#------------------------------------------------------------------------------
#$Date: 2015-09-06 20:11:19 +0300 (Sun, 06 Sep 2015) $
#$Revision: 154898 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/77/7117766.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_7117766
loop_
_publ_author_name
'Mejuto, Carmen'
'Guisado-Barrios, Gregorio'
'Gusev, Dmitry'
'Peris, Eduardo'
_publ_section_title
;
 First homoleptic MIC and heteroleptic NHC-MIC coordination cages from
 1,3,5-triphenylbenzene-bridged tris-MIC and tris-NHC ligands.
;
_journal_issue                   73
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13914
_journal_page_last               13917
_journal_paper_doi               10.1039/c5cc05114b
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C168 H162 Ag3 N18, 3(F6 P)'
_chemical_formula_sum            'C168 H162 Ag3 F18 N18 P3'
_chemical_formula_weight         3191.67
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical
'Air-sensitive, Heat-sensitive, Light-sensitive'
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-06-08
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-06-14 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   35.4661(16)
_cell_length_b                   35.4661(16)
_cell_length_c                   26.1940(17)
_cell_measurement_reflns_used    3987
_cell_measurement_temperature    150.00(14)
_cell_measurement_theta_max      64.9440
_cell_measurement_theta_min      4.1040
_cell_volume                     28534(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4051
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
  1 omega  -74.00   46.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.6057   77.0000  -90.0000 120

  2 omega    2.00  122.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       37.6057   77.0000  150.0000 120

  3 omega  100.00  178.00   1.0000  275.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8683   77.0000 -120.0000 78

  4 omega   95.00  178.00   1.0000  275.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8683   77.0000  -90.0000 83

  5 omega   66.00  178.00   1.0000  275.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8683   77.0000 -180.0000 112

  6 omega   95.00  178.00   1.0000  275.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8683   77.0000  -60.0000 83

  7 omega  -49.00   42.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.6057   37.0000  120.0000 91

  8 omega -117.00   -6.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.6057  -37.0000  -30.0000 111

  9 omega  100.00  125.00   1.0000  275.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8683  111.0000   90.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0332451000
_diffrn_orient_matrix_UB_12      0.0158859000
_diffrn_orient_matrix_UB_13      0.0440671000
_diffrn_orient_matrix_UB_21      -0.0230887000
_diffrn_orient_matrix_UB_22      -0.0461715000
_diffrn_orient_matrix_UB_23      0.0230116000
_diffrn_orient_matrix_UB_31      0.0296530000
_diffrn_orient_matrix_UB_32      -0.0114144000
_diffrn_orient_matrix_UB_33      -0.0315606000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1245
_diffrn_reflns_av_unetI/netI     0.0962
_diffrn_reflns_laue_measured_fraction_full 0.918
_diffrn_reflns_laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36807
_diffrn_reflns_point_group_measured_fraction_full 0.918
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         64.937
_diffrn_reflns_theta_min         3.336
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.228
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_F_000             9864
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_exptl_crystal_size_max          0.1117
_exptl_crystal_size_mid          0.1056
_exptl_crystal_size_min          0.0466
_platon_squeeze_details
;
;
_refine_diff_density_max         1.351
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         10546
_refine_ls_number_restraints     238
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0922
_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)+(0.1644P)²+33.6004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2561
_refine_ls_wR_factor_ref         0.2886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6439
_reflns_number_total             10546
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc05114b2.cif
_cod_data_source_block           str1725
_cod_database_code               7117766
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C168 H144 N18 Ag3 P F6'
_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 97.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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. Restrained distances
 P1-F4 \\sim P1-F6
 with sigma of 0.02
 P1-F5 \\sim P1-F3 \\sim P1-F2 \\sim P1-F1
 with sigma of 0.02
 F3-F2 \\sim F4-F1 \\sim F6-F5
 with sigma of 0.02
 P1-F2 \\sim P1-F1 \\sim P1-F3 \\sim P1-F5 \\sim P1-F6A \\sim P1-F4 \\sim P1-F6
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
F1 \\sim F2: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
F3 \\sim F5: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
F1 \\sim F2: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
5. Others
 Fixed Sof: F6(0.5) F6A(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C7'(H7'), C8(H8), C8'(H8'), C10(H10), C10'(H10'), C11(H11),
 C11'(H11'), C13(H13), C13'(H13'), C16(H16), C16'(H16'), C18(H18), C18'(H18'),
 C25(H25), C25'(H25'), C27(H27), C27'(H27')
6.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C20'(H20D,H20E,H20F), C21(H21A,H21B,H21C), C21'(H21D,
 H21E,H21F), C22(H22A,H22B,H22C), C22'(H22D,H22E,H22F), C29(H29A,H29B,H29C),
 C29'(H29D,H29E,H29F), C30(H30A,H30B,H30C), C30'(H30D,H30E,H30F), C31(H31A,H31B,
 H31C), C31'(H31D,H31E,H31F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
N1 N 0.5970(2) 0.5521(2) 0.7540(2) 0.0660(16) Uani 1 1 d . U . . .
N1' N 0.6883(2) 0.6030(2) 0.5620(2) 0.0674(15) Uani 1 1 d . U . . .
N2 N 0.5800(2) 0.5387(2) 0.8004(2) 0.0678(16) Uani 1 1 d . U . . .
N2' N 0.7049(2) 0.6034(2) 0.5161(2) 0.0733(17) Uani 1 1 d . U . . .
N3 N 0.5884(2) 0.50725(19) 0.8097(2) 0.0601(14) Uani 1 1 d . U . . .
N3' N 0.7037(2) 0.5651(2) 0.5151(2) 0.0630(14) Uani 1 1 d . U . . .
C4 C 0.6100(2) 0.5005(2) 0.7696(2) 0.0528(14) Uani 1 1 d . U . . .
C4' C 0.6875(2) 0.5420(2) 0.5585(2) 0.0555(15) Uani 1 1 d . U . . .
C5 C 0.6157(2) 0.5312(2) 0.7336(3) 0.0578(16) Uani 1 1 d . U . . .
C5' C 0.6770(2) 0.5662(3) 0.5900(2) 0.0579(16) Uani 1 1 d . U . . .
C6 C 0.6221(2) 0.4666(2) 0.7696(2) 0.0525(14) Uani 1 1 d . U . . .
C6' C 0.6839(3) 0.4994(2) 0.5680(3) 0.0599(16) Uani 1 1 d . U . . .
C7 C 0.5970(2) 0.4269(2) 0.7932(3) 0.0565(15) Uani 1 1 d . U . . .
H7 H 0.5721 0.4216 0.8110 0.068 Uiso 1 1 calc R . . . .
C7' C 0.6497(3) 0.4689(2) 0.5964(3) 0.0644(18) Uani 1 1 d . U . . .
H7' H 0.6284 0.4747 0.6082 0.077 Uiso 1 1 calc R . . . .
C8 C 0.6083(2) 0.3955(2) 0.7907(3) 0.0576(16) Uani 1 1 d . U . . .
H8 H 0.5910 0.3692 0.8073 0.069 Uiso 1 1 calc R . . . .
C8' C 0.6469(2) 0.4295(3) 0.6077(3) 0.0634(17) Uani 1 1 d . U . . .
H8' H 0.6240 0.4095 0.6279 0.076 Uiso 1 1 calc R . . . .
C9 C 0.6448(2) 0.4015(2) 0.7639(2) 0.0476(13) Uani 1 1 d . U . . .
C9' C 0.6775(2) 0.4187(2) 0.5895(3) 0.0624(16) Uani 1 1 d . U . . .
C10 C 0.6702(2) 0.4417(2) 0.7405(2) 0.0560(15) Uani 1 1 d . U . . .
H10 H 0.6951 0.4472 0.7228 0.067 Uiso 1 1 calc R . . . .
C10' C 0.7126(3) 0.4511(3) 0.5621(3) 0.0689(18) Uani 1 1 d . U . . .
H10' H 0.7343 0.4457 0.5509 0.083 Uiso 1 1 calc R . . . .
C11 C 0.6588(2) 0.4734(2) 0.7433(3) 0.0563(15) Uani 1 1 d . U . . .
H11 H 0.6761 0.5000 0.7272 0.068 Uiso 1 1 calc R . . . .
C11' C 0.7163(3) 0.4906(3) 0.5511(3) 0.0691(18) Uani 1 1 d . U . . .
H11' H 0.7399 0.5114 0.5325 0.083 Uiso 1 1 calc R . . . .
C12 C 0.6562(2) 0.3664(2) 0.7618(2) 0.0469(13) Uani 1 1 d . U . . .
C12' C 0.6720(3) 0.3756(2) 0.5963(3) 0.0644(17) Uani 1 1 d . U . . .
C13 C 0.6239(2) 0.3230(2) 0.7614(2) 0.0463(13) Uani 1 1 d . U . . .
H13 H 0.5949 0.3160 0.7607 0.056 Uiso 1 1 calc R . . . .
C13' C 0.7079(3) 0.3690(3) 0.5972(3) 0.0694(19) Uani 1 1 d . U . . .
H13' H 0.7358 0.3932 0.5985 0.083 Uiso 1 1 calc R . . . .
C14 C 0.5773(3) 0.4872(2) 0.8597(3) 0.0629(16) Uani 1 1 d . U . . .
C14' C 0.7176(3) 0.5528(3) 0.4689(3) 0.0750(19) Uani 1 1 d . U . . .
C15 C 0.5328(3) 0.4574(2) 0.8697(3) 0.0686(18) Uani 1 1 d . U . . .
C15' C 0.6855(4) 0.5185(4) 0.4392(3) 0.097(3) Uani 1 1 d . U . . .
C16 C 0.5245(3) 0.4398(3) 0.9191(3) 0.082(2) Uani 1 1 d . U . . .
H16 H 0.4960 0.4198 0.9280 0.098 Uiso 1 1 calc R . . . .
C16' C 0.7004(4) 0.5045(5) 0.3980(4) 0.115(4) Uani 1 1 d . U . . .
H16' H 0.6801 0.4823 0.3773 0.138 Uiso 1 1 calc R . . . .
C17 C 0.5567(4) 0.4508(3) 0.9553(3) 0.088(3) Uani 1 1 d . U . . .
C17' C 0.7438(5) 0.5222(6) 0.3869(5) 0.135(5) Uani 1 1 d . U . . .
C18 C 0.5990(4) 0.4799(4) 0.9423(3) 0.098(3) Uani 1 1 d . U . . .
H18 H 0.6208 0.4872 0.9665 0.117 Uiso 1 1 calc R . . . .
C18' C 0.7733(4) 0.5556(4) 0.4163(5) 0.105(3) Uani 1 1 d . U . . .
H18' H 0.8026 0.5684 0.4074 0.127 Uiso 1 1 calc R . . . .
C19 C 0.6105(3) 0.4992(3) 0.8939(3) 0.080(2) Uani 1 1 d . U . . .
C19' C 0.7622(3) 0.5719(4) 0.4595(4) 0.087(2) Uani 1 1 d . U . . .
C20 C 0.4985(3) 0.4441(3) 0.8327(4) 0.089(2) Uani 1 1 d . U . . .
H20A H 0.4939 0.4680 0.8253 0.133 Uiso 1 1 calc GR . . . .
H20B H 0.4722 0.4202 0.8461 0.133 Uiso 1 1 calc GR . . . .
H20C H 0.5065 0.4350 0.8019 0.133 Uiso 1 1 calc GR . . . .
C20' C 0.6390(4) 0.5001(5) 0.4497(4) 0.122(5) Uani 1 1 d . U . . .
H20D H 0.6306 0.4797 0.4773 0.183 Uiso 1 1 calc GR . . . .
H20E H 0.6226 0.4856 0.4198 0.183 Uiso 1 1 calc GR . . . .
H20F H 0.6334 0.5231 0.4589 0.183 Uiso 1 1 calc GR . . . .
C21 C 0.5467(5) 0.4308(4) 1.0084(4) 0.145(6) Uani 1 1 d . U . . .
H21A H 0.5434 0.4499 1.0316 0.218 Uiso 1 1 calc GR . . . .
H21B H 0.5701 0.4267 1.0196 0.218 Uiso 1 1 calc GR . . . .
H21C H 0.5202 0.4032 1.0074 0.218 Uiso 1 1 calc GR . . . .
C21' C 0.7572(7) 0.5042(7) 0.3408(7) 0.196(9) Uani 1 1 d . U . . .
H21D H 0.7810 0.5000 0.3504 0.294 Uiso 1 1 calc GR . . . .
H21E H 0.7660 0.5244 0.3130 0.294 Uiso 1 1 calc GR . . . .
H21F H 0.7329 0.4768 0.3304 0.294 Uiso 1 1 calc GR . . . .
C22 C 0.6565(3) 0.5301(4) 0.8803(4) 0.093(3) Uani 1 1 d . U . . .
H22A H 0.6665 0.5168 0.8560 0.139 Uiso 1 1 calc GR . . . .
H22B H 0.6742 0.5377 0.9105 0.139 Uiso 1 1 calc GR . . . .
H22C H 0.6585 0.5559 0.8657 0.139 Uiso 1 1 calc GR . . . .
C22' C 0.7940(3) 0.6064(3) 0.4923(5) 0.097(3) Uani 1 1 d . U . . .
H22D H 0.7903 0.6314 0.4901 0.146 Uiso 1 1 calc GR . . . .
H22E H 0.8229 0.6143 0.4815 0.146 Uiso 1 1 calc GR . . . .
H22F H 0.7898 0.5963 0.5270 0.146 Uiso 1 1 calc GR . . . .
C23 C 0.5918(3) 0.5865(3) 0.7309(3) 0.0756(19) Uani 1 1 d . U . . .
C23' C 0.6874(3) 0.6414(3) 0.5783(3) 0.081(2) Uani 1 1 d . U . . .
C24 C 0.5562(4) 0.5747(3) 0.7012(4) 0.089(2) Uani 1 1 d . U . . .
C24' C 0.7225(4) 0.6727(3) 0.6065(5) 0.104(3) Uani 1 1 d . U . . .
C25 C 0.5526(5) 0.6096(5) 0.6800(5) 0.115(3) Uani 1 1 d . U . . .
H25 H 0.5283 0.6034 0.6605 0.138 Uiso 1 1 calc R . . . .
C25' C 0.7195(5) 0.7090(4) 0.6203(6) 0.129(4) Uani 1 1 d . U . . .
H25' H 0.7412 0.7297 0.6411 0.155 Uiso 1 1 calc R . . . .
C26 C 0.5827(5) 0.6504(4) 0.6873(5) 0.112(3) Uani 1 1 d . U . . .
C26' C 0.6872(5) 0.7161(3) 0.6055(5) 0.108(3) Uani 1 1 d . U . . .
C27 C 0.6192(4) 0.6625(4) 0.7177(5) 0.104(3) Uani 1 1 d . U . . .
H27 H 0.6394 0.6917 0.7236 0.124 Uiso 1 1 calc R . . . .
C27' C 0.6549(4) 0.6862(4) 0.5769(4) 0.099(3) Uani 1 1 d . U . . .
H27' H 0.6332 0.6916 0.5658 0.119 Uiso 1 1 calc R . . . .
C28 C 0.6241(4) 0.6294(3) 0.7389(4) 0.088(2) Uani 1 1 d . U . . .
C28' C 0.6523(4) 0.6451(4) 0.5624(4) 0.088(2) Uani 1 1 d . U . . .
C29 C 0.5222(4) 0.5288(4) 0.6922(5) 0.114(3) Uani 1 1 d . U . . .
H29A H 0.5351 0.5135 0.6765 0.171 Uiso 1 1 calc GR . . . .
H29B H 0.5001 0.5279 0.6701 0.171 Uiso 1 1 calc GR . . . .
H29C H 0.5093 0.5152 0.7241 0.171 Uiso 1 1 calc GR . . . .
C29' C 0.7589(5) 0.6653(4) 0.6223(8) 0.167(7) Uani 1 1 d . U . . .
H29D H 0.7711 0.6594 0.5927 0.250 Uiso 1 1 calc GR . . . .
H29E H 0.7479 0.6408 0.6452 0.250 Uiso 1 1 calc GR . . . .
H29F H 0.7811 0.6907 0.6393 0.250 Uiso 1 1 calc GR . . . .
C30 C 0.5753(6) 0.6871(6) 0.6626(8) 0.186(9) Uani 1 1 d . U . . .
H30A H 0.5946 0.7146 0.6782 0.278 Uiso 1 1 calc GR . . . .
H30B H 0.5457 0.6801 0.6680 0.278 Uiso 1 1 calc GR . . . .
H30C H 0.5811 0.6888 0.6266 0.278 Uiso 1 1 calc GR . . . .
C30' C 0.6886(6) 0.7590(4) 0.6207(6) 0.144(5) Uani 1 1 d . U . . .
H30D H 0.7134 0.7832 0.6051 0.215 Uiso 1 1 calc GR . . . .
H30E H 0.6908 0.7623 0.6571 0.215 Uiso 1 1 calc GR . . . .
H30F H 0.6625 0.7583 0.6092 0.215 Uiso 1 1 calc GR . . . .
C31 C 0.6632(4) 0.6394(4) 0.7692(5) 0.108(3) Uani 1 1 d . U . . .
H31A H 0.6547 0.6279 0.8030 0.162 Uiso 1 1 calc GR . . . .
H31B H 0.6821 0.6704 0.7709 0.162 Uiso 1 1 calc GR . . . .
H31C H 0.6783 0.6264 0.7532 0.162 Uiso 1 1 calc GR . . . .
C31' C 0.6158(4) 0.6110(4) 0.5335(5) 0.115(4) Uani 1 1 d . U . . .
H31D H 0.6266 0.6046 0.5030 0.172 Uiso 1 1 calc GR . . . .
H31E H 0.5959 0.6208 0.5246 0.172 Uiso 1 1 calc GR . . . .
H31F H 0.6011 0.5852 0.5540 0.172 Uiso 1 1 calc GR . . . .
P1 P 0.56762(18) 0.69159(18) 0.4446(2) 0.1618(17) Uani 1 1 d D U . . .
F1 F 0.5238(5) 0.6485(4) 0.4574(7) 0.269(7) Uani 1 1 d D U . . .
F2 F 0.6130(5) 0.7322(5) 0.4338(11) 0.368(11) Uani 1 1 d D U . . .
F3 F 0.5835(5) 0.6598(5) 0.4268(8) 0.291(7) Uani 1 1 d D U . . .
F4 F 0.5574(8) 0.6871(6) 0.3868(5) 0.343(9) Uani 1 1 d D U . . .
F5 F 0.5450(4) 0.7183(4) 0.4548(6) 0.226(5) Uani 1 1 d D U . . .
F6 F 0.5742(18) 0.688(2) 0.5036(7) 0.388(14) Uani 0.5 1 d D U P A 2
F6A F 0.577(2) 0.6992(15) 0.5034(8) 0.371(13) Uani 0.5 1 d D U P A 1
Ag1 Ag 0.64673(2) 0.55000(2) 0.66172(2) 0.0605(2) Uani 1 1 d . U . . .
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'
P P 0.2955 0.4335 '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
_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
11 -5 15 0.0233 11.3221 -4.6822 14.9250 0.9597 0.2982 -0.0819
-13 -2 -13 0.0283 -12.9702 -2.3694 -12.5104 -1.0201 0.1210 0.0373
13 2 12 0.0216 12.9520 2.3034 11.5116 0.9745 -0.1405 -0.0055
12 11 1 0.0488 12.4095 10.7811 1.0716 0.6310 -0.7596 0.2111
1 17 -8 0.0484 1.1560 16.8749 -7.9113 -0.0421 -0.9879 0.0914
-1 -17 8 0.0484 -1.1560 -16.8749 7.9113 0.0421 0.9879 -0.0914
17 -13 -10 0.0484 17.0460 -13.2117 -9.8864 -0.0789 -0.0111 0.9683
-17 13 10 0.0484 -17.0460 13.2117 9.8864 0.0789 0.0111 -0.9683
-11 5 -15 0.0233 -11.3221 4.6822 -14.9250 -0.9597 -0.2982 0.0819
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
N2 N1 C23 117.1(6) .
C5 N1 N2 115.4(6) .
C5 N1 C23 127.4(6) .
N2' N1' C5' 114.4(6) .
N2' N1' C23' 118.2(6) .
C5' N1' C23' 127.3(6) .
N3 N2 N1 102.5(5) .
N1' N2' N3' 102.5(5) .
N2 N3 C4 112.7(5) .
N2 N3 C14 117.6(5) .
C4 N3 C14 129.6(6) .
N2' N3' C4' 112.7(6) .
N2' N3' C14' 118.7(6) .
C4' N3' C14' 128.6(7) .
N3 C4 C6 123.6(6) .
C5 C4 N3 104.9(6) .
C5 C4 C6 131.5(6) .
N3' C4' C5' 107.0(6) .
N3' C4' C6' 123.8(6) .
C5' C4' C6' 129.2(6) .
N1 C5 C4 104.4(6) .
N1 C5 Ag1 120.6(5) .
C4 C5 Ag1 134.9(5) .
N1' C5' C4' 103.5(6) .
N1' C5' Ag1 127.5(5) .
C4' C5' Ag1 128.9(5) .
C7 C6 C4 122.1(6) .
C7 C6 C11 118.3(6) .
C11 C6 C4 119.5(6) .
C7' C6' C4' 119.2(7) .
C7' C6' C11' 119.8(7) .
C11' C6' C4' 120.9(7) .
C6 C7 H7 119.7 .
C8 C7 C6 120.6(6) .
C8 C7 H7 119.7 .
C6' C7' H7' 120.0 .
C6' C7' C8' 120.1(7) .
C8' C7' H7' 120.0 .
C7 C8 H8 119.0 .
C7 C8 C9 122.1(6) .
C9 C8 H8 119.0 .
C7' C8' H8' 119.1 .
C7' C8' C9' 121.9(7) .
C9' C8' H8' 119.1 .
C8 C9 C12 120.7(6) .
C10 C9 C8 117.0(6) .
C10 C9 C12 122.4(6) .
C8' C9' C12' 122.1(7) .
C10' C9' C8' 116.4(7) .
C10' C9' C12' 121.5(7) .
C9 C10 H10 119.6 .
C11 C10 C9 120.8(6) .
C11 C10 H10 119.6 .
C9' C10' H10' 118.7 .
C11' C10' C9' 122.5(7) .
C11' C10' H10' 118.7 .
C6 C11 H11 119.3 .
C10 C11 C6 121.3(6) .
C10 C11 H11 119.3 .
C6' C11' H11' 120.4 .
C10' C11' C6' 119.3(7) .
C10' C11' H11' 120.4 .
C13 C12 C9 121.1(6) 3_665
C13 C12 C9 120.8(6) .
C13 C12 C13 118.0(6) 3_665
C13' C12' C9' 121.0(7) 2_655
C13' C12' C9' 121.5(7) .
C13' C12' C13' 117.2(8) 2_655
C12 C13 C12 121.9(6) 2_655
C12 C13 H13 119.0 2_655
C12 C13 H13 119.0 .
C12' C13' C12' 122.8(8) 3_665
C12' C13' H13' 118.6 .
C12' C13' H13' 118.6 3_665
C15 C14 N3 117.4(7) .
C19 C14 N3 117.4(7) .
C19 C14 C15 125.2(7) .
C15' C14' N3' 117.7(7) .
C19' C14' N3' 118.3(9) .
C19' C14' C15' 123.6(9) .
C14 C15 C20 124.4(7) .
C16 C15 C14 114.1(8) .
C16 C15 C20 121.4(8) .
C14' C15' C20' 121.7(9) .
C16' C15' C14' 116.3(10) .
C16' C15' C20' 121.9(11) .
C15 C16 H16 118.4 .
C17 C16 C15 123.3(9) .
C17 C16 H16 118.4 .
C15' C16' H16' 118.7 .
C17' C16' C15' 122.5(13) .
C17' C16' H16' 118.7 .
C16 C17 C21 122.0(10) .
C18 C17 C16 118.6(8) .
C18 C17 C21 119.4(11) .
C16' C17' C21' 118.8(15) .
C18' C17' C16' 118.7(11) .
C18' C17' C21' 122.5(14) .
C17 C18 H18 118.8 .
C17 C18 C19 122.3(10) .
C19 C18 H18 118.8 .
C17' C18' H18' 118.1 .
C17' C18' C19' 123.8(10) .
C19' C18' H18' 118.1 .
C14 C19 C18 116.4(9) .
C14 C19 C22 122.1(8) .
C18 C19 C22 121.5(9) .
C14' C19' C18' 115.0(11) .
C14' C19' C22' 121.1(9) .
C18' C19' C22' 123.9(10) .
C15 C20 H20A 109.5 .
C15 C20 H20B 109.5 .
C15 C20 H20C 109.5 .
H20A C20 H20B 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C15' C20' H20D 109.5 .
C15' C20' H20E 109.5 .
C15' C20' H20F 109.5 .
H20D C20' H20E 109.5 .
H20D C20' H20F 109.5 .
H20E C20' H20F 109.5 .
C17 C21 H21A 109.5 .
C17 C21 H21B 109.5 .
C17 C21 H21C 109.5 .
H21A C21 H21B 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C17' C21' H21D 109.5 .
C17' C21' H21E 109.5 .
C17' C21' H21F 109.5 .
H21D C21' H21E 109.5 .
H21D C21' H21F 109.5 .
H21E C21' H21F 109.5 .
C19 C22 H22A 109.5 .
C19 C22 H22B 109.5 .
C19 C22 H22C 109.5 .
H22A C22 H22B 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C19' C22' H22D 109.5 .
C19' C22' H22E 109.5 .
C19' C22' H22F 109.5 .
H22D C22' H22E 109.5 .
H22D C22' H22F 109.5 .
H22E C22' H22F 109.5 .
C24 C23 N1 118.0(8) .
C24 C23 C28 123.6(8) .
C28 C23 N1 118.4(9) .
C24' C23' N1' 118.4(9) .
C28' C23' N1' 116.5(9) .
C28' C23' C24' 125.0(10) .
C23 C24 C25 115.6(11) .
C23 C24 C29 123.2(9) .
C25 C24 C29 121.2(11) .
C23' C24' C29' 120.7(10) .
C25' C24' C23' 115.0(11) .
C25' C24' C29' 124.3(12) .
C24 C25 H25 119.1 .
C26 C25 C24 121.8(13) .
C26 C25 H25 119.1 .
C24' C25' H25' 117.8 .
C26' C25' C24' 124.4(14) .
C26' C25' H25' 117.8 .
C25 C26 C27 122.7(10) .
C25 C26 C30 117.9(15) .
C27 C26 C30 119.3(14) .
C25' C26' C30' 119.8(14) .
C27' C26' C25' 118.9(12) .
C27' C26' C30' 121.3(13) .
C26 C27 H27 121.3 .
C28 C27 C26 117.3(11) .
C28 C27 H27 121.3 .
C26' C27' H27' 118.7 .
C26' C27' C28' 122.6(11) .
C28' C27' H27' 118.7 .
C23 C28 C31 120.2(9) .
C27 C28 C23 118.9(11) .
C27 C28 C31 120.8(10) .
C23' C28' C27' 113.9(10) .
C23' C28' C31' 123.0(10) .
C31' C28' C27' 123.1(10) .
C24 C29 H29A 109.5 .
C24 C29 H29B 109.5 .
C24 C29 H29C 109.5 .
H29A C29 H29B 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C24' C29' H29D 109.5 .
C24' C29' H29E 109.5 .
C24' C29' H29F 109.5 .
H29D C29' H29E 109.5 .
H29D C29' H29F 109.5 .
H29E C29' H29F 109.5 .
C26 C30 H30A 109.5 .
C26 C30 H30B 109.5 .
C26 C30 H30C 109.5 .
H30A C30 H30B 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C26' C30' H30D 109.5 .
C26' C30' H30E 109.5 .
C26' C30' H30F 109.5 .
H30D C30' H30E 109.5 .
H30D C30' H30F 109.5 .
H30E C30' H30F 109.5 .
C28 C31 H31A 109.5 .
C28 C31 H31B 109.5 .
C28 C31 H31C 109.5 .
H31A C31 H31B 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C28' C31' H31D 109.5 .
C28' C31' H31E 109.5 .
C28' C31' H31F 109.5 .
H31D C31' H31E 109.5 .
H31D C31' H31F 109.5 .
H31E C31' H31F 109.5 .
F2 P1 F1 175.1(13) .
F2 P1 F3 92.0(8) .
F2 P1 F6 97(3) .
F2 P1 F6A 90(3) .
F3 P1 F1 84.3(8) .
F3 P1 F6 96.5(15) .
F3 P1 F6A 107.5(19) .
F4 P1 F1 92.4(9) .
F4 P1 F2 89.9(14) .
F4 P1 F3 77.5(11) .
F4 P1 F6 171(2) .
F4 P1 F6A 175.0(18) .
F5 P1 F1 89.6(9) .
F5 P1 F2 94.5(10) .
F5 P1 F3 169.1(10) .
F5 P1 F4 93.8(11) .
F5 P1 F6 91.3(11) .
F5 P1 F6A 81(2) .
F6 P1 F1 80(2) .
F6A P1 F1 89(3) .
C5' Ag1 C5 177.9(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 N2 1.335(8) .
N1 C5 1.329(9) .
N1 C23 1.452(9) .
N1' N2' 1.334(9) .
N1' C5' 1.368(9) .
N1' C23' 1.445(11) .
N2 N3 1.313(8) .
N2' N3' 1.340(10) .
N3 C4 1.389(9) .
N3 C14 1.449(9) .
N3' C4' 1.352(9) .
N3' C14' 1.454(10) .
C4 C5 1.376(10) .
C4 C6 1.466(9) .
C4' C5' 1.370(10) .
C4' C6' 1.474(10) .
C5 Ag1 2.113(7) .
C5' Ag1 2.097(7) .
C6 C7 1.379(10) .
C6 C11 1.381(10) .
C6' C7' 1.372(11) .
C6' C11' 1.402(11) .
C7 H7 0.9300 .
C7 C8 1.362(10) .
C7' H7' 0.9300 .
C7' C8' 1.382(11) .
C8 H8 0.9300 .
C8 C9 1.394(9) .
C8' H8' 0.9300 .
C8' C9' 1.401(11) .
C9 C10 1.390(9) .
C9 C12 1.489(9) .
C9' C10' 1.398(11) .
C9' C12' 1.454(11) .
C10 H10 0.9300 .
C10 C11 1.375(10) .
C10' H10' 0.9300 .
C10' C11' 1.371(11) .
C11 H11 0.9300 .
C11' H11' 0.9300 .
C12 C13 1.384(9) .
C12 C13 1.382(9) 3_665
C12' C13' 1.385(11) 2_655
C12' C13' 1.406(11) .
C13 C12 1.382(9) 2_655
C13 H13 0.9300 .
C13' C12' 1.385(11) 3_665
C13' H13' 0.9300 .
C14 C15 1.417(11) .
C14 C19 1.367(13) .
C14' C15' 1.413(15) .
C14' C19' 1.395(13) .
C15 C16 1.404(12) .
C15 C20 1.438(13) .
C15' C16' 1.398(14) .
C15' C20' 1.462(15) .
C16 H16 0.9300 .
C16 C17 1.381(15) .
C16' H16' 0.9300 .
C16' C17' 1.371(18) .
C17 C18 1.374(15) .
C17 C21 1.519(13) .
C17' C18' 1.361(19) .
C17' C21' 1.550(18) .
C18 H18 0.9300 .
C18 C19 1.401(12) .
C18' H18' 0.9300 .
C18' C19' 1.415(15) .
C19 C22 1.483(13) .
C19' C22' 1.459(15) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C20' H20D 0.9600 .
C20' H20E 0.9600 .
C20' H20F 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C21' H21D 0.9600 .
C21' H21E 0.9600 .
C21' H21F 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C22' H22D 0.9600 .
C22' H22E 0.9600 .
C22' H22F 0.9600 .
C23 C24 1.360(14) .
C23 C28 1.391(14) .
C23' C24' 1.395(15) .
C23' C28' 1.380(14) .
C24 C25 1.417(14) .
C24 C29 1.483(16) .
C24' C25' 1.392(17) .
C24' C29' 1.500(18) .
C25 H25 0.9300 .
C25 C26 1.315(19) .
C25' H25' 0.9300 .
C25' C26' 1.347(19) .
C26 C27 1.392(18) .
C26 C30 1.588(15) .
C26' C27' 1.336(17) .
C26' C30' 1.550(17) .
C27 H27 0.9300 .
C27 C28 1.386(14) .
C27' H27' 0.9300 .
C27' C28' 1.464(15) .
C28 C31 1.479(16) .
C28' C31' 1.464(16) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C29' H29D 0.9600 .
C29' H29E 0.9600 .
C29' H29F 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C30' H30D 0.9600 .
C30' H30E 0.9600 .
C30' H30F 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C31' H31D 0.9600 .
C31' H31E 0.9600 .
C31' H31F 0.9600 .
P1 F1 1.578(11) .
P1 F2 1.559(12) .
P1 F3 1.562(10) .
P1 F4 1.546(11) .
P1 F5 1.540(10) .
P1 F6 1.578(14) .
P1 F6A 1.569(14) .
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_4
N1 N2 N3 C4 -0.6(8) . .
N1 N2 N3 C14 175.1(7) . .
N1 C23 C24 C25 179.4(8) . .
N1 C23 C24 C29 1.1(14) . .
N1 C23 C28 C27 -179.0(8) . .
N1 C23 C28 C31 1.8(12) . .
N1' N2' N3' C4' -0.6(8) . .
N1' N2' N3' C14' 177.2(7) . .
N1' C23' C24' C25' 179.3(10) . .
N1' C23' C24' C29' -3.9(17) . .
N1' C23' C28' C27' -175.7(8) . .
N1' C23' C28' C31' 4.3(14) . .
N2 N1 C5 C4 1.1(9) . .
N2 N1 C5 Ag1 -177.3(5) . .
N2 N1 C23 C24 -91.0(9) . .
N2 N1 C23 C28 91.0(9) . .
N2 N3 C4 C5 1.3(9) . .
N2 N3 C4 C6 -178.3(7) . .
N2 N3 C14 C15 76.2(9) . .
N2 N3 C14 C19 -102.5(9) . .
N2' N1' C5' C4' 0.1(9) . .
N2' N1' C5' Ag1 -176.2(5) . .
N2' N1' C23' C24' -92.2(10) . .
N2' N1' C23' C28' 84.7(10) . .
N2' N3' C4' C5' 0.7(8) . .
N2' N3' C4' C6' -178.0(7) . .
N2' N3' C14' C15' -109.8(10) . .
N2' N3' C14' C19' 77.2(10) . .
N3 C4 C5 N1 -1.3(8) . .
N3 C4 C5 Ag1 176.7(6) . .
N3 C4 C6 C7 33.4(11) . .
N3 C4 C6 C11 -149.6(7) . .
N3 C14 C15 C16 -179.1(7) . .
N3 C14 C15 C20 3.7(12) . .
N3 C14 C19 C18 178.9(8) . .
N3 C14 C19 C22 -2.2(13) . .
N3' C4' C5' N1' -0.4(8) . .
N3' C4' C5' Ag1 175.8(5) . .
N3' C4' C6' C7' -146.3(7) . .
N3' C4' C6' C11' 37.7(11) . .
N3' C14' C15' C16' -173.8(9) . .
N3' C14' C15' C20' 8.9(15) . .
N3' C14' C19' C18' 174.8(8) . .
N3' C14' C19' C22' -5.7(13) . .
C4 N3 C14 C15 -108.9(9) . .
C4 N3 C14 C19 72.3(11) . .
C4 C6 C7 C8 177.3(7) . .
C4 C6 C11 C10 -177.1(6) . .
C4' N3' C14' C15' 67.7(11) . .
C4' N3' C14' C19' -105.4(10) . .
C4' C6' C7' C8' -177.0(7) . .
C4' C6' C11' C10' 177.8(7) . .
C5 N1 N2 N3 -0.3(9) . .
C5 N1 C23 C24 86.8(11) . .
C5 N1 C23 C28 -91.3(10) . .
C5 C4 C6 C7 -146.1(8) . .
C5 C4 C6 C11 30.9(12) . .
C5' N1' N2' N3' 0.3(9) . .
C5' N1' C23' C24' 82.4(12) . .
C5' N1' C23' C28' -100.7(10) . .
C5' C4' C6' C7' 35.4(11) . .
C5' C4' C6' C11' -140.7(8) . .
C6 C4 C5 N1 178.2(8) . .
C6 C4 C5 Ag1 -3.7(14) . .
C6 C7 C8 C9 -1.0(11) . .
C6' C4' C5' N1' 178.1(7) . .
C6' C4' C5' Ag1 -5.7(11) . .
C6' C7' C8' C9' -2.1(12) . .
C7 C6 C11 C10 0.1(11) . .
C7 C8 C9 C10 1.4(10) . .
C7 C8 C9 C12 -179.9(6) . .
C7' C6' C11' C10' 1.7(12) . .
C7' C8' C9' C10' 4.1(11) . .
C7' C8' C9' C12' -172.9(7) . .
C8 C9 C10 C11 -1.1(10) . .
C8 C9 C12 C13 -145.0(6) . 3_665
C8 C9 C12 C13 33.7(9) . .
C8' C9' C10' C11' -3.3(12) . .
C8' C9' C12' C13' -154.3(8) . .
C8' C9' C12' C13' 31.9(12) . 2_655
C9 C10 C11 C6 0.4(11) . .
C9 C12 C13 C12 -177.0(4) . 2_655
C9' C10' C11' C6' 0.5(13) . .
C9' C12' C13' C12' -170.5(5) . 3_665
C10 C9 C12 C13 33.7(9) . 3_665
C10 C9 C12 C13 -147.7(6) . .
C10' C9' C12' C13' 28.9(12) . .
C10' C9' C12' C13' -144.9(8) . 2_655
C11 C6 C7 C8 0.2(11) . .
C11' C6' C7' C8' -0.9(11) . .
C12 C9 C10 C11 -179.8(6) . .
C12' C9' C10' C11' 173.7(8) . .
C13 C12 C13 C12 1.7(12) 3_665 2_655
C13' C12' C13' C12' 3.5(16) 2_655 3_665
C14 N3 C4 C5 -173.8(8) . .
C14 N3 C4 C6 6.6(12) . .
C14 C15 C16 C17 0.7(12) . .
C14' N3' C4' C5' -176.9(7) . .
C14' N3' C4' C6' 4.4(12) . .
C14' C15' C16' C17' 1(2) . .
C15 C14 C19 C18 0.3(14) . .
C15 C14 C19 C22 179.1(9) . .
C15 C16 C17 C18 -0.7(15) . .
C15 C16 C17 C21 -179.4(10) . .
C15' C14' C19' C18' 2.2(14) . .
C15' C14' C19' C22' -178.4(9) . .
C15' C16' C17' C18' -2(2) . .
C15' C16' C17' C21' 179.3(15) . .
C16 C17 C18 C19 0.5(17) . .
C16' C17' C18' C19' 3(2) . .
C17 C18 C19 C14 -0.3(16) . .
C17 C18 C19 C22 -179.2(10) . .
C17' C18' C19' C14' -3.3(18) . .
C17' C18' C19' C22' 177.3(13) . .
C19 C14 C15 C16 -0.5(12) . .
C19 C14 C15 C20 -177.7(9) . .
C19' C14' C15' C16' -1.1(16) . .
C19' C14' C15' C20' -178.4(11) . .
C20 C15 C16 C17 178.0(9) . .
C20' C15' C16' C17' 178.2(14) . .
C21 C17 C18 C19 179.2(11) . .
C21' C17' C18' C19' -178.0(14) . .
C23 N1 N2 N3 177.7(7) . .
C23 N1 C5 C4 -176.7(8) . .
C23 N1 C5 Ag1 4.9(12) . .
C23 C24 C25 C26 2.4(17) . .
C23' N1' N2' N3' 175.6(7) . .
C23' N1' C5' C4' -174.7(8) . .
C23' N1' C5' Ag1 9.0(12) . .
C23' C24' C25' C26' -4(2) . .
C24 C23 C28 C27 3.1(14) . .
C24 C23 C28 C31 -176.1(9) . .
C24 C25 C26 C27 -2.7(19) . .
C24 C25 C26 C30 -179.2(11) . .
C24' C23' C28' C27' 1.0(14) . .
C24' C23' C28' C31' -179.0(11) . .
C24' C25' C26' C27' 2(2) . .
C24' C25' C26' C30' -176.5(13) . .
C25 C26 C27 C28 2.9(17) . .
C25' C26' C27' C28' 2.2(18) . .
C26 C27 C28 C23 -3.0(14) . .
C26 C27 C28 C31 176.2(10) . .
C26' C27' C28' C23' -3.6(15) . .
C26' C27' C28' C31' 176.4(11) . .
C28 C23 C24 C25 -2.6(14) . .
C28 C23 C24 C29 179.1(10) . .
C28' C23' C24' C25' 2.6(17) . .
C28' C23' C24' C29' 179.4(13) . .
C29 C24 C25 C26 -179.3(12) . .
C29' C24' C25' C26' 179.0(15) . .
C30 C26 C27 C28 179.4(10) . .
C30' C26' C27' C28' -179.3(10) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.052 -0.026 -0.001 7047 1858 ' '
2 -0.013 0.478 0.053 20 3 ' '
3 0.013 0.523 0.943 18 2 ' '
4 0.145 0.824 0.281 19 2 ' '
5 0.157 0.346 0.386 20 2 ' '
6 0.176 0.320 0.276 18 2 ' '
7 0.190 0.843 0.391 18 3 ' '
8 0.321 0.145 0.719 20 3 ' '
9 0.347 0.190 0.609 18 2 ' '
10 0.478 0.491 0.947 19 2 ' '
11 0.491 0.012 0.053 20 2 ' '
12 0.510 0.986 0.943 18 2 ' '
13 0.523 0.510 0.057 19 2 ' '
14 0.654 0.812 0.386 20 3 ' '
15 0.680 0.857 0.276 18 2 ' '
16 0.812 0.158 0.614 19 2 ' '
17 0.824 0.679 0.720 20 2 ' '
18 0.843 0.653 0.609 18 2 ' '
19 0.857 0.176 0.724 19 2 ' '
