#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:25:28 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261726 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/02/7060281.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_7060281
loop_
_publ_author_name
'Moussa, Mehdi Elsayed'
'Schiller, Jana'
'Seidl, Michael'
'Shelyganov, Pavel A.'
'Scheer, Manfred'
_publ_section_title
;
 Discrete and polymeric organometallic-organic assemblies based on the
 diarsene complex [(Cp)2Mo2(CO)4(μ,η2-As2)], AgPF6 and N-donor organic
 molecules
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1800
_journal_page_last               1804
_journal_paper_doi               10.1039/D0NJ05959E
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety
'C21 H17 Ag As2 Mo2 N2 O4, C2 H3 N, F6 P1, 1.5[C2H3N]'
_chemical_formula_sum            'C23 H20 Ag As2 F6 Mo2 N3 O4 P'
_chemical_formula_weight         996.98
_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     dual
_audit_creation_date             2020-03-16
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-12-03 deposited with the CCDC.	2021-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                100.5570(10)
_cell_angle_beta                 111.5570(10)
_cell_angle_gamma                100.6310(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8770(2)
_cell_length_b                   13.3926(2)
_cell_length_c                   13.6762(2)
_cell_measurement_reflns_used    12332
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      69.6790
_cell_measurement_theta_min      3.2180
_cell_volume                     1751.08(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  28.00   0.50    4.50    --  -43.14  38.00 150.00  100
  2  ω    -27.00  69.00   0.50    4.50    --   43.14 -57.00-120.00  192
  3  ω     18.00 113.00   0.50    4.50    --   43.14  57.00  30.00  190
  4  ω     97.00 170.00   0.50   17.50    --   95.79 125.00 120.00  146
  5  ω     26.00  93.00   0.50   17.50    --   95.79 -61.00 -90.00  134
  6  ω     27.00 112.00   0.50   17.50    --   95.79-125.00 120.00  170
  7  ω     17.00  46.00   0.50   17.50    --   95.79 -15.00 -30.00   58
  8  ω     13.00 106.00   0.50   17.50    --   95.79 -95.00-120.00  186
  9  ω     23.00  57.00   0.50   17.50    --   95.79 -30.00   0.00   68
 10  ω     17.00  46.00   0.50   17.50    --   95.79 -15.00  90.00   58
 11  ω     23.00  57.00   0.50   17.50    --   95.79 -30.00 120.00   68
 12  ω     71.00 166.00   0.50   17.50    --   95.79  45.00 -90.00  190
 13  ω     22.00 127.00   0.50   17.50    --   95.79 -77.00 120.00  210
 14  ω     18.00 113.00   0.50    4.50    --   43.14  57.00-180.00  190
 15  ω     18.00 113.00   0.50    4.50    --   43.14  57.00 120.00  190
 16  ω     18.00 113.00   0.50    4.50    --   43.14  57.00 -90.00  190
 17  ω     69.00 169.00   0.50   17.50    --   95.79  30.00 150.00  200
 18  ω     71.00 166.00   0.50   17.50    --   95.79  45.00  60.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0281904000
_diffrn_orient_matrix_UB_12      -0.1094013000
_diffrn_orient_matrix_UB_13      -0.0346162000
_diffrn_orient_matrix_UB_21      0.0510410000
_diffrn_orient_matrix_UB_22      -0.0034169000
_diffrn_orient_matrix_UB_23      0.1084213000
_diffrn_orient_matrix_UB_31      -0.1307457000
_diffrn_orient_matrix_UB_32      -0.0109137000
_diffrn_orient_matrix_UB_33      -0.0019671000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\b'
_diffrn_radiation_wavelength     1.39222
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21688
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        56.650
_diffrn_reflns_theta_max         69.506
_diffrn_reflns_theta_min         3.153
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'GV50 (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.962
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.363
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.54a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_description       block
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.020
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         8567
_refine_ls_number_restraints     342
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0301
_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)+(0.0327P)²+0.7930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0746
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7586
_reflns_number_total             8567
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj05959e2.cif
_cod_data_source_block           js233_ap_abs_gaus
_cod_depositor_comments
'Adding full bibliography for 7060280--7060285.cif.'
_cod_original_cell_volume        1751.07(5)
_cod_database_code               7060281
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         AgAs2C26F6H24.5Mo2N4.5O4P
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.577
_shelx_estimated_absorpt_t_min   0.307
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     63.18
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1B-F6B \\sim P1B-F2B \\sim P1B-F3B \\sim P1B-F5B \\sim P1B-F4B \\sim P1C-F4C
\\sim P1A-F6A \\sim P1C-F1C
 \\sim P1A-F4A \\sim P1A-F5A \\sim P1A-F1A \\sim P1C-F2C \\sim P1C-F5C \\sim
P1A-F2A \\sim P1B-F1B \\sim P1C-
 F3C \\sim P1A-F3A \\sim P1C-F6C
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F3B, P1B, F6B, F2B, F1B, F5B, F4B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F3C, P1C, F1C, F2C, F4C, F5C, F6C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F3A, P1A, F4A, F5A, F2A, F6A, F1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Mo2A(0.58) Mo1A(0.76) O4A(0.58) C14A(0.58) C18A(0.63) H18A(0.63)
 C19A(0.63) H19A(0.63) C4A(0.68) H4A(0.68) C12A(0.58) H12A(0.58) O1A(0.68)
 O3B(0.58) C3A(0.68) H3A(0.68) C8A(0.58) H8A(0.58) C5A(0.68) H5A(0.68)
 C9A(0.58) H9A(0.58) O2A(0.68) C1A(0.68) H1A(0.68) C13B(0.58) C2A(0.68)
 H2A(0.68) C7A(0.68) C6A(0.68) C11A(0.58) H11A(0.58) C10A(0.58) H10A(0.58)
 C11B(0.42) H11B(0.42) C10B(0.42) H10B(0.42) C9B(0.42) H9B(0.42) C8B(0.42)
 H8B(0.42) C12B(0.42) H12B(0.42) C14B(0.42) O4B(0.42) O3A(0.42) C13A(0.42)
 C6B(0.32) O1B(0.32) C3B(0.32) H3B(0.32) C4B(0.32) H4B(0.32) C5B(0.32)
 H5B(0.32) C1B(0.32) H1B(0.32) C2B(0.32) H2B(0.32) O2B(0.32) C7B(0.32)
 C18B(0.37) H18B(0.37) C19B(0.37) H19B(0.37) Mo1B(0.24) Mo2B(0.42) P1A(0.35)
 F4A(0.35) F5A(0.35) F2A(0.35) F6A(0.35) F1A(0.35) F3A(0.35) P1B(0.25)
 F4B(0.25) F1B(0.25) F2B(0.25) F3B(0.25) F6B(0.25) F5B(0.25) P1C(0.4) F1C(0.4)
 F2C(0.4) F3C(0.4) F4C(0.4) F5C(0.4) F6C(0.4)
5.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C18A(H18A), C19A(H19A), C4A(H4A), C12A(H12A), C3A(H3A),
 C8A(H8A), C5A(H5A), C9A(H9A), C1A(H1A), C2A(H2A), C11A(H11A), C10A(H10A),
 C11B(H11B), C10B(H10B), C9B(H9B), C8B(H8B), C12B(H12B), C3B(H3B), C4B(H4B),
 C5B(H5B), C1B(H1B), C2B(H2B), C18B(H18B), C19B(H19B)
5.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.928
_oxdiff_exptl_absorpt_empirical_full_min 0.594
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
Ag1 Ag 0.86902(2) 0.52715(2) 0.44647(2) 0.03356(6) Uani 1 1 d . . . . .
Mo2A Mo 0.80129(19) 0.4907(2) 0.7348(2) 0.0332(3) Uani 0.58 1 d . . P A 1
Mo1A Mo 0.72514(9) 0.26994(10) 0.57354(9) 0.03578(16) Uani 0.76 1 d . . P A 1
As2 As 0.90970(3) 0.43236(3) 0.60591(3) 0.03655(8) Uani 1 1 d . . . . .
As1 As 0.68449(3) 0.45128(3) 0.52447(3) 0.03910(9) Uani 1 1 d . . . . .
N1 N 0.7368(3) 0.5116(2) 0.2653(2) 0.0384(6) Uani 1 1 d . . . . .
O4A O 1.0509(10) 0.4489(7) 0.8930(6) 0.0473(15) Uani 0.58 1 d . . P A 1
N2 N 0.9049(3) 0.7139(3) 0.5056(2) 0.0506(7) Uani 1 1 d . . . . .
C20 C 0.9031(3) 0.7927(3) 0.5505(3) 0.0419(7) Uani 1 1 d . . . . .
C17 C 0.5511(3) 0.5021(3) 0.0548(2) 0.0348(6) Uani 1 1 d . . . . .
C15 C 0.7198(3) 0.5985(3) 0.2350(2) 0.0378(6) Uani 1 1 d . . . . .
H15 H 0.772236 0.664920 0.286728 0.045 Uiso 1 1 calc R U . . .
C16 C 0.6295(3) 0.5975(3) 0.1319(2) 0.0359(6) Uani 1 1 d . . . . .
H16 H 0.621516 0.662041 0.114230 0.043 Uiso 1 1 calc R U . . .
C14A C 0.9573(19) 0.4665(10) 0.8326(12) 0.038(2) Uani 0.58 1 d . . P A 1
C18A C 0.5853(10) 0.4138(9) 0.0803(8) 0.042(2) Uani 0.63 1 d . . P B 1
H18A H 0.546232 0.348078 0.025459 0.051 Uiso 0.63 1 calc R U P B 1
C21 C 0.9018(5) 0.8934(3) 0.6087(5) 0.0704(13) Uani 1 1 d . . . . .
H21A H 0.848209 0.926997 0.556444 0.106 Uiso 1 1 calc R U . . .
H21B H 0.996231 0.938794 0.649362 0.106 Uiso 1 1 calc R U . . .
H21C H 0.859967 0.882963 0.659762 0.106 Uiso 1 1 calc R U . . .
C19A C 0.6773(11) 0.4186(11) 0.1860(9) 0.043(2) Uani 0.63 1 d . . P B 1
H19A H 0.697959 0.356060 0.202113 0.052 Uiso 0.63 1 calc R U P B 1
C4A C 0.8010(14) 0.2141(11) 0.7368(8) 0.045(2) Uani 0.68 1 d . . P A 1
H4A H 0.812833 0.255767 0.805408 0.054 Uiso 0.68 1 calc R U P A 1
C12A C 0.7361(18) 0.4689(14) 0.8712(12) 0.047(3) Uani 0.58 1 d . . P A 1
H12A H 0.783203 0.433312 0.920820 0.056 Uiso 0.58 1 calc R U P A 1
O1A O 0.7115(7) 0.2228(4) 0.3374(4) 0.0664(13) Uani 0.68 1 d . . P A 1
O3B O 0.9345(11) 0.7153(7) 0.7556(6) 0.081(3) Uani 0.58 1 d . . P A 2
C3A C 0.6789(12) 0.1394(13) 0.6564(12) 0.054(3) Uani 0.68 1 d . . P A 1
H3A H 0.593835 0.122344 0.662604 0.065 Uiso 0.68 1 calc R U P A 1
C8A C 0.6189(18) 0.4209(8) 0.7786(14) 0.044(3) Uani 0.58 1 d . . P A 1
H8A H 0.570141 0.348156 0.754448 0.053 Uiso 0.58 1 calc R U P A 1
C5A C 0.9034(8) 0.2143(6) 0.6939(6) 0.0440(15) Uani 0.68 1 d . . P A 1
H5A H 0.996635 0.255561 0.729763 0.053 Uiso 0.68 1 calc R U P A 1
N3 N 0.8258(7) 0.2706(5) -0.0108(4) 0.1063(18) Uani 1 1 d . . . . .
C9A C 0.5827(13) 0.4989(10) 0.7246(9) 0.049(3) Uani 0.58 1 d . . P A 1
H9A H 0.506395 0.488062 0.657338 0.058 Uiso 0.58 1 calc R U P A 1
O2A O 0.4104(7) 0.2413(8) 0.4831(7) 0.095(2) Uani 0.68 1 d . . P A 1
C1A C 0.8402(9) 0.1421(6) 0.5888(8) 0.0496(15) Uani 0.68 1 d . . P A 1
H1A H 0.883722 0.127923 0.540967 0.059 Uiso 0.68 1 calc R U P A 1
C13B C 0.8764(14) 0.6279(13) 0.7447(10) 0.067(4) Uani 0.58 1 d . . P A 2
C2A C 0.7027(10) 0.0944(7) 0.5662(7) 0.058(2) Uani 0.68 1 d . . P A 1
H2A H 0.637960 0.041533 0.501921 0.070 Uiso 0.68 1 calc R U P A 1
C7A C 0.5261(11) 0.2552(9) 0.5156(9) 0.058(2) Uani 0.68 1 d . . P A 1
C6A C 0.7146(8) 0.2393(5) 0.4229(5) 0.0461(13) Uani 0.68 1 d . . P A 1
C11A C 0.7784(12) 0.5779(10) 0.8838(9) 0.061(3) Uani 0.58 1 d . . P A 1
H11A H 0.855184 0.628601 0.942662 0.073 Uiso 0.58 1 calc R U P A 1
C10A C 0.6826(14) 0.5967(10) 0.7906(10) 0.067(4) Uani 0.58 1 d . . P A 1
H10A H 0.684743 0.663067 0.774857 0.081 Uiso 0.58 1 calc R U P A 1
C22 C 0.7669(8) 0.2109(5) 0.0156(5) 0.096(2) Uani 1 1 d . . . . .
C23 C 0.6911(10) 0.1348(6) 0.0524(7) 0.128(3) Uani 1 1 d . . . . .
H23A H 0.746361 0.140180 0.129169 0.191 Uiso 1 1 calc R U . . .
H23B H 0.672318 0.063044 0.007559 0.191 Uiso 1 1 calc R U . . .
H23C H 0.604070 0.150281 0.045170 0.191 Uiso 1 1 calc R U . . .
C11B C 0.7177(13) 0.5516(15) 0.8651(13) 0.053(4) Uani 0.42 1 d . . P A 2
H11B H 0.782200 0.611391 0.922119 0.064 Uiso 0.42 1 calc R U P A 2
C10B C 0.6190(16) 0.5556(15) 0.7637(11) 0.051(4) Uani 0.42 1 d . . P A 2
H10B H 0.606499 0.617863 0.742287 0.061 Uiso 0.42 1 calc R U P A 2
C9B C 0.5438(15) 0.4522(12) 0.7011(14) 0.045(3) Uani 0.42 1 d . . P A 2
H9B H 0.470947 0.431940 0.630155 0.054 Uiso 0.42 1 calc R U P A 2
C8B C 0.596(2) 0.3827(13) 0.7626(17) 0.041(3) Uani 0.42 1 d . . P A 2
H8B H 0.564438 0.307753 0.738862 0.049 Uiso 0.42 1 calc R U P A 2
C12B C 0.705(3) 0.445(2) 0.868(2) 0.052(6) Uani 0.42 1 d . . P A 2
H12B H 0.756782 0.420010 0.926157 0.062 Uiso 0.42 1 calc R U P A 2
C14B C 0.958(2) 0.4367(13) 0.8137(15) 0.036(3) Uani 0.42 1 d . . P A 2
O4B O 1.0525(15) 0.4135(14) 0.8642(9) 0.073(4) Uani 0.42 1 d . . P A 2
O3A O 1.0076(13) 0.6967(9) 0.7540(7) 0.085(4) Uani 0.42 1 d . . P A 1
C13A C 0.9302(15) 0.6215(9) 0.7441(10) 0.050(3) Uani 0.42 1 d . . P A 1
C6B C 0.6531(15) 0.2506(11) 0.3993(11) 0.043(3) Uani 0.32 1 d . . P A 2
O1B O 0.6256(14) 0.2302(9) 0.3068(8) 0.065(3) Uani 0.32 1 d . . P A 2
C3B C 0.634(3) 0.141(2) 0.629(2) 0.054(6) Uani 0.32 1 d . . P A 2
H3B H 0.554235 0.135480 0.642679 0.064 Uiso 0.32 1 calc R U P A 2
C4B C 0.772(4) 0.195(2) 0.7014(16) 0.053(6) Uani 0.32 1 d . . P A 2
H4B H 0.801058 0.229487 0.776464 0.063 Uiso 0.32 1 calc R U P A 2
C5B C 0.861(2) 0.1902(15) 0.6479(15) 0.049(4) Uani 0.32 1 d . . P A 2
H5B H 0.956859 0.222204 0.678464 0.059 Uiso 0.32 1 calc R U P A 2
C1B C 0.776(2) 0.1275(14) 0.5386(14) 0.056(4) Uani 0.32 1 d . . P A 2
H1B H 0.805462 0.109401 0.482285 0.068 Uiso 0.32 1 calc R U P A 2
C2B C 0.643(2) 0.0979(13) 0.5289(14) 0.052(4) Uani 0.32 1 d . . P A 2
H2B H 0.567502 0.054143 0.464167 0.062 Uiso 0.32 1 calc R U P A 2
O2B O 0.3974(13) 0.2901(11) 0.5114(14) 0.069(4) Uani 0.32 1 d . . P A 2
C7B C 0.509(2) 0.2895(16) 0.5302(18) 0.046(4) Uani 0.32 1 d . . P A 2
C18B C 0.5476(17) 0.4087(16) 0.0940(14) 0.036(3) Uani 0.37 1 d . . P B 2
H18B H 0.483739 0.342428 0.049888 0.043 Uiso 0.37 1 calc R U P B 2
C19B C 0.6406(18) 0.4208(17) 0.1973(15) 0.036(3) Uani 0.37 1 d . . P B 2
H19B H 0.637920 0.360284 0.224250 0.043 Uiso 0.37 1 calc R U P B 2
Mo1B Mo 0.6921(3) 0.2773(3) 0.5546(3) 0.0293(4) Uani 0.24 1 d . . P A 2
Mo2B Mo 0.7710(3) 0.4776(2) 0.7273(3) 0.0307(4) Uani 0.42 1 d . . P A 2
P1A P 0.3007(10) 0.0925(9) 0.7305(8) 0.0425(13) Uani 0.35 1 d D . P C 1
F4A F 0.2006(19) 0.156(2) 0.7542(18) 0.056(3) Uani 0.35 1 d D . P C 1
F5A F 0.1813(13) 0.0222(19) 0.6175(12) 0.094(5) Uani 0.35 1 d D . P C 1
F2A F 0.3950(15) 0.0268(12) 0.7015(14) 0.081(4) Uani 0.35 1 d D . P C 1
F6A F 0.4249(11) 0.1693(10) 0.8378(9) 0.067(3) Uani 0.35 1 d D . P C 1
F1A F 0.3489(13) 0.1651(13) 0.6632(11) 0.072(3) Uani 0.35 1 d D . P C 1
F3A F 0.268(2) 0.0137(17) 0.7968(18) 0.079(5) Uani 0.35 1 d D . P C 1
P1B P 0.3523(15) 0.0852(11) 0.7651(11) 0.084(4) Uani 0.25 1 d D . P D 2
F4B F 0.251(3) 0.147(2) 0.787(3) 0.158(10) Uani 0.25 1 d D . P D 2
F1B F 0.340(3) 0.103(3) 0.6517(16) 0.133(7) Uani 0.25 1 d D . P D 2
F2B F 0.454(3) 0.0264(19) 0.741(3) 0.094(6) Uani 0.25 1 d D . P D 2
F3B F 0.387(3) 0.0538(18) 0.8740(14) 0.163(8) Uani 0.25 1 d D . P D 2
F6B F 0.4778(17) 0.1877(11) 0.827(2) 0.091(6) Uani 0.25 1 d D . P D 2
F5B F 0.2346(15) -0.0215(11) 0.7062(19) 0.099(6) Uani 0.25 1 d D . P D 2
P1C P 0.3181(13) 0.0878(9) 0.7489(9) 0.062(3) Uani 0.4 1 d D . P E 3
F1C F 0.204(3) 0.147(2) 0.732(2) 0.088(6) Uani 0.4 1 d D . P E 3
F2C F 0.227(3) 0.024(2) 0.6274(12) 0.167(9) Uani 0.4 1 d D . P E 3
F3C F 0.435(2) 0.0296(16) 0.769(2) 0.163(9) Uani 0.4 1 d D . P E 3
F4C F 0.392(2) 0.1520(15) 0.8730(9) 0.139(6) Uani 0.4 1 d D . P E 3
F5C F 0.382(2) 0.1859(9) 0.7174(18) 0.129(7) Uani 0.4 1 d D . P E 3
F6C F 0.226(2) 0.0002(19) 0.775(2) 0.092(6) Uani 0.4 1 d D . P E 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0159 0.0077 '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 0.1266 3.5824 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -1.1920 0.8741 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0638 0.0444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.1627 2.3047 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0271 0.0147 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0440 0.0271 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2712 0.3600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 1 4 0.0423
8 -1 -4 0.0326
-6 8 0 0.0554
4 -9 1 0.0650
-3 -8 4 0.0584
-7 0 -1 0.0400
0 -1 -9 0.0440
7 -1 -1 0.0253
0 1 9 0.0195
0 -5 -6 0.0557
-6 -2 -1 0.0420
-7 5 5 0.0408
-5 8 -3 0.0547
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
As2 Ag1 Ag1 55.199(9) 2_766 2_766 ?
As2 Ag1 Ag1 57.888(9) . 2_766 ?
As2 Ag1 As2 113.087(10) . 2_766 ?
As2 Ag1 As1 52.302(10) . . ?
As1 Ag1 Ag1 109.998(12) . 2_766 ?
As1 Ag1 As2 164.634(13) . 2_766 ?
N1 Ag1 Ag1 131.56(7) . 2_766 ?
N1 Ag1 As2 145.00(7) . . ?
N1 Ag1 As2 85.77(7) . 2_766 ?
N1 Ag1 As1 104.49(7) . . ?
N1 Ag1 N2 94.78(10) . . ?
N2 Ag1 Ag1 109.69(8) . 2_766 ?
N2 Ag1 As2 88.23(8) . 2_766 ?
N2 Ag1 As2 114.17(7) . . ?
N2 Ag1 As1 102.03(8) . . ?
As2 Mo2A Mo1A 51.75(5) . . ?
As2 Mo2A As1 55.15(6) . . ?
As1 Mo2A Mo1A 55.86(5) . . ?
C14A Mo2A Mo1A 91.4(3) . . ?
C14A Mo2A As2 80.0(4) . . ?
C14A Mo2A As1 134.4(4) . . ?
C14A Mo2A C12A 79.0(7) . . ?
C14A Mo2A C8A 106.1(7) . . ?
C14A Mo2A C9A 137.1(6) . . ?
C14A Mo2A C11A 86.9(5) . . ?
C14A Mo2A C10A 122.5(4) . . ?
C14A Mo2A C13A 84.9(7) . . ?
C12A Mo2A Mo1A 108.2(5) . . ?
C12A Mo2A As2 150.4(5) . . ?
C12A Mo2A As1 137.1(5) . . ?
C12A Mo2A C8A 34.1(6) . . ?
C12A Mo2A C9A 58.1(6) . . ?
C12A Mo2A C11A 36.0(5) . . ?
C12A Mo2A C10A 59.1(6) . . ?
C8A Mo2A Mo1A 87.0(3) . . ?
C8A Mo2A As2 138.7(3) . . ?
C8A Mo2A As1 103.0(4) . . ?
C9A Mo2A Mo1A 100.5(3) . . ?
C9A Mo2A As2 138.4(3) . . ?
C9A Mo2A As1 84.1(3) . . ?
C9A Mo2A C8A 35.0(5) . . ?
C11A Mo2A Mo1A 143.7(4) . . ?
C11A Mo2A As2 160.6(3) . . ?
C11A Mo2A As1 138.6(3) . . ?
C11A Mo2A C8A 59.0(5) . . ?
C11A Mo2A C9A 59.6(4) . . ?
C11A Mo2A C10A 36.1(4) . . ?
C10A Mo2A Mo1A 135.9(3) . . ?
C10A Mo2A As2 150.3(4) . . ?
C10A Mo2A As1 102.5(3) . . ?
C10A Mo2A C8A 58.8(5) . . ?
C10A Mo2A C9A 35.7(4) . . ?
C13A Mo2A Mo1A 126.2(4) . . ?
C13A Mo2A As2 74.9(4) . . ?
C13A Mo2A As1 90.6(4) . . ?
C13A Mo2A C12A 123.4(6) . . ?
C13A Mo2A C8A 145.3(5) . . ?
C13A Mo2A C9A 118.1(6) . . ?
C13A Mo2A C11A 89.8(5) . . ?
C13A Mo2A C10A 87.3(6) . . ?
As2 Mo1A Mo2A 52.49(5) . . ?
As2 Mo1A As1 53.90(3) . . ?
As1 Mo1A Mo2A 52.22(6) . . ?
C4A Mo1A Mo2A 83.8(3) . . ?
C4A Mo1A As2 105.9(3) . . ?
C4A Mo1A As1 135.7(3) . . ?
C3A Mo1A Mo2A 109.3(4) . . ?
C3A Mo1A As2 140.6(3) . . ?
C3A Mo1A As1 148.4(4) . . ?
C3A Mo1A C4A 34.9(4) . . ?
C3A Mo1A C5A 58.1(3) . . ?
C5A Mo1A Mo2A 94.5(2) . . ?
C5A Mo1A As2 86.43(19) . . ?
C5A Mo1A As1 137.9(2) . . ?
C5A Mo1A C4A 35.1(4) . . ?
C1A Mo1A Mo2A 129.0(3) . . ?
C1A Mo1A As2 102.9(2) . . ?
C1A Mo1A As1 152.57(17) . . ?
C1A Mo1A C4A 58.7(4) . . ?
C1A Mo1A C3A 58.6(4) . . ?
C1A Mo1A C5A 35.1(3) . . ?
C1A Mo1A C2A 35.6(3) . . ?
C2A Mo1A Mo2A 142.3(2) . . ?
C2A Mo1A As2 138.5(2) . . ?
C2A Mo1A As1 162.8(2) . . ?
C2A Mo1A C4A 58.9(4) . . ?
C2A Mo1A C3A 35.3(5) . . ?
C2A Mo1A C5A 58.8(3) . . ?
C7A Mo1A Mo2A 93.8(3) . . ?
C7A Mo1A As2 126.0(3) . . ?
C7A Mo1A As1 72.2(3) . . ?
C7A Mo1A C4A 111.0(5) . . ?
C7A Mo1A C3A 85.5(4) . . ?
C7A Mo1A C5A 143.3(4) . . ?
C7A Mo1A C1A 129.7(4) . . ?
C7A Mo1A C2A 94.7(4) . . ?
C7A Mo1A C6A 90.2(4) . . ?
C6A Mo1A Mo2A 127.2(2) . . ?
C6A Mo1A As2 83.6(2) . . ?
C6A Mo1A As1 79.7(2) . . ?
C6A Mo1A C4A 142.1(4) . . ?
C6A Mo1A C3A 123.5(5) . . ?
C6A Mo1A C5A 112.4(3) . . ?
C6A Mo1A C1A 83.5(3) . . ?
C6A Mo1A C2A 89.4(3) . . ?
Ag1 As2 Ag1 66.914(10) . 2_766 ?
Ag1 As2 Mo2B 113.63(8) . . ?
Mo2A As2 Ag1 146.91(5) . 2_766 ?
Mo2A As2 Ag1 113.93(6) . . ?
Mo1A As2 Ag1 135.24(3) . 2_766 ?
Mo1A As2 Ag1 117.20(2) . . ?
Mo1A As2 Mo2A 75.75(6) . . ?
As1 As2 Ag1 131.841(16) . 2_766 ?
As1 As2 Ag1 65.229(12) . . ?
As1 As2 Mo2A 63.28(5) . . ?
As1 As2 Mo1A 67.09(2) . . ?
As1 As2 Mo1B 58.60(5) . . ?
As1 As2 Mo2B 59.14(7) . . ?
Mo1B As2 Ag1 109.75(6) . . ?
Mo1B As2 Mo2B 68.29(10) . . ?
Mo2A As1 Ag1 110.55(5) . . ?
Mo2A As1 Mo1A 71.93(7) . . ?
Mo1A As1 Ag1 109.02(3) . . ?
As2 As1 Ag1 62.469(11) . . ?
As2 As1 Mo2A 61.57(5) . . ?
As2 As1 Mo1A 59.01(2) . . ?
As2 As1 Mo1B 65.64(6) . . ?
As2 As1 Mo2B 66.62(6) . . ?
Mo1B As1 Ag1 112.90(8) . . ?
Mo1B As1 Mo2B 73.69(11) . . ?
Mo2B As1 Ag1 117.36(6) . . ?
C15 N1 Ag1 118.8(2) . . ?
C15 N1 C19A 117.1(6) . . ?
C15 N1 C19B 115.3(8) . . ?
C19A N1 Ag1 124.1(5) . . ?
C19B N1 Ag1 122.2(8) . . ?
C20 N2 Ag1 160.4(3) . . ?
N2 C20 C21 179.5(5) . . ?
C16 C17 C17 121.3(4) . 2_665 ?
C16 C17 C18B 116.5(8) . . ?
C18A C17 C17 122.1(6) . 2_665 ?
C18A C17 C16 116.1(5) . . ?
C18B C17 C17 120.4(8) . 2_665 ?
N1 C15 H15 118.3 . . ?
N1 C15 C16 123.4(3) . . ?
C16 C15 H15 118.3 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
O4A C14A Mo2A 177.9(15) . . ?
C17 C18A H18A 119.4 . . ?
C17 C18A C19A 121.2(10) . . ?
C19A C18A H18A 119.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C19A C18A 120.8(11) . . ?
N1 C19A H19A 119.6 . . ?
C18A C19A H19A 119.6 . . ?
Mo1A C4A H4A 122.7 . . ?
C3A C4A Mo1A 70.1(7) . . ?
C3A C4A H4A 126.8 . . ?
C3A C4A C5A 106.4(9) . . ?
C5A C4A Mo1A 72.1(5) . . ?
C5A C4A H4A 126.8 . . ?
Mo2A C12A H12A 118.6 . . ?
C8A C12A Mo2A 76.4(9) . . ?
C8A C12A H12A 124.4 . . ?
C8A C12A C11A 111.2(15) . . ?
C11A C12A Mo2A 72.2(8) . . ?
C11A C12A H12A 124.4 . . ?
Mo1A C3A H3A 120.3 . . ?
C4A C3A Mo1A 75.0(8) . . ?
C4A C3A H3A 125.2 . . ?
C2A C3A Mo1A 71.2(7) . . ?
C2A C3A C4A 109.7(11) . . ?
C2A C3A H3A 125.2 . . ?
Mo2A C8A H8A 123.7 . . ?
C12A C8A Mo2A 69.5(9) . . ?
C12A C8A H8A 126.1 . . ?
C12A C8A C9A 107.8(12) . . ?
C9A C8A Mo2A 72.3(8) . . ?
C9A C8A H8A 126.1 . . ?
Mo1A C5A H5A 123.3 . . ?
C4A C5A Mo1A 72.9(6) . . ?
C4A C5A H5A 126.2 . . ?
C1A C5A Mo1A 69.2(4) . . ?
C1A C5A C4A 107.5(7) . . ?
C1A C5A H5A 126.2 . . ?
Mo2A C9A H9A 122.6 . . ?
C8A C9A Mo2A 72.7(9) . . ?
C8A C9A H9A 126.5 . . ?
C8A C9A C10A 107.0(11) . . ?
C10A C9A Mo2A 69.9(7) . . ?
C10A C9A H9A 126.5 . . ?
Mo1A C1A H1A 118.5 . . ?
C5A C1A Mo1A 75.7(4) . . ?
C5A C1A H1A 125.4 . . ?
C2A C1A Mo1A 72.3(5) . . ?
C2A C1A C5A 109.1(7) . . ?
C2A C1A H1A 125.4 . . ?
O3B C13B Mo2B 178.2(9) . . ?
Mo1A C2A H2A 119.9 . . ?
C3A C2A Mo1A 73.4(7) . . ?
C3A C2A C1A 107.2(9) . . ?
C3A C2A H2A 126.4 . . ?
C1A C2A Mo1A 72.1(5) . . ?
C1A C2A H2A 126.4 . . ?
O2A C7A Mo1A 176.2(11) . . ?
O1A C6A Mo1A 178.5(7) . . ?
Mo2A C11A H11A 120.5 . . ?
C12A C11A Mo2A 71.8(8) . . ?
C12A C11A H11A 127.1 . . ?
C12A C11A C10A 105.8(12) . . ?
C10A C11A Mo2A 72.6(7) . . ?
C10A C11A H11A 127.1 . . ?
Mo2A C10A H10A 120.2 . . ?
C9A C10A Mo2A 74.4(6) . . ?
C9A C10A H10A 125.9 . . ?
C11A C10A Mo2A 71.3(7) . . ?
C11A C10A C9A 108.2(12) . . ?
C11A C10A H10A 125.9 . . ?
N3 C22 C23 178.6(8) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C10B C11B H11B 125.2 . . ?
C10B C11B Mo2B 71.0(8) . . ?
C12B C11B H11B 125.2 . . ?
C12B C11B C10B 109.7(17) . . ?
C12B C11B Mo2B 75.7(12) . . ?
Mo2B C11B H11B 119.8 . . ?
C11B C10B H10B 125.8 . . ?
C11B C10B Mo2B 72.4(8) . . ?
C9B C10B C11B 108.4(16) . . ?
C9B C10B H10B 125.8 . . ?
C9B C10B Mo2B 74.1(9) . . ?
Mo2B C10B H10B 119.5 . . ?
C10B C9B H9B 126.1 . . ?
C10B C9B C8B 107.8(15) . . ?
C10B C9B Mo2B 70.3(9) . . ?
C8B C9B H9B 126.1 . . ?
C8B C9B Mo2B 73.4(10) . . ?
Mo2B C9B H9B 121.9 . . ?
C9B C8B H8B 125.5 . . ?
C9B C8B C12B 108.9(16) . . ?
C9B C8B Mo2B 71.0(9) . . ?
C12B C8B H8B 125.5 . . ?
C12B C8B Mo2B 73.0(11) . . ?
Mo2B C8B H8B 122.1 . . ?
C11B C12B C8B 105.2(19) . . ?
C11B C12B H12B 127.4 . . ?
C11B C12B Mo2B 68.9(10) . . ?
C8B C12B H12B 127.4 . . ?
C8B C12B Mo2B 71.0(12) . . ?
Mo2B C12B H12B 124.3 . . ?
O4B C14B Mo2B 175.0(16) . . ?
O3A C13A Mo2A 177.1(12) . . ?
O1B C6B Mo1B 176.6(13) . . ?
C4B C3B H3B 128.2 . . ?
C4B C3B C2B 104(2) . . ?
C4B C3B Mo1B 76.2(19) . . ?
C2B C3B H3B 128.2 . . ?
C2B C3B Mo1B 70.4(14) . . ?
Mo1B C3B H3B 117.6 . . ?
C3B C4B H4B 124.4 . . ?
C3B C4B Mo1B 69.3(16) . . ?
C5B C4B C3B 111.2(19) . . ?
C5B C4B H4B 124.4 . . ?
C5B C4B Mo1B 73.8(13) . . ?
Mo1B C4B H4B 124.1 . . ?
C4B C5B H5B 127.2 . . ?
C4B C5B C1B 105.7(18) . . ?
C4B C5B Mo1B 72.6(14) . . ?
C1B C5B H5B 127.2 . . ?
C1B C5B Mo1B 69.5(9) . . ?
Mo1B C5B H5B 122.6 . . ?
C5B C1B H1B 125.9 . . ?
C5B C1B Mo1B 76.0(9) . . ?
C2B C1B C5B 108.1(15) . . ?
C2B C1B H1B 125.9 . . ?
C2B C1B Mo1B 70.4(9) . . ?
Mo1B C1B H1B 119.5 . . ?
C3B C2B H2B 124.4 . . ?
C3B C2B Mo1B 73.7(14) . . ?
C1B C2B C3B 111.3(19) . . ?
C1B C2B H2B 124.4 . . ?
C1B C2B Mo1B 75.4(10) . . ?
Mo1B C2B H2B 118.1 . . ?
O2B C7B Mo1B 175.5(16) . . ?
C17 C18B H18B 121.7 . . ?
C19B C18B C17 116.5(17) . . ?
C19B C18B H18B 121.7 . . ?
N1 C19B C18B 125.9(18) . . ?
N1 C19B H19B 117.1 . . ?
C18B C19B H19B 117.1 . . ?
As2 Mo1B Mo2B 56.97(9) . . ?
As1 Mo1B As2 55.76(8) . . ?
As1 Mo1B Mo2B 54.09(10) . . ?
C6B Mo1B As2 91.2(5) . . ?
C6B Mo1B As1 77.9(4) . . ?
C6B Mo1B C3B 121.6(9) . . ?
C6B Mo1B C4B 138.9(7) . . ?
C6B Mo1B C5B 112.0(6) . . ?
C6B Mo1B C1B 82.8(6) . . ?
C6B Mo1B C2B 87.7(6) . . ?
C6B Mo1B Mo2B 131.3(5) . . ?
C3B Mo1B As2 136.0(7) . . ?
C3B Mo1B As1 150.8(7) . . ?
C3B Mo1B C4B 34.4(10) . . ?
C3B Mo1B C5B 58.3(7) . . ?
C3B Mo1B C1B 58.9(8) . . ?
C3B Mo1B Mo2B 106.0(8) . . ?
C4B Mo1B As2 101.5(8) . . ?
C4B Mo1B As1 140.8(6) . . ?
C4B Mo1B C5B 33.7(9) . . ?
C4B Mo1B Mo2B 87.0(6) . . ?
C5B Mo1B As2 83.7(5) . . ?
C5B Mo1B As1 139.0(5) . . ?
C5B Mo1B Mo2B 100.9(5) . . ?
C1B Mo1B As2 102.6(5) . . ?
C1B Mo1B As1 150.1(5) . . ?
C1B Mo1B C4B 56.4(7) . . ?
C1B Mo1B C5B 34.5(5) . . ?
C1B Mo1B Mo2B 135.4(5) . . ?
C2B Mo1B As2 136.5(5) . . ?
C2B Mo1B As1 161.9(5) . . ?
C2B Mo1B C3B 35.9(8) . . ?
C2B Mo1B C4B 56.4(7) . . ?
C2B Mo1B C5B 57.0(7) . . ?
C2B Mo1B C1B 34.2(7) . . ?
C2B Mo1B Mo2B 141.0(4) . . ?
C7B Mo1B As2 126.4(7) . . ?
C7B Mo1B As1 73.0(7) . . ?
C7B Mo1B C6B 92.8(8) . . ?
C7B Mo1B C3B 83.8(10) . . ?
C7B Mo1B C4B 109.4(12) . . ?
C7B Mo1B C5B 141.5(9) . . ?
C7B Mo1B C1B 130.9(8) . . ?
C7B Mo1B C2B 97.1(8) . . ?
C7B Mo1B Mo2B 81.7(5) . . ?
As2 Mo2B Mo1B 54.75(9) . . ?
As1 Mo2B As2 54.24(7) . . ?
As1 Mo2B Mo1B 52.22(8) . . ?
C13B Mo2B As2 80.7(3) . . ?
C13B Mo2B As1 87.1(4) . . ?
C13B Mo2B C11B 86.3(6) . . ?
C13B Mo2B C10B 84.7(6) . . ?
C13B Mo2B C9B 116.3(5) . . ?
C13B Mo2B C8B 142.6(5) . . ?
C13B Mo2B C12B 118.5(7) . . ?
C13B Mo2B C14B 92.8(6) . . ?
C13B Mo2B Mo1B 131.1(3) . . ?
C11B Mo2B As2 162.3(4) . . ?
C11B Mo2B As1 137.3(4) . . ?
C11B Mo2B C9B 59.8(5) . . ?
C11B Mo2B C8B 59.1(6) . . ?
C11B Mo2B C12B 35.4(8) . . ?
C11B Mo2B Mo1B 141.3(5) . . ?
C10B Mo2B As2 151.5(4) . . ?
C10B Mo2B As1 100.9(4) . . ?
C10B Mo2B C11B 36.6(5) . . ?
C10B Mo2B C9B 35.5(5) . . ?
C10B Mo2B C8B 59.3(6) . . ?
C10B Mo2B C12B 60.2(7) . . ?
C10B Mo2B Mo1B 124.3(5) . . ?
C9B Mo2B As2 137.3(4) . . ?
C9B Mo2B As1 86.2(4) . . ?
C9B Mo2B C8B 35.6(6) . . ?
C9B Mo2B C12B 60.1(8) . . ?
C9B Mo2B Mo1B 89.8(4) . . ?
C8B Mo2B As2 136.1(5) . . ?
C8B Mo2B As1 108.2(5) . . ?
C8B Mo2B C12B 36.0(9) . . ?
C8B Mo2B Mo1B 82.2(5) . . ?
C12B Mo2B As2 148.0(6) . . ?
C12B Mo2B As1 143.7(7) . . ?
C12B Mo2B Mo1B 110.3(7) . . ?
C14B Mo2B As2 66.0(5) . . ?
C14B Mo2B As1 119.4(4) . . ?
C14B Mo2B C11B 102.9(6) . . ?
C14B Mo2B C10B 139.5(6) . . ?
C14B Mo2B C9B 143.0(7) . . ?
C14B Mo2B C8B 107.6(7) . . ?
C14B Mo2B C12B 86.6(8) . . ?
C14B Mo2B Mo1B 87.0(4) . . ?
F4A P1A F6A 89.8(10) . . ?
F4A P1A F1A 96.3(12) . . ?
F4A P1A F3A 91.1(14) . . ?
F5A P1A F4A 90.9(11) . . ?
F5A P1A F6A 174.9(12) . . ?
F5A P1A F1A 87.2(10) . . ?
F5A P1A F3A 93.9(13) . . ?
F2A P1A F4A 177.4(12) . . ?
F2A P1A F5A 86.5(10) . . ?
F2A P1A F6A 92.8(9) . . ?
F2A P1A F1A 83.4(10) . . ?
F2A P1A F3A 89.3(12) . . ?
F6A P1A F1A 87.7(8) . . ?
F3A P1A F6A 91.1(11) . . ?
F3A P1A F1A 172.5(12) . . ?
F4B P1B F1B 100.2(19) . . ?
F4B P1B F6B 91.2(14) . . ?
F1B P1B F6B 90.3(14) . . ?
F2B P1B F4B 178.0(18) . . ?
F2B P1B F1B 78.2(18) . . ?
F2B P1B F6B 87.7(14) . . ?
F2B P1B F5B 88.9(14) . . ?
F3B P1B F4B 92.4(19) . . ?
F3B P1B F1B 167.4(19) . . ?
F3B P1B F2B 89.3(16) . . ?
F3B P1B F6B 89.3(13) . . ?
F3B P1B F5B 88.6(13) . . ?
F5B P1B F4B 92.3(14) . . ?
F5B P1B F1B 91.0(14) . . ?
F5B P1B F6B 176.1(16) . . ?
F1C P1C F3C 178.3(16) . . ?
F1C P1C F4C 89.9(14) . . ?
F1C P1C F5C 79.4(14) . . ?
F1C P1C F6C 88.0(15) . . ?
F2C P1C F1C 84.3(15) . . ?
F2C P1C F3C 97.3(15) . . ?
F2C P1C F4C 172.6(16) . . ?
F2C P1C F5C 93.6(13) . . ?
F2C P1C F6C 84.0(15) . . ?
F3C P1C F5C 100.7(13) . . ?
F3C P1C F6C 91.9(13) . . ?
F4C P1C F3C 88.4(13) . . ?
F4C P1C F5C 89.8(11) . . ?
F4C P1C F6C 91.2(14) . . ?
F6C P1C F5C 167.4(15) . . ?
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 Ag1 2.9798(4) 2_766 ?
Ag1 As2 2.6599(4) . ?
Ag1 As2 2.7437(4) 2_766 ?
Ag1 As1 2.7235(4) . ?
Ag1 N1 2.309(2) . ?
Ag1 N2 2.393(3) . ?
Mo2A Mo1A 3.108(3) . ?
Mo2A As2 2.543(3) . ?
Mo2A As1 2.583(3) . ?
Mo2A C14A 1.862(18) . ?
Mo2A C12A 2.273(13) . ?
Mo2A C8A 2.359(16) . ?
Mo2A C9A 2.354(13) . ?
Mo2A C11A 2.278(13) . ?
Mo2A C10A 2.295(13) . ?
Mo2A C13A 1.982(12) . ?
Mo1A As2 2.5180(13) . ?
Mo1A As1 2.7055(11) . ?
Mo1A C4A 2.389(12) . ?
Mo1A C3A 2.327(15) . ?
Mo1A C5A 2.379(7) . ?
Mo1A C1A 2.297(8) . ?
Mo1A C2A 2.298(9) . ?
Mo1A C7A 1.969(11) . ?
Mo1A C6A 1.982(7) . ?
As2 As1 2.3734(4) . ?
As2 Mo1B 2.615(4) . ?
As2 Mo2B 2.685(3) . ?
As1 Mo1B 2.450(3) . ?
As1 Mo2B 2.511(3) . ?
N1 C15 1.327(4) . ?
N1 C19A 1.355(14) . ?
N1 C19B 1.36(2) . ?
O4A C14A 1.15(2) . ?
N2 C20 1.127(5) . ?
C20 C21 1.440(6) . ?
C17 C17 1.485(5) 2_665 ?
C17 C16 1.383(4) . ?
C17 C18A 1.371(12) . ?
C17 C18B 1.448(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(4) . ?
C16 H16 0.9500 . ?
C18A H18A 0.9500 . ?
C18A C19A 1.405(16) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19A H19A 0.9500 . ?
C4A H4A 0.9500 . ?
C4A C3A 1.417(18) . ?
C4A C5A 1.436(16) . ?
C12A H12A 0.9500 . ?
C12A C8A 1.36(2) . ?
C12A C11A 1.41(2) . ?
O1A C6A 1.136(8) . ?
O3B C13B 1.177(17) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.404(19) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.42(2) . ?
C5A H5A 0.9500 . ?
C5A C1A 1.412(10) . ?
N3 C22 1.126(9) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.425(15) . ?
O2A C7A 1.135(13) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.406(12) . ?
C13B Mo2B 2.049(17) . ?
C2A H2A 0.9500 . ?
C11A H11A 0.9500 . ?
C11A C10A 1.418(17) . ?
C10A H10A 0.9500 . ?
C22 C23 1.468(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C11B H11B 0.9500 . ?
C11B C10B 1.43(2) . ?
C11B C12B 1.42(3) . ?
C11B Mo2B 2.281(16) . ?
C10B H10B 0.9500 . ?
C10B C9B 1.40(2) . ?
C10B Mo2B 2.263(13) . ?
C9B H9B 0.9500 . ?
C9B C8B 1.42(3) . ?
C9B Mo2B 2.312(15) . ?
C8B H8B 0.9500 . ?
C8B C12B 1.46(4) . ?
C8B Mo2B 2.342(19) . ?
C12B H12B 0.9500 . ?
C12B Mo2B 2.37(2) . ?
C14B O4B 1.14(2) . ?
C14B Mo2B 2.17(2) . ?
O3A C13A 1.138(15) . ?
C6B O1B 1.153(16) . ?
C6B Mo1B 1.955(13) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.41(4) . ?
C3B C2B 1.43(3) . ?
C3B Mo1B 2.34(3) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.41(4) . ?
C4B Mo1B 2.43(3) . ?
C5B H5B 0.9500 . ?
C5B C1B 1.43(2) . ?
C5B Mo1B 2.442(17) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.37(3) . ?
C1B Mo1B 2.357(15) . ?
C2B H2B 0.9500 . ?
C2B Mo1B 2.294(17) . ?
O2B C7B 1.15(2) . ?
C7B Mo1B 1.93(2) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.36(3) . ?
C19B H19B 0.9500 . ?
Mo1B Mo2B 2.975(5) . ?
P1A F4A 1.583(10) . ?
P1A F5A 1.582(10) . ?
P1A F2A 1.577(10) . ?
P1A F6A 1.585(10) . ?
P1A F1A 1.600(10) . ?
P1A F3A 1.585(12) . ?
P1B F4B 1.573(13) . ?
P1B F1B 1.575(13) . ?
P1B F2B 1.564(13) . ?
P1B F3B 1.553(13) . ?
P1B F6B 1.581(12) . ?
P1B F5B 1.573(12) . ?
P1C F1C 1.570(12) . ?
P1C F2C 1.561(11) . ?
P1C F3C 1.575(12) . ?
P1C F4C 1.572(11) . ?
P1C F5C 1.577(11) . ?
P1C F6C 1.577(11) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 N1 C15 C16 -171.9(2) . . . . ?
Ag1 N1 C19A C18A 172.6(6) . . . . ?
Ag1 N1 C19B C18B 171.6(10) . . . . ?
Mo2A C12A C8A C9A -62.6(11) . . . . ?
Mo2A C12A C11A C10A 65.1(10) . . . . ?
Mo2A C8A C9A C10A -61.8(9) . . . . ?
Mo2A C9A C10A C11A -63.8(9) . . . . ?
Mo2A C11A C10A C9A 65.8(9) . . . . ?
Mo1A C4A C3A C2A 63.2(9) . . . . ?
Mo1A C4A C5A C1A -60.9(6) . . . . ?
Mo1A C3A C2A C1A 64.7(6) . . . . ?
Mo1A C5A C1A C2A -65.1(6) . . . . ?
Mo1A C1A C2A C3A -65.6(7) . . . . ?
N1 C15 C16 C17 0.3(5) . . . . ?
C17 C17 C16 C15 177.3(3) 2_665 . . . ?
C17 C17 C18A C19A -176.9(7) 2_665 . . . ?
C17 C17 C18B C19B -176.9(8) 2_665 . . . ?
C17 C18A C19A N1 -1.3(13) . . . . ?
C17 C18B C19B N1 -1.2(18) . . . . ?
C15 N1 C19A C18A -9.2(10) . . . . ?
C15 N1 C19B C18B 13.5(15) . . . . ?
C16 C17 C18A C19A 11.1(10) . . . . ?
C16 C17 C18B C19B -11.8(13) . . . . ?
C18A C17 C16 C15 -10.6(6) . . . . ?
C19A N1 C15 C16 9.8(6) . . . . ?
C4A C3A C2A Mo1A -65.6(10) . . . . ?
C4A C3A C2A C1A -0.9(13) . . . . ?
C4A C5A C1A Mo1A 63.2(7) . . . . ?
C4A C5A C1A C2A -1.8(10) . . . . ?
C12A C8A C9A Mo2A 60.7(12) . . . . ?
C12A C8A C9A C10A -1.1(17) . . . . ?
C12A C11A C10A Mo2A -64.6(10) . . . . ?
C12A C11A C10A C9A 1.2(15) . . . . ?
C3A C4A C5A Mo1A 62.1(9) . . . . ?
C3A C4A C5A C1A 1.2(12) . . . . ?
C8A C12A C11A Mo2A -67.1(12) . . . . ?
C8A C12A C11A C10A -2.0(18) . . . . ?
C8A C9A C10A Mo2A 63.7(10) . . . . ?
C8A C9A C10A C11A -0.1(15) . . . . ?
C5A C4A C3A Mo1A -63.4(8) . . . . ?
C5A C4A C3A C2A -0.2(14) . . . . ?
C5A C1A C2A Mo1A 67.3(5) . . . . ?
C5A C1A C2A C3A 1.7(10) . . . . ?
C11A C12A C8A Mo2A 64.5(10) . . . . ?
C11A C12A C8A C9A 1.9(19) . . . . ?
C11B C10B C9B C8B -0.5(18) . . . . ?
C11B C10B C9B Mo2B -64.8(10) . . . . ?
C10B C11B C12B C8B 1(2) . . . . ?
C10B C11B C12B Mo2B 63.4(11) . . . . ?
C10B C9B C8B C12B 1(2) . . . . ?
C10B C9B C8B Mo2B -62.3(11) . . . . ?
C9B C8B C12B C11B -2(2) . . . . ?
C9B C8B C12B Mo2B -62.3(13) . . . . ?
C12B C11B C10B C9B -0.5(18) . . . . ?
C12B C11B C10B Mo2B -66.4(13) . . . . ?
C3B C4B C5B C1B -2(3) . . . . ?
C3B C4B C5B Mo1B 60(2) . . . . ?
C4B C3B C2B C1B -3(3) . . . . ?
C4B C3B C2B Mo1B -70(2) . . . . ?
C4B C5B C1B C2B 0(2) . . . . ?
C4B C5B C1B Mo1B 64.0(17) . . . . ?
C5B C1B C2B C3B 2(2) . . . . ?
C5B C1B C2B Mo1B 67.3(12) . . . . ?
C2B C3B C4B C5B 3(3) . . . . ?
C2B C3B C4B Mo1B 65.5(16) . . . . ?
C18B C17 C16 C15 12.3(7) . . . . ?
C19B N1 C15 C16 -13.0(7) . . . . ?
Mo1B C3B C4B C5B -62(2) . . . . ?
Mo1B C3B C2B C1B 66.7(13) . . . . ?
Mo1B C4B C5B C1B -61.9(12) . . . . ?
Mo1B C5B C1B C2B -63.5(11) . . . . ?
Mo1B C1B C2B C3B -65.7(15) . . . . ?
Mo2B C11B C10B C9B 65.9(10) . . . . ?
Mo2B C11B C12B C8B -62.2(13) . . . . ?
Mo2B C10B C9B C8B 64.3(12) . . . . ?
Mo2B C9B C8B C12B 63.6(14) . . . . ?
Mo2B C8B C12B C11B 60.8(12) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.7670 0.7524 3.7306 0.0075 0.0055 1.0000
7.7670 -0.7524 -3.7306 -0.0075 -0.0055 -1.0000
-5.6459 7.7801 0.2356 -0.7001 -0.2892 0.6528
3.6815 -9.1376 1.2378 0.8530 0.3533 -0.3841
-3.1877 -7.8851 4.3362 0.8024 0.3344 0.4943
-6.8294 0.3521 -0.6454 0.1763 -0.4198 0.8903
0.2691 -0.8311 -8.6706 0.3835 -0.9235 -0.0091
7.4383 -0.5677 -1.2576 -0.1040 0.2452 -0.9639
-0.2691 0.8311 8.6706 -0.3835 0.9235 0.0091
-0.3531 -4.5205 -6.2805 0.7219 -0.6835 0.1079
-5.9964 -2.0664 -0.9640 0.4285 -0.4035 0.8084
-7.1994 4.5943 4.5611 -0.4576 0.1114 0.8822
-4.5546 8.0073 -2.7411 -0.6527 -0.5570 0.5135
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 262.4 65.6 '3 C2H3N'
