#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:15:22 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289561 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/47/7714746.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_7714746
loop_
_publ_author_name
'Orihashi, Kana'
'Yamauchi, Akio'
'Inoue, Miku'
'Parmar, Bhavesh'
'Fujiwara, Saiya'
'Kimizuka, Nobuo'
'Asada, Mizue'
'Nakamura, Toshikazu'
'Yanai, Nobuhiro'
_publ_section_title
;
 Radical qubits photo-generated in acene-based metal-organic frameworks.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              872
_journal_page_last               876
_journal_paper_doi               10.1039/d3dt03959e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C100 N8 O24 Zn6, 6(C3 N O), C4, [+ solvents]'
_chemical_formula_sum            'C100 H59 N8 O24 Zn6'
_chemical_formula_weight         2148.77
_chemical_name_systematic        DAT-MOF-3
_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
_audit_creation_date             2023-11-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-11-26 deposited with the CCDC.	2023-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                101.451(2)
_cell_angle_beta                 110.314(2)
_cell_angle_gamma                90.019(2)
_cell_formula_units_Z            2
_cell_length_a                   18.5415(5)
_cell_length_b                   18.8522(3)
_cell_length_c                   23.5975(5)
_cell_measurement_reflns_used    27251
_cell_measurement_temperature    99.93(14)
_cell_measurement_theta_max      78.9320
_cell_measurement_theta_min      3.3360
_cell_volume                     7559.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_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      99.93(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00 -24.00   0.50    0.31    --  -31.57 138.00 -51.00   84
  2  ω    -68.00 -21.00   0.50    0.31    --  -31.57 132.00 132.00   94
  3  ω     34.00 100.00   0.50    0.31    --   31.57-132.00  62.00  132
  4  ω     47.00  97.00   0.50    0.31    --   31.57-138.00-113.00  100
  5  ω   -125.00 -90.00   0.50    1.24    --  -80.04-132.00  62.00   70
  6  ω    -72.00 -47.00   0.50    1.24    --  -80.04 138.00 -51.00   50
  7  ω   -146.00-121.00   0.50    1.24    --  -80.04-138.00-113.00   50
  8  ω    -80.00 -54.00   0.50    1.24    --  -80.04 132.00 132.00   52
  9  ω     39.00 101.00   0.50    1.24    --   80.04-132.00  62.00  124
 10  ω    103.00 128.00   0.50    1.24    --   80.04 132.00 132.00   50
 11  ω     29.00 108.00   0.50    1.24    --   80.04-138.00-113.00  158
 12  ω   -106.00 -64.00   0.50    1.29    -- -104.00 138.00 -51.00   84
 13  ω    -87.00 -62.00   0.50    1.29    -- -104.00 132.00 132.00   50
 14  ω   -116.00 -90.00   0.50    1.29    -- -104.00-138.00-113.00   52
 15  ω     94.00 119.00   0.50    1.29    --  128.50 132.00 132.00   50
 16  ω     53.00  78.00   0.50    1.29    --  128.50-138.00-113.00   50
 17  ω     48.00  73.00   0.50    1.29    --  128.50-132.00  62.00   50
 18  ω     22.00  47.00   0.50    0.31    --  -31.57  19.00  90.00   50
 19  ω     24.00  50.00   0.50    0.31    --  -31.57  19.00-180.00   52
 20  ω     21.00  50.00   0.50    0.31    --  -31.57  19.00  30.00   58
 21  ω      0.00  45.00   0.50    0.31    --  -31.57  38.00 -90.00   90
 22  ω     21.00  50.00   0.50    0.31    --  -31.57  19.00  60.00   58
 23  ω     24.00  50.00   0.50    0.31    --  -31.57  19.00 -60.00   52
 24  ω    -57.00 -26.00   0.50    0.31    --   31.57 -19.00 120.00   62
 25  ω    -53.00 -20.00   0.50    0.31    --   31.57 -19.00-180.00   66
 26  ω    -62.00 -20.00   0.50    0.31    --   31.57 -19.00 -30.00   84
 27  ω    -43.00  18.00   0.50    0.31    --   31.57 -38.00 -90.00  122
 28  ω    -58.00 -32.00   0.50    0.31    --   31.57 -19.00  60.00   52
 29  ω    -44.00   0.00   0.50    1.24    --  -80.04  61.00 150.00   88
 30  ω    -26.00   2.00   0.50    1.24    --  -80.04  45.00   0.00   56
 31  ω    -27.00  -1.00   0.50    1.24    --  -80.04  45.00 150.00   52
 32  ω    -71.00  -5.00   0.50    1.24    --  -80.04  77.00 -60.00  132
 33  ω   -164.00-125.00   0.50    1.24    --  -80.04 -30.00   0.00   78
 34  ω    -75.00 -20.00   0.50    1.24    --  -80.04 -30.00   0.00  110
 35  ω   -118.00 -89.00   0.50    1.24    --  -80.04 -30.00   0.00   58
 36  ω   -156.00 -88.00   0.50    1.24    --  -80.04 -61.00-150.00  136
 37  ω    -26.00   0.00   0.50    1.24    --  -80.04  45.00 -60.00   52
 38  ω     94.00 163.00   0.50    1.24    --   80.04  61.00  60.00  138
 39  ω     -6.00  19.00   0.50    1.24    --   80.04 -45.00 120.00   50
 40  ω     93.00 163.00   0.50    1.24    --   80.04  61.00-180.00  140
 41  ω     21.00  92.00   0.50    1.24    --   80.04 -94.00  90.00  142
 42  ω     25.00  50.00   0.50    1.24    --   80.04 -61.00  30.00   50
 43  ω     -2.00  52.00   0.50    1.24    --   80.04 -61.00-150.00  108
 44  ω     -4.00  24.00   0.50    1.24    --   80.04 -45.00-150.00   56
 45  ω    -61.00 -21.00   0.50    1.29    -- -104.00  77.00 120.00   80
 46  ω    -52.00 -27.00   0.50    1.29    -- -104.00  63.00  90.00   50
 47  ω    -73.00 -48.00   0.50    1.29    -- -104.00  77.00-120.00   50
 48  ω    -51.00 -24.00   0.50    1.29    -- -104.00  63.00 -60.00   54
 49  ω    -49.00 -23.00   0.50    1.29    -- -104.00  63.00-120.00   52
 50  ω   -146.00 -59.00   0.50    1.29    -- -104.00 -12.00 -90.00  174
 51  ω    -49.00 -23.00   0.50    1.29    -- -104.00  63.00 -30.00   52
 52  ω    -49.00 -21.00   0.50    1.29    -- -104.00  63.00 -90.00   56
 53  ω    -51.00 -22.00   0.50    1.29    -- -104.00  63.00  60.00   58
 54  ω    106.00 159.00   0.50    1.29    --  128.50 111.00 120.00  106
 55  ω     41.00  76.00   0.50    1.29    --  128.50 -77.00-120.00   70
 56  ω     35.00  93.00   0.50    1.29    --  128.50 -91.00  90.00  116
 57  ω     90.00 127.00   0.50    1.29    --  128.50  50.00  90.00   74
 58  ω     88.00 177.00   0.50    1.29    --  128.50  50.00-120.00  178
 59  ω     35.00  93.00   0.50    1.29    --  128.50 -91.00-120.00  116
 60  ω     68.00  93.00   0.50    1.29    --  128.50 -91.00 -30.00   50
 61  ω     35.00  61.00   0.50    1.29    --  128.50 -91.00 -30.00   52
 62  ω     38.00  93.00   0.50    1.29    --  128.50 -91.00 -60.00  110
 63  ω     37.00  93.00   0.50    1.29    --  128.50 -91.00 150.00  112
 64  ω     68.00  93.00   0.50    1.29    --  128.50 -91.00-180.00   50
 65  ω     35.00  61.00   0.50    1.29    --  128.50 -91.00-180.00   52
 66  ω     35.00  93.00   0.50    1.29    --  128.50 -91.00  60.00  116
 67  ω     60.00  87.00   0.50    1.29    --  128.50-111.00 150.00   54
 68  ω    108.00 142.00   0.50    1.29    --  128.50 111.00-180.00   68
 69  ω     63.00  93.00   0.50    1.29    --  128.50 -91.00  30.00   60
 70  ω     43.00  88.00   0.50    1.29    --  128.50-111.00 -30.00   90
 71  ω    109.00 145.00   0.50    1.29    --  128.50  77.00 120.00   72
 72  ω    124.00 151.00   0.50    1.29    --  128.50  77.00  30.00   54
 73  ω    131.00 175.00   0.50    1.29    --  128.50  50.00 -60.00   88
 74  ω     39.00  93.00   0.50    1.29    --  128.50 -91.00 -90.00  108
 75  ω     68.00  93.00   0.50    1.29    --  128.50 -91.00 120.00   50
 76  ω    110.00 152.00   0.50    1.29    --  128.50  77.00   0.00   84
 77  ω     37.00  63.00   0.50    1.29    --  128.50 -91.00 120.00   52
 78  ω     43.00  88.00   0.50    1.29    --  128.50-111.00-120.00   90
 79  ω     48.00  77.00   0.50    1.29    --  128.50 -77.00 150.00   58
 80  ω     91.00 178.00   0.50    1.29    --  128.50  50.00-180.00  174
 81  ω     40.00  82.00   0.50    1.29    --  128.50-107.00  37.16   84
 82  ω     60.00  93.00   0.50    1.29    --  128.50-111.00  90.00   66
 83  ω     45.00  93.00   0.50    1.29    --  128.50-111.00   0.00   96
 84  ω     50.00  93.00   0.50    1.29    --  128.50-111.00-150.00   86
 85  ω     68.00  93.00   0.50    1.29    --  128.50 -91.00-150.00   50
 86  ω    109.00 166.00   0.50    1.29    --  128.50  77.00 -90.00  114
 87  ω     54.00  79.00   0.50    1.29    --  128.50 -78.00 165.56   50
 88  ω     38.00  63.00   0.50    1.29    --  128.50 -91.00-150.00   50
 89  ω     68.00  93.00   0.50    1.29    --  128.50-111.00 -60.00   50
 90  ω     65.00  93.00   0.50    1.29    --  128.50 -91.00   0.00   56
 91  ω     57.00  93.00   0.50    1.29    --  128.50-111.00  60.00   72
 92  ω     37.00  62.00   0.50    1.29    --  128.50 -91.00   0.00   50
 93  ω    151.00 176.00   0.50    1.29    --  128.50  38.00 -90.00   50
 94  ω    143.00 177.00   0.50    1.29    --  128.50 111.00-120.00   68
 95  ω    111.00 174.00   0.50    1.29    --  128.50 111.00  90.00  126
 96  ω    128.00 171.00   0.50    1.29    --  128.50  77.00  60.00   86
 97  ω     91.00 136.00   0.50    1.29    --  128.50  38.00 -90.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0769468000
_diffrn_orient_matrix_UB_12      0.0152956000
_diffrn_orient_matrix_UB_13      0.0097471000
_diffrn_orient_matrix_UB_21      -0.0427467000
_diffrn_orient_matrix_UB_22      -0.0179334000
_diffrn_orient_matrix_UB_23      -0.0705350000
_diffrn_orient_matrix_UB_31      -0.0120919000
_diffrn_orient_matrix_UB_32      -0.0802240000
_diffrn_orient_matrix_UB_33      0.0019007000
_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  0.0599
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            92099
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.105
_diffrn_reflns_theta_min         2.398
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    0.944
_exptl_crystal_description       plate
_exptl_crystal_F_000             2174
_refine_diff_density_max         2.125
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1246
_refine_ls_number_reflns         31500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.1110
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1680P)²+63.8598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3064
_refine_ls_wR_factor_ref         0.3154
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25830
_reflns_number_total             31500
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03959e2.cif
_cod_data_source_block           231025_ta-mof_orihashi_auto
_cod_depositor_comments
'Adding full bibliography for 7714745--7714746.cif.'
_cod_database_code               7714746
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O Zn'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 97.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C051(H05A,H05B), C053(H05C,H05D), C055(H05E,H05F)
2.b Aromatic/amide H refined with riding coordinates:
 C015(H015), C01B(H01B), C01E(H01E), C01I(H01I), C01K(H01K), C01P(H01P),
 C01Q(H01Q), C01R(H01R), C01T(H01T), C01X(H01X), C01Y(H01Y), C01Z(H01Z),
 C020(H020), C021(H021), C023(H023), C024(H024), C026(H026), C027(H027),
 C028(H028), C029(H029), C02A(H02A), C02D(H02D), C02E(H02E), C02G(H02G),
 C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L), C02O(H02O), C02Q(H02Q),
 C02X(H02X), C02Y(H02Y), C032(H032), C033(H033), C034(H034), C036(H036),
 C038(H038), C039(H039), C03A(H03A), C03B(H03B), C03C(H03C), C03D(H03D),
 C03E(H03E), C03G(H03G), C03J(H03J), C03O(H03O), C044(H044), C046(H046),
 C04J(H04J), C04M(H04M), C04R(H04R), C04V(H04V), C04W(H04W)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.571
_oxdiff_exptl_absorpt_empirical_full_min 0.401
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
Zn01 Zn 0.500000 1.000000 1.000000 0.01646(19) Uani 1 2 d S . P . .
Zn02 Zn 0.00224(3) 0.75021(3) 1.00198(3) 0.01601(16) Uani 1 1 d . . . . .
Zn03 Zn 0.93097(4) 0.69494(4) 0.85247(3) 0.01987(16) Uani 1 1 d . . . . .
Zn04 Zn 0.57367(4) 0.51558(4) 0.14891(3) 0.01990(16) Uani 1 1 d . . . . .
Zn05 Zn 0.500000 0.500000 0.000000 0.01657(19) Uani 1 2 d S . P . .
Zn06 Zn 0.43139(4) 0.97948(4) 0.85152(3) 0.01880(16) Uani 1 1 d . . . . .
Zn07 Zn 0.07327(4) 0.80639(4) 0.14994(3) 0.01974(16) Uani 1 1 d . . . . .
O008 O 0.6131(2) 0.5430(2) 0.03378(18) 0.0230(8) Uani 1 1 d . . . . .
O009 O 0.4903(2) 0.05511(19) -0.07463(18) 0.0218(7) Uani 1 1 d . . . . .
O00A O 0.5266(2) 0.4390(2) 0.07399(18) 0.0239(8) Uani 1 1 d . . . . .
O00B O 0.0409(2) 0.8116(2) 0.9558(2) 0.0275(8) Uani 1 1 d . . . . .
O00C O 0.5385(2) 0.9123(2) 0.9559(2) 0.0261(8) Uani 1 1 d . . . . .
O00D O 0.9859(2) 0.65655(19) 0.92649(18) 0.0233(7) Uani 1 1 d . . . . .
O00E O 0.1507(2) 0.7399(2) 0.14090(19) 0.0287(8) Uani 1 1 d . . . . .
O00F O 0.9658(2) 0.6927(2) 0.05358(19) 0.0271(8) Uani 1 1 d . . . . .
O00G O 0.8432(2) 0.7458(2) 0.86054(19) 0.0307(9) Uani 1 1 d . . . . .
O00H O 0.0233(2) 0.8467(2) 0.07599(18) 0.0280(8) Uani 1 1 d . . . . .
O00I O 0.5114(2) 0.9101(2) 0.85589(19) 0.0288(8) Uani 1 1 d . . . . .
O00J O 0.0125(2) 0.7658(3) 0.8564(2) 0.0344(9) Uani 1 1 d . . . . .
O00K O 0.8879(2) 0.7691(2) 0.96469(19) 0.0256(8) Uani 1 1 d . . . . .
O00L O 0.1160(2) 0.7266(2) 0.03857(19) 0.0264(8) Uani 1 1 d . . . . .
O00M O 0.4638(2) 0.5803(2) 0.05422(19) 0.0257(8) Uani 1 1 d . . . . .
O00N O 0.3414(2) 0.9330(2) 0.8570(2) 0.0328(9) Uani 1 1 d . . . . .
O00O O 0.3846(2) 0.9644(2) 0.95954(18) 0.0246(8) Uani 1 1 d . . . . .
O00P O 0.6486(2) 0.5783(2) 0.13757(19) 0.0298(9) Uani 1 1 d . . . . .
O00Q O 0.4793(2) 0.5618(3) 0.1492(2) 0.0371(10) Uani 1 1 d . . . . .
O00R O 0.9790(2) 0.7568(3) 0.1491(2) 0.0387(10) Uani 1 1 d . . . . .
O00S O 0.6374(3) 0.3934(2) 0.1215(2) 0.0417(11) Uani 1 1 d . . . . .
O00T O 0.3871(3) 0.1035(2) -0.1287(2) 0.0367(10) Uani 1 1 d . . . . .
O00U O 0.1346(3) 0.9179(3) 0.1221(2) 0.0428(11) Uani 1 1 d . . . . .
O00V O 0.8829(3) 0.5831(2) 0.8721(2) 0.0424(11) Uani 1 1 d . . . . .
C00W C 0.1604(3) 0.7194(3) 0.0902(3) 0.0234(10) Uani 1 1 d . . . . .
N00X N 0.1240(3) 0.8533(3) 0.2380(3) 0.0370(12) Uani 1 1 d . . . . .
N00Y N 0.6257(3) 0.5168(3) 0.2382(2) 0.0336(11) Uani 1 1 d . . . . .
C00Z C 0.6581(3) 0.5746(3) 0.0854(3) 0.0235(11) Uani 1 1 d . . . . .
C010 C 0.9431(3) 0.7110(3) 0.0996(3) 0.0264(11) Uani 1 1 d . . . . .
N011 N 0.8997(3) 0.6530(3) 0.7627(3) 0.0374(12) Uani 1 1 d . . . . .
C012 C 0.4423(3) 0.5852(3) 0.0984(3) 0.0239(11) Uani 1 1 d . . . . .
C013 C 0.0537(3) 0.8045(3) 0.9078(2) 0.0239(11) Uani 1 1 d . . . . .
N014 N 0.4012(3) 0.9783(3) 0.7618(3) 0.0355(11) Uani 1 1 d . . . . .
C015 C 0.7477(3) 0.8242(3) 0.9663(3) 0.0294(12) Uani 1 1 d . . . . .
H015 H 0.785198 0.819972 1.004708 0.035 Uiso 1 1 calc R U . . .
C016 C 0.3688(3) 0.6180(3) 0.0961(3) 0.0292(12) Uani 1 1 d . . . . .
C017 C 0.5521(3) 0.8972(3) 0.9076(3) 0.0235(11) Uani 1 1 d . . . . .
C018 C 0.7311(3) 0.6121(3) 0.0890(3) 0.0296(12) Uani 1 1 d . . . . .
C019 C 0.5701(4) 0.3862(3) 0.0807(3) 0.0278(12) Uani 1 1 d . . . . .
C01A C 0.2600(3) 0.9059(3) 0.9091(3) 0.0280(12) Uani 1 1 d . . . . .
C01B C 0.3210(3) 0.6344(3) 0.0417(3) 0.0297(12) Uani 1 1 d . . . . .
H01B H 0.335503 0.624567 0.006239 0.036 Uiso 1 1 calc R U . . .
C01C C 0.8693(3) 0.6771(4) 0.0947(3) 0.0324(13) Uani 1 1 d . . . . .
C01D C 0.4812(3) 0.1830(3) -0.0410(3) 0.0231(10) Uani 1 1 d . . . . .
C01E C 0.6811(3) 0.8544(3) 0.9656(3) 0.0282(11) Uani 1 1 d . . . . .
H01E H 0.673959 0.872331 1.003675 0.034 Uiso 1 1 calc R U . . .
C01F C 0.0680(3) 0.9033(3) 0.0814(2) 0.0238(11) Uani 1 1 d . . . . .
C01G C 0.8365(3) 0.7691(3) 0.9134(3) 0.0281(12) Uani 1 1 d . . . . .
C01H C 0.7620(3) 0.7997(3) 0.9126(3) 0.0321(12) Uani 1 1 d . . . . .
C01I C 0.2491(4) 0.9070(3) 0.9648(3) 0.0314(12) Uani 1 1 d . . . . .
H01I H 0.287937 0.928625 1.003054 0.038 Uiso 1 1 calc R U . . .
C01J C 0.5406(3) 0.3151(3) 0.0371(2) 0.0222(10) Uani 1 1 d . . . . .
C01K C 0.1803(3) 0.8760(3) 0.9633(3) 0.0292(12) Uani 1 1 d . . . . .
H01K H 0.172107 0.877034 1.000939 0.035 Uiso 1 1 calc R U . . .
C01L C 0.2331(3) 0.6824(3) 0.0917(3) 0.0295(12) Uani 1 1 d . . . . .
C01M C 0.9733(4) 0.5473(3) 0.9601(3) 0.0311(12) Uani 1 1 d . . . . .
C01N C 0.0312(4) 0.9528(3) 0.0387(3) 0.0301(12) Uani 1 1 d . . . . .
C01O C 0.9455(4) 0.5976(3) 0.9178(3) 0.0351(14) Uani 1 1 d . . . . .
C01P C 0.5592(3) 0.1909(3) -0.0037(3) 0.0269(12) Uani 1 1 d . . . . .
H01P H 0.591521 0.151998 -0.004871 0.032 Uiso 1 1 calc R U . . .
C01Q C 0.2517(3) 0.6652(3) 0.0381(3) 0.0323(13) Uani 1 1 d . . . . .
H01Q H 0.217642 0.674322 0.000073 0.039 Uiso 1 1 calc R U . . .
C01R C 0.0460(4) 1.0565(3) -0.0032(3) 0.0309(12) Uani 1 1 d . . . . .
H01R H 0.077526 1.094678 -0.005602 0.037 Uiso 1 1 calc R U . . .
C01S C 0.4476(4) 0.1107(3) -0.0832(3) 0.0309(12) Uani 1 1 d . . . . .
C01T C 0.8212(3) 0.6328(3) 0.0401(3) 0.0316(12) Uani 1 1 d . . . . .
H01T H 0.835599 0.625110 0.004532 0.038 Uiso 1 1 calc R U . . .
C01U C 0.6226(3) 0.8598(3) 0.9105(3) 0.0278(11) Uani 1 1 d . . . . .
N01V N 0.8266(4) 0.4704(3) 0.4315(3) 0.0483(15) Uani 1 1 d . . . . .
C01W C 0.3354(3) 0.9371(3) 0.9097(3) 0.0236(10) Uani 1 1 d . . . . .
C01X C 1.0497(4) 0.5538(3) 0.9984(3) 0.0314(12) Uani 1 1 d . . . . .
H01X H 1.083788 0.590544 0.997123 0.038 Uiso 1 1 calc R U . . .
C01Y C 0.7541(3) 0.6004(4) 0.0366(3) 0.0346(14) Uani 1 1 d . . . . .
H01Y H 0.722318 0.569679 -0.001004 0.041 Uiso 1 1 calc R U . . .
C01Z C 0.5872(3) 0.2575(3) 0.0347(3) 0.0288(12) Uani 1 1 d . . . . .
H01Z H 0.640034 0.264420 0.060521 0.035 Uiso 1 1 calc R U . . .
C020 C 0.4338(3) 0.2384(3) -0.0403(3) 0.0281(11) Uani 1 1 d . . . . .
H020 H 0.381467 0.231628 -0.067307 0.034 Uiso 1 1 calc R U . . .
C021 C 0.4624(3) 0.3047(3) 0.0001(3) 0.0298(12) Uani 1 1 d . . . . .
H021 H 0.429220 0.342584 0.002507 0.036 Uiso 1 1 calc R U . . .
C022 C 0.1226(3) 0.8432(3) 0.9069(3) 0.0302(12) Uani 1 1 d . . . . .
C023 C 0.2809(4) 0.6663(4) 0.1462(3) 0.0366(14) Uani 1 1 d . . . . .
H023 H 0.266568 0.676557 0.181728 0.044 Uiso 1 1 calc R U . . .
C024 C 1.0768(4) 0.5084(3) 1.0379(3) 0.0343(13) Uani 1 1 d . . . . .
H024 H 1.129436 0.513908 1.064292 0.041 Uiso 1 1 calc R U . . .
N025 N 0.3255(4) 0.9957(4) 0.4300(3) 0.0509(15) Uani 1 1 d . . . . .
C026 C 0.0780(4) 1.0095(3) 0.0365(3) 0.0333(13) Uani 1 1 d . . . . .
H026 H 0.131094 1.016161 0.061710 0.040 Uiso 1 1 calc R U . . .
C027 C 0.2027(4) 0.8791(4) 0.8537(3) 0.0362(14) Uani 1 1 d . . . . .
H027 H 0.209123 0.883136 0.816161 0.043 Uiso 1 1 calc R U . . .
C028 C 0.7793(4) 0.6553(4) 0.1444(3) 0.0376(14) Uani 1 1 d . . . . .
H028 H 0.765367 0.661560 0.180155 0.045 Uiso 1 1 calc R U . . .
C029 C 0.7055(4) 0.7995(4) 0.8552(3) 0.0390(15) Uani 1 1 d . . . . .
H029 H 0.713505 0.779223 0.817821 0.047 Uiso 1 1 calc R U . . .
C02A C 0.8463(4) 0.6887(4) 0.1478(3) 0.0390(15) Uani 1 1 d . . . . .
H02A H 0.877893 0.719686 0.185323 0.047 Uiso 1 1 calc R U . . .
N02C N 0.9035(4) 0.5121(3) 0.5600(3) 0.0482(15) Uani 1 1 d . . . . .
C02D C 0.2040(4) 0.8517(4) 0.2658(4) 0.0446(16) Uani 1 1 d . . . . .
H02D H 0.232968 0.837691 0.239772 0.054 Uiso 1 1 calc R U . . .
C02E C 0.3498(3) 0.6353(4) 0.1500(3) 0.0375(14) Uani 1 1 d . . . . .
H02E H 0.383540 0.625843 0.188015 0.045 Uiso 1 1 calc R U . . .
C02F C 0.8891(4) 0.4403(4) 0.4617(3) 0.0413(15) Uani 1 1 d . . . . .
C02G C 0.7060(4) 0.5335(4) 0.2664(4) 0.0485(18) Uani 1 1 d . . . . .
H02G H 0.735452 0.535938 0.240907 0.058 Uiso 1 1 calc R U . . .
C02I C 0.8084(6) 0.5870(4) 0.6686(4) 0.063(3) Uani 1 1 d . . . . .
H02I H 0.765029 0.552820 0.647903 0.075 Uiso 1 1 calc R U . . .
C02J C 0.6365(4) 0.8303(4) 0.8545(3) 0.0434(16) Uani 1 1 d . . . . .
H02J H 0.597736 0.831799 0.815853 0.052 Uiso 1 1 calc R U . . .
C02K C 0.8340(5) 0.6076(4) 0.7331(4) 0.0530(19) Uani 1 1 d . . . . .
H02K H 0.806640 0.590523 0.755670 0.064 Uiso 1 1 calc R U . . .
C02L C 0.1328(4) 0.8450(3) 0.8523(3) 0.0342(13) Uani 1 1 d . . . . .
H02L H 0.093817 0.823915 0.813932 0.041 Uiso 1 1 calc R U . . .
N02M N 0.4015(4) 1.0197(4) 0.5592(3) 0.0558(17) Uani 1 1 d . . . . .
C02O C 0.3379(6) 1.0115(5) 0.7324(4) 0.062(2) Uani 1 1 d . . . . .
H02O H 0.313530 1.042779 0.755843 0.075 Uiso 1 1 calc R U . . .
C02P C 0.3884(4) 1.0405(4) 0.4595(3) 0.0413(15) Uani 1 1 d . . . . .
C02Q C 0.9825(5) 0.3519(5) 0.4582(4) 0.0545(19) Uani 1 1 d . . . . .
H02Q H 1.002228 0.314563 0.435503 0.065 Uiso 1 1 calc R U . . .
C02S C 0.9262(4) 0.4613(4) 0.5270(4) 0.0428(16) Uani 1 1 d . . . . .
C02T C 0.1950(6) 0.8964(5) 0.3665(4) 0.061(3) Uani 1 1 d . . . . .
C02V C 0.6981(5) 0.5378(6) 0.3664(4) 0.064(3) Uani 1 1 d . . . . .
C02W C 0.8428(5) 0.6136(5) 0.6345(4) 0.056(2) Uani 1 1 d . . . . .
C02X C 0.4808(4) 1.1276(5) 0.4559(4) 0.0523(19) Uani 1 1 d . . . . .
H02X H 0.498506 1.154482 0.432587 0.063 Uiso 1 1 calc R U . . .
C02Y C 0.4172(5) 1.0821(4) 0.4264(3) 0.0476(17) Uani 1 1 d . . . . .
H02Y H 0.391125 1.077616 0.383239 0.057 Uiso 1 1 calc R U . . .
C02Z C 0.4274(5) 1.0505(4) 0.5256(4) 0.0488(17) Uani 1 1 d . . . . .
C031 C 0.8010(5) 0.5267(5) 0.4636(4) 0.060(2) Uani 1 1 d . . . . .
C032 C 0.5896(4) 0.5122(5) 0.2764(4) 0.054(2) Uani 1 1 d . . . . .
H032 H 0.535877 0.498693 0.258172 0.065 Uiso 1 1 calc R U . . .
C033 C 0.5220(5) 1.1372(5) 0.5189(4) 0.056(2) Uani 1 1 d . . . . .
H033 H 0.567092 1.169535 0.537400 0.068 Uiso 1 1 calc R U . . .
C034 C 0.7423(5) 0.5462(4) 0.3279(4) 0.0522(19) Uani 1 1 d . . . . .
H034 H 0.795913 0.560437 0.345788 0.063 Uiso 1 1 calc R U . . .
C036 C 0.3093(7) 0.9997(5) 0.6692(4) 0.072(3) Uani 1 1 d . . . . .
H036 H 0.265691 1.023667 0.649126 0.086 Uiso 1 1 calc R U . . .
C038 C 0.9150(5) 0.3817(5) 0.4261(4) 0.0493(17) Uani 1 1 d . . . . .
H038 H 0.887834 0.364108 0.383185 0.059 Uiso 1 1 calc R U . . .
C039 C 0.0853(5) 0.8783(5) 0.2743(4) 0.059(2) Uani 1 1 d . . . . .
H039 H 0.032360 0.886377 0.256484 0.070 Uiso 1 1 calc R U . . .
C03A C 0.6215(6) 0.5251(6) 0.3410(5) 0.071(3) Uani 1 1 d . . . . .
H03A H 0.590306 0.524851 0.365547 0.086 Uiso 1 1 calc R U . . .
C03B C 1.0222(5) 0.3739(5) 0.5213(4) 0.0521(18) Uani 1 1 d . . . . .
H03B H 1.067134 0.350826 0.540199 0.063 Uiso 1 1 calc R U . . .
C03C C 0.1226(6) 0.8938(5) 0.3410(5) 0.066(2) Uani 1 1 d . . . . .
H03C H 0.091722 0.902070 0.366171 0.079 Uiso 1 1 calc R U . . .
C03D C 0.9356(5) 0.6774(5) 0.7294(4) 0.055(2) Uani 1 1 d . . . . .
H03D H 0.980318 0.710075 0.749855 0.066 Uiso 1 1 calc R U . . .
C03E C 0.2429(5) 0.8691(5) 0.3287(4) 0.056(2) Uani 1 1 d . . . . .
H03E H 0.296563 0.864055 0.346668 0.067 Uiso 1 1 calc R U . . .
C03G C 0.4970(5) 1.0990(4) 0.5557(4) 0.0535(19) Uani 1 1 d . . . . .
H03G H 0.525020 1.105007 0.598731 0.064 Uiso 1 1 calc R U . . .
C03H C 0.8389(5) 0.5446(4) 0.5314(3) 0.0503(18) Uani 1 1 d . . . . .
C03I C 0.3401(6) 0.9716(5) 0.5307(4) 0.060(2) Uani 1 1 d . . . . .
C03J C 0.9981(4) 0.4281(4) 0.5571(4) 0.0455(16) Uani 1 1 d . . . . .
H03J H 1.026692 0.443900 0.600033 0.055 Uiso 1 1 calc R U . . .
C03L C 0.2398(7) 0.9069(6) 0.4356(4) 0.078(3) Uani 1 1 d . . . . .
C03N C 0.7395(7) 0.5614(6) 0.4356(4) 0.075(3) Uani 1 1 d . . . . .
C03O C 0.9089(6) 0.6560(6) 0.6656(4) 0.070(3) Uani 1 1 d . . . . .
H03O H 0.937621 0.671377 0.643276 0.084 Uiso 1 1 calc R U . . .
C03Q C 0.3056(9) 0.9357(7) 0.5652(4) 0.095(4) Uani 1 1 d . . . . .
C03S C 0.7479(6) 0.6379(6) 0.5357(4) 0.072(3) Uani 1 1 d . . . . .
C03T C 0.3011(6) 0.9578(5) 0.4640(4) 0.063(2) Uani 1 1 d . . . . .
C03U C 0.8100(7) 0.6003(5) 0.5665(4) 0.072(3) Uani 1 1 d . . . . .
C03W C 0.3418(8) 0.9552(7) 0.6355(4) 0.084(4) Uani 1 1 d . . . . .
C044 C 0.4070(7) 0.9241(7) 0.6653(4) 0.080(3) Uani 1 1 d . . . . .
H044 H 0.432052 0.894122 0.641615 0.096 Uiso 1 1 calc R U . . .
C046 C 0.4369(6) 0.9353(5) 0.7286(4) 0.064(2) Uani 1 1 d . . . . .
H046 H 0.481973 0.913081 0.748636 0.077 Uiso 1 1 calc R U . . .
C047 C 0.7161(8) 0.6195(7) 0.4692(5) 0.090(4) Uani 1 1 d . . . . .
C04A C 0.2542(7) 0.8783(7) 0.5371(5) 0.082(3) Uani 1 1 d . . . . .
C04J C 0.6674(8) 0.7412(9) 0.5416(5) 0.109(5) Uani 1 1 d . . . . .
H04J H 0.652163 0.781701 0.564719 0.130 Uiso 1 1 calc R U . . .
C04L C 0.2199(10) 0.8656(9) 0.4677(5) 0.120(6) Uani 1 1 d . . . . .
C04M C 0.7192(9) 0.6951(9) 0.5703(7) 0.133(7) Uani 1 1 d . . . . .
H04M H 0.736133 0.701443 0.613998 0.159 Uiso 1 1 calc R U . . .
C04R C 0.2291(9) 0.8387(7) 0.5725(7) 0.108(5) Uani 1 1 d . . . . .
H04R H 0.250862 0.851375 0.616328 0.130 Uiso 1 1 calc R U . . .
C04V C 0.6375(8) 0.7247(9) 0.4742(7) 0.122(6) Uani 1 1 d . . . . .
H04V H 0.607413 0.758402 0.452804 0.147 Uiso 1 1 calc R U . . .
C04W C 0.6518(13) 0.6623(13) 0.4416(6) 0.218(15) Uani 1 1 d . . . . .
H04W H 0.619425 0.645527 0.399723 0.262 Uiso 1 1 calc R U . . .
C051 C 0.1441(10) 0.7552(10) 0.4736(7) 0.127(6) Uani 1 1 d . . . . .
H05A H 0.171866 0.712641 0.463139 0.152 Uiso 1 1 calc R U . . .
H05B H 0.088469 0.739444 0.457766 0.152 Uiso 1 1 calc R U . . .
C053 C 0.1709(13) 0.7791(13) 0.5428(7) 0.203(13) Uani 1 1 d . . . . .
H05C H 0.125155 0.792472 0.554010 0.244 Uiso 1 1 calc R U . . .
H05D H 0.190664 0.736745 0.560780 0.244 Uiso 1 1 calc R U . . .
C055 C 0.1561(10) 0.8127(13) 0.4407(6) 0.158(9) Uani 1 1 d . . . . .
H05E H 0.158410 0.787048 0.400539 0.189 Uiso 1 1 calc R U . . .
H05F H 0.108948 0.839543 0.431239 0.189 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'
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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O009 Zn01 O009 180.0 1_566 2_666 ?
O00C Zn01 O009 90.09(15) 2_677 2_666 ?
O00C Zn01 O009 90.08(15) . 1_566 ?
O00C Zn01 O009 89.92(15) . 2_666 ?
O00C Zn01 O009 89.91(15) 2_677 1_566 ?
O00C Zn01 O00C 180.0 . 2_677 ?
O00C Zn01 O00O 84.35(15) 2_677 . ?
O00C Zn01 O00O 95.65(15) . . ?
O00C Zn01 O00O 84.35(15) . 2_677 ?
O00C Zn01 O00O 95.65(15) 2_677 2_677 ?
O00O Zn01 O009 90.43(15) 2_677 2_666 ?
O00O Zn01 O009 89.57(15) 2_677 1_566 ?
O00O Zn01 O009 89.57(15) . 2_666 ?
O00O Zn01 O009 90.43(15) . 1_566 ?
O00O Zn01 O00O 180.0 2_677 . ?
O00B Zn02 O00D 89.51(16) . 1_455 ?
O00B Zn02 O00F 176.56(17) . 1_456 ?
O00B Zn02 O00H 87.57(16) . 1_556 ?
O00B Zn02 O00K 96.25(15) . 1_455 ?
O00B Zn02 O00L 85.28(16) . 1_556 ?
O00D Zn02 O00H 176.82(14) 1_455 1_556 ?
O00F Zn02 O00D 93.79(16) 1_456 1_455 ?
O00F Zn02 O00H 89.10(16) 1_456 1_556 ?
O00F Zn02 O00K 84.72(15) 1_456 1_455 ?
O00F Zn02 O00L 93.86(15) 1_456 1_556 ?
O00K Zn02 O00D 90.08(15) 1_455 1_455 ?
O00K Zn02 O00H 91.51(16) 1_455 1_556 ?
O00K Zn02 O00L 177.61(15) 1_455 1_556 ?
O00L Zn02 O00D 88.10(15) 1_556 1_455 ?
O00L Zn02 O00H 90.39(16) 1_556 1_556 ?
O00D Zn03 O00J 99.80(17) . 1_655 ?
O00D Zn03 O00V 57.75(15) . . ?
O00D Zn03 N011 132.7(2) . . ?
O00D Zn03 C01O 28.94(18) . . ?
O00G Zn03 O00D 111.63(16) . . ?
O00G Zn03 O00J 109.4(2) . 1_655 ?
O00G Zn03 O00V 92.08(18) . . ?
O00G Zn03 N011 104.2(2) . . ?
O00G Zn03 C01O 104.8(2) . . ?
O00J Zn03 O00V 154.18(17) 1_655 . ?
O00J Zn03 C01O 127.2(2) 1_655 . ?
O00V Zn03 C01O 28.89(18) . . ?
N011 Zn03 O00J 96.1(2) . 1_655 ?
N011 Zn03 O00V 92.0(2) . . ?
N011 Zn03 C01O 112.9(2) . . ?
O00A Zn04 N00Y 134.79(19) . . ?
O00P Zn04 O00A 110.40(17) . . ?
O00P Zn04 O00Q 113.58(19) . . ?
O00P Zn04 N00Y 99.2(2) . . ?
O00Q Zn04 O00A 97.57(18) . . ?
O00Q Zn04 N00Y 101.0(2) . . ?
O008 Zn05 O008 180.00(10) . 2_665 ?
O008 Zn05 O00A 90.18(15) . . ?
O008 Zn05 O00A 89.82(15) 2_665 . ?
O008 Zn05 O00A 90.18(15) 2_665 2_665 ?
O008 Zn05 O00A 89.82(15) . 2_665 ?
O00A Zn05 O00A 180.0 2_665 . ?
O00M Zn05 O008 85.25(15) 2_665 . ?
O00M Zn05 O008 94.75(15) . . ?
O00M Zn05 O008 94.75(15) 2_665 2_665 ?
O00M Zn05 O008 85.25(15) . 2_665 ?
O00M Zn05 O00A 91.48(14) 2_665 . ?
O00M Zn05 O00A 88.52(14) 2_665 2_665 ?
O00M Zn05 O00A 88.52(14) . . ?
O00M Zn05 O00A 91.48(14) . 2_665 ?
O00M Zn05 O00M 180.00(19) 2_665 . ?
O009 Zn06 O00T 57.92(14) 1_566 1_566 ?
O009 Zn06 C01S 29.82(17) 1_566 1_566 ?
O00I Zn06 O009 98.52(16) . 1_566 ?
O00I Zn06 O00T 153.15(16) . 1_566 ?
O00I Zn06 N014 96.8(2) . . ?
O00I Zn06 C01S 127.18(19) . 1_566 ?
O00N Zn06 O009 114.79(17) . 1_566 ?
O00N Zn06 O00I 109.45(19) . . ?
O00N Zn06 O00T 93.42(18) . 1_566 ?
O00N Zn06 N014 103.3(2) . . ?
O00N Zn06 C01S 105.93(19) . 1_566 ?
O00T Zn06 C01S 28.10(17) 1_566 1_566 ?
N014 Zn06 O009 130.79(19) . 1_566 ?
N014 Zn06 O00T 91.22(19) . 1_566 ?
N014 Zn06 C01S 111.8(2) . 1_566 ?
O00E Zn07 O00H 113.19(17) . . ?
O00E Zn07 O00R 113.0(2) . 1_455 ?
O00E Zn07 N00X 99.2(2) . . ?
O00H Zn07 N00X 131.8(2) . . ?
O00R Zn07 O00H 96.54(18) 1_455 . ?
O00R Zn07 N00X 102.6(2) 1_455 . ?
C00Z O008 Zn05 134.4(3) . . ?
Zn06 O009 Zn01 101.61(15) 1_544 1_544 ?
C01S O009 Zn01 121.5(3) . 1_544 ?
C01S O009 Zn06 101.6(3) . 1_544 ?
Zn04 O00A Zn05 102.40(16) . . ?
C019 O00A Zn04 105.9(4) . . ?
C019 O00A Zn05 126.8(4) . . ?
C013 O00B Zn02 138.8(4) . . ?
C017 O00C Zn01 135.1(4) . . ?
Zn03 O00D Zn02 103.07(16) . 1_655 ?
C01O O00D Zn02 125.0(4) . 1_655 ?
C01O O00D Zn03 102.9(4) . . ?
C00W O00E Zn07 121.9(3) . . ?
C010 O00F Zn02 133.6(4) . 1_654 ?
C01G O00G Zn03 122.0(4) . . ?
Zn07 O00H Zn02 101.54(16) . 1_554 ?
C01F O00H Zn02 122.9(3) . 1_554 ?
C01F O00H Zn07 106.1(3) . . ?
C017 O00I Zn06 119.7(3) . . ?
C013 O00J Zn03 119.8(4) . 1_455 ?
C01G O00K Zn02 140.5(4) . 1_655 ?
C00W O00L Zn02 135.6(4) . 1_554 ?
C012 O00M Zn05 136.4(4) . . ?
C01W O00N Zn06 119.6(4) . . ?
C01W O00O Zn01 142.0(4) . . ?
C00Z O00P Zn04 123.5(4) . . ?
C012 O00Q Zn04 114.1(4) . . ?
C010 O00R Zn07 115.0(4) . 1_655 ?
C01S O00T Zn06 80.9(3) . 1_544 ?
C01O O00V Zn03 80.1(4) . . ?
O00E C00W C01L 117.0(5) . . ?
O00L C00W O00E 126.5(5) . . ?
O00L C00W C01L 116.5(5) . . ?
C02D N00X Zn07 119.1(5) . . ?
C039 N00X Zn07 122.9(5) . . ?
C039 N00X C02D 117.4(7) . . ?
C02G N00Y Zn04 120.0(5) . . ?
C032 N00Y Zn04 124.4(5) . . ?
C032 N00Y C02G 115.0(6) . . ?
O008 C00Z O00P 126.4(5) . . ?
O008 C00Z C018 118.1(5) . . ?
O00P C00Z C018 115.5(5) . . ?
O00F C010 C01C 117.6(5) . . ?
O00R C010 O00F 125.2(5) . . ?
O00R C010 C01C 117.1(5) . . ?
C02K N011 Zn03 120.0(5) . . ?
C03D N011 Zn03 119.9(6) . . ?
C03D N011 C02K 119.3(7) . . ?
O00M C012 O00Q 124.8(5) . . ?
O00M C012 C016 119.7(5) . . ?
O00Q C012 C016 115.5(5) . . ?
O00B C013 O00J 125.6(5) . . ?
O00B C013 C022 119.9(5) . . ?
O00J C013 C022 114.5(5) . . ?
C02O N014 Zn06 120.5(5) . . ?
C02O N014 C046 119.8(7) . . ?
C046 N014 Zn06 118.9(5) . . ?
C01E C015 H015 119.3 . . ?
C01E C015 C01H 121.3(5) . . ?
C01H C015 H015 119.3 . . ?
C01B C016 C012 119.4(5) . . ?
C01B C016 C02E 120.3(5) . . ?
C02E C016 C012 120.2(5) . . ?
O00C C017 O00I 126.6(5) . . ?
O00C C017 C01U 116.5(5) . . ?
O00I C017 C01U 117.0(5) . . ?
C01Y C018 C00Z 120.0(5) . . ?
C028 C018 C00Z 120.6(5) . . ?
C028 C018 C01Y 119.3(5) . . ?
O00A C019 C01J 117.7(5) . . ?
O00S C019 O00A 122.4(5) . . ?
O00S C019 C01J 119.8(5) . . ?
C01I C01A C01W 119.6(5) . . ?
C027 C01A C01I 121.2(5) . . ?
C027 C01A C01W 119.2(5) . . ?
C016 C01B H01B 119.6 . . ?
C016 C01B C01Q 120.8(5) . . ?
C01Q C01B H01B 119.6 . . ?
C01T C01C C010 121.8(5) . . ?
C01T C01C C02A 118.7(5) . . ?
C02A C01C C010 119.5(6) . . ?
C01P C01D C01S 119.2(5) . . ?
C020 C01D C01P 122.4(5) . . ?
C020 C01D C01S 118.5(5) . . ?
C015 C01E H01E 119.0 . . ?
C015 C01E C01U 122.0(6) . . ?
C01U C01E H01E 119.0 . . ?
O00H C01F C01N 114.4(5) . . ?
O00U C01F O00H 122.9(5) . . ?
O00U C01F C01N 122.5(5) . . ?
O00G C01G C01H 116.4(5) . . ?
O00K C01G O00G 125.0(5) . . ?
O00K C01G C01H 118.5(5) . . ?
C015 C01H C01G 121.5(5) . . ?
C015 C01H C029 120.6(5) . . ?
C029 C01H C01G 117.9(5) . . ?
C01A C01I H01I 120.7 . . ?
C01K C01I C01A 118.7(6) . . ?
C01K C01I H01I 120.7 . . ?
C01Z C01J C019 122.1(5) . . ?
C01Z C01J C021 119.0(5) . . ?
C021 C01J C019 118.7(5) . . ?
C01I C01K H01K 119.4 . . ?
C01I C01K C022 121.3(5) . . ?
C022 C01K H01K 119.4 . . ?
C01Q C01L C00W 120.1(5) . . ?
C023 C01L C00W 119.4(5) . . ?
C023 C01L C01Q 120.5(5) . . ?
C01X C01M C01O 119.7(6) . . ?
C01X C01M C024 118.9(5) . 2_767 ?
C024 C01M C01O 121.5(6) 2_767 . ?
C01R C01N C01F 121.6(5) 2_575 . ?
C01R C01N C026 120.8(5) 2_575 . ?
C026 C01N C01F 117.7(5) . . ?
O00D C01O Zn03 48.1(3) . . ?
O00D C01O C01M 119.8(6) . . ?
O00V C01O Zn03 71.0(3) . . ?
O00V C01O O00D 118.9(5) . . ?
O00V C01O C01M 121.2(6) . . ?
C01M C01O Zn03 166.5(5) . . ?
C01D C01P H01P 121.4 . . ?
C01Z C01P C01D 117.2(5) . . ?
C01Z C01P H01P 121.4 . . ?
C01B C01Q C01L 118.7(5) . . ?
C01B C01Q H01Q 120.6 . . ?
C01L C01Q H01Q 120.6 . . ?
C01N C01R H01R 120.1 2_575 . ?
C01N C01R C026 119.8(6) 2_575 . ?
C026 C01R H01R 120.1 . . ?
O009 C01S Zn06 48.6(3) . 1_544 ?
O009 C01S C01D 116.9(5) . . ?
O00T C01S Zn06 71.0(3) . 1_544 ?
O00T C01S O009 119.5(5) . . ?
O00T C01S C01D 123.0(5) . . ?
C01D C01S Zn06 163.4(4) . 1_544 ?
C01C C01T H01T 119.4 . . ?
C01Y C01T C01C 121.1(6) . . ?
C01Y C01T H01T 119.4 . . ?
C01E C01U C017 123.8(5) . . ?
C01E C01U C02J 116.2(5) . . ?
C02J C01U C017 119.9(5) . . ?
C02F N01V C031 118.6(7) . . ?
O00N C01W C01A 115.9(5) . . ?
O00O C01W O00N 125.5(5) . . ?
O00O C01W C01A 118.6(5) . . ?
C01M C01X H01X 119.5 . . ?
C024 C01X C01M 121.0(6) . . ?
C024 C01X H01X 119.5 . . ?
C018 C01Y H01Y 119.9 . . ?
C01T C01Y C018 120.3(6) . . ?
C01T C01Y H01Y 119.9 . . ?
C01J C01Z H01Z 118.9 . . ?
C01P C01Z C01J 122.2(5) . . ?
C01P C01Z H01Z 118.9 . . ?
C01D C020 H020 120.1 . . ?
C01D C020 C021 119.7(5) . . ?
C021 C020 H020 120.1 . . ?
C01J C021 H021 120.3 . . ?
C020 C021 C01J 119.5(5) . . ?
C020 C021 H021 120.3 . . ?
C01K C022 C013 119.3(5) . . ?
C02L C022 C013 121.3(6) . . ?
C02L C022 C01K 119.4(5) . . ?
C01L C023 H023 119.5 . . ?
C01L C023 C02E 121.0(6) . . ?
C02E C023 H023 119.5 . . ?
C01M C024 H024 119.9 2_767 . ?
C01X C024 C01M 120.1(6) . 2_767 ?
C01X C024 H024 119.9 . . ?
C02P N025 C03T 117.3(7) . . ?
C01N C026 H026 120.3 . . ?
C01R C026 C01N 119.4(6) . . ?
C01R C026 H026 120.3 . . ?
C01A C027 H027 120.1 . . ?
C01A C027 C02L 119.8(6) . . ?
C02L C027 H027 120.1 . . ?
C018 C028 H028 119.8 . . ?
C02A C028 C018 120.4(6) . . ?
C02A C028 H028 119.8 . . ?
C01H C029 H029 121.1 . . ?
C02J C029 C01H 117.8(6) . . ?
C02J C029 H029 121.1 . . ?
C01C C02A H02A 120.0 . . ?
C028 C02A C01C 120.1(6) . . ?
C028 C02A H02A 120.0 . . ?
C02S N02C C03H 118.2(7) . . ?
N00X C02D H02D 118.1 . . ?
C03E C02D N00X 123.8(8) . . ?
C03E C02D H02D 118.1 . . ?
C016 C02E H02E 120.7 . . ?
C023 C02E C016 118.6(6) . . ?
C023 C02E H02E 120.7 . . ?
N01V C02F C02S 121.9(7) . . ?
N01V C02F C038 117.0(7) . . ?
C038 C02F C02S 121.0(7) . . ?
N00Y C02G H02G 118.8 . . ?
C034 C02G N00Y 122.5(8) . . ?
C034 C02G H02G 118.8 . . ?
C02K C02I H02I 118.6 . . ?
C02W C02I H02I 118.6 . . ?
C02W C02I C02K 122.7(8) . . ?
C01U C02J H02J 119.1 . . ?
C029 C02J C01U 121.9(6) . . ?
C029 C02J H02J 119.1 . . ?
N011 C02K C02I 118.2(8) . . ?
N011 C02K H02K 120.9 . . ?
C02I C02K H02K 120.9 . . ?
C022 C02L C027 119.4(6) . . ?
C022 C02L H02L 120.3 . . ?
C027 C02L H02L 120.3 . . ?
C02Z N02M C03I 118.0(7) . . ?
N014 C02O H02O 119.9 . . ?
N014 C02O C036 120.2(9) . . ?
C036 C02O H02O 119.9 . . ?
N025 C02P C02Y 120.2(7) . . ?
N025 C02P C02Z 121.2(7) . . ?
C02Y C02P C02Z 118.6(7) . . ?
C038 C02Q H02Q 118.2 . . ?
C038 C02Q C03B 123.6(8) . . ?
C03B C02Q H02Q 118.2 . . ?
N02C C02S C02F 122.4(7) . . ?
N02C C02S C03J 118.5(7) . . ?
C02F C02S C03J 118.8(7) . . ?
C03C C02T C03E 119.7(8) . . ?
C03C C02T C03L 126.0(10) . . ?
C03E C02T C03L 112.4(9) . . ?
C034 C02V C03N 116.5(9) . . ?
C03A C02V C034 119.8(8) . . ?
C03A C02V C03N 122.2(10) . . ?
C02I C02W C03U 123.0(9) . . ?
C03O C02W C02I 117.0(8) . . ?
C03O C02W C03U 120.0(10) . . ?
C02Y C02X H02X 118.5 . . ?
C02Y C02X C033 123.1(8) . . ?
C033 C02X H02X 118.5 . . ?
C02P C02Y H02Y 119.7 . . ?
C02X C02Y C02P 120.5(7) . . ?
C02X C02Y H02Y 119.7 . . ?
N02M C02Z C02P 122.3(8) . . ?
N02M C02Z C03G 118.4(8) . . ?
C03G C02Z C02P 119.2(7) . . ?
N01V C031 C03H 117.5(7) . . ?
C03N C031 N01V 121.8(7) . . ?
C03N C031 C03H 120.5(8) . . ?
N00Y C032 H032 116.4 . . ?
N00Y C032 C03A 127.2(8) . . ?
C03A C032 H032 116.4 . . ?
C02X C033 H033 119.8 . . ?
C02X C033 C03G 120.4(8) . . ?
C03G C033 H033 119.8 . . ?
C02G C034 C02V 118.7(8) . . ?
C02G C034 H034 120.7 . . ?
C02V C034 H034 120.7 . . ?
C02O C036 H036 119.5 . . ?
C03W C036 C02O 121.0(10) . . ?
C03W C036 H036 119.5 . . ?
C02F C038 H038 121.8 . . ?
C02Q C038 C02F 116.4(7) . . ?
C02Q C038 H038 121.8 . . ?
N00X C039 H039 119.6 . . ?
N00X C039 C03C 120.8(8) . . ?
C03C C039 H039 119.6 . . ?
C02V C03A C032 116.4(9) . . ?
C02V C03A H03A 121.8 . . ?
C032 C03A H03A 121.8 . . ?
C02Q C03B H03B 119.2 . . ?
C03J C03B C02Q 121.7(8) . . ?
C03J C03B H03B 119.2 . . ?
C02T C03C C039 121.6(8) . . ?
C02T C03C H03C 119.2 . . ?
C039 C03C H03C 119.2 . . ?
N011 C03D H03D 119.4 . . ?
N011 C03D C03O 121.1(9) . . ?
C03O C03D H03D 119.4 . . ?
C02D C03E C02T 115.3(8) . . ?
C02D C03E H03E 122.3 . . ?
C02T C03E H03E 122.3 . . ?
C02Z C03G H03G 121.0 . . ?
C033 C03G C02Z 118.0(8) . . ?
C033 C03G H03G 121.0 . . ?
N02C C03H C031 120.9(7) . . ?
N02C C03H C03U 120.3(7) . . ?
C03U C03H C031 118.6(7) . . ?
N02M C03I C03Q 121.7(8) . . ?
N02M C03I C03T 121.1(8) . . ?
C03Q C03I C03T 117.0(8) . . ?
C02S C03J H03J 120.9 . . ?
C03B C03J C02S 118.1(7) . . ?
C03B C03J H03J 120.9 . . ?
C03T C03L C02T 120.3(8) . . ?
C04L C03L C02T 119.4(9) . . ?
C04L C03L C03T 120.4(9) . . ?
C031 C03N C02V 119.2(8) . . ?
C031 C03N C047 120.4(8) . . ?
C047 C03N C02V 120.3(8) . . ?
C02W C03O C03D 121.3(10) . . ?
C02W C03O H03O 119.3 . . ?
C03D C03O H03O 119.3 . . ?
C03I C03Q C03W 117.3(10) . . ?
C04A C03Q C03I 121.2(9) . . ?
C04A C03Q C03W 120.4(9) . . ?
C03U C03S C047 118.7(9) . . ?
C03U C03S C04M 120.1(9) . . ?
C047 C03S C04M 121.2(10) . . ?
N025 C03T C03I 119.7(8) . . ?
N025 C03T C03L 120.1(8) . . ?
C03L C03T C03I 120.2(8) . . ?
C03H C03U C02W 118.8(8) . . ?
C03H C03U C03S 119.5(8) . . ?
C03S C03U C02W 121.6(8) . . ?
C036 C03W C03Q 121.3(13) . . ?
C036 C03W C044 118.7(9) . . ?
C044 C03W C03Q 119.9(12) . . ?
C03W C044 H044 119.3 . . ?
C046 C044 C03W 121.4(11) . . ?
C046 C044 H044 119.3 . . ?
N014 C046 H046 120.5 . . ?
C044 C046 N014 118.9(10) . . ?
C044 C046 H046 120.5 . . ?
C03N C047 C03S 121.7(9) . . ?
C03N C047 C04W 123.7(9) . . ?
C03S C047 C04W 114.2(11) . . ?
C03Q C04A C04L 116.0(11) . . ?
C03Q C04A C04R 120.0(10) . . ?
C04R C04A C04L 123.6(12) . . ?
C04M C04J H04J 121.6 . . ?
C04M C04J C04V 116.8(12) . . ?
C04V C04J H04J 121.6 . . ?
C03L C04L C04A 122.8(11) . . ?
C03L C04L C055 122.6(11) . . ?
C055 C04L C04A 113.9(13) . . ?
C03S C04M H04M 119.2 . . ?
C04J C04M C03S 121.7(12) . . ?
C04J C04M H04M 119.2 . . ?
C04A C04R H04R 119.6 . . ?
C04A C04R C053 120.7(13) . . ?
C053 C04R H04R 119.6 . . ?
C04J C04V H04V 119.4 . . ?
C04W C04V C04J 121.2(14) . . ?
C04W C04V H04V 119.4 . . ?
C047 C04W H04W 119.0 . . ?
C04V C04W C047 121.9(13) . . ?
C04V C04W H04W 119.0 . . ?
H05A C051 H05B 107.6 . . ?
C053 C051 H05A 108.6 . . ?
C053 C051 H05B 108.6 . . ?
C055 C051 H05A 108.6 . . ?
C055 C051 H05B 108.6 . . ?
C055 C051 C053 114.5(14) . . ?
C04R C053 C051 118.2(13) . . ?
C04R C053 H05C 107.8 . . ?
C04R C053 H05D 107.8 . . ?
C051 C053 H05C 107.8 . . ?
C051 C053 H05D 107.8 . . ?
H05C C053 H05D 107.1 . . ?
C04L C055 C051 121.9(12) . . ?
C04L C055 H05E 106.8 . . ?
C04L C055 H05F 106.8 . . ?
C051 C055 H05E 106.8 . . ?
C051 C055 H05F 106.8 . . ?
H05E C055 H05F 106.7 . . ?
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
Zn01 O009 2.172(4) 2_666 ?
Zn01 O009 2.172(4) 1_566 ?
Zn01 O00C 2.040(4) . ?
Zn01 O00C 2.040(4) 2_677 ?
Zn01 O00O 2.065(4) 2_677 ?
Zn01 O00O 2.065(4) . ?
Zn02 O00B 2.020(4) . ?
Zn02 O00D 2.181(4) 1_455 ?
Zn02 O00F 2.052(4) 1_456 ?
Zn02 O00H 2.185(4) 1_556 ?
Zn02 O00K 2.056(4) 1_455 ?
Zn02 O00L 2.069(4) 1_556 ?
Zn03 O00D 1.970(4) . ?
Zn03 O00G 1.937(4) . ?
Zn03 O00J 1.983(4) 1_655 ?
Zn03 O00V 2.475(5) . ?
Zn03 N011 1.982(5) . ?
Zn03 C01O 2.578(6) . ?
Zn04 O00A 1.971(4) . ?
Zn04 O00P 1.944(4) . ?
Zn04 O00Q 1.957(4) . ?
Zn04 N00Y 1.986(5) . ?
Zn05 O008 2.067(3) . ?
Zn05 O008 2.067(3) 2_665 ?
Zn05 O00A 2.194(4) . ?
Zn05 O00A 2.194(4) 2_665 ?
Zn05 O00M 2.051(4) . ?
Zn05 O00M 2.051(4) 2_665 ?
Zn06 O009 1.988(4) 1_566 ?
Zn06 O00I 1.968(4) . ?
Zn06 O00N 1.940(4) . ?
Zn06 O00T 2.488(4) 1_566 ?
Zn06 N014 1.988(6) . ?
Zn06 C01S 2.598(6) 1_566 ?
Zn07 O00E 1.946(4) . ?
Zn07 O00H 1.971(4) . ?
Zn07 O00R 1.975(4) 1_455 ?
Zn07 N00X 1.975(6) . ?
O008 C00Z 1.240(7) . ?
O009 C01S 1.319(7) . ?
O00A C019 1.280(7) . ?
O00B C013 1.218(7) . ?
O00C C017 1.230(7) . ?
O00D C01O 1.280(8) . ?
O00E C00W 1.257(7) . ?
O00F C010 1.284(7) . ?
O00G C01G 1.287(7) . ?
O00H C01F 1.309(7) . ?
O00I C017 1.263(7) . ?
O00J C013 1.261(7) . ?
O00K C01G 1.253(7) . ?
O00L C00W 1.244(7) . ?
O00M C012 1.226(7) . ?
O00N C01W 1.274(7) . ?
O00O C01W 1.223(7) . ?
O00P C00Z 1.292(7) . ?
O00Q C012 1.320(7) . ?
O00R C010 1.270(8) . ?
O00S C019 1.271(7) . ?
O00T C01S 1.239(8) . ?
O00U C01F 1.263(7) . ?
O00V C01O 1.264(8) . ?
C00W C01L 1.511(7) . ?
N00X C02D 1.400(9) . ?
N00X C039 1.317(9) . ?
N00Y C02G 1.408(9) . ?
N00Y C032 1.309(9) . ?
C00Z C018 1.495(7) . ?
C010 C01C 1.466(7) . ?
N011 C02K 1.370(10) . ?
N011 C03D 1.333(10) . ?
C012 C016 1.485(8) . ?
C013 C022 1.480(8) . ?
N014 C02O 1.362(10) . ?
N014 C046 1.349(11) . ?
C015 H015 0.9500 . ?
C015 C01E 1.355(8) . ?
C015 C01H 1.377(8) . ?
C016 C01B 1.377(8) . ?
C016 C02E 1.411(9) . ?
C017 C01U 1.474(7) . ?
C018 C01Y 1.420(8) . ?
C018 C028 1.392(9) . ?
C019 C01J 1.488(8) . ?
C01A C01I 1.394(8) . ?
C01A C01W 1.510(7) . ?
C01A C027 1.365(9) . ?
C01B H01B 0.9500 . ?
C01B C01Q 1.394(8) . ?
C01C C01T 1.388(9) . ?
C01C C02A 1.436(9) . ?
C01D C01P 1.397(8) . ?
C01D C01S 1.505(8) . ?
C01D C020 1.368(8) . ?
C01E H01E 0.9500 . ?
C01E C01U 1.396(8) . ?
C01F C01N 1.499(7) . ?
C01G C01H 1.491(8) . ?
C01H C029 1.395(9) . ?
C01I H01I 0.9500 . ?
C01I C01K 1.388(8) . ?
C01J C01Z 1.393(8) . ?
C01J C021 1.398(8) . ?
C01K H01K 0.9500 . ?
C01K C022 1.408(8) . ?
C01L C01Q 1.400(8) . ?
C01L C023 1.377(9) . ?
C01M C01O 1.478(8) . ?
C01M C01X 1.380(9) . ?
C01M C024 1.420(9) 2_767 ?
C01N C01R 1.375(9) 2_575 ?
C01N C026 1.398(9) . ?
C01P H01P 0.9500 . ?
C01P C01Z 1.373(8) . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01R C026 1.398(8) . ?
C01T H01T 0.9500 . ?
C01T C01Y 1.357(8) . ?
C01U C02J 1.437(9) . ?
N01V C02F 1.327(9) . ?
N01V C031 1.363(11) . ?
C01X H01X 0.9500 . ?
C01X C024 1.359(8) . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C020 C021 1.387(8) . ?
C021 H021 0.9500 . ?
C022 C02L 1.372(8) . ?
C023 H023 0.9500 . ?
C023 C02E 1.387(8) . ?
C024 H024 0.9500 . ?
N025 C02P 1.326(10) . ?
N025 C03T 1.355(10) . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C027 C02L 1.435(8) . ?
C028 H028 0.9500 . ?
C028 C02A 1.364(9) . ?
C029 H029 0.9500 . ?
C029 C02J 1.402(8) . ?
C02A H02A 0.9500 . ?
N02C C02S 1.277(10) . ?
N02C C03H 1.367(10) . ?
C02D H02D 0.9500 . ?
C02D C03E 1.375(11) . ?
C02E H02E 0.9500 . ?
C02F C02S 1.424(10) . ?
C02F C038 1.438(11) . ?
C02G H02G 0.9500 . ?
C02G C034 1.341(11) . ?
C02I H02I 0.9500 . ?
C02I C02K 1.398(12) . ?
C02I C02W 1.348(13) . ?
C02J H02J 0.9500 . ?
C02K H02K 0.9500 . ?
C02L H02L 0.9500 . ?
N02M C02Z 1.282(10) . ?
N02M C03I 1.341(11) . ?
C02O H02O 0.9500 . ?
C02O C036 1.370(12) . ?
C02P C02Y 1.429(11) . ?
C02P C02Z 1.446(10) . ?
C02Q H02Q 0.9500 . ?
C02Q C038 1.403(11) . ?
C02Q C03B 1.387(12) . ?
C02S C03J 1.481(10) . ?
C02T C03C 1.263(14) . ?
C02T C03E 1.489(14) . ?
C02T C03L 1.523(12) . ?
C02V C034 1.448(14) . ?
C02V C03A 1.336(14) . ?
C02V C03N 1.515(11) . ?
C02W C03O 1.349(14) . ?
C02W C03U 1.473(12) . ?
C02X H02X 0.9500 . ?
C02X C02Y 1.343(12) . ?
C02X C033 1.389(12) . ?
C02Y H02Y 0.9500 . ?
C02Z C03G 1.454(12) . ?
C031 C03H 1.475(10) . ?
C031 C03N 1.346(12) . ?
C032 H032 0.9500 . ?
C032 C03A 1.401(13) . ?
C033 H033 0.9500 . ?
C033 C03G 1.419(12) . ?
C034 H034 0.9500 . ?
C036 H036 0.9500 . ?
C036 C03W 1.328(17) . ?
C038 H038 0.9500 . ?
C039 H039 0.9500 . ?
C039 C03C 1.451(14) . ?
C03A H03A 0.9500 . ?
C03B H03B 0.9500 . ?
C03B C03J 1.369(11) . ?
C03C H03C 0.9500 . ?
C03D H03D 0.9500 . ?
C03D C03O 1.385(12) . ?
C03E H03E 0.9500 . ?
C03G H03G 0.9500 . ?
C03H C03U 1.428(12) . ?
C03I C03Q 1.453(14) . ?
C03I C03T 1.455(12) . ?
C03J H03J 0.9500 . ?
C03L C03T 1.369(13) . ?
C03L C04L 1.321(17) . ?
C03N C047 1.384(15) . ?
C03O H03O 0.9500 . ?
C03Q C03W 1.523(12) . ?
C03Q C04A 1.339(16) . ?
C03S C03U 1.408(14) . ?
C03S C047 1.438(13) . ?
C03S C04M 1.438(15) . ?
C03W C044 1.369(18) . ?
C044 H044 0.9500 . ?
C044 C046 1.372(12) . ?
C046 H046 0.9500 . ?
C047 C04W 1.470(19) . ?
C04A C04L 1.505(15) . ?
C04A C04R 1.411(17) . ?
C04J H04J 0.9500 . ?
C04J C04M 1.385(16) . ?
C04J C04V 1.457(18) . ?
C04L C055 1.42(2) . ?
C04M H04M 0.9500 . ?
C04R H04R 0.9500 . ?
C04R C053 1.442(16) . ?
C04V H04V 0.9500 . ?
C04V C04W 1.353(19) . ?
C04W H04W 0.9500 . ?
C051 H05A 0.9900 . ?
C051 H05B 0.9900 . ?
C051 C053 1.50(2) . ?
C051 C055 1.51(2) . ?
C053 H05C 0.9900 . ?
C053 H05D 0.9900 . ?
C055 H05E 0.9900 . ?
C055 H05F 0.9900 . ?
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
Zn01 O009 C01S Zn06 -111.6(3) 1_544 . . 1_544 ?
Zn01 O009 C01S O00T -109.9(6) 1_544 . . . ?
Zn01 O009 C01S C01D 78.2(6) 1_544 . . . ?
Zn01 O00C C017 O00I -42.5(8) . . . . ?
Zn01 O00C C017 C01U 138.1(4) . . . . ?
Zn01 O00O C01W O00N -15.0(10) . . . . ?
Zn01 O00O C01W C01A 165.9(4) . . . . ?
Zn02 O00B C013 O00J 39.7(9) . . . . ?
Zn02 O00B C013 C022 -140.3(5) . . . . ?
Zn02 O00D C01O Zn03 116.4(4) 1_655 . . . ?
Zn02 O00D C01O O00V 110.3(6) 1_655 . . . ?
Zn02 O00D C01O C01M -71.1(7) 1_655 . . . ?
Zn02 O00F C010 O00R -51.2(8) 1_654 . . . ?
Zn02 O00F C010 C01C 128.0(5) 1_654 . . . ?
Zn02 O00H C01F O00U -105.6(6) 1_554 . . . ?
Zn02 O00H C01F C01N 79.1(5) 1_554 . . . ?
Zn02 O00K C01G O00G 8.5(10) 1_655 . . . ?
Zn02 O00K C01G C01H -170.0(4) 1_655 . . . ?
Zn02 O00L C00W O00E -16.0(9) 1_554 . . . ?
Zn02 O00L C00W C01L 164.1(4) 1_554 . . . ?
Zn03 O00D C01O O00V -6.1(7) . . . . ?
Zn03 O00D C01O C01M 172.5(5) . . . . ?
Zn03 O00G C01G O00K 8.3(8) . . . . ?
Zn03 O00G C01G C01H -173.2(4) . . . . ?
Zn03 O00J C013 O00B -12.6(8) 1_455 . . . ?
Zn03 O00J C013 C022 167.4(4) 1_455 . . . ?
Zn03 O00V C01O O00D 4.8(5) . . . . ?
Zn03 O00V C01O C01M -173.7(6) . . . . ?
Zn03 N011 C02K C02I 171.6(6) . . . . ?
Zn03 N011 C03D C03O -171.7(7) . . . . ?
Zn04 O00A C019 O00S -14.1(7) . . . . ?
Zn04 O00A C019 C01J 168.0(4) . . . . ?
Zn04 O00P C00Z O008 15.6(8) . . . . ?
Zn04 O00P C00Z C018 -164.0(4) . . . . ?
Zn04 O00Q C012 O00M -1.0(7) . . . . ?
Zn04 O00Q C012 C016 177.7(4) . . . . ?
Zn04 N00Y C02G C034 169.4(6) . . . . ?
Zn04 N00Y C032 C03A -168.1(8) . . . . ?
Zn05 O008 C00Z O00P 13.3(9) . . . . ?
Zn05 O008 C00Z C018 -167.1(4) . . . . ?
Zn05 O00A C019 O00S 105.3(6) . . . . ?
Zn05 O00A C019 C01J -72.6(6) . . . . ?
Zn05 O00M C012 O00Q 50.0(8) . . . . ?
Zn05 O00M C012 C016 -128.7(5) . . . . ?
Zn06 O009 C01S O00T 1.6(6) 1_544 . . . ?
Zn06 O009 C01S C01D -170.2(4) 1_544 . . . ?
Zn06 O00I C017 O00C 15.4(7) . . . . ?
Zn06 O00I C017 C01U -165.2(4) . . . . ?
Zn06 O00N C01W O00O -5.0(8) . . . . ?
Zn06 O00N C01W C01A 174.1(4) . . . . ?
Zn06 O00T C01S O009 -1.3(5) 1_544 . . . ?
Zn06 O00T C01S C01D 170.0(6) 1_544 . . . ?
Zn06 N014 C02O C036 -168.3(8) . . . . ?
Zn06 N014 C046 C044 168.2(7) . . . . ?
Zn07 O00E C00W O00L -13.7(8) . . . . ?
Zn07 O00E C00W C01L 166.3(4) . . . . ?
Zn07 O00H C01F O00U 10.1(7) . . . . ?
Zn07 O00H C01F C01N -165.2(4) . . . . ?
Zn07 O00R C010 O00F 4.2(8) 1_655 . . . ?
Zn07 O00R C010 C01C -175.1(4) 1_655 . . . ?
Zn07 N00X C02D C03E -166.3(6) . . . . ?
Zn07 N00X C039 C03C 162.8(7) . . . . ?
O008 C00Z C018 C01Y -11.2(8) . . . . ?
O008 C00Z C018 C028 172.5(6) . . . . ?
O00A C019 C01J C01Z 170.7(5) . . . . ?
O00A C019 C01J C021 -13.1(8) . . . . ?
O00B C013 C022 C01K 12.5(8) . . . . ?
O00B C013 C022 C02L -170.3(6) . . . . ?
O00C C017 C01U C01E -13.7(8) . . . . ?
O00C C017 C01U C02J 170.4(6) . . . . ?
O00E C00W C01L C01Q -173.1(6) . . . . ?
O00E C00W C01L C023 6.4(9) . . . . ?
O00F C010 C01C C01T -6.9(9) . . . . ?
O00F C010 C01C C02A 172.0(6) . . . . ?
O00G C01G C01H C015 178.1(6) . . . . ?
O00G C01G C01H C029 1.2(9) . . . . ?
O00H C01F C01N C01R 8.2(8) . . . 2_575 ?
O00H C01F C01N C026 -172.5(5) . . . . ?
O00I C017 C01U C01E 166.8(5) . . . . ?
O00I C017 C01U C02J -9.1(8) . . . . ?
O00J C013 C022 C01K -167.5(5) . . . . ?
O00J C013 C022 C02L 9.8(8) . . . . ?
O00K C01G C01H C015 -3.2(9) . . . . ?
O00K C01G C01H C029 179.8(6) . . . . ?
O00L C00W C01L C01Q 6.8(8) . . . . ?
O00L C00W C01L C023 -173.7(6) . . . . ?
O00M C012 C016 C01B 7.9(8) . . . . ?
O00M C012 C016 C02E -169.1(6) . . . . ?
O00P C00Z C018 C01Y 168.4(6) . . . . ?
O00P C00Z C018 C028 -7.8(8) . . . . ?
O00Q C012 C016 C01B -170.9(5) . . . . ?
O00Q C012 C016 C02E 12.1(8) . . . . ?
O00R C010 C01C C01T 172.4(6) . . . . ?
O00R C010 C01C C02A -8.7(9) . . . . ?
O00S C019 C01J C01Z -7.3(9) . . . . ?
O00S C019 C01J C021 169.0(6) . . . . ?
O00U C01F C01N C01R -167.2(6) . . . 2_575 ?
O00U C01F C01N C026 12.2(9) . . . . ?
C00W C01L C01Q C01B 176.8(6) . . . . ?
C00W C01L C023 C02E -177.1(6) . . . . ?
N00X C02D C03E C02T -4.9(11) . . . . ?
N00X C039 C03C C02T 12.9(15) . . . . ?
N00Y C02G C034 C02V 4.1(12) . . . . ?
N00Y C032 C03A C02V -5.8(16) . . . . ?
C00Z C018 C01Y C01T -178.4(6) . . . . ?
C00Z C018 C028 C02A 179.2(6) . . . . ?
C010 C01C C01T C01Y 178.3(6) . . . . ?
C010 C01C C02A C028 -177.5(6) . . . . ?
N011 C03D C03O C02W 4.5(14) . . . . ?
C012 C016 C01B C01Q 180.0(6) . . . . ?
C012 C016 C02E C023 179.6(6) . . . . ?
C013 C022 C02L C027 -176.0(6) . . . . ?
N014 C02O C036 C03W 1.1(16) . . . . ?
C015 C01E C01U C017 -174.9(6) . . . . ?
C015 C01E C01U C02J 1.1(9) . . . . ?
C015 C01H C029 C02J 4.9(11) . . . . ?
C016 C01B C01Q C01L 3.0(10) . . . . ?
C017 C01U C02J C029 174.7(6) . . . . ?
C018 C028 C02A C01C -2.6(11) . . . . ?
C019 C01J C01Z C01P 177.4(5) . . . . ?
C019 C01J C021 C020 -179.3(5) . . . . ?
C01A C01I C01K C022 0.7(9) . . . . ?
C01A C027 C02L C022 3.5(10) . . . . ?
C01B C016 C02E C023 2.5(10) . . . . ?
C01C C01T C01Y C018 0.9(10) . . . . ?
C01D C01P C01Z C01J 0.2(9) . . . . ?
C01D C020 C021 C01J 3.5(9) . . . . ?
C01E C015 C01H C01G 177.6(6) . . . . ?
C01E C015 C01H C029 -5.5(10) . . . . ?
C01E C01U C02J C029 -1.5(10) . . . . ?
C01F C01N C026 C01R 179.5(5) . . . . ?
C01G C01H C029 C02J -178.1(6) . . . . ?
C01H C015 C01E C01U 2.3(10) . . . . ?
C01H C029 C02J C01U -1.5(11) . . . . ?
C01I C01A C01W O00N 179.0(5) . . . . ?
C01I C01A C01W O00O -1.8(8) . . . . ?
C01I C01A C027 C02L -6.3(10) . . . . ?
C01I C01K C022 C013 174.0(6) . . . . ?
C01I C01K C022 C02L -3.4(10) . . . . ?
C01K C022 C02L C027 1.3(9) . . . . ?
C01L C023 C02E C016 -2.3(11) . . . . ?
C01M C01X C024 C01M 0.6(11) . . . 2_767 ?
C01N C01R C026 C01N 1.2(10) 2_575 . . . ?
C01O C01M C01X C024 179.7(6) . . . . ?
C01P C01D C01S Zn06 -14.7(17) . . . 1_544 ?
C01P C01D C01S O009 11.7(8) . . . . ?
C01P C01D C01S O00T -159.8(6) . . . . ?
C01P C01D C020 C021 -2.2(9) . . . . ?
C01Q C01L C023 C02E 2.4(11) . . . . ?
C01R C01N C026 C01R -1.2(10) 2_575 . . . ?
C01S C01D C01P C01Z -179.0(5) . . . . ?
C01S C01D C020 C021 177.2(5) . . . . ?
C01T C01C C02A C028 1.4(10) . . . . ?
N01V C02F C02S N02C -2.8(11) . . . . ?
N01V C02F C02S C03J -176.8(7) . . . . ?
N01V C02F C038 C02Q 178.1(7) . . . . ?
N01V C031 C03H N02C 8.2(13) . . . . ?
N01V C031 C03H C03U -176.1(9) . . . . ?
N01V C031 C03N C02V -0.7(18) . . . . ?
N01V C031 C03N C047 -178.3(12) . . . . ?
C01W C01A C01I C01K -178.0(5) . . . . ?
C01W C01A C027 C02L 175.9(6) . . . . ?
C01X C01M C01O Zn03 8(2) . . . . ?
C01X C01M C01O O00D -16.4(9) . . . . ?
C01X C01M C01O O00V 162.2(6) . . . . ?
C01Y C018 C028 C02A 2.9(10) . . . . ?
C01Z C01J C021 C020 -3.0(9) . . . . ?
C020 C01D C01P C01Z 0.3(9) . . . . ?
C020 C01D C01S Zn06 165.9(12) . . . 1_544 ?
C020 C01D C01S O009 -167.6(5) . . . . ?
C020 C01D C01S O00T 20.8(9) . . . . ?
C021 C01J C01Z C01P 1.2(9) . . . . ?
C023 C01L C01Q C01B -2.7(10) . . . . ?
C024 C01M C01O Zn03 -171.3(16) 2_767 . . . ?
C024 C01M C01O O00D 164.0(6) 2_767 . . . ?
C024 C01M C01O O00V -17.5(10) 2_767 . . . ?
C024 C01M C01X C024 -0.6(11) 2_767 . . . ?
N025 C02P C02Y C02X 179.9(7) . . . . ?
N025 C02P C02Z N02M -3.4(12) . . . . ?
N025 C02P C02Z C03G 178.8(7) . . . . ?
C027 C01A C01I C01K 4.2(9) . . . . ?
C027 C01A C01W O00N -3.2(8) . . . . ?
C027 C01A C01W O00O 176.0(6) . . . . ?
C028 C018 C01Y C01T -2.0(10) . . . . ?
C02A C01C C01T C01Y -0.6(10) . . . . ?
N02C C02S C03J C03B -179.7(7) . . . . ?
N02C C03H C03U C02W -10.1(15) . . . . ?
N02C C03H C03U C03S 174.0(10) . . . . ?
C02D N00X C039 C03C -8.5(12) . . . . ?
C02E C016 C01B C01Q -2.9(10) . . . . ?
C02F N01V C031 C03H -7.4(13) . . . . ?
C02F N01V C031 C03N 177.7(10) . . . . ?
C02F C02S C03J C03B -5.5(10) . . . . ?
C02G N00Y C032 C03A 2.9(13) . . . . ?
C02I C02W C03O C03D -6.7(14) . . . . ?
C02I C02W C03U C03H -99.0(12) . . . . ?
C02I C02W C03U C03S 76.9(14) . . . . ?
C02K N011 C03D C03O -1.9(12) . . . . ?
C02K C02I C02W C03O 6.8(14) . . . . ?
C02K C02I C02W C03U -171.1(8) . . . . ?
N02M C02Z C03G C033 -175.2(8) . . . . ?
N02M C03I C03Q C03W 0.5(18) . . . . ?
N02M C03I C03Q C04A -167.2(12) . . . . ?
N02M C03I C03T N025 -2.2(15) . . . . ?
N02M C03I C03T C03L 178.1(11) . . . . ?
C02O N014 C046 C044 -1.9(13) . . . . ?
C02O C036 C03W C03Q 173.6(10) . . . . ?
C02O C036 C03W C044 -3.3(16) . . . . ?
C02P N025 C03T C03I 5.0(13) . . . . ?
C02P N025 C03T C03L -175.4(10) . . . . ?
C02P C02Z C03G C033 2.7(11) . . . . ?
C02Q C03B C03J C02S 2.2(12) . . . . ?
C02S N02C C03H C031 -6.0(12) . . . . ?
C02S N02C C03H C03U 178.3(9) . . . . ?
C02S C02F C038 C02Q -6.1(11) . . . . ?
C02T C03L C03T N025 -4.4(18) . . . . ?
C02T C03L C03T C03I 175.3(10) . . . . ?
C02T C03L C04L C04A -172.1(14) . . . . ?
C02T C03L C04L C055 -2(3) . . . . ?
C02V C03N C047 C03S 172.5(12) . . . . ?
C02V C03N C047 C04W 0(3) . . . . ?
C02W C02I C02K N011 -4.4(13) . . . . ?
C02X C033 C03G C02Z -0.4(12) . . . . ?
C02Y C02P C02Z N02M 174.2(8) . . . . ?
C02Y C02P C02Z C03G -3.6(11) . . . . ?
C02Y C02X C033 C03G -0.9(12) . . . . ?
C02Z N02M C03I C03Q -178.3(10) . . . . ?
C02Z N02M C03I C03T -3.5(14) . . . . ?
C02Z C02P C02Y C02X 2.4(11) . . . . ?
C031 N01V C02F C02S 5.0(11) . . . . ?
C031 N01V C02F C038 -179.2(8) . . . . ?
C031 C03H C03U C02W 174.2(9) . . . . ?
C031 C03H C03U C03S -1.8(16) . . . . ?
C031 C03N C047 C03S -10(2) . . . . ?
C031 C03N C047 C04W 177.1(19) . . . . ?
C032 N00Y C02G C034 -2.1(11) . . . . ?
C033 C02X C02Y C02P -0.1(12) . . . . ?
C034 C02V C03A C032 7.3(15) . . . . ?
C034 C02V C03N C031 -63.2(14) . . . . ?
C034 C02V C03N C047 114.5(13) . . . . ?
C036 C03W C044 C046 3.1(16) . . . . ?
C038 C02F C02S N02C -178.5(7) . . . . ?
C038 C02F C02S C03J 7.5(10) . . . . ?
C038 C02Q C03B C03J -1.0(13) . . . . ?
C039 N00X C02D C03E 5.3(11) . . . . ?
C03A C02V C034 C02G -6.9(14) . . . . ?
C03A C02V C03N C031 131.2(12) . . . . ?
C03A C02V C03N C047 -51.2(18) . . . . ?
C03B C02Q C038 C02F 2.8(12) . . . . ?
C03C C02T C03E C02D 8.6(12) . . . . ?
C03C C02T C03L C03T -131.1(12) . . . . ?
C03C C02T C03L C04L 50(2) . . . . ?
C03D N011 C02K C02I 1.7(11) . . . . ?
C03E C02T C03C C039 -12.4(14) . . . . ?
C03E C02T C03L C03T 64.8(14) . . . . ?
C03E C02T C03L C04L -113.9(15) . . . . ?
C03H N02C C02S C02F 3.3(11) . . . . ?
C03H N02C C02S C03J 177.3(7) . . . . ?
C03H C031 C03N C02V -175.4(10) . . . . ?
C03H C031 C03N C047 7.0(19) . . . . ?
C03I N02M C02Z C02P 6.2(12) . . . . ?
C03I N02M C02Z C03G -176.0(8) . . . . ?
C03I C03Q C03W C036 102.7(14) . . . . ?
C03I C03Q C03W C044 -80.5(14) . . . . ?
C03I C03Q C04A C04L -15(2) . . . . ?
C03I C03Q C04A C04R 171.8(13) . . . . ?
C03L C02T C03C C039 -175.5(9) . . . . ?
C03L C02T C03E C02D 173.9(7) . . . . ?
C03L C04L C055 C051 166.5(19) . . . . ?
C03N C02V C034 C02G -172.9(8) . . . . ?
C03N C02V C03A C032 172.5(9) . . . . ?
C03N C031 C03H N02C -176.9(10) . . . . ?
C03N C031 C03H C03U -1.2(15) . . . . ?
C03N C047 C04W C04V -171(2) . . . . ?
C03O C02W C03U C03H 83.2(13) . . . . ?
C03O C02W C03U C03S -101.0(13) . . . . ?
C03Q C03I C03T N025 172.8(10) . . . . ?
C03Q C03I C03T C03L -6.9(16) . . . . ?
C03Q C03W C044 C046 -173.9(10) . . . . ?
C03Q C04A C04L C03L 1(3) . . . . ?
C03Q C04A C04L C055 -169.3(18) . . . . ?
C03Q C04A C04R C053 177(2) . . . . ?
C03S C047 C04W C04V 16(3) . . . . ?
C03T N025 C02P C02Y -180.0(8) . . . . ?
C03T N025 C02P C02Z -2.5(11) . . . . ?
C03T C03I C03Q C03W -174.5(11) . . . . ?
C03T C03I C03Q C04A 17.8(19) . . . . ?
C03T C03L C04L C04A 9(3) . . . . ?
C03T C03L C04L C055 179.1(18) . . . . ?
C03U C02W C03O C03D 171.2(9) . . . . ?
C03U C03S C047 C03N 7(2) . . . . ?
C03U C03S C047 C04W -179.7(17) . . . . ?
C03U C03S C04M C04J 169.0(16) . . . . ?
C03W C03Q C04A C04L 177.7(14) . . . . ?
C03W C03Q C04A C04R 4(2) . . . . ?
C03W C044 C046 N014 -0.4(15) . . . . ?
C046 N014 C02O C036 1.6(13) . . . . ?
C047 C03S C03U C02W -176.7(11) . . . . ?
C047 C03S C03U C03H -0.9(18) . . . . ?
C047 C03S C04M C04J -9(3) . . . . ?
C04A C03Q C03W C036 -89.5(17) . . . . ?
C04A C03Q C03W C044 87.4(17) . . . . ?
C04A C04L C055 C051 -23(3) . . . . ?
C04A C04R C053 C051 7(3) . . . . ?
C04J C04V C04W C047 -20(4) . . . . ?
C04L C03L C03T N025 174.3(14) . . . . ?
C04L C03L C03T C03I -6(2) . . . . ?
C04L C04A C04R C053 4(3) . . . . ?
C04M C03S C03U C02W 5(2) . . . . ?
C04M C03S C03U C03H -178.8(14) . . . . ?
C04M C03S C047 C03N -175.4(16) . . . . ?
C04M C03S C047 C04W -2(2) . . . . ?
C04M C04J C04V C04W 8(3) . . . . ?
C04R C04A C04L C03L 174.5(17) . . . . ?
C04R C04A C04L C055 4(3) . . . . ?
C04V C04J C04M C03S 6(3) . . . . ?
C053 C051 C055 C04L 33(3) . . . . ?
C055 C051 C053 C04R -24(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.237 -0.038 0.500 4049.2 1174.5 '27 C3H7NO;'
