#------------------------------------------------------------------------------
#$Date: 2020-02-11 22:31:17 +0200 (Tue, 11 Feb 2020) $
#$Revision: 248032 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/73/4517398.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4517398
loop_
_publ_author_name
'Alice Heskia'
'Thierry Maris'
'James D. Wuest'
_publ_section_title
;
 Bis(phosphangulene)iminium Salts. Holding on to Fullerenes with Phangs
;
_journal_name_full               'Cryst. Growth & Design'
_journal_page_first              1319
_journal_page_last               1327
_journal_paper_doi               10.1021/acs.cgd.9b01568
_journal_volume                  20
_journal_year                    2020
_chemical_formula_moiety
'4(C36 H18 N O6 P2), Ag4 Br8, 2(C6 H5 Cl), H2 O'
_chemical_formula_sum            'C156 H84 Ag4 Br8 Cl2 N4 O25 P8'
_chemical_formula_weight         3803.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.837(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.9625(5)
_cell_length_b                   16.9936(5)
_cell_length_c                   25.4614(8)
_cell_measurement_reflns_used    5504
_cell_measurement_temperature    150
_cell_measurement_theta_max      59.206
_cell_measurement_theta_min      3.042
_cell_volume                     6842.2(4)
_computing_cell_refinement
;
SAINT (2013) V8.38A; Integration Software for Single Crystal Data. 
Bruker AXS Inc., Madison, WI 53719-1173.'
;
_computing_data_collection
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;
SAINT (2013) V8.38A; Integration Software for Single Crystal Data. 
Bruker AXS Inc., Madison, WI 53719-1173.'
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            100896
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.189
_diffrn_reflns_theta_min         2.687
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_exptl_absorpt_coefficient_mu    6.142
_exptl_absorpt_correction_T_max  0.3397
_exptl_absorpt_correction_T_min  0.1839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 146895 reflections, Rint = 0.0674
 (90089 with I > 3sig(I), Rint = 0.0611)
;
_exptl_crystal_colour            'clear light Colorless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_description       needle
_exptl_crystal_F_000             3740
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.295
_refine_diff_density_min         -1.554
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         15154
_refine_ls_number_restraints     223
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1068P)²+17.6897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.1867
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12256
_reflns_number_total             15154
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jw20712___Phang_2N_4_Ag4Br8_PhCl.cif
_cod_data_source_block           jw20712
_cod_database_code               4517398
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'
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
P1A P 0.45356(9) 0.78754(9) 0.46728(5) 0.0340(3) Uani 1 1 d . . . . .
P1B P 0.56183(9) 0.77032(8) 0.38341(5) 0.0304(3) Uani 1 1 d . . . . .
O1B O 0.5348(3) 0.6154(2) 0.33043(16) 0.0415(9) Uani 1 1 d . . . . .
O1A O 0.3419(3) 0.9235(3) 0.48122(17) 0.0451(10) Uani 1 1 d . . . . .
O2A O 0.5949(3) 0.7854(3) 0.55637(18) 0.0453(10) Uani 1 1 d . . . . .
O2B O 0.7208(3) 0.7656(2) 0.45856(17) 0.0390(9) Uani 1 1 d . . . . .
O3A O 0.3548(3) 0.6405(3) 0.46981(18) 0.0527(11) Uani 1 1 d . . . . .
O3B O 0.5774(3) 0.8921(2) 0.30163(16) 0.0379(8) Uani 1 1 d . . . . .
N1 N 0.4827(3) 0.7947(3) 0.41083(18) 0.0384(10) Uani 1 1 d . . . . .
C1A C 0.4761(4) 0.8631(3) 0.5131(2) 0.0351(11) Uani 1 1 d . . . . .
C1B C 0.6186(3) 0.6863(3) 0.4025(2) 0.0347(11) Uani 1 1 d . . . . .
C2A C 0.4189(4) 0.9229(4) 0.5151(2) 0.0413(13) Uani 1 1 d . . . . .
C2B C 0.6002(4) 0.6167(3) 0.3735(2) 0.0361(12) Uani 1 1 d . . . . .
C3A C 0.4359(4) 0.9829(4) 0.5513(3) 0.0448(14) Uani 1 1 d . . . . .
H3A H 0.398365 1.026199 0.552082 0.054 Uiso 1 1 calc R . . . .
C3B C 0.6465(4) 0.5499(4) 0.3866(3) 0.0459(14) Uani 1 1 d . . . . .
H3B H 0.631636 0.501359 0.369380 0.055 Uiso 1 1 calc R . . . .
C4B C 0.7162(4) 0.5554(4) 0.4261(3) 0.0486(15) Uani 1 1 d . . . . .
H4B H 0.748010 0.509233 0.436014 0.058 Uiso 1 1 calc R . . . .
C4A C 0.5096(5) 0.9777(4) 0.5864(3) 0.0495(15) Uani 1 1 d . . . . .
H4A H 0.523124 1.020236 0.610275 0.059 Uiso 1 1 calc R . . . .
C5B C 0.7410(4) 0.6263(4) 0.4517(2) 0.0435(14) Uani 1 1 d . . . . .
H5B H 0.789319 0.629027 0.477937 0.052 Uiso 1 1 calc R . . . .
C5A C 0.5650(4) 0.9150(4) 0.5892(2) 0.0451(14) Uani 1 1 d . . . . .
H5A H 0.614168 0.913295 0.614757 0.054 Uiso 1 1 calc R . . . .
C6A C 0.5452(4) 0.8542(4) 0.5526(2) 0.0370(12) Uani 1 1 d . . . . .
C6B C 0.6927(4) 0.6918(3) 0.4375(2) 0.0369(12) Uani 1 1 d . . . . .
C7B C 0.6427(4) 0.8386(3) 0.3855(2) 0.0335(11) Uani 1 1 d . . . . .
C7A C 0.4842(4) 0.7072(3) 0.5065(2) 0.0380(12) Uani 1 1 d . . . . .
C8B C 0.7127(4) 0.8307(3) 0.4240(2) 0.0385(12) Uani 1 1 d . . . . .
C8A C 0.5544(4) 0.7138(4) 0.5453(2) 0.0447(14) Uani 1 1 d . . . . .
C9B C 0.7762(4) 0.8866(4) 0.4277(3) 0.0464(14) Uani 1 1 d . . . . .
H9B H 0.823529 0.883940 0.454623 0.056 Uiso 1 1 calc R . . . .
C9A C 0.5810(5) 0.6472(4) 0.5752(3) 0.0550(17) Uani 1 1 d . . . . .
H9A H 0.629974 0.648605 0.600940 0.066 Uiso 1 1 calc R . . . .
C10A C 0.5334(6) 0.5789(4) 0.5660(3) 0.062(2) Uani 1 1 d . . . . .
H10A H 0.553374 0.532468 0.584335 0.074 Uiso 1 1 calc R . . . .
C10B C 0.7680(4) 0.9470(4) 0.3902(3) 0.0509(16) Uani 1 1 d . . . . .
H10B H 0.809131 0.987788 0.393702 0.061 Uiso 1 1 calc R . . . .
C11A C 0.4592(6) 0.5749(4) 0.5320(3) 0.0544(18) Uani 1 1 d . . . . .
H11A H 0.426520 0.527985 0.528666 0.065 Uiso 1 1 calc R . . . .
C11B C 0.7036(4) 0.9506(3) 0.3485(3) 0.0459(14) Uani 1 1 d . . . . .
H11B H 0.701861 0.991156 0.322633 0.055 Uiso 1 1 calc R . . . .
C12A C 0.4332(5) 0.6409(4) 0.5027(2) 0.0448(14) Uani 1 1 d . . . . .
C12B C 0.6415(4) 0.8936(3) 0.3453(2) 0.0372(12) Uani 1 1 d . . . . .
C13A C 0.3452(4) 0.7822(4) 0.4655(2) 0.0385(12) Uani 1 1 d . . . . .
C13B C 0.5383(4) 0.7558(3) 0.3153(2) 0.0284(11) Uani 1 1 d . . . . .
C14B C 0.5248(4) 0.6801(3) 0.2960(2) 0.0356(12) Uani 1 1 d . . . . .
C14A C 0.3005(4) 0.8518(4) 0.4705(2) 0.0441(14) Uani 1 1 d . . . . .
C15A C 0.2127(4) 0.8483(5) 0.4659(3) 0.0548(17) Uani 1 1 d . . . . .
H15A H 0.179678 0.894585 0.467273 0.066 Uiso 1 1 calc R . . . .
C15B C 0.5040(4) 0.6685(4) 0.2424(3) 0.0428(13) Uani 1 1 d . . . . .
H15B H 0.490712 0.617486 0.228305 0.051 Uiso 1 1 calc R . . . .
C16B C 0.5028(4) 0.7352(4) 0.2087(3) 0.0413(13) Uani 1 1 d . . . . .
H16B H 0.485519 0.728778 0.171703 0.050 Uiso 1 1 calc R . . . .
C16A C 0.1757(5) 0.7756(6) 0.4594(3) 0.067(2) Uani 1 1 d . . . . .
H16A H 0.115727 0.773359 0.453279 0.080 Uiso 1 1 calc R . . . .
C17B C 0.5263(4) 0.8095(4) 0.2281(2) 0.0389(13) Uani 1 1 d . . . . .
H17B H 0.528315 0.852707 0.204623 0.047 Uiso 1 1 calc R . . . .
C17A C 0.2199(5) 0.7049(5) 0.4612(3) 0.0591(19) Uani 1 1 d . . . . .
H17A H 0.191767 0.655502 0.459881 0.071 Uiso 1 1 calc R . . . .
C18A C 0.3063(4) 0.7103(5) 0.4651(3) 0.0502(16) Uani 1 1 d . . . . .
C18B C 0.5463(4) 0.8193(3) 0.2816(2) 0.0349(12) Uani 1 1 d . . . . .
P1C P 0.22260(11) 0.72973(14) 0.20657(7) 0.0516(4) Uani 1 1 d . . . . .
P1D P 0.04228(10) 0.74038(10) 0.21861(7) 0.0396(4) Uani 1 1 d . . . . .
O1D O 0.0783(3) 0.7527(2) 0.33546(19) 0.0426(11) Uani 1 1 d . . . . .
O1C O 0.2786(3) 0.5764(3) 0.17079(19) 0.0586(13) Uani 1 1 d . . . . .
O2C O 0.2858(3) 0.7490(4) 0.3218(2) 0.0669(18) Uani 1 1 d . . . . .
O2D O -0.0632(3) 0.5982(3) 0.19011(17) 0.0449(10) Uani 1 1 d . . . . .
O3D O -0.0535(3) 0.8811(3) 0.17598(18) 0.0498(11) Uani 1 1 d . . . . .
O3C O 0.2972(3) 0.8568(3) 0.14783(19) 0.0547(12) Uani 1 1 d . . . . .
N2 N 0.1239(4) 0.7345(5) 0.1914(2) 0.0642(19) Uani 1 1 d . . . . .
C1D C 0.0220(4) 0.6670(4) 0.2623(2) 0.0385(13) Uani 1 1 d . . . . .
C1C C 0.2671(4) 0.6563(5) 0.2486(3) 0.0539(19) Uani 1 1 d . . . . .
C2C C 0.2899(4) 0.5853(5) 0.2261(3) 0.060(2) Uani 1 1 d . . . . .
C2D C 0.0439(4) 0.6806(4) 0.3167(2) 0.0400(13) Uani 1 1 d . . . . .
C3D C 0.0295(4) 0.6218(4) 0.3522(2) 0.0445(14) Uani 1 1 d . . . . .
H3D H 0.047878 0.627133 0.389116 0.053 Uiso 1 1 calc R . . . .
C3C C 0.3266(5) 0.5260(5) 0.2574(3) 0.068(2) Uani 1 1 d . . . . .
H3C H 0.340870 0.477006 0.242991 0.081 Uiso 1 1 calc R . . . .
C4C C 0.3423(6) 0.5412(7) 0.3122(4) 0.078(3) Uani 1 1 d . . . . .
H4C H 0.364406 0.499646 0.334919 0.093 Uiso 1 1 calc R . . . .
C4D C -0.0127(5) 0.5552(4) 0.3317(3) 0.0522(17) Uani 1 1 d . . . . .
H4D H -0.021681 0.514062 0.355557 0.063 Uiso 1 1 calc R . . . .
C5C C 0.3277(5) 0.6118(7) 0.3346(3) 0.077(3) Uani 1 1 d . . . . .
H5C H 0.340833 0.618927 0.371827 0.092 Uiso 1 1 calc R . . . .
C5D C -0.0430(5) 0.5448(4) 0.2782(3) 0.0518(17) Uani 1 1 d . . . . .
H5D H -0.073244 0.498706 0.265923 0.062 Uiso 1 1 calc R . . . .
C6C C 0.2930(5) 0.6742(7) 0.3022(3) 0.067(2) Uani 1 1 d . . . . .
C6D C -0.0273(4) 0.6039(4) 0.2436(2) 0.0426(14) Uani 1 1 d . . . . .
C7D C -0.0496(4) 0.7383(4) 0.1738(3) 0.0361(13) Uani 1 1 d . . . . .
C7C C 0.2774(4) 0.8120(5) 0.2355(3) 0.0568(19) Uani 1 1 d . . . . .
C8D C -0.0911(4) 0.6672(4) 0.1634(2) 0.0350(12) Uani 1 1 d . . . . .
C8C C 0.3014(4) 0.8121(6) 0.2909(3) 0.062(2) Uani 1 1 d . . . . .
C9D C -0.1634(4) 0.6648(4) 0.1260(2) 0.0391(12) Uani 1 1 d . . . . .
H9D H -0.190924 0.616328 0.116271 0.047 Uiso 1 1 calc R . . . .
C9C C 0.3432(5) 0.8794(6) 0.3130(3) 0.070(2) Uani 1 1 d . . . . .
H9C H 0.357162 0.884220 0.350365 0.084 Uiso 1 1 calc R . . . .
C10D C -0.1944(4) 0.7357(4) 0.1032(3) 0.0379(13) Uani 1 1 d . . . . .
H10D H -0.241298 0.734182 0.075881 0.045 Uiso 1 1 calc R . . . .
C10C C 0.3634(5) 0.9378(6) 0.2803(4) 0.072(2) Uani 1 1 d . . . . .
H10C H 0.388200 0.984470 0.295989 0.087 Uiso 1 1 calc R . . . .
C11C C 0.3498(5) 0.9331(5) 0.2245(3) 0.0615(19) Uani 1 1 d . . . . .
H11C H 0.368653 0.973292 0.202943 0.074 Uiso 1 1 calc R . . . .
C11D C -0.1593(4) 0.8084(4) 0.1188(3) 0.0414(13) Uani 1 1 d . . . . .
H11D H -0.183912 0.855945 0.104387 0.050 Uiso 1 1 calc R . . . .
C12D C -0.0864(4) 0.8091(4) 0.1565(2) 0.0399(13) Uani 1 1 d . . . . .
C12C C 0.3078(4) 0.8677(5) 0.2028(3) 0.0561(17) Uani 1 1 d . . . . .
C13C C 0.2755(4) 0.7149(4) 0.1524(2) 0.0458(15) Uani 1 1 d . . . . .
C13D C 0.0262(4) 0.8235(4) 0.2550(3) 0.0437(14) Uani 1 1 d . . . . .
C14C C 0.2965(4) 0.6398(5) 0.1398(3) 0.0492(16) Uani 1 1 d . . . . .
C14D C 0.0465(4) 0.8203(4) 0.3104(3) 0.0449(15) Uani 1 1 d . . . . .
C15D C 0.0290(5) 0.8866(4) 0.3403(3) 0.0539(17) Uani 1 1 d . . . . .
H15D H 0.042380 0.887479 0.377861 0.065 Uiso 1 1 calc R . . . .
C15C C 0.3361(4) 0.6274(5) 0.0955(3) 0.0542(17) Uani 1 1 d . . . . .
H15C H 0.347560 0.575876 0.083989 0.065 Uiso 1 1 calc R . . . .
C16D C -0.0087(6) 0.9506(4) 0.3127(3) 0.068(2) Uani 1 1 d . . . . .
H16D H -0.016186 0.997175 0.332113 0.081 Uiso 1 1 calc R . . . .
C16C C 0.3584(5) 0.6935(5) 0.0687(3) 0.0563(18) Uani 1 1 d . . . . .
H16C H 0.384321 0.685600 0.037621 0.068 Uiso 1 1 calc R . . . .
C17C C 0.3456(4) 0.7698(5) 0.0839(3) 0.0492(15) Uani 1 1 d . . . . .
H17C H 0.363657 0.813214 0.064837 0.059 Uiso 1 1 calc R . . . .
C17D C -0.0363(6) 0.9512(4) 0.2586(3) 0.0598(19) Uani 1 1 d . . . . .
H17D H -0.065014 0.995396 0.241958 0.072 Uiso 1 1 calc R . . . .
C18C C 0.3055(4) 0.7807(4) 0.1279(3) 0.0467(14) Uani 1 1 d . . . . .
C18D C -0.0206(5) 0.8853(4) 0.2300(3) 0.0489(16) Uani 1 1 d . . . . .
Ag1 Ag 0.02166(4) 0.58087(3) 0.51726(2) 0.05726(15) Uani 1 1 d . . . . .
Ag2 Ag 0.05889(4) 0.74394(3) 0.55925(2) 0.05817(16) Uani 1 1 d . . . . .
Br1 Br -0.04074(4) 0.71639(4) 0.46699(3) 0.04696(16) Uani 1 1 d . . . . .
Br2 Br 0.12367(5) 0.62013(5) 0.60931(3) 0.05586(19) Uani 1 1 d . . . . .
Br3 Br 0.11656(4) 0.49589(4) 0.45851(3) 0.04589(16) Uani 1 1 d . . . . .
Br4 Br 0.08214(6) 0.88608(5) 0.59116(4) 0.0735(3) Uani 1 1 d . . . . .
Cl1 Cl 0.7488(8) 0.5337(6) 0.2809(5) 0.106(3) Uani 0.377(10) 1 d D U P A 1
C1 C 0.7638(10) 0.6339(7) 0.2799(5) 0.0697(13) Uani 0.377(10) 1 d D U P A 1
C2 C 0.7275(10) 0.6775(10) 0.2364(5) 0.0696(13) Uani 0.377(10) 1 d DG U P A 1
H2 H 0.693917 0.652065 0.207726 0.083 Uiso 0.377(10) 1 calc R . P A 1
C3 C 0.7405(11) 0.7583(9) 0.2350(5) 0.0696(13) Uani 0.377(10) 1 d G U P A 1
H3 H 0.715724 0.788110 0.205337 0.084 Uiso 0.377(10) 1 calc R . P A 1
C4 C 0.7897(11) 0.7955(7) 0.2770(6) 0.0698(13) Uani 0.377(10) 1 d G U P A 1
H4 H 0.798532 0.850771 0.276073 0.084 Uiso 0.377(10) 1 calc R . P A 1
C5 C 0.8259(13) 0.7519(8) 0.3205(6) 0.0698(13) Uani 0.377(10) 1 d G U P A 1
H5 H 0.859536 0.777386 0.349198 0.084 Uiso 0.377(10) 1 calc R . P A 1
C6 C 0.8130(13) 0.6711(8) 0.3219(6) 0.0698(13) Uani 0.377(10) 1 d DG U P A 1
H6 H 0.837731 0.641339 0.351588 0.084 Uiso 0.377(10) 1 calc R . P A 1
Cl2 Cl 0.7146(4) 0.5694(4) 0.2529(3) 0.1012(19) Uani 0.623(10) 1 d D U P A 2
C7 C 0.7494(6) 0.6622(5) 0.2680(3) 0.0696(13) Uani 0.623(10) 1 d D U P A 2
C8 C 0.7300(6) 0.7222(7) 0.2312(3) 0.0695(13) Uani 0.623(10) 1 d DG U P A 2
H8 H 0.695346 0.711686 0.198602 0.083 Uiso 0.623(10) 1 calc R . P A 2
C9 C 0.7614(6) 0.7976(6) 0.2422(3) 0.0697(13) Uani 0.623(10) 1 d G U P A 2
H9 H 0.748182 0.838606 0.217033 0.084 Uiso 0.623(10) 1 calc R . P A 2
C10 C 0.8122(7) 0.8130(5) 0.2899(4) 0.0699(13) Uani 0.623(10) 1 d G U P A 2
H10 H 0.833654 0.864526 0.297340 0.084 Uiso 0.623(10) 1 calc R . P A 2
C11 C 0.8316(8) 0.7530(6) 0.3266(3) 0.0698(13) Uani 0.623(10) 1 d G U P A 2
H11 H 0.866290 0.763525 0.359217 0.084 Uiso 0.623(10) 1 calc R . P A 2
C12 C 0.8002(7) 0.6776(5) 0.3157(3) 0.0697(13) Uani 0.623(10) 1 d DG U P A 2
H12 H 0.813454 0.636604 0.340787 0.084 Uiso 0.623(10) 1 calc R . P A 2
O1 O 0.0688(13) 0.9847(10) 0.4666(7) 0.129(7) Uani 0.5 1 d . . P . .
H1A H 0.063555 1.035480 0.468750 0.193 Uiso 0.5 1 d GR . P . .
H1B H 0.063075 0.963270 0.496582 0.193 Uiso 0.5 1 d GR . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.0782 3.3822 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 P1A C1A 119.7(3) . .
N1 P1A C7A 119.7(3) . .
N1 P1A C13A 113.6(3) . .
C7A P1A C1A 100.3(3) . .
C7A P1A C13A 100.3(3) . .
C13A P1A C1A 99.9(3) . .
N1 P1B C1B 121.0(3) . .
N1 P1B C7B 116.6(3) . .
N1 P1B C13B 113.6(3) . .
C1B P1B C7B 100.6(3) . .
C1B P1B C13B 101.3(3) . .
C7B P1B C13B 100.6(3) . .
C14B O1B C2B 118.9(4) . .
C14A O1A C2A 117.8(5) . .
C8A O2A C6A 118.1(5) . .
C8B O2B C6B 117.6(5) . .
C12A O3A C18A 118.6(5) . .
C18B O3B C12B 119.1(4) . .
P1A N1 P1B 137.4(3) . .
C2A C1A P1A 119.5(5) . .
C2A C1A C6A 121.3(6) . .
C6A C1A P1A 118.3(4) . .
C2B C1B P1B 119.0(4) . .
C6B C1B P1B 119.7(5) . .
C6B C1B C2B 119.6(5) . .
C1A C2A O1A 121.0(5) . .
C1A C2A C3A 120.1(6) . .
C3A C2A O1A 118.9(6) . .
C1B C2B O1B 120.2(5) . .
C3B C2B O1B 119.6(5) . .
C3B C2B C1B 120.2(5) . .
C2A C3A H3A 121.3 . .
C2A C3A C4A 117.3(6) . .
C4A C3A H3A 121.3 . .
C2B C3B H3B 121.0 . .
C2B C3B C4B 118.0(6) . .
C4B C3B H3B 121.0 . .
C3B C4B H4B 118.7 . .
C3B C4B C5B 122.6(6) . .
C5B C4B H4B 118.7 . .
C3A C4A H4A 117.7 . .
C3A C4A C5A 124.5(6) . .
C5A C4A H4A 117.7 . .
C4B C5B H5B 121.3 . .
C6B C5B C4B 117.5(6) . .
C6B C5B H5B 121.3 . .
C4A C5A H5A 121.6 . .
C4A C5A C6A 116.9(6) . .
C6A C5A H5A 121.6 . .
C1A C6A O2A 121.4(5) . .
C1A C6A C5A 118.9(6) . .
C5A C6A O2A 119.6(5) . .
C1B C6B O2B 120.2(5) . .
C5B C6B O2B 118.8(5) . .
C5B C6B C1B 121.0(6) . .
C8B C7B P1B 118.8(4) . .
C12B C7B P1B 119.6(5) . .
C12B C7B C8B 121.1(5) . .
C8A C7A P1A 119.0(5) . .
C12A C7A P1A 119.0(5) . .
C12A C7A C8A 121.6(6) . .
C7B C8B O2B 120.8(5) . .
C9B C8B O2B 119.6(6) . .
C9B C8B C7B 119.6(6) . .
O2A C8A C7A 121.4(6) . .
O2A C8A C9A 120.1(6) . .
C7A C8A C9A 118.4(7) . .
C8B C9B H9B 121.3 . .
C8B C9B C10B 117.4(6) . .
C10B C9B H9B 121.3 . .
C8A C9A H9A 121.1 . .
C10A C9A C8A 117.8(7) . .
C10A C9A H9A 121.1 . .
C9A C10A H10A 118.2 . .
C11A C10A C9A 123.6(7) . .
C11A C10A H10A 118.2 . .
C9B C10B H10B 118.3 . .
C11B C10B C9B 123.4(6) . .
C11B C10B H10B 118.3 . .
C10A C11A H11A 120.9 . .
C10A C11A C12A 118.1(7) . .
C12A C11A H11A 120.9 . .
C10B C11B H11B 121.0 . .
C10B C11B C12B 118.0(6) . .
C12B C11B H11B 121.0 . .
C7A C12A O3A 120.8(6) . .
C11A C12A O3A 119.7(6) . .
C11A C12A C7A 119.5(6) . .
C7B C12B O3B 120.6(5) . .
C11B C12B O3B 119.9(5) . .
C11B C12B C7B 119.5(6) . .
C14A C13A P1A 118.4(5) . .
C18A C13A P1A 119.9(6) . .
C18A C13A C14A 121.3(6) . .
C14B C13B P1B 119.2(4) . .
C14B C13B C18B 121.4(5) . .
C18B C13B P1B 118.6(4) . .
C13B C14B O1B 120.5(5) . .
C15B C14B O1B 120.0(5) . .
C15B C14B C13B 119.5(5) . .
O1A C14A C13A 121.6(5) . .
C15A C14A O1A 119.9(6) . .
C15A C14A C13A 118.5(7) . .
C14A C15A H15A 121.3 . .
C16A C15A C14A 117.5(7) . .
C16A C15A H15A 121.3 . .
C14B C15B H15B 121.1 . .
C14B C15B C16B 117.8(6) . .
C16B C15B H15B 121.1 . .
C15B C16B H16B 119.0 . .
C17B C16B C15B 122.0(6) . .
C17B C16B H16B 119.0 . .
C15A C16A H16A 117.7 . .
C15A C16A C17A 124.6(7) . .
C17A C16A H16A 117.7 . .
C16B C17B H17B 120.6 . .
C18B C17B C16B 118.7(6) . .
C18B C17B H17B 120.6 . .
C16A C17A H17A 121.8 . .
C18A C17A C16A 116.3(7) . .
C18A C17A H17A 121.8 . .
C13A C18A O3A 120.4(6) . .
C13A C18A C17A 120.7(8) . .
C17A C18A O3A 118.8(7) . .
C13B C18B O3B 120.9(5) . .
C17B C18B O3B 119.6(5) . .
C17B C18B C13B 119.5(6) . .
N2 P1C C1C 120.2(3) . .
N2 P1C C7C 119.1(4) . .
N2 P1C C13C 113.1(3) . .
C1C P1C C7C 100.1(4) . .
C13C P1C C1C 100.6(4) . .
C13C P1C C7C 100.5(3) . .
N2 P1D C1D 118.8(3) . .
N2 P1D C7D 112.9(3) . .
N2 P1D C13D 119.0(4) . .
C7D P1D C1D 101.1(3) . .
C13D P1D C1D 100.9(3) . .
C13D P1D C7D 101.3(3) . .
C14D O1D C2D 118.1(5) . .
C14C O1C C2C 118.6(6) . .
C8C O2C C6C 118.9(6) . .
C8D O2D C6D 118.3(5) . .
C12D O3D C18D 117.7(5) . .
C12C O3C C18C 118.7(5) . .
P1D N2 P1C 139.7(4) . .
C2D C1D P1D 118.3(5) . .
C6D C1D P1D 119.1(5) . .
C6D C1D C2D 121.6(6) . .
C2C C1C P1C 118.2(5) . .
C6C C1C P1C 119.1(8) . .
C6C C1C C2C 121.7(8) . .
O1C C2C C1C 119.9(7) . .
C3C C2C O1C 119.5(9) . .
C3C C2C C1C 120.5(8) . .
C1D C2D O1D 121.0(6) . .
C3D C2D O1D 120.0(6) . .
C3D C2D C1D 119.0(6) . .
C2D C3D H3D 121.4 . .
C4D C3D C2D 117.3(6) . .
C4D C3D H3D 121.4 . .
C2C C3C H3C 121.7 . .
C2C C3C C4C 116.6(10) . .
C4C C3C H3C 121.7 . .
C3C C4C H4C 118.0 . .
C5C C4C C3C 124.1(9) . .
C5C C4C H4C 118.0 . .
C3D C4D H4D 118.0 . .
C3D C4D C5D 124.0(6) . .
C5D C4D H4D 118.0 . .
C4C C5C H5C 120.2 . .
C4C C5C C6C 119.5(8) . .
C6C C5C H5C 120.2 . .
C4D C5D H5D 121.3 . .
C6D C5D C4D 117.5(6) . .
C6D C5D H5D 121.3 . .
O2C C6C C1C 121.7(8) . .
O2C C6C C5C 121.8(8) . .
C1C C6C C5C 116.5(10) . .
C1D C6D O2D 121.8(6) . .
C1D C6D C5D 119.4(6) . .
C5D C6D O2D 118.8(6) . .
C8D C7D P1D 119.0(5) . .
C8D C7D C12D 121.7(6) . .
C12D C7D P1D 118.4(5) . .
C8C C7C P1C 118.2(7) . .
C12C C7C P1C 118.9(6) . .
C12C C7C C8C 122.0(8) . .
C7D C8D O2D 121.7(5) . .
C7D C8D C9D 119.1(5) . .
C9D C8D O2D 119.1(5) . .
O2C C8C C7C 121.8(8) . .
O2C C8C C9C 121.4(7) . .
C9C C8C C7C 116.8(9) . .
C8D C9D H9D 120.9 . .
C8D C9D C10D 118.1(6) . .
C10D C9D H9D 120.9 . .
C8C C9C H9C 120.4 . .
C10C C9C C8C 119.2(8) . .
C10C C9C H9C 120.4 . .
C9D C10D H10D 118.6 . .
C11D C10D C9D 122.7(6) . .
C11D C10D H10D 118.6 . .
C9C C10C H10C 118.0 . .
C9C C10C C11C 124.0(9) . .
C11C C10C H10C 118.0 . .
C10C C11C H11C 121.6 . .
C12C C11C C10C 116.8(9) . .
C12C C11C H11C 121.6 . .
C10D C11D H11D 121.1 . .
C10D C11D C12D 117.8(6) . .
C12D C11D H11D 121.1 . .
O3D C12D C11D 119.2(5) . .
C7D C12D O3D 121.7(5) . .
C7D C12D C11D 119.1(6) . .
C7C C12C O3C 120.3(7) . .
C11C C12C O3C 119.8(7) . .
C11C C12C C7C 119.9(7) . .
C14C C13C P1C 119.0(5) . .
C14C C13C C18C 122.2(6) . .
C18C C13C P1C 118.2(6) . .
C14D C13D P1D 118.5(5) . .
C18D C13D P1D 118.8(5) . .
C18D C13D C14D 121.6(7) . .
C13C C14C O1C 121.0(6) . .
C13C C14C C15C 119.1(7) . .
C15C C14C O1C 119.9(7) . .
O1D C14D C13D 121.1(6) . .
O1D C14D C15D 120.3(6) . .
C13D C14D C15D 118.5(6) . .
C14D C15D H15D 121.4 . .
C16D C15D C14D 117.1(7) . .
C16D C15D H15D 121.4 . .
C14C C15C H15C 121.4 . .
C14C C15C C16C 117.2(7) . .
C16C C15C H15C 121.4 . .
C15D C16D H16D 117.7 . .
C17D C16D C15D 124.5(7) . .
C17D C16D H16D 117.7 . .
C15C C16C H16C 117.8 . .
C17C C16C C15C 124.4(7) . .
C17C C16C H16C 117.8 . .
C16C C17C H17C 121.3 . .
C18C C17C C16C 117.4(7) . .
C18C C17C H17C 121.3 . .
C16D C17D H17D 121.2 . .
C18D C17D C16D 117.6(7) . .
C18D C17D H17D 121.2 . .
C13C C18C O3C 121.5(6) . .
C17C C18C O3C 119.7(6) . .
C17C C18C C13C 118.8(7) . .
C13D C18D O3D 121.0(6) . .
C17D C18D O3D 119.3(6) . .
C17D C18D C13D 119.8(7) . .
Ag1 Ag1 Ag2 175.80(4) 3_566 .
Br1 Ag1 Ag1 125.98(3) . 3_566
Br1 Ag1 Ag2 55.58(2) . .
Br2 Ag1 Ag1 124.75(3) . 3_566
Br2 Ag1 Ag2 53.58(2) . .
Br2 Ag1 Br1 109.15(3) . .
Br3 Ag1 Ag1 56.74(2) 3_566 3_566
Br3 Ag1 Ag1 57.25(2) . 3_566
Br3 Ag1 Ag2 119.48(3) 3_566 .
Br3 Ag1 Ag2 126.49(3) . .
Br3 Ag1 Br1 112.69(3) . .
Br3 Ag1 Br1 104.75(3) 3_566 .
Br3 Ag1 Br2 109.23(3) 3_566 .
Br3 Ag1 Br2 106.95(3) . .
Br3 Ag1 Br3 113.99(2) . 3_566
Br1 Ag2 Ag1 57.57(2) . .
Br2 Ag2 Ag1 58.23(2) . .
Br2 Ag2 Br1 115.80(3) . .
Br4 Ag2 Ag1 176.30(4) . .
Br4 Ag2 Br1 118.94(4) . .
Br4 Ag2 Br2 125.26(4) . .
Ag2 Br1 Ag1 66.84(2) . .
Ag2 Br2 Ag1 68.19(2) . .
Ag1 Br3 Ag1 66.01(2) . 3_566
C2 C1 Cl1 119.7(6) . .
C2 C1 C6 120.0 . .
C6 C1 Cl1 120.3(6) . .
C1 C2 H2 120.0 . .
C1 C2 C3 120.0 . .
C3 C2 H2 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 H4 120.0 . .
C3 C4 C5 120.0 . .
C5 C4 H4 120.0 . .
C4 C5 H5 120.0 . .
C4 C5 C6 120.0 . .
C6 C5 H5 120.0 . .
C1 C6 H6 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 H6 120.0 . .
C8 C7 Cl2 119.5(5) . .
C8 C7 C12 120.0 . .
C12 C7 Cl2 120.4(5) . .
C7 C8 H8 120.0 . .
C9 C8 C7 120.0 . .
C9 C8 H8 120.0 . .
C8 C9 H9 120.0 . .
C8 C9 C10 120.0 . .
C10 C9 H9 120.0 . .
C9 C10 H10 120.0 . .
C11 C10 C9 120.0 . .
C11 C10 H10 120.0 . .
C10 C11 H11 120.0 . .
C10 C11 C12 120.0 . .
C12 C11 H11 120.0 . .
C7 C12 H12 120.0 . .
C11 C12 C7 120.0 . .
C11 C12 H12 120.0 . .
H1A O1 H1B 109.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1A N1 1.575(5) .
P1A C1A 1.740(6) .
P1A C7A 1.723(6) .
P1A C13A 1.727(6) .
P1B N1 1.579(5) .
P1B C1B 1.725(6) .
P1B C7B 1.731(6) .
P1B C13B 1.740(6) .
O1B C2B 1.407(7) .
O1B C14B 1.402(7) .
O1A C2A 1.401(8) .
O1A C14A 1.395(8) .
O2A C6A 1.409(7) .
O2A C8A 1.389(9) .
O2B C6B 1.413(7) .
O2B C8B 1.409(7) .
O3A C12A 1.409(8) .
O3A C18A 1.413(9) .
O3B C12B 1.404(7) .
O3B C18B 1.404(7) .
C1A C2A 1.372(8) .
C1A C6A 1.396(8) .
C1B C2B 1.403(8) .
C1B C6B 1.384(8) .
C2A C3A 1.377(9) .
C2B C3B 1.371(8) .
C3A H3A 0.9500 .
C3A C4A 1.380(10) .
C3B H3B 0.9500 .
C3B C4B 1.397(9) .
C4B H4B 0.9500 .
C4B C5B 1.401(9) .
C4A H4A 0.9500 .
C4A C5A 1.380(10) .
C5B H5B 0.9500 .
C5B C6B 1.373(8) .
C5A H5A 0.9500 .
C5A C6A 1.398(9) .
C7B C8B 1.389(8) .
C7B C12B 1.385(8) .
C7A C8A 1.393(9) .
C7A C12A 1.386(9) .
C8B C9B 1.382(8) .
C8A C9A 1.396(10) .
C9B H9B 0.9500 .
C9B C10B 1.396(10) .
C9A H9A 0.9500 .
C9A C10A 1.389(11) .
C10A H10A 0.9500 .
C10A C11A 1.371(12) .
C10B H10B 0.9500 .
C10B C11B 1.376(10) .
C11A H11A 0.9500 .
C11A C12A 1.378(9) .
C11B H11B 0.9500 .
C11B C12B 1.382(9) .
C13A C14A 1.396(9) .
C13A C18A 1.369(10) .
C13B C14B 1.385(8) .
C13B C18B 1.396(8) .
C14B C15B 1.375(8) .
C14A C15A 1.392(9) .
C15A H15A 0.9500 .
C15A C16A 1.369(12) .
C15B H15B 0.9500 .
C15B C16B 1.421(9) .
C16B H16B 0.9500 .
C16B C17B 1.389(9) .
C16A H16A 0.9500 .
C16A C17A 1.391(13) .
C17B H17B 0.9500 .
C17B C18B 1.365(8) .
C17A H17A 0.9500 .
C17A C18A 1.373(10) .
P1C N2 1.573(6) .
P1C C1C 1.733(8) .
P1C C7C 1.758(9) .
P1C C13C 1.732(7) .
P1D N2 1.561(6) .
P1D C1D 1.731(6) .
P1D C7D 1.731(7) .
P1D C13D 1.728(7) .
O1D C2D 1.400(7) .
O1D C14D 1.377(8) .
O1C C2C 1.403(9) .
O1C C14C 1.388(8) .
O2C C6C 1.376(12) .
O2C C8C 1.372(11) .
O2D C6D 1.408(7) .
O2D C8D 1.398(7) .
O3D C12D 1.395(7) .
O3D C18D 1.406(8) .
O3C C12C 1.398(9) .
O3C C18C 1.402(9) .
C1D C2D 1.399(9) .
C1D C6D 1.377(9) .
C1C C2C 1.406(12) .
C1C C6C 1.402(10) .
C2C C3C 1.367(11) .
C2D C3D 1.387(9) .
C3D H3D 0.9500 .
C3D C4D 1.383(10) .
C3C H3C 0.9500 .
C3C C4C 1.405(13) .
C4C H4C 0.9500 .
C4C C5C 1.363(15) .
C4D H4D 0.9500 .
C4D C5D 1.394(9) .
C5C H5C 0.9500 .
C5C C6C 1.410(13) .
C5D H5D 0.9500 .
C5D C6D 1.380(9) .
C7D C8D 1.385(9) .
C7D C12D 1.386(9) .
C7C C8C 1.410(10) .
C7C C12C 1.393(11) .
C8D C9D 1.393(8) .
C8C C9C 1.402(13) .
C9D H9D 0.9500 .
C9D C10D 1.398(9) .
C9C H9C 0.9500 .
C9C C10C 1.364(14) .
C10D H10D 0.9500 .
C10D C11D 1.391(9) .
C10C H10C 0.9500 .
C10C C11C 1.409(12) .
C11C H11C 0.9500 .
C11C C12C 1.374(12) .
C11D H11D 0.9500 .
C11D C12D 1.404(9) .
C13C C14C 1.368(11) .
C13C C18C 1.396(10) .
C13D C14D 1.404(9) .
C13D C18D 1.393(9) .
C14C C15C 1.381(10) .
C14D C15D 1.410(10) .
C15D H15D 0.9500 .
C15D C16D 1.387(11) .
C15C H15C 0.9500 .
C15C C16C 1.386(11) .
C16D H16D 0.9500 .
C16D C17D 1.386(11) .
C16C H16C 0.9500 .
C16C C17C 1.377(11) .
C17C H17C 0.9500 .
C17C C18C 1.376(9) .
C17D H17D 0.9500 .
C17D C18D 1.376(11) .
Ag1 Ag1 2.9393(10) 3_566
Ag1 Ag2 3.0003(7) .
Ag1 Br1 2.7544(9) .
Ag1 Br2 2.7476(9) .
Ag1 Br3 2.7057(9) 3_566
Ag1 Br3 2.6900(9) .
Ag2 Br1 2.6920(9) .
Ag2 Br2 2.6003(10) .
Ag2 Br4 2.5594(9) .
Cl1 C1 1.721(10) .
C1 C2 1.3900 .
C1 C6 1.3900 .
C2 H2 0.9500 .
C2 C3 1.3900 .
C3 H3 0.9500 .
C3 C4 1.3900 .
C4 H4 0.9500 .
C4 C5 1.3900 .
C5 H5 0.9500 .
C5 C6 1.3900 .
C6 H6 0.9500 .
Cl2 C7 1.699(8) .
C7 C8 1.3900 .
C7 C12 1.3900 .
C8 H8 0.9500 .
C8 C9 1.3900 .
C9 H9 0.9500 .
C9 C10 1.3900 .
C10 H10 0.9500 .
C10 C11 1.3900 .
C11 H11 0.9500 .
C11 C12 1.3900 .
C12 H12 0.9500 .
O1 H1A 0.8699 .
O1 H1B 0.8625 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1A Br4 0.87 2.92 3.439(17) 119.7 3_576 yes
O1 H1B Br4 0.86 2.72 3.568(16) 167.0 . yes
O1 H1B O1 0.86 2.58 3.00(4) 111.6 3_576 yes

_cod_database_fobs_code 4517398
