#------------------------------------------------------------------------------
#$Date: 2022-03-10 05:10:25 +0200 (Thu, 10 Mar 2022) $
#$Revision: 273583 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/65/1566583.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1566583
loop_
_publ_author_name
'Meurer, Florian'
'von Essen, Carolina'
'Kühn, Clemens'
'Puschmann, Horst'
'Bodensteiner, Michael'
_publ_section_title
;
 The benefits of Cu Kβ radiation for the single-crystal X-ray structure
 determination of crystalline sponges
;
_journal_issue                   3
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252522002147
_journal_volume                  9
_journal_year                    2022
_chemical_formula_moiety
'C36 H26 I6 N12 Zn3, C17 H14 O4, 0.25(C6 H12)'
_chemical_formula_sum            'C54.5 H43 I6 N12 O4 Zn3'
_chemical_formula_weight         1887.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-06-23
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.06.18 svn.r64d69d6c for OlexSys, GUI svn.r6354)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.933(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.4866(13)
_cell_length_b                   14.9746(6)
_cell_length_c                   31.0009(12)
_cell_measurement_reflns_used    8812
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.7200
_cell_measurement_theta_min      4.1430
_cell_volume                     15663.6(11)
_computing_cell_refinement       'CrysAlisPro 1.171.41.47a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.47a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.47a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -44.00  25.00   1.00   20.00    --  -44.42  57.00-120.00   69
  2  ω     27.00  80.00   1.00   20.00    --   44.42-125.00   0.00   53
  3  ω     24.00 110.00   1.00   20.00    --   44.42  57.00  60.00   86
  4  ω     37.00  72.00   1.00  100.00    --  104.50 -45.00   0.00   35
  5  ω    104.00 173.00   1.00  100.00    --  104.50 125.00 -60.00   69
  6  ω     81.00 170.00   1.00  100.00    --  104.50  30.00 150.00   89
  7  ω     44.00 112.00   1.00  100.00    --  104.50-125.00  60.00   68
  8  ω     33.00 112.00   1.00  100.00    --  104.50-125.00 -60.00   79
  9  ω     36.00  72.00   1.00  100.00    --  104.50 -45.00  30.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            28426
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.991
_diffrn_reflns_theta_min         3.653
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    19.985
_exptl_absorpt_correction_T_max  0.402
_exptl_absorpt_correction_T_min  0.205
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.47a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
   a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       block
_exptl_crystal_F_000             7152
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.727
_refine_diff_density_min         -2.174
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         14938
_refine_ls_number_restraints     200
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.1227
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1889P)²+504.6206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3415
_refine_ls_wR_factor_ref         0.3555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11396
_reflns_number_total             14938
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lt5046.cif
_cod_data_source_block           alpha_me-daid_zni2
_cod_original_formula_sum        'C54.50 H43 I6 N12 O4 Zn3'
_cod_database_code               1566583
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.266
_shelx_estimated_absorpt_t_min   0.142
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C1 = C2-C7 = C1-C4 = C4-C5 = C5-C6 = C6-C7
 1.54 with sigma of 0.02
 C2-C4 = C2-C6 = C1-C5 = C4-C6 = C5-C7
 2.54 with sigma of 0.04
 C2-C1 \\sim C1-C4 \\sim C4-C5 \\sim C5-C6 \\sim C6-C7 \\sim C7-C2
 with sigma of 0.02
 C2-C6 \\sim C4-C6 \\sim C1-C7 \\sim C1-C5 \\sim C5-C7 \\sim C2-C4
 with sigma of 0.04
 Zn09-N00T \\sim Zn-N00T
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C2 \\sim C4 \\sim C2 \\sim C6 \\sim C1 \\sim C5 \\sim C4 \\sim C6 \\sim C5
\\sim C7: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 2A
C01Z \\sim C020: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.001 within 2A
C020 \\sim C01Z: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2A
C024 \\sim C022 \\sim C01Y \\sim C01I \\sim C01L \\sim C01P: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.001 within 2A
C01W \\sim C01X \\sim C00L \\sim C016 \\sim C014: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.001 within 2A
Uanis(O01U) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C7) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.1
Uanis(C020) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) = Uanis(C017)
Uanis(I03) = Uanis(I03A)
Uanis(I06A) = Uanis(I06)
Uanis(Zn) = Uanis(Zn09)
Uanis(C025) = Uanis(C01E)
4. Rigid body (RIGU) restrains
 I06A, Zn, I03A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 I06, Zn09, I03
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Zn)=Sof(I06A)=Sof(I03A)=1-FVAR(1)
 Sof(I03)=Sof(I06)=Sof(Zn09)=FVAR(1)
 Fixed Sof: C2(0.25) H2A(0.25) H2B(0.25) C1(0.25) H1A(0.25) H1B(0.25) C4(0.25)
 H4A(0.25) H4B(0.25) C5(0.25) H5A(0.25) H5B(0.25) C6(0.25) H6A(0.25) H6B(0.25)
 C7(0.25) H7A(0.25) H7B(0.25)
 Fixed X: C01Z(0.274199)
 Fixed Y: C01Z(-0.16917)
 Fixed Z: C01Z(0.53323)
6.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1A,H1B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
6.b Me refined with riding coordinates:
 C01Z(H01C,H01I,H01K)
6.c Aromatic/amide H refined with riding coordinates:
 N00D(H00D), N00H(H00H), C00U(H00U), C00X(H00X), C00Z(H00Z), C010(H010),
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C019(H019),
 C01A(H01A), C01B(H01B), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G),
 C01H(H01H), C01J(H01J), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R),
 C01T(H01T), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y), C021(H021),
 C023(H023), C024(H024), C025(H025), C3(H3)
6.d Idealised Me refined as rotating group:
 C020(H02A,H02B,H02C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 552 electrons were 
found in a volume of 3260Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1.5[C6H12] per Asymmetric Unit 
which account for 576 electrons 
per unit cell.
;
_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
- B-factor correction
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I001 I 0.14778(3) -0.09997(8) 0.49316(3) 0.0590(3) Uani 1 1 d . . . . .
I002 I 0.09882(4) -0.23284(8) 0.60030(5) 0.0711(4) Uani 1 1 d . . . . .
I03 I 0.37226(6) 0.66051(10) 0.79866(5) 0.0689(5) Uani 0.887(3) 1 d . . P A 1
I04 I 0.38512(5) 1.24217(9) 0.43808(6) 0.0847(5) Uani 1 1 d . . . . .
I05 I 0.47976(5) 1.14467(11) 0.37025(4) 0.0862(5) Uani 1 1 d . . . . .
I06 I 0.26142(6) 0.72865(10) 0.70285(7) 0.0793(6) Uani 0.887(3) 1 d . . P A 1
Zn07 Zn 0.12192(5) -0.10003(13) 0.56329(6) 0.0429(4) Uani 1 1 d . . . . .
Zn08 Zn 0.42070(7) 1.12436(15) 0.40519(7) 0.0593(6) Uani 1 1 d . . . . .
Zn09 Zn 0.32307(9) 0.63782(15) 0.72563(10) 0.0502(6) Uani 0.887(3) 1 d D . P A 1
N00A N 0.1642(4) -0.0358(8) 0.6081(4) 0.042(2) Uani 1 1 d . . . . .
O O 0.2309(3) 0.1516(8) 0.5362(4) 0.056(3) Uani 1 1 d . . . . .
N00C N 0.4566(4) 0.6504(9) 0.5845(4) 0.048(3) Uani 1 1 d . . . . .
N00D N 0.4215(3) 0.7813(8) 0.5596(4) 0.041(2) Uani 1 1 d . . . . .
H00D H 0.402248 0.819267 0.560831 0.049 Uiso 1 1 calc R U . . .
N00E N 0.4745(4) 0.7336(9) 0.5271(4) 0.045(3) Uani 1 1 d . . . . .
N00F N 0.3819(4) -0.0547(9) 0.8584(4) 0.051(3) Uani 1 1 d . . . . .
N00G N 0.3196(4) 0.1756(7) 0.7492(4) 0.043(3) Uani 1 1 d . . . . .
N00H N 0.2632(3) 0.1847(8) 0.6894(4) 0.044(3) Uani 1 1 d . . . . .
H00H H 0.247763 0.216556 0.668928 0.052 Uiso 1 1 calc R U . . .
N00I N 0.2801(4) 0.0480(8) 0.7263(4) 0.049(3) Uani 1 1 d . . . . .
N00J N 0.5764(4) 0.4884(11) 0.5580(4) 0.055(3) Uani 1 1 d . . . . .
O1 O 0.3171(4) 0.2822(9) 0.6239(5) 0.071(3) Uani 1 1 d . . . . .
C00L C 0.3350(6) 0.0384(10) 0.7888(6) 0.061(2) Uani 1 1 d . U . . .
C00M C 0.4457(5) 0.7903(10) 0.5319(4) 0.045(3) Uani 1 1 d . . . . .
C00N C 0.4412(4) 0.8751(11) 0.5042(4) 0.045(3) Uani 1 1 d . . . . .
N00O N 0.4314(4) 1.0220(10) 0.4509(4) 0.057(3) Uani 1 1 d . . . . .
N00P N 0.3529(4) 0.6579(10) 0.6752(4) 0.054(3) Uani 1 1 d . . . . .
C00Q C 0.3100(5) 0.0893(9) 0.7519(5) 0.045(3) Uani 1 1 d . . . . .
C00R C 0.2260(4) 0.0525(9) 0.6642(4) 0.039(3) Uani 1 1 d . . . . .
C00S C 0.2944(4) 0.2215(8) 0.7189(5) 0.043(3) Uani 1 1 d . . . . .
N00T N 0.3110(4) 0.4994(8) 0.7196(5) 0.057(3) Uani 1 1 d D . . . .
C00U C 0.1723(4) 0.0505(11) 0.6026(5) 0.048(3) Uani 1 1 d . . . . .
H00U H 0.156309 0.081971 0.578838 0.058 Uiso 1 1 calc R U . . .
C00V C 0.4790(5) 0.6641(10) 0.5568(5) 0.049(3) Uani 1 1 d . . . . .
C00W C 0.2580(4) 0.0986(8) 0.6941(4) 0.039(3) Uani 1 1 d . . . . .
C00X C 0.5295(5) 0.5964(11) 0.5205(5) 0.050(3) Uani 1 1 d . . . . .
H00X H 0.519914 0.630792 0.494792 0.060 Uiso 1 1 calc R U . . .
C00Y C 0.3000(5) 0.3190(9) 0.7171(5) 0.046(3) Uani 1 1 d . . . . .
C00Z C 0.2017(4) 0.0947(9) 0.6289(4) 0.043(3) Uani 1 1 d . . . . .
H00Z H 0.206037 0.155845 0.623227 0.051 Uiso 1 1 calc R U . . .
C010 C 0.4684(5) 0.8912(11) 0.4784(5) 0.048(3) Uani 1 1 d . . . . .
H010 H 0.489560 0.850828 0.478018 0.058 Uiso 1 1 calc R U . . .
C011 C 0.5121(4) 0.6054(10) 0.5561(5) 0.043(3) Uani 1 1 d . . . . .
O012 O 0.2355(5) 0.6592(10) 0.5802(7) 0.100(6) Uani 1 1 d . . . . .
C013 C 0.4289(5) 0.7077(11) 0.5862(5) 0.046(3) Uani 1 1 d . . . . .
C014 C 0.3524(5) -0.0959(10) 0.8279(6) 0.060(2) Uani 1 1 d . U . . .
H014 H 0.348251 -0.158157 0.830709 0.073 Uiso 1 1 calc R U . . .
C015 C 0.4640(4) 0.9675(11) 0.4531(5) 0.048(3) Uani 1 1 d . . . . .
H015 H 0.483591 0.982800 0.436884 0.058 Uiso 1 1 calc R U . . .
C016 C 0.3293(5) -0.0516(10) 0.7942(6) 0.061(2) Uani 1 1 d . U . . .
H016 H 0.309075 -0.082380 0.774249 0.073 Uiso 1 1 calc R U . . .
C017 C 0.3439(7) 0.7222(15) 0.6452(8) 0.080(4) Uani 1 1 d . . . . .
H017 H 0.320548 0.756176 0.644486 0.095 Uiso 1 1 calc R U . . .
C018 C 0.5617(5) 0.5369(10) 0.5212(5) 0.048(3) Uani 1 1 d . . . . .
H018 H 0.572952 0.530879 0.495833 0.057 Uiso 1 1 calc R U . . .
C019 C 0.2181(4) -0.0375(9) 0.6707(5) 0.047(3) Uani 1 1 d . . . . .
H019 H 0.234513 -0.069775 0.693887 0.057 Uiso 1 1 calc R U . . .
C01A C 0.1870(5) -0.0793(10) 0.6438(5) 0.053(4) Uani 1 1 d . . . . .
H01A H 0.180895 -0.139278 0.649880 0.063 Uiso 1 1 calc R U . . .
C01B C 0.3318(6) 0.3556(12) 0.7458(6) 0.066(5) Uani 1 1 d . . . . .
H01B H 0.349399 0.319197 0.766093 0.079 Uiso 1 1 calc R U . . .
C01C C 0.2394(7) 0.5726(14) 0.5804(7) 0.071(5) Uani 1 1 d . . . . .
C01D C 0.3376(7) 0.4485(10) 0.7444(7) 0.072(6) Uani 1 1 d . . . . .
H01D H 0.360866 0.474468 0.761508 0.086 Uiso 1 1 calc R U . . .
C01E C 0.3671(6) 0.7418(15) 0.6152(7) 0.075(4) Uani 1 1 d . . . . .
H01E H 0.359958 0.787791 0.593982 0.090 Uiso 1 1 calc R U . . .
C01F C 0.4097(5) 0.9276(12) 0.5038(5) 0.056(4) Uani 1 1 d . . . . .
H01F H 0.390085 0.913581 0.520213 0.067 Uiso 1 1 calc R U . . .
C01G C 0.2287(5) 0.2369(12) 0.5427(6) 0.057(4) Uani 1 1 d . . . . .
H01G H 0.206407 0.267684 0.526245 0.069 Uiso 1 1 calc R U . . .
C01H C 0.2787(5) 0.4630(9) 0.6941(5) 0.052(4) Uani 1 1 d . . . . .
H01H H 0.259871 0.501632 0.676716 0.063 Uiso 1 1 calc R U . . .
C01I C 0.2633(7) 0.1040(13) 0.5586(8) 0.076(2) Uani 1 1 d . U . . .
C01J C 0.4073(6) 1.0051(12) 0.4772(6) 0.060(4) Uani 1 1 d . . . . .
H01J H 0.386999 1.047240 0.478588 0.072 Uiso 1 1 calc R U . . .
C01K C 0.2559(5) 0.2859(11) 0.5713(7) 0.057(4) Uani 1 1 d . . . . .
C01L C 0.2921(7) 0.1475(13) 0.5897(8) 0.076(2) Uani 1 1 d . U . . .
C01M C 0.4024(5) 0.6901(10) 0.6173(5) 0.049(3) Uani 1 1 d . . . . .
C01N C 0.2908(6) 0.2458(14) 0.5980(7) 0.067(5) Uani 1 1 d . . . . .
C01O C 0.2809(6) 0.4475(12) 0.5753(8) 0.072(6) Uani 1 1 d . . . . .
H01O H 0.306265 0.424613 0.573556 0.087 Uiso 1 1 calc R U . . .
C01P C 0.3228(7) 0.0932(13) 0.6149(8) 0.076(2) Uani 1 1 d . U . . .
H01P H 0.343151 0.120435 0.636211 0.091 Uiso 1 1 calc R U . . .
C01Q C 0.2716(5) 0.3746(12) 0.6918(5) 0.054(4) Uani 1 1 d . . . . .
H01Q H 0.248222 0.350941 0.673805 0.065 Uiso 1 1 calc R U . . .
C01R C 0.2768(6) 0.5405(14) 0.5780(7) 0.067(5) Uani 1 1 d . . . . .
H01R H 0.298455 0.579687 0.578187 0.080 Uiso 1 1 calc R U . . .
C01S C 0.2504(6) 0.3866(14) 0.5749(6) 0.066(5) Uani 1 1 d . . . . .
C01T C 0.2086(7) 0.5130(15) 0.5826(6) 0.071(5) Uani 1 1 d . . . . .
H01T H 0.184028 0.534622 0.587573 0.085 Uiso 1 1 calc R U . . .
O01U O 0.2992(6) -0.1247(11) 0.5695(7) 0.105(6) Uani 1 1 d . U . . .
C01V C 0.2143(6) 0.4203(13) 0.5774(6) 0.063(4) Uani 1 1 d . . . . .
H01V H 0.192450 0.380803 0.575549 0.076 Uiso 1 1 calc R U . . .
C01W C 0.3852(6) 0.0314(10) 0.8531(6) 0.061(2) Uani 1 1 d . U . . .
H01W H 0.404405 0.061899 0.874342 0.074 Uiso 1 1 calc R U . . .
C01X C 0.3636(5) 0.0815(10) 0.8197(6) 0.061(2) Uani 1 1 d . U . . .
H01X H 0.368086 0.143808 0.817787 0.073 Uiso 1 1 calc R U . . .
C01Y C 0.2622(7) 0.0122(13) 0.5503(8) 0.076(2) Uani 1 1 d . U . . .
H01Y H 0.241498 -0.015354 0.529657 0.091 Uiso 1 1 calc R U . . .
C01Z C 0.274199 -0.169170 0.533230 0.095(8) Uani 1 1 d . . . . .
H01C H 0.281381 -0.232518 0.533504 0.142 Uiso 1 1 calc R U . . .
H01I H 0.246485 -0.163428 0.535897 0.142 Uiso 1 1 calc R U . . .
H01K H 0.277598 -0.142020 0.505487 0.142 Uiso 1 1 calc R U . . .
C020 C 0.1955(9) 0.6937(18) 0.5846(9) 0.098(7) Uani 1 1 d . U . . .
H02A H 0.176296 0.683443 0.556947 0.147 Uiso 1 1 calc R U . . .
H02B H 0.197259 0.757795 0.590998 0.147 Uiso 1 1 calc R U . . .
H02C H 0.186780 0.662196 0.608646 0.147 Uiso 1 1 calc R U . . .
C021 C 0.5328(8) 0.561(2) 0.5956(8) 0.105(9) Uani 1 1 d . . . . .
H021 H 0.525236 0.570265 0.622998 0.126 Uiso 1 1 calc R U . . .
C022 C 0.2935(7) -0.0350(14) 0.5745(8) 0.076(2) Uani 1 1 d . U . . .
C023 C 0.5605(7) 0.509(2) 0.5932(7) 0.096(9) Uani 1 1 d . . . . .
H023 H 0.572386 0.480617 0.620035 0.115 Uiso 1 1 calc R U . . .
C024 C 0.3234(7) 0.0081(13) 0.6091(8) 0.076(2) Uani 1 1 d . U . . .
H024 H 0.343148 -0.027134 0.627275 0.092 Uiso 1 1 calc R U . . .
C025 C 0.4096(6) 0.6236(15) 0.6471(7) 0.075(4) Uani 1 1 d . . . . .
H025 H 0.433651 0.590812 0.650244 0.090 Uiso 1 1 calc R U . . .
C3 C 0.3837(7) 0.6023(15) 0.6726(8) 0.080(4) Uani 1 1 d . . . . .
H3 H 0.386895 0.548144 0.688936 0.095 Uiso 1 1 calc R U . . .
Zn Zn 0.3077(8) 0.6414(10) 0.7094(8) 0.0502(6) Uani 0.113(3) 1 d D . P A 2
I06A I 0.2436(5) 0.7143(9) 0.6731(6) 0.0793(6) Uani 0.113(3) 1 d . . P A 2
I03A I 0.3516(5) 0.6826(8) 0.7823(4) 0.0689(5) Uani 0.113(3) 1 d . . P A 2
C2 C 0.4761(18) 0.307(4) 0.620(2) 0.089(11) Uani 0.25 1 d D U P . .
H2A H 0.471883 0.308130 0.650486 0.107 Uiso 0.25 1 calc R U P . .
H2B H 0.502388 0.334009 0.620089 0.107 Uiso 0.25 1 calc R U P . .
C1 C 0.4764(16) 0.210(4) 0.605(3) 0.090(11) Uani 0.25 1 d D U P . .
H1A H 0.487404 0.207887 0.577526 0.109 Uiso 0.25 1 calc R U P . .
H1B H 0.494163 0.175105 0.627628 0.109 Uiso 0.25 1 calc R U P . .
C4 C 0.435(2) 0.167(3) 0.595(2) 0.091(11) Uani 0.25 1 d D U P . .
H4A H 0.427450 0.155314 0.623535 0.109 Uiso 0.25 1 calc R U P . .
H4B H 0.436892 0.109328 0.580322 0.109 Uiso 0.25 1 calc R U P . .
C5 C 0.4035(18) 0.225(4) 0.566(2) 0.089(11) Uani 0.25 1 d D U P . .
H5A H 0.377224 0.197750 0.566296 0.107 Uiso 0.25 1 calc R U P . .
H5B H 0.407639 0.223762 0.535794 0.107 Uiso 0.25 1 calc R U P . .
C6 C 0.4033(16) 0.322(4) 0.582(3) 0.088(11) Uani 0.25 1 d D U P . .
H6A H 0.385433 0.356897 0.558995 0.106 Uiso 0.25 1 calc R U P . .
H6B H 0.392435 0.323827 0.609064 0.106 Uiso 0.25 1 calc R U P . .
C7 C 0.444(2) 0.365(3) 0.591(3) 0.088(11) Uani 0.25 1 d D U P . .
H7A H 0.452256 0.376484 0.562755 0.106 Uiso 0.25 1 calc R U P . .
H7B H 0.442909 0.422731 0.605968 0.106 Uiso 0.25 1 calc R U P . .
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'
I I -0.3257 6.8362 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 -2 0.0252
13 4 -16 0.0355
8 8 -10 0.0348
6 9 -4 0.0436
11 8 -1 0.0713
-17 6 9 0.0685
-4 9 6 0.0564
2 8 11 0.0803
-10 7 13 0.0635
5 3 17 0.0908
21 -3 -5 0.0743
-15 -2 17 0.0482
-7 -4 18 0.0602
16 -7 0 0.0767
20 3 -10 0.0555
3 -10 2 0.0482
-1 0 1 0.0512
-1 -1 2 0.0479
1 0 0 0.0866
-4 0 20 0.0780
1 -2 2 0.0682
1 -1 2 0.0853
1 0 1 0.0989
1 0 2 0.0922
2 10 -2 0.0476
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
I002 Zn07 I001 126.80(9) . . ?
N00A Zn07 I001 104.9(3) . . ?
N00A Zn07 I002 108.3(3) . . ?
N00J Zn07 I001 109.6(4) 3_445 . ?
N00J Zn07 I002 103.9(4) 3_445 . ?
N00J Zn07 N00A 100.4(5) 3_445 . ?
I04 Zn08 I05 127.11(10) . . ?
N00F Zn08 I04 110.3(4) 6_565 . ?
N00F Zn08 I05 103.1(4) 6_565 . ?
N00F Zn08 N00O 96.1(5) 6_565 . ?
N00O Zn08 I04 106.2(4) . . ?
N00O Zn08 I05 109.8(5) . . ?
I06 Zn09 I03 123.23(12) . . ?
N00P Zn09 I03 108.0(4) . . ?
N00P Zn09 I06 103.6(4) . . ?
N00P Zn09 N00T 101.3(6) . . ?
N00T Zn09 I03 106.9(5) . . ?
N00T Zn09 I06 111.6(4) . . ?
C00U N00A Zn07 120.6(9) . . ?
C00U N00A C01A 117.2(12) . . ?
C01A N00A Zn07 122.2(10) . . ?
C01G O C01I 119.7(15) . . ?
C00V N00C C013 118.0(13) . . ?
C00M N00D H00D 123.0 . . ?
C00M N00D C013 114.1(12) . . ?
C013 N00D H00D 123.0 . . ?
C00M N00E C00V 112.7(13) . . ?
C014 N00F Zn08 122.6(10) . 6_566 ?
C01W N00F Zn08 122.1(10) . 6_566 ?
C01W N00F C014 115.2(13) . . ?
C00S N00G C00Q 114.1(12) . . ?
C00S N00H H00H 122.4 . . ?
C00W N00H H00H 122.4 . . ?
C00W N00H C00S 115.2(11) . . ?
C00Q N00I C00W 115.6(12) . . ?
C018 N00J Zn07 124.2(11) . 3 ?
C023 N00J Zn07 121.3(12) . 3 ?
C023 N00J C018 114.2(15) . . ?
C016 C00L C00Q 121.2(14) . . ?
C016 C00L C01X 118.1(15) . . ?
C01X C00L C00Q 120.6(14) . . ?
N00D C00M N00E 126.2(13) . . ?
N00D C00M C00N 116.5(13) . . ?
N00E C00M C00N 117.2(13) . . ?
C010 C00N C00M 118.2(13) . . ?
C01F C00N C00M 118.8(15) . . ?
C01F C00N C010 122.8(15) . . ?
C015 N00O Zn08 120.1(12) . . ?
C01J N00O Zn08 121.7(12) . . ?
C01J N00O C015 118.2(14) . . ?
C017 N00P Zn09 123.7(12) . . ?
C017 N00P C3 118.2(16) . . ?
C017 N00P Zn 110.7(13) . . ?
C3 N00P Zn09 118.1(12) . . ?
C3 N00P Zn 129.3(14) . . ?
N00G C00Q C00L 115.4(13) . . ?
N00I C00Q N00G 125.9(13) . . ?
N00I C00Q C00L 118.6(13) . . ?
C00Z C00R C00W 122.7(13) . . ?
C00Z C00R C019 116.8(12) . . ?
C019 C00R C00W 120.5(11) . . ?
N00G C00S N00H 124.7(12) . . ?
N00G C00S C00Y 117.8(12) . . ?
N00H C00S C00Y 117.5(12) . . ?
C01D N00T Zn09 114.7(12) . . ?
C01D N00T C01H 120.2(13) . . ?
C01D N00T Zn 132.2(14) . . ?
C01H N00T Zn09 125.1(10) . . ?
C01H N00T Zn 107.6(12) . . ?
N00A C00U H00U 118.2 . . ?
C00Z C00U N00A 123.5(12) . . ?
C00Z C00U H00U 118.2 . . ?
N00C C00V N00E 124.7(14) . . ?
N00C C00V C011 119.9(13) . . ?
N00E C00V C011 115.4(14) . . ?
N00H C00W N00I 124.2(13) . . ?
N00H C00W C00R 119.7(12) . . ?
N00I C00W C00R 116.1(12) . . ?
C011 C00X H00X 119.2 . . ?
C011 C00X C018 121.5(13) . . ?
C018 C00X H00X 119.3 . . ?
C01B C00Y C00S 117.6(13) . . ?
C01B C00Y C01Q 119.9(14) . . ?
C01Q C00Y C00S 122.0(14) . . ?
C00R C00Z H00Z 119.6 . . ?
C00U C00Z C00R 120.9(13) . . ?
C00U C00Z H00Z 119.6 . . ?
C00N C010 H010 121.0 . . ?
C00N C010 C015 118.0(15) . . ?
C015 C010 H010 121.0 . . ?
C00V C011 C021 121.5(17) . . ?
C00X C011 C00V 123.5(13) . . ?
C00X C011 C021 114.5(17) . . ?
C01C O012 C020 116(2) . . ?
N00C C013 N00D 124.1(13) . . ?
N00C C013 C01M 117.8(13) . . ?
N00D C013 C01M 118.1(13) . . ?
N00F C014 H014 118.6 . . ?
C016 C014 N00F 122.9(14) . . ?
C016 C014 H014 118.6 . . ?
N00O C015 C010 120.8(16) . . ?
N00O C015 H015 119.6 . . ?
C010 C015 H015 119.6 . . ?
C00L C016 H016 120.1 . . ?
C014 C016 C00L 119.9(15) . . ?
C014 C016 H016 120.1 . . ?
N00P C017 H017 118.6 . . ?
N00P C017 C01E 122.9(18) . . ?
C01E C017 H017 118.6 . . ?
N00J C018 C00X 120.1(14) . . ?
N00J C018 H018 119.9 . . ?
C00X C018 H018 119.9 . . ?
C00R C019 H019 119.8 . . ?
C01A C019 C00R 120.3(12) . . ?
C01A C019 H019 119.8 . . ?
N00A C01A H01A 119.4 . . ?
C019 C01A N00A 121.2(14) . . ?
C019 C01A H01A 119.4 . . ?
C00Y C01B H01B 120.9 . . ?
C00Y C01B C01D 118.2(16) . . ?
C01D C01B H01B 120.9 . . ?
O012 C01C C01R 116(2) . . ?
O012 C01C C01T 123.8(19) . . ?
C01R C01C C01T 120.1(19) . . ?
N00T C01D C01B 120.5(17) . . ?
N00T C01D H01D 119.7 . . ?
C01B C01D H01D 119.7 . . ?
C017 C01E H01E 121.3 . . ?
C017 C01E C01M 117.4(17) . . ?
C01M C01E H01E 121.3 . . ?
C00N C01F H01F 122.1 . . ?
C00N C01F C01J 115.8(17) . . ?
C01J C01F H01F 122.1 . . ?
O C01G H01G 117.4 . . ?
O C01G C01K 125.2(15) . . ?
C01K C01G H01G 117.4 . . ?
N00T C01H H01H 118.3 . . ?
N00T C01H C01Q 123.4(15) . . ?
C01Q C01H H01H 118.3 . . ?
O C01I C01L 119.4(17) . . ?
O C01I C01Y 115.2(19) . . ?
C01L C01I C01Y 125.1(19) . . ?
N00O C01J C01F 123.7(17) . . ?
N00O C01J H01J 118.1 . . ?
C01F C01J H01J 118.1 . . ?
C01G C01K C01N 122.0(16) . . ?
C01G C01K C01S 120.0(15) . . ?
C01N C01K C01S 118.0(18) . . ?
C01I C01L C01N 122.3(18) . . ?
C01I C01L C01P 116.9(18) . . ?
C01P C01L C01N 120.8(19) . . ?
C01E C01M C013 120.4(14) . . ?
C025 C01M C013 121.7(14) . . ?
C025 C01M C01E 117.9(16) . . ?
O1 C01N C01K 128(2) . . ?
O1 C01N C01L 120.7(18) . . ?
C01K C01N C01L 111.2(19) . . ?
C01R C01O H01O 117.9 . . ?
C01S C01O H01O 117.9 . . ?
C01S C01O C01R 124.3(17) . . ?
C01L C01P H01P 119.4 . . ?
C024 C01P C01L 121(2) . . ?
C024 C01P H01P 119.4 . . ?
C00Y C01Q H01Q 121.3 . . ?
C01H C01Q C00Y 117.3(15) . . ?
C01H C01Q H01Q 121.3 . . ?
C01C C01R C01O 117(2) . . ?
C01C C01R H01R 121.5 . . ?
C01O C01R H01R 121.5 . . ?
C01O C01S C01K 122.8(15) . . ?
C01V C01S C01K 120.0(19) . . ?
C01V C01S C01O 117.2(18) . . ?
C01C C01T H01T 120.1 . . ?
C01C C01T C01V 119.7(19) . . ?
C01V C01T H01T 120.1 . . ?
C022 O01U C01Z 117.9(15) . . ?
C01S C01V C01T 121(2) . . ?
C01S C01V H01V 119.3 . . ?
C01T C01V H01V 119.3 . . ?
N00F C01W H01W 117.0 . . ?
N00F C01W C01X 126.0(14) . . ?
C01X C01W H01W 117.0 . . ?
C00L C01X H01X 121.1 . . ?
C01W C01X C00L 117.8(15) . . ?
C01W C01X H01X 121.1 . . ?
C01I C01Y H01Y 122.6 . . ?
C022 C01Y C01I 115(2) . . ?
C022 C01Y H01Y 122.6 . . ?
O01U C01Z H01C 109.5 . . ?
O01U C01Z H01I 109.5 . . ?
O01U C01Z H01K 109.5 . . ?
H01C C01Z H01I 109.5 . . ?
H01C C01Z H01K 109.5 . . ?
H01I C01Z H01K 109.5 . . ?
O012 C020 H02A 109.5 . . ?
O012 C020 H02B 109.5 . . ?
O012 C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C011 C021 H021 120.4 . . ?
C023 C021 C011 119(2) . . ?
C023 C021 H021 120.4 . . ?
O01U C022 C01Y 124(2) . . ?
O01U C022 C024 114.7(18) . . ?
C01Y C022 C024 121.5(18) . . ?
N00J C023 H023 115.3 . . ?
C021 C023 N00J 129(2) . . ?
C021 C023 H023 115.3 . . ?
C01P C024 C022 121(2) . . ?
C01P C024 H024 119.7 . . ?
C022 C024 H024 119.7 . . ?
C01M C025 H025 119.2 . . ?
C01M C025 C3 121.7(18) . . ?
C3 C025 H025 119.2 . . ?
N00P C3 H3 119.7 . . ?
C025 C3 N00P 120.5(18) . . ?
C025 C3 H3 119.7 . . ?
N00P Zn N00T 99.8(10) . . ?
N00P Zn I06A 113.8(10) . . ?
N00P Zn I03A 93.0(11) . . ?
N00T Zn I06A 120.8(12) . . ?
N00T Zn I03A 96.1(10) . . ?
I06A Zn I03A 127.2(10) . . ?
H2A C2 H2B 107.7 . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C7 C2 H2A 108.8 . . ?
C7 C2 H2B 108.8 . . ?
C7 C2 C1 114(2) . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C4 C1 C2 113(2) . . ?
C4 C1 H1A 109.0 . . ?
C4 C1 H1B 109.0 . . ?
C1 C4 H4A 108.8 . . ?
C1 C4 H4B 108.8 . . ?
C1 C4 C5 114(2) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
C4 C5 C6 114(2) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 C5 113(2) . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
C2 C7 C6 113(2) . . ?
C2 C7 H7A 108.9 . . ?
C2 C7 H7B 108.9 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
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
I001 Zn07 2.515(2) . ?
I002 Zn07 2.507(2) . ?
I03 Zn09 2.556(3) . ?
I04 Zn08 2.485(3) . ?
I05 Zn08 2.515(3) . ?
I06 Zn09 2.499(3) . ?
Zn07 N00A 2.035(12) . ?
Zn07 N00J 2.035(13) 3_445 ?
Zn08 N00F 2.046(12) 6_565 ?
Zn08 N00O 2.068(14) . ?
Zn09 N00P 2.064(14) . ?
Zn09 N00T 2.114(12) . ?
N00A C00U 1.34(2) . ?
N00A C01A 1.382(18) . ?
O C01G 1.30(2) . ?
O C01I 1.39(2) . ?
N00C C00V 1.29(2) . ?
N00C C013 1.29(2) . ?
N00D H00D 0.8800 . ?
N00D C00M 1.32(2) . ?
N00D C013 1.367(18) . ?
N00E C00M 1.34(2) . ?
N00E C00V 1.377(19) . ?
N00F C014 1.383(19) . ?
N00F C01W 1.31(2) . ?
N00G C00Q 1.342(18) . ?
N00G C00S 1.330(17) . ?
N00H H00H 0.8800 . ?
N00H C00S 1.376(17) . ?
N00H C00W 1.314(18) . ?
N00I C00Q 1.320(19) . ?
N00I C00W 1.354(17) . ?
N00J C018 1.359(19) . ?
N00J C023 1.36(2) . ?
O1 C01N 1.21(2) . ?
C00L C00Q 1.49(2) . ?
C00L C016 1.38(2) . ?
C00L C01X 1.38(2) . ?
C00M C00N 1.52(2) . ?
C00N C010 1.37(2) . ?
C00N C01F 1.34(2) . ?
N00O C015 1.38(2) . ?
N00O C01J 1.30(2) . ?
N00P C017 1.33(2) . ?
N00P C3 1.36(2) . ?
N00P Zn 2.07(3) . ?
C00R C00W 1.462(18) . ?
C00R C00Z 1.385(18) . ?
C00R C019 1.40(2) . ?
C00S C00Y 1.475(18) . ?
N00T C01D 1.31(2) . ?
N00T C01H 1.34(2) . ?
N00T Zn 2.149(19) . ?
C00U H00U 0.9500 . ?
C00U C00Z 1.34(2) . ?
C00V C011 1.45(2) . ?
C00X H00X 0.9500 . ?
C00X C011 1.37(2) . ?
C00X C018 1.42(2) . ?
C00Y C01B 1.38(2) . ?
C00Y C01Q 1.40(2) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C015 1.38(2) . ?
C011 C021 1.45(2) . ?
O012 C01C 1.30(2) . ?
O012 C020 1.50(3) . ?
C013 C01M 1.49(2) . ?
C014 H014 0.9500 . ?
C014 C016 1.35(2) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C017 C01E 1.38(3) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C019 C01A 1.366(19) . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01B C01D 1.41(2) . ?
C01C C01R 1.39(3) . ?
C01C C01T 1.40(3) . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01E C01M 1.43(2) . ?
C01F H01F 0.9500 . ?
C01F C01J 1.42(2) . ?
C01G H01G 0.9500 . ?
C01G C01K 1.36(3) . ?
C01H H01H 0.9500 . ?
C01H C01Q 1.35(2) . ?
C01I C01L 1.40(3) . ?
C01I C01Y 1.40(3) . ?
C01J H01J 0.9500 . ?
C01K C01N 1.44(2) . ?
C01K C01S 1.53(3) . ?
C01L C01N 1.50(3) . ?
C01L C01P 1.43(3) . ?
C01M C025 1.35(2) . ?
C01O H01O 0.9500 . ?
C01O C01R 1.40(3) . ?
C01O C01S 1.39(3) . ?
C01P H01P 0.9500 . ?
C01P C024 1.29(3) . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01S C01V 1.36(3) . ?
C01T H01T 0.9500 . ?
C01T C01V 1.42(3) . ?
O01U C01Z 1.432(19) . ?
O01U C022 1.37(3) . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?
C01W C01X 1.37(2) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Y C022 1.38(3) . ?
C01Z H01C 0.9800 . ?
C01Z H01I 0.9800 . ?
C01Z H01K 0.9800 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H021 0.9500 . ?
C021 C023 1.24(3) . ?
C022 C024 1.47(3) . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C025 C3 1.35(3) . ?
C3 H3 0.9500 . ?
Zn I06A 2.51(3) . ?
Zn I03A 2.52(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.528(13) . ?
C2 C7 1.525(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C4 1.526(13) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.527(13) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.531(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.528(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 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
Zn07 N00A C00U C00Z -174.6(12) . . . . ?
Zn07 N00A C01A C019 172.6(13) . . . . ?
Zn07 N00J C018 C00X 179.4(12) 3 . . . ?
Zn07 N00J C023 C021 -179(3) 3 . . . ?
Zn08 N00F C014 C016 -173.1(16) 6_566 . . . ?
Zn08 N00F C01W C01X 172.0(18) 6_566 . . . ?
Zn08 N00O C015 C010 -170.0(11) . . . . ?
Zn08 N00O C01J C01F 169.2(13) . . . . ?
Zn09 N00P C017 C01E 172(2) . . . . ?
Zn09 N00P C3 C025 -165(2) . . . . ?
Zn09 N00T C01D C01B 175.6(17) . . . . ?
Zn09 N00T C01H C01Q -178.5(13) . . . . ?
N00A C00U C00Z C00R 0(2) . . . . ?
O C01G C01K C01N 0(3) . . . . ?
O C01G C01K C01S 178.3(16) . . . . ?
O C01I C01L C01N -4(4) . . . . ?
O C01I C01L C01P 174(2) . . . . ?
O C01I C01Y C022 -177(2) . . . . ?
N00C C00V C011 C00X 158.7(16) . . . . ?
N00C C00V C011 C021 -30(3) . . . . ?
N00C C013 C01M C01E -168.9(18) . . . . ?
N00C C013 C01M C025 9(3) . . . . ?
N00D C00M C00N C010 173.6(12) . . . . ?
N00D C00M C00N C01F -10.9(18) . . . . ?
N00D C013 C01M C01E 8(3) . . . . ?
N00D C013 C01M C025 -174.3(19) . . . . ?
N00E C00M C00N C010 -4.2(17) . . . . ?
N00E C00M C00N C01F 171.3(13) . . . . ?
N00E C00V C011 C00X -23(2) . . . . ?
N00E C00V C011 C021 149(2) . . . . ?
N00F C014 C016 C00L 1(3) . . . . ?
N00F C01W C01X C00L 1(4) . . . . ?
N00G C00S C00Y C01B 2(2) . . . . ?
N00G C00S C00Y C01Q -169.0(15) . . . . ?
N00H C00S C00Y C01B -178.5(17) . . . . ?
N00H C00S C00Y C01Q 10(2) . . . . ?
C00M N00D C013 N00C -1(2) . . . . ?
C00M N00D C013 C01M -177.9(13) . . . . ?
C00M N00E C00V N00C 4(2) . . . . ?
C00M N00E C00V C011 -174.3(13) . . . . ?
C00M C00N C010 C015 179.3(12) . . . . ?
C00M C00N C01F C01J -179.8(14) . . . . ?
C00N C010 C015 N00O -5(2) . . . . ?
C00N C01F C01J N00O 7(3) . . . . ?
N00P C017 C01E C01M -1(4) . . . . ?
C00Q N00G C00S N00H -6(2) . . . . ?
C00Q N00G C00S C00Y 173.1(14) . . . . ?
C00Q N00I C00W N00H -5(2) . . . . ?
C00Q N00I C00W C00R 177.0(14) . . . . ?
C00Q C00L C016 C014 179.9(19) . . . . ?
C00Q C00L C01X C01W 179.2(19) . . . . ?
C00R C019 C01A N00A 4(3) . . . . ?
C00S N00G C00Q N00I 4(2) . . . . ?
C00S N00G C00Q C00L -173.4(15) . . . . ?
C00S N00H C00W N00I 3(2) . . . . ?
C00S N00H C00W C00R -179.2(13) . . . . ?
C00S C00Y C01B C01D 179.9(19) . . . . ?
C00S C00Y C01Q C01H 176.9(16) . . . . ?
N00T C01H C01Q C00Y -1(3) . . . . ?
C00U N00A C01A C019 -4(2) . . . . ?
C00V N00C C013 N00D 1(2) . . . . ?
C00V N00C C013 C01M 178.2(15) . . . . ?
C00V N00E C00M N00D -4(2) . . . . ?
C00V N00E C00M C00N 173.4(12) . . . . ?
C00V C011 C021 C023 179(3) . . . . ?
C00W N00H C00S N00G 3(2) . . . . ?
C00W N00H C00S C00Y -176.1(14) . . . . ?
C00W N00I C00Q N00G 1(2) . . . . ?
C00W N00I C00Q C00L 178.4(15) . . . . ?
C00W C00R C00Z C00U -178.9(14) . . . . ?
C00W C00R C019 C01A 177.0(16) . . . . ?
C00X C011 C021 C023 -9(4) . . . . ?
C00Y C01B C01D N00T 7(3) . . . . ?
C00Z C00R C00W N00H 4(2) . . . . ?
C00Z C00R C00W N00I -177.9(14) . . . . ?
C00Z C00R C019 C01A -2(2) . . . . ?
C010 C00N C01F C01J -4(2) . . . . ?
C011 C00X C018 N00J -1(2) . . . . ?
C011 C021 C023 N00J 2(6) . . . . ?
O012 C01C C01R C01O -176(2) . . . . ?
O012 C01C C01T C01V 173(2) . . . . ?
C013 N00C C00V N00E -3(2) . . . . ?
C013 N00C C00V C011 175.5(14) . . . . ?
C013 N00D C00M N00E 3(2) . . . . ?
C013 N00D C00M C00N -174.9(12) . . . . ?
C013 C01M C025 C3 -174(2) . . . . ?
C014 N00F C01W C01X -3(3) . . . . ?
C015 N00O C01J C01F -8(3) . . . . ?
C016 C00L C00Q N00G -177.4(19) . . . . ?
C016 C00L C00Q N00I 5(3) . . . . ?
C016 C00L C01X C01W 2(3) . . . . ?
C017 N00P C3 C025 15(4) . . . . ?
C017 C01E C01M C013 -180(2) . . . . ?
C017 C01E C01M C025 3(3) . . . . ?
C018 N00J C023 C021 6(5) . . . . ?
C018 C00X C011 C00V -179.1(15) . . . . ?
C018 C00X C011 C021 9(3) . . . . ?
C019 C00R C00W N00H -175.1(15) . . . . ?
C019 C00R C00W N00I 3(2) . . . . ?
C019 C00R C00Z C00U 0(2) . . . . ?
C01A N00A C00U C00Z 2(2) . . . . ?
C01B C00Y C01Q C01H 6(3) . . . . ?
C01C C01T C01V C01S 7(3) . . . . ?
C01D N00T C01H C01Q -1(3) . . . . ?
C01E C01M C025 C3 4(4) . . . . ?
C01F C00N C010 C015 4(2) . . . . ?
C01G O C01I C01L 4(3) . . . . ?
C01G O C01I C01Y 178(2) . . . . ?
C01G C01K C01N O1 178.8(19) . . . . ?
C01G C01K C01N C01L 0(3) . . . . ?
C01G C01K C01S C01O -134(2) . . . . ?
C01G C01K C01S C01V 45(3) . . . . ?
C01H N00T C01D C01B -2(3) . . . . ?
C01I O C01G C01K -1(3) . . . . ?
C01I C01L C01N O1 -177(2) . . . . ?
C01I C01L C01N C01K 2(3) . . . . ?
C01I C01L C01P C024 -1(4) . . . . ?
C01I C01Y C022 O01U -176(2) . . . . ?
C01I C01Y C022 C024 6(4) . . . . ?
C01J N00O C015 C010 8(2) . . . . ?
C01K C01S C01V C01T 177.4(17) . . . . ?
C01L C01I C01Y C022 -3(4) . . . . ?
C01L C01P C024 C022 4(4) . . . . ?
C01M C025 C3 N00P -13(4) . . . . ?
C01N C01K C01S C01O 45(3) . . . . ?
C01N C01K C01S C01V -136.1(19) . . . . ?
C01N C01L C01P C024 177(2) . . . . ?
C01O C01S C01V C01T -4(3) . . . . ?
C01P C01L C01N O1 5(3) . . . . ?
C01P C01L C01N C01K -176(2) . . . . ?
C01Q C00Y C01B C01D -9(3) . . . . ?
C01R C01C C01T C01V -7(3) . . . . ?
C01R C01O C01S C01K 179(2) . . . . ?
C01R C01O C01S C01V 0(3) . . . . ?
C01S C01K C01N O1 0(3) . . . . ?
C01S C01K C01N C01L -178.7(18) . . . . ?
C01S C01O C01R C01C 0(3) . . . . ?
C01T C01C C01R C01O 4(3) . . . . ?
O01U C022 C024 C01P 175(3) . . . . ?
C01W N00F C014 C016 2(3) . . . . ?
C01X C00L C00Q N00G 5(3) . . . . ?
C01X C00L C00Q N00I -172.0(18) . . . . ?
C01X C00L C016 C014 -3(3) . . . . ?
C01Y C01I C01L C01N -178(2) . . . . ?
C01Y C01I C01L C01P 0(4) . . . . ?
C01Y C022 C024 C01P -6(4) . . . . ?
C01Z O01U C022 C01Y 8(4) . . . . ?
C01Z O01U C022 C024 -173.0(19) . . . . ?
C020 O012 C01C C01R -178(2) . . . . ?
C020 O012 C01C C01T 3(3) . . . . ?
C023 N00J C018 C00X -6(3) . . . . ?
C3 N00P C017 C01E -8(4) . . . . ?
Zn N00P C017 C01E -174(2) . . . . ?
Zn N00P C3 C025 178(2) . . . . ?
Zn N00T C01D C01B 178.3(18) . . . . ?
Zn N00T C01H C01Q 178.8(16) . . . . ?
C2 C1 C4 C5 48(6) . . . . ?
C1 C2 C7 C6 49(6) . . . . ?
C1 C4 C5 C6 -48(6) . . . . ?
C4 C5 C6 C7 48(6) . . . . ?
C5 C6 C7 C2 -48(6) . . . . ?
C7 C2 C1 C4 -48(6) . . . . ?
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 0.000 -0.737 0.250 791.2 138.3 '3 C6H12'
2 0.000 -0.538 0.750 791.2 136.2 '3 C6H12'
3 0.164 0.415 0.483 12.4 0.0 ?
4 0.164 0.585 0.983 12.4 0.0 ?
5 0.500 -0.440 0.250 791.2 138.3 '3 C6H12'
6 0.500 0.045 0.750 791.2 136.2 '3 C6H12'
7 0.336 0.085 0.517 12.4 0.0 ?
8 0.336 0.915 0.017 12.4 0.0 ?
9 0.664 0.085 0.983 12.4 0.0 ?
10 0.664 0.915 0.483 12.4 0.0 ?
11 0.836 0.415 0.017 12.4 0.0 ?
12 0.836 0.585 0.517 12.4 0.0 ?
