#------------------------------------------------------------------------------
#$Date: 2025-11-06 01:30:56 +0200 (Thu, 06 Nov 2025) $
#$Revision: 303201 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/62/1576220.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_1576220
loop_
_publ_author_name
'Mondal, Bijan'
'Riesinger, Christoph'
'Scheer, Manfred'
_publ_section_title
;
 Two in one: a facile modular approach for the assembly of pnictogen-rich
 heteroleptic organometallic complexes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC07723K
_journal_year                    2025
_chemical_formula_moiety
'C48 H50 Ag2 Fe2 Mo4 O8 P14, 2(Al C16 F36 O4), 1.16(C H2 Cl2)'
_chemical_formula_sum
'C81.16 H52.32 Ag2 Al2 Cl2.32 F72 Fe2 Mo4 O16 P14'
_chemical_formula_weight         3932.45
_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             2021-08-30
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_audit_update_record
;
2025-06-22 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                103.8920(10)
_cell_angle_beta                 103.6720(10)
_cell_angle_gamma                112.409(2)
_cell_formula_units_Z            2
_cell_length_a                   18.5453(3)
_cell_length_b                   19.3393(4)
_cell_length_c                   21.2202(3)
_cell_measurement_reflns_used    29494
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.8890
_cell_measurement_theta_min      2.1320
_cell_volume                     6358.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-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      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  16.00   0.50   50.00    --    2.54 -58.00  88.00  148
  2  ω    -11.00  63.00   0.50   50.00    --    2.54  58.00-130.00  148
  3  ω    -16.00  57.00   0.50   50.00    --   -3.16  58.00-130.00  146
  4  ω    -63.00  10.00   0.50   50.00    --   -3.16 -58.00  88.00  146
  5  ω    -10.00  63.00   0.50   50.00    --    2.54  57.00   0.00  146
  6  ω    -50.00  23.00   0.50   50.00    --    2.54 -77.00  60.00  146
  7  ω    -50.00  23.00   0.50   50.00    --    2.54 -77.00   0.00  146
  8  ω    -18.00  31.00   0.50   50.00    --   -3.16 -99.00 -30.00   98
  9  ω    -63.00 -38.00   0.50   50.00    --    2.54 -38.00 -90.00   50
 10  ω    -18.00  37.00   0.50   50.00    --    2.54 -99.00-180.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0391475000
_diffrn_orient_matrix_UB_12      -0.0323174000
_diffrn_orient_matrix_UB_13      -0.0239521000
_diffrn_orient_matrix_UB_21      -0.0202752000
_diffrn_orient_matrix_UB_22      0.0232362000
_diffrn_orient_matrix_UB_23      0.0092364000
_diffrn_orient_matrix_UB_31      0.0056233000
_diffrn_orient_matrix_UB_32      0.0153447000
_diffrn_orient_matrix_UB_33      -0.0266317000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            39759
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.894
_diffrn_reflns_theta_min         1.893
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.304
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.90a (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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_description       needle
_exptl_crystal_F_000             3809
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.028
_refine_diff_density_max         2.078
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1902
_refine_ls_number_reflns         39759
_refine_ls_number_restraints     273
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0986P)²+30.7971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.1943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                30669
_reflns_number_total             39759
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by 179.9928° 
around [-0.71 0.71 -0.00] (reciprocal) or [-0.76 0.65 -0.01] (direct)
;
_cod_data_source_file            d5sc07723k2.cif
_cod_data_source_block           bm120_ap_abs_gaus_twin1_hklf5
_cod_database_code               1576220
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C81.2H52.3Ag2Al2Cl2.3F72Fe2Mo4O16P14
_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   0.964
_shelx_estimated_absorpt_t_min   0.780
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5314(8)
 0.4686(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 Cl3-C82 = Cl4-C82
 1.77 with sigma of 0.02
 Cl3-Cl4
 2.9 with sigma of 0.04
 F9B-C52B \\sim F8B-C52B \\sim F7B-C52B \\sim F1B-C50B \\sim F2B-C50B \\sim
F3B-C50B \\sim F4B-C51B ~
 F5B-C51B \\sim F6B-C51B
 with sigma of 0.02
 F8B-F9B \\sim F9B-F7B \\sim F7B-F8B
 with sigma of 0.02
 C50B-C49 \\sim C50A-C49 \\sim C51B-C49 \\sim C51A-C49 \\sim C52B-C49 \\sim
C52A-C49
 with sigma of 0.02
 F5A-C51A \\sim F6A-C51A \\sim F4A-C51A \\sim F8A-C52A \\sim F9A-C52A \\sim
F7A-C52A \\sim F1A-C50A ~
 F2A-C50A \\sim F3A-C50A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
F5A \\sim F4A \\sim F6A \\sim C51A: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.7A
C52B \\sim F8B \\sim F9B \\sim F7B: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.7A
C52A \\sim F8A \\sim F7A \\sim F9A: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.7A
F2B \\sim C50B \\sim F1B \\sim F3B: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.7A
F2A \\sim F1A \\sim C50A \\sim F3A: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.7A
C49 \\sim C51B \\sim C51A \\sim C52A \\sim C52B \\sim C50A \\sim C50B: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 1.7A
F5B \\sim C51B \\sim F6B \\sim F4B: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.7A
Uanis(Cl4) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(Cl3) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: F8A(0.56) F5A(0.56) F3A(0.56) F2A(0.56) F7A(0.56) F1A(0.56)
 F9A(0.56) F6A(0.56) F4A(0.56) C52A(0.56) C51A(0.56) C50A(0.56) Cl3(0.16)
 Cl4(0.16) C82(0.16) H82A(0.16) H82B(0.16) C52B(0.44) F8B(0.44) F9B(0.44)
 F7B(0.44) C51B(0.44) F6B(0.44) F5B(0.44) F4B(0.44) F1B(0.44) F3B(0.44)
 C50B(0.44) F2B(0.44)
6.a Secondary CH2 refined with riding coordinates:
 C81(H81A,H81B), C82(H82A,H82B)
6.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C32(H32), C47(H47), C23(H23), C27(H27), C46(H46), C40(H40),
 C31(H31), C37(H37), C38(H38), C41(H41), C45(H45), C26(H26), C39(H39), C34(H34),
  C48(H48), C30(H30), C24(H24), C44(H44), C25(H25)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C6(H6A,H6B,H6C), C20(H20A,H20B,H20C),
 C18(H18A,H18B,H18C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C),
  C19(H19A,H19B,H19C), C7(H7A,H7B,H7C)
;
_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 1.393
_oxdiff_exptl_absorpt_empirical_full_min 0.683
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
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 1.47114(3) 0.99847(4) 0.88845(3) 0.02874(12) Uani 1 1 d . . . . .
Ag2 Ag 1.48956(4) 1.02545(4) 0.61241(3) 0.02924(12) Uani 1 1 d . . . . .
Mo3 Mo 1.28324(4) 1.01085(4) 0.42412(3) 0.02695(13) Uani 1 1 d . . . . .
Mo4 Mo 1.43519(4) 1.17430(4) 0.47708(3) 0.02844(13) Uani 1 1 d . . . . .
Mo2 Mo 1.40239(4) 1.16316(4) 1.04646(3) 0.02431(12) Uani 1 1 d . . . . .
Mo1 Mo 1.27842(4) 0.98615(4) 0.99365(3) 0.02521(12) Uani 1 1 d . . . . .
Fe1 Fe 1.61778(6) 1.21918(6) 0.83614(5) 0.02215(19) Uani 1 1 d . . . . .
Fe2 Fe 1.27911(6) 0.83052(6) 0.65659(5) 0.0261(2) Uani 1 1 d . . . . .
P1 P 1.60670(13) 1.14907(12) 0.91320(10) 0.0343(4) Uani 1 1 d . . . . .
P3 P 1.53327(12) 1.10058(11) 0.73886(10) 0.0279(4) Uani 1 1 d . . . . .
P12 P 1.42754(11) 1.04787(11) 1.06245(9) 0.0257(3) Uani 1 1 d . . . . .
P11 P 1.40376(11) 1.05242(11) 0.96216(9) 0.0250(3) Uani 1 1 d . . . . .
P13 P 1.41449(12) 1.06188(12) 0.52234(9) 0.0266(4) Uani 1 1 d . . . . .
P14 P 1.42932(12) 1.04384(12) 0.42549(10) 0.0272(4) Uani 1 1 d . . . . .
P8 P 1.38446(12) 0.92544(12) 0.76195(10) 0.0298(4) Uani 1 1 d . . . . .
P2 P 1.61910(13) 1.09446(12) 0.81930(11) 0.0326(4) Uani 1 1 d . . . . .
P4 P 1.47017(12) 1.16022(12) 0.77870(11) 0.0311(4) Uani 1 1 d . . . . .
P6 P 1.36620(14) 0.87009(14) 0.59297(11) 0.0417(5) Uani 1 1 d . . . . .
P9 P 1.30215(13) 0.96333(12) 0.71231(11) 0.0343(4) Uani 1 1 d . . . . .
Al1 Al 1.18423(13) 1.31688(13) 0.73583(11) 0.0250(4) Uani 1 1 d . . . . .
P5 P 1.51653(13) 1.19054(13) 0.88762(11) 0.0364(4) Uani 1 1 d . . . . .
P7 P 1.42375(13) 0.86693(14) 0.69059(12) 0.0377(5) Uani 1 1 d . . . . .
P10 P 1.29189(15) 0.92928(14) 0.60687(12) 0.0406(5) Uani 1 1 d . . . . .
Al2 Al 0.80825(14) 0.63043(13) 0.75996(12) 0.0294(4) Uani 1 1 d . . . . .
Cl1 Cl 1.0398(2) 1.08532(18) 0.96067(18) 0.0676(7) Uani 1 1 d . . . . .
Cl2 Cl 0.91592(19) 1.09572(19) 0.8547(2) 0.0735(9) Uani 1 1 d . . . . .
F29 F 1.1498(4) 1.1437(3) 0.5883(3) 0.0449(12) Uani 1 1 d . . . . .
O9 O 1.1786(4) 1.3185(4) 0.6538(3) 0.0398(13) Uani 1 1 d . . . . .
F33 F 1.1437(4) 1.1285(4) 0.8066(3) 0.0497(13) Uani 1 1 d . . . . .
F34 F 1.2529(4) 1.1041(4) 0.6765(3) 0.0568(15) Uani 1 1 d . . . . .
F20 F 0.9889(4) 1.2474(3) 0.6495(3) 0.0516(13) Uani 1 1 d . . . . .
F31 F 1.1289(4) 1.0269(4) 0.7246(3) 0.0586(15) Uani 1 1 d . . . . .
F35 F 1.2837(4) 1.1729(5) 0.7821(3) 0.0631(18) Uani 1 1 d . . . . .
O12 O 1.1523(4) 1.2180(4) 0.7310(3) 0.0382(13) Uani 1 1 d . . . . .
F28 F 1.0827(4) 1.0321(3) 0.5962(3) 0.0599(15) Uani 1 1 d . . . . .
O7 O 1.6227(4) 1.2379(4) 0.5707(3) 0.0444(14) Uani 1 1 d . . . . .
F27 F 0.9900(4) 1.1977(3) 0.7583(3) 0.0542(14) Uani 1 1 d . . . . .
F30 F 1.0364(3) 1.1200(4) 0.6073(3) 0.0533(14) Uani 1 1 d . . . . .
O10 O 1.2840(3) 1.3829(4) 0.7944(3) 0.0394(13) Uani 1 1 d . . . . .
F36 F 1.2904(3) 1.2304(4) 0.7062(3) 0.0528(14) Uani 1 1 d . . . . .
O1 O 1.2919(5) 0.8344(4) 0.9158(3) 0.0506(16) Uani 1 1 d . . . . .
O5 O 1.2704(4) 0.8406(4) 0.4091(3) 0.0423(14) Uani 1 1 d . . . . .
O2 O 1.2049(4) 0.9976(4) 0.8492(3) 0.0450(15) Uani 1 1 d . . . . .
F32 F 1.0311(4) 1.0621(4) 0.7137(3) 0.0578(15) Uani 1 1 d . . . . .
F11 F 1.4376(4) 1.4159(5) 0.8111(3) 0.0668(18) Uani 1 1 d . . . . .
F67 F 1.0007(5) 0.7056(5) 1.0007(4) 0.081(2) Uani 1 1 d . . . . .
F64 F 0.8474(5) 0.6876(5) 1.0016(3) 0.076(2) Uani 1 1 d . . . . .
O11 O 1.1194(4) 1.3482(4) 0.7668(3) 0.0432(14) Uani 1 1 d . . . . .
F21 F 0.9885(4) 1.3600(4) 0.6685(3) 0.0656(17) Uani 1 1 d . . . . .
O15 O 0.8155(5) 0.5696(4) 0.6913(3) 0.0498(16) Uani 1 1 d . . . . .
F57 F 0.7898(6) 0.5290(5) 0.5583(4) 0.089(3) Uani 1 1 d . . . . .
O6 O 1.2730(4) 0.9880(5) 0.2699(3) 0.0521(17) Uani 1 1 d . . . . .
F19 F 0.9003(4) 1.2666(5) 0.6892(4) 0.074(2) Uani 1 1 d . . . . .
F17 F 1.2923(5) 1.5234(5) 0.8495(5) 0.089(2) Uani 1 1 d . . . . .
F8A F 1.0959(9) 1.2389(9) 0.5204(11) 0.044(3) Uani 0.56 1 d D U P A 1
F24 F 1.0867(5) 1.4333(4) 0.8791(3) 0.0723(19) Uani 1 1 d . . . . .
O4 O 1.4114(5) 1.1723(4) 1.1981(3) 0.0564(18) Uani 1 1 d . . . . .
F69 F 1.0079(4) 0.6880(5) 0.9005(4) 0.082(2) Uani 1 1 d . . . . .
F60 F 0.8479(5) 0.3996(4) 0.6505(4) 0.0731(19) Uani 1 1 d . . . . .
O14 O 0.7067(3) 0.6162(4) 0.7411(3) 0.0415(14) Uani 1 1 d . . . . .
O16 O 0.8446(4) 0.6068(4) 0.8312(3) 0.0450(14) Uani 1 1 d . . . . .
F23 F 1.0881(5) 1.4733(4) 0.7947(4) 0.0718(19) Uani 1 1 d . . . . .
F42 F 0.9329(5) 0.7708(5) 0.6733(4) 0.076(2) Uani 1 1 d . . . . .
O8 O 1.3941(4) 1.2258(4) 0.6114(3) 0.0481(15) Uani 1 1 d . . . . .
F22 F 0.9704(4) 1.4070(4) 0.8028(4) 0.0729(19) Uani 1 1 d . . . . .
O3 O 1.5990(4) 1.2540(4) 1.0977(4) 0.0498(16) Uani 1 1 d . . . . .
F59 F 0.7788(5) 0.4329(4) 0.7075(4) 0.078(2) Uani 1 1 d . . . . .
F14 F 1.2581(5) 1.3219(4) 0.8919(3) 0.0694(18) Uani 1 1 d . . . . .
F62 F 0.9451(5) 0.5347(5) 0.7730(4) 0.0724(19) Uani 1 1 d . . . . .
F26 F 1.0762(4) 1.2860(4) 0.8583(3) 0.0629(16) Uani 1 1 d . . . . .
F12 F 1.4009(5) 1.3413(6) 0.8753(4) 0.084(2) Uani 1 1 d . . . . .
F25 F 0.9507(5) 1.2697(5) 0.8220(4) 0.076(2) Uani 1 1 d . . . . .
F38 F 0.8157(5) 0.8219(5) 0.8434(4) 0.0717(19) Uani 1 1 d . . . . .
O13 O 0.8721(4) 0.7309(3) 0.7809(3) 0.0451(15) Uani 1 1 d . . . . .
F58 F 0.7382(5) 0.4057(4) 0.5975(5) 0.089(3) Uani 1 1 d . . . . .
F44 F 1.0273(4) 0.8338(5) 0.8097(5) 0.081(2) Uani 1 1 d . . . . .
F16 F 1.3997(6) 1.5610(5) 0.9430(4) 0.101(3) Uani 1 1 d . . . . .
F68 F 0.9583(4) 0.7655(4) 0.9395(4) 0.076(2) Uani 1 1 d . . . . .
F61 F 0.9948(5) 0.5432(5) 0.6924(4) 0.084(2) Uani 1 1 d . . . . .
F43 F 0.9976(5) 0.9226(4) 0.7847(5) 0.086(2) Uani 1 1 d . . . . .
F5A F 1.1828(15) 1.4612(16) 0.6820(11) 0.088(6) Uani 0.56 1 d D U P B 1
F63 F 0.9814(5) 0.6424(4) 0.7500(4) 0.0719(19) Uani 1 1 d . . . . .
F40 F 0.8551(5) 0.8303(4) 0.6630(4) 0.075(2) Uani 1 1 d . . . . .
F66 F 0.7934(5) 0.6967(5) 0.9046(4) 0.079(2) Uani 1 1 d . . . . .
F15 F 1.2501(4) 1.4342(5) 0.9256(4) 0.076(2) Uani 1 1 d . . . . .
F56 F 0.9210(6) 0.6106(5) 0.6114(5) 0.091(3) Uani 1 1 d . . . . .
C61 C 1.1552(4) 1.1495(5) 0.7024(4) 0.0281(14) Uani 1 1 d . . . . .
C28 C 1.5275(5) 1.2191(5) 1.0797(4) 0.0346(16) Uani 1 1 d . . . . .
F51 F 0.6535(5) 0.4835(4) 0.7656(5) 0.083(2) Uani 1 1 d . . . . .
F71 F 0.9412(6) 0.5431(5) 0.9068(5) 0.095(3) Uani 1 1 d . . . . .
F45 F 0.9821(5) 0.8940(4) 0.8754(4) 0.083(2) Uani 1 1 d . . . . .
F50 F 0.5952(5) 0.5508(5) 0.8116(4) 0.078(2) Uani 1 1 d . . . . .
F48 F 0.6099(4) 0.6745(4) 0.7771(4) 0.0718(19) Uani 1 1 d . . . . .
C42 C 1.5542(5) 1.2134(5) 0.5380(4) 0.0317(15) Uani 1 1 d . . . . .
C29 C 1.4094(6) 1.1685(5) 1.1437(4) 0.0400(18) Uani 1 1 d . . . . .
F41 F 0.8007(5) 0.7061(4) 0.6475(3) 0.0718(19) Uani 1 1 d . . . . .
F46 F 0.4967(4) 0.5745(5) 0.7038(5) 0.089(3) Uani 1 1 d . . . . .
F13 F 1.3614(5) 1.4231(6) 0.9759(3) 0.095(3) Uani 1 1 d . . . . .
F39 F 0.7446(4) 0.7810(5) 0.7353(4) 0.0707(19) Uani 1 1 d . . . . .
F3A F 1.3262(13) 1.4753(15) 0.6894(15) 0.086(6) Uani 0.56 1 d D U P C 1
F49 F 0.5257(5) 0.4475(5) 0.7139(5) 0.090(3) Uani 1 1 d . . . . .
C22 C 1.2337(5) 0.9939(5) 0.9010(4) 0.0343(16) Uani 1 1 d . . . . .
F72 F 0.8070(6) 0.4844(4) 0.8726(5) 0.099(3) Uani 1 1 d . . . . .
C15 C 1.1479(5) 0.7689(5) 0.6196(4) 0.0376(18) Uani 1 1 d . . . . .
F54 F 0.6406(5) 0.5619(5) 0.6032(3) 0.083(2) Uani 1 1 d . . . . .
C2 C 1.7097(5) 1.3345(4) 0.9091(4) 0.0320(15) Uani 1 1 d . . . . .
C33 C 1.4181(5) 1.2646(5) 1.0038(5) 0.0348(17) Uani 1 1 d . . . . .
H33 H 1.468032 1.291244 0.995789 0.042 Uiso 1 1 calc R U . . .
F55 F 0.8783(7) 0.4817(5) 0.5630(4) 0.095(3) Uani 1 1 d . . . . .
F2A F 1.3288(16) 1.3550(13) 0.6475(12) 0.085(5) Uani 0.56 1 d D U P C 1
F65 F 0.7440(5) 0.5839(6) 0.9196(5) 0.117(4) Uani 1 1 d . . . . .
C32 C 1.3432(5) 1.1950(5) 0.9532(4) 0.0355(17) Uani 1 1 d . . . . .
H32 H 1.334410 1.167728 0.906202 0.043 Uiso 1 1 calc R U . . .
C47 C 1.4966(6) 1.2541(5) 0.4210(5) 0.0401(18) Uani 1 1 d . . . . .
H47 H 1.552090 1.266055 0.423553 0.048 Uiso 1 1 calc R U . . .
C4 C 1.6500(4) 1.3069(5) 0.7921(4) 0.0308(15) Uani 1 1 d . . . . .
C23 C 1.2102(5) 0.9034(6) 1.0459(5) 0.043(2) Uani 1 1 d . . . . .
H23 H 1.221480 0.860341 1.049820 0.051 Uiso 1 1 calc R U . . .
C21 C 1.2879(5) 0.8890(5) 0.9431(4) 0.0373(18) Uani 1 1 d . . . . .
F37 F 0.8438(6) 0.9003(4) 0.7870(4) 0.083(2) Uani 1 1 d . . . . .
F47 F 0.5793(5) 0.6526(5) 0.6689(5) 0.093(3) Uani 1 1 d . . . . .
F18 F 1.4135(5) 1.5444(5) 0.8395(5) 0.107(3) Uani 1 1 d . . . . .
C12 C 1.2328(6) 0.7277(5) 0.6814(5) 0.044(2) Uani 1 1 d . . . . .
C36 C 1.2793(5) 0.9956(5) 0.3272(4) 0.0387(18) Uani 1 1 d . . . . .
C35 C 1.2781(5) 0.9036(5) 0.4127(4) 0.0333(16) Uani 1 1 d . . . . .
C49 C 1.2029(6) 1.3594(5) 0.6139(4) 0.0462(17) Uani 1 1 d D U . . .
C27 C 1.2518(5) 0.9830(5) 1.0965(4) 0.0357(17) Uani 1 1 d . . . . .
H27 H 1.295766 1.002834 1.140167 0.043 Uiso 1 1 calc R U . . .
C1 C 1.7477(4) 1.2959(4) 0.8733(4) 0.0311(15) Uani 1 1 d . . . . .
C46 C 1.4237(6) 1.1894(6) 0.3690(5) 0.0396(18) Uani 1 1 d . . . . .
H46 H 1.421173 1.150287 0.330362 0.047 Uiso 1 1 calc R U . . .
F7A F 1.1730(10) 1.3345(10) 0.4923(8) 0.061(3) Uani 0.56 1 d D U P A 1
C43 C 1.4099(5) 1.2059(5) 0.5628(5) 0.0388(18) Uani 1 1 d . . . . .
F53 F 0.6184(6) 0.4537(5) 0.6328(5) 0.113(4) Uani 1 1 d . . . . .
C13 C 1.2310(5) 0.7045(5) 0.6111(4) 0.0389(18) Uani 1 1 d . . . . .
F10 F 1.4838(4) 1.4774(7) 0.9218(5) 0.123(4) Uani 1 1 d . . . . .
C11 C 1.1819(5) 0.7669(5) 0.6859(4) 0.0399(19) Uani 1 1 d . . . . .
C8 C 1.5960(6) 1.3802(5) 0.8730(5) 0.044(2) Uani 1 1 d . . . . .
H8A H 1.543492 1.355280 0.832766 0.066 Uiso 1 1 calc R U . . .
H8B H 1.626340 1.437622 0.881696 0.066 Uiso 1 1 calc R U . . .
H8C H 1.583623 1.373431 0.914139 0.066 Uiso 1 1 calc R U . . .
C3 C 1.6486(5) 1.3410(4) 0.8582(4) 0.0338(16) Uani 1 1 d . . . . .
C40 C 1.1708(5) 0.9581(5) 0.4593(5) 0.0379(18) Uani 1 1 d . . . . .
H40 H 1.161229 0.914642 0.475170 0.045 Uiso 1 1 calc R U . . .
F70 F 0.8803(7) 0.5576(6) 0.9821(4) 0.109(3) Uani 1 1 d . . . . .
C31 C 1.2845(5) 1.1746(5) 0.9876(4) 0.0339(16) Uani 1 1 d . . . . .
H31 H 1.229159 1.131323 0.967385 0.041 Uiso 1 1 calc R U . . .
F1A F 1.3228(12) 1.4326(10) 0.5892(8) 0.088(5) Uani 0.56 1 d D U P C 1
C5 C 1.7111(5) 1.2787(5) 0.8009(4) 0.0353(17) Uani 1 1 d . . . . .
F9A F 1.2167(9) 1.2626(8) 0.5310(6) 0.057(3) Uani 0.56 1 d D U P A 1
C14 C 1.1784(5) 0.7315(5) 0.5730(4) 0.0351(16) Uani 1 1 d . . . . .
C37 C 1.1667(5) 1.0306(6) 0.3898(5) 0.0395(19) Uani 1 1 d . . . . .
H37 H 1.154285 1.044280 0.349914 0.047 Uiso 1 1 calc R U . . .
C38 C 1.2146(5) 1.0851(6) 0.4583(5) 0.042(2) Uani 1 1 d . . . . .
H38 H 1.239720 1.142083 0.472882 0.051 Uiso 1 1 calc R U . . .
C10 C 1.7347(6) 1.2412(6) 0.7427(6) 0.048(2) Uani 1 1 d . . . . .
H10A H 1.755147 1.204605 0.755168 0.073 Uiso 1 1 calc R U . . .
H10B H 1.778773 1.283620 0.736099 0.073 Uiso 1 1 calc R U . . .
H10C H 1.685361 1.211045 0.699388 0.073 Uiso 1 1 calc R U . . .
C41 C 1.1397(5) 0.9517(5) 0.3897(4) 0.0363(17) Uani 1 1 d . . . . .
H41 H 1.106709 0.903281 0.349957 0.044 Uiso 1 1 calc R U . . .
C45 C 1.3546(6) 1.1923(6) 0.3842(5) 0.043(2) Uani 1 1 d . . . . .
H45 H 1.297240 1.155970 0.357066 0.051 Uiso 1 1 calc R U . . .
C26 C 1.2154(6) 1.0271(6) 1.0695(5) 0.043(2) Uani 1 1 d . . . . .
H26 H 1.230698 1.082033 1.092524 0.051 Uiso 1 1 calc R U . . .
F52 F 0.5179(5) 0.4861(6) 0.5972(4) 0.113(4) Uani 1 1 d . . . . .
C39 C 1.2192(6) 1.0414(6) 0.5015(5) 0.045(2) Uani 1 1 d . . . . .
H39 H 1.249305 1.063389 0.550381 0.053 Uiso 1 1 calc R U . . .
C6 C 1.8200(5) 1.2821(6) 0.9068(5) 0.046(2) Uani 1 1 d . . . . .
H6A H 1.820836 1.280493 0.952768 0.069 Uiso 1 1 calc R U . . .
H6B H 1.872825 1.325925 0.912042 0.069 Uiso 1 1 calc R U . . .
H6C H 1.813302 1.230822 0.877283 0.069 Uiso 1 1 calc R U . . .
C34 C 1.4059(6) 1.2867(5) 1.0660(4) 0.0370(17) Uani 1 1 d . . . . .
H34 H 1.445169 1.331309 1.107449 0.044 Uiso 1 1 calc R U . . .
C65 C 0.8828(5) 0.7955(4) 0.7634(5) 0.0354(17) Uani 1 1 d . . . . .
C20 C 1.0874(6) 0.7993(7) 0.6008(6) 0.057(3) Uani 1 1 d . . . . .
H20A H 1.097027 0.843194 0.641565 0.086 Uiso 1 1 calc R U . . .
H20B H 1.030263 0.755749 0.584950 0.086 Uiso 1 1 calc R U . . .
H20C H 1.094622 0.819260 0.563201 0.086 Uiso 1 1 calc R U . . .
C63 C 1.1139(6) 1.0906(6) 0.7380(5) 0.044(2) Uani 1 1 d . . . . .
C48 C 1.4752(7) 1.2985(6) 0.4684(5) 0.048(2) Uani 1 1 d . . . . .
H48 H 1.512895 1.346205 0.507897 0.057 Uiso 1 1 calc R U . . .
C64 C 1.2452(6) 1.1634(7) 0.7154(5) 0.048(2) Uani 1 1 d . . . . .
F6A F 1.0774(11) 1.3725(11) 0.5777(10) 0.075(4) Uani 0.56 1 d D U P B 1
C30 C 1.3238(5) 1.2305(5) 1.0565(5) 0.0376(18) Uani 1 1 d . . . . .
H30 H 1.299467 1.230806 1.091238 0.045 Uiso 1 1 calc R U . . .
C57 C 1.0442(5) 1.3344(5) 0.7678(4) 0.0352(16) Uani 1 1 d . . . . .
C53 C 1.3380(5) 1.4262(6) 0.8603(5) 0.045(2) Uani 1 1 d . . . . .
C24 C 1.1491(5) 0.8998(6) 0.9887(5) 0.046(2) Uani 1 1 d . . . . .
H24 H 1.111917 0.853807 0.947549 0.055 Uiso 1 1 calc R U . . .
C44 C 1.3854(7) 1.2586(6) 0.4465(5) 0.047(2) Uani 1 1 d . . . . .
H44 H 1.352819 1.274091 0.469613 0.057 Uiso 1 1 calc R U . . .
C69 C 0.6243(5) 0.5676(5) 0.7089(5) 0.045(2) Uani 1 1 d . . . . .
C62 C 1.1050(6) 1.1113(5) 0.6224(4) 0.0375(17) Uani 1 1 d . . . . .
C18 C 1.2737(7) 0.6607(6) 0.5817(6) 0.055(3) Uani 1 1 d . . . . .
H18A H 1.234221 0.603263 0.558382 0.083 Uiso 1 1 calc R U . . .
H18B H 1.321662 0.668431 0.619434 0.083 Uiso 1 1 calc R U . . .
H18C H 1.293202 0.681765 0.547920 0.083 Uiso 1 1 calc R U . . .
C9 C 1.5985(6) 1.3009(6) 0.7225(5) 0.044(2) Uani 1 1 d . . . . .
H9A H 1.580772 1.248495 0.687158 0.066 Uiso 1 1 calc R U . . .
H9B H 1.632346 1.343806 0.709251 0.066 Uiso 1 1 calc R U . . .
H9C H 1.549062 1.306359 0.725853 0.066 Uiso 1 1 calc R U . . .
C17 C 1.2772(8) 0.7096(7) 0.7388(6) 0.067(3) Uani 1 1 d . . . . .
H17A H 1.327234 0.708325 0.732088 0.100 Uiso 1 1 calc R U . . .
H17B H 1.239773 0.657300 0.738170 0.100 Uiso 1 1 calc R U . . .
H17C H 1.293760 0.751476 0.783751 0.100 Uiso 1 1 calc R U . . .
F4A F 1.1839(10) 1.4642(8) 0.5800(8) 0.071(3) Uani 0.56 1 d D U P B 1
C25 C 1.1535(5) 0.9774(6) 1.0040(5) 0.047(2) Uani 1 1 d . . . . .
H25 H 1.120024 0.992554 0.974694 0.056 Uiso 1 1 calc R U . . .
C58 C 0.9788(6) 1.3035(6) 0.6922(5) 0.045(2) Uani 1 1 d . . . . .
C79 C 0.9617(6) 0.6944(7) 0.9369(6) 0.054(2) Uani 1 1 d . . . . .
C16 C 1.1642(7) 0.7981(7) 0.7503(5) 0.064(3) Uani 1 1 d . . . . .
H16A H 1.212647 0.815356 0.792195 0.096 Uiso 1 1 calc R U . . .
H16B H 1.114823 0.755208 0.751068 0.096 Uiso 1 1 calc R U . . .
H16C H 1.153631 0.843798 0.749190 0.096 Uiso 1 1 calc R U . . .
C77 C 0.8700(5) 0.6255(5) 0.9003(4) 0.0398(18) Uani 1 1 d . . . . .
C19 C 1.1544(7) 0.7156(6) 0.4969(4) 0.050(2) Uani 1 1 d . . . . .
H19A H 1.199359 0.712232 0.481812 0.075 Uiso 1 1 calc R U . . .
H19B H 1.145234 0.759478 0.487582 0.075 Uiso 1 1 calc R U . . .
H19C H 1.102693 0.664750 0.471120 0.075 Uiso 1 1 calc R U . . .
C7 C 1.7312(6) 1.3662(5) 0.9864(5) 0.048(2) Uani 1 1 d . . . . .
H7A H 1.679561 1.353711 0.996275 0.073 Uiso 1 1 calc R U . . .
H7B H 1.766564 1.424608 1.005301 0.073 Uiso 1 1 calc R U . . .
H7C H 1.761408 1.340999 1.008249 0.073 Uiso 1 1 calc R U . . .
C60 C 1.0149(6) 1.2718(6) 0.8025(5) 0.049(2) Uani 1 1 d . . . . .
C73 C 0.8570(7) 0.5300(5) 0.6684(5) 0.044(2) Uani 1 1 d . . . . .
C56 C 1.3606(8) 1.5166(8) 0.8769(8) 0.081(4) Uani 1 1 d . . . . .
C75 C 0.8065(8) 0.4409(6) 0.6574(6) 0.059(3) Uani 1 1 d . . . . .
C71 C 0.5952(7) 0.5091(8) 0.7522(7) 0.063(3) Uani 1 1 d . . . . .
C68 C 0.9750(7) 0.8620(6) 0.8087(7) 0.060(3) Uani 1 1 d . . . . .
C78 C 0.8136(7) 0.6489(8) 0.9325(6) 0.061(3) Uani 1 1 d . . . . .
C59 C 1.0476(7) 1.4147(7) 0.8112(6) 0.054(2) Uani 1 1 d . . . . .
C54 C 1.4165(7) 1.4158(11) 0.8681(6) 0.087(5) Uani 1 1 d . . . . .
C80 C 0.8772(9) 0.5522(8) 0.9161(7) 0.072(3) Uani 1 1 d . . . . .
C66 C 0.8223(7) 0.8276(6) 0.7837(6) 0.055(2) Uani 1 1 d . . . . .
C76 C 0.9469(7) 0.5635(7) 0.7212(6) 0.056(3) Uani 1 1 d . . . . .
C81 C 1.0200(8) 1.1158(9) 0.8905(7) 0.075(4) Uani 1 1 d . . . . .
H81A H 1.034752 1.088153 0.853759 0.090 Uiso 1 1 calc R U . . .
H81B H 1.056615 1.174304 0.906053 0.090 Uiso 1 1 calc R U . . .
C67 C 0.8692(8) 0.7778(6) 0.6853(6) 0.056(3) Uani 1 1 d . . . . .
C74 C 0.8615(9) 0.5385(7) 0.5983(7) 0.066(3) Uani 1 1 d . . . . .
C55 C 1.2999(7) 1.4011(9) 0.9150(6) 0.071(4) Uani 1 1 d . . . . .
C70 C 0.5784(7) 0.6194(7) 0.7162(6) 0.058(3) Uani 1 1 d . . . . .
C52A C 1.1685(9) 1.2975(8) 0.5361(7) 0.051(3) Uani 0.56 1 d D U P A 1
C72 C 0.5998(8) 0.5216(10) 0.6323(8) 0.087(5) Uani 1 1 d . . . . .
C51A C 1.1579(11) 1.4156(10) 0.6137(9) 0.066(3) Uani 0.56 1 d D U P B 1
C50A C 1.3000(10) 1.4075(11) 0.6375(9) 0.069(4) Uani 0.56 1 d D U P C 1
Cl3 Cl 1.0652(14) 0.5191(15) 0.5750(12) 0.065(5) Uani 0.16 1 d D U P D -1
Cl4 Cl 0.9396(14) 0.4537(14) 0.4363(12) 0.070(6) Uani 0.16 1 d D U P D -1
C82 C 1.011(3) 0.5420(18) 0.5088(17) 0.042(12) Uani 0.16 1 d D U P D -1
H82A H 0.981120 0.569476 0.527184 0.051 Uiso 0.16 1 calc R U P D -1
H82B H 1.052201 0.578904 0.494331 0.051 Uiso 0.16 1 calc R U P D -1
C52B C 1.1265(12) 1.3215(12) 0.5447(9) 0.072(4) Uani 0.44 1 d D U P A 2
F8B F 1.0757(14) 1.3528(13) 0.5537(10) 0.084(6) Uani 0.44 1 d D U P A 2
F9B F 1.0795(17) 1.2444(14) 0.5245(16) 0.091(8) Uani 0.44 1 d D U P A 2
F7B F 1.1414(14) 1.3349(16) 0.4909(11) 0.094(7) Uani 0.44 1 d D U P A 2
C51B C 1.2272(13) 1.4522(10) 0.6506(10) 0.070(4) Uani 0.44 1 d D U P A 2
F6B F 1.1607(14) 1.4485(15) 0.6696(12) 0.059(5) Uani 0.44 1 d D U P A 2
F5B F 1.3064(15) 1.4865(17) 0.6948(17) 0.073(6) Uani 0.44 1 d D U P A 2
F4B F 1.2336(14) 1.4884(11) 0.6043(10) 0.080(5) Uani 0.44 1 d D U P A 2
F1B F 1.3105(19) 1.3999(14) 0.5703(13) 0.094(6) Uani 0.44 1 d D U P A 2
F3B F 1.3398(16) 1.3740(17) 0.6642(11) 0.070(6) Uani 0.44 1 d D U P A 2
C50B C 1.2809(12) 1.3503(12) 0.6021(11) 0.076(4) Uani 0.44 1 d D U P A 2
F2B F 1.2576(13) 1.2764(12) 0.5613(11) 0.082(5) Uani 0.44 1 d D 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 17 -1 0.0139
-10 -17 1 0.0139
6 17 -26 0.0876
-22 22 -1 0.0086
-15 -4 27 0.0814
-25 8 -1 0.0075
-12 -15 -1 0.0097
0 -14 -16 0.0487
18 -25 -3 0.0134
24 -19 -3 0.0122
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
P12 Ag1 P1 90.28(7) 2_877 . ?
P12 Ag1 P11 120.26(6) 2_877 . ?
P11 Ag1 P1 97.21(7) . . ?
P8 Ag1 P1 111.28(6) . . ?
P8 Ag1 P12 116.04(7) . 2_877 ?
P8 Ag1 P11 115.69(7) . . ?
P3 Ag2 P13 121.28(7) . . ?
P3 Ag2 P14 118.36(7) . 2_876 ?
P3 Ag2 P6 102.39(6) . . ?
P13 Ag2 P14 115.35(6) . 2_876 ?
P13 Ag2 P6 103.00(7) . . ?
P14 Ag2 P6 86.24(7) 2_876 . ?
P13 Mo3 Mo4 53.35(5) . . ?
P13 Mo3 P14 49.89(6) . . ?
P14 Mo3 Mo4 51.22(5) . . ?
C36 Mo3 Mo4 90.1(3) . . ?
C36 Mo3 P13 122.2(3) . . ?
C36 Mo3 P14 72.5(2) . . ?
C36 Mo3 C35 90.6(3) . . ?
C36 Mo3 C40 127.2(3) . . ?
C36 Mo3 C37 85.2(3) . . ?
C36 Mo3 C38 112.2(3) . . ?
C36 Mo3 C41 92.7(3) . . ?
C36 Mo3 C39 143.4(3) . . ?
C35 Mo3 Mo4 129.3(2) . . ?
C35 Mo3 P13 84.6(2) . . ?
C35 Mo3 P14 81.0(2) . . ?
C35 Mo3 C40 81.8(3) . . ?
C35 Mo3 C37 124.1(3) . . ?
C35 Mo3 C38 140.2(3) . . ?
C35 Mo3 C41 89.3(3) . . ?
C35 Mo3 C39 110.2(3) . . ?
C40 Mo3 Mo4 133.8(2) . . ?
C40 Mo3 P13 109.0(2) . . ?
C40 Mo3 P14 154.0(2) . . ?
C40 Mo3 C38 58.3(3) . . ?
C40 Mo3 C39 35.6(3) . . ?
C37 Mo3 Mo4 106.5(2) . . ?
C37 Mo3 P13 142.0(2) . . ?
C37 Mo3 P14 147.1(2) . . ?
C37 Mo3 C40 58.6(3) . . ?
C37 Mo3 C38 34.8(3) . . ?
C37 Mo3 C39 58.3(3) . . ?
C38 Mo3 Mo4 84.6(2) . . ?
C38 Mo3 P13 107.2(2) . . ?
C38 Mo3 P14 135.8(2) . . ?
C41 Mo3 Mo4 141.3(2) . . ?
C41 Mo3 P13 144.5(2) . . ?
C41 Mo3 P14 162.1(2) . . ?
C41 Mo3 C40 35.4(3) . . ?
C41 Mo3 C37 35.6(3) . . ?
C41 Mo3 C38 58.8(3) . . ?
C41 Mo3 C39 59.2(3) . . ?
C39 Mo3 Mo4 98.3(3) . . ?
C39 Mo3 P13 90.3(2) . . ?
C39 Mo3 P14 138.5(2) . . ?
C39 Mo3 C38 34.7(3) . . ?
P13 Mo4 Mo3 51.47(5) . . ?
P14 Mo4 Mo3 53.62(5) . . ?
P14 Mo4 P13 50.08(6) . . ?
C42 Mo4 Mo3 130.6(2) . . ?
C42 Mo4 P13 80.8(2) . . ?
C42 Mo4 P14 88.0(2) . . ?
C42 Mo4 C47 83.5(3) . . ?
C42 Mo4 C46 112.6(3) . . ?
C42 Mo4 C45 141.6(3) . . ?
C42 Mo4 C48 88.3(4) . . ?
C42 Mo4 C44 123.0(4) . . ?
C47 Mo4 Mo3 132.4(2) . . ?
C47 Mo4 P13 152.1(2) . . ?
C47 Mo4 P14 106.6(2) . . ?
C47 Mo4 C46 35.0(3) . . ?
C47 Mo4 C45 58.3(3) . . ?
C47 Mo4 C44 59.4(3) . . ?
C46 Mo4 Mo3 97.5(2) . . ?
C46 Mo4 P13 136.8(2) . . ?
C46 Mo4 P14 88.2(2) . . ?
C46 Mo4 C45 34.9(3) . . ?
C43 Mo4 Mo3 89.4(3) . . ?
C43 Mo4 P13 74.1(3) . . ?
C43 Mo4 P14 123.8(3) . . ?
C43 Mo4 C42 88.9(3) . . ?
C43 Mo4 C47 128.6(3) . . ?
C43 Mo4 C46 142.9(3) . . ?
C43 Mo4 C45 111.1(3) . . ?
C43 Mo4 C48 94.0(4) . . ?
C43 Mo4 C44 84.2(4) . . ?
C45 Mo4 Mo3 83.7(2) . . ?
C45 Mo4 P13 135.2(2) . . ?
C45 Mo4 P14 105.3(2) . . ?
C48 Mo4 Mo3 141.1(3) . . ?
C48 Mo4 P13 163.9(3) . . ?
C48 Mo4 P14 141.9(3) . . ?
C48 Mo4 C47 35.3(3) . . ?
C48 Mo4 C46 58.7(3) . . ?
C48 Mo4 C45 59.0(4) . . ?
C48 Mo4 C44 36.4(4) . . ?
C44 Mo4 Mo3 105.9(3) . . ?
C44 Mo4 P13 147.8(3) . . ?
C44 Mo4 P14 140.4(3) . . ?
C44 Mo4 C46 58.8(3) . . ?
C44 Mo4 C45 35.2(4) . . ?
P12 Mo2 Mo1 51.02(5) . . ?
P11 Mo2 Mo1 53.51(5) . . ?
P11 Mo2 P12 49.85(6) . . ?
C28 Mo2 Mo1 131.0(2) . . ?
C28 Mo2 P12 81.9(2) . . ?
C28 Mo2 P11 88.0(2) . . ?
C28 Mo2 C29 89.8(4) . . ?
C28 Mo2 C33 81.8(3) . . ?
C28 Mo2 C32 111.0(3) . . ?
C28 Mo2 C31 140.9(3) . . ?
C28 Mo2 C34 88.3(3) . . ?
C28 Mo2 C30 123.2(3) . . ?
C29 Mo2 Mo1 88.4(3) . . ?
C29 Mo2 P12 73.1(2) . . ?
C29 Mo2 P11 122.6(3) . . ?
C29 Mo2 C33 127.2(3) . . ?
C29 Mo2 C32 143.4(3) . . ?
C29 Mo2 C31 111.4(3) . . ?
C29 Mo2 C34 93.1(3) . . ?
C29 Mo2 C30 84.6(3) . . ?
C33 Mo2 Mo1 134.6(2) . . ?
C33 Mo2 P12 153.7(2) . . ?
C33 Mo2 P11 109.1(2) . . ?
C33 Mo2 C32 35.9(3) . . ?
C33 Mo2 C31 59.1(3) . . ?
C33 Mo2 C30 59.0(3) . . ?
C32 Mo2 Mo1 98.7(2) . . ?
C32 Mo2 P12 137.5(2) . . ?
C32 Mo2 P11 89.1(2) . . ?
C32 Mo2 C31 35.4(3) . . ?
C31 Mo2 Mo1 83.7(2) . . ?
C31 Mo2 P12 134.7(2) . . ?
C31 Mo2 P11 105.4(2) . . ?
C34 Mo2 Mo1 140.6(2) . . ?
C34 Mo2 P12 162.9(2) . . ?
C34 Mo2 P11 144.1(2) . . ?
C34 Mo2 C33 35.1(3) . . ?
C34 Mo2 C32 59.2(3) . . ?
C34 Mo2 C31 59.2(3) . . ?
C34 Mo2 C30 36.0(3) . . ?
C30 Mo2 Mo1 105.3(2) . . ?
C30 Mo2 P12 146.8(2) . . ?
C30 Mo2 P11 140.4(2) . . ?
C30 Mo2 C32 58.8(3) . . ?
C30 Mo2 C31 35.0(3) . . ?
P12 Mo1 Mo2 53.69(5) . . ?
P12 Mo1 P11 50.04(6) . . ?
P11 Mo1 Mo2 51.37(4) . . ?
C22 Mo1 Mo2 88.0(2) . . ?
C22 Mo1 P12 123.2(2) . . ?
C22 Mo1 P11 73.6(2) . . ?
C22 Mo1 C23 129.7(3) . . ?
C22 Mo1 C21 88.6(3) . . ?
C22 Mo1 C27 143.1(3) . . ?
C22 Mo1 C26 110.6(3) . . ?
C22 Mo1 C24 94.5(3) . . ?
C22 Mo1 C25 84.8(3) . . ?
C23 Mo1 Mo2 133.5(2) . . ?
C23 Mo1 P12 106.2(2) . . ?
C23 Mo1 P11 150.9(2) . . ?
C23 Mo1 C27 35.5(3) . . ?
C23 Mo1 C26 58.4(3) . . ?
C23 Mo1 C25 59.2(3) . . ?
C21 Mo1 Mo2 129.4(2) . . ?
C21 Mo1 P12 87.8(2) . . ?
C21 Mo1 P11 79.4(2) . . ?
C21 Mo1 C23 83.7(4) . . ?
C21 Mo1 C27 113.6(3) . . ?
C21 Mo1 C26 141.7(3) . . ?
C21 Mo1 C24 88.2(4) . . ?
C21 Mo1 C25 122.3(4) . . ?
C27 Mo1 Mo2 98.3(2) . . ?
C27 Mo1 P12 88.2(2) . . ?
C27 Mo1 P11 136.9(2) . . ?
C27 Mo1 C26 34.9(3) . . ?
C26 Mo1 Mo2 85.5(2) . . ?
C26 Mo1 P12 106.4(3) . . ?
C26 Mo1 P11 136.9(2) . . ?
C24 Mo1 Mo2 142.4(3) . . ?
C24 Mo1 P12 141.9(2) . . ?
C24 Mo1 P11 162.9(3) . . ?
C24 Mo1 C23 35.8(3) . . ?
C24 Mo1 C27 59.2(3) . . ?
C24 Mo1 C26 58.5(4) . . ?
C24 Mo1 C25 35.8(4) . . ?
C25 Mo1 Mo2 107.6(3) . . ?
C25 Mo1 P12 141.0(3) . . ?
C25 Mo1 P11 149.4(2) . . ?
C25 Mo1 C27 58.5(3) . . ?
C25 Mo1 C26 34.5(3) . . ?
P1 Fe1 P2 53.58(8) . . ?
P1 Fe1 P4 93.46(8) . . ?
P3 Fe1 P1 92.08(8) . . ?
P3 Fe1 P2 53.20(7) . . ?
P3 Fe1 P4 53.17(7) . . ?
P3 Fe1 P5 92.09(8) . . ?
P2 Fe1 P4 94.24(8) . . ?
P5 Fe1 P1 53.85(8) . . ?
P5 Fe1 P2 94.16(9) . . ?
P5 Fe1 P4 53.07(8) . . ?
C2 Fe1 P1 98.5(2) . . ?
C2 Fe1 P3 166.7(2) . . ?
C2 Fe1 P2 128.6(2) . . ?
C2 Fe1 P4 133.5(2) . . ?
C2 Fe1 P5 100.7(2) . . ?
C4 Fe1 P1 164.9(2) . . ?
C4 Fe1 P3 102.9(2) . . ?
C4 Fe1 P2 136.0(2) . . ?
C4 Fe1 P4 96.9(2) . . ?
C4 Fe1 P5 126.1(2) . . ?
C4 Fe1 C2 66.4(3) . . ?
C4 Fe1 C1 66.5(3) . . ?
C4 Fe1 C3 39.4(3) . . ?
C4 Fe1 C5 39.9(3) . . ?
C1 Fe1 P1 102.5(2) . . ?
C1 Fe1 P3 130.3(2) . . ?
C1 Fe1 P2 99.4(2) . . ?
C1 Fe1 P4 163.2(2) . . ?
C1 Fe1 P5 134.6(2) . . ?
C1 Fe1 C2 39.3(3) . . ?
C3 Fe1 P1 127.8(2) . . ?
C3 Fe1 P3 135.3(2) . . ?
C3 Fe1 P2 165.9(2) . . ?
C3 Fe1 P4 99.5(2) . . ?
C3 Fe1 P5 96.5(2) . . ?
C3 Fe1 C2 39.9(3) . . ?
C3 Fe1 C1 66.5(3) . . ?
C5 Fe1 P1 136.0(2) . . ?
C5 Fe1 P3 100.4(2) . . ?
C5 Fe1 P2 102.5(2) . . ?
C5 Fe1 P4 127.6(2) . . ?
C5 Fe1 P5 163.0(2) . . ?
C5 Fe1 C2 66.3(3) . . ?
C5 Fe1 C1 39.6(3) . . ?
C5 Fe1 C3 66.6(3) . . ?
P8 Fe2 P6 92.12(8) . . ?
P8 Fe2 P9 53.22(8) . . ?
P8 Fe2 P7 53.26(8) . . ?
P8 Fe2 P10 91.84(8) . . ?
P6 Fe2 P9 93.54(9) . . ?
P6 Fe2 P7 53.22(9) . . ?
P7 Fe2 P9 94.08(8) . . ?
P10 Fe2 P6 53.55(10) . . ?
P10 Fe2 P9 53.07(8) . . ?
P10 Fe2 P7 93.30(9) . . ?
C15 Fe2 P8 135.4(2) . . ?
C15 Fe2 P6 128.1(2) . . ?
C15 Fe2 P9 100.1(3) . . ?
C15 Fe2 P7 165.5(3) . . ?
C15 Fe2 P10 97.6(3) . . ?
C15 Fe2 C13 67.3(4) . . ?
C12 Fe2 P8 102.1(2) . . ?
C12 Fe2 P6 132.7(3) . . ?
C12 Fe2 P9 130.9(3) . . ?
C12 Fe2 P7 101.5(3) . . ?
C12 Fe2 P10 163.8(3) . . ?
C12 Fe2 C15 66.8(4) . . ?
C12 Fe2 C13 40.0(3) . . ?
C13 Fe2 P8 131.9(2) . . ?
C13 Fe2 P6 98.9(3) . . ?
C13 Fe2 P9 166.1(3) . . ?
C13 Fe2 P7 98.3(3) . . ?
C13 Fe2 P10 131.8(2) . . ?
C11 Fe2 P8 103.8(2) . . ?
C11 Fe2 P6 163.5(2) . . ?
C11 Fe2 P9 99.5(3) . . ?
C11 Fe2 P7 134.9(3) . . ?
C11 Fe2 P10 128.9(3) . . ?
C11 Fe2 C15 39.6(3) . . ?
C11 Fe2 C12 39.8(4) . . ?
C11 Fe2 C13 67.2(4) . . ?
C11 Fe2 C14 67.0(3) . . ?
C14 Fe2 P8 169.1(2) . . ?
C14 Fe2 P6 96.7(2) . . ?
C14 Fe2 P9 132.1(3) . . ?
C14 Fe2 P7 128.8(2) . . ?
C14 Fe2 P10 98.6(2) . . ?
C14 Fe2 C15 40.0(3) . . ?
C14 Fe2 C12 67.1(3) . . ?
C14 Fe2 C13 40.3(3) . . ?
Fe1 P1 Ag1 126.45(8) . . ?
P2 P1 Ag1 89.01(9) . . ?
P2 P1 Fe1 63.29(8) . . ?
P2 P1 P5 108.06(12) . . ?
P5 P1 Ag1 87.58(9) . . ?
P5 P1 Fe1 62.70(8) . . ?
Fe1 P3 Ag2 149.28(9) . . ?
P2 P3 Ag2 125.04(11) . . ?
P2 P3 Fe1 64.16(8) . . ?
P2 P3 P4 111.21(12) . . ?
P4 P3 Ag2 122.72(10) . . ?
P4 P3 Fe1 64.55(8) . . ?
Ag1 P12 Mo2 148.04(8) 2_877 . ?
Mo1 P12 Ag1 136.67(8) . 2_877 ?
Mo1 P12 Mo2 75.29(5) . . ?
P11 P12 Ag1 121.86(10) . 2_877 ?
P11 P12 Mo2 63.21(7) . . ?
P11 P12 Mo1 67.09(7) . . ?
Ag1 P11 Mo1 133.02(8) . . ?
Mo2 P11 Ag1 151.53(8) . . ?
Mo2 P11 Mo1 75.12(5) . . ?
P12 P11 Ag1 117.67(9) . . ?
P12 P11 Mo2 66.94(7) . . ?
P12 P11 Mo1 62.87(7) . . ?
Ag2 P13 Mo4 141.30(8) . . ?
Mo3 P13 Ag2 143.48(9) . . ?
Mo3 P13 Mo4 75.18(5) . . ?
P14 P13 Ag2 120.68(10) . . ?
P14 P13 Mo3 66.83(7) . . ?
P14 P13 Mo4 63.21(7) . . ?
Ag2 P14 Mo3 139.94(9) 2_876 . ?
Mo4 P14 Ag2 144.83(9) . 2_876 ?
Mo4 P14 Mo3 75.16(6) . . ?
P13 P14 Ag2 123.74(10) . 2_876 ?
P13 P14 Mo3 63.28(7) . . ?
P13 P14 Mo4 66.72(7) . . ?
Fe2 P8 Ag1 162.65(10) . . ?
P9 P8 Ag1 119.98(11) . . ?
P9 P8 Fe2 64.57(8) . . ?
P7 P8 Ag1 122.76(11) . . ?
P7 P8 Fe2 64.39(8) . . ?
P7 P8 P9 111.05(12) . . ?
P1 P2 Fe1 63.13(8) . . ?
P3 P2 Fe1 62.64(8) . . ?
P3 P2 P1 105.91(12) . . ?
P3 P4 Fe1 62.28(8) . . ?
P3 P4 P5 105.87(12) . . ?
P5 P4 Fe1 62.63(8) . . ?
Fe2 P6 Ag2 130.53(10) . . ?
P7 P6 Ag2 97.30(10) . . ?
P7 P6 Fe2 63.45(8) . . ?
P7 P6 P10 107.96(13) . . ?
P10 P6 Ag2 83.98(10) . . ?
P10 P6 Fe2 63.00(9) . . ?
P8 P9 Fe2 62.21(8) . . ?
P8 P9 P10 105.72(13) . . ?
P10 P9 Fe2 63.02(9) . . ?
O9 Al1 O12 108.0(3) . . ?
O10 Al1 O9 109.2(3) . . ?
O10 Al1 O12 113.8(3) . . ?
O10 Al1 O11 105.5(3) . . ?
O11 Al1 O9 113.5(3) . . ?
O11 Al1 O12 106.9(3) . . ?
P1 P5 Fe1 63.44(8) . . ?
P4 P5 Fe1 64.30(8) . . ?
P4 P5 P1 108.91(12) . . ?
P8 P7 Fe2 62.35(8) . . ?
P8 P7 P6 106.21(13) . . ?
P6 P7 Fe2 63.33(9) . . ?
P6 P10 Fe2 63.44(9) . . ?
P9 P10 Fe2 63.90(8) . . ?
P9 P10 P6 109.04(13) . . ?
O15 Al2 O14 110.3(3) . . ?
O15 Al2 O16 105.6(3) . . ?
O15 Al2 O13 112.9(4) . . ?
O14 Al2 O16 113.8(3) . . ?
O13 Al2 O14 107.6(3) . . ?
O13 Al2 O16 106.7(3) . . ?
C49 O9 Al1 149.2(6) . . ?
C61 O12 Al1 144.6(5) . . ?
C53 O10 Al1 150.3(6) . . ?
C57 O11 Al1 150.7(6) . . ?
C73 O15 Al2 147.8(6) . . ?
C69 O14 Al2 149.6(6) . . ?
C77 O16 Al2 148.3(6) . . ?
C65 O13 Al2 145.8(6) . . ?
O12 C61 C63 106.5(6) . . ?
O12 C61 C64 111.8(7) . . ?
O12 C61 C62 110.9(6) . . ?
C64 C61 C63 109.3(6) . . ?
C64 C61 C62 108.8(7) . . ?
C62 C61 C63 109.5(7) . . ?
O3 C28 Mo2 176.7(7) . . ?
O7 C42 Mo4 176.6(7) . . ?
O4 C29 Mo2 177.8(8) . . ?
O2 C22 Mo1 176.7(7) . . ?
C11 C15 Fe2 69.9(4) . . ?
C11 C15 C14 108.1(8) . . ?
C11 C15 C20 125.8(9) . . ?
C14 C15 Fe2 69.8(4) . . ?
C14 C15 C20 126.0(8) . . ?
C20 C15 Fe2 128.8(6) . . ?
C1 C2 Fe1 70.1(4) . . ?
C1 C2 C3 107.7(7) . . ?
C1 C2 C7 126.7(8) . . ?
C3 C2 Fe1 69.5(4) . . ?
C3 C2 C7 125.5(8) . . ?
C7 C2 Fe1 127.6(6) . . ?
Mo2 C33 H33 119.8 . . ?
C32 C33 Mo2 74.3(4) . . ?
C32 C33 H33 125.4 . . ?
C34 C33 Mo2 72.3(4) . . ?
C34 C33 H33 125.4 . . ?
C34 C33 C32 109.2(7) . . ?
Mo2 C32 H32 122.6 . . ?
C33 C32 Mo2 69.8(4) . . ?
C33 C32 H32 126.7 . . ?
C31 C32 Mo2 72.6(4) . . ?
C31 C32 C33 106.6(7) . . ?
C31 C32 H32 126.7 . . ?
Mo4 C47 H47 119.6 . . ?
C46 C47 Mo4 74.6(5) . . ?
C46 C47 H47 125.3 . . ?
C48 C47 Mo4 72.3(5) . . ?
C48 C47 H47 125.3 . . ?
C48 C47 C46 109.5(9) . . ?
C3 C4 Fe1 70.8(4) . . ?
C3 C4 C5 108.5(7) . . ?
C3 C4 C9 127.8(8) . . ?
C5 C4 Fe1 70.3(4) . . ?
C5 C4 C9 123.7(8) . . ?
C9 C4 Fe1 125.5(6) . . ?
Mo1 C23 H23 120.3 . . ?
C27 C23 Mo1 73.9(4) . . ?
C27 C23 H23 126.0 . . ?
C24 C23 Mo1 71.6(5) . . ?
C24 C23 H23 126.0 . . ?
C24 C23 C27 108.1(8) . . ?
O1 C21 Mo1 178.5(8) . . ?
C13 C12 Fe2 70.8(5) . . ?
C13 C12 C17 125.3(10) . . ?
C11 C12 Fe2 69.9(5) . . ?
C11 C12 C13 108.6(8) . . ?
C11 C12 C17 126.0(9) . . ?
C17 C12 Fe2 127.6(7) . . ?
O6 C36 Mo3 175.8(7) . . ?
O5 C35 Mo3 174.2(7) . . ?
O9 C49 C52A 108.7(8) . . ?
O9 C49 C51A 106.5(8) . . ?
O9 C49 C50A 113.4(9) . . ?
O9 C49 C52B 106.3(10) . . ?
O9 C49 C51B 110.4(9) . . ?
O9 C49 C50B 107.8(10) . . ?
C52A C49 C51A 107.7(10) . . ?
C50A C49 C52A 107.5(10) . . ?
C50A C49 C51A 112.9(11) . . ?
C52B C49 C51B 109.1(12) . . ?
C52B C49 C50B 112.1(12) . . ?
C50B C49 C51B 111.0(12) . . ?
Mo1 C27 H27 122.0 . . ?
C23 C27 Mo1 70.6(5) . . ?
C23 C27 H27 126.5 . . ?
C26 C27 Mo1 72.6(4) . . ?
C26 C27 C23 107.0(8) . . ?
C26 C27 H27 126.5 . . ?
C2 C1 Fe1 70.6(4) . . ?
C2 C1 C5 108.2(7) . . ?
C2 C1 C6 125.9(8) . . ?
C5 C1 Fe1 69.7(4) . . ?
C5 C1 C6 125.7(8) . . ?
C6 C1 Fe1 129.4(5) . . ?
Mo4 C46 H46 122.2 . . ?
C47 C46 Mo4 70.4(5) . . ?
C47 C46 H46 126.1 . . ?
C47 C46 C45 107.8(8) . . ?
C45 C46 Mo4 73.0(5) . . ?
C45 C46 H46 126.1 . . ?
O8 C43 Mo4 177.5(8) . . ?
C12 C13 Fe2 69.2(5) . . ?
C12 C13 C14 106.5(8) . . ?
C12 C13 C18 127.8(9) . . ?
C14 C13 Fe2 69.0(5) . . ?
C14 C13 C18 125.7(8) . . ?
C18 C13 Fe2 126.9(6) . . ?
C15 C11 Fe2 70.6(4) . . ?
C15 C11 C12 108.6(8) . . ?
C15 C11 C16 125.7(10) . . ?
C12 C11 Fe2 70.3(5) . . ?
C12 C11 C16 125.6(9) . . ?
C16 C11 Fe2 126.9(6) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
C2 C3 Fe1 70.6(4) . . ?
C2 C3 C8 126.0(8) . . ?
C4 C3 Fe1 69.8(4) . . ?
C4 C3 C2 107.8(7) . . ?
C4 C3 C8 126.2(8) . . ?
C8 C3 Fe1 127.2(6) . . ?
Mo3 C40 H40 122.0 . . ?
C41 C40 Mo3 71.1(5) . . ?
C41 C40 H40 126.2 . . ?
C41 C40 C39 107.7(8) . . ?
C39 C40 Mo3 72.4(5) . . ?
C39 C40 H40 126.2 . . ?
Mo2 C31 H31 123.1 . . ?
C32 C31 Mo2 72.1(4) . . ?
C32 C31 H31 126.2 . . ?
C30 C31 Mo2 70.2(4) . . ?
C30 C31 C32 107.5(7) . . ?
C30 C31 H31 126.2 . . ?
C4 C5 Fe1 69.8(4) . . ?
C4 C5 C10 125.2(8) . . ?
C1 C5 Fe1 70.7(4) . . ?
C1 C5 C4 107.7(7) . . ?
C1 C5 C10 127.0(8) . . ?
C10 C5 Fe1 127.2(6) . . ?
C15 C14 Fe2 70.2(4) . . ?
C15 C14 C13 108.3(7) . . ?
C15 C14 C19 126.4(8) . . ?
C13 C14 Fe2 70.7(4) . . ?
C13 C14 C19 125.1(8) . . ?
C19 C14 Fe2 129.1(6) . . ?
Mo3 C37 H37 120.6 . . ?
C38 C37 Mo3 74.1(5) . . ?
C38 C37 H37 125.6 . . ?
C38 C37 C41 108.8(8) . . ?
C41 C37 Mo3 71.5(4) . . ?
C41 C37 H37 125.6 . . ?
Mo3 C38 H38 122.7 . . ?
C37 C38 Mo3 71.1(5) . . ?
C37 C38 H38 125.9 . . ?
C37 C38 C39 108.1(8) . . ?
C39 C38 Mo3 71.9(5) . . ?
C39 C38 H38 125.9 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Mo3 C41 H41 119.3 . . ?
C40 C41 Mo3 73.4(4) . . ?
C40 C41 C37 107.4(8) . . ?
C40 C41 H41 126.3 . . ?
C37 C41 Mo3 72.9(4) . . ?
C37 C41 H41 126.3 . . ?
Mo4 C45 H45 123.4 . . ?
C46 C45 Mo4 72.1(5) . . ?
C46 C45 H45 125.9 . . ?
C44 C45 Mo4 70.2(5) . . ?
C44 C45 C46 108.2(9) . . ?
C44 C45 H45 125.9 . . ?
Mo1 C26 H26 122.5 . . ?
C27 C26 Mo1 72.5(5) . . ?
C27 C26 H26 125.3 . . ?
C25 C26 Mo1 71.3(5) . . ?
C25 C26 C27 109.4(9) . . ?
C25 C26 H26 125.3 . . ?
Mo3 C39 H39 120.3 . . ?
C40 C39 Mo3 72.0(5) . . ?
C40 C39 H39 126.0 . . ?
C38 C39 Mo3 73.4(5) . . ?
C38 C39 C40 107.9(8) . . ?
C38 C39 H39 126.0 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Mo2 C34 H34 120.6 . . ?
C33 C34 Mo2 72.6(4) . . ?
C33 C34 H34 126.1 . . ?
C33 C34 C30 107.7(7) . . ?
C30 C34 Mo2 72.4(4) . . ?
C30 C34 H34 126.1 . . ?
O13 C65 C68 106.9(8) . . ?
O13 C65 C66 109.0(7) . . ?
O13 C65 C67 112.9(7) . . ?
C68 C65 C66 107.9(8) . . ?
C67 C65 C68 109.3(8) . . ?
C67 C65 C66 110.7(8) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F33 C63 F31 108.3(7) . . ?
F33 C63 F32 109.1(7) . . ?
F33 C63 C61 110.3(8) . . ?
F31 C63 C61 111.8(7) . . ?
F32 C63 F31 107.0(8) . . ?
F32 C63 C61 110.3(7) . . ?
Mo4 C48 H48 120.9 . . ?
C47 C48 Mo4 72.4(5) . . ?
C47 C48 H48 126.4 . . ?
C47 C48 C44 107.2(9) . . ?
C44 C48 Mo4 72.1(5) . . ?
C44 C48 H48 126.4 . . ?
F34 C64 F35 104.7(8) . . ?
F34 C64 F36 107.6(7) . . ?
F34 C64 C61 115.3(9) . . ?
F35 C64 C61 110.8(7) . . ?
F36 C64 F35 106.9(8) . . ?
F36 C64 C61 111.0(7) . . ?
Mo2 C30 H30 119.9 . . ?
C31 C30 Mo2 74.8(4) . . ?
C31 C30 C34 109.0(7) . . ?
C31 C30 H30 125.5 . . ?
C34 C30 Mo2 71.6(4) . . ?
C34 C30 H30 125.5 . . ?
O11 C57 C58 111.3(7) . . ?
O11 C57 C60 109.8(7) . . ?
O11 C57 C59 109.8(7) . . ?
C58 C57 C59 107.2(7) . . ?
C60 C57 C58 110.1(7) . . ?
C60 C57 C59 108.7(7) . . ?
O10 C53 C56 109.4(10) . . ?
O10 C53 C54 108.5(8) . . ?
O10 C53 C55 112.5(8) . . ?
C56 C53 C55 106.3(9) . . ?
C54 C53 C56 110.0(11) . . ?
C54 C53 C55 110.1(10) . . ?
Mo1 C24 H24 120.0 . . ?
C23 C24 Mo1 72.6(4) . . ?
C23 C24 H24 126.2 . . ?
C23 C24 C25 107.6(9) . . ?
C25 C24 Mo1 73.0(5) . . ?
C25 C24 H24 126.2 . . ?
Mo4 C44 H44 119.4 . . ?
C45 C44 Mo4 74.7(5) . . ?
C45 C44 C48 107.3(9) . . ?
C45 C44 H44 126.4 . . ?
C48 C44 Mo4 71.5(5) . . ?
C48 C44 H44 126.4 . . ?
O14 C69 C71 107.8(8) . . ?
O14 C69 C70 108.4(8) . . ?
O14 C69 C72 112.9(9) . . ?
C70 C69 C71 105.3(9) . . ?
C72 C69 C71 113.1(10) . . ?
C72 C69 C70 108.9(10) . . ?
F29 C62 F28 105.2(7) . . ?
F29 C62 F30 108.4(7) . . ?
F29 C62 C61 111.6(7) . . ?
F28 C62 C61 112.1(7) . . ?
F30 C62 F28 108.4(8) . . ?
F30 C62 C61 111.0(7) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Mo1 C25 H25 120.5 . . ?
C26 C25 Mo1 74.1(5) . . ?
C26 C25 C24 108.0(8) . . ?
C26 C25 H25 126.0 . . ?
C24 C25 Mo1 71.2(5) . . ?
C24 C25 H25 126.0 . . ?
F20 C58 C57 108.7(7) . . ?
F21 C58 F20 108.1(8) . . ?
F21 C58 F19 110.5(8) . . ?
F21 C58 C57 112.1(8) . . ?
F19 C58 F20 105.3(8) . . ?
F19 C58 C57 111.9(8) . . ?
F67 C79 F69 109.0(9) . . ?
F67 C79 F68 105.7(9) . . ?
F67 C79 C77 116.9(10) . . ?
F69 C79 F68 105.6(10) . . ?
F69 C79 C77 112.1(8) . . ?
F68 C79 C77 106.8(8) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O16 C77 C79 110.7(7) . . ?
O16 C77 C78 113.3(8) . . ?
O16 C77 C80 108.3(8) . . ?
C79 C77 C80 103.0(9) . . ?
C78 C77 C79 109.6(8) . . ?
C78 C77 C80 111.5(9) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
F27 C60 F25 107.0(8) . . ?
F27 C60 C57 110.4(8) . . ?
F26 C60 F27 106.7(8) . . ?
F26 C60 F25 107.3(8) . . ?
F26 C60 C57 111.6(8) . . ?
F25 C60 C57 113.6(8) . . ?
O15 C73 C75 107.6(8) . . ?
O15 C73 C76 112.5(8) . . ?
O15 C73 C74 108.2(8) . . ?
C75 C73 C76 108.9(8) . . ?
C75 C73 C74 110.3(8) . . ?
C76 C73 C74 109.3(9) . . ?
F17 C56 F18 105.4(14) . . ?
F17 C56 C53 110.1(9) . . ?
F16 C56 F17 111.9(12) . . ?
F16 C56 F18 109.4(10) . . ?
F16 C56 C53 113.7(14) . . ?
F18 C56 C53 106.0(10) . . ?
F60 C75 F58 106.6(9) . . ?
F60 C75 C73 113.9(9) . . ?
F59 C75 F60 108.9(10) . . ?
F59 C75 F58 106.8(10) . . ?
F59 C75 C73 111.8(9) . . ?
F58 C75 C73 108.5(10) . . ?
F51 C71 C69 105.5(9) . . ?
F50 C71 F51 109.6(10) . . ?
F50 C71 C69 109.8(10) . . ?
F49 C71 F51 107.3(10) . . ?
F49 C71 F50 114.2(11) . . ?
F49 C71 C69 110.1(10) . . ?
F44 C68 F43 108.5(9) . . ?
F44 C68 F45 107.6(11) . . ?
F44 C68 C65 111.8(9) . . ?
F43 C68 F45 107.5(9) . . ?
F43 C68 C65 111.2(10) . . ?
F45 C68 C65 110.2(9) . . ?
F64 C78 C77 114.8(9) . . ?
F66 C78 F64 107.3(10) . . ?
F66 C78 C77 109.1(9) . . ?
F65 C78 F64 106.6(9) . . ?
F65 C78 F66 108.7(11) . . ?
F65 C78 C77 110.0(10) . . ?
F24 C59 F22 107.0(9) . . ?
F24 C59 C57 109.3(8) . . ?
F23 C59 F24 107.9(10) . . ?
F23 C59 F22 109.3(9) . . ?
F23 C59 C57 111.4(8) . . ?
F22 C59 C57 111.7(9) . . ?
F11 C54 F12 108.3(11) . . ?
F11 C54 C53 111.1(11) . . ?
F12 C54 C53 108.9(11) . . ?
F10 C54 F11 104.9(12) . . ?
F10 C54 F12 111.6(13) . . ?
F10 C54 C53 111.9(11) . . ?
F71 C80 F72 107.3(12) . . ?
F71 C80 F70 109.4(12) . . ?
F71 C80 C77 114.2(10) . . ?
F72 C80 F70 106.2(10) . . ?
F72 C80 C77 108.2(10) . . ?
F70 C80 C77 111.1(11) . . ?
F38 C66 F39 105.5(9) . . ?
F38 C66 C65 111.6(9) . . ?
F39 C66 C65 109.2(8) . . ?
F37 C66 F38 109.7(10) . . ?
F37 C66 F39 107.6(10) . . ?
F37 C66 C65 112.9(9) . . ?
F62 C76 C73 110.5(8) . . ?
F61 C76 F62 106.9(9) . . ?
F61 C76 F63 109.6(9) . . ?
F61 C76 C73 112.5(9) . . ?
F63 C76 F62 107.2(10) . . ?
F63 C76 C73 109.9(9) . . ?
Cl1 C81 Cl2 113.6(7) . . ?
Cl1 C81 H81A 108.8 . . ?
Cl1 C81 H81B 108.8 . . ?
Cl2 C81 H81A 108.8 . . ?
Cl2 C81 H81B 108.8 . . ?
H81A C81 H81B 107.7 . . ?
F42 C67 F41 106.8(9) . . ?
F42 C67 C65 109.6(9) . . ?
F40 C67 F42 111.8(9) . . ?
F40 C67 F41 106.5(10) . . ?
F40 C67 C65 113.4(8) . . ?
F41 C67 C65 108.5(8) . . ?
F57 C74 F56 109.2(10) . . ?
F57 C74 F55 107.6(11) . . ?
F57 C74 C73 110.9(10) . . ?
F56 C74 F55 109.7(11) . . ?
F56 C74 C73 108.9(10) . . ?
F55 C74 C73 110.5(9) . . ?
F14 C55 F15 110.9(10) . . ?
F14 C55 F13 105.8(12) . . ?
F14 C55 C53 108.7(9) . . ?
F15 C55 F13 110.1(10) . . ?
F15 C55 C53 110.7(11) . . ?
F13 C55 C53 110.6(9) . . ?
F48 C70 F46 107.0(10) . . ?
F48 C70 F47 109.4(10) . . ?
F48 C70 C69 113.1(9) . . ?
F46 C70 C69 111.9(9) . . ?
F47 C70 F46 105.4(10) . . ?
F47 C70 C69 109.8(10) . . ?
F8A C52A C49 111.7(12) . . ?
F8A C52A F7A 114.5(15) . . ?
F8A C52A F9A 104.0(14) . . ?
F7A C52A C49 111.1(12) . . ?
F7A C52A F9A 105.7(13) . . ?
F9A C52A C49 109.3(11) . . ?
F54 C72 F53 110.3(12) . . ?
F54 C72 F52 112.3(15) . . ?
F54 C72 C69 113.6(12) . . ?
F53 C72 C69 103.0(12) . . ?
F52 C72 F53 103.8(12) . . ?
F52 C72 C69 113.0(11) . . ?
F5A C51A C49 105.1(17) . . ?
F6A C51A F5A 118.0(18) . . ?
F6A C51A C49 110.7(14) . . ?
F6A C51A F4A 103.4(16) . . ?
F4A C51A F5A 108.6(19) . . ?
F4A C51A C49 111.1(13) . . ?
F3A C50A F2A 120(2) . . ?
F3A C50A C49 108.2(15) . . ?
F3A C50A F1A 103(2) . . ?
F2A C50A C49 105.2(16) . . ?
F1A C50A F2A 109(2) . . ?
F1A C50A C49 112.0(14) . . ?
Cl3 C82 H82A 109.5 . . ?
Cl3 C82 H82B 109.5 . . ?
Cl4 C82 Cl3 110.5(18) . . ?
Cl4 C82 H82A 109.5 . . ?
Cl4 C82 H82B 109.5 . . ?
H82A C82 H82B 108.1 . . ?
F8B C52B C49 108.6(16) . . ?
F9B C52B C49 115(2) . . ?
F9B C52B F8B 104.2(16) . . ?
F7B C52B C49 117.1(17) . . ?
F7B C52B F8B 103.7(15) . . ?
F7B C52B F9B 106.7(16) . . ?
F6B C51B C49 103.5(17) . . ?
F5B C51B C49 105.3(18) . . ?
F5B C51B F6B 125(2) . . ?
F5B C51B F4B 103(2) . . ?
F4B C51B C49 109.6(15) . . ?
F4B C51B F6B 111(2) . . ?
F1B C50B C49 106.4(19) . . ?
F1B C50B F3B 109(2) . . ?
F3B C50B C49 108.9(18) . . ?
F2B C50B C49 111.0(16) . . ?
F2B C50B F1B 108(2) . . ?
F2B C50B F3B 113(2) . . ?
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 P1 2.853(2) . ?
Ag1 P12 2.4952(19) 2_877 ?
Ag1 P11 2.4963(18) . ?
Ag1 P8 2.4886(19) . ?
Ag2 P3 2.4839(19) . ?
Ag2 P13 2.4949(18) . ?
Ag2 P14 2.5094(19) 2_876 ?
Ag2 P6 2.855(2) . ?
Mo3 Mo4 3.0333(9) . ?
Mo3 P13 2.4546(19) . ?
Mo3 P14 2.5264(19) . ?
Mo3 C36 1.986(9) . ?
Mo3 C35 1.992(8) . ?
Mo3 C40 2.329(8) . ?
Mo3 C37 2.316(8) . ?
Mo3 C38 2.353(8) . ?
Mo3 C41 2.299(7) . ?
Mo3 C39 2.333(8) . ?
Mo4 P13 2.5172(19) . ?
Mo4 P14 2.446(2) . ?
Mo4 C42 2.005(8) . ?
Mo4 C47 2.298(8) . ?
Mo4 C46 2.351(8) . ?
Mo4 C43 1.998(9) . ?
Mo4 C45 2.362(8) . ?
Mo4 C48 2.296(9) . ?
Mo4 C44 2.305(8) . ?
Mo2 Mo1 3.0331(9) . ?
Mo2 P12 2.5270(19) . ?
Mo2 P11 2.4516(19) . ?
Mo2 C28 2.000(8) . ?
Mo2 C29 2.011(8) . ?
Mo2 C33 2.302(7) . ?
Mo2 C32 2.361(8) . ?
Mo2 C31 2.367(8) . ?
Mo2 C34 2.298(8) . ?
Mo2 C30 2.309(8) . ?
Mo1 P12 2.4376(19) . ?
Mo1 P11 2.5230(19) . ?
Mo1 C22 2.011(8) . ?
Mo1 C23 2.315(8) . ?
Mo1 C21 2.021(9) . ?
Mo1 C27 2.359(7) . ?
Mo1 C26 2.361(8) . ?
Mo1 C24 2.302(8) . ?
Mo1 C25 2.325(8) . ?
Fe1 P1 2.359(2) . ?
Fe1 P3 2.331(2) . ?
Fe1 P2 2.363(2) . ?
Fe1 P4 2.378(2) . ?
Fe1 P5 2.344(2) . ?
Fe1 C2 2.115(7) . ?
Fe1 C4 2.088(7) . ?
Fe1 C1 2.108(7) . ?
Fe1 C3 2.100(8) . ?
Fe1 C5 2.094(7) . ?
Fe2 P8 2.327(2) . ?
Fe2 P6 2.367(2) . ?
Fe2 P9 2.376(2) . ?
Fe2 P7 2.369(2) . ?
Fe2 P10 2.357(2) . ?
Fe2 C15 2.097(8) . ?
Fe2 C12 2.094(8) . ?
Fe2 C13 2.115(8) . ?
Fe2 C11 2.088(8) . ?
Fe2 C14 2.092(8) . ?
P1 P2 2.128(3) . ?
P1 P5 2.130(3) . ?
P3 P2 2.102(3) . ?
P3 P4 2.108(3) . ?
P12 P11 2.099(3) . ?
P13 P14 2.102(3) . ?
P8 P9 2.107(3) . ?
P8 P7 2.105(3) . ?
P4 P5 2.110(3) . ?
P6 P7 2.121(3) . ?
P6 P10 2.128(4) . ?
P9 P10 2.115(3) . ?
Al1 O9 1.728(6) . ?
Al1 O12 1.742(6) . ?
Al1 O10 1.717(6) . ?
Al1 O11 1.726(6) . ?
Al2 O15 1.708(7) . ?
Al2 O14 1.726(6) . ?
Al2 O16 1.741(7) . ?
Al2 O13 1.720(6) . ?
Cl1 C81 1.740(13) . ?
Cl2 C81 1.745(13) . ?
F29 C62 1.309(10) . ?
O9 C49 1.332(10) . ?
F33 C63 1.329(11) . ?
F34 C64 1.321(12) . ?
F20 C58 1.342(11) . ?
F31 C63 1.344(11) . ?
F35 C64 1.357(11) . ?
O12 C61 1.345(9) . ?
F28 C62 1.351(10) . ?
O7 C42 1.135(10) . ?
F27 C60 1.339(12) . ?
F30 C62 1.322(10) . ?
O10 C53 1.341(10) . ?
F36 C64 1.339(11) . ?
O1 C21 1.115(11) . ?
O5 C35 1.152(10) . ?
O2 C22 1.134(10) . ?
F32 C63 1.330(11) . ?
F11 C54 1.354(14) . ?
F67 C79 1.297(13) . ?
F64 C78 1.334(13) . ?
O11 C57 1.323(10) . ?
F21 C58 1.278(12) . ?
O15 C73 1.364(11) . ?
F57 C74 1.314(16) . ?
O6 C36 1.161(10) . ?
F19 C58 1.332(11) . ?
F17 C56 1.333(18) . ?
F8A C52A 1.285(14) . ?
F24 C59 1.338(12) . ?
O4 C29 1.131(10) . ?
F69 C79 1.302(13) . ?
F60 C75 1.308(13) . ?
O14 C69 1.337(10) . ?
O16 C77 1.339(10) . ?
F23 C59 1.280(13) . ?
F42 C67 1.313(13) . ?
O8 C43 1.155(11) . ?
F22 C59 1.344(12) . ?
O3 C28 1.146(10) . ?
F59 C75 1.302(13) . ?
F14 C55 1.320(16) . ?
F62 C76 1.349(13) . ?
F26 C60 1.319(12) . ?
F12 C54 1.41(2) . ?
F25 C60 1.339(11) . ?
F38 C66 1.329(13) . ?
O13 C65 1.343(10) . ?
F58 C75 1.360(15) . ?
F44 C68 1.281(14) . ?
F16 C56 1.304(16) . ?
F68 C79 1.389(14) . ?
F61 C76 1.313(12) . ?
F43 C68 1.350(12) . ?
F5A C51A 1.361(15) . ?
F63 C76 1.316(12) . ?
F40 C67 1.302(12) . ?
F66 C78 1.329(15) . ?
F15 C55 1.339(15) . ?
F56 C74 1.316(15) . ?
C61 C63 1.573(12) . ?
C61 C64 1.529(11) . ?
C61 C62 1.555(11) . ?
F51 C71 1.351(13) . ?
F71 C80 1.315(17) . ?
F45 C68 1.354(14) . ?
F50 C71 1.324(14) . ?
F48 C70 1.287(13) . ?
F41 C67 1.350(13) . ?
F46 C70 1.348(13) . ?
F13 C55 1.349(13) . ?
F39 C66 1.345(13) . ?
F3A C50A 1.318(16) . ?
F49 C71 1.268(14) . ?
F72 C80 1.348(16) . ?
C15 C11 1.416(12) . ?
C15 C14 1.433(12) . ?
C15 C20 1.473(14) . ?
F54 C72 1.250(18) . ?
C2 C1 1.420(11) . ?
C2 C3 1.437(11) . ?
C2 C7 1.499(12) . ?
C33 H33 0.9500 . ?
C33 C32 1.439(12) . ?
C33 C34 1.387(12) . ?
F55 C74 1.358(13) . ?
F2A C50A 1.351(16) . ?
F65 C78 1.324(12) . ?
C32 H32 0.9500 . ?
C32 C31 1.436(11) . ?
C47 H47 0.9500 . ?
C47 C46 1.397(13) . ?
C47 C48 1.393(13) . ?
C4 C3 1.410(11) . ?
C4 C5 1.425(11) . ?
C4 C9 1.507(11) . ?
C23 H23 0.9500 . ?
C23 C27 1.424(13) . ?
C23 C24 1.419(13) . ?
F37 C66 1.285(12) . ?
F47 C70 1.315(13) . ?
F18 C56 1.430(15) . ?
C12 C13 1.440(12) . ?
C12 C11 1.424(14) . ?
C12 C17 1.494(14) . ?
C49 C52A 1.592(14) . ?
C49 C51A 1.602(15) . ?
C49 C50A 1.560(15) . ?
C49 C52B 1.553(16) . ?
C49 C51B 1.605(17) . ?
C49 C50B 1.590(17) . ?
C27 H27 0.9500 . ?
C27 C26 1.415(12) . ?
C1 C5 1.422(12) . ?
C1 C6 1.513(11) . ?
C46 H46 0.9500 . ?
C46 C45 1.412(13) . ?
F7A C52A 1.301(13) . ?
F53 C72 1.48(2) . ?
C13 C14 1.448(12) . ?
C13 C18 1.490(14) . ?
F10 C54 1.348(15) . ?
C11 C16 1.518(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C3 1.489(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.409(12) . ?
C40 C39 1.424(14) . ?
F70 C80 1.366(15) . ?
C31 H31 0.9500 . ?
C31 C30 1.406(12) . ?
F1A C50A 1.323(15) . ?
C5 C10 1.520(12) . ?
F9A C52A 1.318(14) . ?
C14 C19 1.491(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.397(13) . ?
C37 C41 1.411(13) . ?
C38 H38 0.9500 . ?
C38 C39 1.398(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C41 H41 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.410(14) . ?
C26 H26 0.9500 . ?
C26 C25 1.392(14) . ?
F52 C72 1.326(14) . ?
C39 H39 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C30 1.424(12) . ?
C65 C68 1.566(13) . ?
C65 C66 1.569(13) . ?
C65 C67 1.548(14) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C44 1.438(14) . ?
F6A C51A 1.310(15) . ?
C30 H30 0.9500 . ?
C57 C58 1.571(12) . ?
C57 C60 1.555(13) . ?
C57 C59 1.573(13) . ?
C53 C56 1.560(18) . ?
C53 C54 1.520(15) . ?
C53 C55 1.575(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.423(14) . ?
C44 H44 0.9500 . ?
C69 C71 1.638(16) . ?
C69 C70 1.545(15) . ?
C69 C72 1.514(18) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
F4A C51A 1.330(14) . ?
C25 H25 0.9500 . ?
C79 C77 1.556(13) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C77 C78 1.523(15) . ?
C77 C80 1.578(15) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C73 C75 1.542(14) . ?
C73 C76 1.549(15) . ?
C73 C74 1.553(15) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
Cl3 C82 1.77(2) . ?
Cl4 C82 1.76(2) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C52B F8B 1.326(17) . ?
C52B F9B 1.301(17) . ?
C52B F7B 1.296(17) . ?
C51B F6B 1.367(17) . ?
C51B F5B 1.336(17) . ?
C51B F4B 1.337(16) . ?
F1B C50B 1.328(17) . ?
F3B C50B 1.337(17) . ?
C50B F2B 1.318(16) . ?
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
Mo3 C40 C41 C37 -65.5(5) . . . . ?
Mo3 C40 C39 C38 65.2(6) . . . . ?
Mo3 C37 C38 C39 -62.7(6) . . . . ?
Mo3 C37 C41 C40 65.9(5) . . . . ?
Mo3 C38 C39 C40 -64.2(6) . . . . ?
Mo4 C47 C46 C45 63.9(6) . . . . ?
Mo4 C47 C48 C44 -64.2(6) . . . . ?
Mo4 C46 C45 C44 61.3(6) . . . . ?
Mo4 C45 C44 C48 64.5(6) . . . . ?
Mo4 C48 C44 C45 -66.6(6) . . . . ?
Mo2 C33 C32 C31 63.7(5) . . . . ?
Mo2 C33 C34 C30 -64.4(5) . . . . ?
Mo2 C32 C31 C30 61.7(5) . . . . ?
Mo2 C31 C30 C34 63.9(6) . . . . ?
Mo2 C34 C30 C31 -65.9(5) . . . . ?
Mo1 C23 C27 C26 64.0(5) . . . . ?
Mo1 C23 C24 C25 -65.1(6) . . . . ?
Mo1 C27 C26 C25 62.2(6) . . . . ?
Mo1 C26 C25 C24 63.6(6) . . . . ?
Mo1 C24 C25 C26 -65.5(6) . . . . ?
Fe1 C2 C1 C5 59.8(5) . . . . ?
Fe1 C2 C1 C6 -125.2(7) . . . . ?
Fe1 C2 C3 C4 -60.2(5) . . . . ?
Fe1 C2 C3 C8 122.4(8) . . . . ?
Fe1 C4 C3 C2 60.7(5) . . . . ?
Fe1 C4 C3 C8 -121.9(8) . . . . ?
Fe1 C4 C5 C1 -60.9(5) . . . . ?
Fe1 C4 C5 C10 122.0(8) . . . . ?
Fe1 C1 C5 C4 60.3(5) . . . . ?
Fe1 C1 C5 C10 -122.6(8) . . . . ?
Fe2 C15 C11 C12 -60.3(6) . . . . ?
Fe2 C15 C11 C16 122.1(8) . . . . ?
Fe2 C15 C14 C13 60.8(5) . . . . ?
Fe2 C15 C14 C19 -124.6(8) . . . . ?
Fe2 C12 C13 C14 -59.2(5) . . . . ?
Fe2 C12 C13 C18 121.2(9) . . . . ?
Fe2 C12 C11 C15 60.5(5) . . . . ?
Fe2 C12 C11 C16 -121.9(8) . . . . ?
Fe2 C13 C14 C15 -60.4(5) . . . . ?
Fe2 C13 C14 C19 124.8(8) . . . . ?
Al1 O9 C49 C52A 170.7(10) . . . . ?
Al1 O9 C49 C51A -73.5(14) . . . . ?
Al1 O9 C49 C50A 51.2(16) . . . . ?
Al1 O9 C49 C52B -147.4(12) . . . . ?
Al1 O9 C49 C51B -29.2(17) . . . . ?
Al1 O9 C49 C50B 92.2(14) . . . . ?
Al1 O12 C61 C63 172.9(7) . . . . ?
Al1 O12 C61 C64 53.6(12) . . . . ?
Al1 O12 C61 C62 -68.0(11) . . . . ?
Al1 O10 C53 C56 -105.2(13) . . . . ?
Al1 O10 C53 C54 134.8(13) . . . . ?
Al1 O10 C53 C55 12.8(18) . . . . ?
Al1 O11 C57 C58 -52.9(15) . . . . ?
Al1 O11 C57 C60 69.3(14) . . . . ?
Al1 O11 C57 C59 -171.3(10) . . . . ?
Al2 O15 C73 C75 100.9(13) . . . . ?
Al2 O15 C73 C76 -19.0(16) . . . . ?
Al2 O15 C73 C74 -139.9(11) . . . . ?
Al2 O14 C69 C71 75.2(15) . . . . ?
Al2 O14 C69 C70 -171.2(9) . . . . ?
Al2 O14 C69 C72 -50.5(17) . . . . ?
Al2 O16 C77 C79 -77.8(13) . . . . ?
Al2 O16 C77 C78 45.8(15) . . . . ?
Al2 O16 C77 C80 170.0(10) . . . . ?
Al2 O13 C65 C68 -168.8(9) . . . . ?
Al2 O13 C65 C66 74.9(12) . . . . ?
Al2 O13 C65 C67 -48.6(14) . . . . ?
O9 Al1 O12 C61 38.6(10) . . . . ?
O9 Al1 O10 C53 164.6(13) . . . . ?
O9 Al1 O11 C57 77.8(13) . . . . ?
O9 C49 C52A F8A 35.8(15) . . . . ?
O9 C49 C52A F7A 164.9(11) . . . . ?
O9 C49 C52A F9A -78.8(12) . . . . ?
O9 C49 C51A F5A 57.5(17) . . . . ?
O9 C49 C51A F6A -71.0(15) . . . . ?
O9 C49 C51A F4A 174.7(13) . . . . ?
O9 C49 C50A F3A -81(2) . . . . ?
O9 C49 C50A F2A 47.5(18) . . . . ?
O9 C49 C50A F1A 165.9(15) . . . . ?
O9 C49 C52B F8B 82.5(15) . . . . ?
O9 C49 C52B F9B -33.9(19) . . . . ?
O9 C49 C52B F7B -160.5(16) . . . . ?
O9 C49 C51B F6B -48.6(18) . . . . ?
O9 C49 C51B F5B 84(2) . . . . ?
O9 C49 C51B F4B -166.6(15) . . . . ?
O9 C49 C50B F1B -172.0(15) . . . . ?
O9 C49 C50B F3B -55(2) . . . . ?
O9 C49 C50B F2B 70.3(19) . . . . ?
O12 Al1 O9 C49 -157.8(11) . . . . ?
O12 Al1 O10 C53 -74.6(14) . . . . ?
O12 Al1 O11 C57 -41.3(13) . . . . ?
O12 C61 C63 F33 -46.4(8) . . . . ?
O12 C61 C63 F31 -166.9(7) . . . . ?
O12 C61 C63 F32 74.2(9) . . . . ?
O12 C61 C64 F34 -165.3(7) . . . . ?
O12 C61 C64 F35 76.0(9) . . . . ?
O12 C61 C64 F36 -42.7(10) . . . . ?
O12 C61 C62 F29 83.1(8) . . . . ?
O12 C61 C62 F28 -159.2(7) . . . . ?
O12 C61 C62 F30 -37.9(9) . . . . ?
O10 Al1 O9 C49 -33.6(12) . . . . ?
O10 Al1 O12 C61 -82.8(10) . . . . ?
O10 Al1 O11 C57 -162.8(12) . . . . ?
O10 C53 C56 F17 41.1(13) . . . . ?
O10 C53 C56 F16 167.5(10) . . . . ?
O10 C53 C56 F18 -72.3(12) . . . . ?
O10 C53 C54 F11 40.1(16) . . . . ?
O10 C53 C54 F12 -79.1(11) . . . . ?
O10 C53 C54 F10 157.0(12) . . . . ?
O10 C53 C55 F14 42.3(13) . . . . ?
O10 C53 C55 F15 -79.7(12) . . . . ?
O10 C53 C55 F13 158.0(10) . . . . ?
F67 C79 C77 O16 -164.2(9) . . . . ?
F67 C79 C77 C78 70.2(12) . . . . ?
F67 C79 C77 C80 -48.6(12) . . . . ?
O11 Al1 O9 C49 83.8(12) . . . . ?
O11 Al1 O12 C61 161.1(9) . . . . ?
O11 Al1 O10 C53 42.3(14) . . . . ?
O11 C57 C58 F20 44.9(10) . . . . ?
O11 C57 C58 F21 -74.5(9) . . . . ?
O11 C57 C58 F19 160.8(8) . . . . ?
O11 C57 C60 F27 -76.2(10) . . . . ?
O11 C57 C60 F26 42.2(10) . . . . ?
O11 C57 C60 F25 163.7(8) . . . . ?
O11 C57 C59 F24 -73.4(10) . . . . ?
O11 C57 C59 F23 45.8(11) . . . . ?
O11 C57 C59 F22 168.4(8) . . . . ?
O15 Al2 O14 C69 32.2(13) . . . . ?
O15 Al2 O16 C77 167.7(11) . . . . ?
O15 Al2 O13 C65 76.6(11) . . . . ?
O15 C73 C75 F60 -165.7(9) . . . . ?
O15 C73 C75 F59 -41.7(13) . . . . ?
O15 C73 C75 F58 75.8(10) . . . . ?
O15 C73 C76 F62 79.4(10) . . . . ?
O15 C73 C76 F61 -161.3(9) . . . . ?
O15 C73 C76 F63 -38.8(12) . . . . ?
O15 C73 C74 F57 -42.1(12) . . . . ?
O15 C73 C74 F56 78.1(12) . . . . ?
O15 C73 C74 F55 -161.4(10) . . . . ?
F69 C79 C77 O16 -37.3(13) . . . . ?
F69 C79 C77 C78 -162.9(10) . . . . ?
F69 C79 C77 C80 78.3(11) . . . . ?
O14 Al2 O15 C73 -155.5(12) . . . . ?
O14 Al2 O16 C77 -71.2(12) . . . . ?
O14 Al2 O13 C65 -45.4(11) . . . . ?
O14 C69 C71 F51 -45.0(11) . . . . ?
O14 C69 C71 F50 73.0(11) . . . . ?
O14 C69 C71 F49 -160.4(9) . . . . ?
O14 C69 C70 F48 -41.0(13) . . . . ?
O14 C69 C70 F46 -161.9(9) . . . . ?
O14 C69 C70 F47 81.5(11) . . . . ?
O14 C69 C72 F54 -38.1(16) . . . . ?
O14 C69 C72 F53 81.3(12) . . . . ?
O14 C69 C72 F52 -167.4(12) . . . . ?
O16 Al2 O15 C73 -32.2(13) . . . . ?
O16 Al2 O14 C69 -86.2(13) . . . . ?
O16 Al2 O13 C65 -167.9(10) . . . . ?
O16 C77 C78 F64 -163.3(9) . . . . ?
O16 C77 C78 F66 -42.8(11) . . . . ?
O16 C77 C78 F65 76.4(12) . . . . ?
O16 C77 C80 F71 72.3(13) . . . . ?
O16 C77 C80 F72 -47.1(13) . . . . ?
O16 C77 C80 F70 -163.3(10) . . . . ?
O13 Al2 O15 C73 84.1(13) . . . . ?
O13 Al2 O14 C69 155.8(12) . . . . ?
O13 Al2 O16 C77 47.3(12) . . . . ?
O13 C65 C68 F44 45.3(12) . . . . ?
O13 C65 C68 F43 166.7(9) . . . . ?
O13 C65 C68 F45 -74.2(10) . . . . ?
O13 C65 C66 F38 37.8(11) . . . . ?
O13 C65 C66 F39 -78.5(10) . . . . ?
O13 C65 C66 F37 161.9(9) . . . . ?
O13 C65 C67 F42 -73.2(10) . . . . ?
O13 C65 C67 F40 161.1(9) . . . . ?
O13 C65 C67 F41 43.0(11) . . . . ?
F68 C79 C77 O16 77.8(10) . . . . ?
F68 C79 C77 C78 -47.8(11) . . . . ?
F68 C79 C77 C80 -166.6(9) . . . . ?
C2 C1 C5 Fe1 -60.4(5) . . . . ?
C2 C1 C5 C4 -0.1(8) . . . . ?
C2 C1 C5 C10 177.0(7) . . . . ?
C33 C32 C31 Mo2 -61.9(5) . . . . ?
C33 C32 C31 C30 -0.2(8) . . . . ?
C33 C34 C30 Mo2 64.5(6) . . . . ?
C33 C34 C30 C31 -1.4(9) . . . . ?
C32 C33 C34 Mo2 65.6(5) . . . . ?
C32 C33 C34 C30 1.2(9) . . . . ?
C32 C31 C30 Mo2 -62.9(5) . . . . ?
C32 C31 C30 C34 1.0(9) . . . . ?
C47 C46 C45 Mo4 -62.2(6) . . . . ?
C47 C46 C45 C44 -0.9(9) . . . . ?
C47 C48 C44 Mo4 64.4(6) . . . . ?
C47 C48 C44 C45 -2.3(10) . . . . ?
C23 C27 C26 Mo1 -62.7(5) . . . . ?
C23 C27 C26 C25 -0.5(9) . . . . ?
C23 C24 C25 Mo1 64.9(6) . . . . ?
C23 C24 C25 C26 -0.6(10) . . . . ?
C12 C13 C14 Fe2 59.3(5) . . . . ?
C12 C13 C14 C15 -1.1(9) . . . . ?
C12 C13 C14 C19 -175.8(8) . . . . ?
C27 C23 C24 Mo1 65.4(6) . . . . ?
C27 C23 C24 C25 0.3(9) . . . . ?
C27 C26 C25 Mo1 -62.9(6) . . . . ?
C27 C26 C25 C24 0.7(9) . . . . ?
C1 C2 C3 Fe1 59.9(5) . . . . ?
C1 C2 C3 C4 -0.3(8) . . . . ?
C1 C2 C3 C8 -177.7(7) . . . . ?
C46 C47 C48 Mo4 65.9(6) . . . . ?
C46 C47 C48 C44 1.7(10) . . . . ?
C46 C45 C44 Mo4 -62.5(6) . . . . ?
C46 C45 C44 C48 2.0(9) . . . . ?
C13 C12 C11 Fe2 -60.4(6) . . . . ?
C13 C12 C11 C15 0.0(9) . . . . ?
C13 C12 C11 C16 177.6(8) . . . . ?
C11 C15 C14 Fe2 -59.6(5) . . . . ?
C11 C15 C14 C13 1.2(9) . . . . ?
C11 C15 C14 C19 175.8(8) . . . . ?
C11 C12 C13 Fe2 59.9(6) . . . . ?
C11 C12 C13 C14 0.7(9) . . . . ?
C11 C12 C13 C18 -178.9(8) . . . . ?
C3 C2 C1 Fe1 -59.5(5) . . . . ?
C3 C2 C1 C5 0.3(8) . . . . ?
C3 C2 C1 C6 175.2(7) . . . . ?
C3 C4 C5 Fe1 60.8(5) . . . . ?
C3 C4 C5 C1 -0.1(8) . . . . ?
C3 C4 C5 C10 -177.3(7) . . . . ?
C5 C4 C3 Fe1 -60.5(5) . . . . ?
C5 C4 C3 C2 0.3(8) . . . . ?
C5 C4 C3 C8 177.6(7) . . . . ?
C14 C15 C11 Fe2 59.6(5) . . . . ?
C14 C15 C11 C12 -0.7(9) . . . . ?
C14 C15 C11 C16 -178.3(8) . . . . ?
C37 C38 C39 Mo3 62.3(6) . . . . ?
C37 C38 C39 C40 -2.0(9) . . . . ?
C38 C37 C41 Mo3 -65.2(6) . . . . ?
C38 C37 C41 C40 0.7(9) . . . . ?
C41 C40 C39 Mo3 -62.8(6) . . . . ?
C41 C40 C39 C38 2.4(9) . . . . ?
C41 C37 C38 Mo3 63.5(5) . . . . ?
C41 C37 C38 C39 0.8(9) . . . . ?
C39 C40 C41 Mo3 63.6(6) . . . . ?
C39 C40 C41 C37 -1.9(9) . . . . ?
C6 C1 C5 Fe1 124.6(7) . . . . ?
C6 C1 C5 C4 -175.0(7) . . . . ?
C6 C1 C5 C10 2.0(12) . . . . ?
C34 C33 C32 Mo2 -64.4(6) . . . . ?
C34 C33 C32 C31 -0.6(9) . . . . ?
C20 C15 C11 Fe2 -124.0(9) . . . . ?
C20 C15 C11 C12 175.7(8) . . . . ?
C20 C15 C11 C16 -1.9(13) . . . . ?
C20 C15 C14 Fe2 124.0(9) . . . . ?
C20 C15 C14 C13 -175.2(8) . . . . ?
C20 C15 C14 C19 -0.6(13) . . . . ?
C63 C61 C64 F34 77.0(9) . . . . ?
C63 C61 C64 F35 -41.8(11) . . . . ?
C63 C61 C64 F36 -160.4(8) . . . . ?
C63 C61 C62 F29 -159.6(6) . . . . ?
C63 C61 C62 F28 -41.9(9) . . . . ?
C63 C61 C62 F30 79.4(8) . . . . ?
C48 C47 C46 Mo4 -64.4(6) . . . . ?
C48 C47 C46 C45 -0.5(10) . . . . ?
C64 C61 C63 F33 74.6(9) . . . . ?
C64 C61 C63 F31 -45.9(10) . . . . ?
C64 C61 C63 F32 -164.8(8) . . . . ?
C64 C61 C62 F29 -40.2(9) . . . . ?
C64 C61 C62 F28 77.5(9) . . . . ?
C64 C61 C62 F30 -161.2(7) . . . . ?
C24 C23 C27 Mo1 -63.9(6) . . . . ?
C24 C23 C27 C26 0.1(9) . . . . ?
C62 C61 C63 F33 -166.4(7) . . . . ?
C62 C61 C63 F31 73.1(9) . . . . ?
C62 C61 C63 F32 -45.8(10) . . . . ?
C62 C61 C64 F34 -42.6(10) . . . . ?
C62 C61 C64 F35 -161.3(8) . . . . ?
C62 C61 C64 F36 80.1(9) . . . . ?
C18 C13 C14 Fe2 -121.1(8) . . . . ?
C18 C13 C14 C15 178.5(8) . . . . ?
C18 C13 C14 C19 3.8(13) . . . . ?
C9 C4 C3 Fe1 120.6(8) . . . . ?
C9 C4 C3 C2 -178.7(7) . . . . ?
C9 C4 C3 C8 -1.3(13) . . . . ?
C9 C4 C5 Fe1 -120.2(7) . . . . ?
C9 C4 C5 C1 178.9(7) . . . . ?
C9 C4 C5 C10 1.8(12) . . . . ?
C17 C12 C13 Fe2 -123.0(9) . . . . ?
C17 C12 C13 C14 177.8(9) . . . . ?
C17 C12 C13 C18 -1.8(14) . . . . ?
C17 C12 C11 Fe2 122.5(9) . . . . ?
C17 C12 C11 C15 -177.1(9) . . . . ?
C17 C12 C11 C16 0.5(14) . . . . ?
C58 C57 C60 F27 46.6(10) . . . . ?
C58 C57 C60 F26 165.1(7) . . . . ?
C58 C57 C60 F25 -73.5(10) . . . . ?
C58 C57 C59 F24 165.6(8) . . . . ?
C58 C57 C59 F23 -75.2(10) . . . . ?
C58 C57 C59 F22 47.4(11) . . . . ?
C79 C77 C78 F64 -39.2(13) . . . . ?
C79 C77 C78 F66 81.4(11) . . . . ?
C79 C77 C78 F65 -159.4(10) . . . . ?
C79 C77 C80 F71 -45.0(13) . . . . ?
C79 C77 C80 F72 -164.4(10) . . . . ?
C79 C77 C80 F70 79.4(12) . . . . ?
C7 C2 C1 Fe1 122.7(8) . . . . ?
C7 C2 C1 C5 -177.5(7) . . . . ?
C7 C2 C1 C6 -2.6(12) . . . . ?
C7 C2 C3 Fe1 -122.3(8) . . . . ?
C7 C2 C3 C4 177.5(7) . . . . ?
C7 C2 C3 C8 0.1(12) . . . . ?
C60 C57 C58 F20 -77.1(9) . . . . ?
C60 C57 C58 F21 163.5(8) . . . . ?
C60 C57 C58 F19 38.8(10) . . . . ?
C60 C57 C59 F24 46.7(11) . . . . ?
C60 C57 C59 F23 165.9(9) . . . . ?
C60 C57 C59 F22 -71.5(10) . . . . ?
C56 C53 C54 F11 -79.6(14) . . . . ?
C56 C53 C54 F12 161.3(10) . . . . ?
C56 C53 C54 F10 37.4(16) . . . . ?
C56 C53 C55 F14 162.0(10) . . . . ?
C56 C53 C55 F15 40.0(12) . . . . ?
C56 C53 C55 F13 -82.3(13) . . . . ?
C75 C73 C76 F62 -39.8(11) . . . . ?
C75 C73 C76 F61 79.5(11) . . . . ?
C75 C73 C76 F63 -158.0(9) . . . . ?
C75 C73 C74 F57 75.4(11) . . . . ?
C75 C73 C74 F56 -164.4(9) . . . . ?
C75 C73 C74 F55 -43.9(14) . . . . ?
C71 C69 C70 F48 74.2(11) . . . . ?
C71 C69 C70 F46 -46.6(11) . . . . ?
C71 C69 C70 F47 -163.3(9) . . . . ?
C71 C69 C72 F54 -160.9(11) . . . . ?
C71 C69 C72 F53 -41.6(12) . . . . ?
C71 C69 C72 F52 69.8(17) . . . . ?
C68 C65 C66 F38 -78.0(10) . . . . ?
C68 C65 C66 F39 165.8(8) . . . . ?
C68 C65 C66 F37 46.2(12) . . . . ?
C68 C65 C67 F42 45.6(10) . . . . ?
C68 C65 C67 F40 -80.1(11) . . . . ?
C68 C65 C67 F41 161.8(8) . . . . ?
C78 C77 C80 F71 -162.4(11) . . . . ?
C78 C77 C80 F72 78.2(12) . . . . ?
C78 C77 C80 F70 -38.1(14) . . . . ?
C59 C57 C58 F20 165.0(8) . . . . ?
C59 C57 C58 F21 45.6(10) . . . . ?
C59 C57 C58 F19 -79.1(10) . . . . ?
C59 C57 C60 F27 163.7(8) . . . . ?
C59 C57 C60 F26 -77.9(9) . . . . ?
C59 C57 C60 F25 43.6(11) . . . . ?
C54 C53 C56 F17 160.2(10) . . . . ?
C54 C53 C56 F16 -73.4(13) . . . . ?
C54 C53 C56 F18 46.7(14) . . . . ?
C54 C53 C55 F14 -78.9(12) . . . . ?
C54 C53 C55 F15 159.1(10) . . . . ?
C54 C53 C55 F13 36.8(15) . . . . ?
C80 C77 C78 F64 74.2(13) . . . . ?
C80 C77 C78 F66 -165.3(9) . . . . ?
C80 C77 C78 F65 -46.1(13) . . . . ?
C66 C65 C68 F44 162.5(9) . . . . ?
C66 C65 C68 F43 -76.1(11) . . . . ?
C66 C65 C68 F45 42.9(11) . . . . ?
C66 C65 C67 F42 164.2(8) . . . . ?
C66 C65 C67 F40 38.6(12) . . . . ?
C66 C65 C67 F41 -79.5(9) . . . . ?
C76 C73 C75 F60 -43.4(12) . . . . ?
C76 C73 C75 F59 80.5(12) . . . . ?
C76 C73 C75 F58 -162.0(8) . . . . ?
C76 C73 C74 F57 -165.0(9) . . . . ?
C76 C73 C74 F56 -44.8(12) . . . . ?
C76 C73 C74 F55 75.8(12) . . . . ?
C67 C65 C68 F44 -77.1(11) . . . . ?
C67 C65 C68 F43 44.3(12) . . . . ?
C67 C65 C68 F45 163.3(8) . . . . ?
C67 C65 C66 F38 162.5(8) . . . . ?
C67 C65 C66 F39 46.2(10) . . . . ?
C67 C65 C66 F37 -73.4(12) . . . . ?
C74 C73 C75 F60 76.5(13) . . . . ?
C74 C73 C75 F59 -159.6(10) . . . . ?
C74 C73 C75 F58 -42.1(12) . . . . ?
C74 C73 C76 F62 -160.4(8) . . . . ?
C74 C73 C76 F61 -41.0(12) . . . . ?
C74 C73 C76 F63 81.5(10) . . . . ?
C55 C53 C56 F17 -80.6(12) . . . . ?
C55 C53 C56 F16 45.8(13) . . . . ?
C55 C53 C56 F18 165.9(10) . . . . ?
C55 C53 C54 F11 163.6(12) . . . . ?
C55 C53 C54 F12 44.4(11) . . . . ?
C55 C53 C54 F10 -79.5(16) . . . . ?
C70 C69 C71 F51 -160.6(9) . . . . ?
C70 C69 C71 F50 -42.5(11) . . . . ?
C70 C69 C71 F49 84.0(11) . . . . ?
C70 C69 C72 F54 82.4(13) . . . . ?
C70 C69 C72 F53 -158.3(9) . . . . ?
C70 C69 C72 F52 -47.0(17) . . . . ?
C52A C49 C51A F5A 173.9(15) . . . . ?
C52A C49 C51A F6A 45.4(16) . . . . ?
C52A C49 C51A F4A -68.9(16) . . . . ?
C52A C49 C50A F3A 158.5(19) . . . . ?
C52A C49 C50A F2A -72.7(17) . . . . ?
C52A C49 C50A F1A 46(2) . . . . ?
C72 C69 C71 F51 80.6(11) . . . . ?
C72 C69 C71 F50 -161.4(9) . . . . ?
C72 C69 C71 F49 -34.9(13) . . . . ?
C72 C69 C70 F48 -164.1(10) . . . . ?
C72 C69 C70 F46 75.0(12) . . . . ?
C72 C69 C70 F47 -41.6(13) . . . . ?
C51A C49 C52A F8A -79.3(14) . . . . ?
C51A C49 C52A F7A 49.9(15) . . . . ?
C51A C49 C52A F9A 166.2(11) . . . . ?
C51A C49 C50A F3A 40(2) . . . . ?
C51A C49 C50A F2A 168.7(16) . . . . ?
C51A C49 C50A F1A -73(2) . . . . ?
C50A C49 C52A F8A 158.8(14) . . . . ?
C50A C49 C52A F7A -72.0(15) . . . . ?
C50A C49 C52A F9A 44.3(14) . . . . ?
C50A C49 C51A F5A -67.6(17) . . . . ?
C50A C49 C51A F6A 164.0(14) . . . . ?
C50A C49 C51A F4A 49.6(17) . . . . ?
C52B C49 C51B F6B 67.8(19) . . . . ?
C52B C49 C51B F5B -160(2) . . . . ?
C52B C49 C51B F4B -50(2) . . . . ?
C52B C49 C50B F1B 71.3(19) . . . . ?
C52B C49 C50B F3B -171.6(19) . . . . ?
C52B C49 C50B F2B -46(2) . . . . ?
C51B C49 C52B F8B -36.5(17) . . . . ?
C51B C49 C52B F9B -152.9(17) . . . . ?
C51B C49 C52B F7B 80.4(19) . . . . ?
C51B C49 C50B F1B -51.0(19) . . . . ?
C51B C49 C50B F3B 66(2) . . . . ?
C51B C49 C50B F2B -168.7(18) . . . . ?
C50B C49 C52B F8B -160.0(15) . . . . ?
C50B C49 C52B F9B 83.7(19) . . . . ?
C50B C49 C52B F7B -43(2) . . . . ?
C50B C49 C51B F6B -168.1(17) . . . . ?
C50B C49 C51B F5B -36(2) . . . . ?
C50B C49 C51B F4B 74(2) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5314(8) 63308 76990 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4686(8) 0 76990 nmt 0.0754 -0.9240 0.0201 -1.0754 -0.0755 -0.0193 0.0002
-0.0005 -1.0008
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
10.3512 16.8215 -1.0878 -0.9228 0.1709 0.3453
-10.3512 -16.8215 1.0878 0.9228 -0.1709 -0.3453
5.6668 16.6412 -26.4503 -0.1261 0.0275 0.9916
-22.3216 21.9640 -0.5395 0.1769 0.9580 0.2259
-15.4604 -4.0967 27.3550 0.0824 0.4709 -0.8783
-24.8604 8.3010 -0.8047 0.7242 0.6895 0.0090
-11.5055 -15.0618 -0.6397 0.9525 -0.1226 -0.2788
-0.4401 -13.8940 -16.3437 0.8577 -0.4649 0.2196
17.6960 -24.7955 -3.0199 0.1809 -0.9628 -0.2005
24.4507 -18.6463 -3.0501 -0.2815 -0.9572 -0.0674
