#------------------------------------------------------------------------------
#$Date: 2021-11-15 11:01:24 +0200 (Mon, 15 Nov 2021) $
#$Revision: 270648 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/52/1565214.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_1565214
loop_
_publ_author_name
'Ahmad, Iftikhar'
Zia-ur-Rehman,
'Waseem, Amir'
'Tariq, Muhammad'
'MacBeth, Cora'
'Bacsa, John'
'Venkataraman, Deepak'
'Rajakumar, Augustine'
'Ullah, Nazif'
'Tabassum, Saira'
_publ_section_title
;
 Organotin(IV) derivatives of amide-based carboxylates: Synthesis,
 spectroscopic characterization, single crystal studies and antimicrobial,
 antioxidant, cytotoxic, anti-leishmanial, hemolytic, noncancerous,
 anticancer activities
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119433
_journal_paper_doi               10.1016/j.ica.2020.119433
_journal_volume                  505
_journal_year                    2020
_chemical_formula_moiety         'C14 H19 N O4 Sn'
_chemical_formula_sum            'C14 H19 N O4 Sn'
_chemical_formula_weight         383.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 91.774(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5424(3)
_cell_length_b                   6.9070(2)
_cell_length_c                   23.3651(8)
_cell_measurement_reflns_used    9449
_cell_measurement_temperature    99.93(16)
_cell_measurement_theta_max      77.2170
_cell_measurement_theta_min      3.7420
_cell_volume                     1539.24(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.93(16)
_diffrn_detector                 HyPix
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -45.00  25.00   0.50    0.50    --  -47.95  38.00  90.00  140
  2  ω    -58.00 -31.00   0.50    2.00    --  -86.25 110.00 106.00   54
  3  ω    -86.00 -21.00   0.50    0.50    --  -47.95 110.00 106.00  130
  4  ω    -25.00  61.00   0.50    0.50    --   47.95 -19.00  60.00  172
  5  ω     20.00  81.00   0.50    0.50    --   47.95-110.00  11.00  122
  6  ω     60.00 109.00   0.50    2.00    --  107.75-110.00  11.00   98
  7  ω     80.00 117.00   0.50    2.00    --  107.75-125.00 -30.00   74
  8  ω     71.00 121.00   0.50    2.00    --  107.75-125.00 -90.00  100
  9  ω     69.00 108.00   0.50    2.00    --  107.75 -77.00  30.00   78
 10  ω     44.00  86.00   0.50    2.00    --  107.75 -61.00  30.00   84
 11  ω     37.00  85.00   0.50    2.00    --  107.75 -45.00  30.00   96
 12  ω     36.00  84.00   0.50    2.00    --  107.75 -45.00  90.00   96
 13  ω     53.00  80.00   0.50    2.00    --  107.75 -61.00 150.00   54
 14  ω     49.00  85.00   0.50    2.00    --  107.75 -45.00 150.00   72
 15  ω     35.00  82.00   0.50    2.00    --  107.75-125.00 150.00   94
 16  ω     86.00 121.00   0.50    2.00    --  107.75-125.00 150.00   70
 17  ω     39.00  64.00   0.50    2.00    --  107.75 -77.00  30.00   50
 18  ω     36.00  69.00   0.50    2.00    --  107.75-125.00 -30.00   66
 19  ω     45.00  85.00   0.50    2.00    --  107.75 -45.00 -90.00   80
 20  ω     95.00 130.00   0.50    2.00    --  107.75  15.00-150.00   70
 21  ω    139.00 178.00   0.50    2.00    --  107.75  15.00-150.00   78
 22  ω    149.00 174.00   0.50    2.00    --  107.75  77.00   0.00   50
 23  ω    136.00 166.00   0.50    2.00    --  107.75 125.00  30.00   60
 24  ω    134.00 171.00   0.50    2.00    --  107.75 125.00  90.00   74
 25  ω    116.00 148.00   0.50    2.00    --  107.75 110.00 106.00   64
 26  ω     92.00 123.00   0.50    2.00    --  107.75 125.00  30.00   62
 27  ω     96.00 123.00   0.50    2.00    --  107.75 125.00  90.00   54
 28  ω     85.00 140.00   0.50    2.00    --  107.75  77.00   0.00  110
 29  ω     86.00 117.00   0.50    2.00    --  107.75 -15.00-180.00   62
 30  ω     37.00  83.00   0.50    2.00    --  107.75 -95.00-180.00   92
 31  ω     33.00 102.00   0.50    2.00    --  107.75 -15.00 -90.00  138
 32  ω     33.00  79.00   0.50    2.00    --  107.75 -15.00-180.00   92
 33  ω     39.00  83.00   0.50    2.00    --  107.75 -45.00-150.00   88
 34  ω     -2.00  63.00   0.50    0.50    --   47.95 -57.00  30.00  130
 35  ω    -70.00 -16.00   0.50    2.00    --  -86.25  45.00  60.00  108
 36  ω   -106.00 -80.00   0.50    2.00    --  -86.25-110.00  11.00   52
 37  ω   -119.00 -73.00   0.50    0.50    --  -47.95-125.00  90.00   92
 38  ω   -119.00 -82.00   0.50    0.50    --  -47.95-125.00-180.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0543281000
_diffrn_orient_matrix_UB_12      0.1778386000
_diffrn_orient_matrix_UB_13      0.0336454000
_diffrn_orient_matrix_UB_21      0.0122821000
_diffrn_orient_matrix_UB_22      -0.1234346000
_diffrn_orient_matrix_UB_23      0.0549649000
_diffrn_orient_matrix_UB_31      0.1515492000
_diffrn_orient_matrix_UB_32      -0.0535359000
_diffrn_orient_matrix_UB_33      -0.0142677000
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15835
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.073
_diffrn_reflns_theta_min         3.785
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    13.321
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.061
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28e (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    1.657
_exptl_crystal_description       needle
_exptl_crystal_F_000             768
_exptl_crystal_recrystallization_method
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.049
_refine_diff_density_max         1.728
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2933
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0708P)²+1.8016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1083
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2770
_reflns_number_total             2933
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-505-119433.cif
_cod_data_source_block           i-c-11
_cod_original_cell_volume        1539.25(9)
_cod_database_code               1565214
_chemical_oxdiff_formula         'C56 H76 Sn4 N4 O16'
_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.
;
_diffrn_oxdiff_ac3_digest_frames
;
01c29f05e6ea2a98ae58022bf86251d622032805abb
;
_diffrn_oxdiff_ac3_digest_hkl
;
0106a50105a8571b197b50a9ceaf19adcd0b6c
;
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
3. Rigid body (RIGU) restrains
 O1, C4, C5, O2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C5, C6
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 C6, C7, O3, N1
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 N1, C8, C9, C10, C11, C12, C13
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 C11, O4, C14
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 C2, Sn1, C1, C3
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 O1, C4, O2
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 Sn1, O1
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C9(H9), C10(H10), C6(H6), C5(H5), C13(H13), C12(H12)
4.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C14(H14A,H14B,H14C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn -0.05385(2) 0.51804(4) 0.87591(2) 0.02121(14) Uani 1 1 d . U . . .
O1 O 0.1572(3) 0.4955(4) 0.91465(13) 0.0247(5) Uani 1 1 d . U . . .
O2 O 0.2392(2) 0.6323(4) 0.83643(11) 0.0273(5) Uani 1 1 d . U . . .
O4 O 0.5549(3) 0.5812(4) 0.56043(11) 0.0295(5) Uani 1 1 d . U . . .
O3 O 0.7135(3) 0.5620(5) 0.83609(12) 0.0282(5) Uani 1 1 d . U . . .
N1 N 0.4964(3) 0.6093(5) 0.79624(12) 0.0234(5) Uani 1 1 d . U . . .
H1 H 0.4087 0.6318 0.8048 0.028 Uiso 1 1 calc R . . . .
C3 C -0.0211(4) 0.3634(6) 0.79919(15) 0.0249(6) Uani 1 1 d . U . . .
H3A H 0.0099 0.4530 0.7696 0.037 Uiso 1 1 calc GR . . . .
H3B H -0.1089 0.3014 0.7863 0.037 Uiso 1 1 calc GR . . . .
H3C H 0.0508 0.2641 0.8061 0.037 Uiso 1 1 calc GR . . . .
C7 C 0.5848(3) 0.5866(5) 0.84075(15) 0.0214(6) Uani 1 1 d . U . . .
C8 C 0.5227(3) 0.6025(5) 0.73750(15) 0.0221(6) Uani 1 1 d . U . . .
C11 C 0.5530(3) 0.5889(6) 0.61855(15) 0.0240(7) Uani 1 1 d . U . . .
C4 C 0.2567(3) 0.5685(6) 0.88551(15) 0.0223(5) Uani 1 1 d . U . . .
C9 C 0.4061(4) 0.5902(6) 0.70037(16) 0.0236(6) Uani 1 1 d . U . . .
H9 H 0.3150 0.5868 0.7156 0.028 Uiso 1 1 calc R . . . .
C10 C 0.4203(4) 0.5828(6) 0.64214(16) 0.0255(7) Uani 1 1 d . U . . .
H10 H 0.3392 0.5733 0.6177 0.031 Uiso 1 1 calc R . . . .
C6 C 0.5258(3) 0.5895(6) 0.89930(15) 0.0249(7) Uani 1 1 d . U . . .
H6 H 0.5951 0.6011 0.9292 0.030 Uiso 1 1 calc R . . . .
C2 C -0.0545(4) 0.8256(7) 0.88059(16) 0.0308(7) Uani 1 1 d . U . . .
H2A H -0.1067 0.8667 0.9140 0.046 Uiso 1 1 calc GR . . . .
H2B H -0.0994 0.8787 0.8457 0.046 Uiso 1 1 calc GR . . . .
H2C H 0.0421 0.8729 0.8843 0.046 Uiso 1 1 calc GR . . . .
C5 C 0.3946(3) 0.5791(6) 0.91813(16) 0.0235(6) Uani 1 1 d . U . . .
H5 H 0.3878 0.5781 0.9586 0.028 Uiso 1 1 calc R . . . .
C13 C 0.6555(3) 0.6097(6) 0.71382(15) 0.0257(7) Uani 1 1 d . U . . .
H13 H 0.7365 0.6199 0.7383 0.031 Uiso 1 1 calc R . . . .
C12 C 0.6701(4) 0.6020(6) 0.65529(15) 0.0257(7) Uani 1 1 d . U . . .
H12 H 0.7610 0.6058 0.6399 0.031 Uiso 1 1 calc R . . . .
C1 C -0.1305(4) 0.3570(6) 0.94618(15) 0.0264(6) Uani 1 1 d . U . . .
H1A H -0.0691 0.2457 0.9539 0.040 Uiso 1 1 calc GR . . . .
H1B H -0.2257 0.3113 0.9368 0.040 Uiso 1 1 calc GR . . . .
H1C H -0.1321 0.4400 0.9802 0.040 Uiso 1 1 calc GR . . . .
C14 C 0.6890(4) 0.5675(7) 0.53449(17) 0.0303(7) Uani 1 1 d . U . . .
H14A H 0.6756 0.5556 0.4929 0.045 Uiso 1 1 calc GR . . . .
H14B H 0.7390 0.4534 0.5494 0.045 Uiso 1 1 calc GR . . . .
H14C H 0.7439 0.6840 0.5435 0.045 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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 1 1 0.1483
0 -1 -1 0.1483
6 0 -3 0.0467
-6 0 3 0.0467
6 -1 2 0.0760
-6 1 -2 0.0760
0 0 1 0.0296
3 -1 5 0.0565
0 0 -1 0.0194
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 Sn1 O3 176.48(10) . 1_455
C3 Sn1 O1 98.99(12) . .
C3 Sn1 O3 83.95(12) . 1_455
C3 Sn1 C2 123.23(15) . .
C3 Sn1 C1 116.86(16) . .
C2 Sn1 O1 93.10(12) . .
C2 Sn1 O3 83.64(13) . 1_455
C2 Sn1 C1 118.67(14) . .
C1 Sn1 O1 88.71(12) . .
C1 Sn1 O3 91.67(12) . 1_455
C4 O1 Sn1 115.9(2) . .
C11 O4 C14 117.6(3) . .
C7 O3 Sn1 152.2(2) . 1_655
C7 N1 H1 115.4 . .
C7 N1 C8 129.3(3) . .
C8 N1 H1 115.4 . .
Sn1 C3 H3A 109.5 . .
Sn1 C3 H3B 109.5 . .
Sn1 C3 H3C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
O3 C7 N1 123.4(3) . .
O3 C7 C6 118.7(3) . .
N1 C7 C6 117.8(3) . .
C9 C8 N1 116.6(3) . .
C9 C8 C13 118.2(3) . .
C13 C8 N1 125.3(3) . .
O4 C11 C10 115.7(3) . .
O4 C11 C12 125.7(3) . .
C12 C11 C10 118.6(3) . .
O1 C4 C5 113.5(3) . .
O2 C4 O1 123.3(3) . .
O2 C4 C5 123.0(3) . .
C8 C9 H9 119.4 . .
C10 C9 C8 121.2(3) . .
C10 C9 H9 119.4 . .
C11 C10 H10 119.7 . .
C9 C10 C11 120.6(3) . .
C9 C10 H10 119.7 . .
C7 C6 H6 113.5 . .
C5 C6 C7 132.9(3) . .
C5 C6 H6 113.5 . .
Sn1 C2 H2A 109.5 . .
Sn1 C2 H2B 109.5 . .
Sn1 C2 H2C 109.5 . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C5 H5 114.8 . .
C6 C5 C4 130.4(3) . .
C6 C5 H5 114.8 . .
C8 C13 H13 119.6 . .
C12 C13 C8 120.7(3) . .
C12 C13 H13 119.6 . .
C11 C12 H12 119.6 . .
C13 C12 C11 120.7(3) . .
C13 C12 H12 119.6 . .
Sn1 C1 H1A 109.5 . .
Sn1 C1 H1B 109.5 . .
Sn1 C1 H1C 109.5 . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O4 C14 H14A 109.5 . .
O4 C14 H14B 109.5 . .
O4 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 O1 2.188(3) .
Sn1 O3 2.399(3) 1_455
Sn1 C3 2.118(4) .
Sn1 C2 2.127(5) .
Sn1 C1 2.131(4) .
O1 C4 1.288(5) .
O2 C4 1.235(4) .
O4 C11 1.360(4) .
O4 C14 1.436(5) .
O3 Sn1 2.399(2) 1_655
O3 C7 1.248(4) .
N1 H1 0.8800 .
N1 C7 1.328(5) .
N1 C8 1.404(5) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C7 C6 1.495(5) .
C8 C9 1.392(5) .
C8 C13 1.399(5) .
C11 C10 1.397(5) .
C11 C12 1.391(5) .
C4 C5 1.502(5) .
C9 H9 0.9500 .
C9 C10 1.372(5) .
C10 H10 0.9500 .
C6 H6 0.9500 .
C6 C5 1.342(5) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C5 H5 0.9500 .
C13 H13 0.9500 .
C13 C12 1.380(5) .
C12 H12 0.9500 .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 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
-0.0026 1.0033 0.9558 0.2104 -0.0713 -0.0677
0.0026 -1.0033 -0.9558 -0.2104 0.0713 0.0677
6.0109 0.0021 -2.8660 0.2305 -0.0840 0.9517
-6.0109 -0.0021 2.8660 -0.2305 0.0840 -0.9517
6.0066 -0.9808 2.1602 0.2246 0.3136 0.9320
-6.0066 0.9808 -2.1602 -0.2246 -0.3136 -0.9320
-0.0011 0.0034 0.9970 0.0341 0.0544 -0.0146
2.9995 -0.9768 5.0887 0.1605 0.4371 0.4343
0.0011 -0.0034 -0.9970 -0.0341 -0.0544 0.0146
