#------------------------------------------------------------------------------
#$Date: 2021-06-20 03:52:38 +0300 (Sun, 20 Jun 2021) $
#$Revision: 266587 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/36/1563605.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_1563605
loop_
_publ_author_name
'Heinl, Veronika'
'Seitz, Andreas'
'Balazs, Gabor'
'Seidl, Michael'
'Scheer, Manfred'
_publ_section_title
;
 Transfer of Polyantimony Units
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02498A
_journal_year                    2021
_chemical_formula_moiety         'C26 H42 Sb6 Zr2'
_chemical_formula_sum            'C26 H42 Sb6 Zr2'
_chemical_formula_weight         1267.53
_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     iterative
_audit_creation_date             2020-04-15
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.07.11 svn.r3635 for OlexSys, GUI svn.r5848)
;
_audit_update_record
;
2021-04-23 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                105.899(7)
_cell_angle_beta                 96.387(6)
_cell_angle_gamma                109.955(8)
_cell_formula_units_Z            1
_cell_length_a                   7.7940(6)
_cell_length_b                   10.9301(11)
_cell_length_c                   11.6145(7)
_cell_measurement_reflns_used    4042
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.3610
_cell_measurement_theta_min      4.5400
_cell_volume                     871.21(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement
'olex2.refine 1.3-alpha (Bourhis et al., 2015)'
_computing_structure_solution
'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00 114.00   1.00    5.00    --   43.98  57.00 150.00   96
  2  ω    -20.00  83.00   1.00    5.00    --   43.98 -99.00 -90.00  103
  3  ω    -26.00  70.00   1.00    5.00    --   43.98 -57.00   0.00   96
  4  ω     31.00 131.00   1.00   20.00    --  104.50 -30.00-180.00  100
  5  ω     31.00 131.00   1.00   20.00    --  104.50 -30.00 -30.00  100
  6  ω     21.00 109.00   1.00   20.00    --  104.50 -94.00-120.00   88
  7  ω     78.00 178.00   1.00   20.00    --  104.50  30.00 150.00  100
  8  ω     21.00 109.00   1.00   20.00    --  104.50 -94.00 150.00   88
  9  ω     31.00 131.00   1.00   20.00    --  104.50 -30.00  90.00  100
 10  ω     30.00 136.00   1.00   20.00    --  104.50 -77.00 -30.00  106
 11  ω     18.00 114.00   1.00    5.00    --   43.98  57.00  60.00   96
 12  ω     18.00 106.00   1.00    5.00    --   43.98  57.00-120.00   88
 13  ω     18.00 114.00   1.00    5.00    --   43.98  57.00 -30.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0528989000
_diffrn_orient_matrix_UB_12      0.0290410000
_diffrn_orient_matrix_UB_13      -0.1186786000
_diffrn_orient_matrix_UB_21      0.0003420000
_diffrn_orient_matrix_UB_22      0.1393978000
_diffrn_orient_matrix_UB_23      0.0771761000
_diffrn_orient_matrix_UB_31      0.2093139000
_diffrn_orient_matrix_UB_32      0.0709333000
_diffrn_orient_matrix_UB_33      0.0029572000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6598
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         4.063
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    41.088
_exptl_absorpt_correction_T_max  0.612
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (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            'orangish brown'
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.019
_exptl_crystal_size_min          0.017
_refine_diff_density_max         1.624
_refine_diff_density_min         -1.603
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0367
_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)+(0.0563P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1036
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2672
_reflns_number_total             3080
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc02498a2.cif
_cod_data_source_block           sean242_brownorange_plate2
_cod_original_cell_volume        871.21(13)
_cod_database_code               1563605
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C26H42Zr2Sb6
_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   0.542
_shelx_estimated_absorpt_t_min   0.233
_reflns_odcompleteness_completeness 99.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C1(H1)
2.b Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C7(H7a,H7b,H7c), C11(H11a,H11b,H11c), C9(H9a,H9b,H9c),
 C12(H12a,H12b,H12c), C13(H13a,H13b,H13c)
;
_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 2.000
_oxdiff_exptl_absorpt_empirical_full_min 0.565
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
Sb1 Sb 0.48661(7) 0.82852(4) 0.62048(4) 0.02453(15) Uani 1 1 d . . . . .
Sb3 Sb 0.81024(6) 1.07637(4) 0.41662(4) 0.02448(15) Uani 1 1 d . . . . .
Sb2 Sb 0.81470(6) 1.06586(5) 0.65864(4) 0.02552(15) Uani 1 1 d . . . . .
Zr1 Zr 0.47937(7) 0.84248(5) 0.38001(4) 0.01446(15) Uani 1 1 d . . . . .
C3 C 0.5281(9) 0.6226(6) 0.3121(6) 0.0183(12) Uani 1 1 d . . . . .
H3 H 0.589382 0.599135 0.372970 0.022 Uiso 1 1 calc R U . . .
C4 C 0.6167(9) 0.7021(6) 0.2433(6) 0.0183(12) Uani 1 1 d . . . . .
H4 H 0.748222 0.741369 0.250465 0.022 Uiso 1 1 calc R U . . .
C2 C 0.3317(9) 0.5831(6) 0.2758(6) 0.0208(13) Uani 1 1 d . . . . .
C10 C 0.1757(9) 0.4742(7) 0.3043(6) 0.0234(14) Uani 1 1 d . . . . .
C6 C 0.5042(9) 0.7684(7) 0.0543(6) 0.0235(14) Uani 1 1 d . . . . .
C1 C 0.3042(9) 0.6435(7) 0.1841(6) 0.0210(13) Uani 1 1 d . . . . .
H1 H 0.186572 0.636980 0.144357 0.025 Uiso 1 1 calc R U . . .
C8 C 0.3747(12) 0.8432(8) 0.0359(7) 0.0366(18) Uani 1 1 d . . . . .
H8A H 0.416335 0.930732 0.103850 0.055 Uiso 1 1 calc R U . . .
H8B H 0.246108 0.785245 0.033945 0.055 Uiso 1 1 calc R U . . .
H8C H 0.378819 0.861691 -0.041933 0.055 Uiso 1 1 calc R U . . .
C7 C 0.7071(11) 0.8628(8) 0.0679(6) 0.0319(16) Uani 1 1 d . . . . .
H7A H 0.719647 0.887078 -0.006849 0.048 Uiso 1 1 calc R U . . .
H7B H 0.789570 0.814805 0.080532 0.048 Uiso 1 1 calc R U . . .
H7C H 0.742407 0.946992 0.138572 0.048 Uiso 1 1 calc R U . . .
C11 C 0.2457(11) 0.4411(8) 0.4144(7) 0.0338(17) Uani 1 1 d . . . . .
H11A H 0.342651 0.404960 0.397587 0.051 Uiso 1 1 calc R U . . .
H11B H 0.141174 0.371739 0.430290 0.051 Uiso 1 1 calc R U . . .
H11C H 0.298367 0.525233 0.486629 0.051 Uiso 1 1 calc R U . . .
C9 C 0.4507(11) 0.6396(7) -0.0621(6) 0.0287(16) Uani 1 1 d . . . . .
H9A H 0.321550 0.576397 -0.071886 0.043 Uiso 1 1 calc R U . . .
H9B H 0.535703 0.592597 -0.053360 0.043 Uiso 1 1 calc R U . . .
H9C H 0.461011 0.668771 -0.134585 0.043 Uiso 1 1 calc R U . . .
C5 C 0.4807(9) 0.7147(6) 0.1617(5) 0.0185(13) Uani 1 1 d . . . . .
C12 C 0.0138(10) 0.5187(8) 0.3266(7) 0.0332(17) Uani 1 1 d . . . . .
H12A H 0.054716 0.597118 0.403221 0.050 Uiso 1 1 calc R U . . .
H12B H -0.091068 0.441636 0.332934 0.050 Uiso 1 1 calc R U . . .
H12C H -0.026465 0.546022 0.258039 0.050 Uiso 1 1 calc R U . . .
C13 C 0.1011(12) 0.3412(8) 0.1918(7) 0.0389(19) Uani 1 1 d . . . . .
H13A H 0.066471 0.362057 0.117869 0.058 Uiso 1 1 calc R U . . .
H13B H -0.009266 0.272852 0.203622 0.058 Uiso 1 1 calc R U . . .
H13C H 0.198651 0.303985 0.182396 0.058 Uiso 1 1 calc R U . . .
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'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 '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
4 1 -2 0.0172
-3 7 0 0.0097
2 0 6 0.0042
-4 -1 3 0.0212
3 -7 0 0.0097
5 -4 0 0.0027
-1 0 -6 0.0102
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
_geom_angle_publ_flag
Sb2 Sb1 Sb3 103.108(19) . 2_676 ?
Zr1 Sb1 Sb3 77.792(17) . 2_676 ?
Zr1 Sb1 Sb2 77.841(19) . . ?
Sb2 Sb3 Sb1 101.303(17) . 2_676 ?
Zr1 Sb3 Sb1 75.986(18) . 2_676 ?
Zr1 Sb3 Sb2 77.800(19) . . ?
Sb1 Sb2 Sb3 102.015(19) . . ?
Zr1 Sb2 Sb1 76.581(19) 2_676 . ?
Zr1 Sb2 Sb3 78.364(17) 2_676 . ?
Sb1 Zr1 Sb2 102.54(2) . 2_676 ?
Sb1 Zr1 Zr1 63.846(17) . 2_676 ?
Sb3 Zr1 Sb1 102.33(2) . . ?
Sb3 Zr1 Sb2 104.32(2) . 2_676 ?
Sb3 Zr1 Zr1 65.387(19) . 2_676 ?
Sb2 Zr1 Zr1 64.855(18) 2_676 2_676 ?
C3 Zr1 Sb1 90.46(15) . . ?
C3 Zr1 Sb3 112.30(15) . . ?
C3 Zr1 Sb2 137.39(15) . 2_676 ?
C3 Zr1 Zr1 151.56(15) . 2_676 ?
C3 Zr1 C2 32.8(2) . . ?
C3 Zr1 C1 54.1(2) . . ?
C3 Zr1 C5 54.3(2) . . ?
C4 Zr1 Sb1 117.64(14) . . ?
C4 Zr1 Sb3 87.76(15) . . ?
C4 Zr1 Sb2 134.55(14) . 2_676 ?
C4 Zr1 Zr1 151.83(15) . 2_676 ?
C4 Zr1 C3 32.7(2) . . ?
C4 Zr1 C2 54.3(2) . . ?
C4 Zr1 C1 53.8(2) . . ?
C4 Zr1 C5 32.6(2) . . ?
C2 Zr1 Sb1 94.26(15) . . ?
C2 Zr1 Sb3 141.99(15) . . ?
C2 Zr1 Sb2 105.06(15) . 2_676 ?
C2 Zr1 Zr1 150.92(15) . 2_676 ?
C2 Zr1 C5 54.6(2) . . ?
C1 Zr1 Sb1 125.27(15) . . ?
C1 Zr1 Sb3 127.86(16) . . ?
C1 Zr1 Sb2 86.43(15) . 2_676 ?
C1 Zr1 Zr1 151.24(15) . 2_676 ?
C1 Zr1 C2 32.9(2) . . ?
C1 Zr1 C5 32.7(2) . . ?
C5 Zr1 Sb1 144.54(14) . . ?
C5 Zr1 Sb3 95.88(15) . . ?
C5 Zr1 Sb2 102.04(14) . 2_676 ?
C5 Zr1 Zr1 151.22(14) . 2_676 ?
Zr1 C3 H3 117.4 . . ?
C4 C3 Zr1 73.6(3) . . ?
C4 C3 H3 125.6 . . ?
C4 C3 C2 108.8(6) . . ?
C2 C3 Zr1 75.3(3) . . ?
C2 C3 H3 125.6 . . ?
Zr1 C4 H4 117.2 . . ?
C3 C4 Zr1 73.7(3) . . ?
C3 C4 H4 125.2 . . ?
C3 C4 C5 109.5(6) . . ?
C5 C4 Zr1 75.8(3) . . ?
C5 C4 H4 125.2 . . ?
C3 C2 Zr1 71.9(3) . . ?
C3 C2 C10 128.2(6) . . ?
C3 C2 C1 106.1(6) . . ?
C10 C2 Zr1 129.8(4) . . ?
C1 C2 Zr1 73.0(4) . . ?
C1 C2 C10 124.5(6) . . ?
C2 C10 C13 107.8(6) . . ?
C11 C10 C2 112.0(6) . . ?
C11 C10 C12 109.2(6) . . ?
C11 C10 C13 108.0(6) . . ?
C12 C10 C2 111.6(6) . . ?
C12 C10 C13 108.2(6) . . ?
C8 C6 C9 108.4(6) . . ?
C7 C6 C8 109.8(6) . . ?
C7 C6 C9 107.9(6) . . ?
C5 C6 C8 112.5(6) . . ?
C5 C6 C7 111.8(5) . . ?
C5 C6 C9 106.3(5) . . ?
Zr1 C1 H1 117.9 . . ?
C2 C1 Zr1 74.0(3) . . ?
C2 C1 H1 125.3 . . ?
C5 C1 Zr1 74.5(3) . . ?
C5 C1 C2 109.4(6) . . ?
C5 C1 H1 125.3 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C5 Zr1 71.7(3) . . ?
C4 C5 C6 128.8(6) . . ?
C4 C5 C1 106.2(5) . . ?
C6 C5 Zr1 128.7(4) . . ?
C1 C5 Zr1 72.8(3) . . ?
C1 C5 C6 124.1(6) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Sb3 2.8783(6) 2_676 ?
Sb1 Sb2 2.8381(7) . ?
Sb1 Zr1 2.8340(7) . ?
Sb3 Sb2 2.8414(7) . ?
Sb3 Zr1 2.8332(7) . ?
Sb2 Zr1 2.8360(6) 2_676 ?
Zr1 Zr1 3.6763(10) 2_676 ?
Zr1 C3 2.488(6) . ?
Zr1 C4 2.488(6) . ?
Zr1 C2 2.532(6) . ?
Zr1 C1 2.519(6) . ?
Zr1 C5 2.541(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(9) . ?
C3 C2 1.419(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.410(9) . ?
C2 C10 1.524(10) . ?
C2 C1 1.431(9) . ?
C10 C11 1.516(10) . ?
C10 C12 1.523(10) . ?
C10 C13 1.540(10) . ?
C6 C8 1.532(10) . ?
C6 C7 1.528(10) . ?
C6 C9 1.554(9) . ?
C6 C5 1.520(9) . ?
C1 H1 0.9500 . ?
C1 C5 1.423(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
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
_geom_torsion_publ_flag
Zr1 C3 C4 C5 -68.0(4) . . . . ?
Zr1 C3 C2 C10 -126.9(6) . . . . ?
Zr1 C3 C2 C1 65.6(4) . . . . ?
Zr1 C4 C5 C6 125.3(6) . . . . ?
Zr1 C4 C5 C1 -65.1(4) . . . . ?
Zr1 C2 C10 C11 -77.9(7) . . . . ?
Zr1 C2 C10 C12 44.9(8) . . . . ?
Zr1 C2 C10 C13 163.5(5) . . . . ?
Zr1 C2 C1 C5 66.8(4) . . . . ?
Zr1 C1 C5 C4 64.3(4) . . . . ?
Zr1 C1 C5 C6 -125.5(6) . . . . ?
C3 C4 C5 Zr1 66.6(4) . . . . ?
C3 C4 C5 C6 -168.1(6) . . . . ?
C3 C4 C5 C1 1.5(7) . . . . ?
C3 C2 C10 C11 20.3(9) . . . . ?
C3 C2 C10 C12 143.0(7) . . . . ?
C3 C2 C10 C13 -98.4(8) . . . . ?
C3 C2 C1 Zr1 -64.8(4) . . . . ?
C3 C2 C1 C5 2.0(7) . . . . ?
C4 C3 C2 Zr1 -66.6(4) . . . . ?
C4 C3 C2 C10 166.5(6) . . . . ?
C4 C3 C2 C1 -1.0(7) . . . . ?
C2 C3 C4 Zr1 67.7(4) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C2 C1 C5 Zr1 -66.4(4) . . . . ?
C2 C1 C5 C4 -2.1(7) . . . . ?
C2 C1 C5 C6 168.1(5) . . . . ?
C10 C2 C1 Zr1 127.1(6) . . . . ?
C10 C2 C1 C5 -166.2(6) . . . . ?
C1 C2 C10 C11 -174.3(6) . . . . ?
C1 C2 C10 C12 -51.5(8) . . . . ?
C1 C2 C10 C13 67.1(8) . . . . ?
C8 C6 C5 Zr1 -49.5(8) . . . . ?
C8 C6 C5 C4 -146.7(7) . . . . ?
C8 C6 C5 C1 45.4(9) . . . . ?
C7 C6 C5 Zr1 74.5(7) . . . . ?
C7 C6 C5 C4 -22.7(9) . . . . ?
C7 C6 C5 C1 169.4(6) . . . . ?
C9 C6 C5 Zr1 -168.0(4) . . . . ?
C9 C6 C5 C4 94.8(8) . . . . ?
C9 C6 C5 C1 -73.1(8) . . . . ?
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
4.4691 0.9403 -2.4649 0.0834 -0.0576 0.9948
-3.0065 6.9942 -0.0030 0.3625 0.9737 -0.1332
2.1206 -0.0756 5.6304 -0.7826 0.4247 0.4552
-4.3785 -1.0555 3.0837 -0.1650 0.0894 -0.9822
3.0065 -6.9942 0.0030 -0.3625 -0.9737 0.1332
4.8152 -4.3391 0.1951 -0.4039 -0.5882 0.7007
-1.4821 -0.4957 -5.9330 0.7681 -0.5275 -0.3629
