#------------------------------------------------------------------------------
#$Date: 2025-10-06 12:04:23 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302709 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/49/1574902.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_1574902
loop_
_publ_author_name
'Peter, Blessing D.'
'Yi, Qiuhao'
'Luo, Zhixun'
_publ_section_title
;
 Studying how small silver clusters grow and their optical properties.
;
_journal_issue                   34
_journal_name_full               Nanoscale
_journal_page_first              19821
_journal_page_last               19827
_journal_paper_doi               10.1039/d5nr01269d
_journal_volume                  17
_journal_year                    2025
_chemical_formula_moiety
'3(C22.667 H18.667 Ag0.333 N1.333 P1.333), 0.167[], 0.333[], 0.167[], 0.167[], 0.333[], 0.667[], 0.167[]'
_chemical_formula_sum            'C68 H56 Ag N4 P4'
_chemical_formula_weight         1160.91
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-12-26 deposited with the CCDC.	2025-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.9512(6)
_cell_length_b                   13.9512(6)
_cell_length_c                   51.4858(19)
_cell_measurement_reflns_used    10310
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      27.2480
_cell_measurement_theta_min      1.6880
_cell_volume                     8678.4(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00  77.08   0.38   15.00    --  -10.70  45.00   0.00  466
  2  ω     17.00  45.12   0.38   15.00    --  -10.70  45.00   0.00   74
  3  ω     13.00  41.12   0.38   15.00    --  -10.70  45.00  30.59   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0559600000
_diffrn_orient_matrix_UB_12      0.0277467000
_diffrn_orient_matrix_UB_13      0.0042961000
_diffrn_orient_matrix_UB_21      0.0181984000
_diffrn_orient_matrix_UB_22      0.0135763000
_diffrn_orient_matrix_UB_23      -0.0130224000
_diffrn_orient_matrix_UB_31      -0.0013613000
_diffrn_orient_matrix_UB_32      0.0498668000
_diffrn_orient_matrix_UB_33      0.0012095000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1154
_diffrn_reflns_av_unetI/netI     0.0998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            55283
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         1.685
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       block
_exptl_crystal_F_000             3594
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.456
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         13304
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1727
_refine_ls_R_factor_gt           0.1187
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1514P)²+27.9716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3111
_refine_ls_wR_factor_ref         0.3508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7190
_reflns_number_total             13304
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nr01269d2.cif
_cod_data_source_block           mx10853b_sq
_cod_depositor_comments
'Adding full bibliography for 1574898--1574913.cif.'
_cod_original_cell_volume        8678.4(8)
_cod_database_code               1574902
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNBPAg
_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   0.961
_shelx_estimated_absorpt_t_min   0.928
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{N2, C23}
{C46, N4}
{N6, C6A}
3. Restrained distances
 C5-C6 = C6-C1 = C2-C1 = C2-C3 = C4-C3 = C4-C5
 1.39 with sigma of 0.01
 C69-C1 = C79-C69 = C80-C79 = C81-C80 = C82-C81 = C82-C1
 1.39 with sigma of 0.01
 C54-C53 = C55-C54 = C56-C55 = C57-C56 = C58-C57 = C58-C53
 1.39 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C1 \\sim C6 \\sim C5 \\sim C4 \\sim C3 \\sim C2 \\sim C80 \\sim C81 \\sim C79
\\sim C82 \\sim C69: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.7A
Uanis(C82) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N2) = Uanis(C23)
Uanis(N6) = Uanis(C6A)
Uanis(C46) = Uanis(N4)
5. Others
 Sof(C80)=Sof(H80)=Sof(C81)=Sof(H81)=Sof(C79)=Sof(H79)=Sof(C82)=Sof(H82)=
 Sof(C69)=Sof(H69)=1-FVAR(1)
 Sof(C6)=Sof(H6)=Sof(C5)=Sof(H5)=Sof(C4)=Sof(H4)=Sof(C3)=Sof(H3)=Sof(C2)=
 Sof(H2)=FVAR(1)
 Fixed Sof: C23(0.66666) H23(0.66666) H22(0.333333) H22A(0.66666) C46(0.66666)
 H46(0.66666) H45(0.66666) H45A(0.333333) N6(0.333333) H68(0.333333)
 H68A(0.66666) N2(0.333333) N4(0.333333) C6A(0.66666) H6A(0.66666)
6.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C6(H6), C5(H5), C4(H4), C3(H3), C2(H2), C12(H12), C11(H11),
 C10(H10), C9(H9), C8(H8), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19),
 C20(H20), C21(H21), C22(H22), C22(H22A), C35(H35), C25(H25), C26(H26),
 C27(H27), C28(H28), C29(H29), C34(H34), C33(H33), C32(H32), C31(H31), C37(H37),
  C38(H38), C39(H39), C40(H40), C46(H46), C45(H45), C45(H45A), C44(H44),
 C43(H43), C42(H42), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C54(H54),
  C55(H55), C56(H56), C57(H57), C58(H58), C60(H60), C61(H61), C62(H62),
 C63(H63), C65(H65), C66(H66), C67(H67), C68(H68), C68(H68A), C6A(H6A),
 C80(H80), C81(H81), C79(H79), C82(H82), C69(H69)
;
_platon_squeeze_void_probe_radius 1.20
_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 1.256
_oxdiff_exptl_absorpt_empirical_full_min 0.765
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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 1.333333 1.666667 0.41783(2) 0.0185(2) Uani 1 3 d S T P . .
P1 P 1.27350(11) 1.47006(11) 0.43489(2) 0.0200(3) Uani 1 1 d . . . . .
P2 P 1.333333 1.666667 0.36802(4) 0.0308(6) Uani 1 3 d S T P A .
N1 N 1.4857(5) 1.5165(5) 0.43276(11) 0.0421(14) Uani 1 1 d . . . . .
C23 C 1.1092(7) 1.5673(7) 0.36338(13) 0.0511(18) Uani 0.6667 1 d . . P A 4
H23 H 1.115865 1.612360 0.377872 0.061 Uiso 0.6667 1 calc R U P A 4
C1 C 1.2589(5) 1.4534(5) 0.46969(10) 0.0313(12) Uani 1 1 d D U . . .
C6 C 1.3108(10) 1.4131(12) 0.48467(16) 0.038(2) Uani 0.626(14) 1 d D U P B 1
H6 H 1.363042 1.396274 0.477248 0.046 Uiso 0.626(14) 1 calc R U P B 1
C5 C 1.2863(10) 1.3967(12) 0.51129(16) 0.042(2) Uani 0.626(14) 1 d D U P B 1
H5 H 1.307396 1.353162 0.521352 0.051 Uiso 0.626(14) 1 calc R U P B 1
C4 C 1.2310(10) 1.4451(11) 0.5226(2) 0.042(3) Uani 0.626(14) 1 d D U P B 1
H4 H 1.221794 1.442778 0.540951 0.051 Uiso 0.626(14) 1 calc R U P B 1
C3 C 1.1889(12) 1.4968(12) 0.5072(2) 0.037(3) Uani 0.626(14) 1 d D U P B 1
H3 H 1.149374 1.528429 0.515012 0.045 Uiso 0.626(14) 1 calc R U P B 1
C2 C 1.2038(14) 1.5031(14) 0.4804(2) 0.026(2) Uani 0.626(14) 1 d D U P B 1
H2 H 1.176977 1.540362 0.469850 0.031 Uiso 0.626(14) 1 calc R U P B 1
C7 C 1.1485(4) 1.3488(4) 0.42310(10) 0.0198(10) Uani 1 1 d . . . . .
C12 C 1.0875(5) 1.2567(5) 0.43762(13) 0.0401(15) Uani 1 1 d . . . . .
H12 H 1.106493 1.256064 0.455313 0.048 Uiso 1 1 calc R U . . .
C11 C 0.9982(6) 1.1640(6) 0.42712(18) 0.061(2) Uani 1 1 d . . . . .
H11 H 0.957476 1.099672 0.437477 0.073 Uiso 1 1 calc R U . . .
C10 C 0.9683(6) 1.1644(6) 0.40193(17) 0.053(2) Uani 1 1 d . . . . .
H10 H 0.907133 1.100460 0.394673 0.063 Uiso 1 1 calc R U . . .
C9 C 1.0262(7) 1.2561(7) 0.38741(15) 0.0527(19) Uani 1 1 d . . . . .
H9 H 1.003947 1.257147 0.370021 0.063 Uiso 1 1 calc R U . . .
C8 C 1.1183(6) 1.3494(5) 0.39752(11) 0.0371(15) Uani 1 1 d . . . . .
H8 H 1.160006 1.412856 0.386946 0.044 Uiso 1 1 calc R U . . .
C13 C 1.3806(4) 1.4349(4) 0.42728(9) 0.0187(10) Uani 1 1 d . . . . .
C14 C 1.3586(5) 1.3362(4) 0.41598(12) 0.0277(12) Uani 1 1 d . . . . .
H14 H 1.284674 1.278954 0.412961 0.033 Uiso 1 1 calc R U . . .
C15 C 1.4460(5) 1.3230(5) 0.40927(15) 0.0416(16) Uani 1 1 d . . . . .
H15 H 1.432652 1.256001 0.401319 0.050 Uiso 1 1 calc R U . . .
C16 C 1.5522(5) 1.4049(6) 0.41382(17) 0.051(2) Uani 1 1 d . . . . .
H16 H 1.612857 1.396109 0.408732 0.061 Uiso 1 1 calc R U . . .
C17 C 1.5696(5) 1.4996(6) 0.42582(16) 0.053(2) Uani 1 1 d . . . . .
H17 H 1.643498 1.555671 0.429444 0.063 Uiso 1 1 calc R U . . .
C18 C 1.2020(5) 1.5717(5) 0.35270(11) 0.0327(13) Uani 1 1 d . . . . .
C19 C 1.1914(6) 1.5066(6) 0.33166(13) 0.0455(17) Uani 1 1 d . . . . .
H19 H 1.255270 1.510048 0.324162 0.055 Uiso 1 1 calc R U . . .
C20 C 1.0879(7) 1.4359(7) 0.32136(17) 0.061(2) Uani 1 1 d . . . . .
H20 H 1.080774 1.390398 0.306921 0.073 Uiso 1 1 calc R U . . .
C21 C 0.9960(7) 1.4315(7) 0.33193(19) 0.060(2) Uani 1 1 d . . . . .
H21 H 0.924945 1.383345 0.324796 0.073 Uiso 1 1 calc R U . . .
C22 C 1.0066(7) 1.4966(9) 0.35279(18) 0.067(3) Uani 1 1 d . . . . .
H22 H 0.942464 1.493295 0.360117 0.081 Uiso 0.3333 1 calc R U P A 3
H22A H 0.942464 1.493295 0.360117 0.081 Uiso 0.6667 1 calc R U P A 4
Ag2 Ag 1.000000 1.000000 0.24887(2) 0.0406(3) Uani 1 3 d S T P . .
P3 P 1.000000 1.000000 0.29870(6) 0.0459(8) Uani 1 3 d S T P C .
P4 P 1.05943(16) 1.19630(15) 0.23173(4) 0.0440(5) Uani 1 1 d . . . . .
N3 N 0.8475(6) 1.1504(6) 0.23435(16) 0.070(2) Uani 1 1 d . . . . .
C35 C 1.1274(8) 1.1661(8) 0.1845(2) 0.070(2) Uani 1 1 d . . . . .
H35 H 1.153060 1.125245 0.194123 0.084 Uiso 1 1 calc R U . . .
C24 C 1.1843(6) 1.3178(6) 0.24394(14) 0.0410(15) Uani 1 1 d . . . . .
C25 C 1.2143(7) 1.3166(7) 0.26920(15) 0.0526(19) Uani 1 1 d . . . . .
H25 H 1.172773 1.253052 0.279744 0.063 Uiso 1 1 calc R U . . .
C26 C 1.3076(8) 1.4110(8) 0.27936(17) 0.062(2) Uani 1 1 d . . . . .
H26 H 1.330968 1.410062 0.296643 0.074 Uiso 1 1 calc R U . . .
C27 C 1.3636(7) 1.5021(8) 0.2647(2) 0.075(3) Uani 1 1 d . . . . .
H27 H 1.423788 1.566776 0.271978 0.090 Uiso 1 1 calc R U . . .
C28 C 1.3346(8) 1.5022(8) 0.2396(2) 0.079(3) Uani 1 1 d . . . . .
H28 H 1.376554 1.566285 0.229232 0.095 Uiso 1 1 calc R U . . .
C29 C 1.2455(8) 1.4112(7) 0.22886(18) 0.068(2) Uani 1 1 d . . . . .
H29 H 1.225959 1.412310 0.211229 0.082 Uiso 1 1 calc R U . . .
C30 C 1.0740(7) 1.2139(7) 0.19668(16) 0.057(2) Uani 1 1 d . . . . .
C34 C 1.1433(9) 1.1788(11) 0.1576(3) 0.096(4) Uani 1 1 d . . . . .
H34 H 1.177043 1.143658 0.148752 0.115 Uiso 1 1 calc R U . . .
C33 C 1.1108(12) 1.2409(15) 0.1442(2) 0.121(5) Uani 1 1 d . . . . .
H33 H 1.124589 1.251768 0.126090 0.145 Uiso 1 1 calc R U . . .
C32 C 1.0591(13) 1.2875(16) 0.1564(2) 0.133(6) Uani 1 1 d . . . . .
H32 H 1.036695 1.331150 0.146830 0.159 Uiso 1 1 calc R U . . .
C31 C 1.0382(11) 1.2724(11) 0.1828(2) 0.099(4) Uani 1 1 d . . . . .
H31 H 0.998766 1.302888 0.191122 0.119 Uiso 1 1 calc R U . . .
C36 C 0.9539(6) 1.2327(6) 0.23914(13) 0.0425(15) Uani 1 1 d . . . . .
C37 C 0.9750(6) 1.3304(6) 0.25097(16) 0.0514(18) Uani 1 1 d . . . . .
H37 H 1.048900 1.387014 0.254371 0.062 Uiso 1 1 calc R U . . .
C38 C 0.8867(7) 1.3446(7) 0.25779(18) 0.061(2) Uani 1 1 d . . . . .
H38 H 0.900297 1.411906 0.265614 0.073 Uiso 1 1 calc R U . . .
C39 C 0.7816(7) 1.2636(8) 0.2534(2) 0.070(3) Uani 1 1 d . . . . .
H39 H 0.721113 1.272390 0.258605 0.083 Uiso 1 1 calc R U . . .
C40 C 0.7634(7) 1.1682(8) 0.2413(2) 0.071(3) Uani 1 1 d . . . . .
H40 H 0.689426 1.112460 0.237688 0.086 Uiso 1 1 calc R U . . .
C41 C 1.1295(6) 1.0944(6) 0.31395(13) 0.0440(16) Uani 1 1 d . . . . .
C46 C 1.1412(6) 1.1599(7) 0.33499(14) 0.059(2) Uani 0.6667 1 d . . P C 5
H46 H 1.077571 1.156538 0.342615 0.071 Uiso 0.6667 1 calc R U P C 5
C45 C 1.2455(7) 1.2310(7) 0.34522(19) 0.066(2) Uani 1 1 d . . . . .
H45 H 1.253199 1.277674 0.359460 0.079 Uiso 0.6667 1 calc R U P C 5
H45A H 1.253199 1.277674 0.359460 0.079 Uiso 0.3333 1 calc R U P C 6
C44 C 1.3363(7) 1.2337(8) 0.3348(2) 0.068(3) Uani 1 1 d . . . . .
H44 H 1.407185 1.281064 0.342111 0.082 Uiso 1 1 calc R U . . .
C43 C 1.3268(8) 1.1691(9) 0.3139(2) 0.073(3) Uani 1 1 d . . . . .
H43 H 1.390786 1.172417 0.306558 0.087 Uiso 1 1 calc R U . . .
C42 C 1.2249(8) 1.0998(8) 0.30375(16) 0.061(2) Uani 1 1 d . . . . .
H42 H 1.218554 1.054124 0.289403 0.073 Uiso 1 1 calc R U . . .
Ag3 Ag 0.666667 1.333333 0.08454(2) 0.0657(3) Uani 1 3 d S T P . .
P5 P 0.8628(2) 1.4697(2) 0.10179(5) 0.0662(6) Uani 1 1 d . . . . .
P6 P 0.666667 1.333333 0.03488(9) 0.0839(14) Uani 1 3 d S T P D .
N5 N 0.8157(8) 1.6368(9) 0.09993(19) 0.094(3) Uani 1 1 d . . . . .
N6 N 0.7647(11) 1.2085(10) 0.0300(2) 0.102(3) Uani 0.3333 1 d . . P D 7
C47 C 0.9842(8) 1.4663(8) 0.08966(19) 0.070(2) Uani 1 1 d . . . . .
C48 C 1.0785(9) 1.4997(9) 0.1044(2) 0.084(3) Uani 1 1 d . . . . .
H48 H 1.080006 1.521512 0.121997 0.100 Uiso 1 1 calc R U . . .
C49 C 1.1709(11) 1.5017(12) 0.0938(3) 0.109(4) Uani 1 1 d . . . . .
H49 H 1.235808 1.525246 0.103908 0.131 Uiso 1 1 calc R U . . .
C50 C 1.1672(11) 1.4691(10) 0.0683(3) 0.099(4) Uani 1 1 d . . . . .
H50 H 1.230003 1.469823 0.060977 0.118 Uiso 1 1 calc R U . . .
C51 C 1.0768(11) 1.4365(10) 0.0539(2) 0.098(4) Uani 1 1 d . . . . .
H51 H 1.075037 1.413379 0.036474 0.117 Uiso 1 1 calc R U . . .
C52 C 0.9837(9) 1.4364(9) 0.0646(2) 0.085(3) Uani 1 1 d . . . . .
H52 H 0.920092 1.415175 0.054132 0.101 Uiso 1 1 calc R U . . .
C53 C 0.8814(9) 1.4720(7) 0.13651(17) 0.076(3) Uani 1 1 d D . . . .
C54 C 0.8314(8) 1.3711(8) 0.14884(19) 0.078(3) Uani 1 1 d D . . . .
H54 H 0.789845 1.305011 0.139116 0.093 Uiso 1 1 calc R U . . .
C55 C 0.8418(11) 1.3660(12) 0.1754(2) 0.109(4) Uani 1 1 d D . . . .
H55 H 0.804201 1.296626 0.183987 0.131 Uiso 1 1 calc R U . . .
C56 C 0.9060(14) 1.4606(12) 0.1894(2) 0.141(7) Uani 1 1 d D . . . .
H56 H 0.917274 1.456156 0.207410 0.169 Uiso 1 1 calc R U . . .
C57 C 0.9541(16) 1.5620(12) 0.1771(2) 0.152(7) Uani 1 1 d D . . . .
H57 H 0.999292 1.627766 0.186688 0.182 Uiso 1 1 calc R U . . .
C58 C 0.9362(14) 1.5676(9) 0.15080(19) 0.131(6) Uani 1 1 d D . . . .
H58 H 0.961877 1.637444 0.142684 0.157 Uiso 1 1 calc R U . . .
C59 C 0.8972(8) 1.6109(8) 0.09435(18) 0.066(2) Uani 1 1 d . . . . .
C60 C 0.9957(8) 1.6876(8) 0.0824(2) 0.077(3) Uani 1 1 d . . . . .
H60 H 1.051997 1.669870 0.079065 0.093 Uiso 1 1 calc R U . . .
C61 C 1.0103(10) 1.7891(8) 0.0755(2) 0.087(3) Uani 1 1 d . . . . .
H61 H 1.077665 1.841454 0.067418 0.105 Uiso 1 1 calc R U . . .
C62 C 0.9301(11) 1.8171(10) 0.0799(3) 0.102(4) Uani 1 1 d . . . . .
H62 H 0.940101 1.887060 0.074867 0.122 Uiso 1 1 calc R U . . .
C63 C 0.8334(11) 1.7377(11) 0.0920(3) 0.097(4) Uani 1 1 d . . . . .
H63 H 0.776335 1.754803 0.094894 0.116 Uiso 1 1 calc R U . . .
C64 C 0.7627(10) 1.2974(10) 0.0193(2) 0.085(3) Uani 1 1 d . . . . .
C65 C 0.8287(10) 1.3533(10) -0.0012(2) 0.095(3) Uani 1 1 d . . . . .
H65 H 0.828203 1.415976 -0.008194 0.114 Uiso 1 1 calc R U . . .
C66 C 0.8963(11) 1.3175(12) -0.0115(3) 0.104(4) Uani 1 1 d . . . . .
H66 H 0.940109 1.353950 -0.026308 0.125 Uiso 1 1 calc R U . . .
C67 C 0.9014(12) 1.2328(12) -0.0011(3) 0.108(4) Uani 1 1 d . . . . .
H67 H 0.950122 1.210420 -0.008156 0.130 Uiso 1 1 calc R U . . .
C68 C 0.8355(13) 1.1774(11) 0.0200(3) 0.109(4) Uani 1 1 d . . . . .
H68 H 0.839690 1.117472 0.027587 0.131 Uiso 0.3333 1 calc R U P D 7
H68A H 0.839690 1.117472 0.027587 0.131 Uiso 0.6667 1 calc R U P D 8
N2 N 1.1092(7) 1.5673(7) 0.36338(13) 0.0511(18) Uani 0.3333 1 d . . P A 3
N4 N 1.1412(6) 1.1599(7) 0.33499(14) 0.059(2) Uani 0.3333 1 d . . P C 6
C6A C 0.7647(11) 1.2085(10) 0.0300(2) 0.102(3) Uani 0.6667 1 d . . P D 8
H6A H 0.717635 1.169305 0.044184 0.122 Uiso 0.6667 1 calc R U P D 8
C80 C 1.2056(18) 1.385(2) 0.5223(4) 0.048(4) Uani 0.374(14) 1 d D U P B 2
H80 H 1.184056 1.360989 0.539675 0.058 Uiso 0.374(14) 1 calc R U P B 2
C81 C 1.2487(18) 1.334(2) 0.5071(3) 0.053(4) Uani 0.374(14) 1 d D U P B 2
H81 H 1.261461 1.277651 0.513669 0.064 Uiso 0.374(14) 1 calc R U P B 2
C79 C 1.193(2) 1.4712(19) 0.5126(4) 0.039(4) Uani 0.374(14) 1 d D U P B 2
H79 H 1.173595 1.512869 0.523751 0.047 Uiso 0.374(14) 1 calc R U P B 2
C82 C 1.2721(18) 1.3705(15) 0.4816(3) 0.038(3) Uani 0.374(14) 1 d D U P B 2
H82 H 1.300597 1.334978 0.470890 0.046 Uiso 0.374(14) 1 calc R U P B 2
C69 C 1.210(3) 1.495(3) 0.4861(4) 0.033(4) Uani 0.374(14) 1 d D U P B 2
H69 H 1.186702 1.543061 0.478947 0.039 Uiso 0.374(14) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ag1 P1 109.10(3) 2_875 . ?
P1 Ag1 P1 109.10(3) 3_685 . ?
P1 Ag1 P1 109.10(3) 3_685 2_875 ?
P2 Ag1 P1 109.84(3) . 3_685 ?
P2 Ag1 P1 109.84(3) . . ?
P2 Ag1 P1 109.84(3) . 2_875 ?
C1 P1 Ag1 115.4(2) . . ?
C1 P1 C7 102.5(3) . . ?
C1 P1 C13 103.4(2) . . ?
C7 P1 Ag1 121.49(17) . . ?
C7 P1 C13 102.1(2) . . ?
C13 P1 Ag1 109.70(16) . . ?
C18 P2 Ag1 115.69(19) . . ?
C18 P2 Ag1 115.69(19) 2_875 . ?
C18 P2 Ag1 115.70(19) 3_685 . ?
C18 P2 C18 102.6(2) 3_685 . ?
C18 P2 C18 102.6(2) . 2_875 ?
C18 P2 C18 102.6(2) 3_685 2_875 ?
C17 N1 C13 117.5(6) . . ?
C18 C23 H23 120.3 . . ?
C18 C23 C22 119.3(7) . . ?
C22 C23 H23 120.3 . . ?
C6 C1 P1 124.6(5) . . ?
C6 C1 C2 121.7(8) . . ?
C2 C1 P1 112.8(6) . . ?
C82 C1 P1 119.2(8) . . ?
C69 C1 P1 126.8(10) . . ?
C69 C1 C82 112.2(14) . . ?
C1 C6 H6 120.5 . . ?
C1 C6 C5 119.0(9) . . ?
C5 C6 H6 120.5 . . ?
C6 C5 H5 120.6 . . ?
C4 C5 C6 118.9(10) . . ?
C4 C5 H5 120.6 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.8(10) . . ?
C3 C4 H4 120.1 . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.8(12) . . ?
C2 C3 H3 119.6 . . ?
C1 C2 C3 118.0(10) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C12 C7 P1 123.5(4) . . ?
C12 C7 C8 118.8(5) . . ?
C8 C7 P1 117.6(4) . . ?
C7 C12 H12 119.5 . . ?
C7 C12 C11 121.1(7) . . ?
C11 C12 H12 119.5 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(7) . . ?
C10 C11 H11 119.9 . . ?
C11 C10 H10 120.2 . . ?
C9 C10 C11 119.5(7) . . ?
C9 C10 H10 120.2 . . ?
C10 C9 H9 119.5 . . ?
C10 C9 C8 121.0(7) . . ?
C8 C9 H9 119.5 . . ?
C7 C8 C9 119.3(6) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
N1 C13 P1 114.3(4) . . ?
N1 C13 C14 122.0(5) . . ?
C14 C13 P1 123.6(4) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 C13 118.2(5) . . ?
C15 C14 H14 120.9 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.9(6) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.7(6) . . ?
C17 C16 H16 120.6 . . ?
N1 C17 C16 122.5(6) . . ?
N1 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C23 C18 P2 116.2(5) . . ?
C19 C18 P2 124.0(5) . . ?
C19 C18 C23 119.8(6) . . ?
C19 C18 N2 119.8(6) . . ?
N2 C18 P2 116.2(5) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(7) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(8) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(8) . . ?
C22 C21 H21 120.1 . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 C23 120.9(8) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C21 C22 N2 120.9(8) . . ?
N2 C22 H22 119.6 . . ?
P3 Ag2 P4 109.94(5) . 2_765 ?
P3 Ag2 P4 109.94(5) . . ?
P3 Ag2 P4 109.94(5) . 3_675 ?
P4 Ag2 P4 108.99(5) 2_765 3_675 ?
P4 Ag2 P4 109.00(5) . 2_765 ?
P4 Ag2 P4 109.00(5) . 3_675 ?
C41 P3 Ag2 115.9(2) 2_765 . ?
C41 P3 Ag2 115.9(2) . . ?
C41 P3 Ag2 115.9(2) 3_675 . ?
C41 P3 C41 102.4(3) 2_765 . ?
C41 P3 C41 102.4(3) 3_675 2_765 ?
C41 P3 C41 102.4(3) 3_675 . ?
C24 P4 Ag2 121.1(2) . . ?
C30 P4 Ag2 115.9(3) . . ?
C30 P4 C24 103.0(4) . . ?
C30 P4 C36 102.8(4) . . ?
C36 P4 Ag2 110.4(2) . . ?
C36 P4 C24 101.4(3) . . ?
C40 N3 C36 118.1(8) . . ?
C30 C35 H35 120.7 . . ?
C30 C35 C34 118.6(10) . . ?
C34 C35 H35 120.7 . . ?
C25 C24 P4 118.0(6) . . ?
C25 C24 C29 119.7(7) . . ?
C29 C24 P4 122.2(6) . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.1(8) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(8) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.3(9) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(9) . . ?
C29 C28 H28 119.5 . . ?
C24 C29 H29 120.3 . . ?
C28 C29 C24 119.5(9) . . ?
C28 C29 H29 120.3 . . ?
C35 C30 P4 116.0(7) . . ?
C31 C30 P4 123.8(8) . . ?
C31 C30 C35 120.2(9) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.3(11) . . ?
C33 C34 H34 119.9 . . ?
C34 C33 H33 119.8 . . ?
C32 C33 C34 120.3(12) . . ?
C32 C33 H33 119.8 . . ?
C33 C32 H32 119.7 . . ?
C33 C32 C31 120.6(13) . . ?
C31 C32 H32 119.7 . . ?
C30 C31 C32 119.8(11) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
N3 C36 P4 114.6(6) . . ?
N3 C36 C37 120.8(7) . . ?
C37 C36 P4 124.3(6) . . ?
C36 C37 H37 120.5 . . ?
C36 C37 C38 119.0(7) . . ?
C38 C37 H37 120.5 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.6(8) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 120.5 . . ?
C38 C39 C40 119.0(8) . . ?
C40 C39 H39 120.5 . . ?
N3 C40 C39 122.5(8) . . ?
N3 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?
C46 C41 P3 125.0(6) . . ?
C46 C41 C42 117.9(7) . . ?
C42 C41 P3 117.1(6) . . ?
N4 C41 P3 125.0(6) . . ?
N4 C41 C42 117.9(7) . . ?
C41 C46 H46 119.8 . . ?
C41 C46 C45 120.5(8) . . ?
C45 C46 H46 119.8 . . ?
C46 C45 H45 120.1 . . ?
C44 C45 C46 119.9(9) . . ?
C44 C45 H45 120.1 . . ?
C44 C45 H45A 120.1 . . ?
C44 C45 N4 119.9(9) . . ?
N4 C45 H45A 120.1 . . ?
C45 C44 H44 119.7 . . ?
C45 C44 C43 120.7(9) . . ?
C43 C44 H44 119.7 . . ?
C44 C43 H43 120.2 . . ?
C42 C43 C44 119.6(8) . . ?
C42 C43 H43 120.2 . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.4(8) . . ?
C43 C42 H42 119.3 . . ?
P5 Ag3 P5 108.85(6) 3_575 2_775 ?
P5 Ag3 P5 108.85(6) . 3_575 ?
P5 Ag3 P5 108.85(6) . 2_775 ?
P6 Ag3 P5 110.08(6) . 3_575 ?
P6 Ag3 P5 110.08(6) . . ?
P6 Ag3 P5 110.08(6) . 2_775 ?
C47 P5 Ag3 121.1(3) . . ?
C53 P5 Ag3 116.3(3) . . ?
C53 P5 C47 102.3(5) . . ?
C53 P5 C59 103.3(4) . . ?
C59 P5 Ag3 109.5(3) . . ?
C59 P5 C47 102.1(4) . . ?
C64 P6 Ag3 116.0(4) 3_575 . ?
C64 P6 Ag3 116.0(4) . . ?
C64 P6 Ag3 116.0(4) 2_775 . ?
C64 P6 C64 102.2(5) . 3_575 ?
C64 P6 C64 102.2(5) . 2_775 ?
C64 P6 C64 102.2(5) 3_575 2_775 ?
C63 N5 C59 117.3(10) . . ?
C68 N6 C64 118.7(12) . . ?
C48 C47 P5 122.7(8) . . ?
C52 C47 P5 118.1(8) . . ?
C52 C47 C48 119.0(10) . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.4(12) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 120.4 . . ?
C50 C49 C48 119.2(12) . . ?
C50 C49 H49 120.4 . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 121.0(13) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.8(12) . . ?
C52 C51 H51 120.1 . . ?
C47 C52 C51 120.6(11) . . ?
C47 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C54 C53 P5 116.4(7) . . ?
C58 C53 P5 123.6(8) . . ?
C58 C53 C54 119.9(10) . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.8(11) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.4(12) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 120.1 . . ?
C55 C56 C57 119.8(12) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 120.2 . . ?
C56 C57 C58 119.7(12) . . ?
C58 C57 H57 120.2 . . ?
C53 C58 C57 119.8(11) . . ?
C53 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
N5 C59 P5 115.6(8) . . ?
N5 C59 C60 120.9(9) . . ?
C60 C59 P5 123.3(7) . . ?
C59 C60 H60 120.4 . . ?
C61 C60 C59 119.2(10) . . ?
C61 C60 H60 120.4 . . ?
C60 C61 H61 119.1 . . ?
C60 C61 C62 121.8(11) . . ?
C62 C61 H61 119.1 . . ?
C61 C62 H62 121.6 . . ?
C61 C62 C63 116.7(11) . . ?
C63 C62 H62 121.6 . . ?
N5 C63 C62 123.9(11) . . ?
N5 C63 H63 118.1 . . ?
C62 C63 H63 118.1 . . ?
N6 C64 P6 114.7(10) . . ?
C65 C64 P6 124.1(10) . . ?
C65 C64 N6 121.2(12) . . ?
C65 C64 C6A 121.2(12) . . ?
C6A C64 P6 114.7(10) . . ?
C64 C65 H65 120.6 . . ?
C64 C65 C66 118.9(12) . . ?
C66 C65 H65 120.6 . . ?
C65 C66 H66 119.4 . . ?
C67 C66 C65 121.1(13) . . ?
C67 C66 H66 119.4 . . ?
C66 C67 H67 120.1 . . ?
C66 C67 C68 119.7(13) . . ?
C68 C67 H67 120.1 . . ?
N6 C68 C67 120.3(13) . . ?
N6 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C67 C68 H68A 119.9 . . ?
C6A C68 C67 120.3(13) . . ?
C6A C68 H68A 119.9 . . ?
C18 N2 C22 119.3(7) . . ?
C41 N4 C45 120.5(8) . . ?
C64 C6A H6A 120.6 . . ?
C68 C6A C64 118.7(12) . . ?
C68 C6A H6A 120.6 . . ?
C81 C80 H80 119.5 . . ?
C81 C80 C79 121.1(18) . . ?
C79 C80 H80 119.5 . . ?
C80 C81 H81 122.3 . . ?
C80 C81 C82 115.4(18) . . ?
C82 C81 H81 122.3 . . ?
C80 C79 H79 120.6 . . ?
C80 C79 C69 119(2) . . ?
C69 C79 H79 120.6 . . ?
C1 C82 H82 116.1 . . ?
C81 C82 C1 127.8(17) . . ?
C81 C82 H82 116.1 . . ?
C1 C69 C79 123.6(19) . . ?
C1 C69 H69 118.2 . . ?
C79 C69 H69 118.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 P1 2.5889(13) 3_685 ?
Ag1 P1 2.5889(13) 2_875 ?
Ag1 P1 2.5889(13) . ?
Ag1 P2 2.564(2) . ?
P1 C1 1.805(6) . ?
P1 C7 1.823(5) . ?
P1 C13 1.833(5) . ?
P2 C18 1.819(6) . ?
P2 C18 1.819(6) 3_685 ?
P2 C18 1.819(6) 2_875 ?
N1 C13 1.363(7) . ?
N1 C17 1.354(10) . ?
C23 H23 0.9500 . ?
C23 C18 1.378(9) . ?
C23 C22 1.382(12) . ?
C1 C6 1.358(8) . ?
C1 C2 1.382(8) . ?
C1 C82 1.400(9) . ?
C1 C69 1.386(10) . ?
C6 H6 0.9500 . ?
C6 C5 1.403(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.383(9) . ?
C4 H4 0.9500 . ?
C4 C3 1.386(9) . ?
C3 H3 0.9500 . ?
C3 C2 1.390(8) . ?
C2 H2 0.9500 . ?
C7 C12 1.356(8) . ?
C7 C8 1.384(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.381(10) . ?
C11 H11 0.9500 . ?
C11 C10 1.363(12) . ?
C10 H10 0.9500 . ?
C10 C9 1.347(11) . ?
C9 H9 0.9500 . ?
C9 C8 1.395(10) . ?
C8 H8 0.9500 . ?
C13 C14 1.380(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.364(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.365(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.366(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(9) . ?
C18 N2 1.378(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.366(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.367(13) . ?
C22 H22 0.9500 . ?
C22 H22A 0.9500 . ?
C22 N2 1.382(12) . ?
Ag2 P3 2.565(3) . ?
Ag2 P4 2.5876(19) 2_765 ?
Ag2 P4 2.5877(19) 3_675 ?
Ag2 P4 2.5876(19) . ?
P3 C41 1.799(7) 3_675 ?
P3 C41 1.799(7) 2_765 ?
P3 C41 1.799(7) . ?
P4 C24 1.830(7) . ?
P4 C30 1.819(9) . ?
P4 C36 1.821(7) . ?
N3 C36 1.371(10) . ?
N3 C40 1.363(12) . ?
C35 H35 0.9500 . ?
C35 C30 1.376(12) . ?
C35 C34 1.398(15) . ?
C24 C25 1.369(10) . ?
C24 C29 1.385(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.410(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.342(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.356(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.354(12) . ?
C34 H34 0.9500 . ?
C34 C33 1.351(17) . ?
C33 H33 0.9500 . ?
C33 C32 1.343(18) . ?
C32 H32 0.9500 . ?
C32 C31 1.382(15) . ?
C31 H31 0.9500 . ?
C36 C37 1.384(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.349(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.373(13) . ?
C40 H40 0.9500 . ?
C41 C46 1.373(10) . ?
C41 C42 1.398(11) . ?
C41 N4 1.373(10) . ?
C46 H46 0.9500 . ?
C46 C45 1.392(11) . ?
C45 H45 0.9500 . ?
C45 H45A 0.9500 . ?
C45 C44 1.359(13) . ?
C45 N4 1.392(11) . ?
C44 H44 0.9500 . ?
C44 C43 1.366(14) . ?
C43 H43 0.9500 . ?
C43 C42 1.362(14) . ?
C42 H42 0.9500 . ?
Ag3 P5 2.587(3) 3_575 ?
Ag3 P5 2.587(3) . ?
Ag3 P5 2.586(3) 2_775 ?
Ag3 P6 2.557(5) . ?
P5 C47 1.827(10) . ?
P5 C53 1.804(9) . ?
P5 C59 1.820(10) . ?
P6 C64 1.834(12) . ?
P6 C64 1.834(12) 2_775 ?
P6 C64 1.834(12) 3_575 ?
N5 C59 1.385(12) . ?
N5 C63 1.364(15) . ?
N6 C64 1.372(15) . ?
N6 C68 1.363(18) . ?
C47 C48 1.384(13) . ?
C47 C52 1.355(13) . ?
C48 H48 0.9500 . ?
C48 C49 1.388(16) . ?
C49 H49 0.9500 . ?
C49 C50 1.381(18) . ?
C50 H50 0.9500 . ?
C50 C51 1.332(17) . ?
C51 H51 0.9500 . ?
C51 C52 1.409(15) . ?
C52 H52 0.9500 . ?
C53 C54 1.375(8) . ?
C53 C58 1.373(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.378(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.371(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.378(9) . ?
C57 H57 0.9500 . ?
C57 C58 1.388(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.393(13) . ?
C60 H60 0.9500 . ?
C60 C61 1.373(13) . ?
C61 H61 0.9500 . ?
C61 C62 1.376(15) . ?
C62 H62 0.9500 . ?
C62 C63 1.394(17) . ?
C63 H63 0.9500 . ?
C64 C65 1.358(15) . ?
C64 C6A 1.372(15) . ?
C65 H65 0.9500 . ?
C65 C66 1.375(16) . ?
C66 H66 0.9500 . ?
C66 C67 1.333(17) . ?
C67 H67 0.9500 . ?
C67 C68 1.383(19) . ?
C68 H68 0.9500 . ?
C68 H68A 0.9500 . ?
C68 C6A 1.363(18) . ?
C6A H6A 0.9500 . ?
C80 H80 0.9500 . ?
C80 C81 1.384(10) . ?
C80 C79 1.389(10) . ?
C81 H81 0.9500 . ?
C81 C82 1.388(9) . ?
C79 H79 0.9500 . ?
C79 C69 1.395(10) . ?
C82 H82 0.9500 . ?
C69 H69 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 P1 C1 C6 -125.5(9) . . . . ?
Ag1 P1 C1 C2 44.2(10) . . . . ?
Ag1 P1 C1 C82 -153.9(11) . . . . ?
Ag1 P1 C1 C69 43(2) . . . . ?
Ag1 P1 C7 C12 -150.6(5) . . . . ?
Ag1 P1 C7 C8 33.0(5) . . . . ?
Ag1 P1 C13 N1 45.9(4) . . . . ?
Ag1 P1 C13 C14 -131.6(4) . . . . ?
Ag1 P2 C18 C23 43.1(6) . . . . ?
Ag1 P2 C18 C19 -137.0(5) . . . . ?
Ag1 P2 C18 N2 43.1(6) . . . . ?
P1 C1 C6 C5 -175.4(8) . . . . ?
P1 C1 C2 C3 -179.2(11) . . . . ?
P1 C1 C82 C81 -169.8(17) . . . . ?
P1 C1 C69 C79 174(2) . . . . ?
P1 C7 C12 C11 -175.0(6) . . . . ?
P1 C7 C8 C9 176.9(5) . . . . ?
P1 C13 C14 C15 174.7(5) . . . . ?
P2 C18 C19 C20 179.5(6) . . . . ?
P2 C18 N2 C22 -179.8(6) . . . . ?
N1 C13 C14 C15 -2.7(9) . . . . ?
C23 C18 C19 C20 -0.6(11) . . . . ?
C1 P1 C7 C12 -19.9(6) . . . . ?
C1 P1 C7 C8 163.6(5) . . . . ?
C1 P1 C13 N1 -77.7(4) . . . . ?
C1 P1 C13 C14 104.8(5) . . . . ?
C1 C6 C5 C4 -14.9(18) . . . . ?
C6 C1 C2 C3 -9(2) . . . . ?
C6 C5 C4 C3 7.9(19) . . . . ?
C5 C4 C3 C2 -1(2) . . . . ?
C4 C3 C2 C1 2(2) . . . . ?
C2 C1 C6 C5 15.8(18) . . . . ?
C7 P1 C1 C6 100.3(9) . . . . ?
C7 P1 C1 C2 -90.0(10) . . . . ?
C7 P1 C1 C82 71.8(12) . . . . ?
C7 P1 C1 C69 -92(2) . . . . ?
C7 P1 C13 N1 176.1(4) . . . . ?
C7 P1 C13 C14 -1.4(5) . . . . ?
C7 C12 C11 C10 -1.4(12) . . . . ?
C12 C7 C8 C9 0.3(9) . . . . ?
C12 C11 C10 C9 -0.3(12) . . . . ?
C11 C10 C9 C8 2.0(12) . . . . ?
C10 C9 C8 C7 -2.0(11) . . . . ?
C8 C7 C12 C11 1.4(10) . . . . ?
C13 P1 C1 C6 -5.6(9) . . . . ?
C13 P1 C1 C2 164.0(10) . . . . ?
C13 P1 C1 C82 -34.1(12) . . . . ?
C13 P1 C1 C69 163(2) . . . . ?
C13 P1 C7 C12 87.0(5) . . . . ?
C13 P1 C7 C8 -89.4(5) . . . . ?
C13 N1 C17 C16 -0.2(11) . . . . ?
C13 C14 C15 C16 0.6(10) . . . . ?
C14 C15 C16 C17 1.5(12) . . . . ?
C15 C16 C17 N1 -1.8(12) . . . . ?
C17 N1 C13 P1 -175.1(5) . . . . ?
C17 N1 C13 C14 2.4(9) . . . . ?
C18 P2 C18 C23 170.0(5) 2_875 . . . ?
C18 P2 C18 C23 -83.8(7) 3_685 . . . ?
C18 P2 C18 C19 96.1(5) 3_685 . . . ?
C18 P2 C18 C19 -10.1(7) 2_875 . . . ?
C18 P2 C18 N2 170.0(5) 2_875 . . . ?
C18 P2 C18 N2 -83.8(7) 3_685 . . . ?
C18 C23 C22 C21 -0.1(12) . . . . ?
C18 C19 C20 C21 0.7(13) . . . . ?
C19 C18 N2 C22 0.4(11) . . . . ?
C19 C20 C21 C22 -0.4(14) . . . . ?
C20 C21 C22 C23 0.1(14) . . . . ?
C20 C21 C22 N2 0.1(14) . . . . ?
C21 C22 N2 C18 -0.1(12) . . . . ?
C22 C23 C18 P2 -179.8(6) . . . . ?
C22 C23 C18 C19 0.4(11) . . . . ?
Ag2 P3 C41 C46 136.9(6) . . . . ?
Ag2 P3 C41 C42 -44.1(6) . . . . ?
Ag2 P3 C41 N4 136.9(6) . . . . ?
Ag2 P4 C24 C25 -32.0(7) . . . . ?
Ag2 P4 C24 C29 150.8(6) . . . . ?
Ag2 P4 C30 C35 -43.7(8) . . . . ?
Ag2 P4 C30 C31 138.0(9) . . . . ?
Ag2 P4 C36 N3 -44.3(6) . . . . ?
Ag2 P4 C36 C37 129.7(6) . . . . ?
P3 C41 C46 C45 -179.4(7) . . . . ?
P3 C41 C42 C43 179.8(7) . . . . ?
P3 C41 N4 C45 -179.4(7) . . . . ?
P4 C24 C25 C26 -177.5(6) . . . . ?
P4 C24 C29 C28 176.2(8) . . . . ?
P4 C30 C31 C32 175.8(11) . . . . ?
P4 C36 C37 C38 -174.1(6) . . . . ?
N3 C36 C37 C38 -0.5(12) . . . . ?
C35 C30 C31 C32 -2.4(19) . . . . ?
C35 C34 C33 C32 -3(2) . . . . ?
C24 P4 C30 C35 90.8(7) . . . . ?
C24 P4 C30 C31 -87.6(10) . . . . ?
C24 P4 C36 N3 -173.8(6) . . . . ?
C24 P4 C36 C37 0.2(7) . . . . ?
C24 C25 C26 C27 2.5(12) . . . . ?
C25 C24 C29 C28 -1.0(14) . . . . ?
C25 C26 C27 C28 -3.6(14) . . . . ?
C26 C27 C28 C29 2.3(16) . . . . ?
C27 C28 C29 C24 0.0(16) . . . . ?
C29 C24 C25 C26 -0.2(12) . . . . ?
C30 P4 C24 C25 -163.4(6) . . . . ?
C30 P4 C24 C29 19.3(8) . . . . ?
C30 P4 C36 N3 79.8(6) . . . . ?
C30 P4 C36 C37 -106.2(7) . . . . ?
C30 C35 C34 C33 2.8(17) . . . . ?
C34 C35 C30 P4 -178.6(8) . . . . ?
C34 C35 C30 C31 -0.3(15) . . . . ?
C34 C33 C32 C31 0(3) . . . . ?
C33 C32 C31 C30 3(2) . . . . ?
C36 P4 C24 C25 90.4(6) . . . . ?
C36 P4 C24 C29 -86.8(7) . . . . ?
C36 P4 C30 C35 -164.2(7) . . . . ?
C36 P4 C30 C31 17.5(10) . . . . ?
C36 N3 C40 C39 -1.6(14) . . . . ?
C36 C37 C38 C39 1.2(13) . . . . ?
C37 C38 C39 C40 -2.1(14) . . . . ?
C38 C39 C40 N3 2.3(15) . . . . ?
C40 N3 C36 P4 174.9(7) . . . . ?
C40 N3 C36 C37 0.6(12) . . . . ?
C41 P3 C41 C46 9.8(7) 2_765 . . . ?
C41 P3 C41 C46 -96.0(5) 3_675 . . . ?
C41 P3 C41 C42 83.0(8) 3_675 . . . ?
C41 P3 C41 C42 -171.2(6) 2_765 . . . ?
C41 P3 C41 N4 9.8(7) 2_765 . . . ?
C41 P3 C41 N4 -96.0(5) 3_675 . . . ?
C41 C46 C45 C44 -1.8(14) . . . . ?
C46 C41 C42 C43 -1.2(12) . . . . ?
C46 C45 C44 C43 1.6(15) . . . . ?
C45 C44 C43 C42 -1.2(15) . . . . ?
C44 C45 N4 C41 -1.8(14) . . . . ?
C44 C43 C42 C41 1.0(14) . . . . ?
C42 C41 C46 C45 1.6(12) . . . . ?
C42 C41 N4 C45 1.6(12) . . . . ?
Ag3 P5 C47 C48 -152.0(7) . . . . ?
Ag3 P5 C47 C52 32.4(10) . . . . ?
Ag3 P5 C53 C54 41.7(9) . . . . ?
Ag3 P5 C53 C58 -134.6(11) . . . . ?
Ag3 P5 C59 N5 46.4(8) . . . . ?
Ag3 P5 C59 C60 -129.8(8) . . . . ?
Ag3 P6 C64 N6 44.0(10) . . . . ?
Ag3 P6 C64 C65 -135.2(10) . . . . ?
Ag3 P6 C64 C6A 44.0(10) . . . . ?
P5 C47 C48 C49 -176.2(9) . . . . ?
P5 C47 C52 C51 177.5(9) . . . . ?
P5 C53 C54 C55 180.0(9) . . . . ?
P5 C53 C58 C57 -175.0(13) . . . . ?
P5 C59 C60 C61 174.3(8) . . . . ?
P6 C64 C65 C66 -179.1(10) . . . . ?
P6 C64 C6A C68 -178.5(10) . . . . ?
N5 C59 C60 C61 -1.7(16) . . . . ?
N6 C64 C65 C66 1.7(19) . . . . ?
C47 P5 C53 C54 -92.5(9) . . . . ?
C47 P5 C53 C58 91.2(12) . . . . ?
C47 P5 C59 N5 176.0(8) . . . . ?
C47 P5 C59 C60 -0.2(10) . . . . ?
C47 C48 C49 C50 -0.5(18) . . . . ?
C48 C47 C52 C51 1.7(16) . . . . ?
C48 C49 C50 C51 0(2) . . . . ?
C49 C50 C51 C52 1(2) . . . . ?
C50 C51 C52 C47 -1.8(18) . . . . ?
C52 C47 C48 C49 -0.6(16) . . . . ?
C53 P5 C47 C48 -20.6(10) . . . . ?
C53 P5 C47 C52 163.8(8) . . . . ?
C53 P5 C59 N5 -78.1(8) . . . . ?
C53 P5 C59 C60 105.7(9) . . . . ?
C53 C54 C55 C56 -3.2(19) . . . . ?
C54 C53 C58 C57 9(2) . . . . ?
C54 C55 C56 C57 5(2) . . . . ?
C55 C56 C57 C58 1(3) . . . . ?
C56 C57 C58 C53 -7(3) . . . . ?
C58 C53 C54 C55 -3.6(18) . . . . ?
C59 P5 C47 C48 86.2(9) . . . . ?
C59 P5 C47 C52 -89.5(9) . . . . ?
C59 P5 C53 C54 161.7(8) . . . . ?
C59 P5 C53 C58 -14.6(13) . . . . ?
C59 N5 C63 C62 -3.2(18) . . . . ?
C59 C60 C61 C62 -0.4(18) . . . . ?
C60 C61 C62 C63 0.7(19) . . . . ?
C61 C62 C63 N5 1(2) . . . . ?
C63 N5 C59 P5 -172.8(8) . . . . ?
C63 N5 C59 C60 3.5(15) . . . . ?
C64 P6 C64 N6 -83.3(12) 3_575 . . . ?
C64 P6 C64 N6 171.2(9) 2_775 . . . ?
C64 P6 C64 C65 97.5(8) 3_575 . . . ?
C64 P6 C64 C65 -8.0(12) 2_775 . . . ?
C64 P6 C64 C6A -83.3(12) 3_575 . . . ?
C64 P6 C64 C6A 171.2(9) 2_775 . . . ?
C64 N6 C68 C67 -2(2) . . . . ?
C64 C65 C66 C67 -3(2) . . . . ?
C65 C64 C6A C68 0.7(19) . . . . ?
C65 C66 C67 C68 2(2) . . . . ?
C66 C67 C68 N6 1(2) . . . . ?
C66 C67 C68 C6A 1(2) . . . . ?
C67 C68 C6A C64 -2(2) . . . . ?
C68 N6 C64 P6 -178.5(10) . . . . ?
C68 N6 C64 C65 0.7(19) . . . . ?
N2 C18 C19 C20 -0.6(11) . . . . ?
N4 C41 C42 C43 -1.2(12) . . . . ?
N4 C45 C44 C43 1.6(15) . . . . ?
C6A C64 C65 C66 1.7(19) . . . . ?
C80 C81 C82 C1 1(3) . . . . ?
C80 C79 C69 C1 -13(4) . . . . ?
C81 C80 C79 C69 9(4) . . . . ?
C79 C80 C81 C82 -3(3) . . . . ?
C82 C1 C69 C79 10(4) . . . . ?
C69 C1 C82 C81 -4(3) . . . . ?
