#------------------------------------------------------------------------------
#$Date: 2024-07-02 05:17:58 +0300 (Tue, 02 Jul 2024) $
#$Revision: 292683 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/20/1572025.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1572025
loop_
_publ_author_name
'Demmin, Mary Elizabeth'
'Bauer, Cary'
'Ruf, Michael'
'Harakas, George N.'
_publ_section_title
;
 trans-Diaquatetrakis(tetrahydrofuran-\kO)iron(II)
 \m-carbonyl-tetradecacarbonyltetrachlorido-\m-dimethylsilanediolato-tetragalliumtetrairon(7
 Ga--Fe)(Fe--Fe) tetrahydrofuran tetrasolvate
;
_journal_coeditor_code           BT4151
_journal_issue                   6
_journal_name_full               IUCrData
_journal_paper_doi               10.1107/S2414314624006205
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac
;
[Fe (C4 H8 O1)4 (H2 O1)2] [Fe4 Ga4 (C2 H6 O2 Si) Cl4 (C O)15] , 4C4 H8 O1
;
_chemical_formula_moiety
'C17 H6 Cl4 Fe4 Ga4 O17 Si 2-, C32 H68 Fe O10 2+'
_chemical_formula_sum            'C49 H74 Cl4 Fe5 Ga4 O27 Si'
_chemical_formula_weight         1823.10
_chemical_name_systematic
;<i>trans</i>-Diaquatetrakis(tetrahydrofuran-\k<i>O</i>)iron(II)
\m-carbonyl-tetradecacarbonyltetrachlorido-\m-dimethylsilanediolato-tetragalliumtetrairon(7 <i>Ga</i>--<i>Fe</i>)(<i>Fe</i>--<i>Fe</i>)
tetrahydrofuran tetrasolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 95.5629(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1954(6)
_cell_length_b                   15.2657(7)
_cell_length_c                   39.0300(16)
_cell_measurement_reflns_used    9631
_cell_measurement_temperature    203.(2)
_cell_measurement_theta_max      27.7657
_cell_measurement_theta_min      2.4570
_cell_volume                     7232.0(6)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2019)
;
_computing_data_collection
;
APEX3 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2019)
;
_computing_molecular_graphics
;
<i>ShelXle</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      203.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest Eco, Photon II 7'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            157023
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.87
_diffrn_source_current           20.0
_diffrn_source_power             1.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.675
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.522
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         17970
_refine_ls_number_restraints     471
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+9.8448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                14164
_reflns_number_total             17970
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4151.cif
_cod_data_source_block           I
_cod_database_code               1572025
_shelx_hkl_file
;
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   8  -1   0 103.745 6.64826   2
   8  -1   0 108.791 6.61940   1
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   8   1   0 124.306 6.63282   2
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   2  -2   0 2243.68 70.8621   1
   2  -2   0 2266.49 70.8344   2
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   7   4  -2 37.7720 4.00083   1
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   7   4  -2 41.8098 3.72125   2
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   5  -4  -2 1688.82 51.2256   2
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   5   4  -2 1697.47 50.8877   2
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   4  -4  -2 663.826 21.1827   1
   4  -4  -2 653.261 21.0775   2
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   4   4  -2 659.390 20.7371   2
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   6  -2 -11 2085.01 62.8086   3
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   6   2 -11 2071.61 63.0093   3
   6   2 -11 2030.01 62.2367   1
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   5   2 -11 8.01030 2.13797   1
   5   2 -11 6.82593 1.57709   2
   5   2 -11 6.33598 2.74779   3
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   4   2 -11 4706.05 139.414   1
   4   2 -11 4651.44 139.399   1
  -4   2  11 4711.96 139.725   2
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   3  -2 -11 1941.77 60.3887   1
   3  -2 -11 2042.24 60.3895   3
  -3   2  11 2024.76 60.2565   1
   3   2 -11 1975.28 60.8200   3
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   3   2 -11 2030.55 59.8987   1
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   2  -2 -11 26.1263 2.03590   2
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   8   3 -11 104.583 7.46305   3
   8   3 -11 95.4436 5.28600   2
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   7  -3 -11 371.747 13.4852   2
   7  -3 -11 393.809 13.8597   1
   7  -3 -11 390.578 14.3719   3
   7   3 -11 382.645 13.4034   1
   7   3 -11 416.420 14.5420   3
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   7   3 -11 388.467 12.8926   2
   7   3 -11 393.328 13.5426   1
  -7   3  11 377.675 14.0991   1
  -7   3  11 380.120 13.6833   2
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   6   3 -11 44.2703 3.23379   2
   6   3 -11 38.6868 4.14676   3
   6   3 -11 34.4986 3.12541   1
   6   3 -11 41.6247 3.97825   1
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   5   3 -11 72.4093 4.30533   1
   5   3 -11 91.8798 4.39655   1
   5   3 -11 83.7328 3.61988   2
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   4  -3 -11 518.469 17.0014   1
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   4   3 -11 544.365 16.4563   1
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   3  -3 -11 1795.20 56.9888   1
   3  -3 -11 1888.21 56.8509   2
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   3  -3 -11 1847.42 57.0226   1
   3   3 -11 1912.04 56.4494   1
   3   3 -11 1881.10 56.4415   1
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   2  -3 -11 561.750 17.8602   1
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   2   0 -50 7.45860 4.21887   1
  -1   0  50 2.78848 4.55047   2
   1   0 -50 2.71048 4.26021   1
   1   0 -50 3.15097 4.63289   1
   0   0  50 46.9346 5.65020   2
   0   0  50 46.0975 6.03841   2
  -1   0 -50 83.0153 7.33584   1
   1   0  50 68.8406 6.99684   2
   2   0  50 12.2087 5.37142   2
  -2   0 -50 17.9259 5.84277   1
   3   0  50 2.67431 5.96470   2
  -3   0 -50 14.2141 5.93441   1
   5  -1 -50 11.7704 4.33376   1
   5  -1 -50 12.5016 4.10681   1
  -5  -1  50 14.2905 3.42798   2
  -5  -1  50 8.93975 3.78897   2
   5   1 -50 7.06644 4.64461   3
  -5   1  50 15.9838 4.34535   2
  -4  -1  50 -0.7557 3.30500   2
  -4  -1  50 1.10724 3.39961   2
   4  -1 -50 0.65526 4.20499   1
   4  -1 -50 2.78311 3.87158   1
  -4   1  50 -1.6646 4.43083   2
  -4   1  50 1.09918 3.82544   2
   4   1 -50 1.54010 3.13443   1
   4   1 -50 -1.9020 3.00363   1
   4   1 -50 9.29621 4.50421   3
   3  -1 -50 0.32445 4.30955   1
  -3  -1  50 -1.1408 3.47586   2
   3  -1 -50 -3.4155 3.83188   1
  -3  -1  50 -0.0315 3.56689   2
   3   1 -50 -1.7133 3.33277   1
  -3   1  50 -1.0611 4.05613   2
   3   1 -50 -0.2948 3.63221   1
  -3   1  50 1.68343 4.05351   2
   3   1 -50 6.56102 4.55636   3
  -2  -1  50 6.61703 4.08419   2
   2  -1 -50 1.14345 4.12059   1
   2  -1 -50 4.29653 4.31824   1
  -2  -1  50 2.77351 3.74409   2
  -2   1  50 -2.9257 5.15379   2
  -2   1  50 -8.3181 3.98823   2
   2   1 -50 1.02624 3.73260   1
   2   1 -50 2.43171 3.89818   1
  -1  -1  50 10.3565 4.26453   2
  -1  -1  50 -0.4646 4.22747   2
   1  -1 -50 3.18301 4.50078   1
   1   1 -50 0.62813 3.94341   1
  -1   1  50 3.25780 4.60077   2
  -1   1  50 -0.1610 4.35372   2
   1   1 -50 3.54106 4.32833   1
   0  -1  50 20.8293 6.07498   2
   0  -1  50 22.9140 5.03655   2
   0  -1 -50 17.1993 5.64262   1
   0   1  50 23.8656 5.36326   2
   0   1  50 27.3727 5.97990   2
   0   1 -50 34.4355 5.54980   1
   0   1 -50 27.2586 4.99000   1
  -1  -1 -50 18.5922 6.04018   1
   1  -1  50 10.2610 4.84890   2
   1  -1  50 21.2606 6.51655   2
  -1   1 -50 21.6855 5.25968   1
   1   1  50 6.69442 5.24305   2
  -2  -1 -50 -3.1719 5.29579   1
   2  -1  50 3.32670 4.99890   2
  -2   1 -50 4.19194 5.01686   1
   2   1  50 3.49010 5.49948   2
   5  -2 -50 3.59527 4.68696   1
   5  -2 -50 0.64404 4.07832   1
  -5   2  50 3.12984 4.81372   2
  -5   2  50 2.22649 4.05300   2
   5   2 -50 3.88779 4.97693   3
   4  -2 -50 3.00050 4.69490   1
   4  -2 -50 3.38876 4.10903   1
  -4   2  50 -6.3889 4.62330   2
  -4   2  50 3.03743 4.08084   2
   4   2 -50 7.26348 5.01941   3
  -3  -2  50 18.7892 3.68780   2
   3  -2 -50 20.8627 4.68830   1
   3  -2 -50 20.4062 5.43375   1
  -3   2  50 19.6924 5.37685   2
   3   2 -50 15.4598 3.54284   1
   3   2 -50 17.8150 5.14380   3
   3   2 -50 12.5766 3.54866   1
  -2  -2  50 4.97050 3.75121   2
   2  -2 -50 3.02752 4.77399   1
  -2  -2  50 5.42724 3.64721   2
  -2   2  50 12.8359 4.63875   2
   2   2 -50 7.23714 3.70905   1
  -2   2  50 12.6118 5.09589   2
   2   2 -50 7.72376 4.81175   3
   2   2 -50 9.24380 3.74853   1
  -1  -2  50 2.79984 4.05909   2
  -1  -2  50 11.3996 4.19019   2
   1  -2 -50 5.67718 5.11853   1
  -1   2  50 6.63414 4.73232   2
  -1   2  50 6.49467 4.75448   2
   1   2 -50 8.93082 4.08653   1
   1   2 -50 3.63966 3.77396   1
   1   2 -50 7.24166 4.57671   3
   0  -2  50 5.80835 4.33548   2
   0  -2 -50 -0.6623 5.32680   1
   0  -2  50 -1.2819 4.24579   2
   0   2 -50 4.66464 4.34835   1
   0   2  50 2.80328 5.06257   2
   0   2 -50 1.45684 4.19022   1
   0   2 -50 5.48839 4.72973   3
   1  -2  50 23.1956 5.20761   2
  -1  -2 -50 15.3724 5.97261   1
  -1   2 -50 30.5554 5.38162   1
   1   2  50 26.6397 5.76085   2
   2  -2  50 3.59385 4.87449   2
  -2  -2 -50 6.92440 5.81241   1
  -2   2 -50 2.68083 5.21520   1
   2   2  50 5.24139 5.65023   2
   5  -3 -50 7.07015 5.27520   1
  -5   3  50 1.71698 4.90554   2
   5   3 -50 0.05389 5.27042   3
  -5   3  50 1.79404 4.41059   2
   4  -3 -50 5.87416 5.27060   1
   4   3 -50 -0.2171 5.27642   3
  -4   3  50 2.06239 5.19092   2
   3  -3 -50 14.0359 5.58343   1
   3   3 -50 16.3648 5.54861   3
  -3   3  50 12.3844 5.17104   2
  -3   3  50 13.0764 5.30502   2
   2  -3 -50 4.95434 4.83939   1
  -2  -3  50 3.23790 3.66945   2
  -2  -3  50 2.70908 3.59502   2
   2   3 -50 8.15510 3.51116   1
  -2   3  50 4.65411 5.47191   2
   2   3 -50 3.14354 4.99163   3
   2   3 -50 10.2529 3.53941   1
  -1  -3  50 6.08482 3.98918   2
   1  -3 -50 4.92159 5.29601   1
  -1  -3  50 -1.9868 3.77718   2
   1   3 -50 5.06740 3.86722   1
   1   3 -50 12.4771 5.44750   3
   1   3 -50 -2.8359 3.64226   1
  -1   3  50 1.72240 5.14081   2
   0  -3  50 24.2833 4.77842   2
   0  -3  50 23.7212 4.62074   2
   0  -3 -50 15.0287 5.70661   1
   0   3  50 15.1486 5.98023   2
   0   3 -50 28.6662 4.83997   1
   1  -3  50 -1.2608 4.40283   2
  -1  -3 -50 -2.0818 5.28562   1
  -1   3 -50 -0.0931 4.40986   1
   1   3  50 1.06976 5.59171   2
   2  -3  50 4.38089 4.85358   2
  -2  -3 -50 2.09954 6.01608   1
  -2   3 -50 -5.4171 4.76400   1
   2   3  50 -1.0150 5.14599   2
   4  -4 -50 24.7579 6.37676   1
   4   4 -50 33.6268 6.15168   3
  -4   4  50 28.5400 6.53491   2
   3  -4 -50 5.64545 5.26810   1
   3   4 -50 -2.7022 5.32409   3
  -3   4  50 5.07946 5.54533   2
  -2  -4  50 4.58839 3.51040   2
  -2  -4  50 1.69437 3.12443   2
   2  -4 -50 -2.7316 5.12764   1
   2   4 -50 0.45856 3.03701   1
  -2   4  50 -3.5742 5.04093   2
   2   4 -50 -1.4852 4.90619   3
   1  -4 -50 23.2796 6.20410   1
  -1  -4  50 12.3007 4.10135   2
  -1  -4  50 17.2809 4.04303   2
   1   4 -50 14.1548 3.93661   1
  -1   4  50 17.1365 5.44306   2
   0  -4 -50 -4.5582 5.28639   1
   0  -4  50 0.75611 4.00589   2
   0  -4  50 3.20753 4.00242   2
   0   4 -50 9.30424 4.15651   1
   0   4 -50 -2.2837 3.94202   1
   0   4  50 -0.0011 5.63932   2
  -1  -4 -50 -3.6415 5.65675   1
   1  -4  50 2.64987 4.30994   2
   1  -4  50 -1.3869 4.21003   2
  -1   4 -50 3.75516 4.61833   1
   1   4  50 4.24131 5.70284   2
   3  -5 -50 3.88352 5.73505   1
   3   5 -50 14.4005 6.24957   3
  -3   5  50 7.55668 6.14485   2
   2  -5 -50 6.39324 5.78249   1
  -2   5  50 -4.0272 5.61216   2
   2   5 -50 2.35541 5.82808   3
  -1  -5  50 19.4387 4.08762   2
   1  -5 -50 10.8103 5.89518   1
  -1  -5  50 9.83320 3.96125   2
   1   5 -50 21.9776 3.95565   1
   1   5 -50 20.7696 3.96673   1
  -1   5  50 8.00313 5.62312   2
   0  -5  50 -1.9384 3.91276   2
   0  -5  50 7.08534 4.14206   2
   0  -5 -50 3.10309 6.12290   1
   0   5 -50 2.09387 4.12100   1
   0   5  50 0.62744 6.05294   2
   0   5 -50 4.01207 4.16268   1
  -4   0  51 -0.2212 4.10249   2
  -4   0  51 3.00938 3.77524   2
   4   0 -51 -4.6701 3.88423   1
   4   0 -51 3.81115 3.69794   1
  -3   0  51 -3.3890 3.77486   2
  -3   0  51 -2.1140 3.90157   2
   3   0 -51 1.51584 3.88121   1
   3   0 -51 2.11729 3.80234   1
   2   0 -51 -3.8735 4.09929   1
   2   0 -51 6.99282 4.25325   1
  -2   0  51 1.73187 4.05804   2
  -2   0  51 3.35135 4.26405   2
  -1   0  51 2.36559 4.28960   2
   1   0 -51 -1.6322 4.44358   1
  -1   0  51 0.80962 4.62292   2
   1   0 -51 2.59119 4.26999   1
   0   0 -51 0.83792 4.77338   1
   0   0  51 -1.4919 4.71550   2
   0   0  51 4.32159 4.91098   2
  -1   0 -51 -2.8038 4.97414   1
   1   0  51 2.07208 4.97238   2
   4  -1 -51 -4.4673 4.11881   1
   4  -1 -51 1.08380 3.73372   1
  -4  -1  51 7.08886 3.51624   2
   4   1 -51 0.34717 3.35073   1
  -4   1  51 -2.8731 4.48442   2
   4   1 -51 2.46884 3.15631   1
  -4   1  51 4.23673 3.96077   2
  -3  -1  51 5.99482 3.59546   2
  -3  -1  51 6.92782 3.87896   2
   3  -1 -51 4.54472 4.73513   1
   3  -1 -51 6.63480 4.21878   1
   3   1 -51 3.34151 3.57746   1
   3   1 -51 9.07903 3.80328   1
  -3   1  51 4.79484 4.27459   2
  -3   1  51 3.15713 4.26480   2
  -2  -1  51 6.06212 4.10719   2
  -2  -1  51 20.6953 4.28600   2
   2  -1 -51 15.9660 4.92100   1
   2  -1 -51 27.3025 5.00807   1
   2   1 -51 13.3352 4.38214   1
   2   1 -51 17.8376 4.25203   1
  -2   1  51 16.7489 4.70041   2
  -2   1  51 14.2582 4.66618   2
  -1  -1  51 9.56161 4.27576   2
   1  -1 -51 4.72595 4.76002   1
  -1  -1  51 -2.7998 4.51317   2
  -1   1  51 0.74846 4.62111   2
  -1   1  51 2.58738 4.97365   2
   1   1 -51 6.49250 4.28845   1
   1   1 -51 2.77570 4.45220   1
   0  -1  51 8.97795 4.66130   2
   0  -1  51 5.51579 5.06923   2
   0  -1 -51 13.4417 5.42663   1
   0   1 -51 3.15871 4.58213   1
   0   1  51 14.4347 5.11343   2
  -1  -1 -51 4.97957 5.41472   1
   1  -1  51 4.57197 4.81726   2
   1   1  51 6.72454 5.28685   2
  -1   1 -51 0.19087 4.65361   1
   4  -2 -51 9.51303 4.21431   1
   4  -2 -51 5.79651 4.64739   1
   4   2 -51 -6.4763 4.70134   3
  -4   2  51 10.9144 4.43970   2
  -4   2  51 1.59120 4.99638   2
  -3  -2  51 -0.4739 3.37202   2
   3  -2 -51 -0.6718 4.82401   1
  -3  -2  51 0.51109 3.34465   2
   3  -2 -51 -3.2611 4.74907   1
   3   2 -51 2.07712 3.16967   1
   3   2 -51 0.36951 4.54622   3
  -3   2  51 8.74462 5.10127   2
  -3   2  51 1.24995 4.24838   2
  -2  -2  51 0.81538 3.73584   2
  -2  -2  51 1.26310 3.87787   2
   2  -2 -51 7.83182 4.91080   1
  -2   2  51 7.74815 5.17284   2
   2   2 -51 6.55160 3.76323   1
   2   2 -51 3.33016 3.80393   1
  -2   2  51 5.47720 4.79445   2
   2   2 -51 -0.9744 4.54000   3
   1  -2 -51 43.2947 6.58026   1
  -1  -2  51 23.9146 4.54122   2
  -1  -2  51 29.4276 4.71987   2
   1   2 -51 29.4976 4.82305   1
   1   2 -51 29.4501 5.03230   1
   0  -2 -51 3.41737 5.26756   1
   0  -2  51 -8.0487 4.12793   2
   0  -2  51 2.70113 4.64409   2
   0   2 -51 6.69969 4.42257   1
   0   2  51 -1.5491 4.99871   2
   0   2 -51 0.71732 4.35757   1
  -1  -2 -51 -0.9289 5.26237   1
   1  -2  51 3.91118 5.06760   2
   1   2  51 10.6419 5.18047   2
  -1   2 -51 7.08610 4.87714   1
   3  -3 -51 7.61163 5.28789   1
   3   3 -51 9.38596 5.32651   3
  -3   3  51 9.00867 5.35855   2
  -2  -3  51 -0.8491 3.44722   2
  -2  -3  51 8.01627 3.62690   2
   2  -3 -51 15.1409 5.71836   1
   2   3 -51 -4.1313 5.06992   3
   2   3 -51 2.18353 3.34529   1
  -2   3  51 2.04365 5.41891   2
   2   3 -51 2.96725 3.51047   1
  -1  -3  51 4.13089 4.10322   2
   1  -3 -51 -0.3298 5.43519   1
  -1  -3  51 11.5684 4.24138   2
   1   3 -51 1.52989 3.84613   1
   1   3 -51 9.56321 4.11843   1
   1   3 -51 6.27934 5.20637   3
  -1   3  51 9.24485 5.50139   2
   0  -3 -51 0.38641 5.26186   1
   0  -3  51 5.62214 4.52344   2
   0  -3  51 9.48930 4.35361   2
   0   3 -51 -2.6663 3.95663   1
   0   3 -51 3.23064 4.47635   1
   0   3  51 -2.0621 5.01411   2
  -2  -4  51 3.61200 3.47171   2
   2  -4 -51 12.0760 5.95877   1
   2   4 -51 10.0062 5.78495   3
   2   4 -51 2.57279 3.12727   1
  -2   4  51 8.57735 5.68836   2
   1  -4 -51 7.23733 5.82680   1
  -1  -4  51 4.87954 3.69916   2
  -1   4  51 11.8137 5.94639   2
   1   4 -51 4.59408 3.82070   1
  -2   0  52 7.96647 4.48654   2
   2   0 -52 4.80903 4.85414   1
   1   0 -52 13.2241 5.20934   1
  -1   0  52 21.5389 5.42531   2
   0   0   0    0.00    0.00   0
 _exptl_absorpt_process_details
)
 SADABS 2016/2 (Krause et al., 2015)
 _exptl_absorpt_correction_type   multi-scan
 _exptl_absorpt_correction_T_max  0.7457
 _exptl_absorpt_correction_T_min  0.6508
 _exptl_special_details
)
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71062   12.191   15.256   39.028   90.004   95.526   89.970
)
;
_shelx_hkl_checksum              42287
_shelx_res_file
;
TITL EMD2252022_0m.res in P2(1)/c
    EMD2252022_0m.res
    created by SHELXL-2018/3 at 13:44:12 on 06-Jun-2024
REM Old TITL EMD2252022_0m_a.res in P2(1)
REM SHELXT solution in P2(1)/c: R1 0.283, Rweak 0.025, Alpha 0.060
REM <I/s>   1.771 for  589 systematic absences,  Orientation as input
REM Formula found by SHELXT:  C44 Cl6 Fe Ga9 O30
CELL  0.71073  12.1954   15.2657   39.0300   90.0000   95.5629   90.0000
ZERR    4.000   0.0006    0.0007    0.0016    0.0000    0.0016    0.0000
LATT  1
SYMM -X, 1/2+Y, 1/2-Z
SFAC C Cl Fe Ga O Si H
UNIT 196 16 20 16 108 4 296
OMIT 0 0 4
OMIT 1 1 0
OMIT 0 1 4
OMIT 1 0 4
OMIT -1 1 2
OMIT 0 2 1
OMIT 1 1 1
OMIT -1 1 1
ACTA
TEMP -70.150
SIZE 0.055 0.13 0.15
L.S. 10
BOND
DFIX 0.9584 0.003 O52 H52a O52 H52b O51 H51a O51 H51b
DFIX 1.5151 0.006 H52a H52b H51a H51b
REM SADI 0.01 C2_6 C3_6 C2_6 C3a_6 C4_6 C3_6 C4_6 C3a_6
REM SADI 0.01 C2_8 C3_8 C2_8 C3a_8 C4_8 C3_8 C4_8 C3a_8
SADI 0.01 O1_5 H51a O1_6 H51b O1_7 H51b O1_8 H52a O1_9 H52b O1_10 H52b
EXYZ o1_7 o1_7
REM EADP o1_8 o1_9
LIST 4
FMAP 2
PLAN 10
SAME_THF O1 > C4
WGHT    0.039000    9.844800
FVAR       0.20487   0.48648   0.48359
GA1   4    0.779570    0.400515    0.580894    11.00000    0.04209    0.03764 =
         0.05565    0.01288   -0.00741   -0.00983
GA2   4    0.680400    0.229254    0.594175    11.00000    0.03962    0.03366 =
         0.03902   -0.00433    0.00611   -0.00954
GA3   4    0.794720    0.097183    0.647782    11.00000    0.05203    0.02605 =
         0.04740   -0.00005    0.01476   -0.00551
GA4   4    1.009527    0.127827    0.688902    11.00000    0.06098    0.03284 =
         0.04970    0.01046    0.00277    0.00230
FE1   3    0.606636    0.348376    0.554835    11.00000    0.04329    0.05107 =
         0.04739    0.00342   -0.00805   -0.00749
FE2   3    0.606968    0.152251    0.641241    11.00000    0.04755    0.03447 =
         0.05100   -0.00626    0.01978   -0.01122
FE3   3    0.892494    0.002296    0.692347    11.00000    0.07375    0.02918 =
         0.05874    0.01249    0.02100    0.00168
FE4   3    0.704369    0.072297    0.590343    11.00000    0.05049    0.03461 =
         0.05480   -0.01669    0.01537   -0.01308
CL2   2    0.914265    0.426946    0.549053    11.00000    0.06289    0.10430 =
         0.09842    0.05485    0.01196   -0.01792
CL3   2    1.033037    0.220606    0.731901    11.00000    0.11458    0.05911 =
         0.04912    0.00162   -0.01329   -0.00389
CL4   2    1.174613    0.114362    0.671543    11.00000    0.05675    0.06542 =
         0.09929    0.01604    0.00727    0.00845
SI1   6    0.938465    0.278124    0.631902    11.00000    0.04209    0.03052 =
         0.04466    0.00823   -0.00394   -0.00931
FE5   3    0.268106    0.686050    0.627083    11.00000    0.03766    0.02874 =
         0.04327    0.00509   -0.00214   -0.00448
CL1   2    0.778260    0.514653    0.615087    11.00000    0.07530    0.03682 =
         0.11775   -0.01141   -0.03154    0.00027
O51   5    0.344853    0.590979    0.659396    11.00000    0.04905    0.03558 =
         0.05676    0.00989   -0.01132   -0.00268
H51A  7    0.318275    0.535493    0.666608    11.00000    0.05780
H51B  7    0.419262    0.593901    0.669703    11.00000    0.08245
O52   5    0.190903    0.777994    0.593883    11.00000    0.04894    0.03907 =
         0.06828    0.02082   -0.01061   -0.00995
C1    1    1.053707    0.264129    0.604889    11.00000    0.04564    0.08020 =
         0.07176    0.02857    0.00820   -0.00527
AFIX 137
H1A   7    1.069947    0.320358    0.594369    11.00000   -1.50000
H1B   7    1.033151    0.221062    0.586778    11.00000   -1.50000
H1C   7    1.119094    0.243551    0.619206    11.00000   -1.50000
AFIX   0
C2    1    0.966080    0.367861    0.663049    11.00000    0.08234    0.03451 =
         0.06957    0.00208   -0.03227   -0.01318
AFIX 137
H2A   7    0.970605    0.423386    0.650663    11.00000   -1.50000
H2B   7    1.035988    0.356934    0.676979    11.00000   -1.50000
H2C   7    0.906348    0.371037    0.678088    11.00000   -1.50000
AFIX   0
H52A  7    0.212724    0.835868    0.588059    11.00000   -1.20000
H52B  7    0.118126    0.771386    0.582646    11.00000   -1.20000
RESI 1 THF
O1    5    0.229528    0.586909    0.588590    11.00000    0.06862    0.03977 =
         0.04166    0.00151   -0.00367   -0.00948
C1    1    0.225697    0.600782    0.552175    11.00000    0.13352    0.08208 =
         0.04877    0.00733   -0.01022   -0.01529
AFIX  23
H1A   7    0.294257    0.629295    0.546226    11.00000   -1.20000
H1B   7    0.162362    0.638508    0.544116    11.00000   -1.20000
AFIX   0
C2    1    0.214036    0.515548    0.536636    11.00000    0.36666    0.09827 =
         0.05976   -0.02177    0.04944   -0.04328
AFIX  23
H2A   7    0.137893    0.507920    0.525741    11.00000   -1.20000
H2B   7    0.265172    0.509773    0.518553    11.00000   -1.20000
AFIX   0
C3    1    0.237908    0.449957    0.562287    11.00000    0.10460    0.06086 =
         0.08907   -0.02385    0.01400   -0.00151
AFIX  23
H3A   7    0.315218    0.429823    0.562805    11.00000   -1.20000
H3B   7    0.188116    0.398980    0.558313    11.00000   -1.20000
AFIX   0
C4    1    0.218639    0.495739    0.594135    11.00000    0.20470    0.04251 =
         0.05387   -0.00513    0.00528   -0.02812
AFIX  23
H4A   7    0.143804    0.482409    0.600503    11.00000   -1.20000
H4B   7    0.272865    0.476340    0.613139    11.00000   -1.20000
AFIX   0
RESI 2 THF
O1    5    0.112469    0.671093    0.647236    11.00000    0.04690    0.02948 =
         0.07817    0.00681    0.01490   -0.00146
C1    1    0.038449    0.742079    0.653808    11.00000    0.07022    0.04047 =
         0.12529    0.01049    0.02861    0.01163
AFIX  23
H1A   7    0.011183    0.771229    0.631971    11.00000   -1.20000
H1B   7    0.077119    0.786094    0.669206    11.00000   -1.20000
AFIX   0
C2    1   -0.053745    0.703666    0.670179    11.00000    0.06366    0.06158 =
         0.08752    0.00150    0.02320    0.01021
AFIX  23
H2A   7   -0.119648    0.698092    0.653398    11.00000   -1.20000
H2B   7   -0.072662    0.740411    0.689661    11.00000   -1.20000
AFIX   0
C3    1   -0.014239    0.615757    0.682558    11.00000    0.07526    0.05312 =
         0.05814   -0.00079    0.01923   -0.00627
AFIX  23
H3A   7    0.022860    0.619034    0.706235    11.00000   -1.20000
H3B   7   -0.075841    0.573405    0.682095    11.00000   -1.20000
AFIX   0
C4    1    0.064518    0.591145    0.657520    11.00000    0.05762    0.03644 =
         0.10283    0.01660    0.02604   -0.00516
AFIX  23
H4A   7    0.122039    0.551495    0.668367    11.00000   -1.20000
H4B   7    0.025728    0.561079    0.637383    11.00000   -1.20000
AFIX   0
RESI 3 THF
O1    5    0.308535    0.778242    0.667550    11.00000    0.06942    0.03619 =
         0.05399   -0.00227   -0.00021   -0.01199
C1    1    0.326539    0.870328    0.664212    11.00000    0.13843    0.04775 =
         0.08628   -0.00332    0.00730   -0.03631
AFIX  23
H1A   7    0.263766    0.897553    0.650108    11.00000   -1.20000
H1B   7    0.394474    0.881069    0.652876    11.00000   -1.20000
AFIX   0
C2    1    0.337013    0.906916    0.698242    11.00000    0.21902    0.06164 =
         0.09812   -0.02157   -0.01053   -0.03273
AFIX  23
H2A   7    0.410279    0.934671    0.702991    11.00000   -1.20000
H2B   7    0.280088    0.952499    0.699999    11.00000   -1.20000
AFIX   0
C3    1    0.324411    0.840080    0.722657    11.00000    0.19025    0.07808 =
         0.07781   -0.03050    0.00648   -0.00023
AFIX  23
H3A   7    0.261318    0.853389    0.735954    11.00000   -1.20000
H3B   7    0.391728    0.835410    0.738900    11.00000   -1.20000
AFIX   0
C4    1    0.305066    0.758078    0.703682    11.00000    0.13510    0.06243 =
         0.04977   -0.00499    0.00206   -0.00564
AFIX  23
H4A   7    0.362617    0.714627    0.711275    11.00000   -1.20000
H4B   7    0.232325    0.733475    0.707726    11.00000   -1.20000
AFIX   0
RESI 4 THF
O1    5    0.422105    0.707372    0.605974    11.00000    0.04377    0.04320 =
         0.07347    0.00906    0.01138   -0.00463
C1    1    0.508075    0.645573    0.602888    11.00000    0.07367    0.08006 =
         0.18607    0.05188    0.05559    0.02605
AFIX  23
H1A   7    0.480296    0.593961    0.589349    11.00000   -1.20000
H1B   7    0.540106    0.625686    0.625851    11.00000   -1.20000
AFIX   0
C2    1    0.590332    0.693567    0.584950    11.00000    0.14180    0.12708 =
         0.41237    0.14679    0.18206    0.06527
AFIX  23
H2A   7    0.648189    0.718019    0.601808    11.00000   -1.20000
H2B   7    0.625642    0.653791    0.569263    11.00000   -1.20000
AFIX   0
C3    1    0.534728    0.761391    0.566155    11.00000    0.09913    0.12639 =
         0.09304    0.02097    0.03063   -0.03827
AFIX  23
H3A   7    0.502622    0.740899    0.543286    11.00000   -1.20000
H3B   7    0.583984    0.811799    0.563172    11.00000   -1.20000
AFIX   0
C4    1    0.450759    0.783127    0.588007    11.00000    0.12044    0.08276 =
         0.32344    0.10483    0.13869    0.03502
AFIX  23
H4A   7    0.478028    0.829088    0.604591    11.00000   -1.20000
H4B   7    0.385076    0.806115    0.573964    11.00000   -1.20000
AFIX   0
RESI 5 THF
O1    5    0.277408    0.437120    0.682686    11.00000    0.08260    0.03555 =
         0.05499    0.00656    0.01795    0.00895
C1    1    0.272398    0.432536    0.718747    11.00000    0.10617    0.06128 =
         0.05602   -0.00152    0.02400    0.01687
AFIX  23
H1A   7    0.194733    0.433082    0.724138    11.00000   -1.20000
H1B   7    0.310705    0.483414    0.730177    11.00000   -1.20000
AFIX   0
C2    1    0.326094    0.350864    0.730894    11.00000    0.15377    0.10477 =
         0.06024    0.02385    0.01796    0.04169
AFIX  23
H2A   7    0.384336    0.362976    0.749772    11.00000   -1.20000
H2B   7    0.271653    0.310418    0.739563    11.00000   -1.20000
AFIX   0
C3    1    0.373765    0.312233    0.701593    11.00000    0.09936    0.06098 =
         0.07581    0.00162    0.00346    0.02468
AFIX  23
H3A   7    0.362096    0.248056    0.700858    11.00000   -1.20000
H3B   7    0.453791    0.324320    0.702726    11.00000   -1.20000
AFIX   0
C4    1    0.315028    0.354672    0.671473    11.00000    0.09613    0.04332 =
         0.05488   -0.00066    0.01449    0.01296
AFIX  23
H4A   7    0.364952    0.362976    0.653191    11.00000   -1.20000
H4B   7    0.251896    0.318213    0.662173    11.00000   -1.20000
AFIX   0
PART 1 21
RESI 6 THF
O1    5    0.551815    0.599627    0.688687    21.00000    0.08856    0.07242 =
         0.16998    0.01912   -0.06808    0.00316
C1    1    0.606266    0.519584    0.693876    21.00000    0.13416    0.13481 =
         0.17284   -0.09051   -0.07499    0.06146
AFIX  23
H1A   7    0.618835    0.492660    0.671514    21.00000   -1.20000
H1B   7    0.561776    0.478748    0.706559    21.00000   -1.20000
AFIX   0
C2    1    0.708797    0.537404    0.713400    21.00000    0.04666    0.09368 =
         0.12981   -0.01150    0.01461   -0.00236
AFIX  23
H2A   7    0.767292    0.548791    0.698065    21.00000   -1.20000
H2B   7    0.731537    0.487634    0.728732    21.00000   -1.20000
AFIX   0
C3    1    0.687738    0.614268    0.733118    21.00000    0.16686    0.12996 =
         0.14252   -0.05491   -0.09145    0.02283
AFIX  23
H3A   7    0.756149    0.647302    0.740068    21.00000   -1.20000
H3B   7    0.650236    0.599680    0.753772    21.00000   -1.20000
AFIX   0
C4    1    0.614417    0.662345    0.707197    21.00000    0.11376    0.04080 =
         0.54372   -0.01716   -0.13601   -0.01941
AFIX  23
H4A   7    0.566391    0.703173    0.718599    21.00000   -1.20000
H4B   7    0.658263    0.696424    0.691798    21.00000   -1.20000
AFIX   0
PART 2 -21
RESI 7 THF
O1    5    0.526494    0.594378    0.701313   -21.00000    0.05365    0.07034 =
         0.08150   -0.01780   -0.02798   -0.01107
C1    1    0.588630    0.519277    0.707144   -21.00000    0.07132    0.04415 =
         0.13030    0.03368   -0.03370   -0.01103
AFIX  23
H1A   7    0.591833    0.486304    0.685422   -21.00000   -1.20000
H1B   7    0.555783    0.481053    0.723912   -21.00000   -1.20000
AFIX   0
C2    1    0.697013    0.546495    0.720526   -21.00000    0.09575    0.16889 =
         0.13303    0.08055   -0.02223    0.03984
AFIX  23
H2A   7    0.753719    0.513401    0.709404   -21.00000   -1.20000
H2B   7    0.708271    0.536484    0.745683   -21.00000   -1.20000
AFIX   0
C3    1    0.703767    0.638478    0.712893   -21.00000    0.05240    0.10790 =
         0.17524   -0.00842   -0.00972   -0.02043
AFIX  23
H3A   7    0.725255    0.648959    0.689421   -21.00000   -1.20000
H3B   7    0.755151    0.669629    0.729928   -21.00000   -1.20000
AFIX   0
C4    1    0.587471    0.662742    0.715924   -21.00000    0.07268    0.22841 =
         0.26570   -0.20065   -0.04540    0.03407
AFIX  23
H4A   7    0.574103    0.670133    0.740374   -21.00000   -1.20000
H4B   7    0.568537    0.718069    0.703500   -21.00000   -1.20000
AFIX   0
PART 0
RESI 8 THF
O1    5    0.240161    0.934998    0.570585    11.00000    0.10879    0.03729 =
         0.08024    0.01164    0.03427   -0.00650
C1    1    0.280545    0.946521    0.538121    11.00000    0.18660    0.05835 =
         0.08239    0.00945    0.05396    0.01472
AFIX  23
H1A   7    0.250871    0.900473    0.521930    11.00000   -1.20000
H1B   7    0.361969    0.942784    0.540390    11.00000   -1.20000
AFIX   0
C2    1    0.244999    1.032473    0.525489    11.00000    0.20534    0.08110 =
         0.09439    0.03025    0.05005    0.04115
AFIX  23
H2A   7    0.305105    1.062485    0.514811    11.00000   -1.20000
H2B   7    0.180427    1.027367    0.508166    11.00000   -1.20000
AFIX   0
C3    1    0.216829    1.079546    0.554890    11.00000    0.24330    0.05782 =
         0.10460    0.02201    0.06578    0.04240
AFIX  23
H3A   7    0.144215    1.108166    0.549842    11.00000   -1.20000
H3B   7    0.272525    1.125445    0.561170    11.00000   -1.20000
AFIX   0
C4    1    0.213013    1.017793    0.583074    11.00000    0.13560    0.06129 =
         0.09220    0.00920    0.05293    0.01425
AFIX  23
H4A   7    0.266317    1.034944    0.602677    11.00000   -1.20000
H4B   7    0.138347    1.016605    0.591010    11.00000   -1.20000
AFIX   0
PART 1 31
RESI 9 THF
O1    5    0.003433    0.745426    0.556021    31.00000    0.07725    0.14156 =
         0.17061    0.08012   -0.07161   -0.05893
C1    1   -0.013002    0.781532    0.523050    31.00000    0.05058    0.14268 =
         0.11034    0.07693   -0.01173   -0.01345
AFIX  23
H1A   7    0.055067    0.778042    0.511205    31.00000   -1.20000
H1B   7   -0.036108    0.843574    0.524052    31.00000   -1.20000
AFIX   0
C2    1   -0.098710    0.728930    0.505819    31.00000    0.12159    0.13538 =
         0.04744   -0.00072   -0.01311    0.01737
AFIX  23
H2A   7   -0.066565    0.681985    0.492429    31.00000   -1.20000
H2B   7   -0.147241    0.765433    0.489797    31.00000   -1.20000
AFIX   0
C3    1   -0.160476    0.691588    0.531649    31.00000    0.09725    0.19866 =
         0.11884    0.00034   -0.01893   -0.09229
AFIX  23
H3A   7   -0.179678    0.629910    0.525992    31.00000   -1.20000
H3B   7   -0.229350    0.724934    0.533372    31.00000   -1.20000
AFIX   0
C4    1   -0.090383    0.696573    0.563517    31.00000    0.07157    0.08676 =
         0.04243   -0.00056    0.01474   -0.02418
AFIX  23
H4A   7   -0.128906    0.726350    0.581435    31.00000   -1.20000
H4B   7   -0.068544    0.637199    0.571792    31.00000   -1.20000
AFIX   0
PART 2 -31
RESI 10 THF
O1    5   -0.006268    0.755384    0.559190   -31.00000    0.06326    0.06692 =
         0.08729    0.02350   -0.02194   -0.01786
C1    1   -0.044623    0.802734    0.529945   -31.00000    0.07299    0.07717 =
         0.20694    0.08162   -0.05364   -0.01920
AFIX  23
H1A   7    0.013766    0.807664    0.514109   -31.00000   -1.20000
H1B   7   -0.066544    0.862472    0.536422   -31.00000   -1.20000
AFIX   0
C2    1   -0.137926    0.756286    0.513571   -31.00000    0.10735    0.12446 =
         0.24492    0.09576   -0.09638   -0.04858
AFIX  23
H2A   7   -0.134177    0.754275    0.488358   -31.00000   -1.20000
H2B   7   -0.207195    0.785895    0.518197   -31.00000   -1.20000
AFIX   0
C3    1   -0.134609    0.669018    0.527574   -31.00000    0.14770    0.07268 =
         0.08480    0.01365   -0.03385   -0.02826
AFIX  23
H3A   7   -0.209824    0.647464    0.530313   -31.00000   -1.20000
H3B   7   -0.098524    0.628085    0.512507   -31.00000   -1.20000
AFIX   0
C4    1   -0.071493    0.677552    0.560373   -31.00000    0.15389    0.14907 =
         0.31406    0.13732   -0.13434   -0.11816
AFIX  23
H4A   7   -0.121101    0.682088    0.578926   -31.00000   -1.20000
H4B   7   -0.023357    0.625809    0.564948   -31.00000   -1.20000
PART 0
REM #####
REM #####
AFIX   0
REM #####
RESI 11
O1    5    0.821715    0.298499    0.607644    11.00000    0.03785    0.02933 =
         0.04071    0.00436   -0.00051   -0.00877
O2    5    0.917556    0.185839    0.652352    11.00000    0.04600    0.02697 =
         0.04130    0.00450    0.00180   -0.00355
RESI 0
RESI 12
O1    5    1.002243   -0.048482    0.631864    11.00000    0.09539    0.04803 =
         0.08832   -0.00168    0.03820    0.01094
O2    5    1.050270   -0.071213    0.746077    11.00000    0.11446    0.08567 =
         0.11229    0.04861   -0.00541    0.00624
O3    5    0.716603   -0.129321    0.682964    11.00000    0.10144    0.06085 =
         0.11776    0.00412    0.03393   -0.02832
O4    5    0.781897    0.122994    0.736119    11.00000    0.10806    0.06622 =
         0.06029   -0.00128    0.03306    0.00953
O5    5    0.744041    0.253157    0.510096    11.00000    0.10686    0.08492 =
         0.05652   -0.00458    0.02855   -0.00893
O6    5    0.596984    0.521851    0.522538    11.00000    0.10489    0.07941 =
         0.12496    0.04902   -0.04163   -0.01180
O7    5    0.400435    0.263680    0.527383    11.00000    0.06374    0.11026 =
         0.10512   -0.01462   -0.02543   -0.02607
O8    5    0.525986    0.407010    0.619090    11.00000    0.06585    0.05937 =
         0.08262   -0.01349    0.01692    0.00304
C1    1    0.958980   -0.027759    0.655358    11.00000    0.07750    0.02598 =
         0.07495    0.00672    0.02158    0.00413
C2    1    0.988360   -0.044595    0.725261    11.00000    0.08878    0.04724 =
         0.07697    0.02403    0.01651    0.00219
C3    1    0.785639   -0.078867    0.686881    11.00000    0.09014    0.03960 =
         0.07481    0.01188    0.02965   -0.00149
C4    1    0.825421    0.076354    0.718764    11.00000    0.08434    0.04656 =
         0.05493    0.01329    0.01973   -0.00096
C5    1    0.691263    0.290251    0.528033    11.00000    0.07209    0.06677 =
         0.04358    0.00616   -0.00069   -0.01528
C6    1    0.598193    0.453493    0.534270    11.00000    0.06352    0.07324 =
         0.07273    0.01852   -0.02496   -0.01219
C7    1    0.479837    0.295667    0.537941    11.00000    0.05819    0.07190 =
         0.06603   -0.00267   -0.01157   -0.00886
C8    1    0.558841    0.382834    0.594477    11.00000    0.04458    0.04193 =
         0.07083   -0.00010   -0.00301   -0.00260
RESI 0
RESI 13
O1    5    0.501902   -0.008109    0.611826    11.00000    0.07485    0.05735 =
         0.11418   -0.02528    0.03390   -0.03758
O2    5    0.693234    0.303657    0.681307    11.00000    0.08730    0.05180 =
         0.06251   -0.02224    0.00865   -0.00818
O3    5    0.389509    0.219516    0.615639    11.00000    0.04829    0.07695 =
         0.10416   -0.02561    0.00969    0.00032
O4    5    0.554036    0.053697    0.701759    11.00000    0.10889    0.11270 =
         0.09148    0.02981    0.04747   -0.02943
O5    5    0.907255    0.114627    0.560120    11.00000    0.06570    0.10079 =
         0.09802   -0.01776    0.04101   -0.01396
O6    5    0.561600    0.076748    0.525529    11.00000    0.08532    0.12532 =
         0.06541   -0.03533   -0.00378   -0.02445
O7    5    0.763038   -0.112391    0.597870    11.00000    0.13237    0.03400 =
         0.16386   -0.02975    0.02223   -0.00336
C1    1    0.569706    0.046328    0.613830    11.00000    0.05742    0.04119 =
         0.07258   -0.01275    0.02089   -0.01534
C2    1    0.662614    0.244636    0.664717    11.00000    0.05459    0.04612 =
         0.04686   -0.00311    0.01504   -0.00347
C3    1    0.474702    0.193397    0.625362    11.00000    0.05197    0.04961 =
         0.06902   -0.01758    0.02271   -0.01389
C4    1    0.576951    0.091241    0.678138    11.00000    0.06727    0.06358 =
         0.07499    0.00185    0.03194   -0.01795
C5    1    0.828552    0.102239    0.573292    11.00000    0.05806    0.05490 =
         0.06473   -0.01886    0.01859   -0.01003
C6    1    0.616847    0.075682    0.550911    11.00000    0.06523    0.06727 =
         0.06269   -0.02898    0.01565   -0.02180
C7    1    0.739610   -0.040264    0.595862    11.00000    0.07719    0.04062 =
         0.09527   -0.02734    0.02386   -0.01467
RESI 0
HKLF 4
REM  EMD2252022_0m.res in P2(1)/c
REM wR2 = 0.100421, GooF = S = 1.03938, Restrained GooF = 1.04917 for all data
REM R1 = 0.040628 for 14164 Fo > 4sig(Fo) and 0.056791 for all 17970 data
REM 919 parameters refined using 471 restraints
END
WGHT      0.0390      9.8450
REM Highest difference peak  0.863,  deepest hole -0.522,  1-sigma level  0.071
Q1    1   0.9453  0.1046  0.6859  11.00000  0.05    0.86
Q2    1   0.8247 -0.0163  0.6817  11.00000  0.05    0.81
Q3    1   0.7245  0.0959  0.6376  11.00000  0.05    0.70
Q4    1   0.0998  0.6061  0.6796  11.00000  0.05    0.65
Q5    1   0.4975  0.0500  0.5952  11.00000  0.05    0.63
Q6    1   0.8110  0.3624  0.5716  11.00000  0.05    0.56
Q7    1   0.1814  0.5187  0.5340  11.00000  0.05    0.54
Q8    1   1.1050  0.1045  0.6791  11.00000  0.05    0.51
Q9    1   0.5424  0.1627  0.6282  11.00000  0.05    0.49
Q10   1   0.5337  0.7050  0.6257  11.00000  0.05    0.48
;
_shelx_res_checksum              71458
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga Ga1 0.77957(3) 0.40052(2) 0.58089(2) 0.04592(9) Uani d 1.000000 . .
Ga Ga2 0.68040(3) 0.22925(2) 0.59417(2) 0.03728(8) Uani d 1.000000 . .
Ga Ga3 0.79472(3) 0.09718(2) 0.64778(2) 0.04118(8) Uani d 1.000000 . .
Ga Ga4 1.00953(3) 0.12783(2) 0.68890(2) 0.04801(9) Uani d 1.000000 . .
Fe Fe1 0.60664(4) 0.34838(3) 0.55484(2) 0.04806(12) Uani d 1.000000 . .
Fe Fe2 0.60697(4) 0.15225(3) 0.64124(2) 0.04336(11) Uani d 1.000000 . .
Fe Fe3 0.89249(5) 0.00230(3) 0.69235(2) 0.05294(13) Uani d 1.000000 . .
Fe Fe4 0.70437(4) 0.07230(3) 0.59034(2) 0.04596(12) Uani d 1.000000 . .
Cl Cl2 0.91426(9) 0.42695(9) 0.54905(3) 0.0883(4) Uani d 1.000000 . .
Cl Cl3 1.03304(11) 0.22061(7) 0.73190(3) 0.0757(3) Uani d 1.000000 . .
Cl Cl4 1.17461(9) 0.11436(7) 0.67154(3) 0.0738(3) Uani d 1.000000 . .
Si Si1 0.93847(7) 0.27812(5) 0.63190(2) 0.03962(18) Uani d 1.000000 . .
Fe Fe5 0.26811(3) 0.68605(3) 0.62708(2) 0.03695(10) Uani d 1.000000 . .
Cl Cl1 0.77826(10) 0.51465(6) 0.61509(3) 0.0793(3) Uani d 1.000000 . .
O O51 0.34485(19) 0.59098(14) 0.65940(6) 0.0482(5) Uani d 1.000000 . .
H H51A 0.318(2) 0.5355(11) 0.6666(8) 0.058(11) Uiso d 1.000000 . .
H H51B 0.4193(9) 0.594(2) 0.6697(6) 0.082(14) Uiso d 1.000000 . .
O O52 0.19090(19) 0.77799(15) 0.59388(7) 0.0532(6) Uani d 1.000000 . .
C C1 1.0537(3) 0.2641(3) 0.60489(11) 0.0657(11) Uani d 1.000000 . .
H H1A 1.069947 0.320358 0.594369 0.099000 Uiso calc 1.000000 . .
H H1B 1.033151 0.221062 0.586778 0.099000 Uiso calc 1.000000 . .
H H1C 1.119094 0.243551 0.619206 0.099000 Uiso calc 1.000000 . .
C C2 0.9661(4) 0.3679(2) 0.66305(10) 0.0647(11) Uani d 1.000000 . .
H H2A 0.970605 0.423386 0.650663 0.097000 Uiso calc 1.000000 . .
H H2B 1.035988 0.356934 0.676979 0.097000 Uiso calc 1.000000 . .
H H2C 0.906348 0.371037 0.678088 0.097000 Uiso calc 1.000000 . .
H H52A 0.213(3) 0.8359(10) 0.5881(8) 0.078000 Uiso d 1.000000 . .
H H52B 0.1181(12) 0.771(2) 0.5826(7) 0.078000 Uiso d 1.000000 . .
O O1_1 0.2295(2) 0.58691(14) 0.58859(6) 0.0506(6) Uani d 1.000000 . .
C C1_1 0.2257(5) 0.6008(3) 0.55217(10) 0.0894(16) Uani d 1.000000 . .
H H1A_1 0.294257 0.629295 0.546226 0.107000 Uiso calc 1.000000 . .
H H1B_1 0.162362 0.638508 0.544116 0.107000 Uiso calc 1.000000 . .
C C2_1 0.2140(9) 0.5155(4) 0.53664(14) 0.173(4) Uani d 1.000000 . .
H H2A_1 0.137893 0.507920 0.525741 0.208000 Uiso calc 1.000000 . .
H H2B_1 0.265172 0.509773 0.518553 0.208000 Uiso calc 1.000000 . .
C C3_1 0.2379(5) 0.4500(3) 0.56229(12) 0.0845(14) Uani d 1.000000 . .
H H3A_1 0.315218 0.429823 0.562805 0.101000 Uiso calc 1.000000 . .
H H3B_1 0.188116 0.398980 0.558313 0.101000 Uiso calc 1.000000 . .
C C4_1 0.2186(6) 0.4957(3) 0.59413(11) 0.101(2) Uani d 1.000000 . .
H H4A_1 0.143804 0.482409 0.600503 0.121000 Uiso calc 1.000000 . .
H H4B_1 0.272865 0.476340 0.613139 0.121000 Uiso calc 1.000000 . .
O O1_2 0.11247(19) 0.67109(14) 0.64724(7) 0.0509(6) Uani d 1.000000 . .
C C1_2 0.0384(4) 0.7421(3) 0.65381(14) 0.0774(13) Uani d 1.000000 . .
H H1A_2 0.011183 0.771229 0.631971 0.093000 Uiso calc 1.000000 . .
H H1B_2 0.077119 0.786094 0.669206 0.093000 Uiso calc 1.000000 . .
C C2_2 -0.0537(4) 0.7037(3) 0.67018(12) 0.0699(11) Uani d 1.000000 . .
H H2A_2 -0.119648 0.698092 0.653398 0.084000 Uiso calc 1.000000 . .
H H2B_2 -0.072662 0.740411 0.689661 0.084000 Uiso calc 1.000000 . .
C C3_2 -0.0142(3) 0.6158(2) 0.68256(10) 0.0613(10) Uani d 1.000000 . .
H H3A_2 0.022860 0.619034 0.706235 0.074000 Uiso calc 1.000000 . .
H H3B_2 -0.075841 0.573405 0.682095 0.074000 Uiso calc 1.000000 . .
C C4_2 0.0645(3) 0.5911(2) 0.65752(12) 0.0644(11) Uani d 1.000000 . .
H H4A_2 0.122039 0.551495 0.668367 0.077000 Uiso calc 1.000000 . .
H H4B_2 0.025728 0.561079 0.637383 0.077000 Uiso calc 1.000000 . .
O O1_3 0.3085(2) 0.77824(15) 0.66755(6) 0.0536(6) Uani d 1.000000 . .
C C1_3 0.3265(5) 0.8703(3) 0.66421(13) 0.0911(16) Uani d 1.000000 . .
H H1A_3 0.263766 0.897553 0.650108 0.109000 Uiso calc 1.000000 . .
H H1B_3 0.394474 0.881069 0.652876 0.109000 Uiso calc 1.000000 . .
C C2_3 0.3370(7) 0.9069(4) 0.69824(15) 0.128(3) Uani d 1.000000 . .
H H2A_3 0.410279 0.934671 0.702991 0.154000 Uiso calc 1.000000 . .
H H2B_3 0.280088 0.952499 0.699999 0.154000 Uiso calc 1.000000 . .
C C3_3 0.3244(7) 0.8401(4) 0.72266(14) 0.116(2) Uani d 1.000000 . .
H H3A_3 0.261318 0.853389 0.735954 0.139000 Uiso calc 1.000000 . .
H H3B_3 0.391728 0.835410 0.738900 0.139000 Uiso calc 1.000000 . .
C C4_3 0.3051(5) 0.7581(3) 0.70368(10) 0.0829(14) Uani d 1.000000 . .
H H4A_3 0.362617 0.714627 0.711275 0.099000 Uiso calc 1.000000 . .
H H4B_3 0.232325 0.733475 0.707726 0.099000 Uiso calc 1.000000 . .
O O1_4 0.42211(19) 0.70737(15) 0.60597(7) 0.0531(6) Uani d 1.000000 . .
C C1_4 0.5081(4) 0.6456(3) 0.60289(19) 0.110(2) Uani d 1.000000 . .
H H1A_4 0.480296 0.593961 0.589349 0.133000 Uiso calc 1.000000 . .
H H1B_4 0.540106 0.625686 0.625851 0.133000 Uiso calc 1.000000 . .
C C2_4 0.5903(6) 0.6936(5) 0.5849(3) 0.217(6) Uani d 1.000000 . .
H H2A_4 0.648189 0.718019 0.601808 0.260000 Uiso calc 1.000000 . .
H H2B_4 0.625642 0.653791 0.569263 0.260000 Uiso calc 1.000000 . .
C C3_4 0.5347(5) 0.7614(4) 0.56616(15) 0.1048(19) Uani d 1.000000 . .
H H3A_4 0.502622 0.740899 0.543286 0.126000 Uiso calc 1.000000 . .
H H3B_4 0.583984 0.811799 0.563172 0.126000 Uiso calc 1.000000 . .
C C4_4 0.4508(6) 0.7831(4) 0.5880(2) 0.168(4) Uani d 1.000000 . .
H H4A_4 0.478028 0.829088 0.604591 0.201000 Uiso calc 1.000000 . .
H H4B_4 0.385076 0.806115 0.573964 0.201000 Uiso calc 1.000000 . .
O O1_5 0.2774(2) 0.43712(15) 0.68269(6) 0.0570(6) Uani d 1.000000 . .
C C1_5 0.2724(4) 0.4325(3) 0.71875(10) 0.0734(12) Uani d 1.000000 . .
H H1A_5 0.194733 0.433082 0.724138 0.088000 Uiso calc 1.000000 . .
H H1B_5 0.310705 0.483414 0.730177 0.088000 Uiso calc 1.000000 . .
C C2_5 0.3261(6) 0.3509(4) 0.73089(12) 0.106(2) Uani d 1.000000 . .
H H2A_5 0.384336 0.362976 0.749772 0.127000 Uiso calc 1.000000 . .
H H2B_5 0.271653 0.310418 0.739563 0.127000 Uiso calc 1.000000 . .
C C3_5 0.3738(4) 0.3122(3) 0.70159(11) 0.0790(13) Uani d 1.000000 . .
H H3A_5 0.362096 0.248056 0.700858 0.095000 Uiso calc 1.000000 . .
H H3B_5 0.453791 0.324320 0.702726 0.095000 Uiso calc 1.000000 . .
C C4_5 0.3150(4) 0.3547(2) 0.67147(10) 0.0643(10) Uani d 1.000000 . .
H H4A_5 0.364952 0.362976 0.653191 0.077000 Uiso calc 1.000000 . .
H H4B_5 0.251896 0.318213 0.662173 0.077000 Uiso calc 1.000000 . .
O O1_6 0.5518(10) 0.5996(9) 0.6887(6) 0.116(7) Uani d 0.49(2) A 1
C C1_6 0.6063(18) 0.5196(10) 0.6939(7) 0.153(12) Uani d 0.49(2) A 1
H H1A_6 0.618835 0.492660 0.671514 0.184000 Uiso calc 0.49(2) A 1
H H1B_6 0.561776 0.478748 0.706559 0.184000 Uiso calc 0.49(2) A 1
C C2_6 0.7088(11) 0.5374(11) 0.7134(5) 0.090(6) Uani d 0.49(2) A 1
H H2A_6 0.767292 0.548791 0.698065 0.108000 Uiso calc 0.49(2) A 1
H H2B_6 0.731537 0.487634 0.728732 0.108000 Uiso calc 0.49(2) A 1
C C3_6 0.688(2) 0.6143(15) 0.7331(5) 0.153(12) Uani d 0.49(2) A 1
H H3A_6 0.756149 0.647302 0.740068 0.184000 Uiso calc 0.49(2) A 1
H H3B_6 0.650236 0.599680 0.753772 0.184000 Uiso calc 0.49(2) A 1
C C4_6 0.614(2) 0.6623(8) 0.7072(7) 0.24(2) Uani d 0.49(2) A 1
H H4A_6 0.566391 0.703173 0.718599 0.292000 Uiso calc 0.49(2) A 1
H H4B_6 0.658263 0.696424 0.691798 0.292000 Uiso calc 0.49(2) A 1
O O1_7 0.5265(8) 0.5944(8) 0.7013(3) 0.071(3) Uani d 0.51(2) A 2
C C1_7 0.5886(11) 0.5193(6) 0.7071(5) 0.085(5) Uani d 0.51(2) A 2
H H1A_7 0.591833 0.486304 0.685422 0.102000 Uiso calc 0.51(2) A 2
H H1B_7 0.555783 0.481053 0.723912 0.102000 Uiso calc 0.51(2) A 2
C C2_7 0.6970(13) 0.5465(11) 0.7205(7) 0.135(11) Uani d 0.51(2) A 2
H H2A_7 0.753719 0.513401 0.709404 0.162000 Uiso calc 0.51(2) A 2
H H2B_7 0.708271 0.536484 0.745683 0.162000 Uiso calc 0.51(2) A 2
C C3_7 0.7038(10) 0.6385(9) 0.7129(6) 0.113(7) Uani d 0.51(2) A 2
H H3A_7 0.725255 0.648959 0.689421 0.136000 Uiso calc 0.51(2) A 2
H H3B_7 0.755151 0.669629 0.729928 0.136000 Uiso calc 0.51(2) A 2
C C4_7 0.5875(11) 0.6627(11) 0.7159(6) 0.193(14) Uani d 0.51(2) A 2
H H4A_7 0.574103 0.670133 0.740374 0.232000 Uiso calc 0.51(2) A 2
H H4B_7 0.568537 0.718069 0.703500 0.232000 Uiso calc 0.51(2) A 2
O O1_8 0.2402(3) 0.93500(16) 0.57058(8) 0.0738(8) Uani d 1.000000 . .
C C1_8 0.2805(6) 0.9465(3) 0.53812(13) 0.106(2) Uani d 1.000000 . .
H H1A_8 0.250871 0.900473 0.521930 0.128000 Uiso calc 1.000000 . .
H H1B_8 0.361969 0.942784 0.540390 0.128000 Uiso calc 1.000000 . .
C C2_8 0.2450(7) 1.0325(4) 0.52549(15) 0.125(3) Uani d 1.000000 . .
H H2A_8 0.305105 1.062485 0.514811 0.150000 Uiso calc 1.000000 . .
H H2B_8 0.180427 1.027367 0.508166 0.150000 Uiso calc 1.000000 . .
C C3_8 0.2168(7) 1.0795(3) 0.55489(15) 0.132(3) Uani d 1.000000 . .
H H3A_8 0.144215 1.108166 0.549842 0.158000 Uiso calc 1.000000 . .
H H3B_8 0.272525 1.125445 0.561170 0.158000 Uiso calc 1.000000 . .
C C4_8 0.2130(5) 1.0178(3) 0.58307(13) 0.0936(17) Uani d 1.000000 . .
H H4A_8 0.266317 1.034944 0.602677 0.112000 Uiso calc 1.000000 . .
H H4B_8 0.138347 1.016605 0.591010 0.112000 Uiso calc 1.000000 . .
O O1_9 0.0034(12) 0.7454(16) 0.5560(4) 0.135(10) Uani d 0.48(2) B 1
C C1_9 -0.0130(15) 0.7815(14) 0.5230(5) 0.102(8) Uani d 0.48(2) B 1
H H1A_9 0.055067 0.778042 0.511205 0.123000 Uiso calc 0.48(2) B 1
H H1B_9 -0.036108 0.843574 0.524052 0.123000 Uiso calc 0.48(2) B 1
C C2_9 -0.0987(14) 0.7289(14) 0.5058(3) 0.103(7) Uani d 0.48(2) B 1
H H2A_9 -0.066565 0.681985 0.492429 0.123000 Uiso calc 0.48(2) B 1
H H2B_9 -0.147241 0.765433 0.489797 0.123000 Uiso calc 0.48(2) B 1
C C3_9 -0.160(2) 0.692(2) 0.5316(5) 0.140(13) Uani d 0.48(2) B 1
H H3A_9 -0.179678 0.629910 0.525992 0.168000 Uiso calc 0.48(2) B 1
H H3B_9 -0.229350 0.724934 0.533372 0.168000 Uiso calc 0.48(2) B 1
C C4_9 -0.0904(11) 0.6966(10) 0.5635(2) 0.066(4) Uani d 0.48(2) B 1
H H4A_9 -0.128906 0.726350 0.581435 0.080000 Uiso calc 0.48(2) B 1
H H4B_9 -0.068544 0.637199 0.571792 0.080000 Uiso calc 0.48(2) B 1
O O1_10 -0.0063(9) 0.7554(11) 0.5592(3) 0.074(4) Uani d 0.52(2) B 2
C C1_10 -0.0446(16) 0.8027(12) 0.5299(6) 0.123(9) Uani d 0.52(2) B 2
H H1A_10 0.013766 0.807664 0.514109 0.148000 Uiso calc 0.52(2) B 2
H H1B_10 -0.066544 0.862472 0.536422 0.148000 Uiso calc 0.52(2) B 2
C C2_10 -0.138(2) 0.7563(13) 0.5136(7) 0.166(12) Uani d 0.52(2) B 2
H H2A_10 -0.134177 0.754275 0.488358 0.200000 Uiso calc 0.52(2) B 2
H H2B_10 -0.207195 0.785895 0.518197 0.200000 Uiso calc 0.52(2) B 2
C C3_10 -0.1346(19) 0.6690(11) 0.5276(5) 0.105(8) Uani d 0.52(2) B 2
H H3A_10 -0.209824 0.647464 0.530313 0.126000 Uiso calc 0.52(2) B 2
H H3B_10 -0.098524 0.628085 0.512507 0.126000 Uiso calc 0.52(2) B 2
C C4_10 -0.071(2) 0.6776(16) 0.5604(6) 0.216(16) Uani d 0.52(2) B 2
H H4A_10 -0.121101 0.682088 0.578926 0.259000 Uiso calc 0.52(2) B 2
H H4B_10 -0.023357 0.625809 0.564948 0.259000 Uiso calc 0.52(2) B 2
O O1_11 0.82171(16) 0.29850(12) 0.60764(5) 0.0362(4) Uani d 1.000000 . .
O O2_11 0.91756(17) 0.18584(13) 0.65235(5) 0.0382(4) Uani d 1.000000 . .
O O1_12 1.0022(3) -0.04848(18) 0.63186(8) 0.0753(8) Uani d 1.000000 . .
O O2_12 1.0503(3) -0.0712(3) 0.74608(10) 0.1052(13) Uani d 1.000000 . .
O O3_12 0.7166(3) -0.1293(2) 0.68296(10) 0.0918(11) Uani d 1.000000 . .
O O4_12 0.7819(3) 0.1230(2) 0.73612(7) 0.0766(9) Uani d 1.000000 . .
O O5_12 0.7440(3) 0.2532(2) 0.51010(8) 0.0814(9) Uani d 1.000000 . .
O O6_12 0.5970(3) 0.5219(2) 0.52254(10) 0.1065(13) Uani d 1.000000 . .
O O7_12 0.4004(3) 0.2637(3) 0.52738(10) 0.0952(11) Uani d 1.000000 . .
O O8_12 0.5260(2) 0.40701(19) 0.61909(8) 0.0686(7) Uani d 1.000000 . .
C C1_12 0.9590(3) -0.0278(2) 0.65536(11) 0.0586(9) Uani d 1.000000 . .
C C2_12 0.9884(4) -0.0446(3) 0.72526(12) 0.0704(11) Uani d 1.000000 . .
C C3_12 0.7856(4) -0.0789(2) 0.68688(11) 0.0668(11) Uani d 1.000000 . .
C C4_12 0.8254(4) 0.0764(3) 0.71876(10) 0.0611(10) Uani d 1.000000 . .
C C5_12 0.6913(4) 0.2903(3) 0.52803(10) 0.0612(10) Uani d 1.000000 . .
C C6_12 0.5982(4) 0.4535(3) 0.53427(11) 0.0719(12) Uani d 1.000000 . .
C C7_12 0.4798(3) 0.2957(3) 0.53794(11) 0.0665(10) Uani d 1.000000 . .
C C8_12 0.5588(3) 0.3828(2) 0.59448(11) 0.0530(8) Uani d 1.000000 . .
O O1_13 0.5019(3) -0.00811(19) 0.61183(9) 0.0805(9) Uani d 1.000000 . .
O O2_13 0.6932(3) 0.30366(18) 0.68131(7) 0.0671(7) Uani d 1.000000 . .
O O3_13 0.3895(2) 0.2195(2) 0.61564(9) 0.0763(9) Uani d 1.000000 . .
O O4_13 0.5540(3) 0.0537(3) 0.70176(9) 0.1019(12) Uani d 1.000000 . .
O O5_13 0.9073(3) 0.1146(2) 0.56012(9) 0.0860(10) Uani d 1.000000 . .
O O6_13 0.5616(3) 0.0767(3) 0.52553(8) 0.0927(11) Uani d 1.000000 . .
O O7_13 0.7630(4) -0.11239(19) 0.59787(12) 0.1096(13) Uani d 1.000000 . .
C C1_13 0.5697(3) 0.0463(2) 0.61383(10) 0.0561(9) Uani d 1.000000 . .
C C2_13 0.6626(3) 0.2446(2) 0.66472(9) 0.0485(8) Uani d 1.000000 . .
C C3_13 0.4747(3) 0.1934(2) 0.62536(10) 0.0558(9) Uani d 1.000000 . .
C C4_13 0.5770(4) 0.0912(3) 0.67814(11) 0.0670(11) Uani d 1.000000 . .
C C5_13 0.8286(3) 0.1022(3) 0.57329(10) 0.0584(9) Uani d 1.000000 . .
C C6_13 0.6168(3) 0.0757(3) 0.55091(11) 0.0644(11) Uani d 1.000000 . .
C C7_13 0.7396(4) -0.0403(3) 0.59586(12) 0.0700(12) Uani d 1.000000 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ga1 0.04209(19) 0.03764(18) 0.0556(2) -0.00983(14) -0.00741(15) 0.01288(15)
Ga2 0.03962(17) 0.03366(16) 0.03902(16) -0.00954(13) 0.00611(13) -0.00433(13)
Ga3 0.0520(2) 0.02605(15) 0.04740(19) -0.00551(14) 0.01476(15) -0.00005(13)
Ga4 0.0610(2) 0.03284(17) 0.0497(2) 0.00230(16) 0.00277(17) 0.01046(15)
Fe1 0.0433(3) 0.0511(3) 0.0474(3) -0.0075(2) -0.0080(2) 0.0034(2)
Fe2 0.0475(3) 0.0345(2) 0.0510(3) -0.01122(19) 0.0198(2) -0.00626(19)
Fe3 0.0738(3) 0.0292(2) 0.0587(3) 0.0017(2) 0.0210(3) 0.0125(2)
Fe4 0.0505(3) 0.0346(2) 0.0548(3) -0.01308(19) 0.0154(2) -0.0167(2)
Cl2 0.0629(6) 0.1043(9) 0.0984(8) -0.0179(6) 0.0120(6) 0.0548(7)
Cl3 0.1146(9) 0.0591(6) 0.0491(5) -0.0039(6) -0.0133(5) 0.0016(4)
Cl4 0.0568(6) 0.0654(6) 0.0993(8) 0.0085(5) 0.0073(5) 0.0160(6)
Si1 0.0421(4) 0.0305(4) 0.0447(4) -0.0093(3) -0.0039(3) 0.0082(3)
Fe5 0.0377(2) 0.0287(2) 0.0433(2) -0.00448(16) -0.00214(17) 0.00509(17)
Cl1 0.0753(7) 0.0368(5) 0.1177(9) 0.0003(4) -0.0315(6) -0.0114(5)
O51 0.0491(13) 0.0356(11) 0.0568(13) -0.0027(10) -0.0113(11) 0.0099(10)
O52 0.0489(13) 0.0391(12) 0.0683(15) -0.0100(10) -0.0106(11) 0.0208(11)
C1 0.046(2) 0.080(3) 0.072(2) -0.0053(19) 0.0082(18) 0.029(2)
C2 0.082(3) 0.0345(17) 0.070(2) -0.0132(17) -0.032(2) 0.0021(16)
O1_1 0.0686(15) 0.0398(12) 0.0417(12) -0.0095(11) -0.0037(11) 0.0015(9)
C1_1 0.134(5) 0.082(3) 0.049(2) -0.015(3) -0.010(3) 0.007(2)
C2_1 0.367(14) 0.098(5) 0.060(3) -0.043(7) 0.049(5) -0.022(3)
C3_1 0.105(4) 0.061(3) 0.089(3) -0.002(3) 0.014(3) -0.024(2)
C4_1 0.205(7) 0.043(2) 0.054(2) -0.028(3) 0.005(3) -0.0051(18)
O1_2 0.0469(13) 0.0295(11) 0.0782(16) -0.0015(9) 0.0149(11) 0.0068(10)
C1_2 0.070(3) 0.040(2) 0.125(4) 0.0116(19) 0.029(3) 0.010(2)
C2_2 0.064(3) 0.062(2) 0.088(3) 0.010(2) 0.023(2) 0.001(2)
C3_2 0.075(3) 0.053(2) 0.058(2) -0.0063(19) 0.0192(19) -0.0008(17)
C4_2 0.058(2) 0.0364(18) 0.103(3) -0.0052(16) 0.026(2) 0.0166(19)
O1_3 0.0694(16) 0.0362(12) 0.0540(14) -0.0120(11) -0.0002(11) -0.0023(10)
C1_3 0.138(5) 0.048(2) 0.086(3) -0.036(3) 0.007(3) -0.003(2)
C2_3 0.219(8) 0.062(3) 0.098(4) -0.033(4) -0.011(5) -0.022(3)
C3_3 0.190(7) 0.078(4) 0.078(3) 0.000(4) 0.006(4) -0.030(3)
C4_3 0.135(5) 0.062(3) 0.050(2) -0.006(3) 0.002(2) -0.0050(19)
O1_4 0.0438(13) 0.0432(13) 0.0735(16) -0.0046(10) 0.0114(11) 0.0091(11)
C1_4 0.074(3) 0.080(3) 0.186(6) 0.026(3) 0.056(4) 0.052(4)
C2_4 0.142(6) 0.127(6) 0.412(15) 0.065(5) 0.182(9) 0.147(8)
C3_4 0.099(4) 0.126(5) 0.093(4) -0.038(4) 0.031(3) 0.021(3)
C4_4 0.120(5) 0.083(4) 0.323(11) 0.035(4) 0.139(7) 0.105(6)
O1_5 0.0826(18) 0.0356(12) 0.0550(14) 0.0090(12) 0.0180(12) 0.0066(10)
C1_5 0.106(4) 0.061(2) 0.056(2) 0.017(2) 0.024(2) -0.0015(19)
C2_5 0.154(6) 0.105(4) 0.060(3) 0.042(4) 0.018(3) 0.024(3)
C3_5 0.099(4) 0.061(3) 0.076(3) 0.025(2) 0.003(3) 0.002(2)
C4_5 0.096(3) 0.043(2) 0.055(2) 0.013(2) 0.014(2) -0.0007(16)
O1_6 0.089(8) 0.072(6) 0.170(16) 0.003(6) -0.068(9) 0.019(8)
C1_6 0.134(17) 0.135(17) 0.17(2) 0.061(13) -0.075(14) -0.091(15)
C2_6 0.047(7) 0.094(11) 0.130(14) -0.002(7) 0.015(8) -0.012(10)
C3_6 0.17(2) 0.130(19) 0.143(17) 0.023(15) -0.091(16) -0.055(14)
C4_6 0.114(16) 0.041(7) 0.54(6) -0.019(8) -0.14(2) -0.017(15)
O1_7 0.054(4) 0.070(6) 0.082(5) -0.011(3) -0.028(4) -0.018(4)
C1_7 0.071(7) 0.044(6) 0.130(12) -0.011(5) -0.034(7) 0.034(7)
C2_7 0.096(14) 0.17(2) 0.133(17) 0.040(14) -0.022(12) 0.081(16)
C3_7 0.052(7) 0.108(11) 0.175(18) -0.020(6) -0.010(9) -0.008(11)
C4_7 0.073(9) 0.23(2) 0.27(2) 0.034(11) -0.045(11) -0.20(2)
O1_8 0.109(2) 0.0373(13) 0.0802(19) -0.0065(14) 0.0343(17) 0.0116(13)
C1_8 0.187(6) 0.058(3) 0.082(3) 0.015(3) 0.054(4) 0.009(2)
C2_8 0.205(8) 0.081(4) 0.094(4) 0.041(4) 0.050(5) 0.030(3)
C3_8 0.243(9) 0.058(3) 0.105(4) 0.042(4) 0.066(5) 0.022(3)
C4_8 0.136(5) 0.061(3) 0.092(3) 0.014(3) 0.053(3) 0.009(3)
O1_9 0.077(10) 0.142(17) 0.171(19) -0.059(10) -0.072(11) 0.080(13)
C1_9 0.051(8) 0.143(18) 0.110(10) -0.013(9) -0.012(7) 0.077(11)
C2_9 0.122(15) 0.135(16) 0.047(6) 0.017(10) -0.013(7) -0.001(7)
C3_9 0.097(12) 0.20(3) 0.119(16) -0.092(17) -0.019(11) 0.000(17)
C4_9 0.072(7) 0.087(8) 0.042(5) -0.024(6) 0.015(5) -0.001(5)
O1_10 0.063(7) 0.067(7) 0.087(8) -0.018(5) -0.022(6) 0.023(6)
C1_10 0.073(11) 0.077(8) 0.21(2) -0.019(8) -0.054(11) 0.082(10)
C2_10 0.107(14) 0.124(15) 0.24(3) -0.049(13) -0.096(15) 0.096(16)
C3_10 0.148(18) 0.073(8) 0.085(11) -0.028(9) -0.034(10) 0.014(7)
C4_10 0.154(18) 0.149(17) 0.31(3) -0.118(15) -0.134(19) 0.137(19)
O1_11 0.0378(10) 0.0293(10) 0.0407(10) -0.0088(8) -0.0005(8) 0.0044(8)
O2_11 0.0460(12) 0.0270(9) 0.0413(11) -0.0036(8) 0.0018(9) 0.0045(8)
O1_12 0.095(2) 0.0480(15) 0.088(2) 0.0109(15) 0.0382(18) -0.0017(14)
O2_12 0.114(3) 0.086(3) 0.112(3) 0.006(2) -0.005(2) 0.049(2)
O3_12 0.101(3) 0.0608(19) 0.118(3) -0.0283(18) 0.034(2) 0.0041(18)
O4_12 0.108(2) 0.0662(18) 0.0603(16) 0.0095(17) 0.0331(16) -0.0013(14)
O5_12 0.107(3) 0.085(2) 0.0565(17) -0.0089(19) 0.0285(17) -0.0046(15)
O6_12 0.105(3) 0.079(2) 0.125(3) -0.012(2) -0.042(2) 0.049(2)
O7_12 0.0637(19) 0.110(3) 0.105(3) -0.0261(19) -0.0254(18) -0.015(2)
O8_12 0.0659(18) 0.0594(17) 0.083(2) 0.0030(14) 0.0169(15) -0.0135(15)
C1_12 0.078(3) 0.0260(15) 0.075(2) 0.0041(16) 0.022(2) 0.0067(16)
C2_12 0.089(3) 0.047(2) 0.077(3) 0.002(2) 0.017(2) 0.024(2)
C3_12 0.090(3) 0.0396(19) 0.075(3) -0.001(2) 0.030(2) 0.0119(18)
C4_12 0.084(3) 0.047(2) 0.055(2) -0.0010(19) 0.020(2) 0.0133(17)
C5_12 0.072(3) 0.067(2) 0.0436(19) -0.015(2) -0.0007(18) 0.0062(18)
C6_12 0.064(3) 0.073(3) 0.073(3) -0.012(2) -0.025(2) 0.019(2)
C7_12 0.058(2) 0.072(3) 0.066(2) -0.009(2) -0.0116(19) -0.003(2)
C8_12 0.0446(19) 0.0419(18) 0.071(2) -0.0026(14) -0.0030(17) -0.0001(17)
O1_13 0.0748(19) 0.0574(17) 0.114(2) -0.0376(15) 0.0339(18) -0.0253(16)
O2_13 0.087(2) 0.0518(15) 0.0625(16) -0.0082(14) 0.0086(14) -0.0222(13)
O3_13 0.0483(16) 0.077(2) 0.104(2) 0.0003(14) 0.0097(15) -0.0256(17)
O4_13 0.109(3) 0.113(3) 0.091(2) -0.029(2) 0.047(2) 0.030(2)
O5_13 0.0657(19) 0.101(2) 0.098(2) -0.0140(17) 0.0410(18) -0.0178(19)
O6_13 0.085(2) 0.125(3) 0.0654(19) -0.024(2) -0.0038(17) -0.035(2)
O7_13 0.132(3) 0.0340(16) 0.164(4) -0.0034(18) 0.022(3) -0.0297(19)
C1_13 0.057(2) 0.0412(18) 0.073(2) -0.0153(16) 0.0209(18) -0.0128(16)
C2_13 0.055(2) 0.0461(18) 0.0469(17) -0.0035(15) 0.0150(15) -0.0031(15)
C3_13 0.052(2) 0.050(2) 0.069(2) -0.0139(17) 0.0227(18) -0.0176(17)
C4_13 0.067(3) 0.064(2) 0.075(3) -0.018(2) 0.032(2) 0.002(2)
C5_13 0.058(2) 0.055(2) 0.065(2) -0.0100(17) 0.0186(18) -0.0189(18)
C6_13 0.065(2) 0.067(3) 0.063(2) -0.022(2) 0.016(2) -0.029(2)
C7_13 0.077(3) 0.041(2) 0.095(3) -0.0147(19) 0.024(2) -0.027(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'
Cl Cl 0.1484 0.1585 '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'
Ga Ga 0.2307 1.6083 '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'
Si Si 0.0817 0.0704 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1_11 Ga1 Cl2 . . 106.40(7) ?
O1_11 Ga1 Cl1 . . 109.33(7) ?
Cl2 Ga1 Cl1 . . 104.40(6) ?
O1_11 Ga1 Fe1 . . 98.06(6) ?
Cl2 Ga1 Fe1 . . 119.97(4) ?
Cl1 Ga1 Fe1 . . 117.73(4) ?
O1_11 Ga1 Ga2 . . 43.67(6) ?
Cl2 Ga1 Ga2 . . 127.30(4) ?
Cl1 Ga1 Ga2 . . 124.73(4) ?
Fe1 Ga1 Ga2 . . 54.454(15) ?
O1_11 Ga2 Fe4 . . 115.06(6) ?
O1_11 Ga2 Fe2 . . 114.81(6) ?
Fe4 Ga2 Fe2 . . 67.820(18) ?
O1_11 Ga2 Fe1 . . 91.49(6) ?
Fe4 Ga2 Fe1 . . 136.32(2) ?
Fe2 Ga2 Fe1 . . 133.09(2) ?
O1_11 Ga2 Ga1 . . 40.30(5) ?
Fe4 Ga2 Ga1 . . 144.408(19) ?
Fe2 Ga2 Ga1 . . 138.707(18) ?
Fe1 Ga2 Ga1 . . 51.240(14) ?
O2_11 Ga3 Fe2 . . 117.53(6) ?
O2_11 Ga3 Fe4 . . 116.98(6) ?
Fe2 Ga3 Fe4 . . 67.584(19) ?
O2_11 Ga3 Fe3 . . 91.57(6) ?
Fe2 Ga3 Fe3 . . 131.33(2) ?
Fe4 Ga3 Fe3 . . 134.45(2) ?
O2_11 Ga3 Ga4 . . 40.33(6) ?
Fe2 Ga3 Ga4 . . 140.748(19) ?
Fe4 Ga3 Ga4 . . 145.030(19) ?
Fe3 Ga3 Ga4 . . 51.278(16) ?
O2_11 Ga4 Cl3 . . 106.92(7) ?
O2_11 Ga4 Cl4 . . 107.33(7) ?
Cl3 Ga4 Cl4 . . 103.94(5) ?
O2_11 Ga4 Fe3 . . 95.80(6) ?
Cl3 Ga4 Fe3 . . 120.45(4) ?
Cl4 Ga4 Fe3 . . 120.70(4) ?
O2_11 Ga4 Ga3 . . 42.18(6) ?
Cl3 Ga4 Ga3 . . 123.88(4) ?
Cl4 Ga4 Ga3 . . 127.23(4) ?
Fe3 Ga4 Ga3 . . 53.649(17) ?
C5_12 Fe1 C8_12 . . 156.19(17) ?
C5_12 Fe1 C6_12 . . 101.2(2) ?
C8_12 Fe1 C6_12 . . 96.6(2) ?
C5_12 Fe1 C7_12 . . 95.0(2) ?
C8_12 Fe1 C7_12 . . 96.18(18) ?
C6_12 Fe1 C7_12 . . 102.99(19) ?
C5_12 Fe1 Ga1 . . 82.98(13) ?
C8_12 Fe1 Ga1 . . 83.20(11) ?
C6_12 Fe1 Ga1 . . 84.40(13) ?
C7_12 Fe1 Ga1 . . 172.60(14) ?
C5_12 Fe1 Ga2 . . 78.62(13) ?
C8_12 Fe1 Ga2 . . 79.02(12) ?
C6_12 Fe1 Ga2 . . 158.59(13) ?
C7_12 Fe1 Ga2 . . 98.32(14) ?
Ga1 Fe1 Ga2 . . 74.306(17) ?
C2_13 Fe2 C4_13 . . 95.51(18) ?
C2_13 Fe2 C3_13 . . 100.75(16) ?
C4_13 Fe2 C3_13 . . 102.41(19) ?
C2_13 Fe2 C1_13 . . 170.91(16) ?
C4_13 Fe2 C1_13 . . 87.43(18) ?
C3_13 Fe2 C1_13 . . 86.97(17) ?
C2_13 Fe2 Ga2 . . 81.69(11) ?
C4_13 Fe2 Ga2 . . 170.19(15) ?
C3_13 Fe2 Ga2 . . 87.37(12) ?
C1_13 Fe2 Ga2 . . 93.97(11) ?
C2_13 Fe2 Ga3 . . 84.93(12) ?
C4_13 Fe2 Ga3 . . 89.98(15) ?
C3_13 Fe2 Ga3 . . 165.70(12) ?
C1_13 Fe2 Ga3 . . 86.47(12) ?
Ga2 Fe2 Ga3 . . 80.432(17) ?
C2_13 Fe2 Fe4 . . 124.29(11) ?
C4_13 Fe2 Fe4 . . 119.81(14) ?
C3_13 Fe2 Fe4 . . 110.52(12) ?
C1_13 Fe2 Fe4 . . 47.47(10) ?
Ga2 Fe2 Fe4 . . 56.018(16) ?
Ga3 Fe2 Fe4 . . 56.223(17) ?
C4_12 Fe3 C1_12 . . 154.46(16) ?
C4_12 Fe3 C3_12 . . 97.93(19) ?
C1_12 Fe3 C3_12 . . 96.20(19) ?
C4_12 Fe3 C2_12 . . 98.2(2) ?
C1_12 Fe3 C2_12 . . 99.2(2) ?
C3_12 Fe3 C2_12 . . 102.9(2) ?
C4_12 Fe3 Ga4 . . 80.49(13) ?
C1_12 Fe3 Ga4 . . 80.83(12) ?
C3_12 Fe3 Ga4 . . 166.53(14) ?
C2_12 Fe3 Ga4 . . 90.51(14) ?
C4_12 Fe3 Ga3 . . 79.55(13) ?
C1_12 Fe3 Ga3 . . 78.92(12) ?
C3_12 Fe3 Ga3 . . 91.47(14) ?
C2_12 Fe3 Ga3 . . 165.58(14) ?
Ga4 Fe3 Ga3 . . 75.072(17) ?
C5_13 Fe4 C7_13 . . 95.13(19) ?
C5_13 Fe4 C6_13 . . 97.47(19) ?
C7_13 Fe4 C6_13 . . 104.4(2) ?
C5_13 Fe4 C1_13 . . 173.98(16) ?
C7_13 Fe4 C1_13 . . 87.27(18) ?
C6_13 Fe4 C1_13 . . 87.25(17) ?
C5_13 Fe4 Ga2 . . 83.14(13) ?
C7_13 Fe4 Ga2 . . 167.91(15) ?
C6_13 Fe4 Ga2 . . 87.65(14) ?
C1_13 Fe4 Ga2 . . 93.36(10) ?
C5_13 Fe4 Ga3 . . 88.77(13) ?
C7_13 Fe4 Ga3 . . 87.52(15) ?
C6_13 Fe4 Ga3 . . 165.87(14) ?
C1_13 Fe4 Ga3 . . 85.82(12) ?
Ga2 Fe4 Ga3 . . 80.497(17) ?
C5_13 Fe4 Fe2 . . 127.73(12) ?
C7_13 Fe4 Fe2 . . 117.73(14) ?
C6_13 Fe4 Fe2 . . 110.59(13) ?
C1_13 Fe4 Fe2 . . 46.57(10) ?
Ga2 Fe4 Fe2 . . 56.162(15) ?
Ga3 Fe4 Fe2 . . 56.193(17) ?
O2_11 Si1 O1_11 . . 105.74(11) ?
O2_11 Si1 C2 . . 110.04(15) ?
O1_11 Si1 C2 . . 109.20(15) ?
O2_11 Si1 C1 . . 109.79(16) ?
O1_11 Si1 C1 . . 110.70(15) ?
C2 Si1 C1 . . 111.2(2) ?
O52 Fe5 O51 . . 178.40(10) ?
O52 Fe5 O1_2 . . 86.37(9) ?
O51 Fe5 O1_2 . . 93.77(9) ?
O52 Fe5 O1_3 . . 94.26(10) ?
O51 Fe5 O1_3 . . 87.33(9) ?
O1_2 Fe5 O1_3 . . 87.01(10) ?
O52 Fe5 O1_4 . . 91.07(10) ?
O51 Fe5 O1_4 . . 88.83(9) ?
O1_2 Fe5 O1_4 . . 177.20(9) ?
O1_3 Fe5 O1_4 . . 92.06(10) ?
O52 Fe5 O1_1 . . 89.11(9) ?
O51 Fe5 O1_1 . . 89.29(9) ?
O1_2 Fe5 O1_1 . . 92.29(10) ?
O1_3 Fe5 O1_1 . . 176.50(9) ?
O1_4 Fe5 O1_1 . . 88.79(10) ?
C4_1 O1_1 C1_1 . . 107.6(3) ?
C4_1 O1_1 Fe5 . . 127.0(2) ?
C1_1 O1_1 Fe5 . . 124.9(2) ?
O1_1 C1_1 C2_1 . . 106.1(4) ?
C3_1 C2_1 C1_1 . . 109.5(5) ?
C2_1 C3_1 C4_1 . . 102.8(4) ?
O1_1 C4_1 C3_1 . . 108.3(4) ?
C4_2 O1_2 C1_2 . . 108.1(3) ?
C4_2 O1_2 Fe5 . . 126.7(2) ?
C1_2 O1_2 Fe5 . . 125.2(2) ?
O1_2 C1_2 C2_2 . . 107.1(3) ?
C1_2 C2_2 C3_2 . . 105.3(3) ?
C4_2 C3_2 C2_2 . . 102.9(3) ?
O1_2 C4_2 C3_2 . . 106.1(3) ?
C1_3 O1_3 C4_3 . . 108.5(3) ?
C1_3 O1_3 Fe5 . . 127.3(2) ?
C4_3 O1_3 Fe5 . . 123.6(2) ?
O1_3 C1_3 C2_3 . . 107.4(4) ?
C3_3 C2_3 C1_3 . . 109.7(4) ?
C2_3 C3_3 C4_3 . . 107.4(4) ?
O1_3 C4_3 C3_3 . . 107.0(4) ?
C4_4 O1_4 C1_4 . . 106.3(3) ?
C4_4 O1_4 Fe5 . . 125.6(3) ?
C1_4 O1_4 Fe5 . . 127.6(2) ?
O1_4 C1_4 C2_4 . . 104.6(4) ?
C3_4 C2_4 C1_4 . . 107.4(5) ?
C2_4 C3_4 C4_4 . . 101.3(5) ?
O1_4 C4_4 C3_4 . . 109.3(4) ?
C1_5 O1_5 C4_5 . . 107.9(3) ?
O1_5 C1_5 C2_5 . . 107.6(3) ?
C3_5 C2_5 C1_5 . . 106.9(4) ?
C2_5 C3_5 C4_5 . . 104.4(4) ?
O1_5 C4_5 C3_5 . . 106.9(3) ?
C4_6 O1_6 C1_6 . . 107.4(10) ?
O1_6 C1_6 C2_6 . . 106.9(11) ?
C1_6 C2_6 C3_6 . . 104.4(12) ?
C2_6 C3_6 C4_6 . . 99.6(13) ?
O1_6 C4_6 C3_6 . . 106.3(10) ?
C1_7 C2_7 C3_7 . . 106.0(9) ?
C2_7 C3_7 C4_7 . . 98.8(12) ?
C4_8 O1_8 C1_8 . . 108.2(3) ?
O1_8 C1_8 C2_8 . . 107.3(4) ?
C3_8 C2_8 C1_8 . . 105.6(4) ?
C2_8 C3_8 C4_8 . . 108.1(4) ?
O1_8 C4_8 C3_8 . . 107.2(4) ?
C1_9 O1_9 C4_9 . . 110.5(8) ?
O1_9 C1_9 C2_9 . . 104.1(10) ?
C1_9 C2_9 C3_9 . . 107.6(10) ?
C2_9 C3_9 C4_9 . . 106.1(10) ?
O1_9 C4_9 C3_9 . . 105.8(9) ?
C1_10 O1_10 C4_10 . . 108.3(9) ?
O1_10 C1_10 C2_10 . . 107.3(9) ?
C1_10 C2_10 C3_10 . . 107.2(11) ?
C4_10 C3_10 C2_10 . . 104.3(12) ?
O1_10 C4_10 C3_10 . . 107.3(11) ?
Si1 O1_11 Ga1 . . 129.22(11) ?
Si1 O1_11 Ga2 . . 134.72(11) ?
Ga1 O1_11 Ga2 . . 96.03(8) ?
Si1 O2_11 Ga4 . . 129.74(12) ?
Si1 O2_11 Ga3 . . 132.76(12) ?
Ga4 O2_11 Ga3 . . 97.49(8) ?
O1_12 C1_12 Fe3 . . 178.8(3) ?
O2_12 C2_12 Fe3 . . 177.6(4) ?
O3_12 C3_12 Fe3 . . 178.6(5) ?
O4_12 C4_12 Fe3 . . 178.9(3) ?
O5_12 C5_12 Fe1 . . 178.4(4) ?
O6_12 C6_12 Fe1 . . 176.3(4) ?
O7_12 C7_12 Fe1 . . 179.3(5) ?
O8_12 C8_12 Fe1 . . 177.5(3) ?
O1_13 C1_13 Fe2 . . 138.1(3) ?
O1_13 C1_13 Fe4 . . 135.9(3) ?
Fe2 C1_13 Fe4 . . 85.96(13) ?
O2_13 C2_13 Fe2 . . 175.5(3) ?
O3_13 C3_13 Fe2 . . 179.0(4) ?
O4_13 C4_13 Fe2 . . 177.5(4) ?
O5_13 C5_13 Fe4 . . 173.2(3) ?
O6_13 C6_13 Fe4 . . 179.0(4) ?
O7_13 C7_13 Fe4 . . 176.9(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ga1 O1_11 . 1.9172(19) ?
Ga1 Cl2 . 2.1912(11) ?
Ga1 Cl1 . 2.1958(11) ?
Ga1 Fe1 . 2.3875(6) yes
Ga1 Ga2 . 2.9476(5) ?
Ga2 O1_11 . 2.0465(19) ?
Ga2 Fe4 . 2.4202(6) yes
Ga2 Fe2 . 2.4243(5) yes
Ga2 Fe1 . 2.4912(6) yes
Ga3 O2_11 . 2.014(2) ?
Ga3 Fe2 . 2.4293(6) yes
Ga3 Fe4 . 2.4301(6) yes
Ga3 Fe3 . 2.4786(6) yes
Ga3 Ga4 . 2.9736(6) ?
Ga4 O2_11 . 1.941(2) ?
Ga4 Cl3 . 2.1935(11) ?
Ga4 Cl4 . 2.1952(12) ?
Ga4 Fe3 . 2.4010(6) yes
Fe1 C5_12 . 1.777(5) ?
Fe1 C8_12 . 1.785(4) ?
Fe1 C6_12 . 1.793(4) ?
Fe1 C7_12 . 1.810(4) ?
Fe2 C2_13 . 1.780(4) ?
Fe2 C4_13 . 1.783(4) ?
Fe2 C3_13 . 1.785(4) ?
Fe2 C1_13 . 1.968(3) ?
Fe2 Fe4 . 2.7027(6) yes
Fe3 C4_12 . 1.782(4) ?
Fe3 C1_12 . 1.783(4) ?
Fe3 C3_12 . 1.796(5) ?
Fe3 C2_12 . 1.800(5) ?
Fe4 C5_13 . 1.772(4) ?
Fe4 C7_13 . 1.779(4) ?
Fe4 C6_13 . 1.787(4) ?
Fe4 C1_13 . 1.997(4) ?
Si1 O2_11 . 1.651(2) ?
Si1 O1_11 . 1.661(2) ?
Si1 C2 . 1.841(4) ?
Si1 C1 . 1.849(4) ?
Fe5 O52 . 2.073(2) ?
Fe5 O51 . 2.084(2) ?
Fe5 O1_2 . 2.136(2) ?
Fe5 O1_3 . 2.137(2) ?
Fe5 O1_4 . 2.148(2) ?
Fe5 O1_1 . 2.152(2) ?
O1_1 C4_1 . 1.417(4) ?
O1_1 C1_1 . 1.433(4) ?
C1_1 C2_1 . 1.437(7) ?
C2_1 C3_1 . 1.426(7) ?
C3_1 C4_1 . 1.465(6) ?
O1_2 C4_2 . 1.428(4) ?
O1_2 C1_2 . 1.449(4) ?
C1_2 C2_2 . 1.468(5) ?
C2_2 C3_2 . 1.490(5) ?
C3_2 C4_2 . 1.483(5) ?
O1_3 C1_3 . 1.431(4) ?
O1_3 C4_3 . 1.448(4) ?
C1_3 C2_3 . 1.435(6) ?
C2_3 C3_3 . 1.415(7) ?
C3_3 C4_3 . 1.462(6) ?
O1_4 C4_4 . 1.414(5) ?
O1_4 C1_4 . 1.424(5) ?
C1_4 C2_4 . 1.473(7) ?
C2_4 C3_4 . 1.405(8) ?
C3_4 C4_4 . 1.434(7) ?
O1_5 C1_5 . 1.416(4) ?
O1_5 C4_5 . 1.423(4) ?
C1_5 C2_5 . 1.466(6) ?
C2_5 C3_5 . 1.457(6) ?
C3_5 C4_5 . 1.467(5) ?
O1_6 C4_6 . 1.384(11) ?
O1_6 C1_6 . 1.396(12) ?
C1_6 C2_6 . 1.426(12) ?
C2_6 C3_6 . 1.440(14) ?
C3_6 C4_6 . 1.479(14) ?
C1_7 C2_7 . 1.435(12) ?
C2_7 C3_7 . 1.439(13) ?
C3_7 C4_7 . 1.482(13) ?
O1_8 C4_8 . 1.406(5) ?
O1_8 C1_8 . 1.414(5) ?
C1_8 C2_8 . 1.453(6) ?
C2_8 C3_8 . 1.424(7) ?
C3_8 C4_8 . 1.453(6) ?
O1_9 C1_9 . 1.396(11) ?
O1_9 C4_9 . 1.420(11) ?
C1_9 C2_9 . 1.433(12) ?
C2_9 C3_9 . 1.434(14) ?
C3_9 C4_9 . 1.441(12) ?
O1_10 C1_10 . 1.393(11) ?
O1_10 C4_10 . 1.433(11) ?
C1_10 C2_10 . 1.437(12) ?
C2_10 C3_10 . 1.439(13) ?
C3_10 C4_10 . 1.434(12) ?
O1_12 C1_12 . 1.146(4) ?
O2_12 C2_12 . 1.130(5) ?
O3_12 C3_12 . 1.140(5) ?
O4_12 C4_12 . 1.148(5) ?
O5_12 C5_12 . 1.146(5) ?
O6_12 C6_12 . 1.139(5) ?
O7_12 C7_12 . 1.126(5) ?
O8_12 C8_12 . 1.138(5) ?
O1_13 C1_13 . 1.170(4) ?
O2_13 C2_13 . 1.150(4) ?
O3_13 C3_13 . 1.143(5) ?
O4_13 C4_13 . 1.143(5) ?
O5_13 C5_13 . 1.148(4) ?
O6_13 C6_13 . 1.143(5) ?
O7_13 C7_13 . 1.138(5) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O51 H51A O1_5 0.96(2) 1.72(2) 2.677(3) 175(2)
O51 H51B O1_7 0.958(15) 1.71(2) 2.623(11) 159(2)
O51 H51B O1_6 0.958(15) 1.71(2) 2.671(15) 179(3)
O52 H52A O1_8 0.96(2) 1.71(2) 2.653(4) 170(3)
O52 H52B O1_10 0.958(18) 1.71(2) 2.665(12) 175(3)
O52 H52B O1_9 0.958(18) 1.71(3) 2.647(16) 167(3)