#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:28:52 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229104 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/05/7230542.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_7230542
loop_
_publ_author_name
'Wang, Yi'
'Wang, Xiangxiang'
'Zhang, Dongya'
'Zhou, Fan'
'Gui, Daxiang'
'Zheng, Tao'
'Li, Jiansheng'
'Chai, Zhifang'
'Wang, Shuao'
_publ_section_title
;
 A uranyl phosphonate framework with a temperature-induced order--disorder
 transition and temperature-correlated photoluminescence
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              3153
_journal_paper_doi               10.1039/C8CE00450A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         ' 2(C6 H8 O12 P2 U2), 3(O)'
_chemical_formula_sum            'C12 H16 O27 P4 U4'
_chemical_formula_weight         1668.25
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-03-14 deposited with the CCDC.
2018-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.114(6)
_cell_length_b                   21.114(6)
_cell_length_c                   6.941(2)
_cell_measurement_reflns_used    8443
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      2.73
_cell_volume                     3094.3(15)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker)'
_computing_data_reduction        SMART
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15172
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.666
_diffrn_reflns_theta_min         2.729
_exptl_absorpt_coefficient_mu    21.185
_exptl_absorpt_correction_T_max  0.429
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    3.581
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.943
_refine_diff_density_min         -1.907
_refine_diff_density_rms         0.321
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3596
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0197P)^2^+106.1662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0798
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3310
_reflns_number_total             3604
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00450a2.cif
_cod_data_source_block           UPF-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7230541--7230542.cif.
;
_cod_original_cell_volume        3094(2)
_cod_database_code               7230542
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.593
_shelx_estimated_absorpt_t_max   0.901
_shelxl_version_number           2014-3
_shelx_res_file
;
TITL A in I-4
CELL 0.71073  21.11350  21.11350   6.94110  90.0000  90.0000  90.0000
ZERR   24.00   0.00640   0.00640   0.00230   0.0000   0.0000   0.0000
LATT -2
SYMM -X, -Y, Z
SYMM Y, -X, -Z
SYMM -Y, X, -Z
SFAC C  H  N  O  F  P  U
UNIT 6 24 0 14 0 2 2
L.S. 200
ACTA
BOND $H
FMAP 2
PLAN 200
damp 600
EADP O7 O8
EADP O4 O5
EADP O2 O3
EADP C1 C6
EADP C1 C5
EADP C1 C4
EADP C1 C2
EADP C1 C3
FLAT C1 C2 C3 C4 C5 C6
ISOR C1 C2 C3 C4 C5 C6
SIMU C1 C2 C3 C4 C5 C6
DELU C1 C2 C3 C4 C5 C6
TWIN
DANG 1.39  H1A H1B
DANG 1.39  H2A H2B
DANG 1.39  H4A H4B
DFIX 0.82 O4W H4A O4W H4B
DFIX 0.82 O2W H2A O2W H2B
DFIX 0.82 O3W H3A
DFIX 0.82 O1W H1A O1W H1B
size 0.22 0.04 0.04
TEMP -173
WGHT    0.019700  106.166191
FVAR       0.02288
U1    7   -0.202946    0.260714    0.028341    11.00000    0.00855    0.01118 =
         0.00669   -0.00038    0.00048    0.00408
U2    7    0.295900    0.498511   -0.035790    11.00000    0.01390    0.01017 =
         0.01200    0.00042   -0.00164   -0.00227
P1    6   -0.035480    0.254882    0.031841    11.00000    0.00849    0.01622 =
         0.00848   -0.00157   -0.00033    0.00305
P2    6    0.210243    0.344097   -0.031728    11.00000    0.01448    0.00840 =
         0.00664    0.00034    0.00038   -0.00380
O1    4   -0.024395    0.208425   -0.131160    11.00000    0.01336    0.01580 =
         0.01097   -0.00624   -0.00345    0.00280
O2    4   -0.100201    0.286322    0.025631    11.00000    0.01163    0.01972 =
         0.01802    0.00036   -0.00007    0.00886
O3    4   -0.026682    0.222194    0.219424    11.00000    0.01163    0.01972 =
         0.01802    0.00036   -0.00007    0.00886
O4    4    0.236865    0.305981    0.137335    11.00000    0.01789    0.01376 =
         0.00680    0.00029   -0.00166    0.00079
O5    4    0.221874    0.298776   -0.198930    11.00000    0.01789    0.01376 =
         0.00680    0.00029   -0.00166    0.00079
O6    4    0.242131    0.405795   -0.053123    11.00000    0.02754    0.01765 =
         0.01796    0.00756    0.00351   -0.00963
O7    4    0.223219    0.536811   -0.060582    11.00000    0.02023    0.02355 =
         0.01281   -0.00630   -0.00036   -0.00164
O8    4    0.369784    0.460647   -0.011313    11.00000    0.02023    0.02355 =
         0.01281   -0.00630   -0.00036   -0.00164
O9    4   -0.182389    0.181589   -0.002940    11.00000    0.01489    0.01541 =
         0.01002    0.00182    0.00296   -0.00214
O10   4   -0.227838    0.339010    0.060524    11.00000    0.01483    0.01361 =
         0.01684   -0.00032   -0.00340   -0.00053
O1W   4    0.355871    0.579716   -0.219635    11.00000    0.04123    0.03019 =
         0.01977    0.00335   -0.00672   -0.02400
O2W   4    0.331256    0.588299    0.157336    11.00000    0.01632    0.01683 =
         0.02473   -0.01245   -0.00940    0.00228
O3W   4    0.000000    0.000000    0.728237    10.50000    0.09261    0.03292 =
         0.04707    0.00000    0.00000    0.01836
O4W   4    0.084374    0.079065    0.071710    11.00000    0.02915    0.02607 =
         0.03964   -0.00637    0.00039    0.00525
C1    1    0.021452    0.316871    0.026004    11.00000    0.02608    0.01751 =
         0.11162   -0.01453    0.00106    0.00451
C2    1    0.085202    0.308986   -0.000352    11.00000    0.02608    0.01751 =
         0.11162   -0.01453    0.00106    0.00451
AFIX  43
H2    2    0.100236    0.267053   -0.019608    11.00000   -1.20000
AFIX   0
C3    1    0.127196    0.354813   -0.001112    11.00000    0.02608    0.01751 =
         0.11162   -0.01453    0.00106    0.00451
C4    1    0.106943    0.415035    0.029251    11.00000    0.02608    0.01751 =
         0.11162   -0.01453    0.00106    0.00451
AFIX  43
H4    2    0.135397    0.449697    0.018070    11.00000   -1.20000
AFIX   0
C5    1    0.043316    0.425078    0.077358    11.00000    0.02608    0.01751 =
         0.11162   -0.01453    0.00106    0.00451
AFIX  43
H5    2    0.029980    0.464544    0.129078    11.00000   -1.20000
AFIX   0
C6    1    0.000468    0.377039    0.048683    11.00000    0.02608    0.01751 =
         0.11162   -0.01453    0.00106    0.00451
AFIX  43
H6    2   -0.043615    0.385958    0.044779    11.00000   -1.20000
AFIX   0
H1A   2    0.367090    0.609897   -0.151335    11.00000    0.03169
H2A   2    0.305946    0.617321    0.145170    11.00000   -0.00100
H1B   2    0.386096    0.564729   -0.280744    11.00000    0.00163
H2B   2    0.364050    0.595598    0.216506    11.00000    0.04938
HKLF 4

REM  A in I-4
REM R1 =  0.0351 for    3310 Fo > 4sig(Fo)  and  0.0405 for all    3596 data
REM    181 parameters refined using     93 restraints

END

WGHT      0.0168    114.2430

REM Highest difference peak  1.943,  deepest hole -1.907,  1-sigma level  0.321
Q1    1  -0.2014  0.2607  0.1351  11.00000  0.05    1.94
Q2    1  -0.2157  0.2821  0.0294  11.00000  0.05    1.61
Q3    1  -0.2091  0.2596 -0.1302  11.00000  0.05    1.38
Q4    1   0.2993  0.4947 -0.1674  11.00000  0.05    1.35
Q5    1  -0.1978  0.3083  0.1813  11.00000  0.05    0.97
Q6    1   0.2417  0.3028 -0.1635  11.00000  0.05    0.95
Q7    1   0.2216  0.3343 -0.1672  11.00000  0.05    0.94
Q8    1   0.2410  0.3072  0.2157  11.00000  0.05    0.92
Q9    1   0.1172  0.4100  0.1530  11.00000  0.05    0.92
Q10   1   0.0019  0.3795 -0.0952  11.00000  0.05    0.91
Q11   1  -0.0307  0.2361 -0.1280  11.00000  0.05    0.91
Q12   1   0.4024  0.5944 -0.3436  11.00000  0.05    0.90
Q13   1  -0.0106  0.2048 -0.2058  11.00000  0.05    0.90
Q14   1   0.0233  0.0895  0.0692  11.00000  0.05    0.88
Q15   1   0.2053  0.3013  0.1654  11.00000  0.05    0.84
Q16   1   0.2050  0.3486 -0.3080  11.00000  0.05    0.82
Q17   1   0.2033  0.2979 -0.2392  11.00000  0.05    0.81
Q18   1  -0.0414  0.2220 -0.1551  11.00000  0.05    0.80
Q19   1   0.0361  0.4379 -0.0564  11.00000  0.05    0.79
Q20   1  -0.0010  0.3793  0.1633  11.00000  0.05    0.78
Q21   1   0.3868  0.4623 -0.1553  11.00000  0.05    0.77
Q22   1  -0.0279  0.2012  0.2483  11.00000  0.05    0.77
Q23   1  -0.0361  0.2444  0.1231  11.00000  0.05    0.77
Q24   1  -0.0365 -0.0326  0.6952  11.00000  0.05    0.76
Q25   1   0.3628  0.5641  0.2879  11.00000  0.05    0.75
Q26   1   0.2577  0.6294  0.1616  11.00000  0.05    0.75
Q27   1   0.0273  0.4194 -0.1726  11.00000  0.05    0.74
Q28   1  -0.1001  0.2895  0.1588  11.00000  0.05    0.73
Q29   1   0.3471  0.4684 -0.2072  11.00000  0.05    0.73
Q30   1  -0.1613  0.1779 -0.1372  11.00000  0.05    0.73
Q31   1   0.1600  0.4389  0.1241  11.00000  0.05    0.73
Q32   1   0.0000  0.5000  0.1980  10.50000  0.05    0.73
Q33   1   0.0996  0.4181 -0.1023  11.00000  0.05    0.72
Q34   1  -0.2036  0.1695  0.1732  11.00000  0.05    0.71
Q35   1   0.1532  0.4435 -0.1573  11.00000  0.05    0.71
Q36   1   0.0349  0.3448  0.1656  11.00000  0.05    0.70
Q37   1   0.2716  0.4000 -0.0397  11.00000  0.05    0.69
Q38   1   0.2392  0.4127 -0.1405  11.00000  0.05    0.68
Q39   1   0.2341  0.5578 -0.1508  11.00000  0.05    0.68
Q40   1  -0.0035  0.2279  0.2477  11.00000  0.05    0.68
Q41   1   0.0597  0.2611 -0.1967  11.00000  0.05    0.68
Q42   1   0.1010  0.5301 -0.1929  11.00000  0.05    0.67
Q43   1   0.1714  0.5610 -0.1282  11.00000  0.05    0.67
Q44   1   0.1412  0.0613  0.1661  11.00000  0.05    0.67
Q45   1   0.2669  0.3354  0.1837  11.00000  0.05    0.66
Q46   1   0.2003  0.5666  0.1158  11.00000  0.05    0.65
Q47   1   0.3985  0.4657  0.2241  11.00000  0.05    0.65
Q48   1   0.1102  0.0783 -0.0360  11.00000  0.05    0.65
Q49   1   0.2618  0.2982  0.1153  11.00000  0.05    0.65
Q50   1   0.2946  0.5027  0.1151  11.00000  0.05    0.65
Q51   1   0.2013  0.5824 -0.1745  11.00000  0.05    0.65
Q52   1   0.0445  0.4207  0.1783  11.00000  0.05    0.65
Q53   1   0.2355  0.4212  0.1191  11.00000  0.05    0.64
Q54   1   0.0581 -0.0413  0.6950  11.00000  0.05    0.64
Q55   1   0.4043  0.5160 -0.3101  11.00000  0.05    0.63
Q56   1  -0.0215  0.2295  0.1452  11.00000  0.05    0.63
Q57   1   0.2676  0.3799 -0.1730  11.00000  0.05    0.63
Q58   1  -0.0121  0.2446  0.2594  11.00000  0.05    0.62
Q59   1   0.4200  0.4994 -0.3324  11.00000  0.05    0.62
Q60   1   0.3288  0.6183  0.3478  11.00000  0.05    0.61
Q61   1   0.0189  0.0213  0.8374  11.00000  0.05    0.61
Q62   1   0.0312  0.1394  0.0123  11.00000  0.05    0.60
Q63   1  -0.0445  0.3961 -0.0928  11.00000  0.05    0.60
Q64   1   0.3046  0.5479 -0.3392  11.00000  0.05    0.60
Q65   1   0.0982  0.4070  0.2464  11.00000  0.05    0.60
Q66   1   0.0779  0.4394  0.0010  11.00000  0.05    0.60
Q67   1  -0.0154  0.2821  0.0743  11.00000  0.05    0.60
Q68   1   0.2806  0.4352 -0.1466  11.00000  0.05    0.59
Q69   1   0.0044  0.3383  0.0796  11.00000  0.05    0.59
Q70   1   0.0728  0.0562 -0.0501  11.00000  0.05    0.58
Q71   1  -0.0959  0.3684  0.1762  11.00000  0.05    0.58
Q72   1   0.3781  0.6606  0.1791  11.00000  0.05    0.58
Q73   1   0.0894  0.2231 -0.1373  11.00000  0.05    0.58
Q74   1   0.4236  0.5417 -0.3344  11.00000  0.05    0.58
Q75   1   0.3733  0.6728 -0.0678  11.00000  0.05    0.58
Q76   1  -0.2009  0.1997  0.0907  11.00000  0.05    0.58
Q77   1   0.1313  0.2431 -0.1470  11.00000  0.05    0.58
Q78   1   0.4190  0.4594  0.1000  11.00000  0.05    0.57
Q79   1   0.2456  0.6187  0.2858  11.00000  0.05    0.57
Q80   1   0.3085  0.5583  0.2870  11.00000  0.05    0.56
Q81   1   0.1831  0.2766 -0.2912  11.00000  0.05    0.56
Q82   1  -0.0606  0.4201 -0.2141  11.00000  0.05    0.56
Q83   1   0.0318  0.4333  0.3072  11.00000  0.05    0.56
Q84   1   0.0567  0.4189 -0.1820  11.00000  0.05    0.56
Q85   1  -0.0509  0.2057  0.3859  11.00000  0.05    0.56
Q86   1  -0.0421  0.3591 -0.1752  11.00000  0.05    0.55
Q87   1   0.1948  0.3773 -0.1948  11.00000  0.05    0.55
Q88   1  -0.1171  0.3001 -0.1330  11.00000  0.05    0.55
Q89   1   0.0574  0.2767  0.2451  11.00000  0.05    0.54
Q90   1   0.3016  0.3399  0.1378  11.00000  0.05    0.54
Q91   1   0.2381  0.3811  0.2396  11.00000  0.05    0.54
Q92   1   0.2288  0.3799 -0.0294  11.00000  0.05    0.54
Q93   1   0.4178  0.5012  0.1310  11.00000  0.05    0.54
Q94   1  -0.0647  0.4633  0.0627  11.00000  0.05    0.53
Q95   1   0.0757  0.2976  0.2382  11.00000  0.05    0.53
Q96   1  -0.1422  0.1810  0.1293  11.00000  0.05    0.53
Q97   1   0.1850  0.3622 -0.2221  11.00000  0.05    0.53
Q98   1   0.0398  0.2339 -0.1201  11.00000  0.05    0.53
Q99   1   0.1288  0.5405 -0.1542  11.00000  0.05    0.53
Q100  1   0.3219  0.5417 -0.0315  11.00000  0.05    0.53
Q101  1   0.0934  0.2736 -0.1347  11.00000  0.05    0.52
Q102  1   0.3968  0.5986  0.3016  11.00000  0.05    0.52
Q103  1   0.2613  0.3798  0.1163  11.00000  0.05    0.52
Q104  1   0.1174  0.5302  0.0892  11.00000  0.05    0.52
Q105  1   0.1096  0.2551 -0.2699  11.00000  0.05    0.52
Q106  1   0.1606  0.5405 -0.2252  11.00000  0.05    0.52
Q107  1  -0.0978  0.2977  0.2845  11.00000  0.05    0.52
Q108  1   0.0981  0.0645  0.2066  11.00000  0.05    0.52
Q109  1  -0.2192  0.2133  0.1873  11.00000  0.05    0.52
Q110  1   0.0515  0.3967  0.3127  11.00000  0.05    0.52
Q111  1   0.0880  0.3644 -0.3023  11.00000  0.05    0.52
Q112  1   0.0040 -0.0206  0.5959  11.00000  0.05    0.52
Q113  1   0.0737  0.1190  0.0616  11.00000  0.05    0.52
Q114  1  -0.2412  0.1826 -0.1269  11.00000  0.05    0.51
Q115  1   0.3198  0.4159  0.0284  11.00000  0.05    0.51
Q116  1   0.1876  0.4360 -0.1428  11.00000  0.05    0.51
Q117  1   0.4634  0.5607 -0.3636  11.00000  0.05    0.51
Q118  1  -0.0180  0.2990 -0.1198  11.00000  0.05    0.51
Q119  1  -0.0036  0.1340  0.2158  11.00000  0.05    0.51
Q120  1   0.0078  0.2516 -0.1977  11.00000  0.05    0.51
Q121  1   0.0364  0.1241  0.1555  11.00000  0.05    0.51
Q122  1  -0.0902  0.2122 -0.1840  11.00000  0.05    0.50
Q123  1   0.1217  0.4953  0.1779  11.00000  0.05    0.50
Q124  1   0.0639  0.3348  0.2120  11.00000  0.05    0.50
Q125  1   0.4007  0.5785  0.1488  11.00000  0.05    0.50
Q126  1   0.2065  0.3461  0.2109  11.00000  0.05    0.50
Q127  1   0.1563  0.3404  0.1240  11.00000  0.05    0.50
Q128  1  -0.2241  0.1846 -0.1317  11.00000  0.05    0.50
Q129  1  -0.0958  0.1743 -0.1226  11.00000  0.05    0.50
Q130  1  -0.1126  0.4017  0.1245  11.00000  0.05    0.49
Q131  1   0.3439  0.6902  0.1821  11.00000  0.05    0.49
Q132  1   0.2892  0.6110  0.3131  11.00000  0.05    0.49
Q133  1  -0.1347  0.3582 -0.1808  11.00000  0.05    0.49
Q134  1  -0.1378  0.2180 -0.1967  11.00000  0.05    0.49
Q135  1   0.4204  0.6366 -0.3056  11.00000  0.05    0.49
Q136  1  -0.0635  0.1668  0.1055  11.00000  0.05    0.49
Q137  1   0.4163  0.6020  0.2620  11.00000  0.05    0.49
Q138  1   0.1613  0.5929 -0.1362  11.00000  0.05    0.49
Q139  1  -0.2557  0.3004 -0.1140  11.00000  0.05    0.49
Q140  1  -0.0176  0.4227 -0.1590  11.00000  0.05    0.48
Q141  1   0.0172  0.1663  0.1971  11.00000  0.05    0.48
Q142  1   0.1039  0.3741  0.1306  11.00000  0.05    0.48
Q143  1   0.3373  0.4280  0.0747  11.00000  0.05    0.48
Q144  1  -0.0467  0.4096  0.1781  11.00000  0.05    0.48
Q145  1   0.0427  0.3031 -0.1249  11.00000  0.05    0.48
Q146  1   0.1427  0.5723  0.1220  11.00000  0.05    0.48
Q147  1  -0.0088  0.1556 -0.2426  11.00000  0.05    0.47
Q148  1  -0.2239  0.3571  0.0276  11.00000  0.05    0.47
Q149  1   0.0805  0.2061  0.0954  11.00000  0.05    0.47
Q150  1  -0.1550  0.1410  0.1553  11.00000  0.05    0.47
Q151  1   0.1629  0.2765 -0.0433  11.00000  0.05    0.47
Q152  1  -0.1621  0.2329  0.0387  11.00000  0.05    0.46
Q153  1   0.3038  0.6687 -0.1640  11.00000  0.05    0.46
Q154  1   0.0276 -0.0200  0.7896  11.00000  0.05    0.46
Q155  1  -0.2722  0.3204  0.2207  11.00000  0.05    0.46
Q156  1  -0.0968  0.3334  0.1623  11.00000  0.05    0.46
Q157  1   0.3221  0.5546  0.1517  11.00000  0.05    0.46
Q158  1   0.0399  0.2405  0.1596  11.00000  0.05    0.46
Q159  1   0.3523  0.4124 -0.1110  11.00000  0.05    0.46
Q160  1  -0.1342  0.2499  0.1668  11.00000  0.05    0.46
Q161  1   0.0418  0.4730  0.2562  11.00000  0.05    0.45
Q162  1   0.3833  0.6852 -0.2120  11.00000  0.05    0.45
Q163  1   0.1316  0.4935 -0.2208  11.00000  0.05    0.45
Q164  1   0.3955  0.6695 -0.3342  11.00000  0.05    0.45
Q165  1  -0.1574  0.3911  0.1602  11.00000  0.05    0.45
Q166  1   0.2994  0.5813  0.1785  11.00000  0.05    0.45
Q167  1   0.3324  0.5253 -0.1026  11.00000  0.05    0.45
Q168  1   0.0377  0.2351  0.3026  11.00000  0.05    0.45
Q169  1   0.3438  0.5084 -0.2579  11.00000  0.05    0.45
Q170  1   0.1498  0.3207 -0.1823  11.00000  0.05    0.45
Q171  1   0.0118 -0.0321  0.7486  11.00000  0.05    0.45
Q172  1  -0.2583  0.3149  0.2009  11.00000  0.05    0.44
Q173  1   0.1391  0.4039  0.0290  11.00000  0.05    0.44
Q174  1   0.3488  0.5769 -0.1686  11.00000  0.05    0.44
Q175  1  -0.0011  0.2127 -0.1087  11.00000  0.05    0.44
Q176  1   0.0409  0.2781  0.2493  11.00000  0.05    0.44
Q177  1   0.1216  0.2391  0.0930  11.00000  0.05    0.43
Q178  1   0.3132  0.6130 -0.1229  11.00000  0.05    0.43
Q179  1  -0.0980  0.2774 -0.2049  11.00000  0.05    0.43
Q180  1   0.1352  0.4233 -0.2402  11.00000  0.05    0.42
Q181  1  -0.0454  0.1395  0.1265  11.00000  0.05    0.42
Q182  1   0.3759  0.6245  0.1749  11.00000  0.05    0.42
Q183  1   0.2293  0.4382 -0.0121  11.00000  0.05    0.42
Q184  1   0.0992  0.0246 -0.1167  11.00000  0.05    0.42
Q185  1  -0.0895  0.4007 -0.1759  11.00000  0.05    0.42
Q186  1   0.0090  0.1803 -0.1230  11.00000  0.05    0.42
Q187  1   0.1886  0.4637  0.2250  11.00000  0.05    0.42
Q188  1   0.3557  0.4672  0.1530  11.00000  0.05    0.42
Q189  1  -0.1037  0.3654 -0.1590  11.00000  0.05    0.42
Q190  1   0.0476  0.3584 -0.1335  11.00000  0.05    0.42
Q191  1  -0.2003  0.3293  0.0445  11.00000  0.05    0.41
Q192  1   0.4161  0.6569 -0.1465  11.00000  0.05    0.41
Q193  1   0.3286  0.4601 -0.0495  11.00000  0.05    0.40
Q194  1  -0.0595  0.3721  0.2584  11.00000  0.05    0.40
Q195  1   0.1184  0.4649  0.1989  11.00000  0.05    0.40
Q196  1   0.0261  0.3002  0.1947  11.00000  0.05    0.40
Q197  1   0.0600  0.4828  0.2758  11.00000  0.05    0.40
Q198  1   0.0367  0.2130  0.1634  11.00000  0.05    0.40
Q199  1   0.3897  0.5636 -0.2200  11.00000  0.05    0.40
Q200  1   0.3523  0.5029  0.1555  11.00000  0.05    0.39
;
_shelx_res_checksum              87100
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
U1 U -0.20295(2) 0.26071(2) 0.02834(7) 0.00881(8) Uani 1 1 d . . .
U2 U 0.29590(2) 0.49851(2) -0.03579(8) 0.01202(9) Uani 1 1 d . . .
P1 P -0.03548(13) 0.25488(14) 0.0318(6) 0.0111(6) Uani 1 1 d . . .
P2 P 0.21024(14) 0.34410(13) -0.0317(5) 0.0098(6) Uani 1 1 d . . .
O1 O -0.0244(4) 0.2084(4) -0.1312(13) 0.013(2) Uani 1 1 d . . .
O2 O -0.1002(4) 0.2863(4) 0.0256(16) 0.0165(15) Uani 1 1 d . . .
O3 O -0.0267(4) 0.2222(5) 0.2194(15) 0.0165(15) Uani 1 1 d . . .
O4 O 0.2369(4) 0.3060(4) 0.1373(12) 0.0128(14) Uani 1 1 d . . .
O5 O 0.2219(4) 0.2988(4) -0.1989(13) 0.0128(14) Uani 1 1 d . . .
O6 O 0.2421(4) 0.4058(4) -0.0531(16) 0.021(2) Uani 1 1 d . . .
O7 O 0.2232(4) 0.5368(4) -0.0606(15) 0.0189(16) Uani 1 1 d . . .
O8 O 0.3698(4) 0.4606(4) -0.0113(15) 0.0189(16) Uani 1 1 d . . .
O9 O -0.1824(4) 0.1816(4) -0.0029(13) 0.013(2) Uani 1 1 d . . .
O10 O -0.2278(4) 0.3390(4) 0.0605(15) 0.015(2) Uani 1 1 d . . .
O1W O 0.3559(5) 0.5797(5) -0.2196(16) 0.030(3) Uani 1 1 d D . .
O2W O 0.3313(4) 0.5883(4) 0.1573(14) 0.019(2) Uani 1 1 d D . .
O3W O 0.0000 0.0000 0.728(3) 0.058(6) Uani 1 2 d S T P
O4W O 0.0844(5) 0.0791(5) 0.0717(18) 0.032(3) Uani 1 1 d . . .
C1 C 0.0215(7) 0.3169(7) 0.026(3) 0.052(2) Uani 1 1 d . U .
C2 C 0.0852(7) 0.3090(7) 0.000(2) 0.052(2) Uani 1 1 d . U .
H2 H 0.1002 0.2671 -0.0196 0.062 Uiso 1 1 calc R U .
C3 C 0.1272(7) 0.3548(7) -0.001(3) 0.052(2) Uani 1 1 d . U .
C4 C 0.1069(7) 0.4150(7) 0.029(4) 0.052(2) Uani 1 1 d . U .
H4 H 0.1354 0.4497 0.0181 0.062 Uiso 1 1 calc R U .
C5 C 0.0433(8) 0.4251(7) 0.077(4) 0.052(2) Uani 1 1 d . U .
H5 H 0.0300 0.4645 0.1291 0.062 Uiso 1 1 calc R U .
C6 C 0.0005(7) 0.3770(7) 0.049(4) 0.052(2) Uani 1 1 d . U .
H6 H -0.0436 0.3860 0.0448 0.062 Uiso 1 1 calc R U .
H1A H 0.367(4) 0.6099(16) -0.151(6) 0.03(5) Uiso 1 1 d D . .
H2A H 0.3059(17) 0.6173(17) 0.145(14) 0.00(3) Uiso 1 1 d D . .
H1B H 0.3861(17) 0.565(3) -0.281(7) 0.00(3) Uiso 1 1 d D . .
H2B H 0.3640(14) 0.596(4) 0.217(8) 0.05(6) Uiso 1 1 d D . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U1 0.00855(17) 0.01118(17) 0.00669(17) -0.00038(18) 0.00048(18) 0.00408(15)
U2 0.01390(19) 0.01017(18) 0.01200(19) 0.0004(2) -0.0016(2) -0.00227(16)
P1 0.0085(12) 0.0162(13) 0.0085(13) -0.0016(14) -0.0003(13) 0.0031(10)
P2 0.0145(13) 0.0084(12) 0.0066(12) 0.0003(13) 0.0004(14) -0.0038(10)
O1 0.013(4) 0.016(4) 0.011(5) -0.006(4) -0.003(3) 0.003(4)
O2 0.012(3) 0.020(3) 0.018(3) 0.000(3) 0.000(3) 0.009(2)
O3 0.012(3) 0.020(3) 0.018(3) 0.000(3) 0.000(3) 0.009(2)
O4 0.018(3) 0.014(3) 0.007(3) 0.000(3) -0.002(3) 0.001(3)
O5 0.018(3) 0.014(3) 0.007(3) 0.000(3) -0.002(3) 0.001(3)
O6 0.028(5) 0.018(4) 0.018(5) 0.008(4) 0.004(5) -0.010(4)
O7 0.020(3) 0.024(3) 0.013(4) -0.006(3) 0.000(3) -0.002(3)
O8 0.020(3) 0.024(3) 0.013(4) -0.006(3) 0.000(3) -0.002(3)
O9 0.015(4) 0.015(4) 0.010(6) 0.002(4) 0.003(3) -0.002(3)
O10 0.015(4) 0.014(4) 0.017(5) 0.000(4) -0.003(4) -0.001(3)
O1W 0.041(6) 0.030(6) 0.020(6) 0.003(5) -0.007(5) -0.024(5)
O2W 0.016(5) 0.017(5) 0.025(5) -0.012(4) -0.009(4) 0.002(4)
O3W 0.093(16) 0.033(10) 0.047(14) 0.000 0.000 0.018(13)
O4W 0.029(5) 0.026(5) 0.040(8) -0.006(5) 0.000(5) 0.005(4)
C1 0.026(3) 0.018(3) 0.112(7) -0.015(4) 0.001(5) 0.005(2)
C2 0.026(3) 0.018(3) 0.112(7) -0.015(4) 0.001(5) 0.005(2)
C3 0.026(3) 0.018(3) 0.112(7) -0.015(4) 0.001(5) 0.005(2)
C4 0.026(3) 0.018(3) 0.112(7) -0.015(4) 0.001(5) 0.005(2)
C5 0.026(3) 0.018(3) 0.112(7) -0.015(4) 0.001(5) 0.005(2)
C6 0.026(3) 0.018(3) 0.112(7) -0.015(4) 0.001(5) 0.005(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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O9 U1 O10 176.9(4) . .
O9 U1 O2 89.4(3) . .
O10 U1 O2 93.7(3) . .
O9 U1 O5 91.4(4) . 7_454
O10 U1 O5 88.9(4) . 7_454
O2 U1 O5 86.4(4) . 7_454
O9 U1 O4 97.2(4) . 7_455
O10 U1 O4 82.9(4) . 7_455
O2 U1 O4 85.7(4) . 7_455
O5 U1 O4 168.2(3) 7_454 7_455
O9 U1 O5 86.9(3) . 4
O10 U1 O5 90.4(4) . 4
O2 U1 O5 151.0(3) . 4
O5 U1 O5 122.4(2) 7_454 4
O4 U1 O5 66.3(3) 7_455 4
O9 U1 O4 88.1(3) . 4
O10 U1 O4 89.3(3) . 4
O2 U1 O4 152.3(3) . 4
O5 U1 O4 66.0(3) 7_454 4
O4 U1 O4 122.1(2) 7_455 4
O5 U1 O4 56.4(3) 4 4
O9 U1 P2 85.0(3) . 4
O10 U1 P2 92.0(3) . 4
O2 U1 P2 174.3(2) . 4
O5 U1 P2 94.3(2) 7_454 4
O4 U1 P2 94.4(2) 7_455 4
O5 U1 P2 28.1(2) 4 4
O4 U1 P2 28.4(2) 4 4
O9 U1 U1 84.7(3) . 6_454
O10 U1 U1 93.9(3) . 6_454
O2 U1 U1 119.9(3) . 6_454
O5 U1 U1 34.3(2) 7_454 6_454
O4 U1 U1 154.4(2) 7_455 6_454
O5 U1 U1 88.4(2) 4 6_454
O4 U1 U1 32.33(19) 4 6_454
P2 U1 U1 60.24(7) 4 6_454
O9 U1 U1 97.1(3) . 6_455
O10 U1 U1 81.2(3) . 6_455
O2 U1 U1 120.9(3) . 6_455
O5 U1 U1 151.3(2) 7_454 6_455
O4 U1 U1 35.2(2) 7_455 6_455
O5 U1 U1 31.7(2) 4 6_455
O4 U1 U1 86.83(19) 4 6_455
P2 U1 U1 59.40(7) 4 6_455
U1 U1 U1 119.16(3) 6_454 6_455
O7 U2 O8 179.3(4) . .
O7 U2 O6 87.4(4) . .
O8 U2 O6 93.3(4) . .
O7 U2 O3 93.2(4) . 8
O8 U2 O3 87.1(4) . 8
O6 U2 O3 76.5(4) . 8
O7 U2 O1 88.0(4) . 8_554
O8 U2 O1 92.0(4) . 8_554
O6 U2 O1 75.6(4) . 8_554
O3 U2 O1 152.0(3) 8 8_554
O7 U2 O2W 87.9(4) . .
O8 U2 O2W 91.6(4) . .
O6 U2 O2W 148.6(4) . .
O3 U2 O2W 72.8(3) 8 .
O1 U2 O2W 135.1(3) 8_554 .
O7 U2 O1W 94.5(4) . .
O8 U2 O1W 84.9(4) . .
O6 U2 O1W 145.5(4) . .
O3 U2 O1W 137.5(3) 8 .
O1 U2 O1W 70.0(3) 8_554 .
O2W U2 O1W 65.8(3) . .
O3 P1 O1 109.5(5) . .
O3 P1 O2 109.9(6) . .
O1 P1 O2 113.6(6) . .
O3 P1 C1 106.1(8) . .
O1 P1 C1 110.8(7) . .
O2 P1 C1 106.6(6) . .
O6 P2 O5 113.9(6) . .
O6 P2 O4 112.0(6) . .
O5 P2 O4 101.2(5) . .
O6 P2 C3 110.5(6) . .
O5 P2 C3 109.2(7) . .
O4 P2 C3 109.7(7) . .
O6 P2 U1 132.8(4) . 3
O5 P2 U1 50.2(3) . 3
O4 P2 U1 51.3(3) . 3
C3 P2 U1 116.8(5) . 3
P1 O1 U2 141.9(6) . 7_454
P1 O2 U1 140.0(5) . .
P1 O3 U2 161.2(6) . 7_455
P2 O4 U1 144.6(5) . 8
P2 O4 U1 100.3(4) . 3
U1 O4 U1 112.4(3) 8 3
P2 O5 U1 141.9(6) . 8_554
P2 O5 U1 101.6(4) . 3
U1 O5 U1 113.9(4) 8_554 3
P2 O6 U2 170.7(7) . .
U2 O1W H1A 112(4) . .
U2 O1W H1B 113(4) . .
H1A O1W H1B 111(5) . .
U2 O2W H2A 109(5) . .
U2 O2W H2B 133(6) . .
H2A O2W H2B 118(6) . .
C6 C1 C2 116.8(14) . .
C6 C1 P1 117.8(12) . .
C2 C1 P1 125.4(11) . .
C3 C2 C1 125.1(14) . .
C3 C2 H2 117.4 . .
C1 C2 H2 117.4 . .
C2 C3 C4 118.5(14) . .
C2 C3 P2 124.9(12) . .
C4 C3 P2 116.6(11) . .
C3 C4 C5 118.7(14) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
C6 C5 C4 119.0(16) . .
C6 C5 H5 120.5 . .
C4 C5 H5 120.5 . .
C1 C6 C5 119.6(15) . .
C1 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O9 1.740(8) .
U1 O10 1.749(8) .
U1 O2 2.236(8) .
U1 O5 2.316(9) 7_454
U1 O4 2.329(8) 7_455
U1 O5 2.484(9) 4
U1 O4 2.512(9) 4
U1 P2 3.165(3) 4
U1 U1 4.0246(11) 6_454
U1 U1 4.0246(11) 6_455
U2 O7 1.743(9) .
U2 O8 1.761(9) .
U2 O6 2.266(9) .
U2 O3 2.291(10) 8
U2 O1 2.364(9) 8_554
U2 O2W 2.439(9) .
U2 O1W 2.484(10) .
P1 O3 1.485(11) .
P1 O1 1.516(10) .
P1 O2 1.520(8) .
P1 C1 1.777(15) .
P2 O6 1.474(9) .
P2 O5 1.524(10) .
P2 O4 1.530(9) .
P2 C3 1.781(16) .
P2 U1 3.165(3) 3
O1 U2 2.364(9) 7_454
O3 U2 2.292(10) 7_455
O4 U1 2.329(8) 8
O4 U1 2.512(9) 3
O5 U1 2.316(9) 8_554
O5 U1 2.484(9) 3
O1W H1A 0.83(2) .
O1W H1B 0.83(2) .
O2W H2A 0.82(2) .
O2W H2B 0.82(3) .
C1 C6 1.35(2) .
C1 C2 1.37(2) .
C2 C3 1.31(2) .
C2 H2 0.9500 .
C3 C4 1.36(2) .
C4 C5 1.40(2) .
C4 H4 0.9500 .
C5 C6 1.37(2) .
C5 H5 0.9500 .
C6 H6 0.9500 .