#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:56:49 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281373 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/83/1568324.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1568324
loop_
_publ_author_name
'Jana, Arijit'
'Jash, Madhuri'
'Dar, Wakeel Ahmed'
'Roy, Jayoti'
'Chakraborty, Papri'
'Paramasivam, Ganesan'
'Lebedkin, Sergei'
'Kirakci, Kaplan'
'Manna, Sujan'
'Antharjanam, Sudhadevi'
'Machacek, Jan'
'Kucerakova, Monika'
'Ghosh, Sundargopal'
'Lang, Kamil'
'Kappes, Manfred M.'
'Base, Tomas'
'Pradeep, Thalappil'
_publ_section_title
;
 Carborane-thiol protected copper nanoclusters: stimuli-responsive
 materials with tunable phosphorescence.
;
_journal_issue                   6
_journal_name_full               'Chemical science'
_journal_page_first              1613
_journal_page_last               1626
_journal_paper_doi               10.1039/d2sc06578a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'B20 H22 I2 S2 C4'
_chemical_formula_sum            'C4 H22 B20 I2 S2'
_chemical_formula_weight         604.35
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_update_record
;
2022-07-25 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.659(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1490(6)
_cell_length_b                   7.7293(3)
_cell_length_c                   20.6546(9)
_cell_measurement_reflns_used    3772
_cell_measurement_temperature    95.00(10)
_cell_measurement_theta_max      74.28
_cell_measurement_theta_min      4.26
_cell_volume                     2257.88(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_diffrn_ambient_temperature      95
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4054
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13000
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        74.58
_diffrn_reflns_theta_max         74.62
_diffrn_reflns_theta_min         3.74
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    23.481
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.384
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.7779
_exptl_crystal_description       'polygon shape'
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.85
_refine_diff_density_min         -0.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.7126
_refine_ls_goodness_of_fit_ref   1.5754
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    130
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4537
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.0270
_refine_ls_shift/su_mean         0.0035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                3403
_reflns_number_total             4537
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            d2sc06578a2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1568324--1568327.cif.
;
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_original_formula_sum        'B20 H22 I2 S2 C4'
_cod_database_code               1568324
_jana_m40_file
;
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I2        3  2     0.767903 0.545178 0.980777 0.392390
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S4        4  2     0.232097 0.545178 0.980777 0.392390
 0.017718 0.017822 0.039183-0.001525 0.004302 0.001132      0000000000
S1        4  2     0.767903 0.261481 0.984941 0.421443
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I3        3  2     0.232097 0.261481 0.984941 0.421443
 0.030507 0.025765 0.057231 0.003850 0.003767 0.003060      0000000000
S2        4  2     0.932848 0.764001 0.245275 0.398841
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I4        3  2     0.067152 0.764001 0.245275 0.398841
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C2'       5  2     1.000000 0.924528 0.815496 0.342352
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C1'       5  2     1.000000 0.811127 0.798465 0.352206
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C1        5  2     1.000000 0.427352 0.424538 0.340636
 0.021194 0.019043 0.042986-0.000812 0.002018-0.002641      0111111111
C2        5  2     1.000000 0.313176 0.436416 0.353885
 0.026663 0.023058 0.036777-0.006820 0.005192-0.001858      0111111111
B6        1  2     1.000000 0.391082 0.435395 0.418679
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B10       1  2     1.000000 0.403737 0.651639 0.442364
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B5        1  2     1.000000 0.491030 0.553323 0.392918
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B9        1  2     1.000000 0.450783 0.765005 0.375594
 0.016549 0.013858 0.029527-0.003705 0.002052 0.000619      0111111111
B8        1  2     1.000000 0.367552 0.755577 0.308084
 0.014982 0.023796 0.032086 0.000261 0.001040 0.001837      0111111111
B6'       1  2     1.000000 0.884507 0.792328 0.419182
 0.031586 0.014888 0.038317 0.000463 0.001454-0.001487      0111111111
B3'       1  2     1.000000 0.856804 0.715045 0.282680
 0.024572 0.028022 0.029092 0.003379-0.006805 0.006222      0111111111
B12'      1  2     1.000000 0.949347 0.472407 0.367549
 0.014674 0.019009 0.024893 0.001884 0.000603-0.001227      0111111111
B11'      1  2     1.000000 0.985871 0.682728 0.393108
 0.020620 0.014848 0.030182-0.004433 0.000321 0.001811      0111111111
B8'       1  2     1.000000 0.869979 0.491921 0.299345
 0.020066 0.017102 0.020218 0.001778 0.001320-0.003963      0111111111
B4'       1  2     1.000000 0.768577 0.606191 0.326237
 0.012568 0.022009 0.035363 0.000692 0.001430 0.000458      0111111111
B3        1  2     1.000000 0.355446 0.536573 0.286147
 0.026684 0.027468 0.030102-0.002556 0.000159-0.001711      0111111111
B11       1  2     1.000000 0.290403 0.569472 0.416316
 0.024176 0.021367 0.033309-0.001733 0.007999 0.004757      0111111111
B9'       1  2     1.000000 0.825740 0.453105 0.379535
 0.019682 0.011823 0.029398 0.001974 0.005339 0.002464      0111111111
B7        1  2     1.000000 0.267696 0.635623 0.334739
 0.015435 0.027509 0.038804 0.001339 0.002272 0.004662      0111111111
B12       1  2     1.000000 0.327583 0.777858 0.390564
 0.015612 0.019757 0.031719 0.002010 0.004883 0.003598      0111111111
B7'       1  2     1.000000 0.969347 0.632743 0.308487
 0.017394 0.025406 0.026522-0.003433 0.000717-0.001514      0111111111
B5'       1  2     1.000000 0.785155 0.655433 0.410417
 0.021463 0.019573 0.030320 0.005343 0.002513-0.004259      0111111111
B4        1  2     1.000000 0.467989 0.616654 0.311640
 0.015194 0.024996 0.029268 0.001343 0.005668 0.000453      0111111111
H1b5      2  1     1.000000 0.556784 0.527972 0.409285
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H1b10     2  1     1.000000 0.418035 0.685466 0.488342
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H1b8      2  1     1.000000 0.360795 0.850279 0.275289
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H1b6'     2  1     1.000000 0.888630 0.883259 0.453588
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H1b3'     2  1     1.000000 0.844674 0.761011 0.237951
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H1b8'     2  1     1.000000 0.865604 0.402861 0.264268
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H1b4'     2  1     1.000000 0.704059 0.586151 0.306624
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H1b3      2  1     1.000000 0.341419 0.499328 0.240508
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H1b11     2  1     1.000000 0.237405 0.552664 0.446690
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H1b20     2  1     1.000000 0.202043 0.658678 0.317668
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H1b5'     2  1     1.000000 0.730406 0.664819 0.439766
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H1b4      2  1     1.000000 0.520607 0.628542 0.280651
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H1s1      2  1     0.767903 0.339641 1.085134 0.421491
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H1s2      2  1     0.932848 0.844474 0.151342 0.400924
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H1s3      2  1     0.067152 0.976873 0.142757 0.394986
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H1s4      2  1     0.232097 0.477090 1.084162 0.415565
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H1b6      2  1     1.000000 0.397785 0.338614 0.450613
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H1b10'    2  1     1.000000 0.908851 0.527524 0.481624
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H1b11'    2  1     1.000000 1.049994 0.707773 0.412500
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H1c1      2  1     1.000000 0.455550 0.318707 0.326396
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H1c2      2  1     1.000000 0.273125 0.337339 0.347302
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--------------------------   s.u. block   --------------------------------------
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I2                 0.000000 0.000032 0.000058 0.000023
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S4                 0.000000 0.000032 0.000058 0.000023
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S2                 0.000000 0.000097 0.000183 0.000067
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I4                 0.000000 0.000097 0.000183 0.000067
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C1'                0.000000 0.000453 0.000803 0.000317
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C1                 0.000000 0.000456 0.000834 0.000315
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C2                 0.000000 0.000475 0.000846 0.000306
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B10                0.000000 0.000498 0.000929 0.000345
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B5                 0.000000 0.000534 0.000876 0.000315
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B9                 0.000000 0.000457 0.000864 0.000302
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B3'                0.000000 0.000514 0.000992 0.000333
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B12'               0.000000 0.000449 0.000883 0.000299
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B11'               0.000000 0.000490 0.000870 0.000321
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B8'                0.000000 0.000453 0.000860 0.000286
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B3                 0.000000 0.000528 0.001000 0.000341
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B11                0.000000 0.000525 0.000937 0.000345
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B7                 0.000000 0.000511 0.000981 0.000359
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B12                0.000000 0.000467 0.000908 0.000320
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B7'                0.000000 0.000495 0.000925 0.000322
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B5'                0.000000 0.000506 0.000912 0.000333
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B4                 0.000000 0.000484 0.000926 0.000328
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H1b10              0.000000-0.100000-0.100000-0.100000
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H1b8               0.000000-0.100000-0.100000-0.100000
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H1b6'              0.000000-0.100000-0.100000-0.100000
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H1b3'              0.000000-0.100000-0.100000-0.100000
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H1b8'              0.000000-0.100000-0.100000-0.100000
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H1b20              0.000000-0.100000-0.100000-0.100000
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H1b5'              0.000000-0.100000-0.100000-0.100000
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H1b4               0.000000-0.100000-0.100000-0.100000
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H1s1               0.000000 0.000281 0.000634 0.000529
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H1s2               0.000000 0.000258 0.000622 0.000533
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H1s3               0.000000 0.000233 0.000493 0.000479
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H1s4               0.000000 0.000261 0.000607 0.000464
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H1b6               0.000000-0.100000-0.100000-0.100000
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H1b10'             0.000000-0.100000-0.100000-0.100000
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H1b11'             0.000000-0.100000-0.100000-0.100000
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H1c2'              0.000000-0.100000-0.100000-0.100000
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H1c1'              0.000000-0.100000-0.100000-0.100000
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H1c1               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c2               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
--------------------------   Saved points   ------------------------------------
    0
--------------------------   Critical points   ---------------------------------
    0
--------------------------   Fourier maxima   ----------------------------------
    1    1    1
Max1      1  1     1.000000 0.050380 0.000031 0.882958      000  0  0  0
     1.86     1.04
Max2      1  1     1.000000 0.953228 0.231632 0.609206      000  0  0  0
     1.59     0.99
Max3      1  1     1.000000 0.458913 0.029049 0.607276      000  0  0  0
     1.04     0.38
Max4      1  1     1.000000 0.238523 0.221690 0.578038      000  0  0  0
     0.65     0.38
Max5      1  1     1.000000 0.550967 0.239711 0.883216      000  0  0  0
     1.11     0.34
Max6      1  1     1.000000 0.652767 0.049875 0.715002      000  0  0  0
     0.47     0.34
Max7      1  1     1.000000 0.810564 0.227019 0.453945      000  0  0  0
     0.47     0.29
Max8      1  1     1.000000 0.536972 0.185777 0.433493      000  0  0  0
     0.42     0.23
Max9      1  1     1.000000 0.479047 0.067110 0.348522      000  0  0  0
     0.43     0.23
Max10     1  1     1.000000 0.469038 0.043465 0.503796      000  0  0  0
     0.39     0.23
--------------------------   Fourier minima   ----------------------------------
    1    1    1
Min1      1  1     1.000000 0.518814 0.246562 0.845163      000  0  0  0
     0.93     0.53
Min2      1  1     1.000000 0.746625 0.075174 0.593259      000  0  0  0
     0.58     0.53
Min3      1  1     1.000000 0.252943 0.239935 0.871082      000  0  0  0
     0.57     0.44
Min4      1  1     1.000000 0.543791 0.041043 0.356272      000  0  0  0
     0.61     0.36
Min5      1  1     1.000000 0.758568-0.007589 0.548252      000  0  0  0
     0.46     0.33
#--------------------------------------------------------------------------------
;
_jana_m50_file
;
Version Jana2020
title
cell 14.149 7.7293 20.6546 90 91.659 90
esdcell 0.0006 0.0003 0.0009 0 0.004 0
spgroup P21/n 14 22
lattice P
symmetry x y z
symmetry -x+1/2 y+1/2 -z+1/2
symmetry -x -y -z
symmetry x+1/2 -y+1/2 z+1/2
unitsnumb 4
chemform B24 H20 I1.794 S2.206
atlist B20 H22 I2 S2 C4
formtab -62
atom B atradius 0.81 color 31162015
atom H atradius 0.46 color 255204204
atom I atradius 1.33 color 142031138
atom S atradius 1.04 color 255250000
atom C atradius 0.77 color 128073041
roundmethod 1
end
*******************************************************************************
contour
end contour
dist
  angles 1
  selfirst I1 I2 S1 S2 C2' C1' C1 C2 B6 B10' B10 B5 B9 B8 B6' B3' B12' B11'
  selfirst B8' B4' B3 B11 B9' B7 B12 B7' B5' B4 H1b5 H1b10 H1b8 H1b6' H1b3'
  selfirst H1b8' H1b4' H1b3 H1b11 H1b20 H1b7' H1b5' H1b4 H1s1 H1s2 H1s3
  selfirst H1s4 H1b6 H1b10' H1b11' H1c2' H1c1' H1c1 H1c2
  selsecnd I1 I2 S1 S2 C2' C1' C1 C2 B6 B10' B10 B5 B9 B8 B6' B3' B12' B11'
  selsecnd B8' B4' B3 B11 B9' B7 B12 B7' B5' B4 H1b5 H1b10 H1b8 H1b6' H1b3'
  selsecnd H1b8' H1b4' H1b3 H1b11 H1b20 H1b7' H1b5' H1b4 H1s1 H1s2 H1s3
  selsecnd H1s4 H1b6 H1b10' H1b11' H1c2' H1c1' H1c1 H1c2
end dist
fourier
  maptype 6 positive 10 negative 5 usesnlim 1 snlmx 0.5
end fourier
refine
  cycles 100 skipbad 1 wilsonmod 0
  restric I1 1 S3
  restric I2 1 S4
  restric S1 1 I3
  restric S2 1 I4
  equation : ai[S2]=1-ai[s3]
  equation : ai[S1]=1-ai[s4]
  equation : ai[i2]=ai[s1]
  equation : ai[i3]=ai[s4]
  equation : ai[i4]=ai[s3]
  equation : ai[i1]=ai[s2]
  equation : ai[H1S1]=ai[S1]
  equation : ai[H1S2]=ai[S2]
  equation : ai[H1S3]=ai[S3]
  equation : ai[H1S4]=ai[S4]
  distfix 1.35 0.001 S1 H1S1; S2 H1S2; s3 h1s3; s4 h1s4;
  anglefix 94 0.01 B12 S1 H1S1;
  anglefix 94 0.01 B9' S2 H1S2;
  anglefix 94 0.01 b9 s4 h1s4;
  anglefix 94 0.01 b12' s3 h1s3;
  torsfix 2.333 0.01 B9 B12 S1 H1S1;
  torsfix 2.333 0.01 B12' B9' S2 H1S2;
  torsfix 2.33 0.01 b12 b9 s4 h1s4;
  torsfix 2.333 0.01 b9' b12' s3 h1s3;
  keep hydro apical B6 5 B5 B10 C1 B11 C2 1 H1b6
  keep ADP riding B6 1.2 H1b6
  keep hydro apical B10 5 B6 B9 B5 B12 B11 1 H1b10
  keep ADP riding B10 1.2 H1b10
  keep hydro apical B8 5 B3 B7 B4 B9 B12 1 H1b8
  keep ADP riding B8 1.2 H1b8
  keep hydro apical B6' 5 c2' C1' B10' B11' B5' 1 H1b6'
  keep ADP riding B6' 1.2 H1b6'
  keep hydro apical B3' 5 c2' C1' B8' B4' B7' 1 H1b3'
  keep ADP riding B3' 1.2 H1b3'
  keep hydro apical B8' 5 B3' B4' B12' B7' B9' 1 H1b8'
  keep ADP riding B8' 1.2 H1b8'
  keep hydro apical B4' 5 C1' B3' B8' B5' B9' 1 H1b4'
  keep ADP riding B4' 1.2 H1b4'
  keep hydro apical B3 5 C2 C1 B8 B4 B7 1 H1b3
  keep ADP riding B3 1.2 H1b3
  keep hydro apical B11 5 C2 B6 B7 B12 B10 1 H1b11
  keep ADP riding B11 1.2 H1b11
  keep hydro apical B7 5 C2 B11 B8 B12 B3 1 H1b20
  keep ADP riding B7 1.2 H1b20
  keep hydro apical B7' 5 c2' B12' B3' B8' B11' 1 H1b7'
  keep ADP riding B7' 1.2 H1b7'
  keep hydro apical B5' 5 C1' B6' B4' B9' B10' 1 H1b5'
  keep ADP riding B5' 1.2 H1b5'
  keep hydro apical B4 5 C1 B9 B3 B5 B8 1 H1b4
  keep ADP riding B4 1.2 H1b4
  keep ADP riding S1 1.2 H1s1
  keep ADP riding S2 1.2 H1s2
  keep ADP riding S3 1.2 H1s3
  keep ADP riding S4 1.2 H1s4
  keep hydro apical B5 5 C1 B9 B6 B4 B10 1 H1b5
  keep ADP riding B5 1.2 H1b5
  keep hydro apical B10' 5 B6' B9' B5' B11' B12' 1 H1b10'
  keep ADP riding B10' 1.2 H1b10'
  keep hydro apical B11' 5 C2' B12' B6' B10' B7' 1 H1b11'
  keep ADP riding B11' 1.2 H1b11'
  keep hydro apical C2' 5 C1' B11' B7' B6' B3' 0.96 H1c2'
  keep ADP riding C2' 1.2 H1c2'
  keep hydro apical C1' 5 C2' B5' B4' B6' B3' 0.96 H1c1'
  keep ADP riding C1' 1.2 H1c1'
  keep hydro apical C1 5 C2 B5 B4 B6 B3 0.96 H1c1
  keep ADP riding C1 1.2 H1c1
  keep hydro apical C2 5 C1 B11 B6 B7 B3 0.96 H1c2
  keep ADP riding C2 1.2 H1c2
end refine
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 1.04596(3) 0.25604(5) 0.380968(17) Uani 0.02061(10) 4 0.9329 d . . .
S3 S 1.04596(3) 0.25604(5) 0.380968(17) Uani 0.02061(10) 4 0.0671 d . . .
I2 I 0.54518(3) 0.98078(6) 0.39239(2) Uani 0.02484(13) 4 0.7679 d . . .
S4 S 0.54518(3) 0.98078(6) 0.39239(2) Uani 0.02484(13) 4 0.2321 d . . .
S1 S 0.26148(8) 0.98494(14) 0.42144(5) Uani 0.0378(3) 4 0.7679 d . . .
I3 I 0.26148(8) 0.98494(14) 0.42144(5) Uani 0.0378(3) 4 0.2321 d . . .
S2 S 0.76400(10) 0.24528(18) 0.39884(7) Uani 0.0326(4) 4 0.9329 d . . .
I4 I 0.76400(10) 0.24528(18) 0.39884(7) Uani 0.0326(4) 4 0.0671 d . . .
C2' C 0.9245(5) 0.8155(8) 0.3424(3) Uani 0.0261(18) 4 1 d . . .
C1' C 0.8111(5) 0.7985(8) 0.3522(3) Uani 0.0283(19) 4 1 d . . .
C1 C 0.4274(5) 0.4245(8) 0.3406(3) Uani 0.0277(19) 4 1 d . . .
C2 C 0.3132(5) 0.4364(8) 0.3539(3) Uani 0.029(2) 4 1 d . . .
B6 B 0.3911(5) 0.4354(10) 0.4187(4) Uani 0.030(2) 4 1 d . . .
B10' B 0.8971(5) 0.5710(9) 0.4365(3) Uani 0.0202(19) 4 1 d . . .
B10 B 0.4037(5) 0.6516(9) 0.4424(3) Uani 0.024(2) 4 1 d . . .
B5 B 0.4910(5) 0.5533(9) 0.3929(3) Uani 0.024(2) 4 1 d . . .
B9 B 0.4508(5) 0.7650(9) 0.3756(3) Uani 0.0200(18) 4 1 d . . .
B8 B 0.3676(5) 0.7556(10) 0.3081(3) Uani 0.0236(19) 4 1 d . . .
B6' B 0.8845(5) 0.7923(9) 0.4192(4) Uani 0.028(2) 4 1 d . . .
B3' B 0.8568(5) 0.7150(10) 0.2827(3) Uani 0.027(2) 4 1 d . . .
B12' B 0.9493(4) 0.4724(9) 0.3675(3) Uani 0.0195(18) 4 1 d . . .
B11' B 0.9859(5) 0.6827(9) 0.3931(3) Uani 0.0219(19) 4 1 d . . .
B8' B 0.8700(5) 0.4919(9) 0.2993(3) Uani 0.0191(18) 4 1 d . . .
B4' B 0.7686(5) 0.6062(9) 0.3262(3) Uani 0.023(2) 4 1 d . . .
B3 B 0.3554(5) 0.5366(10) 0.2861(3) Uani 0.028(2) 4 1 d . . .
B11 B 0.2904(5) 0.5695(9) 0.4163(3) Uani 0.026(2) 4 1 d . . .
B9' B 0.8257(5) 0.4531(9) 0.3795(3) Uani 0.0202(19) 4 1 d . . .
B7 B 0.2677(5) 0.6356(10) 0.3347(4) Uani 0.027(2) 4 1 d . . .
B12 B 0.3276(5) 0.7779(9) 0.3906(3) Uani 0.0223(19) 4 1 d . . .
B7' B 0.9693(5) 0.6327(9) 0.3085(3) Uani 0.023(2) 4 1 d . . .
B5' B 0.7852(5) 0.6554(9) 0.4104(3) Uani 0.024(2) 4 1 d . . .
B4 B 0.4680(5) 0.6167(9) 0.3116(3) Uani 0.023(2) 4 1 d . . .
H1b5 H 0.556784 0.527972 0.409285 Uiso 0.0284 4 1 d . . .
H1b10 H 0.418035 0.685466 0.488342 Uiso 0.0292 4 1 d . . .
H1b8 H 0.360795 0.850279 0.275289 Uiso 0.0283 4 1 d . . .
H1b6' H 0.88863 0.883259 0.453588 Uiso 0.0339 4 1 d . . .
H1b3' H 0.844674 0.761011 0.237951 Uiso 0.0329 4 1 d . . .
H1b8' H 0.865604 0.402861 0.264268 Uiso 0.0229 4 1 d . . .
H1b4' H 0.704059 0.586151 0.306624 Uiso 0.028 4 1 d . . .
H1b3 H 0.341419 0.499328 0.240508 Uiso 0.0337 4 1 d . . .
H1b11 H 0.237405 0.552664 0.44669 Uiso 0.0314 4 1 d . . .
H1b20 H 0.202043 0.658678 0.317668 Uiso 0.0327 4 1 d . . .
H1b7' H 1.023744 0.62853 0.278677 Uiso 0.0277 4 1 d . . .
H1b5' H 0.730406 0.664819 0.439766 Uiso 0.0285 4 1 d . . .
H1b4 H 0.520607 0.628542 0.280651 Uiso 0.0277 4 1 d . . .
H1s1 H 0.3396(3) 1.0851(6) 0.4215(5) Uiso 0.0453 4 0.7679 d . . .
H1s2 H 0.8445(3) 0.1513(6) 0.4009(5) Uiso 0.0391 4 0.9329 d . . .
H1s3 H 0.9769(2) 0.1428(5) 0.3950(5) Uiso 0.0247 4 0.0671 d . . .
H1s4 H 0.4771(3) 1.0842(6) 0.4156(5) Uiso 0.0298 4 0.2321 d . . .
H1b6 H 0.397785 0.338614 0.450613 Uiso 0.0359 4 1 d . . .
H1b10' H 0.908851 0.527524 0.481624 Uiso 0.0243 4 1 d . . .
H1b11' H 1.049994 0.707773 0.4125 Uiso 0.0263 4 1 d . . .
H1c2' H 0.952831 0.924238 0.331566 Uiso 0.0313 4 1 d . . .
H1c1' H 0.770605 0.897502 0.347302 Uiso 0.034 4 1 d . . .
H1c1 H 0.45555 0.318707 0.326396 Uiso 0.0333 4 1 d . . .
H1c2 H 0.273125 0.337339 0.347302 Uiso 0.0345 4 1 d . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
B 0.0090 0.0039 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
I -0.3257 6.8362 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
S 0.3331 0.5567 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S3 I1 B12' . . . 0 ?
S4 I2 B9 . . . 0 ?
S1 I3 B12 . . . 0 ?
I4 S2 B9' . . . 0 ?
S2 I4 B9' . . . 0 ?
S2 B9' I4 . . . 0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 S3 . . 0 ?
I1 B12' . . 2.176(6) ?
I2 S4 . . 0 ?
I2 B9 . . 2.154(6) ?
S1 I3 . . 0 ?
I3 B12 . . 1.965(7) ?
S2 I4 . . 0 ?
S2 B9' . . 1.876(7) ?
I4 B9' . . 1.876(7) ?
C2' H1b1 . . 1 ?
C1' H1b2 . . 1 ?
C1 H1b3 . . 1 ?
C2 H1b4 . . 1 ?
B6 H1b5 . . 1 ?
B10' H1b6 . . 1 ?
B10 H1b7 . . 1 ?
B5 H2 . . 0.92(7) ?
B8 H1b10 . . 1 ?
B6' H1b11 . . 1 ?
B3' H1b12 . . 1 ?
B11' H1 . . 1.09(7) ?
B8' H1b15 . . 1 ?
B4' H1b16 . . 1 ?
B3 H1b17 . . 1 ?
B11 H1b18 . . 1 ?
B7 H1b20 . . 1 ?
B7' H1b22 . . 1 ?
B5' H1b23 . . 1 ?
B4 H1b24 . . 1 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
B12 . S1 . H1s1 . 94 0.01
B9' . S2 . H1s2 . 94 0.01
B9 . S4 . H1s4 . 94 0.01
B12' . S3 . H1s3 . 94 0.01
loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
S1 . H1s1 . 1.35 0.001
S2 . H1s2 . 1.35 0.001
S3 . H1s3 . 1.35 0.001
S4 . H1s4 . 1.35 0.001
loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?
loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
B9 . B12 . S1 . H1s1 . 2.333 0.01
B12' . B9' . S2 . H1s2 . 2.333 0.01
B12 . B9 . S4 . H1s4 . 2.33 0.01
B9' . B12' . S3 . H1s3 . 2.333 0.01
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_c_label
_jana_atom_site_adp_c_type_symbol
_jana_atom_site_adp_c_111
_jana_atom_site_adp_c_112
_jana_atom_site_adp_c_113
_jana_atom_site_adp_c_122
_jana_atom_site_adp_c_123
_jana_atom_site_adp_c_133
_jana_atom_site_adp_c_222
_jana_atom_site_adp_c_223
_jana_atom_site_adp_c_233
_jana_atom_site_adp_c_333
? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_d_label
_jana_atom_site_adp_d_type_symbol
_jana_atom_site_adp_d_1111
_jana_atom_site_adp_d_1112
_jana_atom_site_adp_d_1113
_jana_atom_site_adp_d_1122
_jana_atom_site_adp_d_1123
_jana_atom_site_adp_d_1133
_jana_atom_site_adp_d_1222
_jana_atom_site_adp_d_1223
_jana_atom_site_adp_d_1233
_jana_atom_site_adp_d_1333
_jana_atom_site_adp_d_2222
_jana_atom_site_adp_d_2223
_jana_atom_site_adp_d_2233
_jana_atom_site_adp_d_2333
_jana_atom_site_adp_d_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_e_label
_jana_atom_site_adp_e_type_symbol
_jana_atom_site_adp_e_11111
_jana_atom_site_adp_e_11112
_jana_atom_site_adp_e_11113
_jana_atom_site_adp_e_11122
_jana_atom_site_adp_e_11123
_jana_atom_site_adp_e_11133
_jana_atom_site_adp_e_11222
_jana_atom_site_adp_e_11223
_jana_atom_site_adp_e_11233
_jana_atom_site_adp_e_11333
_jana_atom_site_adp_e_12222
_jana_atom_site_adp_e_12223
_jana_atom_site_adp_e_12233
_jana_atom_site_adp_e_12333
_jana_atom_site_adp_e_13333
_jana_atom_site_adp_e_22222
_jana_atom_site_adp_e_22223
_jana_atom_site_adp_e_22233
_jana_atom_site_adp_e_22333
_jana_atom_site_adp_e_23333
_jana_atom_site_adp_e_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_f_label
_jana_atom_site_adp_f_type_symbol
_jana_atom_site_adp_f_111111
_jana_atom_site_adp_f_111112
_jana_atom_site_adp_f_111113
_jana_atom_site_adp_f_111122
_jana_atom_site_adp_f_111123
_jana_atom_site_adp_f_111133
_jana_atom_site_adp_f_111222
_jana_atom_site_adp_f_111223
_jana_atom_site_adp_f_111233
_jana_atom_site_adp_f_111333
_jana_atom_site_adp_f_112222
_jana_atom_site_adp_f_112223
_jana_atom_site_adp_f_112233
_jana_atom_site_adp_f_112333
_jana_atom_site_adp_f_113333
_jana_atom_site_adp_f_122222
_jana_atom_site_adp_f_122223
_jana_atom_site_adp_f_122233
_jana_atom_site_adp_f_122333
_jana_atom_site_adp_f_123333
_jana_atom_site_adp_f_133333
_jana_atom_site_adp_f_222222
_jana_atom_site_adp_f_222223
_jana_atom_site_adp_f_222233
_jana_atom_site_adp_f_222333
_jana_atom_site_adp_f_223333
_jana_atom_site_adp_f_233333
_jana_atom_site_adp_f_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
