#------------------------------------------------------------------------------
#$Date: 2019-05-17 12:31:25 +0300 (Fri, 17 May 2019) $
#$Revision: 215241 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/27/7232797.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_7232797
loop_
_publ_author_name
'Aulakh, Jaspreet K.'
'Lobana, Tarlok S.'
'Sood, Henna'
'Arora, Daljit S.'
'Kaur, Raminderjit'
'Singh, Jatinder'
'Garcia-Santos, Isabel'
'Kaur, Manpreet'
'Jasinski, Jerry P.'
_publ_section_title
;
 Silver derivatives of multi-donor heterocyclic thioamides as
 antimicrobial/anticancer agents: unusual bio-activity against methicillin
 resistant S. aureus, S. epidermidis, and E. faecalis and human bone
 cancer MG63 cell line
;
_journal_issue                   27
_journal_name_full               'RSC Advances'
_journal_page_first              15470
_journal_paper_doi               10.1039/C9RA01804B
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C60 H52 Ag2 N8 P4 S2, 2(N O3), 2(H2 O)'
_chemical_formula_sum            'C60 H56 Ag2 N10 O8 P4 S2'
_chemical_formula_weight         1448.88
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-11-11 deposited with the CCDC.    2019-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.671(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.2895(7)
_cell_length_b                   13.2208(2)
_cell_length_c                   23.5888(7)
_cell_measurement_reflns_used    6324
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.3810
_cell_measurement_theta_min      3.5100
_cell_volume                     6407.1(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12856
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.464
_diffrn_reflns_theta_min         3.501
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.958
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.502
_exptl_crystal_description       prism
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         6067
_refine_ls_number_restraints     223
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0383
_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)+(0.0707P)²+2.9803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1101
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5309
_reflns_number_total             6067
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ra01804b2.cif
_cod_data_source_block           shelx
_cod_database_code               7232797
_shelx_shelxl_version_number     2018/3
_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.
;
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1A Ag 0.49567(2) 0.62594(2) 0.47731(2) 0.04198(8) Uani 1 1 d . . . . .
S1A S 0.52414(4) 0.75157(6) 0.58321(4) 0.04858(18) Uani 1 1 d . . . . .
P1A P 0.38645(3) 0.58046(5) 0.37921(3) 0.03333(15) Uani 1 1 d . . . . .
P2A P 0.38795(3) 0.41170(6) 0.46491(3) 0.03401(15) Uani 1 1 d . . . . .
N1A N 0.50168(13) 0.7990(2) 0.43332(14) 0.0492(6) Uani 1 1 d . . . . .
N2A N 0.53943(15) 0.9342(3) 0.41092(16) 0.0583(7) Uani 1 1 d . . . . .
H2A H 0.546939 0.974832 0.387919 0.096(19) Uiso 1 1 calc R . . . .
N3A N 0.59304(15) 1.0224(2) 0.52171(17) 0.0569(7) Uani 1 1 d . . . . .
N4A N 0.58138(13) 0.9307(2) 0.59953(15) 0.0481(6) Uani 1 1 d . . . . .
H4A H 0.589(2) 0.931(3) 0.640(2) 0.054(11) Uiso 1 1 d . . . . .
C1A C 0.50619(18) 0.8464(3) 0.38783(19) 0.0575(9) Uani 1 1 d . . . . .
H1A H 0.487965 0.821612 0.343119 0.069 Uiso 1 1 calc R U . . .
C2A C 0.55874(15) 0.9457(3) 0.47767(18) 0.0485(7) Uani 1 1 d . . . . .
C3A C 0.60263(18) 1.0103(3) 0.5815(2) 0.0560(8) Uani 1 1 d . . . . .
H3A H 0.626021 1.060324 0.614931 0.067 Uiso 1 1 calc R U . . .
C4A C 0.54715(14) 0.8501(2) 0.55696(17) 0.0433(7) Uani 1 1 d . . . . .
C5A C 0.53507(15) 0.8612(2) 0.49131(17) 0.0432(7) Uani 1 1 d . . . . .
C6A C 0.35190(13) 0.4556(2) 0.37573(14) 0.0377(6) Uani 1 1 d . . . . .
H6AA H 0.305030 0.460805 0.350452 0.045 Uiso 1 1 calc R U . . .
H6AB H 0.361201 0.407562 0.351514 0.045 Uiso 1 1 calc R U . . .
C7A C 0.38914(13) 0.5825(3) 0.30358(14) 0.0400(6) Uani 1 1 d . . . . .
C8A C 0.37909(17) 0.6722(3) 0.26842(18) 0.0539(8) Uani 1 1 d . . . . .
H8A H 0.365325 0.729505 0.279333 0.065 Uiso 1 1 calc R U . . .
C9A C 0.3895(2) 0.6769(4) 0.2169(2) 0.0723(12) Uani 1 1 d . . . . .
H9A H 0.382830 0.737381 0.193494 0.087 Uiso 1 1 calc R U . . .
C10A C 0.4097(2) 0.5927(5) 0.2002(2) 0.0810(14) Uani 1 1 d . . . . .
H10A H 0.416950 0.596323 0.165858 0.097 Uiso 1 1 calc R U . . .
C11A C 0.4193(2) 0.5024(4) 0.2348(2) 0.0713(11) Uani 1 1 d . . . . .
H11A H 0.432342 0.444986 0.223183 0.086 Uiso 1 1 calc R U . . .
C12A C 0.40960(17) 0.4978(3) 0.28635(18) 0.0534(8) Uani 1 1 d . . . . .
H12A H 0.416802 0.437260 0.309946 0.064 Uiso 1 1 calc R U . . .
C13A C 0.32224(13) 0.6691(2) 0.35816(15) 0.0377(6) Uani 1 1 d . . . . .
C14A C 0.25950(15) 0.6588(3) 0.29694(18) 0.0516(8) Uani 1 1 d . . . . .
H14A H 0.250135 0.606805 0.265820 0.062 Uiso 1 1 calc R U . . .
C15A C 0.21130(16) 0.7261(3) 0.2827(2) 0.0636(10) Uani 1 1 d . . . . .
H15A H 0.169544 0.719783 0.241766 0.076 Uiso 1 1 calc R U . . .
C16A C 0.22526(17) 0.8027(3) 0.3292(2) 0.0635(10) Uani 1 1 d . . . . .
H16A H 0.192834 0.848112 0.319299 0.076 Uiso 1 1 calc R U . . .
C17A C 0.28688(18) 0.8125(3) 0.3902(2) 0.0576(9) Uani 1 1 d . . . . .
H17A H 0.295749 0.863815 0.421506 0.069 Uiso 1 1 calc R U . . .
C18A C 0.33574(14) 0.7456(3) 0.40479(17) 0.0447(7) Uani 1 1 d . . . . .
H18A H 0.377385 0.752270 0.445815 0.054 Uiso 1 1 calc R U . . .
C19A C 0.34039(12) 0.3008(2) 0.45497(16) 0.0384(6) Uani 1 1 d . . . . .
C20A C 0.34319(17) 0.2682(3) 0.5125(2) 0.0530(8) Uani 1 1 d . . . . .
H20A H 0.366121 0.305965 0.553423 0.064 Uiso 1 1 calc R U . . .
C21A C 0.31201(19) 0.1797(3) 0.5095(2) 0.0616(9) Uani 1 1 d . . . . .
H21A H 0.313745 0.158667 0.548178 0.074 Uiso 1 1 calc R U . . .
C22A C 0.27868(19) 0.1234(3) 0.4494(3) 0.0626(10) Uani 1 1 d . . . . .
H22A H 0.258023 0.063865 0.447399 0.075 Uiso 1 1 calc R U . . .
C23A C 0.27580(18) 0.1546(3) 0.3924(2) 0.0620(10) Uani 1 1 d . . . . .
H23A H 0.253243 0.115974 0.351870 0.074 Uiso 1 1 calc R U . . .
C24A C 0.30609(15) 0.2433(3) 0.39427(18) 0.0502(8) Uani 1 1 d . . . . .
H24A H 0.303465 0.264156 0.355050 0.060 Uiso 1 1 calc R U . . .
C25A C 0.3627(3) 0.5051(5) 0.5023(3) 0.043(2) Uani 0.487(12) 1 d G U P A 1
C26A C 0.2992(3) 0.5307(6) 0.4768(4) 0.0484(16) Uani 0.487(12) 1 d G U P A 1
H26A H 0.264503 0.496580 0.438485 0.058 Uiso 0.487(12) 1 calc R U P A 1
C27A C 0.2875(4) 0.6073(6) 0.5085(5) 0.0555(17) Uani 0.487(12) 1 d G U P A 1
H27A H 0.244932 0.624400 0.491443 0.067 Uiso 0.487(12) 1 calc R U P A 1
C28A C 0.3393(5) 0.6583(5) 0.5658(5) 0.0570(17) Uani 0.487(12) 1 d G U P A 1
H28A H 0.331447 0.709513 0.587000 0.068 Uiso 0.487(12) 1 calc R U P A 1
C29A C 0.4029(4) 0.6327(6) 0.5913(4) 0.0568(17) Uani 0.487(12) 1 d G U P A 1
H29A H 0.437535 0.666809 0.629597 0.068 Uiso 0.487(12) 1 calc R U P A 1
C30A C 0.4146(3) 0.5561(6) 0.5596(3) 0.0485(16) Uani 0.487(12) 1 d G U P A 1
H30A H 0.457108 0.538991 0.576638 0.058 Uiso 0.487(12) 1 calc R U P A 1
C25B C 0.3613(3) 0.5062(5) 0.4982(3) 0.043(2) Uani 0.513(12) 1 d G U P A 2
C26B C 0.2945(3) 0.5197(6) 0.4619(3) 0.0521(17) Uani 0.513(12) 1 d G U P A 2
H26B H 0.265985 0.480228 0.422955 0.062 Uiso 0.513(12) 1 calc R U P A 2
C27B C 0.2704(3) 0.5922(6) 0.4840(5) 0.0572(17) Uani 0.513(12) 1 d G U P A 2
H27B H 0.225710 0.601284 0.459736 0.069 Uiso 0.513(12) 1 calc R U P A 2
C28B C 0.3131(5) 0.6512(5) 0.5422(5) 0.0546(16) Uani 0.513(12) 1 d G U P A 2
H28B H 0.296916 0.699748 0.556991 0.066 Uiso 0.513(12) 1 calc R U P A 2
C29B C 0.3799(4) 0.6377(5) 0.5785(4) 0.0602(19) Uani 0.513(12) 1 d G U P A 2
H29B H 0.408399 0.677156 0.617465 0.072 Uiso 0.513(12) 1 calc R U P A 2
C30B C 0.4040(3) 0.5652(6) 0.5564(3) 0.0535(18) Uani 0.513(12) 1 d G U P A 2
H30B H 0.448677 0.556100 0.580685 0.064 Uiso 0.513(12) 1 calc R U P A 2
O1 O 0.6546(3) 1.0613(5) 0.8186(2) 0.1323(19) Uani 1 1 d . . . . .
O2 O 0.6780(2) 1.0657(4) 0.7440(2) 0.1092(13) Uani 1 1 d . . . . .
O3 O 0.60004(18) 0.9707(4) 0.72639(18) 0.0911(11) Uani 1 1 d . . . . .
N1 N 0.6448(2) 1.0346(4) 0.7627(2) 0.0841(12) Uani 1 1 d . . . . .
O1WA O 0.5665(4) 1.0372(7) 0.3310(4) 0.138(3) Uani 0.716(12) 1 d D U P B 1
H1W1 H 0.6063(9) 1.037(6) 0.362(2) 0.206 Uiso 0.716(12) 1 d D U P B 1
H1W2 H 0.560(4) 1.097(3) 0.318(6) 0.206 Uiso 0.716(12) 1 d D U P B 1
O1WB O 0.5883(14) 1.1102(19) 0.3572(13) 0.155(6) Uani 0.284(12) 1 d D U P B 2
H1W3 H 0.575(4) 1.142(7) 0.321(2) 0.233 Uiso 0.284(12) 1 d D U P B 2
H1W4 H 0.572(3) 1.141(9) 0.374(3) 0.233 Uiso 0.284(12) 1 d D 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 0.0181 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P1A Ag1A P2A 143.54(3) . 5_666
P1A Ag1A N1A 97.98(6) . .
P2A Ag1A N1A 94.06(6) 5_666 .
P1A Ag1A S1A 124.79(3) . .
P2A Ag1A S1A 91.39(3) 5_666 .
N1A Ag1A S1A 77.27(7) . .
C4A S1A Ag1A 95.61(12) . .
C13A P1A C7A 105.06(14) . .
C13A P1A C6A 103.87(13) . .
C7A P1A C6A 104.82(14) . .
C13A P1A Ag1A 116.02(10) . .
C7A P1A Ag1A 104.95(9) . .
C6A P1A Ag1A 120.64(9) . .
C25B P2A C19A 103.2(3) . .
C25B P2A C6A 102.6(2) . .
C19A P2A C6A 104.93(13) . .
C19A P2A C25A 102.4(3) . .
C6A P2A C25A 105.0(2) . .
C19A P2A Ag1A 113.18(9) . 5_666
C6A P2A Ag1A 109.43(10) . 5_666
C25A P2A Ag1A 120.47(18) . 5_666
C1A N1A C5A 103.5(3) . .
C1A N1A Ag1A 145.0(3) . .
C5A N1A Ag1A 106.1(2) . .
C1A N2A C2A 106.4(3) . .
C3A N3A C2A 112.1(3) . .
C3A N4A C4A 124.7(3) . .
N1A C1A N2A 114.5(3) . .
N3A C2A N2A 127.9(3) . .
N3A C2A C5A 126.7(3) . .
N2A C2A C5A 105.4(3) . .
N3A C3A N4A 125.4(3) . .
N4A C4A C5A 111.5(3) . .
N4A C4A S1A 122.5(3) . .
C5A C4A S1A 126.0(3) . .
N1A C5A C2A 110.2(3) . .
N1A C5A C4A 130.2(3) . .
C2A C5A C4A 119.6(3) . .
P2A C6A P1A 109.03(14) . .
C8A C7A C12A 119.0(3) . .
C8A C7A P1A 120.0(3) . .
C12A C7A P1A 120.5(3) . .
C7A C8A C9A 120.0(4) . .
C10A C9A C8A 120.5(4) . .
C9A C10A C11A 119.7(4) . .
C12A C11A C10A 119.9(4) . .
C11A C12A C7A 120.8(4) . .
C18A C13A C14A 119.9(3) . .
C18A C13A P1A 119.1(2) . .
C14A C13A P1A 121.0(3) . .
C15A C14A C13A 119.9(4) . .
C16A C15A C14A 119.9(3) . .
C15A C16A C17A 120.6(3) . .
C16A C17A C18A 120.0(4) . .
C13A C18A C17A 119.8(3) . .
C20A C19A C24A 118.9(3) . .
C20A C19A P2A 118.1(3) . .
C24A C19A P2A 122.8(2) . .
C19A C20A C21A 120.6(4) . .
C22A C21A C20A 119.9(4) . .
C23A C22A C21A 120.0(3) . .
C22A C23A C24A 120.9(4) . .
C23A C24A C19A 119.8(4) . .
C26A C25A C30A 120.0 . .
C26A C25A P2A 126.4(3) . .
C30A C25A P2A 113.5(3) . .
C25A C26A C27A 120.0 . .
C26A C27A C28A 120.0 . .
C27A C28A C29A 120.0 . .
C30A C29A C28A 120.0 . .
C29A C30A C25A 120.0 . .
C26B C25B C30B 120.0 . .
C26B C25B P2A 116.8(3) . .
C30B C25B P2A 123.2(3) . .
C27B C26B C25B 120.0 . .
C28B C27B C26B 120.0 . .
C27B C28B C29B 120.0 . .
C30B C29B C28B 120.0 . .
C29B C30B C25B 120.0 . .
O2 N1 O1 122.1(6) . .
O2 N1 O3 120.7(5) . .
O1 N1 O3 117.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1A P1A 2.4273(6) .
Ag1A P2A 2.4677(7) 5_666
Ag1A N1A 2.553(3) .
Ag1A S1A 2.7239(9) .
S1A C4A 1.685(3) .
P1A C13A 1.821(3) .
P1A C7A 1.825(3) .
P1A C6A 1.848(3) .
P2A C25B 1.801(6) .
P2A C19A 1.823(3) .
P2A C6A 1.832(3) .
P2A C25A 1.835(6) .
N1A C1A 1.304(5) .
N1A C5A 1.383(4) .
N2A C1A 1.348(6) .
N2A C2A 1.358(5) .
N3A C3A 1.294(5) .
N3A C2A 1.345(5) .
N4A C3A 1.358(5) .
N4A C4A 1.371(4) .
C2A C5A 1.391(5) .
C4A C5A 1.400(5) .
C7A C8A 1.384(5) .
C7A C12A 1.390(5) .
C8A C9A 1.387(6) .
C9A C10A 1.375(8) .
C10A C11A 1.385(7) .
C11A C12A 1.375(6) .
C13A C18A 1.383(5) .
C13A C14A 1.396(4) .
C14A C15A 1.383(5) .
C15A C16A 1.378(6) .
C16A C17A 1.379(6) .
C17A C18A 1.389(5) .
C19A C20A 1.385(5) .
C19A C24A 1.390(5) .
C20A C21A 1.391(5) .
C21A C22A 1.372(7) .
C22A C23A 1.367(7) .
C23A C24A 1.386(5) .
C25A C26A 1.3900 .
C25A C30A 1.3900 .
C26A C27A 1.3900 .
C27A C28A 1.3900 .
C28A C29A 1.3900 .
C29A C30A 1.3900 .
C25B C26B 1.3900 .
C25B C30B 1.3900 .
C26B C27B 1.3900 .
C27B C28B 1.3900 .
C28B C29B 1.3900 .
C29B C30B 1.3900 .
O1 N1 1.242(6) .
O2 N1 1.224(7) .
O3 N1 1.264(6) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2A H2A O1WA^a 0.86 1.87 2.717(7) 167.4 . yes
N2A H2A O1WB^b 0.86 2.39 3.22(3) 163.1 . yes
N4A H4A O3 0.86(4) 1.96(5) 2.795(5) 164(4) . yes
C3A H3A O2 0.93 2.52 3.216(6) 132.1 . yes
C26B^b H26B^b O1 0.93 2.49 3.338(8) 151.5 8_465 yes
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
C5A N1A C1A N2A -0.2(4) .
Ag1A N1A C1A N2A -147.3(3) .
C2A N2A C1A N1A 0.2(5) .
C3A N3A C2A N2A 179.3(3) .
C3A N3A C2A C5A -0.2(5) .
C1A N2A C2A N3A -179.6(3) .
C1A N2A C2A C5A -0.1(4) .
C2A N3A C3A N4A 0.1(5) .
C4A N4A C3A N3A 1.0(6) .
C3A N4A C4A C5A -1.6(5) .
C3A N4A C4A S1A 178.0(3) .
Ag1A S1A C4A N4A -164.7(3) .
Ag1A S1A C4A C5A 14.8(3) .
C1A N1A C5A C2A 0.1(4) .
Ag1A N1A C5A C2A 161.2(2) .
C1A N1A C5A C4A -179.7(3) .
Ag1A N1A C5A C4A -18.6(4) .
N3A C2A C5A N1A 179.5(3) .
N2A C2A C5A N1A -0.1(4) .
N3A C2A C5A C4A -0.6(5) .
N2A C2A C5A C4A 179.8(3) .
N4A C4A C5A N1A -178.8(3) .
S1A C4A C5A N1A 1.6(5) .
N4A C4A C5A C2A 1.4(4) .
S1A C4A C5A C2A -178.2(2) .
C25B P2A C6A P1A 62.7(3) .
C19A P2A C6A P1A 170.23(15) .
C25A P2A C6A P1A 62.6(3) .
Ag1A P2A C6A P1A -68.03(15) 5_666
C13A P1A C6A P2A -102.98(16) .
C7A P1A C6A P2A 147.01(15) .
Ag1A P1A C6A P2A 29.19(19) .
C13A P1A C7A C8A 37.0(3) .
C6A P1A C7A C8A 146.1(2) .
Ag1A P1A C7A C8A -85.8(2) .
C13A P1A C7A C12A -151.5(2) .
C6A P1A C7A C12A -42.4(3) .
Ag1A P1A C7A C12A 85.6(2) .
C12A C7A C8A C9A -0.1(5) .
P1A C7A C8A C9A 171.5(3) .
C7A C8A C9A C10A 0.1(6) .
C8A C9A C10A C11A 0.4(7) .
C9A C10A C11A C12A -1.0(7) .
C10A C11A C12A C7A 1.1(6) .
C8A C7A C12A C11A -0.5(5) .
P1A C7A C12A C11A -172.1(3) .
C7A P1A C13A C18A -127.0(3) .
C6A P1A C13A C18A 123.1(3) .
Ag1A P1A C13A C18A -11.7(3) .
C7A P1A C13A C14A 54.9(3) .
C6A P1A C13A C14A -54.9(3) .
Ag1A P1A C13A C14A 170.3(2) .
C18A C13A C14A C15A 1.0(5) .
P1A C13A C14A C15A 179.0(3) .
C13A C14A C15A C16A -0.5(6) .
C14A C15A C16A C17A -0.4(7) .
C15A C16A C17A C18A 0.8(6) .
C14A C13A C18A C17A -0.6(5) .
P1A C13A C18A C17A -178.6(3) .
C16A C17A C18A C13A -0.3(6) .
C25B P2A C19A C20A -54.4(3) .
C6A P2A C19A C20A -161.6(3) .
C25A P2A C19A C20A -52.1(3) .
Ag1A P2A C19A C20A 79.2(3) 5_666
C25B P2A C19A C24A 131.0(3) .
C6A P2A C19A C24A 23.9(3) .
C25A P2A C19A C24A 133.4(3) .
Ag1A P2A C19A C24A -95.4(3) 5_666
C24A C19A C20A C21A -0.2(5) .
P2A C19A C20A C21A -175.0(3) .
C19A C20A C21A C22A 0.6(6) .
C20A C21A C22A C23A -0.4(6) .
C21A C22A C23A C24A -0.2(6) .
C22A C23A C24A C19A 0.6(6) .
C20A C19A C24A C23A -0.4(5) .
P2A C19A C24A C23A 174.1(3) .
C19A P2A C25A C26A -50.7(5) .
C6A P2A C25A C26A 58.7(5) .
Ag1A P2A C25A C26A -177.4(3) 5_666
C19A P2A C25A C30A 132.7(3) .
C6A P2A C25A C30A -117.9(3) .
Ag1A P2A C25A C30A 6.0(4) 5_666
C30A C25A C26A C27A 0.0 .
P2A C25A C26A C27A -176.4(6) .
C25A C26A C27A C28A 0.0 .
C26A C27A C28A C29A 0.0 .
C27A C28A C29A C30A 0.0 .
C28A C29A C30A C25A 0.0 .
C26A C25A C30A C29A 0.0 .
P2A C25A C30A C29A 176.8(5) .
C19A P2A C25B C26B -50.6(4) .
C6A P2A C25B C26B 58.3(4) .
Ag1A P2A C25B C26B -179.0(3) 5_666
C19A P2A C25B C30B 130.3(4) .
C6A P2A C25B C30B -120.8(4) .
Ag1A P2A C25B C30B 1.9(5) 5_666
C30B C25B C26B C27B 0.0 .
P2A C25B C26B C27B -179.1(5) .
C25B C26B C27B C28B 0.0 .
C26B C27B C28B C29B 0.0 .
C27B C28B C29B C30B 0.0 .
C28B C29B C30B C25B 0.0 .
C26B C25B C30B C29B 0.0 .
P2A C25B C30B C29B 179.0(5) .
