#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:25:28 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261726 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/02/7060284.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_7060284
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         'C26 H19 Ag As3 Mo3 N O6, F6 P, C H2 Cl2'
_chemical_formula_sum            'C27 H21 Ag As3 Cl2 F6 Mo3 N O6 P'
_chemical_formula_weight         1291.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-01-13
_audit_creation_method
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-12-03 deposited with the CCDC.	2021-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.2656(17)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.8486(4)
_cell_length_b                   18.8751(3)
_cell_length_c                   15.5925(3)
_cell_measurement_reflns_used    14488
_cell_measurement_temperature    123.11(10)
_cell_measurement_theta_max      74.2730
_cell_measurement_theta_min      3.9340
_cell_volume                     7237.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41h (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41h (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41h (Rigaku OD, 2015)'
_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      123.11(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  67.00   1.00    2.00    --   44.33 -57.00   0.00   92
  2  ω     35.00  91.00   1.00    6.00    --  104.50 -30.00 -30.00   56
  3  ω     44.00 135.00   1.00    6.00    --  104.50 -77.00 -30.00   91
  4  ω     78.00 120.00   1.00    6.00    --  104.50-125.00-120.00   42
  5  ω     34.00 123.00   1.00    2.00    --   44.33-178.00   0.00   89
  6  ω     38.00 130.00   1.00    6.00    --  104.50 -61.00  90.00   92
  7  ω     90.00 173.00   1.00    6.00    --  104.50  45.00 150.00   83
  8  ω     79.00 174.00   1.00    6.00    --  104.50  61.00-120.00   95
  9  ω     33.00  58.00   1.00    6.00    --  104.50-125.00-120.00   25
 10  ω     27.00 113.00   1.00    6.00    --  104.50-105.00 -63.00   86
 11  ω     32.00  88.00   1.00    6.00    --  104.50 -30.00-120.00   56
 12  ω   -116.00 -19.00   1.00    2.00    --  -44.33 -77.00 150.00   97
;
_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      0.0071370000
_diffrn_orient_matrix_UB_12      0.0279416000
_diffrn_orient_matrix_UB_13      0.0937965000
_diffrn_orient_matrix_UB_21      0.0430844000
_diffrn_orient_matrix_UB_22      0.0531012000
_diffrn_orient_matrix_UB_23      -0.0219758000
_diffrn_orient_matrix_UB_31      -0.0449214000
_diffrn_orient_matrix_UB_32      0.0553317000
_diffrn_orient_matrix_UB_33      -0.0261916000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21960
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.254
_diffrn_reflns_theta_min         2.951
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'GV50 (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    18.091
_exptl_absorpt_correction_T_max  0.444
_exptl_absorpt_correction_T_min  0.144
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41h (Rigaku Oxford Diffraction, 2015)
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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.371
_exptl_crystal_description       block
_exptl_crystal_F_000             4904
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7156
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0254
_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)+(0.0347P)²+13.2391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0650
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6547
_reflns_number_total             7156
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj05959e2.cif
_cod_data_source_block           ems_404_mc_abs
_cod_depositor_comments
'Adding full bibliography for 7060280--7060285.cif.'
_cod_database_code               7060284
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C27H21AgAs3Cl2F6Mo3NO6P
_chemical_oxdiff_usercomment     'red block'
_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   0.373
_shelx_estimated_absorpt_t_min   0.140
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl1B-C27B \\sim Cl2B-C27B
 with sigma of 0.02
 C21A-C20A \\sim C17A-C21A \\sim C20A-C19A
 with sigma of 0.02
 O5A-C15A \\sim O5B-C15B
 with sigma of 0.02
 O6A-C16A \\sim O6B-C16B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C19A \\sim C18B \\sim C19B \\sim C20B \\sim C21A \\sim C20A \\sim C21B \\sim
C17A \\sim C17B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
O6A \\sim O6B \\sim C16B \\sim C16A \\sim C15B \\sim C15A \\sim O5A \\sim O5B:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
Cl1B \\sim C27B \\sim Cl2B \\sim Cl2A \\sim C27A: within 1.9A with sigma of
0.02 and sigma for terminal atoms of 0.02 within 1.9A
Uanis(C27B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: As3A(0.5) O5A(0.5) C15A(0.5) O6A(0.5) C16A(0.5) Cl1A(0.65)
 Cl2A(0.65) C27A(0.65) H27A(0.65) H27B(0.65) Cl2B(0.35) Cl1B(0.35) C27B(0.35)
 H27C(0.35) H27D(0.35) As3B(0.5) O6B(0.5) C16B(0.5) C15B(0.5) O5B(0.5)
 C17A(0.5) H17A(0.5) C21A(0.5) H21A(0.5) C20A(0.5) H20A(0.5) C19A(0.5)
 H19A(0.5) C20B(0.5) H20B(0.5) C19B(0.5) H19B(0.5) C18B(0.5) H18B(0.5)
 H17B(0.5) H17C(0.5) C21B(0.5) H21B(0.5)
5.a Ternary CH refined with riding coordinates:
 C17B(H17B), C17B(H17C)
5.b Secondary CH2 refined with riding coordinates:
 C27A(H27A,H27B), C27B(H27C,H27D)
5.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C3(H3), C10(H10), C4(H4), C12(H12), C11(H11), C14(H14), C5(H5),
 C6(H6), C25(H25), C7(H7), C22(H22), C26(H26), C23(H23), C17A(H17A), C21A(H21A),
  C20A(H20A), C19A(H19A), C20B(H20B), C19B(H19B), C18B(H18B), C21B(H21B)
;
_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 3.223
_oxdiff_exptl_absorpt_empirical_full_min 0.745
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.60152(2) 0.20717(2) 0.51726(2) 0.02214(7) Uani 1 1 d . . . . .
Mo2 Mo 0.60588(2) 0.07823(2) 0.63761(2) 0.01995(6) Uani 1 1 d . . . . .
Mo3 Mo 0.43788(2) 0.48105(2) 0.74683(2) 0.02387(7) Uani 1 1 d . . . . .
Ag1 Ag 0.47417(2) 0.24605(2) 0.66455(2) 0.04285(8) Uani 1 1 d . . . . .
As1 As 0.57982(2) 0.20911(2) 0.67407(2) 0.02155(8) Uani 1 1 d . . . . .
As2 As 0.51863(2) 0.14221(2) 0.57265(2) 0.02114(8) Uani 1 1 d . . . . .
As3A As 0.49321(5) 0.39833(7) 0.65450(9) 0.0360(3) Uani 0.5 1 d . . P A 1
P1 P 0.73567(4) 0.49744(5) 0.60889(6) 0.03224(19) Uani 1 1 d . . . . .
F2 F 0.67398(10) 0.47299(14) 0.58642(18) 0.0507(6) Uani 1 1 d . . . . .
F3 F 0.73588(12) 0.51898(16) 0.50874(16) 0.0557(7) Uani 1 1 d . . . . .
F6 F 0.71424(12) 0.57582(13) 0.62610(19) 0.0525(6) Uani 1 1 d . . . . .
F5 F 0.73560(11) 0.47925(16) 0.70849(17) 0.0565(7) Uani 1 1 d . . . . .
F1 F 0.79686(10) 0.52554(17) 0.62991(18) 0.0587(7) Uani 1 1 d . . . . .
O3 O 0.56161(12) 0.05321(14) 0.81248(18) 0.0406(6) Uani 1 1 d . . . . .
O4 O 0.71265(11) 0.14750(15) 0.7342(2) 0.0454(7) Uani 1 1 d . . . . .
N1 N 0.38903(13) 0.24780(17) 0.5915(2) 0.0358(7) Uani 1 1 d . . . . .
O2 O 0.55336(14) 0.10598(18) 0.3665(2) 0.0523(8) Uani 1 1 d . . . . .
F4 F 0.75609(15) 0.42121(15) 0.5888(3) 0.0750(9) Uani 1 1 d . . . . .
O1 O 0.50435(12) 0.30969(17) 0.4582(2) 0.0536(8) Uani 1 1 d . . . . .
O5A O 0.3552(5) 0.3622(7) 0.7563(7) 0.049(3) Uani 0.5 1 d D U P B 1
C24 C 0.27912(14) 0.24952(19) 0.5190(2) 0.0305(7) Uani 1 1 d . . . . .
C8 C 0.57750(14) 0.06515(16) 0.7491(2) 0.0277(7) Uani 1 1 d . . . . .
C9 C 0.67279(14) 0.12426(18) 0.7003(2) 0.0312(7) Uani 1 1 d . . . . .
C13 C 0.58051(16) -0.00978(17) 0.5334(3) 0.0337(8) Uani 1 1 d . . . . .
H13 H 0.549496 -0.004817 0.490424 0.040 Uiso 1 1 calc R U . . .
C2 C 0.56947(16) 0.1414(2) 0.4235(3) 0.0365(8) Uani 1 1 d . . . . .
C3 C 0.67480(15) 0.2058(2) 0.4398(3) 0.0379(8) Uani 1 1 d . . . . .
H3 H 0.676416 0.172124 0.394917 0.045 Uiso 1 1 calc R U . . .
C10 C 0.63545(18) -0.03601(18) 0.6608(3) 0.0409(9) Uani 1 1 d . . . . .
H10 H 0.647623 -0.051714 0.718215 0.049 Uiso 1 1 calc R U . . .
C4 C 0.69755(14) 0.1975(2) 0.5281(3) 0.0352(8) Uani 1 1 d . . . . .
H4 H 0.717373 0.157664 0.552842 0.042 Uiso 1 1 calc R U . . .
C12 C 0.63425(16) 0.01049(19) 0.5248(3) 0.0355(8) Uani 1 1 d . . . . .
H12 H 0.645653 0.031363 0.474962 0.043 Uiso 1 1 calc R U . . .
C11 C 0.66804(16) -0.0056(2) 0.6031(3) 0.0394(9) Uani 1 1 d . . . . .
H11 H 0.706116 0.002485 0.615053 0.047 Uiso 1 1 calc R U . . .
C1 C 0.53933(15) 0.2715(2) 0.4815(3) 0.0347(8) Uani 1 1 d . . . . .
C15A C 0.3884(9) 0.4039(11) 0.7533(11) 0.039(3) Uani 0.5 1 d D U P B 1
C14 C 0.58104(17) -0.03874(17) 0.6171(3) 0.0367(8) Uani 1 1 d . . . . .
H14 H 0.550462 -0.056866 0.640147 0.044 Uiso 1 1 calc R U . . .
C5 C 0.68528(14) 0.25963(19) 0.5728(3) 0.0358(8) Uani 1 1 d . . . . .
H5 H 0.695279 0.268523 0.632991 0.043 Uiso 1 1 calc R U . . .
C6 C 0.65559(15) 0.30604(19) 0.5123(3) 0.0373(8) Uani 1 1 d . . . . .
H6 H 0.642267 0.351501 0.524797 0.045 Uiso 1 1 calc R U . . .
C25 C 0.30647(16) 0.1874(2) 0.5405(4) 0.0522(12) Uani 1 1 d . . . . .
H25 H 0.288027 0.143414 0.531106 0.063 Uiso 1 1 calc R U . . .
O6A O 0.4523(4) 0.4990(8) 0.9414(6) 0.082(3) Uani 0.5 1 d D U P B 1
C7 C 0.64917(16) 0.2733(2) 0.4304(3) 0.0374(8) Uani 1 1 d . . . . .
H7 H 0.630924 0.292808 0.377959 0.045 Uiso 1 1 calc R U . . .
C22 C 0.3628(2) 0.3075(3) 0.5679(4) 0.0677(17) Uani 1 1 d . . . . .
H22 H 0.382487 0.350691 0.575899 0.081 Uiso 1 1 calc R U . . .
C16A C 0.4498(9) 0.4919(10) 0.8685(9) 0.049(3) Uani 0.5 1 d D U P B 1
C26 C 0.36102(16) 0.1887(2) 0.5760(3) 0.0494(11) Uani 1 1 d . . . . .
H26 H 0.379030 0.144879 0.589733 0.059 Uiso 1 1 calc R U . . .
C23 C 0.3088(2) 0.3108(2) 0.5326(4) 0.0662(17) Uani 1 1 d . . . . .
H23 H 0.292225 0.355292 0.517574 0.079 Uiso 1 1 calc R U . . .
Cl1A Cl 0.77602(7) 0.31273(9) 0.78390(12) 0.0519(4) Uani 0.65 1 d . . P C 1
Cl2A Cl 0.88520(14) 0.2647(2) 0.8290(3) 0.1180(17) Uani 0.65 1 d . U P C 1
C27A C 0.8189(4) 0.2370(3) 0.8026(7) 0.0378(16) Uani 0.65 1 d . U P C 1
H27A H 0.808020 0.208379 0.850498 0.045 Uiso 0.65 1 calc R U P C 1
H27B H 0.815269 0.207155 0.749875 0.045 Uiso 0.65 1 calc R U P C 1
Cl2B Cl 0.9337(3) 0.2861(3) 0.7901(3) 0.0894(15) Uani 0.35 1 d D U P D 2
Cl1B Cl 0.8212(5) 0.2649(5) 0.8016(7) 0.131(3) Uani 0.35 1 d D U P D 2
C27B C 0.8859(5) 0.2613(12) 0.8553(10) 0.040(3) Uani 0.35 1 d D U P D 2
H27C H 0.893719 0.212352 0.876471 0.048 Uiso 0.35 1 calc R U P D 2
H27D H 0.888919 0.292944 0.906393 0.048 Uiso 0.35 1 calc R U P D 2
As3B As 0.49153(5) 0.38200(7) 0.69449(10) 0.0398(3) Uani 0.5 1 d . . P A 2
O6B O 0.4462(4) 0.5405(4) 0.9392(5) 0.051(2) Uani 0.5 1 d D U P B 2
C16B C 0.4434(8) 0.5152(7) 0.8740(8) 0.033(3) Uani 0.5 1 d D U P B 2
C15B C 0.3857(8) 0.4043(10) 0.7810(10) 0.031(3) Uani 0.5 1 d D U P B 2
O5B O 0.3556(5) 0.3616(6) 0.7947(6) 0.043(2) Uani 0.5 1 d D U P B 2
C17A C 0.4172(5) 0.5990(6) 0.7468(7) 0.044(2) Uani 0.5 1 d D U P B 1
H17A H 0.427660 0.624346 0.799149 0.053 Uiso 0.5 1 calc R U P B 1
C21A C 0.4472(4) 0.5933(5) 0.6787(6) 0.0433(18) Uani 0.5 1 d D U P B 1
H21A H 0.481001 0.615943 0.675620 0.052 Uiso 0.5 1 calc R U P B 1
C20A C 0.4198(5) 0.5495(7) 0.6162(8) 0.045(2) Uani 0.5 1 d D U P B 1
H20A H 0.432516 0.536846 0.563617 0.054 Uiso 0.5 1 calc R U P B 1
C19A C 0.3710(5) 0.5264(6) 0.6410(8) 0.050(2) Uani 0.5 1 d D U P B 1
H19A H 0.345025 0.495310 0.610066 0.059 Uiso 0.5 1 calc R U P B 1
C20B C 0.4354(5) 0.5654(7) 0.6394(9) 0.043(2) Uani 0.5 1 d . U P B 2
H20B H 0.467716 0.577409 0.616670 0.051 Uiso 0.5 1 calc R U P B 2
C19B C 0.3980(5) 0.5129(6) 0.6084(6) 0.0495(19) Uani 0.5 1 d . U P B 2
H19B H 0.399791 0.483261 0.559584 0.059 Uiso 0.5 1 calc R U P B 2
C18B C 0.3567(4) 0.5118(7) 0.6631(7) 0.048(2) Uani 0.5 1 d . U P B 2
H18B H 0.325956 0.481355 0.656493 0.058 Uiso 0.5 1 calc R U P B 2
C17B C 0.36818(18) 0.5604(2) 0.7250(3) 0.0486(10) Uani 1 1 d . U . . .
H17B H 0.335814 0.561834 0.756383 0.058 Uiso 0.5 1 calc R U P B 1
H17C H 0.344150 0.573880 0.768601 0.058 Uiso 0.5 1 calc R U P B 2
C21B C 0.4162(6) 0.5968(7) 0.7105(8) 0.047(2) Uani 0.5 1 d . U P B 2
H21B H 0.432429 0.635671 0.743378 0.057 Uiso 0.5 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 12 -2 0.0638
1 0 0 0.0279
-1 0 0 0.0406
-2 -5 1 0.0748
1 -1 -5 0.0641
-5 4 4 0.0325
4 5 -1 0.0509
-5 3 0 0.0441
-2 -2 5 0.0829
-1 -5 -4 0.0572
0 5 4 0.0239
5 3 2 0.0219
-3 -5 -2 0.0563
3 5 1 0.0299
5 -1 1 0.0295
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
As1 Mo1 Mo2 54.879(10) . . ?
As1 Mo1 As2 54.440(11) . . ?
As2 Mo1 Mo2 52.634(9) . . ?
C2 Mo1 Mo2 85.96(11) . . ?
C2 Mo1 As1 126.00(11) . . ?
C2 Mo1 As2 72.74(11) . . ?
C2 Mo1 C3 82.65(16) . . ?
C2 Mo1 C4 107.21(15) . . ?
C2 Mo1 C5 140.37(15) . . ?
C2 Mo1 C6 130.70(15) . . ?
C2 Mo1 C7 95.24(15) . . ?
C3 Mo1 Mo2 110.34(9) . . ?
C3 Mo1 As1 141.15(11) . . ?
C3 Mo1 As2 150.29(10) . . ?
C3 Mo1 C4 35.16(15) . . ?
C3 Mo1 C5 58.62(15) . . ?
C4 Mo1 Mo2 87.06(9) . . ?
C4 Mo1 As1 106.16(10) . . ?
C4 Mo1 As2 139.68(9) . . ?
C1 Mo1 Mo2 128.05(10) . . ?
C1 Mo1 As1 89.83(11) . . ?
C1 Mo1 As2 76.33(10) . . ?
C1 Mo1 C2 87.86(17) . . ?
C1 Mo1 C3 119.87(14) . . ?
C1 Mo1 C4 143.32(13) . . ?
C1 Mo1 C5 117.25(15) . . ?
C1 Mo1 C6 85.93(14) . . ?
C1 Mo1 C7 87.03(14) . . ?
C5 Mo1 Mo2 99.03(9) . . ?
C5 Mo1 As1 86.52(10) . . ?
C5 Mo1 As2 139.73(10) . . ?
C5 Mo1 C4 34.92(14) . . ?
C6 Mo1 Mo2 133.88(11) . . ?
C6 Mo1 As1 102.86(11) . . ?
C6 Mo1 As2 150.45(10) . . ?
C6 Mo1 C3 59.24(14) . . ?
C6 Mo1 C4 58.70(13) . . ?
C6 Mo1 C5 35.32(14) . . ?
C7 Mo1 Mo2 144.89(10) . . ?
C7 Mo1 As1 138.49(11) . . ?
C7 Mo1 As2 159.61(11) . . ?
C7 Mo1 C3 35.88(13) . . ?
C7 Mo1 C4 59.00(13) . . ?
C7 Mo1 C5 58.96(15) . . ?
C7 Mo1 C6 35.64(15) . . ?
As1 Mo2 Mo1 53.130(10) . . ?
As2 Mo2 Mo1 55.246(10) . . ?
As2 Mo2 As1 54.760(11) . . ?
C8 Mo2 Mo1 130.52(9) . . ?
C8 Mo2 As1 78.37(9) . . ?
C8 Mo2 As2 91.02(10) . . ?
C8 Mo2 C9 90.05(15) . . ?
C8 Mo2 C13 115.15(14) . . ?
C8 Mo2 C10 83.72(14) . . ?
C8 Mo2 C12 140.08(13) . . ?
C8 Mo2 C11 116.68(14) . . ?
C8 Mo2 C14 83.13(14) . . ?
C9 Mo2 Mo1 84.74(9) . . ?
C9 Mo2 As1 72.57(10) . . ?
C9 Mo2 As2 125.82(9) . . ?
C9 Mo2 C13 140.12(14) . . ?
C9 Mo2 C10 96.11(15) . . ?
C9 Mo2 C12 106.44(15) . . ?
C9 Mo2 C11 82.88(15) . . ?
C9 Mo2 C14 132.17(14) . . ?
C13 Mo2 Mo1 98.96(10) . . ?
C13 Mo2 As1 139.72(9) . . ?
C13 Mo2 As2 86.10(9) . . ?
C13 Mo2 C12 34.94(13) . . ?
C10 Mo2 Mo1 145.75(11) . . ?
C10 Mo2 As1 158.65(11) . . ?
C10 Mo2 As2 137.81(12) . . ?
C10 Mo2 C13 59.39(15) . . ?
C10 Mo2 C12 58.99(14) . . ?
C10 Mo2 C11 35.68(15) . . ?
C10 Mo2 C14 36.15(15) . . ?
C12 Mo2 Mo1 87.82(10) . . ?
C12 Mo2 As1 140.94(10) . . ?
C12 Mo2 As2 106.68(10) . . ?
C11 Mo2 Mo1 111.40(11) . . ?
C11 Mo2 As1 151.49(10) . . ?
C11 Mo2 As2 141.42(11) . . ?
C11 Mo2 C13 58.65(14) . . ?
C11 Mo2 C12 35.04(15) . . ?
C14 Mo2 Mo1 133.71(11) . . ?
C14 Mo2 As1 149.23(10) . . ?
C14 Mo2 As2 101.68(11) . . ?
C14 Mo2 C13 35.38(14) . . ?
C14 Mo2 C12 58.68(14) . . ?
C14 Mo2 C11 59.29(14) . . ?
C15A Mo3 C17A 126.4(8) . . ?
C15A Mo3 C21A 143.0(8) . . ?
C15A Mo3 C19A 85.3(8) . . ?
C15A Mo3 C17B 91.6(8) . . ?
C16A Mo3 C15A 92.2(8) . . ?
C16A Mo3 C17A 84.1(6) . . ?
C16A Mo3 C21A 109.7(7) . . ?
C16A Mo3 C19A 131.6(6) . . ?
C16A Mo3 C17B 94.8(5) . . ?
C16B Mo3 C20B 118.2(6) . . ?
C16B Mo3 C19B 140.4(5) . . ?
C16B Mo3 C18B 113.2(6) . . ?
C16B Mo3 C17B 83.2(5) . . ?
C16B Mo3 C21B 85.4(5) . . ?
C15B Mo3 C16B 85.9(7) . . ?
C15B Mo3 C20B 136.1(7) . . ?
C15B Mo3 C19B 102.8(6) . . ?
C15B Mo3 C18B 78.0(7) . . ?
C15B Mo3 C17B 90.4(7) . . ?
C15B Mo3 C21B 126.6(7) . . ?
C17A Mo3 C21A 34.3(3) . . ?
C17A Mo3 C19A 60.3(4) . . ?
C19A Mo3 C21A 57.7(4) . . ?
C20B Mo3 C19B 35.1(4) . . ?
C20B Mo3 C18B 59.1(4) . . ?
C18B Mo3 C19B 35.9(3) . . ?
C17B Mo3 C17A 36.2(4) . . ?
C17B Mo3 C21A 58.1(3) . . ?
C17B Mo3 C19A 37.2(4) . . ?
C17B Mo3 C20B 59.8(3) . . ?
C17B Mo3 C19B 58.5(3) . . ?
C17B Mo3 C18B 33.7(4) . . ?
C17B Mo3 C21B 36.2(4) . . ?
C21B Mo3 C20B 35.4(4) . . ?
C21B Mo3 C19B 58.1(4) . . ?
C21B Mo3 C18B 57.9(5) . . ?
Ag1 Ag1 As1 54.322(12) 2_656 2_656 ?
Ag1 Ag1 As3A 89.74(3) 2_656 . ?
As1 Ag1 Ag1 68.698(13) . 2_656 ?
As1 Ag1 As1 115.380(13) . 2_656 ?
As1 Ag1 As2 52.016(11) . . ?
As1 Ag1 As3A 95.36(3) . . ?
As2 Ag1 Ag1 109.493(12) . 2_656 ?
As2 Ag1 As1 121.070(15) . 2_656 ?
As2 Ag1 As3A 126.35(3) . . ?
As3A Ag1 As1 110.96(3) . 2_656 ?
N1 Ag1 Ag1 138.84(9) . 2_656 ?
N1 Ag1 As1 150.03(8) . . ?
N1 Ag1 As1 85.92(9) . 2_656 ?
N1 Ag1 As2 99.53(8) . . ?
N1 Ag1 As3A 96.08(9) . . ?
N1 Ag1 As3B 101.14(9) . . ?
As3B Ag1 As1 96.24(3) . . ?
As3B Ag1 As2 135.96(3) . . ?
Mo1 As1 Mo2 71.991(11) . . ?
Mo1 As1 Ag1 161.412(15) . 2_656 ?
Mo1 As1 Ag1 106.607(15) . . ?
Mo2 As1 Ag1 119.817(15) . . ?
Mo2 As1 Ag1 122.329(14) . 2_656 ?
Ag1 As1 Ag1 56.981(12) . 2_656 ?
As2 As1 Mo1 64.224(13) . . ?
As2 As1 Mo2 60.992(12) . . ?
As2 As1 Ag1 110.355(15) . 2_656 ?
As2 As1 Ag1 65.107(13) . . ?
Mo1 As2 Ag1 103.272(14) . . ?
Mo2 As2 Mo1 72.120(11) . . ?
Mo2 As2 Ag1 120.707(15) . . ?
As1 As2 Mo1 61.336(12) . . ?
As1 As2 Mo2 64.248(12) . . ?
As1 As2 Ag1 62.877(12) . . ?
Mo3 As3A Mo3 71.19(3) . 2_656 ?
Mo3 As3A Ag1 130.30(5) 2_656 . ?
Mo3 As3A Ag1 116.85(5) . . ?
C16A As3A Mo3 90.6(5) 2_656 . ?
C16A As3A Mo3 44.1(4) 2_656 2_656 ?
C16A As3A Ag1 149.7(6) 2_656 . ?
F2 P1 F3 89.83(15) . . ?
F2 P1 F6 88.38(15) . . ?
F2 P1 F1 177.39(17) . . ?
F6 P1 F3 88.68(16) . . ?
F5 P1 F2 90.92(15) . . ?
F5 P1 F3 177.87(17) . . ?
F5 P1 F6 89.35(15) . . ?
F5 P1 F1 90.34(16) . . ?
F1 P1 F3 88.83(15) . . ?
F1 P1 F6 89.35(16) . . ?
F4 P1 F2 91.09(17) . . ?
F4 P1 F3 89.53(19) . . ?
F4 P1 F6 178.1(2) . . ?
F4 P1 F5 92.45(19) . . ?
F4 P1 F1 91.14(18) . . ?
C22 N1 Ag1 122.7(3) . . ?
C26 N1 Ag1 120.8(2) . . ?
C26 N1 C22 116.2(3) . . ?
C25 C24 C24 121.9(4) . 7_556 ?
C25 C24 C23 116.5(4) . . ?
C23 C24 C24 121.6(4) . 7_556 ?
O3 C8 Mo2 175.7(3) . . ?
O4 C9 Mo2 176.0(3) . . ?
Mo2 C13 H13 121.9 . . ?
C12 C13 Mo2 73.2(2) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 Mo2 70.6(2) . . ?
C14 C13 H13 126.0 . . ?
C14 C13 C12 108.0(4) . . ?
O2 C2 Mo1 175.4(3) . . ?
Mo1 C3 H3 120.6 . . ?
C4 C3 Mo1 74.3(2) . . ?
C4 C3 H3 126.0 . . ?
C4 C3 C7 107.9(4) . . ?
C7 C3 Mo1 70.8(2) . . ?
C7 C3 H3 126.0 . . ?
Mo2 C10 H10 119.6 . . ?
C11 C10 Mo2 73.6(2) . . ?
C11 C10 H10 126.3 . . ?
C11 C10 C14 107.5(4) . . ?
C14 C10 Mo2 72.40(19) . . ?
C14 C10 H10 126.3 . . ?
Mo1 C4 H4 123.2 . . ?
C3 C4 Mo1 70.5(2) . . ?
C3 C4 H4 126.2 . . ?
C5 C4 Mo1 71.8(2) . . ?
C5 C4 C3 107.6(3) . . ?
C5 C4 H4 126.2 . . ?
Mo2 C12 H12 122.7 . . ?
C13 C12 Mo2 71.9(2) . . ?
C13 C12 H12 125.9 . . ?
C11 C12 Mo2 71.1(2) . . ?
C11 C12 C13 108.2(4) . . ?
C11 C12 H12 125.9 . . ?
Mo2 C11 H11 121.3 . . ?
C10 C11 Mo2 70.7(2) . . ?
C10 C11 H11 125.9 . . ?
C12 C11 Mo2 73.8(2) . . ?
C12 C11 C10 108.3(4) . . ?
C12 C11 H11 125.9 . . ?
O1 C1 Mo1 177.3(3) . . ?
O5A C15A Mo3 174(2) . . ?
Mo2 C14 H14 120.4 . . ?
C13 C14 Mo2 74.00(19) . . ?
C13 C14 C10 108.1(3) . . ?
C13 C14 H14 126.0 . . ?
C10 C14 Mo2 71.4(2) . . ?
C10 C14 H14 126.0 . . ?
Mo1 C5 H5 122.0 . . ?
C4 C5 Mo1 73.3(2) . . ?
C4 C5 H5 125.9 . . ?
C6 C5 Mo1 70.5(2) . . ?
C6 C5 C4 108.2(4) . . ?
C6 C5 H5 125.9 . . ?
Mo1 C6 H6 120.1 . . ?
C5 C6 Mo1 74.2(2) . . ?
C5 C6 H6 125.9 . . ?
C7 C6 Mo1 71.6(2) . . ?
C7 C6 C5 108.3(3) . . ?
C7 C6 H6 125.9 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(4) . . ?
C26 C25 H25 119.9 . . ?
Mo1 C7 H7 119.8 . . ?
C3 C7 Mo1 73.3(2) . . ?
C3 C7 H7 126.0 . . ?
C6 C7 Mo1 72.7(2) . . ?
C6 C7 C3 108.0(4) . . ?
C6 C7 H7 126.0 . . ?
N1 C22 H22 117.9 . . ?
N1 C22 C23 124.2(4) . . ?
C23 C22 H22 117.9 . . ?
Mo3 C16A As3A 76.9(5) . 2_656 ?
O6A C16A Mo3 174.2(17) . . ?
O6A C16A As3A 107.2(12) . 2_656 ?
N1 C26 C25 123.2(4) . . ?
N1 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
Cl1A C27A H27A 109.9 . . ?
Cl1A C27A H27B 109.9 . . ?
Cl2A C27A Cl1A 108.9(4) . . ?
Cl2A C27A H27A 109.9 . . ?
Cl2A C27A H27B 109.9 . . ?
H27A C27A H27B 108.3 . . ?
Cl2B C27B H27C 109.2 . . ?
Cl2B C27B H27D 109.2 . . ?
Cl1B C27B Cl2B 112.2(9) . . ?
Cl1B C27B H27C 109.2 . . ?
Cl1B C27B H27D 109.2 . . ?
H27C C27B H27D 107.9 . . ?
Mo3 As3B Mo3 73.49(3) . 2_656 ?
Mo3 As3B Ag1 134.85(5) . . ?
Ag1 As3B Mo3 146.80(5) . 2_656 ?
As3B As3B Mo3 74.72(6) 2_656 . ?
As3B As3B Ag1 100.86(4) 2_656 . ?
O6B C16B Mo3 172.8(12) . . ?
O5B C15B Mo3 175.8(13) . . ?
Mo3 C17A H17A 117.2 . . ?
C21A C17A Mo3 77.3(6) . . ?
C21A C17A H17A 125.8 . . ?
C21A C17A C17B 108.4(9) . . ?
C17B C17A Mo3 71.7(5) . . ?
C17B C17A H17A 125.8 . . ?
Mo3 C21A H21A 124.2 . . ?
C17A C21A Mo3 68.4(6) . . ?
C17A C21A H21A 125.6 . . ?
C20A C21A Mo3 73.4(7) . . ?
C20A C21A C17A 108.8(10) . . ?
C20A C21A H21A 125.6 . . ?
Mo3 C20A H20A 123.5 . . ?
C21A C20A Mo3 73.2(6) . . ?
C21A C20A H20A 124.7 . . ?
C21A C20A C19A 110.5(10) . . ?
C19A C20A Mo3 70.2(6) . . ?
C19A C20A H20A 124.7 . . ?
Mo3 C19A H19A 119.7 . . ?
C20A C19A Mo3 75.5(7) . . ?
C20A C19A H19A 127.3 . . ?
C20A C19A C17B 105.3(9) . . ?
C17B C19A Mo3 69.5(4) . . ?
C17B C19A H19A 127.3 . . ?
Mo3 C20B H20B 120.1 . . ?
C19B C20B Mo3 73.1(5) . . ?
C19B C20B H20B 126.6 . . ?
C19B C20B C21B 106.8(11) . . ?
C21B C20B Mo3 72.2(6) . . ?
C21B C20B H20B 126.6 . . ?
Mo3 C19B H19B 122.0 . . ?
C20B C19B Mo3 71.8(6) . . ?
C20B C19B H19B 126.2 . . ?
C20B C19B C18B 107.6(11) . . ?
C18B C19B Mo3 71.8(5) . . ?
C18B C19B H19B 126.2 . . ?
Mo3 C18B H18B 122.1 . . ?
C19B C18B Mo3 72.4(6) . . ?
C19B C18B H18B 125.5 . . ?
C17B C18B Mo3 71.7(5) . . ?
C17B C18B C19B 109.0(10) . . ?
C17B C18B H18B 125.5 . . ?
Mo3 C17B H17B 126.3 . . ?
Mo3 C17B H17C 125.5 . . ?
C17A C17B Mo3 72.1(5) . . ?
C17A C17B C19A 106.8(7) . . ?
C17A C17B H17B 126.3 . . ?
C19A C17B Mo3 73.4(4) . . ?
C19A C17B H17B 126.3 . . ?
C18B C17B Mo3 74.6(5) . . ?
C18B C17B H17C 125.5 . . ?
C18B C17B C21B 108.3(8) . . ?
C21B C17B Mo3 72.8(5) . . ?
C21B C17B H17C 125.5 . . ?
Mo3 C21B H21B 122.3 . . ?
C20B C21B Mo3 72.4(7) . . ?
C20B C21B C17B 108.0(11) . . ?
C20B C21B H21B 126.0 . . ?
C17B C21B Mo3 71.0(5) . . ?
C17B C21B H21B 126.0 . . ?
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
Mo1 Mo2 3.0654(3) . ?
Mo1 As1 2.5786(4) . ?
Mo1 As2 2.6464(4) . ?
Mo1 C2 1.995(4) . ?
Mo1 C3 2.325(3) . ?
Mo1 C4 2.375(3) . ?
Mo1 C1 1.982(4) . ?
Mo1 C5 2.355(3) . ?
Mo1 C6 2.307(3) . ?
Mo1 C7 2.293(3) . ?
Mo2 As1 2.6365(4) . ?
Mo2 As2 2.5600(4) . ?
Mo2 C8 1.983(3) . ?
Mo2 C9 2.002(4) . ?
Mo2 C13 2.346(3) . ?
Mo2 C10 2.290(3) . ?
Mo2 C12 2.363(4) . ?
Mo2 C11 2.328(3) . ?
Mo2 C14 2.303(3) . ?
Mo3 C15A 1.918(15) . ?
Mo3 C16A 1.889(14) . ?
Mo3 C16B 2.071(11) . ?
Mo3 C15B 2.065(14) . ?
Mo3 C17A 2.284(11) . ?
Mo3 C21A 2.397(8) . ?
Mo3 C19A 2.331(10) . ?
Mo3 C20B 2.305(10) . ?
Mo3 C19B 2.321(9) . ?
Mo3 C18B 2.314(10) . ?
Mo3 C17B 2.278(4) . ?
Mo3 C21B 2.302(12) . ?
Ag1 Ag1 2.7867(6) 2_656 ?
Ag1 As1 2.6997(4) . ?
Ag1 As1 3.0964(5) 2_656 ?
Ag1 As2 2.7514(4) . ?
Ag1 As3A 2.9208(13) . ?
Ag1 N1 2.254(3) . ?
Ag1 As3B 2.6327(13) . ?
As1 As2 2.3907(5) . ?
As3A C16A 2.325(16) 2_656 ?
P1 F2 1.591(3) . ?
P1 F3 1.614(3) . ?
P1 F6 1.608(3) . ?
P1 F5 1.591(3) . ?
P1 F1 1.599(3) . ?
P1 F4 1.572(3) . ?
O3 C8 1.139(4) . ?
O4 C9 1.141(5) . ?
N1 C22 1.328(6) . ?
N1 C26 1.319(6) . ?
O2 C2 1.138(5) . ?
O1 C1 1.147(5) . ?
O5A C15A 1.147(12) . ?
C24 C24 1.483(7) 7_556 ?
C24 C25 1.372(6) . ?
C24 C23 1.372(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.414(5) . ?
C13 C14 1.413(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.420(6) . ?
C3 C7 1.423(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.415(6) . ?
C10 C14 1.425(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.419(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.413(6) . ?
C11 H11 0.9500 . ?
C14 H14 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.415(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.408(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(6) . ?
O6A C16A 1.137(13) . ?
C7 H7 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.375(6) . ?
C26 H26 0.9500 . ?
C23 H23 0.9500 . ?
Cl1A C27A 1.781(8) . ?
Cl2A C27A 1.722(11) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
Cl2B C27B 1.737(11) . ?
Cl1B C27B 1.704(15) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
As3B As3B 1.722(3) 2_656 ?
O6B C16B 1.117(11) . ?
C15B O5B 1.139(11) . ?
C17A H17A 0.9500 . ?
C17A C21A 1.386(11) . ?
C17A C17B 1.417(15) . ?
C21A H21A 0.9500 . ?
C21A C20A 1.381(12) . ?
C20A H20A 0.9500 . ?
C20A C19A 1.396(13) . ?
C19A H19A 0.9500 . ?
C19A C17B 1.470(15) . ?
C20B H20B 0.9500 . ?
C20B C19B 1.396(18) . ?
C20B C21B 1.401(18) . ?
C19B H19B 0.9500 . ?
C19B C18B 1.427(13) . ?
C18B H18B 0.9500 . ?
C18B C17B 1.332(14) . ?
C17B H17B 1.0000 . ?
C17B H17C 1.0000 . ?
C17B C21B 1.424(15) . ?
C21B H21B 0.9500 . ?
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
Mo1 C3 C4 C5 -62.6(2) . . . . ?
Mo1 C3 C7 C6 65.0(2) . . . . ?
Mo1 C4 C5 C6 -62.3(2) . . . . ?
Mo1 C5 C6 C7 -64.0(2) . . . . ?
Mo1 C6 C7 C3 -65.4(2) . . . . ?
Mo2 C13 C12 C11 62.3(3) . . . . ?
Mo2 C13 C14 C10 -63.8(2) . . . . ?
Mo2 C10 C11 C12 -64.7(3) . . . . ?
Mo2 C10 C14 C13 65.5(2) . . . . ?
Mo2 C12 C11 C10 62.7(3) . . . . ?
Mo3 C17A C21A C20A 62.6(8) . . . . ?
Mo3 C17A C17B C19A -65.7(5) . . . . ?
Mo3 C21A C20A C19A 60.5(9) . . . . ?
Mo3 C20A C19A C17B 63.5(6) . . . . ?
Mo3 C19A C17B C17A 64.9(6) . . . . ?
Mo3 C20B C19B C18B 63.2(6) . . . . ?
Mo3 C20B C21B C17B -62.4(6) . . . . ?
Mo3 C19B C18B C17B 62.7(6) . . . . ?
Mo3 C18B C17B C21B 65.5(6) . . . . ?
Mo3 C17B C21B C20B 63.4(8) . . . . ?
Ag1 N1 C22 C23 -172.0(5) . . . . ?
Ag1 N1 C26 C25 172.2(4) . . . . ?
N1 C22 C23 C24 -0.8(11) . . . . ?
C24 C24 C25 C26 180.0(5) 7_556 . . . ?
C24 C24 C23 C22 -179.9(6) 7_556 . . . ?
C24 C25 C26 N1 0.6(8) . . . . ?
C13 C12 C11 Mo2 -62.8(2) . . . . ?
C13 C12 C11 C10 0.0(4) . . . . ?
C3 C4 C5 Mo1 61.8(2) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C4 C3 C7 Mo1 -65.6(2) . . . . ?
C4 C3 C7 C6 -0.6(4) . . . . ?
C4 C5 C6 Mo1 64.1(2) . . . . ?
C4 C5 C6 C7 0.1(4) . . . . ?
C12 C13 C14 Mo2 64.1(2) . . . . ?
C12 C13 C14 C10 0.3(4) . . . . ?
C11 C10 C14 Mo2 -65.8(3) . . . . ?
C11 C10 C14 C13 -0.3(4) . . . . ?
C15A Mo3 C16A As3A 81.1(9) . . . 2_656 ?
C14 C13 C12 Mo2 -62.5(2) . . . . ?
C14 C13 C12 C11 -0.2(4) . . . . ?
C14 C10 C11 Mo2 65.0(2) . . . . ?
C14 C10 C11 C12 0.2(4) . . . . ?
C5 C6 C7 Mo1 65.6(2) . . . . ?
C5 C6 C7 C3 0.3(4) . . . . ?
C25 C24 C23 C22 -1.5(9) . . . . ?
C7 C3 C4 Mo1 63.3(2) . . . . ?
C7 C3 C4 C5 0.6(4) . . . . ?
C22 N1 C26 C25 -2.8(8) . . . . ?
C26 N1 C22 C23 2.9(9) . . . . ?
C23 C24 C25 C26 1.6(8) . . . . ?
C17A Mo3 C16A As3A -152.5(6) . . . 2_656 ?
C17A C21A C20A Mo3 -59.5(7) . . . . ?
C17A C21A C20A C19A 1.0(13) . . . . ?
C21A Mo3 C16A As3A -129.3(4) . . . 2_656 ?
C21A C17A C17B Mo3 69.2(7) . . . . ?
C21A C17A C17B C19A 3.5(10) . . . . ?
C21A C20A C19A Mo3 -62.3(9) . . . . ?
C21A C20A C19A C17B 1.1(12) . . . . ?
C20A C19A C17B Mo3 -67.7(8) . . . . ?
C20A C19A C17B C17A -2.8(10) . . . . ?
C19A Mo3 C16A As3A 166.8(4) . . . 2_656 ?
C20B C19B C18B Mo3 -63.3(7) . . . . ?
C20B C19B C18B C17B -0.6(10) . . . . ?
C19B C20B C21B Mo3 65.4(7) . . . . ?
C19B C20B C21B C17B 2.9(12) . . . . ?
C19B C18B C17B Mo3 -63.1(6) . . . . ?
C19B C18B C17B C21B 2.4(10) . . . . ?
C18B C17B C21B Mo3 -66.7(5) . . . . ?
C18B C17B C21B C20B -3.3(11) . . . . ?
C17B Mo3 C16A As3A 172.9(4) . . . 2_656 ?
C17B C17A C21A Mo3 -65.5(6) . . . . ?
C17B C17A C21A C20A -2.9(11) . . . . ?
C21B C20B C19B Mo3 -64.8(8) . . . . ?
C21B C20B C19B C18B -1.5(11) . . . . ?
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
0.9989 11.9949 -1.9997 0.1547 0.7239 0.6712
0.9999 0.0005 0.0003 0.0072 0.0431 -0.0449
-0.9999 -0.0005 -0.0003 -0.0072 -0.0431 0.0449
-1.9995 -4.9988 0.9996 -0.0602 -0.3736 -0.2130
1.0034 -0.9930 -5.0065 -0.4902 0.1005 0.0311
-5.0028 3.9903 4.0047 0.4514 -0.0917 0.3406
3.9992 4.9997 -0.9990 0.0745 0.4598 0.1232
-5.0000 2.9957 -0.0008 0.0479 -0.0563 0.3904
-2.0027 -2.0055 5.0055 0.3992 -0.3028 -0.1521
-0.9963 -4.9925 -4.0067 -0.5224 -0.2200 -0.1265
-0.0036 4.9920 4.0064 0.5152 0.1769 0.1714
4.9975 2.9980 2.0048 0.3075 0.3305 -0.1111
-2.9974 -4.9958 -2.0046 -0.3490 -0.3504 -0.0893
2.9980 4.9969 1.0033 0.2551 0.3725 0.1155
4.9990 -0.9982 1.0026 0.1018 0.1403 -0.3060
