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

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 1561211'
_audit_update_record             
;
2018-01-21 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H54 Au2 F12 N12 O P2'
_chemical_formula_weight         1546.94

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4271(8)
_cell_length_b                   10.9326(10)
_cell_length_c                   12.6606(10)
_cell_angle_alpha                82.471(3)
_cell_angle_beta                 87.024(2)
_cell_angle_gamma                89.204(3)
_cell_volume                     1428.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4938
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      26.69

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_F_000             754
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    5.273
_shelx_estimated_absorpt_T_min   0.301
_shelx_estimated_absorpt_T_max   0.330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3303
_exptl_absorpt_correction_T_max  0.4040
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12445
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.318
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6505
_reflns_number_gt                4813
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0758P)²+1.9990P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6505
_refine_ls_number_parameters     434
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1538
_refine_ls_wR_factor_gt          0.1414
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.70126(3) 0.51037(4) -0.12678(2) 0.04269(15) Uani 1 1 d . . . . .
F1 F 0.120(2) 1.0770(17) 0.2980(18) 0.141(5) Uani 0.602(7) 1 d . U P A 1
F2 F 0.074(2) 1.017(2) 0.1240(17) 0.147(5) Uani 0.602(7) 1 d . U P A 1
F3 F 0.027(2) 0.903(2) 0.297(2) 0.164(6) Uani 0.602(7) 1 d . U P A 1
F4 F 0.249(2) 1.046(2) 0.1781(18) 0.165(6) Uani 0.602(7) 1 d . U P A 1
F5 F 0.2441(17) 0.9226(17) 0.3164(14) 0.114(4) Uani 0.602(7) 1 d . U P A 1
F6 F 0.1640(17) 0.8391(17) 0.1853(15) 0.118(4) Uani 0.602(7) 1 d . U P A 1
F1' F 0.014(3) 0.895(3) 0.183(3) 0.141(5) Uani 0.398(7) 1 d . . P A 2
F2' F 0.229(3) 0.910(2) 0.150(2) 0.147(5) Uani 0.398(7) 1 d D . P A 2
F3' F 0.138(3) 0.840(3) 0.309(3) 0.164(6) Uani 0.398(7) 1 d D . P A 2
F4' F 0.239(3) 1.006(3) 0.277(3) 0.165(6) Uani 0.398(7) 1 d D . P A 2
F5' F 0.027(3) 1.013(2) 0.3096(17) 0.114(4) Uani 0.398(7) 1 d D . P A 2
F6' F 0.107(2) 1.077(2) 0.150(2) 0.118(4) Uani 0.398(7) 1 d D . P A 2
N1 N 0.4733(6) 0.5673(7) 0.2861(5) 0.0433(18) Uani 1 1 d D . . . .
N2 N 0.4706(6) 0.3686(8) 0.2972(5) 0.0410(18) Uani 1 1 d . . . . .
N3 N 0.6319(11) 0.2493(11) 0.1561(9) 0.0467(19) Uani 0.798(8) 1 d . U P B 1
N3' N 0.619(3) 0.2482(16) 0.148(2) 0.0467(19) Uani 0.202(8) 1 d D . P B 2
N4 N 0.8426(6) 0.3879(8) 0.0608(6) 0.0408(18) Uani 1 1 d . . . . .
N5 N 0.8453(6) 0.5874(7) 0.0545(5) 0.0386(17) Uani 1 1 d D . . . .
N6 N 0.6367(10) 0.7244(15) 0.1425(8) 0.039(2) Uani 0.714(11) 1 d D U P C 1
H6 H 0.6517 0.6426 0.1624 0.047 Uiso 0.714(11) 1 d R U P C 1
N6' N 0.620(3) 0.707(4) 0.123(3) 0.039(2) Uani 0.286(11) 1 d D . P C 2
H6' H 0.6397 0.6282 0.1496 0.047 Uiso 0.286(11) 1 d R U P C 2
O1 O 0.163(2) -0.022(3) 0.550(2) 0.158(11) Uani 0.5 1 d D U P . .
H1 H 0.0951 -0.0199 0.5880 0.237 Uiso 0.5 1 calc R U P . .
P1 P 0.1374(3) 0.9602(3) 0.2311(3) 0.0733(9) Uani 1 1 d . . . . .
C1 C 0.4177(8) 0.4730(10) 0.2487(7) 0.044(2) Uani 1 1 d . . . . .
C2 C 0.5597(9) 0.5228(10) 0.3602(6) 0.048(2) Uani 1 1 d . . . . .
C3 C 0.6472(8) 0.5802(11) 0.4207(7) 0.051(3) Uani 1 1 d . . . . .
H3 H 0.6514 0.6675 0.4161 0.061 Uiso 1 1 calc R U . . .
C4 C 0.7250(9) 0.5059(12) 0.4858(8) 0.058(3) Uani 1 1 d . . . . .
H4 H 0.7835 0.5417 0.5278 0.070 Uiso 1 1 calc R U . . .
C5 C 0.7188(9) 0.3763(12) 0.4908(7) 0.056(3) Uani 1 1 d . . . . .
H5 H 0.7738 0.3273 0.5370 0.067 Uiso 1 1 calc R U . . .
C6 C 0.6384(10) 0.3181(11) 0.4330(8) 0.057(3) Uani 1 1 d . . . . .
H6A H 0.6352 0.2306 0.4385 0.069 Uiso 1 1 calc R U . . .
C7 C 0.5609(8) 0.3939(10) 0.3652(6) 0.043(2) Uani 1 1 d . . . . .
C8 C 0.4368(9) 0.2454(10) 0.2745(8) 0.054(3) Uani 1 1 d . . . . .
H8A H 0.3647 0.2526 0.2261 0.065 Uiso 1 1 calc R U . B 1
H8B H 0.4075 0.1948 0.3418 0.065 Uiso 1 1 calc DR U . B 1
C9 C 0.5484(12) 0.1814(14) 0.2238(10) 0.054(3) Uani 0.798(8) 1 d . U P B 1
C10 C 0.5663(14) 0.0577(16) 0.2517(13) 0.074(3) Uani 0.798(8) 1 d . U P B 1
H10 H 0.5088 0.0131 0.3030 0.089 Uiso 0.798(8) 1 calc R U P B 1
C11 C 0.6745(14) -0.0071(17) 0.2026(13) 0.075(3) Uani 0.798(8) 1 d . U P B 1
H11 H 0.6879 -0.0938 0.2145 0.090 Uiso 0.798(8) 1 calc R U P B 1
C12 C 0.7519(15) 0.0720(17) 0.1387(13) 0.075(3) Uani 0.798(8) 1 d . U P B 1
H12 H 0.8289 0.0390 0.1100 0.089 Uiso 0.798(8) 1 calc R U P B 1
C13 C 0.7298(10) 0.1931(12) 0.1122(9) 0.045(2) Uani 0.798(8) 1 d . U P B 1
C9' C 0.494(3) 0.211(2) 0.172(2) 0.054(3) Uani 0.202(8) 1 d D . P B 2
C10' C 0.432(3) 0.147(3) 0.104(3) 0.074(3) Uani 0.202(8) 1 d D . P B 2
H10' H 0.3459 0.1212 0.1217 0.089 Uiso 0.202(8) 1 calc R U P B 2
C11' C 0.493(3) 0.118(4) 0.011(3) 0.075(3) Uani 0.202(8) 1 d D . P B 2
H11' H 0.4500 0.0738 -0.0354 0.090 Uiso 0.202(8) 1 calc R U P B 2
C12' C 0.618(3) 0.156(3) -0.013(2) 0.075(3) Uani 0.202(8) 1 d D . P B 2
H12' H 0.6613 0.1373 -0.0765 0.089 Uiso 0.202(8) 1 calc R U P B 2
C13' C 0.681(2) 0.221(2) 0.055(3) 0.045(2) Uani 0.202(8) 1 d D . P B 2
C14 C 0.8199(8) 0.2660(10) 0.0346(7) 0.047(2) Uani 1 1 d . . . . .
H14A H 0.9029 0.2211 0.0315 0.057 Uiso 1 1 calc R U . B 1
H14B H 0.7848 0.2732 -0.0371 0.057 Uiso 1 1 calc R U . B 1
C15 C 0.8072(7) 0.4939(10) 0.0036(6) 0.042(2) Uani 1 1 d . . . . .
C16 C 0.9050(7) 0.4134(9) 0.1516(7) 0.040(2) Uani 1 1 d . . . . .
C17 C 0.9627(8) 0.3360(10) 0.2304(7) 0.047(2) Uani 1 1 d . . . . .
H17 H 0.9648 0.2489 0.2318 0.057 Uiso 1 1 calc R U . . .
C18 C 1.0188(9) 0.3960(12) 0.3090(8) 0.060(3) Uani 1 1 d . . . . .
H18 H 1.0582 0.3478 0.3666 0.072 Uiso 1 1 calc R U . . .
C19 C 1.0176(9) 0.5226(12) 0.3039(9) 0.061(3) Uani 1 1 d . . . . .
H19 H 1.0561 0.5594 0.3582 0.073 Uiso 1 1 calc R U . . .
C20 C 0.9628(8) 0.5964(11) 0.2232(8) 0.052(3) Uani 1 1 d . . . . .
H20 H 0.9634 0.6838 0.2188 0.063 Uiso 1 1 calc R U . . .
C21 C 0.9066(8) 0.5370(10) 0.1487(7) 0.046(2) Uani 1 1 d . . . . .
C22 C 0.8256(17) 0.7179(11) 0.0199(18) 0.045(2) Uani 0.714(11) 1 d D U P C 1
H22A H 0.8551 0.7366 -0.0560 0.054 Uiso 0.714(11) 1 calc R U P C 1
H22B H 0.8788 0.7662 0.0618 0.054 Uiso 0.714(11) 1 calc R U P C 1
C23 C 0.6854(11) 0.7587(13) 0.0326(9) 0.046(2) Uani 0.714(11) 1 d D U P C 1
H23A H 0.6786 0.8492 0.0135 0.055 Uiso 0.714(11) 1 calc R U P C 1
H23B H 0.6329 0.7190 -0.0162 0.055 Uiso 0.714(11) 1 calc R U P C 1
C24 C 0.4978(10) 0.7487(14) 0.1492(10) 0.047(2) Uani 0.714(11) 1 d D U P C 1
H24A H 0.4550 0.7080 0.0953 0.057 Uiso 0.714(11) 1 calc R U P C 1
H24B H 0.4810 0.8385 0.1350 0.057 Uiso 0.714(11) 1 calc R U P C 1
C25 C 0.4449(19) 0.6986(11) 0.2609(16) 0.050(2) Uani 0.714(11) 1 d D U P C 1
H25A H 0.4832 0.7443 0.3138 0.060 Uiso 0.714(11) 1 calc R U P C 1
H25B H 0.3508 0.7118 0.2655 0.060 Uiso 0.714(11) 1 calc R U P C 1
C22' C 0.822(5) 0.715(2) 0.013(4) 0.045(2) Uani 0.286(11) 1 d D U P C 2
H22C H 0.7796 0.7193 -0.0557 0.054 Uiso 0.286(11) 1 calc R U P C 2
H22D H 0.9046 0.7592 -0.0005 0.054 Uiso 0.286(11) 1 calc R U P C 2
C23' C 0.736(3) 0.779(3) 0.091(3) 0.046(2) Uani 0.286(11) 1 d D U P C 2
H23C H 0.7843 0.7887 0.1553 0.055 Uiso 0.286(11) 1 calc R U P C 2
H23D H 0.7123 0.8628 0.0574 0.055 Uiso 0.286(11) 1 calc R U P C 2
C24' C 0.553(3) 0.772(3) 0.205(2) 0.047(2) Uani 0.286(11) 1 d D U P C 2
H24C H 0.5224 0.8536 0.1714 0.057 Uiso 0.286(11) 1 calc R U P C 2
H24D H 0.6123 0.7852 0.2602 0.057 Uiso 0.286(11) 1 calc R U P C 2
C25' C 0.438(4) 0.6956(18) 0.255(5) 0.050(2) Uani 0.286(11) 1 d D U P C 2
H25C H 0.4037 0.7314 0.3185 0.060 Uiso 0.286(11) 1 calc R U P C 2
H25D H 0.3697 0.6998 0.2033 0.060 Uiso 0.286(11) 1 calc R U P C 2
C26 C 0.210(3) 0.101(3) 0.520(2) 0.144(13) Uani 0.5 1 d D U P . .
H26A H 0.1746 0.1564 0.5705 0.173 Uiso 0.5 1 calc R U P . .
H26B H 0.1851 0.1338 0.4473 0.173 Uiso 0.5 1 calc R U P . .
C27 C 0.357(3) 0.091(4) 0.524(3) 0.161(13) Uani 0.5 1 d D U P . .
H27A H 0.3792 0.0487 0.5940 0.241 Uiso 0.5 1 calc R U P . .
H27B H 0.3934 0.1743 0.5140 0.241 Uiso 0.5 1 calc DR U P . .
H27C H 0.3910 0.0449 0.4680 0.241 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.018(9) 2_665 ?
Au1 C15 2.021(8) . ?
F1 P1 1.626(19) . ?
F2 P1 1.589(19) . ?
F3 P1 1.479(17) . ?
F4 P1 1.570(16) . ?
F5 P1 1.604(17) . ?
F6 P1 1.530(16) . ?
F1' P1 1.66(3) . ?
F2' P1 1.52(3) . ?
F3' P1 1.53(3) . ?
F4' P1 1.37(2) . ?
F5' P1 1.63(2) . ?
F6' P1 1.56(3) . ?
N1 C1 1.340(12) . ?
N1 C2 1.373(11) . ?
N1 C25' 1.453(10) . ?
N1 C25 1.458(9) . ?
N2 C1 1.349(12) . ?
N2 C7 1.364(11) . ?
N2 C8 1.465(13) . ?
N3 C13 1.320(15) . ?
N3 C9 1.348(16) . ?
N3' C13' 1.376(10) . ?
N3' C9' 1.376(10) . ?
N4 C15 1.341(12) . ?
N4 C16 1.411(11) . ?
N4 C14 1.440(13) . ?
N5 C15 1.352(11) . ?
N5 C21 1.426(11) . ?
N5 C22' 1.451(10) . ?
N5 C22 1.452(9) . ?
N6 C23 1.459(9) . ?
N6 C24 1.469(9) . ?
N6 H6 0.9100 . ?
N6' C23' 1.464(10) . ?
N6' C24' 1.467(10) . ?
N6' H6' 0.9100 . ?
O1 C26 1.433(10) . ?
O1 H1 0.8400 . ?
C1 Au1 2.018(9) 2_665 ?
C2 C7 1.402(14) . ?
C2 C3 1.424(13) . ?
C3 C4 1.368(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.412(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.358(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(13) . ?
C6 H6A 0.9500 . ?
C8 C9' 1.49(3) . ?
C8 C9 1.508(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.37(2) . ?
C10 C11 1.48(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.35(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.34(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.484(14) . ?
C9' C10' 1.372(10) . ?
C10' C11' 1.378(10) . ?
C10' H10' 0.9500 . ?
C11' C12' 1.377(10) . ?
C11' H11' 0.9500 . ?
C12' C13' 1.375(10) . ?
C12' H12' 0.9500 . ?
C13' C14 1.54(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 C21 1.348(14) . ?
C16 C17 1.378(13) . ?
C17 C18 1.416(14) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.361(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.372(14) . ?
C20 H20 0.9500 . ?
C22 C23 1.529(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.525(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C22' C23' 1.530(10) . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24' C25' 1.529(10) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C26 C27 1.536(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C15 175.2(3) 2_665 . ?
C1 N1 C2 109.7(8) . . ?
C1 N1 C25' 123(3) . . ?
C2 N1 C25' 127(3) . . ?
C1 N1 C25 127.6(13) . . ?
C2 N1 C25 122.6(13) . . ?
C1 N2 C7 111.3(8) . . ?
C1 N2 C8 123.0(8) . . ?
C7 N2 C8 125.6(9) . . ?
C13 N3 C9 118.8(12) . . ?
C13' N3' C9' 119.5(13) . . ?
C15 N4 C16 109.7(8) . . ?
C15 N4 C14 125.6(8) . . ?
C16 N4 C14 124.7(8) . . ?
C15 N5 C21 108.9(8) . . ?
C15 N5 C22' 122(3) . . ?
C21 N5 C22' 129(3) . . ?
C15 N5 C22 125.7(13) . . ?
C21 N5 C22 125.3(12) . . ?
C23 N6 C24 109.0(10) . . ?
C23 N6 H6 109.4 . . ?
C24 N6 H6 109.4 . . ?
C23' N6' C24' 105(2) . . ?
C23' N6' H6' 111.3 . . ?
C24' N6' H6' 111.4 . . ?
C26 O1 H1 109.5 . . ?
F4' P1 F2' 90(2) . . ?
F3 P1 F6 90.3(12) . . ?
F4' P1 F3' 92.1(18) . . ?
F2' P1 F3' 93.8(10) . . ?
F4' P1 F6' 98.5(13) . . ?
F2' P1 F6' 91.4(9) . . ?
F3' P1 F6' 168.2(16) . . ?
F3 P1 F4 166.1(15) . . ?
F6 P1 F4 103.3(13) . . ?
F3 P1 F2 103.0(14) . . ?
F6 P1 F2 90.5(11) . . ?
F4 P1 F2 79.7(11) . . ?
F3 P1 F5 96.6(13) . . ?
F6 P1 F5 89.3(9) . . ?
F4 P1 F5 81.3(10) . . ?
F2 P1 F5 160.4(11) . . ?
F3 P1 F1 87.2(12) . . ?
F6 P1 F1 170.2(11) . . ?
F4 P1 F1 79.0(13) . . ?
F2 P1 F1 99.3(11) . . ?
F5 P1 F1 81.6(9) . . ?
F4' P1 F5' 96(2) . . ?
F2' P1 F5' 173.6(15) . . ?
F3' P1 F5' 88.1(9) . . ?
F6' P1 F5' 85.7(8) . . ?
F4' P1 F1' 175.2(17) . . ?
F2' P1 F1' 90.5(17) . . ?
F3' P1 F1' 83.1(19) . . ?
F6' P1 F1' 86.3(14) . . ?
F5' P1 F1' 83.6(16) . . ?
N1 C1 N2 106.8(8) . . ?
N1 C1 Au1 125.1(7) . 2_665 ?
N2 C1 Au1 127.5(8) . 2_665 ?
N1 C2 C7 107.1(8) . . ?
N1 C2 C3 133.5(10) . . ?
C7 C2 C3 119.2(9) . . ?
C4 C3 C2 118.0(11) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C3 C4 C5 120.3(11) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 123.5(10) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C5 C6 C7 116.1(11) . . ?
C5 C6 H6A 121.9 . . ?
C7 C6 H6A 121.9 . . ?
N2 C7 C6 132.3(10) . . ?
N2 C7 C2 105.0(8) . . ?
C6 C7 C2 122.7(9) . . ?
N2 C8 C9' 114.8(13) . . ?
N2 C8 C9 112.1(8) . . ?
N2 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N3 C9 C10 121.6(12) . . ?
N3 C9 C8 118.9(12) . . ?
C10 C9 C8 119.3(12) . . ?
C9 C10 C11 120.3(14) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 111.7(16) . . ?
C12 C11 H11 124.1 . . ?
C10 C11 H11 124.1 . . ?
C13 C12 C11 125.8(15) . . ?
C13 C12 H12 117.1 . . ?
C11 C12 H12 117.1 . . ?
N3 C13 C12 121.4(12) . . ?
N3 C13 C14 119.3(12) . . ?
C12 C13 C14 119.3(11) . . ?
C10' C9' N3' 120.2(13) . . ?
C10' C9' C8 125(2) . . ?
N3' C9' C8 115(2) . . ?
C9' C10' C11' 120.6(13) . . ?
C9' C10' H10' 119.7 . . ?
C11' C10' H10' 119.7 . . ?
C12' C11' C10' 119.0(13) . . ?
C12' C11' H11' 120.5 . . ?
C10' C11' H11' 120.5 . . ?
C13' C12' C11' 120.6(13) . . ?
C13' C12' H12' 119.7 . . ?
C11' C12' H12' 119.7 . . ?
C12' C13' N3' 120.2(13) . . ?
C12' C13' C14 124(2) . . ?
N3' C13' C14 116(2) . . ?
N4 C14 C13 113.4(8) . . ?
N4 C14 C13' 115.1(12) . . ?
N4 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
N4 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
N4 C15 N5 107.5(7) . . ?
N4 C15 Au1 126.1(7) . . ?
N5 C15 Au1 126.1(7) . . ?
C21 C16 C17 121.8(9) . . ?
C21 C16 N4 107.1(8) . . ?
C17 C16 N4 131.0(10) . . ?
C16 C17 C18 115.0(10) . . ?
C16 C17 H17 122.5 . . ?
C18 C17 H17 122.5 . . ?
C19 C18 C17 121.5(10) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C18 121.9(10) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 116.0(11) . . ?
C19 C20 H20 122.0 . . ?
C21 C20 H20 122.0 . . ?
C16 C21 C20 123.7(10) . . ?
C16 C21 N5 106.7(8) . . ?
C20 C21 N5 129.6(10) . . ?
N5 C22 C23 113.1(12) . . ?
N5 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
N5 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
N6 C23 C22 110.1(11) . . ?
N6 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
N6 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.2 . . ?
N6 C24 C25 108.7(11) . . ?
N6 C24 H24A 110.0 . . ?
C25 C24 H24A 110.0 . . ?
N6 C24 H24B 110.0 . . ?
C25 C24 H24B 110.0 . . ?
H24A C24 H24B 108.3 . . ?
N1 C25 C24 111.3(12) . . ?
N1 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
N1 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
N5 C22' C23' 111(2) . . ?
N5 C22' H22C 109.4 . . ?
C23' C22' H22C 109.4 . . ?
N5 C22' H22D 109.4 . . ?
C23' C22' H22D 109.4 . . ?
H22C C22' H22D 108.0 . . ?
N6' C23' C22' 110(3) . . ?
N6' C23' H23C 109.6 . . ?
C22' C23' H23C 109.6 . . ?
N6' C23' H23D 109.6 . . ?
C22' C23' H23D 109.6 . . ?
H23C C23' H23D 108.1 . . ?
N6' C24' C25' 110(3) . . ?
N6' C24' H24C 109.7 . . ?
C25' C24' H24C 109.7 . . ?
N6' C24' H24D 109.7 . . ?
C25' C24' H24D 109.7 . . ?
H24C C24' H24D 108.2 . . ?
N1 C25' C24' 112(2) . . ?
N1 C25' H25C 109.2 . . ?
C24' C25' H25C 109.2 . . ?
N1 C25' H25D 109.2 . . ?
C24' C25' H25D 109.2 . . ?
H25C C25' H25D 107.9 . . ?
O1 C26 C27 105.8(14) . . ?
O1 C26 H26A 110.6 . . ?
C27 C26 H26A 110.6 . . ?
O1 C26 H26B 110.6 . . ?
C27 C26 H26B 110.6 . . ?
H26A C26 H26B 108.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 F3 0.84 2.37 3.09(3) 144.8 2_566
O1 H1 F5' 0.84 1.77 2.60(3) 168.2 2_566
C12 H12 F2 0.95 2.57 3.40(3) 145.6 1_645
C10' H10' F2' 0.95 2.60 3.34(4) 134.7 1_545
C10' H10' F4' 0.95 2.42 3.15(4) 133.7 1_545
C10' H10' F6' 0.95 2.54 3.48(4) 172.6 1_545
C12' H12' F2' 0.95 1.56 2.47(4) 158.0 2_665
C14 H14B F6 0.99 2.41 3.144(18) 130.8 2_665
C17 H17 F1 0.95 2.55 3.29(2) 135.0 1_645
C20 H20 F1' 0.95 2.35 3.28(3) 165.6 1_655
C23 H23A F4 0.99 2.62 3.24(2) 120.6 2_675
C25 H25B F6 0.99 2.55 3.41(3) 144.8 .
C22' H22D F6' 0.99 2.44 2.94(3) 110.7 2_675
C26 H26B F1 0.99 2.21 3.05(3) 142.7 1_545

_refine_diff_density_max         2.069
_refine_diff_density_min         -1.481
_refine_diff_density_rms         0.175

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_[H2L2][PF6]2
_database_code_depnum_ccdc_archive 'CCDC 1561220'
_audit_update_record             
;
2018-01-21 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H28 F12 N6 P2'
_chemical_formula_weight         666.44

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0425(15)
_cell_length_b                   9.3574(16)
_cell_length_c                   9.7188(17)
_cell_angle_alpha                63.038(3)
_cell_angle_beta                 85.745(3)
_cell_angle_gamma                71.462(3)
_cell_volume                     692.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1742
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      25.61

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_F_000             340
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.264
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9251
_exptl_absorpt_correction_T_max  0.9251
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3869
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.359
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             2411
_reflns_number_gt                1866
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2411
_refine_ls_number_parameters     222
_refine_ls_number_restraints     456
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.1014
_refine_ls_wR_factor_ref         0.3290
_refine_ls_wR_factor_gt          0.3087
_refine_ls_goodness_of_fit_ref   1.404
_refine_ls_restrained_S_all      1.369
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.7548(13) 0.5830(14) 0.5497(12) 0.141(2) Uani 0.586(10) 1 d . U P A 1
F2 F 0.6509(10) 0.7817(13) 0.622(2) 0.119(2) Uani 0.586(10) 1 d . U P A 1
F3 F 0.704(4) 0.512(4) 0.816(5) 0.142(5) Uani 0.586(10) 1 d . U P A 1
F4 F 0.8680(15) 0.657(3) 0.802(3) 0.125(3) Uani 0.586(10) 1 d . U P A 1
F5 F 0.9559(12) 0.4639(13) 0.7183(14) 0.160(4) Uani 0.586(10) 1 d . U P A 1
F6 F 0.8962(15) 0.7335(14) 0.5648(15) 0.134(3) Uani 0.586(10) 1 d . U P A 1
F1' F 0.749(2) 0.499(2) 0.6319(17) 0.141(2) Uani 0.414(10) 1 d . U P A 2
F2' F 0.9418(13) 0.4346(15) 0.7966(16) 0.119(2) Uani 0.414(10) 1 d . U P A 2
F3' F 0.684(6) 0.535(7) 0.828(8) 0.142(5) Uani 0.414(10) 1 d . U P A 2
F4' F 0.817(2) 0.685(4) 0.798(4) 0.125(3) Uani 0.414(10) 1 d . U P A 2
F5' F 0.677(2) 0.759(3) 0.616(4) 0.160(4) Uani 0.414(10) 1 d . U P A 2
F6' F 0.915(2) 0.655(2) 0.572(2) 0.134(3) Uani 0.414(10) 1 d . U P A 2
N1 N 0.5392(4) 0.7026(4) 0.1756(4) 0.0701(10) Uani 1 1 d . . . . .
N2 N 0.3362(5) 0.8393(4) 0.2563(4) 0.0855(13) Uani 1 1 d . . . . .
N3 N 0.7227(7) 0.3546(6) 0.4100(6) 0.0684(12) Uani 0.670(5) 1 d D U P B 1
H3 H 0.8093 0.3730 0.4314 0.082 Uiso 0.670(5) 1 d R U P B 1
N3' N 0.6406(14) 0.3282(12) 0.3819(12) 0.0684(12) Uani 0.330(5) 1 d D . P B 2
H3' H 0.5785 0.2713 0.3758 0.082 Uiso 0.330(5) 1 d R U P B 2
P1 P 0.80482(12) 0.60150(14) 0.69298(13) 0.0740(6) Uani 1 1 d . . . . .
C1 C 0.3079(5) 0.9073(4) 0.0973(5) 0.0704(11) Uani 1 1 d . . . . .
C2 C 0.1829(6) 1.0372(6) -0.0055(8) 0.0947(17) Uani 1 1 d . . . . .
H2 H 0.0937 1.0962 0.0281 0.114 Uiso 1 1 calc R U . . .
C3 C 0.1977(8) 1.0739(7) -0.1588(7) 0.1021(18) Uani 1 1 d . . . . .
H3A H 0.1167 1.1633 -0.2336 0.123 Uiso 1 1 calc R U . . .
C4 C 0.3212(9) 0.9893(7) -0.2072(6) 0.0999(17) Uani 1 1 d . . . . .
H4 H 0.3239 1.0201 -0.3147 0.120 Uiso 1 1 calc R U . . .
C5 C 0.4432(8) 0.8604(6) -0.1077(6) 0.0941(16) Uani 1 1 d . . . . .
H5 H 0.5299 0.8004 -0.1431 0.113 Uiso 1 1 calc R U . . .
C6 C 0.4342(5) 0.8215(4) 0.0478(5) 0.0617(10) Uani 1 1 d . . . . .
C7 C 0.4734(6) 0.7204(5) 0.2982(5) 0.0805(13) Uani 1 1 d . . . . .
H7 H 0.5200 0.6554 0.4016 0.097 Uiso 1 1 calc R U . . .
C8 C 0.6916(6) 0.5930(5) 0.1732(7) 0.0985(18) Uani 1 1 d D . . . .
H8A H 0.7705 0.6060 0.2282 0.118 Uiso 1 1 calc R U . B 1
H8B H 0.7180 0.6267 0.0646 0.118 Uiso 1 1 calc R U . B 1
C9 C 0.698(4) 0.4104(13) 0.249(3) 0.071(3) Uani 0.670(5) 1 d D U P B 1
H9A H 0.5987 0.4000 0.2244 0.085 Uiso 0.670(5) 1 calc R U P B 1
H9B H 0.7851 0.3433 0.2126 0.085 Uiso 0.670(5) 1 calc R U P B 1
C10 C 0.7430(12) 0.1664(8) 0.4905(8) 0.078(2) Uani 0.670(5) 1 d D U P B 1
H10A H 0.6434 0.1480 0.4801 0.093 Uiso 0.670(5) 1 calc R U P B 1
H10B H 0.8240 0.1068 0.4433 0.093 Uiso 0.670(5) 1 calc R U P B 1
C11 C 0.7914(9) 0.1009(9) 0.6572(7) 0.0842(18) Uani 0.670(5) 1 d D U P B 1
H11A H 0.8271 -0.0243 0.7071 0.101 Uiso 0.670(5) 1 calc R U P B 1
H11B H 0.8811 0.1368 0.6644 0.101 Uiso 0.670(5) 1 calc R U P B 1
C9' C 0.711(8) 0.407(3) 0.234(7) 0.071(3) Uani 0.330(5) 1 d D . P B 2
H9'1 H 0.6642 0.3928 0.1540 0.085 Uiso 0.330(5) 1 calc R U P B 2
H9'2 H 0.8243 0.3435 0.2488 0.085 Uiso 0.330(5) 1 calc R U P B 2
C10' C 0.7834(19) 0.2017(19) 0.5042(19) 0.078(2) Uani 0.330(5) 1 d D . P B 2
H10C H 0.8662 0.1346 0.4645 0.093 Uiso 0.330(5) 1 calc R U P B 2
H10D H 0.8286 0.2568 0.5484 0.093 Uiso 0.330(5) 1 calc R U P B 2
C11' C 0.6838(18) 0.1007(17) 0.6145(17) 0.0842(18) Uani 0.330(5) 1 d D . P B 2
H11C H 0.7383 -0.0226 0.6577 0.101 Uiso 0.330(5) 1 calc R U P B 2
H11D H 0.5814 0.1287 0.5622 0.101 Uiso 0.330(5) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 P1 1.591(9) . ?
F2 P1 1.689(8) . ?
F3 P1 1.55(4) . ?
F4 P1 1.58(3) . ?
F5 P1 1.492(10) . ?
F6 P1 1.691(12) . ?
F1' P1 1.550(14) . ?
F2' P1 1.586(11) . ?
F3' P1 1.67(6) . ?
F4' P1 1.57(4) . ?
F5' P1 1.456(18) . ?
F6' P1 1.495(19) . ?
N1 C7 1.347(5) . ?
N1 C6 1.390(5) . ?
N1 C8 1.439(6) . ?
N2 C7 1.315(6) . ?
N2 C1 1.386(6) . ?
N2 C11 1.491(7) 2_666 ?
N2 C11' 1.569(15) 2_666 ?
N3 C9 1.42(3) . ?
N3 C10 1.520(8) . ?
N3 H3 0.9100 . ?
N3' C9' 1.49(6) . ?
N3' C10' 1.569(16) . ?
N3' H3' 0.9100 . ?
C1 C6 1.366(5) . ?
C1 C2 1.395(7) . ?
C2 C3 1.375(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.339(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.365(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(6) . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.505(8) . ?
C8 C9' 1.517(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.492(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N2 1.491(7) 2_666 ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C9' H9'1 0.9900 . ?
C9' H9'2 0.9900 . ?
C10' C11' 1.528(10) . ?
C10' H10C 0.9900 . ?
C10' H10D 0.9900 . ?
C11' N2 1.569(15) 2_666 ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?

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
C7 N1 C6 105.9(3) . . ?
C7 N1 C8 127.7(4) . . ?
C6 N1 C8 126.2(4) . . ?
C7 N2 C1 108.1(4) . . ?
C7 N2 C11 134.0(5) . 2_666 ?
C1 N2 C11 117.7(4) . 2_666 ?
C7 N2 C11' 103.2(7) . 2_666 ?
C1 N2 C11' 139.4(6) . 2_666 ?
C9 N3 C10 107.0(6) . . ?
C9 N3 H3 110.9 . . ?
C10 N3 H3 110.4 . . ?
C9' N3' C10' 105(3) . . ?
C9' N3' H3' 112.5 . . ?
C10' N3' H3' 109.8 . . ?
F5' P1 F6' 94.3(14) . . ?
F5 P1 F3 103.8(12) . . ?
F5' P1 F1' 96.7(13) . . ?
F6' P1 F1' 97.4(10) . . ?
F5' P1 F4' 81.3(15) . . ?
F6' P1 F4' 103.5(14) . . ?
F1' P1 F4' 159.0(13) . . ?
F5 P1 F4 91.9(7) . . ?
F3 P1 F4 93(2) . . ?
F5' P1 F2' 172.3(12) . . ?
F6' P1 F2' 90.0(8) . . ?
F1' P1 F2' 89.1(7) . . ?
F4' P1 F2' 91.5(9) . . ?
F5 P1 F1 89.6(6) . . ?
F3 P1 F1 100(2) . . ?
F4 P1 F1 165.6(9) . . ?
F5' P1 F3' 87(2) . . ?
F6' P1 F3' 178.1(19) . . ?
F1' P1 F3' 81(3) . . ?
F4' P1 F3' 78(3) . . ?
F2' P1 F3' 88.6(17) . . ?
F5 P1 F2 165.9(7) . . ?
F3 P1 F2 89.7(13) . . ?
F4 P1 F2 91.3(8) . . ?
F1 P1 F2 83.9(7) . . ?
F5 P1 F6 85.8(5) . . ?
F3 P1 F6 168.4(15) . . ?
F4 P1 F6 80.1(10) . . ?
F1 P1 F6 85.8(6) . . ?
F2 P1 F6 81.2(7) . . ?
C6 C1 N2 106.5(4) . . ?
C6 C1 C2 121.7(5) . . ?
N2 C1 C2 131.7(5) . . ?
C3 C2 C1 115.3(5) . . ?
C3 C2 H2 122.3 . . ?
C1 C2 H2 122.3 . . ?
C4 C3 C2 122.9(5) . . ?
C4 C3 H3A 118.5 . . ?
C2 C3 H3A 118.5 . . ?
C3 C4 C5 122.4(5) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C6 116.5(5) . . ?
C4 C5 H5 121.8 . . ?
C6 C5 H5 121.8 . . ?
C1 C6 C5 121.1(4) . . ?
C1 C6 N1 108.3(4) . . ?
C5 C6 N1 130.6(4) . . ?
N2 C7 N1 111.2(4) . . ?
N2 C7 H7 124.4 . . ?
N1 C7 H7 124.4 . . ?
N1 C8 C9 111.7(12) . . ?
N1 C8 C9' 117(3) . . ?
N1 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
N3 C9 C8 105.0(15) . . ?
N3 C9 H9A 110.7 . . ?
C8 C9 H9A 110.7 . . ?
N3 C9 H9B 110.7 . . ?
C8 C9 H9B 110.7 . . ?
H9A C9 H9B 108.8 . . ?
C11 C10 N3 107.5(5) . . ?
C11 C10 H10A 110.2 . . ?
N3 C10 H10A 110.2 . . ?
C11 C10 H10B 110.2 . . ?
N3 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
N2 C11 C10 113.4(6) 2_666 . ?
N2 C11 H11A 108.9 2_666 . ?
C10 C11 H11A 108.9 . . ?
N2 C11 H11B 108.9 2_666 . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N3' C9' C8 116(4) . . ?
N3' C9' H9'1 108.3 . . ?
C8 C9' H9'1 108.3 . . ?
N3' C9' H9'2 108.3 . . ?
C8 C9' H9'2 108.3 . . ?
H9'1 C9' H9'2 107.4 . . ?
C11' C10' N3' 92.9(11) . . ?
C11' C10' H10C 113.1 . . ?
N3' C10' H10C 113.1 . . ?
C11' C10' H10D 113.1 . . ?
N3' C10' H10D 113.1 . . ?
H10C C10' H10D 110.5 . . ?
C10' C11' N2 102.3(12) . 2_666 ?
C10' C11' H11C 111.3 . . ?
N2 C11' H11C 111.3 2_666 . ?
C10' C11' H11D 111.3 . . ?
N2 C11' H11D 111.3 2_666 . ?
H11C C11' H11D 109.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N2 C1 C6 0.6(5) . . . . ?
C11 N2 C1 C6 -174.2(4) 2_666 . . . ?
C11' N2 C1 C6 139.3(10) 2_666 . . . ?
C7 N2 C1 C2 -178.7(4) . . . . ?
C11 N2 C1 C2 6.5(8) 2_666 . . . ?
C11' N2 C1 C2 -40.0(12) 2_666 . . . ?
C6 C1 C2 C3 -1.1(6) . . . . ?
N2 C1 C2 C3 178.1(5) . . . . ?
C1 C2 C3 C4 1.5(8) . . . . ?
C2 C3 C4 C5 -0.7(9) . . . . ?
C3 C4 C5 C6 -0.6(8) . . . . ?
N2 C1 C6 C5 -179.4(4) . . . . ?
C2 C1 C6 C5 0.0(6) . . . . ?
N2 C1 C6 N1 -0.3(4) . . . . ?
C2 C1 C6 N1 179.1(4) . . . . ?
C4 C5 C6 C1 0.9(7) . . . . ?
C4 C5 C6 N1 -178.0(4) . . . . ?
C7 N1 C6 C1 -0.1(4) . . . . ?
C8 N1 C6 C1 -176.0(4) . . . . ?
C7 N1 C6 C5 178.9(5) . . . . ?
C8 N1 C6 C5 3.1(7) . . . . ?
C1 N2 C7 N1 -0.7(5) . . . . ?
C11 N2 C7 N1 172.8(6) 2_666 . . . ?
C11' N2 C7 N1 -154.6(6) 2_666 . . . ?
C6 N1 C7 N2 0.5(5) . . . . ?
C8 N1 C7 N2 176.3(4) . . . . ?
C7 N1 C8 C9 72.7(14) . . . . ?
C6 N1 C8 C9 -112.4(14) . . . . ?
C7 N1 C8 C9' 77(3) . . . . ?
C6 N1 C8 C9' -108(3) . . . . ?
C10 N3 C9 C8 -175.6(13) . . . . ?
N1 C8 C9 N3 -82(2) . . . . ?
C9 N3 C10 C11 172.1(15) . . . . ?
N3 C10 C11 N2 70.6(9) . . . 2_666 ?
C10' N3' C9' C8 -111(4) . . . . ?
N1 C8 C9' N3' -45(6) . . . . ?
C9' N3' C10' C11' -160.2(18) . . . . ?
N3' C10' C11' N2 -104.4(10) . . . 2_666 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11' H11D F5' 0.99 2.63 3.61(3) 170.7 2_666
C11' H11C F5' 0.99 2.48 3.21(3) 130.3 1_545
C11' H11C F4' 0.99 2.32 3.29(3) 166.1 1_545
C10' H10D F1' 0.99 2.62 3.45(2) 141.7 .
C11 H11A F4 0.99 2.59 3.57(2) 167.4 1_545
C9 H9A F3 0.99 2.60 3.52(5) 154.5 2_666
C8 H8A F5 0.99 2.38 3.236(12) 144.0 2_766
C7 H7 N3' 0.95 2.50 3.078(11) 119.1 2_666
C7 H7 F1 0.95 2.39 3.178(11) 140.5 .
C5 H5 F4' 0.95 2.61 3.51(3) 159.5 1_554
C5 H5 F3' 0.95 2.56 3.42(5) 150.8 1_554
C5 H5 F2 0.95 2.51 3.331(17) 144.8 1_554
N3' H3' F5' 0.91 2.41 3.22(3) 149.3 2_666
N3 H3 F6 0.91 2.53 3.279(15) 140.4 2_766
N3 H3 F1 0.91 2.60 3.096(10) 114.7 .

_refine_diff_density_max         0.669
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.089

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1563229'
_audit_update_record             
;
2018-01-29 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H52 Au2 F12 N12 P2'
_chemical_formula_weight         1432.85

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'

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

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

_cell_length_a                   16.8440(18)
_cell_length_b                   18.928(2)
_cell_length_c                   11.4870(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3662.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5967
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      26.57

_exptl_crystal_description       block
_exptl_crystal_colour            corlourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.350
_exptl_absorpt_coefficient_mu    4.107
_shelx_estimated_absorpt_T_min   0.290
_shelx_estimated_absorpt_T_max   0.327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2904
_exptl_absorpt_correction_T_max  0.3274
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12239
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.773
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             1812
_reflns_number_gt                1698
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0672P)²+46.5633P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1812
_refine_ls_number_parameters     90
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1692
_refine_ls_wR_factor_gt          0.1632
_refine_ls_goodness_of_fit_ref   1.487
_refine_ls_restrained_S_all      1.503
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.0000 0.11587(3) 0.0000 0.0303(3) Uani 1 4 d S T P . .
F1 F 0.2104(11) 0.1774(8) 0.5000 0.109(6) Uani 1 2 d S T P . .
F2 F 0.1923(8) 0.2756(7) 0.4003(10) 0.135(5) Uani 1 1 d . . . . .
N1 N 0.1678(5) 0.1356(4) 0.0974(7) 0.0372(19) Uani 1 1 d . . . . .
N2 N 0.1482(10) 0.0000 0.2236(13) 0.057(4) Uani 1 2 d S T P . .
H2 H 0.1665 0.0000 0.1500 0.069 Uiso 1 2 d R U P . .
P1 P 0.2500 0.2500 0.5000 0.0550(17) Uani 1 4 d S TU P . .
C1 C 0.1210(8) 0.1245(6) 0.0000 0.033(3) Uani 1 2 d S T P . .
C2 C 0.2439(6) 0.1553(5) 0.0636(10) 0.047(3) Uani 1 1 d . . . . .
C3 C 0.3100(8) 0.1733(5) 0.1247(12) 0.060(3) Uani 1 1 d . . . . .
H3 H 0.3091 0.1738 0.2057 0.072 Uiso 1 1 calc R U . . .
C4 C 0.3790(7) 0.1910(7) 0.0648(15) 0.074(4) Uani 1 1 d . . . . .
H4 H 0.4249 0.2027 0.1055 0.089 Uiso 1 1 calc R U . . .
C5 C 0.1422(7) 0.1280(5) 0.2208(10) 0.046(3) Uani 1 1 d . . . . .
H5A H 0.0848 0.1242 0.2240 0.055 Uiso 1 1 calc R U . . .
H5B H 0.1577 0.1697 0.2642 0.055 Uiso 1 1 calc R U . . .
C6 C 0.1792(8) 0.0628(7) 0.2766(9) 0.056(3) Uani 1 1 d . . . . .
H6A H 0.2364 0.0643 0.2669 0.067 Uiso 1 1 calc R U . . .
H6B H 0.1677 0.0624 0.3593 0.067 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.044(14) 11 ?
Au1 C1 2.044(14) . ?
F1 P1 1.527(13) . ?
F2 P1 1.578(9) . ?
N1 C1 1.385(11) . ?
N1 C2 1.390(14) . ?
N1 C5 1.488(14) . ?
N2 C6 1.434(14) 12 ?
N2 C6 1.434(14) . ?
N2 H2 0.9000 . ?
P1 F1 1.527(13) 13_556 ?
P1 F2 1.578(9) 13_556 ?
P1 F2 1.578(9) 10_556 ?
P1 F2 1.578(9) 6 ?
C1 N1 1.385(11) 10 ?
C2 C3 1.360(16) . ?
C2 C2 1.46(2) 10 ?
C3 C4 1.392(19) . ?
C3 H3 0.9300 . ?
C4 C4 1.49(3) 10 ?
C4 H4 0.9300 . ?
C5 C6 1.524(16) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C1 170.9(7) 11 . ?
C1 N1 C2 109.9(9) . . ?
C1 N1 C5 126.1(9) . . ?
C2 N1 C5 124.0(9) . . ?
C6 N2 C6 112.0(14) 12 . ?
C6 N2 H2 105.9 12 . ?
C6 N2 H2 105.9 . . ?
F1 P1 F1 180.0 . 13_556 ?
F1 P1 F2 90.5(7) . . ?
F1 P1 F2 89.5(7) 13_556 . ?
F1 P1 F2 89.5(7) . 13_556 ?
F1 P1 F2 90.5(7) 13_556 13_556 ?
F2 P1 F2 180.0 . 13_556 ?
F1 P1 F2 90.5(7) . 10_556 ?
F1 P1 F2 89.5(7) 13_556 10_556 ?
F2 P1 F2 93.0(10) . 10_556 ?
F2 P1 F2 87.0(10) 13_556 10_556 ?
F1 P1 F2 89.5(7) . 6 ?
F1 P1 F2 90.5(7) 13_556 6 ?
F2 P1 F2 87.0(10) . 6 ?
F2 P1 F2 93.0(10) 13_556 6 ?
F2 P1 F2 180.0 10_556 6 ?
N1 C1 N1 107.8(11) 10 . ?
N1 C1 Au1 125.4(6) 10 . ?
N1 C1 Au1 125.4(6) . . ?
C3 C2 N1 132.7(11) . . ?
C3 C2 C2 121.1(8) . 10 ?
N1 C2 C2 106.2(6) . 10 ?
C2 C3 C4 119.3(13) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C4 119.7(8) . 10 ?
C3 C4 H4 120.2 . . ?
C4 C4 H4 120.2 10 . ?
N1 C5 C6 111.1(9) . . ?
N1 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N1 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N2 C6 C5 110.1(10) . . ?
N2 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N1 1.3(13) . . . 10 ?
C5 N1 C1 N1 -178.7(6) . . . 10 ?
C2 N1 C1 Au1 -165.9(8) . . . . ?
C5 N1 C1 Au1 14.1(15) . . . . ?
C1 N1 C2 C3 178.3(12) . . . . ?
C5 N1 C2 C3 -1.7(17) . . . . ?
C1 N1 C2 C2 -0.8(8) . . . 10 ?
C5 N1 C2 C2 179.2(7) . . . 10 ?
N1 C2 C3 C4 -179.9(11) . . . . ?
C2 C2 C3 C4 -1.0(13) 10 . . . ?
C2 C3 C4 C4 1.0(13) . . . 10 ?
C1 N1 C5 C6 108.4(12) . . . . ?
C2 N1 C5 C6 -71.6(12) . . . . ?
C6 N2 C6 C5 -177.7(9) 12 . . . ?
N1 C5 C6 N2 -67.0(14) . . . . ?

_refine_diff_density_max         1.900
_refine_diff_density_min         -3.686
_refine_diff_density_rms         0.191

_shelxl_version_number           2014/6



# Note: The unit cell contains two CH3CN molecules which have been treated as a diffuse contribution to the overall scattering without specific atom positions by PLATON/SQUEEZE.

####################################################################### 
# 
# 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_[H2L3][PF6]2
_database_code_depnum_ccdc_archive 'CCDC 1561222'
_audit_update_record             
;
2018-01-21 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H31 F12 N7 P2'
_chemical_formula_weight         719.51

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2979(9)
_cell_length_b                   12.1995(13)
_cell_length_c                   16.3450(18)
_cell_angle_alpha                75.187(2)
_cell_angle_beta                 89.641(2)
_cell_angle_gamma                71.594(2)
_cell_volume                     1512.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5566
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.55

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.249
_shelx_estimated_absorpt_T_min   0.914
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9496
_exptl_absorpt_correction_T_max  0.9636
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8538
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.293
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             5311
_reflns_number_gt                4758
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+1.9938P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5311
_refine_ls_number_parameters     436
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1361
_refine_ls_wR_factor_gt          0.1319
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.059
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.8182(2) 0.97835(14) 0.69362(10) 0.0360(4) Uani 1 1 d . . . . .
F2 F 0.5607(2) 1.06072(13) 0.61859(11) 0.0354(4) Uani 1 1 d . . . . .
F3 F 0.7989(2) 0.99170(15) 0.55409(10) 0.0424(4) Uani 1 1 d . . . . .
F4 F 0.6048(2) 0.89316(14) 0.57507(10) 0.0378(4) Uani 1 1 d . . . . .
F5 F 0.8596(2) 0.81030(14) 0.65002(12) 0.0410(4) Uani 1 1 d . . . . .
F6 F 0.6237(2) 0.88072(14) 0.71509(10) 0.0365(4) Uani 1 1 d . . . . .
F7 F 0.2154(8) 0.2278(5) 0.8058(4) 0.0670(15) Uani 0.529(4) 1 d . U P A 1
F8 F 0.341(4) 0.043(3) 0.7972(19) 0.059(3) Uani 0.529(4) 1 d . U P A 1
F9 F 0.3687(8) 0.0865(6) 0.9226(4) 0.0684(12) Uani 0.529(4) 1 d . U P A 1
F10 F 0.0516(6) 0.1122(5) 0.7994(3) 0.0668(11) Uani 0.529(4) 1 d . U P A 1
F11 F 0.1996(13) -0.0247(16) 0.9184(12) 0.055(2) Uani 0.529(4) 1 d . U P A 1
F12 F 0.0819(14) 0.1652(10) 0.9198(7) 0.060(2) Uani 0.529(4) 1 d . U P A 1
F7' F 0.1510(10) 0.2116(6) 0.7788(5) 0.0670(15) Uani 0.471(4) 1 d . . P A 2
F8' F 0.362(5) 0.034(4) 0.810(2) 0.059(3) Uani 0.471(4) 1 d . . P A 2
F9' F 0.3086(9) 0.1432(6) 0.9059(5) 0.0684(12) Uani 0.471(4) 1 d . . P A 2
F10' F 0.1050(7) 0.0337(6) 0.8058(3) 0.0668(11) Uani 0.471(4) 1 d . . P A 2
F11' F 0.2523(15) -0.0304(18) 0.9272(13) 0.055(2) Uani 0.471(4) 1 d . . P A 2
F12' F 0.0425(17) 0.1462(11) 0.9018(8) 0.060(2) Uani 0.471(4) 1 d . . P A 2
N1 N 0.7697(2) 0.50822(18) 0.65310(13) 0.0223(4) Uani 1 1 d . . . . .
N2 N 0.5259(2) 0.61691(17) 0.58094(12) 0.0185(4) Uani 1 1 d . . . . .
N3 N 0.3403(2) 0.76882(18) 0.67666(12) 0.0209(4) Uani 1 1 d . . . . .
H3 H 0.3713 0.8343 0.6620 0.025 Uiso 1 1 d R U . . .
N4 N 0.4837(2) 0.64287(17) 0.84780(12) 0.0187(4) Uani 1 1 d . . . . .
N5 N 0.7338(2) 0.51138(17) 0.84790(12) 0.0203(4) Uani 1 1 d . . . . .
N6 N 0.9953(4) 0.6643(3) 0.48124(18) 0.0464(7) Uani 1 1 d . . . . .
N7 N 0.9327(3) 0.7198(2) 0.90111(19) 0.0461(7) Uani 1 1 d . . . . .
P1 P 0.71108(8) 0.93692(5) 0.63427(4) 0.02056(18) Uani 1 1 d . . . . .
P2 P 0.20857(9) 0.09614(6) 0.85817(4) 0.02843(19) Uani 1 1 d . U . . .
C1 C 0.6784(3) 0.6164(2) 0.60527(15) 0.0213(5) Uani 1 1 d . . . . .
H1 H 0.7163 0.6824 0.5909 0.026 Uiso 1 1 calc R U . . .
C2 C 0.6696(3) 0.4337(2) 0.66123(15) 0.0213(5) Uani 1 1 d . . . . .
C3 C 0.7014(4) 0.3136(2) 0.70418(16) 0.0293(6) Uani 1 1 d . . . . .
H3A H 0.8051 0.2668 0.7347 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5702(4) 0.2678(2) 0.69888(17) 0.0344(6) Uani 1 1 d . . . . .
H4 H 0.5858 0.1884 0.7275 0.041 Uiso 1 1 calc R U . . .
C5 C 0.4151(4) 0.3370(2) 0.65195(18) 0.0314(6) Uani 1 1 d . . . . .
H5 H 0.3308 0.3022 0.6500 0.038 Uiso 1 1 calc R U . . .
C6 C 0.3836(3) 0.4561(2) 0.60824(16) 0.0242(5) Uani 1 1 d . . . . .
H6 H 0.2812 0.5020 0.5762 0.029 Uiso 1 1 calc R U . . .
C7 C 0.5145(3) 0.5030(2) 0.61513(14) 0.0196(5) Uani 1 1 d . . . . .
C8 C 0.3836(3) 0.7248(2) 0.53884(15) 0.0217(5) Uani 1 1 d . . . . .
H8A H 0.3285 0.7096 0.4928 0.026 Uiso 1 1 calc R U . . .
H8B H 0.4267 0.7905 0.5151 0.026 Uiso 1 1 calc R U . . .
C9 C 0.2548(3) 0.7591(2) 0.60239(15) 0.0216(5) Uani 1 1 d . . . . .
H9A H 0.1683 0.8352 0.5759 0.026 Uiso 1 1 calc R U . . .
H9B H 0.1991 0.6988 0.6197 0.026 Uiso 1 1 calc R U . . .
C10 C 0.2355(3) 0.7757(2) 0.74843(15) 0.0220(5) Uani 1 1 d . . . . .
H10A H 0.1817 0.7140 0.7580 0.026 Uiso 1 1 calc R U . . .
H10B H 0.1465 0.8530 0.7359 0.026 Uiso 1 1 calc R U . . .
C11 C 0.3451(3) 0.7588(2) 0.82773(15) 0.0210(5) Uani 1 1 d . . . . .
H11A H 0.3933 0.8233 0.8191 0.025 Uiso 1 1 calc R U . . .
H11B H 0.2747 0.7624 0.8752 0.025 Uiso 1 1 calc R U . . .
C12 C 0.6422(3) 0.6278(2) 0.82670(15) 0.0205(5) Uani 1 1 d . . . . .
H12 H 0.6838 0.6895 0.8008 0.025 Uiso 1 1 calc R U . . .
C13 C 0.4680(3) 0.5307(2) 0.88452(14) 0.0182(5) Uani 1 1 d . . . . .
C14 C 0.3300(3) 0.4969(2) 0.91758(15) 0.0231(5) Uani 1 1 d . . . . .
H14 H 0.2236 0.5529 0.9173 0.028 Uiso 1 1 calc R U . . .
C15 C 0.3607(3) 0.3757(2) 0.95060(16) 0.0283(6) Uani 1 1 d . . . . .
H15 H 0.2719 0.3491 0.9724 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5224(3) 0.2911(2) 0.95235(16) 0.0285(6) Uani 1 1 d . . . . .
H16 H 0.5373 0.2102 0.9757 0.034 Uiso 1 1 calc R U . . .
C17 C 0.6596(3) 0.3241(2) 0.92064(15) 0.0243(5) Uani 1 1 d . . . . .
H17 H 0.7667 0.2680 0.9225 0.029 Uiso 1 1 calc R U . . .
C18 C 0.6283(3) 0.4469(2) 0.88543(14) 0.0196(5) Uani 1 1 d . . . . .
C19 C 0.9201(3) 0.4612(2) 0.84305(16) 0.0256(5) Uani 1 1 d . . . . .
H19A H 0.9503 0.3754 0.8509 0.031 Uiso 1 1 calc R U . . .
H19B H 0.9785 0.4737 0.8893 0.031 Uiso 1 1 calc R U . . .
C20 C 0.9832(3) 0.5155(2) 0.75983(16) 0.0238(5) Uani 1 1 d . . . . .
H20A H 0.9304 0.6019 0.7458 0.029 Uiso 1 1 calc R U . . .
H20B H 1.1051 0.4985 0.7687 0.029 Uiso 1 1 calc R U . . .
C21 C 0.9501(3) 0.4729(3) 0.68399(17) 0.0303(6) Uani 1 1 d . . . . .
H21A H 1.0112 0.5038 0.6377 0.036 Uiso 1 1 calc R U . . .
H21B H 0.9972 0.3862 0.6990 0.036 Uiso 1 1 calc R U . . .
C22 C 0.8739(4) 0.8877(3) 0.39660(19) 0.0425(7) Uani 1 1 d . . . . .
H22A H 0.9489 0.9294 0.4072 0.064 Uiso 1 1 calc R U . . .
H22B H 0.7633 0.9232 0.4141 0.064 Uiso 1 1 calc R U . . .
H22C H 0.8647 0.8934 0.3370 0.064 Uiso 1 1 calc R U . . .
C23 C 0.9415(4) 0.7626(3) 0.44403(17) 0.0325(6) Uani 1 1 d . . . . .
C24 C 0.7896(5) 0.9454(3) 0.8892(2) 0.0456(8) Uani 1 1 d . . . . .
H24A H 0.8236 0.9920 0.8396 0.068 Uiso 1 1 calc R U . . .
H24B H 0.8237 0.9638 0.9388 0.068 Uiso 1 1 calc R U . . .
H24C H 0.6681 0.9642 0.8846 0.068 Uiso 1 1 calc R U . . .
C25 C 0.8706(4) 0.8189(3) 0.89612(18) 0.0339(6) 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
F1 P1 1.5913(16) . ?
F2 P1 1.5874(16) . ?
F3 P1 1.5947(16) . ?
F4 P1 1.6036(16) . ?
F5 P1 1.6032(16) . ?
F6 P1 1.6062(16) . ?
F7 P2 1.634(6) . ?
F8 P2 1.58(4) . ?
F9 P2 1.656(6) . ?
F10 P2 1.554(4) . ?
F11 P2 1.572(18) . ?
F12 P2 1.641(11) . ?
F7' P2 1.595(7) . ?
F8' P2 1.58(4) . ?
F9' P2 1.472(7) . ?
F10' P2 1.675(6) . ?
F11' P2 1.60(2) . ?
F12' P2 1.568(14) . ?
N1 C1 1.332(3) . ?
N1 C2 1.395(3) . ?
N1 C21 1.474(3) . ?
N2 C1 1.326(3) . ?
N2 C7 1.392(3) . ?
N2 C8 1.472(3) . ?
N3 C9 1.459(3) . ?
N3 C10 1.460(3) . ?
N3 H3 0.8900 . ?
N4 C12 1.326(3) . ?
N4 C13 1.393(3) . ?
N4 C11 1.473(3) . ?
N5 C12 1.336(3) . ?
N5 C18 1.394(3) . ?
N5 C19 1.482(3) . ?
N6 C23 1.140(4) . ?
N7 C25 1.136(4) . ?
C1 H1 0.9300 . ?
C2 C7 1.392(3) . ?
C2 C3 1.394(4) . ?
C3 C4 1.384(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.397(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(3) . ?
C6 H6 0.9300 . ?
C8 C9 1.524(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.520(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12 0.9300 . ?
C13 C18 1.396(3) . ?
C13 C14 1.396(3) . ?
C14 C15 1.378(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.406(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.399(3) . ?
C17 H17 0.9300 . ?
C19 C20 1.521(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.518(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.451(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 C25 1.451(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

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 107.9(2) . . ?
C1 N1 C21 124.9(2) . . ?
C2 N1 C21 126.9(2) . . ?
C1 N2 C7 108.36(19) . . ?
C1 N2 C8 125.1(2) . . ?
C7 N2 C8 125.6(2) . . ?
C9 N3 C10 113.94(19) . . ?
C9 N3 H3 108.6 . . ?
C10 N3 H3 108.6 . . ?
C12 N4 C13 108.61(19) . . ?
C12 N4 C11 124.8(2) . . ?
C13 N4 C11 126.33(19) . . ?
C12 N5 C18 108.04(19) . . ?
C12 N5 C19 125.7(2) . . ?
C18 N5 C19 125.8(2) . . ?
F2 P1 F1 90.85(9) . . ?
F2 P1 F3 90.47(10) . . ?
F1 P1 F3 89.74(9) . . ?
F2 P1 F5 178.63(9) . . ?
F1 P1 F5 90.29(9) . . ?
F3 P1 F5 90.31(10) . . ?
F2 P1 F4 89.94(9) . . ?
F1 P1 F4 179.16(9) . . ?
F3 P1 F4 90.55(9) . . ?
F5 P1 F4 88.92(9) . . ?
F2 P1 F6 89.98(9) . . ?
F1 P1 F6 90.31(9) . . ?
F3 P1 F6 179.55(10) . . ?
F5 P1 F6 89.24(9) . . ?
F4 P1 F6 89.40(9) . . ?
F9' P2 F12' 92.6(4) . . ?
F10 P2 F11 93.1(5) . . ?
F10 P2 F8 93.8(13) . . ?
F11 P2 F8 99.0(16) . . ?
F9' P2 F8' 95.5(18) . . ?
F12' P2 F8' 172(2) . . ?
F9' P2 F7' 95.8(4) . . ?
F12' P2 F7' 91.1(6) . . ?
F8' P2 F7' 90.4(12) . . ?
F9' P2 F11' 94.4(7) . . ?
F12' P2 F11' 90.2(8) . . ?
F8' P2 F11' 86.9(15) . . ?
F7' P2 F11' 169.7(8) . . ?
F10 P2 F7 90.5(3) . . ?
F11 P2 F7 173.1(8) . . ?
F8 P2 F7 86.6(15) . . ?
F10 P2 F12 90.1(4) . . ?
F11 P2 F12 87.3(8) . . ?
F8 P2 F12 172.4(18) . . ?
F7 P2 F12 86.9(5) . . ?
F10 P2 F9 176.4(3) . . ?
F11 P2 F9 88.3(5) . . ?
F8 P2 F9 89.2(13) . . ?
F7 P2 F9 87.7(3) . . ?
F12 P2 F9 86.7(4) . . ?
F9' P2 F10' 176.2(3) . . ?
F12' P2 F10' 89.9(4) . . ?
F8' P2 F10' 82.0(19) . . ?
F7' P2 F10' 87.1(3) . . ?
F11' P2 F10' 82.7(7) . . ?
N2 C1 N1 110.6(2) . . ?
N2 C1 H1 124.7 . . ?
N1 C1 H1 124.7 . . ?
C7 C2 C3 121.5(2) . . ?
C7 C2 N1 106.6(2) . . ?
C3 C2 N1 131.9(2) . . ?
C4 C3 C2 116.3(2) . . ?
C4 C3 H3A 121.8 . . ?
C2 C3 H3A 121.8 . . ?
C3 C4 C5 122.2(2) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C6 C5 C4 121.7(3) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 116.1(2) . . ?
C5 C6 H6 122.0 . . ?
C7 C6 H6 122.0 . . ?
N2 C7 C2 106.5(2) . . ?
N2 C7 C6 131.4(2) . . ?
C2 C7 C6 122.2(2) . . ?
N2 C8 C9 110.10(18) . . ?
N2 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
N2 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.2 . . ?
N3 C9 C8 110.11(19) . . ?
N3 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
N3 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
N3 C10 C11 110.00(19) . . ?
N3 C10 H10A 109.7 . . ?
C11 C10 H10A 109.7 . . ?
N3 C10 H10B 109.7 . . ?
C11 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N4 C11 C10 111.12(18) . . ?
N4 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
N4 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N4 C12 N5 110.4(2) . . ?
N4 C12 H12 124.8 . . ?
N5 C12 H12 124.8 . . ?
N4 C13 C18 106.3(2) . . ?
N4 C13 C14 131.6(2) . . ?
C18 C13 C14 122.1(2) . . ?
C15 C14 C13 116.1(2) . . ?
C15 C14 H14 121.9 . . ?
C13 C14 H14 121.9 . . ?
C14 C15 C16 122.0(2) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C17 C16 C15 122.1(2) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C16 C17 C18 116.2(2) . . ?
C16 C17 H17 121.9 . . ?
C18 C17 H17 121.9 . . ?
N5 C18 C13 106.6(2) . . ?
N5 C18 C17 131.8(2) . . ?
C13 C18 C17 121.5(2) . . ?
N5 C19 C20 114.09(19) . . ?
N5 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
N5 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C21 C20 C19 116.3(2) . . ?
C21 C20 H20A 108.2 . . ?
C19 C20 H20A 108.2 . . ?
C21 C20 H20B 108.2 . . ?
C19 C20 H20B 108.2 . . ?
H20A C20 H20B 107.4 . . ?
N1 C21 C20 115.6(2) . . ?
N1 C21 H21A 108.4 . . ?
C20 C21 H21A 108.4 . . ?
N1 C21 H21B 108.4 . . ?
C20 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 C22 179.7(4) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 C24 179.4(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C24 H24C F9 0.96 2.63 3.481(7) 148.6 1_565
C24 H24B F12 0.96 2.41 3.111(11) 129.4 2_667
C24 H24A F1 0.96 2.44 3.135(4) 129.5 .
C22 H22C F10' 0.96 2.32 3.220(6) 156.2 2_666
C22 H22C F7' 0.96 2.57 3.417(8) 147.5 2_666
C22 H22C F10 0.96 2.34 3.259(6) 159.4 2_666
C22 H22B F2 0.96 2.68 3.459(4) 138.5 2_676
C21 H21B F7' 0.97 2.18 3.082(8) 154.2 1_655
C21 H21B F7 0.97 2.48 3.257(7) 136.7 1_655
C20 H20A F5 0.97 2.51 3.406(3) 153.8 .
C19 H19A F12' 0.97 2.56 3.519(13) 168.9 1_655
C19 H19A F12 0.97 2.41 3.325(12) 157.3 1_655
C19 H19A F7 0.97 2.60 3.309(7) 129.6 1_655
C17 H17 F12' 0.93 2.38 3.298(14) 169.5 1_655
C17 H17 F12 0.93 2.52 3.429(12) 164.6 1_655
C14 H14 N7 0.93 2.58 3.509(4) 174.1 1_455
C12 H12 F6 0.93 2.29 3.114(3) 147.1 .
C11 H11A F8' 0.97 2.47 3.34(5) 150.3 1_565
C11 H11A F8 0.97 2.51 3.37(5) 147.5 1_565
C8 H8B F4 0.97 2.55 3.309(3) 134.6 .
C8 H8B F2 0.97 2.48 3.314(3) 143.6 2_676
C3 H3A F10 0.93 2.33 3.240(6) 165.8 1_655
C1 H1 F5 0.93 2.60 3.397(3) 144.6 .
C1 H1 F4 0.93 2.39 3.141(3) 138.2 .
N3 H3 F6 0.89 2.55 3.205(3) 131.4 .
N3 H3 F4 0.89 2.57 3.263(3) 135.1 .

_refine_diff_density_max         0.738
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.074

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_[H4L4][PF6]4
_database_code_depnum_ccdc_archive 'CCDC 1561221'
_audit_update_record             
;
2018-01-21 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H68 F24 N16 P4'
_chemical_formula_weight         1521.12

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.300(3)
_cell_length_b                   12.549(3)
_cell_length_c                   12.557(3)
_cell_angle_alpha                101.682(4)
_cell_angle_beta                 105.479(4)
_cell_angle_gamma                107.420(4)
_cell_volume                     1696.1(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2380
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      25.93

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.350
_exptl_absorpt_coefficient_mu    0.227
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9538
_exptl_absorpt_correction_T_max  0.9667
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9388
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.768
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             5921
_reflns_number_gt                3930
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0880P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5921
_refine_ls_number_parameters     445
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1594
_refine_ls_wR_factor_gt          0.1418
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.3709(2) 0.1352(2) 0.3191(2) 0.0768(8) Uani 1 1 d . . . . .
F2 F 0.38374(19) 0.02947(18) 0.44315(17) 0.0548(6) Uani 1 1 d . . . . .
F3 F 0.2293(2) 0.0945(2) 0.4026(2) 0.0695(7) Uani 1 1 d . . . . .
F4 F 0.19230(19) -0.09643(17) 0.33949(19) 0.0579(6) Uani 1 1 d . . . . .
F5 F 0.1798(2) 0.0070(2) 0.21121(18) 0.0649(7) Uani 1 1 d . . . . .
F6 F 0.3305(2) -0.0583(2) 0.2521(2) 0.0675(7) Uani 1 1 d . . . . .
F7 F 0.75202(17) 0.38084(17) 0.23723(18) 0.0533(6) Uani 1 1 d . . . . .
F8 F 0.8473(2) 0.53793(19) 0.39508(17) 0.0571(6) Uani 1 1 d . . . . .
F9 F 0.94183(18) 0.41641(17) 0.3497(2) 0.0573(6) Uani 1 1 d . . . . .
F10 F 1.00400(18) 0.59844(16) 0.3319(2) 0.0536(6) Uani 1 1 d . . . . .
F11 F 0.9071(2) 0.44081(19) 0.1736(2) 0.0693(7) Uani 1 1 d . . . . .
F12 F 0.8131(2) 0.56288(18) 0.21951(19) 0.0609(6) Uani 1 1 d . . . . .
N1 N 0.7459(2) 0.5558(2) 0.6209(2) 0.0268(6) Uani 1 1 d . . . . .
N2 N 0.6742(2) 0.3639(2) 0.5695(2) 0.0272(6) Uani 1 1 d . . . . .
N3 N 0.6780(2) 0.0628(2) 0.2529(2) 0.0311(6) Uani 1 1 d . . . . .
N4 N 0.7462(2) 0.0860(2) 0.1121(2) 0.0288(6) Uani 1 1 d . . . . .
N5 N 1.0122(2) 0.1535(2) 0.1958(2) 0.0333(6) Uani 1 1 d . . . . .
H5A H 1.0526 0.1066 0.2162 0.040 Uiso 1 1 d R U . . .
N6 N 0.8170(4) 0.7813(4) 1.0432(4) 0.0846(13) Uani 1 1 d . . . . .
N7 N 1.0432(4) 0.8430(4) 0.5352(4) 0.0942(14) Uani 1 1 d . . . . .
N8 N 0.7762(5) 0.4035(5) 0.8418(4) 0.1046(16) Uani 1 1 d . U . . .
P1 P 0.28082(8) 0.01820(7) 0.32788(7) 0.0334(2) Uani 1 1 d . . . . .
P2 P 0.87782(8) 0.49067(7) 0.28447(7) 0.0314(2) Uani 1 1 d . . . . .
C1 C 0.7670(3) 0.4601(2) 0.5832(2) 0.0285(7) Uani 1 1 d . . . . .
H1 H 0.8386 0.4600 0.5680 0.034 Uiso 1 1 calc R U . . .
C2 C 0.6327(3) 0.5212(2) 0.6337(2) 0.0267(7) Uani 1 1 d . . . . .
C3 C 0.5665(3) 0.5854(3) 0.6692(3) 0.0334(8) Uani 1 1 d . . . . .
H3 H 0.5972 0.6687 0.6914 0.040 Uiso 1 1 calc R U . . .
C4 C 0.4553(3) 0.5223(3) 0.6703(3) 0.0386(8) Uani 1 1 d . . . . .
H4 H 0.4074 0.5629 0.6934 0.046 Uiso 1 1 calc R U . . .
C5 C 0.4095(3) 0.3993(3) 0.6384(3) 0.0387(8) Uani 1 1 d . . . . .
H5 H 0.3319 0.3590 0.6411 0.046 Uiso 1 1 calc R U . . .
C6 C 0.4745(3) 0.3353(3) 0.6033(3) 0.0341(8) Uani 1 1 d . . . . .
H6 H 0.4436 0.2520 0.5815 0.041 Uiso 1 1 calc R U . . .
C7 C 0.5871(3) 0.3990(2) 0.6015(2) 0.0277(7) Uani 1 1 d . . . . .
C8 C 0.6701(3) 0.2434(2) 0.5315(3) 0.0313(7) Uani 1 1 d . . . . .
H8A H 0.5932 0.1875 0.5306 0.038 Uiso 1 1 calc R U . . .
H8B H 0.7385 0.2349 0.5873 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6781(3) 0.2145(3) 0.4123(3) 0.0380(8) Uani 1 1 d . . . . .
H9A H 0.7574 0.2673 0.4147 0.046 Uiso 1 1 calc R U . . .
H9B H 0.6132 0.2287 0.3579 0.046 Uiso 1 1 calc R U . . .
C10 C 0.6653(3) 0.0880(3) 0.3677(3) 0.0351(8) Uani 1 1 d . . . . .
H10A H 0.7285 0.0728 0.4233 0.042 Uiso 1 1 calc R U . . .
H10B H 0.5847 0.0350 0.3622 0.042 Uiso 1 1 calc R U . . .
C11 C 0.7617(3) 0.1316(2) 0.2226(3) 0.0303(7) Uani 1 1 d . . . . .
H11 H 0.8242 0.2036 0.2731 0.036 Uiso 1 1 calc R U . . .
C12 C 0.6038(3) -0.0356(2) 0.1574(3) 0.0283(7) Uani 1 1 d . . . . .
C13 C 0.5037(3) -0.1354(3) 0.1410(3) 0.0394(8) Uani 1 1 d . . . . .
H13 H 0.4740 -0.1471 0.2019 0.047 Uiso 1 1 calc R U . . .
C14 C 0.4510(3) -0.2150(3) 0.0318(3) 0.0439(9) Uani 1 1 d . . . . .
H14 H 0.3825 -0.2836 0.0169 0.053 Uiso 1 1 calc R U . . .
C15 C 0.4944(3) -0.1992(3) -0.0585(3) 0.0435(9) Uani 1 1 d . . . . .
H15 H 0.4543 -0.2572 -0.1324 0.052 Uiso 1 1 calc R U . . .
C16 C 0.5938(3) -0.1017(3) -0.0434(3) 0.0358(8) Uani 1 1 d . . . . .
H16 H 0.6235 -0.0908 -0.1045 0.043 Uiso 1 1 calc R U . . .
C17 C 0.6475(3) -0.0207(2) 0.0673(3) 0.0297(7) Uani 1 1 d . . . . .
C18 C 0.8250(3) 0.1357(3) 0.0509(3) 0.0318(7) Uani 1 1 d . . . . .
H18A H 0.8526 0.2223 0.0772 0.038 Uiso 1 1 calc R U . . .
H18B H 0.7785 0.1074 -0.0336 0.038 Uiso 1 1 calc R U . . .
C19 C 0.9350(3) 0.1003(3) 0.0739(3) 0.0329(7) Uani 1 1 d . . . . .
H19A H 0.9076 0.0137 0.0537 0.039 Uiso 1 1 calc R U . . .
H19B H 0.9819 0.1261 0.0246 0.039 Uiso 1 1 calc R U . . .
C20 C 1.1014(3) 0.2701(3) 0.2209(3) 0.0320(7) Uani 1 1 d . . . . .
H20A H 1.0599 0.3206 0.1921 0.038 Uiso 1 1 calc R U . . .
H20B H 1.1595 0.2651 0.1804 0.038 Uiso 1 1 calc R U . . .
C21 C 1.1697(3) 0.3236(2) 0.3508(3) 0.0318(7) Uani 1 1 d . . . . .
H21A H 1.1107 0.3230 0.3913 0.038 Uiso 1 1 calc R U . . .
H21B H 1.2154 0.2757 0.3783 0.038 Uiso 1 1 calc R U . . .
C22 C 0.8533(4) 0.3712(4) 0.8685(3) 0.0592(11) Uani 1 1 d . . . . .
C23 C 0.9522(4) 0.3327(3) 0.9042(3) 0.0548(10) Uani 1 1 d . . . . .
H23A H 0.9851 0.3556 0.9892 0.082 Uiso 1 1 calc R U . . .
H23B H 1.0162 0.3690 0.8756 0.082 Uiso 1 1 calc R U . . .
H23C H 0.9228 0.2471 0.8723 0.082 Uiso 1 1 calc R U . . .
C24 C 0.9082(5) 0.8572(4) 0.3440(5) 0.0921(17) Uani 1 1 d . . . . .
H24A H 0.9548 0.9237 0.3241 0.138 Uiso 1 1 calc R U . . .
H24B H 0.8356 0.8683 0.3541 0.138 Uiso 1 1 calc R U . . .
H24C H 0.8837 0.7845 0.2813 0.138 Uiso 1 1 calc R U . . .
C25 C 0.9827(5) 0.8501(4) 0.4504(5) 0.0728(13) Uani 1 1 d . . . . .
C26 C 0.7433(4) 0.6925(4) 1.0167(4) 0.0587(11) Uani 1 1 d . . . . .
C27 C 0.6480(4) 0.5764(4) 0.9817(4) 0.0823(15) Uani 1 1 d . . . . .
H27A H 0.5681 0.5825 0.9565 0.123 Uiso 1 1 calc R U . . .
H27B H 0.6561 0.5450 1.0475 0.123 Uiso 1 1 calc R U . . .
H27C H 0.6558 0.5238 0.9174 0.123 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 P1 1.597(2) . ?
F2 P1 1.597(2) . ?
F3 P1 1.585(2) . ?
F4 P1 1.584(2) . ?
F5 P1 1.597(2) . ?
F6 P1 1.578(2) . ?
F7 P2 1.596(2) . ?
F8 P2 1.581(2) . ?
F9 P2 1.601(2) . ?
F10 P2 1.586(2) . ?
F11 P2 1.585(2) . ?
F12 P2 1.583(2) . ?
N1 C1 1.326(4) . ?
N1 C2 1.392(4) . ?
N1 C21 1.462(4) 2_766 ?
N2 C1 1.332(4) . ?
N2 C7 1.394(4) . ?
N2 C8 1.472(4) . ?
N3 C11 1.327(4) . ?
N3 C12 1.392(4) . ?
N3 C10 1.473(4) . ?
N4 C11 1.327(4) . ?
N4 C17 1.393(4) . ?
N4 C18 1.466(4) . ?
N5 C20 1.453(4) . ?
N5 C19 1.457(4) . ?
N5 H5A 0.9100 . ?
N6 C26 1.122(5) . ?
N7 C25 1.162(6) . ?
N8 C22 1.135(5) . ?
C1 H1 0.9500 . ?
C2 C7 1.395(4) . ?
C2 C3 1.398(4) . ?
C3 C4 1.365(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(4) . ?
C6 H6 0.9500 . ?
C8 C9 1.505(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.518(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11 0.9500 . ?
C12 C17 1.397(4) . ?
C12 C13 1.401(4) . ?
C13 C14 1.372(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(4) . ?
C16 H16 0.9500 . ?
C18 C19 1.521(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.518(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N1 1.462(4) 2_766 ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.437(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.441(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C27 1.461(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C2 108.1(2) . . ?
C1 N1 C21 125.4(3) . 2_766 ?
C2 N1 C21 126.5(2) . 2_766 ?
C1 N2 C7 108.0(2) . . ?
C1 N2 C8 124.6(3) . . ?
C7 N2 C8 127.4(2) . . ?
C11 N3 C12 108.3(2) . . ?
C11 N3 C10 125.5(3) . . ?
C12 N3 C10 126.2(3) . . ?
C11 N4 C17 108.1(3) . . ?
C11 N4 C18 125.6(2) . . ?
C17 N4 C18 126.2(2) . . ?
C20 N5 C19 113.4(2) . . ?
C20 N5 H5A 108.4 . . ?
C19 N5 H5A 108.4 . . ?
F6 P1 F4 90.50(13) . . ?
F6 P1 F3 179.25(14) . . ?
F4 P1 F3 89.30(13) . . ?
F6 P1 F2 90.17(13) . . ?
F4 P1 F2 89.79(12) . . ?
F3 P1 F2 90.55(13) . . ?
F6 P1 F5 88.86(12) . . ?
F4 P1 F5 90.90(13) . . ?
F3 P1 F5 90.42(13) . . ?
F2 P1 F5 178.82(13) . . ?
F6 P1 F1 90.39(15) . . ?
F4 P1 F1 178.76(14) . . ?
F3 P1 F1 89.82(14) . . ?
F2 P1 F1 89.35(12) . . ?
F5 P1 F1 89.98(14) . . ?
F8 P2 F12 89.93(13) . . ?
F8 P2 F11 178.91(12) . . ?
F12 P2 F11 90.69(13) . . ?
F8 P2 F10 91.02(12) . . ?
F12 P2 F10 90.37(12) . . ?
F11 P2 F10 89.87(13) . . ?
F8 P2 F7 89.27(12) . . ?
F12 P2 F7 90.53(12) . . ?
F11 P2 F7 89.83(13) . . ?
F10 P2 F7 179.06(12) . . ?
F8 P2 F9 90.00(13) . . ?
F12 P2 F9 179.34(12) . . ?
F11 P2 F9 89.37(13) . . ?
F10 P2 F9 90.30(11) . . ?
F7 P2 F9 88.81(11) . . ?
N1 C1 N2 110.8(3) . . ?
N1 C1 H1 124.6 . . ?
N2 C1 H1 124.6 . . ?
N1 C2 C7 106.7(2) . . ?
N1 C2 C3 131.9(3) . . ?
C7 C2 C3 121.4(3) . . ?
C4 C3 C2 116.6(3) . . ?
C4 C3 H3 121.7 . . ?
C2 C3 H3 121.7 . . ?
C3 C4 C5 122.1(3) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 116.5(3) . . ?
C5 C6 H6 121.8 . . ?
C7 C6 H6 121.8 . . ?
C6 C7 N2 131.8(3) . . ?
C6 C7 C2 121.8(3) . . ?
N2 C7 C2 106.4(3) . . ?
N2 C8 C9 111.0(2) . . ?
N2 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N2 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 112.0(2) . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N3 C10 C9 111.1(2) . . ?
N3 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
N3 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N4 C11 N3 110.8(3) . . ?
N4 C11 H11 124.6 . . ?
N3 C11 H11 124.6 . . ?
N3 C12 C17 106.2(3) . . ?
N3 C12 C13 132.6(3) . . ?
C17 C12 C13 121.2(3) . . ?
C14 C13 C12 116.1(3) . . ?
C14 C13 H13 122.0 . . ?
C12 C13 H13 122.0 . . ?
C13 C14 C15 122.5(3) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C16 C15 C14 122.1(3) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C17 115.5(3) . . ?
C15 C16 H16 122.2 . . ?
C17 C16 H16 122.2 . . ?
C16 C17 N4 130.9(3) . . ?
C16 C17 C12 122.6(3) . . ?
N4 C17 C12 106.6(3) . . ?
N4 C18 C19 110.6(3) . . ?
N4 C18 H18A 109.5 . . ?
C19 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
N5 C19 C18 110.0(2) . . ?
N5 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 . . ?
N5 C19 H19B 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
N5 C20 C21 110.0(2) . . ?
N5 C20 H20A 109.7 . . ?
C21 C20 H20A 109.7 . . ?
N5 C20 H20B 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
N1 C21 C20 111.1(2) 2_766 . ?
N1 C21 H21A 109.4 2_766 . ?
C20 C21 H21A 109.4 . . ?
N1 C21 H21B 109.4 2_766 . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
N8 C22 C23 178.8(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 C24 178.9(6) . . ?
N6 C26 C27 179.4(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C23 H23C F4 0.98 2.65 3.403(5) 134.2 2_656
C23 H23B F11 0.98 2.55 3.333(4) 136.4 2_766
C24 H24C F12 0.98 2.53 3.399(5) 147.4 .
C27 H27C N8 0.98 2.62 3.502(7) 149.3 .
C27 H27B F12 0.98 2.40 3.201(5) 138.6 1_556
C21 H21B F3 0.99 2.40 3.316(4) 152.8 1_655
C18 H18B F6 0.99 2.56 3.548(4) 173.5 2_655
C18 H18A F11 0.99 2.56 3.539(4) 169.6 .
C13 H13 F6 0.95 2.50 3.114(4) 122.5 .
C11 H11 F9 0.95 2.46 3.360(4) 158.2 .
C10 H10A N7 0.99 2.55 3.235(6) 126.4 2_766
C8 H8B F4 0.99 2.39 3.241(4) 143.9 2_656
C8 H8A F2 0.99 2.52 3.448(4) 157.0 .
C3 H3 F1 0.95 2.41 3.319(4) 160.3 2_666
C1 H1 F10 0.95 2.41 3.092(4) 128.9 2_766
C1 H1 F9 0.95 2.47 3.237(4) 137.3 2_766

_refine_diff_density_max         0.527
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.069

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_[H2L1][PF6]2
_database_code_depnum_ccdc_archive 'CCDC 1561219'
_audit_update_record             
;
2018-01-21 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H26 F12 N6 P2'
_chemical_formula_weight         700.46

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.2791(8)
_cell_length_b                   15.8555(10)
_cell_length_c                   13.7001(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.707(2)
_cell_angle_gamma                90
_cell_volume                     2883.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8595
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.26

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.258
_shelx_estimated_absorpt_T_min   0.927
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9266
_exptl_absorpt_correction_T_max  0.9502
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21719
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.466
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5465
_reflns_number_gt                4331
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0524P)²+4.3496P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5465
_refine_ls_number_parameters     479
_refine_ls_number_restraints     701
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1430
_refine_ls_wR_factor_gt          0.1347
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.33623(6) 0.59322(5) 0.04395(6) 0.0295(2) Uani 1 1 d . . . . .
P2 P 0.22870(6) 0.45070(6) 0.47537(6) 0.0341(2) Uani 1 1 d . . . . .
F1 F 0.43491(14) 0.63644(13) 0.08881(15) 0.0486(5) Uani 1 1 d . U . . .
F2 F 0.38773(19) 0.50319(13) 0.06071(18) 0.0624(6) Uani 1 1 d . U . . .
F3 F 0.3825(2) 0.59456(16) -0.06135(15) 0.0667(7) Uani 1 1 d . U . . .
F4 F 0.29266(19) 0.58935(18) 0.15078(18) 0.0742(8) Uani 1 1 d . U . . .
F5 F 0.2855(2) 0.68188(15) 0.0283(2) 0.0773(8) Uani 1 1 d . U . . .
F6 F 0.23830(18) 0.54836(17) 0.0005(2) 0.0813(9) Uani 1 1 d . U . . .
F7 F 0.3497(7) 0.4393(6) 0.4840(7) 0.0532(19) Uani 0.5 1 d . U P A 1
F8 F 0.2450(7) 0.5477(5) 0.5005(6) 0.055(2) Uani 0.5 1 d . U P A 1
F9 F 0.1120(7) 0.4613(5) 0.4824(7) 0.054(2) Uani 0.5 1 d . U P A 1
F10 F 0.2190(6) 0.3512(6) 0.4686(7) 0.061(2) Uani 0.5 1 d . U P A 1
F7' F 0.3317(8) 0.4074(6) 0.4657(8) 0.084(3) Uani 0.5 1 d . U P A 2
F8' F 0.2811(7) 0.5412(7) 0.4770(7) 0.085(3) Uani 0.5 1 d . U P A 2
F9' F 0.1221(8) 0.4983(6) 0.4705(8) 0.075(3) Uani 0.5 1 d . U P A 2
F10' F 0.1718(7) 0.3644(6) 0.4531(7) 0.080(3) Uani 0.5 1 d . U P A 2
F11 F 0.22965(16) 0.43849(14) 0.59098(14) 0.0519(6) Uani 1 1 d . U . . .
F12 F 0.22758(17) 0.46296(15) 0.35940(15) 0.0585(6) Uani 1 1 d . U . . .
N1 N 0.5827(3) 0.4007(2) 0.2763(3) 0.0290(10) Uani 0.701(7) 1 d D U P B 1
H1C H 0.5445 0.3936 0.2216 0.035 Uiso 0.701(7) 1 d R U P B 1
N1' N 0.5926(7) 0.4166(5) 0.3399(8) 0.032(2) Uani 0.299(7) 1 d D U P B 2
H1D H 0.5866 0.4158 0.4052 0.038 Uiso 0.299(7) 1 d R U P B 2
N2 N 0.7745(2) 0.31322(16) 0.23843(19) 0.0359(6) Uani 1 1 d . . . . .
N3 N 0.90634(18) 0.39190(15) 0.26671(18) 0.0286(6) Uani 1 1 d . . . . .
N4 N 0.86430(17) 0.55740(15) 0.19140(17) 0.0251(5) Uani 1 1 d . . . . .
N5 N 0.67531(17) 0.63763(14) 0.17436(16) 0.0240(5) Uani 1 1 d . . . . .
N6 N 0.56458(18) 0.58656(16) 0.27206(18) 0.0284(6) Uani 1 1 d . . . . .
C1 C 0.6123(5) 0.3156(4) 0.3092(5) 0.0333(15) Uani 0.701(7) 1 d . U P B 1
H1A H 0.6487 0.3192 0.3715 0.040 Uiso 0.701(7) 1 calc R U P B 1
H1B H 0.5526 0.2815 0.3180 0.040 Uiso 0.701(7) 1 calc R U P B 1
C1' C 0.6050(11) 0.3263(6) 0.3423(10) 0.028(3) Uani 0.299(7) 1 d D U P B 2
H1'1 H 0.5387 0.3008 0.3442 0.034 Uiso 0.299(7) 1 calc R U P B 2
H1'2 H 0.6407 0.3116 0.4027 0.034 Uiso 0.299(7) 1 calc R U P B 2
C2 C 0.6716(3) 0.2788(2) 0.2419(3) 0.0535(11) Uani 1 1 d . . . . .
H2A H 0.6393 0.2850 0.1779 0.064 Uiso 1 1 calc R U . B 1
H2B H 0.6761 0.2189 0.2560 0.064 Uiso 1 1 calc R U . B 1
C3 C 0.8086(2) 0.38395(19) 0.2790(2) 0.0304(7) Uani 1 1 d . . . . .
H3 H 0.7691 0.4226 0.3117 0.037 Uiso 1 1 calc R U . . .
C4 C 0.8549(3) 0.2735(2) 0.1939(2) 0.0394(8) Uani 1 1 d . . . . .
C5 C 0.8618(4) 0.1992(2) 0.1404(3) 0.0594(12) Uani 1 1 d . . . . .
H5 H 0.8056 0.1658 0.1263 0.071 Uiso 1 1 calc R U . . .
C6 C 0.9564(5) 0.1776(3) 0.1095(3) 0.0749(17) Uani 1 1 d . . . . .
H6 H 0.9640 0.1288 0.0726 0.090 Uiso 1 1 calc R U . . .
C7 C 1.0409(4) 0.2270(3) 0.1320(3) 0.0684(14) Uani 1 1 d . . . . .
H7 H 1.1037 0.2089 0.1122 0.082 Uiso 1 1 calc R U . . .
C8 C 1.0344(3) 0.3008(2) 0.1821(2) 0.0482(10) Uani 1 1 d . . . . .
H8 H 1.0906 0.3344 0.1952 0.058 Uiso 1 1 calc R U . . .
C9 C 0.9389(3) 0.3232(2) 0.2128(2) 0.0345(8) Uani 1 1 d . . . . .
C10 C 0.9665(2) 0.4661(2) 0.2936(2) 0.0327(7) Uani 1 1 d . . . . .
H10A H 1.0365 0.4497 0.3027 0.039 Uiso 1 1 calc R U . . .
H10B H 0.9437 0.4886 0.3549 0.039 Uiso 1 1 calc R U . . .
C11 C 0.9581(2) 0.53319(19) 0.2163(2) 0.0289(7) Uani 1 1 d . . . . .
C12 C 1.0427(2) 0.5688(2) 0.1765(3) 0.0442(9) Uani 1 1 d . . . . .
H12 H 1.1067 0.5488 0.1934 0.053 Uiso 1 1 calc R U . . .
C13 C 1.0302(3) 0.6344(3) 0.1113(3) 0.0549(11) Uani 1 1 d . . . . .
H13 H 1.0857 0.6597 0.0836 0.066 Uiso 1 1 calc R U . . .
C14 C 0.9342(3) 0.6618(2) 0.0879(3) 0.0454(9) Uani 1 1 d . . . . .
H14 H 0.9236 0.7072 0.0458 0.054 Uiso 1 1 calc R U . . .
C15 C 0.8534(2) 0.62026(18) 0.1283(2) 0.0281(7) Uani 1 1 d . . . . .
C16 C 0.7473(2) 0.64234(19) 0.0953(2) 0.0293(7) Uani 1 1 d . . . . .
H16A H 0.7466 0.6991 0.0687 0.035 Uiso 1 1 calc R U . . .
H16B H 0.7259 0.6041 0.0434 0.035 Uiso 1 1 calc R U . . .
C17 C 0.6183(2) 0.57188(18) 0.1944(2) 0.0280(7) Uani 1 1 d . . . . .
H17 H 0.6163 0.5220 0.1586 0.034 Uiso 1 1 calc R U . . .
C18 C 0.6591(2) 0.69954(18) 0.2437(2) 0.0250(6) Uani 1 1 d . . . . .
C19 C 0.6980(2) 0.7804(2) 0.2538(2) 0.0338(7) Uani 1 1 d . . . . .
H19 H 0.7451 0.8018 0.2113 0.041 Uiso 1 1 calc R U . . .
C20 C 0.6629(3) 0.8273(2) 0.3304(3) 0.0438(9) Uani 1 1 d . . . . .
H20 H 0.6871 0.8818 0.3401 0.053 Uiso 1 1 calc R U . . .
C21 C 0.5925(3) 0.7952(2) 0.3934(3) 0.0464(10) Uani 1 1 d . . . . .
H21 H 0.5709 0.8290 0.4441 0.056 Uiso 1 1 calc R U . . .
C22 C 0.5535(2) 0.7150(2) 0.3831(2) 0.0377(8) Uani 1 1 d . . . . .
H22 H 0.5066 0.6937 0.4258 0.045 Uiso 1 1 calc R U . . .
C24 C 0.5259(4) 0.4461(3) 0.3488(4) 0.0353(12) Uani 0.701(7) 1 d D U P B 1
H24A H 0.5695 0.4582 0.4051 0.042 Uiso 0.701(7) 1 calc R U P B 1
H24B H 0.4709 0.4111 0.3701 0.042 Uiso 0.701(7) 1 calc R U P B 1
C25 C 0.4841(12) 0.5278(9) 0.3073(13) 0.036(2) Uani 0.701(7) 1 d . U P B 1
H25A H 0.4377 0.5151 0.2533 0.044 Uiso 0.701(7) 1 calc R U P B 1
H25B H 0.4464 0.5563 0.3572 0.044 Uiso 0.701(7) 1 calc R U P B 1
C24' C 0.4998(7) 0.4474(7) 0.2945(9) 0.034(2) Uani 0.299(7) 1 d D U P B 2
H24C H 0.4431 0.4170 0.3203 0.041 Uiso 0.299(7) 1 calc R U P B 2
H24D H 0.5006 0.4377 0.2246 0.041 Uiso 0.299(7) 1 calc R U P B 2
C25' C 0.488(3) 0.539(2) 0.314(3) 0.038(4) Uani 0.299(7) 1 d . U P B 2
H25C H 0.4234 0.5582 0.2881 0.046 Uiso 0.299(7) 1 calc R U P B 2
H25D H 0.4899 0.5488 0.3841 0.046 Uiso 0.299(7) 1 calc R U P B 2
C23 C 0.5882(2) 0.66756(19) 0.3057(2) 0.0277(7) 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
P1 F5 1.571(2) . ?
P1 F6 1.583(2) . ?
P1 F3 1.585(2) . ?
P1 F1 1.586(2) . ?
P1 F4 1.591(2) . ?
P1 F2 1.596(2) . ?
P2 F7' 1.540(10) . ?
P2 F9 1.565(9) . ?
P2 F10 1.585(9) . ?
P2 F10' 1.588(10) . ?
P2 F8 1.590(9) . ?
P2 F8' 1.594(10) . ?
P2 F11 1.595(2) . ?
P2 F12 1.600(2) . ?
P2 F9' 1.605(10) . ?
P2 F7 1.617(10) . ?
N1 C24 1.455(6) . ?
N1 C1 1.473(7) . ?
N1 H1C 0.9000 . ?
N1' C1' 1.442(9) . ?
N1' C24' 1.448(9) . ?
N1' H1D 0.9000 . ?
N2 C3 1.326(4) . ?
N2 C4 1.395(4) . ?
N2 C2 1.473(4) . ?
N3 C3 1.320(4) . ?
N3 C9 1.391(4) . ?
N3 C10 1.463(4) . ?
N4 C15 1.324(4) . ?
N4 C11 1.338(4) . ?
N5 C17 1.322(4) . ?
N5 C18 1.387(4) . ?
N5 C16 1.468(4) . ?
N6 C17 1.319(4) . ?
N6 C23 1.397(4) . ?
N6 C25' 1.40(4) . ?
N6 C25 1.508(16) . ?
C1 C2 1.362(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1' C2 1.820(14) . ?
C1' H1'1 0.9700 . ?
C1' H1'2 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3 0.9300 . ?
C4 C9 1.384(5) . ?
C4 C5 1.392(5) . ?
C5 C6 1.381(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.359(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.395(5) . ?
C8 H8 0.9300 . ?
C10 C11 1.503(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.383(4) . ?
C12 C13 1.378(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.509(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17 0.9300 . ?
C18 C23 1.384(4) . ?
C18 C19 1.388(4) . ?
C19 C20 1.378(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.389(4) . ?
C22 H22 0.9300 . ?
C24 C25 1.514(17) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C24' C25' 1.49(4) . ?
C24' H24C 0.9700 . ?
C24' H24D 0.9700 . ?
C25' H25C 0.9700 . ?
C25' H25D 0.9700 . ?

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
F5 P1 F6 90.37(15) . . ?
F5 P1 F3 92.32(15) . . ?
F6 P1 F3 90.04(15) . . ?
F5 P1 F1 90.71(12) . . ?
F6 P1 F1 178.78(16) . . ?
F3 P1 F1 90.48(13) . . ?
F5 P1 F4 89.63(16) . . ?
F6 P1 F4 90.64(15) . . ?
F3 P1 F4 177.93(16) . . ?
F1 P1 F4 88.80(13) . . ?
F5 P1 F2 179.56(15) . . ?
F6 P1 F2 89.76(15) . . ?
F3 P1 F2 88.09(13) . . ?
F1 P1 F2 89.15(13) . . ?
F4 P1 F2 89.96(14) . . ?
F9 P2 F10 91.8(4) . . ?
F7' P2 F10' 91.0(5) . . ?
F9 P2 F8 90.7(4) . . ?
F10 P2 F8 170.4(4) . . ?
F7' P2 F8' 90.8(5) . . ?
F10' P2 F8' 169.4(5) . . ?
F7' P2 F11 92.9(4) . . ?
F9 P2 F11 86.0(3) . . ?
F10 P2 F11 86.3(3) . . ?
F10' P2 F11 94.3(3) . . ?
F8 P2 F11 84.6(3) . . ?
F8' P2 F11 96.0(4) . . ?
F7' P2 F12 87.2(4) . . ?
F9 P2 F12 93.9(3) . . ?
F10 P2 F12 93.7(3) . . ?
F10' P2 F12 85.6(3) . . ?
F8 P2 F12 95.4(3) . . ?
F8' P2 F12 84.0(4) . . ?
F11 P2 F12 179.92(15) . . ?
F7' P2 F9' 172.5(5) . . ?
F10' P2 F9' 89.0(5) . . ?
F8' P2 F9' 87.8(5) . . ?
F11 P2 F9' 94.6(4) . . ?
F12 P2 F9' 85.4(4) . . ?
F9 P2 F7 172.3(5) . . ?
F10 P2 F7 88.4(4) . . ?
F8 P2 F7 87.9(4) . . ?
F11 P2 F7 86.3(4) . . ?
F12 P2 F7 93.8(4) . . ?
C24 N1 C1 112.5(4) . . ?
C24 N1 H1C 109.9 . . ?
C1 N1 H1C 106.2 . . ?
C1' N1' C24' 116.1(10) . . ?
C1' N1' H1D 88.7 . . ?
C24' N1' H1D 109.4 . . ?
C3 N2 C4 108.0(3) . . ?
C3 N2 C2 127.3(3) . . ?
C4 N2 C2 124.7(3) . . ?
C3 N3 C9 108.4(3) . . ?
C3 N3 C10 125.2(3) . . ?
C9 N3 C10 125.9(3) . . ?
C15 N4 C11 117.7(3) . . ?
C17 N5 C18 108.3(2) . . ?
C17 N5 C16 125.7(2) . . ?
C18 N5 C16 126.0(2) . . ?
C17 N6 C23 107.9(2) . . ?
C17 N6 C25' 130.8(16) . . ?
C23 N6 C25' 121.0(16) . . ?
C17 N6 C25 123.7(6) . . ?
C23 N6 C25 128.0(6) . . ?
C2 C1 N1 109.9(4) . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
N1 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N1' C1' C2 116.9(9) . . ?
N1' C1' H1'1 108.1 . . ?
C2 C1' H1'1 108.1 . . ?
N1' C1' H1'2 108.1 . . ?
C2 C1' H1'2 108.1 . . ?
H1'1 C1' H1'2 107.3 . . ?
C1 C2 N2 114.8(4) . . ?
N2 C2 C1' 110.1(5) . . ?
C1 C2 H2A 108.6 . . ?
N2 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
N2 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
N3 C3 N2 110.6(3) . . ?
N3 C3 H3 124.7 . . ?
N2 C3 H3 124.7 . . ?
C9 C4 C5 121.0(4) . . ?
C9 C4 N2 106.5(3) . . ?
C5 C4 N2 132.5(4) . . ?
C6 C5 C4 116.5(4) . . ?
C6 C5 H5 121.8 . . ?
C4 C5 H5 121.8 . . ?
C5 C6 C7 121.7(4) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C6 122.2(4) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C7 C8 C9 116.3(4) . . ?
C7 C8 H8 121.8 . . ?
C9 C8 H8 121.8 . . ?
C4 C9 N3 106.5(3) . . ?
C4 C9 C8 122.2(3) . . ?
N3 C9 C8 131.3(3) . . ?
N3 C10 C11 111.3(2) . . ?
N3 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
N3 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N4 C11 C12 122.9(3) . . ?
N4 C11 C10 115.6(3) . . ?
C12 C11 C10 121.5(3) . . ?
C13 C12 C11 118.7(3) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 118.6(3) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
N4 C15 C14 123.2(3) . . ?
N4 C15 C16 117.0(3) . . ?
C14 C15 C16 119.7(3) . . ?
N5 C16 C15 112.9(2) . . ?
N5 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
N5 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N6 C17 N5 110.8(3) . . ?
N6 C17 H17 124.6 . . ?
N5 C17 H17 124.6 . . ?
C23 C18 N5 106.5(3) . . ?
C23 C18 C19 122.4(3) . . ?
N5 C18 C19 131.1(3) . . ?
C20 C19 C18 116.1(3) . . ?
C20 C19 H19 121.9 . . ?
C18 C19 H19 121.9 . . ?
C19 C20 C21 121.7(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C22 C21 C20 122.2(3) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C21 C22 C23 116.4(3) . . ?
C21 C22 H22 121.8 . . ?
C23 C22 H22 121.8 . . ?
N1 C24 C25 111.1(7) . . ?
N1 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
N1 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
N6 C25 C24 113.1(11) . . ?
N6 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
N6 C25 H25B 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
N1' C24' C25' 110.1(19) . . ?
N1' C24' H24C 109.6 . . ?
C25' C24' H24C 109.6 . . ?
N1' C24' H24D 109.6 . . ?
C25' C24' H24D 109.6 . . ?
H24C C24' H24D 108.2 . . ?
N6 C25' C24' 112(3) . . ?
N6 C25' H25C 109.3 . . ?
C24' C25' H25C 109.3 . . ?
N6 C25' H25D 109.3 . . ?
C24' C25' H25D 109.3 . . ?
H25C C25' H25D 107.9 . . ?
C18 C23 C22 121.2(3) . . ?
C18 C23 N6 106.5(2) . . ?
C22 C23 N6 132.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C24 N1 C1 C2 -175.3(5) . . . . ?
C24' N1' C1' C2 93.0(13) . . . . ?
N1 C1 C2 N2 72.7(5) . . . . ?
C3 N2 C2 C1 -13.4(5) . . . . ?
C4 N2 C2 C1 163.7(4) . . . . ?
C3 N2 C2 C1' -18.9(6) . . . . ?
C4 N2 C2 C1' 158.2(5) . . . . ?
N1' C1' C2 N2 60.1(11) . . . . ?
C9 N3 C3 N2 1.4(3) . . . . ?
C10 N3 C3 N2 173.6(3) . . . . ?
C4 N2 C3 N3 -1.9(3) . . . . ?
C2 N2 C3 N3 175.6(3) . . . . ?
C3 N2 C4 C9 1.7(3) . . . . ?
C2 N2 C4 C9 -175.9(3) . . . . ?
C3 N2 C4 C5 -179.0(3) . . . . ?
C2 N2 C4 C5 3.4(5) . . . . ?
C9 C4 C5 C6 1.2(5) . . . . ?
N2 C4 C5 C6 -178.0(3) . . . . ?
C4 C5 C6 C7 1.0(6) . . . . ?
C5 C6 C7 C8 -2.8(6) . . . . ?
C6 C7 C8 C9 2.1(5) . . . . ?
C5 C4 C9 N3 179.7(3) . . . . ?
N2 C4 C9 N3 -0.9(3) . . . . ?
C5 C4 C9 C8 -1.8(5) . . . . ?
N2 C4 C9 C8 177.5(3) . . . . ?
C3 N3 C9 C4 -0.2(3) . . . . ?
C10 N3 C9 C4 -172.4(3) . . . . ?
C3 N3 C9 C8 -178.5(3) . . . . ?
C10 N3 C9 C8 9.3(5) . . . . ?
C7 C8 C9 C4 0.2(5) . . . . ?
C7 C8 C9 N3 178.1(3) . . . . ?
C3 N3 C10 C11 -82.1(4) . . . . ?
C9 N3 C10 C11 88.8(3) . . . . ?
C15 N4 C11 C12 -2.4(4) . . . . ?
C15 N4 C11 C10 175.6(2) . . . . ?
N3 C10 C11 N4 54.5(3) . . . . ?
N3 C10 C11 C12 -127.4(3) . . . . ?
N4 C11 C12 C13 2.7(5) . . . . ?
C10 C11 C12 C13 -175.2(3) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C12 C13 C14 C15 -2.2(6) . . . . ?
C11 N4 C15 C14 -0.3(4) . . . . ?
C11 N4 C15 C16 175.5(2) . . . . ?
C13 C14 C15 N4 2.6(5) . . . . ?
C13 C14 C15 C16 -173.1(3) . . . . ?
C17 N5 C16 C15 -94.9(3) . . . . ?
C18 N5 C16 C15 81.7(3) . . . . ?
N4 C15 C16 N5 39.2(4) . . . . ?
C14 C15 C16 N5 -144.8(3) . . . . ?
C23 N6 C17 N5 -0.2(3) . . . . ?
C25' N6 C17 N5 173(2) . . . . ?
C25 N6 C17 N5 173.2(8) . . . . ?
C18 N5 C17 N6 0.6(3) . . . . ?
C16 N5 C17 N6 177.7(2) . . . . ?
C17 N5 C18 C23 -0.7(3) . . . . ?
C16 N5 C18 C23 -177.8(2) . . . . ?
C17 N5 C18 C19 -178.1(3) . . . . ?
C16 N5 C18 C19 4.8(5) . . . . ?
C23 C18 C19 C20 0.8(4) . . . . ?
N5 C18 C19 C20 177.8(3) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
C20 C21 C22 C23 -0.3(5) . . . . ?
C1 N1 C24 C25 -171.8(7) . . . . ?
C17 N6 C25 C24 69.5(13) . . . . ?
C23 N6 C25 C24 -118.5(8) . . . . ?
N1 C24 C25 N6 -59.0(12) . . . . ?
C1' N1' C24' C25' 169(2) . . . . ?
C17 N6 C25' C24' 28(4) . . . . ?
C23 N6 C25' C24' -159.2(17) . . . . ?
N1' C24' C25' N6 64(3) . . . . ?
N5 C18 C23 C22 -178.9(2) . . . . ?
C19 C18 C23 C22 -1.2(4) . . . . ?
N5 C18 C23 N6 0.6(3) . . . . ?
C19 C18 C23 N6 178.2(3) . . . . ?
C21 C22 C23 C18 0.9(4) . . . . ?
C21 C22 C23 N6 -178.3(3) . . . . ?
C17 N6 C23 C18 -0.2(3) . . . . ?
C25' N6 C23 C18 -175(2) . . . . ?
C25 N6 C23 C18 -173.3(9) . . . . ?
C17 N6 C23 C22 179.1(3) . . . . ?
C25' N6 C23 C22 5(2) . . . . ?
C25 N6 C23 C22 6.0(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C25' H25C F4 0.97 2.57 3.47(4) 154.4 .
C24' H24C F7' 0.97 2.52 3.346(16) 142.9 .
C25 H25A F4 0.97 2.63 3.419(18) 138.8 .
C24 H24B F7 0.97 2.32 3.030(11) 129.5 .
C24 H24A F7 0.97 2.45 3.325(9) 149.9 3_666
C17 H17 F3 0.93 2.28 3.207(4) 175.5 3_665
C16 H16B F6 0.97 2.54 3.304(4) 135.7 3_665
C16 H16A F10 0.97 2.51 3.458(10) 165.3 2_655
C12 H12 F4 0.93 2.63 3.365(4) 135.9 1_655
C10 H10B F9' 0.97 2.58 3.518(11) 163.0 3_666
C10 H10B F9 0.97 2.50 3.468(11) 176.7 3_666
C10 H10A F12 0.97 2.64 3.557(4) 157.8 1_655
C10 H10A F9 0.97 2.64 3.183(9) 116.0 1_655
C5 H5 F8 0.93 2.63 3.367(9) 137.0 2_645
C3 H3 N1' 0.93 2.39 3.055(10) 128.4 .
C3 H3 N1 0.93 2.53 3.010(5) 112.3 .
C3 H3 F11 0.93 2.57 3.378(4) 144.9 3_666
C3 H3 F8 0.93 2.63 3.307(9) 130.3 3_666
C2 H2B F4 0.97 2.45 3.371(5) 158.9 2_645
C2 H2A F3 0.97 2.50 3.251(4) 134.0 3_665
C1' H1'2 F5 0.97 2.45 3.216(12) 135.1 2_645
C1 H1B F1 0.97 2.63 3.235(6) 120.4 2_645
N1' H1D F8' 0.90 2.45 3.050(14) 124.7 3_666
N1 H1C F3 0.90 2.43 2.995(5) 120.8 3_665

_refine_diff_density_max         0.630
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.059

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1562650'
_audit_update_record             
;
2018-01-29 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H46 Au2 F12 N10 P2'
_chemical_formula_weight         1374.76

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   16.3158(9)
_cell_length_b                   21.8651(12)
_cell_length_c                   15.6970(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.662(2)
_cell_angle_gamma                90
_cell_volume                     5335.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8837
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      24.73

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_F_000             2656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    5.633
_shelx_estimated_absorpt_T_min   0.333
_shelx_estimated_absorpt_T_max   0.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.254
_exptl_absorpt_correction_T_max  0.363
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43365
_diffrn_reflns_av_unetI/netI     0.0942
_diffrn_reflns_av_R_equivalents  0.0942
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.277
_diffrn_reflns_theta_max         26.427
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10937
_reflns_number_gt                6795
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.3851P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10937
_refine_ls_number_parameters     674
_refine_ls_number_restraints     251
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.1957
_refine_ls_wR_factor_gt          0.1741
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.38510(3) 0.23775(2) 0.50279(3) 0.04329(16) Uani 1 1 d . . . . .
Au2 Au 0.45412(3) 0.22660(2) 0.33104(3) 0.04767(17) Uani 1 1 d . . . . .
P1 P 0.8981(4) 0.4190(2) 0.2928(5) 0.124(2) Uani 1 1 d . . . . .
P2 P 0.4305(3) 0.48488(13) 0.1749(2) 0.0592(9) Uani 1 1 d . . . . .
F1 F 0.8955(10) 0.3594(6) 0.3443(13) 0.218(7) Uani 1 1 d . . . . .
F2 F 0.7983(9) 0.4292(6) 0.2812(17) 0.274(12) Uani 1 1 d . . . . .
F3 F 0.8771(15) 0.3807(10) 0.2152(10) 0.269(11) Uani 1 1 d . . . . .
F4 F 0.9172(14) 0.4511(11) 0.3805(16) 0.311(12) Uani 1 1 d . . . . .
F5 F 0.9924(9) 0.4071(5) 0.3077(13) 0.199(7) Uani 1 1 d . . . . .
F6 F 0.9014(11) 0.4784(6) 0.2533(13) 0.218(8) Uani 1 1 d . . . . .
F7 F 0.4105(8) 0.4863(5) 0.2661(7) 0.132(4) Uani 1 1 d . . . . .
F8 F 0.4055(6) 0.4157(3) 0.1596(7) 0.113(4) Uani 1 1 d . . . . .
F9 F 0.3360(6) 0.5061(4) 0.1295(8) 0.124(4) Uani 1 1 d . . . . .
F10 F 0.4516(7) 0.4845(4) 0.0853(5) 0.112(3) Uani 1 1 d . . . . .
F11 F 0.4574(6) 0.5539(3) 0.1889(6) 0.100(3) Uani 1 1 d . . . . .
F12 F 0.5274(5) 0.4660(3) 0.2249(5) 0.082(2) Uani 1 1 d . . . . .
N1 N 0.5653(6) 0.2164(4) 0.6240(6) 0.044(2) Uani 1 1 d . . . . .
N2 N 0.5283(6) 0.3118(4) 0.6283(6) 0.046(2) Uani 1 1 d . . . . .
N3 N 0.5113(9) 0.3858(6) 0.4694(9) 0.099(3) Uani 1 1 d D U . . .
H3A H 0.5174 0.3456 0.4779 0.119 Uiso 1 1 d R U . . .
N4 N 0.6159(6) 0.3009(4) 0.4085(6) 0.044(2) Uani 1 1 d . . . . .
N5 N 0.6324(6) 0.2072(4) 0.4598(6) 0.043(2) Uani 1 1 d . . . . .
N6 N 0.2298(8) 0.1612(5) 0.4168(8) 0.077(3) Uani 1 1 d D U . . .
N7 N 0.2004(7) 0.2559(4) 0.3913(8) 0.062(3) Uani 1 1 d D U . . .
N9 N 0.2796(8) 0.2451(4) 0.1987(8) 0.070(3) Uani 1 1 d D U . . .
N10 N 0.2999(7) 0.1496(4) 0.2291(7) 0.062(3) Uani 1 1 d D U . . .
C1 C 0.5008(8) 0.2562(5) 0.5880(8) 0.044(3) Uani 1 1 d . . . . .
C2 C 0.6346(7) 0.2447(5) 0.6868(7) 0.042(3) Uani 1 1 d . . . . .
C3 C 0.7113(8) 0.2217(6) 0.7421(7) 0.050(3) Uani 1 1 d . . . . .
H3 H 0.7274 0.1800 0.7413 0.060 Uiso 1 1 calc R U . . .
C4 C 0.7631(8) 0.2650(7) 0.7994(9) 0.066(4) Uani 1 1 d . . . . .
H4 H 0.8165 0.2520 0.8393 0.079 Uiso 1 1 calc R U . . .
C5 C 0.7406(8) 0.3251(7) 0.8008(9) 0.065(4) Uani 1 1 d . . . . .
H5 H 0.7790 0.3517 0.8420 0.078 Uiso 1 1 calc R U . . .
C6 C 0.6647(8) 0.3493(6) 0.7450(8) 0.063(4) Uani 1 1 d . . . . .
H6 H 0.6499 0.3913 0.7450 0.075 Uiso 1 1 calc R U . . .
C7 C 0.6112(7) 0.3056(5) 0.6880(7) 0.041(3) Uani 1 1 d . . . . .
C8 C 0.4790(9) 0.3665(5) 0.6070(9) 0.064(3) Uani 1 1 d . U . . .
H8A H 0.4729 0.3843 0.6628 0.077 Uiso 1 1 calc R U . . .
H8B H 0.4207 0.3563 0.5677 0.077 Uiso 1 1 calc R U . . .
C9 C 0.5199(10) 0.4157(6) 0.5593(10) 0.079(3) Uani 1 1 d . U . . .
H9A H 0.4878 0.4548 0.5518 0.094 Uiso 1 1 calc R U . . .
H9B H 0.5809 0.4233 0.5931 0.094 Uiso 1 1 calc R U . . .
C10 C 0.5723(11) 0.4035(7) 0.4287(11) 0.100(4) Uani 1 1 d D U . . .
H10A H 0.6286 0.4096 0.4747 0.121 Uiso 1 1 calc R U . . .
H10B H 0.5549 0.4428 0.3969 0.121 Uiso 1 1 calc R U . . .
C11 C 0.5801(10) 0.3559(6) 0.3646(9) 0.076(4) Uani 1 1 d D U . . .
H11A H 0.5224 0.3472 0.3225 0.091 Uiso 1 1 calc R U . . .
H11B H 0.6169 0.3713 0.3295 0.091 Uiso 1 1 calc R U . . .
C12 C 0.5759(7) 0.2467(5) 0.4061(7) 0.034(2) Uani 1 1 d . . . . .
C13 C 0.7013(8) 0.2958(6) 0.4646(8) 0.053(3) Uani 1 1 d . . . . .
C14 C 0.7686(9) 0.3378(6) 0.4847(9) 0.070(4) Uani 1 1 d . . . . .
H14 H 0.7612 0.3793 0.4664 0.083 Uiso 1 1 calc R U . . .
C15 C 0.8478(10) 0.3136(8) 0.5342(11) 0.084(5) Uani 1 1 d . . . . .
H15 H 0.8976 0.3386 0.5457 0.100 Uiso 1 1 calc R U . . .
C16 C 0.8564(9) 0.2549(8) 0.5669(11) 0.077(4) Uani 1 1 d . . . . .
H16 H 0.9111 0.2422 0.6046 0.092 Uiso 1 1 calc R U . . .
C17 C 0.7883(9) 0.2132(7) 0.5470(9) 0.065(4) Uani 1 1 d . . . . .
H17 H 0.7955 0.1721 0.5678 0.078 Uiso 1 1 calc R U . . .
C18 C 0.7109(8) 0.2354(6) 0.4958(8) 0.051(3) Uani 1 1 d . . . . .
C19 C 0.6189(8) 0.1421(5) 0.4693(8) 0.058(3) Uani 1 1 d . . . . .
H19A H 0.6621 0.1189 0.4497 0.070 Uiso 1 1 calc R U . . .
H19B H 0.5612 0.1307 0.4296 0.070 Uiso 1 1 calc R U . . .
C20 C 0.6259(9) 0.1239(5) 0.5667(8) 0.067(4) Uani 1 1 d . . . . .
H20A H 0.6225 0.0787 0.5690 0.080 Uiso 1 1 calc R U . . .
H20B H 0.6838 0.1358 0.6052 0.080 Uiso 1 1 calc R U . . .
C21 C 0.5609(8) 0.1499(5) 0.6074(9) 0.056(3) Uani 1 1 d . . . . .
H21A H 0.5027 0.1400 0.5675 0.067 Uiso 1 1 calc R U . . .
H21B H 0.5678 0.1288 0.6650 0.067 Uiso 1 1 calc R U . . .
C22 C 0.2639(7) 0.2173(5) 0.4285(7) 0.042(3) Uani 1 1 d . . . . .
C23 C 0.1430(4) 0.1646(4) 0.3699(6) 0.073(3) Uani 1 1 d G U . . .
C24 C 0.0781(6) 0.1213(3) 0.3418(7) 0.101(4) Uani 1 1 d G U . . .
H24 H 0.0911 0.0790 0.3518 0.121 Uiso 1 1 calc R U . . .
C25 C -0.0059(5) 0.1397(5) 0.2992(7) 0.102(4) Uani 1 1 d G U . . .
H25 H -0.0503 0.1100 0.2801 0.123 Uiso 1 1 calc R U . . .
C26 C -0.0250(4) 0.2015(5) 0.2846(7) 0.090(4) Uani 1 1 d G U . . .
H26 H -0.0824 0.2141 0.2555 0.108 Uiso 1 1 calc R U . . .
C27 C 0.0399(6) 0.2449(4) 0.3126(7) 0.087(4) Uani 1 1 d G U . . .
H27 H 0.0269 0.2871 0.3026 0.104 Uiso 1 1 calc R U . . .
C28 C 0.1239(5) 0.2264(4) 0.3552(6) 0.061(3) Uani 1 1 d G U . . .
C33 C 0.3361(8) 0.2065(6) 0.2459(7) 0.048(3) Uani 1 1 d . . . . .
C34 C 0.2079(8) 0.2154(7) 0.1430(9) 0.065(3) Uani 1 1 d D U . . .
C35 C 0.1327(8) 0.2377(7) 0.0829(10) 0.086(4) Uani 1 1 d D U . . .
H35 H 0.1214 0.2801 0.0728 0.103 Uiso 1 1 calc R U . . .
C36 C 0.0753(10) 0.1928(7) 0.0387(10) 0.093(4) Uani 1 1 d D U . . .
H36 H 0.0270 0.2045 -0.0098 0.111 Uiso 1 1 calc R U . . .
C37 C 0.0853(9) 0.1317(7) 0.0622(10) 0.098(4) Uani 1 1 d D U . . .
H37 H 0.0411 0.1035 0.0342 0.118 Uiso 1 1 calc R U . . .
C38 C 0.1587(8) 0.1110(7) 0.1257(10) 0.091(4) Uani 1 1 d D U . . .
H38 H 0.1668 0.0689 0.1405 0.109 Uiso 1 1 calc R U . . .
C39 C 0.2200(9) 0.1542(7) 0.1672(10) 0.075(3) Uani 1 1 d D U . . .
N8 N 0.1884(13) 0.3322(10) 0.2418(14) 0.096(5) Uani 0.600(10) 1 d D U P A 1
H8 H 0.1499 0.3135 0.1977 0.115 Uiso 0.600(10) 1 calc R U P A 1
C29 C 0.2038(17) 0.3222(5) 0.4100(13) 0.069(4) Uani 0.600(10) 1 d D U P A 1
H29A H 0.1649 0.3323 0.4457 0.083 Uiso 0.600(10) 1 calc R U P A 1
H29B H 0.2630 0.3341 0.4450 0.083 Uiso 0.600(10) 1 calc R U P A 1
C30 C 0.1773(18) 0.3561(10) 0.3246(12) 0.087(5) Uani 0.600(10) 1 d D U P A 1
H30A H 0.1152 0.3652 0.3118 0.105 Uiso 0.600(10) 1 calc R U P A 1
H30B H 0.2075 0.3959 0.3360 0.105 Uiso 0.600(10) 1 calc R U P A 1
C31 C 0.2783(14) 0.3463(11) 0.2491(17) 0.087(5) Uani 0.600(10) 1 d D U P A 1
H31A H 0.3160 0.3369 0.3101 0.105 Uiso 0.600(10) 1 calc R U P A 1
H31B H 0.2843 0.3903 0.2372 0.105 Uiso 0.600(10) 1 calc R U P A 1
C32 C 0.3037(16) 0.3087(6) 0.1826(15) 0.071(4) Uani 0.600(10) 1 d D U P A 1
H32A H 0.3663 0.3118 0.1918 0.086 Uiso 0.600(10) 1 calc R U P A 1
H32B H 0.2725 0.3219 0.1210 0.086 Uiso 0.600(10) 1 calc R U P A 1
C40 C 0.3352(15) 0.0954(8) 0.2845(14) 0.067(4) Uani 0.600(10) 1 d D U P A 1
H40A H 0.3941 0.1060 0.3219 0.080 Uiso 0.600(10) 1 calc R U P A 1
H40B H 0.3408 0.0625 0.2434 0.080 Uiso 0.600(10) 1 calc R U P A 1
C41 C 0.2881(17) 0.0681(9) 0.3471(15) 0.070(5) Uani 0.600(10) 1 d D U P A 1
H41A H 0.2292 0.0582 0.3087 0.084 Uiso 0.600(10) 1 calc R U P A 1
H41B H 0.3165 0.0284 0.3678 0.084 Uiso 0.600(10) 1 calc R U P A 1
C42 C 0.2772(17) 0.0990(8) 0.4296(16) 0.081(5) Uani 0.600(10) 1 d D U P A 1
H42A H 0.3352 0.1051 0.4726 0.097 Uiso 0.600(10) 1 calc R U P A 1
H42B H 0.2460 0.0705 0.4576 0.097 Uiso 0.600(10) 1 calc R U P A 1
N8' N 0.3311(18) 0.0753(15) 0.3870(17) 0.082(6) Uani 0.400(10) 1 d D U P A 2
H8'1 H 0.3374 0.1158 0.3882 0.098 Uiso 0.400(10) 1 d R U P A 2
C29' C 0.251(2) 0.1165(10) 0.4851(14) 0.078(5) Uani 0.400(10) 1 d D U P A 2
H29C H 0.3032 0.1271 0.5349 0.094 Uiso 0.400(10) 1 calc R U P A 2
H29D H 0.2028 0.1064 0.5083 0.094 Uiso 0.400(10) 1 calc R U P A 2
C30' C 0.266(2) 0.0717(12) 0.428(3) 0.087(6) Uani 0.400(10) 1 d D U P A 2
H30C H 0.2117 0.0664 0.3797 0.105 Uiso 0.400(10) 1 calc R U P A 2
H30D H 0.2764 0.0331 0.4628 0.105 Uiso 0.400(10) 1 calc R U P A 2
C31' C 0.304(2) 0.0577(15) 0.2970(18) 0.079(6) Uani 0.400(10) 1 d D U P A 2
H31C H 0.2401 0.0608 0.2752 0.095 Uiso 0.400(10) 1 calc R U P A 2
H31D H 0.3187 0.0141 0.2935 0.095 Uiso 0.400(10) 1 calc R U P A 2
C32' C 0.337(2) 0.0913(9) 0.238(2) 0.069(5) Uani 0.400(10) 1 d D U P A 2
H32C H 0.4006 0.0944 0.2633 0.083 Uiso 0.400(10) 1 calc R U P A 2
H32D H 0.3232 0.0707 0.1796 0.083 Uiso 0.400(10) 1 calc R U P A 2
C40' C 0.225(2) 0.3195(9) 0.370(2) 0.066(5) Uani 0.400(10) 1 d D U P A 2
H40C H 0.1867 0.3479 0.3891 0.079 Uiso 0.400(10) 1 calc R U P A 2
H40D H 0.2837 0.3268 0.4103 0.079 Uiso 0.400(10) 1 calc R U P A 2
C41' C 0.225(2) 0.3407(15) 0.282(2) 0.067(6) Uani 0.400(10) 1 d D U P A 2
H41C H 0.2467 0.3833 0.2905 0.081 Uiso 0.400(10) 1 calc R U P A 2
H41D H 0.1644 0.3428 0.2451 0.081 Uiso 0.400(10) 1 calc R U P A 2
C42' C 0.273(2) 0.3097(10) 0.227(2) 0.072(5) Uani 0.400(10) 1 d D U P A 2
H42C H 0.3331 0.3219 0.2553 0.086 Uiso 0.400(10) 1 calc R U P A 2
H42D H 0.2540 0.3323 0.1695 0.086 Uiso 0.400(10) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.995(12) . ?
Au1 C22 2.017(11) . ?
Au1 Au2 3.2308(7) . ?
Au2 C12 2.027(11) . ?
Au2 C33 2.032(12) . ?
P1 F3 1.431(14) . ?
P1 F6 1.446(12) . ?
P1 F4 1.491(19) . ?
P1 F5 1.508(13) . ?
P1 F1 1.541(14) . ?
P1 F2 1.597(16) . ?
P2 F10 1.545(8) . ?
P2 F9 1.560(10) . ?
P2 F7 1.562(9) . ?
P2 F8 1.565(7) . ?
P2 F11 1.568(7) . ?
P2 F12 1.593(9) . ?
N1 C1 1.350(15) . ?
N1 C2 1.398(14) . ?
N1 C21 1.477(13) . ?
N2 C1 1.381(14) . ?
N2 C7 1.399(14) . ?
N2 C8 1.424(14) . ?
N3 C10 1.391(14) . ?
N3 C9 1.522(18) . ?
N3 H3A 0.8900 . ?
N4 C12 1.347(13) . ?
N4 C13 1.409(15) . ?
N4 C11 1.419(15) . ?
N5 C12 1.355(13) . ?
N5 C18 1.378(15) . ?
N5 C19 1.455(14) . ?
N6 C22 1.336(15) . ?
N6 C23 1.386(13) . ?
N6 C29' 1.415(10) . ?
N6 C42 1.548(16) . ?
N7 C22 1.326(15) . ?
N7 C28 1.365(12) . ?
N7 C29 1.478(9) . ?
N7 C40' 1.514(18) . ?
N9 C33 1.302(15) . ?
N9 C34 1.390(17) . ?
N9 C32 1.487(9) . ?
N9 C42' 1.495(18) . ?
N10 C33 1.367(15) . ?
N10 C39 1.372(16) . ?
N10 C32' 1.403(10) . ?
N10 C40 1.480(16) . ?
C2 C3 1.383(16) . ?
C2 C7 1.386(15) . ?
C3 C4 1.400(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.415(15) . ?
C6 H6 0.9500 . ?
C8 C9 1.570(18) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.481(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C14 1.393(16) . ?
C13 C18 1.401(17) . ?
C14 C15 1.39(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.37(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.364(18) . ?
C17 H17 0.9500 . ?
C19 C20 1.550(16) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.506(18) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C34 C39 1.389(19) . ?
C34 C35 1.390(9) . ?
C35 C36 1.388(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(9) . ?
C38 H38 0.9500 . ?
N8 C30 1.463(9) . ?
N8 C31 1.471(9) . ?
N8 H8 0.8800 . ?
C29 C30 1.477(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.482(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C40 C41 1.540(17) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.518(18) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
N8' C30' 1.398(10) . ?
N8' C31' 1.400(10) . ?
N8' H8'1 0.8900 . ?
C29' C30' 1.397(10) . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?
C31' C32' 1.411(10) . ?
C31' H31C 0.9900 . ?
C31' H31D 0.9900 . ?
C32' H32C 0.9900 . ?
C32' H32D 0.9900 . ?
C40' C41' 1.451(19) . ?
C40' H40C 0.9900 . ?
C40' H40D 0.9900 . ?
C41' C42' 1.490(19) . ?
C41' H41C 0.9900 . ?
C41' H41D 0.9900 . ?
C42' H42C 0.9900 . ?
C42' H42D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C22 173.7(4) . . ?
C1 Au1 Au2 94.4(3) . . ?
C22 Au1 Au2 91.7(3) . . ?
C12 Au2 C33 174.7(4) . . ?
C12 Au2 Au1 91.5(3) . . ?
C33 Au2 Au1 93.7(3) . . ?
F3 P1 F6 101.0(13) . . ?
F3 P1 F4 171.8(15) . . ?
F6 P1 F4 87.0(12) . . ?
F3 P1 F5 90.0(12) . . ?
F6 P1 F5 93.0(9) . . ?
F4 P1 F5 91.2(11) . . ?
F3 P1 F1 85.0(11) . . ?
F6 P1 F1 173.9(13) . . ?
F4 P1 F1 86.9(13) . . ?
F5 P1 F1 87.8(8) . . ?
F3 P1 F2 90.7(12) . . ?
F6 P1 F2 89.8(9) . . ?
F4 P1 F2 87.7(13) . . ?
F5 P1 F2 177.0(11) . . ?
F1 P1 F2 89.4(9) . . ?
F10 P2 F9 92.7(6) . . ?
F10 P2 F7 178.9(7) . . ?
F9 P2 F7 87.7(6) . . ?
F10 P2 F8 88.6(5) . . ?
F9 P2 F8 92.4(5) . . ?
F7 P2 F8 92.4(6) . . ?
F10 P2 F11 90.2(5) . . ?
F9 P2 F11 88.5(5) . . ?
F7 P2 F11 88.8(6) . . ?
F8 P2 F11 178.5(6) . . ?
F10 P2 F12 89.2(5) . . ?
F9 P2 F12 177.0(5) . . ?
F7 P2 F12 90.3(6) . . ?
F8 P2 F12 89.9(5) . . ?
F11 P2 F12 89.2(5) . . ?
C1 N1 C2 111.8(10) . . ?
C1 N1 C21 124.8(10) . . ?
C2 N1 C21 123.1(10) . . ?
C1 N2 C7 109.6(9) . . ?
C1 N2 C8 123.4(10) . . ?
C7 N2 C8 127.0(10) . . ?
C10 N3 C9 115.4(14) . . ?
C10 N3 H3A 106.3 . . ?
C9 N3 H3A 108.1 . . ?
C12 N4 C13 109.0(9) . . ?
C12 N4 C11 127.3(11) . . ?
C13 N4 C11 123.7(11) . . ?
C12 N5 C18 110.0(9) . . ?
C12 N5 C19 126.3(10) . . ?
C18 N5 C19 123.0(10) . . ?
C22 N6 C23 109.9(9) . . ?
C22 N6 C29' 122.2(17) . . ?
C23 N6 C29' 114.7(19) . . ?
C22 N6 C42 128.2(14) . . ?
C23 N6 C42 120.4(13) . . ?
C22 N7 C28 112.2(9) . . ?
C22 N7 C29 124.0(14) . . ?
C28 N7 C29 121.3(14) . . ?
C22 N7 C40' 117.3(17) . . ?
C28 N7 C40' 127.6(16) . . ?
C33 N9 C34 111.8(11) . . ?
C33 N9 C32 121.7(14) . . ?
C34 N9 C32 123.0(14) . . ?
C33 N9 C42' 123.3(19) . . ?
C34 N9 C42' 120.1(18) . . ?
C33 N10 C39 109.4(10) . . ?
C33 N10 C32' 131.2(19) . . ?
C39 N10 C32' 115.4(18) . . ?
C33 N10 C40 123.1(13) . . ?
C39 N10 C40 126.2(13) . . ?
N1 C1 N2 105.7(10) . . ?
N1 C1 Au1 127.6(8) . . ?
N2 C1 Au1 126.5(9) . . ?
C3 C2 C7 122.8(11) . . ?
C3 C2 N1 131.7(11) . . ?
C7 C2 N1 105.5(10) . . ?
C2 C3 C4 114.3(12) . . ?
C2 C3 H3 122.8 . . ?
C4 C3 H3 122.8 . . ?
C5 C4 C3 123.3(13) . . ?
C5 C4 H4 118.4 . . ?
C3 C4 H4 118.4 . . ?
C4 C5 C6 123.3(12) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C5 C6 C7 113.7(12) . . ?
C5 C6 H6 123.1 . . ?
C7 C6 H6 123.1 . . ?
C2 C7 N2 107.3(9) . . ?
C2 C7 C6 122.6(11) . . ?
N2 C7 C6 130.0(11) . . ?
N2 C8 C9 113.3(11) . . ?
N2 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N2 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
N3 C9 C8 102.4(11) . . ?
N3 C9 H9A 111.3 . . ?
C8 C9 H9A 111.3 . . ?
N3 C9 H9B 111.3 . . ?
C8 C9 H9B 111.3 . . ?
H9A C9 H9B 109.2 . . ?
N3 C10 C11 109.7(14) . . ?
N3 C10 H10A 109.7 . . ?
C11 C10 H10A 109.7 . . ?
N3 C10 H10B 109.7 . . ?
C11 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N4 C11 C10 111.9(11) . . ?
N4 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
N4 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N4 C12 N5 108.1(9) . . ?
N4 C12 Au2 126.0(8) . . ?
N5 C12 Au2 125.8(8) . . ?
C14 C13 C18 123.0(13) . . ?
C14 C13 N4 130.7(12) . . ?
C18 C13 N4 106.2(10) . . ?
C13 C14 C15 114.2(13) . . ?
C13 C14 H14 122.9 . . ?
C15 C14 H14 122.9 . . ?
C16 C15 C14 122.4(13) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C17 122.8(14) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C18 C17 C16 115.5(14) . . ?
C18 C17 H17 122.3 . . ?
C16 C17 H17 122.3 . . ?
C17 C18 N5 131.5(12) . . ?
C17 C18 C13 121.8(12) . . ?
N5 C18 C13 106.6(11) . . ?
N5 C19 C20 112.6(9) . . ?
N5 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
N5 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 C19 118.1(11) . . ?
C21 C20 H20A 107.8 . . ?
C19 C20 H20A 107.8 . . ?
C21 C20 H20B 107.8 . . ?
C19 C20 H20B 107.8 . . ?
H20A C20 H20B 107.1 . . ?
N1 C21 C20 116.4(10) . . ?
N1 C21 H21A 108.2 . . ?
C20 C21 H21A 108.2 . . ?
N1 C21 H21B 108.2 . . ?
C20 C21 H21B 108.2 . . ?
H21A C21 H21B 107.4 . . ?
N7 C22 N6 106.6(10) . . ?
N7 C22 Au1 127.7(9) . . ?
N6 C22 Au1 125.3(9) . . ?
N6 C23 C24 133.6(8) . . ?
N6 C23 C28 106.4(8) . . ?
C24 C23 C28 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
N7 C28 C27 135.0(7) . . ?
N7 C28 C23 105.0(7) . . ?
C27 C28 C23 120.0 . . ?
N9 C33 N10 106.8(11) . . ?
N9 C33 Au2 126.9(10) . . ?
N10 C33 Au2 126.3(9) . . ?
C39 C34 C35 123.1(13) . . ?
C39 C34 N9 104.7(11) . . ?
C35 C34 N9 131.7(14) . . ?
C36 C35 C34 114.5(14) . . ?
C36 C35 H35 122.8 . . ?
C34 C35 H35 122.8 . . ?
C37 C36 C35 122.9(15) . . ?
C37 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C38 C37 C36 121.0(15) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C39 117.4(15) . . ?
C37 C38 H38 121.3 . . ?
C39 C38 H38 121.3 . . ?
N10 C39 C38 132.7(14) . . ?
N10 C39 C34 106.8(11) . . ?
C38 C39 C34 120.3(14) . . ?
C30 N8 C31 104(2) . . ?
C30 N8 H8 127.9 . . ?
C31 N8 H8 127.9 . . ?
C30 C29 N7 109.2(16) . . ?
C30 C29 H29A 109.8 . . ?
N7 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
N7 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
N8 C30 C29 123(2) . . ?
N8 C30 H30A 106.6 . . ?
C29 C30 H30A 106.6 . . ?
N8 C30 H30B 106.6 . . ?
C29 C30 H30B 106.6 . . ?
H30A C30 H30B 106.5 . . ?
N8 C31 C32 108.3(18) . . ?
N8 C31 H31A 110.0 . . ?
C32 C31 H31A 110.0 . . ?
N8 C31 H31B 110.0 . . ?
C32 C31 H31B 110.0 . . ?
H31A C31 H31B 108.4 . . ?
C31 C32 N9 104.8(15) . . ?
C31 C32 H32A 110.8 . . ?
N9 C32 H32A 110.8 . . ?
C31 C32 H32B 110.8 . . ?
N9 C32 H32B 110.8 . . ?
H32A C32 H32B 108.9 . . ?
N10 C40 C41 120.4(18) . . ?
N10 C40 H40A 107.2 . . ?
C41 C40 H40A 107.2 . . ?
N10 C40 H40B 107.2 . . ?
C41 C40 H40B 107.2 . . ?
H40A C40 H40B 106.9 . . ?
C42 C41 C40 125.5(19) . . ?
C42 C41 H41A 106.0 . . ?
C40 C41 H41A 105.9 . . ?
C42 C41 H41B 105.9 . . ?
C40 C41 H41B 105.9 . . ?
H41A C41 H41B 106.3 . . ?
C41 C42 N6 117.6(17) . . ?
C41 C42 H42A 107.9 . . ?
N6 C42 H42A 107.9 . . ?
C41 C42 H42B 107.9 . . ?
N6 C42 H42B 107.9 . . ?
H42A C42 H42B 107.2 . . ?
C30' N8' C31' 113(3) . . ?
C30' N8' H8'1 98.4 . . ?
C31' N8' H8'1 107.1 . . ?
C30' C29' N6 93(2) . . ?
C30' C29' H29C 113.1 . . ?
N6 C29' H29C 113.1 . . ?
C30' C29' H29D 113.1 . . ?
N6 C29' H29D 113.1 . . ?
H29C C29' H29D 110.5 . . ?
C29' C30' N8' 124(3) . . ?
C29' C30' H30C 106.3 . . ?
N8' C30' H30C 106.3 . . ?
C29' C30' H30D 106.3 . . ?
N8' C30' H30D 106.3 . . ?
H30C C30' H30D 106.4 . . ?
N8' C31' C32' 116(2) . . ?
N8' C31' H31C 108.2 . . ?
C32' C31' H31C 108.2 . . ?
N8' C31' H31D 108.2 . . ?
C32' C31' H31D 108.2 . . ?
H31C C31' H31D 107.3 . . ?
N10 C32' C31' 107(2) . . ?
N10 C32' H32C 110.2 . . ?
C31' C32' H32C 110.2 . . ?
N10 C32' H32D 110.2 . . ?
C31' C32' H32D 110.2 . . ?
H32C C32' H32D 108.5 . . ?
C41' C40' N7 126(3) . . ?
C41' C40' H40C 105.9 . . ?
N7 C40' H40C 105.9 . . ?
C41' C40' H40D 105.9 . . ?
N7 C40' H40D 105.9 . . ?
H40C C40' H40D 106.3 . . ?
C40' C41' C42' 124(3) . . ?
C40' C41' H41C 106.3 . . ?
C42' C41' H41C 106.3 . . ?
C40' C41' H41D 106.3 . . ?
C42' C41' H41D 106.3 . . ?
H41C C41' H41D 106.4 . . ?
C41' C42' N9 135(3) . . ?
C41' C42' H42C 103.5 . . ?
N9 C42' H42C 103.5 . . ?
C41' C42' H42D 103.5 . . ?
N9 C42' H42D 103.5 . . ?
H42C C42' H42D 105.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 0.0(12) . . . . ?
C21 N1 C1 N2 173.7(10) . . . . ?
C2 N1 C1 Au1 -175.0(8) . . . . ?
C21 N1 C1 Au1 -1.3(16) . . . . ?
C7 N2 C1 N1 1.1(12) . . . . ?
C8 N2 C1 N1 178.6(10) . . . . ?
C7 N2 C1 Au1 176.1(7) . . . . ?
C8 N2 C1 Au1 -6.3(15) . . . . ?
C1 N1 C2 C3 176.6(12) . . . . ?
C21 N1 C2 C3 2.8(19) . . . . ?
C1 N1 C2 C7 -1.0(12) . . . . ?
C21 N1 C2 C7 -174.8(10) . . . . ?
C7 C2 C3 C4 0.1(16) . . . . ?
N1 C2 C3 C4 -177.2(11) . . . . ?
C2 C3 C4 C5 -0.3(19) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C4 C5 C6 C7 2(2) . . . . ?
C3 C2 C7 N2 -176.3(10) . . . . ?
N1 C2 C7 N2 1.6(11) . . . . ?
C3 C2 C7 C6 1.1(17) . . . . ?
N1 C2 C7 C6 179.0(10) . . . . ?
C1 N2 C7 C2 -1.7(12) . . . . ?
C8 N2 C7 C2 -179.1(11) . . . . ?
C1 N2 C7 C6 -178.9(11) . . . . ?
C8 N2 C7 C6 3.7(19) . . . . ?
C5 C6 C7 C2 -1.9(17) . . . . ?
C5 C6 C7 N2 174.9(11) . . . . ?
C1 N2 C8 C9 -112.5(13) . . . . ?
C7 N2 C8 C9 64.5(15) . . . . ?
C10 N3 C9 C8 -152.7(12) . . . . ?
N2 C8 C9 N3 67.6(14) . . . . ?
C9 N3 C10 C11 157.3(12) . . . . ?
C12 N4 C11 C10 111.5(14) . . . . ?
C13 N4 C11 C10 -66.9(16) . . . . ?
N3 C10 C11 N4 -67.2(18) . . . . ?
C13 N4 C12 N5 0.9(11) . . . . ?
C11 N4 C12 N5 -177.7(10) . . . . ?
C13 N4 C12 Au2 -176.6(8) . . . . ?
C11 N4 C12 Au2 4.8(15) . . . . ?
C18 N5 C12 N4 -1.7(12) . . . . ?
C19 N5 C12 N4 -173.0(10) . . . . ?
C18 N5 C12 Au2 175.8(7) . . . . ?
C19 N5 C12 Au2 4.5(15) . . . . ?
C12 N4 C13 C14 176.4(13) . . . . ?
C11 N4 C13 C14 -5(2) . . . . ?
C12 N4 C13 C18 0.2(12) . . . . ?
C11 N4 C13 C18 178.9(10) . . . . ?
C18 C13 C14 C15 4(2) . . . . ?
N4 C13 C14 C15 -171.9(12) . . . . ?
C13 C14 C15 C16 -6(2) . . . . ?
C14 C15 C16 C17 6(3) . . . . ?
C15 C16 C17 C18 -3(2) . . . . ?
C16 C17 C18 N5 176.0(13) . . . . ?
C16 C17 C18 C13 0.8(19) . . . . ?
C12 N5 C18 C17 -174.0(13) . . . . ?
C19 N5 C18 C17 -2(2) . . . . ?
C12 N5 C18 C13 1.8(13) . . . . ?
C19 N5 C18 C13 173.4(10) . . . . ?
C14 C13 C18 C17 -1(2) . . . . ?
N4 C13 C18 C17 175.1(11) . . . . ?
C14 C13 C18 N5 -177.7(11) . . . . ?
N4 C13 C18 N5 -1.2(13) . . . . ?
C12 N5 C19 C20 -120.9(12) . . . . ?
C18 N5 C19 C20 68.8(15) . . . . ?
N5 C19 C20 C21 63.8(15) . . . . ?
C1 N1 C21 C20 120.4(13) . . . . ?
C2 N1 C21 C20 -66.6(15) . . . . ?
C19 C20 C21 N1 -67.4(15) . . . . ?
C28 N7 C22 N6 0.4(15) . . . . ?
C29 N7 C22 N6 162.5(15) . . . . ?
C40' N7 C22 N6 -161.8(17) . . . . ?
C28 N7 C22 Au1 -172.2(8) . . . . ?
C29 N7 C22 Au1 -10(2) . . . . ?
C40' N7 C22 Au1 26(2) . . . . ?
C23 N6 C22 N7 0.9(15) . . . . ?
C29' N6 C22 N7 -138(2) . . . . ?
C42 N6 C22 N7 166.5(16) . . . . ?
C23 N6 C22 Au1 173.7(8) . . . . ?
C29' N6 C22 Au1 35(2) . . . . ?
C42 N6 C22 Au1 -21(2) . . . . ?
C22 N6 C23 C24 -178.5(8) . . . . ?
C29' N6 C23 C24 -36.4(19) . . . . ?
C42 N6 C23 C24 15(2) . . . . ?
C22 N6 C23 C28 -1.9(12) . . . . ?
C29' N6 C23 C28 140.3(14) . . . . ?
C42 N6 C23 C28 -168.7(13) . . . . ?
N6 C23 C24 C25 176.3(12) . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C22 N7 C28 C27 177.5(8) . . . . ?
C29 N7 C28 C27 14.8(19) . . . . ?
C40' N7 C28 C27 -23(2) . . . . ?
C22 N7 C28 C23 -1.5(12) . . . . ?
C29 N7 C28 C23 -164.2(12) . . . . ?
C40' N7 C28 C23 158.4(18) . . . . ?
C26 C27 C28 N7 -178.9(12) . . . . ?
C26 C27 C28 C23 0.0 . . . . ?
N6 C23 C28 N7 2.0(10) . . . . ?
C24 C23 C28 N7 179.2(9) . . . . ?
N6 C23 C28 C27 -177.2(9) . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C34 N9 C33 N10 -5.6(15) . . . . ?
C32 N9 C33 N10 -164.9(13) . . . . ?
C42' N9 C33 N10 149.5(18) . . . . ?
C34 N9 C33 Au2 176.0(9) . . . . ?
C32 N9 C33 Au2 16.7(19) . . . . ?
C42' N9 C33 Au2 -29(2) . . . . ?
C39 N10 C33 N9 2.2(14) . . . . ?
C32' N10 C33 N9 158(2) . . . . ?
C40 N10 C33 N9 -165.9(15) . . . . ?
C39 N10 C33 Au2 -179.4(9) . . . . ?
C32' N10 C33 Au2 -23(2) . . . . ?
C40 N10 C33 Au2 12.5(19) . . . . ?
C33 N9 C34 C39 6.7(16) . . . . ?
C32 N9 C34 C39 165.7(14) . . . . ?
C42' N9 C34 C39 -149.3(18) . . . . ?
C33 N9 C34 C35 179.1(15) . . . . ?
C32 N9 C34 C35 -22(2) . . . . ?
C42' N9 C34 C35 23(3) . . . . ?
C39 C34 C35 C36 -9(2) . . . . ?
N9 C34 C35 C36 179.8(14) . . . . ?
C34 C35 C36 C37 10(3) . . . . ?
C35 C36 C37 C38 -7(3) . . . . ?
C36 C37 C38 C39 2(3) . . . . ?
C33 N10 C39 C38 177.8(16) . . . . ?
C32' N10 C39 C38 18(3) . . . . ?
C40 N10 C39 C38 -15(3) . . . . ?
C33 N10 C39 C34 1.9(15) . . . . ?
C32' N10 C39 C34 -158.2(17) . . . . ?
C40 N10 C39 C34 169.5(15) . . . . ?
C37 C38 C39 N10 -177.0(15) . . . . ?
C37 C38 C39 C34 -2(2) . . . . ?
C35 C34 C39 N10 -178.2(13) . . . . ?
N9 C34 C39 N10 -5.0(15) . . . . ?
C35 C34 C39 C38 5(2) . . . . ?
N9 C34 C39 C38 178.5(13) . . . . ?
C22 N7 C29 C30 130.6(19) . . . . ?
C28 N7 C29 C30 -69(2) . . . . ?
C31 N8 C30 C29 -82(3) . . . . ?
N7 C29 C30 N8 -28(3) . . . . ?
C30 N8 C31 C32 163.6(19) . . . . ?
N8 C31 C32 N9 -51(3) . . . . ?
C33 N9 C32 C31 -99(2) . . . . ?
C34 N9 C32 C31 104(2) . . . . ?
C33 N10 C40 C41 108(2) . . . . ?
C39 N10 C40 C41 -58(2) . . . . ?
N10 C40 C41 C42 -67(3) . . . . ?
C40 C41 C42 N6 59(3) . . . . ?
C22 N6 C42 C41 -97(2) . . . . ?
C23 N6 C42 C41 67(3) . . . . ?
C22 N6 C29' C30' -131(2) . . . . ?
C23 N6 C29' C30' 92(2) . . . . ?
N6 C29' C30' N8' 63(4) . . . . ?
C31' N8' C30' C29' -136(4) . . . . ?
C30' N8' C31' C32' 143(3) . . . . ?
C33 N10 C32' C31' 122(2) . . . . ?
C39 N10 C32' C31' -83(3) . . . . ?
N8' C31' C32' N10 -71(4) . . . . ?
C22 N7 C40' C41' 100(3) . . . . ?
C28 N7 C40' C41' -59(4) . . . . ?
N7 C40' C41' C42' -54(5) . . . . ?
C40' C41' C42' N9 48(6) . . . . ?
C33 N9 C42' C41' -88(4) . . . . ?
C34 N9 C42' C41' 65(5) . . . . ?

_refine_diff_density_max         3.380
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.172



# Note: The unit cell contains two DMF molecules which have been treated as a diffuse contribution to the overall scattering without specific atom positions by PLATON/SQUEEZE.

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1562647'
_audit_update_record             
;
2017-10-17 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H48 Ag3 N12, 3(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C54 H54 Ag3 F18 N14 P3'
_chemical_formula_weight         1657.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -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                   19.8816(15)
_cell_length_b                   19.6411(15)
_cell_length_c                   17.4125(13)
_cell_angle_alpha                90
_cell_angle_beta                 111.780(2)
_cell_angle_gamma                90
_cell_volume                     6314.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7573
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.41

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_F_000             3296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.100
_shelx_estimated_absorpt_T_min   0.794
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5672
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating microfocus (TXS)'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25191
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.206
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7245
_reflns_number_gt                5457
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0882P)²+4.1552P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7245
_refine_ls_number_parameters     447
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1535
_refine_ls_wR_factor_gt          0.1423
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.063
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.43092(2) 0.21528(2) 0.67943(2) 0.01671(13) Uani 1 1 d . . . . .
Ag2 Ag 0.5000 0.36978(3) 0.7500 0.01923(15) Uani 1 2 d S T P . .
C1 C 0.3652(2) 0.1938(3) 0.7443(3) 0.0161(10) Uani 1 1 d . . . . .
C2 C 0.2628(3) 0.1779(2) 0.7710(3) 0.0160(10) Uani 1 1 d . . . . .
C3 C 0.3159(3) 0.1351(3) 0.8222(3) 0.0153(10) Uani 1 1 d . . . . .
C4 C 0.3016(3) 0.0910(3) 0.8772(4) 0.0236(12) Uani 1 1 d . . . . .
H4 H 0.3377 0.0613 0.9124 0.028 Uiso 1 1 calc R U . . .
C5 C 0.2326(3) 0.0927(3) 0.8777(4) 0.0297(14) Uani 1 1 d . . . . .
H5 H 0.2207 0.0634 0.9142 0.036 Uiso 1 1 calc R U . . .
C6 C 0.1795(3) 0.1362(3) 0.8261(4) 0.0289(14) Uani 1 1 d . . . . .
H6 H 0.1327 0.1360 0.8290 0.035 Uiso 1 1 calc R U . . .
C7 C 0.1928(3) 0.1797(3) 0.7709(3) 0.0225(12) Uani 1 1 d . . . . .
H7 H 0.1565 0.2089 0.7352 0.027 Uiso 1 1 calc R U . . .
C8 C 0.2567(3) 0.2629(3) 0.6598(3) 0.0195(11) Uani 1 1 d . . . . .
H8A H 0.2079 0.2451 0.6269 0.023 Uiso 1 1 calc R U . . .
H8B H 0.2834 0.2686 0.6221 0.023 Uiso 1 1 calc R U . . .
C9 C 0.2493(2) 0.3309(3) 0.6949(3) 0.0174(11) Uani 1 1 d . . . . .
C10 C 0.1837(3) 0.3557(3) 0.6938(4) 0.0258(13) Uani 1 1 d . . . . .
H10 H 0.1408 0.3296 0.6698 0.031 Uiso 1 1 calc R U . . .
C11 C 0.1813(3) 0.4180(3) 0.7277(4) 0.0312(14) Uani 1 1 d . . . . .
H11 H 0.1366 0.4353 0.7276 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2439(3) 0.4557(3) 0.7620(3) 0.0243(12) Uani 1 1 d . . . . .
H12 H 0.2438 0.4990 0.7862 0.029 Uiso 1 1 calc R U . . .
C13 C 0.3074(3) 0.4272(3) 0.7594(3) 0.0168(10) Uani 1 1 d . . . . .
C14 C 0.3789(3) 0.4646(3) 0.7944(3) 0.0197(11) Uani 1 1 d . . . . .
H14A H 0.3990 0.4698 0.7505 0.024 Uiso 1 1 calc R U . . .
H14B H 0.3704 0.5107 0.8119 0.024 Uiso 1 1 calc R U . . .
C15 C 0.4839(3) 0.3870(2) 0.8611(3) 0.0158(10) Uani 1 1 d . . . . .
C16 C 0.4917(2) 0.3965(2) 0.9942(3) 0.0146(10) Uani 1 1 d . . . . .
C17 C 0.4346(2) 0.4370(3) 0.9457(3) 0.0153(10) Uani 1 1 d . . . . .
C18 C 0.3938(3) 0.4755(3) 0.9792(3) 0.0190(11) Uani 1 1 d . . . . .
H18 H 0.3549 0.5034 0.9460 0.023 Uiso 1 1 calc R U . . .
C19 C 0.4133(3) 0.4707(3) 1.0646(4) 0.0241(12) Uani 1 1 d . . . . .
H19 H 0.3870 0.4962 1.0905 0.029 Uiso 1 1 calc R U . . .
C20 C 0.4703(3) 0.4297(3) 1.1127(3) 0.0209(11) Uani 1 1 d . . . . .
H20 H 0.4820 0.4283 1.1708 0.025 Uiso 1 1 calc R U . . .
C21 C 0.5105(3) 0.3907(3) 1.0792(3) 0.0210(11) Uani 1 1 d . . . . .
H21 H 0.5487 0.3619 1.1122 0.025 Uiso 1 1 calc R U . . .
C22 C 0.5829(2) 0.3212(3) 0.9685(3) 0.0203(12) Uani 1 1 d . . . . .
H22A H 0.6197 0.3396 1.0198 0.024 Uiso 1 1 calc R U . . .
H22B H 0.6049 0.3187 0.9260 0.024 Uiso 1 1 calc R U . . .
C23 C 0.5612(3) 0.2503(3) 0.9850(3) 0.0198(11) Uani 1 1 d . . . . .
H23A H 0.6053 0.2225 1.0115 0.024 Uiso 1 1 calc R U . . .
H23B H 0.5352 0.2533 1.0235 0.024 Uiso 1 1 calc R U . . .
C24 C 0.4934(3) 0.1489(3) 0.9255(3) 0.0198(11) Uani 1 1 d . . . . .
H24A H 0.4662 0.1529 0.9627 0.024 Uiso 1 1 calc R U . . .
H24B H 0.5376 0.1218 0.9545 0.024 Uiso 1 1 calc R U . . .
C25 C 0.4465(3) 0.1118(3) 0.8459(3) 0.0177(11) Uani 1 1 d . . . . .
H25A H 0.4730 0.1093 0.8079 0.021 Uiso 1 1 calc R U . . .
H25B H 0.4373 0.0646 0.8597 0.021 Uiso 1 1 calc R U . . .
C26 C 0.3242(3) 0.2964(3) 0.9265(4) 0.0274(13) Uani 1 1 d . . . . .
C27 C 0.2565(3) 0.3249(4) 0.9295(4) 0.0402(16) Uani 1 1 d . . . . .
H27A H 0.2572 0.3746 0.9247 0.060 Uiso 1 1 calc R U . . .
H27B H 0.2524 0.3127 0.9822 0.060 Uiso 1 1 calc R U . . .
H27C H 0.2150 0.3064 0.8837 0.060 Uiso 1 1 calc R U . . .
F1 F 0.2209(2) 0.49986(17) 0.4479(2) 0.0402(9) Uani 1 1 d . . . . .
F2 F 0.1994(2) 0.34078(18) 0.4710(2) 0.0443(10) Uani 1 1 d . . . . .
F3 F 0.1669(2) 0.4368(2) 0.5189(3) 0.0501(11) Uani 1 1 d . . . . .
F4 F 0.13630(19) 0.42177(19) 0.3812(2) 0.0435(10) Uani 1 1 d . . . . .
F5 F 0.25457(19) 0.40377(19) 0.4017(2) 0.0380(9) Uani 1 1 d . . . . .
F6 F 0.28425(18) 0.41930(19) 0.5391(2) 0.0397(9) Uani 1 1 d . . . . .
N1 N 0.3773(2) 0.1462(2) 0.8044(3) 0.0169(9) Uani 1 1 d . . . . .
N2 N 0.2949(2) 0.2133(2) 0.7239(3) 0.0148(9) Uani 1 1 d . . . . .
N3 N 0.3110(2) 0.3668(2) 0.7269(3) 0.0187(9) Uani 1 1 d . . . . .
N4 N 0.4316(2) 0.4295(2) 0.8645(3) 0.0159(9) Uani 1 1 d . . . . .
N5 N 0.5204(2) 0.3672(2) 0.9399(3) 0.0155(9) Uani 1 1 d . . . . .
N6 N 0.5143(2) 0.2171(2) 0.9077(3) 0.0146(9) Uani 1 1 d . . . . .
H6A H 0.476(3) 0.247(3) 0.893(3) 0.017 Uiso 1 1 d . U . . .
N7 N 0.3754(3) 0.2755(3) 0.9226(4) 0.0384(14) Uani 1 1 d . . . . .
P1 P 0.21073(8) 0.42054(8) 0.46030(10) 0.0266(4) Uani 1 1 d . . . . .
P2 P 0.0000 0.27757(19) 0.7500 0.0695(10) Uani 1 2 d DS TU P . .
F7 F -0.0175(7) 0.3556(4) 0.7535(12) 0.112(5) Uani 0.5 1 d D U P . .
F8 F 0.0112(7) 0.1975(4) 0.7463(12) 0.065(4) Uani 0.5 1 d D U P . .
F9 F 0.0273(7) 0.2904(8) 0.6776(8) 0.117(6) Uani 0.5 1 d D U P . .
F10 F -0.0811(5) 0.2676(8) 0.6840(8) 0.081(5) Uani 0.5 1 d D U P . .
F11 F -0.0317(5) 0.2635(7) 0.8217(7) 0.066(4) Uani 0.5 1 d D U P . .
F12 F 0.0774(5) 0.2875(9) 0.8154(8) 0.103(6) Uani 0.5 1 d D U P . .


_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 C1 2.063(5) . ?
Ag1 N6 2.172(4) 2_656 ?
Ag1 Ag1 2.9284(8) 2_656 ?
Ag1 Ag2 3.3693(7) . ?
Ag2 C15 2.103(5) 2_656 ?
Ag2 C15 2.103(5) . ?
Ag2 Ag1 3.3693(7) 2_656 ?
C1 N1 1.357(6) . ?
C1 N2 1.362(6) . ?
C2 C3 1.384(7) . ?
C2 C7 1.391(6) . ?
C2 N2 1.398(6) . ?
C3 N1 1.384(6) . ?
C3 C4 1.397(7) . ?
C4 C5 1.376(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(8) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 N2 1.463(7) . ?
C8 C9 1.500(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N3 1.344(6) . ?
C9 C10 1.385(7) . ?
C10 C11 1.367(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(7) . ?
C12 H12 0.9500 . ?
C13 N3 1.327(7) . ?
C13 C14 1.513(7) . ?
C14 N4 1.454(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N5 1.350(7) . ?
C15 N4 1.352(6) . ?
C16 C17 1.387(7) . ?
C16 C21 1.391(7) . ?
C16 N5 1.395(6) . ?
C17 C18 1.386(7) . ?
C17 N4 1.400(6) . ?
C18 C19 1.393(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(7) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 N5 1.465(6) . ?
C22 C23 1.517(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N6 1.474(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N6 1.469(6) . ?
C24 C25 1.538(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 N1 1.461(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N7 1.122(7) . ?
C26 C27 1.477(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
F1 P1 1.596(4) . ?
F2 P1 1.603(4) . ?
F3 P1 1.601(4) . ?
F4 P1 1.604(4) . ?
F5 P1 1.603(3) . ?
F6 P1 1.591(4) . ?
N6 Ag1 2.172(4) 2_656 ?
N6 H6A 0.92(5) . ?
P2 F12 1.550(10) . ?
P2 F12 1.550(10) 2_556 ?
P2 F9 1.568(10) . ?
P2 F9 1.568(10) 2_556 ?
P2 F7 1.578(8) 2_556 ?
P2 F7 1.579(8) . ?
P2 F8 1.593(8) 2_556 ?
P2 F8 1.593(8) . ?
P2 F10 1.607(9) 2_556 ?
P2 F10 1.607(9) . ?
P2 F11 1.617(10) 2_556 ?
P2 F11 1.617(10) . ?
F7 F7 0.75(2) 2_556 ?
F8 F8 0.51(2) 2_556 ?
F9 F11 0.53(2) 2_556 ?
F10 F12 0.40(3) 2_556 ?
F11 F9 0.53(2) 2_556 ?
F12 F10 0.40(3) 2_556 ?

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 Ag1 N6 165.81(18) . 2_656 ?
C1 Ag1 Ag1 97.38(14) . 2_656 ?
N6 Ag1 Ag1 91.67(11) 2_656 2_656 ?
C1 Ag1 Ag2 103.88(14) . . ?
N6 Ag1 Ag2 89.88(11) 2_656 . ?
Ag1 Ag1 Ag2 64.243(8) 2_656 . ?
C15 Ag2 C15 161.5(3) 2_656 . ?
C15 Ag2 Ag1 89.44(14) 2_656 . ?
C15 Ag2 Ag1 107.46(13) . . ?
C15 Ag2 Ag1 107.46(13) 2_656 2_656 ?
C15 Ag2 Ag1 89.44(14) . 2_656 ?
Ag1 Ag2 Ag1 51.515(16) . 2_656 ?
N1 C1 N2 105.4(4) . . ?
N1 C1 Ag1 126.6(3) . . ?
N2 C1 Ag1 126.6(4) . . ?
C3 C2 C7 122.6(5) . . ?
C3 C2 N2 106.0(4) . . ?
C7 C2 N2 131.4(5) . . ?
N1 C3 C2 106.5(4) . . ?
N1 C3 C4 132.2(5) . . ?
C2 C3 C4 121.3(5) . . ?
C5 C4 C3 116.4(5) . . ?
C5 C4 H4 121.8 . . ?
C3 C4 H4 121.8 . . ?
C4 C5 C6 122.0(5) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C7 C6 C5 122.1(5) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C2 115.7(5) . . ?
C6 C7 H7 122.2 . . ?
C2 C7 H7 122.2 . . ?
N2 C8 C9 112.6(4) . . ?
N2 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N2 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N3 C9 C10 122.1(5) . . ?
N3 C9 C8 115.1(4) . . ?
C10 C9 C8 122.9(5) . . ?
C11 C10 C9 119.5(5) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 119.8(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 116.9(5) . . ?
C11 C12 H12 121.6 . . ?
C13 C12 H12 121.6 . . ?
N3 C13 C12 124.3(5) . . ?
N3 C13 C14 114.5(4) . . ?
C12 C13 C14 121.2(5) . . ?
N4 C14 C13 112.7(4) . . ?
N4 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
N4 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
N5 C15 N4 105.4(4) . . ?
N5 C15 Ag2 132.9(4) . . ?
N4 C15 Ag2 121.5(4) . . ?
C17 C16 C21 122.0(5) . . ?
C17 C16 N5 105.8(4) . . ?
C21 C16 N5 132.2(5) . . ?
C18 C17 C16 122.1(5) . . ?
C18 C17 N4 132.0(5) . . ?
C16 C17 N4 105.8(4) . . ?
C17 C18 C19 116.0(5) . . ?
C17 C18 H18 122.0 . . ?
C19 C18 H18 122.0 . . ?
C20 C19 C18 121.6(5) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C21 C20 C19 122.4(5) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C20 C21 C16 115.8(5) . . ?
C20 C21 H21 122.1 . . ?
C16 C21 H21 122.1 . . ?
N5 C22 C23 111.4(4) . . ?
N5 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
N5 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
N6 C23 C22 111.2(4) . . ?
N6 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
N6 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
N6 C24 C25 111.5(4) . . ?
N6 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
N6 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
N1 C25 C24 111.8(4) . . ?
N1 C25 H25A 109.2 . . ?
C24 C25 H25A 109.2 . . ?
N1 C25 H25B 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
N7 C26 C27 178.4(7) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 N1 C3 111.3(4) . . ?
C1 N1 C25 124.5(4) . . ?
C3 N1 C25 124.2(4) . . ?
C1 N2 C2 110.8(4) . . ?
C1 N2 C8 125.3(4) . . ?
C2 N2 C8 123.9(4) . . ?
C13 N3 C9 117.4(4) . . ?
C15 N4 C17 111.3(4) . . ?
C15 N4 C14 125.6(4) . . ?
C17 N4 C14 123.1(4) . . ?
C15 N5 C16 111.6(4) . . ?
C15 N5 C22 126.2(4) . . ?
C16 N5 C22 122.1(4) . . ?
C24 N6 C23 110.1(4) . . ?
C24 N6 Ag1 112.8(3) . 2_656 ?
C23 N6 Ag1 109.5(3) . 2_656 ?
C24 N6 H6A 111(3) . . ?
C23 N6 H6A 99(3) . . ?
Ag1 N6 H6A 113(3) 2_656 . ?
F6 P1 F1 90.6(2) . . ?
F6 P1 F3 89.8(2) . . ?
F1 P1 F3 91.1(2) . . ?
F6 P1 F2 90.5(2) . . ?
F1 P1 F2 178.9(3) . . ?
F3 P1 F2 89.3(2) . . ?
F6 P1 F5 90.2(2) . . ?
F1 P1 F5 89.3(2) . . ?
F3 P1 F5 179.6(2) . . ?
F2 P1 F5 90.3(2) . . ?
F6 P1 F4 179.6(2) . . ?
F1 P1 F4 89.5(2) . . ?
F3 P1 F4 89.8(2) . . ?
F2 P1 F4 89.4(2) . . ?
F5 P1 F4 90.2(2) . . ?
F12 P2 F12 165.6(13) . 2_556 ?
F12 P2 F9 91.4(7) . . ?
F12 P2 F9 86.3(7) 2_556 . ?
F12 P2 F9 86.3(7) . 2_556 ?
F12 P2 F9 91.4(7) 2_556 2_556 ?
F9 P2 F9 161.5(11) . 2_556 ?
F12 P2 F7 74.6(11) . 2_556 ?
F12 P2 F7 91.3(6) 2_556 2_556 ?
F9 P2 F7 70.5(9) . 2_556 ?
F9 P2 F7 91.2(6) 2_556 2_556 ?
F12 P2 F7 91.3(6) . . ?
F12 P2 F7 74.6(11) 2_556 . ?
F9 P2 F7 91.2(6) . . ?
F9 P2 F7 70.5(9) 2_556 . ?
F7 P2 F7 27.4(7) 2_556 . ?
F12 P2 F8 102.1(11) . 2_556 ?
F12 P2 F8 92.2(6) 2_556 2_556 ?
F9 P2 F8 106.7(10) . 2_556 ?
F9 P2 F8 91.8(6) 2_556 2_556 ?
F7 P2 F8 175.4(5) 2_556 2_556 ?
F7 P2 F8 157.1(6) . 2_556 ?
F12 P2 F8 92.2(6) . . ?
F12 P2 F8 102.1(11) 2_556 . ?
F9 P2 F8 91.8(6) . . ?
F9 P2 F8 106.7(10) 2_556 . ?
F7 P2 F8 157.1(6) 2_556 . ?
F7 P2 F8 175.4(5) . . ?
F8 P2 F8 18.3(8) 2_556 . ?
F12 P2 F10 14.3(11) . 2_556 ?
F12 P2 F10 178.5(9) 2_556 2_556 ?
F9 P2 F10 92.3(7) . 2_556 ?
F9 P2 F10 90.0(7) 2_556 2_556 ?
F7 P2 F10 88.3(6) 2_556 2_556 ?
F7 P2 F10 105.5(10) . 2_556 ?
F8 P2 F10 88.2(6) 2_556 2_556 ?
F8 P2 F10 77.9(10) . 2_556 ?
F12 P2 F10 178.5(9) . . ?
F12 P2 F10 14.3(11) 2_556 . ?
F9 P2 F10 90.0(7) . . ?
F9 P2 F10 92.3(7) 2_556 . ?
F7 P2 F10 105.5(10) 2_556 . ?
F7 P2 F10 88.3(6) . . ?
F8 P2 F10 77.9(10) 2_556 . ?
F8 P2 F10 88.2(6) . . ?
F10 P2 F10 166.0(12) 2_556 . ?
F12 P2 F11 91.3(7) . 2_556 ?
F12 P2 F11 91.1(7) 2_556 2_556 ?
F9 P2 F11 19.3(8) . 2_556 ?
F9 P2 F11 177.4(8) 2_556 2_556 ?
F7 P2 F11 88.9(5) 2_556 2_556 ?
F7 P2 F11 110.5(8) . 2_556 ?
F8 P2 F11 87.9(5) 2_556 2_556 ?
F8 P2 F11 72.6(9) . 2_556 ?
F10 P2 F11 87.5(6) 2_556 2_556 ?
F10 P2 F11 90.2(6) . 2_556 ?
F12 P2 F11 91.1(7) . . ?
F12 P2 F11 91.3(7) 2_556 . ?
F9 P2 F11 177.4(8) . . ?
F9 P2 F11 19.3(8) 2_556 . ?
F7 P2 F11 110.5(8) 2_556 . ?
F7 P2 F11 88.9(5) . . ?
F8 P2 F11 72.6(9) 2_556 . ?
F8 P2 F11 87.9(5) . . ?
F10 P2 F11 90.2(6) 2_556 . ?
F10 P2 F11 87.5(6) . . ?
F11 P2 F11 160.4(10) 2_556 . ?
F7 F7 P2 76.3(4) 2_556 . ?
F8 F8 P2 80.8(4) 2_556 . ?
F11 F9 P2 85.6(19) 2_556 . ?
F12 F10 P2 75(2) 2_556 . ?
F9 F11 P2 75.2(17) 2_556 . ?
F10 F12 P2 91(3) 2_556 . ?

_refine_diff_density_max         1.076
_refine_diff_density_min         -1.610
_refine_diff_density_rms         0.136



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1562648'
_audit_update_record             
;
2017-10-17 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H76 Ag4 F24 N20 P4'
_chemical_formula_weight         2088.76

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5810(10)
_cell_length_b                   13.0142(11)
_cell_length_c                   14.4842(12)
_cell_angle_alpha                111.816(2)
_cell_angle_beta                 94.973(2)
_cell_angle_gamma                101.746(2)
_cell_volume                     1952.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9341
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            corlourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.180
_shelx_estimated_absorpt_T_min   0.781
_shelx_estimated_absorpt_T_max   0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5730
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   'SADABS (Bruker, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16380
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.179
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             8900
_reflns_number_gt                7422
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²+2.5590P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8900
_refine_ls_number_parameters     567
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.026
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.37474(2) 1.08435(2) 0.47432(2) 0.01817(7) Uani 1 1 d . . . . .
Ag2 Ag 0.52515(2) 0.94788(2) 0.30663(2) 0.02027(7) Uani 1 1 d . . . . .
C1 C 0.2214(3) 0.9499(3) 0.4297(2) 0.0164(6) Uani 1 1 d . . . . .
C2 C 0.0530(3) 0.8174(3) 0.3331(2) 0.0190(6) Uani 1 1 d . . . . .
C3 C 0.0403(3) 0.8506(3) 0.4344(2) 0.0193(6) Uani 1 1 d . . . . .
C4 C -0.0358(3) 0.7362(3) 0.2546(3) 0.0258(7) Uani 1 1 d . . . . .
H4 H -0.0261 0.7135 0.1859 0.031 Uiso 1 1 calc R U . . .
C5 C -0.1397(3) 0.6898(3) 0.2821(3) 0.0314(8) Uani 1 1 d . . . . .
H5 H -0.2032 0.6344 0.2309 0.038 Uiso 1 1 calc R U . . .
C6 C -0.1527(3) 0.7228(3) 0.3831(3) 0.0310(8) Uani 1 1 d . . . . .
H6 H -0.2250 0.6889 0.3986 0.037 Uiso 1 1 calc R U . . .
C7 C -0.0638(3) 0.8035(3) 0.4617(3) 0.0247(7) Uani 1 1 d . . . . .
H7 H -0.0733 0.8254 0.5304 0.030 Uiso 1 1 calc R U . . .
C8 C 0.2169(3) 0.8760(3) 0.2441(2) 0.0189(6) Uani 1 1 d . . . . .
H8A H 0.2789 0.9481 0.2612 0.023 Uiso 1 1 calc R U . . .
H8B H 0.1530 0.8706 0.1911 0.023 Uiso 1 1 calc R U . . .
C9 C 0.2724(3) 0.7759(3) 0.2021(2) 0.0195(6) Uani 1 1 d . . . . .
H9A H 0.2123 0.7040 0.1898 0.023 Uiso 1 1 calc R U . . .
H9B H 0.2948 0.7712 0.1365 0.023 Uiso 1 1 calc R U . . .
C10 C 0.4241(3) 0.6818(3) 0.2273(2) 0.0196(6) Uani 1 1 d . . . . .
H10A H 0.4503 0.6780 0.1632 0.023 Uiso 1 1 calc R U . . .
H10B H 0.3574 0.6134 0.2117 0.023 Uiso 1 1 calc R U . . .
C11 C 0.5267(3) 0.6801(3) 0.2976(2) 0.0180(6) Uani 1 1 d . . . . .
H11A H 0.5609 0.6156 0.2613 0.022 Uiso 1 1 calc R U . . .
H11B H 0.5903 0.7519 0.3184 0.022 Uiso 1 1 calc R U . . .
C12 C 0.5119(3) 0.7537(3) 0.4817(2) 0.0167(6) Uani 1 1 d . . . . .
C13 C 0.4035(3) 0.5907(3) 0.4869(2) 0.0187(6) Uani 1 1 d . . . . .
C14 C 0.4228(3) 0.5661(3) 0.3880(2) 0.0182(6) Uani 1 1 d . . . . .
C15 C 0.3790(3) 0.4573(3) 0.3114(3) 0.0227(7) Uani 1 1 d . . . . .
H15 H 0.3932 0.4408 0.2444 0.027 Uiso 1 1 calc R U . . .
C16 C 0.3140(3) 0.3748(3) 0.3379(3) 0.0286(8) Uani 1 1 d . . . . .
H16 H 0.2815 0.2995 0.2879 0.034 Uiso 1 1 calc R U . . .
C17 C 0.2948(3) 0.3997(3) 0.4371(3) 0.0297(8) Uani 1 1 d . . . . .
H17 H 0.2497 0.3401 0.4523 0.036 Uiso 1 1 calc R U . . .
C18 C 0.3385(3) 0.5068(3) 0.5138(3) 0.0245(7) Uani 1 1 d . . . . .
H18 H 0.3252 0.5226 0.5809 0.029 Uiso 1 1 calc R U . . .
C19 C 0.4640(3) 0.7686(3) 0.6493(2) 0.0192(6) Uani 1 1 d . . . . .
H19A H 0.5321 0.8377 0.6755 0.023 Uiso 1 1 calc R U . . .
H19B H 0.4780 0.7196 0.6853 0.023 Uiso 1 1 calc R U . . .
C20 C 0.3491(3) 0.8042(3) 0.6713(2) 0.0194(6) Uani 1 1 d . . . . .
H20A H 0.2806 0.7355 0.6423 0.023 Uiso 1 1 calc R U . . .
H20B H 0.3528 0.8381 0.7454 0.023 Uiso 1 1 calc R U . . .
C21 C 0.2080(3) 0.9092(3) 0.6487(2) 0.0194(6) Uani 1 1 d . . . . .
H21A H 0.2106 0.9449 0.7225 0.023 Uiso 1 1 calc R U . . .
H21B H 0.1470 0.8350 0.6214 0.023 Uiso 1 1 calc R U . . .
C22 C 0.1714(3) 0.9860(3) 0.6011(2) 0.0189(6) Uani 1 1 d . . . . .
H22A H 0.0994 1.0080 0.6260 0.023 Uiso 1 1 calc R U . . .
H22B H 0.2367 1.0567 0.6224 0.023 Uiso 1 1 calc R U . . .
C23A C 0.3917(3) 0.9986(3) 0.0914(3) 0.0241(7) Uani 1 1 d . . . . .
C24A C 0.3259(4) 1.0133(4) 0.0096(3) 0.0461(11) Uani 1 1 d . . . . .
H24A H 0.3777 1.0697 -0.0086 0.069 Uiso 1 1 calc R U . . .
H24B H 0.2557 1.0403 0.0312 0.069 Uiso 1 1 calc R U . . .
H24C H 0.2997 0.9400 -0.0491 0.069 Uiso 1 1 calc R U . . .
F1A F 0.0062(2) 0.0066(2) 0.24863(18) 0.0402(6) Uani 1 1 d . . . . .
F2A F 0.1041(2) 0.1691(2) 0.1380(2) 0.0488(6) Uani 1 1 d . . . . .
F3A F 0.1893(2) 0.10457(19) 0.24389(19) 0.0397(5) Uani 1 1 d . . . . .
F4A F 0.0660(2) -0.0218(2) 0.10002(18) 0.0498(7) Uani 1 1 d . . . . .
F5A F -0.0800(2) 0.0714(2) 0.1431(2) 0.0514(7) Uani 1 1 d . . . . .
F6A F 0.0441(2) 0.1968(2) 0.28749(18) 0.0432(6) Uani 1 1 d . . . . .
F1B F 0.4945(3) 0.7166(2) 0.8577(2) 0.0593(7) Uani 1 1 d . . . . .
F2B F 0.2653(3) 0.5726(3) 0.9011(3) 0.0767(10) Uani 1 1 d . . . . .
F3B F 0.4177(3) 0.7221(3) 0.9964(2) 0.0754(10) Uani 1 1 d . . . . .
F4B F 0.3069(3) 0.7272(3) 0.8638(3) 0.0880(12) Uani 1 1 d . . . . .
F5B F 0.3474(3) 0.5627(3) 0.7624(2) 0.0755(10) Uani 1 1 d . . . . .
F6B F 0.4550(4) 0.5610(3) 0.8945(3) 0.0866(12) Uani 1 1 d . . . . .
N1 N 0.1452(2) 0.9306(2) 0.49041(19) 0.0172(5) Uani 1 1 d . . . . .
N2 N 0.1658(2) 0.8804(2) 0.33413(19) 0.0174(5) Uani 1 1 d . . . . .
N3 N 0.3804(2) 0.7867(2) 0.27191(19) 0.0166(5) Uani 1 1 d . . . . .
H3 H 0.3554 0.7893 0.3370 0.020 Uiso 1 1 calc R U . . .
N4 N 0.4891(2) 0.6680(2) 0.38771(19) 0.0163(5) Uani 1 1 d . . . . .
N5 N 0.4598(2) 0.7065(2) 0.54146(19) 0.0180(5) Uani 1 1 d . . . . .
N6 N 0.3278(2) 0.8884(2) 0.62945(19) 0.0165(5) Uani 1 1 d . . . . .
H6A H 0.3240 0.8530 0.5547 0.020 Uiso 1 1 calc R U . . .
P1A P 0.05413(8) 0.08779(8) 0.19254(7) 0.02546(19) Uani 1 1 d . . . . .
P1B P 0.37980(11) 0.64453(9) 0.88022(7) 0.0372(3) Uani 1 1 d . . . . .
N7A N 0.4430(3) 0.9870(3) 0.1549(2) 0.0316(7) Uani 1 1 d . . . . .
N7C N 0.2069(3) 0.6821(3) 0.4071(3) 0.0416(9) Uani 1 1 d . . . . .
C23C C 0.1331(5) 0.6010(4) 0.3798(4) 0.0486(11) Uani 1 1 d . . . . .
C24C C 0.0351(6) 0.4972(6) 0.3470(6) 0.089(2) Uani 1 1 d . . . . .
H24D H -0.0056 0.4980 0.4037 0.134 Uiso 1 1 calc R U . . .
H24E H 0.0674 0.4298 0.3235 0.134 Uiso 1 1 calc R U . . .
H24F H -0.0223 0.4944 0.2916 0.134 Uiso 1 1 calc R U . . .
N7D N 1.077(2) 0.4876(17) 0.080(2) 0.101(5) Uani 0.39(3) 1 d D U P A 1
C23D C 1.014(3) 0.401(2) 0.068(2) 0.079(5) Uani 0.39(3) 1 d D U P A 1
C24D C 0.935(4) 0.288(3) 0.046(4) 0.063(6) Uani 0.39(3) 1 d D U P A 1
H24G H 0.9434 0.2333 -0.0198 0.095 Uiso 0.39(3) 1 calc R U P A 1
H24H H 0.8512 0.2929 0.0436 0.095 Uiso 0.39(3) 1 calc R U P A 1
H24I H 0.9566 0.2617 0.0986 0.095 Uiso 0.39(3) 1 calc R U P A 1
N7W N 1.1257(15) 0.4802(10) 0.1281(13) 0.097(4) Uani 0.61(3) 1 d D U P A 2
C23W C 1.0462(15) 0.4000(12) 0.0923(12) 0.064(3) Uani 0.61(3) 1 d D U P A 2
C24W C 0.949(2) 0.2939(19) 0.040(3) 0.061(4) Uani 0.61(3) 1 d D U P A 2
H24J H 0.8948 0.3040 -0.0102 0.091 Uiso 0.61(3) 1 calc R U P A 2
H24K H 0.9041 0.2774 0.0891 0.091 Uiso 0.61(3) 1 calc R U P A 2
H24L H 0.9836 0.2301 0.0056 0.091 Uiso 0.61(3) 1 calc R U P A 2
N7B N 0.666(3) 0.828(3) 0.1903(17) 0.027(4) Uani 0.33(2) 1 d D U P B 3
C23B C 0.686(2) 0.7695(18) 0.1179(16) 0.028(3) Uani 0.33(2) 1 d D U P B 3
C24B C 0.711(2) 0.684(2) 0.0263(13) 0.054(5) Uani 0.33(2) 1 d D U P B 3
H24M H 0.6696 0.6883 -0.0337 0.081 Uiso 0.33(2) 1 calc R U P B 3
H24N H 0.6824 0.6075 0.0252 0.081 Uiso 0.33(2) 1 calc R U P B 3
H24O H 0.7975 0.7005 0.0266 0.081 Uiso 0.33(2) 1 calc R U P B 3
N7Y N 0.6539(13) 0.8425(13) 0.1806(8) 0.025(2) Uani 0.67(2) 1 d D U P B 4
C23Y C 0.6997(11) 0.8007(10) 0.1173(8) 0.032(2) Uani 0.67(2) 1 d D U P B 4
C24Y C 0.7563(10) 0.7465(13) 0.0325(7) 0.054(3) Uani 0.67(2) 1 d D U P B 4
H24P H 0.7821 0.6825 0.0401 0.082 Uiso 0.67(2) 1 calc R U P B 4
H24Q H 0.8260 0.8026 0.0310 0.082 Uiso 0.67(2) 1 calc R U P B 4
H24R H 0.6988 0.7181 -0.0307 0.082 Uiso 0.67(2) 1 calc R U P B 4


_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 C12 2.074(3) 2_676 ?
Ag1 C1 2.080(3) . ?
Ag1 Ag2 3.2977(4) . ?
Ag2 N6 2.254(3) 2_676 ?
Ag2 N3 2.259(3) . ?
Ag2 N7A 2.581(3) . ?
Ag2 N7Y 2.623(10) . ?
Ag2 N7B 2.74(2) . ?
C1 N1 1.351(4) . ?
C1 N2 1.351(4) . ?
C2 N2 1.389(4) . ?
C2 C4 1.389(5) . ?
C2 C3 1.398(4) . ?
C3 N1 1.380(4) . ?
C3 C7 1.395(4) . ?
C4 C5 1.393(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 N2 1.465(4) . ?
C8 C9 1.517(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N3 1.487(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N3 1.490(4) . ?
C10 C11 1.506(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N4 1.463(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N5 1.352(4) . ?
C12 N4 1.362(4) . ?
C12 Ag1 2.074(3) 2_676 ?
C13 C18 1.393(5) . ?
C13 N5 1.395(4) . ?
C13 C14 1.396(4) . ?
C14 C15 1.390(4) . ?
C14 N4 1.392(4) . ?
C15 C16 1.376(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 N5 1.459(4) . ?
C19 C20 1.517(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N6 1.486(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N6 1.497(4) . ?
C21 C22 1.512(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N1 1.466(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23A N7A 1.125(5) . ?
C23A C24A 1.446(5) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
F1A P1A 1.600(2) . ?
F2A P1A 1.591(2) . ?
F3A P1A 1.610(2) . ?
F4A P1A 1.594(2) . ?
F5A P1A 1.591(3) . ?
F6A P1A 1.600(2) . ?
F1B P1B 1.596(3) . ?
F2B P1B 1.581(3) . ?
F3B P1B 1.572(3) . ?
F4B P1B 1.566(3) . ?
F5B P1B 1.600(3) . ?
F6B P1B 1.582(3) . ?
N3 H3 1.0000 . ?
N6 Ag2 2.254(3) 2_676 ?
N6 H6A 1.0000 . ?
N7C C23C 1.125(6) . ?
C23C C24C 1.464(8) . ?
C24C H24D 0.9800 . ?
C24C H24E 0.9800 . ?
C24C H24F 0.9800 . ?
N7D C23D 1.153(16) . ?
C23D C24D 1.472(17) . ?
C24D H24G 0.9800 . ?
C24D H24H 0.9800 . ?
C24D H24I 0.9800 . ?
N7W C23W 1.154(11) . ?
C23W C24W 1.480(13) . ?
C24W H24J 0.9800 . ?
C24W H24K 0.9800 . ?
C24W H24L 0.9800 . ?
N7B C23B 1.122(16) . ?
C23B C24B 1.473(15) . ?
C24B H24M 0.9800 . ?
C24B H24N 0.9800 . ?
C24B H24O 0.9800 . ?
N7Y C23Y 1.117(10) . ?
C23Y C24Y 1.455(9) . ?
C24Y H24P 0.9800 . ?
C24Y H24Q 0.9800 . ?
C24Y H24R 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 Ag1 C1 162.23(11) 2_676 . ?
C12 Ag1 Ag2 96.49(8) 2_676 . ?
C1 Ag1 Ag2 96.01(8) . . ?
N6 Ag2 N3 169.58(9) 2_676 . ?
N6 Ag2 N7A 93.62(10) 2_676 . ?
N3 Ag2 N7A 95.72(10) . . ?
N6 Ag2 N7Y 91.7(4) 2_676 . ?
N3 Ag2 N7Y 94.0(4) . . ?
N7A Ag2 N7Y 82.9(3) . . ?
N6 Ag2 N7B 92.7(8) 2_676 . ?
N3 Ag2 N7B 92.0(8) . . ?
N7A Ag2 N7B 89.2(6) . . ?
N6 Ag2 Ag1 86.50(6) 2_676 . ?
N3 Ag2 Ag1 87.40(6) . . ?
N7A Ag2 Ag1 99.41(7) . . ?
N7Y Ag2 Ag1 177.1(3) . . ?
N7B Ag2 Ag1 171.4(5) . . ?
N1 C1 N2 106.1(3) . . ?
N1 C1 Ag1 125.4(2) . . ?
N2 C1 Ag1 127.2(2) . . ?
N2 C2 C4 132.0(3) . . ?
N2 C2 C3 105.6(3) . . ?
C4 C2 C3 122.4(3) . . ?
N1 C3 C7 132.5(3) . . ?
N1 C3 C2 106.3(3) . . ?
C7 C3 C2 121.2(3) . . ?
C2 C4 C5 116.3(3) . . ?
C2 C4 H4 121.9 . . ?
C5 C4 H4 121.9 . . ?
C4 C5 C6 121.5(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 122.4(3) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C3 116.3(3) . . ?
C6 C7 H7 121.8 . . ?
C3 C7 H7 121.8 . . ?
N2 C8 C9 113.1(3) . . ?
N2 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N2 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N3 C9 C8 112.2(3) . . ?
N3 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
N3 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N3 C10 C11 112.0(3) . . ?
N3 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
N3 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N4 C11 C10 112.0(3) . . ?
N4 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
N4 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N5 C12 N4 106.0(3) . . ?
N5 C12 Ag1 127.6(2) . 2_676 ?
N4 C12 Ag1 125.9(2) . 2_676 ?
C18 C13 N5 132.8(3) . . ?
C18 C13 C14 121.4(3) . . ?
N5 C13 C14 105.9(3) . . ?
C15 C14 N4 131.7(3) . . ?
C15 C14 C13 122.1(3) . . ?
N4 C14 C13 106.2(3) . . ?
C16 C15 C14 116.5(3) . . ?
C16 C15 H15 121.8 . . ?
C14 C15 H15 121.8 . . ?
C15 C16 C17 121.3(3) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 122.8(3) . . ?
C18 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C17 C18 C13 116.0(3) . . ?
C17 C18 H18 122.0 . . ?
C13 C18 H18 122.0 . . ?
N5 C19 C20 112.2(3) . . ?
N5 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
N5 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
N6 C20 C19 112.8(2) . . ?
N6 C20 H20A 109.0 . . ?
C19 C20 H20A 109.0 . . ?
N6 C20 H20B 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
N6 C21 C22 112.5(2) . . ?
N6 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
N6 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
N1 C22 C21 112.5(2) . . ?
N1 C22 H22A 109.1 . . ?
C21 C22 H22A 109.1 . . ?
N1 C22 H22B 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
N7A C23A C24A 179.9(5) . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C1 N1 C3 110.9(3) . . ?
C1 N1 C22 124.5(3) . . ?
C3 N1 C22 124.6(3) . . ?
C1 N2 C2 111.0(3) . . ?
C1 N2 C8 124.0(3) . . ?
C2 N2 C8 125.0(3) . . ?
C9 N3 C10 108.2(2) . . ?
C9 N3 Ag2 112.83(18) . . ?
C10 N3 Ag2 112.00(19) . . ?
C9 N3 H3 107.9 . . ?
C10 N3 H3 107.9 . . ?
Ag2 N3 H3 107.9 . . ?
C12 N4 C14 110.8(2) . . ?
C12 N4 C11 125.3(3) . . ?
C14 N4 C11 123.9(3) . . ?
C12 N5 C13 111.2(3) . . ?
C12 N5 C19 124.1(3) . . ?
C13 N5 C19 124.7(3) . . ?
C20 N6 C21 107.6(2) . . ?
C20 N6 Ag2 112.7(2) . 2_676 ?
C21 N6 Ag2 111.99(19) . 2_676 ?
C20 N6 H6A 108.1 . . ?
C21 N6 H6A 108.1 . . ?
Ag2 N6 H6A 108.1 2_676 . ?
F5A P1A F2A 91.17(14) . . ?
F5A P1A F4A 91.18(15) . . ?
F2A P1A F4A 91.11(14) . . ?
F5A P1A F6A 89.98(14) . . ?
F2A P1A F6A 89.91(14) . . ?
F4A P1A F6A 178.44(15) . . ?
F5A P1A F1A 89.87(14) . . ?
F2A P1A F1A 178.94(15) . . ?
F4A P1A F1A 89.07(13) . . ?
F6A P1A F1A 89.90(13) . . ?
F5A P1A F3A 179.28(14) . . ?
F2A P1A F3A 89.36(13) . . ?
F4A P1A F3A 89.31(14) . . ?
F6A P1A F3A 89.53(13) . . ?
F1A P1A F3A 89.60(13) . . ?
F4B P1B F3B 91.4(2) . . ?
F4B P1B F2B 90.9(2) . . ?
F3B P1B F2B 90.17(18) . . ?
F4B P1B F6B 178.60(19) . . ?
F3B P1B F6B 89.56(19) . . ?
F2B P1B F6B 90.2(2) . . ?
F4B P1B F1B 88.80(18) . . ?
F3B P1B F1B 90.50(17) . . ?
F2B P1B F1B 179.27(19) . . ?
F6B P1B F1B 90.15(19) . . ?
F4B P1B F5B 91.6(2) . . ?
F3B P1B F5B 176.8(2) . . ?
F2B P1B F5B 90.95(18) . . ?
F6B P1B F5B 87.44(19) . . ?
F1B P1B F5B 88.40(16) . . ?
C23A N7A Ag2 170.2(3) . . ?
N7C C23C C24C 178.2(6) . . ?
C23C C24C H24D 109.5 . . ?
C23C C24C H24E 109.5 . . ?
H24D C24C H24E 109.5 . . ?
C23C C24C H24F 109.5 . . ?
H24D C24C H24F 109.5 . . ?
H24E C24C H24F 109.5 . . ?
N7D C23D C24D 176(4) . . ?
C23D C24D H24G 109.5 . . ?
C23D C24D H24H 109.5 . . ?
H24G C24D H24H 109.5 . . ?
C23D C24D H24I 109.5 . . ?
H24G C24D H24I 109.5 . . ?
H24H C24D H24I 109.5 . . ?
N7W C23W C24W 176(2) . . ?
C23W C24W H24J 109.5 . . ?
C23W C24W H24K 109.5 . . ?
H24J C24W H24K 109.5 . . ?
C23W C24W H24L 109.5 . . ?
H24J C24W H24L 109.5 . . ?
H24K C24W H24L 109.5 . . ?
C23B N7B Ag2 154(3) . . ?
N7B C23B C24B 175(2) . . ?
C23B C24B H24M 109.5 . . ?
C23B C24B H24N 109.5 . . ?
H24M C24B H24N 109.5 . . ?
C23B C24B H24O 109.5 . . ?
H24M C24B H24O 109.5 . . ?
H24N C24B H24O 109.5 . . ?
C23Y N7Y Ag2 170.4(11) . . ?
N7Y C23Y C24Y 178.0(14) . . ?
C23Y C24Y H24P 109.5 . . ?
C23Y C24Y H24Q 109.5 . . ?
H24P C24Y H24Q 109.5 . . ?
C23Y C24Y H24R 109.5 . . ?
H24P C24Y H24R 109.5 . . ?
H24Q C24Y H24R 109.5 . . ?

_refine_diff_density_max         0.854
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.098

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1563228'
_audit_update_record             
;
2018-01-29 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C42 H46 Ag3 N10, 3(F6 P), 6(C2 H3 N) [+ solvent]'
_chemical_formula_sum            'C54 H64 Ag3 F18 N16 P3'
_chemical_formula_weight         1695.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -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                   16.413(3)
_cell_length_b                   31.614(6)
_cell_length_c                   17.239(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.306(3)
_cell_angle_gamma                90
_cell_volume                     8086(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3635
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      20.46

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             3392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.861
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4396
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27914
_diffrn_reflns_av_unetI/netI     0.1019
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.516
_diffrn_reflns_theta_max         27.987
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9542
_reflns_number_gt                3978
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1064P)²+10.9350P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9542
_refine_ls_number_parameters     760
_refine_ls_number_restraints     2886
_refine_ls_R_factor_all          0.1981
_refine_ls_R_factor_gt           0.1030
_refine_ls_wR_factor_ref         0.2980
_refine_ls_wR_factor_gt          0.2584
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_restrained_S_all      1.156
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.0112(4) 0.07913(3) 0.2385(3) 0.0769(9) Uani 0.5 1 d D . P A -1
Ag2 Ag 0.0072(9) 0.1602(3) 0.3374(8) 0.0754(15) Uani 0.5 1 d D . P A -1
N1A N 0.1783(11) 0.2102(5) 0.3663(9) 0.065(4) Uani 0.5 1 d D U P A -1
C1A C 0.1335(12) 0.1823(5) 0.3943(10) 0.064(4) Uani 0.5 1 d D U P A -1
N2A N 0.1948(12) 0.1698(5) 0.4737(10) 0.065(4) Uani 0.5 1 d D U P A -1
C2A C 0.2772(12) 0.1905(6) 0.4946(11) 0.068(4) Uani 0.5 1 d D U P A -1
C7A C 0.3583(13) 0.1874(7) 0.5693(12) 0.071(5) Uani 0.5 1 d D U P A -1
H7AA H 0.3645 0.1703 0.6169 0.085 Uiso 0.5 1 calc R U P A -1
C6A C 0.4288(13) 0.2112(6) 0.5678(12) 0.075(5) Uani 0.5 1 d D U P A -1
H6AA H 0.4862 0.2102 0.6155 0.090 Uiso 0.5 1 calc R U P A -1
C5A C 0.4166(13) 0.2369(6) 0.4970(12) 0.073(5) Uani 0.5 1 d D U P A -1
H5AB H 0.4667 0.2525 0.4987 0.088 Uiso 0.5 1 calc R U P A -1
C4A C 0.3364(12) 0.2404(6) 0.4258(12) 0.074(5) Uani 0.5 1 d D U P A -1
H4AA H 0.3290 0.2580 0.3786 0.088 Uiso 0.5 1 calc R U P A -1
C3A C 0.2662(11) 0.2162(6) 0.4276(11) 0.067(4) Uani 0.5 1 d D U P A -1
C8A C 0.1793(15) 0.1391(6) 0.5283(12) 0.075(5) Uani 0.5 1 d D U P A -1
H8AA H 0.1135 0.1351 0.5080 0.090 Uiso 0.5 1 calc R U P A -1
H8AB H 0.2033 0.1504 0.5875 0.090 Uiso 0.5 1 calc R U P A -1
C9A C 0.2229(12) 0.0962(5) 0.5300(11) 0.076(5) Uani 0.5 1 d D U P A -1
H9AA H 0.2322 0.0817 0.5841 0.091 Uiso 0.5 1 calc R U P A -1
H9AB H 0.2832 0.1013 0.5318 0.091 Uiso 0.5 1 calc R U P A -1
C10A C 0.1719(9) 0.0658(6) 0.4553(11) 0.071(5) Uani 0.5 1 d D U P A -1
H10A H 0.1777 0.0757 0.4034 0.085 Uiso 0.5 1 calc R U P A -1
H10B H 0.1997 0.0373 0.4699 0.085 Uiso 0.5 1 calc R U P A -1
N3A N 0.0767(8) 0.0626(5) 0.4365(9) 0.071(4) Uani 0.5 1 d D U P A -1
C11A C 0.0089(8) 0.0737(5) 0.3585(10) 0.077(5) Uani 0.5 1 d D U P A -1
N4A N -0.0678(9) 0.0706(4) 0.3700(8) 0.069(4) Uani 0.5 1 d D U P A -1
C12A C -0.0488(9) 0.0588(6) 0.4539(9) 0.072(4) Uani 0.5 1 d D U P A -1
C17A C -0.1052(11) 0.0517(6) 0.4937(10) 0.078(4) Uani 0.5 1 d D U P A -1
H17A H -0.1683 0.0567 0.4654 0.093 Uiso 0.5 1 calc R U P A -1
C16A C -0.0646(11) 0.0372(6) 0.5761(10) 0.082(4) Uani 0.5 1 d D U P A -1
H16A H -0.1007 0.0311 0.6055 0.098 Uiso 0.5 1 calc R U P A -1
C15A C 0.0297(12) 0.0310(6) 0.6191(11) 0.087(5) Uani 0.5 1 d D U P A -1
H15A H 0.0550 0.0212 0.6767 0.104 Uiso 0.5 1 calc R U P A -1
C14A C 0.0860(11) 0.0388(6) 0.5800(10) 0.077(5) Uani 0.5 1 d D U P A -1
H14A H 0.1493 0.0344 0.6080 0.093 Uiso 0.5 1 calc R U P A -1
C13A C 0.0425(9) 0.0537(6) 0.4956(9) 0.066(4) Uani 0.5 1 d D U P A -1
C18A C -0.1576(10) 0.0807(4) 0.3041(10) 0.076(5) Uani 0.5 1 d D U P A -1
H18A H -0.2019 0.0612 0.3099 0.091 Uiso 0.5 1 calc R U P A -1
H18B H -0.1588 0.0761 0.2468 0.091 Uiso 0.5 1 calc R U P A -1
C19A C -0.1852(13) 0.1265(5) 0.3106(13) 0.071(5) Uani 0.5 1 d D U P A -1
H19A H -0.2516 0.1293 0.2810 0.086 Uiso 0.5 1 calc R U P A -1
H19B H -0.1656 0.1343 0.3716 0.086 Uiso 0.5 1 calc R U P A -1
N5A N -0.1424(11) 0.1559(4) 0.2701(12) 0.067(4) Uani 0.5 1 d D U P A -1
H5AA H -0.1568 0.1441 0.2119 0.080 Uiso 0.5 1 calc R U P A -1
C20A C -0.1902(15) 0.1981(5) 0.2557(11) 0.070(5) Uani 0.5 1 d D U P A -1
H20A H -0.1714 0.2132 0.3109 0.084 Uiso 0.5 1 calc R U P A -1
H20B H -0.2562 0.1937 0.2309 0.084 Uiso 0.5 1 calc R U P A -1
C21A C 0.1395(13) 0.2303(5) 0.2816(9) 0.065(4) Uani 0.5 1 d D U P A -1
H21A H 0.1565 0.2606 0.2877 0.078 Uiso 0.5 1 calc R U P A -1
H21B H 0.0729 0.2286 0.2571 0.078 Uiso 0.5 1 calc R U P A -1
Ag3 Ag 0.0005(9) 0.1654(3) 0.1497(8) 0.0796(17) Uani 0.5 1 d D U P A -1
N1Z N -0.1964(11) 0.2049(5) 0.1092(9) 0.066(4) Uani 0.5 1 d D U P A -1
C1Z C -0.1454(13) 0.1799(6) 0.0825(11) 0.074(5) Uani 0.5 1 d D U P A -1
N2Z N -0.2021(12) 0.1669(6) 0.0022(11) 0.074(4) Uani 0.5 1 d D U P A -1
C2Z C -0.2887(12) 0.1830(7) -0.0201(12) 0.072(4) Uani 0.5 1 d D U P A -1
C7Z C -0.3664(13) 0.1778(7) -0.0969(12) 0.073(5) Uani 0.5 1 d D U P A -1
H7ZA H -0.3677 0.1610 -0.1431 0.087 Uiso 0.5 1 calc R U P A -1
C6Z C -0.4414(13) 0.1992(6) -0.0998(13) 0.079(5) Uani 0.5 1 d D U P A -1
H6ZA H -0.4973 0.1966 -0.1490 0.095 Uiso 0.5 1 calc R U P A -1
C5Z C -0.4359(13) 0.2248(6) -0.0306(12) 0.073(5) Uani 0.5 1 d D U P A -1
H5ZB H -0.4882 0.2400 -0.0367 0.087 Uiso 0.5 1 calc R U P A -1
C4Z C -0.3589(12) 0.2291(6) 0.0456(12) 0.069(4) Uani 0.5 1 d D U P A -1
H4ZA H -0.3570 0.2452 0.0929 0.082 Uiso 0.5 1 calc R U P A -1
C3Z C -0.2845(11) 0.2076(6) 0.0460(11) 0.067(4) Uani 0.5 1 d D U P A -1
C8Z C -0.1791(16) 0.1404(6) -0.0544(13) 0.081(5) Uani 0.5 1 d D U P A -1
H8ZA H -0.1131 0.1414 -0.0359 0.098 Uiso 0.5 1 calc R U P A -1
H8ZB H -0.2086 0.1518 -0.1135 0.098 Uiso 0.5 1 calc R U P A -1
C9Z C -0.2081(12) 0.0943(6) -0.0548(12) 0.076(5) Uani 0.5 1 d D U P A -1
H9ZA H -0.2108 0.0808 -0.1076 0.092 Uiso 0.5 1 calc R U P A -1
H9ZB H -0.2701 0.0944 -0.0587 0.092 Uiso 0.5 1 calc R U P A -1
C10Z C -0.1497(10) 0.0665(7) 0.0215(12) 0.079(5) Uani 0.5 1 d D U P A -1
H10C H -0.1565 0.0762 0.0731 0.095 Uiso 0.5 1 calc R U P A -1
H10D H -0.1716 0.0370 0.0096 0.095 Uiso 0.5 1 calc R U P A -1
N3Z N -0.0544(9) 0.0675(5) 0.0396(9) 0.072(4) Uani 0.5 1 d D U P A -1
C11Z C 0.0131(9) 0.0793(5) 0.1172(10) 0.080(4) Uani 0.5 1 d D U P A -1
N4Z N 0.0892(9) 0.0804(4) 0.1045(8) 0.072(4) Uani 0.5 1 d D U P A -1
C12Z C 0.0700(10) 0.0701(6) 0.0202(9) 0.076(4) Uani 0.5 1 d D U P A -1
C17Z C 0.1255(11) 0.0676(6) -0.0218(10) 0.084(5) Uani 0.5 1 d D U P A -1
H17B H 0.1879 0.0741 0.0066 0.101 Uiso 0.5 1 calc R U P A -1
C16Z C 0.0860(12) 0.0555(6) -0.1063(11) 0.086(5) Uani 0.5 1 d D U P A -1
H16B H 0.1219 0.0537 -0.1373 0.103 Uiso 0.5 1 calc R U P A -1
C15Z C -0.0061(12) 0.0456(7) -0.1481(11) 0.091(5) Uani 0.5 1 d D U P A -1
H15B H -0.0315 0.0381 -0.2072 0.109 Uiso 0.5 1 calc R U P A -1
C14Z C -0.0609(12) 0.0465(7) -0.1054(10) 0.086(5) Uani 0.5 1 d D U P A -1
H14B H -0.1222 0.0380 -0.1321 0.103 Uiso 0.5 1 calc R U P A -1
C13Z C -0.0199(10) 0.0608(6) -0.0201(9) 0.077(4) Uani 0.5 1 d D U P A -1
C18Z C 0.1780(10) 0.0925(5) 0.1692(10) 0.076(5) Uani 0.5 1 d D U P A -1
H18C H 0.2246 0.0764 0.1594 0.091 Uiso 0.5 1 calc R U P A -1
H18D H 0.1830 0.0848 0.2267 0.091 Uiso 0.5 1 calc R U P A -1
C19Z C 0.1957(13) 0.1401(5) 0.1670(12) 0.069(5) Uani 0.5 1 d D U P A -1
H19C H 0.2613 0.1457 0.1967 0.083 Uiso 0.5 1 calc R U P A -1
H19D H 0.1741 0.1496 0.1068 0.083 Uiso 0.5 1 calc R U P A -1
N5Z N 0.1484(12) 0.1640(5) 0.2097(13) 0.074(5) Uani 0.5 1 d D U P A -1
H5ZA H 0.1679 0.1518 0.2684 0.089 Uiso 0.5 1 calc R U P A -1
C20Z C 0.1727(17) 0.2088(5) 0.2200(12) 0.075(5) Uani 0.5 1 d D U P A -1
H20C H 0.1454 0.2230 0.1634 0.090 Uiso 0.5 1 calc R U P A -1
H20D H 0.2390 0.2117 0.2431 0.090 Uiso 0.5 1 calc R U P A -1
C21Z C -0.1650(14) 0.2244(5) 0.1933(10) 0.067(5) Uani 0.5 1 d D U P A -1
H21C H -0.1918 0.2530 0.1871 0.080 Uiso 0.5 1 calc R U P A -1
H21D H -0.0987 0.2276 0.2180 0.080 Uiso 0.5 1 calc R U P A -1
P1A P 0.2735(8) 0.1651(4) 0.8153(8) 0.157(4) Uani 0.475(19) 1 d D U P B 2
F1A F 0.2279(13) 0.1945(6) 0.7340(11) 0.184(5) Uani 0.475(19) 1 d D U P B 2
F2A F 0.3190(15) 0.1364(6) 0.8940(11) 0.205(6) Uani 0.475(19) 1 d D U P B 2
F3A F 0.3440(12) 0.2004(6) 0.8613(13) 0.194(6) Uani 0.475(19) 1 d D U P B 2
F4A F 0.3354(11) 0.1476(8) 0.7761(12) 0.198(5) Uani 0.475(19) 1 d D U P B 2
F5A F 0.2015(13) 0.1307(6) 0.7670(12) 0.190(6) Uani 0.475(19) 1 d D U P B 2
F6A F 0.2106(10) 0.1833(8) 0.8527(11) 0.192(5) Uani 0.475(19) 1 d D U P B 2
P1Z P 0.2792(8) 0.1613(4) 0.8096(8) 0.162(4) Uani 0.525(19) 1 d D U P B 3
F1Z F 0.2012(11) 0.1879(6) 0.7387(11) 0.195(6) Uani 0.525(19) 1 d D U P B 3
F2Z F 0.3572(11) 0.1355(6) 0.8762(10) 0.197(6) Uani 0.525(19) 1 d D U P B 3
F3Z F 0.3151(14) 0.2018(5) 0.8651(12) 0.204(6) Uani 0.525(19) 1 d D U P B 3
F4Z F 0.3388(10) 0.1719(7) 0.7621(10) 0.182(5) Uani 0.525(19) 1 d D U P B 3
F5Z F 0.2423(14) 0.1216(5) 0.7504(11) 0.202(6) Uani 0.525(19) 1 d D U P B 3
F6Z F 0.2179(10) 0.1515(9) 0.8535(10) 0.191(5) Uani 0.525(19) 1 d D U P B 3
P1B P 0.6139(5) 0.0253(2) 0.3618(5) 0.138(3) Uiso 0.5 1 d D U P . .
F1B F 0.5232(10) 0.0451(6) 0.3554(12) 0.258(9) Uiso 0.5 1 d D U P . .
F2B F 0.6981(7) 0.0056(4) 0.3654(8) 0.126(4) Uiso 0.5 1 d D U P . .
F3B F 0.5576(10) 0.0008(5) 0.2766(9) 0.228(8) Uiso 0.5 1 d D U P . .
F4B F 0.6226(12) 0.0635(4) 0.3102(10) 0.238(8) Uiso 0.5 1 d D U P . .
F5B F 0.6626(12) 0.0510(5) 0.4440(9) 0.261(9) Uiso 0.5 1 d D U P . .
F6B F 0.5988(12) -0.0117(5) 0.4131(11) 0.280(10) Uiso 0.5 1 d D U P . .
N6A N 0.2970(13) 0.1200(7) 0.3689(14) 0.099(6) Uiso 0.5 1 d D U P C 1
C22A C 0.3710(14) 0.1226(7) 0.3933(14) 0.092(5) Uiso 0.5 1 d D U P C 1
C23A C 0.4663(15) 0.1185(10) 0.4368(18) 0.162(9) Uiso 0.5 1 d D U P C 1
H23A H 0.4890 0.1388 0.4844 0.243 Uiso 0.5 1 d R U P C 1
H23B H 0.4984 0.1225 0.4007 0.243 Uiso 0.5 1 d R U P C 1
H23C H 0.4761 0.0897 0.4596 0.243 Uiso 0.5 1 d R U P C 1
N6Z N 0.2967(15) 0.1092(8) 0.3933(16) 0.116(7) Uiso 0.5 1 d D U P D 2
C22Z C 0.3703(16) 0.1017(8) 0.4351(15) 0.114(7) Uiso 0.5 1 d D U P D 2
C23Z C 0.4535(18) 0.0847(10) 0.5072(18) 0.161(9) Uiso 0.5 1 d D U P D 2
H23D H 0.4342 0.0778 0.5523 0.242 Uiso 0.5 1 d R U P D 2
H23E H 0.5029 0.1052 0.5294 0.242 Uiso 0.5 1 d R U P D 2
H23F H 0.4741 0.0589 0.4895 0.242 Uiso 0.5 1 d R U P D 2
N6C N 0.055(3) 0.1866(13) 0.007(2) 0.125(9) Uani 0.46(4) 1 d D U P E 3
C22C C 0.033(4) 0.1813(16) -0.064(3) 0.124(9) Uani 0.46(4) 1 d D U P E 3
C23C C 0.017(3) 0.1764(17) -0.154(2) 0.144(9) Uani 0.46(4) 1 d D U P E 3
H23G H 0.0721 0.1666 -0.1571 0.216 Uiso 0.46(4) 1 calc R U P E 3
H23H H -0.0013 0.2036 -0.1835 0.216 Uiso 0.46(4) 1 calc R U P E 3
H23I H -0.0312 0.1556 -0.1818 0.216 Uiso 0.46(4) 1 calc R U P E 3
N6X N 0.030(3) 0.1711(13) 0.008(2) 0.142(9) Uani 0.54(4) 1 d D U P E 4
C22X C 0.032(3) 0.1629(13) -0.056(2) 0.122(8) Uani 0.54(4) 1 d D U P E 4
C23X C 0.010(2) 0.1498(15) -0.145(2) 0.149(9) Uani 0.54(4) 1 d D U P E 4
H23J H -0.0547 0.1525 -0.1804 0.223 Uiso 0.54(4) 1 calc R U P E 4
H23K H 0.0283 0.1203 -0.1452 0.223 Uiso 0.54(4) 1 calc R U P E 4
H23L H 0.0429 0.1678 -0.1683 0.223 Uiso 0.54(4) 1 calc R U P E 4
N6D N 0.1867(9) 0.0073(5) 0.3075(10) 0.174(5) Uani 1 1 d D U . . .
C22D C 0.2562(11) -0.0054(6) 0.3266(12) 0.175(6) Uani 1 1 d D U . . .
C23D C 0.3447(11) -0.0250(7) 0.3583(13) 0.237(8) Uani 1 1 d D U . . .
H23M H 0.3458 -0.0454 0.3158 0.356 Uiso 1 1 calc R U . . .
H23N H 0.3574 -0.0398 0.4123 0.356 Uiso 1 1 calc R U . . .
H23O H 0.3906 -0.0032 0.3682 0.356 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C11A 2.091(16) . ?
Ag1 C11Z 2.105(17) . ?
Ag1 Ag2 3.094(8) . ?
Ag1 Ag3 3.096(8) . ?
Ag2 C1A 2.00(2) . ?
Ag2 N5A 2.227(15) . ?
Ag2 Ag3 3.195(3) . ?
N1A C1A 1.363(12) . ?
N1A C3A 1.390(12) . ?
N1A C21A 1.464(12) . ?
C1A N2A 1.364(12) . ?
N2A C2A 1.403(12) . ?
N2A C8A 1.451(12) . ?
C2A C3A 1.360(15) . ?
C2A C7A 1.405(13) . ?
C7A C6A 1.389(14) . ?
C7A H7AA 0.9500 . ?
C6A C5A 1.408(17) . ?
C6A H6AA 0.9500 . ?
C5A C4A 1.368(14) . ?
C5A H5AB 0.9500 . ?
C4A C3A 1.395(13) . ?
C4A H4AA 0.9500 . ?
C8A C9A 1.528(16) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A C10A 1.537(14) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A N3A 1.457(12) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
N3A C11A 1.375(12) . ?
N3A C13A 1.387(13) . ?
C11A N4A 1.358(13) . ?
N4A C12A 1.394(12) . ?
N4A C18A 1.460(12) . ?
C12A C13A 1.367(15) . ?
C12A C17A 1.387(14) . ?
C17A C16A 1.365(14) . ?
C17A H17A 0.9500 . ?
C16A C15A 1.415(17) . ?
C16A H16A 0.9500 . ?
C15A C14A 1.380(15) . ?
C15A H15A 0.9500 . ?
C14A C13A 1.399(13) . ?
C14A H14A 0.9500 . ?
C18A C19A 1.538(14) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A N5A 1.501(15) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
N5A C20A 1.514(16) . ?
N5A H5AA 1.0000 . ?
C20A C21Z 1.547(14) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A C20Z 1.544(15) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
Ag3 N5Z 2.194(16) . ?
Ag3 C1Z 2.22(2) . ?
N1Z C1Z 1.366(12) . ?
N1Z C3Z 1.392(12) . ?
N1Z C21Z 1.453(12) . ?
C1Z N2Z 1.360(12) . ?
N2Z C2Z 1.400(12) . ?
N2Z C8Z 1.455(12) . ?
C2Z C3Z 1.357(15) . ?
C2Z C7Z 1.401(13) . ?
C7Z C6Z 1.385(14) . ?
C7Z H7ZA 0.9500 . ?
C6Z C5Z 1.412(17) . ?
C6Z H6ZA 0.9500 . ?
C5Z C4Z 1.386(14) . ?
C5Z H5ZB 0.9500 . ?
C4Z C3Z 1.397(13) . ?
C4Z H4ZA 0.9500 . ?
C8Z C9Z 1.530(16) . ?
C8Z H8ZA 0.9900 . ?
C8Z H8ZB 0.9900 . ?
C9Z C10Z 1.530(15) . ?
C9Z H9ZA 0.9900 . ?
C9Z H9ZB 0.9900 . ?
C10Z N3Z 1.459(12) . ?
C10Z H10C 0.9900 . ?
C10Z H10D 0.9900 . ?
N3Z C11Z 1.374(12) . ?
N3Z C13Z 1.386(13) . ?
C11Z N4Z 1.357(13) . ?
N4Z C12Z 1.388(12) . ?
N4Z C18Z 1.457(12) . ?
C12Z C13Z 1.368(15) . ?
C12Z C17Z 1.387(14) . ?
C17Z C16Z 1.372(14) . ?
C17Z H17B 0.9500 . ?
C16Z C15Z 1.404(17) . ?
C16Z H16B 0.9500 . ?
C15Z C14Z 1.384(15) . ?
C15Z H15B 0.9500 . ?
C14Z C13Z 1.405(14) . ?
C14Z H14B 0.9500 . ?
C18Z C19Z 1.538(15) . ?
C18Z H18C 0.9900 . ?
C18Z H18D 0.9900 . ?
C19Z N5Z 1.484(15) . ?
C19Z H19C 0.9900 . ?
C19Z H19D 0.9900 . ?
N5Z C20Z 1.462(15) . ?
N5Z H5ZA 1.0000 . ?
C20Z H20C 0.9900 . ?
C20Z H20D 0.9900 . ?
C21Z H21C 0.9900 . ?
C21Z H21D 0.9900 . ?
P1A F2A 1.536(12) . ?
P1A F4A 1.542(12) . ?
P1A F6A 1.543(12) . ?
P1A F3A 1.558(12) . ?
P1A F5A 1.559(12) . ?
P1A F1A 1.578(11) . ?
P1Z F6Z 1.525(11) . ?
P1Z F2Z 1.538(11) . ?
P1Z F3Z 1.556(12) . ?
P1Z F4Z 1.557(12) . ?
P1Z F5Z 1.566(12) . ?
P1Z F1Z 1.582(11) . ?
P1B F2B 1.493(10) . ?
P1B F5B 1.528(11) . ?
P1B F4B 1.541(11) . ?
P1B F6B 1.550(11) . ?
P1B F3B 1.566(11) . ?
P1B F1B 1.574(11) . ?
F3B F3B 1.71(3) 2_655 ?
N6A C22A 1.106(15) . ?
C22A C23A 1.422(16) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
N6Z C22Z 1.136(15) . ?
C22Z C23Z 1.499(16) . ?
C23Z H23D 0.9800 . ?
C23Z H23E 0.9800 . ?
C23Z H23F 0.9800 . ?
N6C C22C 1.133(17) . ?
C22C C23C 1.467(17) . ?
C23C H23G 0.9800 . ?
C23C H23H 0.9800 . ?
C23C H23I 0.9800 . ?
N6X C22X 1.152(17) . ?
C22X C23X 1.476(17) . ?
C23X H23J 0.9800 . ?
C23X H23K 0.9800 . ?
C23X H23L 0.9800 . ?
N6D C22D 1.119(13) . ?
C22D C23D 1.455(14) . ?
C23D H23M 0.9800 . ?
C23D H23N 0.9800 . ?
C23D H23O 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11A Ag1 C11Z 175.4(4) . . ?
C11A Ag1 Ag2 60.6(5) . . ?
C11Z Ag1 Ag2 123.9(5) . . ?
C11A Ag1 Ag3 122.7(5) . . ?
C11Z Ag1 Ag3 61.9(5) . . ?
Ag2 Ag1 Ag3 62.15(5) . . ?
C1A Ag2 N5A 163.1(7) . . ?
C1A Ag2 Ag1 107.3(7) . . ?
N5A Ag2 Ag1 86.6(5) . . ?
C1A Ag2 Ag3 93.4(6) . . ?
N5A Ag2 Ag3 85.6(6) . . ?
Ag1 Ag2 Ag3 59.0(2) . . ?
C1A N1A C3A 111.1(10) . . ?
C1A N1A C21A 124.4(11) . . ?
C3A N1A C21A 124.5(10) . . ?
N1A C1A N2A 105.3(12) . . ?
N1A C1A Ag2 130.9(10) . . ?
N2A C1A Ag2 123.8(10) . . ?
C1A N2A C2A 110.0(10) . . ?
C1A N2A C8A 125.8(11) . . ?
C2A N2A C8A 124.2(11) . . ?
C3A C2A N2A 107.1(10) . . ?
C3A C2A C7A 123.4(11) . . ?
N2A C2A C7A 129.4(12) . . ?
C6A C7A C2A 114.5(13) . . ?
C6A C7A H7AA 122.7 . . ?
C2A C7A H7AA 122.7 . . ?
C7A C6A C5A 121.2(14) . . ?
C7A C6A H6AA 119.4 . . ?
C5A C6A H6AA 119.4 . . ?
C4A C5A C6A 123.4(13) . . ?
C4A C5A H5AB 118.3 . . ?
C6A C5A H5AB 118.3 . . ?
C5A C4A C3A 115.0(13) . . ?
C5A C4A H4AA 122.5 . . ?
C3A C4A H4AA 122.5 . . ?
C2A C3A N1A 106.5(10) . . ?
C2A C3A C4A 122.4(11) . . ?
N1A C3A C4A 131.0(12) . . ?
N2A C8A C9A 113.3(12) . . ?
N2A C8A H8AA 108.9 . . ?
C9A C8A H8AA 108.9 . . ?
N2A C8A H8AB 108.9 . . ?
C9A C8A H8AB 108.9 . . ?
H8AA C8A H8AB 107.7 . . ?
C8A C9A C10A 117.2(12) . . ?
C8A C9A H9AA 108.0 . . ?
C10A C9A H9AA 108.0 . . ?
C8A C9A H9AB 108.0 . . ?
C10A C9A H9AB 108.0 . . ?
H9AA C9A H9AB 107.2 . . ?
N3A C10A C9A 112.2(11) . . ?
N3A C10A H10A 109.2 . . ?
C9A C10A H10A 109.2 . . ?
N3A C10A H10B 109.2 . . ?
C9A C10A H10B 109.2 . . ?
H10A C10A H10B 107.9 . . ?
C11A N3A C13A 111.0(10) . . ?
C11A N3A C10A 122.9(11) . . ?
C13A N3A C10A 125.6(10) . . ?
N4A C11A N3A 104.6(12) . . ?
N4A C11A Ag1 124.0(8) . . ?
N3A C11A Ag1 129.7(9) . . ?
C11A N4A C12A 111.1(10) . . ?
C11A N4A C18A 124.1(11) . . ?
C12A N4A C18A 124.6(11) . . ?
C13A C12A C17A 122.3(10) . . ?
C13A C12A N4A 106.6(10) . . ?
C17A C12A N4A 131.0(12) . . ?
C16A C17A C12A 115.9(13) . . ?
C16A C17A H17A 122.1 . . ?
C12A C17A H17A 122.1 . . ?
C17A C16A C15A 122.0(14) . . ?
C17A C16A H16A 119.0 . . ?
C15A C16A H16A 119.0 . . ?
C14A C15A C16A 122.1(14) . . ?
C14A C15A H15A 119.0 . . ?
C16A C15A H15A 119.0 . . ?
C15A C14A C13A 114.7(13) . . ?
C15A C14A H14A 122.7 . . ?
C13A C14A H14A 122.7 . . ?
C12A C13A N3A 106.6(9) . . ?
C12A C13A C14A 123.0(11) . . ?
N3A C13A C14A 130.2(12) . . ?
N4A C18A C19A 112.3(11) . . ?
N4A C18A H18A 109.2 . . ?
C19A C18A H18A 109.2 . . ?
N4A C18A H18B 109.2 . . ?
C19A C18A H18B 109.2 . . ?
H18A C18A H18B 107.9 . . ?
N5A C19A C18A 109.8(12) . . ?
N5A C19A H19A 109.7 . . ?
C18A C19A H19A 109.7 . . ?
N5A C19A H19B 109.7 . . ?
C18A C19A H19B 109.7 . . ?
H19A C19A H19B 108.2 . . ?
C19A N5A C20A 108.0(12) . . ?
C19A N5A Ag2 115.2(11) . . ?
C20A N5A Ag2 114.1(12) . . ?
C19A N5A H5AA 106.3 . . ?
C20A N5A H5AA 106.3 . . ?
Ag2 N5A H5AA 106.3 . . ?
N5A C20A C21Z 108.4(12) . . ?
N5A C20A H20A 110.0 . . ?
C21Z C20A H20A 110.0 . . ?
N5A C20A H20B 110.0 . . ?
C21Z C20A H20B 110.0 . . ?
H20A C20A H20B 108.4 . . ?
N1A C21A C20Z 111.3(11) . . ?
N1A C21A H21A 109.4 . . ?
C20Z C21A H21A 109.4 . . ?
N1A C21A H21B 109.4 . . ?
C20Z C21A H21B 109.4 . . ?
H21A C21A H21B 108.0 . . ?
N5Z Ag3 C1Z 168.7(8) . . ?
N5Z Ag3 Ag1 86.0(6) . . ?
C1Z Ag3 Ag1 105.1(6) . . ?
N5Z Ag3 Ag2 88.2(6) . . ?
C1Z Ag3 Ag2 95.8(6) . . ?
Ag1 Ag3 Ag2 58.9(2) . . ?
C1Z N1Z C3Z 110.7(10) . . ?
C1Z N1Z C21Z 125.1(11) . . ?
C3Z N1Z C21Z 124.1(11) . . ?
N2Z C1Z N1Z 105.4(12) . . ?
N2Z C1Z Ag3 125.9(10) . . ?
N1Z C1Z Ag3 128.6(10) . . ?
C1Z N2Z C2Z 110.1(11) . . ?
C1Z N2Z C8Z 126.6(11) . . ?
C2Z N2Z C8Z 123.3(11) . . ?
C3Z C2Z N2Z 107.2(10) . . ?
C3Z C2Z C7Z 124.1(11) . . ?
N2Z C2Z C7Z 128.7(12) . . ?
C6Z C7Z C2Z 114.4(13) . . ?
C6Z C7Z H7ZA 122.8 . . ?
C2Z C7Z H7ZA 122.8 . . ?
C7Z C6Z C5Z 120.9(14) . . ?
C7Z C6Z H6ZA 119.5 . . ?
C5Z C6Z H6ZA 119.5 . . ?
C4Z C5Z C6Z 124.1(13) . . ?
C4Z C5Z H5ZB 118.0 . . ?
C6Z C5Z H5ZB 118.0 . . ?
C5Z C4Z C3Z 113.4(13) . . ?
C5Z C4Z H4ZA 123.3 . . ?
C3Z C4Z H4ZA 123.3 . . ?
C2Z C3Z N1Z 106.6(10) . . ?
C2Z C3Z C4Z 123.0(11) . . ?
N1Z C3Z C4Z 130.4(12) . . ?
N2Z C8Z C9Z 112.4(12) . . ?
N2Z C8Z H8ZA 109.1 . . ?
C9Z C8Z H8ZA 109.1 . . ?
N2Z C8Z H8ZB 109.1 . . ?
C9Z C8Z H8ZB 109.1 . . ?
H8ZA C8Z H8ZB 107.9 . . ?
C8Z C9Z C10Z 117.6(13) . . ?
C8Z C9Z H9ZA 107.9 . . ?
C10Z C9Z H9ZA 107.9 . . ?
C8Z C9Z H9ZB 107.9 . . ?
C10Z C9Z H9ZB 107.9 . . ?
H9ZA C9Z H9ZB 107.2 . . ?
N3Z C10Z C9Z 113.1(11) . . ?
N3Z C10Z H10C 109.0 . . ?
C9Z C10Z H10C 109.0 . . ?
N3Z C10Z H10D 109.0 . . ?
C9Z C10Z H10D 109.0 . . ?
H10C C10Z H10D 107.8 . . ?
C11Z N3Z C13Z 110.4(11) . . ?
C11Z N3Z C10Z 123.9(11) . . ?
C13Z N3Z C10Z 125.4(10) . . ?
N4Z C11Z N3Z 105.3(12) . . ?
N4Z C11Z Ag1 124.4(9) . . ?
N3Z C11Z Ag1 128.3(9) . . ?
C11Z N4Z C12Z 110.5(10) . . ?
C11Z N4Z C18Z 124.9(11) . . ?
C12Z N4Z C18Z 124.5(11) . . ?
C13Z C12Z C17Z 122.0(11) . . ?
C13Z C12Z N4Z 107.1(10) . . ?
C17Z C12Z N4Z 130.9(12) . . ?
C16Z C17Z C12Z 116.9(13) . . ?
C16Z C17Z H17B 121.5 . . ?
C12Z C17Z H17B 121.5 . . ?
C17Z C16Z C15Z 121.5(14) . . ?
C17Z C16Z H16B 119.2 . . ?
C15Z C16Z H16B 119.2 . . ?
C14Z C15Z C16Z 121.6(13) . . ?
C14Z C15Z H15B 119.2 . . ?
C16Z C15Z H15B 119.2 . . ?
C15Z C14Z C13Z 115.8(14) . . ?
C15Z C14Z H14B 122.1 . . ?
C13Z C14Z H14B 122.1 . . ?
C12Z C13Z N3Z 106.5(10) . . ?
C12Z C13Z C14Z 122.0(11) . . ?
N3Z C13Z C14Z 131.4(12) . . ?
N4Z C18Z C19Z 112.0(11) . . ?
N4Z C18Z H18C 109.2 . . ?
C19Z C18Z H18C 109.2 . . ?
N4Z C18Z H18D 109.2 . . ?
C19Z C18Z H18D 109.2 . . ?
H18C C18Z H18D 107.9 . . ?
N5Z C19Z C18Z 110.0(12) . . ?
N5Z C19Z H19C 109.7 . . ?
C18Z C19Z H19C 109.7 . . ?
N5Z C19Z H19D 109.7 . . ?
C18Z C19Z H19D 109.7 . . ?
H19C C19Z H19D 108.2 . . ?
C20Z N5Z C19Z 112.3(13) . . ?
C20Z N5Z Ag3 103.1(13) . . ?
C19Z N5Z Ag3 119.0(12) . . ?
C20Z N5Z H5ZA 107.3 . . ?
C19Z N5Z H5ZA 107.3 . . ?
Ag3 N5Z H5ZA 107.3 . . ?
N5Z C20Z C21A 110.7(12) . . ?
N5Z C20Z H20C 109.5 . . ?
C21A C20Z H20C 109.5 . . ?
N5Z C20Z H20D 109.5 . . ?
C21A C20Z H20D 109.5 . . ?
H20C C20Z H20D 108.1 . . ?
N1Z C21Z C20A 112.3(11) . . ?
N1Z C21Z H21C 109.1 . . ?
C20A C21Z H21C 109.1 . . ?
N1Z C21Z H21D 109.1 . . ?
C20A C21Z H21D 109.1 . . ?
H21C C21Z H21D 107.9 . . ?
F2A P1A F4A 90.7(8) . . ?
F2A P1A F6A 90.6(8) . . ?
F4A P1A F6A 178.7(10) . . ?
F2A P1A F3A 89.9(7) . . ?
F4A P1A F3A 89.8(8) . . ?
F6A P1A F3A 90.2(8) . . ?
F2A P1A F5A 91.7(8) . . ?
F4A P1A F5A 90.4(8) . . ?
F6A P1A F5A 89.6(7) . . ?
F3A P1A F5A 178.3(10) . . ?
F2A P1A F1A 179.2(10) . . ?
F4A P1A F1A 88.5(7) . . ?
F6A P1A F1A 90.2(8) . . ?
F3A P1A F1A 89.8(7) . . ?
F5A P1A F1A 88.5(7) . . ?
F6Z P1Z F2Z 92.1(7) . . ?
F6Z P1Z F3Z 91.1(8) . . ?
F2Z P1Z F3Z 90.1(7) . . ?
F6Z P1Z F4Z 178.0(9) . . ?
F2Z P1Z F4Z 89.8(7) . . ?
F3Z P1Z F4Z 89.4(7) . . ?
F6Z P1Z F5Z 90.4(7) . . ?
F2Z P1Z F5Z 91.6(8) . . ?
F3Z P1Z F5Z 177.7(9) . . ?
F4Z P1Z F5Z 89.1(7) . . ?
F6Z P1Z F1Z 90.2(7) . . ?
F2Z P1Z F1Z 177.6(9) . . ?
F3Z P1Z F1Z 90.3(7) . . ?
F4Z P1Z F1Z 87.8(7) . . ?
F5Z P1Z F1Z 87.9(7) . . ?
F2B P1B F5B 94.4(7) . . ?
F2B P1B F4B 92.3(7) . . ?
F5B P1B F4B 88.8(7) . . ?
F2B P1B F6B 91.7(7) . . ?
F5B P1B F6B 91.1(7) . . ?
F4B P1B F6B 175.9(9) . . ?
F2B P1B F3B 89.8(7) . . ?
F5B P1B F3B 175.8(9) . . ?
F4B P1B F3B 90.6(7) . . ?
F6B P1B F3B 89.2(7) . . ?
F2B P1B F1B 178.0(8) . . ?
F5B P1B F1B 87.6(7) . . ?
F4B P1B F1B 88.1(7) . . ?
F6B P1B F1B 87.8(7) . . ?
F3B P1B F1B 88.2(7) . . ?
P1B F3B F3B 125.2(13) . 2_655 ?
N6A C22A C23A 167(3) . . ?
C22A C23A H23A 108.7 . . ?
C22A C23A H23B 115.0 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 104.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
N6Z C22Z C23Z 161(3) . . ?
C22Z C23Z H23D 104.4 . . ?
C22Z C23Z H23E 113.2 . . ?
H23D C23Z H23E 109.5 . . ?
C22Z C23Z H23F 110.7 . . ?
H23D C23Z H23F 109.5 . . ?
H23E C23Z H23F 109.5 . . ?
N6C C22C C23C 173(5) . . ?
C22C C23C H23G 109.5 . . ?
C22C C23C H23H 109.5 . . ?
H23G C23C H23H 109.5 . . ?
C22C C23C H23I 109.5 . . ?
H23G C23C H23I 109.5 . . ?
H23H C23C H23I 109.5 . . ?
N6X C22X C23X 166(4) . . ?
C22X C23X H23J 109.5 . . ?
C22X C23X H23K 109.5 . . ?
H23J C23X H23K 109.5 . . ?
C22X C23X H23L 109.5 . . ?
H23J C23X H23L 109.5 . . ?
H23K C23X H23L 109.5 . . ?
N6D C22D C23D 173(3) . . ?
C22D C23D H23M 109.5 . . ?
C22D C23D H23N 109.5 . . ?
H23M C23D H23N 109.5 . . ?
C22D C23D H23O 109.5 . . ?
H23M C23D H23O 109.5 . . ?
H23N C23D H23O 109.5 . . ?

_refine_diff_density_max         0.801
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.105



# start Validation Reply Form
_vrf_PLAT342_4                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03 Ang. 
RESPONSE: Moderate data quality in context with desolvation and Ag as heavy atom.
;
# Note: The unit cell contains one diethyl ether molecule which have been treated as a diffuse contribution to the overall scattering without specific atom positions by PLATON/SQUEEZE.
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1562649'
_audit_update_record             
;
2018-01-21 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H52 Ag3 N12, 3(F6 P) [+ solvent]'
_chemical_formula_sum            'C46 H52 Ag3 F18 N12 P3'
_chemical_formula_weight         1531.51

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

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

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

_cell_length_a                   16.284(2)
_cell_length_b                   21.324(3)
_cell_length_c                   17.361(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6028.4(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5494
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      26.19

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_F_000             3040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.143
_shelx_estimated_absorpt_T_min   0.690
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4972
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25651
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_av_R_equivalents  0.1132
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.242
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3714
_reflns_number_gt                2860
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0954P)²+4.2326P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3714
_refine_ls_number_parameters     204
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.1767
_refine_ls_wR_factor_gt          0.1646
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.10171(3) 0.27463(3) 0.2500 0.01673(19) Uani 1 2 d S T P . .
Ag2 Ag 0.0000 0.13864(5) 0.2500 0.0271(3) Uani 1 4 d S T P . .
C1 C 0.1116(3) 0.2764(2) 0.3704(3) 0.0169(11) Uani 1 1 d . . . . .
C2 C 0.1384(3) 0.2472(3) 0.4936(3) 0.0175(11) Uani 1 1 d . . . . .
C3 C 0.1173(3) 0.3103(3) 0.4947(3) 0.0170(11) Uani 1 1 d . . . . .
C4 C 0.1178(3) 0.3457(3) 0.5628(3) 0.0233(13) Uani 1 1 d . . . . .
H4 H 0.1056 0.3893 0.5634 0.028 Uiso 1 1 calc R U . . .
C5 C 0.1369(4) 0.3133(3) 0.6281(3) 0.0283(14) Uani 1 1 d . . . . .
H5 H 0.1363 0.3348 0.6759 0.034 Uiso 1 1 calc R U . . .
C6 C 0.1577(4) 0.2490(3) 0.6275(3) 0.0312(15) Uani 1 1 d . . . . .
H6 H 0.1706 0.2287 0.6747 0.037 Uiso 1 1 calc R U . . .
C7 C 0.1596(4) 0.2150(3) 0.5604(3) 0.0240(13) Uani 1 1 d . . . . .
H7 H 0.1746 0.1720 0.5595 0.029 Uiso 1 1 calc R U . . .
C8 C 0.0789(3) 0.3904(2) 0.3909(3) 0.0177(11) Uani 1 1 d . . . . .
H8A H 0.0744 0.3900 0.3341 0.021 Uiso 1 1 calc R U . . .
H8B H 0.1244 0.4191 0.4047 0.021 Uiso 1 1 calc R U . . .
C9 C 0.0000 0.4168(3) 0.4236(4) 0.0184(16) Uani 1 2 d S T P . .
H9A H 0.0000 0.4627 0.4153 0.022 Uiso 1 2 calc R U P . .
H9B H 0.0000 0.4096 0.4800 0.022 Uiso 1 2 calc R U P . .
C10 C 0.1480(4) 0.1635(3) 0.3916(3) 0.0223(12) Uani 1 1 d . . . . .
H10A H 0.1978 0.1468 0.4172 0.027 Uiso 1 1 calc R U . . .
H10B H 0.1575 0.1628 0.3353 0.027 Uiso 1 1 calc R U . . .
C11 C 0.0757(4) 0.1222(3) 0.4107(3) 0.0231(13) Uani 1 1 d . . . . .
H11A H 0.0857 0.0792 0.3911 0.028 Uiso 1 1 calc R U . . .
H11B H 0.0688 0.1198 0.4673 0.028 Uiso 1 1 calc R U . . .
F1 F 1.0000 0.4668(3) 0.2500 0.043(2) Uani 1 4 d S T P . .
F2 F 1.0000 0.6165(4) 0.2500 0.061(3) Uani 1 4 d S T P . .
F3 F 0.9310(3) 0.5414(2) 0.3158(2) 0.0490(11) Uani 1 1 d . . . . .
F4 F 0.1360(3) 0.0000 0.5000 0.0461(15) Uani 1 2 d S T P . .
F5 F 0.3319(3) 0.0000 0.5000 0.0315(12) Uani 1 2 d S T P . .
F6 F 0.2334(2) 0.03228(17) 0.4173(2) 0.0402(10) Uani 1 1 d . . . . .
F7 F 0.2335(2) 0.06808(16) 0.5388(2) 0.0379(9) Uani 1 1 d . . . . .
N1 N 0.1004(3) 0.3265(2) 0.4172(3) 0.0170(9) Uani 1 1 d . . . . .
N2 N 0.1345(3) 0.2283(2) 0.4165(3) 0.0160(9) Uani 1 1 d . . . . .
N3 N 0.0000 0.1480(3) 0.3752(4) 0.0203(14) Uani 1 2 d S T P . .
H3 H 0.0000 0.1940 0.3864 0.024 Uiso 1 2 calc R U P . .
P3 P 0.23368(13) 0.0000 0.5000 0.0220(5) Uani 1 2 d S T P . .
P4 P 1.0000 0.54227(16) 0.2500 0.0305(8) Uani 1 4 d S T P . .
N4 N 0.1160(7) 0.0509(6) 0.2500 0.077(3) Uani 1 2 d S TU P . .
C12 C 0.1810(10) 0.0224(7) 0.2500 0.080(4) Uani 1 2 d S TU P . .
C13 C 0.2407(10) -0.0274(7) 0.2500 0.096(4) Uani 1 2 d S TU P . .
H13A H 0.2692 -0.0262 0.2997 0.145 Uiso 0.5 1 d R U P . .
H13B H 0.2796 -0.0174 0.2087 0.145 Uiso 0.5 1 d R U P . .
H13C H 0.2180 -0.0694 0.2416 0.145 Uiso 0.5 1 d R U P . .


_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 C1 2.097(6) . ?
Ag1 C1 2.097(6) 10_556 ?
Ag1 Ag1 3.3126(12) 3 ?
Ag1 Ag2 3.3396(11) . ?
Ag2 N3 2.183(7) 10_556 ?
Ag2 N3 2.183(7) . ?
Ag2 N4 2.659(9) . ?
Ag2 Ag1 3.3396(11) 3 ?
C1 N2 1.353(7) . ?
C1 N1 1.354(7) . ?
C2 C3 1.387(8) . ?
C2 C7 1.391(7) . ?
C2 N2 1.400(7) . ?
C3 C4 1.404(8) . ?
C3 N1 1.415(7) . ?
C4 C5 1.364(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.412(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.372(8) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 N1 1.481(7) . ?
C8 C9 1.512(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C8 1.512(6) 12 ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N2 1.463(7) . ?
C10 C11 1.507(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N3 1.485(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
F1 P4 1.609(8) . ?
F2 P4 1.583(9) . ?
F3 P4 1.602(4) . ?
F4 P3 1.591(6) . ?
F5 P3 1.599(5) . ?
F6 P3 1.593(4) . ?
F7 P3 1.601(3) . ?
N3 C11 1.485(6) 12 ?
N3 H3 1.0000 . ?
P3 F6 1.593(4) 4_556 ?
P3 F7 1.601(3) 4_556 ?
P4 F3 1.602(4) 12_755 ?
P4 F3 1.602(4) 10_556 ?
P4 F3 1.602(4) 3_755 ?
N4 C12 1.221(15) . ?
C12 C13 1.439(17) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 C1 170.9(3) . 10_556 ?
C1 Ag1 Ag1 94.41(14) . 3 ?
C1 Ag1 Ag1 94.41(14) 10_556 3 ?
C1 Ag1 Ag2 93.06(14) . . ?
C1 Ag1 Ag2 93.06(14) 10_556 . ?
Ag1 Ag1 Ag2 60.267(14) 3 . ?
N3 Ag2 N3 169.5(3) 10_556 . ?
N3 Ag2 N4 93.69(12) 10_556 . ?
N3 Ag2 N4 93.69(12) . . ?
N3 Ag2 Ag1 85.45(15) 10_556 . ?
N3 Ag2 Ag1 85.45(15) . . ?
N4 Ag2 Ag1 105.0(3) . . ?
N3 Ag2 Ag1 85.45(15) 10_556 3 ?
N3 Ag2 Ag1 85.45(15) . 3 ?
N4 Ag2 Ag1 164.5(3) . 3 ?
Ag1 Ag2 Ag1 59.47(3) . 3 ?
N2 C1 N1 106.3(5) . . ?
N2 C1 Ag1 126.7(4) . . ?
N1 C1 Ag1 127.0(4) . . ?
C3 C2 C7 122.0(5) . . ?
C3 C2 N2 106.3(5) . . ?
C7 C2 N2 131.7(5) . . ?
C2 C3 C4 122.1(5) . . ?
C2 C3 N1 105.8(5) . . ?
C4 C3 N1 132.1(5) . . ?
C5 C4 C3 115.4(5) . . ?
C5 C4 H4 122.3 . . ?
C3 C4 H4 122.3 . . ?
C4 C5 C6 122.8(5) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C7 C6 C5 121.6(6) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C2 116.1(5) . . ?
C6 C7 H7 121.9 . . ?
C2 C7 H7 121.9 . . ?
N1 C8 C9 115.4(5) . . ?
N1 C8 H8A 108.4 . . ?
C9 C8 H8A 108.4 . . ?
N1 C8 H8B 108.4 . . ?
C9 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
C8 C9 C8 116.2(6) . 12 ?
C8 C9 H9A 108.2 . . ?
C8 C9 H9A 108.2 12 . ?
C8 C9 H9B 108.2 . . ?
C8 C9 H9B 108.2 12 . ?
H9A C9 H9B 107.4 . . ?
N2 C10 C11 111.7(5) . . ?
N2 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
N2 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
N3 C11 C10 109.9(5) . . ?
N3 C11 H11A 109.7 . . ?
C10 C11 H11A 109.7 . . ?
N3 C11 H11B 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C1 N1 C3 110.6(5) . . ?
C1 N1 C8 125.0(5) . . ?
C3 N1 C8 124.3(5) . . ?
C1 N2 C2 111.0(4) . . ?
C1 N2 C10 125.6(5) . . ?
C2 N2 C10 123.2(4) . . ?
C11 N3 C11 112.3(6) 12 . ?
C11 N3 Ag2 112.3(4) 12 . ?
C11 N3 Ag2 112.3(4) . . ?
C11 N3 H3 106.4 12 . ?
C11 N3 H3 106.4 . . ?
Ag2 N3 H3 106.4 . . ?
F4 P3 F6 89.84(16) . 4_556 ?
F4 P3 F6 89.84(16) . . ?
F6 P3 F6 179.7(3) 4_556 . ?
F4 P3 F5 180.0 . . ?
F6 P3 F5 90.16(16) 4_556 . ?
F6 P3 F5 90.16(16) . . ?
F4 P3 F7 89.90(15) . 4_556 ?
F6 P3 F7 89.3(2) 4_556 4_556 ?
F6 P3 F7 90.7(2) . 4_556 ?
F5 P3 F7 90.10(15) . 4_556 ?
F4 P3 F7 89.90(15) . . ?
F6 P3 F7 90.7(2) 4_556 . ?
F6 P3 F7 89.3(2) . . ?
F5 P3 F7 90.10(15) . . ?
F7 P3 F7 179.8(3) 4_556 . ?
F2 P4 F3 90.7(2) . 12_755 ?
F2 P4 F3 90.7(2) . 10_556 ?
F3 P4 F3 178.6(4) 12_755 10_556 ?
F2 P4 F3 90.7(2) . 3_755 ?
F3 P4 F3 90.9(3) 12_755 3_755 ?
F3 P4 F3 89.1(3) 10_556 3_755 ?
F2 P4 F3 90.7(2) . . ?
F3 P4 F3 89.1(3) 12_755 . ?
F3 P4 F3 90.9(3) 10_556 . ?
F3 P4 F3 178.6(4) 3_755 . ?
F2 P4 F1 180.0 . . ?
F3 P4 F1 89.3(2) 12_755 . ?
F3 P4 F1 89.3(2) 10_556 . ?
F3 P4 F1 89.3(2) 3_755 . ?
F3 P4 F1 89.3(2) . . ?
C12 N4 Ag2 165.1(13) . . ?
N4 C12 C13 162.4(19) . . ?
C12 C13 H13A 107.5 . . ?
C12 C13 H13B 106.1 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 114.7 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_refine_diff_density_max         1.857
_refine_diff_density_min         -1.897
_refine_diff_density_rms         0.190



