# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_comp1a
_database_code_depnum_ccdc_archive 'CCDC 1433307'
_audit_update_record             
;
2016-04-21 deposited with the CCDC.
2016-05-06 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            'C28 H28 Ag2 F12 N8 P2'
_chemical_formula_weight         982.26

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                   31.211(7)
_cell_length_b                   30.103(7)
_cell_length_c                   17.385(4)
_cell_angle_alpha                90
_cell_angle_beta                 118.71(4)
_cell_angle_gamma                90
_cell_volume                     14326(7)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      5
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_F_000             7744
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6452
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Bruker APEX II SADABS, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            88506
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.353
_diffrn_reflns_theta_max         26.598
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14894
_reflns_number_gt                10462
_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       'APEX-II (2008)'
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.5'
_computing_publication_material  
'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659'
_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)+(0.0580P)²+60.2350P] 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         14894
_refine_ls_number_parameters     937
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1361
_refine_ls_wR_factor_gt          0.1189
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.015
_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 0.4584(3) 0.5168(3) 0.8911(5) 0.204(4) Uani 1 1 d . . . . .
F2 F 0.4287(4) 0.48739(19) 0.7720(6) 0.199(4) Uani 1 1 d . . . . .
F3 F 0.3823(2) 0.5147(2) 0.8197(5) 0.152(3) Uani 1 1 d . . . . .
F4 F 0.4616(3) 0.5532(2) 0.7839(6) 0.195(4) Uani 1 1 d . . . . .
F5 F 0.4215(3) 0.5786(2) 0.8380(6) 0.193(4) Uani 1 1 d . . . . .
F6 F 0.3845(3) 0.5514(3) 0.7144(5) 0.271(6) Uani 1 1 d . . . . .
P1 P 0.08625(6) 0.49712(5) 0.17386(10) 0.0507(4) Uani 1 1 d . . . . .
F7 F 0.2473(2) 0.6760(2) 0.3401(5) 0.157(3) Uani 1 1 d . . . . .
F8 F 0.2497(2) 0.6590(2) 0.4660(4) 0.174(3) Uani 1 1 d . . . . .
F9 F 0.19444(18) 0.63033(15) 0.3417(4) 0.1202(18) Uani 1 1 d . . . . .
F10 F 0.1725(2) 0.6809(2) 0.4097(4) 0.138(2) Uani 1 1 d . . . . .
F11 F 0.1694(3) 0.6952(3) 0.2877(4) 0.178(3) Uani 1 1 d . . . . .
F12 F 0.22737(19) 0.72593(15) 0.4141(4) 0.120(2) Uani 1 1 d . . . . .
P2 P 0.42142(7) 0.53309(5) 0.79713(12) 0.0608(4) Uani 1 1 d . . . . .
F13 F 0.0483(2) 0.50588(17) 0.2065(4) 0.1141(17) Uani 1 1 d . . . . .
F14 F 0.12438(19) 0.48866(17) 0.1408(4) 0.1192(19) Uani 1 1 d . . . . .
F15 F 0.0452(2) 0.4917(3) 0.0799(3) 0.162(3) Uani 1 1 d . . . . .
F16 F 0.1266(2) 0.5046(3) 0.2679(4) 0.178(3) Uani 1 1 d . . . . .
F17 F 0.0862(2) 0.54757(15) 0.1535(4) 0.1218(19) Uani 1 1 d . . . . .
F18 F 0.0870(3) 0.44736(16) 0.1949(5) 0.176(3) Uani 1 1 d . . . . .
P3 P 0.36601(7) 0.25918(7) 0.61703(14) 0.0732(5) Uani 1 1 d . . . . .
F19 F 0.30848(17) 0.25379(16) 0.5669(3) 0.1028(15) Uani 1 1 d . . . . .
F20 F 0.4217(2) 0.2618(3) 0.6649(6) 0.204(4) Uani 1 1 d . . . . .
F21 F 0.3627(3) 0.2999(2) 0.5629(4) 0.182(3) Uani 1 1 d . . . . .
F22 F 0.3661(3) 0.2182(2) 0.6734(5) 0.169(3) Uani 1 1 d . . . . .
F23 F 0.3653(2) 0.29015(19) 0.6878(4) 0.1257(18) Uani 1 1 d . . . . .
F24 F 0.3670(2) 0.2278(3) 0.5470(5) 0.172(3) Uani 1 1 d . . . . .
P4 P 0.20980(7) 0.67887(6) 0.37323(14) 0.0718(5) Uani 1 1 d . . . . .
C1A C 0.25621(18) 0.39238(19) 0.3785(3) 0.0456(12) Uani 1 1 d . . . . .
C2A C 0.2470(3) 0.3104(2) 0.3675(5) 0.0742(19) Uani 1 1 d . . . . .
H2A1 H 0.2635 0.2862 0.3571 0.111 Uiso 1 1 calc R U . . .
H2A2 H 0.2486 0.3068 0.4236 0.111 Uiso 1 1 calc R U . . .
H2A3 H 0.2134 0.3109 0.3225 0.111 Uiso 1 1 calc R U . . .
C3A C 0.3111(2) 0.3556(2) 0.3559(5) 0.0688(18) Uani 1 1 d . . . . .
H3A H 0.3277 0.3322 0.3470 0.083 Uiso 1 1 calc R U . . .
C4A C 0.3225(2) 0.3982(2) 0.3611(4) 0.0652(17) Uani 1 1 d . . . . .
H4A H 0.3485 0.4105 0.3564 0.078 Uiso 1 1 calc R U . . .
C5A C 0.2890(2) 0.4674(2) 0.3908(4) 0.0519(14) Uani 1 1 d . . . . .
C6A C 0.2485(2) 0.4925(2) 0.3351(4) 0.0624(16) Uani 1 1 d . . . . .
H6A H 0.2221 0.4791 0.2880 0.075 Uiso 1 1 calc R U . . .
C7A C 0.2478(3) 0.5372(2) 0.3501(5) 0.076(2) Uani 1 1 d . . . . .
H7A H 0.2210 0.5542 0.3126 0.091 Uiso 1 1 calc R U . . .
C8A C 0.2870(3) 0.5572(2) 0.4210(5) 0.080(2) Uani 1 1 d . . . . .
H8A H 0.2867 0.5875 0.4310 0.096 Uiso 1 1 calc R U . . .
C9A C 0.3261(3) 0.5315(2) 0.4760(5) 0.0679(17) Uani 1 1 d . . . . .
H9A H 0.3525 0.5448 0.5233 0.082 Uiso 1 1 calc R U . . .
C10A C 0.3274(2) 0.4871(2) 0.4632(4) 0.0538(14) Uani 1 1 d . . . . .
C11A C 0.4158(2) 0.4692(2) 0.5460(5) 0.0695(18) Uani 1 1 d . . . . .
H11A H 0.4272 0.4898 0.5203 0.083 Uiso 1 1 calc R U . . .
C12A C 0.4423(2) 0.4418(3) 0.6103(4) 0.0706(19) Uani 1 1 d . . . . .
H12A H 0.4762 0.4396 0.6390 0.085 Uiso 1 1 calc R U . . .
C13A C 0.4264(2) 0.3837(2) 0.6965(5) 0.0757(19) Uani 1 1 d . . . . .
H13A H 0.4612 0.3804 0.7243 0.114 Uiso 1 1 calc R U . . .
H13B H 0.4170 0.3930 0.7391 0.114 Uiso 1 1 calc R U . . .
H13C H 0.4111 0.3558 0.6717 0.114 Uiso 1 1 calc R U . . .
C14A C 0.36425(19) 0.42957(19) 0.5751(4) 0.0505(13) Uani 1 1 d . . . . .
C15A C 0.24387(18) 0.39750(18) 0.6066(3) 0.0427(12) Uani 1 1 d . . . . .
C16A C 0.2462(3) 0.3156(2) 0.6248(5) 0.0717(18) Uani 1 1 d . . . . .
H16A H 0.2281 0.2941 0.6384 0.107 Uiso 1 1 calc R U . . .
H16B H 0.2432 0.3091 0.5683 0.107 Uiso 1 1 calc R U . . .
H16C H 0.2800 0.3145 0.6684 0.107 Uiso 1 1 calc R U . . .
C17A C 0.1879(2) 0.3679(2) 0.6363(4) 0.0587(15) Uani 1 1 d . . . . .
H17A H 0.1705 0.3469 0.6496 0.070 Uiso 1 1 calc R U . . .
C18A C 0.1791(2) 0.4112(2) 0.6264(4) 0.0540(14) Uani 1 1 d . . . . .
H18A H 0.1542 0.4262 0.6304 0.065 Uiso 1 1 calc R U . . .
C19A C 0.2150(2) 0.47415(18) 0.5848(3) 0.0454(12) Uani 1 1 d . . . . .
C20A C 0.2558(2) 0.4999(2) 0.6344(4) 0.0585(15) Uani 1 1 d . . . . .
H20A H 0.2822 0.4882 0.6841 0.070 Uiso 1 1 calc R U . . .
C21A C 0.2572(3) 0.5434(2) 0.6095(5) 0.0693(18) Uani 1 1 d . . . . .
H21A H 0.2845 0.5610 0.6426 0.083 Uiso 1 1 calc R U . . .
C22A C 0.2183(3) 0.5606(2) 0.5362(5) 0.0713(18) Uani 1 1 d . . . . .
H22A H 0.2195 0.5898 0.5200 0.086 Uiso 1 1 calc R U . . .
C23A C 0.1776(2) 0.5352(2) 0.4862(4) 0.0612(16) Uani 1 1 d . . . . .
H23A H 0.1512 0.5472 0.4369 0.073 Uiso 1 1 calc R U . . .
C24A C 0.17640(19) 0.49159(18) 0.5100(3) 0.0449(12) Uani 1 1 d . . . . .
C25A C 0.0886(2) 0.4702(2) 0.4441(4) 0.0544(14) Uani 1 1 d . . . . .
H25A H 0.0781 0.4921 0.4689 0.065 Uiso 1 1 calc R U . . .
C26A C 0.0616(2) 0.4386(2) 0.3893(4) 0.0568(15) Uani 1 1 d . . . . .
H26A H 0.0284 0.4340 0.3683 0.068 Uiso 1 1 calc R U . . .
C27A C 0.0758(2) 0.3767(2) 0.3071(4) 0.0589(15) Uani 1 1 d . . . . .
H27A H 0.0416 0.3714 0.2862 0.088 Uiso 1 1 calc R U . . .
H27B H 0.0811 0.3840 0.2586 0.088 Uiso 1 1 calc R U . . .
H27C H 0.0941 0.3505 0.3358 0.088 Uiso 1 1 calc R U . . .
C28A C 0.13780(18) 0.42958(17) 0.4107(3) 0.0418(11) Uani 1 1 d . . . . .
N1A N 0.27046(17) 0.35215(16) 0.3661(3) 0.0539(12) Uani 1 1 d . . . . .
N2A N 0.28855(16) 0.42070(16) 0.3749(3) 0.0493(11) Uani 1 1 d . . . . .
N3A N 0.36750(16) 0.46159(16) 0.5240(3) 0.0530(11) Uani 1 1 d . . . . .
N4A N 0.41090(16) 0.41683(17) 0.6273(3) 0.0550(12) Uani 1 1 d . . . . .
N5A N 0.22702(16) 0.35985(15) 0.6235(3) 0.0501(11) Uani 1 1 d . . . . .
N6A N 0.21393(15) 0.42964(15) 0.6091(3) 0.0438(10) Uani 1 1 d . . . . .
N7A N 0.13543(15) 0.46437(14) 0.4571(3) 0.0428(10) Uani 1 1 d . . . . .
N8A N 0.09189(15) 0.41362(14) 0.3692(3) 0.0447(10) Uani 1 1 d . . . . .
Ag1A Ag 0.19781(2) 0.40932(2) 0.39840(3) 0.04807(12) Uani 1 1 d . . . . .
Ag2A Ag 0.30210(2) 0.40999(2) 0.58230(3) 0.04866(12) Uani 1 1 d . . . . .
C1B C 0.12871(19) 0.29415(16) 0.1021(3) 0.0421(11) Uani 1 1 d . . . . .
C2B C 0.2122(2) 0.2836(2) 0.1245(5) 0.0734(19) Uani 1 1 d . . . . .
H2B1 H 0.2402 0.3020 0.1398 0.110 Uiso 1 1 calc R U . . .
H2B2 H 0.2204 0.2605 0.1675 0.110 Uiso 1 1 calc R U . . .
H2B3 H 0.2019 0.2705 0.0679 0.110 Uiso 1 1 calc R U . . .
C3B C 0.1737(2) 0.3556(2) 0.1307(4) 0.0615(16) Uani 1 1 d . . . . .
H3B H 0.2003 0.3740 0.1435 0.074 Uiso 1 1 calc R U . . .
C4B C 0.1305(2) 0.36837(18) 0.1180(4) 0.0577(15) Uani 1 1 d . . . . .
H4B H 0.1206 0.3972 0.1207 0.069 Uiso 1 1 calc R U . . .
C5B C 0.05214(19) 0.32891(17) 0.0753(3) 0.0442(12) Uani 1 1 d . . . . .
C6B C 0.0363(2) 0.30550(19) 0.1258(4) 0.0554(14) Uani 1 1 d . . . . .
H6B H 0.0586 0.2905 0.1759 0.067 Uiso 1 1 calc R U . . .
C7B C -0.0125(2) 0.3048(2) 0.1009(4) 0.0633(16) Uani 1 1 d . . . . .
H7B H -0.0235 0.2882 0.1331 0.076 Uiso 1 1 calc R U . . .
C8B C -0.0455(2) 0.3284(2) 0.0291(5) 0.0692(18) Uani 1 1 d . . . . .
H8B H -0.0782 0.3289 0.0148 0.083 Uiso 1 1 calc R U . . .
C9B C -0.0299(2) 0.3511(2) -0.0217(4) 0.0596(15) Uani 1 1 d . . . . .
H9B H -0.0523 0.3666 -0.0710 0.072 Uiso 1 1 calc R U . . .
C10B C 0.0189(2) 0.35086(17) 0.0007(4) 0.0470(13) Uani 1 1 d . . . . .
C11B C 0.02822(19) 0.41646(16) -0.0779(4) 0.0471(13) Uani 1 1 d . . . . .
H11B H 0.0166 0.4384 -0.0550 0.056 Uiso 1 1 calc R U . . .
C12B C 0.04313(19) 0.42165(17) -0.1368(4) 0.0492(13) Uani 1 1 d . . . . .
H12B H 0.0436 0.4481 -0.1639 0.059 Uiso 1 1 calc R U . . .
C13B C 0.0753(2) 0.3732(2) -0.2137(4) 0.0572(15) Uani 1 1 d . . . . .
H13D H 0.0767 0.4008 -0.2400 0.086 Uiso 1 1 calc R U . . .
H13E H 0.1074 0.3603 -0.1839 0.086 Uiso 1 1 calc R U . . .
H13F H 0.0535 0.3532 -0.2585 0.086 Uiso 1 1 calc R U . . .
C14B C 0.05149(18) 0.34929(16) -0.1029(3) 0.0416(11) Uani 1 1 d . . . . .
C15B C 0.0673(2) 0.21238(16) -0.1178(3) 0.0428(12) Uani 1 1 d . . . . .
C16B C 0.1445(2) 0.2037(2) -0.1237(5) 0.0715(18) Uani 1 1 d . . . . .
H16D H 0.1615 0.1796 -0.1335 0.107 Uiso 1 1 calc R U . . .
H16E H 0.1369 0.2261 -0.1676 0.107 Uiso 1 1 calc R U . . .
H16F H 0.1647 0.2162 -0.0667 0.107 Uiso 1 1 calc R U . . .
C17B C 0.0847(2) 0.14371(19) -0.1431(4) 0.0599(16) Uani 1 1 d . . . . .
H17B H 0.1013 0.1205 -0.1527 0.072 Uiso 1 1 calc R U . . .
C18B C 0.0429(2) 0.14053(17) -0.1412(4) 0.0563(15) Uani 1 1 d . . . . .
H18B H 0.0245 0.1150 -0.1486 0.068 Uiso 1 1 calc R U . . .
C19B C -0.0060(2) 0.19523(19) -0.1072(3) 0.0495(13) Uani 1 1 d . . . . .
C20B C -0.0412(2) 0.2255(2) -0.1596(4) 0.0611(16) Uani 1 1 d . . . . .
H20B H -0.0409 0.2379 -0.2083 0.073 Uiso 1 1 calc R U . . .
C21B C -0.0771(3) 0.2372(3) -0.1381(5) 0.080(2) Uani 1 1 d . . . . .
H21B H -0.1007 0.2580 -0.1719 0.096 Uiso 1 1 calc R U . . .
C22B C -0.0778(3) 0.2184(3) -0.0674(6) 0.086(2) Uani 1 1 d . . . . .
H22B H -0.1026 0.2259 -0.0548 0.103 Uiso 1 1 calc R U . . .
C23B C -0.0428(3) 0.1888(3) -0.0149(5) 0.0741(19) Uani 1 1 d . . . . .
H23B H -0.0436 0.1766 0.0335 0.089 Uiso 1 1 calc R U . . .
C24B C -0.0067(2) 0.1774(2) -0.0340(4) 0.0557(15) Uani 1 1 d . . . . .
C25B C 0.0288(3) 0.1039(2) 0.0332(5) 0.074(2) Uani 1 1 d . . . . .
H25B H 0.0007 0.0866 0.0053 0.089 Uiso 1 1 calc R U . . .
C26B C 0.0730(3) 0.0900(2) 0.0895(5) 0.079(2) Uani 1 1 d . . . . .
H26B H 0.0821 0.0610 0.1087 0.095 Uiso 1 1 calc R U . . .
C27B C 0.1549(3) 0.1257(2) 0.1794(5) 0.083(2) Uani 1 1 d . . . . .
H27D H 0.1644 0.0958 0.1993 0.125 Uiso 1 1 calc R U . . .
H27E H 0.1739 0.1366 0.1533 0.125 Uiso 1 1 calc R U . . .
H27F H 0.1603 0.1442 0.2282 0.125 Uiso 1 1 calc R U . . .
C28B C 0.0787(2) 0.16340(18) 0.0741(3) 0.0484(13) Uani 1 1 d . . . . .
N1B N 0.17269(17) 0.31045(15) 0.1217(3) 0.0504(11) Uani 1 1 d . . . . .
N2B N 0.10284(15) 0.33036(13) 0.1000(3) 0.0415(10) Uani 1 1 d . . . . .
N3B N 0.03342(15) 0.37175(14) -0.0572(3) 0.0437(10) Uani 1 1 d . . . . .
N4B N 0.05758(15) 0.38111(14) -0.1507(3) 0.0429(10) Uani 1 1 d . . . . .
N5B N 0.09931(17) 0.18711(14) -0.1286(3) 0.0481(11) Uani 1 1 d . . . . .
N6B N 0.03247(17) 0.18353(14) -0.1256(3) 0.0459(10) Uani 1 1 d . . . . .
N7B N 0.03231(18) 0.14884(15) 0.0237(3) 0.0536(12) Uani 1 1 d . . . . .
N8B N 0.10333(19) 0.12660(15) 0.1147(3) 0.0569(12) Uani 1 1 d . . . . .
Ag1B Ag 0.10379(2) 0.22850(2) 0.08476(3) 0.04798(12) Uani 1 1 d . . . . .
Ag2B Ag 0.06412(2) 0.28099(2) -0.10148(3) 0.04563(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 P2 1.558(7) . ?
F2 P2 1.493(6) . ?
F3 P2 1.554(5) . ?
F4 P2 1.505(5) . ?
F5 P2 1.544(6) . ?
F6 P2 1.452(6) . ?
P1 F15 1.525(5) . ?
P1 F16 1.527(6) . ?
P1 F18 1.540(5) . ?
P1 F17 1.559(5) . ?
P1 F13 1.562(4) . ?
P1 F14 1.571(4) . ?
F7 P4 1.535(5) . ?
F8 P4 1.606(7) . ?
F9 P4 1.553(5) . ?
F10 P4 1.571(5) . ?
F11 P4 1.496(6) . ?
F12 P4 1.562(5) . ?
P3 F21 1.518(6) . ?
P3 F20 1.527(6) . ?
P3 F23 1.552(5) . ?
P3 F24 1.553(6) . ?
P3 F19 1.583(5) . ?
P3 F22 1.576(7) . ?
C1A N1A 1.343(7) . ?
C1A N2A 1.345(7) . ?
C1A Ag1A 2.076(5) . ?
C2A N1A 1.459(8) . ?
C2A H2A1 0.9600 . ?
C2A H2A2 0.9600 . ?
C2A H2A3 0.9600 . ?
C3A C4A 1.323(9) . ?
C3A N1A 1.367(7) . ?
C3A H3A 0.9300 . ?
C4A N2A 1.374(7) . ?
C4A H4A 0.9300 . ?
C5A C10A 1.387(8) . ?
C5A C6A 1.389(8) . ?
C5A N2A 1.430(7) . ?
C6A C7A 1.374(9) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.388(11) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.372(10) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.360(9) . ?
C9A H9A 0.9300 . ?
C10A N3A 1.414(7) . ?
C11A C12A 1.314(9) . ?
C11A N3A 1.384(7) . ?
C11A H11A 0.9300 . ?
C12A N4A 1.375(8) . ?
C12A H12A 0.9300 . ?
C13A N4A 1.456(8) . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C14A N3A 1.347(7) . ?
C14A N4A 1.350(7) . ?
C14A Ag2A 2.088(5) . ?
C15A N5A 1.340(7) . ?
C15A N6A 1.360(6) . ?
C15A Ag2A 2.088(5) . ?
C16A N5A 1.456(7) . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C17A C18A 1.324(8) . ?
C17A N5A 1.366(7) . ?
C17A H17A 0.9300 . ?
C18A N6A 1.378(7) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.384(8) . ?
C19A C24A 1.383(7) . ?
C19A N6A 1.410(7) . ?
C20A C21A 1.386(9) . ?
C20A H20A 0.9300 . ?
C21A C22A 1.370(9) . ?
C21A H21A 0.9300 . ?
C22A C23A 1.377(9) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.381(8) . ?
C23A H23A 0.9300 . ?
C24A N7A 1.422(7) . ?
C25A C26A 1.325(8) . ?
C25A N7A 1.379(7) . ?
C25A H25A 0.9300 . ?
C26A N8A 1.376(7) . ?
C26A H26A 0.9300 . ?
C27A N8A 1.459(7) . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C28A N7A 1.346(6) . ?
C28A N8A 1.346(6) . ?
C28A Ag1A 2.076(5) . ?
Ag1A Ag2A 3.289(2) . ?
C1B N1B 1.338(7) . ?
C1B N2B 1.346(6) . ?
C1B Ag1B 2.092(5) . ?
C2B N1B 1.456(7) . ?
C2B H2B1 0.9600 . ?
C2B H2B2 0.9600 . ?
C2B H2B3 0.9600 . ?
C3B C4B 1.316(8) . ?
C3B N1B 1.366(7) . ?
C3B H3B 0.9300 . ?
C4B N2B 1.375(7) . ?
C4B H4B 0.9300 . ?
C5B C10B 1.379(7) . ?
C5B C6B 1.389(8) . ?
C5B N2B 1.427(7) . ?
C6B C7B 1.369(8) . ?
C6B H6B 0.9300 . ?
C7B C8B 1.373(9) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.377(9) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.379(8) . ?
C9B H9B 0.9300 . ?
C10B N3B 1.433(7) . ?
C11B C12B 1.323(8) . ?
C11B N3B 1.383(6) . ?
C11B H11B 0.9300 . ?
C12B N4B 1.362(7) . ?
C12B H12B 0.9300 . ?
C13B N4B 1.465(7) . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C14B N4B 1.339(6) . ?
C14B N3B 1.356(6) . ?
C14B Ag2B 2.091(5) . ?
C15B N5B 1.339(7) . ?
C15B N6B 1.346(7) . ?
C15B Ag2B 2.094(5) . ?
C16B N5B 1.458(8) . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17B C18B 1.326(9) . ?
C17B N5B 1.366(7) . ?
C17B H17B 0.9300 . ?
C18B N6B 1.393(7) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.382(8) . ?
C19B C24B 1.390(8) . ?
C19B N6B 1.428(7) . ?
C20B C21B 1.384(9) . ?
C20B H20B 0.9300 . ?
C21B C22B 1.362(11) . ?
C21B H21B 0.9300 . ?
C22B C23B 1.363(11) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.364(9) . ?
C23B H23B 0.9300 . ?
C24B N7B 1.434(8) . ?
C25B C26B 1.319(10) . ?
C25B N7B 1.374(8) . ?
C25B H25B 0.9300 . ?
C26B N8B 1.379(8) . ?
C26B H26B 0.9300 . ?
C27B N8B 1.454(8) . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C28B N8B 1.340(7) . ?
C28B N7B 1.356(7) . ?
C28B Ag1B 2.085(5) . ?
Ag1B Ag2B 3.2654(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F15 P1 F16 177.6(5) . . ?
F15 P1 F18 93.4(5) . . ?
F16 P1 F18 88.7(5) . . ?
F15 P1 F17 87.3(4) . . ?
F16 P1 F17 90.6(4) . . ?
F18 P1 F17 179.2(5) . . ?
F15 P1 F13 90.8(3) . . ?
F16 P1 F13 88.1(4) . . ?
F18 P1 F13 90.3(3) . . ?
F17 P1 F13 90.0(3) . . ?
F15 P1 F14 89.1(3) . . ?
F16 P1 F14 92.0(4) . . ?
F18 P1 F14 90.1(3) . . ?
F17 P1 F14 89.6(3) . . ?
F13 P1 F14 179.6(3) . . ?
F6 P2 F2 102.7(6) . . ?
F6 P2 F4 91.1(5) . . ?
F2 P2 F4 94.1(4) . . ?
F6 P2 F5 86.8(6) . . ?
F2 P2 F5 170.4(6) . . ?
F4 P2 F5 84.1(4) . . ?
F6 P2 F3 92.2(5) . . ?
F2 P2 F3 89.7(4) . . ?
F4 P2 F3 174.3(5) . . ?
F5 P2 F3 91.5(4) . . ?
F6 P2 F1 173.3(7) . . ?
F2 P2 F1 82.9(5) . . ?
F4 P2 F1 92.0(5) . . ?
F5 P2 F1 87.7(5) . . ?
F3 P2 F1 84.2(4) . . ?
F21 P3 F20 91.0(5) . . ?
F21 P3 F23 89.0(4) . . ?
F20 P3 F23 89.1(4) . . ?
F21 P3 F24 91.5(5) . . ?
F20 P3 F24 90.7(4) . . ?
F23 P3 F24 179.4(5) . . ?
F21 P3 F19 91.1(4) . . ?
F20 P3 F19 177.0(4) . . ?
F23 P3 F19 93.1(3) . . ?
F24 P3 F19 87.2(3) . . ?
F21 P3 F22 175.8(5) . . ?
F20 P3 F22 92.3(5) . . ?
F23 P3 F22 88.5(4) . . ?
F24 P3 F22 90.9(5) . . ?
F19 P3 F22 85.7(3) . . ?
F11 P4 F7 94.4(4) . . ?
F11 P4 F9 89.3(4) . . ?
F7 P4 F9 88.7(3) . . ?
F11 P4 F12 95.7(4) . . ?
F7 P4 F12 93.3(3) . . ?
F9 P4 F12 174.4(4) . . ?
F11 P4 F10 87.4(4) . . ?
F7 P4 F10 178.2(4) . . ?
F9 P4 F10 90.9(3) . . ?
F12 P4 F10 86.9(3) . . ?
F11 P4 F8 175.1(5) . . ?
F7 P4 F8 89.6(4) . . ?
F9 P4 F8 87.9(3) . . ?
F12 P4 F8 86.9(4) . . ?
F10 P4 F8 88.6(4) . . ?
N1A C1A N2A 104.5(4) . . ?
N1A C1A Ag1A 129.3(4) . . ?
N2A C1A Ag1A 126.2(4) . . ?
N1A C2A H2A1 109.5 . . ?
N1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
N1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C4A C3A N1A 107.5(5) . . ?
C4A C3A H3A 126.3 . . ?
N1A C3A H3A 126.3 . . ?
C3A C4A N2A 106.6(5) . . ?
C3A C4A H4A 126.7 . . ?
N2A C4A H4A 126.7 . . ?
C10A C5A C6A 120.0(6) . . ?
C10A C5A N2A 121.3(5) . . ?
C6A C5A N2A 118.6(6) . . ?
C7A C6A C5A 119.6(7) . . ?
C7A C6A H6A 120.2 . . ?
C5A C6A H6A 120.2 . . ?
C6A C7A C8A 120.3(7) . . ?
C6A C7A H7A 119.9 . . ?
C8A C7A H7A 119.9 . . ?
C9A C8A C7A 119.0(7) . . ?
C9A C8A H8A 120.5 . . ?
C7A C8A H8A 120.5 . . ?
C10A C9A C8A 121.8(7) . . ?
C10A C9A H9A 119.1 . . ?
C8A C9A H9A 119.1 . . ?
C9A C10A C5A 119.2(6) . . ?
C9A C10A N3A 119.7(6) . . ?
C5A C10A N3A 121.0(5) . . ?
C12A C11A N3A 106.8(6) . . ?
C12A C11A H11A 126.6 . . ?
N3A C11A H11A 126.6 . . ?
C11A C12A N4A 107.6(5) . . ?
C11A C12A H12A 126.2 . . ?
N4A C12A H12A 126.2 . . ?
N4A C13A H13A 109.5 . . ?
N4A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
N4A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
N3A C14A N4A 104.4(5) . . ?
N3A C14A Ag2A 127.4(4) . . ?
N4A C14A Ag2A 127.8(4) . . ?
N5A C15A N6A 104.3(4) . . ?
N5A C15A Ag2A 131.9(4) . . ?
N6A C15A Ag2A 123.8(4) . . ?
N5A C16A H16A 109.5 . . ?
N5A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
N5A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C18A C17A N5A 107.4(5) . . ?
C18A C17A H17A 126.3 . . ?
N5A C17A H17A 126.3 . . ?
C17A C18A N6A 106.8(5) . . ?
C17A C18A H18A 126.6 . . ?
N6A C18A H18A 126.6 . . ?
C20A C19A C24A 119.9(5) . . ?
C20A C19A N6A 119.6(5) . . ?
C24A C19A N6A 120.4(5) . . ?
C19A C20A C21A 119.5(6) . . ?
C19A C20A H20A 120.2 . . ?
C21A C20A H20A 120.2 . . ?
C22A C21A C20A 120.0(6) . . ?
C22A C21A H21A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C21A C22A C23A 121.0(6) . . ?
C21A C22A H22A 119.5 . . ?
C23A C22A H22A 119.5 . . ?
C22A C23A C24A 119.2(6) . . ?
C22A C23A H23A 120.4 . . ?
C24A C23A H23A 120.4 . . ?
C19A C24A C23A 120.4(5) . . ?
C19A C24A N7A 119.7(5) . . ?
C23A C24A N7A 119.9(5) . . ?
C26A C25A N7A 106.4(5) . . ?
C26A C25A H25A 126.8 . . ?
N7A C25A H25A 126.8 . . ?
C25A C26A N8A 107.4(5) . . ?
C25A C26A H26A 126.3 . . ?
N8A C26A H26A 126.3 . . ?
N8A C27A H27A 109.5 . . ?
N8A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
N8A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
N7A C28A N8A 104.4(4) . . ?
N7A C28A Ag1A 127.0(4) . . ?
N8A C28A Ag1A 128.4(4) . . ?
C1A N1A C3A 110.6(5) . . ?
C1A N1A C2A 124.5(5) . . ?
C3A N1A C2A 124.8(5) . . ?
C1A N2A C4A 110.8(5) . . ?
C1A N2A C5A 123.5(4) . . ?
C4A N2A C5A 125.6(5) . . ?
C14A N3A C11A 110.7(5) . . ?
C14A N3A C10A 124.2(5) . . ?
C11A N3A C10A 124.8(5) . . ?
C14A N4A C12A 110.5(5) . . ?
C14A N4A C13A 125.0(5) . . ?
C12A N4A C13A 124.4(5) . . ?
C15A N5A C17A 111.2(5) . . ?
C15A N5A C16A 125.1(5) . . ?
C17A N5A C16A 123.7(5) . . ?
C15A N6A C18A 110.3(5) . . ?
C15A N6A C19A 123.5(4) . . ?
C18A N6A C19A 125.7(4) . . ?
C28A N7A C25A 111.2(5) . . ?
C28A N7A C24A 123.0(4) . . ?
C25A N7A C24A 125.8(5) . . ?
C28A N8A C26A 110.7(5) . . ?
C28A N8A C27A 124.6(4) . . ?
C26A N8A C27A 124.6(5) . . ?
C1A Ag1A C28A 175.8(2) . . ?
C1A Ag1A Ag2A 68.00(15) . . ?
C28A Ag1A Ag2A 114.76(14) . . ?
C15A Ag2A C14A 170.7(2) . . ?
C15A Ag2A Ag1A 69.19(13) . . ?
C14A Ag2A Ag1A 117.21(16) . . ?
N1B C1B N2B 103.8(4) . . ?
N1B C1B Ag1B 130.4(4) . . ?
N2B C1B Ag1B 125.8(4) . . ?
N1B C2B H2B1 109.5 . . ?
N1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
N1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C4B C3B N1B 107.8(5) . . ?
C4B C3B H3B 126.1 . . ?
N1B C3B H3B 126.1 . . ?
C3B C4B N2B 106.0(5) . . ?
C3B C4B H4B 127.0 . . ?
N2B C4B H4B 127.0 . . ?
C10B C5B C6B 120.1(5) . . ?
C10B C5B N2B 119.6(5) . . ?
C6B C5B N2B 120.3(5) . . ?
C7B C6B C5B 119.2(6) . . ?
C7B C6B H6B 120.4 . . ?
C5B C6B H6B 120.4 . . ?
C6B C7B C8B 120.9(6) . . ?
C6B C7B H7B 119.6 . . ?
C8B C7B H7B 119.6 . . ?
C9B C8B C7B 120.0(6) . . ?
C9B C8B H8B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C8B C9B C10B 119.8(6) . . ?
C8B C9B H9B 120.1 . . ?
C10B C9B H9B 120.1 . . ?
C9B C10B C5B 119.9(5) . . ?
C9B C10B N3B 118.6(5) . . ?
C5B C10B N3B 121.4(5) . . ?
C12B C11B N3B 106.0(5) . . ?
C12B C11B H11B 127.0 . . ?
N3B C11B H11B 127.0 . . ?
C11B C12B N4B 107.5(5) . . ?
C11B C12B H12B 126.2 . . ?
N4B C12B H12B 126.2 . . ?
N4B C13B H13D 109.5 . . ?
N4B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
N4B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
N4B C14B N3B 103.3(4) . . ?
N4B C14B Ag2B 128.9(4) . . ?
N3B C14B Ag2B 127.7(4) . . ?
N5B C15B N6B 103.9(4) . . ?
N5B C15B Ag2B 131.8(4) . . ?
N6B C15B Ag2B 124.2(4) . . ?
N5B C16B H16D 109.5 . . ?
N5B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
N5B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C18B C17B N5B 108.0(5) . . ?
C18B C17B H17B 126.0 . . ?
N5B C17B H17B 126.0 . . ?
C17B C18B N6B 105.2(5) . . ?
C17B C18B H18B 127.4 . . ?
N6B C18B H18B 127.4 . . ?
C20B C19B C24B 120.0(6) . . ?
C20B C19B N6B 120.3(5) . . ?
C24B C19B N6B 119.6(5) . . ?
C19B C20B C21B 118.7(6) . . ?
C19B C20B H20B 120.6 . . ?
C21B C20B H20B 120.6 . . ?
C22B C21B C20B 120.2(7) . . ?
C22B C21B H21B 119.9 . . ?
C20B C21B H21B 119.9 . . ?
C21B C22B C23B 121.4(7) . . ?
C21B C22B H22B 119.3 . . ?
C23B C22B H22B 119.3 . . ?
C24B C23B C22B 119.3(7) . . ?
C24B C23B H23B 120.3 . . ?
C22B C23B H23B 120.3 . . ?
C23B C24B C19B 120.3(6) . . ?
C23B C24B N7B 120.2(6) . . ?
C19B C24B N7B 119.4(5) . . ?
C26B C25B N7B 106.6(6) . . ?
C26B C25B H25B 126.7 . . ?
N7B C25B H25B 126.7 . . ?
C25B C26B N8B 107.2(6) . . ?
C25B C26B H26B 126.4 . . ?
N8B C26B H26B 126.4 . . ?
N8B C27B H27D 109.5 . . ?
N8B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
N8B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
N8B C28B N7B 103.7(5) . . ?
N8B C28B Ag1B 129.4(4) . . ?
N7B C28B Ag1B 126.9(4) . . ?
C1B N1B C3B 111.0(5) . . ?
C1B N1B C2B 123.6(5) . . ?
C3B N1B C2B 125.2(5) . . ?
C1B N2B C4B 111.4(4) . . ?
C1B N2B C5B 123.2(4) . . ?
C4B N2B C5B 125.3(4) . . ?
C14B N3B C11B 111.2(4) . . ?
C14B N3B C10B 123.7(4) . . ?
C11B N3B C10B 125.0(4) . . ?
C14B N4B C12B 111.9(4) . . ?
C14B N4B C13B 124.3(4) . . ?
C12B N4B C13B 123.7(4) . . ?
C15B N5B C17B 111.4(5) . . ?
C15B N5B C16B 124.3(5) . . ?
C17B N5B C16B 124.3(5) . . ?
C15B N6B C18B 111.5(5) . . ?
C15B N6B C19B 122.9(4) . . ?
C18B N6B C19B 125.0(5) . . ?
C28B N7B C25B 111.3(5) . . ?
C28B N7B C24B 122.8(5) . . ?
C25B N7B C24B 125.8(5) . . ?
C28B N8B C26B 111.2(6) . . ?
C28B N8B C27B 124.3(5) . . ?
C26B N8B C27B 124.5(6) . . ?
C28B Ag1B C1B 176.7(2) . . ?
C28B Ag1B Ag2B 114.79(14) . . ?
C1B Ag1B Ag2B 67.87(14) . . ?
C14B Ag2B C15B 171.5(2) . . ?
C14B Ag2B Ag1B 117.85(14) . . ?
C15B Ag2B Ag1B 68.71(14) . . ?

_refine_diff_density_max         1.059
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.102


_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# 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_comp1abis
_database_code_depnum_ccdc_archive 'CCDC 1433308'
_audit_update_record             
;
2016-04-21 deposited with the CCDC.
2016-05-06 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            'C16 H17 Ag2 F6 N4 O2 P'
_chemical_formula_weight         658.04

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'
Ag Ag -0.8971 1.1015 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P m c n'
_space_group_name_Hall           '-P 2n 2a'

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

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

_cell_length_a                   11.051(2)
_cell_length_b                   11.852(2)
_cell_length_c                   16.403(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2148.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      5
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5767
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'Bruker APEX II SADABS, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
__diffrn_source                  'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23142
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.120
_diffrn_reflns_theta_max         25.716
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2163
_reflns_number_gt                1745
_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       'APEX-II (2008)'
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.5'
_computing_publication_material  
'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659'
_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)+(0.0420P)²+2.7959P] 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         2163
_refine_ls_number_parameters     150
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0830
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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
C1 C 0.0835(3) 0.6554(3) 0.0432(2) 0.0314(8) Uani 1 1 d . . . . .
C2 C -0.0375(4) 0.6760(4) 0.1698(2) 0.0461(10) Uani 1 1 d . . . . .
H2A H -0.0815 0.6070 0.1555 0.069 Uiso 1 1 calc R U . . .
H2B H -0.0947 0.7325 0.1903 0.069 Uiso 1 1 calc R U . . .
H2C H 0.0224 0.6590 0.2121 0.069 Uiso 1 1 calc R U . . .
C3 C 0.0265(4) 0.8319(3) 0.0747(2) 0.0378(9) Uani 1 1 d . . . . .
H3 H -0.0090 0.8932 0.1033 0.045 Uiso 1 1 calc R U . . .
C4 C 0.0885(3) 0.8379(3) 0.0047(2) 0.0362(9) Uani 1 1 d . . . . .
H4 H 0.1054 0.9040 -0.0261 0.043 Uiso 1 1 calc R U . . .
C5 C 0.1874(3) 0.6940(3) -0.0857(2) 0.0307(8) Uani 1 1 d . . . . .
C6 C 0.1245(4) 0.6585(4) -0.1536(2) 0.0399(9) Uani 1 1 d . . . . .
H6 H 0.0385 0.6594 -0.1540 0.048 Uiso 1 1 calc R U . . .
C7 C 0.1883(4) 0.6213(4) -0.2216(2) 0.0436(10) Uani 1 1 d . . . . .
H7 H 0.1456 0.5957 -0.2684 0.052 Uiso 1 1 calc R U . . .
Ag Ag 0.11753(2) 0.48399(2) 0.04711(2) 0.03503(13) Uani 1 1 d . . . . .
N1 N 0.0239(3) 0.7200(3) 0.09758(19) 0.0333(7) Uani 1 1 d . . . . .
N2 N 0.1230(2) 0.7288(3) -0.01403(18) 0.0310(7) Uani 1 1 d . . . . .
P P 0.2500 0.48187(12) 0.28603(8) 0.0344(3) Uani 1 2 d S T P . .
F1 F 0.2500 0.5786(4) 0.2199(2) 0.0684(12) Uani 1 2 d S T P . .
F2 F 0.1489(5) 0.5450(4) 0.3352(2) 0.1327(18) Uani 1 1 d . . . . .
F3 F 0.1485(3) 0.4202(3) 0.2389(2) 0.1059(14) Uani 1 1 d . . . . .
F4 F 0.2500 0.3847(3) 0.3537(2) 0.0626(11) Uani 1 2 d S T P . .
C8 C 0.2500 0.2627(5) 0.0651(3) 0.0349(12) Uani 1 2 d S T P . .
C9 C 0.2500 0.1381(6) 0.0820(6) 0.068(2) Uani 1 2 d S T P . .
H9A H 0.2079 0.1234 0.1335 0.102 Uiso 0.5 1 calc R U P . .
H9B H 0.3336 0.1111 0.0859 0.102 Uiso 0.5 1 calc R U P . .
H9C H 0.2085 0.0985 0.0376 0.102 Uiso 0.5 1 calc R U P . .
O2 O 0.1501(3) 0.3092(2) 0.05856(19) 0.0485(8) 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
C1 N2 1.352(5) . ?
C1 N1 1.348(5) . ?
C1 Ag 2.067(4) . ?
C2 N1 1.462(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.340(6) . ?
C3 N1 1.378(5) . ?
C3 H3 0.9500 . ?
C4 N2 1.382(5) . ?
C4 H4 0.9500 . ?
C5 C5 1.383(7) 7_655 ?
C5 C6 1.379(5) . ?
C5 N2 1.436(5) . ?
C6 C7 1.391(6) . ?
C6 H6 0.9500 . ?
C7 C7 1.364(8) 7_655 ?
C7 H7 0.9500 . ?
Ag O2 2.111(3) . ?
Ag Ag 2.9279(8) 7_655 ?
Ag Ag 3.0462(7) 5_565 ?
P F3 1.546(3) 7_655 ?
P F3 1.546(3) . ?
P F2 1.568(3) . ?
P F2 1.568(3) 7_655 ?
P F1 1.579(4) . ?
P F4 1.599(4) . ?
C8 O2 1.239(4) . ?
C8 O2 1.239(4) 7_655 ?
C8 C9 1.503(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 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
N2 C1 N1 104.6(3) . . ?
N2 C1 Ag 126.6(3) . . ?
N1 C1 Ag 128.8(3) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 107.2(3) . . ?
C4 C3 H3 126.4 . . ?
N1 C3 H3 126.4 . . ?
C3 C4 N2 106.3(3) . . ?
C3 C4 H4 126.8 . . ?
N2 C4 H4 126.8 . . ?
C5 C5 C6 120.3(2) 7_655 . ?
C5 C5 N2 119.73(18) 7_655 . ?
C6 C5 N2 119.9(3) . . ?
C5 C6 C7 119.3(4) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C7 C7 C6 120.4(2) 7_655 . ?
C7 C7 H7 119.8 7_655 . ?
C6 C7 H7 119.8 . . ?
C1 Ag O2 176.63(14) . . ?
C1 Ag Ag 100.48(10) . 7_655 ?
O2 Ag Ag 80.19(8) . 7_655 ?
C1 Ag Ag 72.94(10) . 5_565 ?
O2 Ag Ag 108.23(8) . 5_565 ?
Ag Ag Ag 148.506(13) 7_655 5_565 ?
C1 N1 C3 110.8(3) . . ?
C1 N1 C2 124.1(3) . . ?
C3 N1 C2 125.0(3) . . ?
C1 N2 C4 111.1(3) . . ?
C1 N2 C5 122.9(3) . . ?
C4 N2 C5 126.0(3) . . ?
F3 P F3 93.0(4) 7_655 . ?
F3 P F2 178.8(3) 7_655 . ?
F3 P F2 88.1(3) . . ?
F3 P F2 88.1(3) 7_655 7_655 ?
F3 P F2 178.8(3) . 7_655 ?
F2 P F2 90.8(4) . 7_655 ?
F3 P F1 89.99(19) 7_655 . ?
F3 P F1 89.99(19) . . ?
F2 P F1 90.43(19) . . ?
F2 P F1 90.43(19) 7_655 . ?
F3 P F4 90.37(18) 7_655 . ?
F3 P F4 90.37(18) . . ?
F2 P F4 89.21(19) . . ?
F2 P F4 89.21(19) 7_655 . ?
F1 P F4 179.5(3) . . ?
O2 C8 O2 126.1(5) . 7_655 ?
O2 C8 C9 117.0(3) . . ?
O2 C8 C9 117.0(3) 7_655 . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 O2 Ag 126.6(3) . . ?

_refine_diff_density_max         0.928
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_comp1b
_database_code_depnum_ccdc_archive 'CCDC 1433309'
_audit_update_record             
;
2016-04-21 deposited with the CCDC.
2016-05-06 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            'C28 H28 Ag2 F12 N8 P2'
_chemical_formula_weight         982.26

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'
Ag Ag -0.8971 1.1015 '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                   8.4681(15)
_cell_length_b                   9.6928(17)
_cell_length_c                   12.056(2)
_cell_angle_alpha                87.014(3)
_cell_angle_beta                 84.837(3)
_cell_angle_gamma                67.882(3)
_cell_volume                     912.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      5
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    1.255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6561
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'Bruker APEX II SADABS, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13214
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.696
_diffrn_reflns_theta_max         28.655
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4684
_reflns_number_gt                3741
_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       'APEX-II (2008)'
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.5'
_computing_publication_material  
'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659'
_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)+(0.0719P)²+0.3359P] 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         4684
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1273
_refine_ls_wR_factor_gt          0.1174
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
C1 C 0.9404(4) 0.7903(4) 0.8081(3) 0.0392(7) Uani 1 1 d . . . . .
C2 C 1.1019(6) 0.6399(5) 0.6459(3) 0.0567(10) Uani 1 1 d . . . . .
H2A H 1.2038 0.5527 0.6337 0.085 Uiso 1 1 calc R U . . .
H2B H 1.0061 0.6219 0.6224 0.085 Uiso 1 1 calc R U . . .
H2C H 1.1146 0.7224 0.6038 0.085 Uiso 1 1 calc R U . . .
C3 C 1.1715(5) 0.5901(4) 0.8463(4) 0.0482(9) Uani 1 1 d . . . . .
H3 H 1.2693 0.5045 0.8361 0.058 Uiso 1 1 calc R U . . .
C4 C 1.0995(5) 0.6549(4) 0.9434(3) 0.0476(9) Uani 1 1 d . . . . .
H4 H 1.1375 0.6226 1.0137 0.057 Uiso 1 1 calc R U . . .
C5 C 0.8453(4) 0.8828(4) 0.9979(3) 0.0388(7) Uani 1 1 d . . . . .
C6 C 0.8062(4) 0.8310(4) 1.1026(3) 0.0405(8) Uani 1 1 d . . . . .
H6 H 0.8530 0.7301 1.1214 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6965(5) 0.9326(4) 1.1780(3) 0.0400(7) Uani 1 1 d . . . . .
C8 C 0.6250(5) 1.0824(4) 1.1515(3) 0.0469(9) Uani 1 1 d . . . . .
H8 H 0.5523 1.1493 1.2035 0.056 Uiso 1 1 calc R U . . .
C9 C 0.6628(5) 1.1321(4) 1.0466(3) 0.0476(9) Uani 1 1 d . . . . .
H9 H 0.6117 1.2323 1.0268 0.057 Uiso 1 1 calc R U . . .
C10 C 0.7771(5) 1.0324(4) 0.9703(3) 0.0445(8) Uani 1 1 d . . . . .
H10 H 0.8073 1.0666 0.9013 0.053 Uiso 1 1 calc R U . . .
C11 C 0.2265(6) 1.2203(5) 0.6474(4) 0.0562(11) Uani 1 1 d . . . . .
H11 H 0.1086 1.2617 0.6631 0.067 Uiso 1 1 calc R U . . .
C12 C 0.3143(6) 1.2457(5) 0.5564(4) 0.0568(11) Uani 1 1 d . . . . .
H12 H 0.2697 1.3092 0.4968 0.068 Uiso 1 1 calc R U . . .
C13 C 0.6245(6) 1.1601(5) 0.4891(3) 0.0577(11) Uani 1 1 d . . . . .
H13A H 0.5799 1.2225 0.4259 0.087 Uiso 1 1 calc R U . . .
H13B H 0.6967 1.1978 0.5246 0.087 Uiso 1 1 calc R U . . .
H13C H 0.6898 1.0604 0.4650 0.087 Uiso 1 1 calc R U . . .
C14 C 0.5042(5) 1.0826(4) 0.6648(3) 0.0388(7) Uani 1 1 d . . . . .
Ag Ag 0.72847(3) 0.93854(3) 0.73080(2) 0.04324(12) Uani 1 1 d . . . . .
F1 F 0.7951(7) 0.2724(5) 0.7436(7) 0.179(3) Uani 1 1 d . . . . .
F2 F 0.6050(5) 0.4633(8) 0.8490(3) 0.157(2) Uani 1 1 d . . . . .
F3 F 0.5469(5) 0.4255(7) 0.6772(5) 0.164(3) Uani 1 1 d . . . . .
F4 F 0.8576(5) 0.4544(6) 0.7815(3) 0.1122(14) Uani 1 1 d . . . . .
F5 F 0.7982(5) 0.4284(6) 0.6121(3) 0.1170(14) Uani 1 1 d . . . . .
F6 F 0.6139(8) 0.6120(4) 0.7131(4) 0.164(3) Uani 1 1 d . . . . .
N1 N 1.0730(4) 0.6745(3) 0.7648(3) 0.0408(7) Uani 1 1 d . . . . .
N2 N 0.9580(4) 0.7789(3) 0.9188(3) 0.0389(6) Uani 1 1 d . . . . .
N3 N 0.3440(4) 1.1207(3) 0.7139(2) 0.0425(7) Uani 1 1 d . . . . .
N4 N 0.4836(4) 1.1596(3) 0.5678(3) 0.0450(7) Uani 1 1 d . . . . .
P P 0.69806(14) 0.44297(12) 0.72929(9) 0.0504(3) 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
C1 N1 1.342(5) . ?
C1 N2 1.350(5) . ?
C1 Ag 2.092(4) . ?
C2 N1 1.467(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 N1 1.371(5) . ?
C3 C4 1.340(6) . ?
C3 H3 0.9300 . ?
C4 N2 1.383(5) . ?
C4 H4 0.9300 . ?
C5 C10 1.378(5) . ?
C5 C6 1.392(5) . ?
C5 N2 1.431(4) . ?
C6 C7 1.383(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.379(5) . ?
C7 N3 1.437(4) 2_677 ?
C8 C9 1.384(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.394(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.335(6) . ?
C11 N3 1.380(5) . ?
C11 H11 0.9300 . ?
C12 N4 1.376(5) . ?
C12 H12 0.9300 . ?
C13 N4 1.457(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N4 1.342(5) . ?
C14 N3 1.352(5) . ?
C14 Ag 2.086(4) . ?
F1 P 1.553(4) . ?
F2 P 1.565(4) . ?
F3 P 1.542(4) . ?
F4 P 1.583(4) . ?
F5 P 1.566(4) . ?
F6 P 1.530(4) . ?
N3 C7 1.437(4) 2_677 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 104.8(3) . . ?
N1 C1 Ag 129.1(3) . . ?
N2 C1 Ag 125.4(3) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 106.8(3) . . ?
N1 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
N2 C4 C3 106.7(3) . . ?
N2 C4 H4 126.7 . . ?
C3 C4 H4 126.7 . . ?
C10 C5 C6 120.7(3) . . ?
C10 C5 N2 120.0(3) . . ?
C6 C5 N2 119.2(3) . . ?
C7 C6 C5 118.6(3) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C8 C7 C6 121.6(3) . . ?
C8 C7 N3 119.7(3) . 2_677 ?
C6 C7 N3 118.7(3) . 2_677 ?
C7 C8 C9 119.2(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C5 C10 C9 119.6(3) . . ?
C5 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 N3 106.9(4) . . ?
C12 C11 H11 126.6 . . ?
N3 C11 H11 126.6 . . ?
C11 C12 N4 106.6(4) . . ?
C11 C12 H12 126.7 . . ?
N4 C12 H12 126.7 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 N3 104.4(3) . . ?
N4 C14 Ag 129.4(3) . . ?
N3 C14 Ag 126.2(2) . . ?
C14 Ag C1 175.16(13) . . ?
C1 N1 C3 111.3(3) . . ?
C1 N1 C2 123.7(3) . . ?
C3 N1 C2 125.0(3) . . ?
C1 N2 C4 110.5(3) . . ?
C1 N2 C5 123.9(3) . . ?
C4 N2 C5 125.6(3) . . ?
C14 N3 C11 110.7(3) . . ?
C14 N3 C7 124.3(3) . 2_677 ?
C11 N3 C7 125.0(3) . 2_677 ?
C14 N4 C12 111.4(3) . . ?
C14 N4 C13 123.9(3) . . ?
C12 N4 C13 124.6(3) . . ?
F3 P F6 89.4(4) . . ?
F3 P F1 93.6(4) . . ?
F6 P F1 176.2(3) . . ?
F3 P F2 92.7(3) . . ?
F6 P F2 87.5(3) . . ?
F1 P F2 94.7(4) . . ?
F3 P F5 90.7(3) . . ?
F6 P F5 91.0(3) . . ?
F1 P F5 86.6(3) . . ?
F2 P F5 176.3(3) . . ?
F3 P F4 177.8(3) . . ?
F6 P F4 92.7(3) . . ?
F1 P F4 84.3(3) . . ?
F2 P F4 88.2(2) . . ?
F5 P F4 88.5(2) . . ?

_refine_diff_density_max         1.013
_refine_diff_density_min         -0.554
_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_comp2a
_database_code_depnum_ccdc_archive 'CCDC 1433310'
_audit_update_record             
;
2016-04-21 deposited with the CCDC.
2016-05-06 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            'C30 H31 Au2 F12 N9 P2'
_chemical_formula_weight         1201.51

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'
Au Au -2.0133 8.8022 '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      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'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, 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, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.899(3)
_cell_length_b                   17.022(5)
_cell_length_c                   17.781(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3904.2(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      5
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.044
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    7.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3729
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Bruker APEX II SADABS, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30846
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.981
_diffrn_reflns_theta_max         30.611
_diffrn_reflns_theta_full        25.242
_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             3213
_reflns_number_gt                2638
_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       'APEX-II (2008)'
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.5'
_computing_publication_material  
'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659'
_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)+(0.0404P)²+6.1703P] 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         3213
_refine_ls_number_parameters     140
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0845
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.003
_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
C1 C 0.6558(4) 0.5113(2) 0.8585(2) 0.0438(8) Uani 1 1 d . . . . .
C2 C 0.6749(4) 0.3929(3) 0.9398(3) 0.0688(13) Uani 1 1 d . . . . .
H2A H 0.6063 0.4049 0.9572 0.103 Uiso 1 1 calc R U . . .
H2B H 0.7190 0.3825 0.9821 0.103 Uiso 1 1 calc R U . . .
H2C H 0.6726 0.3474 0.9079 0.103 Uiso 1 1 calc R U . . .
C3 C 0.8184(4) 0.4796(3) 0.8931(3) 0.0616(12) Uani 1 1 d . . . . .
H3 H 0.8734 0.4527 0.9151 0.074 Uiso 1 1 calc R U . . .
C4 C 0.8249(3) 0.5455(3) 0.8512(2) 0.0588(11) Uani 1 1 d . . . . .
H4 H 0.8849 0.5731 0.8393 0.071 Uiso 1 1 calc R U . . .
C5 C 0.6966(3) 0.6333(2) 0.78915(19) 0.0397(7) Uani 1 1 d . . . . .
C6 C 0.6717(4) 0.7007(3) 0.8279(2) 0.0557(10) Uani 1 1 d . . . . .
H6 H 0.6719 0.7010 0.8802 0.067 Uiso 1 1 calc R U . . .
C7 C 0.6462(4) 0.7682(3) 0.7882(3) 0.0672(12) Uani 1 1 d . . . . .
H7 H 0.6290 0.8138 0.8141 0.081 Uiso 1 1 calc R U . . .
Au Au 0.5000 0.51276(2) 0.85282(2) 0.04369(8) Uani 1 2 d S T P . .
N1 N 0.7160(3) 0.4598(2) 0.89737(18) 0.0485(7) Uani 1 1 d . . . . .
N2 N 0.7251(2) 0.56368(19) 0.82956(17) 0.0417(6) Uani 1 1 d . . . . .
P P 1.0000 0.29979(9) 1.00946(8) 0.0470(3) Uani 1 2 d S T P . .
F1 F 1.0000 0.2628(4) 1.0879(3) 0.167(3) Uani 1 2 d S T P . .
F2 F 1.1192(3) 0.3002(3) 1.0055(3) 0.154(3) Uani 1 1 d . . . . .
F3 F 1.0000 0.3870(3) 1.0407(3) 0.0901(14) Uani 1 2 d S T P . .
F4 F 1.0000 0.3361(4) 0.9280(3) 0.130(2) Uani 1 2 d S T P . .
F5 F 1.0000 0.2135(2) 0.9762(3) 0.0859(13) Uani 1 2 d S T P . .
N1S N 0.5000 0.1586(6) 0.7500 0.076(2) Uani 1 4 d S T P . .
C1S C 0.5000 0.2231(7) 0.7500 0.073(3) Uani 1 4 d S T P . .
C2S C 0.5000 0.3087(9) 0.7500 0.192(12) Uani 1 4 d S T 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
C1 N1 1.359(5) . ?
C1 N2 1.363(5) . ?
C1 Au 2.013(5) . ?
C2 N1 1.466(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.349(7) . ?
C3 N1 1.366(6) . ?
C3 H3 0.9300 . ?
C4 N2 1.379(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(5) . ?
C5 C5 1.392(7) 10_557 ?
C5 N2 1.434(4) . ?
C6 C7 1.388(6) . ?
C6 H6 0.9300 . ?
C7 C7 1.359(9) 10_557 ?
C7 H7 0.9300 . ?
Au C1 2.013(5) 11_655 ?
P F1 1.530(5) . ?
P F2 1.540(4) . ?
P F2 1.540(4) 11_755 ?
P F4 1.576(5) . ?
P F5 1.584(5) . ?
P F3 1.585(4) . ?
N1S C1S 1.098(14) . ?
C1S C2S 1.456(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 103.9(4) . . ?
N1 C1 Au 127.1(3) . . ?
N2 C1 Au 128.9(3) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 107.2(4) . . ?
C4 C3 H3 126.4 . . ?
N1 C3 H3 126.4 . . ?
C3 C4 N2 106.4(4) . . ?
C3 C4 H4 126.8 . . ?
N2 C4 H4 126.8 . . ?
C6 C5 C5 120.0(2) . 10_557 ?
C6 C5 N2 119.9(3) . . ?
C5 C5 N2 120.07(19) 10_557 . ?
C5 C6 C7 119.4(4) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C7 C7 C6 120.6(2) 10_557 . ?
C7 C7 H7 119.7 10_557 . ?
C6 C7 H7 119.7 . . ?
C1 Au C1 174.1(2) 11_655 . ?
C1 N1 C3 111.4(3) . . ?
C1 N1 C2 123.9(4) . . ?
C3 N1 C2 124.7(4) . . ?
C1 N2 C4 111.1(3) . . ?
C1 N2 C5 124.1(3) . . ?
C4 N2 C5 124.5(3) . . ?
F1 P F2 92.5(2) . . ?
F1 P F2 92.5(2) . 11_755 ?
F2 P F2 174.7(4) . 11_755 ?
F1 P F4 178.8(4) . . ?
F2 P F4 87.5(2) . . ?
F2 P F4 87.5(2) 11_755 . ?
F1 P F5 87.6(3) . . ?
F2 P F5 89.24(18) . . ?
F2 P F5 89.24(18) 11_755 . ?
F4 P F5 91.2(3) . . ?
F1 P F3 93.8(4) . . ?
F2 P F3 90.70(18) . . ?
F2 P F3 90.70(18) 11_755 . ?
F4 P F3 87.4(3) . . ?
F5 P F3 178.6(3) . . ?
N1S C1S C2S 180.0 . . ?

_refine_diff_density_max         1.222
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.126

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

data_comp2b
_database_code_depnum_ccdc_archive 'CCDC 1433311'
_audit_update_record             
;
2016-04-21 deposited with the CCDC.
2016-05-06 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            'C28 H28 Au2 F12 N8 P2'
_chemical_formula_weight         1160.46

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'
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                   8.4370(12)
_cell_length_b                   9.9060(13)
_cell_length_c                   11.9510(15)
_cell_angle_alpha                86.876(2)
_cell_angle_beta                 84.808(2)
_cell_angle_gamma                66.637(2)
_cell_volume                     913.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      5
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    8.208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2772
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Bruker APEX II SADABS, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13770
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.711
_diffrn_reflns_theta_max         30.839
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5589
_reflns_number_gt                4743
_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       'APEX-II (2008)'
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.5'
_computing_publication_material  
'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659'
_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)+(0.0614P)²+0.0678P] 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         5589
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_restrained_S_all      0.932
_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
C1 C 0.0133(6) 1.0777(5) 0.1639(4) 0.0394(9) Uani 1 1 d . . . . .
C2 C 0.1391(8) 1.1500(7) -0.0117(4) 0.0584(13) Uani 1 1 d . . . . .
H2A H 0.1799 1.2224 0.0086 0.088 Uiso 1 1 calc R U . . .
H2B H 0.1009 1.1712 -0.0863 0.088 Uiso 1 1 calc R U . . .
H2C H 0.2313 1.0542 -0.0092 0.088 Uiso 1 1 calc R U . . .
C3 C -0.1739(8) 1.2434(6) 0.0538(5) 0.0563(13) Uani 1 1 d . . . . .
H3 H -0.2163 1.3064 -0.0069 0.068 Uiso 1 1 calc R U . . .
C4 C -0.2664(7) 1.2237(6) 0.1446(5) 0.0578(14) Uani 1 1 d . . . . .
H4 H -0.3856 1.2702 0.1596 0.069 Uiso 1 1 calc R U . . .
C5 C -0.1947(6) 1.0680(5) 0.3204(4) 0.0399(9) Uani 1 1 d . . . . .
C6 C -0.1299(6) 0.9181(5) 0.3464(4) 0.0463(10) Uani 1 1 d . . . . .
H6 H -0.0593 0.8506 0.2934 0.056 Uiso 1 1 calc R U . . .
C7 C -0.1710(7) 0.8701(5) 0.4513(5) 0.0481(11) Uani 1 1 d . . . . .
H7 H -0.1236 0.7703 0.4698 0.058 Uiso 1 1 calc R U . . .
C8 C -0.2828(6) 0.9695(5) 0.5298(4) 0.0441(10) Uani 1 1 d . . . . .
H8 H -0.3146 0.9368 0.5992 0.053 Uiso 1 1 calc R U . . .
C9 C -0.3459(6) 1.1196(5) 0.5017(4) 0.0398(9) Uani 1 1 d . . . . .
C10 C -0.3022(5) 1.1708(5) 0.3980(4) 0.0403(9) Uani 1 1 d . . . . .
H10 H -0.3436 1.2710 0.3809 0.048 Uiso 1 1 calc R U . . .
C11 C -0.6010(6) 1.3489(6) 0.5572(4) 0.0480(11) Uani 1 1 d . . . . .
H11 H -0.6393 1.3814 0.4862 0.058 Uiso 1 1 calc R U . . .
C12 C -0.6727(6) 1.4127(6) 0.6563(5) 0.0502(11) Uani 1 1 d . . . . .
H12 H -0.7728 1.4974 0.6670 0.060 Uiso 1 1 calc R U . . .
C13 C -0.5992(7) 1.3648(6) 0.8578(4) 0.0553(12) Uani 1 1 d . . . . .
H13A H -0.5561 1.2757 0.9021 0.083 Uiso 1 1 calc R U . . .
H13B H -0.7210 1.4162 0.8768 0.083 Uiso 1 1 calc R U . . .
H13C H -0.5396 1.4260 0.8727 0.083 Uiso 1 1 calc R U . . .
C14 C -0.4367(6) 1.2138(6) 0.6944(4) 0.0406(9) Uani 1 1 d . . . . .
N1 N -0.0040(5) 1.1533(4) 0.0666(3) 0.0435(8) Uani 1 1 d . . . . .
N2 N -0.1506(5) 1.1205(4) 0.2125(3) 0.0438(8) Uani 1 1 d . . . . .
N3 N -0.4577(5) 1.2242(4) 0.5837(3) 0.0402(8) Uani 1 1 d . . . . .
N4 N -0.5703(5) 1.3293(4) 0.7389(3) 0.0423(8) Uani 1 1 d . . . . .
F1 F 0.3113(9) 1.2718(7) 0.2411(10) 0.191(5) Uani 1 1 d . . . . .
F2 F 0.0878(11) 1.6047(6) 0.2131(7) 0.164(4) Uani 1 1 d . . . . .
F3 F 0.2954(8) 1.4291(8) 0.1119(5) 0.128(2) Uani 1 1 d . . . . .
F4 F 0.0543(7) 1.4033(10) 0.1850(8) 0.172(4) Uani 1 1 d . . . . .
F5 F 0.1042(7) 1.4560(11) 0.3515(5) 0.156(3) Uani 1 1 d . . . . .
F6 F 0.3479(7) 1.4662(9) 0.2791(5) 0.123(2) Uani 1 1 d . . . . .
P P 0.19589(18) 1.43966(14) 0.23008(12) 0.0515(3) Uani 1 1 d . . . . .
Au Au 0.23044(2) 0.93269(2) 0.22949(2) 0.03928(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
C1 N1 1.335(6) . ?
C1 N2 1.359(6) . ?
C1 Au 2.021(5) . ?
C2 N1 1.450(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.330(8) . ?
C3 N1 1.372(7) . ?
C3 H3 0.9300 . ?
C4 N2 1.386(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(6) . ?
C5 C10 1.392(6) . ?
C5 N2 1.437(6) . ?
C6 C7 1.380(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.394(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.399(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.388(6) . ?
C9 N3 1.447(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.348(7) . ?
C11 N3 1.389(6) . ?
C11 H11 0.9300 . ?
C12 N4 1.379(7) . ?
C12 H12 0.9300 . ?
C13 N4 1.458(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N4 1.341(6) . ?
C14 N3 1.343(6) . ?
C14 Au 2.025(5) 2_576 ?
F1 P 1.564(6) . ?
F2 P 1.536(5) . ?
F3 P 1.563(5) . ?
F4 P 1.525(5) . ?
F5 P 1.567(6) . ?
F6 P 1.574(5) . ?
Au C14 2.025(5) 2_576 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 104.6(4) . . ?
N1 C1 Au 129.3(3) . . ?
N2 C1 Au 126.1(3) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 107.1(5) . . ?
C4 C3 H3 126.4 . . ?
N1 C3 H3 126.4 . . ?
C3 C4 N2 106.6(5) . . ?
C3 C4 H4 126.7 . . ?
N2 C4 H4 126.7 . . ?
C6 C5 C10 121.2(4) . . ?
C6 C5 N2 120.5(4) . . ?
C10 C5 N2 118.3(4) . . ?
C5 C6 C7 119.6(4) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 120.8(4) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C9 118.4(4) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C10 C9 C8 121.8(4) . . ?
C10 C9 N3 119.2(4) . . ?
C8 C9 N3 119.0(4) . . ?
C9 C10 C5 118.1(4) . . ?
C9 C10 H10 120.9 . . ?
C5 C10 H10 120.9 . . ?
C12 C11 N3 105.3(4) . . ?
C12 C11 H11 127.4 . . ?
N3 C11 H11 127.4 . . ?
C11 C12 N4 107.5(4) . . ?
C11 C12 H12 126.3 . . ?
N4 C12 H12 126.3 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 N3 105.0(4) . . ?
N4 C14 Au 128.6(4) . 2_576 ?
N3 C14 Au 126.1(3) . 2_576 ?
C1 N1 C3 111.4(4) . . ?
C1 N1 C2 124.5(4) . . ?
C3 N1 C2 123.9(5) . . ?
C1 N2 C4 110.2(4) . . ?
C1 N2 C5 124.3(4) . . ?
C4 N2 C5 125.5(4) . . ?
C14 N3 C11 111.5(4) . . ?
C14 N3 C9 124.7(4) . . ?
C11 N3 C9 123.8(4) . . ?
C14 N4 C12 110.7(4) . . ?
C14 N4 C13 124.5(4) . . ?
C12 N4 C13 124.7(4) . . ?
F4 P F2 90.3(5) . . ?
F4 P F5 90.8(5) . . ?
F2 P F5 86.7(5) . . ?
F4 P F3 93.1(4) . . ?
F2 P F3 92.2(4) . . ?
F5 P F3 175.9(4) . . ?
F4 P F1 90.1(5) . . ?
F2 P F1 176.9(4) . . ?
F5 P F1 96.3(5) . . ?
F3 P F1 84.7(5) . . ?
F4 P F6 176.2(4) . . ?
F2 P F6 93.4(5) . . ?
F5 P F6 88.7(4) . . ?
F3 P F6 87.4(4) . . ?
F1 P F6 86.2(4) . . ?
C1 Au C14 175.68(16) . 2_576 ?

_refine_diff_density_max         2.641
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.151

####################################################################### 
# 
# 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_comp5a
_database_code_depnum_ccdc_archive 'CCDC 1433312'
_audit_update_record             
;
2016-04-21 deposited with the CCDC.
2016-05-06 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            'C26 H31 Cl F6 N5 P Ru'
_chemical_formula_weight         695.05

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P 21 n b'
_space_group_name_Hall           'P -2bc 2a'

_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+1/2, -y, -z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   8.6870(10)
_cell_length_b                   12.6406(15)
_cell_length_c                   26.391(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2898.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      5
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6511
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'Bruker APEX II SADABS, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44263
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.786
_diffrn_reflns_theta_max         30.055
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8478
_reflns_number_gt                7016
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.884
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_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       'APEX-II (2008)'
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.5'
_computing_publication_material  
'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659'
_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)+(0.0571P)²+0.9914P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2868 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8478
_refine_ls_number_parameters     367
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1151
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
C1 C 0.8931(6) 0.6421(4) 0.26194(18) 0.0374(10) Uani 1 1 d . . . . .
C2 C 0.7653(10) 0.7010(6) 0.1811(2) 0.063(2) Uani 1 1 d . . . . .
H2A H 0.7373 0.6536 0.1542 0.095 Uiso 1 1 calc R U . . .
H2B H 0.7988 0.7671 0.1669 0.095 Uiso 1 1 calc R U . . .
H2C H 0.6779 0.7128 0.2026 0.095 Uiso 1 1 calc R U . . .
C3 C 1.0146(8) 0.6091(5) 0.1878(2) 0.0510(15) Uani 1 1 d . . . . .
H3 H 1.0360 0.6086 0.1533 0.061 Uiso 1 1 calc R U . . .
C4 C 1.1007(8) 0.5652(5) 0.2239(2) 0.0510(14) Uani 1 1 d . . . . .
H4 H 1.1925 0.5284 0.2197 0.061 Uiso 1 1 calc R U . . .
C5 C 1.0693(6) 0.5330(5) 0.31503(18) 0.0396(11) Uani 1 1 d . . . . .
C6 C 1.1021(7) 0.4257(5) 0.3113(2) 0.0500(13) Uani 1 1 d . . . . .
H6 H 1.0864 0.3904 0.2808 0.060 Uiso 1 1 calc R U . . .
C7 C 1.1576(8) 0.3717(5) 0.3526(3) 0.0641(17) Uani 1 1 d . . . . .
H7 H 1.1801 0.3000 0.3498 0.077 Uiso 1 1 calc R U . . .
C8 C 1.1806(7) 0.4224(6) 0.3984(3) 0.0608(16) Uani 1 1 d . . . . .
H8 H 1.2202 0.3859 0.4261 0.073 Uiso 1 1 calc R U . . .
C9 C 1.1434(7) 0.5286(6) 0.4022(2) 0.0539(14) Uani 1 1 d . . . . .
H9 H 1.1555 0.5627 0.4331 0.065 Uiso 1 1 calc R U . . .
C10 C 1.0886(6) 0.5852(4) 0.3612(2) 0.0426(11) Uani 1 1 d . . . . .
C11 C 1.1407(7) 0.7566(6) 0.4007(2) 0.0546(15) Uani 1 1 d . . . . .
H11 H 1.2382 0.7408 0.4132 0.066 Uiso 1 1 calc R U . . .
C12 C 1.0588(8) 0.8437(6) 0.4106(2) 0.0563(15) Uani 1 1 d . . . . .
H12 H 1.0895 0.9005 0.4306 0.068 Uiso 1 1 calc R U . . .
C13 C 0.7960(7) 0.9095(4) 0.3933(2) 0.0530(14) Uani 1 1 d . . . . .
H13A H 0.7273 0.9072 0.3648 0.079 Uiso 1 1 calc R U . . .
H13B H 0.8384 0.9794 0.3964 0.079 Uiso 1 1 calc R U . . .
H13C H 0.7406 0.8920 0.4236 0.079 Uiso 1 1 calc R U . . .
C14 C 0.9126(7) 0.7410(4) 0.35871(18) 0.0378(11) Uani 1 1 d . . . . .
C15 C 0.6469(6) 0.5717(4) 0.36758(19) 0.0382(10) Uani 1 1 d . . . . .
C16 C 0.5815(6) 0.6709(4) 0.3811(2) 0.0390(11) Uani 1 1 d . . . . .
H16 H 0.5914 0.6949 0.4143 0.047 Uiso 1 1 calc R U . . .
C17 C 0.5040(7) 0.7323(5) 0.3464(2) 0.0468(13) Uani 1 1 d . . . . .
H17 H 0.4672 0.7984 0.3561 0.056 Uiso 1 1 calc R U . . .
C18 C 0.4784(7) 0.6955(5) 0.2948(3) 0.0512(14) Uani 1 1 d . . . . .
C19 C 0.5379(7) 0.5983(5) 0.2815(2) 0.0469(13) Uani 1 1 d . . . . .
H19 H 0.5201 0.5716 0.2492 0.056 Uiso 1 1 calc R U . . .
C20 C 0.6263(7) 0.5385(4) 0.3167(2) 0.0429(12) Uani 1 1 d . . . . .
H20 H 0.6720 0.4758 0.3060 0.051 Uiso 1 1 calc R U . . .
C21 C 0.3893(9) 0.7642(7) 0.2590(3) 0.074(2) Uani 1 1 d . . . . .
H21A H 0.3963 0.7359 0.2254 0.111 Uiso 1 1 calc R U . . .
H21B H 0.4312 0.8345 0.2595 0.111 Uiso 1 1 calc R U . . .
H21C H 0.2834 0.7664 0.2693 0.111 Uiso 1 1 calc R U . . .
C22 C 0.7226(8) 0.4986(4) 0.40576(19) 0.0457(11) Uani 1 1 d . . . . .
H22 H 0.8104 0.4647 0.3891 0.055 Uiso 1 1 calc R U . . .
C23 C 0.7815(9) 0.5529(6) 0.4530(2) 0.0650(18) Uani 1 1 d . . . . .
H23A H 0.8426 0.6130 0.4435 0.097 Uiso 1 1 calc R U . . .
H23B H 0.8435 0.5043 0.4721 0.097 Uiso 1 1 calc R U . . .
H23C H 0.6960 0.5757 0.4732 0.097 Uiso 1 1 calc R U . . .
C24 C 0.6059(9) 0.4117(6) 0.4192(3) 0.079(2) Uani 1 1 d . . . . .
H24A H 0.6546 0.3596 0.4403 0.118 Uiso 1 1 calc R U . . .
H24B H 0.5695 0.3788 0.3887 0.118 Uiso 1 1 calc R U . . .
H24C H 0.5206 0.4425 0.4371 0.118 Uiso 1 1 calc R U . . .
C25 C 0.9161(11) 0.9270(10) 0.6107(4) 0.097(3) Uani 1 1 d . . . . .
C26 C 0.9279(13) 0.8841(9) 0.5598(4) 0.100(3) Uani 1 1 d . . . . .
H26A H 0.8718 0.8188 0.5579 0.150 Uiso 1 1 calc R U . . .
H26B H 1.0341 0.8715 0.5518 0.150 Uiso 1 1 calc R U . . .
H26C H 0.8856 0.9337 0.5361 0.150 Uiso 1 1 calc R U . . .
Cl Cl 0.76593(19) 0.86498(11) 0.27442(5) 0.0559(4) Uani 1 1 d . . . . .
F1 F 0.9491(8) 0.6454(4) -0.04106(18) 0.1008(17) Uani 1 1 d . . . . .
F2 F 1.1240(7) 0.7257(5) 0.0052(2) 0.1073(19) Uani 1 1 d . . . . .
F3 F 0.8891(9) 0.7904(4) -0.0019(2) 0.112(2) Uani 1 1 d . . . . .
F4 F 1.0286(8) 0.5716(5) 0.0320(3) 0.132(3) Uani 1 1 d . . . . .
F5 F 0.9645(13) 0.7191(8) 0.0712(2) 0.179(4) Uani 1 1 d . . . . .
F6 F 0.7939(7) 0.6361(7) 0.0254(3) 0.158(3) Uani 1 1 d . . . . .
N1 N 0.8888(6) 0.6551(4) 0.21034(16) 0.0473(11) Uani 1 1 d . . . . .
N2 N 1.0238(5) 0.5862(4) 0.26969(15) 0.0407(9) Uani 1 1 d . . . . .
N3 N 1.0532(6) 0.6942(3) 0.36833(18) 0.0414(10) Uani 1 1 d . . . . .
N4 N 0.9205(6) 0.8335(4) 0.38576(18) 0.0461(10) Uani 1 1 d . . . . .
N5 N 0.9047(13) 0.9607(12) 0.6500(4) 0.146(5) Uani 1 1 d . . . . .
P P 0.9572(2) 0.68123(14) 0.01608(7) 0.0567(4) Uani 1 1 d . . . . .
Ru1 Ru 0.73466(7) 0.69376(2) 0.31397(2) 0.03230(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.353(7) . ?
C1 N1 1.372(6) . ?
C1 Ru1 2.051(5) . ?
C2 N1 1.444(9) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.332(9) . ?
C3 N1 1.374(8) . ?
C3 H3 0.9300 . ?
C4 N2 1.406(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(8) . ?
C5 C10 1.396(7) . ?
C5 N2 1.428(7) . ?
C6 C7 1.374(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.383(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.381(8) . ?
C9 H9 0.9300 . ?
C10 N3 1.424(7) . ?
C11 C12 1.337(9) . ?
C11 N3 1.390(7) . ?
C11 H11 0.9300 . ?
C12 N4 1.375(8) . ?
C12 H12 0.9300 . ?
C13 N4 1.460(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N4 1.372(7) . ?
C14 N3 1.381(7) . ?
C14 Ru1 2.035(5) . ?
C15 C20 1.419(7) . ?
C15 C16 1.422(7) . ?
C15 C22 1.517(7) . ?
C15 Ru1 2.228(5) . ?
C16 C17 1.377(8) . ?
C16 Ru1 2.235(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.457(9) . ?
C17 Ru1 2.233(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.377(9) . ?
C18 C21 1.498(9) . ?
C18 Ru1 2.283(6) . ?
C19 C20 1.422(8) . ?
C19 Ru1 2.261(6) . ?
C19 H19 0.9300 . ?
C20 Ru1 2.177(5) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.512(8) . ?
C22 C24 1.536(9) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 N5 1.126(14) . ?
C25 C26 1.451(15) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
Cl Ru1 2.4182(13) . ?
F1 P 1.576(5) . ?
F2 P 1.580(6) . ?
F3 P 1.575(5) . ?
F4 P 1.575(6) . ?
F5 P 1.534(6) . ?
F6 P 1.549(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 103.6(4) . . ?
N2 C1 Ru1 128.9(4) . . ?
N1 C1 Ru1 127.4(4) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 108.2(5) . . ?
C4 C3 H3 125.9 . . ?
N1 C3 H3 125.9 . . ?
C3 C4 N2 105.6(5) . . ?
C3 C4 H4 127.2 . . ?
N2 C4 H4 127.2 . . ?
C6 C5 C10 119.9(5) . . ?
C6 C5 N2 117.2(5) . . ?
C10 C5 N2 122.9(5) . . ?
C7 C6 C5 120.0(6) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 121.0(6) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 118.5(6) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C10 C9 C8 121.8(6) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C5 118.7(5) . . ?
C9 C10 N3 118.2(5) . . ?
C5 C10 N3 123.1(5) . . ?
C12 C11 N3 107.3(5) . . ?
C12 C11 H11 126.4 . . ?
N3 C11 H11 126.4 . . ?
C11 C12 N4 107.1(5) . . ?
C11 C12 H12 126.4 . . ?
N4 C12 H12 126.4 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 N3 103.0(5) . . ?
N4 C14 Ru1 126.2(4) . . ?
N3 C14 Ru1 130.8(4) . . ?
C20 C15 C16 116.6(5) . . ?
C20 C15 C22 120.2(5) . . ?
C16 C15 C22 122.9(5) . . ?
C20 C15 Ru1 69.3(3) . . ?
C16 C15 Ru1 71.7(3) . . ?
C22 C15 Ru1 134.1(4) . . ?
C17 C16 C15 121.7(5) . . ?
C17 C16 Ru1 72.0(3) . . ?
C15 C16 Ru1 71.1(3) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
Ru1 C16 H16 130.5 . . ?
C16 C17 C18 121.1(5) . . ?
C16 C17 Ru1 72.1(3) . . ?
C18 C17 Ru1 73.0(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
Ru1 C17 H17 127.5 . . ?
C19 C18 C17 117.7(5) . . ?
C19 C18 C21 123.4(6) . . ?
C17 C18 C21 118.9(6) . . ?
C19 C18 Ru1 71.5(3) . . ?
C17 C18 Ru1 69.3(3) . . ?
C21 C18 Ru1 130.4(5) . . ?
C18 C19 C20 120.7(5) . . ?
C18 C19 Ru1 73.3(3) . . ?
C20 C19 Ru1 68.2(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
Ru1 C19 H19 131.9 . . ?
C15 C20 C19 121.9(5) . . ?
C15 C20 Ru1 73.1(3) . . ?
C19 C20 Ru1 74.5(3) . . ?
C15 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
Ru1 C20 H20 125.0 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C15 114.7(5) . . ?
C23 C22 C24 111.0(6) . . ?
C15 C22 C24 107.6(6) . . ?
C23 C22 H22 107.8 . . ?
C15 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
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 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C26 179.0(13) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C1 N1 C3 110.9(5) . . ?
C1 N1 C2 126.9(5) . . ?
C3 N1 C2 122.0(5) . . ?
C1 N2 C4 111.6(5) . . ?
C1 N2 C5 127.2(4) . . ?
C4 N2 C5 120.0(5) . . ?
C14 N3 C11 110.7(5) . . ?
C14 N3 C10 125.5(5) . . ?
C11 N3 C10 120.8(5) . . ?
C14 N4 C12 111.8(5) . . ?
C14 N4 C13 126.5(5) . . ?
C12 N4 C13 121.3(5) . . ?
F5 P F6 90.1(5) . . ?
F5 P F1 178.5(4) . . ?
F6 P F1 90.3(4) . . ?
F5 P F3 91.6(5) . . ?
F6 P F3 91.5(5) . . ?
F1 P F3 86.9(3) . . ?
F5 P F4 90.3(5) . . ?
F6 P F4 89.7(4) . . ?
F1 P F4 91.2(4) . . ?
F3 P F4 177.8(4) . . ?
F5 P F2 91.3(5) . . ?
F6 P F2 178.5(5) . . ?
F1 P F2 88.3(4) . . ?
F3 P F2 88.8(4) . . ?
F4 P F2 90.0(3) . . ?
C14 Ru1 C1 88.4(2) . . ?
C14 Ru1 C20 125.0(2) . . ?
C1 Ru1 C20 91.4(2) . . ?
C14 Ru1 C15 95.4(2) . . ?
C1 Ru1 C15 115.8(2) . . ?
C20 Ru1 C15 37.57(19) . . ?
C14 Ru1 C17 113.3(2) . . ?
C1 Ru1 C17 158.2(2) . . ?
C20 Ru1 C17 78.2(2) . . ?
C15 Ru1 C17 66.4(2) . . ?
C14 Ru1 C16 91.7(2) . . ?
C1 Ru1 C16 152.8(2) . . ?
C20 Ru1 C16 66.4(2) . . ?
C15 Ru1 C16 37.16(18) . . ?
C17 Ru1 C16 35.9(2) . . ?
C14 Ru1 C19 162.0(2) . . ?
C1 Ru1 C19 94.8(2) . . ?
C20 Ru1 C19 37.3(2) . . ?
C15 Ru1 C19 67.2(2) . . ?
C17 Ru1 C19 65.4(2) . . ?
C16 Ru1 C19 77.4(2) . . ?
C14 Ru1 C18 150.1(2) . . ?
C1 Ru1 C18 120.6(2) . . ?
C20 Ru1 C18 66.1(2) . . ?
C15 Ru1 C18 79.3(2) . . ?
C17 Ru1 C18 37.6(2) . . ?
C16 Ru1 C18 66.2(2) . . ?
C19 Ru1 C18 35.3(2) . . ?
C14 Ru1 Cl 84.41(16) . . ?
C1 Ru1 Cl 85.43(16) . . ?
C20 Ru1 Cl 150.36(16) . . ?
C15 Ru1 Cl 158.81(13) . . ?
C17 Ru1 Cl 94.09(17) . . ?
C16 Ru1 Cl 121.67(14) . . ?
C19 Ru1 Cl 113.50(16) . . ?
C18 Ru1 Cl 90.30(16) . . ?

_refine_diff_density_max         0.916
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.069

