#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:02:14 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224395 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/95/7049532.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_7049532
loop_
_publ_author_name
'Arnold, Polly L.'
'Puig-Urrea, Laura'
'Wells, Jordann A. L.'
'Yuan, Dan'
'Cruickshank, Faye L.'
'Young, Rowan D.'
_publ_section_title
;
 Applications of boroxide ligands in supporting small molecule activation
 by U(iii) and U(iv) complexes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4894
_journal_page_last               4905
_journal_paper_doi               10.1039/c8dt05051a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C74 H92 B4 O5 U'
_chemical_formula_sum            'C74 H92 B4 O5 U'
_chemical_formula_weight         1342.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-12-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-12-21 deposited with the CCDC.    2019-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                103.798(6)
_cell_angle_beta                 105.012(6)
_cell_angle_gamma                98.607(6)
_cell_formula_units_Z            2
_cell_length_a                   14.1285(10)
_cell_length_b                   15.8427(12)
_cell_length_c                   16.6496(12)
_cell_measurement_reflns_used    6869
_cell_measurement_temperature    170(0)
_cell_measurement_theta_max      22.3200
_cell_measurement_theta_min      3.4450
_cell_volume                     3405.7(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  20.00   1.00   30.00    --  -16.53 -99.00 -90.00   45
  2  ω    -25.00  20.00   1.00   30.00    --  -16.53 -99.00  30.00   45
  3  ω    -50.00  36.00   1.00   30.00    --   18.25 -37.00-120.00   86
  4  ω    -47.00  33.00   1.00   30.00    --   18.25 -57.00-150.00   80
  5  ω    -50.00  36.00   1.00   30.00    --   18.25 -37.00 120.00   86
  6  ω     -7.00  85.00   1.00   30.00    --   18.25  77.00 150.00   92
  7  ω     34.00  89.00   1.00   30.00    --   18.25 179.00-180.00   55
  8  ω    -47.00  33.00   1.00   30.00    --   18.25 -57.00 150.00   80
  9  ω     -7.00  85.00   1.00   30.00    --   18.25  77.00-180.00   92
 10  ω    -25.00  55.00   1.00   30.00    --   18.25 -99.00  30.00   80
 11  ω    -25.00  20.00   1.00   30.00    --  -16.53 -99.00 -30.00   45
 12  ω    -82.00  -2.00   1.00   30.00    --  -16.53 -57.00   0.00   80
 13  ω      2.00  39.00   1.00   30.00    --   18.25-133.00 132.94   37
 14  ω      3.00  84.00   1.00   30.00    --   18.25  57.00 -60.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0441474000
_diffrn_orient_matrix_UB_12      -0.0129518000
_diffrn_orient_matrix_UB_13      -0.0362565000
_diffrn_orient_matrix_UB_21      0.0240028000
_diffrn_orient_matrix_UB_22      -0.0273005000
_diffrn_orient_matrix_UB_23      -0.0247458000
_diffrn_orient_matrix_UB_31      -0.0179198000
_diffrn_orient_matrix_UB_32      -0.0364155000
_diffrn_orient_matrix_UB_33      0.0140575000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1515
_diffrn_reflns_av_unetI/netI     0.1532
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            78218
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.803
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.431
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.012
_refine_diff_density_max         2.044
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         15623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11506
_reflns_number_total             15623
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt05051a2.cif
_cod_data_source_block           p18061
_cod_depositor_comments
'Adding full bibliography for 7049530--7049539.cif.'
_cod_database_code               7049532
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'U1 C100 H100 O4 B4'
_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.
;
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2S(H2SA,H2SB), C1S(H1SA,H1SB)
2.b Aromatic/amide H refined with riding coordinates:
 C342(H342), C115(H115), C231(H231), C344(H344), C454(H454), C335(H335),
 C233(H233), C333(H333), C113(H113), C443(H443), C225(H225), C445(H445),
 C223(H223), C122(H122), C124(H124), C452(H452)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C235(H23A,H23B,H23C), C348(H34A,H34B,H34C), C119(H11A,
 H11B,H11C), C237(H23D,H23E,H23F), C337(H33A,H33B,H33C), C339(H33D,H33E,H33F),
 C456(H45A,H45B,H45C), C346(H34D,H34E,H34F), C126(H12A,H12B,H12C), C117(H11D,
 H11E,H11F), C458(H45D,H45E,H45F), C448(H44A,H44B,H44C), C447(H44D,H44E,H44F),
 C236(H23G,H23H,H23I), C457(H45G,H45H,H45I), C227(H22A,H22B,H22C), C118(H11G,
 H11H,H11I), C128(H12D,H12E,H12F), C347(H34G,H34H,H34I), C449(H44G,H44H,H44I),
 C127(H12G,H12H,H12I), C228(H22D,H22E,H22F), C338(H33G,H33H,H33I)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.119
_oxdiff_exptl_absorpt_empirical_full_min 0.881
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
U1 U 0.43579(2) 0.33938(2) 0.75899(2) 0.01829(6) Uani 1 1 d .
O2 O 0.3979(3) 0.2461(2) 0.6365(2) 0.0237(9) Uani 1 1 d .
O5 O 0.4715(3) 0.4412(2) 0.9144(2) 0.0248(9) Uani 1 1 d .
O3 O 0.5878(3) 0.4085(2) 0.7836(2) 0.0282(10) Uani 1 1 d .
O4 O 0.3357(3) 0.4223(2) 0.7229(2) 0.0276(9) Uani 1 1 d .
O1 O 0.4287(3) 0.2417(2) 0.8283(2) 0.0235(9) Uani 1 1 d .
C221 C 0.2756(4) 0.0953(4) 0.5638(3) 0.0228(13) Uani 1 1 d .
C229 C 0.3811(4) 0.1840(3) 0.4768(3) 0.0200(13) Uani 1 1 d .
C331 C 0.7497(4) 0.3651(4) 0.7739(4) 0.0258(14) Uani 1 1 d .
C2S C 0.4722(5) 0.5349(3) 0.9290(3) 0.0337(16) Uani 1 1 d .
H2SA H 0.419496 0.543234 0.881025 0.040 Uiso 1 1 calc R
H2SB H 0.538136 0.567846 0.930251 0.040 Uiso 1 1 calc R
C226 C 0.1980(4) 0.1073(4) 0.6005(3) 0.0277(14) Uani 1 1 d .
C340 C 0.7374(4) 0.5407(4) 0.8321(3) 0.0237(13) Uani 1 1 d .
C1S C 0.5473(4) 0.4288(4) 0.9851(3) 0.0285(14) Uani 1 1 d .
H1SA H 0.614553 0.460106 0.987519 0.034 Uiso 1 1 calc R
H1SB H 0.546507 0.364514 0.974854 0.034 Uiso 1 1 calc R
C120 C 0.3031(4) 0.1245(4) 0.8519(3) 0.0257(14) Uani 1 1 d .
C230 C 0.4825(4) 0.2099(3) 0.4795(3) 0.0220(13) Uani 1 1 d .
C441 C 0.2339(4) 0.5393(4) 0.7403(4) 0.0255(14) Uani 1 1 d .
C450 C 0.2116(4) 0.4221(3) 0.5796(4) 0.0229(13) Uani 1 1 d .
C27 C 0.1871(4) 0.1992(4) 0.6445(4) 0.0365(16) Uani 1 1 d .
H27A H 0.230752 0.219298 0.704854 0.055 Uiso 1 1 calc GR
H27B H 0.116997 0.196658 0.643288 0.055 Uiso 1 1 calc GR
H27C H 0.206455 0.241175 0.613638 0.055 Uiso 1 1 calc GR
C332 C 0.7597(4) 0.2988(4) 0.8168(4) 0.0299(15) Uani 1 1 d .
C341 C 0.8320(4) 0.5743(4) 0.8948(4) 0.0258(14) Uani 1 1 d .
C234 C 0.3089(4) 0.1589(3) 0.3946(4) 0.0280(14) Uani 1 1 d .
C455 C 0.1068(4) 0.4026(4) 0.5436(4) 0.0300(15) Uani 1 1 d .
C336 C 0.7967(4) 0.3638(4) 0.7095(4) 0.0311(15) Uani 1 1 d .
C235 C 0.5687(4) 0.2407(4) 0.5640(3) 0.0366(16) Uani 1 1 d .
H23A H 0.567045 0.300191 0.597446 0.055 Uiso 1 1 calc GR
H23B H 0.632783 0.243184 0.551198 0.055 Uiso 1 1 calc GR
H23C H 0.561885 0.198737 0.597992 0.055 Uiso 1 1 calc GR
C116 C 0.5559(5) 0.0894(4) 0.8191(4) 0.0292(15) Uani 1 1 d .
C111 C 0.5060(4) 0.1218(3) 0.8778(4) 0.0274(14) Uani 1 1 d .
C345 C 0.6915(4) 0.6027(4) 0.7960(4) 0.0290(14) Uani 1 1 d .
C342 C 0.8784(4) 0.6645(4) 0.9194(4) 0.0316(15) Uani 1 1 d .
H342 H 0.942392 0.685371 0.962561 0.038 Uiso 1 1 calc R
C121 C 0.2477(5) 0.1790(4) 0.8895(4) 0.0324(15) Uani 1 1 d .
C442 C 0.1955(4) 0.5290(4) 0.8084(4) 0.0323(15) Uani 1 1 d .
C444 C 0.1786(4) 0.6826(4) 0.8417(4) 0.0361(16) Uani 1 1 d .
B2 B 0.3538(5) 0.1785(4) 0.5619(4) 0.0247(16) Uani 1 1 d .
C115 C 0.6379(5) 0.0523(4) 0.8449(4) 0.0322(15) Uani 1 1 d .
H115 H 0.670603 0.030201 0.803809 0.039 Uiso 1 1 calc R
B3 B 0.6873(5) 0.4367(4) 0.7971(4) 0.0248(16) Uani 1 1 d .
C231 C 0.5072(4) 0.2062(4) 0.4037(4) 0.0301(15) Uani 1 1 d .
H231 H 0.576045 0.222284 0.407388 0.036 Uiso 1 1 calc R
C343 C 0.8346(4) 0.7243(4) 0.8833(4) 0.0306(15) Uani 1 1 d .
C451 C 0.2686(4) 0.4081(4) 0.5219(4) 0.0304(15) Uani 1 1 d .
C125 C 0.2574(5) 0.0331(4) 0.8127(4) 0.0344(16) Uani 1 1 d .
C348 C 0.5901(4) 0.5739(4) 0.7260(4) 0.0412(17) Uani 1 1 d .
H34A H 0.588486 0.519608 0.682060 0.062 Uiso 1 1 calc GR
H34B H 0.579662 0.621459 0.698616 0.062 Uiso 1 1 calc GR
H34C H 0.536743 0.561932 0.752144 0.062 Uiso 1 1 calc GR
C344 C 0.7417(4) 0.6915(4) 0.8218(4) 0.0342(16) Uani 1 1 d .
H344 H 0.710360 0.731565 0.795815 0.041 Uiso 1 1 calc R
C454 C 0.0616(4) 0.3691(4) 0.4547(4) 0.0320(15) Uani 1 1 d .
H454 H -0.009716 0.355533 0.432293 0.038 Uiso 1 1 calc R
C335 C 0.8470(4) 0.2975(4) 0.6875(4) 0.0361(16) Uani 1 1 d .
H335 H 0.875317 0.295954 0.641441 0.043 Uiso 1 1 calc R
C453 C 0.1172(5) 0.3547(4) 0.3976(4) 0.0359(16) Uani 1 1 d .
C233 C 0.3360(5) 0.1575(3) 0.3203(3) 0.0324(16) Uani 1 1 d .
H233 H 0.284986 0.140711 0.265838 0.039 Uiso 1 1 calc R
C114 C 0.6734(5) 0.0466(4) 0.9289(4) 0.0363(16) Uani 1 1 d .
C333 C 0.8126(4) 0.2346(4) 0.7951(4) 0.0371(16) Uani 1 1 d .
H333 H 0.818264 0.190662 0.825055 0.044 Uiso 1 1 calc R
C119 C 0.5243(5) 0.0930(4) 0.7259(3) 0.0442(18) Uani 1 1 d .
H11A H 0.456863 0.105060 0.711282 0.066 Uiso 1 1 calc GR
H11B H 0.523720 0.035753 0.686750 0.066 Uiso 1 1 calc GR
H11C H 0.572056 0.140656 0.719326 0.066 Uiso 1 1 calc GR
C237 C 0.1968(4) 0.1341(4) 0.3852(4) 0.0378(16) Uani 1 1 d .
H23D H 0.178699 0.072359 0.386340 0.057 Uiso 1 1 calc GR
H23E H 0.157185 0.140168 0.329893 0.057 Uiso 1 1 calc GR
H23F H 0.182612 0.174083 0.433271 0.057 Uiso 1 1 calc GR
C112 C 0.5418(4) 0.1162(4) 0.9635(4) 0.0298(15) Uani 1 1 d .
C222 C 0.2817(4) 0.0079(4) 0.5281(4) 0.0285(14) Uani 1 1 d .
C337 C 0.7124(4) 0.2964(4) 0.8894(4) 0.0413(17) Uani 1 1 d .
H33A H 0.727369 0.356683 0.929229 0.062 Uiso 1 1 calc GR
H33B H 0.740284 0.256673 0.921406 0.062 Uiso 1 1 calc GR
H33C H 0.639428 0.274389 0.864176 0.062 Uiso 1 1 calc GR
C113 C 0.6244(5) 0.0794(4) 0.9861(4) 0.0375(17) Uani 1 1 d .
H113 H 0.648099 0.076944 1.044171 0.045 Uiso 1 1 calc R
C224 C 0.1342(5) -0.0510(4) 0.5633(4) 0.0348(16) Uani 1 1 d .
C232 C 0.4359(5) 0.1802(4) 0.3233(4) 0.0337(16) Uani 1 1 d .
C443 C 0.1676(4) 0.5996(4) 0.8570(4) 0.0396(17) Uani 1 1 d .
H443 H 0.140439 0.591156 0.901756 0.048 Uiso 1 1 calc R
C446 C 0.2445(4) 0.6229(4) 0.7250(4) 0.0349(16) Uani 1 1 d .
C339 C 0.7892(4) 0.4324(4) 0.6587(4) 0.0433(18) Uani 1 1 d .
H33D H 0.718596 0.434567 0.636108 0.065 Uiso 1 1 calc GR
H33E H 0.816458 0.415398 0.610247 0.065 Uiso 1 1 calc GR
H33F H 0.827845 0.491304 0.697257 0.065 Uiso 1 1 calc GR
B1 B 0.4132(5) 0.1650(4) 0.8518(4) 0.0246(16) Uani 1 1 d .
C334 C 0.8570(4) 0.2338(4) 0.7306(4) 0.0358(16) Uani 1 1 d .
C456 C 0.3837(4) 0.4316(4) 0.5518(4) 0.0376(16) Uani 1 1 d .
H45A H 0.408304 0.487142 0.599646 0.056 Uiso 1 1 calc GR
H45B H 0.407649 0.439329 0.503229 0.056 Uiso 1 1 calc GR
H45C H 0.408784 0.383340 0.571638 0.056 Uiso 1 1 calc GR
C225 C 0.1286(4) 0.0350(4) 0.5987(4) 0.0372(16) Uani 1 1 d .
H225 H 0.075615 0.045003 0.622564 0.045 Uiso 1 1 calc R
B4 B 0.2645(5) 0.4595(4) 0.6834(5) 0.0273(17) Uani 1 1 d .
C346 C 0.8894(4) 0.5159(4) 0.9382(4) 0.0471(19) Uani 1 1 d .
H34D H 0.844040 0.476726 0.956547 0.071 Uiso 1 1 calc GR
H34E H 0.944734 0.553345 0.989091 0.071 Uiso 1 1 calc GR
H34F H 0.916523 0.479511 0.897139 0.071 Uiso 1 1 calc GR
C126 C 0.2908(5) 0.2775(4) 0.9380(4) 0.0504(19) Uani 1 1 d .
H12A H 0.360079 0.285755 0.974435 0.076 Uiso 1 1 calc GR
H12B H 0.249872 0.298459 0.974629 0.076 Uiso 1 1 calc GR
H12C H 0.290086 0.311718 0.896010 0.076 Uiso 1 1 calc GR
C117 C 0.4958(4) 0.1538(4) 1.0321(4) 0.0402(17) Uani 1 1 d .
H11D H 0.520356 0.218780 1.053583 0.060 Uiso 1 1 calc GR
H11E H 0.514599 0.128037 1.080340 0.060 Uiso 1 1 calc GR
H11F H 0.422397 0.139197 1.007197 0.060 Uiso 1 1 calc GR
C458 C 0.0373(4) 0.4171(4) 0.5998(4) 0.0496(19) Uani 1 1 d .
H45D H 0.051568 0.385291 0.643728 0.074 Uiso 1 1 calc GR
H45E H -0.032873 0.394433 0.563103 0.074 Uiso 1 1 calc GR
H45F H 0.048643 0.481034 0.628624 0.074 Uiso 1 1 calc GR
C445 C 0.2174(4) 0.6914(4) 0.7762(4) 0.0373(17) Uani 1 1 d .
H445 H 0.226145 0.747832 0.765300 0.045 Uiso 1 1 calc R
C448 C 0.1461(5) 0.7569(4) 0.8948(4) 0.055(2) Uani 1 1 d .
H44A H 0.081427 0.733561 0.901811 0.082 Uiso 1 1 calc GR
H44B H 0.138931 0.803202 0.865113 0.082 Uiso 1 1 calc GR
H44C H 0.196718 0.782543 0.952015 0.082 Uiso 1 1 calc GR
C223 C 0.2121(5) -0.0628(4) 0.5295(4) 0.0370(16) Uani 1 1 d .
H223 H 0.218340 -0.121817 0.506132 0.044 Uiso 1 1 calc R
C122 C 0.1504(5) 0.1435(5) 0.8870(4) 0.0409(17) Uani 1 1 d .
H122 H 0.114032 0.182315 0.912150 0.049 Uiso 1 1 calc R
C124 C 0.1599(5) 0.0015(4) 0.8125(4) 0.0457(19) Uani 1 1 d .
H124 H 0.129858 -0.060080 0.785336 0.055 Uiso 1 1 calc R
C447 C 0.1786(5) 0.4403(4) 0.8286(4) 0.052(2) Uani 1 1 d .
H44D H 0.166394 0.391451 0.775737 0.078 Uiso 1 1 calc GR
H44E H 0.120226 0.434180 0.849947 0.078 Uiso 1 1 calc GR
H44F H 0.238339 0.438132 0.873190 0.078 Uiso 1 1 calc GR
C236 C 0.4653(5) 0.1768(4) 0.2417(4) 0.0423(17) Uani 1 1 d .
H23G H 0.494683 0.237404 0.242903 0.063 Uiso 1 1 calc GR
H23H H 0.405589 0.151080 0.190721 0.063 Uiso 1 1 calc GR
H23I H 0.514823 0.139920 0.238665 0.063 Uiso 1 1 calc GR
C457 C 0.0671(5) 0.3172(4) 0.3010(4) 0.057(2) Uani 1 1 d .
H45G H 0.057717 0.252129 0.284253 0.086 Uiso 1 1 calc GR
H45H H 0.109413 0.342302 0.270344 0.086 Uiso 1 1 calc GR
H45I H 0.001491 0.332722 0.285547 0.086 Uiso 1 1 calc GR
C452 C 0.2208(4) 0.3755(4) 0.4335(4) 0.0335(16) Uani 1 1 d .
H452 H 0.260850 0.366965 0.395648 0.040 Uiso 1 1 calc R
C227 C 0.3636(4) -0.0138(4) 0.4886(4) 0.0410(17) Uani 1 1 d .
H22A H 0.343248 -0.014099 0.427618 0.061 Uiso 1 1 calc GR
H22B H 0.374350 -0.072625 0.492183 0.061 Uiso 1 1 calc GR
H22C H 0.426073 0.031369 0.520569 0.061 Uiso 1 1 calc GR
C123 C 0.1047(5) 0.0544(5) 0.8495(4) 0.048(2) Uani 1 1 d .
C118 C 0.7613(5) 0.0045(4) 0.9540(4) 0.056(2) Uani 1 1 d .
H11G H 0.777474 -0.024232 0.901815 0.084 Uiso 1 1 calc GR
H11H H 0.743774 -0.040301 0.982632 0.084 Uiso 1 1 calc GR
H11I H 0.819708 0.050542 0.993980 0.084 Uiso 1 1 calc GR
C128 C 0.3101(5) -0.0322(4) 0.7693(4) 0.053(2) Uani 1 1 d .
H12D H 0.329857 -0.011706 0.723712 0.079 Uiso 1 1 calc GR
H12E H 0.264408 -0.091232 0.743603 0.079 Uiso 1 1 calc GR
H12F H 0.370156 -0.035807 0.812659 0.079 Uiso 1 1 calc GR
C347 C 0.8891(5) 0.8205(4) 0.9060(4) 0.0494(19) Uani 1 1 d .
H34G H 0.857120 0.858820 0.940877 0.074 Uiso 1 1 calc GR
H34H H 0.885951 0.837142 0.852486 0.074 Uiso 1 1 calc GR
H34I H 0.959547 0.827872 0.939318 0.074 Uiso 1 1 calc GR
C449 C 0.2815(5) 0.6388(4) 0.6510(4) 0.055(2) Uani 1 1 d .
H44G H 0.346325 0.621991 0.655928 0.082 Uiso 1 1 calc GR
H44H H 0.289705 0.702067 0.653807 0.082 Uiso 1 1 calc GR
H44I H 0.232486 0.602634 0.595442 0.082 Uiso 1 1 calc GR
C127 C 0.0004(5) 0.0163(5) 0.8507(4) 0.068(2) Uani 1 1 d .
H12G H 0.005795 -0.009981 0.898869 0.102 Uiso 1 1 calc GR
H12H H -0.035806 -0.029723 0.795669 0.102 Uiso 1 1 calc GR
H12I H -0.036176 0.064045 0.858326 0.102 Uiso 1 1 calc GR
C228 C 0.0587(5) -0.1304(4) 0.5619(4) 0.059(2) Uani 1 1 d .
H22D H 0.050412 -0.122279 0.619732 0.089 Uiso 1 1 calc GR
H22E H 0.082852 -0.184867 0.545624 0.089 Uiso 1 1 calc GR
H22F H -0.006160 -0.135342 0.519507 0.089 Uiso 1 1 calc GR
C338 C 0.9153(5) 0.1643(4) 0.7069(4) 0.058(2) Uani 1 1 d .
H33G H 0.924686 0.162964 0.650302 0.086 Uiso 1 1 calc GR
H33H H 0.878015 0.105603 0.703707 0.086 Uiso 1 1 calc GR
H33I H 0.981149 0.179138 0.751150 0.086 Uiso 1 1 calc GR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 18 -18 0.0447
1 -18 18 0.0447
15 5 5 0.0727
-15 -5 -5 0.0727
-17 -1 17 0.0059
17 1 -17 0.0059
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
O2 U1 O5 173.85(12) . .
O2 U1 O3 105.14(13) . .
O2 U1 O4 97.28(13) . .
O2 U1 O1 95.08(13) . .
O3 U1 O5 79.75(12) . .
O4 U1 O5 84.39(12) . .
O4 U1 O3 109.33(13) . .
O4 U1 O1 131.96(13) . .
O1 U1 O5 79.50(12) . .
O1 U1 O3 111.75(13) . .
B2 O2 U1 166.5(4) . .
C2S O5 U1 120.1(3) . .
C2S O5 C1S 109.8(4) . .
C1S O5 U1 119.3(3) . .
B3 O3 U1 169.2(4) . .
B4 O4 U1 167.1(4) . .
B1 O1 U1 165.5(4) . .
C226 C221 B2 121.4(5) . .
C222 C221 C226 117.5(5) . .
C222 C221 B2 121.1(5) . .
C230 C229 B2 120.7(5) . .
C234 C229 C230 116.3(5) . .
C234 C229 B2 122.8(5) . .
C332 C331 B3 121.2(5) . .
C336 C331 C332 117.0(5) . .
C336 C331 B3 121.7(5) . .
O5 C2S H2SA 109.8 . .
O5 C2S H2SB 109.8 . .
O5 C2S C1S 109.5(4) . 2_667
H2SA C2S H2SB 108.2 . .
C1S C2S H2SA 109.8 2_667 .
C1S C2S H2SB 109.8 2_667 .
C221 C226 C27 121.9(5) . .
C225 C226 C221 121.0(5) . .
C225 C226 C27 117.1(5) . .
C341 C340 C345 116.9(5) . .
C341 C340 B3 121.7(5) . .
C345 C340 B3 121.2(5) . .
O5 C1S C2S 110.5(4) . 2_667
O5 C1S H1SA 109.5 . .
O5 C1S H1SB 109.5 . .
C2S C1S H1SA 109.5 2_667 .
C2S C1S H1SB 109.5 2_667 .
H1SA C1S H1SB 108.1 . .
C121 C120 C125 117.7(5) . .
C121 C120 B1 120.9(5) . .
C125 C120 B1 121.4(6) . .
C229 C230 C235 122.3(5) . .
C231 C230 C229 120.6(5) . .
C231 C230 C235 117.1(5) . .
C442 C441 B4 121.1(5) . .
C446 C441 C442 117.8(5) . .
C446 C441 B4 121.1(5) . .
C455 C450 C451 117.3(5) . .
C455 C450 B4 121.2(5) . .
C451 C450 B4 121.5(5) . .
C226 C27 H27A 109.5 . .
C226 C27 H27B 109.5 . .
C226 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C331 C332 C337 120.5(5) . .
C333 C332 C331 121.3(5) . .
C333 C332 C337 118.2(5) . .
C340 C341 C346 122.5(5) . .
C342 C341 C340 120.9(5) . .
C342 C341 C346 116.6(5) . .
C229 C234 C237 120.5(5) . .
C233 C234 C229 121.5(6) . .
C233 C234 C237 118.0(5) . .
C450 C455 C458 122.0(5) . .
C454 C455 C450 121.1(5) . .
C454 C455 C458 116.9(5) . .
C331 C336 C339 120.9(5) . .
C335 C336 C331 120.5(5) . .
C335 C336 C339 118.6(5) . .
C230 C235 H23A 109.5 . .
C230 C235 H23B 109.5 . .
C230 C235 H23C 109.5 . .
H23A C235 H23B 109.5 . .
H23A C235 H23C 109.5 . .
H23B C235 H23C 109.5 . .
C111 C116 C119 122.2(5) . .
C115 C116 C111 120.3(5) . .
C115 C116 C119 117.5(5) . .
C116 C111 C112 118.0(5) . .
C116 C111 B1 122.1(5) . .
C112 C111 B1 119.9(5) . .
C340 C345 C348 121.8(5) . .
C344 C345 C340 119.8(5) . .
C344 C345 C348 118.4(5) . .
C341 C342 H342 119.0 . .
C343 C342 C341 122.1(6) . .
C343 C342 H342 119.0 . .
C120 C121 C126 122.6(5) . .
C122 C121 C120 120.4(6) . .
C122 C121 C126 116.9(6) . .
C441 C442 C447 121.9(5) . .
C443 C442 C441 120.2(5) . .
C443 C442 C447 117.8(5) . .
C443 C444 C448 120.0(6) . .
C445 C444 C443 117.1(6) . .
C445 C444 C448 122.9(6) . .
O2 B2 C221 118.3(5) . .
O2 B2 C229 119.5(5) . .
C229 B2 C221 122.3(5) . .
C116 C115 H115 119.0 . .
C114 C115 C116 122.1(6) . .
C114 C115 H115 119.0 . .
O3 B3 C331 118.6(5) . .
O3 B3 C340 119.6(5) . .
C331 B3 C340 121.7(5) . .
C230 C231 H231 118.8 . .
C232 C231 C230 122.5(5) . .
C232 C231 H231 118.8 . .
C342 C343 C347 121.5(6) . .
C344 C343 C342 117.1(5) . .
C344 C343 C347 121.3(5) . .
C450 C451 C456 123.0(5) . .
C452 C451 C450 120.0(5) . .
C452 C451 C456 117.0(5) . .
C120 C125 C128 122.4(6) . .
C124 C125 C120 119.1(6) . .
C124 C125 C128 118.5(6) . .
C345 C348 H34A 109.5 . .
C345 C348 H34B 109.5 . .
C345 C348 H34C 109.5 . .
H34A C348 H34B 109.5 . .
H34A C348 H34C 109.5 . .
H34B C348 H34C 109.5 . .
C345 C344 H344 118.5 . .
C343 C344 C345 123.1(5) . .
C343 C344 H344 118.5 . .
C455 C454 H454 119.1 . .
C453 C454 C455 121.9(6) . .
C453 C454 H454 119.1 . .
C336 C335 H335 119.1 . .
C334 C335 C336 121.8(6) . .
C334 C335 H335 119.1 . .
C454 C453 C457 121.4(6) . .
C454 C453 C452 116.8(6) . .
C452 C453 C457 121.8(6) . .
C234 C233 H233 119.2 . .
C234 C233 C232 121.7(6) . .
C232 C233 H233 119.2 . .
C115 C114 C118 120.5(6) . .
C113 C114 C115 117.0(6) . .
C113 C114 C118 122.4(6) . .
C332 C333 H333 119.6 . .
C334 C333 C332 120.7(6) . .
C334 C333 H333 119.6 . .
C116 C119 H11A 109.5 . .
C116 C119 H11B 109.5 . .
C116 C119 H11C 109.5 . .
H11A C119 H11B 109.5 . .
H11A C119 H11C 109.5 . .
H11B C119 H11C 109.5 . .
C234 C237 H23D 109.5 . .
C234 C237 H23E 109.5 . .
C234 C237 H23F 109.5 . .
H23D C237 H23E 109.5 . .
H23D C237 H23F 109.5 . .
H23E C237 H23F 109.5 . .
C111 C112 C117 121.4(5) . .
C113 C112 C111 119.4(5) . .
C113 C112 C117 119.1(5) . .
C221 C222 C227 122.6(5) . .
C223 C222 C221 119.8(5) . .
C223 C222 C227 117.6(5) . .
C332 C337 H33A 109.5 . .
C332 C337 H33B 109.5 . .
C332 C337 H33C 109.5 . .
H33A C337 H33B 109.5 . .
H33A C337 H33C 109.5 . .
H33B C337 H33C 109.5 . .
C114 C113 C112 123.2(6) . .
C114 C113 H113 118.4 . .
C112 C113 H113 118.4 . .
C225 C224 C223 117.5(5) . .
C225 C224 C228 121.7(6) . .
C223 C224 C228 120.8(6) . .
C231 C232 C233 117.3(5) . .
C231 C232 C236 121.2(6) . .
C233 C232 C236 121.5(6) . .
C442 C443 C444 121.6(6) . .
C442 C443 H443 119.2 . .
C444 C443 H443 119.2 . .
C441 C446 C449 121.3(5) . .
C445 C446 C441 119.6(6) . .
C445 C446 C449 119.1(5) . .
C336 C339 H33D 109.5 . .
C336 C339 H33E 109.5 . .
C336 C339 H33F 109.5 . .
H33D C339 H33E 109.5 . .
H33D C339 H33F 109.5 . .
H33E C339 H33F 109.5 . .
O1 B1 C120 118.3(5) . .
O1 B1 C111 118.0(5) . .
C111 B1 C120 123.7(5) . .
C335 C334 C333 118.6(6) . .
C335 C334 C338 120.3(6) . .
C333 C334 C338 121.1(6) . .
C451 C456 H45A 109.5 . .
C451 C456 H45B 109.5 . .
C451 C456 H45C 109.5 . .
H45A C456 H45B 109.5 . .
H45A C456 H45C 109.5 . .
H45B C456 H45C 109.5 . .
C226 C225 H225 119.2 . .
C224 C225 C226 121.6(6) . .
C224 C225 H225 119.2 . .
O4 B4 C441 118.8(6) . .
O4 B4 C450 120.1(5) . .
C441 B4 C450 121.1(5) . .
C341 C346 H34D 109.5 . .
C341 C346 H34E 109.5 . .
C341 C346 H34F 109.5 . .
H34D C346 H34E 109.5 . .
H34D C346 H34F 109.5 . .
H34E C346 H34F 109.5 . .
C121 C126 H12A 109.5 . .
C121 C126 H12B 109.5 . .
C121 C126 H12C 109.5 . .
H12A C126 H12B 109.5 . .
H12A C126 H12C 109.5 . .
H12B C126 H12C 109.5 . .
C112 C117 H11D 109.5 . .
C112 C117 H11E 109.5 . .
C112 C117 H11F 109.5 . .
H11D C117 H11E 109.5 . .
H11D C117 H11F 109.5 . .
H11E C117 H11F 109.5 . .
C455 C458 H45D 109.5 . .
C455 C458 H45E 109.5 . .
C455 C458 H45F 109.5 . .
H45D C458 H45E 109.5 . .
H45D C458 H45F 109.5 . .
H45E C458 H45F 109.5 . .
C444 C445 C446 123.6(6) . .
C444 C445 H445 118.2 . .
C446 C445 H445 118.2 . .
C444 C448 H44A 109.5 . .
C444 C448 H44B 109.5 . .
C444 C448 H44C 109.5 . .
H44A C448 H44B 109.5 . .
H44A C448 H44C 109.5 . .
H44B C448 H44C 109.5 . .
C222 C223 H223 118.7 . .
C224 C223 C222 122.6(6) . .
C224 C223 H223 118.7 . .
C121 C122 H122 118.6 . .
C123 C122 C121 122.8(7) . .
C123 C122 H122 118.6 . .
C125 C124 H124 118.2 . .
C123 C124 C125 123.7(6) . .
C123 C124 H124 118.2 . .
C442 C447 H44D 109.5 . .
C442 C447 H44E 109.5 . .
C442 C447 H44F 109.5 . .
H44D C447 H44E 109.5 . .
H44D C447 H44F 109.5 . .
H44E C447 H44F 109.5 . .
C232 C236 H23G 109.5 . .
C232 C236 H23H 109.5 . .
C232 C236 H23I 109.5 . .
H23G C236 H23H 109.5 . .
H23G C236 H23I 109.5 . .
H23H C236 H23I 109.5 . .
C453 C457 H45G 109.5 . .
C453 C457 H45H 109.5 . .
C453 C457 H45I 109.5 . .
H45G C457 H45H 109.5 . .
H45G C457 H45I 109.5 . .
H45H C457 H45I 109.5 . .
C451 C452 C453 122.9(6) . .
C451 C452 H452 118.5 . .
C453 C452 H452 118.5 . .
C222 C227 H22A 109.5 . .
C222 C227 H22B 109.5 . .
C222 C227 H22C 109.5 . .
H22A C227 H22B 109.5 . .
H22A C227 H22C 109.5 . .
H22B C227 H22C 109.5 . .
C122 C123 C127 122.0(7) . .
C124 C123 C122 116.3(6) . .
C124 C123 C127 121.7(7) . .
C114 C118 H11G 109.5 . .
C114 C118 H11H 109.5 . .
C114 C118 H11I 109.5 . .
H11G C118 H11H 109.5 . .
H11G C118 H11I 109.5 . .
H11H C118 H11I 109.5 . .
C125 C128 H12D 109.5 . .
C125 C128 H12E 109.5 . .
C125 C128 H12F 109.5 . .
H12D C128 H12E 109.5 . .
H12D C128 H12F 109.5 . .
H12E C128 H12F 109.5 . .
C343 C347 H34G 109.5 . .
C343 C347 H34H 109.5 . .
C343 C347 H34I 109.5 . .
H34G C347 H34H 109.5 . .
H34G C347 H34I 109.5 . .
H34H C347 H34I 109.5 . .
C446 C449 H44G 109.5 . .
C446 C449 H44H 109.5 . .
C446 C449 H44I 109.5 . .
H44G C449 H44H 109.5 . .
H44G C449 H44I 109.5 . .
H44H C449 H44I 109.5 . .
C123 C127 H12G 109.5 . .
C123 C127 H12H 109.5 . .
C123 C127 H12I 109.5 . .
H12G C127 H12H 109.5 . .
H12G C127 H12I 109.5 . .
H12H C127 H12I 109.5 . .
C224 C228 H22D 109.5 . .
C224 C228 H22E 109.5 . .
C224 C228 H22F 109.5 . .
H22D C228 H22E 109.5 . .
H22D C228 H22F 109.5 . .
H22E C228 H22F 109.5 . .
C334 C338 H33G 109.5 . .
C334 C338 H33H 109.5 . .
C334 C338 H33I 109.5 . .
H33G C338 H33H 109.5 . .
H33G C338 H33I 109.5 . .
H33H C338 H33I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 2.095(3) .
U1 O5 2.577(3) .
U1 O3 2.146(4) .
U1 O4 2.140(4) .
U1 O1 2.145(3) .
O2 B2 1.357(7) .
O5 C2S 1.445(6) .
O5 C1S 1.445(6) .
O3 B3 1.352(7) .
O4 B4 1.346(7) .
O1 B1 1.368(6) .
C221 C226 1.402(7) .
C221 B2 1.599(8) .
C221 C222 1.396(7) .
C229 C230 1.415(7) .
C229 C234 1.402(7) .
C229 B2 1.581(8) .
C331 C332 1.408(7) .
C331 C336 1.397(7) .
C331 B3 1.575(8) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C2S C1S 1.521(7) 2_667
C226 C27 1.517(7) .
C226 C225 1.382(7) .
C340 C341 1.399(7) .
C340 C345 1.421(7) .
C340 B3 1.593(8) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C120 C121 1.395(8) .
C120 C125 1.412(7) .
C120 B1 1.592(8) .
C230 C235 1.520(7) .
C230 C231 1.384(7) .
C441 C442 1.411(7) .
C441 C446 1.400(7) .
C441 B4 1.576(8) .
C450 C455 1.401(7) .
C450 C451 1.404(7) .
C450 B4 1.613(8) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C332 C333 1.384(7) .
C332 C337 1.531(7) .
C341 C342 1.392(7) .
C341 C346 1.510(7) .
C234 C233 1.383(7) .
C234 C237 1.531(7) .
C455 C454 1.383(7) .
C455 C458 1.529(7) .
C336 C335 1.385(8) .
C336 C339 1.527(7) .
C235 H23A 0.9800 .
C235 H23B 0.9800 .
C235 H23C 0.9800 .
C116 C111 1.394(7) .
C116 C115 1.393(7) .
C116 C119 1.518(7) .
C111 C112 1.414(7) .
C111 B1 1.578(8) .
C345 C348 1.518(7) .
C345 C344 1.386(7) .
C342 H342 0.9500 .
C342 C343 1.378(7) .
C121 C126 1.523(8) .
C121 C122 1.391(7) .
C442 C443 1.388(8) .
C442 C447 1.520(7) .
C444 C443 1.391(8) .
C444 C445 1.367(8) .
C444 C448 1.502(8) .
C115 H115 0.9500 .
C115 C114 1.387(7) .
C231 H231 0.9500 .
C231 C232 1.375(7) .
C343 C344 1.374(7) .
C343 C347 1.510(7) .
C451 C456 1.530(7) .
C451 C452 1.382(7) .
C125 C124 1.393(8) .
C125 C128 1.516(8) .
C348 H34A 0.9800 .
C348 H34B 0.9800 .
C348 H34C 0.9800 .
C344 H344 0.9500 .
C454 H454 0.9500 .
C454 C453 1.382(8) .
C335 H335 0.9500 .
C335 C334 1.374(7) .
C453 C457 1.506(7) .
C453 C452 1.385(7) .
C233 H233 0.9500 .
C233 C232 1.387(7) .
C114 C113 1.368(8) .
C114 C118 1.508(8) .
C333 H333 0.9500 .
C333 C334 1.376(7) .
C119 H11A 0.9800 .
C119 H11B 0.9800 .
C119 H11C 0.9800 .
C237 H23D 0.9800 .
C237 H23E 0.9800 .
C237 H23F 0.9800 .
C112 C113 1.387(7) .
C112 C117 1.503(7) .
C222 C223 1.385(7) .
C222 C227 1.513(7) .
C337 H33A 0.9800 .
C337 H33B 0.9800 .
C337 H33C 0.9800 .
C113 H113 0.9500 .
C224 C225 1.372(8) .
C224 C223 1.377(8) .
C224 C228 1.515(7) .
C232 C236 1.513(7) .
C443 H443 0.9500 .
C446 C445 1.380(8) .
C446 C449 1.516(7) .
C339 H33D 0.9800 .
C339 H33E 0.9800 .
C339 H33F 0.9800 .
C334 C338 1.510(8) .
C456 H45A 0.9800 .
C456 H45B 0.9800 .
C456 H45C 0.9800 .
C225 H225 0.9500 .
C346 H34D 0.9800 .
C346 H34E 0.9800 .
C346 H34F 0.9800 .
C126 H12A 0.9800 .
C126 H12B 0.9800 .
C126 H12C 0.9800 .
C117 H11D 0.9800 .
C117 H11E 0.9800 .
C117 H11F 0.9800 .
C458 H45D 0.9800 .
C458 H45E 0.9800 .
C458 H45F 0.9800 .
C445 H445 0.9500 .
C448 H44A 0.9800 .
C448 H44B 0.9800 .
C448 H44C 0.9800 .
C223 H223 0.9500 .
C122 H122 0.9500 .
C122 C123 1.377(8) .
C124 H124 0.9500 .
C124 C123 1.375(9) .
C447 H44D 0.9800 .
C447 H44E 0.9800 .
C447 H44F 0.9800 .
C236 H23G 0.9800 .
C236 H23H 0.9800 .
C236 H23I 0.9800 .
C457 H45G 0.9800 .
C457 H45H 0.9800 .
C457 H45I 0.9800 .
C452 H452 0.9500 .
C227 H22A 0.9800 .
C227 H22B 0.9800 .
C227 H22C 0.9800 .
C123 C127 1.513(8) .
C118 H11G 0.9800 .
C118 H11H 0.9800 .
C118 H11I 0.9800 .
C128 H12D 0.9800 .
C128 H12E 0.9800 .
C128 H12F 0.9800 .
C347 H34G 0.9800 .
C347 H34H 0.9800 .
C347 H34I 0.9800 .
C449 H44G 0.9800 .
C449 H44H 0.9800 .
C449 H44I 0.9800 .
C127 H12G 0.9800 .
C127 H12H 0.9800 .
C127 H12I 0.9800 .
C228 H22D 0.9800 .
C228 H22E 0.9800 .
C228 H22F 0.9800 .
C338 H33G 0.9800 .
C338 H33H 0.9800 .
C338 H33I 0.9800 .
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9953 18.0046 -18.0141 0.4639 -0.0697 -0.8910
0.9953 -18.0046 18.0141 -0.4639 0.0697 0.8910
14.9985 5.0084 5.0046 -0.9085 0.0994 -0.3808
-14.9985 -5.0084 -5.0046 0.9085 -0.0994 0.3808
-17.0023 -1.0174 17.0072 0.1472 -0.8012 0.5808
17.0023 1.0174 -17.0072 -0.1472 0.8012 -0.5808
