#------------------------------------------------------------------------------
#$Date: 2019-11-23 16:12:09 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/94/4349408.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_4349408
loop_
_publ_author_name
'Yogendra, Sivathmeehan'
'Hennersdorf, Felix'
'Weigand, Jan J.'
_publ_section_title
;
 Nitrogen-Phosphorus(III)-Chalcogen Macrocycles for the Synthesis of
 Polynuclear Silver(I) Sandwich Complexes.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8698
_journal_page_last               8704
_journal_paper_doi               10.1021/acs.inorgchem.7b00141
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C52 H52 Ag N4 P8 Se4, C F3 O3 S'
_chemical_formula_sum            'C53 H52 Ag F3 N4 O3 P8 S Se4'
_chemical_formula_weight         1553.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-07-06
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.3674(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.99198(14)
_cell_length_b                   15.06651(12)
_cell_length_c                   24.3428(2)
_cell_measurement_reflns_used    24973
_cell_measurement_temperature    99.98(13)
_cell_measurement_theta_max      76.3370
_cell_measurement_theta_min      3.9790
_cell_volume                     5979.44(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2850
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  62.00   0.50    0.50    --   42.50 -38.00  30.00  172
  2  ω      8.00  73.00   0.50    0.50    --   42.50 -99.00  30.00  130
  3  ω      4.00  39.00   0.50    0.50    --   42.50 -99.00 -30.00   70
  4  ω     30.00  76.00   0.50    2.00    --  111.00 -94.00-150.00   92
  5  ω     82.00 108.00   0.50    2.00    --  111.00 -94.00-150.00   52
  6  ω    111.00 136.00   0.50    2.00    --  111.00 -77.00-150.00   50
  7  ω     95.00 121.00   0.50    2.00    --  111.00-125.00 -30.00   52
  8  ω     85.00 121.00   0.50    2.00    --  111.00-125.00  30.00   72
  9  ω     64.00 107.00   0.50    2.00    --  111.00 -94.00 -90.00   86
 10  ω     62.00 134.00   0.50    2.00    --  111.00 -30.00 -90.00  144
 11  ω    103.00 130.00   0.50    2.00    --  111.00 -30.00   0.00   54
 12  ω     75.00 176.00   0.50    2.00    --  111.00  15.00 120.00  202
 13  ω     62.00  90.00   0.50    2.00    --  111.00 -30.00   0.00   56
 14  ω     52.00 105.00   0.50    2.00    --  111.00 -45.00  60.00  106
 15  ω     51.00  81.00   0.50    2.00    --  111.00-125.00 -30.00   60
 16  ω     57.00  84.00   0.50    2.00    --  111.00-125.00 -60.00   54
 17  ω     40.00 121.00   0.50    2.00    --  111.00-125.00-150.00  162
 18  ω     78.00 107.00   0.50    2.00    --  111.00 -94.00-180.00   58
 19  ω     75.00 147.00   0.50    2.00    --  111.00 -15.00-150.00  144
 20  ω     98.00 162.00   0.50    2.00    --  111.00  30.00-180.00  128
 21  ω     87.00 178.00   0.50    2.00    --  111.00  45.00-120.00  182
 22  ω     55.00 108.00   0.50    2.00    --  111.00-125.00  90.00  106
 23  ω     42.00  99.00   0.50    2.00    --  111.00 -77.00  90.00  114
 24  ω     39.00 121.00   0.50    2.00    --  111.00-125.00 120.00  164
 25  ω     43.00 136.00   0.50    2.00    --  111.00 -61.00 -60.00  186
 26  ω     44.00  73.00   0.50    2.00    --  111.00 -77.00-150.00   58
 27  ω     43.00 135.00   0.50    2.00    --  111.00 -45.00-180.00  184
 28  ω    -27.00  -2.00   0.50    0.50    --  -38.50 125.00 -60.00   50
 29  ω    -92.00 -12.00   0.50    0.50    --  -38.50 -57.00 -90.00  160
 30  ω    -22.00   9.00   0.50    0.50    --   42.50 -70.00 157.00   62
 31  ω   -109.00 -12.00   0.50    0.50    --  -38.50 -57.00-180.00  194
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0041422000
_diffrn_orient_matrix_UB_12      0.0808007000
_diffrn_orient_matrix_UB_13      0.0378781000
_diffrn_orient_matrix_UB_21      -0.0426506000
_diffrn_orient_matrix_UB_22      -0.0574582000
_diffrn_orient_matrix_UB_23      0.0354990000
_diffrn_orient_matrix_UB_31      0.0841628000
_diffrn_orient_matrix_UB_32      -0.0250394000
_diffrn_orient_matrix_UB_33      0.0407480000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31916
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.534
_diffrn_reflns_theta_min         3.785
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.302
_exptl_absorpt_correction_T_max  0.413
_exptl_absorpt_correction_T_min  0.134
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.186
_refine_diff_density_max         2.537
_refine_diff_density_min         -1.995
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0127P)²+90.0766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1267
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6250
_reflns_number_total             6261
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file
'[Ag{(PPh)4Se2(NMe)2}][OTf]_file005_file009.cif'
_cod_data_source_block           AgSe
_cod_original_cell_volume        5979.43(9)
_cod_database_code               4349408
_chemical_oxdiff_formula         C53H52AgF3N4O3P8S1Se4
_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.
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Ag1(0.5) S1(0.5) F2(0.5) O1(0.5) O3(0.5) F1(0.5) C27(0.5) F3(0.5)
 O2(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C8(H8), C14(H14), C24(H24), C21(H), C10(HA), C12(H12), C9(HB),
 C4(HC), C6(H6), C23(H23), C5(HD), C22(HE), C11(HF), C18(H18), C3(HG), C15(H15),
  C2(H2), C16(HH), C17(HI)
3.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C25(H25A,H25B,H25C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.739
_oxdiff_exptl_absorpt_empirical_full_min 0.608
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se2 Se 0.21430(3) 0.46846(3) 0.53502(2) 0.02191(13) Uani 1 1 d . . . .
Se1 Se 0.41826(4) 0.67235(6) 0.62782(3) 0.0459(2) Uani 1 1 d . . . .
Ag1 Ag 0.25862(5) 0.77353(5) 0.52645(3) 0.02672(17) Uani 0.5 1 d . P A -1
P2 P 0.38284(8) 0.67900(8) 0.53170(5) 0.0194(2) Uani 1 1 d . . . .
P4 P 0.16231(8) 0.59019(8) 0.56897(5) 0.0212(3) Uani 1 1 d . . . .
P3 P 0.26018(8) 0.55632(8) 0.47531(5) 0.0231(3) Uani 1 1 d . . . .
P1 P 0.28757(10) 0.71392(10) 0.62517(6) 0.0315(3) Uani 1 1 d . . . .
S1 S 0.5052(10) 0.2935(2) 0.7605(4) 0.057(2) Uani 0.5 1 d . P B -1
N2 N 0.2360(3) 0.6192(3) 0.63074(18) 0.0245(9) Uani 1 1 d . . . .
N1 N 0.3619(3) 0.5730(3) 0.50783(19) 0.0259(9) Uani 1 1 d . . . .
C7 C 0.4790(3) 0.7019(3) 0.5156(2) 0.0239(10) Uani 1 1 d . . . .
C26 C 0.2708(4) 0.5549(4) 0.6763(2) 0.0309(12) Uani 1 1 d . . . .
H26A H 0.2280 0.5320 0.6910 0.046 Uiso 1 1 calc GR . . .
H26B H 0.3115 0.5836 0.7066 0.046 Uiso 1 1 calc GR . . .
H26C H 0.2955 0.5070 0.6611 0.046 Uiso 1 1 calc GR . . .
C19 C 0.0871(3) 0.5353(3) 0.5985(2) 0.0239(10) Uani 1 1 d . . . .
C1 C 0.3062(4) 0.7618(3) 0.6969(2) 0.0279(11) Uani 1 1 d . . . .
C20 C 0.0402(3) 0.4637(3) 0.5714(2) 0.0242(10) Uani 1 1 d . . . .
H20 H 0.0512 0.4379 0.5397 0.029 Uiso 1 1 calc R . . .
C8 C 0.5544(3) 0.7148(3) 0.5559(3) 0.0296(11) Uani 1 1 d . . . .
H8 H 0.5587 0.7105 0.5948 0.036 Uiso 1 1 calc R . . .
C14 C 0.2062(4) 0.4141(4) 0.3990(2) 0.0309(12) Uani 1 1 d . . . .
H14 H 0.1673 0.4030 0.4185 0.037 Uiso 1 1 calc R . . .
C24 C 0.0681(4) 0.5752(4) 0.6453(2) 0.0305(12) Uani 1 1 d . . . .
H24 H 0.0978 0.6241 0.6633 0.037 Uiso 1 1 calc R . . .
C21 C -0.0230(3) 0.4301(4) 0.5913(3) 0.0318(12) Uani 1 1 d . . . .
H H -0.0539 0.3820 0.5732 0.038 Uiso 1 1 calc R . . .
C10 C 0.6173(4) 0.7414(4) 0.4801(3) 0.0405(15) Uani 1 1 d . . . .
HA H 0.6638 0.7536 0.4685 0.049 Uiso 1 1 calc R . . .
C12 C 0.4735(4) 0.7108(4) 0.4573(2) 0.0298(11) Uani 1 1 d . . . .
H12 H 0.4231 0.7035 0.4301 0.036 Uiso 1 1 calc R . . .
C9 C 0.6235(4) 0.7343(4) 0.5378(3) 0.0360(13) Uani 1 1 d . . . .
HB H 0.6740 0.7425 0.5648 0.043 Uiso 1 1 calc R . . .
C4 C 0.3213(5) 0.8449(4) 0.8010(3) 0.0468(18) Uani 1 1 d . . . .
HC H 0.3265 0.8737 0.8356 0.056 Uiso 1 1 calc R . . .
C25 C 0.4171(4) 0.5005(4) 0.5331(3) 0.0405(15) Uani 1 1 d . . . .
H25A H 0.4722 0.5225 0.5464 0.061 Uiso 1 1 calc GR . . .
H25B H 0.4143 0.4553 0.5048 0.061 Uiso 1 1 calc GR . . .
H25C H 0.4011 0.4759 0.5647 0.061 Uiso 1 1 calc GR . . .
C6 C 0.2375(4) 0.7940(4) 0.7099(3) 0.0422(16) Uani 1 1 d . . . .
H6 H 0.1861 0.7880 0.6835 0.051 Uiso 1 1 calc R . . .
C23 C 0.0045(4) 0.5411(4) 0.6647(3) 0.0384(14) Uani 1 1 d . . . .
H23 H -0.0079 0.5675 0.6958 0.046 Uiso 1 1 calc R . . .
C5 C 0.2446(5) 0.8353(5) 0.7622(3) 0.053(2) Uani 1 1 d . . . .
HD H 0.1981 0.8563 0.7711 0.064 Uiso 1 1 calc R . . .
C13 C 0.2649(4) 0.4793(4) 0.4188(2) 0.0305(12) Uani 1 1 d . . . .
C22 C -0.0398(4) 0.4694(4) 0.6388(3) 0.0370(13) Uani 1 1 d . . . .
HE H -0.0813 0.4466 0.6528 0.044 Uiso 1 1 calc R . . .
C11 C 0.5426(4) 0.7305(4) 0.4397(3) 0.0374(14) Uani 1 1 d . . . .
HF H 0.5385 0.7363 0.4010 0.045 Uiso 1 1 calc R . . .
C18 C 0.3240(5) 0.4953(4) 0.3890(3) 0.0408(15) Uani 1 1 d . . . .
H18 H 0.3637 0.5390 0.4017 0.049 Uiso 1 1 calc R . . .
C3 C 0.3888(5) 0.8124(5) 0.7887(3) 0.0467(17) Uani 1 1 d . . . .
HG H 0.4399 0.8175 0.8155 0.056 Uiso 1 1 calc R . . .
C15 C 0.2051(5) 0.3645(4) 0.3498(3) 0.0467(17) Uani 1 1 d . . . .
H15 H 0.1653 0.3212 0.3364 0.056 Uiso 1 1 calc R . . .
C2 C 0.3822(4) 0.7716(5) 0.7367(3) 0.0446(16) Uani 1 1 d . . . .
H2 H 0.4290 0.7507 0.7283 0.053 Uiso 1 1 calc R . . .
C16 C 0.2635(6) 0.3809(5) 0.3217(3) 0.055(2) Uani 1 1 d . . . .
HH H 0.2631 0.3479 0.2894 0.067 Uiso 1 1 calc R . . .
C17 C 0.3225(6) 0.4452(5) 0.3407(3) 0.054(2) Uani 1 1 d . . . .
HI H 0.3614 0.4552 0.3211 0.064 Uiso 1 1 calc R . . .
F2 F 0.4185(6) 0.3949(8) 0.6793(4) 0.073(3) Uani 0.5 1 d . P B -1
O1 O 0.5709(7) 0.3168(10) 0.8109(4) 0.066(3) Uani 0.5 1 d . P B -1
O3 O 0.4306(10) 0.2671(14) 0.7719(11) 0.099(7) Uani 0.5 1 d . P B -1
F1 F 0.5376(13) 0.4339(17) 0.7090(9) 0.138(11) Uani 0.5 1 d . P B -1
C27 C 0.4816(10) 0.4023(10) 0.7261(7) 0.054(4) Uani 0.5 1 d . P B -1
F3 F 0.4497(11) 0.4542(10) 0.7596(7) 0.077(4) Uani 0.5 1 d . P B -1
O2 O 0.5322(11) 0.2439(10) 0.7190(7) 0.072(4) Uani 0.5 1 d . P B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 -5 11 0.1342
1 1 0 0.1703
-1 -1 0 0.1703
-7 7 3 0.1037
0 0 -1 0.0940
0 0 1 0.0940
1 -1 -2 0.0475
6 -5 8 0.0962
-7 -6 10 0.1289
1 1 -2 0.1293
7 -8 -1 0.0815
0 7 10 0.1349
1 -5 -1 0.1084
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_3
P3 Se2 P4 90.07(5) .
P2 Se1 P1 89.16(5) .
P1 Ag1 P2 79.15(5) .
Se1 P2 Ag1 93.02(5) .
Se1 P2 Ag1 121.97(6) 7_566
Ag1 P2 Ag1 32.85(4) 7_566
N1 P2 Se1 106.39(16) .
N1 P2 Ag1 90.01(16) 7_566
N1 P2 Ag1 114.94(16) .
N1 P2 C7 102.6(2) .
C7 P2 Se1 103.89(18) .
C7 P2 Ag1 132.28(16) .
C7 P2 Ag1 126.63(17) 7_566
N2 P4 Se2 105.04(16) .
N2 P4 C19 100.9(2) .
C19 P4 Se2 99.38(17) .
Se2 P3 Ag1 121.90(6) 7_566
N1 P3 Se2 106.01(16) .
N1 P3 Ag1 88.06(16) 7_566
N1 P3 C13 100.9(3) .
C13 P3 Se2 102.10(18) .
C13 P3 Ag1 130.72(18) 7_566
Se1 P1 Ag1 93.00(5) .
N2 P1 Se1 106.61(18) .
N2 P1 Ag1 114.53(16) .
N2 P1 C1 102.1(2) .
C1 P1 Se1 100.1(2) .
C1 P1 Ag1 135.56(17) .
O1 S1 C27 100.8(9) .
O3 S1 O1 114.6(14) .
O3 S1 C27 104.3(11) .
O3 S1 O2 118.0(14) .
O2 S1 O1 113.5(13) .
O2 S1 C27 102.6(11) .
P1 N2 P4 114.1(2) .
C26 N2 P4 122.2(3) .
C26 N2 P1 120.5(4) .
P2 N1 P3 112.5(3) .
C25 N1 P2 120.8(4) .
C25 N1 P3 122.2(4) .
C8 C7 P2 125.3(4) .
C8 C7 C12 119.2(5) .
C12 C7 P2 115.4(4) .
N2 C26 H26A 109.5 .
N2 C26 H26B 109.5 .
N2 C26 H26C 109.5 .
H26A C26 H26B 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C20 C19 P4 122.3(4) .
C20 C19 C24 118.9(5) .
C24 C19 P4 118.1(4) .
C6 C1 P1 115.3(4) .
C6 C1 C2 118.9(5) .
C2 C1 P1 125.7(5) .
C19 C20 H20 119.6 .
C21 C20 C19 120.8(5) .
C21 C20 H20 119.6 .
C7 C8 H8 120.2 .
C7 C8 C9 119.7(6) .
C9 C8 H8 120.2 .
C13 C14 H14 119.8 .
C13 C14 C15 120.4(6) .
C15 C14 H14 119.8 .
C19 C24 H24 120.2 .
C23 C24 C19 119.7(5) .
C23 C24 H24 120.2 .
C20 C21 H 120.3 .
C20 C21 C22 119.5(6) .
C22 C21 H 120.3 .
C9 C10 HA 119.8 .
C11 C10 HA 119.8 .
C11 C10 C9 120.5(6) .
C7 C12 H12 119.6 .
C11 C12 C7 120.7(6) .
C11 C12 H12 119.6 .
C8 C9 HB 119.8 .
C10 C9 C8 120.4(6) .
C10 C9 HB 119.8 .
C5 C4 HC 119.8 .
C3 C4 HC 119.8 .
C3 C4 C5 120.4(6) .
N1 C25 H25A 109.5 .
N1 C25 H25B 109.5 .
N1 C25 H25C 109.5 .
H25A C25 H25B 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C1 C6 H6 119.8 .
C1 C6 C5 120.4(6) .
C5 C6 H6 119.8 .
C24 C23 H23 119.5 .
C22 C23 C24 121.0(6) .
C22 C23 H23 119.5 .
C4 C5 C6 119.5(7) .
C4 C5 HD 120.3 .
C6 C5 HD 120.3 .
C14 C13 P3 122.2(4) .
C14 C13 C18 119.3(5) .
C18 C13 P3 117.9(5) .
C21 C22 HE 120.0 .
C23 C22 C21 120.1(6) .
C23 C22 HE 120.0 .
C10 C11 C12 119.5(6) .
C10 C11 HF 120.2 .
C12 C11 HF 120.2 .
C13 C18 H18 120.2 .
C17 C18 C13 119.6(7) .
C17 C18 H18 120.2 .
C4 C3 HG 119.8 .
C4 C3 C2 120.4(6) .
C2 C3 HG 119.8 .
C14 C15 H15 120.4 .
C16 C15 C14 119.3(7) .
C16 C15 H15 120.4 .
C1 C2 H2 119.8 .
C3 C2 C1 120.4(7) .
C3 C2 H2 119.8 .
C15 C16 HH 119.4 .
C17 C16 C15 121.2(6) .
C17 C16 HH 119.4 .
C18 C17 HI 119.9 .
C16 C17 C18 120.2(7) .
C16 C17 HI 119.9 .
F2 C27 S1 109.7(12) .
F2 C27 F3 101.7(13) .
F1 C27 S1 114.1(16) .
F1 C27 F2 104.7(15) .
F1 C27 F3 117.3(18) .
F3 C27 S1 108.4(12) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se2 P4 2.2888(13) .
Se2 P3 2.2608(14) .
Se1 P2 2.2480(13) .
Se1 P1 2.2908(19) .
Ag1 P2 2.5195(14) .
Ag1 P1 2.4813(15) .
P2 Ag1 2.5251(14) 7_566
P2 N1 1.703(5) .
P2 C7 1.819(5) .
P4 N2 1.720(4) .
P4 C19 1.830(5) .
P3 Ag1 2.5823(14) 7_566
P3 N1 1.705(5) .
P3 C13 1.820(5) .
P1 N2 1.700(4) .
P1 C1 1.832(5) .
S1 O1 1.450(14) .
S1 O3 1.43(3) .
S1 C27 1.831(15) .
S1 O2 1.43(2) .
N2 C26 1.465(7) .
N1 C25 1.458(7) .
C7 C8 1.390(8) .
C7 C12 1.400(8) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C19 C20 1.393(7) .
C19 C24 1.405(7) .
C1 C6 1.381(9) .
C1 C2 1.387(8) .
C20 H20 0.9300 .
C20 C21 1.392(8) .
C8 H8 0.9300 .
C8 C9 1.397(8) .
C14 H14 0.9300 .
C14 C13 1.386(8) .
C14 C15 1.407(8) .
C24 H24 0.9300 .
C24 C23 1.393(8) .
C21 H 0.9300 .
C21 C22 1.398(9) .
C10 HA 0.9300 .
C10 C9 1.383(10) .
C10 C11 1.379(10) .
C12 H12 0.9300 .
C12 C11 1.390(8) .
C9 HB 0.9300 .
C4 HC 0.9300 .
C4 C5 1.385(10) .
C4 C3 1.356(10) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C6 H6 0.9300 .
C6 C5 1.392(8) .
C23 H23 0.9300 .
C23 C22 1.365(9) .
C5 HD 0.9300 .
C13 C18 1.414(8) .
C22 HE 0.9300 .
C11 HF 0.9300 .
C18 H18 0.9300 .
C18 C17 1.393(9) .
C3 HG 0.9300 .
C3 C2 1.384(9) .
C15 H15 0.9300 .
C15 C16 1.377(11) .
C2 H2 0.9300 .
C16 HH 0.9300 .
C16 C17 1.376(12) .
C17 HI 0.9300 .
F2 C27 1.331(18) .
F1 C27 1.24(3) .
C27 F3 1.35(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Se2 P4 N2 P1 108.4(2) .
Se2 P4 N2 C26 -51.5(4) .
Se2 P4 C19 C20 -38.6(4) .
Se2 P4 C19 C24 150.8(4) .
Se2 P3 N1 P2 -109.8(2) .
Se2 P3 N1 C25 46.5(5) .
Se2 P3 C13 C14 38.3(5) .
Se2 P3 C13 C18 -150.7(5) .
Se1 P2 N1 P3 110.3(2) .
Se1 P2 N1 C25 -46.4(5) .
Se1 P2 C7 C8 -2.1(5) .
Se1 P2 C7 C12 -179.0(4) .
Se1 P1 N2 P4 -110.0(2) .
Se1 P1 N2 C26 50.2(4) .
Se1 P1 C1 C6 -179.7(4) .
Se1 P1 C1 C2 3.5(6) .
Ag1 P2 N1 P3 -13.2(2) 7_566
Ag1 P2 N1 P3 8.9(3) .
Ag1 P2 N1 C25 -147.8(4) .
Ag1 P2 N1 C25 -169.9(4) 7_566
Ag1 P2 C7 C8 147.6(4) 7_566
Ag1 P2 C7 C8 105.3(4) .
Ag1 P2 C7 C12 -29.3(5) 7_566
Ag1 P2 C7 C12 -71.7(5) .
Ag1 P3 N1 P2 12.9(2) 7_566
Ag1 P3 N1 C25 169.2(5) 7_566
Ag1 P3 C13 C14 -115.5(4) 7_566
Ag1 P3 C13 C18 55.4(6) 7_566
Ag1 P1 N2 P4 -8.7(3) .
Ag1 P1 N2 C26 151.5(4) .
Ag1 P1 C1 C6 75.4(5) .
Ag1 P1 C1 C2 -101.4(6) .
P2 C7 C8 C9 -178.4(4) .
P2 C7 C12 C11 178.5(4) .
P4 C19 C20 C21 -172.4(4) .
P4 C19 C24 C23 172.6(4) .
P3 C13 C18 C17 -171.5(5) .
P1 C1 C6 C5 -177.2(6) .
P1 C1 C2 C3 177.2(5) .
N2 P4 C19 C20 -146.1(4) .
N2 P4 C19 C24 43.4(5) .
N2 P1 C1 C6 -70.1(5) .
N2 P1 C1 C2 113.1(5) .
N1 P2 C7 C8 -112.8(5) .
N1 P2 C7 C12 70.3(4) .
N1 P3 C13 C14 147.5(5) .
N1 P3 C13 C18 -41.5(5) .
C7 P2 N1 P3 -140.9(3) .
C7 P2 N1 C25 62.4(5) .
C7 C8 C9 C10 0.5(8) .
C7 C12 C11 C10 0.0(9) .
C19 P4 N2 P1 -148.7(3) .
C19 P4 N2 C26 51.4(5) .
C19 C20 C21 C22 0.4(8) .
C19 C24 C23 C22 -0.1(9) .
C1 P1 N2 P4 145.5(3) .
C1 P1 N2 C26 -54.3(5) .
C1 C6 C5 C4 0.7(11) .
C20 C19 C24 C23 1.7(8) .
C20 C21 C22 C23 1.3(9) .
C8 C7 C12 C11 1.3(8) .
C14 C13 C18 C17 -0.2(9) .
C14 C15 C16 C17 -0.5(11) .
C24 C19 C20 C21 -1.9(8) .
C24 C23 C22 C21 -1.4(9) .
C12 C7 C8 C9 -1.5(8) .
C9 C10 C11 C12 -1.1(9) .
C4 C3 C2 C1 -1.4(11) .
C6 C1 C2 C3 0.5(10) .
C5 C4 C3 C2 1.9(11) .
C13 P3 N1 P2 144.1(3) .
C13 P3 N1 C25 -59.6(5) .
C13 C14 C15 C16 0.7(9) .
C13 C18 C17 C16 0.4(11) .
C11 C10 C9 C8 0.8(9) .
C3 C4 C5 C6 -1.6(12) .
C15 C14 C13 P3 170.5(5) .
C15 C14 C13 C18 -0.3(9) .
C15 C16 C17 C18 0.0(11) .
C2 C1 C6 C5 -0.2(10) .
O1 S1 C27 F2 -177.1(13) .
O1 S1 C27 F1 66(2) .
O1 S1 C27 F3 -66.9(16) .
O3 S1 C27 F2 -58.0(17) .
O3 S1 C27 F1 -175(2) .
O3 S1 C27 F3 52.2(17) .
O2 S1 C27 F2 65.6(16) .
O2 S1 C27 F1 -52(2) .
O2 S1 C27 F3 175.8(14) .
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.0000 -5.0000 11.0000 0.0417 0.9763 -0.0157
1.0000 1.0000 -0.0000 0.0767 -0.1001 0.0591
-1.0000 -1.0000 0.0000 -0.0767 0.1001 -0.0591
-7.0000 7.0000 3.0000 0.7082 0.0028 -0.6422
0.0000 0.0000 -1.0000 -0.0379 -0.0355 -0.0407
-0.0000 -0.0000 1.0000 0.0379 0.0355 0.0407
1.0000 -1.0000 -2.0000 -0.1607 -0.0562 0.0277
6.0000 -5.0000 8.0000 -0.1258 0.3154 0.9562
-7.0000 -6.0000 10.0000 -0.0770 0.9983 -0.0314
1.0000 1.0000 -2.0000 0.0009 -0.1711 -0.0224
7.0000 -8.0000 -1.0000 -0.7133 0.1256 0.7487
-0.0000 7.0000 10.0000 0.9444 -0.0472 0.2322
1.0000 -5.0000 -1.0000 -0.4460 0.2091 0.1686
