#------------------------------------------------------------------------------
#$Date: 2015-11-05 02:34:44 +0200 (Thu, 05 Nov 2015) $
#$Revision: 170010 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/47/4124738.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_4124738
loop_
_publ_author_name
'Gidron, Ori'
'Jirásek, Michael'
'Trapp, Nils'
'Ebert, Marc-Olivier'
'Zhang, Xiangyang'
'Diederich, François'
_publ_section_title
;
 Homochiral [2]Catenane and Bis[2]catenane from Alleno-Acetylenic
 Helicates - A Highly Selective Narcissistic Self-Sorting Process.
;
_journal_issue                   39
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12502
_journal_page_last               12505
_journal_paper_doi               10.1021/jacs.5b08649
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C78 H64 Ag2 N8, 2(F6 P)'
_chemical_formula_sum            'C78 H64 Ag2 F12 N8 P2'
_chemical_formula_weight         1619.05
_chemical_name_common            ('delta'4)-(P4)-5
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d'
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-05-21
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-08-10 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   16.7904(4)
_cell_length_b                   28.5177(7)
_cell_length_c                   74.7861(17)
_cell_measurement_reflns_used    5718
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      50.81
_cell_measurement_theta_min      6.11
_cell_volume                     35809.3(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.674
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'kappa-stage diffractometer'
_diffrn_measurement_device_type  'Bruker Apex2 Duo (Cu)'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'double mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_laue_measured_fraction_full 0.674
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -78
_diffrn_reflns_number            48928
_diffrn_reflns_point_group_measured_fraction_full 0.674
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         54.246
_diffrn_reflns_theta_min         6.113
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.404
_exptl_absorpt_correction_T_max  0.7507
_exptl_absorpt_correction_T_min  0.6255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0619 before and 0.0497 after correction.
The Ratio of minimum to maximum transmission is 0.8332.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       block
_exptl_crystal_F_000             13120
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.652
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.378
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         5468
_refine_ls_number_restraints     1101
_refine_ls_restrained_S_all      1.300
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.1032
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3156
_refine_ls_wR_factor_ref         0.3451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3740
_reflns_number_total             5468
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b08649_si_002.cif
_cod_data_source_block           cu_d220315_4_1_0m
_cod_original_cell_volume        35809.4(15)
_cod_database_code               4124738
_shelxl_version_number           2014/6
_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.
;
_shelx_estimated_absorpt_t_max   0.917
_shelx_estimated_absorpt_t_min   0.748
_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
 F1-F2 \\sim F1-F3 \\sim F1-F5 \\sim F1-F6 \\sim F4-F6 \\sim F4-F2 \\sim F4-F3
\\sim F4-F5 \\sim F2-F5 \\sim F3-F6
 \\sim F3-F5 \\sim F2-F6
 with sigma of 0.02
 P1-F3 \\sim P1-F2 \\sim P1-F1 \\sim P1-F4 \\sim P1-F5 \\sim P1-F6
 with sigma of 0.02
 F11-F12 \\sim F11-F13 \\sim F11-F14 \\sim F11-F15 \\sim F16-F12 \\sim F16-F13
\\sim F16-F14 \\sim F16-F15
 \\sim F12-F15 \\sim F13-F14 \\sim F11A-F12A \\sim F11A-F13A \\sim F11A-F14A
\\sim F11A-F15A \\sim F16A-
 F12A \\sim F16A-F13A \\sim F16A-F14A \\sim F16A-F15A \\sim F12A-F15A \\sim
F13A-F14A
 with sigma of 0.02
 P2-F13 \\sim P2-F12 \\sim P2-F11 \\sim P2-F14 \\sim P2-F15 \\sim P2-F16 \\sim
P2A-F13A \\sim P2A-F12A ~
 P2A-F11A \\sim P2A-F14A \\sim P2A-F15A \\sim P2A-F16A
 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. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: P1(0.5) F2(0.5) F3(0.5) F1(0.5) F5(0.5) P2(0.25) F14(0.25)
 F11(0.25) F13(0.25) F12(0.25) F16(0.25) F15(0.25) F14A(0.25) F11A(0.25)
 F13A(0.25) F12A(0.25) F16A(0.25) F15A(0.25) F6(0.5) F4(0.5) P2A(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C13(H13), C25(H25),
 C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C36(H36)
6.b Idealised Me refined as rotating group:
 C3AA(H3AA,H3AB,H3AC), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C38(H38A,H38B,H38C)
;
_olex2_date_sample_data_collection 2015-05-18
_olex2_date_sample_submission    2015-05-14
_olex2_submission_original_sample_id d220315_4_1
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'-x+1/4, -y+1/4, z'
'x, y+1/2, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'-x+1/4, -y+3/4, z+1/2'
'x+1/2, y, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x+3/4, -y+3/4, z'
'-x, -y, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'x-1/4, y-1/4, -z'
'-x, -y+1/2, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'x-1/4, y+1/4, -z+1/2'
'-x+1/2, -y, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
'x+1/4, y+1/4, -z'
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 0.3750 0.3750 0.49681(2) 0.0660(6) Uani 0 0 d S TU P . .
Ag2 Ag 0.3750 0.3750 0.31504(2) 0.0624(5) Uani 0 0 d S TU P . .
C3AA C 0.0180(8) 0.4423(5) 0.42917(16) 0.083(3) Uani 0 0 d . U . . .
H3AA H -0.0203 0.4200 0.4241 0.124 Uiso 0 0 calc GR . . . .
H3AB H -0.0108 0.4681 0.4349 0.124 Uiso 0 0 calc GR . . . .
H3AC H 0.0511 0.4263 0.4381 0.124 Uiso 0 0 calc GR . . . .
C2 C 0.0497(7) 0.2563(4) 0.40144(16) 0.068(3) Uani 0 0 d . U . . .
H2A H 0.0075 0.2357 0.3969 0.102 Uiso 0 0 calc GR . . . .
H2B H 0.0766 0.2411 0.4115 0.102 Uiso 0 0 calc GR . . . .
H2C H 0.0882 0.2624 0.3919 0.102 Uiso 0 0 calc GR . . . .
C3 C -0.0299(6) 0.3254(4) 0.39227(14) 0.062(3) Uani 0 0 d . U . . .
H3A H 0.0071 0.3305 0.3823 0.092 Uiso 0 0 calc GR . . . .
H3B H -0.0514 0.3556 0.3963 0.092 Uiso 0 0 calc GR . . . .
H3C H -0.0737 0.3052 0.3883 0.092 Uiso 0 0 calc GR . . . .
C1 C 0.4564(7) 0.2938(5) 0.52046(15) 0.073(3) Uani 0 0 d . U . . .
H1 H 0.4790 0.3192 0.5269 0.088 Uiso 0 0 calc R . . . .
N2 N 0.3301(5) 0.3027(3) 0.30747(12) 0.061(2) Uani 0 0 d . U . . .
N0AA N 0.3006(5) 0.3193(3) 0.47961(10) 0.0569(19) Uani 0 0 d . U . . .
C1AA C 0.3184(6) 0.2741(4) 0.48367(12) 0.054(2) Uani 0 0 d . U . . .
C2AA C 0.2870(6) 0.2360(4) 0.47434(14) 0.058(2) Uani 0 0 d . U . . .
C4 C 0.3071(7) 0.1876(5) 0.47897(15) 0.069(3) Uani 0 0 d . U . . .
H4 H 0.2854 0.1620 0.4725 0.083 Uiso 0 0 calc R . . . .
C5 C 0.3584(7) 0.1803(5) 0.49295(16) 0.069(3) Uani 0 0 d . U . . .
H5 H 0.3714 0.1490 0.4961 0.083 Uiso 0 0 calc R . . . .
C6 C 0.3936(6) 0.2185(5) 0.50315(15) 0.063(2) Uani 0 0 d . U . . .
C7 C 0.4457(7) 0.2108(5) 0.51676(15) 0.074(3) Uani 0 0 d . U . . .
H7 H 0.4596 0.1797 0.5201 0.089 Uiso 0 0 calc R . . . .
C8 C 0.4769(7) 0.2473(5) 0.52535(17) 0.080(3) Uani 0 0 d . U . . .
H8 H 0.5134 0.2422 0.5349 0.096 Uiso 0 0 calc R . . . .
N9 N 0.4062(5) 0.3029(4) 0.50707(11) 0.062(2) Uani 0 0 d . U . . .
C10 C 0.3739(6) 0.2645(5) 0.49861(14) 0.060(2) Uani 0 0 d . U . . .
C11 C 0.2367(6) 0.2445(4) 0.45976(14) 0.059(2) Uani 0 0 d . U . . .
H11 H 0.2148 0.2194 0.4530 0.071 Uiso 0 0 calc R . . . .
C12 C 0.2199(6) 0.2909(4) 0.45550(13) 0.056(2) Uani 0 0 d . U . . .
C13 C 0.2525(6) 0.3273(4) 0.46640(12) 0.054(2) Uani 0 0 d . U . . .
H13 H 0.2381 0.3588 0.4639 0.064 Uiso 0 0 calc R . . . .
C14 C 0.1707(6) 0.3046(4) 0.44060(14) 0.060(3) Uani 0 0 d . U . . .
C15 C 0.1303(5) 0.3187(4) 0.42837(14) 0.053(3) Uani 0 0 d . U . . .
C16 C 0.0817(6) 0.3347(4) 0.41413(13) 0.054(2) Uani 0 0 d . U . . .
C17 C 0.0946(6) 0.3765(4) 0.40823(14) 0.055(2) Uani 0 0 d . U . . .
C18 C 0.1085(6) 0.4203(4) 0.40383(14) 0.055(2) Uani 0 0 d . U . . .
C19 C 0.0698(6) 0.4612(4) 0.41458(15) 0.065(2) Uani 0 0 d . U . . .
C20 C 0.0182(7) 0.4910(4) 0.40088(17) 0.078(3) Uani 0 0 d . U . . .
H20A H -0.0226 0.4709 0.3955 0.117 Uiso 0 0 calc GR . . . .
H20B H 0.0529 0.5035 0.3915 0.117 Uiso 0 0 calc GR . . . .
H20C H -0.0075 0.5170 0.4072 0.117 Uiso 0 0 calc GR . . . .
C21 C 0.1368(7) 0.4918(5) 0.42202(19) 0.083(4) Uani 0 0 d . U . . .
H21A H 0.1138 0.5182 0.4286 0.125 Uiso 0 0 calc GR . . . .
H21B H 0.1692 0.5038 0.4121 0.125 Uiso 0 0 calc GR . . . .
H21C H 0.1702 0.4732 0.4301 0.125 Uiso 0 0 calc GR . . . .
C22 C 0.1638(6) 0.4328(4) 0.38981(14) 0.050(2) Uani 0 0 d . U . . .
C23 C 0.2086(6) 0.4427(4) 0.37825(15) 0.052(2) Uani 0 0 d . U . . .
C24 C 0.2607(6) 0.4549(4) 0.36350(15) 0.055(2) Uani 0 0 d . U . . .
C25 C 0.2864(5) 0.4199(4) 0.35155(14) 0.050(2) Uani 0 0 d . U . . .
H25 H 0.2711 0.3884 0.3538 0.060 Uiso 0 0 calc R . . . .
N26 N 0.3310(5) 0.4286(3) 0.33723(11) 0.0497(18) Uani 0 0 d . U . . .
C27 C 0.2873(6) 0.2923(5) 0.29280(16) 0.075(3) Uani 0 0 d . U . . .
H27 H 0.2731 0.3167 0.2848 0.090 Uiso 0 0 calc R . . . .
C28 C 0.2624(7) 0.2450(6) 0.2889(2) 0.086(4) Uani 0 0 d . U . . .
H28 H 0.2315 0.2388 0.2785 0.103 Uiso 0 0 calc R . . . .
C29 C 0.4672(7) 0.5400(6) 0.2999(2) 0.086(4) Uani 0 0 d . U . . .
H29 H 0.4843 0.5711 0.2974 0.103 Uiso 0 0 calc R . . . .
C30 C 0.4215(7) 0.5311(5) 0.31486(19) 0.080(3) Uani 0 0 d . U . . .
C31 C 0.4020(11) 0.5671(6) 0.3267(3) 0.116(5) Uani 0 0 d . U . . .
H31 H 0.4198 0.5983 0.3246 0.140 Uiso 0 0 calc R . . . .
C32 C 0.3565(11) 0.5565(5) 0.3413(3) 0.122(6) Uani 0 0 d . U . . .
H32 H 0.3413 0.5815 0.3490 0.146 Uiso 0 0 calc R . . . .
C33 C 0.3307(8) 0.5108(4) 0.34580(19) 0.077(3) Uani 0 0 d . U . . .
C34 C 0.3524(6) 0.4738(4) 0.33424(16) 0.057(2) Uani 0 0 d . U . . .
C35 C 0.4005(6) 0.4822(4) 0.31793(17) 0.063(2) Uani 0 0 d . U . . .
C36 C 0.2838(7) 0.4998(4) 0.36046(18) 0.074(3) Uani 0 0 d . U . . .
H36 H 0.2678 0.5239 0.3684 0.089 Uiso 0 0 calc R . . . .
C37 C 0.0136(6) 0.3021(4) 0.40760(14) 0.061(2) Uani 0 0 d . U . . .
C38 C -0.0427(7) 0.2938(5) 0.42295(16) 0.083(4) Uani 0 0 d . U . . .
H38A H -0.0805 0.2690 0.4197 0.124 Uiso 0 0 calc GR . . . .
H38B H -0.0719 0.3228 0.4256 0.124 Uiso 0 0 calc GR . . . .
H38C H -0.0124 0.2842 0.4335 0.124 Uiso 0 0 calc GR . . . .
P1 P 0.0990(5) 0.1342(3) 0.43548(10) 0.101(3) Uani 0.5 1 d D U . A -1
F2 F 0.0223(8) 0.1178(5) 0.44629(19) 0.132(5) Uani 0.5 1 d D U . A -1
F3 F 0.1765(8) 0.1513(5) 0.42478(19) 0.129(5) Uani 0.5 1 d D U . A -1
F1 F 0.0775(9) 0.1877(4) 0.43938(17) 0.106(4) Uani 0.5 1 d D U . A -1
F5 F 0.0494(9) 0.1358(5) 0.41757(17) 0.128(5) Uani 0.5 1 d D U . A -1
P2 P 0.0513(11) 0.4419(6) 0.5373(2) 0.136(5) Uani 0.25 1 d D U . B -1
F14 F 0.1267(17) 0.4087(10) 0.5383(4) 0.140(7) Uani 0.25 1 d D U . B -1
F11 F 0.0789(17) 0.4591(10) 0.5180(3) 0.144(7) Uani 0.25 1 d D U . B -1
F13 F 0.102(2) 0.4832(9) 0.5460(4) 0.146(7) Uani 0.25 1 d D U . B -1
F12 F 0.012(2) 0.3966(8) 0.5286(3) 0.147(7) Uani 0.25 1 d D U . B -1
F16 F 0.0247(16) 0.4257(8) 0.5566(3) 0.121(6) Uani 0.25 1 d D U . B -1
F15 F -0.0309(16) 0.4689(10) 0.5346(3) 0.135(7) Uani 0.25 1 d D U . B -1
F14A F -0.0039(13) 0.4842(8) 0.4914(4) 0.138(7) Uani 0.25 1 d D U . B -1
F11A F 0.0332(14) 0.4142(8) 0.4805(3) 0.136(6) Uani 0.25 1 d D U . B -1
F13A F 0.0793(18) 0.4384(9) 0.5071(3) 0.129(6) Uani 0.25 1 d D U . B -1
F12A F 0.0859(16) 0.4782(8) 0.4678(3) 0.113(6) Uani 0.25 1 d D U . B -1
F16A F 0.1236(14) 0.5048(7) 0.4945(3) 0.124(6) Uani 0.25 1 d D U . B -1
F15A F 0.1604(13) 0.4328(8) 0.4862(4) 0.112(6) Uani 0.25 1 d D U . B -1
F6 F 0.1502(8) 0.1341(5) 0.45378(16) 0.116(5) Uani 0.5 1 d D U . A -1
F4 F 0.1222(10) 0.0805(4) 0.4323(2) 0.130(5) Uani 0.5 1 d D U . A -1
P2A P 0.0791(9) 0.4588(5) 0.48748(19) 0.116(4) Uani 0.25 1 d D U . 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'
P P 0.2955 0.4335 '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
N0AA Ag1 N0AA 115.0(4) . 16
N9 Ag1 N0AA 72.5(3) . .
N9 Ag1 N0AA 131.8(3) . 16
N9 Ag1 N0AA 72.5(3) 16 16
N9 Ag1 N0AA 131.7(3) 16 .
N9 Ag1 N9 140.3(5) . 16
N2 Ag2 N2 151.1(5) 16 .
N2 Ag2 N26 72.1(3) . 16
N2 Ag2 N26 131.1(3) . .
N2 Ag2 N26 72.1(3) 16 .
N2 Ag2 N26 131.0(3) 16 16
N26 Ag2 N26 91.3(4) 16 .
H3AA C3AA H3AB 109.5 . .
H3AA C3AA H3AC 109.5 . .
H3AB C3AA H3AC 109.5 . .
C19 C3AA H3AA 109.5 . .
C19 C3AA H3AB 109.5 . .
C19 C3AA H3AC 109.5 . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C37 C2 H2A 109.5 . .
C37 C2 H2B 109.5 . .
C37 C2 H2C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C37 C3 H3A 109.5 . .
C37 C3 H3B 109.5 . .
C37 C3 H3C 109.5 . .
C8 C1 H1 119.1 . .
N9 C1 H1 119.1 . .
N9 C1 C8 121.9(13) . .
C27 N2 Ag2 125.6(9) . .
C35 N2 Ag2 117.4(7) 16 .
C35 N2 C27 116.9(11) 16 .
C1AA N0AA Ag1 113.3(7) . .
C13 N0AA Ag1 128.2(8) . .
C13 N0AA C1AA 118.3(10) . .
N0AA C1AA C2AA 123.1(9) . .
N0AA C1AA C10 118.9(11) . .
C2AA C1AA C10 118.0(11) . .
C1AA C2AA C4 122.0(10) . .
C1AA C2AA C11 118.7(11) . .
C11 C2AA C4 119.2(11) . .
C2AA C4 H4 121.0 . .
C5 C4 C2AA 118.0(12) . .
C5 C4 H4 121.0 . .
C4 C5 H5 118.6 . .
C4 C5 C6 122.8(12) . .
C6 C5 H5 118.6 . .
C7 C6 C5 122.3(13) . .
C7 C6 C10 119.1(13) . .
C10 C6 C5 118.6(11) . .
C6 C7 H7 120.4 . .
C8 C7 C6 119.2(13) . .
C8 C7 H7 120.4 . .
C1 C8 H8 119.6 . .
C7 C8 C1 120.8(12) . .
C7 C8 H8 119.6 . .
C1 N9 Ag1 125.3(9) . .
C1 N9 C10 116.1(11) . .
C10 N9 Ag1 118.5(7) . .
C6 C10 C1AA 120.5(12) . .
N9 C10 C1AA 116.6(11) . .
N9 C10 C6 122.9(10) . .
C2AA C11 H11 121.1 . .
C12 C11 C2AA 117.8(11) . .
C12 C11 H11 121.1 . .
C11 C12 C13 118.9(10) . .
C11 C12 C14 123.6(11) . .
C13 C12 C14 117.5(10) . .
N0AA C13 C12 123.1(11) . .
N0AA C13 H13 118.5 . .
C12 C13 H13 118.5 . .
C15 C14 C12 176.4(13) . .
C14 C15 C16 178.9(12) . .
C15 C16 C37 117.8(10) . .
C17 C16 C15 117.2(10) . .
C17 C16 C37 124.8(10) . .
C16 C17 C18 174.5(11) . .
C17 C18 C19 120.5(10) . .
C17 C18 C22 122.0(10) . .
C22 C18 C19 117.3(10) . .
C3AA C19 C18 110.5(10) . .
C3AA C19 C20 110.3(9) . .
C3AA C19 C21 111.6(10) . .
C18 C19 C20 107.2(9) . .
C21 C19 C18 108.0(9) . .
C21 C19 C20 109.2(10) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C18 179.3(13) . .
C22 C23 C24 177.5(11) . .
C25 C24 C23 119.9(9) . .
C36 C24 C23 121.8(10) . .
C36 C24 C25 118.3(10) . .
C24 C25 H25 118.2 . .
N26 C25 C24 123.5(9) . .
N26 C25 H25 118.2 . .
C25 N26 Ag2 128.2(7) . .
C25 N26 C34 117.3(9) . .
C34 N26 Ag2 114.5(7) . .
N2 C27 H27 119.1 . .
N2 C27 C28 121.9(14) . .
C28 C27 H27 119.1 . .
C27 C28 H28 120.0 . .
C29 C28 C27 119.9(13) 16 .
C29 C28 H28 120.0 16 .
C28 C29 H29 119.9 16 .
C28 C29 C30 120.2(13) 16 .
C30 C29 H29 119.9 . .
C29 C30 C31 120.7(13) . .
C29 C30 C35 116.0(14) . .
C31 C30 C35 123.2(13) . .
C30 C31 H31 120.8 . .
C32 C31 C30 118.5(14) . .
C32 C31 H31 120.8 . .
C31 C32 H32 117.8 . .
C31 C32 C33 124.3(16) . .
C33 C32 H32 117.8 . .
C34 C33 C32 117.7(13) . .
C36 C33 C32 124.7(13) . .
C36 C33 C34 117.5(11) . .
N26 C34 C33 122.7(10) . .
N26 C34 C35 115.7(11) . .
C33 C34 C35 121.5(10) . .
N2 C35 C30 125.1(12) 16 .
N2 C35 C34 120.3(10) 16 .
C30 C35 C34 114.7(12) . .
C24 C36 C33 120.6(12) . .
C24 C36 H36 119.7 . .
C33 C36 H36 119.7 . .
C2 C37 C3 110.0(9) . .
C2 C37 C16 108.6(9) . .
C3 C37 C16 109.2(9) . .
C38 C37 C2 110.4(10) . .
C38 C37 C3 110.1(9) . .
C38 C37 C16 108.4(9) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
F2 P1 F3 179.2(9) . .
F2 P1 F1 90.3(6) . .
F2 P1 F6 90.0(7) . .
F2 P1 F4 89.5(7) . .
F3 P1 F6 89.5(7) . .
F1 P1 F3 89.1(7) . .
F1 P1 F6 88.1(6) . .
F1 P1 F4 177.8(8) . .
F5 P1 F2 90.7(7) . .
F5 P1 F3 89.7(7) . .
F5 P1 F1 90.4(7) . .
F5 P1 F6 178.4(8) . .
F5 P1 F4 91.8(7) . .
F4 P1 F3 91.1(7) . .
F4 P1 F6 89.7(7) . .
F14 P2 F11 89.7(8) . .
F14 P2 F13 89.8(10) . .
F14 P2 F12 82.0(19) . .
F14 P2 F15 171(2) . .
F11 P2 F13 89.4(8) . .
F11 P2 F15 89.4(8) . .
F13 P2 F15 98.9(19) . .
F12 P2 F11 90.1(8) . .
F12 P2 F13 171.8(19) . .
F12 P2 F15 89.3(10) . .
F16 P2 F14 90.4(8) . .
F16 P2 F11 178.8(11) . .
F16 P2 F13 89.4(8) . .
F16 P2 F12 91.0(8) . .
F16 P2 F15 90.7(8) . .
F13A F11 P2 124(3) . .
F11 F13A P2A 123(2) . .
F14A P2A F16A 88.5(8) . .
F11A P2A F14A 90.1(8) . .
F11A P2A F13A 90.8(8) . .
F11A P2A F12A 90.5(8) . .
F11A P2A F16A 178.5(10) . .
F13A P2A F14A 89.9(9) . .
F13A P2A F12A 175.5(16) . .
F13A P2A F16A 89.7(8) . .
F12A P2A F14A 94.3(16) . .
F12A P2A F16A 89.2(8) . .
F15A P2A F14A 172.9(16) . .
F15A P2A F11A 91.4(8) . .
F15A P2A F13A 83.1(16) . .
F15A P2A F12A 92.6(10) . .
F15A P2A F16A 90.0(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N0AA 2.395(9) .
Ag1 N0AA 2.395(9) 16
Ag1 N9 2.257(10) .
Ag1 N9 2.257(10) 16
Ag2 N2 2.268(9) .
Ag2 N2 2.268(9) 16
Ag2 N26 2.374(9) 16
Ag2 N26 2.374(9) .
C3AA H3AA 0.9800 .
C3AA H3AB 0.9800 .
C3AA H3AC 0.9800 .
C3AA C19 1.496(17) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C2 C37 1.510(16) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C3 C37 1.514(14) .
C1 H1 0.9500 .
C1 C8 1.418(17) .
C1 N9 1.334(13) .
N2 C27 1.345(14) .
N2 C35 1.307(15) 16
N0AA C1AA 1.357(14) .
N0AA C13 1.297(12) .
C1AA C2AA 1.396(16) .
C1AA C10 1.481(14) .
C2AA C4 1.460(16) .
C2AA C11 1.401(15) .
C4 H4 0.9500 .
C4 C5 1.370(16) .
C5 H5 0.9500 .
C5 C6 1.454(19) .
C6 C7 1.360(16) .
C6 C10 1.396(17) .
C7 H7 0.9500 .
C7 C8 1.332(18) .
C8 H8 0.9500 .
N9 C10 1.375(16) .
C11 H11 0.9500 .
C11 C12 1.388(15) .
C12 C13 1.429(15) .
C12 C14 1.442(15) .
C13 H13 0.9500 .
C14 C15 1.207(14) .
C15 C16 1.418(15) .
C16 C17 1.288(14) .
C16 C37 1.554(15) .
C17 C18 1.314(15) .
C18 C19 1.557(15) .
C18 C22 1.445(16) .
C19 C20 1.588(15) .
C19 C21 1.530(16) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.180(13) .
C23 C24 1.450(15) .
C24 C25 1.406(14) .
C24 C36 1.358(14) .
C25 H25 0.9500 .
C25 N26 1.330(12) .
N26 C34 1.356(13) .
C27 H27 0.9500 .
C27 C28 1.440(19) .
C28 H28 0.9500 .
C28 C29 1.34(2) 16
C29 C28 1.34(2) 16
C29 H29 0.9500 .
C29 C30 1.380(18) .
C30 C31 1.39(2) .
C30 C35 1.457(17) .
C31 H31 0.9500 .
C31 C32 1.37(2) .
C32 H32 0.9500 .
C32 C33 1.415(18) .
C33 C34 1.411(17) .
C33 C36 1.385(17) .
C34 C35 1.483(17) .
C35 N2 1.307(15) 16
C36 H36 0.9500 .
C37 C38 1.506(15) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
P1 F2 1.591(12) .
P1 F3 1.603(12) .
P1 F1 1.597(12) .
P1 F5 1.578(12) .
P1 F6 1.616(12) .
P1 F4 1.597(12) .
P2 F14 1.583(16) .
P2 F11 1.590(16) .
P2 F13 1.591(17) .
P2 F12 1.585(17) .
P2 F16 1.580(16) .
P2 F15 1.594(17) .
F11 F13A 1.01(3) .
F14A P2A 1.598(16) .
F11A P2A 1.575(17) .
F13A P2A 1.577(16) .
F12A P2A 1.578(16) .
F16A P2A 1.601(17) .
F15A P2A 1.555(16) .
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
Ag1 N0AA C1AA C2AA -174.8(7) . .
Ag1 N0AA C1AA C10 4.9(10) . .
Ag1 N0AA C13 C12 170.9(7) . .
Ag1 N9 C10 C1AA -2.1(11) . .
Ag1 N9 C10 C6 175.6(7) . .
Ag2 N2 C27 C28 178.9(8) . .
Ag2 N26 C34 C33 179.0(9) . .
Ag2 N26 C34 C35 -1.0(11) . .
C1 N9 C10 C1AA -179.7(9) . .
C1 N9 C10 C6 -2.0(15) . .
N2 C27 C28 C29 -0.9(18) . 16
N0AA C1AA C2AA C4 179.9(9) . .
N0AA C1AA C2AA C11 2.0(14) . .
N0AA C1AA C10 C6 -179.9(9) . .
N0AA C1AA C10 N9 -2.2(13) . .
C1AA N0AA C13 C12 -2.7(14) . .
C1AA C2AA C4 C5 0.2(15) . .
C1AA C2AA C11 C12 -0.8(14) . .
C2AA C1AA C10 C6 -0.2(14) . .
C2AA C1AA C10 N9 177.5(9) . .
C2AA C4 C5 C6 -0.6(16) . .
C2AA C11 C12 C13 -1.8(14) . .
C2AA C11 C12 C14 178.5(9) . .
C4 C2AA C11 C12 -178.8(9) . .
C4 C5 C6 C7 -178.6(10) . .
C4 C5 C6 C10 0.5(16) . .
C5 C6 C7 C8 178.7(11) . .
C5 C6 C10 C1AA -0.1(15) . .
C5 C6 C10 N9 -177.7(9) . .
C6 C7 C8 C1 0.1(19) . .
C7 C6 C10 C1AA 179.0(9) . .
C7 C6 C10 N9 1.4(16) . .
C8 C1 N9 Ag1 -175.7(8) . .
C8 C1 N9 C10 1.7(16) . .
N9 C1 C8 C7 -0.8(19) . .
C10 C1AA C2AA C4 0.2(14) . .
C10 C1AA C2AA C11 -177.7(8) . .
C10 C6 C7 C8 -0.4(17) . .
C11 C2AA C4 C5 178.0(9) . .
C11 C12 C13 N0AA 3.8(14) . .
C13 N0AA C1AA C2AA -0.2(14) . .
C13 N0AA C1AA C10 179.4(8) . .
C14 C12 C13 N0AA -176.5(9) . .
C15 C16 C37 C2 -59.2(12) . .
C15 C16 C37 C3 -179.2(9) . .
C15 C16 C37 C38 60.8(13) . .
C17 C16 C37 C2 124.8(12) . .
C17 C16 C37 C3 4.8(15) . .
C17 C16 C37 C38 -115.2(12) . .
C17 C18 C19 C3AA -0.9(14) . .
C17 C18 C19 C20 -121.1(12) . .
C17 C18 C19 C21 121.4(12) . .
C22 C18 C19 C3AA -176.8(9) . .
C22 C18 C19 C20 63.0(12) . .
C22 C18 C19 C21 -54.5(13) . .
C23 C24 C25 N26 176.7(9) . .
C23 C24 C36 C33 -177.1(11) . .
C24 C25 N26 Ag2 -177.1(7) . .
C24 C25 N26 C34 0.2(14) . .
C25 C24 C36 C33 0.9(17) . .
C25 N26 C34 C33 1.4(15) . .
C25 N26 C34 C35 -178.7(8) . .
N26 C34 C35 N2 0.0(14) . 16
N26 C34 C35 C30 179.0(9) . .
C28 C29 C30 C31 178.1(14) 16 .
C28 C29 C30 C35 2.0(18) 16 .
C29 C30 C31 C32 180.0(16) . .
C29 C30 C35 N2 -1.8(17) . 16
C29 C30 C35 C34 179.2(10) . .
C30 C31 C32 C33 3(3) . .
C31 C30 C35 N2 -177.7(13) . 16
C31 C30 C35 C34 3.3(18) . .
C31 C32 C33 C34 -1(3) . .
C31 C32 C33 C36 -179.1(17) . .
C32 C33 C34 N26 179.9(13) . .
C32 C33 C34 C35 0.0(19) . .
C32 C33 C36 C24 178.8(14) . .
C33 C34 C35 N2 179.9(10) . 16
C33 C34 C35 C30 -1.1(15) . .
C34 C33 C36 C24 0.6(19) . .
C35 N2 C27 C28 1.2(15) 16 .
C35 C30 C31 C32 -4(3) . .
C36 C24 C25 N26 -1.4(15) . .
C36 C33 C34 N26 -1.8(18) . .
C36 C33 C34 C35 178.3(11) . .
P2 F11 F13A P2A 159.4(18) . .
F14 P2 F11 F13A 68(4) . .
F11 F13A P2A F14A -60(4) . .
F11 F13A P2A F11A -150(4) . .
F11 F13A P2A F16A 28(4) . .
F11 F13A P2A F15A 118(4) . .
F13 P2 F11 F13A 158(4) . .
F12 P2 F11 F13A -14(3) . .
F15 P2 F11 F13A -104(3) . .
