#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:04:18 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257570 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705295.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_7705295
loop_
_publ_author_name
'Kar, Aranya'
'Pradeep, Chullikkattil P.'
_publ_section_title
;
 Post-functionalization through covalent modification of organic counter
 ions: a stepwise and controlled approach for novel hybrid polyoxometalate
 materials.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12174
_journal_page_last               12179
_journal_paper_doi               10.1039/d0dt01410a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'Mo12 O40 Si, 4(C9 H11 O S), 2(C3 H7 N O)'
_chemical_formula_sum            'C42 H58 Mo12 N2 O46 S4 Si'
_chemical_formula_weight         2634.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-08-03
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2020-01-12 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                93.167(6)
_cell_angle_beta                 100.730(8)
_cell_angle_gamma                104.086(7)
_cell_formula_units_Z            2
_cell_length_a                   13.3411(13)
_cell_length_b                   14.4694(9)
_cell_length_c                   19.6679(17)
_cell_measurement_reflns_used    6568
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.1270
_cell_measurement_theta_min      1.8790
_cell_volume                     3597.9(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9840
_diffrn_measured_fraction_theta_max 0.8465
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  66.00   1.00   38.18    --   26.84 -77.00  90.00  118
  2  ω    -53.00  66.00   1.00   38.18    --   26.84 -77.00-150.00  119
  3  ω    -52.00  67.00   1.00   38.18    --   26.84 -77.00 -30.00  119
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0528140000
_diffrn_orient_matrix_UB_12      -0.0243992000
_diffrn_orient_matrix_UB_13      -0.0158083000
_diffrn_orient_matrix_UB_21      -0.0176030000
_diffrn_orient_matrix_UB_22      0.0171508000
_diffrn_orient_matrix_UB_23      0.0289119000
_diffrn_orient_matrix_UB_31      -0.0060617000
_diffrn_orient_matrix_UB_32      0.0411784000
_diffrn_orient_matrix_UB_33      -0.0166279000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19936
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         1.71
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.251
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (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_density_diffrn    2.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triclinic
_exptl_crystal_F_000             2764.000
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.068
_refine_diff_density_max         6.132
_refine_diff_density_min         -3.511
_refine_diff_density_rms         0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         15426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0990P)²+51.5737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2030
_refine_ls_wR_factor_ref         0.2349
_reflns_number_gt                11441
_reflns_number_total             15426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt01410a2.cif
_cod_data_source_block           ak_49_lt_cu
_cod_depositor_comments
'Adding full bibliography for 7705294--7705295.cif.'
_cod_database_code               7705295
_chemical_oxdiff_formula         'C84 H118 Mo24 N4 O92 S8 Si2 '
_reflns_odcompleteness_completeness 98.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.736
_oxdiff_exptl_absorpt_empirical_full_min 0.773
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.74677(7) 0.34706(6) 0.24311(5) 0.0241(2) Uani 1 1 d . . .
Mo2 Mo 0.60137(7) 0.20602(7) 0.09642(5) 0.0252(2) Uani 1 1 d . . .
Mo3 Mo 0.56994(7) 0.17103(6) 0.39953(5) 0.0236(2) Uani 1 1 d . . .
Mo4 Mo 0.33522(8) 0.06105(6) 0.09686(5) 0.0270(2) Uani 1 1 d . . .
Mo5 Mo 0.39233(8) -0.00399(6) 0.26074(5) 0.0272(2) Uani 1 1 d . . .
Mo6 Mo 0.20714(7) 0.12242(7) 0.22084(5) 0.0279(2) Uani 1 1 d . . .
Mo7 Mo 0.29283(7) 0.38285(6) 0.21810(5) 0.0243(2) Uani 1 1 d . . .
Mo8 Mo 0.66473(8) 0.10458(7) 0.24610(6) 0.0294(2) Uani 1 1 d . . .
Mo9 Mo 0.36340(8) 0.27475(7) 0.37869(5) 0.0287(2) Uani 1 1 d . . .
Mo10 Mo 0.61098(8) 0.40957(7) 0.37627(5) 0.0288(2) Uani 1 1 d . . .
Mo11 Mo 0.54561(9) 0.48076(7) 0.20110(6) 0.0325(2) Uani 1 1 d . . .
Mo12 Mo 0.37725(8) 0.31680(8) 0.07510(5) 0.0342(3) Uani 1 1 d . . .
Si13 Si 0.4758(2) 0.23933(18) 0.23465(14) 0.0198(6) Uani 1 1 d . . .
S15 S 0.3823(4) 0.6791(2) 0.39988(18) 0.0490(9) Uani 1 1 d . . .
O10 O 0.2109(7) 0.2426(6) 0.2004(4) 0.037(2) Uani 1 1 d . . .
O12 O 0.3450(7) 0.3413(6) -0.0069(4) 0.037(2) Uani 1 1 d . . .
O17 O 0.5123(7) 0.2823(6) 0.0725(5) 0.043(2) Uani 1 1 d . . .
O29 O 0.2793(8) 0.3625(7) 0.1146(5) 0.050(2) Uani 1 1 d . . .
O33 O 0.7196(8) 0.2997(6) 0.1427(5) 0.044(2) Uani 1 1 d . . .
O48 O 0.5813(7) 0.2294(6) 0.2131(4) 0.037(2) Uani 1 1 d . . .
N89 N 0.1725(10) -0.0856(9) 0.4182(7) 0.051(3) Uani 1 1 d . . .
O100 O 0.5358(7) 0.0240(7) 0.2368(5) 0.042(2) Uani 1 1 d . . .
S14 S 0.5829(3) 0.7815(2) 0.12744(15) 0.0332(6) Uani 1 1 d . . .
O3 O 0.7498(6) 0.0360(5) 0.2645(4) 0.0310(18) Uani 1 1 d . . .
O4 O 0.0822(6) 0.0785(6) 0.2288(4) 0.0337(19) Uani 1 1 d . . .
O5 O 0.3773(7) -0.1197(6) 0.2759(4) 0.037(2) Uani 1 1 d . . .
O6 O 0.8683(6) 0.4156(6) 0.2478(4) 0.038(2) Uani 1 1 d . . .
O7 O 0.3184(7) 0.1902(6) 0.0731(5) 0.043(2) Uani 1 1 d . . .
O8 O 0.6908(6) 0.4955(6) 0.4352(4) 0.0343(19) Uani 1 1 d . . .
O9 O 0.2940(7) 0.2992(6) 0.4359(4) 0.038(2) Uani 1 1 d . . .
O2 O 0.7770(8) 0.2322(6) 0.2627(5) 0.045(2) Uani 1 1 d . . .
O11 O 0.5942(7) 0.5990(5) 0.1998(5) 0.039(2) Uani 1 1 d . . .
O13 O 0.4965(6) 0.2647(6) 0.3183(4) 0.0317(18) Uani 1 1 d . . .
O14 O 0.6402(6) 0.2976(6) 0.4278(5) 0.044(2) Uani 1 1 d . . .
O16 O 0.4684(7) 0.1000(6) 0.0868(5) 0.038(2) Uani 1 1 d . . .
S18 S 0.8833(3) 0.2143(3) 0.0608(2) 0.0581(10) Uani 1 1 d . . .
O19 O 0.3842(7) 0.1391(6) 0.2113(4) 0.0366(19) Uani 1 1 d . . .
O1A O 0.2003(8) 0.0670(7) 0.1338(5) 0.044(2) Uani 1 1 d . . .
O1B O 0.4343(6) 0.3247(6) 0.1960(5) 0.037(2) Uani 1 1 d . . .
O1C O 0.4805(7) 0.4472(7) 0.1100(5) 0.045(2) Uani 1 1 d . . .
O1D O 0.4563(7) 0.0612(7) 0.3430(5) 0.045(2) Uani 1 1 d . . .
O1E O 0.2726(8) 0.1790(6) 0.3190(4) 0.041(2) Uani 1 1 d . . .
O1F O 0.6368(8) 0.1789(6) 0.0227(5) 0.048(2) Uani 1 1 d . . .
O1G O 0.6062(7) 0.1184(7) 0.4691(5) 0.050(3) Uani 1 1 d . . .
O1H O 0.3247(7) 0.3627(6) 0.3080(5) 0.043(2) Uani 1 1 d . . .
O1I O 0.2695(7) -0.0045(6) 0.0221(4) 0.039(2) Uani 1 1 d . . .
O1J O 0.1912(7) 0.4322(6) 0.2153(5) 0.049(3) Uani 1 1 d . . .
O1K O 0.7135(8) 0.3749(6) 0.3240(5) 0.043(2) Uani 1 1 d . . .
O1L O 0.4014(8) 0.4899(7) 0.2188(5) 0.050(3) Uani 1 1 d . . .
O1M O 0.4426(7) 0.2014(6) 0.4279(6) 0.047(2) Uani 1 1 d . . .
O1N O 0.3482(8) -0.0333(7) 0.1545(5) 0.046(2) Uani 1 1 d . . .
O1O O 0.6554(8) 0.4312(6) 0.2033(5) 0.042(2) Uani 1 1 d . . .
O1P O 0.6612(8) 0.1128(6) 0.1529(5) 0.049(3) Uani 1 1 d . . .
O1Q O 0.5669(8) 0.4709(7) 0.3045(5) 0.048(2) Uani 1 1 d . . .
O1R O 0.2552(8) 0.0080(7) 0.2571(4) 0.046(2) Uani 1 1 d . . .
O1S O 0.4892(7) 0.3884(6) 0.4120(6) 0.052(3) Uani 1 1 d . . .
O1T O 0.6510(7) 0.1483(6) 0.3399(5) 0.048(2) Uani 1 1 d . . .
C14 C 0.5745(11) 0.8942(9) 0.0948(7) 0.044(3) Uani 1 1 d . . .
H14A H 0.5515 0.8845 0.0451 0.066 Uiso 1 1 calc R . .
H14B H 0.6428 0.9391 0.1069 0.066 Uiso 1 1 calc R . .
H14C H 0.5250 0.9188 0.1151 0.066 Uiso 1 1 calc R . .
C4 C 0.4494(9) 0.7098(8) 0.1073(6) 0.028(2) Uani 1 1 d . . .
C7 C 0.4297(10) 0.6289(8) 0.0613(6) 0.036(3) Uani 1 1 d . . .
H7 H 0.4833 0.6135 0.0426 0.043 Uiso 1 1 calc R . .
C11 C 0.3282(10) 0.5721(9) 0.0440(7) 0.038(3) Uani 1 1 d . . .
H11 H 0.3126 0.5190 0.0113 0.045 Uiso 1 1 calc R . .
C1 C 0.6076(11) 0.8160(8) 0.2177(6) 0.039(3) Uani 1 1 d . . .
H1B H 0.6770 0.8587 0.2322 0.058 Uiso 1 1 calc R . .
H1D H 0.6033 0.7602 0.2424 0.058 Uiso 1 1 calc R . .
H1G H 0.5561 0.8480 0.2277 0.058 Uiso 1 1 calc R . .
C21 C 0.2485(10) 0.5909(9) 0.0736(8) 0.041(3) Uani 1 1 d . . .
C23 C 0.3691(12) 0.7319(9) 0.1368(7) 0.043(3) Uani 1 1 d . . .
H23 H 0.3832 0.7870 0.1673 0.052 Uiso 1 1 calc R . .
C13 C 0.5136(13) 0.7402(9) 0.3965(7) 0.048(4) Uani 1 1 d . . .
C17 C 0.5405(14) 0.8400(10) 0.4029(7) 0.053(4) Uani 1 1 d . . .
H17 H 0.4909 0.8725 0.4108 0.064 Uiso 1 1 calc R . .
C2 C 0.7126(14) 0.8423(11) 0.3868(7) 0.055(4) Uani 1 1 d . . .
C19 C 0.2696(12) 0.6716(10) 0.1202(8) 0.049(3) Uani 1 1 d . . .
H19 H 0.2162 0.6850 0.1403 0.058 Uiso 1 1 calc R . .
C3 C 0.6385(14) 0.8904(10) 0.3977(7) 0.052(4) Uani 1 1 d . . .
H3 H 0.6557 0.9570 0.4016 0.062 Uiso 1 1 calc R . .
C22 C 0.3884(16) 0.5609(11) 0.4203(8) 0.063(5) Uani 1 1 d . . .
H22A H 0.4113 0.5298 0.3839 0.094 Uiso 1 1 calc R . .
H22B H 0.3197 0.5245 0.4244 0.094 Uiso 1 1 calc R . .
H22C H 0.4375 0.5653 0.4635 0.094 Uiso 1 1 calc R . .
C28 C 0.3179(14) 0.6528(10) 0.3100(7) 0.053(4) Uani 1 1 d . . .
H28A H 0.3091 0.7109 0.2913 0.079 Uiso 1 1 calc R . .
H28B H 0.2500 0.6086 0.3059 0.079 Uiso 1 1 calc R . .
H28C H 0.3602 0.6248 0.2847 0.079 Uiso 1 1 calc R . .
C29 C 0.5908(15) 0.6919(11) 0.3853(8) 0.058(4) Uani 1 1 d . . .
H29 H 0.5742 0.6253 0.3812 0.070 Uiso 1 1 calc R . .
O20 O 0.0663(10) 0.5428(12) 0.0738(8) 0.094(5) Uani 1 1 d . . .
C25 C 0.1428(13) 0.5227(13) 0.0547(9) 0.061(4) Uani 1 1 d . . .
H25 H 0.1336 0.4646 0.0285 0.073 Uiso 1 1 calc R . .
C12 C 1.0565(12) 0.1826(11) 0.0097(8) 0.050(4) Uani 1 1 d . . .
H12 H 1.0959 0.1935 0.0550 0.060 Uiso 1 1 calc R . .
C5 C 0.9505(10) 0.1889(11) -0.0041(8) 0.044(3) Uani 1 1 d . . .
C6 C 0.8894(12) 0.1721(9) -0.0687(8) 0.047(3) Uani 1 1 d . . .
H6 H 0.8194 0.1750 -0.0763 0.056 Uiso 1 1 calc R . .
C24 C 0.8887(13) 0.1235(13) 0.1168(8) 0.063(5) Uani 1 1 d . . .
H24A H 0.8447 0.0633 0.0933 0.095 Uiso 1 1 calc R . .
H24B H 0.8641 0.1388 0.1578 0.095 Uiso 1 1 calc R . .
H24C H 0.9602 0.1189 0.1297 0.095 Uiso 1 1 calc R . .
C26 C 0.6891(14) 0.7428(12) 0.3807(9) 0.061(5) Uani 1 1 d . . .
H26 H 0.7399 0.7113 0.3735 0.073 Uiso 1 1 calc R . .
C10 C 1.0397(10) 0.1436(9) -0.1117(7) 0.037(3) Uani 1 1 d . . .
C8 C 1.1005(10) 0.1600(10) -0.0456(7) 0.041(3) Uani 1 1 d . . .
H8 H 1.1701 0.1559 -0.0380 0.049 Uiso 1 1 calc R . .
C9 C 0.9348(11) 0.1505(9) -0.1233(8) 0.047(4) Uani 1 1 d . . .
H9 H 0.8951 0.1404 -0.1685 0.057 Uiso 1 1 calc R . .
O25 O 0.8864(13) 0.8628(13) 0.3642(10) 0.117(6) Uani 1 1 d . . .
C15 C 0.9741(14) 0.306(2) 0.1083(9) 0.128(12) Uani 1 1 d . . .
H15A H 1.0308 0.2827 0.1332 0.192 Uiso 1 1 calc R . .
H15B H 0.9431 0.3353 0.1409 0.192 Uiso 1 1 calc R . .
H15C H 1.0011 0.3514 0.0784 0.192 Uiso 1 1 calc R . .
C16 C 0.8177(17) 0.8996(16) 0.3763(9) 0.078(6) Uani 1 1 d . . .
H16 H 0.8310 0.9660 0.3792 0.093 Uiso 1 1 calc R . .
O15 O 1.1764(10) 0.1151(9) -0.1648(6) 0.067(3) Uani 1 1 d . . .
C18 C 0.2539(13) 0.0030(11) 0.4311(8) 0.057(4) Uani 1 1 d . . .
H18A H 0.2331 0.0493 0.4584 0.085 Uiso 1 1 calc R . .
H18B H 0.2644 0.0266 0.3875 0.085 Uiso 1 1 calc R . .
H18C H 0.3185 -0.0078 0.4558 0.085 Uiso 1 1 calc R . .
C1A C 1.0866(13) 0.1217(11) -0.1718(8) 0.052(4) Uani 1 1 d . . .
H1A H 1.0452 0.1128 -0.2164 0.062 Uiso 1 1 calc R . .
C1B C 0.1069(14) -0.1090(12) 0.4613(9) 0.061(5) Uani 1 1 d . . .
H1BA H 0.0538 -0.1659 0.4495 0.074 Uiso 1 1 calc R . .
O28 O 0.1114(15) -0.0619(13) 0.5143(10) 0.145(9) Uani 1 1 d . . .
C30 C 0.170(2) -0.1521(18) 0.3618(14) 0.143(13) Uani 1 1 d . . .
H30A H 0.1497 -0.1268 0.3187 0.215 Uiso 1 1 calc R . .
H30B H 0.1193 -0.2113 0.3638 0.215 Uiso 1 1 calc R . .
H30C H 0.2384 -0.1633 0.3648 0.215 Uiso 1 1 calc R . .
C1C C 0.8759(10) 0.3568(10) 0.4987(7) 0.040(3) Uani 1 1 d . . .
H1C H 0.8109 0.3684 0.5008 0.048 Uiso 1 1 calc R . .
C1D C 0.9842(13) 0.2829(10) 0.4422(7) 0.046(3) Uani 1 1 d . . .
C1E C 1.0734(13) 0.3274(11) 0.4900(8) 0.053(4) Uani 1 1 d . . .
H1E H 1.1386 0.3182 0.4857 0.064 Uiso 1 1 calc R . .
C1F C 0.8856(11) 0.2971(10) 0.4455(7) 0.044(3) Uani 1 1 d . . .
H1F H 0.8266 0.2661 0.4116 0.053 Uiso 1 1 calc R . .
C1G C 0.9650(9) 0.3999(8) 0.5495(6) 0.030(2) Uani 1 1 d . . .
C1H C 1.0644(10) 0.3880(10) 0.5464(7) 0.043(3) Uani 1 1 d . . .
H1H H 1.1234 0.4189 0.5803 0.052 Uiso 1 1 calc R . .
O1 O 0.8713(13) 0.4817(10) 0.6121(7) 0.086(4) Uani 1 1 d . . .
C1I C 0.9548(16) 0.4663(11) 0.6061(8) 0.058(4) Uani 1 1 d . . .
H1I H 1.0152 0.4977 0.6387 0.070 Uiso 1 1 calc R . .
S1 S 0.9757(3) 0.1995(3) 0.3677(2) 0.0532(9) Uani 1 1 d . . .
C1J C 1.0504(12) 0.2826(11) 0.3168(7) 0.049(3) Uani 1 1 d . . .
H1JA H 1.0112 0.3275 0.3008 0.073 Uiso 1 1 calc R . .
H1JB H 1.0619 0.2472 0.2775 0.073 Uiso 1 1 calc R . .
H1JC H 1.1172 0.3165 0.3454 0.073 Uiso 1 1 calc R . .
C1K C 1.0604(15) 0.1276(12) 0.3995(10) 0.067(5) Uani 1 1 d . . .
H1KA H 1.1296 0.1679 0.4193 0.100 Uiso 1 1 calc R . .
H1KB H 1.0646 0.0844 0.3620 0.100 Uiso 1 1 calc R . .
H1KC H 1.0330 0.0916 0.4346 0.100 Uiso 1 1 calc R . .
C1L C 0.1599(15) 0.3991(15) -0.1350(10) 0.083(6) Uani 1 1 d . . .
H1LA H 0.1997 0.3543 -0.1199 0.124 Uiso 1 1 calc R . .
H1LB H 0.1163 0.4069 -0.1026 0.124 Uiso 1 1 calc R . .
H1LC H 0.2075 0.4598 -0.1375 0.124 Uiso 1 1 calc R . .
N7 N 0.0947(10) 0.3640(9) -0.2024(7) 0.056(3) Uani 1 1 d . . .
C1M C 0.1438(13) 0.3402(12) -0.2575(10) 0.065(5) Uani 1 1 d . . .
H1MA H 0.1929 0.3966 -0.2663 0.097 Uiso 1 1 calc R . .
H1MB H 0.0908 0.3154 -0.2989 0.097 Uiso 1 1 calc R . .
H1MC H 0.1808 0.2926 -0.2442 0.097 Uiso 1 1 calc R . .
C1N C -0.0061(15) 0.3685(14) -0.2170(11) 0.075(5) Uani 1 1 d . . .
H1N H -0.0343 0.3913 -0.1817 0.090 Uiso 1 1 calc R . .
O18 O -0.0643(12) 0.3432(12) -0.2767(11) 0.125(7) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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 -16 18 0.0437
14 2 12 0.0585
3 16 -17 0.0301
18 -2 -13 0.0492
16 -10 8 0.0407
-4 16 16 0.1005
-15 16 8 0.0783
-19 8 2 0.0463
-11 9 -18 0.0406
-2 1 -26 0.0631
-4 17 -16 0.0364
-16 -6 6 0.0338
16 6 -6 0.0338
-13 15 -10 0.0405
-3 -17 14 0.0484
0 10 22 0.1099
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
O33 Mo1 O48 70.9(3) . . ?
O33 Mo1 O1O 80.5(4) . . ?
O6 Mo1 O33 96.6(4) . . ?
O6 Mo1 O48 166.3(4) . . ?
O6 Mo1 O2 100.1(4) . . ?
O6 Mo1 O1K 105.4(4) . . ?
O6 Mo1 O1O 102.6(4) . . ?
O2 Mo1 O33 87.5(4) . . ?
O2 Mo1 O48 74.6(4) . . ?
O2 Mo1 O1O 155.4(4) . . ?
O1K Mo1 O33 156.4(4) . . ?
O1K Mo1 O48 87.9(4) . . ?
O1K Mo1 O2 97.0(4) . . ?
O1K Mo1 O1O 86.1(4) . . ?
O1O Mo1 O48 81.2(4) . . ?
O17 Mo2 O33 98.8(4) . . ?
O17 Mo2 O48 88.2(4) . . ?
O17 Mo2 O16 85.1(4) . . ?
O17 Mo2 O1P 155.7(5) . . ?
O33 Mo2 O48 73.3(4) . . ?
O33 Mo2 O16 156.5(4) . . ?
O33 Mo2 O1P 86.6(4) . . ?
O16 Mo2 O48 83.8(3) . . ?
O1F Mo2 O17 104.4(5) . . ?
O1F Mo2 O33 101.9(5) . . ?
O1F Mo2 O48 167.1(4) . . ?
O1F Mo2 O16 99.4(4) . . ?
O1F Mo2 O1P 97.5(5) . . ?
O1P Mo2 O48 70.6(4) . . ?
O1P Mo2 O16 81.0(3) . . ?
O14 Mo3 O13 72.7(3) . . ?
O14 Mo3 O1D 156.1(4) . . ?
O14 Mo3 O1M 87.1(4) . . ?
O1D Mo3 O13 83.8(4) . . ?
O1D Mo3 O1M 80.9(4) . . ?
O1G Mo3 O13 165.7(4) . . ?
O1G Mo3 O14 101.9(5) . . ?
O1G Mo3 O1D 100.0(5) . . ?
O1G Mo3 O1M 96.7(5) . . ?
O1G Mo3 O1T 105.3(5) . . ?
O1M Mo3 O13 70.2(3) . . ?
O1T Mo3 O13 88.7(4) . . ?
O1T Mo3 O14 97.4(4) . . ?
O1T Mo3 O1D 86.0(4) . . ?
O1T Mo3 O1M 156.1(4) . . ?
O7 Mo4 O19 82.4(4) . . ?
O7 Mo4 O1A 78.3(4) . . ?
O16 Mo4 O7 87.6(4) . . ?
O16 Mo4 O19 90.0(4) . . ?
O16 Mo4 O1A 157.0(4) . . ?
O16 Mo4 O1N 99.4(4) . . ?
O1A Mo4 O19 70.4(3) . . ?
O1I Mo4 O7 99.5(4) . . ?
O1I Mo4 O16 105.2(4) . . ?
O1I Mo4 O19 164.7(4) . . ?
O1I Mo4 O1A 95.0(4) . . ?
O1I Mo4 O1N 101.1(4) . . ?
O1N Mo4 O7 155.6(4) . . ?
O1N Mo4 O19 74.2(4) . . ?
O1N Mo4 O1A 87.0(4) . . ?
O100 Mo5 O19 83.3(4) . . ?
O100 Mo5 O1N 80.6(4) . . ?
O5 Mo5 O100 99.8(4) . . ?
O5 Mo5 O19 164.9(4) . . ?
O5 Mo5 O1D 104.0(4) . . ?
O5 Mo5 O1N 94.8(4) . . ?
O5 Mo5 O1R 100.8(4) . . ?
O1D Mo5 O100 86.5(4) . . ?
O1D Mo5 O19 90.9(4) . . ?
O1D Mo5 O1N 158.8(4) . . ?
O1D Mo5 O1R 100.1(4) . . ?
O1N Mo5 O19 71.0(3) . . ?
O1R Mo5 O100 156.1(4) . . ?
O1R Mo5 O19 73.6(4) . . ?
O1R Mo5 O1N 85.7(4) . . ?
O10 Mo6 O19 92.5(4) . . ?
O10 Mo6 O1A 98.9(4) . . ?
O10 Mo6 O1E 87.0(3) . . ?
O10 Mo6 O1R 160.6(4) . . ?
O4 Mo6 O10 103.3(4) . . ?
O4 Mo6 O19 163.9(4) . . ?
O4 Mo6 O1A 99.9(4) . . ?
O4 Mo6 O1E 99.8(4) . . ?
O4 Mo6 O1R 94.0(4) . . ?
O1A Mo6 O19 74.6(4) . . ?
O1A Mo6 O1E 157.5(4) . . ?
O1A Mo6 O1R 86.4(4) . . ?
O1E Mo6 O19 83.4(4) . . ?
O1E Mo6 O1R 81.5(4) . . ?
O1R Mo6 O19 70.8(3) . . ?
O10 Mo7 O1B 84.3(3) . . ?
O29 Mo7 O10 80.5(4) . . ?
O29 Mo7 O1B 71.6(4) . . ?
O1H Mo7 O10 86.5(3) . . ?
O1H Mo7 O29 158.4(4) . . ?
O1H Mo7 O1B 90.2(4) . . ?
O1H Mo7 O1L 98.6(4) . . ?
O1J Mo7 O10 98.8(4) . . ?
O1J Mo7 O29 96.1(5) . . ?
O1J Mo7 O1B 166.7(4) . . ?
O1J Mo7 O1H 102.9(5) . . ?
O1J Mo7 O1L 100.8(5) . . ?
O1L Mo7 O10 158.0(4) . . ?
O1L Mo7 O29 87.7(4) . . ?
O1L Mo7 O1B 74.4(4) . . ?
O100 Mo8 O48 88.7(4) . . ?
O100 Mo8 O2 157.7(4) . . ?
O100 Mo8 O1P 96.8(4) . . ?
O100 Mo8 O1T 87.4(4) . . ?
O3 Mo8 O48 165.6(4) . . ?
O3 Mo8 O100 105.1(4) . . ?
O3 Mo8 O2 95.9(4) . . ?
O3 Mo8 O1P 101.0(4) . . ?
O3 Mo8 O1T 101.7(4) . . ?
O2 Mo8 O48 71.2(3) . . ?
O1P Mo8 O48 72.7(4) . . ?
O1P Mo8 O2 86.5(4) . . ?
O1P Mo8 O1T 154.9(4) . . ?
O1T Mo8 O48 82.7(4) . . ?
O1T Mo8 O2 80.8(4) . . ?
O9 Mo9 O13 165.7(4) . . ?
O9 Mo9 O1E 104.3(4) . . ?
O9 Mo9 O1H 98.4(4) . . ?
O9 Mo9 O1M 101.3(4) . . ?
O9 Mo9 O1S 96.2(5) . . ?
O1E Mo9 O13 89.7(4) . . ?
O1E Mo9 O1H 86.1(4) . . ?
O1E Mo9 O1M 97.7(4) . . ?
O1E Mo9 O1S 157.5(4) . . ?
O1H Mo9 O13 85.1(4) . . ?
O1H Mo9 O1S 81.8(4) . . ?
O1M Mo9 O13 73.6(4) . . ?
O1M Mo9 O1H 158.3(4) . . ?
O1M Mo9 O1S 87.1(4) . . ?
O1S Mo9 O13 70.5(4) . . ?
O8 Mo10 O13 164.9(4) . . ?
O8 Mo10 O14 96.3(4) . . ?
O8 Mo10 O1K 101.0(4) . . ?
O8 Mo10 O1Q 104.9(4) . . ?
O8 Mo10 O1S 100.2(4) . . ?
O14 Mo10 O13 70.2(3) . . ?
O1K Mo10 O13 84.0(3) . . ?
O1K Mo10 O14 80.9(4) . . ?
O1Q Mo10 O13 89.4(4) . . ?
O1Q Mo10 O14 157.7(4) . . ?
O1Q Mo10 O1K 88.5(4) . . ?
O1Q Mo10 O1S 97.1(4) . . ?
O1S Mo10 O13 72.7(4) . . ?
O1S Mo10 O14 85.5(4) . . ?
O1S Mo10 O1K 155.9(4) . . ?
O11 Mo11 O1B 165.0(4) . . ?
O11 Mo11 O1C 100.0(4) . . ?
O11 Mo11 O1L 95.6(4) . . ?
O11 Mo11 O1O 105.1(4) . . ?
O11 Mo11 O1Q 101.0(4) . . ?
O1C Mo11 O1B 74.2(4) . . ?
O1C Mo11 O1L 86.6(4) . . ?
O1C Mo11 O1Q 155.8(4) . . ?
O1L Mo11 O1B 70.5(3) . . ?
O1O Mo11 O1B 89.6(4) . . ?
O1O Mo11 O1C 99.8(4) . . ?
O1O Mo11 O1L 156.8(4) . . ?
O1O Mo11 O1Q 86.3(4) . . ?
O1Q Mo11 O1B 82.5(4) . . ?
O1Q Mo11 O1L 79.4(4) . . ?
O12 Mo12 O17 100.1(4) . . ?
O12 Mo12 O29 100.3(4) . . ?
O12 Mo12 O7 104.9(4) . . ?
O12 Mo12 O1B 165.5(4) . . ?
O12 Mo12 O1C 95.5(4) . . ?
O17 Mo12 O1B 83.7(4) . . ?
O17 Mo12 O1C 80.8(4) . . ?
O29 Mo12 O17 156.9(4) . . ?
O29 Mo12 O1B 73.9(4) . . ?
O29 Mo12 O1C 86.7(4) . . ?
O7 Mo12 O17 86.7(4) . . ?
O7 Mo12 O29 98.3(4) . . ?
O7 Mo12 O1B 89.2(4) . . ?
O7 Mo12 O1C 157.6(4) . . ?
O1C Mo12 O1B 71.1(3) . . ?
O48 Si13 O13 109.7(4) . . ?
O48 Si13 O19 109.9(5) . . ?
O48 Si13 O1B 110.3(5) . . ?
O13 Si13 O19 109.4(4) . . ?
O13 Si13 O1B 109.1(4) . . ?
O19 Si13 O1B 108.4(4) . . ?
C13 S15 C22 105.3(8) . . ?
C13 S15 C28 103.2(7) . . ?
C28 S15 C22 99.8(7) . . ?
Mo6 O10 Mo7 146.5(5) . . ?
Mo2 O17 Mo12 150.2(5) . . ?
Mo12 O29 Mo7 121.9(5) . . ?
Mo2 O33 Mo1 124.5(5) . . ?
Mo1 O48 Mo8 91.2(3) . . ?
Mo2 O48 Mo1 91.3(3) . . ?
Mo2 O48 Mo8 91.5(3) . . ?
Si13 O48 Mo1 125.2(5) . . ?
Si13 O48 Mo2 124.4(5) . . ?
Si13 O48 Mo8 123.5(4) . . ?
C1B N89 C18 121.3(14) . . ?
C1B N89 C30 120.0(15) . . ?
C30 N89 C18 118.4(14) . . ?
Mo8 O100 Mo5 148.5(5) . . ?
C4 S14 C14 104.0(6) . . ?
C1 S14 C14 99.8(6) . . ?
C1 S14 C4 104.3(6) . . ?
Mo12 O7 Mo4 148.5(5) . . ?
Mo1 O2 Mo8 123.1(5) . . ?
Mo9 O13 Mo3 92.8(3) . . ?
Mo9 O13 Mo10 93.2(3) . . ?
Mo10 O13 Mo3 92.9(3) . . ?
Si13 O13 Mo3 123.2(4) . . ?
Si13 O13 Mo9 123.8(4) . . ?
Si13 O13 Mo10 122.4(4) . . ?
Mo3 O14 Mo10 124.3(5) . . ?
Mo4 O16 Mo2 149.5(5) . . ?
C5 S18 C24 104.9(8) . . ?
C15 S18 C5 100.4(8) . . ?
C15 S18 C24 100.4(11) . . ?
Mo5 O19 Mo4 92.6(3) . . ?
Mo5 O19 Mo6 93.1(3) . . ?
Mo6 O19 Mo4 92.9(3) . . ?
Si13 O19 Mo4 123.5(5) . . ?
Si13 O19 Mo5 123.2(4) . . ?
Si13 O19 Mo6 122.9(4) . . ?
Mo6 O1A Mo4 122.1(5) . . ?
Mo7 O1B Mo11 92.8(3) . . ?
Mo7 O1B Mo12 92.6(3) . . ?
Mo12 O1B Mo11 92.1(3) . . ?
Si13 O1B Mo7 125.2(5) . . ?
Si13 O1B Mo11 122.0(4) . . ?
Si13 O1B Mo12 123.2(5) . . ?
Mo11 O1C Mo12 122.6(5) . . ?
Mo5 O1D Mo3 149.2(6) . . ?
Mo9 O1E Mo6 149.2(5) . . ?
Mo7 O1H Mo9 148.3(5) . . ?
Mo1 O1K Mo10 149.3(5) . . ?
Mo7 O1L Mo11 122.3(6) . . ?
Mo9 O1M Mo3 123.4(6) . . ?
Mo4 O1N Mo5 122.1(5) . . ?
Mo11 O1O Mo1 151.7(5) . . ?
Mo8 O1P Mo2 125.3(5) . . ?
Mo10 O1Q Mo11 147.8(5) . . ?
Mo5 O1R Mo6 122.4(5) . . ?
Mo10 O1S Mo9 123.6(6) . . ?
Mo3 O1T Mo8 150.2(5) . . ?
C7 C4 S14 115.7(9) . . ?
C7 C4 C23 121.1(12) . . ?
C23 C4 S14 123.2(9) . . ?
C11 C7 C4 117.7(12) . . ?
C7 C11 C21 122.2(12) . . ?
C11 C21 C19 119.5(13) . . ?
C11 C21 C25 118.4(14) . . ?
C19 C21 C25 122.1(14) . . ?
C19 C23 C4 119.4(12) . . ?
C17 C13 S15 118.2(12) . . ?
C17 C13 C29 118.9(17) . . ?
C29 C13 S15 122.9(12) . . ?
C3 C17 C13 120.7(15) . . ?
C3 C2 C26 121.3(17) . . ?
C3 C2 C16 118.5(15) . . ?
C26 C2 C16 120.1(17) . . ?
C23 C19 C21 120.0(14) . . ?
C17 C3 C2 119.8(14) . . ?
C26 C29 C13 120.1(15) . . ?
O20 C25 C21 120.2(17) . . ?
C8 C12 C5 118.8(13) . . ?
C12 C5 S18 123.9(12) . . ?
C6 C5 S18 113.2(11) . . ?
C6 C5 C12 122.9(14) . . ?
C5 C6 C9 117.6(14) . . ?
C29 C26 C2 119.2(16) . . ?
C8 C10 C9 120.4(13) . . ?
C8 C10 C1A 119.7(12) . . ?
C9 C10 C1A 119.8(13) . . ?
C10 C8 C12 119.0(12) . . ?
C6 C9 C10 121.3(13) . . ?
O25 C16 C2 123(2) . . ?
O15 C1A C10 122.5(14) . . ?
O28 C1B N89 124.4(17) . . ?
C1F C1C C1G 118.7(12) . . ?
C1E C1D C1F 122.6(14) . . ?
C1E C1D S1 126.3(12) . . ?
C1F C1D S1 111.1(11) . . ?
C1D C1E C1H 118.5(14) . . ?
C1C C1F C1D 119.7(13) . . ?
C1C C1G C1H 122.4(11) . . ?
C1C C1G C1I 118.6(13) . . ?
C1H C1G C1I 118.9(12) . . ?
C1G C1H C1E 118.1(12) . . ?
O1 C1I C1G 123.1(16) . . ?
C1D S1 C1J 98.9(7) . . ?
C1K S1 C1D 104.3(8) . . ?
C1K S1 C1J 104.8(8) . . ?
C1L N7 C1M 118.4(15) . . ?
C1N N7 C1L 120.9(18) . . ?
C1N N7 C1M 119.7(15) . . ?
O18 C1N N7 123(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
Mo1 O33 1.990(9) . ?
Mo1 O48 2.386(9) . ?
Mo1 O6 1.666(8) . ?
Mo1 O2 1.847(9) . ?
Mo1 O1K 1.781(9) . ?
Mo1 O1O 2.013(8) . ?
Mo2 O17 1.827(8) . ?
Mo2 O33 1.855(9) . ?
Mo2 O48 2.375(9) . ?
Mo2 O16 2.014(8) . ?
Mo2 O1F 1.661(9) . ?
Mo2 O1P 2.012(9) . ?
Mo3 O13 2.378(8) . ?
Mo3 O14 1.843(9) . ?
Mo3 O1D 2.015(8) . ?
Mo3 O1G 1.653(9) . ?
Mo3 O1M 2.019(10) . ?
Mo3 O1T 1.805(11) . ?
Mo4 O7 2.005(8) . ?
Mo4 O16 1.780(9) . ?
Mo4 O19 2.362(9) . ?
Mo4 O1A 2.081(9) . ?
Mo4 O1I 1.671(8) . ?
Mo4 O1N 1.842(9) . ?
Mo5 O100 2.007(9) . ?
Mo5 O5 1.687(8) . ?
Mo5 O19 2.352(8) . ?
Mo5 O1D 1.779(8) . ?
Mo5 O1N 2.053(9) . ?
Mo5 O1R 1.868(10) . ?
Mo6 O10 1.798(8) . ?
Mo6 O4 1.673(8) . ?
Mo6 O19 2.359(9) . ?
Mo6 O1A 1.826(9) . ?
Mo6 O1E 2.002(8) . ?
Mo6 O1R 2.034(9) . ?
Mo7 O10 2.033(8) . ?
Mo7 O29 2.009(10) . ?
Mo7 O1B 2.345(8) . ?
Mo7 O1H 1.796(9) . ?
Mo7 O1J 1.673(9) . ?
Mo7 O1L 1.843(9) . ?
Mo8 O48 2.399(9) . ?
Mo8 O100 1.798(8) . ?
Mo8 O3 1.685(7) . ?
Mo8 O2 2.041(9) . ?
Mo8 O1P 1.837(10) . ?
Mo8 O1T 1.972(10) . ?
Mo9 O9 1.659(9) . ?
Mo9 O13 2.340(8) . ?
Mo9 O1E 1.800(9) . ?
Mo9 O1H 2.018(9) . ?
Mo9 O1M 1.859(9) . ?
Mo9 O1S 2.019(9) . ?
Mo10 O8 1.661(8) . ?
Mo10 O13 2.357(8) . ?
Mo10 O14 2.036(9) . ?
Mo10 O1K 1.995(10) . ?
Mo10 O1Q 1.792(9) . ?
Mo10 O1S 1.853(11) . ?
Mo11 O11 1.678(7) . ?
Mo11 O1B 2.367(8) . ?
Mo11 O1C 1.822(9) . ?
Mo11 O1L 2.051(10) . ?
Mo11 O1O 1.776(8) . ?
Mo11 O1Q 2.018(10) . ?
Mo12 O12 1.670(8) . ?
Mo12 O17 1.992(9) . ?
Mo12 O29 1.869(11) . ?
Mo12 O7 1.804(8) . ?
Mo12 O1B 2.345(9) . ?
Mo12 O1C 2.041(9) . ?
Si13 O48 1.580(9) . ?
Si13 O13 1.622(8) . ?
Si13 O19 1.632(9) . ?
Si13 O1B 1.640(9) . ?
S15 C13 1.775(18) . ?
S15 C22 1.796(14) . ?
S15 C28 1.791(13) . ?
N89 C18 1.440(18) . ?
N89 C1B 1.329(17) . ?
N89 C30 1.42(3) . ?
S14 C14 1.806(13) . ?
S14 C4 1.788(12) . ?
S14 C1 1.765(12) . ?
S18 C5 1.763(14) . ?
S18 C24 1.766(16) . ?
S18 C15 1.66(2) . ?
C4 C7 1.380(16) . ?
C4 C23 1.401(17) . ?
C7 C11 1.372(18) . ?
C11 C21 1.376(19) . ?
C21 C19 1.38(2) . ?
C21 C25 1.48(2) . ?
C23 C19 1.37(2) . ?
C13 C17 1.393(19) . ?
C13 C29 1.42(2) . ?
C17 C3 1.36(2) . ?
C2 C3 1.38(2) . ?
C2 C26 1.39(2) . ?
C2 C16 1.50(3) . ?
C29 C26 1.36(2) . ?
O20 C25 1.24(2) . ?
C12 C5 1.416(19) . ?
C12 C8 1.388(19) . ?
C5 C6 1.35(2) . ?
C6 C9 1.38(2) . ?
C10 C8 1.373(18) . ?
C10 C9 1.405(19) . ?
C10 C1A 1.49(2) . ?
O25 C16 1.22(2) . ?
O15 C1A 1.208(19) . ?
C1B O28 1.20(2) . ?
C1C C1F 1.364(18) . ?
C1C C1G 1.389(16) . ?
C1D C1E 1.36(2) . ?
C1D C1F 1.39(2) . ?
C1D S1 1.814(15) . ?
C1E C1H 1.42(2) . ?
C1G C1H 1.391(18) . ?
C1G C1I 1.478(19) . ?
O1 C1I 1.21(2) . ?
S1 C1J 1.834(14) . ?
S1 C1K 1.770(17) . ?
C1L N7 1.43(2) . ?
N7 C1M 1.43(2) . ?
N7 C1N 1.34(2) . ?
C1N O18 1.26(2) . ?
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
0.9946 -15.9995 18.0032 0.0532 0.2286 -0.9642
13.9974 1.9993 12.0030 -0.9778 0.1349 -0.2021
3.0053 15.9992 -17.0032 -0.2803 -0.2701 0.9233
18.0047 -2.0026 -13.0052 -0.6964 -0.7273 0.0246
15.9984 -10.0015 8.0001 -0.7274 -0.2219 -0.6418
-4.0046 16.0017 16.0071 -0.4320 0.8077 0.4170
-15.0029 16.0024 8.0054 0.2754 0.7700 0.6168
-19.0015 8.0023 2.0028 0.7766 0.5296 0.4114
-10.9953 9.0004 -18.0035 0.6457 -0.1726 0.7366
-1.9926 0.9988 -26.0075 0.4920 -0.6997 0.4857
-3.9953 17.0000 -16.0023 0.0492 -0.1008 0.9903
-16.0027 -5.9982 6.0020 0.8966 0.3524 -0.2498
16.0027 5.9982 -6.0020 -0.8966 -0.3524 0.2498
-12.9976 15.0012 -10.0002 0.4785 0.1970 0.8628
-3.0045 -16.9994 14.0021 0.3521 0.1662 -0.9146
-0.0062 10.0015 22.0079 -0.5916 0.8079 0.0459
