#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:04:18 +0200 (mar 06 de oct de 2020) $
#$Revision: 257570 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/52/7705294.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_7705294
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         'O40 Si W12, 4(C9 H11 O S), 2(C3 H7 N O)'
_chemical_formula_sum            'C42 H58 N2 O46 S4 Si W12'
_chemical_formula_weight         3689.43
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-11-06
_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                92.730(4)
_cell_angle_beta                 101.278(5)
_cell_angle_gamma                104.065(5)
_cell_formula_units_Z            2
_cell_length_a                   13.3509(8)
_cell_length_b                   14.4698(7)
_cell_length_c                   19.8148(11)
_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                     3623.2(4)
_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
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_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  0.0360
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19311
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.72
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    19.193
_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    3.382
_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         4.017
_refine_diff_density_min         -4.125
_refine_diff_density_rms         0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     966
_refine_ls_number_reflns         14724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0602
_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)+(0.0735P)²+21.3553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1625
_reflns_number_gt                10869
_reflns_number_total             14724
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt01410a2.cif
_cod_data_source_block           ak_47a_lt_cu
_cod_depositor_comments
'Adding full bibliography for 7705294--7705295.cif.'
_cod_original_cell_volume        3623.2(3)
_cod_database_code               7705294
_chemical_oxdiff_formula         'C84 H118 Mo24 N4 O92 S8 Si2 '
_reflns_odcompleteness_completeness 98.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C17(H17), C28(H28), C29(H29), C16(H16), C20(H20), C26(H26), C2(H2),
 C32(H32), C36(H36), C37(H37), C39(H39), C3(H3), C5(H5), C22(H22), C6(H6),
 C7(H7), C8(H8), C11(H11), C12(H12), C1D(H1D), C1G(H1G)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C40(H40A,H40B,
 H40C), C4(H4A,H4B,H4C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C1A(H1AA,
 H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C1F(H1FA,H1FB,H1FC),
 C1E(H1EA,H1EB,H1EC)
;
_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 1.736
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
W1 W 0.05238(5) 0.16387(4) 0.90073(3) 0.02151(14) Uani 1 d . . .
W2 W 0.24195(5) 0.35026(4) 0.73848(3) 0.02223(15) Uani 1 d . . .
W3 W -0.21475(5) 0.37833(4) 0.71167(3) 0.02208(15) Uani 1 d . . .
W4 W -0.10670(5) -0.00494(4) 0.75507(3) 0.02314(15) Uani 1 d . . .
W5 W 0.11902(5) 0.40250(4) 0.87902(3) 0.02457(15) Uani 1 d . . .
W6 W 0.09591(5) 0.19503(4) 0.59950(3) 0.02305(15) Uani 1 d . . .
W7 W -0.29270(5) 0.12222(5) 0.72794(3) 0.02439(15) Uani 1 d . . .
W8 W 0.04148(6) 0.48539(4) 0.71041(4) 0.02969(17) Uani 1 d . . .
W9 W -0.13684(5) 0.28731(4) 0.87760(3) 0.02468(15) Uani 1 d . . .
W10 W 0.16799(5) 0.11138(4) 0.75554(4) 0.02646(16) Uani 1 d . . .
W11 W -0.17729(5) 0.07040(4) 0.59612(3) 0.02472(15) Uani 1 d . . .
W12 W -0.10896(6) 0.32582(5) 0.57621(3) 0.03158(17) Uani 1 d . . .
Si13 Si -0.0265(2) 0.2407(2) 0.73605(16) 0.0056(6) Uani 1 d . . .
O18 O 0.0899(10) 0.1101(8) 0.9712(6) 0.039(3) Uani 1 d . . .
O21 O -0.1255(10) -0.1228(7) 0.7718(6) 0.034(3) Uani 1 d . . .
O22 O 0.0931(9) 0.6053(7) 0.7088(7) 0.038(3) Uani 1 d . . .
O23 O -0.4215(9) 0.0803(8) 0.7320(6) 0.035(3) Uani 1 d . . .
O25 O -0.1445(10) 0.3505(8) 0.4935(6) 0.037(3) Uani 1 d . . .
O26 O -0.2409(9) 0.0025(8) 0.5197(6) 0.033(3) Uani 1 d . . .
O27 O 0.3677(9) 0.4187(8) 0.7464(6) 0.037(3) Uani 1 d . . .
O41 O 0.1334(12) 0.1707(9) 0.5255(7) 0.047(3) Uani 1 d . . .
O57 O 0.2494(9) 0.0391(7) 0.7731(6) 0.028(2) Uani 1 d . . .
O70 O 0.1962(9) 0.4917(8) 0.9393(7) 0.043(3) Uani 1 d . . .
O5 O -0.0991(9) 0.4905(8) 0.7207(6) 0.032(3) Uani 1 d . . .
O7 O -0.2100(9) 0.3090(8) 0.9346(6) 0.034(3) Uani 1 d . . .
O8 O -0.2446(9) 0.0091(8) 0.7582(5) 0.031(3) Uani 1 d . . .
O9 O -0.0364(8) 0.1012(8) 0.5898(6) 0.030(3) Uani 1 d . . .
O10 O -0.1552(10) -0.0264(9) 0.6536(6) 0.040(3) Uani 1 d . . .
O11 O -0.2300(10) 0.1820(8) 0.8193(6) 0.036(3) Uani 1 d . . .
O12 O -0.3004(10) 0.0739(8) 0.6352(6) 0.038(3) Uani 1 d . . .
O13 O -0.0645(9) 0.2018(8) 0.9258(6) 0.038(3) Uani 1 d . . .
O14 O 0.0304(9) 0.0252(9) 0.7377(6) 0.038(3) Uani 1 d . . .
O15 O 0.2118(10) 0.3734(9) 0.8261(6) 0.036(3) Uani 1 d . . .
O16 O -0.1793(10) 0.1972(8) 0.5739(7) 0.043(3) Uani 1 d . . .
O17 O 0.2731(10) 0.2346(8) 0.7649(6) 0.038(3) Uani 1 d . . .
O1 O 0.1445(10) 0.1469(8) 0.8442(6) 0.036(3) Uiso 1 d . . .
O19 O -0.0506(9) 0.0616(8) 0.8420(6) 0.030(3) Uani 1 d . . .
O20 O 0.0796(10) 0.2300(8) 0.7135(6) 0.036(3) Uani 1 d . . .
O2 O -0.2180(10) 0.3634(9) 0.6138(7) 0.044(3) Uani 1 d . . .
O3 O -0.0113(9) 0.3899(8) 0.9086(8) 0.045(3) Uani 1 d . . .
O4 O 0.2142(11) 0.2976(8) 0.6438(6) 0.041(3) Uani 1 d . . .
O24 O 0.1590(10) 0.1127(8) 0.6579(6) 0.039(3) Uani 1 d . . .
O6 O 0.0157(10) 0.2857(8) 0.5729(7) 0.044(3) Uani 1 d . . .
O1A O 0.1332(10) 0.2909(8) 0.9286(8) 0.050(4) Uani 1 d . . .
O1B O -0.0073(8) 0.2641(7) 0.8189(6) 0.028(2) Uani 1 d . . .
O28 O -0.1751(10) 0.3630(8) 0.8066(6) 0.042(3) Uani 1 d . . .
O29 O -0.0642(9) 0.3258(8) 0.6979(5) 0.030(3) Uani 1 d . . .
O30 O -0.0167(10) 0.4492(9) 0.6148(6) 0.043(3) Uani 1 d . . .
O31 O -0.3149(11) 0.4298(10) 0.7093(7) 0.057(4) Uani 1 d . . .
O32 O 0.1572(12) 0.4343(10) 0.7054(7) 0.051(4) Uani 1 d . . .
O33 O 0.0657(11) 0.4680(9) 0.8077(6) 0.040(3) Uani 1 d . . .
O34 O -0.2888(11) 0.2451(8) 0.7008(6) 0.040(3) Uani 1 d . . .
O35 O -0.1195(9) 0.1403(8) 0.7117(5) 0.030(3) Uani 1 d . . .
C13 C 0.4621(12) 0.4007(10) 1.0516(8) 0.022(3) Uani 1 d . . .
C14 C -0.0715(12) 0.6299(11) 0.5619(9) 0.029(4) Uani 1 d . . .
H14 H -0.0189 0.6136 0.5429 0.035 Uiso 1 calc . . R
C15 C -0.0505(12) 0.7129(11) 0.6098(8) 0.024(3) Uani 1 d . . .
C17 C 0.3794(13) 0.2942(11) 0.9480(9) 0.029(4) Uiso 1 d . . .
H17 H 0.3182 0.2604 0.9170 0.035 Uiso 1 calc . . R
C18 C -0.2524(15) 0.5935(13) 0.5728(8) 0.034(4) Uani 1 d . . .
C25 C 0.4772(14) 0.2840(11) 0.9410(8) 0.029(4) Uani 1 d . . .
C28 C -0.1761(15) 0.5750(13) 0.5455(8) 0.037(4) Uani 1 d . . .
H28 H -0.1931 0.5219 0.5131 0.045 Uiso 1 calc . . R
C29 C 0.3744(16) 0.3542(12) 1.0010(9) 0.041(4) Uani 1 d . . .
H29 H 0.3092 0.3647 1.0036 0.049 Uiso 1 calc . . R
S1 S 0.0804(4) 0.7829(3) 0.6293(2) 0.0368(10) Uani 1 d . . .
S2 S 0.4742(4) 0.2028(3) 0.8703(3) 0.0429(11) Uani 1 d . . .
C16 C 0.5712(13) 0.3312(12) 0.9883(9) 0.035(4) Uani 1 d . . .
H16 H 0.6366 0.3234 0.9833 0.042 Uiso 1 calc . . R
C1 C 0.1060(17) 0.8185(12) 0.7201(9) 0.044(5) Uani 1 d . . .
H1A H 0.0559 0.8525 0.7293 0.066 Uiso 1 calc . . GR
H1B H 0.1762 0.8594 0.7347 0.066 Uiso 1 calc . . GR
H1C H 0.0995 0.7628 0.7449 0.066 Uiso 1 calc . . GR
C20 C 0.5612(15) 0.3899(13) 1.0427(10) 0.045(5) Uani 1 d . . .
H20 H 0.6218 0.4233 1.0745 0.054 Uiso 1 calc . . R
C23 C 0.5442(15) 0.2808(14) 0.8179(11) 0.046(5) Uani 1 d . . .
H23A H 0.5047 0.3255 0.8015 0.069 Uiso 1 calc . . GR
H23B H 0.5533 0.2437 0.7792 0.069 Uiso 1 calc . . GR
H23C H 0.6122 0.3151 0.8449 0.069 Uiso 1 calc . . GR
C26 C -0.3917(16) -0.1695(14) 0.5718(12) 0.049(5) Uani 1 d . . .
H26 H -0.3208 -0.1701 0.5811 0.058 Uiso 1 calc . . R
C27 C -0.4475(17) -0.1891(12) 0.5066(12) 0.046(5) Uani 1 d . . .
O1C O 0.3726(15) 0.4784(12) 1.1170(8) 0.072(5) Uani 1 d . . .
C2 C 0.4500(18) 0.4617(15) 1.1087(9) 0.049(5) Uani 1 d . . .
H2 H 0.5109 0.4900 1.1419 0.058 Uiso 1 calc . . R
C30 C -0.5390(17) -0.1456(13) 0.6115(11) 0.044(5) Uani 1 d . . .
C31 C 0.0740(17) 0.8968(13) 0.5975(10) 0.046(5) Uani 1 d . . .
H31A H 0.0630 0.8906 0.5479 0.069 Uiso 1 calc . . GR
H31B H 0.1391 0.9439 0.6166 0.069 Uiso 1 calc . . GR
H31C H 0.0165 0.9166 0.6110 0.069 Uiso 1 calc . . GR
C32 C -0.1309(19) 0.7343(14) 0.6389(10) 0.052(6) Uani 1 d . . .
H32 H -0.1160 0.7885 0.6700 0.062 Uiso 1 calc . . R
C36 C -0.2361(16) 0.6730(15) 0.6209(10) 0.047(5) Uani 1 d . . .
H36 H -0.2904 0.6852 0.6400 0.057 Uiso 1 calc . . R
C37 C -0.4343(18) -0.1498(13) 0.6225(12) 0.057(6) Uani 1 d . . .
H37 H -0.3937 -0.1382 0.6673 0.068 Uiso 1 calc . . R
C39 C -0.3625(19) 0.517(2) 0.5497(16) 0.080(9) Uani 1 d . . .
H39 H -0.3737 0.4572 0.5258 0.096 Uiso 1 calc . . R
C40 C 0.5643(17) 0.1340(14) 0.9026(12) 0.055(6) Uani 1 d . . .
H40A H 0.6352 0.1743 0.9127 0.082 Uiso 1 calc . . GR
H40B H 0.5584 0.0826 0.8685 0.082 Uiso 1 calc . . GR
H40C H 0.5478 0.1083 0.9441 0.082 Uiso 1 calc . . GR
S3 S -0.3810(5) -0.2126(5) 0.4427(3) 0.0627(15) Uani 1 d . . .
O1D O -0.6750(13) -0.1151(10) 0.6633(8) 0.061(4) Uani 1 d . . .
C3 C -0.6010(17) -0.1642(16) 0.5469(11) 0.056(6) Uani 1 d . . .
H3 H -0.6716 -0.1629 0.5394 0.067 Uiso 1 calc . . R
C4 C -0.3911(17) -0.1252(15) 0.3856(10) 0.054(6) Uani 1 d . . .
H4A H -0.4636 -0.1231 0.3724 0.081 Uiso 1 calc . . GR
H4B H -0.3663 -0.1405 0.3452 0.081 Uiso 1 calc . . GR
H4C H -0.3489 -0.0639 0.4079 0.081 Uiso 1 calc . . GR
C5 C 0.1401(19) 0.8864(14) 0.8974(9) 0.052(6) Uani 1 d . . .
H5 H 0.1573 0.9529 0.9030 0.062 Uiso 1 calc . . R
C22 C 0.090(2) 0.6893(16) 0.8877(12) 0.064(7) Uani 1 d . . .
H22 H 0.0745 0.6230 0.8864 0.077 Uiso 1 calc . . R
C6 C -0.555(2) -0.1860(16) 0.4902(11) 0.060(6) Uani 1 d . . .
H6 H -0.5935 -0.1975 0.4449 0.071 Uiso 1 calc . . R
C24 C 0.2184(15) 0.8429(14) 0.8856(10) 0.041(5) Uani 1 d . . .
O1E O -0.4321(19) 0.5496(18) 0.5686(13) 0.135(9) Uani 1 d . . .
C7 C 0.190(2) 0.7404(16) 0.8828(12) 0.068(8) Uani 1 d . . .
H7 H 0.2396 0.7073 0.8774 0.081 Uiso 1 calc . . R
C8 C -0.5853(16) -0.1224(12) 0.6710(10) 0.041(5) Uani 1 d . . .
H8 H -0.5436 -0.1132 0.7154 0.049 Uiso 1 calc . . R
S4 S -0.1169(5) 0.6788(3) 0.8980(3) 0.0477(13) Uani 1 d . . .
C9 C 0.0099(19) 0.7377(13) 0.8950(9) 0.048(6) Uani 1 d . . .
C10 C -0.1116(18) 0.5629(12) 0.9225(10) 0.047(5) Uani 1 d . . .
H10A H -0.0810 0.5323 0.8907 0.070 Uiso 1 calc . . GR
H10B H -0.1818 0.5252 0.9216 0.070 Uiso 1 calc . . GR
H10C H -0.0691 0.5689 0.9683 0.070 Uiso 1 calc . . GR
C11 C 0.0389(18) 0.8379(13) 0.9014(10) 0.048(5) Uani 1 d . . .
H11 H -0.0097 0.8718 0.9084 0.058 Uiso 1 calc . . R
O1F O 0.3884(19) 0.8596(16) 0.8645(13) 0.129(9) Uani 1 d . . .
C12 C 0.322(2) 0.8982(17) 0.8780(12) 0.060(6) Uani 1 d . . .
H12 H 0.3376 0.9647 0.8836 0.072 Uiso 1 calc . . R
C19 C -0.4733(19) -0.309(2) 0.3919(13) 0.109(13) Uani 1 d . . .
H19A H -0.4744 -0.3660 0.4149 0.164 Uiso 1 calc . . GR
H19B H -0.4543 -0.3173 0.3481 0.164 Uiso 1 calc . . GR
H19C H -0.5420 -0.2970 0.3846 0.164 Uiso 1 calc . . GR
C1A C -0.1822(17) 0.6503(12) 0.8072(10) 0.047(5) Uani 1 d . . .
H1AA H -0.1731 0.7078 0.7843 0.070 Uiso 1 calc . . GR
H1AB H -0.2563 0.6220 0.8034 0.070 Uiso 1 calc . . GR
H1AC H -0.1518 0.6060 0.7859 0.070 Uiso 1 calc . . GR
N16 N 0.4001(16) 0.6392(12) 0.7008(11) 0.059(5) Uani 1 d . . .
C1B C 0.3611(17) 0.6638(15) 0.7582(12) 0.059(6) Uani 1 d . . .
H1BA H 0.3293 0.7159 0.7489 0.088 Uiso 1 calc . . GR
H1BB H 0.4183 0.6827 0.7980 0.088 Uiso 1 calc . . GR
H1BC H 0.3092 0.6096 0.7669 0.088 Uiso 1 calc . . GR
C1C C 0.333(3) 0.6103(18) 0.6342(14) 0.106(12) Uani 1 d . . .
H1CA H 0.2649 0.5740 0.6389 0.159 Uiso 1 calc . . GR
H1CB H 0.3635 0.5715 0.6076 0.159 Uiso 1 calc . . GR
H1CC H 0.3261 0.6660 0.6111 0.159 Uiso 1 calc . . GR
O1G O 0.565(2) 0.6648(17) 0.766(2) 0.192(17) Uani 1 d . . .
C1D C 0.503(3) 0.637(2) 0.709(2) 0.128(15) Uani 1 d . . .
H1D H 0.5272 0.6153 0.6721 0.153 Uiso 1 calc . . R
N1E N 0.6744(13) 0.9114(11) 0.9169(8) 0.042(4) Uani 1 d . . .
C1F C 0.7533(15) 1.0023(14) 0.9311(11) 0.047(5) Uani 1 d . . .
H1FA H 0.7306 1.0460 0.9589 0.070 Uiso 1 calc . . GR
H1FB H 0.7627 1.0281 0.8884 0.070 Uiso 1 calc . . GR
H1FC H 0.8191 0.9930 0.9556 0.070 Uiso 1 calc . . GR
C1G C 0.608(2) 0.8898(19) 0.9592(13) 0.080(8) Uani 1 d . . .
H1G H 0.5538 0.8340 0.9463 0.096 Uiso 1 calc . . R
O1H O 0.611(2) 0.9352(16) 1.0130(11) 0.136(11) Uani 1 d . . .
C1E C 0.667(4) 0.844(2) 0.8607(16) 0.146(18) Uani 1 d . . .
H1EA H 0.6557 0.8729 0.8182 0.220 Uiso 1 calc . . GR
H1EB H 0.6089 0.7894 0.8598 0.220 Uiso 1 calc . . GR
H1EC H 0.7314 0.8241 0.8661 0.220 Uiso 1 calc . . GR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
W W -0.8490 6.8722 '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
O18 W1 O13 99.2(6) . . ?
O18 W1 O1 103.8(6) . . ?
O18 W1 O19 102.6(5) . . ?
O18 W1 O1A 100.7(6) . . ?
O18 W1 O1B 167.4(5) . . ?
O13 W1 O1B 71.0(4) . . ?
O1 W1 O13 156.9(5) . . ?
O1 W1 O19 86.4(5) . . ?
O1 W1 O1A 90.3(6) . . ?
O1 W1 O1B 86.5(4) . . ?
O19 W1 O13 86.5(5) . . ?
O19 W1 O1B 85.1(4) . . ?
O1A W1 O13 87.5(5) . . ?
O1A W1 O19 156.6(5) . . ?
O1A W1 O1B 71.5(5) . . ?
O27 W2 O15 103.6(6) . . ?
O27 W2 O17 98.8(5) . . ?
O27 W2 O20 167.3(5) . . ?
O27 W2 O4 99.7(6) . . ?
O27 W2 O32 103.3(6) . . ?
O15 W2 O17 89.8(5) . . ?
O15 W2 O20 86.4(5) . . ?
O15 W2 O4 156.7(6) . . ?
O15 W2 O32 87.2(5) . . ?
O17 W2 O20 73.0(4) . . ?
O17 W2 O4 88.0(5) . . ?
O17 W2 O32 157.8(6) . . ?
O4 W2 O20 70.8(5) . . ?
O32 W2 O20 84.8(5) . . ?
O32 W2 O4 86.1(5) . . ?
O5 W3 O2 88.9(5) . . ?
O5 W3 O29 72.7(4) . . ?
O2 W3 O29 72.3(5) . . ?
O28 W3 O5 90.9(5) . . ?
O28 W3 O2 157.8(6) . . ?
O28 W3 O29 86.4(5) . . ?
O28 W3 O34 86.1(5) . . ?
O31 W3 O5 100.0(6) . . ?
O31 W3 O2 99.1(6) . . ?
O31 W3 O28 102.8(6) . . ?
O31 W3 O29 168.6(6) . . ?
O31 W3 O34 101.0(7) . . ?
O34 W3 O5 158.9(5) . . ?
O34 W3 O2 86.2(5) . . ?
O34 W3 O29 86.3(5) . . ?
O21 W4 O8 98.6(5) . . ?
O21 W4 O10 98.1(5) . . ?
O21 W4 O14 102.6(6) . . ?
O21 W4 O19 103.2(5) . . ?
O21 W4 O35 165.8(5) . . ?
O8 W4 O10 86.9(5) . . ?
O8 W4 O35 72.7(4) . . ?
O10 W4 O35 70.8(4) . . ?
O14 W4 O8 158.3(5) . . ?
O14 W4 O10 85.5(5) . . ?
O14 W4 O35 85.7(5) . . ?
O19 W4 O8 91.5(5) . . ?
O19 W4 O10 158.6(5) . . ?
O19 W4 O14 88.3(5) . . ?
O19 W4 O35 88.3(4) . . ?
O70 W5 O15 104.4(6) . . ?
O70 W5 O3 98.4(6) . . ?
O70 W5 O1A 100.1(6) . . ?
O70 W5 O1B 165.4(5) . . ?
O70 W5 O33 103.3(6) . . ?
O15 W5 O3 157.1(6) . . ?
O15 W5 O1A 88.0(5) . . ?
O15 W5 O1B 86.7(5) . . ?
O3 W5 O1A 86.5(5) . . ?
O3 W5 O1B 70.5(5) . . ?
O1A W5 O1B 70.5(5) . . ?
O33 W5 O15 89.0(5) . . ?
O33 W5 O3 87.3(6) . . ?
O33 W5 O1A 156.4(6) . . ?
O33 W5 O1B 85.9(5) . . ?
O41 W6 O9 102.4(6) . . ?
O41 W6 O20 168.2(6) . . ?
O41 W6 O4 100.4(6) . . ?
O41 W6 O24 100.2(6) . . ?
O41 W6 O6 101.6(6) . . ?
O9 W6 O20 85.8(5) . . ?
O9 W6 O24 87.4(5) . . ?
O4 W6 O9 157.2(5) . . ?
O4 W6 O20 71.4(5) . . ?
O4 W6 O24 86.9(5) . . ?
O4 W6 O6 89.9(5) . . ?
O24 W6 O20 71.5(4) . . ?
O6 W6 O9 87.2(5) . . ?
O6 W6 O20 87.1(5) . . ?
O6 W6 O24 158.2(6) . . ?
O23 W7 O8 97.5(5) . . ?
O23 W7 O11 102.3(5) . . ?
O23 W7 O12 99.3(6) . . ?
O23 W7 O34 102.0(6) . . ?
O23 W7 O35 165.6(5) . . ?
O8 W7 O35 71.4(4) . . ?
O11 W7 O8 87.0(5) . . ?
O11 W7 O12 158.3(5) . . ?
O11 W7 O35 86.6(5) . . ?
O12 W7 O8 87.5(4) . . ?
O12 W7 O35 71.7(4) . . ?
O34 W7 O8 160.4(6) . . ?
O34 W7 O11 87.2(5) . . ?
O34 W7 O12 91.0(5) . . ?
O34 W7 O35 89.5(5) . . ?
O22 W8 O5 97.8(5) . . ?
O22 W8 O29 167.3(5) . . ?
O22 W8 O30 100.0(6) . . ?
O22 W8 O32 102.8(6) . . ?
O22 W8 O33 103.8(6) . . ?
O5 W8 O29 72.5(4) . . ?
O30 W8 O5 87.6(5) . . ?
O30 W8 O29 72.0(4) . . ?
O30 W8 O33 155.8(6) . . ?
O32 W8 O5 159.3(6) . . ?
O32 W8 O29 87.5(5) . . ?
O32 W8 O30 91.2(6) . . ?
O32 W8 O33 87.8(5) . . ?
O33 W8 O5 84.9(5) . . ?
O33 W8 O29 83.7(5) . . ?
O7 W9 O11 102.3(6) . . ?
O7 W9 O13 100.5(5) . . ?
O7 W9 O3 100.5(6) . . ?
O7 W9 O1B 168.2(5) . . ?
O7 W9 O28 101.6(5) . . ?
O11 W9 O13 89.7(5) . . ?
O11 W9 O3 157.0(6) . . ?
O11 W9 O1B 86.8(5) . . ?
O11 W9 O28 86.3(5) . . ?
O13 W9 O1B 71.7(4) . . ?
O3 W9 O13 89.0(5) . . ?
O3 W9 O1B 71.0(5) . . ?
O28 W9 O13 157.9(6) . . ?
O28 W9 O3 86.3(5) . . ?
O28 W9 O1B 86.4(5) . . ?
O57 W10 O14 103.5(5) . . ?
O57 W10 O17 99.5(5) . . ?
O57 W10 O1 103.6(5) . . ?
O57 W10 O20 166.5(5) . . ?
O57 W10 O24 99.6(5) . . ?
O14 W10 O17 157.0(5) . . ?
O14 W10 O1 87.3(5) . . ?
O14 W10 O20 85.9(5) . . ?
O14 W10 O24 89.5(5) . . ?
O17 W10 O20 71.4(5) . . ?
O1 W10 O17 87.9(5) . . ?
O1 W10 O20 86.3(4) . . ?
O1 W10 O24 156.7(5) . . ?
O24 W10 O17 86.1(5) . . ?
O24 W10 O20 70.5(5) . . ?
O26 W11 O9 103.5(5) . . ?
O26 W11 O10 100.5(5) . . ?
O26 W11 O12 99.0(5) . . ?
O26 W11 O16 102.6(6) . . ?
O26 W11 O35 166.9(5) . . ?
O9 W11 O10 90.8(5) . . ?
O9 W11 O12 157.3(5) . . ?
O9 W11 O16 87.3(5) . . ?
O9 W11 O35 87.4(5) . . ?
O10 W11 O12 87.9(5) . . ?
O10 W11 O16 156.7(5) . . ?
O10 W11 O35 71.6(4) . . ?
O12 W11 O35 70.7(4) . . ?
O16 W11 O12 85.0(5) . . ?
O16 W11 O35 85.0(5) . . ?
O25 W12 O16 103.3(6) . . ?
O25 W12 O2 99.0(6) . . ?
O25 W12 O6 101.0(6) . . ?
O25 W12 O29 167.2(5) . . ?
O25 W12 O30 99.0(6) . . ?
O16 W12 O2 90.4(6) . . ?
O16 W12 O6 87.8(5) . . ?
O16 W12 O29 86.6(5) . . ?
O16 W12 O30 157.7(5) . . ?
O2 W12 O29 72.4(5) . . ?
O6 W12 O2 159.7(6) . . ?
O6 W12 O29 87.3(5) . . ?
O6 W12 O30 86.7(5) . . ?
O30 W12 O2 87.4(5) . . ?
O30 W12 O29 71.5(5) . . ?
O20 Si13 O1B 111.3(6) . . ?
O20 Si13 O35 109.3(6) . . ?
O1B Si13 O35 109.0(6) . . ?
O29 Si13 O20 108.6(6) . . ?
O29 Si13 O1B 109.7(6) . . ?
O29 Si13 O35 109.0(6) . . ?
W3 O5 W8 123.1(6) . . ?
W4 O8 W7 122.6(6) . . ?
W11 O9 W6 149.6(6) . . ?
W11 O10 W4 124.4(6) . . ?
W9 O11 W7 148.7(6) . . ?
W7 O12 W11 124.4(6) . . ?
W1 O13 W9 124.8(6) . . ?
W4 O14 W10 148.1(6) . . ?
W5 O15 W2 149.3(7) . . ?
W12 O16 W11 149.8(7) . . ?
W2 O17 W10 124.5(6) . . ?
W1 O1 W10 150.1(7) . . ?
W4 O19 W1 149.6(7) . . ?
W2 O20 W10 91.1(4) . . ?
W6 O20 W2 92.2(4) . . ?
W6 O20 W10 92.0(4) . . ?
Si13 O20 W2 124.4(6) . . ?
Si13 O20 W6 125.5(7) . . ?
Si13 O20 W10 122.0(6) . . ?
W3 O2 W12 123.4(7) . . ?
W5 O3 W9 125.7(7) . . ?
W6 O4 W2 125.4(7) . . ?
W10 O24 W6 126.0(7) . . ?
W12 O6 W6 146.6(7) . . ?
W1 O1A W5 125.7(7) . . ?
W5 O1B W1 92.2(4) . . ?
W9 O1B W1 92.4(4) . . ?
W9 O1B W5 92.7(4) . . ?
Si13 O1B W1 124.1(5) . . ?
Si13 O1B W5 121.9(6) . . ?
Si13 O1B W9 124.6(6) . . ?
W3 O28 W9 150.3(7) . . ?
W8 O29 W3 91.7(4) . . ?
W12 O29 W3 91.8(4) . . ?
W12 O29 W8 91.5(4) . . ?
Si13 O29 W3 124.8(6) . . ?
Si13 O29 W8 123.6(6) . . ?
Si13 O29 W12 123.8(6) . . ?
W8 O30 W12 125.0(6) . . ?
W8 O32 W2 148.9(8) . . ?
W5 O33 W8 148.3(6) . . ?
W7 O34 W3 147.8(7) . . ?
W4 O35 W7 93.3(4) . . ?
W4 O35 W11 93.2(4) . . ?
W7 O35 W11 93.2(4) . . ?
Si13 O35 W4 122.9(5) . . ?
Si13 O35 W7 122.5(6) . . ?
Si13 O35 W11 123.5(6) . . ?
C29 C13 C20 117.1(16) . . ?
C29 C13 C2 119.8(16) . . ?
C20 C13 C2 123.0(17) . . ?
C28 C14 C15 115.5(15) . . ?
C14 C15 S1 115.5(11) . . ?
C32 C15 C14 120.9(16) . . ?
C32 C15 S1 123.6(14) . . ?
C29 C17 C25 118.6(17) . . ?
C28 C18 C36 122.6(19) . . ?
C28 C18 C39 114.8(19) . . ?
C36 C18 C39 122.6(19) . . ?
C17 C25 S2 114.8(13) . . ?
C17 C25 C16 122.4(15) . . ?
C16 C25 S2 122.8(13) . . ?
C18 C28 C14 124.3(17) . . ?
C17 C29 C13 123.0(18) . . ?
C15 S1 C1 104.2(9) . . ?
C15 S1 C31 105.0(9) . . ?
C1 S1 C31 98.7(9) . . ?
C25 S2 C23 101.5(9) . . ?
C25 S2 C40 105.8(10) . . ?
C40 S2 C23 103.1(9) . . ?
C20 C16 C25 116.5(15) . . ?
C16 C20 C13 122.2(16) . . ?
C37 C26 C27 121(2) . . ?
C26 C27 S3 117.3(17) . . ?
C26 C27 C6 121(2) . . ?
C6 C27 S3 121.8(18) . . ?
O1C C2 C13 127(2) . . ?
C37 C30 C8 120(2) . . ?
C3 C30 C37 120(2) . . ?
C3 C30 C8 119.2(19) . . ?
C15 C32 C36 120.3(16) . . ?
C18 C36 C32 116.3(17) . . ?
C26 C37 C30 122(2) . . ?
O1E C39 C18 109(3) . . ?
C27 S3 C4 105.6(10) . . ?
C19 S3 C27 101.9(11) . . ?
C19 S3 C4 98.3(13) . . ?
C30 C3 C6 118(2) . . ?
C11 C5 C24 124.9(19) . . ?
C7 C22 C9 121(2) . . ?
C27 C6 C3 117(2) . . ?
C5 C24 C7 115(2) . . ?
C5 C24 C12 122(2) . . ?
C7 C24 C12 123.1(19) . . ?
C22 C7 C24 122(2) . . ?
O1D C8 C30 122.3(19) . . ?
C9 S4 C10 106.1(10) . . ?
C9 S4 C1A 103.2(10) . . ?
C10 S4 C1A 101.0(9) . . ?
C22 C9 S4 123.3(17) . . ?
C11 C9 C22 118(2) . . ?
C11 C9 S4 119.2(16) . . ?
C5 C11 C9 120(2) . . ?
O1F C12 C24 122(2) . . ?
C1B N16 C1C 122(2) . . ?
C1D N16 C1B 120(3) . . ?
C1D N16 C1C 118(3) . . ?
O1G C1D N16 121(4) . . ?
C1G N1E C1F 118.4(19) . . ?
C1G N1E C1E 119(2) . . ?
C1E N1E C1F 123(2) . . ?
O1H C1G N1E 127(3) . . ?
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
W1 O18 1.681(11) . ?
W1 O13 1.918(12) . ?
W1 O1 1.868(12) . ?
W1 O19 1.912(11) . ?
W1 O1A 1.885(13) . ?
W1 O1B 2.375(10) . ?
W2 O27 1.703(12) . ?
W2 O15 1.889(11) . ?
W2 O17 1.893(11) . ?
W2 O20 2.374(13) . ?
W2 O4 1.920(12) . ?
W2 O32 1.909(12) . ?
W3 O5 1.923(11) . ?
W3 O2 1.932(12) . ?
W3 O28 1.890(12) . ?
W3 O29 2.372(11) . ?
W3 O31 1.675(12) . ?
W3 O34 1.922(12) . ?
W4 O21 1.720(10) . ?
W4 O8 1.913(11) . ?
W4 O10 1.972(11) . ?
W4 O14 1.879(12) . ?
W4 O19 1.855(11) . ?
W4 O35 2.340(11) . ?
W5 O70 1.697(12) . ?
W5 O15 1.880(11) . ?
W5 O3 1.913(13) . ?
W5 O1A 1.959(12) . ?
W5 O1B 2.370(10) . ?
W5 O33 1.860(11) . ?
W6 O41 1.688(12) . ?
W6 O9 1.917(11) . ?
W6 O20 2.354(11) . ?
W6 O4 1.914(12) . ?
W6 O24 1.924(11) . ?
W6 O6 1.916(12) . ?
W7 O23 1.699(12) . ?
W7 O8 1.976(10) . ?
W7 O11 1.906(12) . ?
W7 O12 1.910(12) . ?
W7 O34 1.873(11) . ?
W7 O35 2.350(11) . ?
W8 O22 1.709(11) . ?
W8 O5 1.945(12) . ?
W8 O29 2.369(11) . ?
W8 O30 1.896(13) . ?
W8 O32 1.885(13) . ?
W8 O33 1.931(11) . ?
W9 O7 1.695(12) . ?
W9 O11 1.885(11) . ?
W9 O13 1.925(11) . ?
W9 O3 1.921(12) . ?
W9 O1B 2.343(11) . ?
W9 O28 1.892(12) . ?
W10 O57 1.684(10) . ?
W10 O14 1.910(12) . ?
W10 O17 1.959(11) . ?
W10 O1 1.911(12) . ?
W10 O20 2.401(10) . ?
W10 O24 1.916(12) . ?
W11 O26 1.711(11) . ?
W11 O9 1.856(11) . ?
W11 O10 1.889(12) . ?
W11 O12 1.959(12) . ?
W11 O16 1.912(11) . ?
W11 O35 2.361(10) . ?
W12 O25 1.694(11) . ?
W12 O16 1.864(12) . ?
W12 O2 1.933(13) . ?
W12 O6 1.903(13) . ?
W12 O29 2.368(10) . ?
W12 O30 1.929(12) . ?
Si13 O20 1.607(12) . ?
Si13 O1B 1.618(12) . ?
Si13 O29 1.606(11) . ?
Si13 O35 1.645(12) . ?
C13 C29 1.39(2) . ?
C13 C20 1.41(2) . ?
C13 C2 1.46(2) . ?
C14 C15 1.43(2) . ?
C14 C28 1.39(2) . ?
C15 S1 1.751(16) . ?
C15 C32 1.40(2) . ?
C17 C25 1.38(2) . ?
C17 C29 1.35(2) . ?
C18 C28 1.32(2) . ?
C18 C36 1.41(3) . ?
C18 C39 1.58(3) . ?
C25 S2 1.772(16) . ?
C25 C16 1.41(2) . ?
S1 C1 1.790(17) . ?
S1 C31 1.808(17) . ?
S2 C23 1.790(19) . ?
S2 C40 1.786(18) . ?
C16 C20 1.39(2) . ?
C26 C27 1.34(3) . ?
C26 C37 1.30(3) . ?
C27 S3 1.75(2) . ?
C27 C6 1.42(3) . ?
O1C C2 1.16(2) . ?
C30 C37 1.39(3) . ?
C30 C3 1.36(3) . ?
C30 C8 1.49(3) . ?
C32 C36 1.43(3) . ?
C39 O1E 1.25(3) . ?
S3 C4 1.75(2) . ?
S3 C19 1.74(3) . ?
O1D C8 1.21(2) . ?
C3 C6 1.44(3) . ?
C5 C24 1.39(3) . ?
C5 C11 1.38(3) . ?
C22 C7 1.38(4) . ?
C22 C9 1.44(3) . ?
C24 C7 1.44(3) . ?
C24 C12 1.46(3) . ?
S4 C9 1.71(3) . ?
S4 C10 1.781(16) . ?
S4 C1A 1.820(19) . ?
C9 C11 1.40(2) . ?
O1F C12 1.22(3) . ?
N16 C1B 1.40(3) . ?
N16 C1C 1.42(3) . ?
N16 C1D 1.36(4) . ?
O1G C1D 1.25(4) . ?
N1E C1F 1.45(2) . ?
N1E C1G 1.33(3) . ?
N1E C1E 1.42(3) . ?
C1G O1H 1.21(3) . ?
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
