#------------------------------------------------------------------------------
#$Date: 2022-03-10 05:10:25 +0200 (Thu, 10 Mar 2022) $
#$Revision: 273583 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/65/1566584.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_1566584
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 H24 I6 N12 Zn3, C17 H14 O4, 0.333(C6 H12)'
_chemical_formula_sum            'C55 H42 I6 N12 O4 Zn3'
_chemical_formula_weight         1892.51
_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             2022-02-17
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6440)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.958(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.4862(8)
_cell_length_b                   15.0052(4)
_cell_length_c                   31.1250(7)
_cell_measurement_reflns_used    14653
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.3690
_cell_measurement_theta_min      3.7370
_cell_volume                     15756.8(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.84a (Rigaku OD, 2020)'
_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 2016/6 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00  -6.00   1.00   30.00    --  -44.67 125.00 -60.00   92
  2  ω     -4.00  31.00   1.00   30.00    --  -44.67  19.00 -90.00   35
  3  ω     -4.00  31.00   1.00   30.00    --  -44.67  19.00 120.00   35
  4  ω    -21.00  26.00   1.00   30.00    --  -44.67  38.00  60.00   47
  5  ω     19.00 113.00   1.00   30.00    --   44.67  62.00 -37.19   94
  6  ω     36.00  68.00   1.00   90.00    --  104.50 -45.00  30.00   32
  7  ω    105.00 166.00   1.00   90.00    --  104.50  77.00 120.00   61
  8  ω    125.00 165.00   1.00   90.00    --  104.50  45.00-150.00   40
  9  ω    112.00 170.00   1.00   90.00    --  104.50  77.00  60.00   58
 10  ω     62.00 107.00   1.00   90.00    --  104.50-100.00 -16.73   45
 11  ω     39.00  76.00   1.00   90.00    --  104.50 -94.00  60.00   37
 12  ω     30.00 107.00   1.00   90.00    --  104.50-104.00 -76.41   77
 13  ω     79.00 121.00   1.00   90.00    --  104.50-136.00 134.00   42
 14  ω     77.00 173.00   1.00   90.00    --  104.50  69.00 178.28   96
 15  ω     86.00 112.00   1.00   90.00    --  104.50-125.00 -90.00   26
 16  ω     40.00  66.00   1.00   90.00    --  104.50 -61.00   0.00   26
 17  ω     37.00  85.00   1.00   90.00    --  104.50 -61.00-180.00   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\b'
_diffrn_radiation_wavelength     1.39222
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            35855
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        56.650
_diffrn_reflns_theta_max         75.309
_diffrn_reflns_theta_min         3.750
_exptl_absorpt_coefficient_mu    15.035
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_description       block
_exptl_crystal_F_000             7168
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.485
_refine_diff_density_min         -2.558
_refine_diff_density_rms         0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         35855
_refine_ls_number_restraints     323
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.1783
_refine_ls_R_factor_gt           0.1233
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2179P)²+29.5800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3944
_refine_ls_wR_factor_ref         0.4217
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16702
_reflns_number_total             35855
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lt5046.cif
_cod_data_source_block           beta_me-daid_zni2
_cod_database_code               1566584
_shelx_shelxl_version_number     2016/6
_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   0.419
_shelx_estimated_absorpt_t_min   0.162
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.7075(16)
 0.2925(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C2-C3 = C2-C7 = C3-C4 = C4-C5 = C5-C6 = C6-C7
 1.54 with sigma of 0.02
 C2-C4 = C2-C6 = C3-C5 = C4-C6 = C5-C7
 2.54 with sigma of 0.04
 C2-C3 \\sim C3-C4 \\sim C4-C5 \\sim C5-C6 \\sim C6-C7 \\sim C7-C2
 with sigma of 0.02
 C2-C6 \\sim C4-C6 \\sim C3-C7 \\sim C3-C5 \\sim C5-C7 \\sim C2-C4
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
C15 \\sim C016 \\sim C029 \\sim C01X: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.001 within 2A
Zn08 \\sim Zn1: within 2A with sigma of 0.0001 and sigma for terminal atoms of
0.0001 within 2A
C020 \\sim C01K \\sim C019 \\sim C01E \\sim C01O \\sim C02A: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.02 within 2A
I06A \\sim I06: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.001 within 2A
I0 \\sim I003: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.001 within 2A
Zn09 \\sim Zn: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.001 within 2A
C2 \\sim C3 \\sim C7 \\sim C4 \\sim C6 \\sim C5: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.001 within 2A
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
I05 \\sim I05A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.001 within 2A
I004 \\sim I1: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.001 within 2A
C01T \\sim C01Y \\sim C01P \\sim C01R \\sim C01A \\sim C00Z: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C15 \\sim C029 \\sim C00X \\sim C01X \\sim C016: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Uanis(C02B) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O00O) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq, Uanis(C029) \\sim Ueq, Uanis(C021) \\sim Ueq, Uanis(C023)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O00W) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 I1, Zn1, I05A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 I004, Zn08, I05
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 I06A, Zn, I0
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 I06, Zn09, I003
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(I06A)=Sof(Zn)=Sof(I0)=1-FVAR(1)
 Sof(I003)=Sof(I06)=Sof(Zn09)=FVAR(1)
 Sof(I1)=Sof(Zn1)=Sof(I05A)=1-FVAR(2)
 Sof(I004)=Sof(I05)=Sof(Zn08)=FVAR(2)
 Fixed Sof: C2(0.33333) H2A(0.33333) H2B(0.33333) C3(0.33333) H3A(0.33333)
 H3B(0.33333) C4(0.33333) H4A(0.33333) H4B(0.33333) C5(0.33333) H5A(0.33333)
 H5B(0.33333) C6(0.33333) H6A(0.33333) H6B(0.33333) C7(0.33333) H7A(0.33333)
 H7B(0.33333)
 Fixed X: Zn1(0.568721)
 Fixed Y: Zn1(0.888301)
 Fixed Z: Zn1(0.617041)
7.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
7.b Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C016(H016), C017(H017), C01D(H01D), C01E(H01E),
 C01F(H01F), C01G(H01G), C01H(H01H), C01L(H01L), C01M(H01M), C01P(H01P),
 C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V),
 C01X(H01X), C020(H020), C021(H021), C022(H022), C023(H023), C029(H029),
 C02A(H02D), C15(H15)
7.c Idealised Me refined as rotating group:
 C028(H02A,H02B,H02C), C02B(H02E,H02F,H02G)
;
_platon_squeeze_special_details
;
A solvent mask was calculated and 760 electrons were 
found in a volume of 3114Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[C6H12], 1[C6H12] per Asymmetric Unit 
which account for 768 electrons 
per unit cell. C6H12 was the solvent for crystallisation.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_original_sample_id beta_me-daid_zni2
_olex2_submission_special_instructions 'No special instructions were received'
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 0.35246(4) 1.59942(10) 0.50664(4) 0.0610(3) Uani 1 1 d . . . . .
I002 I 0.40114(5) 1.73259(10) 0.39979(5) 0.0719(4) Uani 1 1 d . . . . .
I003 I 0.62812(6) 1.33851(11) 0.20189(6) 0.0716(5) Uani 0.874(3) 1 d . U P A 1
I004 I 0.61470(5) 0.75844(10) 0.56298(6) 0.0831(5) Uani 0.957(3) 1 d . U P B 1
I05 I 0.52022(7) 0.85607(15) 0.62958(5) 0.0834(6) Uani 0.957(3) 1 d . U P B 1
I06 I 0.73877(7) 1.27105(13) 0.29769(8) 0.0834(7) Uani 0.874(3) 1 d . U P A 1
Zn07 Zn 0.37802(6) 1.59981(17) 0.43657(7) 0.0463(5) Uani 1 1 d . . . . .
Zn08 Zn 0.57937(9) 0.87643(18) 0.59506(8) 0.0575(6) Uani 0.957(3) 1 d . U P B 1
Zn09 Zn 0.67732(11) 1.36122(19) 0.27477(11) 0.0522(7) Uani 0.874(3) 1 d . U P A
1
N00A N 0.7371(4) 1.1857(9) 0.8114(4) 0.044(3) Uani 1 1 d . . . . .
N00B N 0.8354(4) 0.9642(10) 0.8914(4) 0.044(3) Uani 1 1 d . . . . .
N00C N 0.6815(5) 1.1749(10) 0.7513(5) 0.052(3) Uani 1 1 d . . . . .
N00D N 0.5789(4) 1.2188(10) 0.4414(4) 0.046(3) Uani 1 1 d . . . . .
O1 O 0.7305(4) 0.6519(10) 0.5366(4) 0.057(3) Uani 1 1 d . . . . .
N00F N 0.7190(4) 1.0478(9) 0.7739(4) 0.044(3) Uani 1 1 d . . . . .
N00G N 0.5429(5) 1.3494(11) 0.4135(5) 0.058(4) Uani 1 1 d . . . . .
N00H N 0.5256(5) 1.2676(11) 0.4736(4) 0.055(4) Uani 1 1 d . . . . .
O O 0.8175(4) 0.7824(10) 0.6253(6) 0.070(4) Uani 1 1 d . . . . .
N00J N 0.5681(5) 0.9787(11) 0.5487(4) 0.053(3) Uani 1 1 d . . . . .
C00K C 0.5592(4) 1.1268(11) 0.4956(5) 0.042(3) Uani 1 1 d . . . . .
N00L N 0.4231(4) 1.5104(12) 0.4425(5) 0.055(4) Uani 1 1 d . . . . .
C00M C 0.5554(5) 1.2099(11) 0.4679(4) 0.042(3) Uani 1 1 d . . . . .
N00N N 0.6187(5) 0.9476(10) 0.6421(4) 0.054(4) Uani 1 1 d . . . . .
O00O O 0.8001(7) 0.3753(14) 0.5721(7) 0.100(6) Uani 1 1 d . U . . .
C00P C 0.5313(5) 1.1129(14) 0.5205(6) 0.057(5) Uani 1 1 d . . . . .
H00P H 0.510149 1.153469 0.520458 0.069 Uiso 1 1 calc R U . . .
C00Q C 0.7740(5) 1.0559(10) 0.8358(4) 0.041(3) Uani 1 1 d . . . . .
N00R N 0.6475(5) 1.3435(11) 0.3259(5) 0.059(4) Uani 1 1 d . . . . .
N00S N 0.6894(6) 1.5017(9) 0.7795(6) 0.063(4) Uani 1 1 d . . . . .
C00T C 0.4885(5) 1.3929(14) 0.4439(5) 0.055(4) Uani 1 1 d . . . . .
C00U C 0.6646(5) 1.0412(11) 0.7123(6) 0.051(4) Uani 1 1 d . . . . .
C00V C 0.6891(5) 1.0903(12) 0.7488(6) 0.052(4) Uani 1 1 d . . . . .
O00W O 0.7366(6) 1.1595(11) 0.5797(8) 0.103(6) Uani 1 1 d . U . . .
C00X C 0.5981(5) 1.3097(14) 0.3846(5) 0.052(4) Uani 1 1 d . U . . .
C00Y C 0.7819(6) 0.9619(12) 0.8289(6) 0.054(4) Uani 1 1 d . . . . .
H00Y H 0.766043 0.929317 0.805572 0.065 Uiso 1 1 calc R U . . .
C00Z C 0.7139(6) 0.9206(15) 0.5778(6) 0.060(5) Uani 1 1 d . U . . .
H00Z H 0.692258 0.880662 0.576058 0.072 Uiso 1 1 calc R U . . .
C010 C 0.7988(5) 1.0986(12) 0.8701(5) 0.050(4) Uani 1 1 d . . . . .
H010 H 0.795611 1.160224 0.875389 0.059 Uiso 1 1 calc R U . . .
C011 C 0.6475(7) 0.9052(13) 0.6709(6) 0.061(5) Uani 1 1 d . . . . .
H011 H 0.651443 0.843210 0.667387 0.073 Uiso 1 1 calc R U . . .
C012 C 0.4701(6) 1.4050(14) 0.4791(6) 0.060(5) Uani 1 1 d . . . . .
H012 H 0.479743 1.373143 0.505524 0.072 Uiso 1 1 calc R U . . .
C013 C 0.4378(5) 1.4626(12) 0.4770(6) 0.052(4) Uani 1 1 d . . . . .
H013 H 0.426063 1.466976 0.501967 0.063 Uiso 1 1 calc R U . . .
C014 C 0.8128(5) 0.9222(11) 0.8570(6) 0.049(4) Uani 1 1 d . . . . .
H014 H 0.818624 0.861709 0.851923 0.059 Uiso 1 1 calc R U . . .
C015 C 0.5710(5) 1.2916(12) 0.4146(5) 0.045(3) Uani 1 1 d . . . . .
C016 C 0.6564(6) 1.2779(14) 0.3535(7) 0.061(3) Uani 1 1 d . U . . .
H016 H 0.679392 1.242963 0.353408 0.074 Uiso 1 1 calc R U . . .
C017 C 0.5360(5) 1.0320(13) 0.5471(6) 0.056(5) Uani 1 1 d . . . . .
H017 H 0.516574 1.016489 0.563452 0.067 Uiso 1 1 calc R U . . .
C018 C 0.6993(6) 1.3199(11) 0.7817(6) 0.053(4) Uani 1 1 d . . . . .
C019 C 0.7639(6) 0.6064(14) 0.5591(7) 0.062(4) Uani 1 1 d . U . . .
C01A C 0.7510(6) 0.8884(15) 0.5758(7) 0.060(4) Uani 1 1 d . U . . .
C01B C 0.7431(6) 1.0994(10) 0.8059(6) 0.052(4) Uani 1 1 d . . . . .
C01C C 0.7068(5) 1.2207(11) 0.7811(6) 0.050(4) Uani 1 1 d . . . . .
C01D C 0.5900(6) 1.0716(16) 0.4974(6) 0.064(5) Uani 1 1 d . . . . .
H01D H 0.609580 1.084078 0.480797 0.076 Uiso 1 1 calc R U . . .
C01E C 0.7631(7) 0.5138(15) 0.5500(6) 0.067(5) Uani 1 1 d . U . . .
H01E H 0.742044 0.485756 0.530024 0.080 Uiso 1 1 calc R U . . .
C01F C 0.8282(5) 1.0504(12) 0.8965(6) 0.053(4) Uani 1 1 d . . . . .
H01F H 0.844773 1.080794 0.920129 0.063 Uiso 1 1 calc R U . . .
C01G C 0.6714(6) 0.9497(11) 0.7053(5) 0.054(4) Uani 1 1 d . . . . .
H01G H 0.692275 0.919083 0.724222 0.065 Uiso 1 1 calc R U . . .
C01H C 0.7291(6) 1.3773(12) 0.8086(7) 0.055(4) Uani 1 1 d . . . . .
H01H H 0.752362 1.354154 0.826936 0.066 Uiso 1 1 calc R U . . .
C01I C 0.7561(6) 0.7876(13) 0.5711(8) 0.062(5) Uani 1 1 d . . . . .
C01J C 0.5204(6) 1.3350(12) 0.4442(6) 0.057(4) Uani 1 1 d . . . . .
C01K C 0.7925(6) 0.6491(14) 0.5907(8) 0.065(5) Uani 1 1 d . U . . .
C01L C 0.6148(7) 1.0324(16) 0.6474(8) 0.081(7) Uani 1 1 d . . . . .
H01L H 0.595238 1.062577 0.626508 0.097 Uiso 1 1 calc R U . . .
C01M C 0.7285(7) 0.7378(16) 0.5420(6) 0.066(5) Uani 1 1 d . . . . .
H01M H 0.706592 0.768461 0.524707 0.079 Uiso 1 1 calc R U . . .
C01O C 0.7963(9) 0.4669(17) 0.5733(10) 0.096(7) Uani 1 1 d . U . . .
C01P C 0.7763(7) 1.0384(13) 0.5777(8) 0.069(5) Uani 1 1 d . U . . .
H01P H 0.797963 1.077137 0.577235 0.082 Uiso 1 1 calc R U . . .
C01Q C 0.6686(7) 1.3597(14) 0.7553(8) 0.068(5) Uani 1 1 d . . . . .
H01Q H 0.650186 1.323869 0.735704 0.082 Uiso 1 1 calc R U . . .
C01R C 0.7808(8) 0.9470(15) 0.5759(9) 0.076(6) Uani 1 1 d . U . . .
H01R H 0.806221 0.924129 0.574698 0.091 Uiso 1 1 calc R U . . .
C01S C 0.5933(6) 0.9956(12) 0.5238(6) 0.058(4) Uani 1 1 d . . . . .
H01S H 0.614501 0.955139 0.523700 0.070 Uiso 1 1 calc R U . . .
C01T C 0.7080(9) 1.0146(18) 0.5825(8) 0.086(7) Uani 1 1 d . U . . .
H01T H 0.683489 1.037560 0.586875 0.103 Uiso 1 1 calc R U . . .
C01U C 0.7209(6) 1.4683(12) 0.8054(6) 0.058(4) Uani 1 1 d . . . . .
H01U H 0.738986 1.508011 0.822969 0.070 Uiso 1 1 calc R U . . .
C01V C 0.6628(8) 1.4477(14) 0.7554(8) 0.076(6) Uani 1 1 d . . . . .
H01V H 0.639333 1.472155 0.737966 0.091 Uiso 1 1 calc R U . . .
C01X C 0.6315(6) 1.2581(14) 0.3844(7) 0.061(3) Uani 1 1 d . U . . .
H01X H 0.637972 1.210017 0.404492 0.074 Uiso 1 1 calc R U . . .
C01Y C 0.7402(8) 1.0715(15) 0.5802(10) 0.081(6) Uani 1 1 d . U . . .
C020 C 0.8214(9) 0.592(2) 0.6162(10) 0.094(7) Uani 1 1 d . U . . .
H020 H 0.841310 0.617478 0.638459 0.112 Uiso 1 1 calc R U . . .
C021 C 0.4712(8) 1.4357(19) 0.4031(8) 0.082(6) Uani 1 1 d . U . . .
H021 H 0.481111 1.426889 0.377058 0.098 Uiso 1 1 calc R U . . .
C022 C 0.6366(7) 1.0820(13) 0.6805(7) 0.068(6) Uani 1 1 d . . . . .
H022 H 0.632439 1.144420 0.681564 0.081 Uiso 1 1 calc R U . . .
C023 C 0.4377(8) 1.493(2) 0.4044(9) 0.088(7) Uani 1 1 d . U . . .
H023 H 0.424806 1.521006 0.377897 0.106 Uiso 1 1 calc R U . . .
C025 C 0.7914(7) 0.7434(17) 0.5977(9) 0.072(6) Uani 1 1 d . . . . .
C028 C 0.7709(9) 0.3302(18) 0.5330(11) 0.098(9) Uani 1 1 d . . . . .
H02A H 0.772431 0.360718 0.505523 0.148 Uiso 1 1 calc R U . . .
H02B H 0.743758 0.334295 0.537868 0.148 Uiso 1 1 calc R U . . .
H02C H 0.778100 0.267422 0.530968 0.148 Uiso 1 1 calc R U . . .
C029 C 0.5892(10) 1.371(2) 0.3524(10) 0.097(5) Uani 1 1 d . U . . .
H029 H 0.564004 1.399260 0.346818 0.116 Uiso 1 1 calc R U . . .
C02A C 0.8221(8) 0.5045(17) 0.6107(9) 0.091(7) Uani 1 1 d . U . . .
H02D H 0.839233 0.467702 0.631050 0.110 Uiso 1 1 calc R U . . .
C02B C 0.6935(11) 1.194(2) 0.5807(13) 0.122(13) Uani 1 1 d . U . . .
H02E H 0.674434 1.165074 0.556952 0.182 Uiso 1 1 calc R U . . .
H02F H 0.692366 1.258331 0.576706 0.182 Uiso 1 1 calc R U . . .
H02G H 0.687046 1.178338 0.608999 0.182 Uiso 1 1 calc R U . . .
C15 C 0.6168(9) 1.393(2) 0.3275(10) 0.097(5) Uani 1 1 d . U . . .
H15 H 0.613192 1.446838 0.310951 0.116 Uiso 1 1 calc R U . . .
I06A I 0.7595(5) 1.2892(9) 0.3264(6) 0.0845(10) Uani 0.126(3) 1 d . U P A 2
Zn Zn 0.6954(8) 1.3559(15) 0.2927(8) 0.0519(10) Uani 0.126(3) 1 d . U P A 2
I0 I 0.6504(5) 1.3141(8) 0.2192(4) 0.0722(9) Uani 0.126(3) 1 d . U P A 2
C2 C 0.4094(15) 1.379(4) 0.593(2) 0.101(6) Uani 0.3333 1 d D U P . .
H2A H 0.400118 1.439433 0.584069 0.122 Uiso 0.3333 1 calc R U P . .
H2B H 0.402592 1.367029 0.622312 0.122 Uiso 0.3333 1 calc R U P . .
C3 C 0.4543(15) 1.374(4) 0.598(2) 0.101(6) Uani 0.3333 1 d D U P . .
H3A H 0.461341 1.400057 0.571728 0.122 Uiso 0.3333 1 calc R U P . .
H3B H 0.466713 1.412164 0.623628 0.122 Uiso 0.3333 1 calc R U P . .
C4 C 0.4716(13) 1.281(4) 0.605(2) 0.101(6) Uani 0.3333 1 d D U P . .
H4A H 0.498449 1.282501 0.598804 0.122 Uiso 0.3333 1 calc R U P . .
H4B H 0.474613 1.266200 0.636878 0.122 Uiso 0.3333 1 calc R U P . .
C5 C 0.4483(16) 1.207(4) 0.579(2) 0.101(6) Uani 0.3333 1 d D U P . .
H5A H 0.455694 1.150210 0.594040 0.122 Uiso 0.3333 1 calc R U P . .
H5B H 0.456427 1.204095 0.549998 0.122 Uiso 0.3333 1 calc R U P . .
C6 C 0.4035(15) 1.217(4) 0.570(2) 0.101(6) Uani 0.3333 1 d D U P . .
H6A H 0.394210 1.194986 0.596292 0.121 Uiso 0.3333 1 calc R U P . .
H6B H 0.391779 1.177930 0.545151 0.121 Uiso 0.3333 1 calc R U P . .
C7 C 0.3882(14) 1.311(4) 0.5601(19) 0.101(6) Uani 0.3333 1 d D U P . .
H7A H 0.359429 1.312784 0.559947 0.121 Uiso 0.3333 1 calc R U P . .
H7B H 0.391717 1.328370 0.530443 0.121 Uiso 0.3333 1 calc R U P . .
I1 I 0.6059(12) 0.813(2) 0.5794(14) 0.0826(9) Uani 0.043(3) 1 d . U P B 2
Zn1 Zn 0.568721 0.888301 0.617041 0.0576(6) Uani 0.043(3) 1 d . U P B 2
I05A I 0.5012(16) 0.889(4) 0.6254(13) 0.0827(10) Uani 0.043(3) 1 d . U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0073 '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 -0.0495 5.7821 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0259 0.0145 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0415 0.0260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.2060 0.5647 '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
15 6 -15 0.0329
-18 0 -12 0.1025
18 -1 12 0.0893
-6 -10 9 0.0291
9 10 -7 0.0418
-20 -1 -10 0.1006
4 10 -9 0.0576
-19 -6 -4 0.0923
17 -2 12 0.0903
4 11 -4 0.0397
-4 -11 4 0.0343
-1 -10 6 0.0337
19 1 10 0.0893
-1 11 2 0.0370
-3 -10 -4 0.0506
6 -10 1 0.0371
-11 8 13 0.0466
11 -8 -13 0.0290
13 -8 -11 0.0231
19 -1 -18 0.0178
-11 -8 13 0.0255
-2 2 -21 0.0872
23 3 0 0.0703
-11 -1 -17 0.0953
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 126.79(11) . . ?
N00B Zn07 I001 105.3(4) 8_475 . ?
N00B Zn07 I002 108.0(4) 8_475 . ?
N00L Zn07 I001 108.5(4) . . ?
N00L Zn07 I002 104.8(5) . . ?
N00L Zn07 N00B 100.4(6) . 8_475 ?
I004 Zn08 I05 126.64(13) . . ?
N00J Zn08 I004 106.5(5) . . ?
N00J Zn08 I05 109.5(5) . . ?
N00N Zn08 I004 110.4(5) . . ?
N00N Zn08 I05 103.3(5) . . ?
N00N Zn08 N00J 96.3(6) . . ?
I06 Zn09 I003 123.38(14) . . ?
N00R Zn09 I003 108.6(5) . . ?
N00R Zn09 I06 103.7(5) . . ?
N00R Zn09 N00S 101.3(7) . 6_585 ?
N00S Zn09 I003 106.2(5) 6_585 . ?
N00S Zn09 I06 111.5(6) 6_585 . ?
C01B N00A C01C 113.9(14) . . ?
C014 N00B Zn07 122.8(11) . 8_576 ?
C01F N00B Zn07 119.9(11) . 8_576 ?
C01F N00B C014 117.2(14) . . ?
C00V N00C C01C 115.9(15) . . ?
C00M N00D C015 114.0(14) . . ?
C01M O1 C019 118.7(17) . . ?
C00V N00F C01B 115.6(15) . . ?
C015 N00G C01J 114.0(15) . . ?
C01J N00H C00M 112.3(16) . . ?
C017 N00J Zn08 119.3(12) . . ?
C017 N00J Zn1 102.1(11) . . ?
C01S N00J Zn08 120.1(12) . . ?
C01S N00J C017 120.4(15) . . ?
C01S N00J Zn1 135.7(12) . . ?
C00P C00K C00M 117.7(15) . . ?
C01D C00K C00M 120.6(17) . . ?
C01D C00K C00P 121.7(18) . . ?
C013 N00L Zn07 126.7(13) . . ?
C013 N00L C023 116.6(19) . . ?
C023 N00L Zn07 116.4(15) . . ?
N00D C00M N00H 127.2(15) . . ?
N00D C00M C00K 117.8(14) . . ?
N00H C00M C00K 114.9(14) . . ?
C011 N00N Zn08 120.6(13) . . ?
C011 N00N Zn1 121.1(13) . . ?
C01L N00N Zn08 121.9(13) . . ?
C01L N00N C011 117.3(16) . . ?
C01L N00N Zn1 113.3(14) . . ?
C01O O00O C028 114(2) . . ?
C00K C00P H00P 122.0 . . ?
C00K C00P C017 116.1(19) . . ?
C017 C00P H00P 122.0 . . ?
C010 C00Q C00Y 117.2(15) . . ?
C010 C00Q C01B 123.7(15) . . ?
C01B C00Q C00Y 119.0(13) . . ?
C016 N00R Zn09 120.9(13) . . ?
C016 N00R C15 119.4(19) . . ?
C016 N00R Zn 106.5(14) . . ?
C15 N00R Zn09 119.3(17) . . ?
C15 N00R Zn 133.3(19) . . ?
Zn09 N00S Zn 20.1(7) 6_586 6_586 ?
C01U N00S Zn09 123.1(13) . 6_586 ?
C01U N00S C01V 119.9(16) . . ?
C01U N00S Zn 103.0(15) . 6_586 ?
C01V N00S Zn09 117.0(15) . 6_586 ?
C01V N00S Zn 137.0(17) . 6_586 ?
C012 C00T C01J 124.4(16) . . ?
C012 C00T C021 117.8(19) . . ?
C01J C00T C021 117.5(19) . . ?
C01G C00U C00V 121.4(14) . . ?
C022 C00U C00V 122.7(16) . . ?
C022 C00U C01G 115.7(16) . . ?
N00C C00V N00F 125.2(16) . . ?
N00C C00V C00U 116.5(15) . . ?
N00F C00V C00U 118.0(15) . . ?
C01Y O00W C02B 114(2) . . ?
C01X C00X C015 122.3(17) . . ?
C029 C00X C015 121(2) . . ?
C029 C00X C01X 116(2) . . ?
C00Q C00Y H00Y 120.9 . . ?
C014 C00Y C00Q 118.1(16) . . ?
C014 C00Y H00Y 120.9 . . ?
C01A C00Z H00Z 120.0 . . ?
C01A C00Z C01T 120(2) . . ?
C01T C00Z H00Z 120.0 . . ?
C00Q C010 H010 120.6 . . ?
C01F C010 C00Q 118.8(17) . . ?
C01F C010 H010 120.6 . . ?
N00N C011 H011 119.2 . . ?
N00N C011 C01G 121.7(17) . . ?
C01G C011 H011 119.2 . . ?
C00T C012 H012 118.9 . . ?
C00T C012 C013 122.3(16) . . ?
C013 C012 H012 118.9 . . ?
N00L C013 C012 123.2(17) . . ?
N00L C013 H013 118.4 . . ?
C012 C013 H013 118.4 . . ?
N00B C014 C00Y 123.5(16) . . ?
N00B C014 H014 118.2 . . ?
C00Y C014 H014 118.2 . . ?
N00D C015 C00X 117.5(15) . . ?
N00G C015 N00D 127.1(14) . . ?
N00G C015 C00X 115.4(15) . . ?
N00R C016 H016 119.9 . . ?
N00R C016 C01X 120.1(18) . . ?
C01X C016 H016 119.9 . . ?
N00J C017 C00P 120.2(18) . . ?
N00J C017 H017 119.9 . . ?
C00P C017 H017 119.9 . . ?
C01H C018 C01C 118.9(15) . . ?
C01Q C018 C01C 123.3(17) . . ?
C01Q C018 C01H 117.4(18) . . ?
O1 C019 C01E 114(2) . . ?
O1 C019 C01K 121.2(19) . . ?
C01K C019 C01E 125(2) . . ?
C00Z C01A C01I 118(2) . . ?
C01R C01A C00Z 119(2) . . ?
C01R C01A C01I 122.6(18) . . ?
N00A C01B N00F 123.3(16) . . ?
N00A C01B C00Q 118.6(15) . . ?
N00F C01B C00Q 118.0(14) . . ?
N00A C01C C018 118.8(15) . . ?
N00C C01C N00A 125.8(16) . . ?
N00C C01C C018 115.4(14) . . ?
C00K C01D H01D 120.1 . . ?
C00K C01D C01S 120(2) . . ?
C01S C01D H01D 120.1 . . ?
C019 C01E H01E 123.0 . . ?
C01O C01E C019 114(2) . . ?
C01O C01E H01E 123.0 . . ?
N00B C01F C010 125.1(16) . . ?
N00B C01F H01F 117.4 . . ?
C010 C01F H01F 117.4 . . ?
C00U C01G H01G 120.1 . . ?
C011 C01G C00U 119.9(15) . . ?
C011 C01G H01G 120.1 . . ?
C018 C01H H01H 122.3 . . ?
C01U C01H C018 115.4(17) . . ?
C01U C01H H01H 122.3 . . ?
C01M C01I C01A 121.1(18) . . ?
C01M C01I C025 119.8(19) . . ?
C025 C01I C01A 119(2) . . ?
N00G C01J C00T 117.3(16) . . ?
N00H C01J N00G 125.2(18) . . ?
N00H C01J C00T 117.5(19) . . ?
C019 C01K C020 115(2) . . ?
C019 C01K C025 122(2) . . ?
C020 C01K C025 123(2) . . ?
N00N C01L H01L 117.3 . . ?
N00N C01L C022 125.4(18) . . ?
C022 C01L H01L 117.3 . . ?
O1 C01M C01I 124.7(18) . . ?
O1 C01M H01M 117.7 . . ?
C01I C01M H01M 117.7 . . ?
O00O C01O C01E 124(2) . . ?
O00O C01O C02A 112(2) . . ?
C01E C01O C02A 122(2) . . ?
C01R C01P H01P 120.7 . . ?
C01Y C01P H01P 120.7 . . ?
C01Y C01P C01R 119(2) . . ?
C018 C01Q H01Q 118.7 . . ?
C01V C01Q C018 123(2) . . ?
C01V C01Q H01Q 118.7 . . ?
C01A C01R C01P 124(2) . . ?
C01A C01R H01R 118.2 . . ?
C01P C01R H01R 118.2 . . ?
N00J C01S C01D 121.6(19) . . ?
N00J C01S H01S 119.2 . . ?
C01D C01S H01S 119.2 . . ?
C00Z C01T H01T 121.3 . . ?
C01Y C01T C00Z 117(2) . . ?
C01Y C01T H01T 121.3 . . ?
N00S C01U C01H 123.3(18) . . ?
N00S C01U H01U 118.4 . . ?
C01H C01U H01U 118.4 . . ?
N00S C01V C01Q 121(2) . . ?
N00S C01V H01V 119.4 . . ?
C01Q C01V H01V 119.4 . . ?
C00X C01X C016 119.7(19) . . ?
C00X C01X H01X 120.1 . . ?
C016 C01X H01X 120.1 . . ?
O00W C01Y C01P 117(2) . . ?
O00W C01Y C01T 122(2) . . ?
C01P C01Y C01T 121(2) . . ?
C01K C020 H020 118.2 . . ?
C02A C020 C01K 124(3) . . ?
C02A C020 H020 118.2 . . ?
C00T C021 H021 122.4 . . ?
C00T C021 C023 115(2) . . ?
C023 C021 H021 122.4 . . ?
C00U C022 H022 120.1 . . ?
C01L C022 C00U 119.7(18) . . ?
C01L C022 H022 120.1 . . ?
N00L C023 C021 124(2) . . ?
N00L C023 H023 117.9 . . ?
C021 C023 H023 117.9 . . ?
O C025 C01I 124(2) . . ?
O C025 C01K 122(2) . . ?
C01K C025 C01I 114(2) . . ?
O00O C028 H02A 109.5 . . ?
O00O C028 H02B 109.5 . . ?
O00O C028 H02C 109.5 . . ?
H02A C028 H02B 109.5 . . ?
H02A C028 H02C 109.5 . . ?
H02B C028 H02C 109.5 . . ?
C00X C029 H029 119.9 . . ?
C00X C029 C15 120(3) . . ?
C15 C029 H029 119.9 . . ?
C01O C02A H02D 120.8 . . ?
C020 C02A C01O 118(2) . . ?
C020 C02A H02D 120.8 . . ?
O00W C02B H02E 109.5 . . ?
O00W C02B H02F 109.5 . . ?
O00W C02B H02G 109.5 . . ?
H02E C02B H02F 109.5 . . ?
H02E C02B H02G 109.5 . . ?
H02F C02B H02G 109.5 . . ?
N00R C15 C029 123(3) . . ?
N00R C15 H15 118.6 . . ?
C029 C15 H15 118.6 . . ?
N00R Zn N00S 97.2(11) . 6_585 ?
N00R Zn I06A 118.6(12) . . ?
N00R Zn I0 91.4(11) . . ?
N00S Zn I06A 121.5(13) 6_585 . ?
N00S Zn I0 93.1(11) 6_585 . ?
I06A Zn I0 127.3(11) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C3 C2 C7 112(3) . . ?
C7 C2 H2A 109.2 . . ?
C7 C2 H2B 109.2 . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 C2 114(2) . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C3 C4 H4A 108.1 . . ?
C3 C4 H4B 108.1 . . ?
H4A C4 H4B 107.3 . . ?
C5 C4 C3 117(2) . . ?
C5 C4 H4A 108.1 . . ?
C5 C4 H4B 108.1 . . ?
C4 C5 H5A 108.4 . . ?
C4 C5 H5B 108.4 . . ?
C4 C5 C6 116(2) . . ?
H5A C5 H5B 107.4 . . ?
C6 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.5 . . ?
C5 C6 C7 115(2) . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.5 . . ?
C2 C7 H7A 109.1 . . ?
C2 C7 H7B 109.1 . . ?
C6 C7 C2 112(2) . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
N00N Zn1 N00J 86.8(5) . . ?
N00N Zn1 I1 83.4(11) . . ?
N00N Zn1 I05A 138.6(12) . . ?
I1 Zn1 N00J 74.6(11) . . ?
I1 Zn1 I05A 137.9(15) . . ?
I05A Zn1 N00J 104.4(12) . . ?
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 2.516(3) . ?
I002 Zn07 2.509(3) . ?
I003 Zn09 2.558(4) . ?
I004 Zn08 2.474(4) . ?
I05 Zn08 2.513(4) . ?
I06 Zn09 2.491(4) . ?
Zn07 N00B 2.048(12) 8_475 ?
Zn07 N00L 2.034(16) . ?
Zn08 N00J 2.088(14) . ?
Zn08 N00N 2.073(14) . ?
Zn09 N00R 2.084(15) . ?
Zn09 N00S 2.097(14) 6_585 ?
N00A C01B 1.33(2) . ?
N00A C01C 1.36(2) . ?
N00B C014 1.34(2) . ?
N00B C01F 1.33(2) . ?
N00C C00V 1.30(2) . ?
N00C C01C 1.33(2) . ?
N00D C00M 1.28(2) . ?
N00D C015 1.37(2) . ?
O1 C019 1.39(2) . ?
O1 C01M 1.30(3) . ?
N00F C00V 1.32(2) . ?
N00F C01B 1.39(2) . ?
N00G C015 1.30(2) . ?
N00G C01J 1.37(3) . ?
N00H C00M 1.38(2) . ?
N00H C01J 1.35(2) . ?
O C025 1.25(3) . ?
N00J C017 1.36(3) . ?
N00J C01S 1.30(3) . ?
N00J Zn1 2.521(14) . ?
C00K C00M 1.51(2) . ?
C00K C00P 1.37(2) . ?
C00K C01D 1.34(3) . ?
N00L C013 1.30(2) . ?
N00L C023 1.40(3) . ?
N00N C011 1.35(2) . ?
N00N C01L 1.29(3) . ?
N00N Zn1 1.952(15) . ?
O00O C01O 1.38(3) . ?
O00O C028 1.56(3) . ?
C00P H00P 0.9500 . ?
C00P C017 1.46(3) . ?
C00Q C00Y 1.46(2) . ?
C00Q C010 1.380(19) . ?
C00Q C01B 1.42(2) . ?
N00R C016 1.30(3) . ?
N00R C15 1.30(3) . ?
N00R Zn 2.13(3) . ?
N00S C01U 1.31(3) . ?
N00S C01V 1.33(3) . ?
N00S Zn 2.18(3) 6_586 ?
C00T C012 1.39(3) . ?
C00T C01J 1.40(3) . ?
C00T C021 1.44(3) . ?
C00U C00V 1.46(2) . ?
C00U C01G 1.42(2) . ?
C00U C022 1.38(2) . ?
O00W C01Y 1.33(3) . ?
O00W C02B 1.57(3) . ?
C00X C015 1.48(2) . ?
C00X C01X 1.39(3) . ?
C00X C029 1.35(3) . ?
C00Y H00Y 0.9500 . ?
C00Y C014 1.37(2) . ?
C00Z H00Z 0.9500 . ?
C00Z C01A 1.38(3) . ?
C00Z C01T 1.44(3) . ?
C010 H010 0.9500 . ?
C010 C01F 1.37(2) . ?
C011 H011 0.9500 . ?
C011 C01G 1.38(3) . ?
C012 H012 0.9500 . ?
C012 C013 1.40(3) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C016 H016 0.9500 . ?
C016 C01X 1.45(2) . ?
C017 H017 0.9500 . ?
C018 C01C 1.51(2) . ?
C018 C01H 1.46(3) . ?
C018 C01Q 1.34(3) . ?
C019 C01E 1.42(3) . ?
C019 C01K 1.40(3) . ?
C01A C01I 1.53(3) . ?
C01A C01R 1.35(3) . ?
C01D H01D 0.9500 . ?
C01D C01S 1.40(3) . ?
C01E H01E 0.9500 . ?
C01E C01O 1.41(3) . ?
C01F H01F 0.9500 . ?
C01G H01G 0.9500 . ?
C01H H01H 0.9500 . ?
C01H C01U 1.39(3) . ?
C01I C01M 1.39(3) . ?
C01I C025 1.48(3) . ?
C01K C020 1.43(3) . ?
C01K C025 1.43(3) . ?
C01L H01L 0.9500 . ?
C01L C022 1.36(3) . ?
C01M H01M 0.9500 . ?
C01O C02A 1.43(3) . ?
C01P H01P 0.9500 . ?
C01P C01R 1.38(3) . ?
C01P C01Y 1.36(3) . ?
C01Q H01Q 0.9500 . ?
C01Q C01V 1.34(3) . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01T H01T 0.9500 . ?
C01T C01Y 1.41(4) . ?
C01U H01U 0.9500 . ?
C01V H01V 0.9500 . ?
C01X H01X 0.9500 . ?
C020 H020 0.9500 . ?
C020 C02A 1.32(4) . ?
C021 H021 0.9500 . ?
C021 C023 1.45(4) . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C028 H02A 0.9800 . ?
C028 H02B 0.9800 . ?
C028 H02C 0.9800 . ?
C029 H029 0.9500 . ?
C029 C15 1.39(4) . ?
C02A H02D 0.9500 . ?
C02B H02E 0.9800 . ?
C02B H02F 0.9800 . ?
C02B H02G 0.9800 . ?
C15 H15 0.9500 . ?
I06A Zn 2.45(3) . ?
Zn I0 2.56(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.524(17) . ?
C2 C7 1.525(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.517(16) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.514(16) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.518(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.523(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
I1 Zn1 2.22(5) . ?
Zn1 I05A 2.40(5) . ?
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 N00B C014 C00Y 173.8(14) 8_576 . . . ?
Zn07 N00B C01F C010 -175.5(15) 8_576 . . . ?
Zn07 N00L C013 C012 -177.3(14) . . . . ?
Zn07 N00L C023 C021 176(2) . . . . ?
Zn08 N00J C017 C00P 169.3(13) . . . . ?
Zn08 N00J C01S C01D -169.9(15) . . . . ?
Zn08 N00N C011 C01G -173.1(16) . . . . ?
Zn08 N00N C01L C022 172(2) . . . . ?
Zn09 N00R C016 C01X -170.2(16) . . . . ?
Zn09 N00R C15 C029 162(3) . . . . ?
Zn09 N00S C01U C01H -179.9(15) 6_586 . . . ?
Zn09 N00S C01V C01Q 178(2) 6_586 . . . ?
O1 C019 C01E C01O -179(2) . . . . ?
O1 C019 C01K C020 170(2) . . . . ?
O1 C019 C01K C025 -8(3) . . . . ?
C00K C00P C017 N00J 5(2) . . . . ?
C00K C01D C01S N00J -3(3) . . . . ?
C00M N00D C015 N00G -1(3) . . . . ?
C00M N00D C015 C00X 176.6(15) . . . . ?
C00M N00H C01J N00G -4(2) . . . . ?
C00M N00H C01J C00T 174.0(16) . . . . ?
C00M C00K C00P C017 -179.7(14) . . . . ?
C00M C00K C01D C01S 179.0(16) . . . . ?
N00N C011 C01G C00U 3(3) . . . . ?
N00N C01L C022 C00U -2(5) . . . . ?
O00O C01O C02A C020 -180(3) . . . . ?
C00P C00K C00M N00D -173.1(15) . . . . ?
C00P C00K C00M N00H 5(2) . . . . ?
C00P C00K C01D C01S 3(3) . . . . ?
C00Q C00Y C014 N00B 2(3) . . . . ?
C00Q C010 C01F N00B 1(3) . . . . ?
N00R C016 C01X C00X 0(3) . . . . ?
C00T C012 C013 N00L -2(3) . . . . ?
C00T C021 C023 N00L 2(4) . . . . ?
C00V N00C C01C N00A -7(3) . . . . ?
C00V N00C C01C C018 176.1(17) . . . . ?
C00V N00F C01B N00A 0(3) . . . . ?
C00V N00F C01B C00Q 175.8(17) . . . . ?
C00V C00U C01G C011 179.4(19) . . . . ?
C00V C00U C022 C01L 180(2) . . . . ?
C00X C029 C15 N00R 17(5) . . . . ?
C00Y C00Q C010 C01F -2(3) . . . . ?
C00Y C00Q C01B N00A -177.4(16) . . . . ?
C00Y C00Q C01B N00F 7(3) . . . . ?
C00Z C01A C01I C01M 44(3) . . . . ?
C00Z C01A C01I C025 -137(2) . . . . ?
C00Z C01A C01R C01P 0(4) . . . . ?
C00Z C01T C01Y O00W 173(2) . . . . ?
C00Z C01T C01Y C01P -6(4) . . . . ?
C010 C00Q C00Y C014 1(3) . . . . ?
C010 C00Q C01B N00A -1(3) . . . . ?
C010 C00Q C01B N00F -177.2(17) . . . . ?
C011 N00N C01L C022 -2(4) . . . . ?
C012 C00T C01J N00G -160.4(19) . . . . ?
C012 C00T C01J N00H 22(3) . . . . ?
C012 C00T C021 C023 5(3) . . . . ?
C013 N00L C023 C021 -9(4) . . . . ?
C014 N00B C01F C010 2(3) . . . . ?
C015 N00D C00M N00H -4(2) . . . . ?
C015 N00D C00M C00K 174.1(13) . . . . ?
C015 N00G C01J N00H 0(3) . . . . ?
C015 N00G C01J C00T -177.7(17) . . . . ?
C015 C00X C01X C016 178.4(18) . . . . ?
C015 C00X C029 C15 174(3) . . . . ?
C016 N00R C15 C029 -11(5) . . . . ?
C017 N00J C01S C01D 5(3) . . . . ?
C018 C01H C01U N00S -2(3) . . . . ?
C018 C01Q C01V N00S 6(4) . . . . ?
C019 O1 C01M C01I -5(3) . . . . ?
C019 C01E C01O O00O 175(3) . . . . ?
C019 C01E C01O C02A 16(4) . . . . ?
C019 C01K C020 C02A 1(4) . . . . ?
C019 C01K C025 O -178(2) . . . . ?
C019 C01K C025 C01I 4(3) . . . . ?
C01A C00Z C01T C01Y 6(3) . . . . ?
C01A C01I C01M O1 -178.9(18) . . . . ?
C01A C01I C025 O 2(3) . . . . ?
C01A C01I C025 C01K 179.3(19) . . . . ?
C01B N00A C01C N00C 8(3) . . . . ?
C01B N00A C01C C018 -175.0(17) . . . . ?
C01B N00F C00V N00C 2(3) . . . . ?
C01B N00F C00V C00U 175.3(17) . . . . ?
C01B C00Q C00Y C014 177.4(17) . . . . ?
C01B C00Q C010 C01F -178.6(18) . . . . ?
C01C N00A C01B N00F -4(3) . . . . ?
C01C N00A C01B C00Q 180.0(16) . . . . ?
C01C N00C C00V N00F 2(3) . . . . ?
C01C N00C C00V C00U -172.2(17) . . . . ?
C01C C018 C01H C01U 176.6(18) . . . . ?
C01C C018 C01Q C01V -178(2) . . . . ?
C01D C00K C00M N00D 10(2) . . . . ?
C01D C00K C00M N00H -171.2(16) . . . . ?
C01D C00K C00P C017 -3(2) . . . . ?
C01E C019 C01K C020 -3(3) . . . . ?
C01E C019 C01K C025 180(2) . . . . ?
C01E C01O C02A C020 -19(5) . . . . ?
C01F N00B C014 C00Y -4(3) . . . . ?
C01G C00U C00V N00C 177.3(19) . . . . ?
C01G C00U C00V N00F 3(3) . . . . ?
C01G C00U C022 C01L 6(4) . . . . ?
C01H C018 C01C N00A 12(3) . . . . ?
C01H C018 C01C N00C -170.5(18) . . . . ?
C01H C018 C01Q C01V -5(4) . . . . ?
C01I C01A C01R C01P 176(2) . . . . ?
C01J N00G C015 N00D 2(3) . . . . ?
C01J N00G C015 C00X -174.7(15) . . . . ?
C01J N00H C00M N00D 6(2) . . . . ?
C01J N00H C00M C00K -172.2(13) . . . . ?
C01J C00T C012 C013 -178.9(19) . . . . ?
C01J C00T C021 C023 179(2) . . . . ?
C01K C019 C01E C01O -5(3) . . . . ?
C01K C020 C02A C01O 10(5) . . . . ?
C01L N00N C011 C01G 2(3) . . . . ?
C01M O1 C019 C01E -178.8(18) . . . . ?
C01M O1 C019 C01K 8(3) . . . . ?
C01M C01I C025 O -179(2) . . . . ?
C01M C01I C025 C01K -2(3) . . . . ?
C01Q C018 C01C N00A -175(2) . . . . ?
C01Q C018 C01C N00C 2(3) . . . . ?
C01Q C018 C01H C01U 3(3) . . . . ?
C01R C01A C01I C01M -133(2) . . . . ?
C01R C01A C01I C025 46(3) . . . . ?
C01R C01P C01Y O00W -177(3) . . . . ?
C01R C01P C01Y C01T 2(4) . . . . ?
C01S N00J C017 C00P -5(3) . . . . ?
C01T C00Z C01A C01I 179.6(19) . . . . ?
C01T C00Z C01A C01R -4(3) . . . . ?
C01U N00S C01V C01Q -4(4) . . . . ?
C01V N00S C01U C01H 2(3) . . . . ?
C01X C00X C015 N00D -3(3) . . . . ?
C01X C00X C015 N00G 174.7(19) . . . . ?
C01X C00X C029 C15 -14(4) . . . . ?
C01Y C01P C01R C01A 1(4) . . . . ?
C020 C01K C025 O 4(4) . . . . ?
C020 C01K C025 C01I -173(2) . . . . ?
C021 C00T C012 C013 -5(3) . . . . ?
C021 C00T C01J N00G 26(3) . . . . ?
C021 C00T C01J N00H -152(2) . . . . ?
C022 C00U C00V N00C 4(3) . . . . ?
C022 C00U C00V N00F -170(2) . . . . ?
C022 C00U C01G C011 -7(3) . . . . ?
C023 N00L C013 C012 8(3) . . . . ?
C025 C01I C01M O1 2(3) . . . . ?
C025 C01K C020 C02A 178(3) . . . . ?
C028 O00O C01O C01E 17(4) . . . . ?
C028 O00O C01O C02A 177(3) . . . . ?
C029 C00X C015 N00D 169(2) . . . . ?
C029 C00X C015 N00G -13(3) . . . . ?
C029 C00X C01X C016 6(3) . . . . ?
C02B O00W C01Y C01P 178(3) . . . . ?
C02B O00W C01Y C01T -1(4) . . . . ?
C15 N00R C016 C01X 3(4) . . . . ?
Zn N00R C016 C01X 173.8(18) . . . . ?
Zn N00R C15 C029 -179(2) . . . . ?
Zn N00S C01U C01H 178.7(18) 6_586 . . . ?
Zn N00S C01V C01Q -179(2) 6_586 . . . ?
C2 C3 C4 C5 40(7) . . . . ?
C3 C2 C7 C6 54(6) . . . . ?
C3 C4 C5 C6 -35(7) . . . . ?
C4 C5 C6 C7 40(7) . . . . ?
C5 C6 C7 C2 -50(6) . . . . ?
C7 C2 C3 C4 -49(6) . . . . ?
Zn1 N00J C017 C00P 161.6(14) . . . . ?
Zn1 N00J C01S C01D -156.8(15) . . . . ?
Zn1 N00N C011 C01G -144.6(17) . . . . ?
Zn1 N00N C01L C022 146(2) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.054 0.250 779 190 '4 C6H12'
2 1.000 0.445 0.250 779 190 '4 C6H12'
3 0.500 0.049 0.750 778 190 '4 C6H12'
4 1.000 0.549 0.750 778 190 '4 C6H12'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7075(16)
2 0.2925(16)
