#------------------------------------------------------------------------------
#$Date: 2020-07-06 04:49:57 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253794 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/80/1558026.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_1558026
loop_
_publ_author_name
'Rath, Bibhuti Bhusan'
'Kole, Goutam Kumar'
'Morris, Samuel Alexander'
'Vittal, Jagadese J.'
_publ_section_title
;
 Rotation of a helical coordination polymer by mechanical grinding.
;
_journal_issue                   46
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6289
_journal_page_last               6292
_journal_paper_doi               10.1039/d0cc02158j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C31.75 H28 Ag F3 N2 O3.75 P S'
_chemical_formula_weight         725.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-03-12 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.8540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.6378(6)
_cell_length_b                   9.0287(2)
_cell_length_c                   27.6480(6)
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.39
_cell_volume                     6213.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            60217
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.499
_diffrn_reflns_theta_min         2.433
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not Measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2940
_exptl_crystal_size_max          0.692
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.116
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         15664
_refine_ls_number_restraints     1091
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0532
_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)+(0.0135P)²+17.9528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0990
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11716
_reflns_number_total             15664
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02158j2.cif
_cod_data_source_block           i425
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not Measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1558026--1558027.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1558026
_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_min   0.599
_shelx_estimated_absorpt_t_max   0.910
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ag1 Ag 0.67998(2) 0.14996(3) 0.18176(2) 0.01671(6) Uani 1 1 d . U . . .
P1 P 0.60211(4) 0.08248(10) 0.11208(4) 0.01844(19) Uani 1 1 d . U . . .
N1 N 0.72238(11) 0.0694(3) 0.26453(10) 0.0154(6) Uani 1 1 d . U . . .
N2 N 0.77468(12) -0.1286(3) 0.31298(11) 0.0179(6) Uani 1 1 d . U . . .
C1 C 0.74641(14) -0.0625(4) 0.26868(13) 0.0166(7) Uani 1 1 d . U . . .
H1 H 0.7430 -0.1129 0.2375 0.020 Uiso 1 1 calc R U . . .
C2 C 0.77890(14) -0.0580(4) 0.35680(13) 0.0171(7) Uani 1 1 d . U . . .
H2 H 0.7990 -0.1033 0.3889 0.021 Uiso 1 1 calc R U . . .
C3 C 0.75520(13) 0.0789(3) 0.35743(13) 0.0147(7) Uani 1 1 d . U . . .
C4 C 0.72715(14) 0.1385(4) 0.30884(13) 0.0166(7) Uani 1 1 d . U . . .
H4 H 0.7106 0.2326 0.3070 0.020 Uiso 1 1 calc R U . . .
C5 C 0.76008(14) 0.1578(4) 0.40459(13) 0.0183(7) Uani 1 1 d . U . . .
H5 H 0.7535 0.2614 0.4023 0.022 Uiso 1 1 calc R U . . .
C6 C 0.77318(15) 0.0945(4) 0.45087(13) 0.0204(7) Uani 1 1 d . U . . .
H6 H 0.7773 -0.0101 0.4521 0.024 Uiso 1 1 calc R U . . .
C7 C 0.78194(15) 0.1693(4) 0.50002(13) 0.0198(7) Uani 1 1 d . U . . .
C8 C 0.78522(17) 0.0851(4) 0.54342(14) 0.0286(9) Uani 1 1 d . U . . .
H8 H 0.7821 -0.0196 0.5405 0.034 Uiso 1 1 calc R U . . .
C9 C 0.79297(19) 0.1520(5) 0.59062(15) 0.0351(10) Uani 1 1 d . U . . .
H9 H 0.7947 0.0938 0.6198 0.042 Uiso 1 1 calc R U . . .
C10 C 0.79810(18) 0.3044(5) 0.59481(15) 0.0345(10) Uani 1 1 d . U . . .
H10 H 0.8033 0.3509 0.6271 0.041 Uiso 1 1 calc R U . . .
C11 C 0.79567(17) 0.3892(4) 0.55260(15) 0.0301(9) Uani 1 1 d . U . . .
H11 H 0.7996 0.4937 0.5560 0.036 Uiso 1 1 calc R U . . .
C12 C 0.78749(15) 0.3230(4) 0.50536(14) 0.0221(8) Uani 1 1 d . U . . .
H12 H 0.7856 0.3822 0.4764 0.027 Uiso 1 1 calc R U . . .
C1A C 0.59770(15) -0.1152(4) 0.09781(15) 0.0232(8) Uani 1 1 d . U . . .
C2A C 0.6010(2) -0.2123(4) 0.13742(16) 0.0419(12) Uani 1 1 d . U . . .
H2A H 0.6046 -0.1747 0.1706 0.050 Uiso 1 1 calc R U . . .
C3A C 0.5990(2) -0.3640(5) 0.12926(18) 0.0502(14) Uani 1 1 d . U . . .
H3A H 0.6006 -0.4298 0.1566 0.060 Uiso 1 1 calc R U . . .
C4A C 0.59452(18) -0.4193(5) 0.08172(19) 0.0434(12) Uani 1 1 d . U . . .
H4A H 0.5930 -0.5233 0.0761 0.052 Uiso 1 1 calc R U . . .
C5A C 0.59232(17) -0.3248(5) 0.04243(19) 0.0378(10) Uani 1 1 d . U . . .
H5A H 0.5898 -0.3635 0.0097 0.045 Uiso 1 1 calc R U . . .
C6A C 0.59371(15) -0.1720(4) 0.04999(16) 0.0278(9) Uani 1 1 d . U . . .
H6A H 0.5919 -0.1069 0.0224 0.033 Uiso 1 1 calc R U . . .
C1B C 0.53967(15) 0.1314(4) 0.12022(14) 0.0220(8) Uani 1 1 d . U . . .
C2B C 0.54011(17) 0.2488(4) 0.15269(17) 0.0331(9) Uani 1 1 d . U . . .
H2B H 0.5730 0.2972 0.1713 0.040 Uiso 1 1 calc R U . . .
C3B C 0.4929(2) 0.2963(6) 0.1583(2) 0.0507(13) Uani 1 1 d . U . . .
H3B H 0.4933 0.3771 0.1804 0.061 Uiso 1 1 calc R U . . .
C4B C 0.4450(2) 0.2250(6) 0.1313(2) 0.0523(13) Uani 1 1 d . U . . .
H4B H 0.4125 0.2585 0.1343 0.063 Uiso 1 1 calc R U . . .
C5B C 0.44451(19) 0.1049(5) 0.09997(19) 0.0438(12) Uani 1 1 d . U . . .
H5B H 0.4117 0.0548 0.0823 0.053 Uiso 1 1 calc R U . . .
C6B C 0.49144(16) 0.0580(5) 0.09438(16) 0.0322(9) Uani 1 1 d . U . . .
H6B H 0.4909 -0.0246 0.0729 0.039 Uiso 1 1 calc R U . . .
C1C C 0.59879(15) 0.1687(4) 0.05151(13) 0.0207(7) Uani 1 1 d . U . . .
C2C C 0.64594(16) 0.1745(4) 0.04056(14) 0.0256(8) Uani 1 1 d . U . . .
H2C H 0.6780 0.1321 0.0641 0.031 Uiso 1 1 calc R U . . .
C3C C 0.64659(19) 0.2417(5) -0.00430(15) 0.0358(10) Uani 1 1 d . U . . .
H3C H 0.6787 0.2441 -0.0119 0.043 Uiso 1 1 calc R U . . .
C4C C 0.5995(2) 0.3057(5) -0.03816(16) 0.0414(11) Uani 1 1 d . U . . .
H4C H 0.5996 0.3525 -0.0689 0.050 Uiso 1 1 calc R U . . .
C5C C 0.5533(2) 0.3016(5) -0.02737(16) 0.0385(11) Uani 1 1 d . U . . .
H5C H 0.5217 0.3464 -0.0506 0.046 Uiso 1 1 calc R U . . .
C6C C 0.55217(17) 0.2328(4) 0.01703(15) 0.0282(9) Uani 1 1 d . U . . .
H6C H 0.5197 0.2293 0.0239 0.034 Uiso 1 1 calc R U . . .
Ag2 Ag 0.82217(2) 0.75638(3) 0.81547(2) 0.02024(7) Uani 1 1 d . U . . .
P2 P 0.89206(4) 0.66651(10) 0.88975(4) 0.01913(19) Uani 1 1 d . U . . .
N3 N 0.73404(12) 0.6818(3) 0.77343(11) 0.0192(6) Uani 1 1 d . U . . .
N4 N 0.68097(12) 0.4892(3) 0.72176(12) 0.0226(7) Uani 1 1 d . U . . .
C13 C 0.72779(14) 0.5526(4) 0.74883(15) 0.0221(8) Uani 1 1 d . U . . .
H13 H 0.7595 0.5009 0.7507 0.027 Uiso 1 1 calc R U . . .
C14 C 0.63654(14) 0.5613(4) 0.72014(14) 0.0215(8) Uani 1 1 d . U . . .
H14 H 0.6026 0.5183 0.7016 0.026 Uiso 1 1 calc R U . . .
C15 C 0.63826(14) 0.6967(4) 0.74464(13) 0.0181(7) Uani 1 1 d . U . . .
C16 C 0.68903(14) 0.7531(4) 0.77092(13) 0.0179(7) Uani 1 1 d . U . . .
H16 H 0.6921 0.8460 0.7879 0.021 Uiso 1 1 calc R U . . .
C17 C 0.59094(15) 0.7816(4) 0.74265(15) 0.0232(8) Uani 1 1 d . U . . .
H17 H 0.5971 0.8749 0.7597 0.028 Uiso 1 1 calc R U . . .
C18 C 0.54016(15) 0.7412(4) 0.71938(15) 0.0249(8) Uani 1 1 d . U . . .
H18 H 0.5340 0.6453 0.7043 0.030 Uiso 1 1 calc R U . . .
C19 C 0.49248(15) 0.8305(4) 0.71470(16) 0.0263(8) Uani 1 1 d . U . . .
C20 C 0.44232(16) 0.7803(5) 0.68393(16) 0.0313(9) Uani 1 1 d . U . . .
H20 H 0.4391 0.6863 0.6677 0.038 Uiso 1 1 calc R U . . .
C21 C 0.39634(17) 0.8644(5) 0.67621(18) 0.0381(10) Uani 1 1 d . U . . .
H21 H 0.3622 0.8286 0.6546 0.046 Uiso 1 1 calc R U . . .
C22 C 0.40069(19) 0.9996(5) 0.7001(2) 0.0492(13) Uani 1 1 d . U . . .
H22 H 0.3697 1.0591 0.6942 0.059 Uiso 1 1 calc R U . . .
C23 C 0.45043(19) 1.0492(5) 0.7328(3) 0.0590(16) Uani 1 1 d . U . . .
H23 H 0.4532 1.1407 0.7505 0.071 Uiso 1 1 calc R U . . .
C24 C 0.49602(18) 0.9663(5) 0.7398(2) 0.0462(13) Uani 1 1 d . U . . .
H24 H 0.5300 1.0020 0.7619 0.055 Uiso 1 1 calc R U . . .
C1D C 0.88287(15) 0.7069(4) 0.95044(14) 0.0215(7) Uani 1 1 d . U . . .
C2D C 0.90425(18) 0.6195(5) 0.99401(16) 0.0346(10) Uani 1 1 d . U . . .
H2D H 0.9248 0.5345 0.9929 0.042 Uiso 1 1 calc R U . . .
C3D C 0.89587(19) 0.6550(5) 1.03948(17) 0.0415(11) Uani 1 1 d . U . . .
H3D H 0.9109 0.5949 1.0694 0.050 Uiso 1 1 calc R U . . .
C4D C 0.86573(17) 0.7777(5) 1.04105(17) 0.0380(11) Uani 1 1 d . U . . .
H4D H 0.8599 0.8019 1.0721 0.046 Uiso 1 1 calc R U . . .
C5D C 0.84416(16) 0.8649(5) 0.99818(18) 0.0359(10) Uani 1 1 d . U . . .
H5D H 0.8237 0.9498 0.9996 0.043 Uiso 1 1 calc R U . . .
C6D C 0.85204(15) 0.8296(4) 0.95252(16) 0.0267(8) Uani 1 1 d . U . . .
H6D H 0.8364 0.8893 0.9226 0.032 Uiso 1 1 calc R U . . .
C1E C 0.95632(14) 0.7492(4) 0.89591(14) 0.0208(7) Uani 1 1 d . U . . .
C2E C 0.99314(15) 0.8000(4) 0.94231(15) 0.0269(8) Uani 1 1 d . U . . .
H2E H 0.9859 0.7890 0.9734 0.032 Uiso 1 1 calc R U . . .
C3E C 1.04043(17) 0.8667(5) 0.94351(16) 0.0331(9) Uani 1 1 d . U . . .
H3E H 1.0650 0.9033 0.9753 0.040 Uiso 1 1 calc R U . . .
C4E C 1.05218(17) 0.8804(5) 0.89889(18) 0.0366(10) Uani 1 1 d . U . . .
H4E H 1.0849 0.9251 0.9000 0.044 Uiso 1 1 calc R U . . .
C5E C 1.01584(17) 0.8282(5) 0.85250(17) 0.0385(11) Uani 1 1 d . U . . .
H5E H 1.0239 0.8363 0.8218 0.046 Uiso 1 1 calc R U . . .
C6E C 0.96820(17) 0.7648(5) 0.85059(16) 0.0315(9) Uani 1 1 d . U . . .
H6E H 0.9432 0.7314 0.8185 0.038 Uiso 1 1 calc R U . . .
C1F C 0.90408(17) 0.4677(4) 0.89344(14) 0.0242(8) Uani 1 1 d . U . . .
C2F C 0.8595(2) 0.3766(4) 0.88600(18) 0.0379(11) Uani 1 1 d . U . . .
H2F H 0.8248 0.4194 0.8772 0.046 Uiso 1 1 calc R U . . .
C3F C 0.8655(2) 0.2236(5) 0.8914(2) 0.0510(13) Uani 1 1 d . U . . .
H3F H 0.8352 0.1623 0.8869 0.061 Uiso 1 1 calc R U . . .
C4F C 0.9160(2) 0.1615(5) 0.90351(17) 0.0445(12) Uani 1 1 d . U . . .
H4F H 0.9205 0.0573 0.9078 0.053 Uiso 1 1 calc R U . . .
C5F C 0.9596(2) 0.2506(5) 0.90923(16) 0.0403(11) Uani 1 1 d . U . . .
H5F H 0.9940 0.2071 0.9167 0.048 Uiso 1 1 calc R U . . .
C6F C 0.95397(18) 0.4035(5) 0.90423(15) 0.0321(9) Uani 1 1 d . U . . .
H6F H 0.9844 0.4638 0.9082 0.039 Uiso 1 1 calc R U . . .
S1 S 0.80258(4) 0.06060(9) 0.14970(3) 0.02018(19) Uani 1 1 d D U . . .
O1 O 0.75469(10) 0.0100(3) 0.15796(10) 0.0223(5) Uani 1 1 d D U . . .
O2 O 0.79921(12) 0.2088(3) 0.12939(11) 0.0310(6) Uani 1 1 d D U . . .
O3 O 0.82674(11) -0.0470(3) 0.12667(11) 0.0311(6) Uani 1 1 d D U . . .
C25 C 0.85097(15) 0.0765(4) 0.21549(15) 0.0264(8) Uani 1 1 d D U . . .
F1 F 0.89971(10) 0.1113(3) 0.21657(10) 0.0417(6) Uani 1 1 d D U . . .
F2 F 0.83598(10) 0.1804(2) 0.24222(9) 0.0360(6) Uani 1 1 d D U . . .
F3 F 0.85524(9) -0.0512(2) 0.24151(9) 0.0328(5) Uani 1 1 d D U . . .
S2 S 0.80689(7) 0.70208(18) 0.68607(6) 0.0231(5) Uani 0.556(3) 1 d D U P A 1
O4 O 0.84086(12) 0.6477(4) 0.73827(10) 0.0406(8) Uani 1 1 d D U . A 1
O5 O 0.7807(3) 0.8408(8) 0.6799(3) 0.0319(17) Uani 0.556(3) 1 d D U P A 1
O6 O 0.7751(3) 0.5791(8) 0.6579(3) 0.0373(18) Uani 0.556(3) 1 d D U P A 1
C26 C 0.8552(3) 0.7322(8) 0.6550(3) 0.0332(16) Uani 0.556(3) 1 d D U P A 1
F4 F 0.8843(3) 0.6108(7) 0.6558(2) 0.0431(17) Uani 0.556(3) 1 d D U P A 1
F5 F 0.8892(2) 0.8412(6) 0.6765(2) 0.0595(16) Uani 0.556(3) 1 d D U P A 1
F6 F 0.8303(2) 0.7673(6) 0.60499(18) 0.0515(14) Uani 0.556(3) 1 d D U P A 1
S2A S 0.85268(9) 0.6850(2) 0.69460(8) 0.0213(6) Uani 0.444(3) 1 d D U P A 2
O5A O 0.8767(3) 0.8324(7) 0.7025(3) 0.044(2) Uani 0.444(3) 1 d D U P A 2
O6A O 0.8757(4) 0.5797(8) 0.6703(3) 0.0255(18) Uani 0.444(3) 1 d D U P A 2
C26A C 0.7864(3) 0.7196(9) 0.6475(3) 0.033(2) Uani 0.444(3) 1 d D U P A 2
F4A F 0.7881(4) 0.7659(7) 0.6029(2) 0.062(2) Uani 0.444(3) 1 d D U P A 2
F5A F 0.7603(3) 0.8217(9) 0.6652(3) 0.045(2) Uani 0.444(3) 1 d D U P A 2
F6A F 0.7567(3) 0.5956(9) 0.6384(3) 0.046(2) Uani 0.444(3) 1 d D U P A 2
O1S O 0.9831(3) 0.8808(10) 0.7212(3) 0.074(2) Uani 0.5 1 d . U P . .
H1S H 0.9513 0.9090 0.7143 0.111 Uiso 0.5 1 calc R U P . .
C1S C 0.9883(5) 0.8140(15) 0.6765(4) 0.071(4) Uani 0.5 1 d . U P . .
H1S1 H 0.9805 0.8876 0.6487 0.107 Uiso 0.5 1 calc R U P . .
H1S2 H 0.9629 0.7314 0.6651 0.107 Uiso 0.5 1 calc R U P . .
H1S3 H 1.0250 0.7770 0.6850 0.107 Uiso 0.5 1 calc R U P . .
O2S O 0.7718(11) 0.228(3) 0.0205(10) 0.064(6) Uani 0.45(3) 1 d . U P B 3
H2S H 0.7894 0.2161 0.0521 0.096 Uiso 0.45(3) 1 calc R U P B 3
C2S C 0.8074(9) 0.269(3) -0.0055(10) 0.056(5) Uani 0.45(3) 1 d . U P B 3
H2S1 H 0.8182 0.3722 0.0023 0.084 Uiso 0.45(3) 1 calc R U P B 3
H2S2 H 0.7891 0.2567 -0.0429 0.084 Uiso 0.45(3) 1 calc R U P B 3
H2S3 H 0.8393 0.2050 0.0063 0.084 Uiso 0.45(3) 1 calc R U P B 3
O2SA O 0.7815(10) 0.237(2) 0.0197(6) 0.048(4) Uani 0.55(3) 1 d . U P B 4
H2SA H 0.7922 0.1893 0.0476 0.072 Uiso 0.55(3) 1 calc R U P B 4
C2SA C 0.8226(6) 0.338(3) 0.0186(9) 0.061(5) Uani 0.55(3) 1 d . U P B 4
H2S4 H 0.8232 0.4231 0.0407 0.091 Uiso 0.55(3) 1 calc R U P B 4
H2S5 H 0.8151 0.3714 -0.0169 0.091 Uiso 0.55(3) 1 calc R U P B 4
H2S6 H 0.8575 0.2878 0.0314 0.091 Uiso 0.55(3) 1 calc R U P B 4
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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
N1 Ag1 N2 98.72(10) . 2_655 ?
N1 Ag1 P1 135.73(7) . . ?
N2 Ag1 P1 124.29(7) 2_655 . ?
C1B P1 C1C 105.32(17) . . ?
C1B P1 C1A 105.93(17) . . ?
C1C P1 C1A 103.97(17) . . ?
C1B P1 Ag1 114.58(12) . . ?
C1C P1 Ag1 112.48(12) . . ?
C1A P1 Ag1 113.62(12) . . ?
C1 N1 C4 116.7(3) . . ?
C1 N1 Ag1 114.9(2) . . ?
C4 N1 Ag1 128.4(2) . . ?
C1 N2 C2 117.2(3) . . ?
C1 N2 Ag1 123.9(2) . 2_645 ?
C2 N2 Ag1 118.8(2) . 2_645 ?
N2 C1 N1 125.1(3) . . ?
N2 C2 C3 122.9(3) . . ?
C2 C3 C4 114.9(3) . . ?
C2 C3 C5 123.5(3) . . ?
C4 C3 C5 121.6(3) . . ?
N1 C4 C3 123.1(3) . . ?
C6 C5 C3 124.3(3) . . ?
C5 C6 C7 126.7(3) . . ?
C8 C7 C12 118.5(3) . . ?
C8 C7 C6 119.2(3) . . ?
C12 C7 C6 122.2(3) . . ?
C9 C8 C7 121.0(4) . . ?
C10 C9 C8 119.3(4) . . ?
C11 C10 C9 120.6(4) . . ?
C10 C11 C12 120.3(4) . . ?
C11 C12 C7 120.3(4) . . ?
C2A C1A C6A 118.9(3) . . ?
C2A C1A P1 118.0(3) . . ?
C6A C1A P1 123.1(3) . . ?
C1A C2A C3A 120.7(4) . . ?
C4A C3A C2A 120.1(4) . . ?
C5A C4A C3A 120.0(4) . . ?
C4A C5A C6A 120.5(4) . . ?
C1A C6A C5A 119.9(4) . . ?
C2B C1B C6B 119.3(4) . . ?
C2B C1B P1 118.1(3) . . ?
C6B C1B P1 122.7(3) . . ?
C1B C2B C3B 120.6(4) . . ?
C4B C3B C2B 119.5(4) . . ?
C5B C4B C3B 120.2(4) . . ?
C6B C5B C4B 120.2(4) . . ?
C5B C6B C1B 120.2(4) . . ?
C2C C1C C6C 119.2(4) . . ?
C2C C1C P1 117.6(3) . . ?
C6C C1C P1 123.1(3) . . ?
C3C C2C C1C 120.7(4) . . ?
C2C C3C C4C 119.1(4) . . ?
C5C C4C C3C 120.4(4) . . ?
C4C C5C C6C 120.8(4) . . ?
C5C C6C C1C 119.8(4) . . ?
N3 Ag2 N4 99.78(10) . 2_656 ?
N3 Ag2 P2 132.68(8) . . ?
N4 Ag2 P2 125.83(8) 2_656 . ?
N3 Ag2 O4 86.18(10) . . ?
N4 Ag2 O4 87.97(11) 2_656 . ?
P2 Ag2 O4 105.42(7) . . ?
C1D P2 C1E 105.23(17) . . ?
C1D P2 C1F 103.00(17) . . ?
C1E P2 C1F 105.00(18) . . ?
C1D P2 Ag2 114.14(12) . . ?
C1E P2 Ag2 111.30(12) . . ?
C1F P2 Ag2 117.03(13) . . ?
C13 N3 C16 116.6(3) . . ?
C13 N3 Ag2 115.5(2) . . ?
C16 N3 Ag2 127.9(2) . . ?
C13 N4 C14 116.7(3) . . ?
C13 N4 Ag2 121.0(2) . 2_646 ?
C14 N4 Ag2 122.1(2) . 2_646 ?
N3 C13 N4 125.8(3) . . ?
N4 C14 C15 122.4(3) . . ?
C16 C15 C14 115.8(3) . . ?
C16 C15 C17 119.7(3) . . ?
C14 C15 C17 124.4(3) . . ?
N3 C16 C15 122.6(3) . . ?
C18 C17 C15 126.3(4) . . ?
C17 C18 C19 126.3(4) . . ?
C20 C19 C24 118.3(4) . . ?
C20 C19 C18 119.3(4) . . ?
C24 C19 C18 122.3(4) . . ?
C19 C20 C21 121.4(4) . . ?
C22 C21 C20 119.5(4) . . ?
C21 C22 C23 119.9(4) . . ?
C24 C23 C22 120.4(5) . . ?
C23 C24 C19 120.4(4) . . ?
C2D C1D C6D 119.0(4) . . ?
C2D C1D P2 122.8(3) . . ?
C6D C1D P2 118.2(3) . . ?
C1D C2D C3D 120.5(4) . . ?
C4D C3D C2D 119.8(4) . . ?
C5D C4D C3D 120.3(4) . . ?
C4D C5D C6D 120.2(4) . . ?
C5D C6D C1D 120.2(4) . . ?
C2E C1E C6E 118.9(4) . . ?
C2E C1E P2 123.7(3) . . ?
C6E C1E P2 117.5(3) . . ?
C1E C2E C3E 120.2(4) . . ?
C4E C3E C2E 120.7(4) . . ?
C3E C4E C5E 119.4(4) . . ?
C6E C5E C4E 120.5(4) . . ?
C5E C6E C1E 120.3(4) . . ?
C6F C1F C2F 119.1(4) . . ?
C6F C1F P2 124.2(3) . . ?
C2F C1F P2 116.6(3) . . ?
C3F C2F C1F 120.5(4) . . ?
C4F C3F C2F 119.5(5) . . ?
C5F C4F C3F 119.9(4) . . ?
C4F C5F C6F 120.9(4) . . ?
C1F C6F C5F 120.0(4) . . ?
O3 S1 O2 115.57(16) . . ?
O3 S1 O1 114.60(16) . . ?
O2 S1 O1 114.73(16) . . ?
O3 S1 C25 103.10(17) . . ?
O2 S1 C25 103.87(17) . . ?
O1 S1 C25 102.55(16) . . ?
F1 C25 F2 107.6(3) . . ?
F1 C25 F3 107.2(3) . . ?
F2 C25 F3 106.9(3) . . ?
F1 C25 S1 112.3(3) . . ?
F2 C25 S1 111.2(3) . . ?
F3 C25 S1 111.3(2) . . ?
O5 S2 O6 116.5(4) . . ?
O5 S2 O4 120.9(3) . . ?
O6 S2 O4 107.8(3) . . ?
O5 S2 C26 102.3(4) . . ?
O6 S2 C26 104.0(4) . . ?
O4 S2 C26 102.7(3) . . ?
S2 O4 Ag2 116.86(17) . . ?
F5 C26 F4 107.6(6) . . ?
F5 C26 F6 107.1(6) . . ?
F4 C26 F6 106.2(6) . . ?
F5 C26 S2 112.8(5) . . ?
F4 C26 S2 112.1(5) . . ?
F6 C26 S2 110.6(5) . . ?
O6A S2A O5A 116.1(5) . . ?
O6A S2A C26A 104.5(5) . . ?
O5A S2A C26A 102.4(4) . . ?
F4A C26A F6A 107.7(8) . . ?
F4A C26A F5A 108.4(7) . . ?
F6A C26A F5A 107.1(8) . . ?
F4A C26A S2A 112.2(7) . . ?
F6A C26A S2A 110.5(6) . . ?
F5A C26A S2A 110.8(6) . . ?
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 N1 2.281(3) . ?
Ag1 N2 2.314(3) 2_655 ?
Ag1 P1 2.3538(9) . ?
P1 C1B 1.811(4) . ?
P1 C1C 1.820(4) . ?
P1 C1A 1.822(3) . ?
N1 C1 1.337(4) . ?
N1 C4 1.340(4) . ?
N2 C1 1.329(4) . ?
N2 C2 1.338(4) . ?
N2 Ag1 2.314(3) 2_645 ?
C2 C3 1.391(5) . ?
C3 C4 1.392(4) . ?
C3 C5 1.450(5) . ?
C5 C6 1.330(5) . ?
C6 C7 1.460(5) . ?
C7 C8 1.396(5) . ?
C7 C12 1.398(5) . ?
C8 C9 1.385(5) . ?
C9 C10 1.383(6) . ?
C10 C11 1.378(6) . ?
C11 C12 1.381(5) . ?
C1A C2A 1.381(5) . ?
C1A C6A 1.387(5) . ?
C2A C3A 1.386(6) . ?
C3A C4A 1.371(7) . ?
C4A C5A 1.366(7) . ?
C5A C6A 1.394(5) . ?
C1B C2B 1.386(5) . ?
C1B C6B 1.396(5) . ?
C2B C3B 1.390(6) . ?
C3B C4B 1.385(7) . ?
C4B C5B 1.384(7) . ?
C5B C6B 1.380(6) . ?
C1C C2C 1.394(5) . ?
C1C C6C 1.394(5) . ?
C2C C3C 1.386(5) . ?
C3C C4C 1.396(6) . ?
C4C C5C 1.365(7) . ?
C5C C6C 1.386(6) . ?
Ag2 N3 2.318(3) . ?
Ag2 N4 2.329(3) 2_656 ?
Ag2 P2 2.3706(9) . ?
Ag2 O4 2.554(3) . ?
P2 C1D 1.817(4) . ?
P2 C1E 1.819(4) . ?
P2 C1F 1.820(4) . ?
N3 C13 1.331(4) . ?
N3 C16 1.340(4) . ?
N4 C13 1.334(5) . ?
N4 C14 1.337(4) . ?
N4 Ag2 2.329(3) 2_646 ?
C14 C15 1.390(5) . ?
C15 C16 1.384(5) . ?
C15 C17 1.460(5) . ?
C17 C18 1.326(5) . ?
C18 C19 1.471(5) . ?
C19 C20 1.380(5) . ?
C19 C24 1.396(6) . ?
C20 C21 1.392(6) . ?
C21 C22 1.373(7) . ?
C22 C23 1.386(7) . ?
C23 C24 1.380(6) . ?
C1D C2D 1.382(5) . ?
C1D C6D 1.392(5) . ?
C2D C3D 1.390(6) . ?
C3D C4D 1.378(6) . ?
C4D C5D 1.367(6) . ?
C5D C6D 1.389(6) . ?
C1E C2E 1.386(5) . ?
C1E C6E 1.404(5) . ?
C2E C3E 1.386(6) . ?
C3E C4E 1.382(6) . ?
C4E C5E 1.385(6) . ?
C5E C6E 1.376(6) . ?
C1F C6F 1.382(6) . ?
C1F C2F 1.399(6) . ?
C2F C3F 1.392(6) . ?
C3F C4F 1.384(7) . ?
C4F C5F 1.375(7) . ?
C5F C6F 1.390(6) . ?
S1 O3 1.434(3) . ?
S1 O2 1.442(3) . ?
S1 O1 1.448(3) . ?
S1 C25 1.822(4) . ?
C25 F1 1.326(4) . ?
C25 F2 1.340(4) . ?
C25 F3 1.342(4) . ?
S2 O5 1.414(7) . ?
S2 O6 1.445(7) . ?
S2 O4 1.487(3) . ?
S2 C26 1.804(7) . ?
C26 F5 1.326(8) . ?
C26 F4 1.337(8) . ?
C26 F6 1.342(7) . ?
S2A O6A 1.422(7) . ?
S2A O5A 1.460(6) . ?
S2A C26A 1.810(8) . ?
C26A F4A 1.318(8) . ?
C26A F6A 1.342(10) . ?
C26A F5A 1.347(9) . ?
O1S C1S 1.426(13) . ?
O2S C2S 1.43(2) . ?
O2SA C2SA 1.43(2) . ?
