# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

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

data_8
_database_code_depnum_ccdc_archive 'CCDC 1561207'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-04-16 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            'C40 H46 Ag3 F18 N10 P3'
_chemical_formula_weight         1425.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.417(3)
_cell_length_b                   17.147(3)
_cell_length_c                   17.717(3)
_cell_angle_alpha                85.669(4)
_cell_angle_beta                 64.721(4)
_cell_angle_gamma                67.499(4)
_cell_volume                     3891.0(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6046
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      25.73

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.880
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29026
_diffrn_reflns_av_unetI/netI     0.1876
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.305
_diffrn_reflns_theta_max         27.626
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             17876
_reflns_number_gt                9597
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1282P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17876
_refine_ls_number_parameters     671
_refine_ls_number_restraints     396
_refine_ls_R_factor_all          0.1629
_refine_ls_R_factor_gt           0.0942
_refine_ls_wR_factor_ref         0.2768
_refine_ls_wR_factor_gt          0.2509
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.52145(6) 0.76035(4) 0.37192(5) 0.0269(2) Uani 1 1 d . . . . .
Ag2 Ag 0.63754(6) 0.84001(5) 0.19528(5) 0.0267(2) Uani 1 1 d . . . . .
Ag3 Ag 0.64545(6) 0.64934(5) 0.18250(5) 0.0287(2) Uani 1 1 d . . . . .
N1 N 0.5836(6) 0.5692(5) 0.3935(5) 0.0266(18) Uani 1 1 d . . . . .
N2 N 0.4682(6) 0.6110(5) 0.3447(5) 0.0239(18) Uani 1 1 d . . . . .
N3 N 0.4889(6) 0.7101(5) 0.1875(5) 0.0288(19) Uani 1 1 d . . . . .
H3 H 0.4561 0.7677 0.2188 0.035 Uiso 1 1 d R U . . .
N4 N 0.5112(6) 0.8628(5) 0.0915(5) 0.0269(19) Uani 1 1 d . . . . .
N5 N 0.4694(6) 0.9834(5) 0.1575(4) 0.0219(17) Uani 1 1 d . . . . .
N6 N 0.8530(6) 0.5087(5) 0.1645(5) 0.0265(18) Uani 1 1 d . . . . .
N7 N 0.8826(6) 0.6140(5) 0.1024(5) 0.0275(18) Uani 1 1 d . . . . .
N8 N 0.7786(6) 0.7762(5) 0.2147(5) 0.0274(19) Uani 1 1 d . . . . .
H8 H 0.7782 0.7207 0.2364 0.033 Uiso 1 1 d R U . . .
N9 N 0.6005(6) 0.9010(5) 0.3739(5) 0.0236(17) Uani 1 1 d . . . . .
N10 N 0.4405(6) 0.9574(5) 0.3929(5) 0.0274(19) Uani 1 1 d . . . . .
C1 C 0.6569(9) 0.5691(8) 0.4254(6) 0.043(3) Uani 1 1 d . . . . .
H1A H 0.7282 0.5410 0.3821 0.065 Uiso 1 1 calc R U . . .
H1B H 0.6473 0.5385 0.4754 0.065 Uiso 1 1 calc R U . . .
H1C H 0.6442 0.6277 0.4399 0.065 Uiso 1 1 calc R U . . .
C2 C 0.5266(7) 0.6378(6) 0.3695(6) 0.027(2) Uani 1 1 d . . . . .
C3 C 0.5687(8) 0.4971(6) 0.3821(6) 0.029(2) Uani 1 1 d . . . . .
C4 C 0.6102(8) 0.4145(6) 0.3980(6) 0.035(3) Uani 1 1 d . . . . .
H4 H 0.6589 0.3962 0.4215 0.042 Uiso 1 1 calc R U . . .
C5 C 0.5733(9) 0.3578(7) 0.3757(7) 0.040(3) Uani 1 1 d . . . . .
H5 H 0.6006 0.2993 0.3829 0.049 Uiso 1 1 calc R U . . .
C6 C 0.5035(9) 0.3846(7) 0.3460(7) 0.042(3) Uani 1 1 d . . . . .
H6 H 0.4816 0.3439 0.3346 0.050 Uiso 1 1 calc R U . . .
C7 C 0.4581(8) 0.4683(7) 0.3295(6) 0.033(2) Uani 1 1 d . . . . .
H7 H 0.4086 0.4853 0.3068 0.040 Uiso 1 1 calc R U . . .
C8 C 0.4929(8) 0.5230(6) 0.3498(6) 0.033(2) Uani 1 1 d . . . . .
C9 C 0.3866(7) 0.6659(7) 0.3212(6) 0.029(2) Uani 1 1 d . . . . .
H9A H 0.3621 0.7246 0.3458 0.035 Uiso 1 1 calc R U . . .
H9B H 0.3272 0.6479 0.3468 0.035 Uiso 1 1 calc R U . . .
C10 C 0.4171(7) 0.6668(6) 0.2289(6) 0.028(2) Uani 1 1 d . . . . .
H10A H 0.4506 0.6076 0.2025 0.034 Uiso 1 1 calc R U . . .
H10B H 0.3535 0.6956 0.2199 0.034 Uiso 1 1 calc R U . . .
C11 C 0.5007(9) 0.7227(7) 0.0977(6) 0.035(3) Uani 1 1 d . . . . .
H11A H 0.5349 0.6665 0.0648 0.042 Uiso 1 1 calc R U . . .
H11B H 0.4306 0.7507 0.0989 0.042 Uiso 1 1 calc R U . . .
C12 C 0.5620(8) 0.7743(6) 0.0553(6) 0.026(2) Uani 1 1 d . . . . .
H12A H 0.6300 0.7485 0.0579 0.032 Uiso 1 1 calc R U . . .
H12B H 0.5757 0.7728 -0.0046 0.032 Uiso 1 1 calc R U . . .
C13 C 0.5312(7) 0.8995(6) 0.1462(6) 0.023(2) Uani 1 1 d . . . . .
C14 C 0.4328(7) 0.9244(6) 0.0733(6) 0.028(2) Uani 1 1 d . . . . .
C15 C 0.3887(8) 0.9182(8) 0.0223(6) 0.036(3) Uani 1 1 d . . . . .
H15 H 0.4064 0.8656 -0.0059 0.043 Uiso 1 1 calc R U . . .
C16 C 0.3155(9) 0.9947(7) 0.0144(7) 0.041(3) Uani 1 1 d . . . . .
H16 H 0.2815 0.9942 -0.0194 0.050 Uiso 1 1 calc R U . . .
C17 C 0.2925(8) 1.0709(7) 0.0556(6) 0.038(3) Uani 1 1 d . . . . .
H17 H 0.2429 1.1209 0.0485 0.045 Uiso 1 1 calc R U . . .
C18 C 0.3371(8) 1.0785(7) 0.1061(6) 0.037(3) Uani 1 1 d . . . . .
H18 H 0.3209 1.1313 0.1333 0.044 Uiso 1 1 calc R U . . .
C19 C 0.4094(7) 1.0004(7) 0.1137(6) 0.030(2) Uani 1 1 d . . . . .
C20 C 0.4670(9) 1.0512(6) 0.2086(7) 0.036(3) Uani 1 1 d . . . . .
H20A H 0.4943 1.0251 0.2492 0.054 Uiso 1 1 calc R U . . .
H20B H 0.3951 1.0921 0.2386 0.054 Uiso 1 1 calc R U . . .
H20C H 0.5099 1.0806 0.1712 0.054 Uiso 1 1 calc R U . . .
C21 C 0.7987(8) 0.4514(7) 0.2129(7) 0.038(3) Uani 1 1 d . . . . .
H21A H 0.7232 0.4822 0.2344 0.058 Uiso 1 1 calc R U . . .
H21B H 0.8168 0.4336 0.2599 0.058 Uiso 1 1 calc R U . . .
H21C H 0.8209 0.4012 0.1757 0.058 Uiso 1 1 calc R U . . .
C22 C 0.8074(8) 0.5892(6) 0.1489(6) 0.029(2) Uani 1 1 d . . . . .
C23 C 0.9594(7) 0.4860(6) 0.1296(6) 0.026(2) Uani 1 1 d . . . . .
C24 C 1.0409(7) 0.4115(6) 0.1311(6) 0.030(2) Uani 1 1 d . . . . .
H24 H 1.0257 0.3657 0.1593 0.036 Uiso 1 1 calc R U . . .
C25 C 1.1413(8) 0.4055(7) 0.0919(6) 0.035(2) Uani 1 1 d . . . . .
H25 H 1.1968 0.3555 0.0918 0.042 Uiso 1 1 calc R U . . .
C26 C 1.1618(7) 0.4770(6) 0.0506(7) 0.036(3) Uani 1 1 d . . . . .
H26 H 1.2313 0.4738 0.0234 0.043 Uiso 1 1 calc R U . . .
C27 C 1.0807(8) 0.5505(6) 0.0501(6) 0.031(2) Uani 1 1 d . . . . .
H27 H 1.0939 0.5976 0.0232 0.037 Uiso 1 1 calc R U . . .
C28 C 0.9800(8) 0.5525(6) 0.0904(6) 0.031(2) Uani 1 1 d . . . . .
C29 C 0.8692(8) 0.6990(6) 0.0751(6) 0.029(2) Uani 1 1 d . . . . .
H29A H 0.8023 0.7245 0.0706 0.035 Uiso 1 1 calc R U . . .
H29B H 0.9258 0.6941 0.0187 0.035 Uiso 1 1 calc R U . . .
C30 C 0.8699(7) 0.7578(6) 0.1349(6) 0.029(2) Uani 1 1 d . . . . .
H30A H 0.9336 0.7305 0.1440 0.035 Uiso 1 1 calc R U . . .
H30B H 0.8705 0.8113 0.1100 0.035 Uiso 1 1 calc R U . . .
C31 C 0.7917(7) 0.8228(6) 0.2760(6) 0.024(2) Uani 1 1 d . . . . .
H31A H 0.8592 0.7891 0.2777 0.028 Uiso 1 1 calc R U . . .
H31B H 0.7931 0.8780 0.2561 0.028 Uiso 1 1 calc R U . . .
C32 C 0.7058(8) 0.8377(6) 0.3625(6) 0.032(2) Uani 1 1 d . . . . .
H32A H 0.7256 0.8572 0.4017 0.038 Uiso 1 1 calc R U . . .
H32B H 0.6998 0.7829 0.3788 0.038 Uiso 1 1 calc R U . . .
C33 C 0.5268(7) 0.8806(5) 0.3765(5) 0.023(2) Uani 1 1 d . U . . .
C34 C 0.5701(8) 0.9885(6) 0.3880(6) 0.027(2) Uani 1 1 d . . . . .
C35 C 0.6212(8) 1.0368(6) 0.3932(6) 0.033(2) Uani 1 1 d . . . . .
H35 H 0.6917 1.0129 0.3849 0.039 Uiso 1 1 calc R U . . .
C36 C 0.5616(10) 1.1231(7) 0.4113(7) 0.046(3) Uani 1 1 d . . . . .
H36 H 0.5931 1.1588 0.4173 0.056 Uiso 1 1 calc R U . . .
C37 C 0.4572(9) 1.1624(7) 0.4218(6) 0.036(3) Uani 1 1 d . . . . .
H37 H 0.4221 1.2224 0.4322 0.044 Uiso 1 1 calc R U . . .
C38 C 0.4057(8) 1.1117(6) 0.4165(6) 0.031(2) Uani 1 1 d . . . . .
H38 H 0.3356 1.1347 0.4239 0.037 Uiso 1 1 calc R U . . .
C39 C 0.4689(7) 1.0226(6) 0.3990(5) 0.024(2) Uani 1 1 d . . . . .
C40 C 0.3351(8) 0.9664(7) 0.4063(7) 0.042(3) Uani 1 1 d . . . . .
H40A H 0.2944 0.9623 0.4655 0.064 Uiso 1 1 calc R U . . .
H40B H 0.3413 0.9211 0.3713 0.064 Uiso 1 1 calc R U . . .
H40C H 0.3001 1.0217 0.3908 0.064 Uiso 1 1 calc R U . . .
P1 P 0.8600(3) 0.3930(3) 0.4981(2) 0.0591(10) Uani 1 1 d . U . . .
F1 F 0.9458(6) 0.4263(6) 0.5008(6) 0.092(2) Uani 1 1 d . U . . .
F2 F 0.7827(7) 0.4893(6) 0.5282(6) 0.100(3) Uani 1 1 d . U . . .
F3 F 0.8846(6) 0.4158(6) 0.4069(5) 0.088(3) Uani 1 1 d . U . . .
F4 F 0.7633(6) 0.3756(6) 0.5042(5) 0.078(2) Uani 1 1 d . U . . .
F5 F 0.9448(8) 0.3039(6) 0.4683(5) 0.102(3) Uani 1 1 d . U . . .
F6 F 0.8376(6) 0.3778(6) 0.5913(5) 0.077(2) Uani 1 1 d . U . . .
P2 P 0.9645(3) 0.1821(2) 0.1137(2) 0.0530(9) Uani 1 1 d . U . . .
F7 F 1.0267(7) 0.2287(5) 0.1274(6) 0.090(2) Uani 1 1 d . U . . .
F8 F 0.9989(7) 0.1096(5) 0.1668(5) 0.091(3) Uani 1 1 d . U . . .
F9 F 1.0631(6) 0.1286(5) 0.0345(5) 0.073(2) Uani 1 1 d . U . . .
F10 F 0.9070(6) 0.1323(6) 0.0885(6) 0.092(2) Uani 1 1 d . U . . .
F11 F 0.9315(6) 0.2589(5) 0.0605(5) 0.077(2) Uani 1 1 d . U . . .
F12 F 0.8558(7) 0.2311(6) 0.1892(6) 0.098(3) Uani 1 1 d . U . . .
P3 P 0.6132(2) 0.6754(2) 0.8293(2) 0.0477(8) Uani 1 1 d . U . . .
F13 F 0.7285(5) 0.6162(5) 0.7663(5) 0.066(2) Uani 1 1 d . U . . .
F14 F 0.5698(5) 0.6091(5) 0.8183(5) 0.070(2) Uani 1 1 d . U . . .
F15 F 0.6322(5) 0.6314(5) 0.9062(4) 0.0587(18) Uani 1 1 d . U . . .
F16 F 0.4979(5) 0.7332(5) 0.8954(5) 0.068(2) Uani 1 1 d . U . . .
F17 F 0.6555(5) 0.7436(4) 0.8422(4) 0.0573(18) Uani 1 1 d . U . . .
F18 F 0.5942(6) 0.7223(5) 0.7518(5) 0.073(2) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C2 2.076(10) . ?
Ag1 C33 2.103(9) . ?
Ag1 Ag3 3.3528(12) . ?
Ag1 Ag2 3.3623(11) . ?
Ag2 C13 2.070(9) . ?
Ag2 N8 2.192(7) . ?
Ag2 Ag3 3.2464(12) . ?
Ag3 C22 2.122(10) . ?
Ag3 N3 2.197(8) . ?
N1 C2 1.338(11) . ?
N1 C3 1.383(13) . ?
N1 C1 1.462(12) . ?
N2 C2 1.378(12) . ?
N2 C8 1.414(12) . ?
N2 C9 1.456(11) . ?
N3 C10 1.472(12) . ?
N3 C11 1.532(11) . ?
N3 H3 0.9999 . ?
N4 C13 1.389(11) . ?
N4 C14 1.410(11) . ?
N4 C12 1.462(12) . ?
N5 C13 1.359(11) . ?
N5 C19 1.384(11) . ?
N5 C20 1.507(12) . ?
N6 C22 1.358(12) . ?
N6 C23 1.380(12) . ?
N6 C21 1.514(13) . ?
N7 C22 1.307(12) . ?
N7 C28 1.401(12) . ?
N7 C29 1.466(12) . ?
N8 C30 1.452(12) . ?
N8 C31 1.516(11) . ?
N8 H8 1.0004 . ?
N9 C33 1.294(12) . ?
N9 C34 1.397(12) . ?
N9 C32 1.503(12) . ?
N10 C39 1.373(12) . ?
N10 C33 1.406(10) . ?
N10 C40 1.484(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 C4 1.377(13) . ?
C3 C8 1.423(14) . ?
C4 C5 1.448(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.309(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.406(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(14) . ?
C7 H7 0.9500 . ?
C9 C10 1.497(13) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.475(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 C15 1.372(13) . ?
C14 C19 1.380(14) . ?
C15 C16 1.410(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(14) . ?
C17 H17 0.9500 . ?
C18 C19 1.419(13) . ?
C18 H18 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C28 1.361(13) . ?
C23 C24 1.417(12) . ?
C24 C25 1.365(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.450(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(14) . ?
C27 H27 0.9500 . ?
C29 C30 1.522(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.495(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C34 C39 1.369(13) . ?
C34 C35 1.374(14) . ?
C35 C36 1.384(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.420(16) . ?
C36 H36 0.9500 . ?
C37 C38 1.412(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.434(12) . ?
C38 H38 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
P1 F5 1.525(9) . ?
P1 F3 1.550(8) . ?
P1 F6 1.560(8) . ?
P1 F2 1.587(10) . ?
P1 F4 1.587(8) . ?
P1 F1 1.648(9) . ?
P2 F9 1.557(8) . ?
P2 F7 1.559(9) . ?
P2 F8 1.567(7) . ?
P2 F12 1.576(9) . ?
P2 F11 1.610(7) . ?
P2 F10 1.640(10) . ?
P3 F14 1.583(8) . ?
P3 F15 1.589(8) . ?
P3 F13 1.591(7) . ?
P3 F16 1.601(7) . ?
P3 F17 1.611(7) . ?
P3 F18 1.618(8) . ?

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
C2 Ag1 C33 175.4(4) . . ?
C2 Ag1 Ag3 63.6(3) . . ?
C33 Ag1 Ag3 116.8(2) . . ?
C2 Ag1 Ag2 121.4(3) . . ?
C33 Ag1 Ag2 59.0(2) . . ?
Ag3 Ag1 Ag2 57.82(2) . . ?
C13 Ag2 N8 165.5(3) . . ?
C13 Ag2 Ag3 98.0(3) . . ?
N8 Ag2 Ag3 84.1(2) . . ?
C13 Ag2 Ag1 108.6(3) . . ?
N8 Ag2 Ag1 85.0(2) . . ?
Ag3 Ag2 Ag1 60.94(2) . . ?
C22 Ag3 N3 167.5(3) . . ?
C22 Ag3 Ag2 94.4(3) . . ?
N3 Ag3 Ag2 86.4(2) . . ?
C22 Ag3 Ag1 110.1(3) . . ?
N3 Ag3 Ag1 81.2(2) . . ?
Ag2 Ag3 Ag1 61.24(2) . . ?
C2 N1 C3 112.7(8) . . ?
C2 N1 C1 123.9(9) . . ?
C3 N1 C1 123.3(8) . . ?
C2 N2 C8 111.1(8) . . ?
C2 N2 C9 125.3(8) . . ?
C8 N2 C9 123.5(8) . . ?
C10 N3 C11 109.7(8) . . ?
C10 N3 Ag3 116.9(5) . . ?
C11 N3 Ag3 108.0(6) . . ?
C10 N3 H3 107.3 . . ?
C11 N3 H3 107.4 . . ?
Ag3 N3 H3 107.1 . . ?
C13 N4 C14 110.0(8) . . ?
C13 N4 C12 127.3(7) . . ?
C14 N4 C12 122.7(8) . . ?
C13 N5 C19 111.4(8) . . ?
C13 N5 C20 125.5(8) . . ?
C19 N5 C20 123.1(8) . . ?
C22 N6 C23 109.1(8) . . ?
C22 N6 C21 126.8(8) . . ?
C23 N6 C21 124.1(8) . . ?
C22 N7 C28 111.4(8) . . ?
C22 N7 C29 125.6(9) . . ?
C28 N7 C29 122.4(8) . . ?
C30 N8 C31 107.9(7) . . ?
C30 N8 Ag2 109.7(6) . . ?
C31 N8 Ag2 116.6(5) . . ?
C30 N8 H8 107.5 . . ?
C31 N8 H8 107.1 . . ?
Ag2 N8 H8 107.8 . . ?
C33 N9 C34 112.9(8) . . ?
C33 N9 C32 124.0(8) . . ?
C34 N9 C32 123.0(8) . . ?
C39 N10 C33 108.2(8) . . ?
C39 N10 C40 125.8(8) . . ?
C33 N10 C40 126.0(9) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 N2 105.5(8) . . ?
N1 C2 Ag1 128.2(7) . . ?
N2 C2 Ag1 126.3(6) . . ?
C4 C3 N1 132.3(10) . . ?
C4 C3 C8 121.4(10) . . ?
N1 C3 C8 106.3(8) . . ?
C3 C4 C5 114.3(10) . . ?
C3 C4 H4 122.9 . . ?
C5 C4 H4 122.9 . . ?
C6 C5 C4 122.1(10) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 125.8(11) . . ?
C5 C6 H6 117.1 . . ?
C7 C6 H6 117.1 . . ?
C8 C7 C6 112.8(10) . . ?
C8 C7 H7 123.6 . . ?
C6 C7 H7 123.6 . . ?
C7 C8 N2 132.1(10) . . ?
C7 C8 C3 123.6(9) . . ?
N2 C8 C3 104.3(9) . . ?
N2 C9 C10 115.6(8) . . ?
N2 C9 H9A 108.4 . . ?
C10 C9 H9A 108.4 . . ?
N2 C9 H9B 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.4 . . ?
N3 C10 C9 112.9(8) . . ?
N3 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
N3 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 N3 112.9(8) . . ?
C12 C11 H11A 109.0 . . ?
N3 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
N3 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N4 C12 C11 113.9(8) . . ?
N4 C12 H12A 108.8 . . ?
C11 C12 H12A 108.8 . . ?
N4 C12 H12B 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
N5 C13 N4 105.1(7) . . ?
N5 C13 Ag2 127.6(6) . . ?
N4 C13 Ag2 127.2(6) . . ?
C15 C14 C19 122.9(10) . . ?
C15 C14 N4 131.0(10) . . ?
C19 C14 N4 106.0(8) . . ?
C14 C15 C16 116.0(11) . . ?
C14 C15 H15 122.0 . . ?
C16 C15 H15 122.0 . . ?
C17 C16 C15 120.5(10) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 124.4(10) . . ?
C18 C17 H17 117.8 . . ?
C16 C17 H17 117.8 . . ?
C17 C18 C19 113.8(11) . . ?
C17 C18 H18 123.1 . . ?
C19 C18 H18 123.1 . . ?
C14 C19 N5 107.3(8) . . ?
C14 C19 C18 122.4(9) . . ?
N5 C19 C18 130.2(10) . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 N6 106.8(8) . . ?
N7 C22 Ag3 129.6(7) . . ?
N6 C22 Ag3 123.1(7) . . ?
C28 C23 N6 107.8(8) . . ?
C28 C23 C24 120.6(9) . . ?
N6 C23 C24 131.6(9) . . ?
C25 C24 C23 119.9(10) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 118.7(9) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C27 C26 C25 121.0(9) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 117.6(9) . . ?
C28 C27 H27 121.2 . . ?
C26 C27 H27 121.2 . . ?
C23 C28 C27 122.2(9) . . ?
C23 C28 N7 104.8(8) . . ?
C27 C28 N7 133.0(9) . . ?
N7 C29 C30 112.8(8) . . ?
N7 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
N7 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
N8 C30 C29 110.1(8) . . ?
N8 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
N8 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 N8 111.9(8) . . ?
C32 C31 H31A 109.2 . . ?
N8 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
N8 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 N9 115.9(7) . . ?
C31 C32 H32A 108.3 . . ?
N9 C32 H32A 108.3 . . ?
C31 C32 H32B 108.3 . . ?
N9 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
N9 C33 N10 105.9(8) . . ?
N9 C33 Ag1 130.1(6) . . ?
N10 C33 Ag1 123.7(7) . . ?
C39 C34 C35 123.1(9) . . ?
C39 C34 N9 104.6(8) . . ?
C35 C34 N9 132.3(9) . . ?
C34 C35 C36 114.5(10) . . ?
C34 C35 H35 122.8 . . ?
C36 C35 H35 122.8 . . ?
C35 C36 C37 125.1(11) . . ?
C35 C36 H36 117.5 . . ?
C37 C36 H36 117.5 . . ?
C38 C37 C36 119.6(10) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 113.9(9) . . ?
C37 C38 H38 123.0 . . ?
C39 C38 H38 123.0 . . ?
C34 C39 N10 108.4(8) . . ?
C34 C39 C38 123.7(10) . . ?
N10 C39 C38 127.8(9) . . ?
N10 C40 H40A 109.5 . . ?
N10 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N10 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
F5 P1 F3 92.3(5) . . ?
F5 P1 F6 90.8(5) . . ?
F3 P1 F6 174.2(6) . . ?
F5 P1 F2 172.9(6) . . ?
F3 P1 F2 87.3(5) . . ?
F6 P1 F2 89.0(5) . . ?
F5 P1 F4 100.3(6) . . ?
F3 P1 F4 90.9(5) . . ?
F6 P1 F4 93.4(4) . . ?
F2 P1 F4 86.8(5) . . ?
F5 P1 F1 89.0(6) . . ?
F3 P1 F1 91.0(5) . . ?
F6 P1 F1 84.1(5) . . ?
F2 P1 F1 84.0(5) . . ?
F4 P1 F1 170.4(6) . . ?
F9 P2 F7 90.1(5) . . ?
F9 P2 F8 88.3(4) . . ?
F7 P2 F8 91.8(5) . . ?
F9 P2 F12 171.6(6) . . ?
F7 P2 F12 98.1(6) . . ?
F8 P2 F12 93.3(5) . . ?
F9 P2 F11 92.2(4) . . ?
F7 P2 F11 85.6(5) . . ?
F8 P2 F11 177.4(6) . . ?
F12 P2 F11 86.7(4) . . ?
F9 P2 F10 84.6(5) . . ?
F7 P2 F10 173.8(6) . . ?
F8 P2 F10 91.3(5) . . ?
F12 P2 F10 87.1(5) . . ?
F11 P2 F10 91.4(5) . . ?
F14 P3 F15 91.3(4) . . ?
F14 P3 F13 91.1(4) . . ?
F15 P3 F13 90.2(4) . . ?
F14 P3 F16 88.8(4) . . ?
F15 P3 F16 87.8(4) . . ?
F13 P3 F16 178.0(5) . . ?
F14 P3 F17 179.0(5) . . ?
F15 P3 F17 88.3(4) . . ?
F13 P3 F17 89.9(4) . . ?
F16 P3 F17 90.2(4) . . ?
F14 P3 F18 90.1(4) . . ?
F15 P3 F18 178.6(5) . . ?
F13 P3 F18 90.1(4) . . ?
F16 P3 F18 91.9(4) . . ?
F17 P3 F18 90.3(4) . . ?

_refine_diff_density_max         2.160
_refine_diff_density_min         -2.029
_refine_diff_density_rms         0.175



####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1570346'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-04-16 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            'C32 H31 Cu F6 N5 P'
_chemical_formula_weight         694.13

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'
Cu Cu 0.3201 1.2651 '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                   7.3936(8)
_cell_length_b                   14.3765(15)
_cell_length_c                   14.9955(15)
_cell_angle_alpha                73.9070(10)
_cell_angle_beta                 87.751(2)
_cell_angle_gamma                87.243(2)
_cell_volume                     1529.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5020
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      31.27

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.370
_exptl_absorpt_coefficient_mu    0.835
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.748
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7312
_exptl_absorpt_correction_T_max  0.7475
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14535
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.475
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             7264
_reflns_number_gt                6075
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0966P)²+0.1180P] 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         7264
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1598
_refine_ls_wR_factor_gt          0.1386
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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
Cu1 Cu 0.08835(4) 0.74864(2) 0.15905(2) 0.01809(12) Uani 1 1 d . . . . .
F1 F 0.1308(2) 0.33415(12) 0.21633(11) 0.0307(4) Uani 1 1 d . . . . .
F2 F 0.1159(3) 0.17386(15) 0.10575(15) 0.0528(6) Uani 1 1 d . . . . .
F3 F -0.0604(2) 0.30415(14) 0.11534(12) 0.0374(4) Uani 1 1 d . . . . .
F4 F 0.0088(3) 0.18668(13) 0.24573(12) 0.0371(4) Uani 1 1 d . . . . .
F5 F 0.3074(3) 0.20394(15) 0.20898(17) 0.0563(6) Uani 1 1 d . . . . .
F6 F 0.2359(3) 0.32162(13) 0.07645(13) 0.0389(4) Uani 1 1 d . . . . .
N1 N 0.2203(3) 0.65981(15) 0.07500(15) 0.0196(4) Uani 1 1 d . . . . .
H1 H 0.1764 0.6833 0.0115 0.024 Uiso 1 1 calc R U . . .
N2 N 0.4333(3) 0.83560(16) 0.09725(14) 0.0198(4) Uani 1 1 d . . . . .
N3 N 0.3026(3) 0.90572(15) 0.19476(15) 0.0197(4) Uani 1 1 d . . . . .
N4 N -0.1347(3) 0.58026(15) 0.18383(14) 0.0186(4) Uani 1 1 d . . . . .
N5 N -0.2394(3) 0.66998(15) 0.27020(14) 0.0184(4) Uani 1 1 d . . . . .
P1 P 0.12456(10) 0.25351(5) 0.16211(5) 0.02313(17) Uani 1 1 d . . . . .
C1 C 0.4690(4) 0.7751(2) 0.03334(18) 0.0249(6) Uani 1 1 d . . . . .
H1A H 0.5972 0.7759 0.0168 0.030 Uiso 1 1 calc R U . . .
H1B H 0.4033 0.8035 -0.0231 0.030 Uiso 1 1 calc R U . . .
C2 C 0.4163(3) 0.67123(19) 0.07240(19) 0.0228(5) Uani 1 1 d . . . . .
H2A H 0.4741 0.6325 0.0349 0.027 Uiso 1 1 calc R U . . .
H2B H 0.4610 0.6468 0.1349 0.027 Uiso 1 1 calc R U . . .
C3 C 0.1707(4) 0.55873(19) 0.11320(18) 0.0227(5) Uani 1 1 d . . . . .
H3A H 0.2121 0.5353 0.1764 0.027 Uiso 1 1 calc R U . . .
H3B H 0.2323 0.5197 0.0770 0.027 Uiso 1 1 calc R U . . .
C4 C -0.0308(3) 0.54570(19) 0.11314(18) 0.0223(5) Uani 1 1 d . . . . .
H4A H -0.0757 0.5801 0.0525 0.027 Uiso 1 1 calc R U . . .
H4B H -0.0518 0.4775 0.1230 0.027 Uiso 1 1 calc R U . . .
C5 C 0.2785(3) 0.83766(18) 0.14902(18) 0.0199(5) Uani 1 1 d . . . . .
C6 C 0.4706(3) 0.94724(18) 0.17170(18) 0.0198(5) Uani 1 1 d . . . . .
C7 C 0.5546(3) 0.90262(18) 0.10845(17) 0.0193(5) Uani 1 1 d . . . . .
C8 C 0.7256(4) 0.9277(2) 0.06978(18) 0.0242(5) Uani 1 1 d . . . . .
H8 H 0.7802 0.8991 0.0265 0.029 Uiso 1 1 calc R U . . .
C9 C 0.8105(4) 0.9975(2) 0.0992(2) 0.0276(6) Uani 1 1 d . . . . .
H9 H 0.9259 1.0154 0.0757 0.033 Uiso 1 1 calc R U . . .
C10 C 0.7272(4) 1.0419(2) 0.1633(2) 0.0275(6) Uani 1 1 d . . . . .
H10 H 0.7878 1.0893 0.1804 0.033 Uiso 1 1 calc R U . . .
C11 C 0.5563(3) 1.01693(19) 0.2019(2) 0.0238(5) Uani 1 1 d . . . . .
H11 H 0.5020 1.0452 0.2455 0.029 Uiso 1 1 calc R U . . .
C12 C 0.1685(3) 0.93548(19) 0.25689(18) 0.0211(5) Uani 1 1 d . . . . .
H12A H 0.0564 0.9038 0.2552 0.025 Uiso 1 1 calc R U . . .
H12B H 0.1444 1.0048 0.2341 0.025 Uiso 1 1 calc R U . . .
C13 C -0.1109(3) 0.66629(18) 0.20373(17) 0.0197(5) Uani 1 1 d . . . . .
C14 C -0.3422(3) 0.58830(18) 0.29431(17) 0.0195(5) Uani 1 1 d . . . . .
C15 C -0.2767(3) 0.53080(18) 0.23771(17) 0.0197(5) Uani 1 1 d . . . . .
C16 C -0.3547(4) 0.44270(19) 0.24092(19) 0.0242(5) Uani 1 1 d . . . . .
H16 H -0.3125 0.4043 0.2032 0.029 Uiso 1 1 calc R U . . .
C17 C -0.4991(4) 0.4163(2) 0.3040(2) 0.0276(6) Uani 1 1 d . . . . .
H17 H -0.5547 0.3585 0.3086 0.033 Uiso 1 1 calc R U . . .
C18 C -0.5630(4) 0.4736(2) 0.3605(2) 0.0289(6) Uani 1 1 d . . . . .
H18 H -0.6603 0.4531 0.4013 0.035 Uiso 1 1 calc R U . . .
C19 C -0.4857(3) 0.5602(2) 0.35742(18) 0.0236(5) Uani 1 1 d . . . . .
H19 H -0.5277 0.5979 0.3958 0.028 Uiso 1 1 calc R U . . .
C20 C -0.2497(3) 0.74681(18) 0.31679(18) 0.0197(5) Uani 1 1 d . . . . .
H20A H -0.3759 0.7649 0.3253 0.024 Uiso 1 1 calc R U . . .
H20B H -0.1913 0.8033 0.2775 0.024 Uiso 1 1 calc R U . . .
C21 C 0.2271(3) 0.91184(19) 0.35647(19) 0.0226(5) Uani 1 1 d . . . . .
C22 C 0.2106(5) 0.9816(2) 0.4043(2) 0.0417(8) Uani 1 1 d . . . . .
H22 H 0.1670 1.0438 0.3747 0.050 Uiso 1 1 calc R U . . .
C23 C 0.2592(6) 0.9585(3) 0.4962(3) 0.0541(10) Uani 1 1 d . . . . .
H23 H 0.2484 1.0058 0.5278 0.065 Uiso 1 1 calc R U . . .
C24 C 0.3227(5) 0.8677(3) 0.5412(2) 0.0457(9) Uani 1 1 d . . . . .
H24 H 0.3558 0.8530 0.6029 0.055 Uiso 1 1 calc R U . . .
C25 C 0.3370(4) 0.7977(2) 0.4935(2) 0.0344(7) Uani 1 1 d . . . . .
H25 H 0.3795 0.7354 0.5236 0.041 Uiso 1 1 calc R U . . .
C26 C 0.2896(3) 0.8191(2) 0.4030(2) 0.0267(6) Uani 1 1 d . . . . .
H26 H 0.2991 0.7712 0.3721 0.032 Uiso 1 1 calc R U . . .
C27 C -0.1605(3) 0.71706(18) 0.41071(17) 0.0186(5) Uani 1 1 d . . . . .
C28 C -0.2049(3) 0.7702(2) 0.47328(19) 0.0240(5) Uani 1 1 d . . . . .
H28 H -0.2870 0.8228 0.4572 0.029 Uiso 1 1 calc R U . . .
C29 C -0.1268(4) 0.7451(2) 0.5604(2) 0.0296(6) Uani 1 1 d . . . . .
H29 H -0.1580 0.7806 0.6023 0.036 Uiso 1 1 calc R U . . .
C30 C -0.0034(4) 0.6677(2) 0.5846(2) 0.0283(6) Uani 1 1 d . . . . .
H30 H 0.0477 0.6501 0.6429 0.034 Uiso 1 1 calc R U . . .
C31 C 0.0434(4) 0.6161(2) 0.5198(2) 0.0269(6) Uani 1 1 d . . . . .
H31 H 0.1288 0.5649 0.5347 0.032 Uiso 1 1 calc R U . . .
C32 C -0.0348(3) 0.63992(19) 0.43480(18) 0.0219(5) Uani 1 1 d . . . . .
H32 H -0.0036 0.6043 0.3929 0.026 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C13 1.916(3) . ?
Cu1 C5 1.920(3) . ?
Cu1 N1 2.202(2) . ?
F1 P1 1.5930(17) . ?
F2 P1 1.6054(19) . ?
F3 P1 1.6088(18) . ?
F4 P1 1.5986(18) . ?
F5 P1 1.5919(19) . ?
F6 P1 1.6074(18) . ?
N1 C2 1.465(3) . ?
N1 C3 1.465(3) . ?
N1 H1 0.9800 . ?
N2 C5 1.361(3) . ?
N2 C7 1.395(3) . ?
N2 C1 1.472(3) . ?
N3 C5 1.363(3) . ?
N3 C6 1.393(3) . ?
N3 C12 1.463(3) . ?
N4 C13 1.371(3) . ?
N4 C15 1.396(3) . ?
N4 C4 1.467(3) . ?
N5 C13 1.360(3) . ?
N5 C14 1.385(3) . ?
N5 C20 1.459(3) . ?
C1 C2 1.509(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.511(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C6 C11 1.395(4) . ?
C6 C7 1.396(4) . ?
C7 C8 1.391(4) . ?
C8 C9 1.387(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.403(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C21 1.512(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 C19 1.391(4) . ?
C14 C15 1.399(4) . ?
C15 C16 1.405(4) . ?
C16 C17 1.392(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.391(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C27 1.521(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.384(4) . ?
C21 C26 1.388(4) . ?
C22 C23 1.382(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.363(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.362(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.386(3) . ?
C27 C32 1.389(3) . ?
C28 C29 1.396(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.381(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.401(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.368(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 Cu1 C5 163.37(11) . . ?
C13 Cu1 N1 96.24(9) . . ?
C5 Cu1 N1 97.74(9) . . ?
C2 N1 C3 112.50(19) . . ?
C2 N1 Cu1 109.10(15) . . ?
C3 N1 Cu1 109.48(15) . . ?
C2 N1 H1 108.6 . . ?
C3 N1 H1 108.6 . . ?
Cu1 N1 H1 108.6 . . ?
C5 N2 C7 111.3(2) . . ?
C5 N2 C1 125.7(2) . . ?
C7 N2 C1 122.9(2) . . ?
C5 N3 C6 111.1(2) . . ?
C5 N3 C12 125.3(2) . . ?
C6 N3 C12 123.6(2) . . ?
C13 N4 C15 110.8(2) . . ?
C13 N4 C4 125.1(2) . . ?
C15 N4 C4 124.0(2) . . ?
C13 N5 C14 112.2(2) . . ?
C13 N5 C20 122.4(2) . . ?
C14 N5 C20 125.1(2) . . ?
F5 P1 F1 90.21(11) . . ?
F5 P1 F4 90.38(11) . . ?
F1 P1 F4 90.50(10) . . ?
F5 P1 F2 90.88(13) . . ?
F1 P1 F2 178.78(11) . . ?
F4 P1 F2 90.05(11) . . ?
F5 P1 F6 91.19(11) . . ?
F1 P1 F6 89.81(10) . . ?
F4 P1 F6 178.40(11) . . ?
F2 P1 F6 89.61(11) . . ?
F5 P1 F3 179.53(12) . . ?
F1 P1 F3 89.33(9) . . ?
F4 P1 F3 89.53(11) . . ?
F2 P1 F3 89.58(12) . . ?
F6 P1 F3 88.91(10) . . ?
N2 C1 C2 114.1(2) . . ?
N2 C1 H1A 108.7 . . ?
C2 C1 H1A 108.7 . . ?
N2 C1 H1B 108.7 . . ?
C2 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
N1 C2 C1 113.0(2) . . ?
N1 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 C4 112.9(2) . . ?
N1 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N4 C4 C3 114.1(2) . . ?
N4 C4 H4A 108.7 . . ?
C3 C4 H4A 108.7 . . ?
N4 C4 H4B 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
N2 C5 N3 105.4(2) . . ?
N2 C5 Cu1 123.24(19) . . ?
N3 C5 Cu1 130.98(19) . . ?
N3 C6 C11 131.9(2) . . ?
N3 C6 C7 106.3(2) . . ?
C11 C6 C7 121.7(2) . . ?
C8 C7 N2 132.4(2) . . ?
C8 C7 C6 121.8(2) . . ?
N2 C7 C6 105.8(2) . . ?
C9 C8 C7 116.5(3) . . ?
C9 C8 H8 121.7 . . ?
C7 C8 H8 121.7 . . ?
C8 C9 C10 121.8(3) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C11 C10 C9 121.6(3) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C6 116.5(3) . . ?
C10 C11 H11 121.8 . . ?
C6 C11 H11 121.8 . . ?
N3 C12 C21 113.7(2) . . ?
N3 C12 H12A 108.8 . . ?
C21 C12 H12A 108.8 . . ?
N3 C12 H12B 108.8 . . ?
C21 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
N5 C13 N4 105.0(2) . . ?
N5 C13 Cu1 129.43(19) . . ?
N4 C13 Cu1 124.88(19) . . ?
N5 C14 C19 132.7(2) . . ?
N5 C14 C15 105.7(2) . . ?
C19 C14 C15 121.6(2) . . ?
N4 C15 C14 106.3(2) . . ?
N4 C15 C16 132.1(2) . . ?
C14 C15 C16 121.5(3) . . ?
C17 C16 C15 116.0(3) . . ?
C17 C16 H16 122.0 . . ?
C15 C16 H16 122.0 . . ?
C18 C17 C16 122.3(3) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C19 C18 C17 121.7(3) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C14 117.0(3) . . ?
C18 C19 H19 121.5 . . ?
C14 C19 H19 121.5 . . ?
N5 C20 C27 112.8(2) . . ?
N5 C20 H20A 109.0 . . ?
C27 C20 H20A 109.0 . . ?
N5 C20 H20B 109.0 . . ?
C27 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C26 118.7(3) . . ?
C22 C21 C12 120.2(3) . . ?
C26 C21 C12 121.0(2) . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 118.8(3) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C26 C25 C24 120.7(3) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C21 120.7(3) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C28 C27 C32 119.4(2) . . ?
C28 C27 C20 118.4(2) . . ?
C32 C27 C20 122.2(2) . . ?
C27 C28 C29 120.3(2) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 118.8(3) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C32 C31 C30 120.9(3) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C27 120.4(2) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N2 C1 C2 -45.2(3) . . . . ?
C7 N2 C1 C2 138.1(2) . . . . ?
C3 N1 C2 C1 -179.9(2) . . . . ?
Cu1 N1 C2 C1 -58.2(2) . . . . ?
N2 C1 C2 N1 74.8(3) . . . . ?
C2 N1 C3 C4 -178.0(2) . . . . ?
Cu1 N1 C3 C4 60.5(2) . . . . ?
C13 N4 C4 C3 44.4(3) . . . . ?
C15 N4 C4 C3 -138.1(2) . . . . ?
N1 C3 C4 N4 -73.6(3) . . . . ?
C7 N2 C5 N3 -0.9(3) . . . . ?
C1 N2 C5 N3 -178.0(2) . . . . ?
C7 N2 C5 Cu1 -174.91(17) . . . . ?
C1 N2 C5 Cu1 8.0(4) . . . . ?
C6 N3 C5 N2 0.5(3) . . . . ?
C12 N3 C5 N2 177.9(2) . . . . ?
C6 N3 C5 Cu1 173.90(18) . . . . ?
C12 N3 C5 Cu1 -8.7(4) . . . . ?
C5 N3 C6 C11 -178.2(3) . . . . ?
C12 N3 C6 C11 4.3(4) . . . . ?
C5 N3 C6 C7 0.0(3) . . . . ?
C12 N3 C6 C7 -177.4(2) . . . . ?
C5 N2 C7 C8 -178.9(3) . . . . ?
C1 N2 C7 C8 -1.8(4) . . . . ?
C5 N2 C7 C6 0.9(3) . . . . ?
C1 N2 C7 C6 178.1(2) . . . . ?
N3 C6 C7 C8 179.3(2) . . . . ?
C11 C6 C7 C8 -2.2(4) . . . . ?
N3 C6 C7 N2 -0.5(3) . . . . ?
C11 C6 C7 N2 177.9(2) . . . . ?
N2 C7 C8 C9 -178.5(2) . . . . ?
C6 C7 C8 C9 1.6(4) . . . . ?
C7 C8 C9 C10 -1.1(4) . . . . ?
C8 C9 C10 C11 1.1(4) . . . . ?
C9 C10 C11 C6 -1.5(4) . . . . ?
N3 C6 C11 C10 -179.9(3) . . . . ?
C7 C6 C11 C10 2.1(4) . . . . ?
C5 N3 C12 C21 115.8(3) . . . . ?
C6 N3 C12 C21 -67.1(3) . . . . ?
C14 N5 C13 N4 1.0(3) . . . . ?
C20 N5 C13 N4 174.4(2) . . . . ?
C14 N5 C13 Cu1 -169.57(18) . . . . ?
C20 N5 C13 Cu1 3.8(3) . . . . ?
C15 N4 C13 N5 -0.1(3) . . . . ?
C4 N4 C13 N5 177.6(2) . . . . ?
C15 N4 C13 Cu1 170.98(17) . . . . ?
C4 N4 C13 Cu1 -11.2(3) . . . . ?
C13 N5 C14 C19 -180.0(3) . . . . ?
C20 N5 C14 C19 6.9(4) . . . . ?
C13 N5 C14 C15 -1.4(3) . . . . ?
C20 N5 C14 C15 -174.6(2) . . . . ?
C13 N4 C15 C14 -0.7(3) . . . . ?
C4 N4 C15 C14 -178.5(2) . . . . ?
C13 N4 C15 C16 178.1(3) . . . . ?
C4 N4 C15 C16 0.3(4) . . . . ?
N5 C14 C15 N4 1.3(3) . . . . ?
C19 C14 C15 N4 -180.0(2) . . . . ?
N5 C14 C15 C16 -177.7(2) . . . . ?
C19 C14 C15 C16 1.1(4) . . . . ?
N4 C15 C16 C17 -179.1(2) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C17 C18 C19 C14 0.8(4) . . . . ?
N5 C14 C19 C18 177.2(3) . . . . ?
C15 C14 C19 C18 -1.2(4) . . . . ?
C13 N5 C20 C27 -97.9(3) . . . . ?
C14 N5 C20 C27 74.5(3) . . . . ?
N3 C12 C21 C22 131.9(3) . . . . ?
N3 C12 C21 C26 -51.3(3) . . . . ?
C26 C21 C22 C23 1.2(5) . . . . ?
C12 C21 C22 C23 178.0(3) . . . . ?
C21 C22 C23 C24 -0.3(6) . . . . ?
C22 C23 C24 C25 -0.4(6) . . . . ?
C23 C24 C25 C26 0.4(5) . . . . ?
C24 C25 C26 C21 0.5(4) . . . . ?
C22 C21 C26 C25 -1.2(4) . . . . ?
C12 C21 C26 C25 -178.1(2) . . . . ?
N5 C20 C27 C28 -161.4(2) . . . . ?
N5 C20 C27 C32 19.7(3) . . . . ?
C32 C27 C28 C29 -1.3(4) . . . . ?
C20 C27 C28 C29 179.7(2) . . . . ?
C27 C28 C29 C30 0.6(4) . . . . ?
C28 C29 C30 C31 0.9(4) . . . . ?
C29 C30 C31 C32 -1.7(4) . . . . ?
C30 C31 C32 C27 1.0(4) . . . . ?
C28 C27 C32 C31 0.5(4) . . . . ?
C20 C27 C32 C31 179.4(2) . . . . ?

_refine_diff_density_max         0.711
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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_12
_database_code_depnum_ccdc_archive 'CCDC 1570347'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-04-16 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            'C46 H55.50 Ag Cu2 F18 N13 O0.25 P3'
_chemical_formula_weight         1464.39

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'
Cu Cu 0.3201 1.2651 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   13.511(2)
_cell_length_b                   19.725(3)
_cell_length_c                   21.950(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.869(2)
_cell_angle_gamma                90
_cell_volume                     5626.7(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.21

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_F_000             2946
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    1.287
_shelx_estimated_absorpt_T_min   0.756
_shelx_estimated_absorpt_T_max   0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2659
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus (I\ms)'
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49498
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.413
_diffrn_reflns_theta_max         27.290
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12476
_reflns_number_gt                10198
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+4.8177P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12476
_refine_ls_number_parameters     784
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0980
_refine_ls_wR_factor_gt          0.0916
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag -0.00456(2) 0.24610(2) 0.23976(2) 0.02371(7) Uani 1 1 d . . . . .
Cu1 Cu 0.05844(2) 0.21487(2) 0.14760(2) 0.01568(8) Uani 1 1 d . . . . .
Cu2 Cu -0.07700(2) 0.27595(2) 0.32779(2) 0.01669(8) Uani 1 1 d . . . . .
F1A F 0.50107(16) 0.46137(10) 0.21108(10) 0.0466(5) Uani 1 1 d . . . . .
F2A F 0.36698(19) 0.52530(13) 0.08197(12) 0.0707(8) Uani 1 1 d . . . . .
F3A F 0.37940(16) 0.42208(9) 0.12556(10) 0.0461(5) Uani 1 1 d . . . . .
F4A F 0.34493(16) 0.50952(12) 0.17942(12) 0.0616(7) Uani 1 1 d . . . . .
F5A F 0.48476(19) 0.56450(10) 0.16779(15) 0.0819(10) Uani 1 1 d . . . . .
F6A F 0.52076(18) 0.47306(15) 0.11405(13) 0.0714(7) Uani 1 1 d . . . . .
F1B F 0.93723(15) 0.44266(9) 0.16179(10) 0.0402(5) Uani 1 1 d . . . . .
F2B F 0.86193(18) 0.59664(9) 0.15226(11) 0.0538(6) Uani 1 1 d . . . . .
F3B F 1.01442(17) 0.54304(12) 0.18311(14) 0.0672(7) Uani 1 1 d . . . . .
F4B F 0.9080(2) 0.52337(12) 0.08590(11) 0.0648(7) Uani 1 1 d . . . . .
F5B F 0.78383(16) 0.49503(12) 0.13010(12) 0.0611(6) Uani 1 1 d . . . . .
F6B F 0.88596(18) 0.51447(10) 0.22618(9) 0.0503(6) Uani 1 1 d . . . . .
F1C F 0.25315(14) 0.15871(10) 1.05784(8) 0.0385(4) Uani 1 1 d . . . . .
F2C F 0.21346(15) 0.07392(9) 0.92925(9) 0.0392(5) Uani 1 1 d . . . . .
F3C F 0.31652(15) 0.16149(11) 0.97308(10) 0.0435(5) Uani 1 1 d . . . . .
F4C F 0.14604(14) 0.16759(9) 0.95975(9) 0.0362(4) Uani 1 1 d . . . . .
F5C F 0.15004(15) 0.07086(10) 1.01459(10) 0.0408(5) Uani 1 1 d . . . . .
F6C F 0.32167(16) 0.06478(11) 1.02786(11) 0.0514(6) Uani 1 1 d . . . . .
H7 H -0.159(3) 0.364(2) 0.383(2) 0.062 Uiso 1 1 d . U . . .
N1 N 0.1106(6) 0.1100(5) 0.1461(4) 0.0187(8) Uani 0.841(4) 1 d D U P A 1
N2 N 0.21506(17) 0.30867(11) 0.22737(10) 0.0190(5) Uani 1 1 d . . . . .
N3 N 0.24719(19) 0.20293(11) 0.24939(12) 0.0276(5) Uani 1 1 d D . . . .
N4 N -0.12800(17) 0.13117(11) 0.10832(12) 0.0252(5) Uani 1 1 d D . . . .
N5 N -0.16796(17) 0.23721(11) 0.09463(11) 0.0197(5) Uani 1 1 d . . . . .
N6 N 0.0929(2) 0.26349(12) 0.07469(12) 0.0281(5) Uani 1 1 d . . . . .
N7 N -0.13774(18) 0.37295(12) 0.34908(11) 0.0219(5) Uani 1 1 d . . . . .
N8 N -0.26272(18) 0.29806(11) 0.22804(11) 0.0233(5) Uani 1 1 d . . . . .
N9 N -0.24224(17) 0.19018(11) 0.24217(10) 0.0199(5) Uani 1 1 d . . . . .
N10 N 0.09630(17) 0.36629(11) 0.35629(11) 0.0213(5) Uani 1 1 d . . . . .
N11 N 0.15418(17) 0.26543(11) 0.38324(11) 0.0184(5) Uani 1 1 d . . . . .
N12 N -0.0951(2) 0.21080(12) 0.39845(12) 0.0268(5) Uani 1 1 d . . . . .
N13 N 0.0942(3) 0.62284(16) 0.04142(17) 0.0538(9) Uani 1 1 d . . . . .
N1A N 0.103(4) 0.112(2) 0.145(2) 0.0187(8) Uani 0.159(4) 1 d D . P A 2
H1AZ H 0.1478 0.1112 0.1157 0.022 Uiso 0.159(4) 1 calc R U P A 2
O1 O 0.1340(16) 0.0970(10) 0.5293(9) 0.094(9) Uani 0.189(9) 1 d . . P . .
H1C H 0.1323 0.0738 0.4964 0.112 Uiso 0.189(9) 1 d R U P . .
H1D H 0.1018 0.0755 0.5515 0.112 Uiso 0.189(9) 1 d R U P . .
P1A P 0.43349(6) 0.49297(4) 0.14640(4) 0.02924(18) Uani 1 1 d . . . . .
P1B P 0.89887(6) 0.51951(4) 0.15640(4) 0.02629(17) Uani 1 1 d . . . . .
P1C P 0.23400(5) 0.11633(4) 0.99395(3) 0.01944(15) Uani 1 1 d . . . . .
C1 C 0.2317(3) 0.12984(15) 0.25301(18) 0.0253(8) Uani 0.841(4) 1 d D U P A 1
H1A H 0.1714 0.1213 0.2694 0.030 Uiso 0.841(4) 1 calc R U P A 1
H1B H 0.2928 0.1093 0.2829 0.030 Uiso 0.841(4) 1 calc R U P A 1
C2 C 0.2141(3) 0.09681(16) 0.18840(16) 0.0231(7) Uani 0.841(4) 1 d D U P A 1
H2B H 0.2663 0.1139 0.1681 0.028 Uiso 0.841(4) 1 calc R U P A 1
H2A H 0.2240 0.0472 0.1940 0.028 Uiso 0.841(4) 1 calc R U P A 1
C3 C 0.0325(3) 0.06743(16) 0.16353(17) 0.0234(7) Uani 0.841(4) 1 d D U P A 1
H3A H 0.0230 0.0840 0.2042 0.028 Uiso 0.841(4) 1 calc R U P A 1
H3B H 0.0586 0.0204 0.1703 0.028 Uiso 0.841(4) 1 calc R U P A 1
C4 C -0.0706(3) 0.06679(16) 0.1148(2) 0.0275(8) Uani 0.841(4) 1 d D U P A 1
H4A H -0.0599 0.0550 0.0732 0.033 Uiso 0.841(4) 1 calc R U P A 1
H4B H -0.1133 0.0306 0.1259 0.033 Uiso 0.841(4) 1 calc R U P A 1
C1A C 0.2658(16) 0.1326(6) 0.2318(10) 0.0253(8) Uani 0.159(4) 1 d D . P A 2
H1AA H 0.3039 0.1339 0.1992 0.030 Uiso 0.159(4) 1 calc R U P A 2
H1AB H 0.3097 0.1093 0.2695 0.030 Uiso 0.159(4) 1 calc R U P A 2
C2A C 0.1703(14) 0.0935(9) 0.2074(9) 0.0231(7) Uani 0.159(4) 1 d D . P A 2
H2AA H 0.1895 0.0452 0.2056 0.028 Uiso 0.159(4) 1 calc R U P A 2
H2AB H 0.1298 0.0970 0.2386 0.028 Uiso 0.159(4) 1 calc R U P A 2
C3A C 0.0209(13) 0.0627(8) 0.1185(10) 0.0234(7) Uani 0.159(4) 1 d D . P A 2
H3AA H 0.0470 0.0160 0.1291 0.028 Uiso 0.159(4) 1 calc R U P A 2
H3AB H -0.0024 0.0671 0.0719 0.028 Uiso 0.159(4) 1 calc R U P A 2
C4A C -0.0705(14) 0.0769(8) 0.1475(9) 0.0275(8) Uani 0.159(4) 1 d D . P A 2
H4AA H -0.1139 0.0360 0.1453 0.033 Uiso 0.159(4) 1 calc R U P A 2
H4AB H -0.0451 0.0914 0.1923 0.033 Uiso 0.159(4) 1 calc R U P A 2
C5 C 0.1724(2) 0.24628(13) 0.21769(13) 0.0237(6) Uani 1 1 d . . . . .
C6 C 0.3177(2) 0.30559(13) 0.26264(12) 0.0188(5) Uani 1 1 d . . . . .
C7 C 0.3389(2) 0.23781(14) 0.27638(13) 0.0233(6) Uani 1 1 d . . . . .
C8 C 0.4363(2) 0.21628(15) 0.31007(15) 0.0308(7) Uani 1 1 d . . . . .
H8 H 0.4515 0.1698 0.3195 0.037 Uiso 1 1 calc R U . . .
C9 C 0.5101(2) 0.26657(17) 0.32927(15) 0.0330(7) Uani 1 1 d . . . . .
H9 H 0.5782 0.2539 0.3516 0.040 Uiso 1 1 calc R U . . .
C10 C 0.4878(2) 0.33441(16) 0.31702(15) 0.0307(7) Uani 1 1 d . . . . .
H10 H 0.5402 0.3672 0.3324 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3911(2) 0.35569(14) 0.28298(13) 0.0245(6) Uani 1 1 d . . . . .
H11 H 0.3757 0.4022 0.2740 0.029 Uiso 1 1 calc R U . . .
C12 C 0.1638(2) 0.37123(13) 0.20200(15) 0.0278(6) Uani 1 1 d . . . . .
H12A H 0.0931 0.3613 0.1774 0.042 Uiso 1 1 calc R U . . .
H12B H 0.2010 0.3927 0.1745 0.042 Uiso 1 1 calc R U . . .
H12C H 0.1627 0.4019 0.2369 0.042 Uiso 1 1 calc R U . . .
C13 C -0.0875(2) 0.19444(13) 0.11779(13) 0.0220(6) Uani 1 1 d . . . . .
C14 C -0.2584(2) 0.20159(14) 0.06993(12) 0.0202(5) Uani 1 1 d . . . . .
C15 C -0.2334(2) 0.13373(14) 0.07853(14) 0.0246(6) Uani 1 1 d . . . . .
C16 C -0.3070(2) 0.08290(16) 0.05983(15) 0.0316(7) Uani 1 1 d . . . . .
H16 H -0.2897 0.0362 0.0652 0.038 Uiso 1 1 calc R U . . .
C17 C -0.4065(2) 0.10443(17) 0.03315(15) 0.0336(7) Uani 1 1 d . . . . .
H17 H -0.4595 0.0715 0.0206 0.040 Uiso 1 1 calc R U . . .
C18 C -0.4320(2) 0.17276(17) 0.02387(15) 0.0320(7) Uani 1 1 d . . . . .
H18 H -0.5015 0.1852 0.0047 0.038 Uiso 1 1 calc R U . . .
C19 C -0.3583(2) 0.22285(16) 0.04191(14) 0.0263(6) Uani 1 1 d . . . . .
H19 H -0.3753 0.2695 0.0354 0.032 Uiso 1 1 calc R U . . .
C20 C -0.1599(2) 0.31071(14) 0.09304(15) 0.0265(6) Uani 1 1 d . . . . .
H20A H -0.0925 0.3249 0.1198 0.040 Uiso 1 1 calc R U . . .
H20B H -0.2142 0.3312 0.1088 0.040 Uiso 1 1 calc R U . . .
H20C H -0.1675 0.3256 0.0494 0.040 Uiso 1 1 calc R U . . .
C21 C 0.1195(3) 0.28971(14) 0.03649(15) 0.0298(7) Uani 1 1 d . . . . .
C22 C 0.1565(4) 0.32323(18) -0.0125(2) 0.0591(12) Uani 1 1 d . . . . .
H22A H 0.1973 0.3632 0.0056 0.089 Uiso 1 1 calc R U . . .
H22B H 0.0977 0.3373 -0.0473 0.089 Uiso 1 1 calc R U . . .
H22C H 0.1995 0.2917 -0.0286 0.089 Uiso 1 1 calc R U . . .
C23 C 0.0245(2) 0.42081(14) 0.33054(16) 0.0290(7) Uani 1 1 d . . . . .
H23B H -0.0077 0.4122 0.2850 0.035 Uiso 1 1 calc R U . . .
H23A H 0.0627 0.4641 0.3343 0.035 Uiso 1 1 calc R U . . .
C24 C -0.0591(2) 0.42718(14) 0.36446(15) 0.0285(7) Uani 1 1 d . . . . .
H24A H -0.0265 0.4269 0.4107 0.034 Uiso 1 1 calc R U . . .
H24B H -0.0938 0.4715 0.3535 0.034 Uiso 1 1 calc R U . . .
C25 C -0.2342(2) 0.39406(15) 0.30242(16) 0.0324(7) Uani 1 1 d . . . . .
H25A H -0.2389 0.4441 0.3027 0.039 Uiso 1 1 calc R U . . .
H25B H -0.2933 0.3758 0.3157 0.039 Uiso 1 1 calc R U . . .
C26 C -0.2427(3) 0.37081(14) 0.23577(14) 0.0303(7) Uani 1 1 d . . . . .
H26B H -0.2991 0.3959 0.2060 0.036 Uiso 1 1 calc R U . . .
H26A H -0.1778 0.3815 0.2250 0.036 Uiso 1 1 calc R U . . .
C27 C -0.1929(2) 0.25020(13) 0.25614(13) 0.0211(6) Uani 1 1 d . . . . .
C28 C -0.3580(2) 0.26918(14) 0.19890(13) 0.0229(6) Uani 1 1 d . . . . .
C29 C -0.3447(2) 0.19971(14) 0.20793(13) 0.0204(5) Uani 1 1 d . . . . .
C30 C -0.4525(2) 0.29660(16) 0.16742(14) 0.0314(7) Uani 1 1 d . . . . .
H30 H -0.4622 0.3441 0.1613 0.038 Uiso 1 1 calc R U . . .
C31 C -0.5322(2) 0.25084(18) 0.14526(16) 0.0360(8) Uani 1 1 d . . . . .
H31A H -0.5985 0.2675 0.1235 0.043 Uiso 1 1 calc R U . . .
C32 C -0.5182(2) 0.18164(18) 0.15388(15) 0.0337(7) Uani 1 1 d . . . . .
H32A H -0.5749 0.1522 0.1378 0.040 Uiso 1 1 calc R U . . .
C33 C -0.4237(2) 0.15419(16) 0.18534(14) 0.0279(6) Uani 1 1 d . . . . .
H33 H -0.4139 0.1067 0.1911 0.033 Uiso 1 1 calc R U . . .
C34 C -0.1948(2) 0.12416(13) 0.26034(15) 0.0267(6) Uani 1 1 d . . . . .
H34A H -0.1215 0.1302 0.2816 0.040 Uiso 1 1 calc R U . . .
H34C H -0.2026 0.0962 0.2224 0.040 Uiso 1 1 calc R U . . .
H34B H -0.2285 0.1017 0.2892 0.040 Uiso 1 1 calc R U . . .
C35 C 0.0678(2) 0.30002(13) 0.35333(13) 0.0208(5) Uani 1 1 d . . . . .
C36 C 0.1995(2) 0.37396(13) 0.38936(13) 0.0193(5) Uani 1 1 d . . . . .
C37 C 0.2366(2) 0.30872(13) 0.40622(12) 0.0187(5) Uani 1 1 d . . . . .
C38 C 0.2628(2) 0.43028(14) 0.40624(14) 0.0242(6) Uani 1 1 d . . . . .
H38A H 0.2377 0.4750 0.3960 0.029 Uiso 1 1 calc R U . . .
C39 C 0.3646(2) 0.41770(15) 0.43884(14) 0.0262(6) Uani 1 1 d . . . . .
H39A H 0.4106 0.4549 0.4507 0.031 Uiso 1 1 calc R U . . .
C40 C 0.4013(2) 0.35239(15) 0.45470(14) 0.0257(6) Uani 1 1 d . . . . .
H40A H 0.4717 0.3461 0.4769 0.031 Uiso 1 1 calc R U . . .
C41 C 0.3383(2) 0.29648(14) 0.43909(13) 0.0222(6) Uani 1 1 d . . . . .
H41A H 0.3632 0.2519 0.4503 0.027 Uiso 1 1 calc R U . . .
C42 C 0.1599(2) 0.19231(13) 0.39236(15) 0.0263(6) Uani 1 1 d . . . . .
H42C H 0.0971 0.1713 0.3659 0.039 Uiso 1 1 calc R U . . .
H42B H 0.1668 0.1818 0.4370 0.039 Uiso 1 1 calc R U . . .
H42A H 0.2197 0.1746 0.3804 0.039 Uiso 1 1 calc R U . . .
C43 C 0.1267(3) 0.49531(17) 0.06518(19) 0.0426(8) Uani 1 1 d . . . . .
H43A H 0.1757 0.4783 0.0431 0.064 Uiso 1 1 calc R U . . .
H43B H 0.0618 0.4703 0.0507 0.064 Uiso 1 1 calc R U . . .
H43C H 0.1551 0.4889 0.1109 0.064 Uiso 1 1 calc R U . . .
C44 C 0.1080(3) 0.56689(17) 0.05156(16) 0.0352(7) Uani 1 1 d . . . . .
C21B C -0.0947(2) 0.16409(16) 0.42861(15) 0.0305(7) Uani 1 1 d . . . . .
C22B C -0.0932(3) 0.10266(19) 0.46657(19) 0.0541(10) Uani 1 1 d . . . . .
H22D H -0.1541 0.0751 0.4473 0.081 Uiso 1 1 calc R U . . .
H22E H -0.0937 0.1154 0.5096 0.081 Uiso 1 1 calc R U . . .
H22F H -0.0310 0.0765 0.4681 0.081 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Cu2 2.4641(5) . ?
Ag1 Cu1 2.4774(5) . ?
Ag1 C5 2.566(3) . ?
Ag1 C35 2.640(3) . ?
Ag1 C27 2.666(3) . ?
Cu1 C13 1.943(3) . ?
Cu1 C5 1.956(3) . ?
Cu1 N6 2.027(2) . ?
Cu1 N1 2.187(12) . ?
Cu1 N1A 2.12(6) . ?
Cu2 C35 1.941(3) . ?
Cu2 C27 1.958(3) . ?
Cu2 N12 2.079(2) . ?
Cu2 N7 2.182(2) . ?
F1A P1A 1.590(2) . ?
F2A P1A 1.587(2) . ?
F3A P1A 1.586(2) . ?
F4A P1A 1.593(2) . ?
F5A P1A 1.585(2) . ?
F6A P1A 1.583(2) . ?
F1B P1B 1.5958(18) . ?
F2B P1B 1.5961(19) . ?
F3B P1B 1.580(2) . ?
F4B P1B 1.587(2) . ?
F5B P1B 1.579(2) . ?
F6B P1B 1.591(2) . ?
F1C P1C 1.5919(19) . ?
F2C P1C 1.6056(19) . ?
F3C P1C 1.5893(19) . ?
F4C P1C 1.5844(18) . ?
F5C P1C 1.6054(18) . ?
F6C P1C 1.584(2) . ?
N1 C3 1.479(7) . ?
N1 C2 1.475(6) . ?
N2 C5 1.351(3) . ?
N2 C6 1.392(3) . ?
N2 C12 1.450(3) . ?
N3 C5 1.361(4) . ?
N3 C7 1.400(4) . ?
N3 C1 1.462(4) . ?
N3 C1A 1.479(9) . ?
N4 C13 1.355(3) . ?
N4 C15 1.396(4) . ?
N4 C4A 1.458(9) . ?
N4 C4 1.475(4) . ?
N5 C13 1.360(3) . ?
N5 C14 1.386(3) . ?
N5 C20 1.455(3) . ?
N6 C21 1.124(4) . ?
N7 C25 1.480(4) . ?
N7 C24 1.480(4) . ?
N7 H7 0.89(4) . ?
N8 C27 1.358(3) . ?
N8 C28 1.393(4) . ?
N8 C26 1.462(3) . ?
N9 C27 1.352(3) . ?
N9 C29 1.395(3) . ?
N9 C34 1.458(3) . ?
N10 C35 1.359(3) . ?
N10 C36 1.393(3) . ?
N10 C23 1.455(3) . ?
N11 C35 1.356(3) . ?
N11 C37 1.384(3) . ?
N11 C42 1.455(3) . ?
N12 C21B 1.134(4) . ?
N13 C44 1.131(4) . ?
N1A C3A 1.467(10) . ?
N1A C2A 1.471(10) . ?
N1A H1AZ 1.0000 . ?
O1 H1C 0.8499 . ?
O1 H1D 0.8501 . ?
C1 C2 1.519(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2B 0.9900 . ?
C2 H2A 0.9900 . ?
C3 C4 1.506(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C1A C2A 1.47(3) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.56(3) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C6 C7 1.383(4) . ?
C6 C11 1.385(4) . ?
C7 C8 1.387(4) . ?
C8 C9 1.388(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C15 1.381(4) . ?
C14 C19 1.386(4) . ?
C15 C16 1.393(4) . ?
C16 C17 1.378(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.462(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.519(4) . ?
C23 H23B 0.9900 . ?
C23 H23A 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.507(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26B 0.9900 . ?
C26 H26A 0.9900 . ?
C28 C30 1.384(4) . ?
C28 C29 1.389(4) . ?
C29 C33 1.380(4) . ?
C30 C31 1.388(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.384(4) . ?
C32 H32A 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34C 0.9800 . ?
C34 H34B 0.9800 . ?
C36 C38 1.389(4) . ?
C36 C37 1.394(4) . ?
C37 C41 1.388(4) . ?
C38 C39 1.388(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.390(4) . ?
C39 H39A 0.9500 . ?
C40 C41 1.378(4) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 H42C 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42A 0.9800 . ?
C43 C44 1.451(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C21B C22B 1.468(4) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 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
Cu2 Ag1 Cu1 176.830(14) . . ?
Cu2 Ag1 C5 137.56(6) . . ?
Cu1 Ag1 C5 45.60(6) . . ?
Cu2 Ag1 C35 44.55(6) . . ?
Cu1 Ag1 C35 138.58(6) . . ?
C5 Ag1 C35 93.09(9) . . ?
Cu2 Ag1 C27 44.67(6) . . ?
Cu1 Ag1 C27 132.16(6) . . ?
C5 Ag1 C27 176.49(8) . . ?
C35 Ag1 C27 88.93(8) . . ?
C13 Cu1 C5 147.02(12) . . ?
C13 Cu1 N6 105.29(11) . . ?
C5 Cu1 N6 99.77(11) . . ?
C13 Cu1 N1 95.76(17) . . ?
C5 Cu1 N1 97.10(13) . . ?
N6 Cu1 N1 106.9(3) . . ?
C13 Cu1 N1A 93.4(10) . . ?
C5 Cu1 N1A 99.1(5) . . ?
N6 Cu1 N1A 107.7(16) . . ?
C13 Cu1 Ag1 77.46(8) . . ?
C5 Cu1 Ag1 69.59(9) . . ?
N6 Cu1 Ag1 137.04(7) . . ?
N1 Cu1 Ag1 115.5(3) . . ?
N1A Cu1 Ag1 115.0(16) . . ?
C35 Cu2 C27 144.74(12) . . ?
C35 Cu2 N12 104.50(11) . . ?
C27 Cu2 N12 101.99(11) . . ?
C35 Cu2 N7 97.59(10) . . ?
C27 Cu2 N7 97.73(10) . . ?
N12 Cu2 N7 104.74(9) . . ?
C35 Cu2 Ag1 72.53(8) . . ?
C27 Cu2 Ag1 73.14(8) . . ?
N12 Cu2 Ag1 126.16(7) . . ?
N7 Cu2 Ag1 129.10(6) . . ?
C3 N1 C2 111.0(4) . . ?
C3 N1 Cu1 106.1(7) . . ?
C2 N1 Cu1 114.3(4) . . ?
C5 N2 C6 111.4(2) . . ?
C5 N2 C12 125.2(2) . . ?
C6 N2 C12 123.3(2) . . ?
C5 N3 C7 110.8(2) . . ?
C5 N3 C1 123.3(3) . . ?
C7 N3 C1 125.8(2) . . ?
C5 N3 C1A 127.7(8) . . ?
C7 N3 C1A 112.1(8) . . ?
C13 N4 C15 110.8(2) . . ?
C13 N4 C4A 117.3(8) . . ?
C15 N4 C4A 127.8(8) . . ?
C13 N4 C4 126.8(2) . . ?
C15 N4 C4 121.2(2) . . ?
C13 N5 C14 111.2(2) . . ?
C13 N5 C20 124.7(2) . . ?
C14 N5 C20 124.0(2) . . ?
C21 N6 Cu1 174.9(3) . . ?
C25 N7 C24 113.3(2) . . ?
C25 N7 Cu2 114.21(17) . . ?
C24 N7 Cu2 113.22(16) . . ?
C25 N7 H7 103(3) . . ?
C24 N7 H7 109(3) . . ?
Cu2 N7 H7 103(3) . . ?
C27 N8 C28 111.4(2) . . ?
C27 N8 C26 123.1(2) . . ?
C28 N8 C26 125.0(2) . . ?
C27 N9 C29 111.1(2) . . ?
C27 N9 C34 124.6(2) . . ?
C29 N9 C34 124.4(2) . . ?
C35 N10 C36 111.0(2) . . ?
C35 N10 C23 122.8(2) . . ?
C36 N10 C23 126.0(2) . . ?
C35 N11 C37 111.5(2) . . ?
C35 N11 C42 124.9(2) . . ?
C37 N11 C42 123.6(2) . . ?
C21B N12 Cu2 162.8(2) . . ?
C3A N1A C2A 114(2) . . ?
C3A N1A Cu1 117(3) . . ?
C2A N1A Cu1 109(3) . . ?
C3A N1A H1AZ 105.1 . . ?
C2A N1A H1AZ 105.1 . . ?
Cu1 N1A H1AZ 105.1 . . ?
H1C O1 H1D 108.5 . . ?
F6A P1A F5A 92.00(17) . . ?
F6A P1A F3A 89.59(14) . . ?
F5A P1A F3A 178.38(15) . . ?
F6A P1A F2A 90.55(16) . . ?
F5A P1A F2A 90.07(14) . . ?
F3A P1A F2A 89.61(13) . . ?
F6A P1A F1A 89.26(13) . . ?
F5A P1A F1A 89.24(13) . . ?
F3A P1A F1A 91.08(12) . . ?
F2A P1A F1A 179.28(13) . . ?
F6A P1A F4A 177.46(15) . . ?
F5A P1A F4A 90.26(15) . . ?
F3A P1A F4A 88.15(12) . . ?
F2A P1A F4A 90.60(15) . . ?
F1A P1A F4A 89.63(13) . . ?
F5B P1B F3B 179.24(14) . . ?
F5B P1B F4B 89.37(14) . . ?
F3B P1B F4B 90.90(15) . . ?
F5B P1B F6B 88.67(14) . . ?
F3B P1B F6B 91.06(15) . . ?
F4B P1B F6B 178.03(15) . . ?
F5B P1B F1B 90.23(12) . . ?
F3B P1B F1B 89.06(12) . . ?
F4B P1B F1B 90.45(12) . . ?
F6B P1B F1B 89.31(10) . . ?
F5B P1B F2B 90.54(13) . . ?
F3B P1B F2B 90.17(13) . . ?
F4B P1B F2B 90.29(12) . . ?
F6B P1B F2B 89.97(11) . . ?
F1B P1B F2B 178.94(14) . . ?
F6C P1C F4C 179.69(13) . . ?
F6C P1C F3C 90.10(12) . . ?
F4C P1C F3C 90.01(11) . . ?
F6C P1C F1C 90.15(11) . . ?
F4C P1C F1C 90.14(10) . . ?
F3C P1C F1C 90.10(11) . . ?
F6C P1C F5C 90.24(12) . . ?
F4C P1C F5C 89.65(10) . . ?
F3C P1C F5C 179.60(13) . . ?
F1C P1C F5C 90.11(11) . . ?
F6C P1C F2C 90.42(12) . . ?
F4C P1C F2C 89.29(11) . . ?
F3C P1C F2C 90.13(10) . . ?
F1C P1C F2C 179.38(12) . . ?
F5C P1C F2C 89.66(10) . . ?
N3 C1 C2 111.1(3) . . ?
N3 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N3 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N1 C2 C1 113.0(6) . . ?
N1 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
N1 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
H2B C2 H2A 107.8 . . ?
N1 C3 C4 114.1(3) . . ?
N1 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
N1 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
N4 C4 C3 114.9(3) . . ?
N4 C4 H4A 108.5 . . ?
C3 C4 H4A 108.5 . . ?
N4 C4 H4B 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C2A C1A N3 113.1(14) . . ?
C2A C1A H1AA 109.0 . . ?
N3 C1A H1AA 109.0 . . ?
C2A C1A H1AB 109.0 . . ?
N3 C1A H1AB 109.0 . . ?
H1AA C1A H1AB 107.8 . . ?
N1A C2A C1A 118.0(17) . . ?
N1A C2A H2AA 107.8 . . ?
C1A C2A H2AA 107.8 . . ?
N1A C2A H2AB 107.8 . . ?
C1A C2A H2AB 107.8 . . ?
H2AA C2A H2AB 107.1 . . ?
N1A C3A C4A 108(3) . . ?
N1A C3A H3AA 110.1 . . ?
C4A C3A H3AA 110.1 . . ?
N1A C3A H3AB 110.1 . . ?
C4A C3A H3AB 110.1 . . ?
H3AA C3A H3AB 108.4 . . ?
N4 C4A C3A 104.1(13) . . ?
N4 C4A H4AA 110.9 . . ?
C3A C4A H4AA 110.9 . . ?
N4 C4A H4AB 110.9 . . ?
C3A C4A H4AB 110.9 . . ?
H4AA C4A H4AB 108.9 . . ?
N2 C5 N3 105.5(2) . . ?
N2 C5 Cu1 128.5(2) . . ?
N3 C5 Cu1 121.2(2) . . ?
N2 C5 Ag1 110.56(19) . . ?
N3 C5 Ag1 120.2(2) . . ?
Cu1 C5 Ag1 64.81(8) . . ?
C7 C6 C11 122.1(3) . . ?
C7 C6 N2 106.2(2) . . ?
C11 C6 N2 131.7(2) . . ?
C6 C7 C8 121.5(3) . . ?
C6 C7 N3 106.0(2) . . ?
C8 C7 N3 132.5(3) . . ?
C7 C8 C9 116.2(3) . . ?
C7 C8 H8 121.9 . . ?
C9 C8 H8 121.9 . . ?
C10 C9 C8 122.2(3) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C11 C10 C9 121.5(3) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C6 116.5(3) . . ?
C10 C11 H11 121.8 . . ?
C6 C11 H11 121.8 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 N5 105.4(2) . . ?
N4 C13 Cu1 124.9(2) . . ?
N5 C13 Cu1 129.1(2) . . ?
C15 C14 N5 106.3(2) . . ?
C15 C14 C19 121.8(3) . . ?
N5 C14 C19 131.9(3) . . ?
C14 C15 C16 121.9(3) . . ?
C14 C15 N4 106.2(2) . . ?
C16 C15 N4 131.8(3) . . ?
C17 C16 C15 116.0(3) . . ?
C17 C16 H16 122.0 . . ?
C15 C16 H16 122.0 . . ?
C16 C17 C18 122.3(3) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C14 116.7(3) . . ?
C18 C19 H19 121.7 . . ?
C14 C19 H19 121.7 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 C22 178.6(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N10 C23 C24 112.2(2) . . ?
N10 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
N10 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
H23B C23 H23A 107.9 . . ?
N7 C24 C23 114.3(2) . . ?
N7 C24 H24A 108.7 . . ?
C23 C24 H24A 108.7 . . ?
N7 C24 H24B 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
N7 C25 C26 113.9(2) . . ?
N7 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
N7 C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
N8 C26 C25 111.9(3) . . ?
N8 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
N8 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
H26B C26 H26A 107.9 . . ?
N9 C27 N8 105.5(2) . . ?
N9 C27 Cu2 130.2(2) . . ?
N8 C27 Cu2 119.22(19) . . ?
N9 C27 Ag1 111.89(18) . . ?
N8 C27 Ag1 122.02(19) . . ?
Cu2 C27 Ag1 62.19(8) . . ?
C30 C28 C29 121.5(3) . . ?
C30 C28 N8 132.8(3) . . ?
C29 C28 N8 105.7(2) . . ?
C33 C29 C28 122.2(3) . . ?
C33 C29 N9 131.5(3) . . ?
C28 C29 N9 106.3(2) . . ?
C28 C30 C31 116.2(3) . . ?
C28 C30 H30 121.9 . . ?
C31 C30 H30 121.9 . . ?
C32 C31 C30 121.9(3) . . ?
C32 C31 H31A 119.0 . . ?
C30 C31 H31A 119.0 . . ?
C31 C32 C33 121.8(3) . . ?
C31 C32 H32A 119.1 . . ?
C33 C32 H32A 119.1 . . ?
C29 C33 C32 116.2(3) . . ?
C29 C33 H33 121.9 . . ?
C32 C33 H33 121.9 . . ?
N9 C34 H34A 109.5 . . ?
N9 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
N9 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34C C34 H34B 109.5 . . ?
N11 C35 N10 105.4(2) . . ?
N11 C35 Cu2 133.0(2) . . ?
N10 C35 Cu2 119.91(19) . . ?
N11 C35 Ag1 107.58(17) . . ?
N10 C35 Ag1 117.36(18) . . ?
Cu2 C35 Ag1 62.92(8) . . ?
C38 C36 N10 132.9(2) . . ?
C38 C36 C37 121.2(3) . . ?
N10 C36 C37 105.9(2) . . ?
N11 C37 C41 131.7(2) . . ?
N11 C37 C36 106.1(2) . . ?
C41 C37 C36 122.1(2) . . ?
C39 C38 C36 116.5(3) . . ?
C39 C38 H38A 121.8 . . ?
C36 C38 H38A 121.8 . . ?
C38 C39 C40 122.0(3) . . ?
C38 C39 H39A 119.0 . . ?
C40 C39 H39A 119.0 . . ?
C41 C40 C39 121.7(3) . . ?
C41 C40 H40A 119.2 . . ?
C39 C40 H40A 119.2 . . ?
C40 C41 C37 116.5(3) . . ?
C40 C41 H41A 121.7 . . ?
C37 C41 H41A 121.7 . . ?
N11 C42 H42C 109.5 . . ?
N11 C42 H42B 109.5 . . ?
H42C C42 H42B 109.5 . . ?
N11 C42 H42A 109.5 . . ?
H42C C42 H42A 109.5 . . ?
H42B C42 H42A 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N13 C44 C43 179.4(5) . . ?
N12 C21B C22B 178.6(4) . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?

_refine_diff_density_max         0.693
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.092

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

data_9
_database_code_depnum_ccdc_archive 'CCDC 1570344'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-04-16 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            'C76 H80 Ag3 F18 N16 P3'
_chemical_formula_weight         1976.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.2058(9)
_cell_length_b                   15.2084(9)
_cell_length_c                   21.1536(13)
_cell_angle_alpha                83.1070(10)
_cell_angle_beta                 69.9220(10)
_cell_angle_gamma                62.2930(10)
_cell_volume                     4063.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9146
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      27.24

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_F_000             1992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.400
_exptl_absorpt_coefficient_mu    0.870
_shelx_estimated_absorpt_T_min   0.696
_shelx_estimated_absorpt_T_max   0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6955
_exptl_absorpt_correction_T_max  0.7223
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36512
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.026
_diffrn_reflns_theta_max         27.353
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             17973
_reflns_number_gt                14012
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1096P)²+3.4252P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17973
_refine_ls_number_parameters     1109
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1817
_refine_ls_wR_factor_gt          0.1495
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.67043(3) -0.00505(3) 0.16757(2) 0.02058(10) Uani 1 1 d . . . . .
Ag2 Ag 0.75271(3) 0.02280(2) 0.28989(2) 0.01866(10) Uani 1 1 d . . . . .
Ag3 Ag 0.51817(3) 0.06213(2) 0.31421(2) 0.01969(10) Uani 1 1 d . . . . .
F1 F 0.7789(3) 0.1700(3) 0.50593(18) 0.0440(9) Uani 1 1 d . . . . .
F2 F 0.7163(3) -0.0026(3) 0.5017(2) 0.0504(10) Uani 1 1 d . . . . .
F3 F 0.7550(3) 0.1050(4) 0.42650(19) 0.0614(12) Uani 1 1 d . . . . .
F4 F 0.8690(3) 0.0054(3) 0.48022(19) 0.0498(10) Uani 1 1 d . . . . .
F5 F 0.7419(3) 0.0621(3) 0.57950(17) 0.0463(9) Uani 1 1 d . . . . .
F6 F 0.6268(2) 0.1628(3) 0.5261(2) 0.0479(9) Uani 1 1 d . . . . .
F7 F 0.5904(6) 0.6250(4) 0.2828(3) 0.113(2) Uani 1 1 d . . . . .
F8 F 0.6360(5) 0.4747(5) 0.1743(3) 0.106(2) Uani 1 1 d . . . . .
F9 F 0.6778(5) 0.4644(4) 0.2670(3) 0.0919(18) Uani 1 1 d . . . . .
F10 F 0.7082(4) 0.5668(5) 0.1867(3) 0.0881(15) Uani 1 1 d . U . . .
F11 F 0.5404(4) 0.6362(4) 0.1899(3) 0.0762(14) Uani 1 1 d . . . . .
F12 F 0.5146(4) 0.5299(5) 0.2690(3) 0.0894(18) Uani 1 1 d . . . . .
F13 F 0.1712(4) 0.5788(3) 0.1399(2) 0.0560(10) Uani 1 1 d . . . . .
F14 F 0.1071(4) 0.4025(3) 0.1761(2) 0.0649(12) Uani 1 1 d . U . . .
F15 F 0.0903(7) 0.5233(6) 0.2337(3) 0.079(3) Uani 0.752(12) 1 d . . P A 1
F16 F 0.2516(5) 0.4208(4) 0.1684(4) 0.071(3) Uani 0.752(12) 1 d . . P A 1
F17 F 0.1915(8) 0.4524(7) 0.0809(3) 0.089(3) Uani 0.752(12) 1 d . . P A 1
F18 F 0.0318(6) 0.5551(4) 0.1463(5) 0.079(3) Uani 0.752(12) 1 d . . P A 1
F15' F 0.0219(12) 0.5769(11) 0.2033(9) 0.047(6) Uani 0.248(12) 1 d . . P A 2
F16' F 0.171(2) 0.4711(17) 0.2245(9) 0.062(6) Uani 0.248(12) 1 d . U P A 2
F17' F 0.2410(13) 0.4166(12) 0.1176(10) 0.058(6) Uani 0.248(12) 1 d . U P A 2
F18' F 0.095(2) 0.5223(17) 0.0970(10) 0.061(6) Uani 0.248(12) 1 d . U P A 2
N1 N 0.4421(3) 0.0983(3) 0.16682(19) 0.0177(8) Uani 1 1 d . . . . .
N2 N 0.4765(3) -0.0455(3) 0.21148(19) 0.0181(8) Uani 1 1 d . . . . .
N3 N 0.5627(3) -0.0952(3) 0.33331(19) 0.0167(8) Uani 1 1 d . . . . .
H3 H 0.6378 -0.1326 0.3084 0.020 Uiso 1 1 calc R U . . .
N4 N 0.7286(3) -0.1361(3) 0.39347(18) 0.0160(7) Uani 1 1 d . . . . .
N5 N 0.8879(3) -0.1913(3) 0.32418(19) 0.0167(8) Uani 1 1 d . . . . .
N6 N 0.3460(3) 0.2797(3) 0.33034(19) 0.0166(8) Uani 1 1 d . . . . .
N7 N 0.4717(3) 0.2694(3) 0.36168(19) 0.0163(8) Uani 1 1 d . . . . .
N8 N 0.6941(3) 0.1770(3) 0.2579(2) 0.0202(8) Uani 1 1 d . . . . .
H8 H 0.6333 0.1916 0.2444 0.024 Uiso 1 1 calc R U . . .
N9 N 0.8626(3) 0.0384(3) 0.1299(2) 0.0201(8) Uani 1 1 d . . . . .
N10 N 0.9103(3) -0.1199(3) 0.12630(19) 0.0202(8) Uani 1 1 d . . . . .
N11 N 0.5293(4) 0.3161(3) 0.1941(3) 0.0336(11) Uani 1 1 d . . . . .
N12 N 0.9283(4) 0.0484(4) 0.2786(3) 0.0387(12) Uani 1 1 d . . . . .
N13 N 0.7612(3) 0.7170(3) 0.2787(2) 0.0300(10) Uani 1 1 d . . . . .
N14 N 0.9527(11) 0.2741(10) 0.1404(8) 0.190(6) Uani 1 1 d D U . . .
N15 N 0.5567(9) 0.3966(8) 0.5171(7) 0.067(3) Uani 0.659(11) 1 d D U P B 1
N16 N 0.549(2) 0.469(3) 0.0045(18) 0.209(9) Uani 0.560(15) 1 d D U P C 1
N15' N 0.5189(18) 0.4297(19) 0.5192(13) 0.067(3) Uani 0.341(11) 1 d D . P B 2
N16' N 0.860(3) 0.302(3) 0.0159(18) 0.209(9) Uani 0.440(15) 1 d D . P C 2
P1 P 0.74835(10) 0.08342(11) 0.50361(7) 0.0280(3) Uani 1 1 d . . . . .
P2 P 0.60833(13) 0.55205(11) 0.22963(8) 0.0349(3) Uani 1 1 d . U . . .
P3 P 0.13952(12) 0.49014(10) 0.15758(7) 0.0308(3) Uani 1 1 d . . . . .
C1 C 0.4540(4) 0.1856(3) 0.1367(2) 0.0208(10) Uani 1 1 d . . . . .
H1A H 0.5052 0.1918 0.1509 0.025 Uiso 1 1 calc R U . . .
H1B H 0.3874 0.2443 0.1543 0.025 Uiso 1 1 calc R U . . .
C2 C 0.5175(3) 0.0184(3) 0.1857(2) 0.0183(9) Uani 1 1 d . . . . .
C3 C 0.3522(3) 0.0849(3) 0.1808(2) 0.0177(9) Uani 1 1 d . . . . .
C4 C 0.2558(4) 0.1441(4) 0.1717(2) 0.0257(11) Uani 1 1 d . . . . .
H4 H 0.2402 0.2064 0.1539 0.031 Uiso 1 1 calc R U . . .
C5 C 0.1837(4) 0.1065(5) 0.1903(3) 0.0352(14) Uani 1 1 d . . . . .
H5 H 0.1185 0.1437 0.1844 0.042 Uiso 1 1 calc R U . . .
C6 C 0.2081(4) 0.0130(5) 0.2178(3) 0.0372(14) Uani 1 1 d . . . . .
H6 H 0.1587 -0.0110 0.2289 0.045 Uiso 1 1 calc R U . . .
C7 C 0.3028(4) -0.0451(4) 0.2294(3) 0.0278(11) Uani 1 1 d . . . . .
H7 H 0.3175 -0.1062 0.2491 0.033 Uiso 1 1 calc R U . . .
C8 C 0.3745(3) -0.0064(3) 0.2095(2) 0.0177(9) Uani 1 1 d . . . . .
C9 C 0.5313(4) -0.1419(3) 0.2373(2) 0.0211(10) Uani 1 1 d . . . . .
H9A H 0.6064 -0.1662 0.2153 0.025 Uiso 1 1 calc R U . . .
H9B H 0.5118 -0.1885 0.2256 0.025 Uiso 1 1 calc R U . . .
C10 C 0.5078(4) -0.1394(3) 0.3129(2) 0.0210(9) Uani 1 1 d . . . . .
H10A H 0.4327 -0.1013 0.3347 0.025 Uiso 1 1 calc R U . . .
H10B H 0.5287 -0.2066 0.3282 0.025 Uiso 1 1 calc R U . . .
C11 C 0.5500(3) -0.1085(3) 0.4050(2) 0.0193(9) Uani 1 1 d . . . . .
H11A H 0.5703 -0.1780 0.4143 0.023 Uiso 1 1 calc R U . . .
H11B H 0.4765 -0.0704 0.4313 0.023 Uiso 1 1 calc R U . . .
C12 C 0.6167(3) -0.0749(4) 0.4267(2) 0.0205(10) Uani 1 1 d . . . . .
H12A H 0.5983 -0.0061 0.4158 0.025 Uiso 1 1 calc R U . . .
H12B H 0.6010 -0.0789 0.4751 0.025 Uiso 1 1 calc R U . . .
C13 C 0.7907(3) -0.1117(3) 0.3397(2) 0.0159(9) Uani 1 1 d . . . . .
C14 C 0.7842(3) -0.2314(3) 0.4132(2) 0.0190(9) Uani 1 1 d . . . . .
C15 C 0.7551(4) -0.2890(4) 0.4638(2) 0.0243(10) Uani 1 1 d . . . . .
H15 H 0.6865 -0.2655 0.4932 0.029 Uiso 1 1 calc R U . . .
C16 C 0.8318(4) -0.3824(4) 0.4690(3) 0.0293(11) Uani 1 1 d . . . . .
H16 H 0.8146 -0.4229 0.5024 0.035 Uiso 1 1 calc R U . . .
C17 C 0.9361(4) -0.4175(4) 0.4243(3) 0.0296(11) Uani 1 1 d . . . . .
H17 H 0.9864 -0.4805 0.4293 0.036 Uiso 1 1 calc R U . . .
C18 C 0.9652(4) -0.3606(4) 0.3733(3) 0.0241(10) Uani 1 1 d . . . . .
H18 H 1.0334 -0.3842 0.3433 0.029 Uiso 1 1 calc R U . . .
C19 C 0.8862(3) -0.2656(3) 0.3694(2) 0.0179(9) Uani 1 1 d . . . . .
C20 C 0.9811(3) -0.1979(3) 0.2710(2) 0.0181(9) Uani 1 1 d . . . . .
H20A H 0.9616 -0.1395 0.2446 0.022 Uiso 1 1 calc R U . . .
H20B H 1.0088 -0.2555 0.2416 0.022 Uiso 1 1 calc R U . . .
C21 C 0.2821(3) 0.2535(3) 0.3054(2) 0.0183(9) Uani 1 1 d . . . . .
H21A H 0.3233 0.1854 0.2871 0.022 Uiso 1 1 calc R U . . .
H21B H 0.2650 0.2959 0.2689 0.022 Uiso 1 1 calc R U . . .
C22 C 0.4407(4) 0.2155(3) 0.3356(2) 0.0194(9) Uani 1 1 d . . . . .
C23 C 0.3154(3) 0.3756(3) 0.3519(2) 0.0169(9) Uani 1 1 d . . . . .
C24 C 0.2280(3) 0.4649(3) 0.3545(2) 0.0174(9) Uani 1 1 d . . . . .
H24 H 0.1746 0.4694 0.3403 0.021 Uiso 1 1 calc R U . . .
C25 C 0.2239(4) 0.5482(3) 0.3794(2) 0.0233(10) Uani 1 1 d . . . . .
H25 H 0.1665 0.6099 0.3816 0.028 Uiso 1 1 calc R U . . .
C26 C 0.3040(4) 0.5409(3) 0.4009(2) 0.0215(10) Uani 1 1 d . . . . .
H26 H 0.2973 0.5976 0.4187 0.026 Uiso 1 1 calc R U . . .
C27 C 0.3934(4) 0.4517(3) 0.3966(2) 0.0210(10) Uani 1 1 d . . . . .
H27 H 0.4478 0.4474 0.4096 0.025 Uiso 1 1 calc R U . . .
C28 C 0.3968(3) 0.3694(3) 0.3720(2) 0.0151(8) Uani 1 1 d . . . . .
C29 C 0.5712(4) 0.2324(3) 0.3751(2) 0.0217(10) Uani 1 1 d . . . . .
H29A H 0.5956 0.1625 0.3847 0.026 Uiso 1 1 calc R U . . .
H29B H 0.5590 0.2679 0.4149 0.026 Uiso 1 1 calc R U . . .
C30 C 0.6562(4) 0.2448(3) 0.3164(3) 0.0233(10) Uani 1 1 d . . . . .
H30A H 0.6285 0.3129 0.3028 0.028 Uiso 1 1 calc R U . . .
H30B H 0.7149 0.2317 0.3310 0.028 Uiso 1 1 calc R U . . .
C31 C 0.7703(4) 0.1985(4) 0.1997(3) 0.0241(10) Uani 1 1 d . . . . .
H31A H 0.8348 0.1776 0.2096 0.029 Uiso 1 1 calc R U . . .
H31B H 0.7410 0.2697 0.1941 0.029 Uiso 1 1 calc R U . . .
C32 C 0.7960(4) 0.1463(4) 0.1341(3) 0.0247(10) Uani 1 1 d . . . . .
H32A H 0.7306 0.1589 0.1283 0.030 Uiso 1 1 calc R U . . .
H32B H 0.8310 0.1753 0.0971 0.030 Uiso 1 1 calc R U . . .
C33 C 0.8256(4) -0.0293(4) 0.1406(2) 0.0218(10) Uani 1 1 d . . . . .
C34 C 0.9721(4) -0.0087(4) 0.1079(2) 0.0235(10) Uani 1 1 d . . . . .
C35 C 1.0450(4) 0.0277(4) 0.0916(3) 0.0328(12) Uani 1 1 d . . . . .
H35 H 1.0248 0.0955 0.0935 0.039 Uiso 1 1 calc R U . . .
C36 C 1.1492(4) -0.0420(5) 0.0722(3) 0.0416(15) Uani 1 1 d . . . . .
H36 H 1.2006 -0.0206 0.0619 0.050 Uiso 1 1 calc R U . . .
C37 C 1.1806(4) -0.1444(5) 0.0673(3) 0.0402(14) Uani 1 1 d . . . . .
H37 H 1.2519 -0.1885 0.0515 0.048 Uiso 1 1 calc R U . . .
C38 C 1.1079(4) -0.1808(4) 0.0856(3) 0.0309(12) Uani 1 1 d . . . . .
H38 H 1.1282 -0.2487 0.0848 0.037 Uiso 1 1 calc R U . . .
C39 C 1.0024(4) -0.1106(4) 0.1055(2) 0.0219(10) Uani 1 1 d . . . . .
C40 C 0.9040(4) -0.2143(4) 0.1308(3) 0.0246(10) Uani 1 1 d . . . . .
H40A H 0.8698 -0.2230 0.1775 0.030 Uiso 1 1 calc R U . . .
H40B H 0.9747 -0.2688 0.1166 0.030 Uiso 1 1 calc R U . . .
C41 C 0.4876(3) 0.1839(4) 0.0615(2) 0.0192(9) Uani 1 1 d . . . . .
C42 C 0.4707(5) 0.2729(4) 0.0309(3) 0.0320(12) Uani 1 1 d . . . . .
H42 H 0.4367 0.3315 0.0572 0.038 Uiso 1 1 calc R U . . .
C43 C 0.5043(5) 0.2759(5) -0.0399(3) 0.0415(14) Uani 1 1 d . . . . .
H43 H 0.4927 0.3360 -0.0606 0.050 Uiso 1 1 calc R U . . .
C44 C 0.5542(5) 0.1888(5) -0.0776(3) 0.0372(13) Uani 1 1 d . . . . .
H44 H 0.5763 0.1901 -0.1243 0.045 Uiso 1 1 calc R U . . .
C45 C 0.5722(4) 0.1005(4) -0.0481(3) 0.0322(12) Uani 1 1 d . . . . .
H45 H 0.6063 0.0422 -0.0747 0.039 Uiso 1 1 calc R U . . .
C46 C 0.5398(4) 0.0968(4) 0.0217(2) 0.0241(10) Uani 1 1 d . . . . .
H46 H 0.5531 0.0361 0.0417 0.029 Uiso 1 1 calc R U . . .
C47 C 1.0673(3) -0.2060(3) 0.2955(2) 0.0167(9) Uani 1 1 d . . . . .
C48 C 1.0417(4) -0.1603(4) 0.3566(2) 0.0235(10) Uani 1 1 d . . . . .
H48 H 0.9718 -0.1255 0.3832 0.028 Uiso 1 1 calc R U . . .
C49 C 1.1231(4) -0.1670(4) 0.3778(3) 0.0275(11) Uani 1 1 d . . . . .
H49 H 1.1069 -0.1375 0.4190 0.033 Uiso 1 1 calc R U . . .
C50 C 1.2255(4) -0.2167(4) 0.3379(3) 0.0286(11) Uani 1 1 d . . . . .
H50 H 1.2787 -0.2208 0.3522 0.034 Uiso 1 1 calc R U . . .
C51 C 1.2510(4) -0.2612(4) 0.2766(3) 0.0281(11) Uani 1 1 d . . . . .
H51 H 1.3209 -0.2942 0.2495 0.034 Uiso 1 1 calc R U . . .
C52 C 1.1713(4) -0.2563(3) 0.2552(2) 0.0214(10) Uani 1 1 d . . . . .
H52 H 1.1881 -0.2867 0.2142 0.026 Uiso 1 1 calc R U . . .
C53 C 0.1807(4) 0.2636(3) 0.3590(2) 0.0189(9) Uani 1 1 d . . . . .
C54 C 0.1827(4) 0.2096(5) 0.4160(3) 0.0356(13) Uani 1 1 d . . . . .
H54 H 0.2470 0.1683 0.4222 0.043 Uiso 1 1 calc R U . . .
C55 C 0.0924(5) 0.2153(6) 0.4639(3) 0.0452(16) Uani 1 1 d . . . . .
H55 H 0.0957 0.1765 0.5013 0.054 Uiso 1 1 calc R U . . .
C56 C -0.0035(4) 0.2790(4) 0.4562(3) 0.0388(15) Uani 1 1 d . . . . .
H56 H -0.0654 0.2860 0.4897 0.047 Uiso 1 1 calc R U . . .
C57 C -0.0076(4) 0.3317(4) 0.3996(4) 0.0455(16) Uani 1 1 d . . . . .
H57 H -0.0722 0.3730 0.3938 0.055 Uiso 1 1 calc R U . . .
C58 C 0.0857(4) 0.3239(4) 0.3497(3) 0.0383(14) Uani 1 1 d . . . . .
H58 H 0.0829 0.3594 0.3108 0.046 Uiso 1 1 calc R U . . .
C59 C 0.8441(4) -0.2190(4) 0.0880(2) 0.0250(10) Uani 1 1 d . . . . .
C60 C 0.8368(5) -0.1653(5) 0.0311(3) 0.0358(13) Uani 1 1 d . . . . .
H60 H 0.8700 -0.1247 0.0177 0.043 Uiso 1 1 calc R U . . .
C61 C 0.7802(6) -0.1712(5) -0.0067(3) 0.0438(15) Uani 1 1 d . . . . .
H61 H 0.7737 -0.1327 -0.0440 0.053 Uiso 1 1 calc R U . . .
C62 C 0.7345(5) -0.2330(5) 0.0109(3) 0.0401(14) Uani 1 1 d . . . . .
H62 H 0.6993 -0.2390 -0.0153 0.048 Uiso 1 1 calc R U . . .
C63 C 0.7408(5) -0.2869(5) 0.0682(3) 0.0375(13) Uani 1 1 d . . . . .
H63 H 0.7088 -0.3286 0.0806 0.045 Uiso 1 1 calc R U . . .
C64 C 0.7938(4) -0.2796(4) 0.1067(3) 0.0302(11) Uani 1 1 d . . . . .
H64 H 0.7962 -0.3152 0.1456 0.036 Uiso 1 1 calc R U . . .
C65 C 0.4744(4) 0.3966(4) 0.1886(3) 0.0324(12) Uani 1 1 d . . . . .
C66 C 0.4043(6) 0.4994(5) 0.1812(4) 0.0557(19) Uani 1 1 d . . . . .
H66A H 0.3386 0.5043 0.1821 0.084 Uiso 1 1 calc R U . . .
H66B H 0.4358 0.5215 0.1391 0.084 Uiso 1 1 calc R U . . .
H66C H 0.3923 0.5402 0.2175 0.084 Uiso 1 1 calc R U . . .
C67 C 0.9525(5) 0.0759(5) 0.3145(3) 0.0400(14) Uani 1 1 d . . . . .
C68 C 0.9871(6) 0.1097(7) 0.3604(4) 0.072(3) Uani 1 1 d . . . . .
H68A H 1.0187 0.0555 0.3865 0.108 Uiso 1 1 calc R U . . .
H68B H 0.9274 0.1631 0.3900 0.108 Uiso 1 1 calc R U . . .
H68C H 1.0374 0.1325 0.3343 0.108 Uiso 1 1 calc R U . . .
C69 C 0.7976(4) 0.6338(4) 0.2833(3) 0.0308(12) Uani 1 1 d . . . . .
C70 C 0.8472(6) 0.5262(5) 0.2886(5) 0.056(2) Uani 1 1 d . . . . .
H70A H 0.8625 0.4945 0.2469 0.085 Uiso 1 1 calc R U . . .
H70B H 0.8005 0.5078 0.3244 0.085 Uiso 1 1 calc R U . . .
H70C H 0.9113 0.5056 0.2980 0.085 Uiso 1 1 calc R U . . .
C71 C 0.9537(10) 0.3380(9) 0.1016(6) 0.114(4) Uani 1 1 d D U . . .
C72 C 0.9567(10) 0.4262(7) 0.0650(6) 0.102(4) Uani 1 1 d D U . . .
H72A H 0.9067 0.4851 0.0932 0.153 Uiso 1 1 calc R U . . .
H72B H 0.9394 0.4299 0.0248 0.153 Uiso 1 1 calc R U . . .
H72C H 1.0259 0.4209 0.0531 0.153 Uiso 1 1 calc R U . . .
C73 C 0.4606(8) 0.4520(8) 0.5519(5) 0.051(3) Uani 0.659(11) 1 d D U P B 1
C74 C 0.3783(9) 0.5566(9) 0.5500(8) 0.071(3) Uani 0.659(11) 1 d D U P B 1
H74D H 0.3441 0.5875 0.5945 0.107 Uiso 0.659(11) 1 calc R U P B 1
H74E H 0.3273 0.5551 0.5337 0.107 Uiso 0.659(11) 1 calc R U P B 1
H74F H 0.4110 0.5939 0.5205 0.107 Uiso 0.659(11) 1 calc R U P B 1
C75 C 0.633(3) 0.451(4) 0.007(2) 0.213(10) Uani 0.560(15) 1 d D U P C 1
C76 C 0.722(3) 0.443(3) 0.0270(18) 0.165(9) Uani 0.560(15) 1 d D U P C 1
H76A H 0.7406 0.4945 0.0073 0.248 Uiso 0.560(15) 1 calc R U P C 1
H76B H 0.7813 0.3792 0.0116 0.248 Uiso 0.560(15) 1 calc R U P C 1
H76C H 0.7001 0.4497 0.0752 0.248 Uiso 0.560(15) 1 calc R U P C 1
C73' C 0.5861(17) 0.4423(17) 0.4736(11) 0.051(3) Uani 0.341(11) 1 d D . P B 2
C74' C 0.6985(17) 0.404(2) 0.4246(11) 0.071(3) Uani 0.341(11) 1 d D . P B 2
H74A H 0.7182 0.3430 0.4023 0.107 Uiso 0.341(11) 1 calc R U P B 2
H74B H 0.7455 0.3922 0.4490 0.107 Uiso 0.341(11) 1 calc R U P B 2
H74C H 0.7024 0.4525 0.3918 0.107 Uiso 0.341(11) 1 calc R U P B 2
C75' C 0.773(3) 0.366(3) 0.031(2) 0.165(9) Uani 0.440(15) 1 d D U P C 2
C76' C 0.658(3) 0.428(4) 0.040(3) 0.213(10) Uani 0.440(15) 1 d D . P C 2
H76D H 0.6189 0.3967 0.0698 0.320 Uiso 0.440(15) 1 d R U P C 2
H76E H 0.6452 0.4359 -0.0028 0.320 Uiso 0.440(15) 1 d R U P C 2
H76F H 0.6348 0.4928 0.0585 0.320 Uiso 0.440(15) 1 d R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C2 2.081(4) . ?
Ag1 C33 2.085(5) . ?
Ag1 Ag3 3.1075(5) . ?
Ag1 Ag2 3.3792(5) . ?
Ag2 C13 2.105(5) . ?
Ag2 N8 2.200(4) . ?
Ag2 Ag3 3.1892(5) . ?
Ag3 C22 2.090(4) . ?
Ag3 N3 2.190(4) . ?
F1 P1 1.597(4) . ?
F2 P1 1.604(4) . ?
F3 P1 1.602(4) . ?
F4 P1 1.585(4) . ?
F5 P1 1.578(4) . ?
F6 P1 1.599(3) . ?
F7 P2 1.542(5) . ?
F8 P2 1.569(5) . ?
F9 P2 1.590(5) . ?
F10 P2 1.582(5) . ?
F11 P2 1.587(5) . ?
F12 P2 1.550(5) . ?
F13 P3 1.597(4) . ?
F14 P3 1.590(4) . ?
F15 P3 1.557(5) . ?
F16 P3 1.614(6) . ?
F17 P3 1.583(6) . ?
F18 P3 1.557(6) . ?
F15' P3 1.673(13) . ?
F16' P3 1.603(18) . ?
F17' P3 1.440(13) . ?
F18' P3 1.571(18) . ?
N1 C2 1.361(6) . ?
N1 C3 1.402(6) . ?
N1 C1 1.464(6) . ?
N2 C2 1.353(6) . ?
N2 C8 1.394(6) . ?
N2 C9 1.458(6) . ?
N3 C11 1.463(6) . ?
N3 C10 1.474(6) . ?
N3 H3 0.9800 . ?
N4 C13 1.346(6) . ?
N4 C14 1.395(6) . ?
N4 C12 1.456(5) . ?
N5 C13 1.362(5) . ?
N5 C19 1.394(6) . ?
N5 C20 1.443(6) . ?
N6 C22 1.348(6) . ?
N6 C23 1.392(5) . ?
N6 C21 1.464(5) . ?
N7 C22 1.358(6) . ?
N7 C28 1.398(5) . ?
N7 C29 1.467(6) . ?
N8 C30 1.481(6) . ?
N8 C31 1.498(6) . ?
N8 H8 0.9800 . ?
N9 C33 1.350(6) . ?
N9 C34 1.393(6) . ?
N9 C32 1.467(6) . ?
N10 C33 1.352(6) . ?
N10 C39 1.387(6) . ?
N10 C40 1.473(6) . ?
N11 C65 1.137(7) . ?
N12 C67 1.140(8) . ?
N13 C69 1.128(7) . ?
N14 C71 1.195(8) . ?
N15 C73 1.285(8) . ?
N15 C74 1.72(2) 2_666 ?
N16 C75 1.188(9) . ?
N16 N16 1.40(6) 2_665 ?
N15' C73' 1.213(9) . ?
N15' C73' 1.84(4) 2_666 ?
N16' C75' 1.188(9) . ?
C1 C41 1.495(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C3 C8 1.383(7) . ?
C3 C4 1.387(6) . ?
C4 C5 1.384(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.391(6) . ?
C7 H7 0.9300 . ?
C9 C10 1.514(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.534(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 C19 1.384(6) . ?
C14 C15 1.385(7) . ?
C15 C16 1.378(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.414(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.401(6) . ?
C18 H18 0.9300 . ?
C20 C47 1.517(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C53 1.519(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 C24 1.380(6) . ?
C23 C28 1.400(6) . ?
C24 C25 1.396(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.396(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.389(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.385(6) . ?
C27 H27 0.9300 . ?
C29 C30 1.522(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.520(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C34 C35 1.385(7) . ?
C34 C39 1.397(7) . ?
C35 C36 1.378(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.406(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.380(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.393(7) . ?
C38 H38 0.9300 . ?
C40 C59 1.516(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.378(7) . ?
C41 C46 1.386(6) . ?
C42 C43 1.409(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.366(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.357(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.391(7) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C52 1.384(6) . ?
C47 C48 1.387(6) . ?
C48 C49 1.414(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.365(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.384(8) . ?
C50 H50 0.9300 . ?
C51 C52 1.401(7) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C58 1.373(7) . ?
C53 C54 1.377(8) . ?
C54 C55 1.368(8) . ?
C54 H54 0.9300 . ?
C55 C56 1.380(9) . ?
C55 H55 0.9300 . ?
C56 C57 1.362(9) . ?
C56 H56 0.9300 . ?
C57 C58 1.408(8) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C60 1.379(8) . ?
C59 C64 1.398(7) . ?
C60 C61 1.396(8) . ?
C60 H60 0.9300 . ?
C61 C62 1.361(9) . ?
C61 H61 0.9300 . ?
C62 C63 1.385(9) . ?
C62 H62 0.9300 . ?
C63 C64 1.372(8) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C66 1.452(8) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C68 1.486(10) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.458(9) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 C72 1.479(8) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.506(9) . ?
C74 N15 1.72(2) 2_666 ?
C74 H74D 0.9600 . ?
C74 H74E 0.9600 . ?
C74 H74F 0.9600 . ?
C75 C76 1.507(9) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C73' C74' 1.529(9) . ?
C73' N15' 1.84(4) 2_666 ?
C74' H74A 0.9600 . ?
C74' H74B 0.9600 . ?
C74' H74C 0.9600 . ?
C75' C76' 1.507(9) . ?
C76' H76D 0.9600 . ?
C76' H76E 0.9600 . ?
C76' H76F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ag1 C33 175.08(18) . . ?
C2 Ag1 Ag3 63.90(12) . . ?
C33 Ag1 Ag3 120.93(13) . . ?
C2 Ag1 Ag2 122.61(12) . . ?
C33 Ag1 Ag2 62.25(13) . . ?
Ag3 Ag1 Ag2 58.720(11) . . ?
C13 Ag2 N8 168.71(15) . . ?
C13 Ag2 Ag3 93.67(12) . . ?
N8 Ag2 Ag3 82.94(10) . . ?
C13 Ag2 Ag1 105.43(11) . . ?
N8 Ag2 Ag1 81.70(10) . . ?
Ag3 Ag2 Ag1 56.382(10) . . ?
C22 Ag3 N3 157.47(16) . . ?
C22 Ag3 Ag1 115.08(13) . . ?
N3 Ag3 Ag1 87.45(10) . . ?
C22 Ag3 Ag2 99.03(13) . . ?
N3 Ag3 Ag2 90.20(9) . . ?
Ag1 Ag3 Ag2 64.898(11) . . ?
C2 N1 C3 110.2(4) . . ?
C2 N1 C1 124.4(4) . . ?
C3 N1 C1 125.4(4) . . ?
C2 N2 C8 110.4(4) . . ?
C2 N2 C9 125.0(4) . . ?
C8 N2 C9 124.6(4) . . ?
C11 N3 C10 110.0(4) . . ?
C11 N3 Ag3 108.1(3) . . ?
C10 N3 Ag3 116.9(3) . . ?
C11 N3 H3 107.1 . . ?
C10 N3 H3 107.1 . . ?
Ag3 N3 H3 107.1 . . ?
C13 N4 C14 111.3(4) . . ?
C13 N4 C12 126.0(4) . . ?
C14 N4 C12 122.7(4) . . ?
C13 N5 C19 109.9(4) . . ?
C13 N5 C20 126.0(4) . . ?
C19 N5 C20 124.0(4) . . ?
C22 N6 C23 111.3(4) . . ?
C22 N6 C21 125.2(4) . . ?
C23 N6 C21 123.6(4) . . ?
C22 N7 C28 110.7(4) . . ?
C22 N7 C29 126.5(4) . . ?
C28 N7 C29 122.8(4) . . ?
C30 N8 C31 109.9(4) . . ?
C30 N8 Ag2 108.9(3) . . ?
C31 N8 Ag2 115.7(3) . . ?
C30 N8 H8 107.3 . . ?
C31 N8 H8 107.3 . . ?
Ag2 N8 H8 107.3 . . ?
C33 N9 C34 110.4(4) . . ?
C33 N9 C32 123.9(4) . . ?
C34 N9 C32 125.4(4) . . ?
C33 N10 C39 110.5(4) . . ?
C33 N10 C40 124.1(4) . . ?
C39 N10 C40 125.4(4) . . ?
C73 N15 C74 120.0(9) . 2_666 ?
C75 N16 N16 155(6) . 2_665 ?
C73' N15' C73' 96.8(19) . 2_666 ?
F5 P1 F4 89.8(2) . . ?
F5 P1 F1 90.4(2) . . ?
F4 P1 F1 90.0(2) . . ?
F5 P1 F6 91.0(2) . . ?
F4 P1 F6 179.1(3) . . ?
F1 P1 F6 89.7(2) . . ?
F5 P1 F2 89.5(2) . . ?
F4 P1 F2 90.7(2) . . ?
F1 P1 F2 179.3(2) . . ?
F6 P1 F2 89.60(19) . . ?
F5 P1 F3 179.9(4) . . ?
F4 P1 F3 90.1(2) . . ?
F1 P1 F3 89.6(2) . . ?
F6 P1 F3 89.1(2) . . ?
F2 P1 F3 90.5(2) . . ?
F7 P2 F12 97.3(4) . . ?
F7 P2 F8 175.6(4) . . ?
F12 P2 F8 86.3(4) . . ?
F7 P2 F10 86.5(4) . . ?
F12 P2 F10 175.8(4) . . ?
F8 P2 F10 89.9(3) . . ?
F7 P2 F11 94.6(3) . . ?
F12 P2 F11 91.5(3) . . ?
F8 P2 F11 87.9(3) . . ?
F10 P2 F11 90.0(3) . . ?
F7 P2 F9 87.8(3) . . ?
F12 P2 F9 88.4(3) . . ?
F8 P2 F9 89.7(4) . . ?
F10 P2 F9 89.9(3) . . ?
F11 P2 F9 177.6(3) . . ?
F17' P3 F18' 94.1(13) . . ?
F15 P3 F18 91.3(5) . . ?
F15 P3 F17 177.9(5) . . ?
F18 P3 F17 90.1(5) . . ?
F17' P3 F14 86.7(8) . . ?
F15 P3 F14 88.4(3) . . ?
F18' P3 F14 93.7(7) . . ?
F18 P3 F14 87.9(3) . . ?
F17 P3 F14 90.1(4) . . ?
F17' P3 F13 93.8(8) . . ?
F15 P3 F13 90.9(3) . . ?
F18' P3 F13 86.6(7) . . ?
F18 P3 F13 92.0(3) . . ?
F17 P3 F13 90.5(3) . . ?
F14 P3 F13 179.3(3) . . ?
F17' P3 F16' 93.4(13) . . ?
F18' P3 F16' 172.2(13) . . ?
F14 P3 F16' 88.8(7) . . ?
F13 P3 F16' 90.8(7) . . ?
F15 P3 F16 89.5(5) . . ?
F18 P3 F16 178.7(4) . . ?
F17 P3 F16 89.0(5) . . ?
F14 P3 F16 91.2(3) . . ?
F13 P3 F16 88.9(3) . . ?
F17' P3 F15' 179.1(10) . . ?
F18' P3 F15' 85.5(12) . . ?
F14 P3 F15' 94.0(6) . . ?
F13 P3 F15' 85.4(6) . . ?
F16' P3 F15' 87.1(11) . . ?
N1 C1 C41 114.9(4) . . ?
N1 C1 H1A 108.5 . . ?
C41 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
C41 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
N2 C2 N1 106.5(4) . . ?
N2 C2 Ag1 127.6(3) . . ?
N1 C2 Ag1 125.6(3) . . ?
C8 C3 C4 121.6(4) . . ?
C8 C3 N1 106.1(4) . . ?
C4 C3 N1 132.3(5) . . ?
C5 C4 C3 117.3(5) . . ?
C5 C4 H4 121.4 . . ?
C3 C4 H4 121.4 . . ?
C4 C5 C6 120.6(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 122.6(5) . . ?
C7 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C6 C7 C8 115.8(5) . . ?
C6 C7 H7 122.1 . . ?
C8 C7 H7 122.1 . . ?
C3 C8 C7 122.2(4) . . ?
C3 C8 N2 106.8(4) . . ?
C7 C8 N2 131.0(5) . . ?
N2 C9 C10 113.8(4) . . ?
N2 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
N2 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N3 C10 C9 112.6(4) . . ?
N3 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
N3 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
N3 C11 C12 111.8(4) . . ?
N3 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N3 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N4 C12 C11 111.6(4) . . ?
N4 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
N4 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N4 C13 N5 106.2(4) . . ?
N4 C13 Ag2 128.6(3) . . ?
N5 C13 Ag2 125.1(3) . . ?
C19 C14 C15 121.7(4) . . ?
C19 C14 N4 105.5(4) . . ?
C15 C14 N4 132.8(4) . . ?
C16 C15 C14 117.5(4) . . ?
C16 C15 H15 121.2 . . ?
C14 C15 H15 121.2 . . ?
C15 C16 C17 120.9(5) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 121.7(5) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 116.4(4) . . ?
C17 C18 H18 121.8 . . ?
C19 C18 H18 121.8 . . ?
C14 C19 N5 107.0(4) . . ?
C14 C19 C18 121.8(5) . . ?
N5 C19 C18 131.2(4) . . ?
N5 C20 C47 114.3(4) . . ?
N5 C20 H20A 108.7 . . ?
C47 C20 H20A 108.7 . . ?
N5 C20 H20B 108.7 . . ?
C47 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
N6 C21 C53 113.7(3) . . ?
N6 C21 H21A 108.8 . . ?
C53 C21 H21A 108.8 . . ?
N6 C21 H21B 108.8 . . ?
C53 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
N6 C22 N7 106.3(4) . . ?
N6 C22 Ag3 126.3(3) . . ?
N7 C22 Ag3 127.3(3) . . ?
C24 C23 N6 132.4(4) . . ?
C24 C23 C28 121.6(4) . . ?
N6 C23 C28 105.9(4) . . ?
C23 C24 C25 116.6(4) . . ?
C23 C24 H24 121.7 . . ?
C25 C24 H24 121.7 . . ?
C24 C25 C26 121.5(4) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C27 C26 C25 122.0(4) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C26 C27 C28 116.1(4) . . ?
C26 C27 H27 121.9 . . ?
C28 C27 H27 121.9 . . ?
C27 C28 N7 132.0(4) . . ?
C27 C28 C23 122.2(4) . . ?
N7 C28 C23 105.9(4) . . ?
N7 C29 C30 112.7(4) . . ?
N7 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
N7 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
N8 C30 C29 112.2(4) . . ?
N8 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
N8 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
N8 C31 C32 112.7(4) . . ?
N8 C31 H31A 109.1 . . ?
C32 C31 H31A 109.1 . . ?
N8 C31 H31B 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
N9 C32 C31 114.8(4) . . ?
N9 C32 H32A 108.6 . . ?
C31 C32 H32A 108.6 . . ?
N9 C32 H32B 108.6 . . ?
C31 C32 H32B 108.6 . . ?
H32A C32 H32B 107.5 . . ?
N9 C33 N10 106.8(4) . . ?
N9 C33 Ag1 128.6(3) . . ?
N10 C33 Ag1 124.5(3) . . ?
C35 C34 N9 132.1(5) . . ?
C35 C34 C39 121.9(5) . . ?
N9 C34 C39 106.0(4) . . ?
C36 C35 C34 116.2(5) . . ?
C36 C35 H35 121.9 . . ?
C34 C35 H35 121.9 . . ?
C35 C36 C37 122.3(5) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C38 C37 C36 121.3(5) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C37 C38 C39 116.5(5) . . ?
C37 C38 H38 121.8 . . ?
C39 C38 H38 121.8 . . ?
N10 C39 C34 106.3(4) . . ?
N10 C39 C38 132.1(5) . . ?
C34 C39 C38 121.7(5) . . ?
N10 C40 C59 112.9(4) . . ?
N10 C40 H40A 109.0 . . ?
C59 C40 H40A 109.0 . . ?
N10 C40 H40B 109.0 . . ?
C59 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C42 C41 C46 119.1(5) . . ?
C42 C41 C1 117.7(4) . . ?
C46 C41 C1 123.0(4) . . ?
C41 C42 C43 120.6(5) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 118.7(6) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C45 C44 C43 121.3(5) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C46 120.3(5) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 119.9(5) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C52 C47 C48 120.5(4) . . ?
C52 C47 C20 119.4(4) . . ?
C48 C47 C20 120.1(4) . . ?
C47 C48 C49 119.2(4) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C50 C49 C48 120.1(4) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C49 C50 C51 120.7(5) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C50 C51 C52 119.9(5) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C47 C52 C51 119.6(4) . . ?
C47 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C58 C53 C54 119.1(5) . . ?
C58 C53 C21 120.2(5) . . ?
C54 C53 C21 120.7(4) . . ?
C55 C54 C53 121.6(6) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
C54 C55 C56 119.5(6) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C57 C56 C55 119.9(5) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C58 120.3(6) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C53 C58 C57 119.5(6) . . ?
C53 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C60 C59 C64 118.3(5) . . ?
C60 C59 C40 122.5(5) . . ?
C64 C59 C40 119.1(5) . . ?
C59 C60 C61 120.7(5) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 H60 119.7 . . ?
C62 C61 C60 120.3(6) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C61 C62 C63 119.5(5) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 H62 120.2 . . ?
C64 C63 C62 120.7(5) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C59 120.4(5) . . ?
C63 C64 H64 119.8 . . ?
C59 C64 H64 119.8 . . ?
N11 C65 C66 179.6(7) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N12 C67 C68 178.4(7) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N13 C69 C70 178.5(6) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N14 C71 C72 168.1(16) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N15 C73 C74 136.8(11) . . ?
C73 C74 N15 103.2(9) . 2_666 ?
C73 C74 H74D 109.5 . . ?
N15 C74 H74D 123.1 2_666 . ?
C73 C74 H74E 109.5 . . ?
N15 C74 H74E 101.4 2_666 . ?
H74D C74 H74E 109.5 . . ?
C73 C74 H74F 109.5 . . ?
N15 C74 H74F 13.7 2_666 . ?
H74D C74 H74F 109.5 . . ?
H74E C74 H74F 109.5 . . ?
N16 C75 C76 165(4) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N15' C73' C74' 151(2) . . ?
N15' C73' N15' 83.2(19) . 2_666 ?
C74' C73' N15' 126(2) . 2_666 ?
C73' C74' H74A 109.5 . . ?
C73' C74' H74B 109.5 . . ?
H74A C74' H74B 109.5 . . ?
C73' C74' H74C 109.5 . . ?
H74A C74' H74C 109.5 . . ?
H74B C74' H74C 109.5 . . ?
N16' C75' C76' 164(4) . . ?
C75' C76' H76D 108.9 . . ?
C75' C76' H76E 110.9 . . ?
H76D C76' H76E 109.5 . . ?
C75' C76' H76F 108.6 . . ?
H76D C76' H76F 109.5 . . ?
H76E C76' H76F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 C41 96.0(5) . . . . ?
C3 N1 C1 C41 -84.4(5) . . . . ?
C8 N2 C2 N1 -0.3(5) . . . . ?
C9 N2 C2 N1 179.4(4) . . . . ?
C8 N2 C2 Ag1 -174.0(3) . . . . ?
C9 N2 C2 Ag1 5.6(6) . . . . ?
C3 N1 C2 N2 0.0(5) . . . . ?
C1 N1 C2 N2 179.5(4) . . . . ?
C3 N1 C2 Ag1 173.8(3) . . . . ?
C1 N1 C2 Ag1 -6.6(6) . . . . ?
C2 N1 C3 C8 0.3(5) . . . . ?
C1 N1 C3 C8 -179.2(4) . . . . ?
C2 N1 C3 C4 179.5(5) . . . . ?
C1 N1 C3 C4 -0.1(7) . . . . ?
C8 C3 C4 C5 -2.3(7) . . . . ?
N1 C3 C4 C5 178.7(4) . . . . ?
C3 C4 C5 C6 0.8(7) . . . . ?
C4 C5 C6 C7 1.5(8) . . . . ?
C5 C6 C7 C8 -2.2(8) . . . . ?
C4 C3 C8 C7 1.6(7) . . . . ?
N1 C3 C8 C7 -179.2(4) . . . . ?
C4 C3 C8 N2 -179.7(4) . . . . ?
N1 C3 C8 N2 -0.5(4) . . . . ?
C6 C7 C8 C3 0.7(7) . . . . ?
C6 C7 C8 N2 -177.7(5) . . . . ?
C2 N2 C8 C3 0.5(5) . . . . ?
C9 N2 C8 C3 -179.1(4) . . . . ?
C2 N2 C8 C7 179.0(5) . . . . ?
C9 N2 C8 C7 -0.6(7) . . . . ?
C2 N2 C9 C10 95.3(5) . . . . ?
C8 N2 C9 C10 -85.1(5) . . . . ?
C11 N3 C10 C9 -171.4(4) . . . . ?
Ag3 N3 C10 C9 64.8(4) . . . . ?
N2 C9 C10 N3 -75.8(5) . . . . ?
C10 N3 C11 C12 173.1(4) . . . . ?
Ag3 N3 C11 C12 -58.1(4) . . . . ?
C13 N4 C12 C11 100.4(5) . . . . ?
C14 N4 C12 C11 -77.1(5) . . . . ?
N3 C11 C12 N4 -64.4(5) . . . . ?
C14 N4 C13 N5 -0.3(5) . . . . ?
C12 N4 C13 N5 -178.0(4) . . . . ?
C14 N4 C13 Ag2 -177.7(3) . . . . ?
C12 N4 C13 Ag2 4.5(6) . . . . ?
C19 N5 C13 N4 -0.6(5) . . . . ?
C20 N5 C13 N4 -178.1(4) . . . . ?
C19 N5 C13 Ag2 177.0(3) . . . . ?
C20 N5 C13 Ag2 -0.5(6) . . . . ?
C13 N4 C14 C19 1.0(5) . . . . ?
C12 N4 C14 C19 178.9(4) . . . . ?
C13 N4 C14 C15 -178.8(5) . . . . ?
C12 N4 C14 C15 -0.9(8) . . . . ?
C19 C14 C15 C16 -0.2(7) . . . . ?
N4 C14 C15 C16 179.6(5) . . . . ?
C14 C15 C16 C17 0.2(8) . . . . ?
C15 C16 C17 C18 -0.8(8) . . . . ?
C16 C17 C18 C19 1.3(8) . . . . ?
C15 C14 C19 N5 178.5(4) . . . . ?
N4 C14 C19 N5 -1.4(5) . . . . ?
C15 C14 C19 C18 0.8(7) . . . . ?
N4 C14 C19 C18 -179.1(4) . . . . ?
C13 N5 C19 C14 1.3(5) . . . . ?
C20 N5 C19 C14 178.8(4) . . . . ?
C13 N5 C19 C18 178.7(5) . . . . ?
C20 N5 C19 C18 -3.8(7) . . . . ?
C17 C18 C19 C14 -1.3(7) . . . . ?
C17 C18 C19 N5 -178.4(5) . . . . ?
C13 N5 C20 C47 114.8(5) . . . . ?
C19 N5 C20 C47 -62.3(5) . . . . ?
C22 N6 C21 C53 113.0(5) . . . . ?
C23 N6 C21 C53 -66.9(6) . . . . ?
C23 N6 C22 N7 0.9(5) . . . . ?
C21 N6 C22 N7 -179.0(4) . . . . ?
C23 N6 C22 Ag3 176.9(3) . . . . ?
C21 N6 C22 Ag3 -3.1(7) . . . . ?
C28 N7 C22 N6 -1.1(5) . . . . ?
C29 N7 C22 N6 -178.5(4) . . . . ?
C28 N7 C22 Ag3 -177.1(3) . . . . ?
C29 N7 C22 Ag3 5.6(7) . . . . ?
C22 N6 C23 C24 178.2(5) . . . . ?
C21 N6 C23 C24 -1.9(8) . . . . ?
C22 N6 C23 C28 -0.3(5) . . . . ?
C21 N6 C23 C28 179.6(4) . . . . ?
N6 C23 C24 C25 -179.6(5) . . . . ?
C28 C23 C24 C25 -1.3(7) . . . . ?
C23 C24 C25 C26 -0.4(7) . . . . ?
C24 C25 C26 C27 2.3(8) . . . . ?
C25 C26 C27 C28 -2.2(7) . . . . ?
C26 C27 C28 N7 -179.0(5) . . . . ?
C26 C27 C28 C23 0.5(7) . . . . ?
C22 N7 C28 C27 -179.5(5) . . . . ?
C29 N7 C28 C27 -2.0(8) . . . . ?
C22 N7 C28 C23 1.0(5) . . . . ?
C29 N7 C28 C23 178.4(4) . . . . ?
C24 C23 C28 C27 1.3(7) . . . . ?
N6 C23 C28 C27 180.0(4) . . . . ?
C24 C23 C28 N7 -179.1(4) . . . . ?
N6 C23 C28 N7 -0.4(5) . . . . ?
C22 N7 C29 C30 92.6(5) . . . . ?
C28 N7 C29 C30 -84.4(5) . . . . ?
C31 N8 C30 C29 175.0(4) . . . . ?
Ag2 N8 C30 C29 -57.3(4) . . . . ?
N7 C29 C30 N8 -70.1(5) . . . . ?
C30 N8 C31 C32 -168.7(4) . . . . ?
Ag2 N8 C31 C32 67.4(5) . . . . ?
C33 N9 C32 C31 100.1(5) . . . . ?
C34 N9 C32 C31 -86.8(6) . . . . ?
N8 C31 C32 N9 -72.2(5) . . . . ?
C34 N9 C33 N10 0.5(5) . . . . ?
C32 N9 C33 N10 174.5(4) . . . . ?
C34 N9 C33 Ag1 -175.6(3) . . . . ?
C32 N9 C33 Ag1 -1.6(7) . . . . ?
C39 N10 C33 N9 -0.7(5) . . . . ?
C40 N10 C33 N9 -179.3(4) . . . . ?
C39 N10 C33 Ag1 175.6(3) . . . . ?
C40 N10 C33 Ag1 -3.0(7) . . . . ?
C33 N9 C34 C35 -178.9(6) . . . . ?
C32 N9 C34 C35 7.3(9) . . . . ?
C33 N9 C34 C39 -0.1(5) . . . . ?
C32 N9 C34 C39 -174.0(4) . . . . ?
N9 C34 C35 C36 179.1(6) . . . . ?
C39 C34 C35 C36 0.5(8) . . . . ?
C34 C35 C36 C37 1.7(10) . . . . ?
C35 C36 C37 C38 -3.8(11) . . . . ?
C36 C37 C38 C39 3.4(9) . . . . ?
C33 N10 C39 C34 0.6(5) . . . . ?
C40 N10 C39 C34 179.2(4) . . . . ?
C33 N10 C39 C38 179.9(5) . . . . ?
C40 N10 C39 C38 -1.5(8) . . . . ?
C35 C34 C39 N10 178.6(5) . . . . ?
N9 C34 C39 N10 -0.3(5) . . . . ?
C35 C34 C39 C38 -0.8(8) . . . . ?
N9 C34 C39 C38 -179.7(5) . . . . ?
C37 C38 C39 N10 179.6(5) . . . . ?
C37 C38 C39 C34 -1.2(8) . . . . ?
C33 N10 C40 C59 56.7(6) . . . . ?
C39 N10 C40 C59 -121.7(5) . . . . ?
N1 C1 C41 C42 161.2(4) . . . . ?
N1 C1 C41 C46 -22.5(6) . . . . ?
C46 C41 C42 C43 1.0(8) . . . . ?
C1 C41 C42 C43 177.5(5) . . . . ?
C41 C42 C43 C44 -0.2(9) . . . . ?
C42 C43 C44 C45 -0.4(10) . . . . ?
C43 C44 C45 C46 0.0(9) . . . . ?
C42 C41 C46 C45 -1.4(7) . . . . ?
C1 C41 C46 C45 -177.6(5) . . . . ?
C44 C45 C46 C41 0.9(8) . . . . ?
N5 C20 C47 C52 150.6(4) . . . . ?
N5 C20 C47 C48 -31.8(6) . . . . ?
C52 C47 C48 C49 -1.1(8) . . . . ?
C20 C47 C48 C49 -178.7(5) . . . . ?
C47 C48 C49 C50 1.0(8) . . . . ?
C48 C49 C50 C51 -0.1(8) . . . . ?
C49 C50 C51 C52 -0.8(8) . . . . ?
C48 C47 C52 C51 0.3(7) . . . . ?
C20 C47 C52 C51 177.9(4) . . . . ?
C50 C51 C52 C47 0.7(8) . . . . ?
N6 C21 C53 C58 123.0(5) . . . . ?
N6 C21 C53 C54 -59.6(6) . . . . ?
C58 C53 C54 C55 -0.5(8) . . . . ?
C21 C53 C54 C55 -177.9(5) . . . . ?
C53 C54 C55 C56 -2.2(10) . . . . ?
C54 C55 C56 C57 3.5(9) . . . . ?
C55 C56 C57 C58 -2.1(10) . . . . ?
C54 C53 C58 C57 1.9(8) . . . . ?
C21 C53 C58 C57 179.4(5) . . . . ?
C56 C57 C58 C53 -0.6(10) . . . . ?
N10 C40 C59 C60 26.4(7) . . . . ?
N10 C40 C59 C64 -153.3(5) . . . . ?
C64 C59 C60 C61 0.2(9) . . . . ?
C40 C59 C60 C61 -179.5(5) . . . . ?
C59 C60 C61 C62 -2.4(10) . . . . ?
C60 C61 C62 C63 2.7(10) . . . . ?
C61 C62 C63 C64 -0.9(10) . . . . ?
C62 C63 C64 C59 -1.3(9) . . . . ?
C60 C59 C64 C63 1.6(8) . . . . ?
C40 C59 C64 C63 -178.7(5) . . . . ?
C74 N15 C73 C74 2(2) 2_666 . . . ?
N15 C73 C74 N15 -2(2) . . . 2_666 ?
N16 N16 C75 C76 77(27) 2_665 . . . ?
C73' N15' C73' C74' 178(5) 2_666 . . . ?
C73' N15' C73' N15' 0.001(3) 2_666 . . 2_666 ?

_refine_diff_density_max         1.972
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.200

####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1570345'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-04-16 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            'C22 H26 Cu F6 N6 P'
_chemical_formula_weight         583.00

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'
Cu Cu 0.3201 1.2651 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   8.5200(7)
_cell_length_b                   20.6522(16)
_cell_length_c                   14.1011(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.9480(10)
_cell_angle_gamma                90
_cell_volume                     2418.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    7113
_cell_measurement_theta_min      2.453
_cell_measurement_theta_max      29.654

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    1.040
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8035
_exptl_absorpt_correction_T_max  0.8269
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26074
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.780
_diffrn_reflns_theta_max         30.031
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7021
_reflns_number_gt                5637
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0715P)²+2.9170P] 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         7021
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1503
_refine_ls_wR_factor_gt          0.1335
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.79043(4) 0.79371(2) 0.44855(2) 0.02673(11) Uani 1 1 d . . . A 1
F1 F 0.1052(2) 0.47144(9) 0.22062(13) 0.0432(4) Uani 1 1 d . . . . .
F2 F 0.3093(3) 0.53740(11) 0.41394(14) 0.0540(6) Uani 1 1 d . . . . .
F3 F 0.3228(2) 0.53641(11) 0.25627(15) 0.0500(5) Uani 1 1 d . . . . .
F4 F 0.0929(3) 0.56552(10) 0.29714(18) 0.0553(6) Uani 1 1 d . . . . .
F5 F 0.0921(3) 0.47130(11) 0.37821(15) 0.0539(6) Uani 1 1 d . . . . .
F6 F 0.3215(3) 0.44240(11) 0.33629(19) 0.0644(6) Uani 1 1 d . . . . .
N1 N 0.8075(3) 0.90159(11) 0.45680(16) 0.0302(5) Uani 1 1 d . . . A 1
H1 H 0.8441 0.9187 0.3990 0.036 Uiso 1 1 calc R U . A 1
N2 N 0.4682(3) 0.84298(10) 0.36772(15) 0.0238(4) Uani 1 1 d . . . . .
N3 N 0.4649(3) 0.73824(10) 0.37089(15) 0.0240(4) Uani 1 1 d . . . . .
N4 N 1.1222(3) 0.82336(10) 0.54234(15) 0.0231(4) Uani 1 1 d . . . . .
N5 N 1.0927(3) 0.71986(10) 0.52507(15) 0.0255(4) Uani 1 1 d . . . . .
N6 N 0.6905(4) 0.55761(17) 0.2100(2) 0.0515(8) Uani 1 1 d . . . . .
P1 P 0.20816(8) 0.50392(3) 0.31798(5) 0.02496(15) Uani 1 1 d . . . . .
C1 C 0.5225(4) 0.91066(13) 0.3720(2) 0.0340(6) Uani 1 1 d . . . A 1
H1A H 0.4282 0.9390 0.3704 0.041 Uiso 1 1 calc R U . A 1
H1B H 0.5628 0.9199 0.3128 0.041 Uiso 1 1 calc R U . A 1
C2 C 0.6508(4) 0.92830(13) 0.4588(2) 0.0341(6) Uani 1 1 d . . . A 1
H2A H 0.6595 0.9761 0.4630 0.041 Uiso 1 1 calc R U . A 1
H2B H 0.6187 0.9127 0.5181 0.041 Uiso 1 1 calc R U . A 1
C3 C 0.9311(3) 0.91553(13) 0.5468(2) 0.0295(5) Uani 1 1 d . . . A 1
H3A H 0.9024 0.8929 0.6024 0.035 Uiso 1 1 calc R U . A 1
H3B H 0.9331 0.9626 0.5602 0.035 Uiso 1 1 calc R U . A 1
C4 C 1.0954(3) 0.89394(12) 0.5371(2) 0.0292(5) Uani 1 1 d . . . A 1
H4A H 1.1133 0.9097 0.4741 0.035 Uiso 1 1 calc R U . A 1
H4B H 1.1770 0.9147 0.5893 0.035 Uiso 1 1 calc R U . A 1
C5 C 0.5646(3) 0.78995(11) 0.39271(17) 0.0243(5) Uani 1 1 d . . . . .
C6 C 0.3075(3) 0.75721(12) 0.33120(16) 0.0230(5) Uani 1 1 d . . . . .
C7 C 0.3093(3) 0.82494(12) 0.32917(16) 0.0238(5) Uani 1 1 d . . . . .
C8 C 0.1700(3) 0.86016(13) 0.29241(18) 0.0283(5) Uani 1 1 d . . . . .
H8 H 0.1709 0.9061 0.2905 0.034 Uiso 1 1 calc R U . . .
C9 C 0.0297(3) 0.82529(15) 0.2587(2) 0.0329(6) Uani 1 1 d . . . . .
H9 H -0.0682 0.8478 0.2341 0.040 Uiso 1 1 calc R U . . .
C10 C 0.0294(3) 0.75711(15) 0.2603(2) 0.0346(6) Uani 1 1 d . . . . .
H10 H -0.0687 0.7347 0.2359 0.042 Uiso 1 1 calc R U . . .
C11 C 0.1679(3) 0.72207(14) 0.29626(19) 0.0295(5) Uani 1 1 d . . . . .
H11 H 0.1676 0.6761 0.2970 0.035 Uiso 1 1 calc R U . . .
C12 C 0.5164(4) 0.67092(12) 0.3843(2) 0.0306(5) Uani 1 1 d . . . . .
H12A H 0.6279 0.6691 0.4221 0.046 Uiso 1 1 calc R U . . .
H12B H 0.5096 0.6507 0.3206 0.046 Uiso 1 1 calc R U . . .
H12C H 0.4465 0.6476 0.4192 0.046 Uiso 1 1 calc R U . . .
C13 C 1.0111(3) 0.77657(12) 0.50841(17) 0.0241(5) Uani 1 1 d . . . . .
C14 C 1.2537(3) 0.72978(12) 0.56782(16) 0.0239(5) Uani 1 1 d . . . . .
C15 C 1.2737(3) 0.79668(12) 0.57857(17) 0.0234(5) Uani 1 1 d . . . . .
C16 C 1.4224(3) 0.82451(14) 0.61895(19) 0.0288(5) Uani 1 1 d . . . . .
H16 H 1.4356 0.8701 0.6259 0.035 Uiso 1 1 calc R U . . .
C17 C 1.5506(4) 0.78211(16) 0.6485(2) 0.0348(6) Uani 1 1 d . . . . .
H17 H 1.6544 0.7991 0.6761 0.042 Uiso 1 1 calc R U . . .
C18 C 1.5305(4) 0.71508(15) 0.6385(2) 0.0356(6) Uani 1 1 d . . . . .
H18 H 1.6212 0.6877 0.6598 0.043 Uiso 1 1 calc R U . . .
C19 C 1.3830(4) 0.68739(14) 0.59880(19) 0.0315(6) Uani 1 1 d . . . . .
H19 H 1.3699 0.6418 0.5928 0.038 Uiso 1 1 calc R U . . .
C20 C 1.0212(4) 0.65631(13) 0.5004(2) 0.0349(6) Uani 1 1 d . . . . .
H20A H 1.0183 0.6327 0.5602 0.052 Uiso 1 1 calc R U . . .
H20B H 1.0858 0.6321 0.4631 0.052 Uiso 1 1 calc R U . . .
H20C H 0.9113 0.6614 0.4613 0.052 Uiso 1 1 calc R U . . .
C21 C 0.7061(3) 0.53864(14) 0.2869(2) 0.0323(6) Uani 1 1 d . . . . .
C22 C 0.7223(4) 0.51404(16) 0.3847(2) 0.0408(7) Uani 1 1 d . . . . .
H22A H 0.7818 0.5454 0.4315 0.061 Uiso 1 1 calc R U . . .
H22B H 0.7809 0.4729 0.3914 0.061 Uiso 1 1 calc R U . . .
H22C H 0.6152 0.5072 0.3976 0.061 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C5 1.910(3) . ?
Cu1 C13 1.914(3) . ?
Cu1 N1 2.234(2) . ?
F1 P1 1.6014(18) . ?
F2 P1 1.5902(19) . ?
F3 P1 1.5943(18) . ?
F4 P1 1.593(2) . ?
F5 P1 1.5905(18) . ?
F6 P1 1.582(2) . ?
N1 C2 1.451(4) . ?
N1 C3 1.484(3) . ?
N1 H1 1.0000 . ?
N2 C5 1.367(3) . ?
N2 C7 1.392(3) . ?
N2 C1 1.469(3) . ?
N3 C5 1.357(3) . ?
N3 C6 1.389(3) . ?
N3 C12 1.458(3) . ?
N4 C13 1.362(3) . ?
N4 C15 1.391(3) . ?
N4 C4 1.475(3) . ?
N5 C13 1.355(3) . ?
N5 C14 1.384(3) . ?
N5 C20 1.456(3) . ?
N6 C21 1.133(4) . ?
C1 C2 1.493(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.504(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 C11 1.386(4) . ?
C6 C7 1.399(3) . ?
C7 C8 1.389(4) . ?
C8 C9 1.385(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.408(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C15 1.396(3) . ?
C14 C19 1.398(4) . ?
C15 C16 1.392(4) . ?
C16 C17 1.389(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.447(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
C5 Cu1 C13 166.82(11) . . ?
C5 Cu1 N1 96.31(9) . . ?
C13 Cu1 N1 96.62(10) . . ?
C2 N1 C3 112.9(2) . . ?
C2 N1 Cu1 109.30(17) . . ?
C3 N1 Cu1 105.28(16) . . ?
C2 N1 H1 109.7 . . ?
C3 N1 H1 109.7 . . ?
Cu1 N1 H1 109.7 . . ?
C5 N2 C7 111.2(2) . . ?
C5 N2 C1 125.9(2) . . ?
C7 N2 C1 122.7(2) . . ?
C5 N3 C6 111.6(2) . . ?
C5 N3 C12 124.5(2) . . ?
C6 N3 C12 123.9(2) . . ?
C13 N4 C15 111.3(2) . . ?
C13 N4 C4 126.6(2) . . ?
C15 N4 C4 122.0(2) . . ?
C13 N5 C14 111.6(2) . . ?
C13 N5 C20 124.5(2) . . ?
C14 N5 C20 123.9(2) . . ?
F6 P1 F2 90.90(14) . . ?
F6 P1 F5 90.15(14) . . ?
F2 P1 F5 90.74(11) . . ?
F6 P1 F4 178.78(14) . . ?
F2 P1 F4 90.22(13) . . ?
F5 P1 F4 90.32(13) . . ?
F6 P1 F3 90.05(13) . . ?
F2 P1 F3 90.01(11) . . ?
F5 P1 F3 179.22(12) . . ?
F4 P1 F3 89.47(13) . . ?
F6 P1 F1 90.03(13) . . ?
F2 P1 F1 178.99(12) . . ?
F5 P1 F1 89.65(11) . . ?
F4 P1 F1 88.85(11) . . ?
F3 P1 F1 89.61(11) . . ?
N2 C1 C2 115.6(2) . . ?
N2 C1 H1A 108.4 . . ?
C2 C1 H1A 108.4 . . ?
N2 C1 H1B 108.4 . . ?
C2 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
N1 C2 C1 113.5(2) . . ?
N1 C2 H2A 108.9 . . ?
C1 C2 H2A 108.9 . . ?
N1 C2 H2B 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
N1 C3 C4 111.2(2) . . ?
N1 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N4 C4 C3 115.2(2) . . ?
N4 C4 H4A 108.5 . . ?
C3 C4 H4A 108.5 . . ?
N4 C4 H4B 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
N3 C5 N2 105.2(2) . . ?
N3 C5 Cu1 130.35(18) . . ?
N2 C5 Cu1 124.42(18) . . ?
C11 C6 N3 132.0(2) . . ?
C11 C6 C7 121.9(2) . . ?
N3 C6 C7 106.0(2) . . ?
C8 C7 N2 132.9(2) . . ?
C8 C7 C6 121.2(2) . . ?
N2 C7 C6 105.9(2) . . ?
C9 C8 C7 117.1(3) . . ?
C9 C8 H8 121.5 . . ?
C7 C8 H8 121.5 . . ?
C8 C9 C10 121.3(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C11 C10 C9 121.7(3) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C6 116.8(3) . . ?
C10 C11 H11 121.6 . . ?
C6 C11 H11 121.6 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 N4 105.3(2) . . ?
N5 C13 Cu1 130.65(19) . . ?
N4 C13 Cu1 124.08(18) . . ?
N5 C14 C15 106.2(2) . . ?
N5 C14 C19 132.7(3) . . ?
C15 C14 C19 121.2(3) . . ?
N4 C15 C16 132.2(2) . . ?
N4 C15 C14 105.8(2) . . ?
C16 C15 C14 122.0(2) . . ?
C17 C16 C15 116.4(3) . . ?
C17 C16 H16 121.8 . . ?
C15 C16 H16 121.8 . . ?
C16 C17 C18 121.6(3) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C19 C18 C17 122.1(3) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C14 116.7(3) . . ?
C18 C19 H19 121.7 . . ?
C14 C19 H19 121.7 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 C22 178.8(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_refine_diff_density_max         1.916
_refine_diff_density_min         -1.560
_refine_diff_density_rms         0.125

