data_a2iw18-2013,3-1
_audit_creation_date              2016-10-30
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number            2013-2
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety          'H I0.5 O31 W9, 6(H2 O)'
_chemical_formula_sum             'H13 I0.50 O37 W9'
_chemical_formula_weight          2323.20
_chemical_melting_point           ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I' 'I' -0.4742 1.8119 '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'
 'W' 'W' -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system       'trigonal'
_space_group_IT_number            148
_space_group_name_H-M_alt         'R -3'
_space_group_name_Hall            '-R 3'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 'x+2/3, y+1/3, z+1/3'
 '-y+2/3, x-y+1/3, z+1/3'
 '-x+y+2/3, -x+1/3, z+1/3'
 'x+1/3, y+2/3, z+2/3'
 '-y+1/3, x-y+2/3, z+2/3'
 '-x+y+1/3, -x+2/3, z+2/3'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 '-x+2/3, -y+1/3, -z+1/3'
 'y+2/3, -x+y+1/3, -z+1/3'
 'x-y+2/3, x+1/3, -z+1/3'
 '-x+1/3, -y+2/3, -z+2/3'
 'y+1/3, -x+y+2/3, -z+2/3'
 'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                    37.307(2)
_cell_length_b                    37.307(2)
_cell_length_c                    13.0641(7)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      15746.8(19)
_cell_formula_units_Z             18
_cell_measurement_reflns_used     4514
_cell_measurement_temperature     293(2)
_cell_measurement_theta_max       28.9688
_cell_measurement_theta_min       2.7509
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     30.003
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_T_min   0.15650
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour             ''
_exptl_crystal_density_diffrn     4.410
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        ''
_exptl_crystal_F_000              18027
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_special_details
;
 ?
;
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0541
_diffrn_reflns_av_unetI/netI      0.0985
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max        38
_diffrn_reflns_limit_h_min        -43
_diffrn_reflns_limit_k_max        29
_diffrn_reflns_limit_k_min        -45
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_limit_l_min        -16
_diffrn_reflns_number             11631
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full         25.242
_diffrn_reflns_theta_max          26.364
_diffrn_reflns_theta_min          2.756
_diffrn_ambient_temperature       293(2)
_diffrn_detector_area_resol_mean  16.0710
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -48.00   43.00   1.0000   42.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1148  -77.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
  2 omega   -3.00   23.00   1.0000   42.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5836  -99.0000 -180.0000 26
;
_diffrn_measurement_device_type   'Xcalibur, Eos, Gemini'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_UB_11       0.0088901000
_diffrn_orient_matrix_UB_12       -0.0129084000
_diffrn_orient_matrix_UB_13       0.0029447000
_diffrn_orient_matrix_UB_21       0.0199992000
_diffrn_orient_matrix_UB_22       0.0177540000
_diffrn_orient_matrix_UB_23       0.0027181000
_diffrn_orient_matrix_UB_31       -0.0014911000
_diffrn_orient_matrix_UB_32       -0.0001465000
_diffrn_orient_matrix_UB_33       0.0541750000
_diffrn_radiation_monochromator   graphite
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 5232
_reflns_number_total              7155
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      26.32
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2015)'
_computing_structure_solution     'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max          8.650
_refine_diff_density_min          -4.673
_refine_diff_density_rms          0.653
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.070
_refine_ls_hydrogen_treatment     mixed
_refine_ls_matrix_type            full
_refine_ls_number_parameters      443
_refine_ls_number_reflns          7155
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1041
_refine_ls_R_factor_gt            0.0769
_refine_ls_restrained_S_all       1.070
_refine_ls_shift/su_max           3.213
_refine_ls_shift/su_mean          0.070
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0840P)²+3629.3921P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1900
_refine_ls_wR_factor_ref          0.2082
_refine_special_details
;
 ?
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O5W(H5WA,H5WB), O1W(H1WA,H1WB), O3W(H3WA,H3WB), O6W(H6WA,H6WB), O4W(H4WA,
 H4WB), O2W(H2WA,H2WB)
;
_atom_sites_solution_hydrogens    difmap
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
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
 W3 W 0.82901(3) 0.07203(3) 0.00870(9) 0.0234(3) Uani 1 1 d . . . . .
 W2 W 0.73871(3) 0.16233(4) 0.32469(9) 0.0234(3) Uani 1 1 d . . . . .
 W4 W 0.76587(3) 0.04486(3) 0.21685(9) 0.0227(3) Uani 1 1 d . . . . .
 W6 W 0.88671(4) 0.20509(4) 0.44174(9) 0.0247(3) Uani 1 1 d . . . . .
 W1 W 0.71145(3) 0.09913(3) 0.11637(9) 0.0224(3) Uani 1 1 d . . . . .
 W5 W 0.79492(4) 0.11330(4) 0.44180(9) 0.0246(3) Uani 1 1 d . . . . .
 W8 W 0.89130(4) 0.10867(4) 0.44958(9) 0.0296(3) Uani 1 1 d . . . . .
 W7 W 0.86477(4) 0.04644(4) 0.24762(10) 0.0301(3) Uani 1 1 d . . . . .
 W9 W 0.95359(4) 0.13520(4) 0.24755(10) 0.0298(3) Uani 1 1 d . . . . .
 I1 I 0.8333 0.1667 0.1667 0.0153(5) Uani 1 2 d S T P . .
 O27 O 0.8861(5) 0.1132(6) 0.2788(15) 0.023(4) Uani 1 1 d . . . . .
 O17 O 0.8395(5) 0.1599(6) 0.3135(14) 0.025(5) Uani 1 1 d . . . . .
 O7 O 0.7312(6) 0.0647(5) 0.1658(12) 0.019(4) Uani 1 1 d . . . . .
 O12 O 0.8173(5) 0.1094(5) 0.1450(12) 0.014(4) Uani 1 1 d . . . . .
 O6 O 0.7755(6) 0.1505(5) 0.1894(13) 0.019(4) Uani 1 1 d . . . . .
 O19 O 0.9265(7) 0.2297(6) 0.3370(15) 0.030(5) Uani 1 1 d . . . . .
 O16 O 0.8354(6) 0.1648(6) 0.5014(14) 0.024(4) Uani 1 1 d . . . . .
 O10 O 0.8787(6) 0.1206(6) -0.0172(15) 0.027(5) Uani 1 1 d . . . . .
 O23 O 0.8110(6) 0.0382(6) 0.2651(15) 0.028(5) Uani 1 1 d . . . . .
 O2 O 0.7045(6) 0.1432(6) 0.0670(13) 0.022(4) Uani 1 1 d . . . . .
 O31 O 1.0032(7) 0.1444(7) 0.2417(18) 0.039(6) Uani 1 1 d . . . . .
 O30 O 0.9232(6) 0.0758(7) 0.2272(15) 0.032(5) Uani 1 1 d . . . . .
 O28 O 0.9005(8) 0.0992(7) 0.5728(15) 0.040(6) Uani 1 1 d . . . . .
 O21 O 0.9044(6) 0.1639(6) 0.4542(17) 0.032(5) Uani 1 1 d . . . . .
 O18 O 0.9129(7) 0.2318(6) 0.5477(15) 0.033(5) Uani 1 1 d . . . . .
 O13 O 0.7271(7) -0.0040(6) 0.2459(17) 0.033(5) Uani 1 1 d . . . . .
 O11 O 0.7784(6) 0.0360(6) 0.0797(15) 0.028(5) Uani 1 1 d . . . . .
 O24 O 0.8582(6) 0.0589(6) 0.1085(15) 0.025(4) Uani 1 1 d . . . . .
 O8 O 0.7623(6) 0.1356(6) 0.4007(16) 0.027(5) Uani 1 1 d . . . . .
 O3 O 0.7026(6) 0.1119(6) 0.2540(14) 0.028(5) Uani 1 1 d . . . . .
 O20 O 0.8640(6) 0.2371(6) 0.4016(14) 0.023(4) Uani 1 1 d . . . . .
 O15 O 0.7679(6) 0.0872(7) 0.5486(14) 0.032(5) Uani 1 1 d . . . . .
 O14 O 0.7699(6) 0.0729(8) 0.3355(17) 0.039(6) Uani 1 1 d . . . . .
 O29 O 0.9442(6) 0.1335(9) 0.372(2) 0.090(14) Uani 1 1 d . . . . .
 O4 O 0.7257(6) 0.1918(6) 0.2257(16) 0.029(5) Uani 1 1 d . . . . .
 O1 O 0.6622(7) 0.0594(7) 0.0876(18) 0.039(6) Uani 1 1 d . . . . .
 O25 O 0.8560(7) -0.0033(7) 0.2413(19) 0.046(6) Uani 1 1 d . . . . .
 O5 O 0.7074(7) 0.1618(7) 0.4198(18) 0.040(6) Uani 1 1 d . . . . .
 O5W O 0.7545(11) -0.0577(10) 0.316(2) 0.062(8) Uani 1 1 d . . . . .
 H5WA H 0.7415 -0.0836 0.3269 0.093 Uiso 1 1 d G . . . .
 H5WB H 0.7637 -0.0529 0.2553 0.093 Uiso 1 1 d G . . . .
 O1W O 0.9997(14) 0.1071(15) 0.501(3) 0.101(13) Uani 1 1 d . . . . .
 H1WA H 1.0258 0.1173 0.5008 0.152 Uiso 1 1 d G . . . .
 H1WB H 0.9924 0.1158 0.4497 0.152 Uiso 1 1 d G . . . .
 O22 O 0.8351(7) 0.0954(6) 0.4539(16) 0.031(5) Uani 1 1 d . . . . .
 O9 O 0.8291(6) 0.0403(6) -0.0866(16) 0.032(5) Uani 1 1 d . . . . .
 O26 O 0.8677(9) 0.0559(6) 0.375(2) 0.085(13) Uani 1 1 d . . . . .
 O3W O 0.9998(7) 0.3039(8) 0.4980(19) 0.045(6) Uani 1 1 d . . . . .
 H3WA H 1.0205 0.3140 0.5381 0.067 Uiso 1 1 d G . . . .
 H3WB H 0.9783 0.2995 0.5309 0.067 Uiso 1 1 d G . . . .
 O6W O 0.6946(8) 0.0005(9) 0.0017(19) 0.055(7) Uani 1 1 d . . . . .
 H6WA H 0.6737 -0.0017 -0.0300 0.082 Uiso 1 1 d G . . . .
 H6WB H 0.7092 -0.0047 -0.0390 0.082 Uiso 1 1 d G . . . .
 O4W O 0.6099(10) 0.0875(11) 0.019(2) 0.067(9) Uani 1 1 d . . . . .
 H4WA H 0.6120 0.1036 0.0679 0.101 Uiso 1 1 d G . . . .
 H4WB H 0.5846 0.0727 0.0024 0.101 Uiso 1 1 d G . . . .
 O2W O 1.0006(12) 0.2218(10) 0.503(4) 0.086(12) Uani 1 1 d . . . . .
 H2WA H 1.0203 0.2178 0.5198 0.129 Uiso 1 1 d G . . . .
 H2WB H 0.9844 0.2029 0.4618 0.129 Uiso 1 1 d G . . . .
 H27 H 0.867(7) 0.141(7) 0.203(16) 0.00(6) Uiso 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 W3 O12 2.432(17) . ?
 W3 O10 1.864(19) . ?
 W3 O11 1.92(2) . ?
 W3 O24 1.913(19) . ?
 W3 O20 1.918(19) 13_655 ?
 W3 O9 1.72(2) . ?
 W2 O6 2.411(18) . ?
 W2 O10 1.890(19) 13_655 ?
 W2 O8 1.91(2) . ?
 W2 O3 1.92(2) . ?
 W2 O4 1.91(2) . ?
 W2 O5 1.70(2) . ?
 W4 O7 1.902(19) . ?
 W4 O12 2.396(16) . ?
 W4 O23 1.93(2) . ?
 W4 O13 1.71(2) . ?
 W4 O11 1.922(19) . ?
 W4 O14 1.83(2) . ?
 W6 O17 2.404(18) . ?
 W6 O19 1.89(2) . ?
 W6 O16 1.912(18) . ?
 W6 O21 1.96(2) . ?
 W6 O18 1.70(2) . ?
 W6 O20 1.853(19) . ?
 W1 O7 1.886(18) . ?
 W1 O6 2.391(18) . ?
 W1 O19 1.86(2) 13_655 ?
 W1 O2 1.901(19) . ?
 W1 O3 1.931(19) . ?
 W1 O1 1.73(2) . ?
 W5 O17 2.389(18) . ?
 W5 O16 1.92(2) . ?
 W5 O8 1.863(19) . ?
 W5 O15 1.710(19) . ?
 W5 O14 1.91(2) . ?
 W5 O22 1.93(2) . ?
 W8 O27 2.25(2) . ?
 W8 O28 1.72(2) . ?
 W8 O21 1.87(2) . ?
 W8 O29 1.99(2) . ?
 W8 O22 1.90(2) . ?
 W8 O26 1.97(2) . ?
 W7 O27 2.240(18) . ?
 W7 O23 1.884(19) . ?
 W7 O30 1.91(2) . ?
 W7 O24 1.922(19) . ?
 W7 O25 1.72(2) . ?
 W7 O26 1.70(3) . ?
 W9 O27 2.262(18) . ?
 W9 O2 1.926(19) 13_655 ?
 W9 O31 1.71(2) . ?
 W9 O30 1.94(2) . ?
 W9 O29 1.66(3) . ?
 W9 O4 1.93(2) 13_655 ?
 I1 O17 1.963(18) 13_655 ?
 I1 O17 1.963(18) . ?
 I1 O12 1.930(17) 13_655 ?
 I1 O12 1.930(17) . ?
 I1 O6 1.950(19) . ?
 I1 O6 1.950(19) 13_655 ?
 O19 W1 1.86(2) 13_655 ?
 O10 W2 1.890(19) 13_655 ?
 O2 W9 1.926(19) 13_655 ?
 O20 W3 1.918(19) 13_655 ?
 O4 W9 1.93(2) 13_655 ?

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
 O10 W3 O12 87.2(7) . . ?
 O10 W3 O11 156.8(8) . . ?
 O10 W3 O24 87.4(8) . . ?
 O10 W3 O20 86.7(9) . 13_655 ?
 O11 W3 O12 69.7(7) . . ?
 O24 W3 O12 86.3(7) . . ?
 O24 W3 O11 88.8(8) . . ?
 O24 W3 O20 165.7(8) . 13_655 ?
 O20 W3 O12 80.4(6) 13_655 . ?
 O20 W3 O11 91.5(9) 13_655 . ?
 O9 W3 O12 171.0(8) . . ?
 O9 W3 O10 101.2(9) . . ?
 O9 W3 O11 101.9(9) . . ?
 O9 W3 O24 96.9(9) . . ?
 O9 W3 O20 97.0(9) . 13_655 ?
 O10 W2 O6 87.4(7) 13_655 . ?
 O10 W2 O8 87.4(9) 13_655 . ?
 O10 W2 O3 156.9(8) 13_655 . ?
 O10 W2 O4 87.0(9) 13_655 . ?
 O8 W2 O6 80.3(7) . . ?
 O8 W2 O3 91.1(8) . . ?
 O8 W2 O4 166.0(8) . . ?
 O3 W2 O6 69.7(7) . . ?
 O4 W2 O6 86.6(7) . . ?
 O4 W2 O3 89.0(9) . . ?
 O5 W2 O6 170.2(9) . . ?
 O5 W2 O10 101.6(9) . 13_655 ?
 O5 W2 O8 96.1(10) . . ?
 O5 W2 O3 101.5(9) . . ?
 O5 W2 O4 97.6(10) . . ?
 O7 W4 O12 80.2(7) . . ?
 O7 W4 O23 166.4(8) . . ?
 O7 W4 O11 90.6(8) . . ?
 O23 W4 O12 86.8(7) . . ?
 O13 W4 O7 96.6(9) . . ?
 O13 W4 O12 169.8(8) . . ?
 O13 W4 O23 96.8(9) . . ?
 O13 W4 O11 99.9(9) . . ?
 O13 W4 O14 101.8(10) . . ?
 O11 W4 O12 70.5(7) . . ?
 O11 W4 O23 88.8(8) . . ?
 O14 W4 O7 87.2(8) . . ?
 O14 W4 O12 87.8(8) . . ?
 O14 W4 O23 88.3(8) . . ?
 O14 W4 O11 158.2(9) . . ?
 O19 W6 O17 87.6(8) . . ?
 O19 W6 O16 156.0(9) . . ?
 O19 W6 O21 87.2(9) . . ?
 O16 W6 O17 68.8(7) . . ?
 O16 W6 O21 87.0(8) . . ?
 O21 W6 O17 85.6(8) . . ?
 O18 W6 O17 169.5(8) . . ?
 O18 W6 O19 102.9(10) . . ?
 O18 W6 O16 100.7(9) . . ?
 O18 W6 O21 94.1(10) . . ?
 O18 W6 O20 99.5(9) . . ?
 O20 W6 O17 81.1(7) . . ?
 O20 W6 O19 89.0(8) . . ?
 O20 W6 O16 91.2(8) . . ?
 O20 W6 O21 166.3(8) . . ?
 O7 W1 O6 80.5(7) . . ?
 O7 W1 O2 166.9(8) . . ?
 O7 W1 O3 91.3(8) . . ?
 O19 W1 O7 86.9(8) 13_655 . ?
 O19 W1 O6 88.0(8) 13_655 . ?
 O19 W1 O2 87.6(8) 13_655 . ?
 O19 W1 O3 157.8(9) 13_655 . ?
 O2 W1 O6 87.5(7) . . ?
 O2 W1 O3 89.3(8) . . ?
 O3 W1 O6 69.9(7) . . ?
 O1 W1 O7 95.8(9) . . ?
 O1 W1 O6 169.0(9) . . ?
 O1 W1 O19 102.2(10) . 13_655 ?
 O1 W1 O2 97.0(9) . . ?
 O1 W1 O3 100.0(10) . . ?
 O16 W5 O17 69.1(7) . . ?
 O16 W5 O22 87.4(9) . . ?
 O8 W5 O17 81.1(7) . . ?
 O8 W5 O16 91.9(8) . . ?
 O8 W5 O14 88.3(9) . . ?
 O8 W5 O22 166.5(9) . . ?
 O15 W5 O17 169.6(8) . . ?
 O15 W5 O16 100.6(8) . . ?
 O15 W5 O8 99.1(9) . . ?
 O15 W5 O14 103.1(9) . . ?
 O15 W5 O22 94.3(10) . . ?
 O14 W5 O17 87.2(8) . . ?
 O14 W5 O16 156.0(8) . . ?
 O14 W5 O22 86.8(9) . . ?
 O22 W5 O17 86.0(8) . . ?
 O28 W8 O27 167.4(8) . . ?
 O28 W8 O21 103.2(10) . . ?
 O28 W8 O29 108.5(13) . . ?
 O28 W8 O22 103.1(10) . . ?
 O28 W8 O26 106.9(13) . . ?
 O21 W8 O27 86.2(8) . . ?
 O21 W8 O29 81.5(11) . . ?
 O21 W8 O22 86.1(9) . . ?
 O21 W8 O26 149.5(13) . . ?
 O29 W8 O27 64.2(10) . . ?
 O22 W8 O27 85.6(8) . . ?
 O22 W8 O29 148.0(13) . . ?
 O22 W8 O26 82.6(10) . . ?
 O26 W8 O27 64.8(11) . . ?
 O26 W8 O29 93.4(8) . . ?
 O23 W7 O27 85.2(8) . . ?
 O23 W7 O30 158.1(9) . . ?
 O23 W7 O24 84.3(8) . . ?
 O30 W7 O27 73.6(8) . . ?
 O30 W7 O24 88.6(8) . . ?
 O24 W7 O27 85.4(7) . . ?
 O25 W7 O27 168.4(9) . . ?
 O25 W7 O23 102.5(10) . . ?
 O25 W7 O30 99.2(11) . . ?
 O25 W7 O24 103.7(10) . . ?
 O26 W7 O27 69.0(9) . . ?
 O26 W7 O23 82.5(12) . . ?
 O26 W7 O30 94.7(11) . . ?
 O26 W7 O24 151.9(11) . . ?
 O26 W7 O25 103.2(12) . . ?
 O2 W9 O27 85.8(7) 13_655 . ?
 O2 W9 O30 157.7(8) 13_655 . ?
 O2 W9 O4 84.9(8) 13_655 13_655 ?
 O31 W9 O27 168.4(8) . . ?
 O31 W9 O2 101.8(9) . 13_655 ?
 O31 W9 O30 100.4(10) . . ?
 O31 W9 O4 103.9(10) . 13_655 ?
 O30 W9 O27 72.5(7) . . ?
 O29 W9 O27 68.6(9) . . ?
 O29 W9 O2 80.6(13) . 13_655 ?
 O29 W9 O31 103.7(12) . . ?
 O29 W9 O30 95.7(12) . . ?
 O29 W9 O4 150.9(12) . 13_655 ?
 O4 W9 O27 85.4(7) 13_655 . ?
 O4 W9 O30 88.3(9) 13_655 . ?
 O17 I1 O17 180.0 . 13_655 ?
 O12 I1 O17 90.5(8) 13_655 . ?
 O12 I1 O17 89.5(8) 13_655 13_655 ?
 O12 I1 O17 90.5(8) . 13_655 ?
 O12 I1 O17 89.5(8) . . ?
 O12 I1 O12 180.0 13_655 . ?
 O12 I1 O6 89.9(7) . . ?
 O12 I1 O6 89.9(7) 13_655 13_655 ?
 O12 I1 O6 90.1(7) . 13_655 ?
 O12 I1 O6 90.1(7) 13_655 . ?
 O6 I1 O17 90.3(8) . 13_655 ?
 O6 I1 O17 90.3(8) 13_655 . ?
 O6 I1 O17 89.7(8) . . ?
 O6 I1 O17 89.7(8) 13_655 13_655 ?
 O6 I1 O6 180.0 . 13_655 ?
 W8 O27 W9 94.8(6) . . ?
 W7 O27 W8 95.3(7) . . ?
 W7 O27 W9 94.8(7) . . ?
 W5 O17 W6 91.2(6) . . ?
 I1 O17 W6 133.0(8) . . ?
 I1 O17 W5 134.1(8) . . ?
 W1 O7 W4 163.4(11) . . ?
 W4 O12 W3 89.6(6) . . ?
 I1 O12 W3 134.2(7) . . ?
 I1 O12 W4 134.8(8) . . ?
 W1 O6 W2 90.4(6) . . ?
 I1 O6 W2 134.3(8) . . ?
 I1 O6 W1 134.0(8) . . ?
 W1 O19 W6 159.0(13) 13_655 . ?
 W6 O16 W5 126.8(10) . . ?
 W3 O10 W2 159.1(12) . 13_655 ?
 W7 O23 W4 150.1(11) . . ?
 W1 O2 W9 148.8(10) . 13_655 ?
 W7 O30 W9 119.1(11) . . ?
 W8 O21 W6 149.2(12) . . ?
 W3 O11 W4 124.6(10) . . ?
 W3 O24 W7 149.8(12) . . ?
 W5 O8 W2 163.5(12) . . ?
 W2 O3 W1 124.6(9) . . ?
 W6 O20 W3 163.5(10) . 13_655 ?
 W4 O14 W5 158.6(12) . . ?
 W9 O29 W8 131.1(13) . . ?
 W2 O4 W9 149.2(12) . 13_655 ?
 W8 O22 W5 148.7(11) . . ?
 W7 O26 W8 130.0(15) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
