?
F3 P1 F6 89.56(8) . . ?
F4 P1 F6 89.25(8) . . ?
F2 P1 F6 88.54(8) . . ?
F8 P2 F7 179.55(9) . . ?
F8 P2 F11 89.67(9) . . ?
F7 P2 F11 90.01(8) . . ?
F8 P2 F10 90.73(8) . . ?
F7 P2 F10 89.60(8) . . ?
F11 P2 F10 90.55(7) . . ?
F8 P2 F12 90.71(9) . . ?
F7 P2 F12 89.60(9) . . ?
F11 P2 F12 179.22(9) . . ?
F10 P2 F12 90.12(8) . . ?
F8 P2 F9 89.40(7) . . ?
F7 P2 F9 90.28(8) . . ?
F11 P2 F9 89.57(7) . . ?
F10 P2 F9 179.82(10) . . ?
F12 P2 F9 89.75(7) . . ?
N90 C90 C91 166.2(19) . . ?

_diffrn_measured_fraction_theta_max 0.943
_diffrn_reflns_theta_full        72.41
_diffrn_measured_fraction_theta_full 0.943
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.076
####################################################################### 
# 
# 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_[Ag4(4)2](PF6)4
_database_code_depnum_ccdc_archive 'CCDC 1404049'
_audit_update_record             
;
2015-06-01 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H80 Ag4 N16, 4(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C76 H86 Ag4 F24 N18 P4'
_chemical_formula_weight         2262.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'I b a m'
_symmetry_space_group_name_Hall  '-I 2 2c'

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

_cell_length_a                   17.1961(6)
_cell_length_b                   19.7707(6)
_cell_length_c                   26.2271(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8916.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    11996
_cell_measurement_theta_min      4.473
_cell_measurement_theta_max      72.44

_exptl_crystal_description       plate
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4528
_exptl_absorpt_coefficient_mu    8.536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3608
_exptl_absorpt_correction_T_max  0.5484
_exptl_absorpt_process_details   
; 
 Corrections were done with the SADABS program, utilizing the none merged
 raw data obtained from the integration process. Integration and final cell
 refinement were done with SAINT.

 SADABS reports ratio of Tmin/Tmax =  0.474478 
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  goebel-mirror
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_detector_area_resol_mean 80
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24107
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.37
_diffrn_reflns_theta_max         72.42
_reflns_number_total             4459
_reflns_number_gt                3729
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker AXS, 2000)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT,SADABS (Bruker AXS, 2000)'
_computing_structure_solution    
;
SHELXS-97 , G. M. Sheldrick, Acta Cryst. (2008) A64, 112-122
;
_computing_structure_refinement  
;
SHELXL-97, G. M. Sheldrick, Acta Cryst. (2008) A64, 112-122
;
_computing_molecular_graphics    
;
ORTEP3,L.J. Farrugia, J. Appl. Cryst. (1997) 30, 565
;
_computing_publication_material  ?

_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)+(0.0863P)²+29.2201P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4459
_refine_ls_number_parameters     297
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1505
_refine_ls_wR_factor_gt          0.1373
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.006
_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
Ag1 Ag 0.155360(18) 0.152237(15) 0.217343(11) 0.04040(16) Uani 1 1 d . . .
N1 N 0.1607(2) 0.24190(19) 0.31442(13) 0.0417(8) Uani 1 1 d . . .
N2 N 0.2553(2) 0.1721(2) 0.31534(13) 0.0442(8) Uani 1 1 d . . .
N3 N 0.1538(2) 0.0701(2) 0.11598(15) 0.0504(9) Uani 1 1 d . . .
N4 N 0.0476(2) 0.12410(19) 0.12496(14) 0.0476(9) Uani 1 1 d . . .
C1 C 0.1931(3) 0.1912(2) 0.28759(14) 0.0403(9) Uani 1 1 d . . .
C2 C 0.2035(3) 0.2545(2) 0.35869(16) 0.0488(10) Uani 1 1 d . . .
H2 H 0.1929 0.2880 0.3837 0.059 Uiso 1 1 calc R . .
C3 C 0.2614(3) 0.2107(3) 0.35902(17) 0.0525(11) Uani 1 1 d . . .
H3 H 0.3002 0.2066 0.3846 0.063 Uiso 1 1 calc R . .
C4 C 0.3084(3) 0.1167(3) 0.30288(18) 0.0542(11) Uani 1 1 d . . .
H4A H 0.3623 0.1343 0.3022 0.065 Uiso 1 1 calc R . .
H4B H 0.2960 0.0996 0.2684 0.065 Uiso 1 1 calc R . .
C5 C 0.3037(3) 0.0587(3) 0.34072(18) 0.0501(11) Uani 1 1 d . . .
H5A H 0.3435 0.0245 0.3316 0.060 Uiso 1 1 calc R . .
H5B H 0.3165 0.0761 0.3751 0.060 Uiso 1 1 calc R . .
C6 C 0.2248(3) 0.0243(2) 0.34280(17) 0.0489(10) Uani 1 1 d . . .
H6A H 0.2074 0.0132 0.3078 0.059 Uiso 1 1 calc R . .
H6B H 0.1862 0.0555 0.3581 0.059 Uiso 1 1 calc R . .
C7 C 0.2294(3) 0.0401(3) 0.1256(2) 0.0545(11) Uani 1 1 d . . .
H7A H 0.2624 0.0734 0.1437 0.065 Uiso 1 1 calc R . .
H7B H 0.2547 0.0297 0.0926 0.065 Uiso 1 1 calc R . .
C8 C 0.1171(3) 0.1143(2) 0.14739(15) 0.0418(9) Uani 1 1 d . . .
C9 C 0.1072(4) 0.0534(3) 0.0756(2) 0.0686(15) Uani 1 1 d . . .
H9 H 0.1197 0.0230 0.0489 0.082 Uiso 1 1 calc R . .
C10 C 0.0406(4) 0.0879(3) 0.0807(2) 0.0673(15) Uani 1 1 d . . .
H10 H -0.0026 0.0873 0.0582 0.081 Uiso 1 1 calc R . .
C11 C -0.0122(3) 0.1696(2) 0.14433(18) 0.0465(10) Uani 1 1 d . . .
H11A H -0.0127 0.1670 0.1820 0.056 Uiso 1 1 calc R . .
H11B H -0.0635 0.1541 0.1319 0.056 Uiso 1 1 calc R . .
C12 C -0.0007(3) 0.2427(2) 0.12861(15) 0.0421(9) Uani 1 1 d . . .
C13 C 0.0466(3) 0.2600(3) 0.08770(17) 0.0517(11) Uani 1 1 d . . .
H13 H 0.0733 0.2256 0.0694 0.062 Uiso 1 1 calc R . .
C14 C 0.0553(3) 0.3272(3) 0.0733(2) 0.0621(14) Uani 1 1 d . . .
H14 H 0.0879 0.3385 0.0453 0.075 Uiso 1 1 calc R . .
C15 C 0.0174(4) 0.3769(3) 0.0990(2) 0.0683(16) Uani 1 1 d . . .
H15 H 0.0239 0.4228 0.0892 0.082 Uiso 1 1 calc R . .
C16 C -0.0304(3) 0.3610(3) 0.1392(2) 0.0604(13) Uani 1 1 d . . .
H16 H -0.0578 0.3958 0.1564 0.072 Uiso 1 1 calc R . .
C17 C -0.0389(3) 0.2940(2) 0.15478(17) 0.0465(10) Uani 1 1 d . . .
C18 C 0.0913(3) 0.2799(2) 0.30032(17) 0.0514(11) Uani 1 1 d . . .
H18A H 0.0618 0.2541 0.2744 0.062 Uiso 1 1 calc R . .
H18B H 0.1071 0.3234 0.2847 0.062 Uiso 1 1 calc R . .
P1 P 0.0000 0.0000 0.2500 0.0425(5) Uani 1 4 d S . .
F1 F 0.0928(2) 0.0000 0.2500 0.0601(10) Uani 1 2 d S . .
F2 F 0.0000 0.0000 0.31057(13) 0.0586(10) Uani 1 2 d S . .
F3 F 0.0000 0.08137(19) 0.2500 0.0528(9) Uani 1 2 d S . .
P3 P 0.0000 0.5000 0.2500 0.0509(6) Uani 1 4 d S . .
F8 F 0.0000 0.4180(4) 0.2500 0.073(2) Uiso 0.60 2 d SP . .
F9 F 0.0897(5) 0.5000 0.2500 0.078(2) Uiso 0.60 2 d SP . .
F8A F 0.0398(6) 0.4272(5) 0.2423(4) 0.0276(19) Uiso 0.20 1 d P . .
F9A F 0.0867(7) 0.4641(6) 0.2593(4) 0.041(3) Uiso 0.20 1 d P . .
F10 F 0.0000 0.5000 0.31118(17) 0.0632(10) Uiso 1 2 d S . .
N40 N 0.1004(15) 0.4710(10) 0.5000 0.149(11) Uiso 0.486(18) 2 d SPD A 1
C40 C 0.1191(13) 0.4157(9) 0.5000 0.124(10) Uiso 0.486(18) 2 d SPD A 1
C41 C 0.1377(14) 0.3441(9) 0.5000 0.084(6) Uiso 0.486(18) 2 d SPD A 1
N50 N 0.2628(11) 0.3516(15) 0.5000 0.195(12) Uiso 0.514(18) 2 d SPD A 2
C50 C 0.1976(11) 0.3408(13) 0.5000 0.195(12) Uiso 0.514(18) 2 d SPD A 2
C51 C 0.1167(13) 0.320(2) 0.5000 0.195(12) Uiso 0.514(18) 2 d SPD A 2
P2 P 0.18670(15) 0.86714(13) 0.0000 0.0719(6) Uani 1 2 d S . .
F4 F 0.1165(4) 0.9202(3) 0.0000 0.0967(17) Uani 1 2 d S . .
F5 F 0.2492(4) 0.8101(5) 0.0000 0.143(3) Uani 1 2 d S . .
F6 F 0.1386(3) 0.8277(3) -0.0422(2) 0.1277(18) Uani 1 1 d . . .
F7 F 0.2293(4) 0.9027(3) -0.0440(2) 0.151(2) 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
Ag1 C8 2.088(4) . ?
Ag1 C1 2.099(4) . ?
N1 C1 1.346(6) . ?
N1 C2 1.397(5) . ?
N1 C18 1.459(6) . ?
N2 C1 1.348(6) . ?
N2 C3 1.381(6) . ?
N2 C4 1.462(6) . ?
N3 C8 1.357(5) . ?
N3 C9 1.368(6) . ?
N3 C7 1.450(6) . ?
N4 C8 1.347(6) . ?
N4 C10 1.369(6) . ?
N4 C11 1.457(6) . ?
C2 C3 1.319(7) . ?
C4 C5 1.520(7) . ?
C5 C6 1.519(6) . ?
C6 C7 1.522(7) 8_445 ?
C7 C6 1.522(7) 8_445 ?
C9 C10 1.338(8) . ?
C11 C12 1.515(6) . ?
C12 C13 1.390(6) . ?
C12 C17 1.391(6) . ?
C13 C14 1.390(7) . ?
C14 C15 1.359(9) . ?
C15 C16 1.372(9) . ?
C16 C17 1.393(7) . ?
C17 C18 1.509(7) 7_445 ?
C18 C17 1.509(7) 7_445 ?
P1 F2 1.589(3) 7_445 ?
P1 F2 1.589(3) . ?
P1 F1 1.596(4) 2 ?
P1 F1 1.596(4) . ?
P1 F3 1.609(4) 2 ?
P1 F3 1.609(4) . ?
P3 F9 1.543(9) 2_565 ?
P3 F9 1.543(9) . ?
P3 F10 1.605(4) 7_445 ?
P3 F10 1.605(4) . ?
P3 F8A 1.607(10) 7_445 ?
P3 F8A 1.607(10) 2_565 ?
P3 F8A 1.607(10) . ?
P3 F8A 1.607(10) 8_455 ?
P3 F8 1.621(8) . ?
P3 F8 1.621(8) 2_565 ?
P3 F9A 1.669(12) 7_445 ?
P3 F9A 1.669(12) 2_565 ?
F8 F8A 0.736(10) 7_445 ?
F8 F8A 0.736(10) . ?
F8 F9A 1.763(13) 7_445 ?
F8 F9A 1.763(13) . ?
F9 F9A 0.754(12) 8_455 ?
F9 F9A 0.754(12) . ?
F9 F8A 1.689(11) . ?
F9 F8A 1.689(11) 8_455 ?
F8A F9A 1.175(15) . ?
F8A F8A 1.428(19) 7_445 ?
F9A F9A 1.50(2) 8_455 ?
N40 C40 1.1405(10) . ?
C40 C41 1.4505(10) . ?
N50 C50 1.1410(10) . ?
C50 C51 1.4511(10) . ?
P2 F7 1.538(5) 10 ?
P2 F7 1.538(5) . ?
P2 F5 1.557(7) . ?
P2 F6 1.588(6) . ?
P2 F6 1.588(6) 10 ?
P2 F4 1.599(6) . ?

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
C8 Ag1 C1 179.44(18) . . ?
C1 N1 C2 110.4(4) . . ?
C1 N1 C18 126.2(4) . . ?
C2 N1 C18 123.4(4) . . ?
C1 N2 C3 110.7(4) . . ?
C1 N2 C4 125.8(4) . . ?
C3 N2 C4 123.5(4) . . ?
C8 N3 C9 110.6(4) . . ?
C8 N3 C7 125.1(4) . . ?
C9 N3 C7 124.2(4) . . ?
C8 N4 C10 111.9(4) . . ?
C8 N4 C11 124.2(4) . . ?
C10 N4 C11 123.9(4) . . ?
N1 C1 N2 104.7(4) . . ?
N1 C1 Ag1 127.2(3) . . ?
N2 C1 Ag1 128.1(3) . . ?
C3 C2 N1 106.7(4) . . ?
C2 C3 N2 107.4(4) . . ?
N2 C4 C5 112.7(4) . . ?
C6 C5 C4 114.1(4) . . ?
C5 C6 C7 110.3(4) . 8_445 ?
N3 C7 C6 112.9(4) . 8_445 ?
N4 C8 N3 103.9(4) . . ?
N4 C8 Ag1 127.7(3) . . ?
N3 C8 Ag1 128.2(3) . . ?
C10 C9 N3 107.6(4) . . ?
C9 C10 N4 106.0(5) . . ?
N4 C11 C12 113.7(4) . . ?
C13 C12 C17 118.5(4) . . ?
C13 C12 C11 121.4(4) . . ?
C17 C12 C11 120.0(4) . . ?
C12 C13 C14 120.6(5) . . ?
C15 C14 C13 120.2(5) . . ?
C14 C15 C16 120.3(5) . . ?
C15 C16 C17 120.4(5) . . ?
C12 C17 C16 120.0(5) . . ?
C12 C17 C18 122.2(4) . 7_445 ?
C16 C17 C18 117.9(4) . 7_445 ?
N1 C18 C17 112.7(3) . 7_445 ?
F2 P1 F2 180.0 7_445 . ?
F2 P1 F1 90.0 7_445 2 ?
F2 P1 F1 90.0 . 2 ?
F2 P1 F1 90.0 7_445 . ?
F2 P1 F1 90.0 . . ?
F1 P1 F1 180.0 2 . ?
F2 P1 F3 90.0 7_445 2 ?
F2 P1 F3 90.0 . 2 ?
F1 P1 F3 90.0 2 2 ?
F1 P1 F3 90.0 . 2 ?
F2 P1 F3 90.0 7_445 . ?
F2 P1 F3 90.0 . . ?
F1 P1 F3 90.0 2 . ?
F1 P1 F3 90.0 . . ?
F3 P1 F3 180.0 2 . ?
F9 P3 F9 180.0 2_565 . ?
F9 P3 F10 90.0 2_565 7_445 ?
F9 P3 F10 90.0 . 7_445 ?
F9 P3 F10 90.0 2_565 . ?
F9 P3 F10 90.0 . . ?
F10 P3 F10 180.0 7_445 . ?
F9 P3 F8A 64.8(3) 2_565 7_445 ?
F9 P3 F8A 115.2(3) . 7_445 ?
F10 P3 F8A 97.2(3) 7_445 7_445 ?
F10 P3 F8A 82.8(3) . 7_445 ?
F9 P3 F8A 64.8(3) 2_565 2_565 ?
F9 P3 F8A 115.2(3) . 2_565 ?
F10 P3 F8A 82.8(3) 7_445 2_565 ?
F10 P3 F8A 97.2(3) . 2_565 ?
F8A P3 F8A 129.6(7) 7_445 2_565 ?
F9 P3 F8A 115.2(3) 2_565 . ?
F9 P3 F8A 64.8(3) . . ?
F10 P3 F8A 82.8(3) 7_445 . ?
F10 P3 F8A 97.2(3) . . ?
F8A P3 F8A 52.7(7) 7_445 . ?
F8A P3 F8A 165.5(7) 2_565 . ?
F9 P3 F8A 115.2(3) 2_565 8_455 ?
F9 P3 F8A 64.8(3) . 8_455 ?
F10 P3 F8A 97.2(3) 7_445 8_455 ?
F10 P3 F8A 82.8(3) . 8_455 ?
F8A P3 F8A 165.5(7) 7_445 8_455 ?
F8A P3 F8A 52.7(7) 2_565 8_455 ?
F8A P3 F8A 129.6(7) . 8_455 ?
F9 P3 F8 90.000(1) 2_565 . ?
F9 P3 F8 90.000(1) . . ?
F10 P3 F8 90.0 7_445 . ?
F10 P3 F8 90.0 . . ?
F8A P3 F8 26.4(3) 7_445 . ?
F8A P3 F8 153.6(3) 2_565 . ?
F8A P3 F8 26.4(3) . . ?
F8A P3 F8 153.6(3) 8_455 . ?
F9 P3 F8 90.000(1) 2_565 2_565 ?
F9 P3 F8 90.000(1) . 2_565 ?
F10 P3 F8 90.0 7_445 2_565 ?
F10 P3 F8 90.0 . 2_565 ?
F8A P3 F8 153.6(3) 7_445 2_565 ?
F8A P3 F8 26.4(3) 2_565 2_565 ?
F8A P3 F8 153.6(3) . 2_565 ?
F8A P3 F8 26.4(3) 8_455 2_565 ?
F8 P3 F8 180.000(1) . 2_565 ?
F9 P3 F9A 26.8(4) 2_565 7_445 ?
F9 P3 F9A 153.2(4) . 7_445 ?
F10 P3 F9A 81.6(4) 7_445 7_445 ?
F10 P3 F9A 98.4(4) . 7_445 ?
F8A P3 F9A 42.0(5) 7_445 7_445 ?
F8A P3 F9A 89.0(5) 2_565 7_445 ?
F8A P3 F9A 88.9(5) . 7_445 ?
F8A P3 F9A 141.3(5) 8_455 7_445 ?
F8 P3 F9A 64.8(4) . 7_445 ?
F8 P3 F9A 115.2(4) 2_565 7_445 ?
F9 P3 F9A 26.8(4) 2_565 2_565 ?
F9 P3 F9A 153.2(4) . 2_565 ?
F10 P3 F9A 98.4(4) 7_445 2_565 ?
F10 P3 F9A 81.6(4) . 2_565 ?
F8A P3 F9A 89.0(5) 7_445 2_565 ?
F8A P3 F9A 42.0(5) 2_565 2_565 ?
F8A P3 F9A 141.3(5) . 2_565 ?
F8A P3 F9A 88.9(5) 8_455 2_565 ?
F8 P3 F9A 115.2(4) . 2_565 ?
F8 P3 F9A 64.8(4) 2_565 2_565 ?
F9A P3 F9A 53.5(8) 7_445 2_565 ?
F8A F8 F8A 152(2) 7_445 . ?
F8A F8 P3 75.8(11) 7_445 . ?
F8A F8 P3 75.8(11) . . ?
F8A F8 F9A 29.1(9) 7_445 7_445 ?
F8A F8 F9A 128.4(13) . 7_445 ?
P3 F8 F9A 58.9(4) . 7_445 ?
F8A F8 F9A 128.4(13) 7_445 . ?
F8A F8 F9A 29.1(9) . . ?
P3 F8 F9A 58.9(4) . . ?
F9A F8 F9A 117.8(9) 7_445 . ?
F9A F9 F9A 172(3) 8_455 . ?
F9A F9 P3 86.0(13) 8_455 . ?
F9A F9 P3 86.0(13) . . ?
F9A F9 F8A 136.9(14) 8_455 . ?
F9A F9 F8A 36.8(11) . . ?
P3 F9 F8A 59.5(4) . . ?
F9A F9 F8A 36.8(11) 8_455 8_455 ?
F9A F9 F8A 136.9(14) . 8_455 ?
P3 F9 F8A 59.5(4) . 8_455 ?
F8A F9 F8A 118.9(9) . 8_455 ?
F8 F8A F9A 133.2(14) . . ?
F8 F8A F8A 14.2(11) . 7_445 ?
F9A F8A F8A 123.3(10) . 7_445 ?
F8 F8A P3 77.8(12) . . ?
F9A F8A P3 71.8(8) . . ?
F8A F8A P3 63.6(3) 7_445 . ?
F8 F8A F9 130.5(13) . . ?
F9A F8A F9 22.6(7) . . ?
F8A F8A F9 117.0(5) 7_445 . ?
P3 F8A F9 55.8(4) . . ?
F9 F9A F8A 120.6(16) . . ?
F9 F9A F9A 4.0(13) . 8_455 ?
F8A F9A F9A 117.5(10) . 8_455 ?
F9 F9A P3 67.2(12) . . ?
F8A F9A P3 66.2(7) . . ?
F9A F9A P3 63.2(4) 8_455 . ?
F9 F9A F8 120.0(15) . . ?
F8A F9A F8 17.7(6) . . ?
F9A F9A F8 116.3(6) 8_455 . ?
P3 F9A F8 56.3(4) . . ?
N40 C40 C41 176(2) . . ?
N50 C50 C51 174.3(15) . . ?
F7 P2 F7 97.3(6) 10 . ?
F7 P2 F5 90.1(4) 10 . ?
F7 P2 F5 90.1(4) . . ?
F7 P2 F6 175.6(4) 10 . ?
F7 P2 F6 87.1(4) . . ?
F5 P2 F6 90.2(3) . . ?
F7 P2 F6 87.1(4) 10 10 ?
F7 P2 F6 175.6(4) . 10 ?
F5 P2 F6 90.2(3) . 10 ?
F6 P2 F6 88.5(5) . 10 ?
F7 P2 F4 93.4(3) 10 . ?
F7 P2 F4 93.4(3) . . ?
F5 P2 F4 174.6(5) . . ?
F6 P2 F4 85.9(3) . . ?
F6 P2 F4 85.9(3) 10 . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        72.42
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.368
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.117
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[Ni(4)](PF6)2
_database_code_depnum_ccdc_archive 'CCDC 1404050'
_audit_update_record             
;
2015-06-01 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H40 N8 Ni, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C38 H43 F12 N9 Ni P2'
_chemical_formula_weight         974.46

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0643(3)
_cell_length_b                   12.3563(3)
_cell_length_c                   15.4897(3)
_cell_angle_alpha                93.8020(10)
_cell_angle_beta                 99.1400(10)
_cell_angle_gamma                113.3460(10)
_cell_volume                     2071.70(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9228
_cell_measurement_theta_min      2.4075
_cell_measurement_theta_max      28.5895

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8258
_exptl_absorpt_correction_T_max  0.9686
_exptl_absorpt_process_details   
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2012)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'Goebel mirror'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ 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            31462
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         27.87
_reflns_number_total             9867
_reflns_number_gt                7556
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1029P)²+7.5724P] 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         9867
_refine_ls_number_parameters     544
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.2112
_refine_ls_wR_factor_gt          0.1937
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001

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
Ni Ni 0.32109(4) 0.77499(4) 0.23100(3) 0.01740(14) Uani 1 1 d . . .
N1 N 0.3516(3) 0.7131(3) 0.0482(2) 0.0218(6) Uani 1 1 d . . .
N2 N 0.2437(3) 0.8147(3) 0.0492(2) 0.0241(7) Uani 1 1 d . . .
N3 N 0.4963(3) 1.0296(3) 0.2456(2) 0.0233(7) Uani 1 1 d . . .
N4 N 0.5888(3) 0.9173(3) 0.2785(2) 0.0211(6) Uani 1 1 d . . .
N5 N 0.3918(3) 0.7542(3) 0.4212(2) 0.0272(7) Uani 1 1 d . . .
N6 N 0.2972(3) 0.8678(3) 0.4038(2) 0.0300(8) Uani 1 1 d . . .
N7 N 0.0560(3) 0.6123(3) 0.2145(3) 0.0332(8) Uani 1 1 d . . .
N8 N 0.1661(3) 0.5178(3) 0.1929(2) 0.0294(8) Uani 1 1 d . . .
C1 C 0.3056(3) 0.7667(3) 0.1040(3) 0.0203(7) Uani 1 1 d . . .
C2 C 0.3178(4) 0.7286(4) -0.0385(3) 0.0293(9) Uani 1 1 d . . .
H2 H 0.3379 0.6988 -0.0892 0.035 Uiso 1 1 calc R . .
C3 C 0.2519(4) 0.7929(4) -0.0372(3) 0.0307(9) Uani 1 1 d . . .
H3 H 0.2171 0.8189 -0.0866 0.037 Uiso 1 1 calc R . .
C4 C 0.1827(4) 0.8889(4) 0.0768(3) 0.0275(8) Uani 1 1 d . . .
H4A H 0.1778 0.8848 0.1398 0.033 Uiso 1 1 calc R . .
H4B H 0.0975 0.8576 0.0417 0.033 Uiso 1 1 calc R . .
C5 C 0.2521(4) 1.0189(4) 0.0643(3) 0.0315(9) Uani 1 1 d . . .
H5A H 0.2470 1.0237 0.0004 0.038 Uiso 1 1 calc R . .
H5B H 0.2112 1.0667 0.0874 0.038 Uiso 1 1 calc R . .
C6 C 0.3867(4) 1.0723(4) 0.1104(3) 0.0310(9) Uani 1 1 d . . .
H6A H 0.4265 1.1551 0.0980 0.037 Uiso 1 1 calc R . .
H6B H 0.4284 1.0263 0.0858 0.037 Uiso 1 1 calc R . .
C7 C 0.4039(4) 1.0727(4) 0.2109(3) 0.0287(9) Uani 1 1 d . . .
H7A H 0.4288 1.1548 0.2402 0.034 Uiso 1 1 calc R . .
H7B H 0.3241 1.0218 0.2254 0.034 Uiso 1 1 calc R . .
C8 C 0.4750(3) 0.9146(3) 0.2510(2) 0.0205(7) Uani 1 1 d . . .
C9 C 0.6208(4) 1.1023(4) 0.2680(3) 0.0286(9) Uani 1 1 d . . .
H9 H 0.6581 1.1861 0.2687 0.034 Uiso 1 1 calc R . .
C10 C 0.6785(4) 1.0323(4) 0.2884(3) 0.0271(8) Uani 1 1 d . . .
H10 H 0.7649 1.0568 0.3063 0.032 Uiso 1 1 calc R . .
C11 C 0.6170(4) 0.8132(4) 0.2908(3) 0.0235(8) Uani 1 1 d . . .
H11A H 0.6785 0.8145 0.2551 0.028 Uiso 1 1 calc R . .
H11B H 0.5410 0.7402 0.2676 0.028 Uiso 1 1 calc R . .
C12 C 0.6659(4) 0.8059(3) 0.3853(3) 0.0226(8) Uani 1 1 d . . .
C13 C 0.7931(4) 0.8626(4) 0.4185(3) 0.0283(9) Uani 1 1 d . . .
H13 H 0.8458 0.9087 0.3827 0.034 Uiso 1 1 calc R . .
C14 C 0.8431(4) 0.8522(4) 0.5029(3) 0.0329(10) Uani 1 1 d . . .
H14 H 0.9295 0.8919 0.5249 0.039 Uiso 1 1 calc R . .
C15 C 0.7674(4) 0.7842(4) 0.5551(3) 0.0336(10) Uani 1 1 d . . .
H15 H 0.8015 0.7772 0.6130 0.040 Uiso 1 1 calc R . .
C16 C 0.6418(4) 0.7265(4) 0.5226(3) 0.0314(9) Uani 1 1 d . . .
H16 H 0.5901 0.6787 0.5582 0.038 Uiso 1 1 calc R . .
C17 C 0.5896(4) 0.7375(4) 0.4382(3) 0.0241(8) Uani 1 1 d . . .
C18 C 0.4516(4) 0.6737(4) 0.4079(3) 0.0284(9) Uani 1 1 d . . .
H18A H 0.4317 0.6413 0.3444 0.034 Uiso 1 1 calc R . .
H18B H 0.4195 0.6061 0.4413 0.034 Uiso 1 1 calc R . .
C19 C 0.3347(3) 0.7959(3) 0.3576(3) 0.0224(8) Uani 1 1 d . . .
C20 C 0.3907(5) 0.8008(5) 0.5045(3) 0.0425(12) Uani 1 1 d . . .
H20 H 0.4258 0.7856 0.5592 0.051 Uiso 1 1 calc R . .
C21 C 0.3309(5) 0.8711(5) 0.4935(3) 0.0429(12) Uani 1 1 d . . .
H21 H 0.3148 0.9151 0.5388 0.051 Uiso 1 1 calc R . .
C22 C 0.2154(4) 0.9209(4) 0.3666(3) 0.0344(10) Uani 1 1 d . . .
H22A H 0.2121 0.9189 0.3022 0.041 Uiso 1 1 calc R . .
H22B H 0.2483 1.0053 0.3936 0.041 Uiso 1 1 calc R . .
C23 C 0.0859(4) 0.8545(4) 0.3831(3) 0.0362(10) Uani 1 1 d . . .
H23A H 0.0328 0.8929 0.3572 0.043 Uiso 1 1 calc R . .
H23B H 0.0891 0.8612 0.4476 0.043 Uiso 1 1 calc R . .
C24 C 0.0279(4) 0.7229(4) 0.3440(3) 0.0341(10) Uani 1 1 d . . .
H24A H -0.0550 0.6846 0.3582 0.041 Uiso 1 1 calc R . .
H24B H 0.0789 0.6836 0.3719 0.041 Uiso 1 1 calc R . .
C25 C 0.0162(4) 0.7037(5) 0.2439(3) 0.0362(10) Uani 1 1 d . . .
H25A H -0.0709 0.6802 0.2149 0.043 Uiso 1 1 calc R . .
H25B H 0.0664 0.7798 0.2248 0.043 Uiso 1 1 calc R . .
C26 C 0.1736(4) 0.6291(4) 0.2131(3) 0.0233(8) Uani 1 1 d . . .
C27 C -0.0225(5) 0.4939(5) 0.1952(4) 0.0548(16) Uani 1 1 d . . .
H27 H -0.1090 0.4606 0.1921 0.066 Uiso 1 1 calc R . .
C28 C 0.0453(5) 0.4347(5) 0.1817(4) 0.0548(16) Uani 1 1 d . . .
H28 H 0.0165 0.3509 0.1671 0.066 Uiso 1 1 calc R . .
C29 C 0.2691(4) 0.4850(4) 0.1877(3) 0.0290(9) Uani 1 1 d . . .
H29A H 0.2651 0.4232 0.2261 0.035 Uiso 1 1 calc R . .
H29B H 0.3472 0.5557 0.2112 0.035 Uiso 1 1 calc R . .
C30 C 0.2711(4) 0.4386(4) 0.0953(3) 0.0246(8) Uani 1 1 d . . .
C31 C 0.2005(4) 0.3180(4) 0.0636(3) 0.0322(9) Uani 1 1 d . . .
H31 H 0.1533 0.2679 0.1004 0.039 Uiso 1 1 calc R . .
C32 C 0.1979(4) 0.2701(4) -0.0201(3) 0.0335(10) Uani 1 1 d . . .
H32 H 0.1476 0.1884 -0.0412 0.040 Uiso 1 1 calc R . .
C33 C 0.2682(4) 0.3411(4) -0.0728(3) 0.0312(9) Uani 1 1 d . . .
H33 H 0.2670 0.3086 -0.1305 0.037 Uiso 1 1 calc R . .
C34 C 0.3413(4) 0.4610(4) -0.0416(3) 0.0268(8) Uani 1 1 d . . .
H34 H 0.3912 0.5095 -0.0778 0.032 Uiso 1 1 calc R . .
C35 C 0.3423(3) 0.5105(3) 0.0418(3) 0.0219(7) Uani 1 1 d . . .
C36 C 0.4212(4) 0.6424(3) 0.0706(3) 0.0241(8) Uani 1 1 d . . .
H36A H 0.4525 0.6571 0.1352 0.029 Uiso 1 1 calc R . .
H36B H 0.4930 0.6674 0.0415 0.029 Uiso 1 1 calc R . .
P1 P 0.97965(10) 1.05653(10) 0.20062(7) 0.0285(2) Uiso 1 1 d . . .
F1 F 0.9718(3) 1.0596(2) 0.30267(18) 0.0390(6) Uiso 1 1 d . A .
F2 F 0.9867(3) 1.0538(3) 0.0985(2) 0.0473(7) Uiso 1 1 d . A .
F3 F 1.0510(10) 0.9745(10) 0.2096(6) 0.038(2) Uiso 0.474(15) 1 d P A 1
F4 F 0.9094(8) 1.1474(7) 0.1969(4) 0.0244(17) Uiso 0.474(15) 1 d P A 1
F5 F 1.1103(6) 1.1731(8) 0.2261(4) 0.0259(18) Uiso 0.474(15) 1 d P A 1
F6 F 0.8513(8) 0.9458(7) 0.1799(5) 0.0271(18) Uiso 0.474(15) 1 d P A 1
F3A F 1.0032(14) 0.9328(12) 0.1931(7) 0.042(3) Uiso 0.305(12) 1 d P A 2
F4A F 0.9504(15) 1.1641(12) 0.1893(9) 0.052(4) Uiso 0.305(12) 1 d P A 2
F5A F 1.1199(9) 1.1278(13) 0.2215(7) 0.040(3) Uiso 0.305(12) 1 d P A 2
F6A F 0.8290(10) 0.9667(10) 0.1646(7) 0.034(3) Uiso 0.305(12) 1 d P A 2
F3B F 1.0939(16) 1.0209(17) 0.2326(11) 0.041(4) Uiso 0.221(11) 1 d P A 3
F4B F 0.881(2) 1.105(2) 0.1790(15) 0.069(6) Uiso 0.221(11) 1 d P A 3
F5B F 1.0854(18) 1.1987(17) 0.2277(11) 0.052(5) Uiso 0.221(11) 1 d P A 3
F6B F 0.890(2) 0.9230(17) 0.1948(12) 0.061(5) Uiso 0.221(11) 1 d P A 3
P2 P 0.40142(11) 0.54746(11) 0.71372(8) 0.0342(3) Uiso 1 1 d . . .
F7 F 0.5210(12) 0.5530(12) 0.6796(9) 0.059(3) Uiso 0.412(16) 1 d P B 1
F8 F 0.2845(10) 0.5343(12) 0.7564(6) 0.047(3) Uiso 0.412(16) 1 d P B 1
F9 F 0.4820(10) 0.6292(7) 0.8078(6) 0.039(2) Uiso 0.412(16) 1 d P B 1
F10 F 0.3145(12) 0.4636(9) 0.6259(7) 0.047(3) Uiso 0.412(16) 1 d P B 1
F7A F 0.391(2) 0.4837(15) 0.6202(11) 0.077(5) Uiso 0.274(8) 1 d P B 2
F8A F 0.4201(16) 0.6306(12) 0.8021(9) 0.059(4) Uiso 0.274(8) 1 d P B 2
F9A F 0.5497(16) 0.6324(17) 0.7166(12) 0.082(5) Uiso 0.274(8) 1 d P B 2
F10A F 0.274(2) 0.466(2) 0.7238(18) 0.120(8) Uiso 0.274(8) 1 d P B 2
F7B F 0.4866(13) 0.5204(12) 0.6534(10) 0.045(3) Uiso 0.314(15) 1 d P B 3
F8B F 0.3189(15) 0.5801(16) 0.7686(9) 0.057(4) Uiso 0.314(15) 1 d P B 3
F9B F 0.5182(12) 0.6346(9) 0.7858(9) 0.043(3) Uiso 0.314(15) 1 d P B 3
F10B F 0.2844(14) 0.4526(12) 0.6446(10) 0.051(4) Uiso 0.314(15) 1 d P B 3
F11 F 0.4158(4) 0.4428(4) 0.7634(3) 0.0707(10) Uiso 1 1 d . B .
F12 F 0.4026(4) 0.6564(4) 0.6659(3) 0.0754(11) Uiso 1 1 d . B .
N50 N 0.9379(14) 1.3199(13) 0.4069(9) 0.179(5) Uiso 1 1 d D . .
C50 C 1.0376(17) 1.4018(16) 0.4231(12) 0.182(7) Uiso 1 1 d D . .
C51 C 1.1514(16) 1.4872(15) 0.4231(11) 0.174(6) Uiso 1 1 d 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
Ni C8 1.931(4) . ?
Ni C26 1.931(4) . ?
Ni C19 1.933(4) . ?
Ni C1 1.939(4) . ?
N1 C1 1.364(5) . ?
N1 C2 1.389(5) . ?
N1 C36 1.455(5) . ?
N2 C1 1.359(5) . ?
N2 C3 1.374(5) . ?
N2 C4 1.466(5) . ?
N3 C8 1.352(5) . ?
N3 C9 1.380(5) . ?
N3 C7 1.461(5) . ?
N4 C8 1.357(5) . ?
N4 C10 1.383(5) . ?
N4 C11 1.471(5) . ?
N5 C19 1.357(5) . ?
N5 C20 1.383(6) . ?
N5 C18 1.464(5) . ?
N6 C19 1.357(5) . ?
N6 C21 1.377(6) . ?
N6 C22 1.457(6) . ?
N7 C26 1.354(5) . ?
N7 C27 1.371(6) . ?
N7 C25 1.463(6) . ?
N8 C26 1.353(5) . ?
N8 C28 1.385(6) . ?
N8 C29 1.462(6) . ?
C2 C3 1.330(6) . ?
C4 C5 1.531(6) . ?
C5 C6 1.517(6) . ?
C6 C7 1.537(6) . ?
C9 C10 1.332(6) . ?
C11 C12 1.511(5) . ?
C12 C17 1.395(6) . ?
C12 C13 1.400(6) . ?
C13 C14 1.387(6) . ?
C14 C15 1.382(7) . ?
C15 C16 1.383(6) . ?
C16 C17 1.398(6) . ?
C17 C18 1.509(6) . ?
C20 C21 1.335(7) . ?
C22 C23 1.522(7) . ?
C23 C24 1.528(7) . ?
C24 C25 1.530(7) . ?
C27 C28 1.326(8) . ?
C29 C30 1.514(6) . ?
C30 C35 1.391(6) . ?
C30 C31 1.398(6) . ?
C31 C32 1.379(6) . ?
C32 C33 1.371(7) . ?
C33 C34 1.393(6) . ?
C34 C35 1.388(6) . ?
C35 C36 1.517(5) . ?
P1 F4A 1.518(13) . ?
P1 F5A 1.533(10) . ?
P1 F4B 1.54(2) . ?
P1 F6B 1.560(18) . ?
P1 F3 1.569(7) . ?
P1 F6 1.574(6) . ?
P1 F2 1.597(3) . ?
P1 F1 1.597(3) . ?
P1 F3B 1.623(14) . ?
P1 F5 1.625(6) . ?
P1 F4 1.652(7) . ?
P1 F3A 1.662(11) . ?
P2 F10A 1.50(2) . ?
P2 F8B 1.555(13) . ?
P2 F7A 1.563(17) . ?
P2 F12 1.575(4) . ?
P2 F8A 1.585(14) . ?
P2 F10 1.588(10) . ?
P2 F9B 1.591(10) . ?
P2 F7 1.591(10) . ?
P2 F10B 1.598(13) . ?
P2 F11 1.601(4) . ?
P2 F7B 1.605(11) . ?
P2 F8 1.607(9) . ?
N50 C50 1.199(14) . ?
C50 C51 1.360(15) . ?

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
C8 Ni C26 176.06(16) . . ?
C8 Ni C19 86.32(16) . . ?
C26 Ni C19 93.10(16) . . ?
C8 Ni C1 91.76(15) . . ?
C26 Ni C1 89.13(16) . . ?
C19 Ni C1 175.08(16) . . ?
C1 N1 C2 110.8(3) . . ?
C1 N1 C36 127.4(3) . . ?
C2 N1 C36 121.7(3) . . ?
C1 N2 C3 111.7(3) . . ?
C1 N2 C4 125.7(3) . . ?
C3 N2 C4 122.4(3) . . ?
C8 N3 C9 111.1(3) . . ?
C8 N3 C7 125.6(3) . . ?
C9 N3 C7 122.9(3) . . ?
C8 N4 C10 110.7(3) . . ?
C8 N4 C11 125.9(3) . . ?
C10 N4 C11 123.3(3) . . ?
C19 N5 C20 111.0(4) . . ?
C19 N5 C18 126.9(3) . . ?
C20 N5 C18 122.0(4) . . ?
C19 N6 C21 111.4(4) . . ?
C19 N6 C22 125.8(4) . . ?
C21 N6 C22 122.2(4) . . ?
C26 N7 C27 111.2(4) . . ?
C26 N7 C25 125.9(4) . . ?
C27 N7 C25 122.4(4) . . ?
C26 N8 C28 110.4(4) . . ?
C26 N8 C29 126.5(4) . . ?
C28 N8 C29 123.0(4) . . ?
N2 C1 N1 103.5(3) . . ?
N2 C1 Ni 126.7(3) . . ?
N1 C1 Ni 129.8(3) . . ?
C3 C2 N1 107.0(4) . . ?
C2 C3 N2 107.0(4) . . ?
N2 C4 C5 111.5(3) . . ?
C6 C5 C4 113.3(3) . . ?
C5 C6 C7 112.7(4) . . ?
N3 C7 C6 112.8(3) . . ?
N3 C8 N4 104.2(3) . . ?
N3 C8 Ni 129.9(3) . . ?
N4 C8 Ni 125.8(3) . . ?
C10 C9 N3 106.9(4) . . ?
C9 C10 N4 107.1(4) . . ?
N4 C11 C12 115.0(3) . . ?
C17 C12 C13 119.0(4) . . ?
C17 C12 C11 122.2(3) . . ?
C13 C12 C11 118.7(4) . . ?
C14 C13 C12 120.8(4) . . ?
C15 C14 C13 120.1(4) . . ?
C14 C15 C16 119.6(4) . . ?
C15 C16 C17 121.0(4) . . ?
C12 C17 C16 119.4(4) . . ?
C12 C17 C18 122.5(4) . . ?
C16 C17 C18 118.0(4) . . ?
N5 C18 C17 111.1(3) . . ?
N5 C19 N6 103.8(3) . . ?
N5 C19 Ni 129.9(3) . . ?
N6 C19 Ni 126.0(3) . . ?
C21 C20 N5 106.9(4) . . ?
C20 C21 N6 106.8(4) . . ?
N6 C22 C23 111.0(4) . . ?
C22 C23 C24 113.1(4) . . ?
C23 C24 C25 112.8(4) . . ?
N7 C25 C24 112.9(4) . . ?
N8 C26 N7 104.2(3) . . ?
N8 C26 Ni 126.0(3) . . ?
N7 C26 Ni 129.8(3) . . ?
C28 C27 N7 107.0(4) . . ?
C27 C28 N8 107.2(4) . . ?
N8 C29 C30 114.1(4) . . ?
C35 C30 C31 118.8(4) . . ?
C35 C30 C29 122.7(4) . . ?
C31 C30 C29 118.4(4) . . ?
C32 C31 C30 121.4(4) . . ?
C33 C32 C31 119.7(4) . . ?
C32 C33 C34 119.8(4) . . ?
C35 C34 C33 120.9(4) . . ?
C34 C35 C30 119.4(4) . . ?
C34 C35 C36 118.1(4) . . ?
C30 C35 C36 122.5(3) . . ?
N1 C36 C35 111.5(3) . . ?
F4A P1 F5A 95.0(7) . . ?
F4A P1 F4B 32.3(11) . . ?
F5A P1 F4B 127.3(11) . . ?
F4A P1 F6B 129.5(12) . . ?
F5A P1 F6B 135.5(11) . . ?
F4B P1 F6B 97.2(11) . . ?
F4A P1 F3 161.8(7) . . ?
F5A P1 F3 67.5(6) . . ?
F4B P1 F3 164.3(10) . . ?
F6B P1 F3 68.3(9) . . ?
F4A P1 F6 105.5(7) . . ?
F5A P1 F6 159.3(6) . . ?
F4B P1 F6 73.3(10) . . ?
F6B P1 F6 24.2(8) . . ?
F3 P1 F6 91.8(5) . . ?
F4A P1 F2 85.1(6) . . ?
F5A P1 F2 87.4(4) . . ?
F4B P1 F2 86.8(9) . . ?
F6B P1 F2 96.8(7) . . ?
F3 P1 F2 89.0(3) . . ?
F6 P1 F2 91.9(3) . . ?
F4A P1 F1 94.5(6) . . ?
F5A P1 F1 92.8(4) . . ?
F4B P1 F1 92.8(8) . . ?
F6B P1 F1 83.2(7) . . ?
F3 P1 F1 91.4(3) . . ?
F6 P1 F1 88.0(3) . . ?
F2 P1 F1 179.56(17) . . ?
F4A P1 F3B 141.5(9) . . ?
F5A P1 F3B 47.1(8) . . ?
F4B P1 F3B 172.6(11) . . ?
F6B P1 F3B 88.6(10) . . ?
F3 P1 F3B 22.9(5) . . ?
F6 P1 F3B 112.7(7) . . ?
F2 P1 F3B 97.2(5) . . ?
F1 P1 F3B 83.2(5) . . ?
F4A P1 F5 73.3(6) . . ?
F5A P1 F5 22.3(4) . . ?
F4B P1 F5 105.5(10) . . ?
F6B P1 F5 156.5(10) . . ?
F3 P1 F5 89.6(5) . . ?
F6 P1 F5 177.2(4) . . ?
F2 P1 F5 90.5(2) . . ?
F1 P1 F5 89.6(2) . . ?
F3B P1 F5 68.3(7) . . ?
F4A P1 F4 17.2(6) . . ?
F5A P1 F4 110.4(6) . . ?
F4B P1 F4 18.5(9) . . ?
F6B P1 F4 113.5(10) . . ?
F3 P1 F4 176.7(5) . . ?
F6 P1 F4 90.3(4) . . ?
F2 P1 F4 93.5(3) . . ?
F1 P1 F4 86.1(3) . . ?
F3B P1 F4 154.1(7) . . ?
F5 P1 F4 88.2(4) . . ?
F4A P1 F3A 169.5(7) . . ?
F5A P1 F3A 88.2(6) . . ?
F4B P1 F3A 143.1(11) . . ?
F6B P1 F3A 48.4(10) . . ?
F3 P1 F3A 21.3(4) . . ?
F6 P1 F3A 71.1(5) . . ?
F2 P1 F3A 85.1(4) . . ?
F1 P1 F3A 95.2(4) . . ?
F3B P1 F3A 43.9(8) . . ?
F5 P1 F3A 110.5(5) . . ?
F4 P1 F3A 161.3(6) . . ?
F10A P2 F8B 53.6(12) . . ?
F10A P2 F7A 95.0(12) . . ?
F8B P2 F7A 139.1(10) . . ?
F10A P2 F12 112.7(10) . . ?
F8B P2 F12 84.1(6) . . ?
F7A P2 F12 86.2(6) . . ?
F10A P2 F8A 91.0(12) . . ?
F8B P2 F8A 42.6(8) . . ?
F7A P2 F8A 171.1(8) . . ?
F12 P2 F8A 85.5(6) . . ?
F10A P2 F10 65.1(11) . . ?
F8B P2 F10 107.7(7) . . ?
F7A P2 F10 32.2(7) . . ?
F12 P2 F10 87.4(4) . . ?
F8A P2 F10 150.0(8) . . ?
F10A P2 F9B 130.5(12) . . ?
F8B P2 F9B 88.3(7) . . ?
F7A P2 F9B 131.4(10) . . ?
F12 P2 F9B 90.0(4) . . ?
F8A P2 F9B 45.6(8) . . ?
F10 P2 F9B 163.5(7) . . ?
F10A P2 F7 144.5(12) . . ?
F8B P2 F7 160.3(8) . . ?
F7A P2 F7 59.1(9) . . ?
F12 P2 F7 91.0(4) . . ?
F8A P2 F7 118.0(9) . . ?
F10 P2 F7 91.1(6) . . ?
F9B P2 F7 72.6(6) . . ?
F10A P2 F10B 47.7(11) . . ?
F8B P2 F10B 92.2(7) . . ?
F7A P2 F10B 49.0(9) . . ?
F12 P2 F10B 93.9(5) . . ?
F8A P2 F10B 134.7(9) . . ?
F10 P2 F10B 17.5(6) . . ?
F9B P2 F10B 176.1(6) . . ?
F7 P2 F10B 107.2(7) . . ?
F10A P2 F11 73.4(10) . . ?
F8B P2 F11 99.9(6) . . ?
F7A P2 F11 93.7(6) . . ?
F12 P2 F11 173.9(2) . . ?
F8A P2 F11 94.3(6) . . ?
F10 P2 F11 95.7(4) . . ?
F9B P2 F11 85.5(4) . . ?
F7 P2 F11 83.8(4) . . ?
F10B P2 F11 90.6(5) . . ?
F10A P2 F7B 128.2(13) . . ?
F8B P2 F7B 176.3(7) . . ?
F7A P2 F7B 39.9(8) . . ?
F12 P2 F7B 92.2(4) . . ?
F8A P2 F7B 137.5(9) . . ?
F10 P2 F7B 71.8(6) . . ?
F9B P2 F7B 92.0(7) . . ?
F7 P2 F7B 19.4(5) . . ?
F10B P2 F7B 87.8(7) . . ?
F11 P2 F7B 83.8(4) . . ?
F10A P2 F8 33.7(10) . . ?
F8B P2 F8 19.9(6) . . ?
F7A P2 F8 123.5(9) . . ?
F12 P2 F8 94.8(4) . . ?
F8A P2 F8 60.3(7) . . ?
F10 P2 F8 91.4(6) . . ?
F9B P2 F8 105.1(6) . . ?
F7 P2 F8 173.9(5) . . ?
F10B P2 F8 74.7(6) . . ?
F11 P2 F8 90.4(4) . . ?
F7B P2 F8 161.5(6) . . ?
N50 C50 C51 168(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.276
_refine_diff_density_min         -1.357
_refine_diff_density_rms         0.118
####################################################################### 
# 
# 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_[Pd(4)](PF6)2
_database_code_depnum_ccdc_archive 'CCDC 1404051'
_audit_update_record             
;
2015-06-01 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H40 N8 Pd, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C38 H43 F12 N9 P2 Pd'
_chemical_formula_weight         1022.15

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0953(5)
_cell_length_b                   12.4132(5)
_cell_length_c                   15.6467(7)
_cell_angle_alpha                92.8700(10)
_cell_angle_beta                 99.6370(10)
_cell_angle_gamma                112.9970(10)
_cell_volume                     2114.67(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    10997
_cell_measurement_theta_min      2.3165
_cell_measurement_theta_max      30.118

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1036
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9250
_exptl_absorpt_correction_T_max  0.9820
_exptl_absorpt_process_details   
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2012)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(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  'CCD area detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_detector_area_resol_mean 80
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25199
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         30.15
_reflns_number_total             12366
_reflns_number_gt                10812
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0529P)²+3.2018P] 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         12366
_refine_ls_number_parameters     596
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1080
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.825502(14) 0.774745(14) 0.730699(10) 0.01574(5) Uani 1 1 d . . .
N1 N 0.89984(19) 0.7529(2) 0.92538(13) 0.0255(4) Uani 1 1 d . . .
N2 N 0.7990(2) 0.8611(2) 0.90881(14) 0.0289(4) Uani 1 1 d . . .
N3 N 0.55457(19) 0.6073(2) 0.71789(16) 0.0314(5) Uani 1 1 d . . .
N4 N 0.6622(2) 0.51070(18) 0.69407(15) 0.0283(4) Uani 1 1 d . . .
N5 N 0.85169(17) 0.71082(17) 0.54372(13) 0.0204(4) Uani 1 1 d . . .
N6 N 0.74817(18) 0.81729(18) 0.54330(13) 0.0220(4) Uani 1 1 d . . .
N7 N 1.00465(18) 1.03539(17) 0.74560(13) 0.0219(4) Uani 1 1 d . . .
N8 N 1.10131(17) 0.92616(16) 0.78093(12) 0.0189(3) Uani 1 1 d . . .
C1 C 0.8402(2) 0.7939(2) 0.86339(15) 0.0212(4) Uani 1 1 d . . .
C2 C 0.8959(3) 0.7939(3) 1.00831(18) 0.0410(7) Uani 1 1 d . . .
H2 H 0.9317 0.7776 1.0622 0.049 Uiso 1 1 calc R . .
C3 C 0.8319(3) 0.8611(3) 0.99773(19) 0.0437(8) Uani 1 1 d . . .
H3 H 0.8128 0.9010 1.0427 0.052 Uiso 1 1 calc R . .
C4 C 0.7175(3) 0.9160(2) 0.87218(19) 0.0321(5) Uani 1 1 d . . .
H4A H 0.7172 0.9187 0.8090 0.039 Uiso 1 1 calc R . .
H4B H 0.7488 0.9981 0.9009 0.039 Uiso 1 1 calc R . .
C5 C 0.5867(3) 0.8479(3) 0.88475(19) 0.0331(6) Uani 1 1 d . . .
H5A H 0.5865 0.8522 0.9481 0.040 Uiso 1 1 calc R . .
H5B H 0.5342 0.8864 0.8575 0.040 Uiso 1 1 calc R . .
C6 C 0.5316(3) 0.7185(3) 0.84549(19) 0.0328(6) Uani 1 1 d . . .
H6A H 0.4493 0.6789 0.8594 0.039 Uiso 1 1 calc R . .
H6B H 0.5837 0.6798 0.8730 0.039 Uiso 1 1 calc R . .
C7 C 0.5198(2) 0.7017(3) 0.74609(19) 0.0338(6) Uani 1 1 d . . .
H7A H 0.4339 0.6828 0.7172 0.041 Uiso 1 1 calc R . .
H7B H 0.5728 0.7764 0.7276 0.041 Uiso 1 1 calc R . .
C8 C 0.6697(2) 0.6218(2) 0.71289(15) 0.0218(4) Uani 1 1 d . . .
C9 C 0.4758(3) 0.4890(3) 0.7030(3) 0.0527(9) Uani 1 1 d . . .
H9 H 0.3906 0.4570 0.7036 0.063 Uiso 1 1 calc R . .
C10 C 0.5426(3) 0.4281(3) 0.6876(3) 0.0509(9) Uani 1 1 d . . .
H10 H 0.5137 0.3449 0.6749 0.061 Uiso 1 1 calc R . .
C11 C 0.7650(2) 0.4786(2) 0.68638(16) 0.0263(5) Uani 1 1 d . . .
H11A H 0.7628 0.4161 0.7238 0.032 Uiso 1 1 calc R . .
H11B H 0.8427 0.5483 0.7091 0.032 Uiso 1 1 calc R . .
C12 C 0.7651(2) 0.4355(2) 0.59454(16) 0.0239(4) Uani 1 1 d . . .
C13 C 0.6926(3) 0.3172(2) 0.56242(19) 0.0314(5) Uani 1 1 d . . .
H13 H 0.6435 0.2677 0.5981 0.038 Uiso 1 1 calc R . .
C14 C 0.6906(3) 0.2702(2) 0.47954(19) 0.0328(6) Uani 1 1 d . . .
H14 H 0.6394 0.1898 0.4585 0.039 Uiso 1 1 calc R . .
C15 C 0.7636(2) 0.3410(2) 0.42774(17) 0.0295(5) Uani 1 1 d . . .
H15 H 0.7632 0.3096 0.3710 0.035 Uiso 1 1 calc R . .
C16 C 0.8378(2) 0.4586(2) 0.45935(17) 0.0268(5) Uani 1 1 d . . .
H16 H 0.8891 0.5068 0.4241 0.032 Uiso 1 1 calc R . .
C17 C 0.8383(2) 0.5070(2) 0.54160(15) 0.0217(4) Uani 1 1 d . . .
C18 C 0.9183(2) 0.6369(2) 0.56957(16) 0.0222(4) Uani 1 1 d . . .
H18A H 0.9468 0.6507 0.6338 0.027 Uiso 1 1 calc R . .
H18B H 0.9914 0.6597 0.5427 0.027 Uiso 1 1 calc R . .
C19 C 0.80821(19) 0.76648(19) 0.59732(14) 0.0184(4) Uani 1 1 d . . .
C20 C 0.8194(2) 0.7264(2) 0.45727(16) 0.0269(5) Uani 1 1 d . . .
H20 H 0.8390 0.6957 0.4078 0.032 Uiso 1 1 calc R . .
C21 C 0.7549(2) 0.7938(2) 0.45724(16) 0.0278(5) Uani 1 1 d . . .
H21 H 0.7207 0.8201 0.4077 0.033 Uiso 1 1 calc R . .
C22 C 0.6889(2) 0.8924(2) 0.57005(17) 0.0257(5) Uani 1 1 d . . .
H22A H 0.6814 0.8853 0.6318 0.031 Uiso 1 1 calc R . .
H22B H 0.6051 0.8643 0.5340 0.031 Uiso 1 1 calc R . .
C23 C 0.7599(2) 1.0219(2) 0.56057(18) 0.0292(5) Uani 1 1 d . . .
H23A H 0.7573 1.0302 0.4978 0.035 Uiso 1 1 calc R . .
H23B H 0.7188 1.0691 0.5832 0.035 Uiso 1 1 calc R . .
C24 C 0.8935(2) 1.0717(2) 0.60885(18) 0.0293(5) Uani 1 1 d . . .
H24A H 0.9356 1.1532 0.5956 0.035 Uiso 1 1 calc R . .
H24B H 0.9342 1.0238 0.5868 0.035 Uiso 1 1 calc R . .
C25 C 0.9084(2) 1.0733(2) 0.70806(17) 0.0262(5) Uani 1 1 d . . .
H25A H 0.9287 1.1542 0.7353 0.031 Uiso 1 1 calc R . .
H25B H 0.8296 1.0205 0.7219 0.031 Uiso 1 1 calc R . .
C26 C 0.9870(2) 0.92175(19) 0.75219(14) 0.0188(4) Uani 1 1 d . . .
C27 C 1.1282(2) 1.1097(2) 0.76877(17) 0.0254(5) Uani 1 1 d . . .
H27 H 1.1632 1.1929 0.7689 0.031 Uiso 1 1 calc R . .
C28 C 1.1890(2) 1.0415(2) 0.79095(16) 0.0246(5) Uani 1 1 d . . .
H28 H 1.2751 1.0671 0.8098 0.029 Uiso 1 1 calc R . .
C29 C 1.1313(2) 0.8233(2) 0.79442(15) 0.0206(4) Uani 1 1 d . . .
H29A H 1.1943 0.8263 0.7605 0.025 Uiso 1 1 calc R . .
H29B H 1.0569 0.7508 0.7705 0.025 Uiso 1 1 calc R . .
C30 C 1.1779(2) 0.81409(19) 0.88853(15) 0.0202(4) Uani 1 1 d . . .
C31 C 1.3036(2) 0.8714(2) 0.92293(16) 0.0247(5) Uani 1 1 d . . .
H31 H 1.3562 0.9183 0.8879 0.030 Uiso 1 1 calc R . .
C32 C 1.3535(2) 0.8612(2) 1.00749(17) 0.0277(5) Uani 1 1 d . . .
H32 H 1.4391 0.9016 1.0300 0.033 Uiso 1 1 calc R . .
C33 C 1.2778(2) 0.7921(2) 1.05837(17) 0.0288(5) Uani 1 1 d . . .
H33 H 1.3113 0.7850 1.1162 0.035 Uiso 1 1 calc R . .
C34 C 1.1533(2) 0.7334(2) 1.02511(17) 0.0272(5) Uani 1 1 d . . .
H34 H 1.1019 0.6851 1.0602 0.033 Uiso 1 1 calc R . .
C35 C 1.1020(2) 0.7439(2) 0.94077(15) 0.0218(4) Uani 1 1 d . . .
C36 C 0.9646(2) 0.6779(2) 0.90981(17) 0.0251(5) Uani 1 1 d . . .
H36A H 0.9461 0.6501 0.8466 0.030 Uiso 1 1 calc R . .
H36B H 0.9351 0.6078 0.9410 0.030 Uiso 1 1 calc R . .
P1 P 0.48305(6) 0.04803(6) 0.69656(4) 0.02429(12) Uani 1 1 d . . .
F1 F 0.49118(17) 0.04480(16) 0.59567(12) 0.0408(4) Uiso 1 1 d . A .
F2 F 0.47438(15) 0.05166(15) 0.79779(11) 0.0355(4) Uiso 1 1 d . A .
F3 F 0.6204(4) 0.1446(6) 0.7189(3) 0.0253(9) Uiso 0.40 1 d P A 1
F4 F 0.3412(5) -0.0498(5) 0.6679(3) 0.0227(9) Uiso 0.40 1 d P B 1
F5 F 0.5303(6) -0.0554(5) 0.6984(3) 0.0302(9) Uiso 0.40 1 d P A 1
F6 F 0.4307(7) 0.1508(6) 0.6933(4) 0.0341(15) Uiso 0.40 1 d P C 1
F3B F 0.6054(5) 0.1780(5) 0.7231(3) 0.0288(11) Uiso 0.35 1 d P D 2
F4B F 0.3680(6) -0.0674(5) 0.6821(4) 0.0354(15) Uiso 0.35 1 d P A 2
F5B F 0.5743(7) -0.0160(7) 0.7189(4) 0.0359(12) Uiso 0.35 1 d P A 2
F6B F 0.4026(7) 0.1248(7) 0.6812(5) 0.0367(17) Uiso 0.35 1 d P A 2
F3C F 0.6236(9) 0.1010(12) 0.7200(7) 0.024(2) Uiso 0.15 1 d P A 3
F4C F 0.3294(12) -0.0181(16) 0.6619(8) 0.034(3) Uiso 0.15 1 d P E 3
F5C F 0.4813(14) -0.0889(11) 0.6919(7) 0.029(2) Uiso 0.15 1 d P F 3
F6C F 0.4642(12) 0.1627(10) 0.6805(7) 0.022(2) Uiso 0.15 1 d P A 3
F3D F 0.6145(13) 0.0365(16) 0.7343(9) 0.018(3) Uiso 0.10 1 d P G 4
F4D F 0.3554(17) 0.053(2) 0.6707(11) 0.032(3) Uiso 0.10 1 d P A 4
F5D F 0.4135(16) -0.0929(13) 0.6971(9) 0.022(3) Uiso 0.10 1 d P A 4
F6D F 0.537(2) 0.1829(17) 0.7062(13) 0.043(4) Uiso 0.10 1 d P A 4
P2 P 0.09825(7) 0.45509(6) 0.78599(5) 0.03280(15) Uani 1 1 d . . .
F7 F 0.2117(5) 0.4708(6) 0.7406(4) 0.0552(13) Uiso 0.45 1 d P H 1
F8 F -0.0189(6) 0.4501(6) 0.8240(4) 0.0627(14) Uiso 0.45 1 d P H 1
F9 F 0.0147(6) 0.3731(5) 0.6937(4) 0.0519(12) Uiso 0.45 1 d P I 1
F10 F 0.1845(6) 0.5401(5) 0.8695(4) 0.0527(12) Uiso 0.45 1 d P H 1
F11 F 0.0738(6) 0.3369(5) 0.8277(4) 0.0608(19) Uiso 0.45 1 d P H 1
F12 F 0.1005(6) 0.5698(5) 0.7399(4) 0.0492(16) Uiso 0.45 1 d P J 1
F7B F 0.2295(10) 0.5382(10) 0.7762(8) 0.086(3) Uiso 0.30 1 d P H 2
F8B F -0.0434(9) 0.3693(9) 0.7897(6) 0.074(2) Uiso 0.30 1 d P K 2
F9B F 0.0813(8) 0.3736(7) 0.6984(5) 0.0544(17) Uiso 0.30 1 d P H 2
F10B F 0.1135(9) 0.5191(7) 0.8798(5) 0.0612(19) Uiso 0.30 1 d P H 2
F11B F 0.1587(11) 0.3727(10) 0.8365(7) 0.078(4) Uiso 0.30 1 d P L 2
F12B F 0.0635(8) 0.5500(7) 0.7293(4) 0.0237(12) Uiso 0.30 1 d P M 2
F7C F 0.1736(9) 0.4199(9) 0.7267(6) 0.0462(19) Uiso 0.25 1 d P H 3
F8C F 0.0243(10) 0.4875(8) 0.8548(6) 0.050(2) Uiso 0.25 1 d P N 3
F9C F -0.0224(9) 0.3664(8) 0.7182(7) 0.050(2) Uiso 0.25 1 d P H 3
F10C F 0.2208(10) 0.5550(9) 0.8474(7) 0.055(2) Uiso 0.25 1 d P H 3
F11C F 0.1162(9) 0.3538(7) 0.8372(4) 0.0191(12) Uiso 0.25 1 d P H 3
F12C F 0.0392(11) 0.5324(10) 0.7481(9) 0.063(4) Uiso 0.25 1 d P H 3
N41 N 0.5689(4) 0.6978(5) 0.0853(3) 0.1011(17) Uani 1 1 d . . .
C40 C 0.3522(5) 0.5315(4) 0.0556(4) 0.0856(16) Uani 1 1 d . . .
H40A H 0.3505 0.4632 0.0202 0.128 Uiso 1 1 calc R . .
H40B H 0.2929 0.5590 0.0245 0.128 Uiso 1 1 calc R . .
H40C H 0.3307 0.5087 0.1117 0.128 Uiso 1 1 calc R . .
C41 C 0.4735(5) 0.6249(5) 0.0710(3) 0.0674(11) 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
Pd1 C26 2.047(2) . ?
Pd1 C1 2.048(2) . ?
Pd1 C8 2.051(2) . ?
Pd1 C19 2.056(2) . ?
N1 C1 1.350(3) . ?
N1 C2 1.385(3) . ?
N1 C36 1.467(3) . ?
N2 C1 1.355(3) . ?
N2 C3 1.382(4) . ?
N2 C4 1.461(3) . ?
N3 C8 1.349(3) . ?
N3 C9 1.384(4) . ?
N3 C7 1.463(4) . ?
N4 C8 1.360(3) . ?
N4 C10 1.391(3) . ?
N4 C11 1.467(3) . ?
N5 C19 1.353(3) . ?
N5 C20 1.389(3) . ?
N5 C18 1.470(3) . ?
N6 C19 1.358(3) . ?
N6 C21 1.386(3) . ?
N6 C22 1.464(3) . ?
N7 C26 1.354(3) . ?
N7 C27 1.387(3) . ?
N7 C25 1.465(3) . ?
N8 C26 1.359(3) . ?
N8 C28 1.391(3) . ?
N8 C29 1.472(3) . ?
C2 C3 1.341(5) . ?
C4 C5 1.528(4) . ?
C5 C6 1.526(4) . ?
C6 C7 1.534(4) . ?
C9 C10 1.344(5) . ?
C11 C12 1.509(3) . ?
C12 C13 1.397(3) . ?
C12 C17 1.401(3) . ?
C13 C14 1.388(4) . ?
C14 C15 1.384(4) . ?
C15 C16 1.392(4) . ?
C16 C17 1.391(3) . ?
C17 C18 1.515(3) . ?
C20 C21 1.347(4) . ?
C22 C23 1.528(4) . ?
C23 C24 1.526(4) . ?
C24 C25 1.531(4) . ?
C27 C28 1.345(4) . ?
C29 C30 1.513(3) . ?
C30 C31 1.397(3) . ?
C30 C35 1.403(3) . ?
C31 C32 1.393(3) . ?
C32 C33 1.380(4) . ?
C33 C34 1.383(4) . ?
C34 C35 1.396(3) . ?
C35 C36 1.515(3) . ?
P1 F6D 1.529(19) . ?
P1 F4B 1.531(6) . ?
P1 F3C 1.534(10) . ?
P1 F6C 1.553(11) . ?
P1 F4D 1.556(16) . ?
P1 F3 1.589(4) . ?
P1 F5 1.596(4) . ?
P1 F1 1.5975(19) . ?
P1 F5B 1.599(5) . ?
P1 F2 1.6044(18) . ?
P1 F6B 1.606(7) . ?
P1 F5D 1.619(14) . ?
P2 F12C 1.495(12) . ?
P2 F7B 1.558(11) . ?
P2 F7C 1.561(9) . ?
P2 F10 1.567(6) . ?
P2 F11 1.577(6) . ?
P2 F10B 1.581(8) . ?
P2 F11C 1.589(7) . ?
P2 F9B 1.596(8) . ?
P2 F7 1.599(6) . ?
P2 F9C 1.605(9) . ?
P2 F8 1.607(6) . ?
P2 F10C 1.621(10) . ?
N41 C41 1.130(6) . ?
C40 C41 1.443(7) . ?

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
C26 Pd1 C1 86.06(9) . . ?
C26 Pd1 C8 176.40(9) . . ?
C1 Pd1 C8 92.64(9) . . ?
C26 Pd1 C19 92.50(8) . . ?
C1 Pd1 C19 175.81(9) . . ?
C8 Pd1 C19 89.02(9) . . ?
C1 N1 C2 111.1(2) . . ?
C1 N1 C36 125.9(2) . . ?
C2 N1 C36 123.0(2) . . ?
C1 N2 C3 111.0(2) . . ?
C1 N2 C4 126.4(2) . . ?
C3 N2 C4 122.2(2) . . ?
C8 N3 C9 111.0(2) . . ?
C8 N3 C7 124.8(2) . . ?
C9 N3 C7 123.8(2) . . ?
C8 N4 C10 110.6(2) . . ?
C8 N4 C11 126.0(2) . . ?
C10 N4 C11 123.3(2) . . ?
C19 N5 C20 111.1(2) . . ?
C19 N5 C18 126.30(19) . . ?
C20 N5 C18 122.5(2) . . ?
C19 N6 C21 110.8(2) . . ?
C19 N6 C22 126.1(2) . . ?
C21 N6 C22 123.0(2) . . ?
C26 N7 C27 111.0(2) . . ?
C26 N7 C25 124.5(2) . . ?
C27 N7 C25 124.0(2) . . ?
C26 N8 C28 110.78(19) . . ?
C26 N8 C29 125.43(19) . . ?
C28 N8 C29 123.67(19) . . ?
N1 C1 N2 104.5(2) . . ?
N1 C1 Pd1 129.33(17) . . ?
N2 C1 Pd1 126.00(17) . . ?
C3 C2 N1 106.7(2) . . ?
C2 C3 N2 106.8(2) . . ?
N2 C4 C5 111.4(2) . . ?
C6 C5 C4 113.4(2) . . ?
C5 C6 C7 113.2(2) . . ?
N3 C7 C6 112.0(2) . . ?
N3 C8 N4 104.8(2) . . ?
N3 C8 Pd1 129.04(18) . . ?
N4 C8 Pd1 126.14(17) . . ?
C10 C9 N3 107.0(3) . . ?
C9 C10 N4 106.6(3) . . ?
N4 C11 C12 114.5(2) . . ?
C13 C12 C17 118.6(2) . . ?
C13 C12 C11 118.1(2) . . ?
C17 C12 C11 123.2(2) . . ?
C14 C13 C12 121.5(3) . . ?
C15 C14 C13 119.6(2) . . ?
C14 C15 C16 119.5(2) . . ?
C17 C16 C15 121.2(2) . . ?
C16 C17 C12 119.5(2) . . ?
C16 C17 C18 117.7(2) . . ?
C12 C17 C18 122.8(2) . . ?
N5 C18 C17 111.61(18) . . ?
N5 C19 N6 104.64(19) . . ?
N5 C19 Pd1 129.09(16) . . ?
N6 C19 Pd1 126.27(16) . . ?
C21 C20 N5 106.6(2) . . ?
C20 C21 N6 106.9(2) . . ?
N6 C22 C23 112.5(2) . . ?
C24 C23 C22 113.3(2) . . ?
C23 C24 C25 113.4(2) . . ?
N7 C25 C24 112.4(2) . . ?
N7 C26 N8 104.61(19) . . ?
N7 C26 Pd1 128.75(16) . . ?
N8 C26 Pd1 126.56(16) . . ?
C28 C27 N7 106.8(2) . . ?
C27 C28 N8 106.7(2) . . ?
N8 C29 C30 115.10(18) . . ?
C31 C30 C35 118.5(2) . . ?
C31 C30 C29 118.4(2) . . ?
C35 C30 C29 123.0(2) . . ?
C32 C31 C30 121.3(2) . . ?
C33 C32 C31 119.7(2) . . ?
C32 C33 C34 119.9(2) . . ?
C33 C34 C35 121.0(2) . . ?
C34 C35 C30 119.6(2) . . ?
C34 C35 C36 117.6(2) . . ?
C30 C35 C36 122.7(2) . . ?
N1 C36 C35 111.4(2) . . ?
F1 P1 F2 179.67(10) . . ?
F3 P1 F1 88.37(17) . . ?
F3 P1 F2 91.73(17) . . ?
F3 P1 F5 90.8(3) . . ?
F5 P1 F1 86.16(18) . . ?
F5 P1 F2 94.15(18) . . ?
F4B P1 F5B 93.5(4) . . ?
F4B P1 F6B 91.9(4) . . ?
F5B P1 F6B 173.7(4) . . ?
F3C P1 F6C 98.8(7) . . ?
F4D P1 F5D 88.6(10) . . ?
F6D P1 F4D 86.6(12) . . ?
F6D P1 F5D 171.3(9) . . ?
F7 P2 F8 173.1(3) . . ?
F10 P2 F7 92.0(3) . . ?
F10 P2 F8 89.5(3) . . ?
F10 P2 F11 96.3(3) . . ?
F11 P2 F7 103.5(3) . . ?
F11 P2 F8 83.0(3) . . ?
F7B P2 F9B 90.6(5) . . ?
F7B P2 F10B 93.2(6) . . ?
F10B P2 F9B 171.4(4) . . ?
F7C P2 F9C 86.8(5) . . ?
F7C P2 F10C 92.4(5) . . ?
F7C P2 F11C 81.7(4) . . ?
F9C P2 F10C 173.9(5) . . ?
F11C P2 F9C 94.3(5) . . ?
F11C P2 F10C 91.5(5) . . ?
F12C P2 F7C 114.6(6) . . ?
F12C P2 F9C 75.5(6) . . ?
F12C P2 F10C 99.4(6) . . ?
F12C P2 F11C 159.7(6) . . ?
N41 C41 C40 178.2(6) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        30.15
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.296
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.092
####################################################################### 
# 
# 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_[Pt(4)](PF6)2
_database_code_depnum_ccdc_archive 'CCDC 1404052'
_audit_update_record             
;
2015-06-01 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H40 N8 Pt, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C38 H43 F12 N9 P2 Pt'
_chemical_formula_weight         1110.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7030 8.3910 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0669(2)
_cell_length_b                   12.3711(2)
_cell_length_c                   15.6154(3)
_cell_angle_alpha                92.9460(10)
_cell_angle_beta                 99.6010(10)
_cell_angle_gamma                112.8670(10)
_cell_volume                     2100.40(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    14764
_cell_measurement_theta_min      2.9315
_cell_measurement_theta_max      30.6975

_exptl_crystal_description       prism
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1100
_exptl_absorpt_coefficient_mu    3.512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5431
_exptl_absorpt_correction_T_max  0.6711
_exptl_absorpt_process_details   
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2012)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'Goebel mirror'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ 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            38228
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         31.09
_reflns_number_total             13022
_reflns_number_gt                11584
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0521P)²+4.2088P] 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         13022
_refine_ls_number_parameters     567
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.005
_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 0.324752(11) 0.274263(10) 0.230978(8) 0.01395(4) Uani 1 1 d . . .
N1 N 0.3991(3) 0.2508(3) 0.4251(2) 0.0240(6) Uani 1 1 d . . .
N2 N 0.2989(3) 0.3606(3) 0.4097(2) 0.0270(7) Uani 1 1 d . . .
N3 N 0.0538(3) 0.1092(3) 0.2178(2) 0.0283(7) Uani 1 1 d . . .
N4 N 0.1604(3) 0.0105(3) 0.1938(2) 0.0254(7) Uani 1 1 d . . .
N5 N 0.3518(3) 0.2099(3) 0.0442(2) 0.0182(6) Uani 1 1 d . . .
N6 N 0.2477(3) 0.3169(3) 0.0432(2) 0.0206(6) Uani 1 1 d . . .
N7 N 0.5033(3) 0.5348(3) 0.2451(2) 0.0196(6) Uani 1 1 d . . .
N8 N 0.5995(3) 0.4251(3) 0.2808(2) 0.0180(6) Uani 1 1 d . . .
C1 C 0.3401(3) 0.2932(3) 0.3637(2) 0.0196(7) Uani 1 1 d . . .
C2 C 0.3955(4) 0.2918(5) 0.5080(3) 0.0387(11) Uani 1 1 d . . .
H2 H 0.4314 0.2751 0.5618 0.046 Uiso 1 1 calc R . .
C3 C 0.3320(5) 0.3596(5) 0.4982(3) 0.0429(12) Uani 1 1 d . . .
H3 H 0.3133 0.3994 0.5437 0.052 Uiso 1 1 calc R . .
C4 C 0.2187(4) 0.4170(4) 0.3738(3) 0.0305(9) Uani 1 1 d . . .
H4A H 0.2185 0.4204 0.3105 0.037 Uiso 1 1 calc R . .
H4B H 0.2507 0.4991 0.4032 0.037 Uiso 1 1 calc R . .
C5 C 0.0876(4) 0.3494(4) 0.3863(3) 0.0311(9) Uani 1 1 d . . .
H5A H 0.0874 0.3529 0.4497 0.037 Uiso 1 1 calc R . .
H5B H 0.0355 0.3889 0.3597 0.037 Uiso 1 1 calc R . .
C6 C 0.0321(4) 0.2214(4) 0.3463(3) 0.0299(9) Uani 1 1 d . . .
H6A H -0.0503 0.1823 0.3604 0.036 Uiso 1 1 calc R . .
H6B H 0.0838 0.1818 0.3734 0.036 Uiso 1 1 calc R . .
C7 C 0.0197(4) 0.2045(4) 0.2469(3) 0.0299(9) Uani 1 1 d . . .
H7A H -0.0663 0.1862 0.2183 0.036 Uiso 1 1 calc R . .
H7B H 0.0729 0.2793 0.2283 0.036 Uiso 1 1 calc R . .
C8 C 0.1689(3) 0.1217(3) 0.2133(2) 0.0192(6) Uani 1 1 d . . .
C9 C -0.0254(4) -0.0088(5) 0.2023(4) 0.0490(14) Uani 1 1 d . . .
H9 H -0.1108 -0.0404 0.2023 0.059 Uiso 1 1 calc R . .
C10 C 0.0406(5) -0.0703(4) 0.1874(4) 0.0476(14) Uani 1 1 d . . .
H10 H 0.0110 -0.1538 0.1748 0.057 Uiso 1 1 calc R . .
C11 C 0.2628(4) -0.0232(3) 0.1863(3) 0.0241(7) Uani 1 1 d . . .
H11A H 0.2593 -0.0867 0.2232 0.029 Uiso 1 1 calc R . .
H11B H 0.3410 0.0458 0.2097 0.029 Uiso 1 1 calc R . .
C12 C 0.2636(3) -0.0656(3) 0.0941(3) 0.0220(7) Uani 1 1 d . . .
C13 C 0.1901(4) -0.1839(3) 0.0614(3) 0.0291(8) Uani 1 1 d . . .
H13 H 0.1399 -0.2334 0.0967 0.035 Uiso 1 1 calc R . .
C14 C 0.1893(4) -0.2304(4) -0.0213(3) 0.0306(9) Uani 1 1 d . . .
H14 H 0.1381 -0.3107 -0.0429 0.037 Uiso 1 1 calc R . .
C15 C 0.2634(4) -0.1592(4) -0.0722(3) 0.0275(8) Uani 1 1 d . . .
H15 H 0.2633 -0.1903 -0.1291 0.033 Uiso 1 1 calc R . .
C16 C 0.3376(3) -0.0425(3) -0.0401(3) 0.0236(7) Uani 1 1 d . . .
H16 H 0.3897 0.0056 -0.0750 0.028 Uiso 1 1 calc R . .
C17 C 0.3376(3) 0.0060(3) 0.0423(2) 0.0192(6) Uani 1 1 d . . .
C18 C 0.4179(3) 0.1356(3) 0.0706(2) 0.0203(7) Uani 1 1 d . . .
H18A H 0.4457 0.1493 0.1350 0.024 Uiso 1 1 calc R . .
H18B H 0.4915 0.1582 0.0440 0.024 Uiso 1 1 calc R . .
C19 C 0.3077(3) 0.2655(3) 0.0980(2) 0.0171(6) Uani 1 1 d . . .
C20 C 0.3198(4) 0.2258(4) -0.0417(3) 0.0247(7) Uani 1 1 d . . .
H20 H 0.3394 0.1947 -0.0912 0.030 Uiso 1 1 calc R . .
C21 C 0.2559(4) 0.2931(4) -0.0422(3) 0.0259(8) Uani 1 1 d . . .
H21 H 0.2224 0.3196 -0.0921 0.031 Uiso 1 1 calc R . .
C22 C 0.1875(3) 0.3919(3) 0.0693(3) 0.0245(7) Uani 1 1 d . . .
H22A H 0.1792 0.3849 0.1310 0.029 Uiso 1 1 calc R . .
H22B H 0.1039 0.3637 0.0327 0.029 Uiso 1 1 calc R . .
C23 C 0.2588(4) 0.5213(4) 0.0599(3) 0.0276(8) Uani 1 1 d . . .
H23A H 0.2176 0.5688 0.0825 0.033 Uiso 1 1 calc R . .
H23B H 0.2562 0.5294 -0.0030 0.033 Uiso 1 1 calc R . .
C24 C 0.3926(4) 0.5716(4) 0.1081(3) 0.0270(8) Uani 1 1 d . . .
H24A H 0.4343 0.6534 0.0950 0.032 Uiso 1 1 calc R . .
H24B H 0.4339 0.5239 0.0861 0.032 Uiso 1 1 calc R . .
C25 C 0.4067(3) 0.5728(3) 0.2078(3) 0.0242(7) Uani 1 1 d . . .
H25A H 0.4266 0.6538 0.2353 0.029 Uiso 1 1 calc R . .
H25B H 0.3278 0.5196 0.2214 0.029 Uiso 1 1 calc R . .
C26 C 0.4861(3) 0.4213(3) 0.2523(2) 0.0164(6) Uani 1 1 d . . .
C27 C 0.6266(4) 0.6089(3) 0.2679(3) 0.0250(8) Uani 1 1 d . . .
H27 H 0.6617 0.6922 0.2679 0.030 Uiso 1 1 calc R . .
C28 C 0.6875(3) 0.5396(3) 0.2903(3) 0.0231(7) Uani 1 1 d . . .
H28 H 0.7738 0.5646 0.3089 0.028 Uiso 1 1 calc R . .
C29 C 0.6301(3) 0.3215(3) 0.2941(2) 0.0185(6) Uani 1 1 d . . .
H29A H 0.6932 0.3245 0.2599 0.022 Uiso 1 1 calc R . .
H29B H 0.5558 0.2487 0.2702 0.022 Uiso 1 1 calc R . .
C30 C 0.6770(3) 0.3126(3) 0.3882(2) 0.0183(6) Uani 1 1 d . . .
C31 C 0.8029(3) 0.3711(3) 0.4227(3) 0.0238(7) Uani 1 1 d . . .
H31 H 0.8552 0.4190 0.3879 0.029 Uiso 1 1 calc R . .
C32 C 0.8529(4) 0.3603(4) 0.5069(3) 0.0264(8) Uani 1 1 d . . .
H32 H 0.9386 0.4009 0.5295 0.032 Uiso 1 1 calc R . .
C33 C 0.7770(4) 0.2901(4) 0.5579(3) 0.0273(8) Uani 1 1 d . . .
H33 H 0.8105 0.2823 0.6156 0.033 Uiso 1 1 calc R . .
C34 C 0.6524(4) 0.2316(4) 0.5245(3) 0.0251(7) Uani 1 1 d . . .
H34 H 0.6010 0.1832 0.5596 0.030 Uiso 1 1 calc R . .
C35 C 0.6008(3) 0.2423(3) 0.4402(2) 0.0201(7) Uani 1 1 d . . .
C36 C 0.4643(3) 0.1763(3) 0.4092(3) 0.0227(7) Uani 1 1 d . . .
H36A H 0.4459 0.1489 0.3457 0.027 Uiso 1 1 calc R . .
H36B H 0.4349 0.1058 0.4401 0.027 Uiso 1 1 calc R . .
P1 P 0.98329(9) 0.54961(9) 0.19759(7) 0.02274(19) Uiso 1 1 d . . .
F1 F 0.9744(2) 0.5540(2) 0.29890(17) 0.0342(6) Uiso 1 1 d . A .
F2 F 0.9915(3) 0.5456(3) 0.09657(19) 0.0394(6) Uiso 1 1 d . A .
F3 F 0.9200(14) 0.6460(11) 0.1966(8) 0.038(3) Uiso 0.404(17) 1 d P A 1
F4 F 1.0442(15) 0.4575(13) 0.2043(7) 0.031(2) Uiso 0.404(17) 1 d P A 1
F5 F 0.8486(10) 0.4461(9) 0.1715(6) 0.0207(18) Uiso 0.404(17) 1 d P A 1
F6 F 1.1165(8) 0.6569(14) 0.2204(5) 0.0232(19) Uiso 0.404(17) 1 d P A 1
F3A F 0.9022(14) 0.6244(13) 0.1783(9) 0.023(3) Uiso 0.263(16) 1 d P A 2
F4A F 1.0848(16) 0.4952(17) 0.2258(9) 0.027(3) Uiso 0.263(16) 1 d P A 2
F5A F 0.8756(16) 0.4307(12) 0.1873(10) 0.029(3) Uiso 0.263(16) 1 d P A 2
F6A F 1.1008(13) 0.6835(12) 0.2246(7) 0.023(3) Uiso 0.263(16) 1 d P A 2
F3B F 0.9534(15) 0.6596(12) 0.1839(9) 0.021(3) Uiso 0.220(15) 1 d P A 3
F4B F 0.9993(19) 0.4216(16) 0.1930(9) 0.031(4) Uiso 0.220(15) 1 d P A 3
F5B F 0.8326(13) 0.4717(17) 0.1649(9) 0.030(4) Uiso 0.220(15) 1 d P A 3
F6B F 1.1250(11) 0.6187(18) 0.2181(8) 0.025(3) Uiso 0.220(15) 1 d P A 3
F3C F 0.856(3) 0.556(3) 0.1711(17) 0.042(7) Uiso 0.114(8) 1 d P A 4
F4C F 1.114(3) 0.549(4) 0.2315(18) 0.039(7) Uiso 0.114(8) 1 d P A 4
F5C F 0.916(2) 0.405(2) 0.1972(15) 0.029(6) Uiso 0.114(8) 1 d P A 4
F6C F 1.051(4) 0.685(3) 0.204(2) 0.055(9) Uiso 0.114(8) 1 d P A 4
P2 P 0.59909(11) 0.95445(10) 0.28549(8) 0.0308(2) Uiso 1 1 d . . .
F7 F 0.5799(8) 0.8377(7) 0.3279(5) 0.0639(19) Uiso 0.578(8) 1 d P B 1
F8 F 0.5876(7) 1.0635(6) 0.2358(4) 0.0460(15) Uiso 0.578(8) 1 d P B 1
F9 F 0.6952(7) 1.0420(6) 0.3628(5) 0.064(2) Uiso 0.578(8) 1 d P B 1
F10 F 0.5001(7) 0.8723(6) 0.1999(5) 0.067(2) Uiso 0.578(8) 1 d P B 1
F11 F 0.6987(7) 0.9506(7) 0.2355(5) 0.072(2) Uiso 0.578(8) 1 d P B 1
F12 F 0.4928(8) 0.9610(8) 0.3317(6) 0.083(3) Uiso 0.578(8) 1 d P B 1
F7A F 0.6407(10) 0.8635(8) 0.3367(6) 0.054(2) Uiso 0.422(8) 1 d P B 2
F8A F 0.5434(11) 1.0351(10) 0.2386(7) 0.060(3) Uiso 0.422(8) 1 d P B 2
F9A F 0.6187(11) 1.0186(10) 0.3794(7) 0.080(3) Uiso 0.422(8) 1 d P B 2
F10A F 0.5730(10) 0.8742(9) 0.1955(6) 0.067(3) Uiso 0.422(8) 1 d P B 2
F11A F 0.7283(13) 1.0340(13) 0.2712(9) 0.102(4) Uiso 0.422(8) 1 d P B 2
F12A F 0.4614(13) 0.8723(13) 0.2912(10) 0.108(5) Uiso 0.422(8) 1 d P B 2
N50 N 1.0698(7) 0.1973(8) 0.5864(6) 0.110(3) Uani 1 1 d . . .
C50 C 0.8541(8) 0.0318(7) 0.5580(7) 0.092(3) Uani 1 1 d . . .
H50A H 0.8515 -0.0356 0.5207 0.138 Uiso 1 1 calc R . .
H50B H 0.7933 0.0597 0.5293 0.138 Uiso 1 1 calc R . .
H50C H 0.8354 0.0075 0.6144 0.138 Uiso 1 1 calc R . .
C51 C 0.9756(7) 0.1265(7) 0.5720(5) 0.0678(19) 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
Pt1 C1 2.042(4) . ?
Pt1 C26 2.044(3) . ?
Pt1 C19 2.046(4) . ?
Pt1 C8 2.047(3) . ?
N1 C1 1.348(5) . ?
N1 C2 1.380(6) . ?
N1 C36 1.460(5) . ?
N2 C1 1.355(5) . ?
N2 C3 1.376(6) . ?
N2 C4 1.457(5) . ?
N3 C8 1.351(5) . ?
N3 C9 1.380(6) . ?
N3 C7 1.467(5) . ?
N4 C8 1.354(5) . ?
N4 C10 1.385(5) . ?
N4 C11 1.469(5) . ?
N5 C19 1.355(5) . ?
N5 C20 1.379(5) . ?
N5 C18 1.465(5) . ?
N6 C19 1.366(4) . ?
N6 C21 1.379(5) . ?
N6 C22 1.462(5) . ?
N7 C26 1.351(4) . ?
N7 C27 1.382(5) . ?
N7 C25 1.465(5) . ?
N8 C26 1.349(4) . ?
N8 C28 1.383(5) . ?
N8 C29 1.480(4) . ?
C2 C3 1.337(7) . ?
C4 C5 1.528(6) . ?
C5 C6 1.509(6) . ?
C6 C7 1.530(6) . ?
C9 C10 1.335(8) . ?
C11 C12 1.509(5) . ?
C12 C17 1.392(5) . ?
C12 C13 1.397(5) . ?
C13 C14 1.383(6) . ?
C14 C15 1.379(6) . ?
C15 C16 1.382(5) . ?
C16 C17 1.391(5) . ?
C17 C18 1.511(5) . ?
C20 C21 1.336(6) . ?
C22 C23 1.523(5) . ?
C23 C24 1.525(6) . ?
C24 C25 1.536(6) . ?
C27 C28 1.355(6) . ?
C29 C30 1.510(5) . ?
C30 C31 1.398(5) . ?
C30 C35 1.401(5) . ?
C31 C32 1.389(6) . ?
C32 C33 1.386(6) . ?
C33 C34 1.381(5) . ?
C34 C35 1.396(5) . ?
C35 C36 1.504(5) . ?
P1 F5A 1.516(11) . ?
P1 F6C 1.54(3) . ?
P1 F6B 1.552(12) . ?
P1 F3B 1.554(11) . ?
P1 F3C 1.55(3) . ?
P1 F4 1.577(7) . ?
P1 F4C 1.58(3) . ?
P1 F3A 1.593(12) . ?
P1 F2 1.597(3) . ?
P1 F5 1.598(8) . ?
P1 F1 1.603(3) . ?
P1 F6 1.605(8) . ?
P2 F11A 1.548(14) . ?
P2 F9 1.549(7) . ?
P2 F11 1.553(8) . ?
P2 F8A 1.554(10) . ?
P2 F9A 1.567(12) . ?
P2 F7 1.571(7) . ?
P2 F10A 1.589(10) . ?
P2 F12A 1.597(15) . ?
P2 F7A 1.598(9) . ?
P2 F12 1.599(9) . ?
P2 F10 1.622(7) . ?
P2 F8 1.630(6) . ?
N50 C51 1.110(10) . ?
C50 C51 1.449(11) . ?

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 C26 86.06(14) . . ?
C1 Pt1 C19 176.20(14) . . ?
C26 Pt1 C19 92.47(13) . . ?
C1 Pt1 C8 92.61(14) . . ?
C26 Pt1 C8 176.57(14) . . ?
C19 Pt1 C8 89.04(14) . . ?
C1 N1 C2 110.7(4) . . ?
C1 N1 C36 126.2(3) . . ?
C2 N1 C36 123.0(4) . . ?
C1 N2 C3 110.8(4) . . ?
C1 N2 C4 126.5(4) . . ?
C3 N2 C4 122.3(4) . . ?
C8 N3 C9 110.4(4) . . ?
C8 N3 C7 125.2(3) . . ?
C9 N3 C7 123.9(4) . . ?
C8 N4 C10 110.1(4) . . ?
C8 N4 C11 126.1(3) . . ?
C10 N4 C11 123.7(4) . . ?
C19 N5 C20 110.9(3) . . ?
C19 N5 C18 125.9(3) . . ?
C20 N5 C18 123.1(3) . . ?
C19 N6 C21 110.4(3) . . ?
C19 N6 C22 126.2(3) . . ?
C21 N6 C22 123.3(3) . . ?
C26 N7 C27 110.9(3) . . ?
C26 N7 C25 124.6(3) . . ?
C27 N7 C25 124.0(3) . . ?
C26 N8 C28 111.0(3) . . ?
C26 N8 C29 125.7(3) . . ?
C28 N8 C29 123.1(3) . . ?
N1 C1 N2 104.6(3) . . ?
N1 C1 Pt1 129.1(3) . . ?
N2 C1 Pt1 126.1(3) . . ?
C3 C2 N1 107.0(4) . . ?
C2 C3 N2 106.9(4) . . ?
N2 C4 C5 111.2(4) . . ?
C6 C5 C4 113.5(3) . . ?
C5 C6 C7 113.8(4) . . ?
N3 C7 C6 112.3(3) . . ?
N3 C8 N4 105.2(3) . . ?
N3 C8 Pt1 128.4(3) . . ?
N4 C8 Pt1 126.4(3) . . ?
C10 C9 N3 107.2(4) . . ?
C9 C10 N4 107.1(4) . . ?
N4 C11 C12 114.4(3) . . ?
C17 C12 C13 119.0(4) . . ?
C17 C12 C11 123.1(3) . . ?
C13 C12 C11 117.8(3) . . ?
C14 C13 C12 121.2(4) . . ?
C15 C14 C13 119.6(4) . . ?
C14 C15 C16 119.8(4) . . ?
C15 C16 C17 121.3(4) . . ?
C16 C17 C12 119.2(3) . . ?
C16 C17 C18 117.7(3) . . ?
C12 C17 C18 123.1(3) . . ?
N5 C18 C17 111.4(3) . . ?
N5 C19 N6 104.4(3) . . ?
N5 C19 Pt1 129.2(3) . . ?
N6 C19 Pt1 126.4(3) . . ?
C21 C20 N5 107.1(3) . . ?
C20 C21 N6 107.2(3) . . ?
N6 C22 C23 112.1(3) . . ?
C22 C23 C24 113.8(3) . . ?
C23 C24 C25 113.0(3) . . ?
N7 C25 C24 111.9(3) . . ?
N8 C26 N7 105.0(3) . . ?
N8 C26 Pt1 126.3(2) . . ?
N7 C26 Pt1 128.6(3) . . ?
C28 C27 N7 106.6(3) . . ?
C27 C28 N8 106.5(3) . . ?
N8 C29 C30 114.9(3) . . ?
C31 C30 C35 118.9(3) . . ?
C31 C30 C29 118.4(3) . . ?
C35 C30 C29 122.6(3) . . ?
C32 C31 C30 121.2(4) . . ?
C33 C32 C31 119.6(4) . . ?
C34 C33 C32 119.8(4) . . ?
C33 C34 C35 121.2(4) . . ?
C34 C35 C30 119.3(3) . . ?
C34 C35 C36 117.8(3) . . ?
C30 C35 C36 122.9(3) . . ?
N1 C36 C35 111.4(3) . . ?
F5A P1 F6C 157.6(17) . . ?
F5A P1 F6B 147.1(10) . . ?
F6C P1 F6B 55.2(17) . . ?
F5A P1 F3B 117.2(10) . . ?
F6C P1 F3B 40.6(16) . . ?
F6B P1 F3B 95.7(8) . . ?
F5A P1 F3C 66.5(14) . . ?
F6C P1 F3C 91.4(19) . . ?
F6B P1 F3C 146.4(15) . . ?
F3B P1 F3C 50.8(13) . . ?
F5A P1 F4 75.7(8) . . ?
F6C P1 F4 126.6(17) . . ?
F6B P1 F4 71.6(7) . . ?
F3B P1 F4 165.7(6) . . ?
F3C P1 F4 141.3(14) . . ?
F5A P1 F4C 115.5(16) . . ?
F6C P1 F4C 86.3(19) . . ?
F6B P1 F4C 31.8(13) . . ?
F3B P1 F4C 126.9(16) . . ?
F3C P1 F4C 175.5(15) . . ?
F4 P1 F4C 41.7(14) . . ?
F5A P1 F3A 95.7(8) . . ?
F6C P1 F3A 62.1(16) . . ?
F6B P1 F3A 117.2(9) . . ?
F3B P1 F3A 21.5(7) . . ?
F3C P1 F3A 29.3(11) . . ?
F4 P1 F3A 169.6(7) . . ?
F4C P1 F3A 148.1(15) . . ?
F5A P1 F2 95.5(5) . . ?
F6C P1 F2 86.5(13) . . ?
F6B P1 F2 86.8(4) . . ?
F3B P1 F2 85.5(6) . . ?
F3C P1 F2 88.3(10) . . ?
F4 P1 F2 87.2(3) . . ?
F4C P1 F2 95.4(10) . . ?
F3A P1 F2 87.8(5) . . ?
F5A P1 F5 17.4(6) . . ?
F6C P1 F5 141.2(17) . . ?
F6B P1 F5 162.9(8) . . ?
F3B P1 F5 100.6(7) . . ?
F3C P1 F5 49.9(13) . . ?
F4 P1 F5 91.6(6) . . ?
F4C P1 F5 132.5(16) . . ?
F3A P1 F5 79.2(7) . . ?
F2 P1 F5 89.2(3) . . ?
F5A P1 F1 84.5(5) . . ?
F6C P1 F1 93.4(13) . . ?
F6B P1 F1 93.4(4) . . ?
F3B P1 F1 94.2(6) . . ?
F3C P1 F1 91.3(10) . . ?
F4 P1 F1 93.1(3) . . ?
F4C P1 F1 84.9(10) . . ?
F3A P1 F1 91.9(5) . . ?
F2 P1 F1 179.64(16) . . ?
F5 P1 F1 90.7(3) . . ?
F5A P1 F6 165.1(8) . . ?
F6C P1 F6 36.6(16) . . ?
F6B P1 F6 18.9(5) . . ?
F3B P1 F6 77.2(7) . . ?
F3C P1 F6 127.9(14) . . ?
F4 P1 F6 90.4(5) . . ?
F4C P1 F6 49.8(14) . . ?
F3A P1 F6 98.6(7) . . ?
F2 P1 F6 89.2(3) . . ?
F5 P1 F6 177.3(5) . . ?
F1 P1 F6 90.9(3) . . ?
F11A P2 F9 60.4(6) . . ?
F11A P2 F11 39.4(5) . . ?
F9 P2 F11 93.1(4) . . ?
F11A P2 F8A 90.9(7) . . ?
F9 P2 F8A 101.9(5) . . ?
F11 P2 F8A 106.0(5) . . ?
F11A P2 F9A 94.4(7) . . ?
F9 P2 F9A 35.1(4) . . ?
F11 P2 F9A 127.9(5) . . ?
F8A P2 F9A 94.2(6) . . ?
F11A P2 F7 119.5(6) . . ?
F9 P2 F7 97.4(4) . . ?
F11 P2 F7 96.5(4) . . ?
F8A P2 F7 149.3(5) . . ?
F9A P2 F7 88.0(5) . . ?
F11A P2 F10A 90.5(7) . . ?
F9 P2 F10A 147.8(5) . . ?
F11 P2 F10A 54.8(5) . . ?
F8A P2 F10A 91.1(5) . . ?
F9A P2 F10A 172.7(6) . . ?
F7 P2 F10A 84.9(4) . . ?
F11A P2 F12A 174.9(7) . . ?
F9 P2 F12A 124.1(6) . . ?
F11 P2 F12A 138.3(6) . . ?
F8A P2 F12A 85.8(7) . . ?
F9A P2 F12A 89.7(7) . . ?
F7 P2 F12A 63.6(6) . . ?
F10A P2 F12A 85.8(7) . . ?
F11A P2 F7A 95.9(6) . . ?
F9 P2 F7A 80.8(4) . . ?
F11 P2 F7A 80.0(4) . . ?
F8A P2 F7A 173.1(6) . . ?
F9A P2 F7A 84.4(5) . . ?
F7 P2 F7A 24.1(4) . . ?
F10A P2 F7A 89.8(5) . . ?
F12A P2 F7A 87.5(6) . . ?
F11A P2 F12 140.5(6) . . ?
F9 P2 F12 88.9(4) . . ?
F11 P2 F12 176.4(4) . . ?
F8A P2 F12 70.6(5) . . ?
F9A P2 F12 54.4(5) . . ?
F7 P2 F12 86.3(4) . . ?
F10A P2 F12 123.3(5) . . ?
F12A P2 F12 41.3(5) . . ?
F7A P2 F12 103.3(5) . . ?
F11A P2 F10 116.8(6) . . ?
F9 P2 F10 175.1(4) . . ?
F11 P2 F10 86.0(4) . . ?
F8A P2 F10 73.8(5) . . ?
F9A P2 F10 146.2(5) . . ?
F7 P2 F10 87.5(4) . . ?
F10A P2 F10 32.0(4) . . ?
F12A P2 F10 58.5(6) . . ?
F7A P2 F10 103.7(4) . . ?
F12 P2 F10 91.8(4) . . ?
F11A P2 F8 72.2(6) . . ?
F9 P2 F8 91.1(4) . . ?
F11 P2 F8 91.5(4) . . ?
F8A P2 F8 18.7(4) . . ?
F9A P2 F8 94.2(5) . . ?
F7 P2 F8 168.0(4) . . ?
F10A P2 F8 92.4(4) . . ?
F12A P2 F8 104.5(6) . . ?
F7A P2 F8 167.9(4) . . ?
F12 P2 F8 85.4(4) . . ?
F10 P2 F8 84.1(3) . . ?
N50 C51 C50 176.7(10) . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.377
_refine_diff_density_min         -2.329
_refine_diff_density_rms         0.160
