#------------------------------------------------------------------------------
#$Date: 2019-09-06 02:59:46 +0300 (Fri, 06 Sep 2019) $
#$Revision: 218023 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/41/7124120.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_7124120
loop_
_publ_author_name
'Burnett, David L.'
'Oozeerally, Ryan'
'Pertiwi, Ralentri'
'Chamberlain, Thomas W.'
'Cherkasov, Nikolay'
'Clarkson, Guy J.'
'Krisnandi, Yuni K.'
'Degirmenci, Volkan'
'Walton, Richard I.'
_publ_section_title
;
 A hydrothermally stable ytterbium metal--organic framework as a
 bifunctional solid-acid catalyst for glucose conversion
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05364F
_journal_year                    2019
_chemical_formula_moiety         'C14 H17 N2 O9 S Yb'
_chemical_formula_sum            'C14 H17 N2 O9 S Yb'
_chemical_formula_weight         562.39
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-02-21
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2019-01-21 deposited with the CCDC.    2019-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.35690(19)
_cell_length_b                   14.18712(18)
_cell_length_c                   16.9515(2)
_cell_measurement_reflns_used    19226
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.3310
_cell_measurement_theta_min      3.7220
_cell_volume                     3693.23(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (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      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  58.00   1.00   60.00    --  -18.31  77.00 120.00  109
  2  ω   -107.00 -57.00   1.00   60.00    --  -18.31-178.00 150.00   50
  3  ω    -20.00  60.00   1.00   60.00    --   19.24 -99.00  30.00   80
  4  ω    -61.00  60.00   1.00   60.00    --   19.24 -19.00-180.00  121
  5  ω     -9.00  33.00   1.00   60.00    --   19.24  57.00 -30.00   42
  6  ω    -13.00  95.00   1.00   60.00    --   19.24  77.00-180.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0388573000
_diffrn_orient_matrix_UB_12      -0.0191559000
_diffrn_orient_matrix_UB_13      0.0159618000
_diffrn_orient_matrix_UB_21      -0.0240501000
_diffrn_orient_matrix_UB_22      0.0381741000
_diffrn_orient_matrix_UB_23      -0.0159801000
_diffrn_orient_matrix_UB_31      -0.0066893000
_diffrn_orient_matrix_UB_32      -0.0259938000
_diffrn_orient_matrix_UB_33      -0.0352236000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54685
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.775
_diffrn_reflns_theta_min         3.098
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.228
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.301
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         6447
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0190P)²+7.8062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0618
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5316
_reflns_number_total             6447
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc05364f2.cif
_cod_data_source_block           ymt1
_cod_original_cell_volume        3693.22(8)
_cod_database_code               7124120
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C14 H17 N2 O9 S Yb'
_chemical_oxdiff_usercomment     ymt27
_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 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_olex2_refinement_description
;
The methyl groups of one of the DMF molecules (C1B-C5B) is undergoing large thermal motion and 
had large thermal parameters so this DMF was refined with a SIMU restraint.
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O1B \\sim C2B \\sim N3B \\sim C3B \\sim C4B: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C2B(H2B), C4(H4), C5(H5), C7(H7)
3.b Idealised Me refined as rotating group:
 C3A(H3AA,H3AB,H3AC), C3B(H3BA,H3BB,H3BC), C4A(H4AA,H4AB,H4AC), C4B(H4BA,H4BB,
 H4BC)
;
_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 1.551
_oxdiff_exptl_absorpt_empirical_full_min 0.709
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
_atom_site_refinement_flags_adp
Yb1 Yb 0.47180(2) 0.51498(2) 0.60902(2) 0.01665(4) Uani 1 1 d . .
S9 S 0.40625(7) 0.73808(7) 0.61725(5) 0.0435(3) Uani 1 1 d . .
O1 O 0.46286(13) 0.59456(14) 0.49205(12) 0.0214(4) Uani 1 1 d . .
O1A O 0.38470(16) 0.4467(2) 0.70229(14) 0.0375(6) Uani 1 1 d . .
O1B O 0.53124(18) 0.5534(2) 0.72964(15) 0.0402(6) Uani 1 1 d . U
O2 O 0.46088(16) 0.63162(17) 0.36756(14) 0.0323(5) Uani 1 1 d . .
O9A O 0.3845(2) 0.6402(2) 0.63593(15) 0.0540(9) Uani 1 1 d . .
O9B O 0.3694(3) 0.8010(2) 0.67480(17) 0.0674(11) Uani 1 1 d . .
O9C O 0.4982(2) 0.7498(3) 0.6022(2) 0.0741(12) Uani 1 1 d . .
O10 O 0.11223(14) 0.93436(16) 0.41527(12) 0.0248(4) Uani 1 1 d . .
O11 O 0.14011(14) 0.94333(17) 0.54470(12) 0.0285(5) Uani 1 1 d . .
N3A N 0.3314(2) 0.4259(2) 0.82322(18) 0.0413(7) Uani 1 1 d . .
N3B N 0.6012(3) 0.6233(3) 0.8290(2) 0.0578(8) Uani 1 1 d . U
C2 C 0.43787(19) 0.6484(2) 0.43721(18) 0.0216(5) Uani 1 1 d . .
C2A C 0.3956(3) 0.4268(3) 0.7727(2) 0.0384(8) Uani 1 1 d . .
H2A H 0.4513 0.4121 0.7902 0.046 Uiso 1 1 calc R .
C2B C 0.5622(3) 0.6216(3) 0.7613(3) 0.0484(7) Uani 1 1 d . U
H2B H 0.5577 0.6786 0.7345 0.058 Uiso 1 1 calc R .
C3 C 0.3749(2) 0.7278(2) 0.45187(18) 0.0239(6) Uani 1 1 d . .
C3A C 0.2444(3) 0.4491(4) 0.7945(3) 0.0619(13) Uani 1 1 d . .
H3AA H 0.2478 0.5022 0.7595 0.093 Uiso 1 1 calc GR .
H3AB H 0.2074 0.4643 0.8383 0.093 Uiso 1 1 calc GR .
H3AC H 0.2208 0.3960 0.7666 0.093 Uiso 1 1 calc GR .
C3B C 0.6181(5) 0.5377(4) 0.8721(3) 0.0778(14) Uani 1 1 d . U
H3BA H 0.5807 0.5349 0.9175 0.117 Uiso 1 1 calc GR .
H3BB H 0.6778 0.5367 0.8889 0.117 Uiso 1 1 calc GR .
H3BC H 0.6069 0.4844 0.8387 0.117 Uiso 1 1 calc GR .
C4 C 0.3321(2) 0.7621(3) 0.38549(19) 0.0366(8) Uani 1 1 d . .
H4 H 0.3505 0.7430 0.3357 0.044 Uiso 1 1 calc R .
C4A C 0.3456(4) 0.4101(4) 0.9068(3) 0.0673(15) Uani 1 1 d . .
H4AA H 0.4030 0.3851 0.9148 0.101 Uiso 1 1 calc GR .
H4AB H 0.3032 0.3661 0.9261 0.101 Uiso 1 1 calc GR .
H4AC H 0.3399 0.4687 0.9346 0.101 Uiso 1 1 calc GR .
C4B C 0.6364(5) 0.7086(4) 0.8644(4) 0.0879(15) Uani 1 1 d . U
H4BA H 0.6979 0.7118 0.8545 0.132 Uiso 1 1 calc GR .
H4BB H 0.6262 0.7076 0.9202 0.132 Uiso 1 1 calc GR .
H4BC H 0.6083 0.7626 0.8417 0.132 Uiso 1 1 calc GR .
C5 C 0.2625(2) 0.8242(3) 0.39197(19) 0.0380(9) Uani 1 1 d . .
H5 H 0.2335 0.8446 0.3469 0.046 Uiso 1 1 calc R .
C6 C 0.23638(19) 0.8557(2) 0.46552(18) 0.0238(6) Uani 1 1 d . .
C7 C 0.28277(19) 0.8281(2) 0.53185(17) 0.0224(6) Uani 1 1 d . .
H7 H 0.2678 0.8525 0.5809 0.027 Uiso 1 1 calc R .
C8 C 0.35145(19) 0.7642(2) 0.52607(17) 0.0221(6) Uani 1 1 d . .
C10 C 0.15623(18) 0.9165(2) 0.47580(18) 0.0222(6) Uani 1 1 d . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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
0 2 24 0.0170
-4 19 5 0.0398
0 -2 -24 0.0085
-12 -16 5 0.0192
-1 -4 -23 0.0081
2 8 22 0.0211
-1 1 24 0.0166
14 -13 -9 0.0219
6 -17 10 0.0181
13 12 -13 0.0286
-16 13 -7 0.0513
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
O1 Yb1 Yb1 39.58(5) . 5_666
O1 Yb1 Yb1 35.29(4) 5_666 5_666
O1 Yb1 O1 74.87(7) . 5_666
O1 Yb1 O1A 140.71(8) . .
O1 Yb1 O1B 132.59(9) . .
O1 Yb1 O2 127.48(8) . 5_666
O1 Yb1 O10 75.39(7) . 4_566
O1 Yb1 C2 26.68(7) 5_666 5_666
O1 Yb1 C2 101.25(8) . 5_666
O1A Yb1 Yb1 139.00(7) . 5_666
O1A Yb1 O1 116.21(8) . 5_666
O1A Yb1 O1B 73.64(9) . .
O1A Yb1 O2 76.49(9) . 5_666
O1A Yb1 O10 143.25(8) . 4_566
O1A Yb1 C2 97.59(9) . 5_666
O1B Yb1 Yb1 142.66(7) . 5_666
O1B Yb1 O1 126.22(9) . 5_666
O1B Yb1 O2 83.41(9) . 5_666
O1B Yb1 O10 73.43(9) . 4_566
O1B Yb1 C2 104.27(9) . 5_666
O2 Yb1 Yb1 88.01(6) 5_666 5_666
O2 Yb1 O1 52.83(7) 5_666 5_666
O2 Yb1 C2 26.25(8) 5_666 5_666
O9A Yb1 Yb1 114.52(6) . 5_666
O9A Yb1 O1 148.57(8) . 5_666
O9A Yb1 O1 75.67(8) . .
O9A Yb1 O1A 81.20(11) . .
O9A Yb1 O1B 82.58(11) . .
O9A Yb1 O2 156.24(9) . 5_666
O9A Yb1 O10 110.09(11) . 4_566
O9A Yb1 O11 89.98(11) . 8_655
O9A Yb1 C2 172.46(11) . 5_666
O10 Yb1 Yb1 69.54(5) 4_566 5_666
O10 Yb1 O1 72.49(7) 4_566 5_666
O10 Yb1 O2 83.98(8) 4_566 5_666
O10 Yb1 C2 75.31(8) 4_566 5_666
O11 Yb1 Yb1 69.99(5) 8_655 5_666
O11 Yb1 O1 76.09(8) 8_655 .
O11 Yb1 O1 72.52(7) 8_655 5_666
O11 Yb1 O1A 72.55(8) 8_655 .
O11 Yb1 O1B 146.10(9) 8_655 .
O11 Yb1 O2 91.02(9) 8_655 5_666
O11 Yb1 O10 139.36(7) 8_655 4_566
O11 Yb1 C2 82.58(9) 8_655 5_666
C2 Yb1 Yb1 61.77(6) 5_666 5_666
O9A S9 C8 105.94(16) . .
O9B S9 O9A 110.6(2) . .
O9B S9 O9C 115.7(2) . .
O9B S9 C8 105.72(15) . .
O9C S9 O9A 111.8(2) . .
O9C S9 C8 106.39(19) . .
Yb1 O1 Yb1 105.14(7) . 5_666
C2 O1 Yb1 89.64(17) . 5_666
C2 O1 Yb1 162.84(19) . .
C2A O1A Yb1 133.2(2) . .
C2B O1B Yb1 137.8(3) . .
C2 O2 Yb1 97.63(18) . 5_666
S9 O9A Yb1 124.3(2) . .
C10 O10 Yb1 135.37(19) . 4_466
C10 O11 Yb1 137.03(19) . 8_665
C2A N3A C3A 118.0(3) . .
C2A N3A C4A 121.9(4) . .
C4A N3A C3A 119.9(4) . .
C2B N3B C3B 121.1(4) . .
C2B N3B C4B 123.5(4) . .
C3B N3B C4B 115.2(4) . .
O1 C2 Yb1 63.68(15) . 5_666
O1 C2 C3 121.8(3) . .
O2 C2 Yb1 56.12(15) . 5_666
O2 C2 O1 119.5(3) . .
O2 C2 C3 118.6(3) . .
C3 C2 Yb1 168.4(2) . 5_666
O1A C2A N3A 122.2(4) . .
O1A C2A H2A 118.9 . .
N3A C2A H2A 118.9 . .
O1B C2B N3B 126.2(4) . .
O1B C2B H2B 116.9 . .
N3B C2B H2B 116.9 . .
C4 C3 C2 115.6(3) . .
C4 C3 C8 118.3(3) . .
C8 C3 C2 126.0(3) . .
N3A C3A H3AA 109.5 . .
N3A C3A H3AB 109.5 . .
N3A C3A H3AC 109.5 . .
H3AA C3A H3AB 109.5 . .
H3AA C3A H3AC 109.5 . .
H3AB C3A H3AC 109.5 . .
N3B C3B H3BA 109.5 . .
N3B C3B H3BB 109.5 . .
N3B C3B H3BC 109.5 . .
H3BA C3B H3BB 109.5 . .
H3BA C3B H3BC 109.5 . .
H3BB C3B H3BC 109.5 . .
C3 C4 H4 119.3 . .
C5 C4 C3 121.4(3) . .
C5 C4 H4 119.3 . .
N3A C4A H4AA 109.5 . .
N3A C4A H4AB 109.5 . .
N3A C4A H4AC 109.5 . .
H4AA C4A H4AB 109.5 . .
H4AA C4A H4AC 109.5 . .
H4AB C4A H4AC 109.5 . .
N3B C4B H4BA 109.5 . .
N3B C4B H4BB 109.5 . .
N3B C4B H4BC 109.5 . .
H4BA C4B H4BB 109.5 . .
H4BA C4B H4BC 109.5 . .
H4BB C4B H4BC 109.5 . .
C4 C5 H5 120.0 . .
C6 C5 C4 119.9(3) . .
C6 C5 H5 120.0 . .
C5 C6 C7 119.4(3) . .
C5 C6 C10 121.6(3) . .
C7 C6 C10 119.0(3) . .
C6 C7 H7 119.5 . .
C6 C7 C8 121.0(3) . .
C8 C7 H7 119.5 . .
C3 C8 S9 124.9(2) . .
C7 C8 S9 115.3(2) . .
C7 C8 C3 119.7(3) . .
O10 C10 C6 117.3(3) . .
O11 C10 O10 126.5(3) . .
O11 C10 C6 116.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 Yb1 3.8199(2) 5_666
Yb1 O1 2.286(2) .
Yb1 O1 2.521(2) 5_666
Yb1 O1A 2.286(2) .
Yb1 O1B 2.304(2) .
Yb1 O2 2.356(2) 5_666
Yb1 O9A 2.272(3) .
Yb1 O10 2.310(2) 4_566
Yb1 O11 2.275(2) 8_655
Yb1 C2 2.813(3) 5_666
S9 O9A 1.463(3) .
S9 O9B 1.438(3) .
S9 O9C 1.445(4) .
S9 C8 1.799(3) .
O1 Yb1 2.521(2) 5_666
O1 C2 1.263(3) .
O1A C2A 1.237(4) .
O1B C2B 1.205(5) .
O2 Yb1 2.356(2) 5_666
O2 C2 1.255(4) .
O10 Yb1 2.310(2) 4_466
O10 C10 1.255(3) .
O11 Yb1 2.275(2) 8_665
O11 C10 1.253(4) .
N3A C2A 1.306(5) .
N3A C3A 1.460(6) .
N3A C4A 1.450(5) .
N3B C2B 1.296(5) .
N3B C3B 1.441(6) .
N3B C4B 1.454(6) .
C2 Yb1 2.813(3) 5_666
C2 C3 1.505(4) .
C2A H2A 0.9300 .
C2B H2B 0.9300 .
C3 C4 1.391(4) .
C3 C8 1.407(4) .
C3A H3AA 0.9600 .
C3A H3AB 0.9600 .
C3A H3AC 0.9600 .
C3B H3BA 0.9600 .
C3B H3BB 0.9600 .
C3B H3BC 0.9600 .
C4 H4 0.9300 .
C4 C5 1.389(5) .
C4A H4AA 0.9600 .
C4A H4AB 0.9600 .
C4A H4AC 0.9600 .
C4B H4BA 0.9600 .
C4B H4BB 0.9600 .
C4B H4BC 0.9600 .
C5 H5 0.9300 .
C5 C6 1.384(4) .
C6 C7 1.387(4) .
C6 C10 1.513(4) .
C7 H7 0.9300 .
C7 C8 1.394(4) .
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
0.0000 2.0000 24.0000 0.3448 -0.3072 -0.8974
-4.0000 19.0000 5.0000 -0.1287 0.7416 -0.6432
-0.0000 -2.0000 -24.0000 -0.3448 0.3072 0.8974
-12.0000 -16.0000 5.0000 0.8526 -0.4021 0.3201
-1.0000 -4.0000 -23.0000 -0.2516 0.2389 0.9208
2.0000 8.0000 22.0000 0.1202 -0.0943 -0.9962
-1.0000 1.0000 24.0000 0.4028 -0.3213 -0.8647
14.0000 -13.0000 -9.0000 -0.4386 -0.6891 0.5613
6.0000 -17.0000 10.0000 0.2521 -0.9531 0.0495
13.0000 12.0000 -13.0000 -0.9425 0.3532 0.0590
-16.0000 13.0000 -7.0000 0.2610 0.9929 0.0157
