#------------------------------------------------------------------------------
#$Date: 2020-03-05 02:08:00 +0200 (Thu, 05 Mar 2020) $
#$Revision: 248942 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/30/7703041.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_7703041
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            'C73 H117 Ag2 Mo8 N5 O28 P2'
_chemical_formula_weight         2557.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                92.0270(10)
_cell_angle_beta                 100.3140(10)
_cell_angle_gamma                98.9260(10)
_cell_formula_units_Z            2
_cell_length_a                   16.5619(3)
_cell_length_b                   16.8748(2)
_cell_length_c                   16.9072(2)
_cell_measurement_reflns_used    22539
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.4250
_cell_measurement_theta_min      3.5440
_cell_volume                     4582.85(12)
_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 0.997
_diffrn_measured_fraction_theta_max 0.829
_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  0.0203
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43858
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.638
_diffrn_reflns_theta_min         3.316
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.582
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97952
_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    1.854
_exptl_crystal_description       block
_exptl_crystal_F_000             2548
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         21452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0263
_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)+(0.0216P)²+1.8031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0581
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17765
_reflns_number_total             21452
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c9dt04043a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7703041--7703051.cif.'
_cod_original_cell_volume        4582.84(11)
_cod_database_code               7703041
_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   0.764
_shelx_estimated_absorpt_t_max   0.764
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.17240(16) 0.53664(15) 1.22257(15) 0.0196(6) Uani 1 1 d . . . . .
C2 C 0.24176(19) 0.59256(18) 1.22306(19) 0.0350(7) Uani 1 1 d . . . . .
H2 H 0.281219 0.582798 1.190975 0.042 Uiso 1 1 calc R U . . .
N2 N -0.00637(16) 0.93202(16) 0.59067(16) 0.0367(7) Uani 1 1 d . . . . .
C3 C 0.2542(2) 0.66391(19) 1.2709(2) 0.0408(8) Uani 1 1 d . . . . .
H3 H 0.302981 0.702525 1.273081 0.049 Uiso 1 1 calc R U . . .
C4 C 0.19508(19) 0.67761(17) 1.31467(18) 0.0298(7) Uani 1 1 d . . . . .
H4 H 0.201350 0.726748 1.346065 0.036 Uiso 1 1 calc R U . . .
N4 N 0.11480(15) 0.54845(15) 1.26845(15) 0.0319(6) Uani 1 1 d . . . . .
C40 C 0.1988(2) 0.4782(2) 0.4629(2) 0.0484(9) Uani 1 1 d . . . . .
H40A H 0.168284 0.476941 0.407455 0.073 Uiso 1 1 calc R U . . .
H40B H 0.238890 0.440862 0.465782 0.073 Uiso 1 1 calc R U . . .
H40C H 0.159529 0.462130 0.498728 0.073 Uiso 1 1 calc R U . . .
C41 C 0.10526(17) 0.99793(16) 0.18079(15) 0.0209(6) Uani 1 1 d . . . . .
C42 C 0.14393(18) 1.07557(17) 0.20772(16) 0.0270(6) Uani 1 1 d . . . . .
H42A H 0.195363 1.084496 0.244731 0.032 Uiso 1 1 calc R U . . .
C43 C 0.03072(17) 0.98543(17) 0.12741(17) 0.0266(6) Uani 1 1 d . . . . .
H43A H 0.004519 0.932267 0.108798 0.032 Uiso 1 1 calc R U . . .
C44 C -0.0058(2) 1.04951(19) 0.1011(2) 0.0392(8) Uani 1 1 d . . . . .
H44A H -0.057550 1.040574 0.064563 0.047 Uiso 1 1 calc R U . . .
C45 C 0.0324(2) 1.12745(19) 0.12731(19) 0.0360(8) Uani 1 1 d . . . . .
H45A H 0.006946 1.171788 0.108757 0.043 Uiso 1 1 calc R U . . .
C46 C 0.1066(2) 1.14001(18) 0.17993(18) 0.0340(7) Uani 1 1 d . . . . .
H46A H 0.132957 1.193335 0.197700 0.041 Uiso 1 1 calc R U . . .
C53 C 0.71929(17) 0.85439(16) 0.12490(16) 0.0219(6) Uani 1 1 d . . . . .
H53A H 0.725729 0.797227 0.128765 0.026 Uiso 1 1 calc R U . . .
H53B H 0.678835 0.857852 0.074884 0.026 Uiso 1 1 calc R U . . .
C54 C 0.8020(2) 0.90143(19) 0.11577(19) 0.0369(8) Uani 1 1 d . . . . .
H54A H 0.846835 0.887689 0.157497 0.044 Uiso 1 1 calc R U . . .
H54B H 0.801113 0.959769 0.122713 0.044 Uiso 1 1 calc R U . . .
C55 C 0.8187(2) 0.88058(19) 0.03114(19) 0.0364(8) Uani 1 1 d . . . . .
H55A H 0.771308 0.890936 -0.009678 0.044 Uiso 1 1 calc R U . . .
H55B H 0.869029 0.916766 0.022571 0.044 Uiso 1 1 calc R U . . .
C56 C 0.8308(2) 0.7951(2) 0.0181(2) 0.0463(9) Uani 1 1 d . . . . .
H56A H 0.841087 0.786129 -0.036607 0.070 Uiso 1 1 calc R U . . .
H56B H 0.878578 0.784565 0.057280 0.070 Uiso 1 1 calc R U . . .
H56C H 0.780739 0.758704 0.024991 0.070 Uiso 1 1 calc R U . . .
C57 C 0.67077(18) 0.96642(16) 0.19619(17) 0.0274(7) Uani 1 1 d . . . . .
H57A H 0.645845 0.978705 0.243296 0.033 Uiso 1 1 calc R U . . .
H57B H 0.726509 1.000000 0.203758 0.033 Uiso 1 1 calc R U . . .
C58 C 0.6176(2) 0.99053(17) 0.12151(18) 0.0320(7) Uani 1 1 d . . . . .
H58A H 0.562765 0.955015 0.110643 0.038 Uiso 1 1 calc R U . . .
H58B H 0.644761 0.984496 0.074561 0.038 Uiso 1 1 calc R U . . .
C59 C 0.6056(2) 1.07717(18) 0.1335(2) 0.0416(9) Uani 1 1 d . . . . .
H59A H 0.660099 1.112811 0.139615 0.050 Uiso 1 1 calc R U . . .
H59B H 0.583594 1.084014 0.183557 0.050 Uiso 1 1 calc R U . . .
C60 C 0.5459(2) 1.1016(2) 0.0628(3) 0.0597(12) Uani 1 1 d . . . . .
H60A H 0.539545 1.157692 0.072301 0.089 Uiso 1 1 calc R U . . .
H60B H 0.568086 1.095749 0.013257 0.089 Uiso 1 1 calc R U . . .
H60C H 0.491642 1.066975 0.057165 0.089 Uiso 1 1 calc R U . . .
C61 C 0.59692(16) 0.82492(16) 0.18541(15) 0.0208(6) Uani 1 1 d . . . . .
H61A H 0.565237 0.830395 0.130936 0.025 Uiso 1 1 calc R U . . .
H61B H 0.605747 0.768328 0.188478 0.025 Uiso 1 1 calc R U . . .
C62 C 0.54488(17) 0.84241(17) 0.24645(17) 0.0261(6) Uani 1 1 d . . . . .
H62A H 0.525101 0.894238 0.236467 0.031 Uiso 1 1 calc R U . . .
H62B H 0.579023 0.846868 0.301321 0.031 Uiso 1 1 calc R U . . .
C63 C 0.47043(18) 0.77514(18) 0.24052(18) 0.0313(7) Uani 1 1 d . . . . .
H63A H 0.428374 0.794623 0.267742 0.038 Uiso 1 1 calc R U . . .
H63B H 0.444896 0.762210 0.183041 0.038 Uiso 1 1 calc R U . . .
C64 C 0.4926(2) 0.69911(19) 0.2776(2) 0.0425(9) Uani 1 1 d . . . . .
H64A H 0.442307 0.658554 0.271823 0.064 Uiso 1 1 calc R U . . .
H64B H 0.533155 0.678567 0.250131 0.064 Uiso 1 1 calc R U . . .
H64C H 0.516617 0.711010 0.334913 0.064 Uiso 1 1 calc R U . . .
C65 C 0.73603(17) 0.86830(17) 0.27538(16) 0.0246(6) Uani 1 1 d . . . . .
H65A H 0.792428 0.898335 0.275743 0.029 Uiso 1 1 calc R U . . .
H65B H 0.713756 0.893688 0.318712 0.029 Uiso 1 1 calc R U . . .
C66 C 0.74436(18) 0.78301(17) 0.29609(16) 0.0284(7) Uani 1 1 d . . . . .
H66A H 0.773665 0.758541 0.257834 0.034 Uiso 1 1 calc R U . . .
H66B H 0.688515 0.750325 0.291894 0.034 Uiso 1 1 calc R U . . .
C67 C 0.79318(19) 0.7843(2) 0.38161(17) 0.0339(8) Uani 1 1 d . . . . .
H67A H 0.849459 0.815694 0.384502 0.041 Uiso 1 1 calc R U . . .
H67B H 0.765055 0.811924 0.418782 0.041 Uiso 1 1 calc R U . . .
C68 C 0.8013(2) 0.7011(2) 0.40916(19) 0.0456(9) Uani 1 1 d . . . . .
H68A H 0.833130 0.705444 0.464338 0.068 Uiso 1 1 calc R U . . .
H68B H 0.745828 0.670083 0.407640 0.068 Uiso 1 1 calc R U . . .
H68C H 0.830263 0.673854 0.373348 0.068 Uiso 1 1 calc R U . . .
C69 C 0.07417(17) 0.83167(16) 0.22008(17) 0.0262(6) Uani 1 1 d . . . . .
C70 C 0.04289(19) 0.82509(19) 0.2906(2) 0.0352(7) Uani 1 1 d . . . . .
H70A H 0.065517 0.862855 0.335027 0.042 Uiso 1 1 calc R U . . .
C71 C -0.0209(2) 0.7640(2) 0.2966(3) 0.0498(10) Uani 1 1 d . . . . .
H71A H -0.042849 0.760028 0.344788 0.060 Uiso 1 1 calc R U . . .
C72 C -0.0525(2) 0.7093(2) 0.2331(3) 0.0549(11) Uani 1 1 d . . . . .
H72A H -0.097296 0.667612 0.236302 0.066 Uiso 1 1 calc R U . . .
C73 C -0.0192(3) 0.7148(2) 0.1645(3) 0.0621(12) Uani 1 1 d . . . . .
H73A H -0.039695 0.675333 0.121174 0.074 Uiso 1 1 calc R U . . .
C74 C 0.0430(2) 0.77615(19) 0.15729(19) 0.0402(8) Uani 1 1 d . . . . .
H74A H 0.064410 0.779978 0.108784 0.048 Uiso 1 1 calc R U . . .
C39 C 0.2446(2) 0.56255(18) 0.48884(17) 0.0341(7) Uani 1 1 d . . . . .
H39A H 0.283274 0.578871 0.451783 0.041 Uiso 1 1 calc R U . . .
H39B H 0.203908 0.600140 0.484731 0.041 Uiso 1 1 calc R U . . .
C5 C 0.12709(18) 0.61983(17) 1.31268(17) 0.0291(7) Uani 1 1 d . . . . .
H5 H 0.086597 0.629806 1.343440 0.035 Uiso 1 1 calc R U . . .
C6 C -0.0037(2) 0.4741(2) 1.1092(2) 0.0552(12) Uani 1 1 d . . . . .
H6 H 0.015660 0.527261 1.132501 0.066 Uiso 1 1 calc R U . . .
C7 C 0.04892(16) 0.41920(16) 1.11631(16) 0.0201(6) Uani 1 1 d . . . . .
C8 C 0.0205(2) 0.3444(2) 1.0831(3) 0.0568(12) Uani 1 1 d . . . . .
H8 H 0.056412 0.305387 1.087298 0.068 Uiso 1 1 calc R U . . .
C9 C -0.0601(2) 0.3241(2) 1.0432(3) 0.0757(16) Uani 1 1 d . . . . .
H9 H -0.079495 0.270594 1.020867 0.091 Uiso 1 1 calc R U . . .
C10 C -0.11318(19) 0.3787(2) 1.0346(2) 0.0439(9) Uani 1 1 d . . . . .
H10 H -0.168492 0.364275 1.005405 0.053 Uiso 1 1 calc R U . . .
C11 C -0.0854(2) 0.4535(2) 1.0684(2) 0.0581(12) Uani 1 1 d . . . . .
H11 H -0.121566 0.492240 1.064414 0.070 Uiso 1 1 calc R U . . .
C12 C 0.17191(18) 0.36813(16) 1.24000(15) 0.0227(6) Uani 1 1 d . . . . .
C13 C 0.2488(2) 0.34349(19) 1.2581(2) 0.0378(8) Uani 1 1 d . . . . .
H13 H 0.290857 0.361613 1.228270 0.045 Uiso 1 1 calc R U . . .
C14 C 0.2645(2) 0.2925(2) 1.3195(2) 0.0505(10) Uani 1 1 d . . . . .
H14 H 0.317534 0.276326 1.332100 0.061 Uiso 1 1 calc R U . . .
C15 C 0.2044(2) 0.2656(2) 1.3615(2) 0.0448(9) Uani 1 1 d . . . . .
H15 H 0.215621 0.230950 1.403819 0.054 Uiso 1 1 calc R U . . .
C16 C 0.1271(2) 0.2883(2) 1.34305(19) 0.0442(9) Uani 1 1 d . . . . .
H16 H 0.084743 0.268435 1.371865 0.053 Uiso 1 1 calc R U . . .
C17 C 0.1110(2) 0.34019(18) 1.28256(17) 0.0341(7) Uani 1 1 d . . . . .
H17 H 0.057967 0.356426 1.270478 0.041 Uiso 1 1 calc R U . . .
C18 C 0.0936(3) 0.5135(3) 0.6862(3) 0.0850(16) Uani 1 1 d . . . . .
H18A H 0.057807 0.464840 0.697307 0.127 Uiso 1 1 calc R U . . .
H18B H 0.144658 0.499120 0.672225 0.127 Uiso 1 1 calc R U . . .
H18C H 0.107788 0.550930 0.734092 0.127 Uiso 1 1 calc R U . . .
C19 C 0.0499(3) 0.5514(3) 0.6192(3) 0.0666(12) Uani 1 1 d . . . . .
H19A H 0.034561 0.512670 0.571533 0.080 Uiso 1 1 calc R U . . .
H19B H -0.002275 0.564433 0.633345 0.080 Uiso 1 1 calc R U . . .
C20 C 0.0580(3) 0.6606(3) 0.5343(2) 0.0658(13) Uani 1 1 d . . . . .
H20A H 0.006225 0.676053 0.546909 0.079 Uiso 1 1 calc R U . . .
H20B H 0.042853 0.623129 0.485645 0.079 Uiso 1 1 calc R U . . .
C21 C 0.1138(3) 0.7335(2) 0.5178(2) 0.0674(14) Uani 1 1 d . . . . .
H21A H 0.085322 0.759424 0.472431 0.101 Uiso 1 1 calc R U . . .
H21B H 0.128085 0.771043 0.565685 0.101 Uiso 1 1 calc R U . . .
H21C H 0.164676 0.718172 0.504482 0.101 Uiso 1 1 calc R U . . .
C22 C -0.09515(19) 0.9344(2) 0.5787(2) 0.0426(9) Uani 1 1 d . . . . .
H22A H -0.108923 0.955126 0.628688 0.064 Uiso 1 1 calc R U . . .
H22B H -0.110007 0.969737 0.535521 0.064 Uiso 1 1 calc R U . . .
H22C H -0.126321 0.880117 0.563891 0.064 Uiso 1 1 calc R U . . .
C23 C 0.0447(2) 0.9679(2) 0.6653(2) 0.0532(10) Uani 1 1 d . . . . .
H23A H 0.009074 0.983253 0.701687 0.080 Uiso 1 1 calc R U . . .
H23B H 0.077899 0.929044 0.690443 0.080 Uiso 1 1 calc R U . . .
H23C H 0.081851 1.015718 0.654462 0.080 Uiso 1 1 calc R U . . .
C24 C 0.0273(2) 0.9060(2) 0.5310(2) 0.0461(9) Uani 1 1 d . . . . .
H24A H 0.085854 0.907765 0.541311 0.055 Uiso 1 1 calc R U . . .
C25 C 0.1603(2) 0.7810(2) 0.7695(2) 0.0530(10) Uani 1 1 d . . . . .
H25A H 0.127197 0.777427 0.812172 0.080 Uiso 1 1 calc R U . . .
H25B H 0.188833 0.836343 0.769168 0.080 Uiso 1 1 calc R U . . .
H25C H 0.123666 0.765193 0.717246 0.080 Uiso 1 1 calc R U . . .
C26 C 0.2242(2) 0.7251(2) 0.78471(19) 0.0392(8) Uani 1 1 d . . . . .
H26A H 0.260168 0.740640 0.838102 0.047 Uiso 1 1 calc R U . . .
H26B H 0.195035 0.669526 0.786206 0.047 Uiso 1 1 calc R U . . .
C28 C 0.33793(18) 0.66742(18) 0.73802(16) 0.0273(6) Uani 1 1 d . . . . .
H28A H 0.304844 0.613298 0.738254 0.033 Uiso 1 1 calc R U . . .
H28B H 0.371372 0.681069 0.792831 0.033 Uiso 1 1 calc R U . . .
O28 O 0.09650(15) 0.62180(15) 0.59892(15) 0.0497(6) Uani 1 1 d . . . . .
C29 C 0.44280(19) 0.59341(17) 0.70222(17) 0.0287(7) Uani 1 1 d . . . . .
H29A H 0.401284 0.543778 0.698426 0.034 Uiso 1 1 calc R U . . .
H29B H 0.471624 0.603080 0.759113 0.034 Uiso 1 1 calc R U . . .
C31 C 0.5152(2) 0.4917(2) 0.64466(19) 0.0446(9) Uani 1 1 d . . . . .
H31A H 0.527038 0.472710 0.699629 0.054 Uiso 1 1 calc R U . . .
H31B H 0.461750 0.460119 0.616374 0.054 Uiso 1 1 calc R U . . .
C30 C 0.5064(2) 0.57913(18) 0.6507(2) 0.0361(8) Uani 1 1 d . . . . .
H30A H 0.488941 0.597001 0.596052 0.043 Uiso 1 1 calc R U . . .
H30B H 0.560970 0.611577 0.674577 0.043 Uiso 1 1 calc R U . . .
C32 C 0.5825(3) 0.4764(2) 0.6011(2) 0.0559(11) Uani 1 1 d . . . . .
H32A H 0.585308 0.418778 0.599023 0.084 Uiso 1 1 calc R U . . .
H32B H 0.570518 0.493837 0.546160 0.084 Uiso 1 1 calc R U . . .
H32C H 0.635842 0.506435 0.629461 0.084 Uiso 1 1 calc R U . . .
C38 C 0.29328(19) 0.56892(18) 0.57433(17) 0.0302(7) Uani 1 1 d . . . . .
H38A H 0.254081 0.562087 0.612377 0.036 Uiso 1 1 calc R U . . .
H38B H 0.327112 0.525290 0.581147 0.036 Uiso 1 1 calc R U . . .
C37 C 0.34978(17) 0.64932(16) 0.59386(15) 0.0217(6) Uani 1 1 d . . . . .
H37A H 0.315788 0.692440 0.582887 0.026 Uiso 1 1 calc R U . . .
H37B H 0.390406 0.654250 0.557178 0.026 Uiso 1 1 calc R U . . .
C36 C 0.6430(2) 0.8582(2) 0.84026(18) 0.0384(8) Uani 1 1 d . . . . .
H36A H 0.676121 0.911182 0.838129 0.058 Uiso 1 1 calc R U . . .
H36B H 0.618039 0.857263 0.888668 0.058 Uiso 1 1 calc R U . . .
H36C H 0.678864 0.816991 0.841913 0.058 Uiso 1 1 calc R U . . .
C35 C 0.57449(18) 0.84114(17) 0.76589(16) 0.0282(6) Uani 1 1 d . . . . .
H35A H 0.599944 0.843220 0.717145 0.034 Uiso 1 1 calc R U . . .
H35B H 0.539110 0.883497 0.763906 0.034 Uiso 1 1 calc R U . . .
C34 C 0.52009(19) 0.75893(17) 0.76531(16) 0.0287(7) Uani 1 1 d . . . . .
H34A H 0.555769 0.716835 0.773187 0.034 Uiso 1 1 calc R U . . .
H34B H 0.489076 0.758702 0.810236 0.034 Uiso 1 1 calc R U . . .
C33 C 0.45894(17) 0.74054(16) 0.68554(16) 0.0239(6) Uani 1 1 d . . . . .
H33A H 0.427405 0.785681 0.676262 0.029 Uiso 1 1 calc R U . . .
H33B H 0.490987 0.737976 0.641650 0.029 Uiso 1 1 calc R U . . .
N1 N 0.68152(14) 0.87867(13) 0.19550(13) 0.0200(5) Uani 1 1 d . . . . .
N3 N 0.39716(14) 0.66281(13) 0.68004(12) 0.0216(5) Uani 1 1 d . . . . .
O1 O 0.31946(10) 0.54547(10) 0.87306(10) 0.0162(4) Uani 1 1 d . . . . .
O2 O 0.24464(11) 0.40426(11) 0.77571(10) 0.0234(4) Uani 1 1 d . . . . .
O3 O 0.34967(10) 0.33782(10) 0.89995(10) 0.0152(4) Uani 1 1 d . . . . .
O4 O 0.37548(11) 0.69867(10) 0.94843(10) 0.0208(4) Uani 1 1 d . . . . .
O5 O 0.30492(11) 0.58079(11) 1.03216(10) 0.0199(4) Uani 1 1 d . . . . .
O6 O 0.47758(10) 0.61560(9) 1.05896(9) 0.0123(3) Uani 1 1 d . . . . .
O7 O 0.22806(11) 0.41894(11) 0.93199(11) 0.0207(4) Uani 1 1 d . . . . .
O8 O 0.41588(10) 0.47614(9) 0.98471(9) 0.0126(3) Uani 1 1 d . . . . .
O9 O 0.43870(11) 0.24734(10) 1.00659(10) 0.0186(4) Uani 1 1 d . . . . .
O10 O 0.50830(10) 0.40085(10) 1.08709(9) 0.0133(4) Uani 1 1 d . . . . .
O11 O 0.33982(11) 0.34103(10) 1.06313(10) 0.0191(4) Uani 1 1 d . . . . .
O12 O 0.57876(10) 0.54416(10) 1.17314(9) 0.0153(4) Uani 1 1 d . . . . .
O13 O 0.40944(11) 0.49721(10) 1.15371(10) 0.0179(4) Uani 1 1 d . . . . .
O14 O -0.01079(15) 0.87976(17) 0.46382(16) 0.0639(8) Uani 1 1 d . . . . .
O15 O 0.34867(10) 0.84257(10) 0.54595(10) 0.0161(4) Uani 1 1 d . . . . .
O16 O 0.43785(11) 0.74646(10) 0.46829(11) 0.0211(4) Uani 1 1 d . . . . .
O17 O 0.50724(10) 0.89527(10) 0.41590(9) 0.0131(3) Uani 1 1 d . . . . .
O18 O 0.57751(10) 1.03347(10) 0.35348(9) 0.0153(4) Uani 1 1 d . . . . .
O19 O 0.40823(11) 0.98501(10) 0.31497(10) 0.0176(4) Uani 1 1 d . . . . .
O20 O 0.47724(10) 1.11145(10) 0.43334(9) 0.0138(4) Uani 1 1 d . . . . .
O21 O 0.33734(11) 0.83554(10) 0.37873(10) 0.0189(4) Uani 1 1 d . . . . .
O22 O 0.41550(10) 0.97614(9) 0.48599(9) 0.0124(3) Uani 1 1 d . . . . .
O23 O 0.30442(11) 1.07813(11) 0.39999(10) 0.0201(4) Uani 1 1 d . . . . .
O24 O 0.37577(11) 1.20253(11) 0.50821(11) 0.0228(4) Uani 1 1 d . . . . .
O25 O 0.22852(11) 0.92355(11) 0.47003(10) 0.0198(4) Uani 1 1 d . . . . .
O26 O 0.32155(10) 1.05342(10) 0.56403(10) 0.0167(4) Uani 1 1 d . . . . .
O27 O 0.24542(11) 0.91810(11) 0.63231(10) 0.0218(4) Uani 1 1 d . . . . .
C27 C 0.27832(19) 0.7268(2) 0.72144(18) 0.0343(7) Uani 1 1 d . . . . .
H27A H 0.310106 0.781549 0.721497 0.041 Uiso 1 1 calc R U . . .
H27B H 0.242790 0.713130 0.667562 0.041 Uiso 1 1 calc R U . . .
Mo1 Mo 0.41462(2) 0.34116(2) 1.00473(2) 0.01302(5) Uani 1 1 d . . . . .
Mo2 Mo 0.48843(2) 0.51148(2) 1.10134(2) 0.01176(5) Uani 1 1 d . . . . .
Mo3 Mo 0.37662(2) 0.60171(2) 0.97105(2) 0.01360(5) Uani 1 1 d . . . . .
Mo4 Mo 0.30000(2) 0.43057(2) 0.86938(2) 0.01521(5) Uani 1 1 d . . . . .
Mo5 Mo 0.41278(2) 0.83975(2) 0.46346(2) 0.01338(5) Uani 1 1 d . . . . .
Mo6 Mo 0.30070(2) 0.93784(2) 0.55816(2) 0.01448(5) Uani 1 1 d . . . . .
Mo7 Mo 0.37770(2) 1.10441(2) 0.48650(2) 0.01432(5) Uani 1 1 d . . . . .
Mo8 Mo 0.48827(2) 1.00427(2) 0.39467(2) 0.01160(5) Uani 1 1 d . . . . .
Ag1 Ag 0.24986(2) 0.43999(2) 1.07152(2) 0.03007(6) Uani 1 1 d . . . . .
Ag2 Ag 0.25438(2) 0.94419(2) 0.33701(2) 0.02795(5) Uani 1 1 d . . . . .
P1 P 0.15739(4) 0.91489(4) 0.21544(4) 0.01832(14) Uani 1 1 d . . . . .
P2 P 0.15848(4) 0.44098(4) 1.16348(4) 0.01844(14) Uani 1 1 d . . . . .
C47A C 0.20194(17) 0.88425(16) 0.13043(16) 0.0228(6) Uiso 0.5 1 d . . P A 1
C50A C 0.2642(2) 0.8271(2) 0.0044(2) 0.0436(8) Uiso 0.5 1 d . . P A 1
H50A H 0.288283 0.809972 -0.038831 0.052 Uiso 0.5 1 calc R U P A 1
C75 C 0.2472(4) 0.8207(4) 0.1425(4) 0.0252(13) Uiso 0.5 1 d . . P A 1
H75A H 0.257420 0.799657 0.194090 0.030 Uiso 0.5 1 calc R U P A 1
C76 C 0.2765(4) 0.7892(4) 0.0798(3) 0.0232(12) Uiso 0.5 1 d . . P A 1
H76A H 0.304050 0.743799 0.085702 0.028 Uiso 0.5 1 calc R U P A 1
N5A N 0.1851(4) 0.9146(4) 0.0571(4) 0.0330(18) Uiso 0.5 1 d . . P A 1
C49A C 0.2193(5) 0.8857(5) -0.0044(5) 0.035(2) Uiso 0.5 1 d . . P A 1
H49A H 0.210237 0.908688 -0.055071 0.042 Uiso 0.5 1 calc R U P A 1
C47B C 0.20194(17) 0.88425(16) 0.13043(16) 0.0228(6) Uiso 0.5 1 d . . P A 2
C50B C 0.2642(2) 0.8271(2) 0.0044(2) 0.0436(8) Uiso 0.5 1 d . . P A 2
H50B H 0.278964 0.800042 -0.039788 0.052 Uiso 0.5 1 calc R U P A 2
C77 C 0.2764(4) 0.8541(4) 0.1446(4) 0.0365(16) Uiso 0.5 1 d . . P A 2
H77A H 0.306338 0.853094 0.197937 0.044 Uiso 0.5 1 calc R U P A 2
C78 C 0.3066(5) 0.8252(5) 0.0784(4) 0.0483(19) Uiso 0.5 1 d . . P A 2
H78A H 0.357297 0.804342 0.086784 0.058 Uiso 0.5 1 calc R U P A 2
N5B N 0.1639(4) 0.8961(4) 0.0540(4) 0.0286(16) Uiso 0.5 1 d . . P A 2
C49B C 0.1963(5) 0.8702(4) -0.0077(5) 0.0268(18) Uiso 0.5 1 d . . P A 2
H49B H 0.172976 0.880941 -0.060963 0.032 Uiso 0.5 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N4 C1 C2 121.7(2) . .
N4 C1 P2 118.6(2) . .
C2 C1 P2 119.6(2) . .
C1 C2 C3 119.6(3) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C24 N2 C23 121.2(3) . .
C24 N2 C22 120.6(3) . .
C23 N2 C22 117.7(3) . .
C4 C3 C2 119.0(3) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
C5 C4 C3 119.2(3) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C5 N4 C1 117.5(3) . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C43 C41 C42 120.1(2) . .
C43 C41 P1 121.6(2) . .
C42 C41 P1 118.3(2) . .
C46 C42 C41 119.2(3) . .
C46 C42 H42A 120.4 . .
C41 C42 H42A 120.4 . .
C44 C43 C41 120.1(3) . .
C44 C43 H43A 120.0 . .
C41 C43 H43A 120.0 . .
C43 C44 C45 120.4(3) . .
C43 C44 H44A 119.8 . .
C45 C44 H44A 119.8 . .
C46 C45 C44 119.6(3) . .
C46 C45 H45A 120.2 . .
C44 C45 H45A 120.2 . .
C45 C46 C42 120.6(3) . .
C45 C46 H46A 119.7 . .
C42 C46 H46A 119.7 . .
C54 C53 N1 117.8(2) . .
C54 C53 H53A 107.8 . .
N1 C53 H53A 107.8 . .
C54 C53 H53B 107.8 . .
N1 C53 H53B 107.8 . .
H53A C53 H53B 107.2 . .
C53 C54 C55 109.0(2) . .
C53 C54 H54A 109.9 . .
C55 C54 H54A 109.9 . .
C53 C54 H54B 109.9 . .
C55 C54 H54B 109.9 . .
H54A C54 H54B 108.3 . .
C56 C55 C54 113.9(3) . .
C56 C55 H55A 108.8 . .
C54 C55 H55A 108.8 . .
C56 C55 H55B 108.8 . .
C54 C55 H55B 108.8 . .
H55A C55 H55B 107.7 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C58 C57 N1 115.4(2) . .
C58 C57 H57A 108.4 . .
N1 C57 H57A 108.4 . .
C58 C57 H57B 108.4 . .
N1 C57 H57B 108.4 . .
H57A C57 H57B 107.5 . .
C57 C58 C59 109.8(2) . .
C57 C58 H58A 109.7 . .
C59 C58 H58A 109.7 . .
C57 C58 H58B 109.7 . .
C59 C58 H58B 109.7 . .
H58A C58 H58B 108.2 . .
C58 C59 C60 111.5(3) . .
C58 C59 H59A 109.3 . .
C60 C59 H59A 109.3 . .
C58 C59 H59B 109.3 . .
C60 C59 H59B 109.3 . .
H59A C59 H59B 108.0 . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C62 C61 N1 115.1(2) . .
C62 C61 H61A 108.5 . .
N1 C61 H61A 108.5 . .
C62 C61 H61B 108.5 . .
N1 C61 H61B 108.5 . .
H61A C61 H61B 107.5 . .
C61 C62 C63 109.9(2) . .
C61 C62 H62A 109.7 . .
C63 C62 H62A 109.7 . .
C61 C62 H62B 109.7 . .
C63 C62 H62B 109.7 . .
H62A C62 H62B 108.2 . .
C64 C63 C62 113.6(2) . .
C64 C63 H63A 108.8 . .
C62 C63 H63A 108.8 . .
C64 C63 H63B 108.8 . .
C62 C63 H63B 108.8 . .
H63A C63 H63B 107.7 . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C66 C65 N1 116.8(2) . .
C66 C65 H65A 108.1 . .
N1 C65 H65A 108.1 . .
C66 C65 H65B 108.1 . .
N1 C65 H65B 108.1 . .
H65A C65 H65B 107.3 . .
C65 C66 C67 109.1(2) . .
C65 C66 H66A 109.9 . .
C67 C66 H66A 109.9 . .
C65 C66 H66B 109.9 . .
C67 C66 H66B 109.9 . .
H66A C66 H66B 108.3 . .
C68 C67 C66 112.9(3) . .
C68 C67 H67A 109.0 . .
C66 C67 H67A 109.0 . .
C68 C67 H67B 109.0 . .
C66 C67 H67B 109.0 . .
H67A C67 H67B 107.8 . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C74 C69 C70 119.6(3) . .
C74 C69 P1 122.3(3) . .
C70 C69 P1 118.1(2) . .
C71 C70 C69 120.3(3) . .
C71 C70 H70A 119.9 . .
C69 C70 H70A 119.9 . .
C72 C71 C70 119.7(4) . .
C72 C71 H71A 120.1 . .
C70 C71 H71A 120.1 . .
C71 C72 C73 119.5(4) . .
C71 C72 H72A 120.3 . .
C73 C72 H72A 120.3 . .
C74 C73 C72 121.3(4) . .
C74 C73 H73A 119.4 . .
C72 C73 H73A 119.4 . .
C69 C74 C73 119.6(4) . .
C69 C74 H74A 120.2 . .
C73 C74 H74A 120.2 . .
C38 C39 C40 112.4(3) . .
C38 C39 H39A 109.1 . .
C40 C39 H39A 109.1 . .
C38 C39 H39B 109.1 . .
C40 C39 H39B 109.1 . .
H39A C39 H39B 107.9 . .
N4 C5 C4 122.8(3) . .
N4 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
C7 C6 C11 120.9(3) . .
C7 C6 H6 119.6 . .
C11 C6 H6 119.6 . .
C8 C7 C6 118.8(3) . .
C8 C7 P2 116.5(2) . .
C6 C7 P2 124.6(2) . .
C7 C8 C9 120.3(3) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
C10 C9 C8 121.6(3) . .
C10 C9 H9 119.2 . .
C8 C9 H9 119.2 . .
C11 C10 C9 118.4(3) . .
C11 C10 H10 120.8 . .
C9 C10 H10 120.8 . .
C10 C11 C6 120.1(3) . .
C10 C11 H11 120.0 . .
C6 C11 H11 120.0 . .
C17 C12 C13 119.3(3) . .
C17 C12 P2 123.0(2) . .
C13 C12 P2 117.6(2) . .
C12 C13 C14 120.2(3) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C15 C14 C13 120.2(3) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C14 C15 C16 120.1(3) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C15 C16 C17 120.2(4) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C12 C17 C16 119.9(3) . .
C12 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C19 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C19 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O28 C19 C18 113.5(4) . .
O28 C19 H19A 108.9 . .
C18 C19 H19A 108.9 . .
O28 C19 H19B 108.9 . .
C18 C19 H19B 108.9 . .
H19A C19 H19B 107.7 . .
O28 C20 C21 111.2(3) . .
O28 C20 H20A 109.4 . .
C21 C20 H20A 109.4 . .
O28 C20 H20B 109.4 . .
C21 C20 H20B 109.4 . .
H20A C20 H20B 108.0 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N2 C22 H22A 109.5 . .
N2 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N2 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N2 C23 H23A 109.5 . .
N2 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N2 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O14 C24 N2 125.6(3) . .
O14 C24 H24A 117.2 . .
N2 C24 H24A 117.2 . .
C26 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C26 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 C25 113.0(3) . .
C27 C26 H26A 109.0 . .
C25 C26 H26A 109.0 . .
C27 C26 H26B 109.0 . .
C25 C26 H26B 109.0 . .
H26A C26 H26B 107.8 . .
C27 C28 N3 116.6(2) . .
C27 C28 H28A 108.1 . .
N3 C28 H28A 108.1 . .
C27 C28 H28B 108.1 . .
N3 C28 H28B 108.1 . .
H28A C28 H28B 107.3 . .
C20 O28 C19 116.2(3) . .
N3 C29 C30 115.3(2) . .
N3 C29 H29A 108.4 . .
C30 C29 H29A 108.4 . .
N3 C29 H29B 108.4 . .
C30 C29 H29B 108.4 . .
H29A C29 H29B 107.5 . .
C32 C31 C30 113.1(3) . .
C32 C31 H31A 109.0 . .
C30 C31 H31A 109.0 . .
C32 C31 H31B 109.0 . .
C30 C31 H31B 109.0 . .
H31A C31 H31B 107.8 . .
C31 C30 C29 111.5(3) . .
C31 C30 H30A 109.3 . .
C29 C30 H30A 109.3 . .
C31 C30 H30B 109.3 . .
C29 C30 H30B 109.3 . .
H30A C30 H30B 108.0 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C37 C38 C39 111.3(2) . .
C37 C38 H38A 109.4 . .
C39 C38 H38A 109.4 . .
C37 C38 H38B 109.4 . .
C39 C38 H38B 109.4 . .
H38A C38 H38B 108.0 . .
C38 C37 N3 114.8(2) . .
C38 C37 H37A 108.6 . .
N3 C37 H37A 108.6 . .
C38 C37 H37B 108.6 . .
N3 C37 H37B 108.6 . .
H37A C37 H37B 107.5 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C36 C35 C34 112.3(2) . .
C36 C35 H35A 109.2 . .
C34 C35 H35A 109.2 . .
C36 C35 H35B 109.2 . .
C34 C35 H35B 109.2 . .
H35A C35 H35B 107.9 . .
C33 C34 C35 110.3(2) . .
C33 C34 H34A 109.6 . .
C35 C34 H34A 109.6 . .
C33 C34 H34B 109.6 . .
C35 C34 H34B 109.6 . .
H34A C34 H34B 108.1 . .
N3 C33 C34 115.1(2) . .
N3 C33 H33A 108.5 . .
C34 C33 H33A 108.5 . .
N3 C33 H33B 108.5 . .
C34 C33 H33B 108.5 . .
H33A C33 H33B 107.5 . .
C53 N1 C65 111.65(19) . .
C53 N1 C57 112.0(2) . .
C65 N1 C57 106.29(19) . .
C53 N1 C61 105.65(18) . .
C65 N1 C61 111.3(2) . .
C57 N1 C61 110.0(2) . .
C29 N3 C28 107.3(2) . .
C29 N3 C37 110.30(19) . .
C28 N3 C37 110.6(2) . .
C29 N3 C33 110.1(2) . .
C28 N3 C33 111.2(2) . .
C37 N3 C33 107.5(2) . .
Mo3 O1 Mo4 117.88(8) . .
Mo1 O3 Mo4 117.87(8) . .
Mo3 O5 Ag1 125.10(8) . .
Mo2 O6 Mo3 108.36(8) . .
Mo2 O6 Mo1 110.39(7) . 2_667
Mo3 O6 Mo1 104.14(7) . 2_667
Mo4 O7 Ag1 128.75(9) . .
Mo2 O8 Mo1 92.36(6) . .
Mo2 O8 Mo3 91.99(5) . .
Mo1 O8 Mo3 162.77(8) . .
Mo2 O8 Mo2 104.68(7) . 2_667
Mo1 O8 Mo2 97.07(5) . 2_667
Mo3 O8 Mo2 97.93(6) . 2_667
Mo2 O8 Mo4 164.47(8) . .
Mo1 O8 Mo4 85.89(5) . .
Mo3 O8 Mo4 85.47(5) . .
Mo2 O8 Mo4 90.85(5) 2_667 .
Mo2 O10 Mo1 108.16(7) . .
Mo2 O10 Mo3 110.43(8) . 2_667
Mo1 O10 Mo3 103.73(6) . 2_667
Mo1 O11 Ag1 127.66(9) . .
Mo2 O12 Mo4 118.17(8) . 2_667
Mo5 O15 Mo6 116.62(9) . .
Mo8 O17 Mo5 108.49(7) . .
Mo8 O17 Mo7 111.28(7) . 2_676
Mo5 O17 Mo7 104.39(7) . 2_676
Mo8 O18 Mo6 116.30(8) . 2_676
Mo8 O20 Mo7 109.47(8) . .
Mo8 O20 Mo5 109.79(7) . 2_676
Mo7 O20 Mo5 103.56(6) . 2_676
Mo5 O21 Ag2 125.88(8) . .
Mo8 O22 Mo5 92.02(5) . .
Mo8 O22 Mo8 104.31(7) . 2_676
Mo5 O22 Mo8 97.91(6) . 2_676
Mo8 O22 Mo7 91.78(6) . .
Mo5 O22 Mo7 162.79(8) . .
Mo8 O22 Mo7 97.40(5) 2_676 .
Mo8 O22 Mo6 164.13(7) . .
Mo5 O22 Mo6 86.00(6) . .
Mo8 O22 Mo6 91.55(5) 2_676 .
Mo7 O22 Mo6 85.77(5) . .
Mo7 O23 Ag2 126.90(9) . .
Mo6 O25 Ag2 126.91(9) . .
Mo7 O26 Mo6 117.69(8) . .
C26 C27 C28 110.4(3) . .
C26 C27 H27A 109.6 . .
C28 C27 H27A 109.6 . .
C26 C27 H27B 109.6 . .
C28 C27 H27B 109.6 . .
H27A C27 H27B 108.1 . .
O9 Mo1 O11 105.41(9) . .
O9 Mo1 O3 101.21(7) . .
O11 Mo1 O3 101.14(8) . .
O9 Mo1 O10 100.98(7) . .
O11 Mo1 O10 95.95(7) . .
O3 Mo1 O10 147.15(7) . .
O9 Mo1 O6 91.16(7) . 2_667
O11 Mo1 O6 161.34(7) . 2_667
O3 Mo1 O6 83.56(7) . 2_667
O10 Mo1 O6 72.07(6) . 2_667
O9 Mo1 O8 163.08(8) . .
O11 Mo1 O8 91.24(7) . .
O3 Mo1 O8 77.97(6) . .
O10 Mo1 O8 73.78(6) . .
O6 Mo1 O8 71.93(6) 2_667 .
O9 Mo1 Mo2 136.33(6) . .
O11 Mo1 Mo2 82.79(6) . .
O3 Mo1 Mo2 119.52(5) . .
O10 Mo1 Mo2 35.49(4) . .
O6 Mo1 Mo2 79.25(4) 2_667 .
O8 Mo1 Mo2 41.56(4) . .
O13 Mo2 O12 105.75(8) . .
O13 Mo2 O6 101.76(7) . .
O12 Mo2 O6 96.63(7) . .
O13 Mo2 O10 100.62(8) . .
O12 Mo2 O10 95.81(7) . .
O6 Mo2 O10 150.30(7) . .
O13 Mo2 O8 97.40(7) . .
O12 Mo2 O8 156.83(7) . .
O6 Mo2 O8 79.10(6) . .
O10 Mo2 O8 78.88(6) . .
O13 Mo2 O8 172.68(7) . 2_667
O12 Mo2 O8 81.52(7) . 2_667
O6 Mo2 O8 77.86(6) . 2_667
O10 Mo2 O8 77.46(6) . 2_667
O8 Mo2 O8 75.32(7) . 2_667
O13 Mo2 Mo3 89.40(6) . .
O12 Mo2 Mo3 133.11(6) . .
O6 Mo2 Mo3 36.48(5) . .
O10 Mo2 Mo3 125.22(5) . .
O8 Mo2 Mo3 46.35(4) . .
O8 Mo2 Mo3 86.07(4) 2_667 .
O13 Mo2 Mo1 88.92(6) . .
O12 Mo2 Mo1 132.16(5) . .
O6 Mo2 Mo1 125.15(4) . .
O10 Mo2 Mo1 36.35(5) . .
O8 Mo2 Mo1 46.08(4) . .
O8 Mo2 Mo1 85.44(4) 2_667 .
Mo3 Mo2 Mo1 91.178(7) . .
O4 Mo3 O5 105.82(8) . .
O4 Mo3 O1 101.70(8) . .
O5 Mo3 O1 101.41(8) . .
O4 Mo3 O6 100.22(7) . .
O5 Mo3 O6 96.37(7) . .
O1 Mo3 O6 146.67(6) . .
O4 Mo3 O10 90.46(7) . 2_667
O5 Mo3 O10 161.49(7) . 2_667
O1 Mo3 O10 83.38(6) . 2_667
O6 Mo3 O10 71.62(6) . 2_667
O4 Mo3 O8 161.87(8) . .
O5 Mo3 O8 91.89(7) . .
O1 Mo3 O8 78.00(6) . .
O6 Mo3 O8 73.41(6) . .
O10 Mo3 O8 71.45(6) 2_667 .
O4 Mo3 Mo2 135.27(6) . .
O5 Mo3 Mo2 83.25(6) . .
O1 Mo3 Mo2 119.65(5) . .
O6 Mo3 Mo2 35.16(5) . .
O10 Mo3 Mo2 78.91(4) 2_667 .
O8 Mo3 Mo2 41.65(4) . .
O2 Mo4 O7 105.24(9) . .
O2 Mo4 O1 103.35(8) . .
O7 Mo4 O1 97.84(8) . .
O2 Mo4 O3 104.37(7) . .
O7 Mo4 O3 96.47(8) . .
O1 Mo4 O3 144.06(7) . .
O2 Mo4 O12 93.48(8) . 2_667
O7 Mo4 O12 161.26(7) . 2_667
O1 Mo4 O12 78.25(7) . 2_667
O3 Mo4 O12 77.67(7) . 2_667
O2 Mo4 O8 162.94(8) . .
O7 Mo4 O8 91.82(7) . .
O1 Mo4 O8 73.55(6) . .
O3 Mo4 O8 73.21(6) . .
O12 Mo4 O8 69.46(5) 2_667 .
O16 Mo5 O21 105.59(8) . .
O16 Mo5 O15 102.12(8) . .
O21 Mo5 O15 101.16(8) . .
O16 Mo5 O17 99.85(8) . .
O21 Mo5 O17 96.74(8) . .
O15 Mo5 O17 146.60(7) . .
O16 Mo5 O20 91.00(7) . 2_676
O21 Mo5 O20 161.18(7) . 2_676
O15 Mo5 O20 83.54(6) . 2_676
O17 Mo5 O20 71.20(6) . 2_676
O16 Mo5 O22 162.43(7) . .
O21 Mo5 O22 91.51(7) . .
O15 Mo5 O22 77.93(6) . .
O17 Mo5 O22 73.61(6) . .
O20 Mo5 O22 71.49(5) 2_676 .
O16 Mo5 Mo8 134.85(6) . .
O21 Mo5 Mo8 83.14(6) . .
O15 Mo5 Mo8 119.85(5) . .
O17 Mo5 Mo8 35.16(4) . .
O20 Mo5 Mo8 78.78(4) 2_676 .
O22 Mo5 Mo8 41.93(4) . .
O27 Mo6 O25 105.38(9) . .
O27 Mo6 O15 103.90(8) . .
O25 Mo6 O15 97.69(7) . .
O27 Mo6 O26 102.30(8) . .
O25 Mo6 O26 97.63(8) . .
O15 Mo6 O26 144.77(7) . .
O27 Mo6 O18 92.61(7) . 2_676
O25 Mo6 O18 162.00(8) . 2_676
O15 Mo6 O18 77.89(6) . 2_676
O26 Mo6 O18 77.78(6) . 2_676
O27 Mo6 O22 162.56(7) . .
O25 Mo6 O22 92.03(7) . .
O15 Mo6 O22 74.03(6) . .
O26 Mo6 O22 73.90(6) . .
O18 Mo6 O22 69.97(6) 2_676 .
O24 Mo7 O23 105.15(8) . .
O24 Mo7 O26 102.19(8) . .
O23 Mo7 O26 100.89(8) . .
O24 Mo7 O20 101.43(8) . .
O23 Mo7 O20 96.23(7) . .
O26 Mo7 O20 145.91(7) . .
O24 Mo7 O17 92.20(7) . 2_676
O23 Mo7 O17 160.75(7) . 2_676
O26 Mo7 O17 83.12(7) . 2_676
O20 Mo7 O17 71.74(6) . 2_676
O24 Mo7 O22 163.12(7) . .
O23 Mo7 O22 91.45(7) . .
O26 Mo7 O22 77.11(6) . .
O20 Mo7 O22 73.18(6) . .
O17 Mo7 O22 70.93(5) 2_676 .
O19 Mo8 O18 105.56(8) . .
O19 Mo8 O20 101.52(7) . .
O18 Mo8 O20 96.69(7) . .
O19 Mo8 O17 100.24(7) . .
O18 Mo8 O17 96.74(7) . .
O20 Mo8 O17 150.26(7) . .
O19 Mo8 O22 96.57(7) . .
O18 Mo8 O22 157.86(7) . .
O20 Mo8 O22 78.97(6) . .
O17 Mo8 O22 78.62(6) . .
O19 Mo8 O22 172.21(7) . 2_676
O18 Mo8 O22 82.17(7) . 2_676
O20 Mo8 O22 78.09(6) . 2_676
O17 Mo8 O22 77.62(6) . 2_676
O22 Mo8 O22 75.69(7) . 2_676
O19 Mo8 Mo5 87.74(6) . .
O18 Mo8 Mo5 133.08(5) . .
O20 Mo8 Mo5 125.02(5) . .
O17 Mo8 Mo5 36.34(5) . .
O22 Mo8 Mo5 46.06(4) . .
O22 Mo8 Mo5 86.21(4) 2_676 .
O7 Ag1 P2 132.80(5) . .
O7 Ag1 O11 81.25(6) . .
P2 Ag1 O11 124.85(5) . .
O7 Ag1 O5 79.26(6) . .
P2 Ag1 O5 113.23(4) . .
O11 Ag1 O5 115.31(6) . .
P1 Ag2 O25 126.87(5) . .
P1 Ag2 O23 124.33(4) . .
O25 Ag2 O23 79.76(6) . .
P1 Ag2 O21 115.23(4) . .
O25 Ag2 O21 78.01(6) . .
O23 Ag2 O21 118.08(5) . .
C41 P1 C47B 104.57(12) . .
C41 P1 C47A 104.57(12) . .
C41 P1 C69 105.36(12) . .
C47B P1 C69 103.72(13) . .
C47A P1 C69 103.72(13) . .
C41 P1 Ag2 114.66(8) . .
C47B P1 Ag2 114.02(9) . .
C47A P1 Ag2 114.02(9) . .
C69 P1 Ag2 113.41(9) . .
C7 P2 C12 105.40(13) . .
C7 P2 C1 106.11(12) . .
C12 P2 C1 103.44(12) . .
C7 P2 Ag1 113.74(9) . .
C12 P2 Ag1 113.58(9) . .
C1 P2 Ag1 113.62(9) . .
N5A C47A C75 121.4(4) . .
N5A C47A P1 122.4(3) . .
C75 C47A P1 115.8(3) . .
C49A C50A C76 119.9(5) . .
C49A C50A H50A 120.1 . .
C76 C50A H50A 120.1 . .
C76 C75 C47A 119.7(5) . .
C76 C75 H75A 120.2 . .
C47A C75 H75A 120.2 . .
C75 C76 C50A 117.8(5) . .
C75 C76 H76A 121.1 . .
C50A C76 H76A 121.1 . .
C47A N5A C49A 118.3(6) . .
C50A C49A N5A 122.5(7) . .
C50A C49A H49A 118.7 . .
N5A C49A H49A 118.7 . .
N5B C47B C77 121.3(4) . .
N5B C47B P1 119.0(3) . .
C77 C47B P1 119.5(3) . .
C78 C50B C49B 118.8(5) . .
C78 C50B H50B 120.6 . .
C49B C50B H50B 120.6 . .
C47B C77 C78 118.7(6) . .
C47B C77 H77A 120.7 . .
C78 C77 H77A 120.7 . .
C50B C78 C77 120.0(7) . .
C50B C78 H78A 120.0 . .
C77 C78 H78A 120.0 . .
C49B N5B C47B 117.7(6) . .
N5B C49B C50B 122.0(6) . .
N5B C49B H49B 119.0 . .
C50B C49B H49B 119.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N4 1.365(3) .
C1 C2 1.367(4) .
C1 P2 1.829(3) .
C2 C3 1.393(4) .
C2 H2 0.9500 .
N2 C24 1.329(4) .
N2 C23 1.442(4) .
N2 C22 1.455(4) .
C3 C4 1.371(4) .
C3 H3 0.9500 .
C4 C5 1.365(4) .
C4 H4 0.9500 .
N4 C5 1.363(3) .
C40 C39 1.516(4) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C43 1.375(4) .
C41 C42 1.388(4) .
C41 P1 1.818(3) .
C42 C46 1.388(4) .
C42 H42A 0.9500 .
C43 C44 1.369(4) .
C43 H43A 0.9500 .
C44 C45 1.388(4) .
C44 H44A 0.9500 .
C45 C46 1.365(4) .
C45 H45A 0.9500 .
C46 H46A 0.9500 .
C53 C54 1.509(4) .
C53 N1 1.515(3) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.544(4) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.502(4) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C58 1.512(4) .
C57 N1 1.519(3) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59 1.517(4) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.521(5) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 C62 1.507(4) .
C61 N1 1.524(3) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.527(4) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.515(4) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 C66 1.514(4) .
C65 N1 1.516(3) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 C67 1.523(4) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.514(4) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 C74 1.362(4) .
C69 C70 1.383(4) .
C69 P1 1.823(3) .
C70 C71 1.378(5) .
C70 H70A 0.9500 .
C71 C72 1.363(5) .
C71 H71A 0.9500 .
C72 C73 1.370(6) .
C72 H72A 0.9500 .
C73 C74 1.368(5) .
C73 H73A 0.9500 .
C74 H74A 0.9500 .
C39 C38 1.515(4) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C5 H5 0.9500 .
C6 C7 1.362(4) .
C6 C11 1.389(5) .
C6 H6 0.9500 .
C7 C8 1.342(4) .
C7 P2 1.822(3) .
C8 C9 1.368(4) .
C8 H8 0.9500 .
C9 C10 1.364(5) .
C9 H9 0.9500 .
C10 C11 1.343(5) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C17 1.376(4) .
C12 C13 1.386(4) .
C12 P2 1.825(3) .
C13 C14 1.387(5) .
C13 H13 0.9500 .
C14 C15 1.356(5) .
C14 H14 0.9500 .
C15 C16 1.380(5) .
C15 H15 0.9500 .
C16 C17 1.386(4) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.455(6) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 O28 1.402(5) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 O28 1.399(4) .
C20 C21 1.486(6) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 O14 1.227(4) .
C24 H24A 0.9500 .
C25 C26 1.518(4) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.511(4) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C28 C27 1.511(4) .
C28 N3 1.514(3) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 N3 1.512(3) .
C29 C30 1.522(4) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C31 C32 1.490(5) .
C31 C30 1.507(4) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C38 C37 1.513(4) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C37 N3 1.517(3) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C36 C35 1.521(4) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C35 C34 1.531(4) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C34 C33 1.525(4) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C33 N3 1.522(3) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
O1 Mo3 1.8948(16) .
O1 Mo4 1.9125(17) .
O2 Mo4 1.6881(17) .
O3 Mo1 1.8948(16) .
O3 Mo4 1.9229(16) .
O4 Mo3 1.6956(17) .
O5 Mo3 1.7137(18) .
O5 Ag1 2.5645(19) .
O6 Mo2 1.9427(16) .
O6 Mo3 2.0059(15) .
O6 Mo1 2.2845(17) 2_667
O7 Mo4 1.7241(18) .
O7 Ag1 2.3276(17) .
O8 Mo2 2.1293(15) .
O8 Mo1 2.3120(16) .
O8 Mo3 2.3184(15) .
O8 Mo2 2.3272(16) 2_667
O8 Mo4 2.4844(15) .
O9 Mo1 1.6915(16) .
O10 Mo2 1.9593(15) .
O10 Mo1 2.0008(16) .
O10 Mo3 2.3009(16) 2_667
O11 Mo1 1.7166(17) .
O11 Ag1 2.4207(16) .
O12 Mo2 1.7498(16) .
O12 Mo4 2.2368(17) 2_667
O13 Mo2 1.6988(17) .
O15 Mo5 1.9016(17) .
O15 Mo6 1.9210(16) .
O16 Mo5 1.6902(17) .
O17 Mo8 1.9486(16) .
O17 Mo5 2.0051(17) .
O17 Mo7 2.2857(15) 2_676
O18 Mo8 1.7546(17) .
O18 Mo6 2.2586(16) 2_676
O19 Mo8 1.6954(16) .
O20 Mo8 1.9476(15) .
O20 Mo7 2.0043(16) .
O20 Mo5 2.3098(16) 2_676
O21 Mo5 1.7155(16) .
O21 Ag2 2.5046(17) .
O22 Mo8 2.1453(16) .
O22 Mo5 2.3118(15) .
O22 Mo8 2.3146(15) 2_676
O22 Mo7 2.3448(15) .
O22 Mo6 2.4550(17) .
O23 Mo7 1.7205(17) .
O23 Ag2 2.4212(17) .
O24 Mo7 1.6898(17) .
O25 Mo6 1.7189(16) .
O25 Ag2 2.3910(18) .
O26 Mo7 1.8949(18) .
O26 Mo6 1.9231(17) .
O27 Mo6 1.6931(18) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
Mo1 Mo2 3.2071(3) .
Mo2 Mo3 3.2019(3) .
Mo5 Mo8 3.2087(3) .
Ag1 P2 2.3572(7) .
Ag2 P1 2.3555(7) .
P1 C47B 1.823(3) .
P1 C47A 1.823(3) .
C47A N5A 1.358(7) .
C47A C75 1.401(6) .
C50A C49A 1.325(8) .
C50A C76 1.442(7) .
C50A H50A 0.9500 .
C75 C76 1.367(8) .
C75 H75A 0.9500 .
C76 H76A 0.9500 .
N5A C49A 1.378(10) .
C49A H49A 0.9500 .
C47B N5B 1.368(7) .
C47B C77 1.391(7) .
C50B C78 1.324(8) .
C50B C49B 1.421(8) .
C50B H50B 0.9500 .
C77 C78 1.406(10) .
C77 H77A 0.9500 .
C78 H78A 0.9500 .
N5B C49B 1.345(9) .
C49B H49B 0.9500 .
