#------------------------------------------------------------------------------
#$Date: 2021-10-06 17:01:20 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269660 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/88/7128838.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_7128838
loop_
_publ_author_name
'Borys, Andryj M.'
'Gil-Negrete, Jose M'
'Hevia, Eva'
_publ_section_title
;
 Atom-efficient transition-metal-free arylation of
 N,O-acetals using diarylzinc reagents through Zn/Zn
 cooperativity.
;
_journal_issue                   71
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8905
_journal_page_last               8908
_journal_paper_doi               10.1039/d1cc04137a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C28 H12 F20 O4 Zn4, C7 H8'
_chemical_formula_sum            'C35 H20 F20 O4 Zn4'
_chemical_formula_weight         1145.99
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2021-07-27 deposited with the CCDC.	2021-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                85.6520(10)
_cell_angle_beta                 82.5450(10)
_cell_angle_gamma                84.9310(10)
_cell_formula_units_Z            2
_cell_length_a                   10.17870(10)
_cell_length_b                   10.3481(2)
_cell_length_c                   19.0323(3)
_cell_measurement_reflns_used    33961
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      77.935
_cell_measurement_theta_min      2.34
_cell_volume                     1975.75(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_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    -31.00  50.00   0.50    0.50    --  -21.00  55.00 141.00  162
  2  ω     76.00 118.00   0.50    0.50    --   47.91  55.00 141.00   84
  3  ω    -23.00  60.00   0.50    0.50    --   47.91 -55.00  -1.00  166
  4  ω    148.00 176.00   0.50    1.80    --  113.25  55.00 141.00   56
  5  ω    100.00 139.00   0.50    1.80    --  113.25  55.00 141.00   78
  6  ω    -93.00  -5.00   0.50    0.50    --  -21.00 -61.00 150.00  176
  7  ω    -87.00 -17.00   0.50    0.50    --  -21.00 -55.00  -1.00  140
  8  ω     -4.00  21.00   0.50    0.50    --   28.00  97.00 175.17   50
  9  ω      0.00  26.00   0.50    0.50    --   32.00  97.00 -17.71   52
 10  ω     10.00  41.00   0.50    0.50    --   40.00  92.00-116.69   62
 11  ω     12.00  37.00   0.50    0.50    --   40.00  88.00 121.16   50
 12  ω     14.00  39.00   0.50    0.50    --   44.00  92.00-102.52   50
 13  ω     17.00  43.00   0.50    0.50    --   44.00  89.00  21.97   52
 14  ω     36.00  95.00   0.50    0.50    --   47.91-125.00 -60.00  118
 15  ω     26.00  52.00   0.50    0.50    --   47.91  77.00   0.00   52
 16  ω     34.00  96.00   0.50    0.50    --   47.91-125.00-150.00  124
 17  ω     31.00  57.00   0.50    0.50    --   52.00  75.00 170.28   52
 18  ω     37.00  68.00   0.50    0.50    --   60.00  77.00-166.46   62
 19  ω     37.00  65.00   0.50    0.50    --   60.00  77.00-117.99   56
 20  ω     41.00  76.00   0.50    0.50    --   64.00  77.00-154.97   70
 21  ω     41.00  67.00   0.50    0.50    --   64.00  77.00  19.00   52
 22  ω     43.00  79.00   0.50    0.50    --   64.00  77.00 141.27   72
 23  ω     41.00  71.00   0.50    0.50    --   64.00  77.00-104.88   60
 24  ω    107.00 137.00   0.50    0.50    --   64.00  77.00-154.97   60
 25  ω    111.00 136.00   0.50    0.50    --   64.00  77.00-104.88   50
 26  ω     88.00 120.00   0.50    0.50    --   68.00  77.00 -57.95   64
 27  ω     45.00  80.00   0.50    0.50    --   68.00  77.00 114.21   70
 28  ω    105.00 131.00   0.50    0.50    --   68.00  77.00  78.27   52
 29  ω     46.00  76.00   0.50    0.50    --   68.00  75.00 -13.72   60
 30  ω     45.00  70.00   0.50    0.50    --   68.00  77.00 -57.95   50
 31  ω     47.00  78.00   0.50    0.50    --   68.00  75.00  45.83   62
 32  ω    104.00 130.00   0.50    0.50    --   68.00  76.00 -87.59   52
 33  ω    112.00 139.00   0.50    0.50    --   68.00  77.00 114.21   54
 34  ω     46.00  77.00   0.50    0.50    --   68.00  76.00 -87.59   62
 35  ω     45.00  88.00   0.50    0.50    --   68.00  77.00  78.27   86
 36  ω     50.00 109.00   0.50    0.50    --   72.00  75.00   8.77  118
 37  ω    118.00 143.00   0.50    0.50    --   80.00  67.00 132.81   50
 38  ω     61.00  97.00   0.50    0.50    --   80.00  67.00 132.81   72
 39  ω     68.00  96.00   0.50    1.80    --   84.00  60.00 -45.98   56
 40  ω     71.00 156.00   0.50    1.80    --   84.00  55.00  35.02  170
 41  ω     69.00  97.00   0.50    1.80    --   84.00  60.00   5.91   56
 42  ω     75.00 165.00   0.50    1.80    --   92.00  62.00  64.83  180
 43  ω    130.00 172.00   0.50    1.80    --  113.25  77.00  60.00   84
 44  ω     91.00 117.00   0.50    1.80    --  113.25  77.00  60.00   52
 45  ω     42.00  67.00   0.50    1.80    --  113.25 -61.00  90.00   50
 46  ω     97.00 177.00   0.50    1.80    --  113.25  61.00-180.00  160
 47  ω     74.00 106.00   0.50    1.80    --  113.25 -94.00  90.00   64
 48  ω     97.00 168.00   0.50    1.80    --  113.25  61.00  30.00  142
 49  ω     46.00 106.00   0.50    1.80    --  113.25 -94.00 -30.00  120
 50  ω    131.00 157.00   0.50    1.80    --  113.25  61.00 120.00   52
 51  ω    133.00 175.00   0.50    1.80    --  113.25  77.00  90.00   84
 52  ω     97.00 127.00   0.50    1.80    --  113.25  61.00 120.00   60
 53  ω     91.00 122.00   0.50    1.80    --  113.25  77.00  90.00   62
 54  ω    136.00 162.00   0.50    1.80    --  113.25  77.00 -60.00   52
 55  ω     97.00 174.00   0.50    1.80    --  113.25  61.00 -30.00  154
 56  ω     91.00 117.00   0.50    1.80    --  113.25  77.00 -60.00   52
 57  ω     97.00 177.00   0.50    1.80    --  113.25  61.00-120.00  160
 58  ω    151.00 176.00   0.50    1.80    --  113.25  77.00 150.00   50
 59  ω     43.00  68.00   0.50    1.80    --  113.25 -94.00  90.00   50
 60  ω    126.00 177.00   0.50    1.80    --  113.25  77.00-150.00  102
 61  ω     97.00 146.00   0.50    1.80    --  113.25  61.00-150.00   98
 62  ω     91.00 120.00   0.50    1.80    --  113.25  77.00 -30.00   58
 63  ω    103.00 162.00   0.50    1.80    --  113.25  61.00  60.00  118
 64  ω     98.00 136.00   0.50    1.80    --  113.25  61.00 150.00   76
 65  ω    139.00 165.00   0.50    1.80    --  113.25  61.00 150.00   52
 66  ω     45.00  71.00   0.50    1.80    --  113.25 -94.00  60.00   52
 67  ω     97.00 142.00   0.50    1.80    --  113.25  61.00 -90.00   90
 68  ω     91.00 131.00   0.50    1.80    --  113.25  77.00 150.00   80
 69  ω     92.00 118.00   0.50    1.80    --  113.25  77.00-150.00   52
 70  ω     77.00 106.00   0.50    1.80    --  113.25 -98.00-139.04   58
 71  ω     55.00 104.00   0.50    1.80    --  113.25 -94.00 -60.00   98
 72  ω     98.00 156.00   0.50    1.80    --  113.25  61.00   0.00  116
 73  ω     43.00  69.00   0.50    1.80    --  113.25 -98.00-139.04   52
 74  ω    107.00 174.00   0.50    1.80    --  113.25 125.00 -60.00  134
 75  ω    126.00 152.00   0.50    1.80    --  113.25  77.00-180.00   52
 76  ω     54.00 111.00   0.50    1.80    --  113.25-125.00-180.00  114
 77  ω     42.00 103.00   0.50    1.80    --  113.25 -94.00 -90.00  122
 78  ω     91.00 116.00   0.50    1.80    --  113.25  77.00-180.00   50
 79  ω     97.00 139.00   0.50    1.80    --  113.25  61.00  90.00   84
 80  ω     98.00 149.00   0.50    1.80    --  113.25  61.00 -60.00  102
 81  ω    113.00 144.00   0.50    1.80    --  113.25 125.00-180.00   62
 82  ω    132.00 177.00   0.50    1.80    --  113.25  77.00 -90.00   90
 83  ω    138.00 176.00   0.50    1.80    --  113.25  77.00 120.00   76
 84  ω     46.00 104.00   0.50    1.80    --  113.25 -94.00  30.00  116
 85  ω     92.00 118.00   0.50    1.80    --  113.25  77.00 -90.00   52
 86  ω    105.00 158.00   0.50    1.80    --  113.25 125.00  60.00  106
 87  ω     92.00 118.00   0.50    1.80    --  113.25  77.00 120.00   52
 88  ω     91.00 140.00   0.50    1.80    --  113.25  77.00-120.00   98
 89  ω     91.00 175.00   0.50    1.80    --  113.25  77.00   0.00  168
 90  ω     48.00  97.00   0.50    1.80    --  113.25 -77.00 -30.00   98
 91  ω     46.00  96.00   0.50    1.80    --  113.25 -77.00  90.00  100
 92  ω     43.00  74.00   0.50    1.80    --  113.25 -94.00-180.00   62
 93  ω     80.00 105.00   0.50    1.80    --  113.25 -94.00-180.00   50
 94  ω     78.00 105.00   0.50    1.80    --  113.25 -94.00  60.00   54
 95  ω    121.00 170.00   0.50    1.80    --  113.25 125.00   0.00   98
;
_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      -0.0812653
_diffrn_orient_matrix_UB_12      -0.1193459
_diffrn_orient_matrix_UB_13      0.018653
_diffrn_orient_matrix_UB_21      -0.100591
_diffrn_orient_matrix_UB_22      0.0799318
_diffrn_orient_matrix_UB_23      0.0505458
_diffrn_orient_matrix_UB_31      -0.0820044
_diffrn_orient_matrix_UB_32      0.0424335
_diffrn_orient_matrix_UB_33      -0.0615614
_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  0.0322
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49800
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_min         2.346
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.998
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.62722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_description       plate
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.00045(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         7249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0441P)²+1.3094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0803
_reflns_Friedel_coverage         0
_reflns_number_gt                6804
_reflns_number_total             7249
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04137a2.cif
_cod_data_source_block           21EH056_AMB-398
_cod_depositor_comments
'Adding full bibliography for 7128836--7128839.cif.'
_cod_database_code               7128838
_shelx_estimated_absorpt_t_min   0.603
_shelx_estimated_absorpt_t_max   0.819
_oxdiff_exptl_absorpt_empirical_details
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.997
_oxdiff_exptl_absorpt_empirical_full_min 0.608
_shelx_shelxl_version_number     2018/3
_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:
 C30(H30), C34(H34), C32(H32), C33(H33), C31(H31)
        2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C27(H27A,H27B,
 H27C), C35(H35A,H35B,H35C)
;
loop_
_symmetry_equiv_pos_as_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
Zn1 Zn 0.32199(3) 0.44624(3) 0.29171(2) 0.03621(9) Uani 1 1 d . . . . .
Zn3 Zn 0.11273(3) 0.33428(3) 0.22230(2) 0.03943(9) Uani 1 1 d . . . . .
Zn2 Zn 0.40111(3) 0.21778(3) 0.20238(2) 0.03581(9) Uani 1 1 d . . . . .
Zn4 Zn 0.22885(3) 0.17956(3) 0.34277(2) 0.03782(9) Uani 1 1 d . . . . .
F16 F -0.36104(15) 0.45601(17) 0.05620(8) 0.0555(4) Uani 1 1 d . . . . .
O1 O 0.40282(14) 0.25904(15) 0.30448(8) 0.0338(3) Uani 1 1 d . . . . .
F18 F -0.19078(14) 0.39995(17) 0.27495(7) 0.0543(4) Uani 1 1 d . . . . .
O2 O 0.29757(14) 0.39903(15) 0.19395(8) 0.0343(3) Uani 1 1 d . . . . .
O3 O 0.14498(15) 0.36323(16) 0.32256(8) 0.0385(3) Uani 1 1 d . . . . .
F24 F 0.11722(16) -0.09670(16) 0.36961(8) 0.0548(4) Uani 1 1 d . . . . .
F15 F -0.11718(17) 0.39107(18) -0.01206(8) 0.0611(4) Uani 1 1 d . . . . .
O4 O 0.21710(15) 0.15747(15) 0.23853(8) 0.0373(3) Uani 1 1 d . . . . .
F20 F 0.26928(17) 0.22032(16) 0.49830(9) 0.0586(4) Uani 1 1 d . . . . .
F14 F 0.09127(15) 0.33211(18) 0.06196(8) 0.0582(4) Uani 1 1 d . . . . .
F17 F -0.39877(14) 0.45610(17) 0.20066(8) 0.0559(4) Uani 1 1 d . . . . .
F6 F 0.38878(18) 0.73259(16) 0.22777(9) 0.0621(4) Uani 1 1 d . . . . .
F8 F 0.70176(16) 0.11673(17) 0.21220(10) 0.0619(4) Uani 1 1 d . . . . .
F23 F 0.08594(19) -0.25353(16) 0.48834(10) 0.0693(5) Uani 1 1 d . . . . .
F2 F 0.3490(2) 0.48304(17) 0.44522(9) 0.0678(5) Uani 1 1 d . . . . .
F12 F 0.40151(19) 0.1891(2) 0.04286(9) 0.0764(5) Uani 1 1 d . . . . .
F4 F 0.47961(18) 0.90756(19) 0.43480(12) 0.0798(6) Uani 1 1 d . . . . .
F21 F 0.2356(2) 0.0629(2) 0.61789(9) 0.0724(5) Uani 1 1 d . . . . .
F22 F 0.1424(2) -0.1732(2) 0.61351(10) 0.0805(6) Uani 1 1 d . . . . .
F9 F 0.90008(17) 0.05799(19) 0.10961(13) 0.0813(6) Uani 1 1 d . . . . .
F5 F 0.4595(2) 0.93332(17) 0.29310(12) 0.0778(5) Uani 1 1 d . . . . .
F3 F 0.4184(2) 0.6838(2) 0.51058(11) 0.0871(7) Uani 1 1 d . . . . .
F10 F 0.8489(2) 0.0576(2) -0.02681(12) 0.0931(7) Uani 1 1 d . . . . .
F11 F 0.6004(3) 0.1256(3) -0.06048(10) 0.0988(7) Uani 1 1 d . . . . .
C19 C 0.1951(2) 0.0673(2) 0.42946(13) 0.0403(5) Uani 1 1 d . . . . .
C17 C -0.2755(2) 0.4284(2) 0.16641(13) 0.0407(5) Uani 1 1 d . . . . .
C18 C -0.1683(2) 0.3990(2) 0.20347(12) 0.0390(5) Uani 1 1 d . . . . .
C16 C -0.2579(2) 0.4277(2) 0.09360(13) 0.0414(5) Uani 1 1 d . . . . .
C1 C 0.3705(2) 0.5988(2) 0.33393(13) 0.0406(5) Uani 1 1 d . . . . .
C14 C -0.0292(2) 0.3661(2) 0.09827(13) 0.0416(5) Uani 1 1 d . . . . .
C13 C -0.0411(2) 0.3676(2) 0.17094(13) 0.0390(5) Uani 1 1 d . . . . .
C15 C -0.1334(2) 0.3959(2) 0.05904(13) 0.0428(5) Uani 1 1 d . . . . .
C24 C 0.1483(2) -0.0535(3) 0.43046(13) 0.0432(5) Uani 1 1 d . . . . .
C6 C 0.3984(2) 0.7157(2) 0.29802(14) 0.0461(6) Uani 1 1 d . . . . .
C20 C 0.2235(2) 0.1025(3) 0.49422(13) 0.0448(5) Uani 1 1 d . . . . .
C7 C 0.5441(2) 0.1550(2) 0.13102(14) 0.0437(5) Uani 1 1 d . . . . .
C8 C 0.6723(3) 0.1190(2) 0.14533(15) 0.0480(6) Uani 1 1 d . . . . .
C23 C 0.1308(3) -0.1356(3) 0.49099(15) 0.0509(6) Uani 1 1 d . . . . .
C25 C 0.5175(2) 0.2312(3) 0.34331(13) 0.0431(5) Uani 1 1 d . . . . .
H25A H 0.586977 0.288275 0.323753 0.065 Uiso 1 1 calc R U . . .
H25B H 0.551608 0.140275 0.338743 0.065 Uiso 1 1 calc R U . . .
H25C H 0.490884 0.246308 0.393566 0.065 Uiso 1 1 calc R U . . .
C22 C 0.1607(3) -0.0959(3) 0.55373(15) 0.0555(7) Uani 1 1 d . . . . .
C21 C 0.2076(3) 0.0243(3) 0.55610(14) 0.0516(6) Uani 1 1 d . . . . .
C2 C 0.3794(3) 0.5931(3) 0.40546(14) 0.0485(6) Uani 1 1 d . . . . .
C26 C 0.3204(2) 0.4855(3) 0.13050(13) 0.0438(5) Uani 1 1 d . . . . .
H26A H 0.24439 0.550245 0.128503 0.066 Uiso 1 1 calc R U . . .
H26B H 0.330855 0.434892 0.088369 0.066 Uiso 1 1 calc R U . . .
H26C H 0.401189 0.529684 0.131866 0.066 Uiso 1 1 calc R U . . .
C4 C 0.4457(3) 0.8075(3) 0.40170(18) 0.0578(8) Uani 1 1 d . . . . .
C9 C 0.7756(3) 0.0874(3) 0.09309(19) 0.0582(7) Uani 1 1 d . . . . .
C12 C 0.5245(3) 0.1546(3) 0.06127(15) 0.0545(7) Uani 1 1 d . . . . .
C5 C 0.4356(3) 0.8196(3) 0.33036(18) 0.0548(7) Uani 1 1 d . . . . .
C28 C 0.1705(3) 0.0451(3) 0.21088(16) 0.0548(7) Uani 1 1 d . . . . .
H28A H 0.080601 0.031068 0.233961 0.082 Uiso 1 1 calc R U . . .
H28B H 0.230323 -0.031885 0.220506 0.082 Uiso 1 1 calc R U . . .
H28C H 0.169033 0.060295 0.159522 0.082 Uiso 1 1 calc R U . . .
C3 C 0.4159(3) 0.6941(3) 0.44031(16) 0.0580(8) Uani 1 1 d . . . . .
C10 C 0.7505(3) 0.0887(3) 0.02446(18) 0.0649(9) Uani 1 1 d . . . . .
C27 C 0.0526(3) 0.4285(3) 0.37611(15) 0.0562(7) Uani 1 1 d . . . . .
H27A H 0.086827 0.414825 0.422148 0.084 Uiso 1 1 calc R U . . .
H27B H -0.034148 0.392768 0.379587 0.084 Uiso 1 1 calc R U . . .
H27C H 0.04312 0.521839 0.362626 0.084 Uiso 1 1 calc R U . . .
C11 C 0.6251(4) 0.1226(3) 0.00717(16) 0.0670(8) Uani 1 1 d . . . . .
C29 C 0.8031(4) -0.2513(3) 0.1662(2) 0.0707(9) Uani 1 1 d . . . . .
C30 C 0.7828(4) -0.2730(4) 0.2386(2) 0.0838(11) Uani 1 1 d . . . . .
H30 H 0.695154 -0.279341 0.262089 0.101 Uiso 1 1 calc R U . . .
C34 C 0.9273(4) -0.2436(3) 0.1330(2) 0.0789(10) Uani 1 1 d . . . . .
H34 H 0.941649 -0.229582 0.082749 0.095 Uiso 1 1 calc R U . . .
C32 C 1.0180(4) -0.2766(4) 0.2426(2) 0.0796(10) Uani 1 1 d . . . . .
H32 H 1.093349 -0.284617 0.267791 0.095 Uiso 1 1 calc R U . . .
C33 C 1.0321(4) -0.2555(4) 0.1708(3) 0.0853(11) Uani 1 1 d . . . . .
H33 H 1.118814 -0.249007 0.146092 0.102 Uiso 1 1 calc R U . . .
C31 C 0.8911(5) -0.2860(4) 0.2783(2) 0.0931(13) Uani 1 1 d . . . . .
H31 H 0.877605 -0.300806 0.328539 0.112 Uiso 1 1 calc R U . . .
C35 C 0.6848(5) -0.2352(4) 0.1243(3) 0.1056(15) Uani 1 1 d . . . . .
H35A H 0.628139 -0.306953 0.13827 0.158 Uiso 1 1 calc R U . . .
H35B H 0.716311 -0.235832 0.073443 0.158 Uiso 1 1 calc R U . . .
H35C H 0.633638 -0.152457 0.134223 0.158 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
Zn Zn -1.5491 0.6778 '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 1 -1 0.0445
-1 -1 1 0.0463
-1 0 -1 0.0744
1 0 1 0.057
-1 0 1 0.0465
1 0 -1 0.0559
-1 1 1 0.0439
1 -1 -1 0.0479
1 -1 0 0.0517
-1 1 -1 0.0554
0 -1 -1 0.0371
0 1 1 0.0149
0 1 0 0.021
-1 -1 -12 0.0656
2 -4 -10 0.0485
-2 -7 -2 0.0277
1 -6 4 0.0358
-4 -4 -9 0.0601
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
Zn3 Zn1 Zn2 61.219(10) . . ?
Zn3 Zn1 Zn4 59.564(10) . . ?
Zn2 Zn1 Zn4 59.838(10) . . ?
O1 Zn1 Zn3 86.12(4) . . ?
O1 Zn1 Zn2 42.06(4) . . ?
O1 Zn1 Zn4 41.83(4) . . ?
O1 Zn1 O3 83.55(6) . . ?
O2 Zn1 Zn3 42.67(4) . . ?
O2 Zn1 Zn2 43.41(4) . . ?
O2 Zn1 Zn4 85.99(4) . . ?
O2 Zn1 O1 85.06(6) . . ?
O2 Zn1 O3 84.64(6) . . ?
O3 Zn1 Zn3 42.25(4) . . ?
O3 Zn1 Zn2 86.67(5) . . ?
O3 Zn1 Zn4 41.89(4) . . ?
C1 Zn1 Zn3 145.33(7) . . ?
C1 Zn1 Zn2 149.55(7) . . ?
C1 Zn1 Zn4 137.49(8) . . ?
C1 Zn1 O1 127.16(8) . . ?
C1 Zn1 O2 136.38(9) . . ?
C1 Zn1 O3 123.02(8) . . ?
Zn1 Zn3 Zn2 59.453(10) . . ?
Zn1 Zn3 Zn4 60.910(10) . . ?
Zn4 Zn3 Zn2 59.696(10) . . ?
O2 Zn3 Zn1 41.77(4) . . ?
O2 Zn3 Zn2 42.38(4) . . ?
O2 Zn3 Zn4 86.48(4) . . ?
O2 Zn3 O4 83.77(6) . . ?
O3 Zn3 Zn1 43.18(4) . . ?
O3 Zn3 Zn2 85.84(4) . . ?
O3 Zn3 Zn4 42.64(5) . . ?
O3 Zn3 O2 84.66(6) . . ?
O3 Zn3 O4 84.72(6) . . ?
O4 Zn3 Zn1 86.04(4) . . ?
O4 Zn3 Zn2 41.56(4) . . ?
O4 Zn3 Zn4 42.44(4) . . ?
C13 Zn3 Zn1 147.30(7) . . ?
C13 Zn3 Zn2 140.67(7) . . ?
C13 Zn3 Zn4 145.68(7) . . ?
C13 Zn3 O2 127.43(8) . . ?
C13 Zn3 O3 133.47(9) . . ?
C13 Zn3 O4 126.28(8) . . ?
Zn1 Zn2 Zn3 59.329(10) . . ?
Zn1 Zn2 Zn4 60.705(10) . . ?
Zn4 Zn2 Zn3 59.231(10) . . ?
O1 Zn2 Zn1 42.65(4) . . ?
O1 Zn2 Zn3 84.98(4) . . ?
O1 Zn2 Zn4 42.31(4) . . ?
O1 Zn2 O2 84.00(6) . . ?
O1 Zn2 O4 84.09(6) . . ?
O2 Zn2 Zn1 41.76(4) . . ?
O2 Zn2 Zn3 41.66(4) . . ?
O2 Zn2 Zn4 85.61(4) . . ?
O4 Zn2 Zn1 86.14(4) . . ?
O4 Zn2 Zn3 41.86(4) . . ?
O4 Zn2 Zn4 42.11(4) . . ?
O4 Zn2 O2 83.35(6) . . ?
C7 Zn2 Zn1 140.26(7) . . ?
C7 Zn2 Zn3 143.17(8) . . ?
C7 Zn2 Zn4 150.55(8) . . ?
C7 Zn2 O1 131.24(9) . . ?
C7 Zn2 O2 123.83(9) . . ?
C7 Zn2 O4 133.11(8) . . ?
Zn3 Zn4 Zn1 59.526(10) . . ?
Zn3 Zn4 Zn2 61.073(10) . . ?
Zn2 Zn4 Zn1 59.457(10) . . ?
O1 Zn4 Zn1 41.90(4) . . ?
O1 Zn4 Zn3 86.15(4) . . ?
O1 Zn4 Zn2 41.81(4) . . ?
O1 Zn4 O3 84.08(6) . . ?
O3 Zn4 Zn1 42.34(4) . . ?
O3 Zn4 Zn3 42.19(4) . . ?
O3 Zn4 Zn2 86.67(4) . . ?
O4 Zn4 Zn1 85.29(4) . . ?
O4 Zn4 Zn3 43.01(5) . . ?
O4 Zn4 Zn2 42.36(4) . . ?
O4 Zn4 O1 83.84(6) . . ?
O4 Zn4 O3 84.84(6) . . ?
C19 Zn4 Zn1 141.17(8) . . ?
C19 Zn4 Zn3 146.73(7) . . ?
C19 Zn4 Zn2 145.82(7) . . ?
C19 Zn4 O1 126.83(8) . . ?
C19 Zn4 O3 127.14(8) . . ?
C19 Zn4 O4 133.52(9) . . ?
Zn2 O1 Zn1 95.29(6) . . ?
Zn2 O1 Zn4 95.88(6) . . ?
Zn4 O1 Zn1 96.27(6) . . ?
C25 O1 Zn1 119.74(13) . . ?
C25 O1 Zn2 124.13(14) . . ?
C25 O1 Zn4 119.19(14) . . ?
Zn1 O2 Zn3 95.56(6) . . ?
Zn1 O2 Zn2 94.83(6) . . ?
Zn3 O2 Zn2 95.96(6) . . ?
C26 O2 Zn1 123.75(14) . . ?
C26 O2 Zn3 118.99(13) . . ?
C26 O2 Zn2 121.16(14) . . ?
Zn3 O3 Zn1 94.57(6) . . ?
Zn3 O3 Zn4 95.18(7) . . ?
Zn4 O3 Zn1 95.77(6) . . ?
C27 O3 Zn1 116.27(16) . . ?
C27 O3 Zn3 126.72(16) . . ?
C27 O3 Zn4 121.30(15) . . ?
Zn2 O4 Zn3 96.58(7) . . ?
Zn4 O4 Zn3 94.56(7) . . ?
Zn4 O4 Zn2 95.53(6) . . ?
C28 O4 Zn3 117.58(15) . . ?
C28 O4 Zn2 120.82(16) . . ?
C28 O4 Zn4 125.19(15) . . ?
C24 C19 Zn4 123.25(19) . . ?
C24 C19 C20 115.2(2) . . ?
C20 C19 Zn4 121.52(19) . . ?
F17 C17 C18 121.0(2) . . ?
F17 C17 C16 119.4(2) . . ?
C16 C17 C18 119.6(2) . . ?
F18 C18 C17 117.4(2) . . ?
F18 C18 C13 119.6(2) . . ?
C17 C18 C13 123.0(2) . . ?
F16 C16 C17 120.7(2) . . ?
F16 C16 C15 119.9(2) . . ?
C17 C16 C15 119.4(2) . . ?
C6 C1 Zn1 125.75(19) . . ?
C2 C1 Zn1 119.30(19) . . ?
C2 C1 C6 115.0(2) . . ?
F14 C14 C13 119.2(2) . . ?
F14 C14 C15 117.0(2) . . ?
C13 C14 C15 123.8(2) . . ?
C18 C13 Zn3 123.41(18) . . ?
C14 C13 Zn3 121.46(17) . . ?
C14 C13 C18 115.1(2) . . ?
F15 C15 C16 119.3(2) . . ?
F15 C15 C14 121.6(2) . . ?
C16 C15 C14 119.0(2) . . ?
F24 C24 C19 119.6(2) . . ?
F24 C24 C23 117.1(2) . . ?
C19 C24 C23 123.3(3) . . ?
F6 C6 C1 119.6(2) . . ?
F6 C6 C5 117.1(2) . . ?
C1 C6 C5 123.3(3) . . ?
F20 C20 C19 119.2(2) . . ?
F20 C20 C21 117.0(2) . . ?
C21 C20 C19 123.8(3) . . ?
C8 C7 Zn2 123.5(2) . . ?
C12 C7 Zn2 120.9(2) . . ?
C12 C7 C8 115.3(2) . . ?
F8 C8 C7 119.9(2) . . ?
F8 C8 C9 117.1(3) . . ?
C7 C8 C9 123.0(3) . . ?
F23 C23 C24 120.5(3) . . ?
F23 C23 C22 120.4(2) . . ?
C22 C23 C24 119.1(3) . . ?
O1 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
O1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F22 C22 C23 120.1(3) . . ?
F22 C22 C21 119.6(3) . . ?
C23 C22 C21 120.2(2) . . ?
F21 C21 C20 121.7(3) . . ?
F21 C21 C22 119.9(2) . . ?
C20 C21 C22 118.4(3) . . ?
F2 C2 C1 118.8(2) . . ?
F2 C2 C3 117.2(3) . . ?
C1 C2 C3 124.0(3) . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F4 C4 C5 120.6(3) . . ?
F4 C4 C3 119.6(3) . . ?
C5 C4 C3 119.8(2) . . ?
F9 C9 C8 120.6(3) . . ?
F9 C9 C10 120.2(3) . . ?
C10 C9 C8 119.2(3) . . ?
F12 C12 C7 119.0(2) . . ?
F12 C12 C11 117.5(3) . . ?
C7 C12 C11 123.6(3) . . ?
F5 C5 C6 121.1(3) . . ?
F5 C5 C4 119.6(3) . . ?
C4 C5 C6 119.2(3) . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F3 C3 C2 121.0(3) . . ?
F3 C3 C4 120.3(3) . . ?
C4 C3 C2 118.7(3) . . ?
F10 C10 C9 120.1(3) . . ?
F10 C10 C11 119.5(3) . . ?
C9 C10 C11 120.4(3) . . ?
O3 C27 H27A 109.5 . . ?
O3 C27 H27B 109.5 . . ?
O3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F11 C11 C12 121.0(3) . . ?
F11 C11 C10 120.5(3) . . ?
C10 C11 C12 118.5(3) . . ?
C30 C29 C35 119.6(4) . . ?
C34 C29 C30 119.7(4) . . ?
C34 C29 C35 120.7(4) . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(4) . . ?
C31 C30 H30 119.8 . . ?
C29 C34 H34 119.8 . . ?
C29 C34 C33 120.3(4) . . ?
C33 C34 H34 119.8 . . ?
C33 C32 H32 120.8 . . ?
C33 C32 C31 118.5(4) . . ?
C31 C32 H32 120.8 . . ?
C34 C33 C32 122.6(4) . . ?
C34 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.5(4) . . ?
C32 C31 H31 120.7 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
Zn1 Zn3 3.0037(4) . ?
Zn1 Zn2 3.0076(4) . ?
Zn1 Zn4 3.0456(4) . ?
Zn1 O1 2.0463(15) . ?
Zn1 O2 2.0102(15) . ?
Zn1 O3 2.0619(16) . ?
Zn1 C1 1.953(2) . ?
Zn3 Zn2 3.0609(4) . ?
Zn3 Zn4 3.0049(4) . ?
Zn3 O2 2.0456(15) . ?
Zn3 O3 2.0262(16) . ?
Zn3 O4 2.0561(16) . ?
Zn3 C13 1.944(2) . ?
Zn2 Zn4 3.0193(4) . ?
Zn2 O1 2.0235(15) . ?
Zn2 O2 2.0744(15) . ?
Zn2 O4 2.0440(15) . ?
Zn2 C7 1.959(2) . ?
Zn4 O1 2.0432(15) . ?
Zn4 O3 2.0437(16) . ?
Zn4 O4 2.0341(16) . ?
Zn4 C19 1.955(2) . ?
F16 C16 1.343(3) . ?
O1 C25 1.457(3) . ?
F18 C18 1.351(3) . ?
O2 C26 1.454(3) . ?
O3 C27 1.457(3) . ?
F24 C24 1.357(3) . ?
F15 C15 1.346(3) . ?
O4 C28 1.452(3) . ?
F20 C20 1.354(3) . ?
F14 C14 1.359(3) . ?
F17 C17 1.354(3) . ?
F6 C6 1.350(3) . ?
F8 C8 1.343(3) . ?
F23 C23 1.347(3) . ?
F2 C2 1.355(3) . ?
F12 C12 1.354(3) . ?
F4 C4 1.344(3) . ?
F21 C21 1.343(3) . ?
F22 C22 1.343(3) . ?
F9 C9 1.348(4) . ?
F5 C5 1.351(4) . ?
F3 C3 1.337(3) . ?
F10 C10 1.340(3) . ?
F11 C11 1.341(4) . ?
C19 C24 1.374(4) . ?
C19 C20 1.384(4) . ?
C17 C18 1.375(3) . ?
C17 C16 1.374(4) . ?
C18 C13 1.383(3) . ?
C16 C15 1.374(4) . ?
C1 C6 1.377(4) . ?
C1 C2 1.373(4) . ?
C14 C13 1.374(3) . ?
C14 C15 1.375(3) . ?
C24 C23 1.380(4) . ?
C6 C5 1.382(4) . ?
C20 C21 1.377(4) . ?
C7 C8 1.381(4) . ?
C7 C12 1.368(4) . ?
C8 C9 1.385(4) . ?
C23 C22 1.370(4) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C22 C21 1.377(4) . ?
C2 C3 1.381(4) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C4 C5 1.370(5) . ?
C4 C3 1.372(5) . ?
C9 C10 1.362(5) . ?
C12 C11 1.392(4) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C10 C11 1.369(5) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C29 C30 1.372(6) . ?
C29 C34 1.345(5) . ?
C29 C35 1.518(6) . ?
C30 H30 0.95 . ?
C30 C31 1.407(6) . ?
C34 H34 0.95 . ?
C34 C33 1.353(6) . ?
C32 H32 0.95 . ?
C32 C33 1.359(6) . ?
C32 C31 1.387(6) . ?
C33 H33 0.95 . ?
C31 H31 0.95 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C25 H25C F3 0.98 2.34 3.143(3) 139 2_666 yes
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
Zn1 C1 C6 F6 2.2(3) . . . . ?
Zn1 C1 C6 C5 -178.27(19) . . . . ?
Zn1 C1 C2 F2 -2.6(3) . . . . ?
Zn1 C1 C2 C3 178.4(2) . . . . ?
Zn2 C7 C8 F8 5.0(3) . . . . ?
Zn2 C7 C8 C9 -173.2(2) . . . . ?
Zn2 C7 C12 F12 -5.0(4) . . . . ?
Zn2 C7 C12 C11 173.9(2) . . . . ?
Zn4 C19 C24 F24 -3.3(3) . . . . ?
Zn4 C19 C24 C23 176.59(19) . . . . ?
Zn4 C19 C20 F20 3.5(3) . . . . ?
Zn4 C19 C20 C21 -176.8(2) . . . . ?
F16 C16 C15 F15 -1.2(4) . . . . ?
F16 C16 C15 C14 -179.4(2) . . . . ?
F18 C18 C13 Zn3 -4.0(3) . . . . ?
F18 C18 C13 C14 178.4(2) . . . . ?
F24 C24 C23 F23 0.6(4) . . . . ?
F24 C24 C23 C22 -179.8(2) . . . . ?
F20 C20 C21 F21 0.2(4) . . . . ?
F20 C20 C21 C22 179.8(2) . . . . ?
F14 C14 C13 Zn3 4.5(3) . . . . ?
F14 C14 C13 C18 -177.9(2) . . . . ?
F14 C14 C15 F15 0.3(4) . . . . ?
F14 C14 C15 C16 178.4(2) . . . . ?
F17 C17 C18 F18 -0.5(3) . . . . ?
F17 C17 C18 C13 178.7(2) . . . . ?
F17 C17 C16 F16 0.9(4) . . . . ?
F17 C17 C16 C15 -178.1(2) . . . . ?
F6 C6 C5 F5 0.8(4) . . . . ?
F6 C6 C5 C4 179.5(2) . . . . ?
F8 C8 C9 F9 -1.0(4) . . . . ?
F8 C8 C9 C10 -179.8(2) . . . . ?
F23 C23 C22 F22 -1.6(4) . . . . ?
F23 C23 C22 C21 179.5(2) . . . . ?
F2 C2 C3 F3 -1.2(4) . . . . ?
F2 C2 C3 C4 -179.2(2) . . . . ?
F12 C12 C11 F11 -0.2(5) . . . . ?
F12 C12 C11 C10 179.4(3) . . . . ?
F4 C4 C5 F5 -0.3(4) . . . . ?
F4 C4 C5 C6 -179.0(2) . . . . ?
F4 C4 C3 F3 1.1(4) . . . . ?
F4 C4 C3 C2 179.1(2) . . . . ?
F22 C22 C21 F21 0.5(4) . . . . ?
F22 C22 C21 C20 -179.0(2) . . . . ?
F9 C9 C10 F10 1.6(4) . . . . ?
F9 C9 C10 C11 -177.9(3) . . . . ?
F10 C10 C11 F11 -0.4(5) . . . . ?
F10 C10 C11 C12 -179.9(3) . . . . ?
C19 C24 C23 F23 -179.3(2) . . . . ?
C19 C24 C23 C22 0.2(4) . . . . ?
C19 C20 C21 F21 -179.6(2) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C17 C18 C13 Zn3 176.86(19) . . . . ?
C17 C18 C13 C14 -0.7(4) . . . . ?
C17 C16 C15 F15 177.8(2) . . . . ?
C17 C16 C15 C14 -0.4(4) . . . . ?
C18 C17 C16 F16 180.0(2) . . . . ?
C18 C17 C16 C15 0.9(4) . . . . ?
C16 C17 C18 F18 -179.5(2) . . . . ?
C16 C17 C18 C13 -0.3(4) . . . . ?
C1 C6 C5 F5 -178.7(2) . . . . ?
C1 C6 C5 C4 0.0(4) . . . . ?
C1 C2 C3 F3 177.7(2) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C13 C14 C15 F15 -178.9(2) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
C15 C14 C13 Zn3 -176.3(2) . . . . ?
C15 C14 C13 C18 1.3(4) . . . . ?
C24 C19 C20 F20 -179.6(2) . . . . ?
C24 C19 C20 C21 0.2(4) . . . . ?
C24 C23 C22 F22 178.9(2) . . . . ?
C24 C23 C22 C21 0.0(4) . . . . ?
C6 C1 C2 F2 177.7(2) . . . . ?
C6 C1 C2 C3 -1.2(4) . . . . ?
C20 C19 C24 F24 179.8(2) . . . . ?
C20 C19 C24 C23 -0.3(3) . . . . ?
C7 C8 C9 F9 177.3(2) . . . . ?
C7 C8 C9 C10 -1.6(4) . . . . ?
C7 C12 C11 F11 -179.1(3) . . . . ?
C7 C12 C11 C10 0.4(5) . . . . ?
C8 C7 C12 F12 -179.8(2) . . . . ?
C8 C7 C12 C11 -1.0(4) . . . . ?
C8 C9 C10 F10 -179.5(3) . . . . ?
C8 C9 C10 C11 1.0(4) . . . . ?
C23 C22 C21 F21 179.5(2) . . . . ?
C23 C22 C21 C20 0.0(4) . . . . ?
C2 C1 C6 F6 -178.2(2) . . . . ?
C2 C1 C6 C5 1.3(4) . . . . ?
C9 C10 C11 F11 179.1(3) . . . . ?
C9 C10 C11 C12 -0.4(5) . . . . ?
C12 C7 C8 F8 179.7(2) . . . . ?
C12 C7 C8 C9 1.5(4) . . . . ?
C5 C4 C3 F3 -176.4(2) . . . . ?
C5 C4 C3 C2 1.6(4) . . . . ?
C3 C4 C5 F5 177.2(2) . . . . ?
C3 C4 C5 C6 -1.5(4) . . . . ?
C29 C30 C31 C32 -0.1(6) . . . . ?
C29 C34 C33 C32 0.5(6) . . . . ?
C30 C29 C34 C33 -0.8(5) . . . . ?
C34 C29 C30 C31 0.6(6) . . . . ?
C33 C32 C31 C30 -0.1(6) . . . . ?
C31 C32 C33 C34 0.0(6) . . . . ?
C35 C29 C30 C31 -178.9(4) . . . . ?
C35 C29 C34 C33 178.7(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
1.0002 1.0004 -0.9986 -0.2193 -0.0711 0.0219
-1.0002 -1.0004 0.9986 0.2193 0.0711 -0.0219
-1.0001 0.0003 -1.0009 0.0626 0.05 0.1436
1.0001 -0.0003 1.0009 -0.0626 -0.05 -0.1436
-1.0002 -0.0003 0.9991 0.1 0.1511 0.0205
1.0002 0.0003 -0.9991 -0.1 -0.1511 -0.0205
-1.0002 0.9998 0.9997 -0.0194 0.2311 0.0629
1.0002 -0.9998 -0.9997 0.0194 -0.2311 -0.0629
1.0001 -1.0001 0.0004 0.0381 -0.1805 -0.1245
-1 1.0004 -1.0004 -0.0568 0.13 0.186
0 -0.9998 -1.0006 0.1007 -0.1305 0.0192
0 0.9998 1.0006 -0.1007 0.1305 -0.0192
0 1.0001 0.0005 -0.1193 0.08 0.0424
-1.3505 -0.5898 -12.3185 -0.0496 -0.5339 0.8441
1.6517 -3.6478 -9.6427 0.1213 -0.9451 0.3034
-1.6553 -6.5959 -2.3127 0.8786 -0.4776 -0.0018
0.9159 -6.1095 3.7947 0.7255 -0.3887 -0.568
-4.0851 -3.5797 -8.9802 0.5917 -0.3291 0.7359
