#------------------------------------------------------------------------------
#$Date: 2017-09-30 06:02:35 +0300 (Sat, 30 Sep 2017) $
#$Revision: 201542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/43/7044368.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_7044368
loop_
_publ_author_name
'Hau, Sam Chunkit'
'Mak, Thomas C. W.'
_publ_section_title
;
 Assembly of high-symmetry silver(I) alkyl-1,3-diynyl cluster complexes
 via core transformation
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03406G
_journal_year                    2017
_chemical_formula_moiety         'C186 H148 Ag8 P8, 2(N O3), 2(O)'
_chemical_formula_sum            'C187 H153 Ag8 N2 O8 P8'
_chemical_formula_weight         3666.82
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-09-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-09-25 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.840(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.354(4)
_cell_length_b                   30.585(3)
_cell_length_c                   18.7881(19)
_cell_measurement_reflns_used    9386
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.48
_cell_volume                     18857(3)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       APEX2(Bruker,2003)
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1054
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            175586
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         1.241
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.7675
_exptl_absorpt_correction_T_min  0.6531
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7396
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.693
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         17015
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0823P)²+68.4620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1595
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13013
_reflns_number_total             17015
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03406g2.cif
_cod_data_source_block           3
_cod_original_cell_volume        18858(3)
_cod_database_code               7044368
_shelx_shelxl_version_number     2014/7
_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   0.768
_shelx_estimated_absorpt_t_min   0.653
_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
 N1-O1 = N1-O2 = N1-O3
 1.4 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(C19') \\sim Ueq, Uanis(C20) \\sim Ueq, : with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C19(0.6) C19'(0.4) C21(0.5) O4(0.5) O1W(0.5) C21'(0.5)
5.a Ternary CH refined with riding coordinates:
 C5(H5), C12(H12)
5.b Me refined with riding coordinates:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
5.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
  C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48),
 C49(H49), C50(H50), C51(H51), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57),
  C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C65(H65), C66(H66),
 C67(H67), C68(H68), C69(H69), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75),
  C77(H77), C78(H78), C79(H79), C80(H80), C81(H81), C83(H83), C84(H84),
 C85(H85), C86(H86), C87(H87), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ag1 Ag 0.5000 0.80550(2) 0.7500 0.03466(14) Uani 1 2 d S T P
Ag2 Ag 0.49095(2) 0.71555(2) 0.82530(2) 0.03416(11) Uani 1 1 d . . .
Ag3 Ag 0.57472(2) 0.74527(2) 0.82617(2) 0.03528(11) Uani 1 1 d . . .
Ag4 Ag 0.48056(2) 0.80747(2) 0.92951(2) 0.03709(12) Uani 1 1 d . . .
Ag5 Ag 0.5000 0.61415(2) 0.7500 0.03601(14) Uani 1 2 d S T P
P1 P 0.64902(4) 0.74621(4) 0.89949(8) 0.0341(3) Uani 1 1 d . . .
P2 P 0.49089(4) 0.88885(4) 0.95086(7) 0.0356(3) Uani 1 1 d . . .
P3 P 0.45823(5) 0.76658(5) 1.02302(8) 0.0417(3) Uani 1 1 d . . .
P4 P 0.49903(5) 0.56827(5) 0.85952(8) 0.0408(3) Uani 1 1 d . . .
C1 C 0.53339(16) 0.75424(17) 0.9091(3) 0.0353(11) Uani 1 1 d . . .
C2 C 0.55798(16) 0.77895(17) 0.9536(3) 0.0348(11) Uani 1 1 d . . .
C3 C 0.58660(18) 0.80665(18) 1.0043(3) 0.0430(13) Uani 1 1 d . . .
C4 C 0.6108(2) 0.8312(2) 1.0464(4) 0.0592(17) Uani 1 1 d . . .
C5 C 0.6418(3) 0.8607(3) 1.0972(5) 0.095(3) Uani 1 1 d . . .
H5 H 0.6682 0.8462 1.1030 0.114 Uiso 1 1 calc R . .
C6 C 0.6440(3) 0.9029(3) 1.0634(6) 0.112(4) Uani 1 1 d . . .
H6A H 0.6653 0.9207 1.1007 0.169 Uiso 1 1 calc R . .
H6B H 0.6505 0.8987 1.0175 0.169 Uiso 1 1 calc R . .
H6C H 0.6177 0.9179 1.0493 0.169 Uiso 1 1 calc R . .
C7 C 0.6411(3) 0.8593(3) 1.1774(5) 0.104(3) Uani 1 1 d . . .
H7A H 0.6395 0.8289 1.1923 0.157 Uiso 1 1 calc R . .
H7B H 0.6659 0.8729 1.2135 0.157 Uiso 1 1 calc R . .
H7C H 0.6172 0.8754 1.1781 0.157 Uiso 1 1 calc R . .
C8 C 0.44845(16) 0.67550(17) 0.7436(3) 0.0371(12) Uani 1 1 d . . .
C9 C 0.42563(15) 0.65279(16) 0.6929(3) 0.0352(11) Uani 1 1 d . . .
C10 C 0.39807(19) 0.62651(18) 0.6367(3) 0.0465(13) Uani 1 1 d . . .
C11 C 0.3754(2) 0.6032(2) 0.5885(4) 0.0619(17) Uani 1 1 d . . .
C12 C 0.3498(3) 0.5722(3) 0.5308(5) 0.087(3) Uani 1 1 d . . .
H12 H 0.3690 0.5521 0.5191 0.104 Uiso 1 1 calc R . .
C13 C 0.3256(3) 0.5927(3) 0.4591(5) 0.091(3) Uani 1 1 d . . .
H13A H 0.3093 0.5704 0.4232 0.136 Uiso 1 1 calc R . .
H13B H 0.3074 0.6144 0.4680 0.136 Uiso 1 1 calc R . .
H13C H 0.3436 0.6071 0.4373 0.136 Uiso 1 1 calc R . .
C14 C 0.3258(3) 0.5435(3) 0.5676(5) 0.104(3) Uani 1 1 d . . .
H14A H 0.3447 0.5311 0.6158 0.156 Uiso 1 1 calc R . .
H14B H 0.3054 0.5615 0.5779 0.156 Uiso 1 1 calc R . .
H14C H 0.3120 0.5198 0.5324 0.156 Uiso 1 1 calc R . .
C15 C 0.44698(16) 0.80407(16) 0.7749(3) 0.0352(11) Uani 1 1 d . . .
C16 C 0.41756(16) 0.80103(17) 0.7933(3) 0.0362(11) Uani 1 1 d . . .
C17 C 0.38312(19) 0.7990(2) 0.8109(3) 0.0482(14) Uani 1 1 d . . .
C18 C 0.3540(2) 0.7960(2) 0.8282(5) 0.0686(19) Uani 1 1 d . . .
C19 C 0.3238(4) 0.7954(5) 0.8671(10) 0.074(4) Uani 0.6 1 d . U .
C19' C 0.3086(7) 0.7928(8) 0.8206(14) 0.075(6) Uani 0.4 1 d . U .
C20 C 0.2992(3) 0.8388(4) 0.8483(6) 0.104(3) Uani 1 1 d . U .
C21 C 0.2949(5) 0.7543(5) 0.8307(11) 0.072(4) Uiso 0.5 1 d . U .
C22 C 0.67324(15) 0.79686(17) 0.8882(3) 0.0350(11) Uani 1 1 d . . .
C23 C 0.65429(18) 0.83641(19) 0.8897(3) 0.0467(13) Uani 1 1 d . . .
H23 H 0.6291 0.8364 0.8968 0.056 Uiso 1 1 calc R . .
C24 C 0.6712(2) 0.8753(2) 0.8812(4) 0.0585(16) Uani 1 1 d . . .
H24 H 0.6578 0.9021 0.8824 0.070 Uiso 1 1 calc R . .
C25 C 0.7083(2) 0.8754(2) 0.8708(4) 0.0596(17) Uani 1 1 d . . .
H25 H 0.7205 0.9023 0.8663 0.072 Uiso 1 1 calc R . .
C26 C 0.72702(19) 0.8369(2) 0.8670(3) 0.0548(16) Uani 1 1 d . . .
H26 H 0.7517 0.8370 0.8580 0.066 Uiso 1 1 calc R . .
C27 C 0.70969(17) 0.79773(19) 0.8764(3) 0.0448(13) Uani 1 1 d . . .
H27 H 0.7230 0.7710 0.8747 0.054 Uiso 1 1 calc R . .
C28 C 0.67773(16) 0.70337(18) 0.8748(3) 0.0379(12) Uani 1 1 d . . .
C29 C 0.66683(18) 0.6914(2) 0.7979(3) 0.0498(14) Uani 1 1 d . . .
H29 H 0.6445 0.7053 0.7595 0.060 Uiso 1 1 calc R . .
C30 C 0.6885(2) 0.6593(2) 0.7775(4) 0.0646(18) Uani 1 1 d . . .
H30 H 0.6814 0.6521 0.7249 0.078 Uiso 1 1 calc R . .
C31 C 0.7201(2) 0.6376(2) 0.8324(4) 0.0609(17) Uani 1 1 d . . .
H31 H 0.7347 0.6155 0.8179 0.073 Uiso 1 1 calc R . .
C32 C 0.73031(19) 0.6481(2) 0.9088(4) 0.0559(16) Uani 1 1 d . . .
H32 H 0.7515 0.6327 0.9472 0.067 Uiso 1 1 calc R . .
C33 C 0.70947(16) 0.68131(18) 0.9292(3) 0.0413(12) Uani 1 1 d . . .
H33 H 0.7172 0.6890 0.9817 0.050 Uiso 1 1 calc R . .
C34 C 0.66416(16) 0.74083(17) 1.0034(3) 0.0363(11) Uani 1 1 d . . .
C35 C 0.69471(16) 0.76617(19) 1.0548(3) 0.0402(12) Uani 1 1 d . . .
H35 H 0.7087 0.7870 1.0362 0.048 Uiso 1 1 calc R . .
C36 C 0.70488(18) 0.7612(2) 1.1329(3) 0.0465(13) Uani 1 1 d . . .
H36 H 0.7259 0.7786 1.1677 0.056 Uiso 1 1 calc R . .
C37 C 0.68497(19) 0.7313(2) 1.1604(3) 0.0536(15) Uani 1 1 d . . .
H37 H 0.6922 0.7280 1.2141 0.064 Uiso 1 1 calc R . .
C38 C 0.6544(2) 0.7061(2) 1.1099(4) 0.0575(16) Uani 1 1 d . . .
H38 H 0.6406 0.6854 1.1291 0.069 Uiso 1 1 calc R . .
C39 C 0.64352(18) 0.71072(19) 1.0315(3) 0.0461(13) Uani 1 1 d . . .
H39 H 0.6222 0.6935 0.9971 0.055 Uiso 1 1 calc R . .
C40 C 0.44206(18) 0.91748(17) 0.9252(3) 0.0408(12) Uani 1 1 d . . .
C41 C 0.4130(2) 0.9098(2) 0.8532(4) 0.0533(15) Uani 1 1 d . . .
H41 H 0.4190 0.8913 0.8182 0.064 Uiso 1 1 calc R . .
C42 C 0.3748(2) 0.9294(2) 0.8319(4) 0.069(2) Uani 1 1 d . . .
H42 H 0.3550 0.9242 0.7821 0.083 Uiso 1 1 calc R . .
C43 C 0.3652(2) 0.9559(2) 0.8817(5) 0.070(2) Uani 1 1 d . . .
H43 H 0.3390 0.9688 0.8670 0.084 Uiso 1 1 calc R . .
C44 C 0.3942(2) 0.9635(2) 0.9528(4) 0.0623(18) Uani 1 1 d . . .
H44 H 0.3878 0.9817 0.9877 0.075 Uiso 1 1 calc R . .
C45 C 0.43233(19) 0.94516(18) 0.9748(4) 0.0482(14) Uani 1 1 d . . .
H45 H 0.4522 0.9514 1.0241 0.058 Uiso 1 1 calc R . .
C46 C 0.51867(17) 0.90709(18) 1.0491(3) 0.0403(12) Uani 1 1 d . . .
C47 C 0.54587(18) 0.94197(17) 1.0682(3) 0.0430(13) Uani 1 1 d . . .
H47 H 0.5517 0.9570 1.0292 0.052 Uiso 1 1 calc R . .
C48 C 0.5647(2) 0.95486(19) 1.1445(4) 0.0553(16) Uani 1 1 d . . .
H48 H 0.5836 0.9784 1.1571 0.066 Uiso 1 1 calc R . .
C49 C 0.5564(2) 0.9343(2) 1.2011(3) 0.0577(17) Uani 1 1 d . . .
H49 H 0.5692 0.9434 1.2529 0.069 Uiso 1 1 calc R . .
C50 C 0.5294(2) 0.9003(2) 1.1826(4) 0.0619(18) Uani 1 1 d . . .
H50 H 0.5233 0.8862 1.2221 0.074 Uiso 1 1 calc R . .
C51 C 0.5108(2) 0.8859(2) 1.1085(3) 0.0525(15) Uani 1 1 d . . .
H51 H 0.4926 0.8617 1.0974 0.063 Uiso 1 1 calc R . .
C52 C 0.51646(17) 0.91658(16) 0.8959(3) 0.0364(11) Uani 1 1 d . . .
C53 C 0.54126(17) 0.89227(18) 0.8685(3) 0.0399(12) Uani 1 1 d . . .
H53 H 0.5438 0.8616 0.8772 0.048 Uiso 1 1 calc R . .
C54 C 0.56225(19) 0.9122(2) 0.8287(3) 0.0477(14) Uani 1 1 d . . .
H54 H 0.5792 0.8952 0.8102 0.057 Uiso 1 1 calc R . .
C55 C 0.5589(2) 0.9566(2) 0.8155(4) 0.0587(17) Uani 1 1 d . . .
H55 H 0.5738 0.9704 0.7888 0.070 Uiso 1 1 calc R . .
C56 C 0.5339(2) 0.9808(2) 0.8411(4) 0.0559(16) Uani 1 1 d . . .
H56 H 0.5311 1.0113 0.8310 0.067 Uiso 1 1 calc R . .
C57 C 0.5127(2) 0.96145(18) 0.8812(3) 0.0471(14) Uani 1 1 d . . .
H57 H 0.4955 0.9786 0.8987 0.057 Uiso 1 1 calc R . .
C58 C 0.50163(19) 0.7434(2) 1.1015(3) 0.0479(14) Uani 1 1 d . . .
C59 C 0.53906(19) 0.7639(2) 1.1204(3) 0.0505(15) Uani 1 1 d . . .
H59 H 0.5412 0.7892 1.0927 0.061 Uiso 1 1 calc R . .
C60 C 0.5738(2) 0.7480(2) 1.1793(4) 0.0602(17) Uani 1 1 d . . .
H60 H 0.5993 0.7624 1.1923 0.072 Uiso 1 1 calc R . .
C61 C 0.5701(2) 0.7106(2) 1.2187(4) 0.0640(19) Uani 1 1 d . . .
H61 H 0.5932 0.6993 1.2591 0.077 Uiso 1 1 calc R . .
C62 C 0.5331(2) 0.6900(2) 1.1992(4) 0.0639(19) Uani 1 1 d . . .
H62 H 0.5310 0.6645 1.2264 0.077 Uiso 1 1 calc R . .
C63 C 0.4988(2) 0.7054(2) 1.1408(4) 0.0569(16) Uani 1 1 d . . .
H63 H 0.4736 0.6904 1.1274 0.068 Uiso 1 1 calc R . .
C64 C 0.42174(18) 0.72160(18) 0.9913(3) 0.0429(13) Uani 1 1 d . . .
C65 C 0.42255(18) 0.69560(18) 0.9313(3) 0.0453(13) Uani 1 1 d . . .
H65 H 0.4408 0.7022 0.9064 0.054 Uiso 1 1 calc R . .
C66 C 0.3969(2) 0.66029(19) 0.9079(4) 0.0517(15) Uani 1 1 d . . .
H66 H 0.3976 0.6427 0.8668 0.062 Uiso 1 1 calc R . .
C67 C 0.3704(2) 0.6501(2) 0.9430(4) 0.0621(17) Uani 1 1 d . . .
H67 H 0.3531 0.6253 0.9269 0.075 Uiso 1 1 calc R . .
C68 C 0.3690(2) 0.6758(3) 1.0013(5) 0.078(2) Uani 1 1 d . . .
H68 H 0.3500 0.6695 1.0246 0.094 Uiso 1 1 calc R . .
C69 C 0.3952(2) 0.7110(2) 1.0266(4) 0.069(2) Uani 1 1 d . . .
H69 H 0.3948 0.7280 1.0687 0.083 Uiso 1 1 calc R . .
C70 C 0.43395(18) 0.80263(18) 1.0707(3) 0.0433(13) Uani 1 1 d . . .
C71 C 0.4397(2) 0.7991(2) 1.1478(3) 0.0564(16) Uani 1 1 d . . .
H71 H 0.4578 0.7778 1.1795 0.068 Uiso 1 1 calc R . .
C72 C 0.4186(3) 0.8273(2) 1.1779(4) 0.072(2) Uani 1 1 d . . .
H72 H 0.4226 0.8251 1.2306 0.087 Uiso 1 1 calc R . .
C73 C 0.3924(3) 0.8579(2) 1.1338(4) 0.073(2) Uani 1 1 d . . .
H73 H 0.3781 0.8764 1.1558 0.088 Uiso 1 1 calc R . .
C74 C 0.3864(2) 0.8622(2) 1.0572(4) 0.0641(18) Uani 1 1 d . . .
H74 H 0.3683 0.8837 1.0263 0.077 Uiso 1 1 calc R . .
C75 C 0.40755(19) 0.8345(2) 1.0261(4) 0.0506(15) Uani 1 1 d . . .
H75 H 0.4039 0.8373 0.9736 0.061 Uiso 1 1 calc R . .
C76 C 0.51747(18) 0.51251(18) 0.8570(3) 0.0422(13) Uani 1 1 d . . .
C77 C 0.4949(2) 0.47563(18) 0.8553(3) 0.0514(15) Uani 1 1 d . . .
H77 H 0.4682 0.4786 0.8553 0.062 Uiso 1 1 calc R . .
C78 C 0.5104(2) 0.4346(2) 0.8536(4) 0.0631(18) Uani 1 1 d . . .
H78 H 0.4942 0.4095 0.8516 0.076 Uiso 1 1 calc R . .
C79 C 0.5494(3) 0.4299(2) 0.8549(4) 0.069(2) Uani 1 1 d . . .
H79 H 0.5604 0.4015 0.8556 0.082 Uiso 1 1 calc R . .
C80 C 0.5724(2) 0.4664(2) 0.8551(4) 0.0621(18) Uani 1 1 d . . .
H80 H 0.5990 0.4633 0.8545 0.074 Uiso 1 1 calc R . .
C81 C 0.5563(2) 0.5078(2) 0.8561(4) 0.0551(16) Uani 1 1 d . . .
H81 H 0.5720 0.5330 0.8562 0.066 Uiso 1 1 calc R . .
C82 C 0.44851(18) 0.56009(17) 0.8630(3) 0.0429(13) Uani 1 1 d . . .
C83 C 0.4152(2) 0.5589(2) 0.7948(4) 0.0546(15) Uani 1 1 d . . .
H83 H 0.4187 0.5644 0.7479 0.065 Uiso 1 1 calc R . .
C84 C 0.3767(2) 0.5499(2) 0.7944(4) 0.0652(18) Uani 1 1 d . . .
H84 H 0.3541 0.5478 0.7471 0.078 Uiso 1 1 calc R . .
C85 C 0.3711(2) 0.5438(2) 0.8629(4) 0.0630(18) Uani 1 1 d . . .
H85 H 0.3447 0.5380 0.8627 0.076 Uiso 1 1 calc R . .
C86 C 0.4038(2) 0.5462(2) 0.9306(4) 0.0579(17) Uani 1 1 d . . .
H86 H 0.3998 0.5425 0.9776 0.069 Uiso 1 1 calc R . .
C87 C 0.4425(2) 0.5541(2) 0.9316(4) 0.0522(15) Uani 1 1 d . . .
H87 H 0.4650 0.5554 0.9790 0.063 Uiso 1 1 calc R . .
C88 C 0.53009(17) 0.58739(17) 0.9545(3) 0.0388(12) Uani 1 1 d . . .
C89 C 0.55405(18) 0.55951(19) 1.0132(3) 0.0466(14) Uani 1 1 d . . .
H89 H 0.5543 0.5290 1.0040 0.056 Uiso 1 1 calc R . .
C90 C 0.5773(2) 0.5762(2) 1.0844(3) 0.0525(15) Uani 1 1 d . . .
H90 H 0.5936 0.5572 1.1239 0.063 Uiso 1 1 calc R . .
C91 C 0.5771(2) 0.6205(2) 1.0984(3) 0.0511(15) Uani 1 1 d . . .
H91 H 0.5929 0.6316 1.1477 0.061 Uiso 1 1 calc R . .
C92 C 0.5543(2) 0.6485(2) 1.0424(4) 0.0527(15) Uani 1 1 d . . .
H92 H 0.5546 0.6790 1.0522 0.063 Uiso 1 1 calc R . .
C93 C 0.5304(2) 0.63169(19) 0.9698(3) 0.0502(15) Uani 1 1 d . . .
H93 H 0.5143 0.6510 0.9307 0.060 Uiso 1 1 calc R . .
N1 N 0.3092(13) 0.7185(8) 1.122(2) 0.401(17) Uiso 1 1 d D U .
O1 O 0.3187(7) 0.7637(9) 1.1309(14) 0.357(11) Uiso 1 1 d D U .
O2 O 0.3209(8) 0.6783(9) 1.1618(14) 0.361(11) Uiso 1 1 d D U .
O3 O 0.2768(14) 0.7154(13) 1.049(2) 0.57(3) Uiso 1 1 d D U .
O4 O 0.2992(7) 0.5596(7) 0.9475(13) 0.182(8) Uiso 0.5 1 d . . .
O1W O 0.2504(10) 0.5370(11) 0.7707(19) 0.258(13) Uiso 0.5 1 d . . .
C21' C 0.3114(8) 0.7558(8) 0.8812(16) 0.117(7) Uiso 0.5 1 d . . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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
Ag2 Ag1 Ag2 59.186(18) 2_656 .
Ag3 Ag1 Ag2 58.603(13) 2_656 .
Ag3 Ag1 Ag2 58.604(13) . 2_656
Ag3 Ag1 Ag2 59.162(14) 2_656 2_656
Ag3 Ag1 Ag2 59.162(14) . .
Ag3 Ag1 Ag3 107.07(2) . 2_656
C15 Ag1 Ag2 109.24(13) . 2_656
C15 Ag1 Ag2 68.54(14) . .
C15 Ag1 Ag2 68.54(14) 2_656 2_656
C15 Ag1 Ag2 109.24(13) 2_656 .
C15 Ag1 Ag3 53.90(13) . 2_656
C15 Ag1 Ag3 124.36(14) . .
C15 Ag1 Ag3 53.90(13) 2_656 .
C15 Ag1 Ag3 124.35(14) 2_656 2_656
C15 Ag1 C15 177.6(3) 2_656 .
Ag2 Ag2 Ag1 60.406(9) 2_656 .
Ag3 Ag2 Ag1 59.652(11) 2_656 .
Ag3 Ag2 Ag1 59.383(10) . .
Ag3 Ag2 Ag2 59.089(13) . 2_656
Ag3 Ag2 Ag2 59.929(15) 2_656 2_656
Ag3 Ag2 Ag3 108.107(16) 2_656 .
C1 Ag2 Ag1 71.39(14) . .
C1 Ag2 Ag2 110.50(13) . 2_656
C1 Ag2 Ag3 53.98(13) . .
C1 Ag2 Ag3 127.92(14) . 2_656
C1 Ag2 C8 178.44(19) . .
C8 Ag2 Ag1 110.16(13) . .
C8 Ag2 Ag2 70.69(14) . 2_656
C8 Ag2 Ag3 53.47(14) . 2_656
C8 Ag2 Ag3 126.82(14) . .
Ag2 Ag3 Ag1 61.744(13) 2_656 .
Ag2 Ag3 Ag1 61.455(13) . .
Ag2 Ag3 Ag2 60.981(15) 2_656 .
P1 Ag3 Ag1 142.86(4) . .
P1 Ag3 Ag2 143.30(4) . 2_656
P1 Ag3 Ag2 145.46(4) . .
P1 Ag3 C1 113.29(12) . .
P1 Ag3 C8 112.24(13) . 2_656
P1 Ag3 C15 111.99(12) . 2_656
C1 Ag3 Ag1 68.25(11) . .
C1 Ag3 Ag2 101.15(12) . 2_656
C1 Ag3 Ag2 42.23(12) . .
C1 Ag3 C15 107.74(17) . 2_656
C8 Ag3 Ag1 102.14(13) 2_656 .
C8 Ag3 Ag2 67.46(12) 2_656 .
C8 Ag3 Ag2 42.84(13) 2_656 2_656
C8 Ag3 C1 105.50(17) 2_656 .
C8 Ag3 C15 105.54(17) 2_656 2_656
C15 Ag3 Ag1 42.22(12) 2_656 .
C15 Ag3 Ag2 100.57(12) 2_656 .
C15 Ag3 Ag2 66.34(12) 2_656 2_656
P2 Ag4 C1 124.65(12) . .
P2 Ag4 C15 100.86(11) . .
P2 Ag4 C16 103.98(12) . .
P3 Ag4 P2 116.36(5) . .
P3 Ag4 C1 102.75(12) . .
P3 Ag4 C15 127.34(12) . .
P3 Ag4 C16 105.27(12) . .
C1 Ag4 C15 82.54(15) . .
C1 Ag4 C16 101.41(16) . .
C15 Ag4 C16 25.99(15) . .
P4 Ag5 P4 111.75(7) . 2_656
P4 Ag5 C8 102.72(11) . .
P4 Ag5 C8 102.72(11) 2_656 2_656
P4 Ag5 C8 126.41(12) 2_656 .
P4 Ag5 C8 126.41(13) . 2_656
C8 Ag5 C8 87.0(2) . 2_656
C22 P1 Ag3 113.16(17) . .
C22 P1 C34 103.7(2) . .
C28 P1 Ag3 115.31(18) . .
C28 P1 C22 104.6(2) . .
C28 P1 C34 103.8(2) . .
C34 P1 Ag3 114.97(17) . .
C40 P2 Ag4 111.26(18) . .
C46 P2 Ag4 116.95(18) . .
C46 P2 C40 102.7(2) . .
C52 P2 Ag4 116.30(16) . .
C52 P2 C40 104.3(2) . .
C52 P2 C46 103.7(2) . .
C58 P3 Ag4 111.7(2) . .
C64 P3 Ag4 120.93(18) . .
C64 P3 C58 104.4(3) . .
C70 P3 Ag4 111.74(19) . .
C70 P3 C58 104.2(3) . .
C70 P3 C64 102.2(3) . .
C76 P4 Ag5 112.76(17) . .
C82 P4 Ag5 114.74(18) . .
C82 P4 C76 103.6(3) . .
C88 P4 Ag5 116.15(17) . .
C88 P4 C76 103.6(2) . .
C88 P4 C82 104.6(2) . .
Ag2 C1 Ag3 83.79(17) . .
Ag2 C1 Ag4 96.39(19) . .
Ag3 C1 Ag4 140.4(2) . .
C2 C1 Ag2 175.1(4) . .
C2 C1 Ag3 93.5(4) . .
C2 C1 Ag4 83.1(3) . .
C1 C2 C3 179.0(6) . .
C4 C3 C2 178.4(7) . .
C3 C4 C5 177.8(8) . .
C4 C5 H5 103.9 . .
C4 C5 C7 110.2(8) . .
C6 C5 C4 114.3(7) . .
C6 C5 H5 103.9 . .
C6 C5 C7 118.7(8) . .
C7 C5 H5 103.9 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
Ag2 C8 Ag3 83.69(18) . 2_656
Ag2 C8 Ag5 95.12(19) . .
Ag3 C8 Ag5 137.5(2) 2_656 .
C9 C8 Ag2 175.0(4) . .
C9 C8 Ag3 94.9(4) . 2_656
C9 C8 Ag5 82.7(3) . .
C8 C9 C10 177.0(6) . .
C11 C10 C9 178.0(7) . .
C10 C11 C12 175.9(8) . .
C11 C12 H12 106.1 . .
C11 C12 C14 108.9(7) . .
C13 C12 C11 113.4(7) . .
C13 C12 H12 106.1 . .
C13 C12 C14 115.4(8) . .
C14 C12 H12 106.1 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Ag1 C15 Ag3 83.88(16) . 2_656
Ag1 C15 Ag4 99.65(19) . .
Ag3 C15 Ag4 136.6(2) 2_656 .
C16 C15 Ag1 175.4(5) . .
C16 C15 Ag3 96.1(4) . 2_656
C16 C15 Ag4 77.2(3) . .
C15 C16 Ag4 76.9(3) . .
C15 C16 C17 177.0(6) . .
C17 C16 Ag4 105.5(4) . .
C18 C17 C16 177.6(8) . .
C17 C18 C19 167.3(10) . .
C17 C18 C19' 160.4(11) . .
C19 C18 C19' 31.9(8) . .
C18 C19 C20 108.5(11) . .
C18 C19 C21 104.9(11) . .
C19' C19 C18 78(2) . .
C19' C19 C20 76(2) . .
C19' C19 C21 55(2) . .
C19' C19 C21' 89(2) . .
C20 C19 C21 111.0(12) . .
C21' C19 C18 116.6(15) . .
C21' C19 C20 128.2(15) . .
C21' C19 C21 34.6(12) . .
C18 C19' C20 104.3(15) . .
C18 C19' C21' 101.0(17) . .
C19 C19' C18 70(2) . .
C19 C19' C20 73(2) . .
C19 C19' C21 94(2) . .
C19 C19' C21' 58(2) . .
C20 C19' C21' 111.4(17) . .
C21 C19' C18 117.7(18) . .
C21 C19' C20 128.1(17) . .
C21 C19' C21' 35.2(12) . .
C19 C20 C19' 31.2(8) . .
C19' C21 C19 31.7(11) . .
C21' C21 C19 57(2) . .
C21' C21 C19' 89(2) . .
C23 C22 P1 119.2(4) . .
C27 C22 P1 122.7(4) . .
C27 C22 C23 118.1(5) . .
C22 C23 H23 119.3 . .
C24 C23 C22 121.4(6) . .
C24 C23 H23 119.3 . .
C23 C24 H24 120.3 . .
C23 C24 C25 119.4(6) . .
C25 C24 H24 120.3 . .
C24 C25 H25 119.8 . .
C26 C25 C24 120.4(6) . .
C26 C25 H25 119.8 . .
C25 C26 H26 120.3 . .
C25 C26 C27 119.4(6) . .
C27 C26 H26 120.3 . .
C22 C27 H27 119.4 . .
C26 C27 C22 121.2(6) . .
C26 C27 H27 119.4 . .
C29 C28 P1 119.1(4) . .
C33 C28 P1 122.7(4) . .
C33 C28 C29 118.2(5) . .
C28 C29 H29 119.9 . .
C30 C29 C28 120.3(6) . .
C30 C29 H29 119.9 . .
C29 C30 H30 119.6 . .
C31 C30 C29 120.9(6) . .
C31 C30 H30 119.6 . .
C30 C31 H31 120.3 . .
C30 C31 C32 119.5(6) . .
C32 C31 H31 120.3 . .
C31 C32 H32 120.1 . .
C31 C32 C33 119.8(6) . .
C33 C32 H32 120.1 . .
C28 C33 C32 121.4(5) . .
C28 C33 H33 119.3 . .
C32 C33 H33 119.3 . .
C35 C34 P1 122.3(4) . .
C35 C34 C39 119.2(5) . .
C39 C34 P1 118.4(4) . .
C34 C35 H35 119.9 . .
C36 C35 C34 120.2(5) . .
C36 C35 H35 119.9 . .
C35 C36 H36 119.7 . .
C37 C36 C35 120.6(6) . .
C37 C36 H36 119.7 . .
C36 C37 H37 120.2 . .
C36 C37 C38 119.7(6) . .
C38 C37 H37 120.2 . .
C37 C38 H38 119.6 . .
C37 C38 C39 120.8(6) . .
C39 C38 H38 119.6 . .
C34 C39 H39 120.3 . .
C38 C39 C34 119.5(5) . .
C38 C39 H39 120.3 . .
C41 C40 P2 117.5(4) . .
C41 C40 C45 118.6(6) . .
C45 C40 P2 123.8(5) . .
C40 C41 H41 120.1 . .
C40 C41 C42 119.8(6) . .
C42 C41 H41 120.1 . .
C41 C42 H42 119.4 . .
C43 C42 C41 121.2(7) . .
C43 C42 H42 119.4 . .
C42 C43 H43 120.6 . .
C44 C43 C42 118.7(7) . .
C44 C43 H43 120.6 . .
C43 C44 H44 119.3 . .
C43 C44 C45 121.4(6) . .
C45 C44 H44 119.3 . .
C40 C45 H45 119.9 . .
C44 C45 C40 120.3(6) . .
C44 C45 H45 119.9 . .
C47 C46 P2 123.8(4) . .
C47 C46 C51 118.1(5) . .
C51 C46 P2 118.1(5) . .
C46 C47 H47 120.0 . .
C46 C47 C48 120.1(5) . .
C48 C47 H47 120.0 . .
C47 C48 H48 119.5 . .
C49 C48 C47 121.0(6) . .
C49 C48 H48 119.5 . .
C48 C49 H49 120.4 . .
C48 C49 C50 119.2(6) . .
C50 C49 H49 120.4 . .
C49 C50 H50 119.1 . .
C49 C50 C51 121.8(6) . .
C51 C50 H50 119.1 . .
C46 C51 H51 120.1 . .
C50 C51 C46 119.8(6) . .
C50 C51 H51 120.1 . .
C53 C52 P2 118.6(4) . .
C53 C52 C57 118.7(5) . .
C57 C52 P2 122.7(4) . .
C52 C53 H53 119.7 . .
C54 C53 C52 120.6(5) . .
C54 C53 H53 119.7 . .
C53 C54 H54 119.8 . .
C53 C54 C55 120.4(6) . .
C55 C54 H54 119.8 . .
C54 C55 H55 120.3 . .
C56 C55 C54 119.4(6) . .
C56 C55 H55 120.3 . .
C55 C56 H56 119.5 . .
C55 C56 C57 121.0(6) . .
C57 C56 H56 119.5 . .
C52 C57 H57 120.1 . .
C56 C57 C52 119.8(5) . .
C56 C57 H57 120.1 . .
C59 C58 P3 117.7(5) . .
C59 C58 C63 119.3(6) . .
C63 C58 P3 123.0(5) . .
C58 C59 H59 119.4 . .
C58 C59 C60 121.2(6) . .
C60 C59 H59 119.4 . .
C59 C60 H60 120.7 . .
C61 C60 C59 118.5(7) . .
C61 C60 H60 120.7 . .
C60 C61 H61 119.9 . .
C62 C61 C60 120.1(7) . .
C62 C61 H61 119.9 . .
C61 C62 H62 119.3 . .
C61 C62 C63 121.5(7) . .
C63 C62 H62 119.3 . .
C58 C63 H63 120.4 . .
C62 C63 C58 119.3(7) . .
C62 C63 H63 120.4 . .
C65 C64 P3 118.1(4) . .
C69 C64 P3 123.1(5) . .
C69 C64 C65 118.7(6) . .
C64 C65 H65 120.0 . .
C66 C65 C64 120.0(5) . .
C66 C65 H65 120.0 . .
C65 C66 H66 119.5 . .
C67 C66 C65 121.0(6) . .
C67 C66 H66 119.5 . .
C66 C67 H67 120.3 . .
C68 C67 C66 119.4(6) . .
C68 C67 H67 120.3 . .
C67 C68 H68 119.8 . .
C67 C68 C69 120.4(6) . .
C69 C68 H68 119.8 . .
C64 C69 C68 120.4(6) . .
C64 C69 H69 119.8 . .
C68 C69 H69 119.8 . .
C71 C70 P3 123.5(5) . .
C71 C70 C75 119.1(5) . .
C75 C70 P3 117.4(4) . .
C70 C71 H71 120.6 . .
C72 C71 C70 118.9(6) . .
C72 C71 H71 120.6 . .
C71 C72 H72 119.1 . .
C73 C72 C71 121.8(6) . .
C73 C72 H72 119.1 . .
C72 C73 H73 119.8 . .
C72 C73 C74 120.3(7) . .
C74 C73 H73 119.8 . .
C73 C74 H74 120.6 . .
C73 C74 C75 118.7(7) . .
C75 C74 H74 120.6 . .
C70 C75 C74 121.1(6) . .
C70 C75 H75 119.4 . .
C74 C75 H75 119.4 . .
C77 C76 P4 123.7(5) . .
C77 C76 C81 118.8(6) . .
C81 C76 P4 117.5(4) . .
C76 C77 H77 119.4 . .
C78 C77 C76 121.2(7) . .
C78 C77 H77 119.4 . .
C77 C78 H78 120.1 . .
C77 C78 C79 119.9(7) . .
C79 C78 H78 120.1 . .
C78 C79 H79 120.0 . .
C78 C79 C80 120.0(6) . .
C80 C79 H79 120.0 . .
C79 C80 H80 120.3 . .
C79 C80 C81 119.5(7) . .
C81 C80 H80 120.3 . .
C76 C81 C80 120.5(6) . .
C76 C81 H81 119.7 . .
C80 C81 H81 119.7 . .
C83 C82 P4 118.5(4) . .
C83 C82 C87 118.9(6) . .
C87 C82 P4 122.5(5) . .
C82 C83 H83 119.8 . .
C82 C83 C84 120.5(6) . .
C84 C83 H83 119.8 . .
C83 C84 H84 120.0 . .
C85 C84 C83 120.0(7) . .
C85 C84 H84 120.0 . .
C84 C85 H85 120.2 . .
C86 C85 C84 119.7(6) . .
C86 C85 H85 120.2 . .
C85 C86 H86 119.6 . .
C85 C86 C87 120.7(6) . .
C87 C86 H86 119.6 . .
C82 C87 H87 120.0 . .
C86 C87 C82 120.1(6) . .
C86 C87 H87 120.0 . .
C89 C88 P4 123.1(4) . .
C93 C88 P4 118.5(4) . .
C93 C88 C89 118.4(5) . .
C88 C89 H89 119.9 . .
C90 C89 C88 120.3(5) . .
C90 C89 H89 119.9 . .
C89 C90 H90 119.9 . .
C91 C90 C89 120.3(6) . .
C91 C90 H90 119.9 . .
C90 C91 H91 119.6 . .
C92 C91 C90 120.9(6) . .
C92 C91 H91 119.6 . .
C91 C92 H92 120.4 . .
C91 C92 C93 119.2(6) . .
C93 C92 H92 120.4 . .
C88 C93 C92 121.0(5) . .
C88 C93 H93 119.5 . .
C92 C93 H93 119.5 . .
O1 N1 O3 104(3) . .
O2 N1 O1 141(4) . .
O2 N1 O3 115(3) . .
C19 C21' C19' 32.2(11) . .
C21 C21' C19 88(2) . .
C21 C21' C19' 56(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 Ag2 3.1639(6) .
Ag1 Ag2 3.1638(6) 2_656
Ag1 Ag3 3.0996(5) .
Ag1 Ag3 3.0997(5) 2_656
Ag1 C15 2.095(5) .
Ag1 C15 2.095(5) 2_656
Ag2 Ag2 3.1248(8) 2_656
Ag2 Ag3 3.0659(6) 2_656
Ag2 Ag3 3.0925(6) .
Ag2 C1 2.091(5) .
Ag2 C8 2.097(6) .
Ag3 Ag2 3.0659(6) 2_656
Ag3 P1 2.4711(14) .
Ag3 C1 2.516(5) .
Ag3 C8 2.479(5) 2_656
Ag3 C15 2.519(5) 2_656
Ag4 P2 2.5263(14) .
Ag4 P3 2.5109(14) .
Ag4 C1 2.611(5) .
Ag4 C15 2.700(5) .
Ag4 C16 2.704(5) .
Ag5 P4 2.5013(14) .
Ag5 P4 2.5013(14) 2_656
Ag5 C8 2.587(5) .
Ag5 C8 2.587(5) 2_656
P1 C22 1.821(5) .
P1 C28 1.820(5) .
P1 C34 1.830(5) .
P2 C40 1.833(6) .
P2 C46 1.825(5) .
P2 C52 1.816(5) .
P3 C58 1.831(7) .
P3 C64 1.828(6) .
P3 C70 1.824(6) .
P4 C76 1.833(6) .
P4 C82 1.828(6) .
P4 C88 1.809(6) .
C1 C2 1.219(7) .
C2 C3 1.390(8) .
C3 C4 1.190(8) .
C4 C5 1.466(10) .
C5 H5 1.0000 .
C5 C6 1.455(13) .
C5 C7 1.516(13) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 Ag3 2.479(5) 2_656
C8 C9 1.212(7) .
C9 C10 1.394(8) .
C10 C11 1.197(8) .
C11 C12 1.470(10) .
C12 H12 1.0000 .
C12 C13 1.442(11) .
C12 C14 1.552(12) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 Ag3 2.519(5) 2_656
C15 C16 1.215(7) .
C16 C17 1.377(8) .
C17 C18 1.193(9) .
C18 C19 1.502(15) .
C18 C19' 1.56(2) .
C19 C19' 0.84(2) .
C19 C20 1.553(18) .
C19 C21 1.60(2) .
C19 C21' 1.35(3) .
C19' C20 1.58(2) .
C19' C21 1.31(3) .
C19' C21' 1.58(3) .
C21 C21' 0.91(3) .
C22 C23 1.388(8) .
C22 C27 1.387(8) .
C23 H23 0.9500 .
C23 C24 1.367(8) .
C24 H24 0.9500 .
C24 C25 1.397(9) .
C25 H25 0.9500 .
C25 C26 1.365(9) .
C26 H26 0.9500 .
C26 C27 1.386(8) .
C27 H27 0.9500 .
C28 C29 1.398(8) .
C28 C33 1.381(8) .
C29 H29 0.9500 .
C29 C30 1.384(8) .
C30 H30 0.9500 .
C30 C31 1.376(10) .
C31 H31 0.9500 .
C31 C32 1.382(9) .
C32 H32 0.9500 .
C32 C33 1.389(8) .
C33 H33 0.9500 .
C34 C35 1.386(8) .
C34 C39 1.394(8) .
C35 H35 0.9500 .
C35 C36 1.384(8) .
C36 H36 0.9500 .
C36 C37 1.366(9) .
C37 H37 0.9500 .
C37 C38 1.379(9) .
C38 H38 0.9500 .
C38 C39 1.384(8) .
C39 H39 0.9500 .
C40 C41 1.382(8) .
C40 C45 1.394(8) .
C41 H41 0.9500 .
C41 C42 1.391(9) .
C42 H42 0.9500 .
C42 C43 1.372(10) .
C43 H43 0.9500 .
C43 C44 1.367(10) .
C44 H44 0.9500 .
C44 C45 1.374(9) .
C45 H45 0.9500 .
C46 C47 1.391(8) .
C46 C51 1.405(8) .
C47 H47 0.9500 .
C47 C48 1.395(8) .
C48 H48 0.9500 .
C48 C49 1.358(9) .
C49 H49 0.9500 .
C49 C50 1.366(10) .
C50 H50 0.9500 .
C50 C51 1.372(9) .
C51 H51 0.9500 .
C52 C53 1.387(7) .
C52 C57 1.397(7) .
C53 H53 0.9500 .
C53 C54 1.375(8) .
C54 H54 0.9500 .
C54 C55 1.380(9) .
C55 H55 0.9500 .
C55 C56 1.369(9) .
C56 H56 0.9500 .
C56 C57 1.379(8) .
C57 H57 0.9500 .
C58 C59 1.386(9) .
C58 C63 1.399(8) .
C59 H59 0.9500 .
C59 C60 1.399(9) .
C60 H60 0.9500 .
C60 C61 1.395(10) .
C61 H61 0.9500 .
C61 C62 1.375(11) .
C62 H62 0.9500 .
C62 C63 1.380(10) .
C63 H63 0.9500 .
C64 C65 1.388(8) .
C64 C69 1.375(8) .
C65 H65 0.9500 .
C65 C66 1.373(8) .
C66 H66 0.9500 .
C66 C67 1.368(9) .
C67 H67 0.9500 .
C67 C68 1.364(10) .
C68 H68 0.9500 .
C68 C69 1.384(10) .
C69 H69 0.9500 .
C70 C71 1.391(8) .
C70 C75 1.393(9) .
C71 H71 0.9500 .
C71 C72 1.389(9) .
C72 H72 0.9500 .
C72 C73 1.361(11) .
C73 H73 0.9500 .
C73 C74 1.381(10) .
C74 H74 0.9500 .
C74 C75 1.395(9) .
C75 H75 0.9500 .
C76 C77 1.375(8) .
C76 C81 1.386(9) .
C77 H77 0.9500 .
C77 C78 1.374(9) .
C78 H78 0.9500 .
C78 C79 1.378(11) .
C79 H79 0.9500 .
C79 C80 1.381(10) .
C80 H80 0.9500 .
C80 C81 1.389(9) .
C81 H81 0.9500 .
C82 C83 1.380(9) .
C82 C87 1.394(8) .
C83 H83 0.9500 .
C83 C84 1.387(10) .
C84 H84 0.9500 .
C84 C85 1.385(10) .
C85 H85 0.9500 .
C85 C86 1.366(10) .
C86 H86 0.9500 .
C86 C87 1.385(9) .
C87 H87 0.9500 .
C88 C89 1.402(8) .
C88 C93 1.384(8) .
C89 H89 0.9500 .
C89 C90 1.382(8) .
C90 H90 0.9500 .
C90 C91 1.379(8) .
C91 H91 0.9500 .
C91 C92 1.363(9) .
C92 H92 0.9500 .
C92 C93 1.407(9) .
C93 H93 0.9500 .
N1 O1 1.420(10) .
N1 O2 1.417(10) .
N1 O3 1.422(10) .
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
Ag3 P1 C22 C23 42.6(5) .
Ag3 P1 C22 C27 -136.0(4) .
Ag3 P1 C28 C29 38.9(5) .
Ag3 P1 C28 C33 -139.5(4) .
Ag3 P1 C34 C35 -137.0(4) .
Ag3 P1 C34 C39 41.7(5) .
Ag3 C15 C16 Ag4 136.52(19) 2_656
Ag4 P2 C40 C41 -52.7(5) .
Ag4 P2 C40 C45 125.1(5) .
Ag4 P2 C46 C47 142.8(4) .
Ag4 P2 C46 C51 -40.1(5) .
Ag4 P2 C52 C53 -22.9(5) .
Ag4 P2 C52 C57 158.1(4) .
Ag4 P3 C58 C59 26.4(5) .
Ag4 P3 C58 C63 -151.3(4) .
Ag4 P3 C64 C65 33.4(6) .
Ag4 P3 C64 C69 -150.2(5) .
Ag4 P3 C70 C71 -140.9(5) .
Ag4 P3 C70 C75 40.8(5) .
Ag5 P4 C76 C77 -122.5(5) .
Ag5 P4 C76 C81 57.0(5) .
Ag5 P4 C82 C83 31.5(5) .
Ag5 P4 C82 C87 -150.0(4) .
Ag5 P4 C88 C89 -138.0(4) .
Ag5 P4 C88 C93 41.6(5) .
P1 C22 C23 C24 -179.8(5) .
P1 C22 C27 C26 179.2(4) .
P1 C28 C29 C30 179.3(5) .
P1 C28 C33 C32 178.6(5) .
P1 C34 C35 C36 179.5(4) .
P1 C34 C39 C38 -179.9(5) .
P2 C40 C41 C42 177.4(5) .
P2 C40 C45 C44 -176.3(5) .
P2 C46 C47 C48 177.5(4) .
P2 C46 C51 C50 -176.4(5) .
P2 C52 C53 C54 -177.9(4) .
P2 C52 C57 C56 178.0(5) .
P3 C58 C59 C60 -179.6(5) .
P3 C58 C63 C62 179.7(5) .
P3 C64 C65 C66 177.1(5) .
P3 C64 C69 C68 -178.2(7) .
P3 C70 C71 C72 -177.7(6) .
P3 C70 C75 C74 177.4(5) .
P4 C76 C77 C78 -179.9(5) .
P4 C76 C81 C80 179.3(5) .
P4 C82 C83 C84 175.6(5) .
P4 C82 C87 C86 -177.3(5) .
P4 C88 C89 C90 179.6(5) .
P4 C88 C93 C92 -179.4(5) .
C17 C18 C19 C19' 169(4) .
C17 C18 C19 C20 98(4) .
C17 C18 C19 C21 -143(4) .
C17 C18 C19 C21' -108(4) .
C17 C18 C19' C19 -173(3) .
C17 C18 C19' C20 -108(3) .
C17 C18 C19' C21 104(3) .
C17 C18 C19' C21' 137(3) .
C18 C19 C19' C20 -112.8(9) .
C18 C19 C19' C21 118.2(15) .
C18 C19 C19' C21' 117.4(14) .
C18 C19 C20 C19' 72(2) .
C18 C19 C21 C19' -63(2) .
C18 C19 C21 C21' 115(2) .
C18 C19 C21' C19' -76(2) .
C18 C19 C21' C21 -77(3) .
C18 C19' C20 C19 -63.5(19) .
C18 C19' C21 C19 69(2) .
C18 C19' C21 C21' 68(3) .
C18 C19' C21' C19 58.3(19) .
C18 C19' C21' C21 -123(2) .
C19 C18 C19' C20 65(2) .
C19 C18 C19' C21 -83(3) .
C19 C18 C19' C21' -50.4(19) .
C19 C19' C21 C21' -1(3) .
C19 C19' C21' C21 179(3) .
C19 C21 C21' C19' -0.8(18) .
C19' C18 C19 C20 -71(2) .
C19' C18 C19 C21 48(2) .
C19' C18 C19 C21' 83(3) .
C19' C19 C21 C21' 179(3) .
C19' C19 C21' C21 -1(3) .
C19' C21 C21' C19 0.8(18) .
C20 C19 C19' C18 112.8(9) .
C20 C19 C19' C21 -129.0(15) .
C20 C19 C19' C21' -129.8(14) .
C20 C19 C21 C19' 54(2) .
C20 C19 C21 C21' -128(2) .
C20 C19 C21' C19' 72(2) .
C20 C19 C21' C21 70(3) .
C20 C19' C21 C19 -71(2) .
C20 C19' C21 C21' -72(3) .
C20 C19' C21' C19 -52.0(19) .
C20 C19' C21' C21 127(3) .
C21 C19 C19' C18 -118.2(15) .
C21 C19 C19' C20 129.0(15) .
C21 C19 C19' C21' -0.8(19) .
C21 C19 C20 C19' -42.9(19) .
C21 C19 C21' C19' 1(3) .
C21 C19' C20 C19 81(3) .
C21 C19' C21' C19 -179(3) .
C22 P1 C28 C29 -86.0(5) .
C22 P1 C28 C33 95.5(5) .
C22 P1 C34 C35 -12.9(5) .
C22 P1 C34 C39 165.8(4) .
C22 C23 C24 C25 0.0(10) .
C23 C22 C27 C26 0.5(8) .
C23 C24 C25 C26 1.8(10) .
C24 C25 C26 C27 -2.4(10) .
C25 C26 C27 C22 1.2(9) .
C27 C22 C23 C24 -1.1(9) .
C28 P1 C22 C23 168.8(4) .
C28 P1 C22 C27 -9.8(5) .
C28 P1 C34 C35 96.2(5) .
C28 P1 C34 C39 -85.1(5) .
C28 C29 C30 C31 2.2(11) .
C29 C28 C33 C32 0.2(8) .
C29 C30 C31 C32 -0.1(11) .
C30 C31 C32 C33 -1.9(10) .
C31 C32 C33 C28 1.9(9) .
C33 C28 C29 C30 -2.2(9) .
C34 P1 C22 C23 -82.7(5) .
C34 P1 C22 C27 98.7(5) .
C34 P1 C28 C29 165.6(5) .
C34 P1 C28 C33 -12.9(5) .
C34 C35 C36 C37 -0.1(9) .
C35 C34 C39 C38 -1.2(9) .
C35 C36 C37 C38 -0.2(10) .
C36 C37 C38 C39 -0.1(10) .
C37 C38 C39 C34 0.8(10) .
C39 C34 C35 C36 0.8(8) .
C40 P2 C46 C47 -95.1(5) .
C40 P2 C46 C51 82.0(5) .
C40 P2 C52 C53 -145.8(4) .
C40 P2 C52 C57 35.2(5) .
C40 C41 C42 C43 -0.7(11) .
C41 C40 C45 C44 1.6(9) .
C41 C42 C43 C44 0.8(12) .
C42 C43 C44 C45 0.2(11) .
C43 C44 C45 C40 -1.4(10) .
C45 C40 C41 C42 -0.6(9) .
C46 P2 C40 C41 -178.6(5) .
C46 P2 C40 C45 -0.7(5) .
C46 P2 C52 C53 107.0(4) .
C46 P2 C52 C57 -72.0(5) .
C46 C47 C48 C49 -1.1(9) .
C47 C46 C51 C50 0.8(9) .
C47 C48 C49 C50 0.5(10) .
C48 C49 C50 C51 0.8(10) .
C49 C50 C51 C46 -1.5(10) .
C51 C46 C47 C48 0.4(8) .
C52 P2 C40 C41 73.4(5) .
C52 P2 C40 C45 -108.7(5) .
C52 P2 C46 C47 13.3(5) .
C52 P2 C46 C51 -169.6(5) .
C52 C53 C54 C55 -0.1(9) .
C53 C52 C57 C56 -1.0(9) .
C53 C54 C55 C56 -1.2(10) .
C54 C55 C56 C57 1.3(11) .
C55 C56 C57 C52 -0.2(10) .
C57 C52 C53 C54 1.2(8) .
C58 P3 C64 C65 -93.4(5) .
C58 P3 C64 C69 83.0(6) .
C58 P3 C70 C71 -20.1(6) .
C58 P3 C70 C75 161.5(5) .
C58 C59 C60 C61 0.6(9) .
C59 C58 C63 C62 2.1(9) .
C59 C60 C61 C62 0.3(9) .
C60 C61 C62 C63 0.0(10) .
C61 C62 C63 C58 -1.2(10) .
C63 C58 C59 C60 -1.8(9) .
C64 P3 C58 C59 158.7(5) .
C64 P3 C58 C63 -19.0(6) .
C64 P3 C70 C71 88.4(6) .
C64 P3 C70 C75 -90.0(5) .
C64 C65 C66 C67 -0.1(10) .
C65 C64 C69 C68 -1.9(11) .
C65 C66 C67 C68 1.0(11) .
C66 C67 C68 C69 -2.3(13) .
C67 C68 C69 C64 2.8(13) .
C69 C64 C65 C66 0.6(9) .
C70 P3 C58 C59 -94.4(5) .
C70 P3 C58 C63 87.9(5) .
C70 P3 C64 C65 158.3(5) .
C70 P3 C64 C69 -25.3(7) .
C70 C71 C72 C73 0.4(12) .
C71 C70 C75 C74 -1.1(9) .
C71 C72 C73 C74 -0.9(12) .
C72 C73 C74 C75 0.5(11) .
C73 C74 C75 C70 0.5(10) .
C75 C70 C71 C72 0.6(9) .
C76 P4 C82 C83 -91.9(5) .
C76 P4 C82 C87 86.7(5) .
C76 P4 C88 C89 -13.8(5) .
C76 P4 C88 C93 165.8(5) .
C76 C77 C78 C79 1.1(10) .
C77 C76 C81 C80 -1.2(9) .
C77 C78 C79 C80 -2.3(11) .
C78 C79 C80 C81 1.7(11) .
C79 C80 C81 C76 0.1(10) .
C81 C76 C77 C78 0.7(9) .
C82 P4 C76 C77 2.2(5) .
C82 P4 C76 C81 -178.4(5) .
C82 P4 C88 C89 94.5(5) .
C82 P4 C88 C93 -85.9(5) .
C82 C83 C84 C85 2.8(10) .
C83 C82 C87 C86 1.3(9) .
C83 C84 C85 C86 -0.8(11) .
C84 C85 C86 C87 -0.9(10) .
C85 C86 C87 C82 0.7(10) .
C87 C82 C83 C84 -3.0(9) .
C88 P4 C76 C77 111.1(5) .
C88 P4 C76 C81 -69.4(5) .
C88 P4 C82 C83 159.9(5) .
C88 P4 C82 C87 -21.5(5) .
C88 C89 C90 C91 0.2(9) .
C89 C88 C93 C92 0.2(9) .
C89 C90 C91 C92 -0.7(10) .
C90 C91 C92 C93 0.9(9) .
C91 C92 C93 C88 -0.7(9) .
C93 C88 C89 C90 0.0(9) .
C21' C19 C19' C18 -117.4(14) .
C21' C19 C19' C20 129.8(13) .
C21' C19 C19' C21 0.8(19) .
C21' C19 C20 C19' -78(3) .
C21' C19 C21 C19' -179(3) .
C21' C19' C20 C19 44.7(18) .
C21' C19' C21 C19 1(3) .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.258 0.000 -0.408 833.9 245.2
2 0.242 0.500 -0.422 833.9 244.5
3 0.758 0.500 0.149 833.9 245.2
4 0.742 0.000 -0.022 833.9 244.5
