#------------------------------------------------------------------------------
#$Date: 2021-11-15 11:01:24 +0200 (Mon, 15 Nov 2021) $
#$Revision: 270648 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/52/1565212.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_1565212
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         'C24 H33 F6 N O3 Sn'
_chemical_formula_sum            'C24 H33 F6 N O3 Sn'
_chemical_formula_weight         616.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                94.4327(11)
_cell_angle_beta                 94.1063(12)
_cell_angle_gamma                104.0709(12)
_cell_formula_units_Z            4
_cell_length_a                   9.66459(14)
_cell_length_b                   14.1481(2)
_cell_length_c                   21.1011(3)
_cell_measurement_reflns_used    35604
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.7910
_cell_measurement_theta_min      1.5170
_cell_volume                     2778.11(7)
_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_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_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    -69.00 -28.00   0.50    4.00    --  -17.92 120.00  19.10   82
  2  ω    -41.00  56.00   0.50    4.00    --  -17.92  57.00   0.00  194
  3  ω     -5.00  86.00   0.50    4.00    --   17.76  38.00  30.00  182
  4  ω     -4.00  62.00   0.50    4.00    --   17.76-107.00  35.00  132
  5  ω     39.00  96.00   0.50    4.00    --   17.76 178.00 150.00  114
  6  ω    -59.00  41.00   0.50    4.00    --   17.76 -38.00-120.00  200
  7  ω     -5.00  92.00   0.50    4.00    --   17.76  57.00-180.00  194
  8  ω    -26.00  22.00   0.50    4.00    --  -17.92 -99.00-120.00   96
  9  ω    -56.00  41.00   0.50    4.00    --   17.76 -57.00-180.00  194
 10  ω    -92.00   5.00   0.50    4.00    --  -17.92 -57.00-150.00  194
 11  ω    -26.00  22.00   0.50    4.00    --  -17.92 -99.00  90.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0684250000
_diffrn_orient_matrix_UB_12      0.0100952000
_diffrn_orient_matrix_UB_13      -0.0030460000
_diffrn_orient_matrix_UB_21      -0.0090837000
_diffrn_orient_matrix_UB_22      -0.0183204000
_diffrn_orient_matrix_UB_23      -0.0326819000
_diffrn_orient_matrix_UB_31      -0.0317911000
_diffrn_orient_matrix_UB_32      -0.0475351000
_diffrn_orient_matrix_UB_33      0.0083278000
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47756
_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         25.350
_diffrn_reflns_theta_min         1.491
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.402
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_recrystallization_method
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.156
_refine_diff_density_max         1.733
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         10167
_refine_ls_number_restraints     419
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0935P)²+8.0399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1661
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8945
_reflns_number_total             10167
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-505-119433.cif
_cod_data_source_block           i-c-20_i
_cod_original_cell_volume        2778.12(7)
_cod_database_code               1565212
_chemical_oxdiff_formula         'C80  H114  F24  N14  O16  Sn4  '
_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_max   0.862
_shelx_estimated_absorpt_t_min   0.744
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14_14-C15_14
 1.52 with sigma of 0.005
 C13_14-C14_14
 1.52 with sigma of 0.005
 C15_14-C14_14
 1.55 with sigma of 0.005
 C13_9-C14_9
 1.52 with sigma of 0.002
 C13_9-C12_9
 1.52 with sigma of 0.01
 C15_1-C14_1
 1.55 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(F2_11) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(C11_11) \\sim Ueq, Uanis(F3_11) \\sim Ueq, Uanis(F1_11) \\sim Ueq: with
sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(F2_10) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(F3_10) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(F1_10) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(C11_12) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(C11_11) = Uanis(C11_10)
4. Rigid body (RIGU) restrains
 F1_6, F2_6, F3_6, C11_6
 F1_11, F2_11, F3_11, C11_11
 F1_5, F2_5, F3_5, C11_5
 F1_7, F2_7, F3_7, C11_7
 F1_10, F2_10, F3_10, C11_10
 F1_12, F2_12, F3_12, C11_12
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 C12_13, C13_13, C14_13, C15_13
 C12_14, C13_14, C14_14, C15_14
 C12_8, C13_8, C14_8, C15_8
 C12_4, C13_4, C14_4, C15_4
 C12_9, C13_9, C14_9, C15_9
 C12_1, C13_1, C14_1, C15_1
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.001
 Sn1, C12_1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Same fragment restrains
{C12_14, C13_14, C14_14, C15_14}
{C12_8, C13_8, C14_8, C15_8}
{C12_4, C13_4, C14_4, C15_4}
{C12_9, C13_9, C14_9, C15_9}
{C12_1, C13_1, C14_1, C15_1}
as
{C12_13, C13_13, C14_13, C15_13} sigma for 1-2: 0.001 1-3: 0.002
{F1_11, F2_11, F3_11, C11_11}
{F1_5, F2_5, F3_5, C11_5}
{F1_7, F2_7, F3_7, C11_7}
{F1_10, F2_10, F3_10, C11_10}
{F1_12, F2_12, F3_12, C11_12}
as
{F1_6, F2_6, F3_6, C11_6} sigma for 1-2: 0.001 1-3: 0.002
6. Others
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(C11)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C11)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(C11)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C11)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C12(H12A,H12B), C13(H13A,
 H13B), C14(H14A,H14B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C12(H12A,H12B), C13(H13A,H13B),
  C14(H14A,H14B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C10(H10), N1(H1), C2B(H2B), C3B(H3B),
 C6B(H6B), C8B(H8B), C10B(H10B), N1B(H1B)
7.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C15(H15A,H15B,H15C), C15(H15A,H15B,H15C), C15(H15A,H15B,
 H15C), C15(H15A,H15B,H15C), C15(H15A,H15B,H15C)
;
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6398(5) 0.4976(4) 0.2224(3) 0.0478(12) Uani 1 1 d . . . . .
C2 C 0.4912(6) 0.4503(4) 0.2378(3) 0.0513(13) Uani 1 1 d . . . . .
H2 H 0.485389 0.397406 0.263468 0.062 Uiso 1 1 calc R . . . .
C3 C 0.3670(6) 0.4695(4) 0.2216(3) 0.0519(13) Uani 1 1 d . . . . .
H3 H 0.288349 0.426682 0.237617 0.062 Uiso 1 1 calc R . . . .
C4 C 0.3238(5) 0.5439(4) 0.1838(3) 0.0468(12) Uani 1 1 d . . . . .
C5 C 0.4140(5) 0.6930(3) 0.1309(2) 0.0401(10) Uani 1 1 d . . . . .
C6 C 0.5397(6) 0.7493(4) 0.1120(2) 0.0441(11) Uani 1 1 d . . . . .
H6 H 0.628324 0.734284 0.123215 0.053 Uiso 1 1 calc R . . . .
C7 C 0.5364(6) 0.8276(4) 0.0769(3) 0.0505(13) Uani 1 1 d . . . . .
C8 C 0.4083(7) 0.8505(4) 0.0606(3) 0.0537(13) Uani 1 1 d . . . . .
H8 H 0.406066 0.903747 0.036084 0.064 Uiso 1 1 calc R . . . .
C9 C 0.2837(6) 0.7952(4) 0.0803(3) 0.0496(12) Uani 1 1 d . . . . .
C10 C 0.2850(6) 0.7161(4) 0.1155(3) 0.0445(11) Uani 1 1 d . . . . .
H10 H 0.198436 0.678385 0.128757 0.053 Uiso 1 1 calc R . . . .
N1 N 0.4279(4) 0.6149(3) 0.1664(2) 0.0420(9) Uani 1 1 d . . . . .
H1 H 0.516053 0.612741 0.178535 0.050 Uiso 1 1 calc R . . . .
O1 O 0.7256(4) 0.4431(3) 0.2299(2) 0.0532(9) Uani 1 1 d . . . . .
O2 O 0.6744(4) 0.5812(3) 0.2053(2) 0.0559(10) Uani 1 1 d . . . . .
O3 O 0.1951(4) 0.5374(3) 0.1705(2) 0.0650(12) Uani 1 1 d . . . . .
Sn1 Sn 0.93864(4) 0.48714(3) 0.20135(2) 0.04656(13) Uani 1 1 d . U . . .
Sn2 Sn 0.40026(3) -0.06325(2) 0.29104(2) 0.04353(13) Uani 1 1 d . . . . .
C1B C 0.0913(5) -0.0676(4) 0.2691(3) 0.0459(12) Uani 1 1 d . . . . .
C2B C -0.0618(6) -0.1189(4) 0.2539(3) 0.0572(15) Uani 1 1 d . . . . .
H2B H -0.078523 -0.181748 0.231011 0.069 Uiso 1 1 calc R . . . .
C3B C -0.1820(6) -0.0910(4) 0.2671(3) 0.0587(15) Uani 1 1 d . . . . .
H3B H -0.268488 -0.138184 0.252117 0.070 Uiso 1 1 calc R . . . .
C4B C -0.2034(5) -0.0009(4) 0.3004(3) 0.0476(12) Uani 1 1 d . . . . .
C5B C -0.0852(5) 0.1661(4) 0.3479(3) 0.0447(11) Uani 1 1 d . . . . .
C6B C 0.0497(6) 0.2289(4) 0.3640(3) 0.0471(12) Uani 1 1 d . . . . .
H6B H 0.132659 0.207621 0.354665 0.057 Uiso 1 1 calc R . . . .
C7B C 0.0642(6) 0.3209(4) 0.3930(3) 0.0531(13) Uani 1 1 d . . . . .
C8B C -0.0532(7) 0.3536(4) 0.4078(3) 0.0600(15) Uani 1 1 d . . . . .
H8B H -0.041640 0.417576 0.428329 0.072 Uiso 1 1 calc R . . . .
C9B C -0.1887(7) 0.2923(4) 0.3924(3) 0.0590(15) Uani 1 1 d . . . . .
C10B C -0.2069(6) 0.1986(4) 0.3626(3) 0.0549(14) Uani 1 1 d . . . . .
H10B H -0.300240 0.156926 0.352325 0.066 Uiso 1 1 calc R . . . .
N1B N -0.0913(4) 0.0750(3) 0.3168(2) 0.0469(10) Uani 1 1 d . . . . .
H1B H -0.008608 0.066072 0.306262 0.056 Uiso 1 1 calc R . . . .
O1B O 0.1740(4) -0.1265(3) 0.2690(2) 0.0513(9) Uani 1 1 d . . . . .
O2B O 0.1353(4) 0.0224(3) 0.2787(2) 0.0542(10) Uani 1 1 d . . . . .
O3B O -0.3271(4) 0.0009(3) 0.3126(2) 0.0644(12) Uani 1 1 d . . . . .
F1_6 F 0.7407(10) 0.9538(7) 0.1103(3) 0.098(2) Uani 0.499(6) 1 d D U P A 2
F2_6 F 0.6658(11) 0.9425(7) 0.0121(4) 0.0930(19) Uani 0.499(6) 1 d D U P A 2
F3_6 F 0.7730(9) 0.8422(5) 0.0489(5) 0.0901(19) Uani 0.499(6) 1 d D U P A 2
C11_6 C 0.6754(7) 0.8916(5) 0.0600(3) 0.0741(18) Uani 0.499(6) 1 d D U P A 2
F1_11 F 0.2158(11) 0.4681(5) 0.4427(4) 0.0895(15) Uani 0.499(6) 1 d D U P A 2
F2_11 F 0.2966(9) 0.3411(5) 0.4431(4) 0.0851(14) Uani 0.499(6) 1 d D U P A 2
F3_11 F 0.2760(10) 0.4106(7) 0.3592(3) 0.0818(13) Uani 0.499(6) 1 d D U P A 2
C11_11 C 0.2125(7) 0.3821(5) 0.4106(4) 0.0785(10) Uani 0.499(6) 1 d D U P A 2
C12_13 C 0.4330(6) -0.2064(3) 0.2941(2) 0.0528(12) Uani 1 1 d D U . . .
H12A_13 H 0.340557 -0.254610 0.280913 0.063 Uiso 1 1 calc R . . . .
H12B_13 H 0.500249 -0.215582 0.262275 0.063 Uiso 1 1 calc R . . . .
C13_13 C 0.4900(7) -0.2287(3) 0.3571(2) 0.0665(15) Uani 1 1 d D U . . .
H13A_13 H 0.421111 -0.223029 0.388810 0.080 Uiso 1 1 calc R . . . .
H13B_13 H 0.581169 -0.179708 0.371315 0.080 Uiso 1 1 calc R . . . .
C14_13 C 0.5160(9) -0.3307(4) 0.3548(3) 0.0781(18) Uani 1 1 d D U . . .
H14A_13 H 0.426077 -0.378910 0.337630 0.094 Uiso 1 1 calc R . . . .
H14B_13 H 0.588954 -0.334603 0.324741 0.094 Uiso 1 1 calc R . . . .
C15_13 C 0.5656(13) -0.3590(6) 0.4188(3) 0.115(3) Uani 1 1 d D U . . .
H15A_13 H 0.591544 -0.421663 0.412534 0.173 Uiso 1 1 calc GR . . . .
H15B_13 H 0.488092 -0.365364 0.446879 0.173 Uiso 1 1 calc GR . . . .
H15C_13 H 0.649199 -0.308379 0.438206 0.173 Uiso 1 1 calc GR . . . .
C12_14 C 0.4030(5) 0.0207(4) 0.3794(2) 0.0519(12) Uani 1 1 d D U . . .
H12A_14 H 0.498991 0.031129 0.402646 0.062 Uiso 1 1 calc R . . . .
H12B_14 H 0.390590 0.085821 0.370061 0.062 Uiso 1 1 calc R . . . .
C13_14 C 0.2940(6) -0.0206(4) 0.4229(2) 0.0686(16) Uani 1 1 d D U . . .
H13A_14 H 0.311867 -0.082293 0.436625 0.082 Uiso 1 1 calc R . . . .
H13B_14 H 0.197712 -0.036496 0.399261 0.082 Uiso 1 1 calc R . . . .
C14_14 C 0.2964(8) 0.0494(5) 0.4816(3) 0.094(2) Uani 1 1 d D U . . .
H14A_14 H 0.392764 0.064651 0.505125 0.113 Uiso 1 1 calc R . . . .
H14B_14 H 0.280422 0.111378 0.467504 0.113 Uiso 1 1 calc R . . . .
C15_14 C 0.1857(11) 0.0109(9) 0.5269(4) 0.163(6) Uani 1 1 d D U . . .
H15A_14 H 0.131865 -0.055696 0.510782 0.245 Uiso 1 1 calc GR . . . .
H15B_14 H 0.119775 0.053441 0.530082 0.245 Uiso 1 1 calc GR . . . .
H15C_14 H 0.234048 0.009891 0.569242 0.245 Uiso 1 1 calc GR . . . .
F1_5 F 0.7826(10) 0.9019(8) 0.1018(4) 0.108(2) Uani 0.501(6) 1 d D U P A 1
F2_5 F 0.6609(11) 0.9694(6) 0.0399(5) 0.108(2) Uani 0.501(6) 1 d D U P A 1
F3_5 F 0.7175(11) 0.8393(6) 0.0096(4) 0.107(2) Uani 0.501(6) 1 d D U P A 1
C11_5 C 0.6709(8) 0.8855(6) 0.0575(4) 0.099(2) Uani 0.501(6) 1 d D U P A 1
F1_7 F 0.0677(6) 0.7551(4) 0.0163(2) 0.1177(13) Uani 1 1 d D U . . .
F2_7 F 0.1548(5) 0.9057(3) 0.0477(3) 0.1071(12) Uani 1 1 d D U . . .
F3_7 F 0.0580(5) 0.8047(4) 0.1099(2) 0.1066(11) Uani 1 1 d D U . . .
C11_7 C 0.1452(5) 0.8180(4) 0.0638(3) 0.0785(11) Uani 1 1 d D U . . .
F1_10 F 0.2308(10) 0.4371(6) 0.4650(3) 0.0837(15) Uani 0.501(6) 1 d D U P A 1
F2_10 F 0.2354(10) 0.4564(6) 0.3662(3) 0.0832(14) Uani 0.501(6) 1 d D U P A 1
F3_10 F 0.3151(9) 0.3460(5) 0.4067(4) 0.0850(13) Uani 0.501(6) 1 d D U P A 1
C11_10 C 0.2092(7) 0.3906(5) 0.4062(3) 0.0785(10) Uani 0.501(6) 1 d D U P A 1
F1_12 F -0.4250(6) 0.2990(4) 0.3596(2) 0.1279(14) Uani 1 1 d D U . . .
F2_12 F -0.2971(6) 0.4160(3) 0.4238(3) 0.1368(15) Uani 1 1 d D U . . .
F3_12 F -0.3819(6) 0.2762(4) 0.4535(3) 0.1315(13) Uani 1 1 d D U . . .
C11_12 C -0.3194(6) 0.3231(4) 0.4070(3) 0.0993(14) Uani 1 1 d D U . . .
C12_8 C 0.9719(6) 0.3458(3) 0.2165(2) 0.0479(11) Uani 1 1 d D U . . .
H12A_8 H 1.050709 0.354458 0.250737 0.058 Uiso 1 1 calc R . . . .
H12B_8 H 0.884180 0.306050 0.232100 0.058 Uiso 1 1 calc R . . . .
C13_8 C 1.0069(7) 0.2894(3) 0.1600(2) 0.0564(13) Uani 1 1 d D U . . .
H13A_8 H 1.093116 0.329062 0.143229 0.068 Uiso 1 1 calc R . . . .
H13B_8 H 0.926561 0.277368 0.126088 0.068 Uiso 1 1 calc R . . . .
C14_8 C 1.0340(9) 0.1919(3) 0.1755(2) 0.0728(17) Uani 1 1 d D U . . .
H14A_8 H 1.115913 0.204513 0.208588 0.087 Uiso 1 1 calc R . . . .
H14B_8 H 0.948790 0.153621 0.193714 0.087 Uiso 1 1 calc R . . . .
C15_8 C 1.0656(11) 0.1306(5) 0.1188(3) 0.093(2) Uani 1 1 d D U . . .
H15A_8 H 0.980089 0.109580 0.088261 0.139 Uiso 1 1 calc GR . . . .
H15B_8 H 1.092634 0.072884 0.133363 0.139 Uiso 1 1 calc GR . . . .
H15C_8 H 1.144588 0.169639 0.097975 0.139 Uiso 1 1 calc GR . . . .
C12_4 C 0.8954(6) 0.5194(6) 0.1073(3) 0.0783(19) Uani 1 1 d D U . . .
H12A_4 H 0.894342 0.589350 0.108896 0.094 Uiso 1 1 calc R . . . .
H12B_4 H 0.976073 0.511205 0.082874 0.094 Uiso 1 1 calc R . . . .
C13_4 C 0.7601(7) 0.4610(6) 0.0711(3) 0.109(3) Uani 1 1 d D U . . .
H13A_4 H 0.677941 0.470388 0.094073 0.131 Uiso 1 1 calc R . . . .
H13B_4 H 0.759150 0.390679 0.069242 0.131 Uiso 1 1 calc R . . . .
C14_4 C 0.7420(9) 0.4893(6) 0.0035(2) 0.109(3) Uani 1 1 d D U . . .
H14A_4 H 0.832319 0.491862 -0.016502 0.131 Uiso 1 1 calc R . . . .
H14B_4 H 0.665901 0.437389 -0.021514 0.131 Uiso 1 1 calc R . . . .
C15_4 C 0.7041(13) 0.5866(7) -0.0009(5) 0.142(4) Uani 1 1 d D U . . .
H15A_4 H 0.689134 0.597645 -0.045871 0.213 Uiso 1 1 calc GR . . . .
H15B_4 H 0.782517 0.639326 0.020589 0.213 Uiso 1 1 calc GR . . . .
H15C_4 H 0.616211 0.585618 0.019754 0.213 Uiso 1 1 calc GR . . . .
C12_9 C 0.4341(7) 0.0082(4) 0.2059(3) 0.0724(17) Uani 1 1 d D U . . .
H12A_9 H 0.514755 -0.010624 0.186304 0.087 Uiso 1 1 calc R . . . .
H12B_9 H 0.347568 -0.016701 0.175533 0.087 Uiso 1 1 calc R . . . .
C13_9 C 0.4657(11) 0.1170(4) 0.2140(3) 0.106(3) Uani 1 1 d D U . . .
H13A_9 H 0.559978 0.143248 0.238825 0.127 Uiso 1 1 calc R . . . .
H13B_9 H 0.392370 0.136826 0.238746 0.127 Uiso 1 1 calc R . . . .
C14_9 C 0.4675(10) 0.1614(7) 0.1506(5) 0.186(6) Uani 1 1 d D U . . .
H14A_9 H 0.393315 0.117378 0.119675 0.223 Uiso 1 1 calc R . . . .
H14B_9 H 0.441232 0.224649 0.156745 0.223 Uiso 1 1 calc R . . . .
C15_9 C 0.6101(13) 0.1785(15) 0.1222(6) 0.224(8) Uani 1 1 d D U . . .
H15A_9 H 0.607834 0.217420 0.085826 0.335 Uiso 1 1 calc GR . . . .
H15B_9 H 0.627968 0.115412 0.107725 0.335 Uiso 1 1 calc GR . . . .
H15C_9 H 0.686709 0.213817 0.154591 0.335 Uiso 1 1 calc GR . . . .
C12_1 C 1.0295(10) 0.5999(6) 0.2724(4) 0.101(3) Uani 1 1 d D U . . .
H12A_1 H 1.125258 0.591462 0.286653 0.121 Uiso 1 1 calc R . . . .
H12B_1 H 1.045688 0.661748 0.251862 0.121 Uiso 1 1 calc R . . . .
C13_1 C 0.9576(8) 0.6152(7) 0.3310(4) 0.125(3) Uani 1 1 d D U . . .
H13A_1 H 0.931101 0.552660 0.350552 0.150 Uiso 1 1 calc R . . . .
H13B_1 H 0.868192 0.634601 0.319008 0.150 Uiso 1 1 calc R . . . .
C14_1 C 1.0519(10) 0.6933(8) 0.3798(4) 0.140(4) Uani 1 1 d D U . . .
H14A_1 H 1.133768 0.668914 0.396454 0.168 Uiso 1 1 calc R . . . .
H14B_1 H 1.091011 0.752251 0.358089 0.168 Uiso 1 1 calc R . . . .
C15_1 C 0.9758(14) 0.7225(13) 0.4357(6) 0.240(11) Uani 1 1 d D U . . .
H15A_1 H 0.920079 0.768382 0.422870 0.360 Uiso 1 1 calc GR . . . .
H15B_1 H 1.046750 0.754035 0.471377 0.360 Uiso 1 1 calc GR . . . .
H15C_1 H 0.911431 0.664110 0.449047 0.360 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'
F F 0.0171 0.0103 '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'
Sn Sn -0.6537 1.4246 '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
2 10 -26 0.0839
1 -19 8 0.0675
6 -18 -9 0.0919
0 -13 -19 0.0869
0 13 19 0.0869
-13 8 0 0.1296
-4 -16 -3 0.1022
7 13 -12 0.0976
-7 -13 12 0.0976
-3 20 -6 0.0996
13 -4 -11 0.1421
-13 4 11 0.1421
0 13 -23 0.0782
0 -13 23 0.0782
-2 13 -24 0.0862
4 17 -10 0.0936
7 14 -6 0.1006
-2 4 29 0.1053
6 -19 2 0.0849
-9 18 1 0.1125
-3 -17 10 0.0743
5 16 0 0.0980
6 0 24 0.1752
-1 14 19 0.0851
-4 19 6 0.0984
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 C1 C2 112.6(5) . .
O2 C1 C2 123.2(5) . .
O2 C1 O1 124.2(5) . .
C3 C2 C1 131.0(5) . .
C2 C3 C4 133.8(5) . .
N1 C4 C3 117.4(5) . .
O3 C4 C3 119.1(5) . .
O3 C4 N1 123.5(5) . .
C6 C5 C10 119.9(5) . .
C6 C5 N1 116.0(5) . .
C10 C5 N1 124.1(5) . .
C7 C6 C5 120.1(5) . .
C6 C7 C11_6 119.3(5) . .
C6 C7 C11_5 118.8(6) . .
C8 C7 C6 120.5(5) . .
C8 C7 C11_6 120.1(5) . .
C8 C7 C11_5 120.7(6) . .
C9 C8 C7 119.2(5) . .
C8 C9 C10 121.1(5) . .
C8 C9 C11_7 120.5(5) . .
C10 C9 C11_7 118.4(5) . .
C5 C10 C9 119.2(5) . .
C4 N1 C5 127.8(4) . .
C1 O1 Sn1 119.9(3) . .
C4 O3 Sn1 148.7(4) . 1_455
O1 Sn1 O3 178.18(15) . 1_655
C12_8 Sn1 O1 90.41(17) . .
C12_8 Sn1 O3 88.38(17) . 1_655
C12_4 Sn1 O1 100.8(2) . .
C12_4 Sn1 O3 81.0(2) . 1_655
C12_4 Sn1 C12_8 118.9(3) . .
C12_1 Sn1 O1 100.2(3) . .
C12_1 Sn1 O3 79.2(3) . 1_655
C12_1 Sn1 C12_8 116.5(3) . .
C12_1 Sn1 C12_4 120.0(3) . .
C12_13 Sn2 O1B 89.57(17) . .
C12_13 Sn2 C12_9 119.3(2) . .
C12_14 Sn2 O1B 101.13(17) . .
C12_14 Sn2 C12_13 117.8(2) . .
C12_14 Sn2 C12_9 119.9(2) . .
C12_9 Sn2 O1B 96.7(2) . .
O1B C1B C2B 112.8(5) . .
O2B C1B C2B 123.5(5) . .
O2B C1B O1B 123.6(5) . .
C3B C2B C1B 130.7(5) . .
C2B C3B C4B 131.9(5) . .
N1B C4B C3B 119.5(5) . .
O3B C4B C3B 118.2(5) . .
O3B C4B N1B 122.3(5) . .
C6B C5B C10B 118.9(5) . .
N1B C5B C6B 117.2(5) . .
N1B C5B C10B 123.9(5) . .
C7B C6B C5B 120.7(5) . .
C6B C7B C8B 121.2(5) . .
C6B C7B C11_11 117.2(6) . .
C6B C7B C11_10 120.4(6) . .
C8B C7B C11_11 121.5(6) . .
C8B C7B C11_10 118.3(6) . .
C7B C8B C9B 119.2(5) . .
C8B C9B C10B 120.9(6) . .
C8B C9B C11_12 121.8(5) . .
C10B C9B C11_12 117.3(6) . .
C9B C10B C5B 119.2(5) . .
C4B N1B C5B 129.7(5) . .
C1B O1B Sn2 117.4(3) . .
F1_6 C11_6 C7 110.4(6) . .
F2_6 C11_6 C7 116.1(6) . .
F2_6 C11_6 F1_6 107.7(4) . .
F2_6 C11_6 F3_6 107.2(4) . .
F3_6 C11_6 C7 113.0(6) . .
F3_6 C11_6 F1_6 101.4(4) . .
F1_11 C11_11 C7B 112.8(6) . .
F2_11 C11_11 C7B 115.4(6) . .
F2_11 C11_11 F1_11 107.7(4) . .
F2_11 C11_11 F3_11 107.2(4) . .
F3_11 C11_11 C7B 111.2(6) . .
F3_11 C11_11 F1_11 101.5(4) . .
C13_13 C12_13 Sn2 115.7(3) . .
C12_13 C13_13 C14_13 112.5(3) . .
C15_13 C14_13 C13_13 114.4(3) . .
C13_14 C12_14 Sn2 116.9(3) . .
C12_14 C13_14 C14_14 112.5(3) . .
C15_14 C14_14 C13_14 114.4(3) . .
F1_5 C11_5 C7 114.7(7) . .
F2_5 C11_5 C7 112.9(7) . .
F2_5 C11_5 F1_5 107.7(4) . .
F2_5 C11_5 F3_5 107.3(4) . .
F3_5 C11_5 C7 112.1(7) . .
F3_5 C11_5 F1_5 101.4(4) . .
F1_7 C11_7 C9 111.3(4) . .
F2_7 C11_7 C9 114.9(5) . .
F2_7 C11_7 F1_7 107.7(4) . .
F2_7 C11_7 F3_7 107.2(4) . .
F3_7 C11_7 C9 113.4(4) . .
F3_7 C11_7 F1_7 101.4(4) . .
F1_10 C11_10 C7B 112.7(6) . .
F2_10 C11_10 C7B 113.9(6) . .
F2_10 C11_10 F1_10 107.7(4) . .
F2_10 C11_10 F3_10 107.3(4) . .
F3_10 C11_10 C7B 112.9(6) . .
F3_10 C11_10 F1_10 101.4(4) . .
F1_12 C11_12 C9B 114.2(5) . .
F2_12 C11_12 C9B 113.9(5) . .
F2_12 C11_12 F1_12 107.7(4) . .
F2_12 C11_12 F3_12 107.2(4) . .
F3_12 C11_12 C9B 111.5(5) . .
F3_12 C11_12 F1_12 101.3(4) . .
C13_8 C12_8 Sn1 116.1(3) . .
C12_8 C13_8 C14_8 112.7(3) . .
C15_8 C14_8 C13_8 114.4(3) . .
C13_4 C12_4 Sn1 117.3(4) . .
C12_4 C13_4 C14_4 112.6(3) . .
C15_4 C14_4 C13_4 114.5(3) . .
C13_9 C12_9 Sn2 115.9(4) . .
C12_9 C13_9 C14_9 112.6(3) . .
C15_9 C14_9 C13_9 114.5(3) . .
C13_1 C12_1 Sn1 121.8(4) . .
C12_1 C13_1 C14_1 112.5(3) . .
C15_1 C14_1 C13_1 114.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.499(7) .
C1 O1 1.273(6) .
C1 O2 1.238(7) .
C2 C3 1.322(8) .
C3 C4 1.489(8) .
C4 N1 1.332(6) .
C4 O3 1.234(6) .
C5 C6 1.385(7) .
C5 C10 1.387(7) .
C5 N1 1.410(6) .
C6 C7 1.384(8) .
C7 C8 1.382(8) .
C7 C11_6 1.509(8) .
C7 C11_5 1.462(8) .
C8 C9 1.377(8) .
C9 C10 1.392(8) .
C9 C11_7 1.476(7) .
O1 Sn1 2.145(3) .
O3 Sn1 2.553(4) 1_455
Sn1 C12_8 2.145(4) .
Sn1 C12_4 2.105(6) .
Sn1 C12_1 2.080(6) .
Sn2 O1B 2.154(4) .
Sn2 C12_13 2.129(4) .
Sn2 C12_14 2.127(4) .
Sn2 C12_9 2.135(6) .
C1B C2B 1.481(7) .
C1B O1B 1.287(6) .
C1B O2B 1.236(7) .
C2B C3B 1.355(8) .
C3B C4B 1.473(8) .
C4B N1B 1.331(7) .
C4B O3B 1.246(6) .
C5B C6B 1.390(7) .
C5B C10B 1.409(8) .
C5B N1B 1.386(7) .
C6B C7B 1.365(8) .
C7B C8B 1.373(9) .
C7B C11_11 1.487(8) .
C7B C11_10 1.498(8) .
C8B C9B 1.385(9) .
C9B C10B 1.386(8) .
C9B C11_12 1.478(8) .
F1_6 C11_6 1.338(5) .
F2_6 C11_6 1.295(5) .
F3_6 C11_6 1.327(5) .
F1_11 C11_11 1.338(5) .
F2_11 C11_11 1.295(5) .
F3_11 C11_11 1.327(5) .
C12_13 C13_13 1.488(4) .
C13_13 C14_13 1.521(2) .
C14_13 C15_13 1.516(3) .
C12_14 C13_14 1.488(4) .
C13_14 C14_14 1.5211(19) .
C14_14 C15_14 1.516(3) .
F1_5 C11_5 1.338(5) .
F2_5 C11_5 1.295(5) .
F3_5 C11_5 1.327(5) .
F1_7 C11_7 1.338(5) .
F2_7 C11_7 1.295(5) .
F3_7 C11_7 1.327(5) .
F1_10 C11_10 1.338(5) .
F2_10 C11_10 1.295(5) .
F3_10 C11_10 1.327(5) .
F1_12 C11_12 1.338(5) .
F2_12 C11_12 1.295(5) .
F3_12 C11_12 1.327(5) .
C12_8 C13_8 1.488(4) .
C13_8 C14_8 1.521(2) .
C14_8 C15_8 1.516(3) .
C12_4 C13_4 1.487(4) .
C13_4 C14_4 1.521(2) .
C14_4 C15_4 1.516(3) .
C12_9 C13_9 1.488(4) .
C13_9 C14_9 1.5209(18) .
C14_9 C15_9 1.516(3) .
C12_1 C13_1 1.487(4) .
C13_1 C14_1 1.521(2) .
C14_1 C15_1 1.516(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 C2 C3 C4 -0.9(13) . . . .
C2 C1 O1 Sn1 173.3(4) . . . .
C2 C3 C4 N1 -8.4(11) . . . .
C2 C3 C4 O3 172.0(7) . . . .
C3 C4 N1 C5 -179.8(5) . . . .
C3 C4 O3 Sn1 31.8(11) . . . 1_455
C5 C6 C7 C8 0.3(8) . . . .
C5 C6 C7 C11_6 176.6(5) . . . .
C5 C6 C7 C11_5 -179.8(6) . . . .
C6 C5 C10 C9 0.9(8) . . . .
C6 C5 N1 C4 -171.7(5) . . . .
C6 C7 C8 C9 0.7(9) . . . .
C6 C7 C11_6 F1_6 -77.9(8) . . . .
C6 C7 C11_6 F2_6 159.3(6) . . . .
C6 C7 C11_6 F3_6 34.8(8) . . . .
C6 C7 C11_5 F1_5 -39.5(9) . . . .
C6 C7 C11_5 F2_5 -163.4(6) . . . .
C6 C7 C11_5 F3_5 75.3(8) . . . .
C7 C8 C9 C10 -0.9(9) . . . .
C7 C8 C9 C11_7 179.8(5) . . . .
C8 C7 C11_6 F1_6 98.4(8) . . . .
C8 C7 C11_6 F2_6 -24.5(9) . . . .
C8 C7 C11_6 F3_6 -148.9(7) . . . .
C8 C7 C11_5 F1_5 140.3(7) . . . .
C8 C7 C11_5 F2_5 16.5(9) . . . .
C8 C7 C11_5 F3_5 -104.8(8) . . . .
C8 C9 C10 C5 0.1(8) . . . .
C8 C9 C11_7 F1_7 103.4(6) . . . .
C8 C9 C11_7 F2_7 -19.3(8) . . . .
C8 C9 C11_7 F3_7 -143.1(5) . . . .
C10 C5 C6 C7 -1.1(8) . . . .
C10 C5 N1 C4 9.4(8) . . . .
C10 C9 C11_7 F1_7 -76.0(6) . . . .
C10 C9 C11_7 F2_7 161.3(5) . . . .
C10 C9 C11_7 F3_7 37.5(7) . . . .
N1 C4 O3 Sn1 -147.8(6) . . . 1_455
N1 C5 C6 C7 179.9(5) . . . .
N1 C5 C10 C9 179.8(5) . . . .
O1 C1 C2 C3 -160.6(7) . . . .
O2 C1 C2 C3 20.3(11) . . . .
O2 C1 O1 Sn1 -7.6(8) . . . .
O3 C4 N1 C5 -0.3(9) . . . .
Sn1 C12_8 C13_8 C14_8 177.9(4) . . . .
Sn1 C12_4 C13_4 C14_4 -178.8(5) . . . .
Sn1 C12_1 C13_1 C14_1 172.7(8) . . . .
Sn2 C12_13 C13_13 C14_13 -177.8(5) . . . .
Sn2 C12_14 C13_14 C14_14 -174.6(5) . . . .
Sn2 C12_9 C13_9 C14_9 -171.9(5) . . . .
C1B C2B C3B C4B 0.5(13) . . . .
C2B C1B O1B Sn2 -179.6(4) . . . .
C2B C3B C4B N1B 7.9(11) . . . .
C2B C3B C4B O3B -171.6(7) . . . .
C3B C4B N1B C5B 179.9(6) . . . .
C5B C6B C7B C8B 0.7(9) . . . .
C5B C6B C7B C11_11 177.9(6) . . . .
C5B C6B C7B C11_10 -175.8(6) . . . .
C6B C5B C10B C9B 0.3(9) . . . .
C6B C5B N1B C4B 174.4(6) . . . .
C6B C7B C8B C9B -0.5(10) . . . .
C6B C7B C11_11 F1_11 -175.6(6) . . . .
C6B C7B C11_11 F2_11 -51.3(8) . . . .
C6B C7B C11_11 F3_11 71.1(8) . . . .
C6B C7B C11_10 F1_10 -134.8(6) . . . .
C6B C7B C11_10 F2_10 102.1(7) . . . .
C6B C7B C11_10 F3_10 -20.6(8) . . . .
C7B C8B C9B C10B 0.2(10) . . . .
C7B C8B C9B C11_12 -180.0(6) . . . .
C8B C7B C11_11 F1_11 1.6(9) . . . .
C8B C7B C11_11 F2_11 125.9(7) . . . .
C8B C7B C11_11 F3_11 -111.7(7) . . . .
C8B C7B C11_10 F1_10 48.6(8) . . . .
C8B C7B C11_10 F2_10 -74.5(8) . . . .
C8B C7B C11_10 F3_10 162.8(6) . . . .
C8B C9B C10B C5B -0.2(10) . . . .
C8B C9B C11_12 F1_12 136.5(7) . . . .
C8B C9B C11_12 F2_12 12.2(9) . . . .
C8B C9B C11_12 F3_12 -109.4(7) . . . .
C10B C5B C6B C7B -0.6(8) . . . .
C10B C5B N1B C4B -7.0(9) . . . .
C10B C9B C11_12 F1_12 -43.7(8) . . . .
C10B C9B C11_12 F2_12 -168.0(6) . . . .
C10B C9B C11_12 F3_12 70.4(7) . . . .
N1B C5B C6B C7B 178.1(5) . . . .
N1B C5B C10B C9B -178.3(6) . . . .
O1B C1B C2B C3B 157.6(7) . . . .
O2B C1B C2B C3B -24.7(11) . . . .
O2B C1B O1B Sn2 2.7(7) . . . .
O3B C4B N1B C5B -0.5(10) . . . .
C11_6 C7 C8 C9 -175.5(6) . . . .
C11_11 C7B C8B C9B -177.6(6) . . . .
C12_13 C13_13 C14_13 C15_13 -176.5(7) . . . .
C12_14 C13_14 C14_14 C15_14 179.3(8) . . . .
C11_5 C7 C8 C9 -179.2(6) . . . .
C11_7 C9 C10 C5 179.4(5) . . . .
C11_10 C7B C8B C9B 176.0(6) . . . .
C11_12 C9B C10B C5B -180.0(6) . . . .
C12_8 C13_8 C14_8 C15_8 178.2(7) . . . .
C12_4 C13_4 C14_4 C15_4 -73.5(10) . . . .
C12_9 C13_9 C14_9 C15_9 -85.9(13) . . . .
C12_1 C13_1 C14_1 C15_1 171.1(13) . . . .
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
1.9703 9.9031 -26.0914 0.0446 0.6534 -0.7507
1.0224 -18.9984 8.1979 -0.2867 0.0708 0.9389
6.0086 -18.0786 -8.8280 -0.5668 0.5651 0.5948
-0.0059 -13.0990 -18.8219 -0.0745 0.8552 0.4661
0.0059 13.0990 18.8219 0.0745 -0.8552 -0.4661
-13.0104 8.0414 0.0130 0.9714 -0.0296 0.0315
-3.9910 -16.0283 -2.7795 0.1197 0.4207 0.8656
6.9815 12.9547 -12.1875 -0.3098 0.0976 -0.9392
-6.9815 -12.9547 12.1875 0.3098 -0.0976 0.9392
-3.0221 20.0128 -6.1963 0.4277 -0.1367 -0.9068
12.9978 -4.0809 -11.0422 -0.8969 0.3176 -0.3112
-12.9978 4.0809 11.0422 0.8969 -0.3176 0.3112
-0.0302 12.9246 -23.1143 0.2029 0.5189 -0.8059
0.0302 -12.9246 23.1143 -0.2029 -0.5189 0.8059
-2.2343 12.7238 -24.1817 0.3550 0.5775 -0.7352
3.8850 16.6913 -9.6590 -0.0679 -0.0254 -0.9974
6.6529 14.4199 -6.3224 -0.2904 -0.1180 -0.9496
-1.8222 4.1296 28.5411 0.0794 -0.9919 0.0993
6.1940 -19.4315 2.3373 -0.6271 0.2233 0.7462
-8.7456 17.9084 0.8257 0.7767 -0.2756 -0.5664
-2.8802 -17.2718 10.4920 -0.0092 -0.0003 1.0000
5.3891 15.6966 0.0976 -0.2106 -0.3397 -0.9167
6.4850 -0.3157 24.4796 -0.5215 -0.8532 0.0127
-1.1975 13.7795 19.3944 0.1620 -0.8754 -0.4554
-3.9802 19.1042 6.2646 0.4461 -0.5186 -0.7294
