#------------------------------------------------------------------------------
#$Date: 2020-03-05 02:08:00 +0200 (Thu, 05 Mar 2020) $
#$Revision: 248942 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/30/7703047.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_7703047
loop_
_publ_author_name
'Chupina, Anastasia V.'
'Shayapov, Vladimir'
'Novikov, Alexander S.'
'Volchek, Victoria V.'
'Benassi, Enrico'
'Abramov, Pavel A.'
'Sokolov, Maxim N.'
_publ_section_title
;
 [{AgL}₂Mo₈O₂₆]ⁿ⁻ complexes: a
 combined experimental and theoretical study.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1522
_journal_page_last               1530
_journal_paper_doi               10.1039/c9dt04043a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C74 H116 Ag2 Mo8 N4 O28 Sb2'
_chemical_formula_weight         2736.46
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-10-15 deposited with the CCDC.	2019-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.481(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.9154(8)
_cell_length_b                   18.2535(6)
_cell_length_c                   16.9286(8)
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.4060
_cell_measurement_theta_min      3.6170
_cell_volume                     4594.4(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.786
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.786
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18507
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.786
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.648
_diffrn_reflns_theta_min         3.533
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.119
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         10216
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0273P)²+4.2731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8972
_reflns_number_total             10216
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c9dt04043a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7703041--7703051.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7703047
_shelx_shelxl_version_number     2017/1
_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   0.542
_shelx_estimated_absorpt_t_max   0.677
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
C1A C 0.7356(3) 0.1986(2) 0.7467(3) 0.0453(10) Uiso 0.8 1 d . . P A 1
H1AA H 0.722452 0.147194 0.754945 0.054 Uiso 0.8 1 calc R U P A 1
H1AB H 0.801367 0.206181 0.782670 0.054 Uiso 0.8 1 calc R U P A 1
C2B C 0.7058(4) 0.2123(4) 0.6438(4) 0.0579(15) Uiso 0.8 1 d . . P A 1
H2BA H 0.639534 0.208273 0.608721 0.070 Uiso 0.8 1 calc R U P A 1
H2BB H 0.722541 0.262889 0.636549 0.070 Uiso 0.8 1 calc R U P A 1
C3A C 0.7430(5) 0.1653(4) 0.6099(5) 0.0700(18) Uiso 0.8 1 d . . P A 1
H3AA H 0.732067 0.114708 0.623555 0.084 Uiso 0.8 1 calc R U P A 1
H3AB H 0.808901 0.173196 0.640903 0.084 Uiso 0.8 1 calc R U P A 1
C4A C 0.7083(4) 0.1717(4) 0.5094(4) 0.0545(15) Uiso 0.8 1 d . . P A 1
H4AA H 0.738814 0.135655 0.490407 0.082 Uiso 0.8 1 calc R U P A 1
H4AB H 0.643405 0.162521 0.477742 0.082 Uiso 0.8 1 calc R U P A 1
H4AC H 0.720388 0.221122 0.495123 0.082 Uiso 0.8 1 calc R U P A 1
C1B C 0.7356(3) 0.1986(2) 0.7467(3) 0.0453(10) Uiso 0.2 1 d . . P A 2
H1B1 H 0.784882 0.228481 0.747483 0.054 Uiso 0.2 1 calc R U P A 2
H1B2 H 0.765203 0.161743 0.794901 0.054 Uiso 0.2 1 calc R U P A 2
C2A C 0.7006(13) 0.1576(11) 0.6646(11) 0.038(4) Uiso 0.2 1 d D . P A 2
H2A1 H 0.737045 0.113150 0.692062 0.046 Uiso 0.2 1 calc R U P A 2
H2A2 H 0.642294 0.146035 0.662043 0.046 Uiso 0.2 1 calc R U P A 2
C3B C 0.6756(17) 0.1383(14) 0.5805(13) 0.060(6) Uiso 0.2 1 d D . P A 2
H3B1 H 0.609954 0.135569 0.558348 0.072 Uiso 0.2 1 calc R U P A 2
H3B2 H 0.695286 0.086519 0.591414 0.072 Uiso 0.2 1 calc R U P A 2
C4B C 0.6742(14) 0.1474(11) 0.4995(13) 0.037(4) Uiso 0.2 1 d . . P A 2
H4BA H 0.637827 0.108585 0.458085 0.055 Uiso 0.2 1 calc R U P A 2
H4BB H 0.648099 0.195233 0.474218 0.055 Uiso 0.2 1 calc R U P A 2
H4BC H 0.735741 0.144855 0.508179 0.055 Uiso 0.2 1 calc R U P A 2
C5A C 0.7071(3) 0.3282(2) 0.7662(3) 0.0421(9) Uiso 0.7 1 d . . P A 3
H5AA H 0.668857 0.360869 0.780317 0.050 Uiso 0.7 1 calc R U P A 3
H5AB H 0.689743 0.335159 0.701939 0.050 Uiso 0.7 1 calc R U P A 3
C6B C 0.8088(4) 0.3522(3) 0.8250(5) 0.0398(15) Uiso 0.7 1 d . . P A 3
H6B1 H 0.823363 0.349607 0.888954 0.048 Uiso 0.7 1 calc R U P A 3
H6B2 H 0.846710 0.315414 0.815990 0.048 Uiso 0.7 1 calc R U P A 3
C7A C 0.8355(4) 0.4240(3) 0.8096(4) 0.0504(15) Uiso 0.7 1 d . . P A 3
H7AA H 0.800352 0.461323 0.821847 0.061 Uiso 0.7 1 calc R U P A 3
H7AB H 0.818934 0.427827 0.745185 0.061 Uiso 0.7 1 calc R U P A 3
C8A C 0.9317(4) 0.4421(4) 0.8632(4) 0.0479(15) Uiso 0.7 1 d . . P A 3
H8AA H 0.942471 0.491466 0.847718 0.072 Uiso 0.7 1 calc R U P A 3
H8AB H 0.948913 0.440236 0.927295 0.072 Uiso 0.7 1 calc R U P A 3
H8AC H 0.967551 0.406641 0.850405 0.072 Uiso 0.7 1 calc R U P A 3
C5B C 0.7071(3) 0.3282(2) 0.7662(3) 0.0421(9) Uiso 0.3 1 d . . P A 4
H5BA H 0.670193 0.340175 0.701659 0.050 Uiso 0.3 1 calc R U P A 4
H5BB H 0.686858 0.360347 0.800108 0.050 Uiso 0.3 1 calc R U P A 4
C6A C 0.7947(8) 0.3449(7) 0.7911(9) 0.027(3) Uiso 0.3 1 d . . P A 4
H6AA H 0.801182 0.363587 0.739627 0.032 Uiso 0.3 1 calc R U P A 4
H6AB H 0.834290 0.301827 0.817152 0.032 Uiso 0.3 1 calc R U P A 4
C7B C 0.8160(10) 0.4070(9) 0.8647(11) 0.057(4) Uiso 0.3 1 d . . P A 4
H7BA H 0.768002 0.444590 0.840568 0.068 Uiso 0.3 1 calc R U P A 4
H7BB H 0.817249 0.385250 0.918838 0.068 Uiso 0.3 1 calc R U P A 4
C8B C 0.9075(11) 0.4431(10) 0.8903(12) 0.059(4) Uiso 0.3 1 d . . P A 4
H8BA H 0.919820 0.481160 0.935532 0.089 Uiso 0.3 1 calc R U P A 4
H8BB H 0.955008 0.405925 0.914873 0.089 Uiso 0.3 1 calc R U P A 4
H8BC H 0.905848 0.465160 0.836741 0.089 Uiso 0.3 1 calc R U P A 4
C9 C 0.7219(2) 0.23370(19) 0.8783(2) 0.0294(7) Uani 1 1 d . . . . .
H9A H 0.787592 0.242633 0.910903 0.035 Uiso 1 1 calc R U . . .
H9B H 0.711847 0.181292 0.885676 0.035 Uiso 1 1 calc R U . . .
C10 C 0.6773(3) 0.2800(2) 0.9207(3) 0.0479(10) Uani 1 1 d . . . . .
H10A H 0.683116 0.332422 0.909509 0.057 Uiso 1 1 calc R U . . .
H10B H 0.612406 0.267989 0.892016 0.057 Uiso 1 1 calc R U . . .
C11 C 0.7186(3) 0.2671(3) 1.0199(3) 0.0471(10) Uani 1 1 d . . . . .
H11A H 0.712717 0.214543 1.030511 0.056 Uiso 1 1 calc R U . . .
H11B H 0.783538 0.278670 1.047954 0.056 Uiso 1 1 calc R U . . .
C12 C 0.6775(4) 0.3112(3) 1.0645(4) 0.0682(14) Uani 1 1 d . . . . .
H12A H 0.707612 0.300120 1.128899 0.102 Uiso 1 1 calc R U . . .
H12B H 0.684352 0.363446 1.055711 0.102 Uiso 1 1 calc R U . . .
H12C H 0.613449 0.299245 1.038248 0.102 Uiso 1 1 calc R U . . .
C13 C 0.5865(2) 0.2376(2) 0.7284(3) 0.0461(10) Uani 1 1 d . . . . .
H13A H 0.556953 0.276187 0.746171 0.055 Uiso 1 1 calc R U . . .
H13B H 0.566453 0.243659 0.663499 0.055 Uiso 1 1 calc R U . . .
C14 C 0.5551(3) 0.1639(3) 0.7428(3) 0.0621(14) Uani 1 1 d . . . . .
H14A H 0.564037 0.161389 0.804910 0.074 Uiso 1 1 calc R U . . .
H14B H 0.592410 0.125174 0.736048 0.074 Uiso 1 1 calc R U . . .
C15 C 0.4559(3) 0.1492(3) 0.6767(3) 0.0601(13) Uani 1 1 d . . . . .
H15A H 0.434987 0.107055 0.698590 0.072 Uiso 1 1 calc R U . . .
H15B H 0.419884 0.192484 0.675027 0.072 Uiso 1 1 calc R U . . .
C16 C 0.4402(4) 0.1337(3) 0.5863(4) 0.0714(15) Uani 1 1 d . . . . .
H16A H 0.376005 0.124744 0.547041 0.107 Uiso 1 1 calc R U . . .
H16B H 0.459520 0.175679 0.563593 0.107 Uiso 1 1 calc R U . . .
H16C H 0.474630 0.090213 0.587166 0.107 Uiso 1 1 calc R U . . .
C17 C 0.9108(2) 0.30171(17) 0.5553(2) 0.0229(6) Uani 1 1 d . . . . .
C18 C 0.9063(2) 0.32531(19) 0.6310(2) 0.0295(7) Uani 1 1 d . . . . .
H18A H 0.870448 0.366576 0.627323 0.035 Uiso 1 1 calc R U . . .
C19 C 0.9539(2) 0.2887(2) 0.7117(2) 0.0362(8) Uani 1 1 d . . . . .
H19A H 0.951851 0.305701 0.763711 0.043 Uiso 1 1 calc R U . . .
C20 C 1.0045(2) 0.2275(2) 0.7170(2) 0.0335(8) Uani 1 1 d . . . . .
H20A H 1.036727 0.202249 0.772404 0.040 Uiso 1 1 calc R U . . .
C21 C 1.0080(2) 0.2036(2) 0.6423(2) 0.0346(8) Uani 1 1 d . . . . .
H21A H 1.042543 0.161602 0.645648 0.042 Uiso 1 1 calc R U . . .
C22 C 0.9616(2) 0.24024(19) 0.5624(2) 0.0305(7) Uani 1 1 d . . . . .
H22A H 0.964426 0.223067 0.510808 0.037 Uiso 1 1 calc R U . . .
C23 C 0.8192(2) 0.26993(17) 0.3436(2) 0.0237(6) Uani 1 1 d . . . . .
C24 C 0.8834(2) 0.2451(2) 0.3221(2) 0.0329(8) Uani 1 1 d . . . . .
H24A H 0.939814 0.269270 0.345904 0.040 Uiso 1 1 calc R U . . .
C25 C 0.8665(3) 0.1851(2) 0.2662(2) 0.0405(9) Uani 1 1 d . . . . .
H25A H 0.911466 0.168274 0.252098 0.049 Uiso 1 1 calc R U . . .
C26 C 0.7852(3) 0.1499(2) 0.2313(2) 0.0438(10) Uani 1 1 d . . . . .
H26A H 0.773852 0.108743 0.193032 0.053 Uiso 1 1 calc R U . . .
C27 C 0.7202(3) 0.1742(2) 0.2515(2) 0.0414(9) Uani 1 1 d . . . . .
H27A H 0.663633 0.150088 0.226935 0.050 Uiso 1 1 calc R U . . .
C28 C 0.7371(2) 0.2340(2) 0.3077(2) 0.0318(8) Uani 1 1 d . . . . .
H28A H 0.692056 0.250547 0.321828 0.038 Uiso 1 1 calc R U . . .
C29 C 0.95212(19) 0.40942(17) 0.4272(2) 0.0221(6) Uani 1 1 d . . . . .
C30 C 0.9350(2) 0.46154(19) 0.3611(2) 0.0300(7) Uani 1 1 d . . . . .
H30A H 0.874769 0.474936 0.320450 0.036 Uiso 1 1 calc R U . . .
C31 C 1.0056(2) 0.4940(2) 0.3546(3) 0.0359(8) Uani 1 1 d . . . . .
H31A H 0.993497 0.529753 0.309471 0.043 Uiso 1 1 calc R U . . .
C32 C 1.0928(2) 0.47511(19) 0.4125(2) 0.0322(8) Uani 1 1 d . . . . .
H32A H 1.140855 0.497019 0.406897 0.039 Uiso 1 1 calc R U . . .
C33 C 1.1104(2) 0.4244(2) 0.4786(3) 0.0341(8) Uani 1 1 d . . . . .
H33A H 1.170867 0.411787 0.519311 0.041 Uiso 1 1 calc R U . . .
C34 C 1.0408(2) 0.39145(19) 0.4865(2) 0.0295(7) Uani 1 1 d . . . . .
H34A H 1.053656 0.356494 0.532684 0.035 Uiso 1 1 calc R U . . .
C35 C 0.6606(3) 0.4834(2) 0.1730(3) 0.0393(9) Uani 1 1 d . . . . .
H35A H 0.604908 0.491774 0.172491 0.047 Uiso 1 1 calc R U . . .
C36 C 0.7554(3) 0.5045(3) 0.1052(3) 0.0622(13) Uani 1 1 d . . . . .
H36A H 0.751652 0.528730 0.051859 0.093 Uiso 1 1 calc R U . . .
H36B H 0.803468 0.527089 0.159389 0.093 Uiso 1 1 calc R U . . .
H36C H 0.768560 0.452376 0.103938 0.093 Uiso 1 1 calc R U . . .
C37 C 0.6068(3) 0.5628(3) 0.0426(3) 0.0556(12) Uani 1 1 d . . . . .
H37A H 0.626518 0.577495 -0.000930 0.083 Uiso 1 1 calc R U . . .
H37B H 0.547739 0.539240 0.011009 0.083 Uiso 1 1 calc R U . . .
H37C H 0.602612 0.606252 0.074480 0.083 Uiso 1 1 calc R U . . .
N1 N 0.68781(18) 0.24918(17) 0.7802(2) 0.0346(7) Uani 1 1 d . . . . .
N2 N 0.6705(2) 0.51245(19) 0.1059(2) 0.0415(8) Uani 1 1 d . . . . .
O1 O 0.55259(14) 0.44899(12) 0.27517(14) 0.0245(5) Uani 1 1 d . . . . .
O2 O 0.37940(14) 0.48139(13) 0.15735(14) 0.0272(5) Uani 1 1 d . . . . .
O3 O 0.42485(12) 0.38673(11) 0.30798(13) 0.0183(4) Uani 1 1 d . . . . .
O4 O 0.48592(13) 0.57687(11) 0.30125(13) 0.0185(4) Uani 1 1 d . . . . .
O5 O 0.66749(13) 0.55776(12) 0.42133(14) 0.0211(4) Uani 1 1 d . . . . .
O6 O 0.58680(13) 0.68715(11) 0.41881(13) 0.0213(4) Uani 1 1 d . . . . .
O7 O 0.61372(12) 0.58326(10) 0.55123(12) 0.0150(4) Uani 1 1 d . . . . .
O8 O 0.52400(12) 0.48280(10) 0.43610(12) 0.0144(4) Uani 1 1 d . . . . .
O9 O 0.59738(13) 0.34069(12) 0.43003(14) 0.0220(4) Uani 1 1 d . . . . .
O11 O 0.45449(14) 0.27566(11) 0.43193(14) 0.0234(5) Uani 1 1 d . . . . .
O12 O 0.54945(12) 0.38716(10) 0.55808(12) 0.0148(4) Uani 1 1 d . . . . .
O13 O 0.70776(12) 0.45084(11) 0.57231(13) 0.0192(4) Uani 1 1 d . . . . .
O14 O 0.64609(12) 0.48817(11) 0.68919(13) 0.0169(4) Uani 1 1 d . . . . .
O15 O 0.71592(18) 0.44755(19) 0.23430(19) 0.0549(8) Uani 1 1 d . . . . .
Mo1 Mo 0.45244(2) 0.47639(2) 0.26825(2) 0.01759(6) Uani 1 1 d . . . . .
Mo2 Mo 0.57417(2) 0.59543(2) 0.42082(2) 0.01503(6) Uani 1 1 d . . . . .
Mo3 Mo 0.61394(2) 0.47934(2) 0.57510(2) 0.01314(6) Uani 1 1 d . . . . .
Mo4 Mo 0.49826(2) 0.35863(2) 0.42918(2) 0.01600(6) Uani 1 1 d . . . . .
Ag1 Ag 0.69684(2) 0.43409(2) 0.39537(2) 0.03182(7) Uani 1 1 d . . . . .
Sb1 Sb 0.84130(2) 0.35939(2) 0.43217(2) 0.01928(5) Uani 1 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'
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'
Mo Mo -1.6832 0.6857 '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'
Sb Sb -0.5866 1.5461 '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
N1 C1A C2B 111.7(4) . .
N1 C1A H1AA 109.3 . .
C2B C1A H1AA 109.3 . .
N1 C1A H1AB 109.3 . .
C2B C1A H1AB 109.3 . .
H1AA C1A H1AB 107.9 . .
C3A C2B C1A 113.5(5) . .
C3A C2B H2BA 108.9 . .
C1A C2B H2BA 108.9 . .
C3A C2B H2BB 108.9 . .
C1A C2B H2BB 108.9 . .
H2BA C2B H2BB 107.7 . .
C2B C3A C4A 114.8(6) . .
C2B C3A H3AA 108.6 . .
C4A C3A H3AA 108.6 . .
C2B C3A H3AB 108.6 . .
C4A C3A H3AB 108.6 . .
H3AA C3A H3AB 107.5 . .
C3A C4A H4AA 109.5 . .
C3A C4A H4AB 109.5 . .
H4AA C4A H4AB 109.5 . .
C3A C4A H4AC 109.5 . .
H4AA C4A H4AC 109.5 . .
H4AB C4A H4AC 109.5 . .
C2A C1B N1 129.6(8) . .
C2A C1B H1B1 104.9 . .
N1 C1B H1B1 104.9 . .
C2A C1B H1B2 104.9 . .
N1 C1B H1B2 104.9 . .
H1B1 C1B H1B2 105.8 . .
C3B C2A C1B 162(2) . .
C3B C2A H2A1 95.5 . .
C1B C2A H2A1 95.5 . .
C3B C2A H2A2 95.5 . .
C1B C2A H2A2 95.5 . .
H2A1 C2A H2A2 103.3 . .
C2A C3B C4B 153(2) . .
C2A C3B H3B1 98.4 . .
C4B C3B H3B1 98.4 . .
C2A C3B H3B2 98.4 . .
C4B C3B H3B2 98.4 . .
H3B1 C3B H3B2 103.8 . .
C3B C4B H4BA 109.5 . .
C3B C4B H4BB 109.5 . .
H4BA C4B H4BB 109.5 . .
C3B C4B H4BC 109.5 . .
H4BA C4B H4BC 109.5 . .
H4BB C4B H4BC 109.5 . .
N1 C5A C6B 114.4(3) . .
N1 C5A H5AA 108.6 . .
C6B C5A H5AA 108.6 . .
N1 C5A H5AB 108.6 . .
C6B C5A H5AB 108.6 . .
H5AA C5A H5AB 107.6 . .
C7A C6B C5A 118.4(5) . .
C7A C6B H6B1 107.7 . .
C5A C6B H6B1 107.7 . .
C7A C6B H6B2 107.7 . .
C5A C6B H6B2 107.7 . .
H6B1 C6B H6B2 107.1 . .
C6B C7A C8A 116.1(6) . .
C6B C7A H7AA 108.3 . .
C8A C7A H7AA 108.3 . .
C6B C7A H7AB 108.3 . .
C8A C7A H7AB 108.3 . .
H7AA C7A H7AB 107.4 . .
C7A C8A H8AA 109.5 . .
C7A C8A H8AB 109.5 . .
H8AA C8A H8AB 109.5 . .
C7A C8A H8AC 109.5 . .
H8AA C8A H8AC 109.5 . .
H8AB C8A H8AC 109.5 . .
C6A C5B N1 116.4(6) . .
C6A C5B H5BA 108.2 . .
N1 C5B H5BA 108.2 . .
C6A C5B H5BB 108.2 . .
N1 C5B H5BB 108.2 . .
H5BA C5B H5BB 107.3 . .
C5B C6A C7B 102.0(9) . .
C5B C6A H6AA 111.4 . .
C7B C6A H6AA 111.4 . .
C5B C6A H6AB 111.4 . .
C7B C6A H6AB 111.4 . .
H6AA C6A H6AB 109.2 . .
C8B C7B C6A 110.3(13) . .
C8B C7B H7BA 109.6 . .
C6A C7B H7BA 109.6 . .
C8B C7B H7BB 109.6 . .
C6A C7B H7BB 109.6 . .
H7BA C7B H7BB 108.1 . .
C7B C8B H8BA 109.5 . .
C7B C8B H8BB 109.5 . .
H8BA C8B H8BB 109.5 . .
C7B C8B H8BC 109.5 . .
H8BA C8B H8BC 109.5 . .
H8BB C8B H8BC 109.5 . .
N1 C9 C10 113.7(3) . .
N1 C9 H9A 108.8 . .
C10 C9 H9A 108.8 . .
N1 C9 H9B 108.8 . .
C10 C9 H9B 108.8 . .
H9A C9 H9B 107.7 . .
C11 C10 C9 111.8(3) . .
C11 C10 H10A 109.3 . .
C9 C10 H10A 109.3 . .
C11 C10 H10B 109.3 . .
C9 C10 H10B 109.3 . .
H10A C10 H10B 107.9 . .
C12 C11 C10 113.9(4) . .
C12 C11 H11A 108.8 . .
C10 C11 H11A 108.8 . .
C12 C11 H11B 108.8 . .
C10 C11 H11B 108.8 . .
H11A C11 H11B 107.7 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 N1 114.7(3) . .
C14 C13 H13A 108.6 . .
N1 C13 H13A 108.6 . .
C14 C13 H13B 108.6 . .
N1 C13 H13B 108.6 . .
H13A C13 H13B 107.6 . .
C13 C14 C15 112.7(4) . .
C13 C14 H14A 109.0 . .
C15 C14 H14A 109.0 . .
C13 C14 H14B 109.0 . .
C15 C14 H14B 109.0 . .
H14A C14 H14B 107.8 . .
C16 C15 C14 112.9(5) . .
C16 C15 H15A 109.0 . .
C14 C15 H15A 109.0 . .
C16 C15 H15B 109.0 . .
C14 C15 H15B 109.0 . .
H15A C15 H15B 107.8 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C22 C17 C18 118.5(3) . .
C22 C17 Sb1 121.1(2) . .
C18 C17 Sb1 120.3(2) . .
C19 C18 C17 120.0(3) . .
C19 C18 H18A 120.0 . .
C17 C18 H18A 120.0 . .
C18 C19 C20 120.3(3) . .
C18 C19 H19A 119.8 . .
C20 C19 H19A 119.8 . .
C21 C20 C19 119.7(3) . .
C21 C20 H20A 120.1 . .
C19 C20 H20A 120.1 . .
C20 C21 C22 120.1(3) . .
C20 C21 H21A 120.0 . .
C22 C21 H21A 120.0 . .
C21 C22 C17 121.3(3) . .
C21 C22 H22A 119.3 . .
C17 C22 H22A 119.3 . .
C24 C23 C28 118.6(3) . .
C24 C23 Sb1 123.0(2) . .
C28 C23 Sb1 118.4(2) . .
C23 C24 C25 120.7(3) . .
C23 C24 H24A 119.7 . .
C25 C24 H24A 119.7 . .
C26 C25 C24 120.1(4) . .
C26 C25 H25A 119.9 . .
C24 C25 H25A 119.9 . .
C25 C26 C27 120.0(3) . .
C25 C26 H26A 120.0 . .
C27 C26 H26A 120.0 . .
C26 C27 C28 119.9(4) . .
C26 C27 H27A 120.1 . .
C28 C27 H27A 120.1 . .
C27 C28 C23 120.6(3) . .
C27 C28 H28A 119.7 . .
C23 C28 H28A 119.7 . .
C34 C29 C30 118.9(3) . .
C34 C29 Sb1 122.6(2) . .
C30 C29 Sb1 118.5(2) . .
C31 C30 C29 120.0(3) . .
C31 C30 H30A 120.0 . .
C29 C30 H30A 120.0 . .
C32 C31 C30 120.7(3) . .
C32 C31 H31A 119.6 . .
C30 C31 H31A 119.6 . .
C31 C32 C33 119.6(3) . .
C31 C32 H32A 120.2 . .
C33 C32 H32A 120.2 . .
C32 C33 C34 120.6(3) . .
C32 C33 H33A 119.7 . .
C34 C33 H33A 119.7 . .
C33 C34 C29 120.1(3) . .
C33 C34 H34A 119.9 . .
C29 C34 H34A 119.9 . .
O15 C35 N2 125.9(4) . .
O15 C35 H35A 117.0 . .
N2 C35 H35A 117.0 . .
N2 C36 H36A 109.5 . .
N2 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N2 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N2 C37 H37A 109.5 . .
N2 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
N2 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C9 N1 C1A 108.0(3) . .
C9 N1 C1B 108.0(3) . .
C9 N1 C5A 110.7(3) . .
C9 N1 C5B 110.7(3) . .
C9 N1 C13 110.1(3) . .
C1A N1 C13 111.0(3) . .
C1B N1 C13 111.0(3) . .
C5A N1 C13 108.0(3) . .
C5B N1 C13 108.0(3) . .
C35 N2 C37 122.4(4) . .
C35 N2 C36 119.6(3) . .
C37 N2 C36 116.9(4) . .
Mo1 O1 Ag1 133.00(11) . .
Mo4 O3 Mo1 118.01(10) . .
Mo2 O4 Mo1 117.13(10) . .
Mo2 O5 Ag1 130.26(10) . .
Mo3 O7 Mo2 107.85(9) . .
Mo3 O7 Mo4 109.69(8) . 3_666
Mo2 O7 Mo4 103.95(8) . 3_666
Mo3 O8 Mo2 92.52(7) . .
Mo3 O8 Mo4 92.62(7) . .
Mo2 O8 Mo4 162.19(9) . .
Mo3 O8 Mo3 105.00(8) . 3_666
Mo2 O8 Mo3 97.71(7) . 3_666
Mo4 O8 Mo3 97.41(7) . 3_666
Mo3 O8 Mo1 165.10(9) . .
Mo2 O8 Mo1 85.31(6) . .
Mo4 O8 Mo1 85.35(6) . .
Mo3 O8 Mo1 89.89(6) 3_666 .
Mo3 O12 Mo4 107.89(9) . .
Mo3 O12 Mo2 110.07(8) . 3_666
Mo4 O12 Mo2 104.65(8) . 3_666
Mo3 O14 Mo1 120.22(9) . 3_666
O2 Mo1 O1 105.49(11) . .
O2 Mo1 O3 105.42(10) . .
O1 Mo1 O3 97.19(10) . .
O2 Mo1 O4 103.28(10) . .
O1 Mo1 O4 96.54(9) . .
O3 Mo1 O4 143.40(8) . .
O2 Mo1 O14 94.66(9) . 3_666
O1 Mo1 O14 159.84(9) . 3_666
O3 Mo1 O14 77.68(8) . 3_666
O4 Mo1 O14 77.81(8) . 3_666
O2 Mo1 O8 163.96(9) . .
O1 Mo1 O8 90.51(8) . .
O3 Mo1 O8 73.00(7) . .
O4 Mo1 O8 73.12(7) . .
O14 Mo1 O8 69.34(6) 3_666 .
O6 Mo2 O5 105.78(10) . .
O6 Mo2 O4 101.50(9) . .
O5 Mo2 O4 100.87(9) . .
O6 Mo2 O7 98.86(9) . .
O5 Mo2 O7 97.34(9) . .
O4 Mo2 O7 147.72(8) . .
O6 Mo2 O8 161.93(8) . .
O5 Mo2 O8 91.67(8) . .
O4 Mo2 O8 79.24(8) . .
O7 Mo2 O8 73.77(7) . .
O6 Mo2 O12 89.96(8) . 3_666
O5 Mo2 O12 162.47(8) . 3_666
O4 Mo2 O12 83.04(8) . 3_666
O7 Mo2 O12 72.14(7) . 3_666
O8 Mo2 O12 72.13(7) . 3_666
O6 Mo2 Mo3 134.28(7) . .
O5 Mo2 Mo3 83.97(7) . .
O4 Mo2 Mo3 120.76(6) . .
O7 Mo2 Mo3 35.53(5) . .
O8 Mo2 Mo3 41.52(5) . .
O12 Mo2 Mo3 79.43(5) 3_666 .
O13 Mo3 O14 104.93(9) . .
O13 Mo3 O7 101.75(9) . .
O14 Mo3 O7 96.24(9) . .
O13 Mo3 O12 101.34(9) . .
O14 Mo3 O12 95.75(8) . .
O7 Mo3 O12 150.19(8) . .
O13 Mo3 O8 99.52(8) . .
O14 Mo3 O8 155.55(8) . .
O7 Mo3 O8 79.01(7) . .
O12 Mo3 O8 78.80(7) . .
O13 Mo3 O8 174.48(8) . 3_666
O14 Mo3 O8 80.55(8) . 3_666
O7 Mo3 O8 78.03(7) . 3_666
O12 Mo3 O8 77.18(7) . 3_666
O8 Mo3 O8 75.00(8) . 3_666
O13 Mo3 Mo2 90.91(7) . .
O14 Mo3 Mo2 132.83(7) . .
O7 Mo3 Mo2 36.62(6) . .
O12 Mo3 Mo2 124.74(5) . .
O8 Mo3 Mo2 45.96(5) . .
O8 Mo3 Mo2 85.69(5) 3_666 .
O13 Mo3 Mo4 90.19(7) . .
O14 Mo3 Mo4 132.27(6) . .
O7 Mo3 Mo4 125.09(6) . .
O12 Mo3 Mo4 36.53(5) . .
O8 Mo3 Mo4 46.09(5) . .
O8 Mo3 Mo4 85.53(5) 3_666 .
Mo2 Mo3 Mo4 90.742(10) . .
O11 Mo4 O9 105.62(10) . .
O11 Mo4 O3 101.67(9) . .
O9 Mo4 O3 101.29(9) . .
O11 Mo4 O12 99.82(9) . .
O9 Mo4 O12 97.41(9) . .
O3 Mo4 O12 146.39(8) . .
O11 Mo4 O8 162.34(9) . .
O9 Mo4 O8 91.57(9) . .
O3 Mo4 O8 78.38(8) . .
O12 Mo4 O8 73.39(7) . .
O11 Mo4 O7 90.43(9) . 3_666
O9 Mo4 O7 162.10(9) . 3_666
O3 Mo4 O7 82.72(7) . 3_666
O12 Mo4 O7 71.55(7) . 3_666
O8 Mo4 O7 72.00(6) . 3_666
O11 Mo4 Mo3 135.24(7) . .
O9 Mo4 Mo3 83.58(7) . .
O3 Mo4 Mo3 119.68(6) . .
O12 Mo4 Mo3 35.58(5) . .
O8 Mo4 Mo3 41.30(5) . .
O7 Mo4 Mo3 79.36(5) 3_666 .
O1 Ag1 O5 80.10(7) . .
O1 Ag1 Sb1 137.99(5) . .
O5 Ag1 Sb1 134.66(5) . .
C17 Sb1 C29 99.61(12) . .
C17 Sb1 C23 98.08(12) . .
C29 Sb1 C23 99.45(12) . .
C17 Sb1 Ag1 120.83(8) . .
C29 Sb1 Ag1 120.76(8) . .
C23 Sb1 Ag1 113.85(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A N1 1.505(5) .
C1A C2B 1.585(7) .
C1A H1AA 0.9900 .
C1A H1AB 0.9900 .
C2B C3A 1.344(8) .
C2B H2BA 0.9900 .
C2B H2BB 0.9900 .
C3A C4A 1.517(9) .
C3A H3AA 0.9900 .
C3A H3AB 0.9900 .
C4A H4AA 0.9800 .
C4A H4AB 0.9800 .
C4A H4AC 0.9800 .
C1B C2A 1.434(17) .
C1B N1 1.505(5) .
C1B H1B1 0.9900 .
C1B H1B2 0.9900 .
C2A C3B 1.325(17) .
C2A H2A1 0.9900 .
C2A H2A2 0.9900 .
C3B C4B 1.37(3) .
C3B H3B1 0.9900 .
C3B H3B2 0.9900 .
C4B H4BA 0.9800 .
C4B H4BB 0.9800 .
C4B H4BC 0.9800 .
C5A N1 1.522(5) .
C5A C6B 1.584(7) .
C5A H5AA 0.9900 .
C5A H5AB 0.9900 .
C6B C7A 1.450(9) .
C6B H6B1 0.9900 .
C6B H6B2 0.9900 .
C7A C8A 1.473(8) .
C7A H7AA 0.9900 .
C7A H7AB 0.9900 .
C8A H8AA 0.9800 .
C8A H8AB 0.9800 .
C8A H8AC 0.9800 .
C5B C6A 1.367(12) .
C5B N1 1.522(5) .
C5B H5BA 0.9900 .
C5B H5BB 0.9900 .
C6A C7B 1.59(2) .
C6A H6AA 0.9900 .
C6A H6AB 0.9900 .
C7B C8B 1.54(2) .
C7B H7BA 0.9900 .
C7B H7BB 0.9900 .
C8B H8BA 0.9800 .
C8B H8BB 0.9800 .
C8B H8BC 0.9800 .
C9 N1 1.503(4) .
C9 C10 1.521(5) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.498(6) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.483(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.506(6) .
C13 N1 1.522(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.533(6) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.451(7) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C22 1.384(4) .
C17 C18 1.387(5) .
C17 Sb1 2.121(3) .
C18 C19 1.382(5) .
C18 H18A 0.9500 .
C19 C20 1.384(5) .
C19 H19A 0.9500 .
C20 C21 1.365(5) .
C20 H20A 0.9500 .
C21 C22 1.371(5) .
C21 H21A 0.9500 .
C22 H22A 0.9500 .
C23 C24 1.377(4) .
C23 C28 1.386(5) .
C23 Sb1 2.125(3) .
C24 C25 1.385(5) .
C24 H24A 0.9500 .
C25 C26 1.370(6) .
C25 H25A 0.9500 .
C26 C27 1.372(6) .
C26 H26A 0.9500 .
C27 C28 1.386(5) .
C27 H27A 0.9500 .
C28 H28A 0.9500 .
C29 C34 1.389(4) .
C29 C30 1.389(5) .
C29 Sb1 2.123(3) .
C30 C31 1.385(5) .
C30 H30A 0.9500 .
C31 C32 1.370(5) .
C31 H31A 0.9500 .
C32 C33 1.371(5) .
C32 H32A 0.9500 .
C33 C34 1.385(5) .
C33 H33A 0.9500 .
C34 H34A 0.9500 .
C35 O15 1.206(4) .
C35 N2 1.335(5) .
C35 H35A 0.9500 .
C36 N2 1.449(5) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 N2 1.433(5) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
O1 Mo1 1.716(2) .
O1 Ag1 2.331(2) .
O2 Mo1 1.687(2) .
O3 Mo4 1.8934(19) .
O3 Mo1 1.910(2) .
O4 Mo2 1.8864(19) .
O4 Mo1 1.922(2) .
O5 Mo2 1.718(2) .
O5 Ag1 2.396(2) .
O6 Mo2 1.690(2) .
O7 Mo3 1.9390(19) .
O7 Mo2 1.9906(19) .
O7 Mo4 2.3285(19) 3_666
O8 Mo3 2.1074(18) .
O8 Mo2 2.2856(19) .
O8 Mo4 2.3004(19) .
O8 Mo3 2.3529(18) 3_666
O8 Mo1 2.5045(19) .
O9 Mo4 1.702(2) .
O11 Mo4 1.696(2) .
O12 Mo3 1.9505(19) .
O12 Mo4 1.9951(19) .
O12 Mo2 2.3051(18) 3_666
O13 Mo3 1.6920(19) .
O14 Mo3 1.7465(19) .
O14 Mo1 2.2048(19) 3_666
Mo2 Mo3 3.1763(3) .
Mo3 Mo4 3.1899(4) .
Ag1 Sb1 2.6013(3) .
