#------------------------------------------------------------------------------
#$Date: 2024-06-13 04:30:55 +0200 (Thu 13 de Jun de 2024) $
#$Revision: 292346 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/18/1571836.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_1571836
loop_
_publ_author_name
'Carroll, Robert C.'
'Coles, Simon J.'
_publ_section_title
;
 Statistical optimization of guest uptake in crystalline sponges: grading
 structural outcomes.
;
_journal_coeditor_code           LT5068
_journal_issue                   4
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252524004871
_journal_volume                  11
_journal_year                    2024
_chemical_formula_moiety         'C36 H24 I6 N12 Zn3'
_chemical_formula_sum            'C36 H24 I6 N12 Zn3'
_chemical_formula_weight         1582.18
_chemical_name_systematic
catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-30
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.346(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.5442(16)
_cell_length_b                   15.0184(3)
_cell_length_c                   30.549(2)
_cell_measurement_reflns_used    7365
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      69.4400
_cell_measurement_theta_min      2.6440
_cell_volume                     15539.0(13)
_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 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix Arc-100'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -158.00 -85.80   0.38    5.00    -- -103.00  -9.00  80.00  190
  2  ω    -61.00 -30.98   0.38    5.00    -- -103.00  61.00 120.00   79
  3  ω   -111.00 -35.00   0.38    5.00    -- -103.00 125.00  90.00  200
  4  ω    -77.00 -50.40   0.38    5.00    -- -103.00 125.00 -90.00   70
  5  ω   -111.00 -79.08   0.38    5.00    -- -103.00 125.00 -90.00   84
  6  ω   -171.00 -98.80   0.38    5.00    -- -103.00 -94.00-150.00  190
  7  ω    -56.00 -32.06   0.38    5.00    -- -103.00  61.00-120.00   63
  8  ω   -145.00-118.78   0.38    5.00    -- -103.00 -30.00 150.00   69
  9  ω    -64.00 -39.30   0.38    5.00    -- -103.00  61.00  90.00   65
 10  ω   -146.00 -94.70   0.38    5.00    -- -103.00 -30.00   0.00  135
 11  ω     86.00 151.74   0.38    5.00    --  101.75   9.00-104.00  173
 12  ω     43.00 104.56   0.38    5.00    --  101.75 -77.00-180.00  162
 13  ω     31.00  71.66   0.38    5.00    --  101.75 -61.00-150.00  107
 14  ω     30.00  95.74   0.38    5.00    --  101.75 -94.00-180.00  173
 15  ω     38.00  66.12   0.38    5.00    --  101.75 -61.00 -90.00   74
 16  ω     35.00  70.72   0.38    5.00    --  101.75 -61.00-120.00   94
 17  ω     62.00  98.86   0.38    5.00    --  101.75 -94.00  30.00   97
 18  ω   -119.00 -28.94   0.38    1.50    --  -46.26  -9.00  80.00  237
 19  ω    -10.00  16.22   0.38    1.50    --  -46.26   9.00-104.00   69
 20  ω    -25.00   0.08   0.38    1.50    --   46.26  -9.00  80.00   66
 21  ω     28.00 117.30   0.38    1.50    --   46.26   9.00-104.00  235
 22  ω    -16.00  10.22   0.38    1.50    --  -46.26  19.00  30.00   69
 23  ω    -23.00  16.14   0.38    1.50    --  -46.26  19.00  60.00  103
 24  ω     28.00  89.94   0.38    1.50    --   46.26-125.00 -60.00  163
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, UG2 κ goniometer'
_diffrn_measurement_device_type
; Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal
 mirrors and a UG2 goniometer and HyPix Arc-100 detector
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0353468000
_diffrn_orient_matrix_UB_12      0.0117361000
_diffrn_orient_matrix_UB_13      0.0390944000
_diffrn_orient_matrix_UB_21      0.0284462000
_diffrn_orient_matrix_UB_22      -0.0025836000
_diffrn_orient_matrix_UB_23      -0.0329969000
_diffrn_orient_matrix_UB_31      -0.0033705000
_diffrn_orient_matrix_UB_32      0.1018398000
_diffrn_orient_matrix_UB_33      -0.0053649000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Arc)Sec VHF Varimax focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            51976
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_min         2.609
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    19.996
_exptl_absorpt_correction_T_max  0.397
_exptl_absorpt_correction_T_min  0.157
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       block
_exptl_crystal_F_000             5856
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.138
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         14144
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0920
_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)+(0.1706P)²+47.6676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2865
_refine_ls_wR_factor_ref         0.3057
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9183
_reflns_number_total             14144
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lt5068.cif
_cod_data_source_block           4_10_96c
_cod_database_code               1571836
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         '(Zn3 I6 N12 H24 C36) (C15 H16 O3)2 (C6 H12)2'
_chemical_oxdiff_usercomment     9300-90
_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   0.335
_shelx_estimated_absorpt_t_min   0.142
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 I404-Zn42 \\sim I304-Zn32
 with sigma of 0.02
 I403-Zn42 \\sim I303-Zn32
 with sigma of 0.02
 I404-I403 \\sim I304-I303
 with sigma of 0.04
 I405-Zn43 \\sim I305-Zn33
 with sigma of 0.02
 I406-Zn43 \\sim I306-Zn33
 with sigma of 0.02
 Zn43-N306 \\sim Zn33-N306
 with sigma of 0.02
 Zn43-N00W \\sim Zn33-N00W
 with sigma of 0.02
 I405-I406 \\sim I305-I306
 with sigma of 0.04
 I405-N306 \\sim I305-N306
 with sigma of 0.04
 I405-N00W \\sim I305-N00W
 with sigma of 0.04
 I406-N306 \\sim I306-N306
 with sigma of 0.04
 I406-N00W \\sim I306-N00W
 with sigma of 0.04
 I302-Zn31 \\sim I402-Zn41
 with sigma of 0.02
 I301-Zn31 \\sim I401-Zn41
 with sigma of 0.02
 Zn31-N301 \\sim Zn41-N301
 with sigma of 0.02
 I302-I301 \\sim I402-I401
 with sigma of 0.04
 I302-N301 \\sim I402-N301
 with sigma of 0.04
 I301-N301 \\sim I401-N301
 with sigma of 0.04
3. Others
 Fixed Sof: I302(0.52174) I301(0.52174) I404(0.25489) I403(0.25489)
 I405(0.40494) I406(0.40494) Zn31(0.52174) Zn42(0.25489) Zn43(0.40494)
 I304(0.7451) Zn32(0.7451) I303(0.7451) I305(0.55389) Zn33(0.55389)
 I306(0.55389) I505(0.04117) I506(0.04117) Zn53(0.04117) Zn41(0.28579)
 I402(0.28579) I401(0.28579) I501(0.19247) I502(0.19247) Zn51(0.19247)
 Fixed Uiso: I505(0.08) I506(0.08) Zn53(0.08)
4.a Aromatic/amide H refined with riding coordinates:
 C302(H302), C301(H301), C311(H311), C336(H336), C310(H310), C330(H330),
 C333(H333), C335(H335), C331(H331), C332(H332), C319(H319), C329(H329),
 C323(H323), C322(H322), C320(H320), C328(H328), C305(H305), C317(H317),
 C304(H304), C313(H313), C315(H315), C312(H312), C314(H314), C318(H318)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2023-03-04
_olex2_date_sample_submission    2023-03-04
_olex2_submission_original_sample_id 4_10_96c
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 3.188
_oxdiff_exptl_absorpt_empirical_full_min 0.355
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
I302 I 0.52284(10) -0.1481(2) 0.63160(15) 0.1258(16) Uani 0.5217 1 d D . P A 1
I301 I 0.61536(12) -0.2394(3) 0.55546(13) 0.0929(8) Uani 0.5217 1 d D . P A 1
I404 I 0.3905(3) 0.7424(5) 0.3997(4) 0.191(4) Uani 0.2549 1 d D . P B 1
I403 I 0.3515(2) 0.5843(6) 0.5079(4) 0.226(6) Uani 0.2549 1 d D . P B 1
I405 I 0.73113(12) 0.2655(2) 0.29072(13) 0.1128(10) Uani 0.4049 1 d D . P C 1
I406 I 0.62542(12) 0.34257(15) 0.19354(10) 0.1119(10) Uani 0.4049 1 d D . P C 1
Zn31 Zn 0.5793(2) -0.1218(4) 0.59366(15) 0.080(2) Uani 0.5217 1 d D . P A 1
Zn42 Zn 0.3728(4) 0.5990(7) 0.4344(6) 0.193(9) Uani 0.2549 1 d D . P B 1
Zn43 Zn 0.67049(19) 0.3599(4) 0.2689(2) 0.0868(15) Uani 0.4049 1 d D . P C 1
N303 N 0.5209(3) 0.2715(5) 0.4731(3) 0.091(3) Uani 1 1 d . . . . .
N302 N 0.5735(3) 0.2245(5) 0.4391(3) 0.088(2) Uani 1 1 d . . . . .
N308 N 0.6806(2) 0.8180(5) 0.2507(3) 0.095(3) Uani 1 1 d . . . . .
N301 N 0.5643(3) -0.0179(6) 0.5477(4) 0.095(3) Uani 1 1 d D . . . .
N310 N 0.6208(3) 1.0495(5) 0.1404(3) 0.103(3) Uani 1 1 d . . . . .
N309 N 0.7187(3) 0.9471(5) 0.2743(3) 0.100(3) Uani 1 1 d . . . . .
N307 N 0.7339(3) 0.8114(5) 0.3120(3) 0.098(3) Uani 1 1 d . . . . .
N304 N 0.5382(3) 0.3568(5) 0.4147(3) 0.089(2) Uani 1 1 d . . . . .
N311 N 0.8297(3) 1.0296(5) 0.3983(4) 0.114(4) Uani 1 1 d . . . . .
C309 C 0.4840(3) 0.4003(5) 0.4471(4) 0.086(3) Uani 1 1 d . . . . .
N306 N 0.6878(4) 0.4965(6) 0.2782(5) 0.130(4) Uani 1 1 d D . . . .
C303 C 0.5520(4) 0.1283(7) 0.4943(4) 0.089(3) Uani 1 1 d . . . . .
C308 C 0.5664(3) 0.2976(6) 0.4135(4) 0.085(3) Uani 1 1 d . . . . .
C326 C 0.7405(3) 0.8962(6) 0.3069(4) 0.087(3) Uani 1 1 d . . . . .
C334 C 0.7701(3) 0.9408(6) 0.3391(4) 0.093(3) Uani 1 1 d . . . . .
C324 C 0.7057(3) 0.7743(5) 0.2823(4) 0.098(4) Uani 1 1 d . . . . .
C327 C 0.6652(3) 0.9582(6) 0.2107(4) 0.086(3) Uani 1 1 d . . . . .
C307 C 0.5169(3) 0.3415(6) 0.4447(4) 0.087(3) Uani 1 1 d . . . . .
C325 C 0.6913(3) 0.9057(5) 0.2462(4) 0.097(4) Uani 1 1 d . . . . .
C302 C 0.5283(3) 0.1124(6) 0.5235(4) 0.084(3) Uani 1 1 d . . . . .
H302 H 0.507892 0.153136 0.526263 0.101 Uiso 1 1 calc R U . . .
C301 C 0.5339(3) 0.0367(8) 0.5495(4) 0.093(3) Uani 1 1 d . . . . .
H301 H 0.516150 0.023121 0.568721 0.111 Uiso 1 1 calc R U . . .
N00W N 0.6434(4) 0.3411(6) 0.3211(5) 0.124(4) Uani 1 1 d D . . . .
C321 C 0.6971(3) 0.6772(6) 0.2831(4) 0.101(4) Uani 1 1 d . . . . .
C306 C 0.5487(4) 0.2131(6) 0.4674(5) 0.098(4) Uani 1 1 d . . . . .
C316 C 0.5927(3) 0.3096(7) 0.3801(4) 0.095(3) Uani 1 1 d . . . . .
C311 C 0.4347(3) 0.4640(8) 0.4825(5) 0.099(3) Uani 1 1 d . . . . .
H311 H 0.424682 0.469435 0.509148 0.118 Uiso 1 1 calc R U . . .
C336 C 0.8076(4) 1.0712(7) 0.3637(5) 0.119(5) Uani 1 1 d . . . . .
H336 H 0.813177 1.132067 0.359168 0.143 Uiso 1 1 calc R U . . .
C310 C 0.4654(4) 0.4040(8) 0.4816(5) 0.106(4) Uani 1 1 d . . . . .
H310 H 0.473364 0.364770 0.506132 0.127 Uiso 1 1 calc R U . . .
C330 C 0.6490(4) 1.0880(6) 0.1691(4) 0.104(4) Uani 1 1 d . . . . .
H330 H 0.653370 1.149644 0.165036 0.125 Uiso 1 1 calc R U . . .
C333 C 0.7947(4) 0.8980(6) 0.3741(5) 0.126(6) Uani 1 1 d . . . . .
H333 H 0.792509 0.835392 0.377480 0.151 Uiso 1 1 calc R U . . .
C335 C 0.7780(4) 1.0329(6) 0.3350(5) 0.120(5) Uani 1 1 d . . . . .
H335 H 0.762402 1.067202 0.311895 0.144 Uiso 1 1 calc R U . . .
C331 C 0.6726(3) 1.0465(6) 0.2042(4) 0.104(4) Uani 1 1 d . . . . .
H331 H 0.693200 1.077478 0.223347 0.125 Uiso 1 1 calc R U . . .
C332 C 0.8224(4) 0.9450(8) 0.4043(5) 0.124(5) Uani 1 1 d . . . . .
H332 H 0.836554 0.915325 0.429980 0.149 Uiso 1 1 calc R U . . .
C319 C 0.6637(5) 0.5461(9) 0.2519(8) 0.152(7) Uani 1 1 d . . . . .
H319 H 0.642966 0.519317 0.231081 0.182 Uiso 1 1 calc R U . . .
C329 C 0.6144(5) 0.9657(8) 0.1466(6) 0.169(9) Uani 1 1 d . . . . .
H329 H 0.593063 0.937491 0.127142 0.203 Uiso 1 1 calc R U . . .
C323 C 0.7167(4) 0.5293(8) 0.3092(7) 0.132(5) Uani 1 1 d . . . . .
H323 H 0.732231 0.490850 0.330352 0.158 Uiso 1 1 calc R U . . .
C322 C 0.7239(4) 0.6207(6) 0.3105(6) 0.128(6) Uani 1 1 d . . . . .
H322 H 0.746650 0.644358 0.329598 0.154 Uiso 1 1 calc R U . . .
C320 C 0.6671(4) 0.6371(8) 0.2530(5) 0.118(4) Uani 1 1 d . . . . .
H320 H 0.648732 0.672543 0.233083 0.142 Uiso 1 1 calc R U . . .
C328 C 0.6371(5) 0.9153(8) 0.1800(5) 0.148(7) Uani 1 1 d . . . . .
H328 H 0.633385 0.852768 0.181580 0.178 Uiso 1 1 calc R U . . .
C305 C 0.5870(4) -0.0049(8) 0.5211(6) 0.121(5) Uani 1 1 d . . . . .
H305 H 0.606989 -0.047265 0.519011 0.146 Uiso 1 1 calc R U . . .
C317 C 0.5829(5) 0.3755(12) 0.3494(7) 0.145(6) Uani 1 1 d . . . . .
H317 H 0.560749 0.413575 0.348284 0.173 Uiso 1 1 calc R U . . .
C304 C 0.5830(4) 0.0777(9) 0.4924(6) 0.125(5) Uani 1 1 d . . . . .
H304 H 0.601497 0.092337 0.474267 0.149 Uiso 1 1 calc R U . . .
C313 C 0.4691(7) 0.4511(14) 0.4101(7) 0.179(9) Uani 1 1 d . . . . .
H313 H 0.480184 0.450292 0.383990 0.215 Uiso 1 1 calc R U . . .
C315 C 0.6311(5) 0.2673(10) 0.3878(7) 0.135(6) Uani 1 1 d . . . . .
H315 H 0.641387 0.231446 0.412991 0.161 Uiso 1 1 calc R U . . .
C312 C 0.4346(7) 0.5067(14) 0.4135(7) 0.175(9) Uani 1 1 d . . . . .
H312 H 0.422947 0.540749 0.388152 0.210 Uiso 1 1 calc R U . . .
C314 C 0.6506(6) 0.2854(15) 0.3540(6) 0.152(7) Uani 1 1 d . . . . .
H314 H 0.673690 0.250741 0.354891 0.182 Uiso 1 1 calc R U . . .
I304 I 0.38560(8) 0.73926(13) 0.41475(13) 0.215(2) Uani 0.7451 1 d D . P B 2
Zn32 Zn 0.37086(10) 0.5934(2) 0.44663(13) 0.1331(18) Uani 0.7451 1 d D . P B 2
I303 I 0.34732(8) 0.5757(3) 0.52023(10) 0.215(2) Uani 0.7451 1 d D . P B 2
N305 N 0.4194(4) 0.5124(7) 0.4484(5) 0.120(4) Uani 1 1 d . . . . .
I305 I 0.74880(12) 0.28024(18) 0.3164(2) 0.210(2) Uani 0.5539 1 d D . P C 2
Zn33 Zn 0.6848(2) 0.3553(3) 0.2841(3) 0.184(4) Uani 0.5539 1 d D . P C 2
I306 I 0.6469(2) 0.3147(3) 0.2073(2) 0.274(3) Uani 0.5539 1 d D . P C 2
I505 I 0.7598(6) 0.2988(14) 0.3530(6) 0.080 Uiso 0.0412 1 d . U P C 3
I506 I 0.6466(5) 0.2869(12) 0.2392(6) 0.080 Uiso 0.0412 1 d . U P C 3
Zn53 Zn 0.6844(13) 0.352(3) 0.3112(13) 0.080 Uiso 0.0412 1 d . U P C 3
C318 C 0.6096(5) 0.3814(12) 0.3190(7) 0.139(6) Uani 1 1 d . . . . .
H318 H 0.601684 0.419738 0.294109 0.167 Uiso 1 1 calc R U . . .
Zn41 Zn 0.5823(3) -0.1207(5) 0.5932(4) 0.124(7) Uani 0.2858 1 d D . P A 2
I402 I 0.5269(2) -0.1579(4) 0.6301(2) 0.201(5) Uani 0.2858 1 d D . P A 2
I401 I 0.6250(4) -0.2281(6) 0.5585(4) 0.173(6) Uani 0.2858 1 d D . P A 2
I501 I 0.6180(9) -0.2299(12) 0.5720(8) 0.266(13) Uani 0.1925 1 d . . P A 3
I502 I 0.5201(4) -0.1444(5) 0.63446(12) 0.113(4) Uani 0.1925 1 d . . P A 3
Zn51 Zn 0.5827(7) -0.1190(10) 0.5964(8) 0.226(17) Uani 0.1925 1 d . . P A 3
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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.0418
-1 0 1 0.0609
-2 1 2 0.0638
1 2 -2 0.0579
2 -1 -2 0.0787
-1 -2 2 0.0911
1 0 0 0.0590
-1 0 0 0.0514
-2 1 0 0.0623
1 0 -2 0.0382
-1 0 -1 0.0210
1 0 1 0.0441
0 1 0 0.0669
0 -1 0 0.0976
0 0 1 0.0441
2 -1 0 0.0745
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
I302 Zn31 I301 126.6(3) . . ?
N301 Zn31 I302 108.4(4) . . ?
N301 Zn31 I301 106.7(4) . . ?
N301 Zn31 N310 96.7(4) . 6_566 ?
N310 Zn31 I302 104.8(4) 6_566 . ?
N310 Zn31 I301 109.7(4) 6_566 . ?
I403 Zn42 I404 126.1(6) . . ?
N311 Zn42 I404 115.8(8) 3_445 . ?
N311 Zn42 I403 97.6(6) 3_445 . ?
N311 Zn42 N305 105.0(6) 3_445 . ?
N305 Zn42 I404 112.5(7) . . ?
N305 Zn42 I403 96.5(8) . . ?
I405 Zn43 I406 121.2(3) . . ?
N306 Zn43 I405 108.0(5) . . ?
N306 Zn43 I406 109.0(5) . . ?
N00W Zn43 I405 101.8(4) . . ?
N00W Zn43 I406 114.0(6) . . ?
N00W Zn43 N306 100.9(5) . . ?
C306 N303 C307 114.3(12) . . ?
C308 N302 C306 114.4(10) . . ?
C324 N308 C325 113.1(8) . . ?
C301 N301 Zn31 121.4(9) . . ?
C301 N301 Zn41 123.9(9) . . ?
C301 N301 Zn51 122.4(12) . . ?
C305 N301 Zn31 116.5(8) . . ?
C305 N301 C301 121.8(10) . . ?
C305 N301 Zn41 113.9(8) . . ?
C305 N301 Zn51 115.1(12) . . ?
C330 N310 Zn31 122.8(7) . 6_565 ?
C330 N310 Zn41 122.2(7) . 6_565 ?
C329 N310 Zn31 119.0(7) . 6_565 ?
C329 N310 C330 117.2(9) . . ?
C329 N310 Zn41 120.0(7) . 6_565 ?
C325 N309 C326 116.1(8) . . ?
C326 N307 C324 116.9(8) . . ?
C307 N304 C308 114.8(9) . . ?
Zn42 N311 Zn32 11.1(5) 3 3 ?
C336 N311 Zn42 116.6(8) . 3 ?
C336 N311 Zn32 123.7(7) . 3 ?
C332 N311 Zn42 125.4(8) . 3 ?
C332 N311 C336 117.9(9) . . ?
C332 N311 Zn32 118.1(7) . 3 ?
C310 C309 C307 124.5(10) . . ?
C310 C309 C313 117.6(12) . . ?
C313 C309 C307 117.8(14) . . ?
C319 N306 Zn43 110.3(10) . . ?
C319 N306 C323 122.5(11) . . ?
C319 N306 Zn33 126.7(11) . . ?
C319 N306 Zn53 135.3(15) . . ?
C323 N306 Zn43 126.9(10) . . ?
C323 N306 Zn33 110.5(10) . . ?
C323 N306 Zn53 97.3(14) . . ?
C302 C303 C306 121.4(11) . . ?
C304 C303 C302 121.9(11) . . ?
C304 C303 C306 115.9(14) . . ?
N302 C308 C316 115.2(10) . . ?
N304 C308 N302 125.9(12) . . ?
N304 C308 C316 118.9(9) . . ?
N309 C326 C334 117.2(8) . . ?
N307 C326 N309 123.4(9) . . ?
N307 C326 C334 119.3(8) . . ?
C333 C334 C326 123.9(9) . . ?
C333 C334 C335 114.8(9) . . ?
C335 C334 C326 121.1(9) . . ?
N308 C324 C321 112.9(8) . . ?
N307 C324 N308 125.2(8) . . ?
N307 C324 C321 121.8(9) . . ?
C331 C327 C325 120.9(8) . . ?
C328 C327 C325 119.6(9) . . ?
C328 C327 C331 118.8(9) . . ?
N303 C307 C309 115.0(12) . . ?
N304 C307 N303 126.0(10) . . ?
N304 C307 C309 118.9(10) . . ?
N308 C325 C327 116.2(8) . . ?
N309 C325 N308 124.2(9) . . ?
N309 C325 C327 118.9(8) . . ?
C303 C302 H302 120.2 . . ?
C303 C302 C301 119.6(11) . . ?
C301 C302 H302 120.2 . . ?
N301 C301 C302 120.2(12) . . ?
N301 C301 H301 119.9 . . ?
C302 C301 H301 119.9 . . ?
C314 N00W Zn43 131.0(13) . . ?
C314 N00W Zn33 117.3(13) . . ?
C314 N00W Zn53 100(2) . . ?
C314 N00W C318 111.7(15) . . ?
C318 N00W Zn43 116.5(12) . . ?
C318 N00W Zn33 130.9(12) . . ?
C318 N00W Zn53 144(2) . . ?
C322 C321 C324 119.3(9) . . ?
C320 C321 C324 122.9(10) . . ?
C320 C321 C322 117.0(9) . . ?
N303 C306 N302 124.5(10) . . ?
N303 C306 C303 117.5(13) . . ?
N302 C306 C303 118.0(11) . . ?
C317 C316 C308 116.8(12) . . ?
C317 C316 C315 121.9(14) . . ?
C315 C316 C308 119.7(12) . . ?
C310 C311 H311 118.7 . . ?
N305 C311 H311 118.7 . . ?
N305 C311 C310 122.7(15) . . ?
N311 C336 H336 117.8 . . ?
N311 C336 C335 124.3(10) . . ?
C335 C336 H336 117.8 . . ?
C309 C310 C311 121.7(12) . . ?
C309 C310 H310 119.1 . . ?
C311 C310 H310 119.1 . . ?
N310 C330 H330 117.4 . . ?
N310 C330 C331 125.1(9) . . ?
C331 C330 H330 117.4 . . ?
C334 C333 H333 119.5 . . ?
C332 C333 C334 121.1(9) . . ?
C332 C333 H333 119.5 . . ?
C334 C335 H335 120.2 . . ?
C336 C335 C334 119.7(10) . . ?
C336 C335 H335 120.2 . . ?
C327 C331 H331 121.4 . . ?
C330 C331 C327 117.1(9) . . ?
C330 C331 H331 121.4 . . ?
N311 C332 C333 121.8(10) . . ?
N311 C332 H332 119.1 . . ?
C333 C332 H332 119.1 . . ?
N306 C319 H319 119.1 . . ?
N306 C319 C320 121.7(15) . . ?
C320 C319 H319 119.1 . . ?
N310 C329 H329 118.3 . . ?
N310 C329 C328 123.3(10) . . ?
C328 C329 H329 118.3 . . ?
N306 C323 H323 120.3 . . ?
N306 C323 C322 119.4(13) . . ?
C322 C323 H323 120.3 . . ?
C321 C322 H322 120.5 . . ?
C323 C322 C321 118.9(12) . . ?
C323 C322 H322 120.5 . . ?
C321 C320 H320 120.0 . . ?
C319 C320 C321 119.9(13) . . ?
C319 C320 H320 120.0 . . ?
C327 C328 C329 118.0(10) . . ?
C327 C328 H328 121.0 . . ?
C329 C328 H328 121.0 . . ?
N301 C305 H305 119.7 . . ?
N301 C305 C304 120.5(11) . . ?
C304 C305 H305 119.7 . . ?
C316 C317 H317 123.7 . . ?
C316 C317 C318 112.7(15) . . ?
C318 C317 H317 123.7 . . ?
C303 C304 C305 115.4(14) . . ?
C303 C304 H304 122.3 . . ?
C305 C304 H304 122.3 . . ?
C309 C313 H313 122.2 . . ?
C309 C313 C312 115.6(17) . . ?
C312 C313 H313 122.2 . . ?
C316 C315 H315 124.4 . . ?
C314 C315 C316 111.3(16) . . ?
C314 C315 H315 124.4 . . ?
C313 C312 H312 117.7 . . ?
N305 C312 C313 124.5(15) . . ?
N305 C312 H312 117.7 . . ?
N00W C314 C315 132.0(19) . . ?
N00W C314 H314 114.0 . . ?
C315 C314 H314 114.0 . . ?
N311 Zn32 I304 107.0(3) 3_445 . ?
N311 Zn32 I303 106.6(4) 3_445 . ?
I304 Zn32 I303 124.15(19) . . ?
N305 Zn32 N311 100.8(4) . 3_445 ?
N305 Zn32 I304 107.5(5) . . ?
N305 Zn32 I303 108.3(5) . . ?
C311 N305 Zn42 134.9(14) . . ?
C311 N305 Zn32 123.7(13) . . ?
C312 N305 Zn42 107.6(10) . . ?
C312 N305 C311 117.5(13) . . ?
C312 N305 Zn32 118.8(10) . . ?
N306 Zn33 I305 115.3(5) . . ?
N306 Zn33 I306 100.7(5) . . ?
N00W Zn33 N306 101.8(5) . . ?
N00W Zn33 I305 113.8(6) . . ?
N00W Zn33 I306 101.6(5) . . ?
I305 Zn33 I306 120.9(3) . . ?
N306 Zn53 I505 109.4(17) . . ?
N306 Zn53 I506 92.4(14) . . ?
N00W Zn53 N306 108(2) . . ?
N00W Zn53 I505 135(2) . . ?
N00W Zn53 I506 77.8(19) . . ?
I506 Zn53 I505 124.6(18) . . ?
N00W C318 C317 128.5(17) . . ?
N00W C318 H318 115.8 . . ?
C317 C318 H318 115.8 . . ?
N301 Zn41 I402 108.4(5) . . ?
N301 Zn41 I401 108.1(6) . . ?
N310 Zn41 N301 98.6(5) 6_566 . ?
N310 Zn41 I402 104.4(6) 6_566 . ?
N310 Zn41 I401 105.9(6) 6_566 . ?
I402 Zn41 I401 127.6(5) . . ?
N301 Zn51 I501 113.5(14) . . ?
N301 Zn51 I502 104.4(10) . . ?
N310 Zn51 N301 99.5(8) 6_566 . ?
N310 Zn51 I501 106.3(13) 6_566 . ?
N310 Zn51 I502 105.4(12) 6_566 . ?
I501 Zn51 I502 124.6(11) . . ?
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
I302 Zn31 2.490(7) . ?
I301 Zn31 2.569(7) . ?
I404 Zn42 2.528(12) . ?
I403 Zn42 2.508(15) . ?
I405 Zn43 2.509(7) . ?
I406 Zn43 2.525(6) . ?
Zn31 N301 2.094(10) . ?
Zn31 N310 2.112(10) 6_566 ?
Zn42 N311 1.967(16) 3_445 ?
Zn42 N305 2.049(15) . ?
Zn43 N306 2.141(10) . ?
Zn43 N00W 2.022(14) . ?
N303 C307 1.353(14) . ?
N303 C306 1.338(16) . ?
N302 C308 1.341(13) . ?
N302 C306 1.343(17) . ?
N308 C324 1.337(13) . ?
N308 C325 1.381(12) . ?
N301 C301 1.342(16) . ?
N301 C305 1.252(18) . ?
N301 Zn41 2.089(13) . ?
N301 Zn51 2.132(18) . ?
N310 C330 1.309(13) . ?
N310 C329 1.298(16) . ?
N310 Zn41 2.058(14) 6_565 ?
N309 C326 1.359(12) . ?
N309 C325 1.303(12) . ?
N307 C326 1.308(13) . ?
N307 C324 1.317(13) . ?
N304 C308 1.325(14) . ?
N304 C307 1.305(15) . ?
N311 C336 1.331(15) . ?
N311 C332 1.315(16) . ?
N311 Zn32 2.071(8) 3 ?
C309 C307 1.451(16) . ?
C309 C310 1.338(18) . ?
C309 C313 1.379(18) . ?
N306 C319 1.27(2) . ?
N306 C323 1.33(2) . ?
N306 Zn33 2.133(10) . ?
N306 Zn53 2.41(5) . ?
C303 C302 1.346(17) . ?
C303 C306 1.507(16) . ?
C303 C304 1.324(17) . ?
C308 C316 1.507(18) . ?
C326 C334 1.437(14) . ?
C334 C333 1.387(14) . ?
C334 C335 1.421(14) . ?
C324 C321 1.489(12) . ?
C327 C325 1.493(13) . ?
C327 C331 1.372(14) . ?
C327 C328 1.371(14) . ?
C302 H302 0.9500 . ?
C302 C301 1.378(15) . ?
C301 H301 0.9500 . ?
N00W C314 1.30(2) . ?
N00W Zn33 2.003(14) . ?
N00W Zn53 1.51(4) . ?
N00W C318 1.304(19) . ?
C321 C322 1.407(14) . ?
C321 C320 1.381(17) . ?
C316 C317 1.36(2) . ?
C316 C315 1.446(19) . ?
C311 H311 0.9500 . ?
C311 C310 1.396(17) . ?
C311 N305 1.294(16) . ?
C336 H336 0.9500 . ?
C336 C335 1.340(15) . ?
C310 H310 0.9500 . ?
C330 H330 0.9500 . ?
C330 C331 1.364(14) . ?
C333 H333 0.9500 . ?
C333 C332 1.385(15) . ?
C335 H335 0.9500 . ?
C331 H331 0.9500 . ?
C332 H332 0.9500 . ?
C319 H319 0.9500 . ?
C319 C320 1.372(18) . ?
C329 H329 0.9500 . ?
C329 C328 1.384(16) . ?
C323 H323 0.9500 . ?
C323 C322 1.394(17) . ?
C322 H322 0.9500 . ?
C320 H320 0.9500 . ?
C328 H328 0.9500 . ?
C305 H305 0.9500 . ?
C305 C304 1.509(19) . ?
C317 H317 0.9500 . ?
C317 C318 1.44(2) . ?
C304 H304 0.9500 . ?
C313 H313 0.9500 . ?
C313 C312 1.47(2) . ?
C315 H315 0.9500 . ?
C315 C314 1.36(2) . ?
C312 H312 0.9500 . ?
C312 N305 1.28(2) . ?
C314 H314 0.9500 . ?
I304 Zn32 2.490(5) . ?
Zn32 I303 2.551(6) . ?
Zn32 N305 2.064(12) . ?
I305 Zn33 2.504(8) . ?
Zn33 I306 2.527(10) . ?
I505 Zn53 2.78(5) . ?
I506 Zn53 2.52(5) . ?
C318 H318 0.9500 . ?
Zn41 I402 2.466(11) . ?
Zn41 I401 2.555(12) . ?
I501 Zn51 2.28(3) . ?
I502 Zn51 2.68(3) . ?
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
Zn31 N301 C301 C302 170.0(7) . . . . ?
Zn31 N301 C305 C304 -169.1(12) . . . . ?
Zn31 N310 C330 C331 169.4(12) 6_565 . . . ?
Zn31 N310 C329 C328 -172.1(18) 6_565 . . . ?
Zn42 N311 C336 C335 177.6(14) 3 . . . ?
Zn42 N311 C332 C333 -171.6(13) 3 . . . ?
Zn43 N306 C319 C320 176.4(16) . . . . ?
Zn43 N306 C323 C322 -179.9(12) . . . . ?
Zn43 N00W C314 C315 -174.6(18) . . . . ?
Zn43 N00W C318 C317 175.5(16) . . . . ?
N302 C308 C316 C317 170.9(13) . . . . ?
N302 C308 C316 C315 -23.4(15) . . . . ?
N308 C324 C321 C322 171.7(14) . . . . ?
N308 C324 C321 C320 2(2) . . . . ?
N301 C305 C304 C303 -7(2) . . . . ?
N310 C330 C331 C327 -2(2) . . . . ?
N310 C329 C328 C327 7(3) . . . . ?
N309 C326 C334 C333 -179.8(14) . . . . ?
N309 C326 C334 C335 -4.4(19) . . . . ?
N307 C326 C334 C333 5(2) . . . . ?
N307 C326 C334 C335 -179.6(13) . . . . ?
N307 C324 C321 C322 -12(2) . . . . ?
N307 C324 C321 C320 178.3(14) . . . . ?
N304 C308 C316 C317 -7.5(16) . . . . ?
N304 C308 C316 C315 158.2(12) . . . . ?
N311 C336 C335 C334 -4(3) . . . . ?
C309 C313 C312 N305 2(4) . . . . ?
N306 C319 C320 C321 0(3) . . . . ?
N306 C323 C322 C321 9(3) . . . . ?
C303 C302 C301 N301 4.3(15) . . . . ?
C308 N302 C306 N303 -4.9(14) . . . . ?
C308 N302 C306 C303 174.2(8) . . . . ?
C308 N304 C307 N303 -1.2(14) . . . . ?
C308 N304 C307 C309 -177.0(8) . . . . ?
C308 C316 C317 C318 -179.7(13) . . . . ?
C308 C316 C315 C314 179.8(14) . . . . ?
C326 N309 C325 N308 8(2) . . . . ?
C326 N309 C325 C327 177.6(11) . . . . ?
C326 N307 C324 N308 -8(2) . . . . ?
C326 N307 C324 C321 176.4(12) . . . . ?
C326 C334 C333 C332 -179.4(15) . . . . ?
C326 C334 C335 C336 -175.4(14) . . . . ?
C334 C333 C332 N311 -8(3) . . . . ?
C324 N308 C325 N309 -11.3(19) . . . . ?
C324 N308 C325 C327 178.4(11) . . . . ?
C324 N307 C326 N309 3.3(19) . . . . ?
C324 N307 C326 C334 178.2(12) . . . . ?
C324 C321 C322 C323 -176.5(15) . . . . ?
C324 C321 C320 C319 171.8(16) . . . . ?
C307 N303 C306 N302 5.6(14) . . . . ?
C307 N303 C306 C303 -173.5(8) . . . . ?
C307 N304 C308 N302 2.1(14) . . . . ?
C307 N304 C308 C316 -179.7(9) . . . . ?
C307 C309 C310 C311 178.0(10) . . . . ?
C307 C309 C313 C312 177.5(17) . . . . ?
C325 N308 C324 N307 12(2) . . . . ?
C325 N308 C324 C321 -172.6(12) . . . . ?
C325 N309 C326 N307 -3.2(19) . . . . ?
C325 N309 C326 C334 -178.2(12) . . . . ?
C325 C327 C331 C330 175.5(13) . . . . ?
C325 C327 C328 C329 -177.8(17) . . . . ?
C302 C303 C306 N303 -1.2(14) . . . . ?
C302 C303 C306 N302 179.6(9) . . . . ?
C302 C303 C304 C305 7(2) . . . . ?
C301 N301 C305 C304 5(2) . . . . ?
C306 N303 C307 N304 -2.4(14) . . . . ?
C306 N303 C307 C309 173.6(8) . . . . ?
C306 N302 C308 N304 0.7(14) . . . . ?
C306 N302 C308 C316 -177.5(8) . . . . ?
C306 C303 C302 C301 -175.9(9) . . . . ?
C306 C303 C304 C305 177.2(12) . . . . ?
C316 C317 C318 N00W -10(3) . . . . ?
C316 C315 C314 N00W 11(3) . . . . ?
C336 N311 C332 C333 5(2) . . . . ?
C310 C309 C307 N303 18.8(14) . . . . ?
C310 C309 C307 N304 -165.0(10) . . . . ?
C310 C309 C313 C312 2(3) . . . . ?
C310 C311 N305 Zn42 174.5(11) . . . . ?
C310 C311 N305 C312 -3(2) . . . . ?
C310 C311 N305 Zn32 174.4(9) . . . . ?
C330 N310 C329 C328 -4(3) . . . . ?
C333 C334 C335 C336 0(2) . . . . ?
C335 C334 C333 C332 5(2) . . . . ?
C331 C327 C325 N308 178.3(12) . . . . ?
C331 C327 C325 N309 7(2) . . . . ?
C331 C327 C328 C329 -7(3) . . . . ?
C332 N311 C336 C335 1(3) . . . . ?
C319 N306 C323 C322 -7(3) . . . . ?
C329 N310 C330 C331 1(2) . . . . ?
C323 N306 C319 C320 2(3) . . . . ?
C322 C321 C320 C319 2(3) . . . . ?
C320 C321 C322 C323 -7(2) . . . . ?
C328 C327 C325 N308 -11(2) . . . . ?
C328 C327 C325 N309 177.8(15) . . . . ?
C328 C327 C331 C330 5(2) . . . . ?
C305 N301 C301 C302 -3.9(18) . . . . ?
C317 C316 C315 C314 -15(2) . . . . ?
C304 C303 C302 C301 -6.5(17) . . . . ?
C304 C303 C306 N303 -171.2(12) . . . . ?
C304 C303 C306 N302 9.6(16) . . . . ?
C313 C309 C307 N303 -156.3(15) . . . . ?
C313 C309 C307 N304 20.0(18) . . . . ?
C313 C309 C310 C311 -7(2) . . . . ?
C313 C312 N305 Zn42 180(2) . . . . ?
C313 C312 N305 C311 -2(3) . . . . ?
C313 C312 N305 Zn32 -179.5(19) . . . . ?
C315 C316 C317 C318 15(2) . . . . ?
C314 N00W Zn53 N306 -153.2(17) . . . . ?
C314 N00W Zn53 I505 -9(4) . . . . ?
C314 N00W Zn53 I506 118.2(14) . . . . ?
C314 N00W C318 C317 5(3) . . . . ?
Zn32 N311 C336 C335 -172.6(13) 3 . . . ?
Zn32 N311 C332 C333 178.6(13) 3 . . . ?
N305 C311 C310 C309 7.8(19) . . . . ?
Zn33 N306 C319 C320 175.6(14) . . . . ?
Zn33 N306 C323 C322 178.9(13) . . . . ?
Zn33 N00W C314 C315 172(2) . . . . ?
Zn33 N00W C318 C317 -172.6(14) . . . . ?
Zn53 N306 C319 C320 152(2) . . . . ?
Zn53 N306 C323 C322 -165.7(17) . . . . ?
Zn53 N00W C314 C315 157(3) . . . . ?
Zn53 N00W C318 C317 -145(3) . . . . ?
C318 N00W C314 C315 -6(3) . . . . ?
C318 N00W Zn53 N306 -2(5) . . . . ?
C318 N00W Zn53 I505 142(3) . . . . ?
C318 N00W Zn53 I506 -90(4) . . . . ?
Zn41 N301 C301 C302 168.2(8) . . . . ?
Zn41 N301 C305 C304 -167.7(13) . . . . ?
Zn41 N310 C330 C331 172.3(12) 6_565 . . . ?
Zn41 N310 C329 C328 -174.8(18) 6_565 . . . ?
Zn51 N301 C301 C302 165.9(9) . . . . ?
Zn51 N301 C305 C304 -165.5(13) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0009 0.0001 -0.9996 -0.0037 0.0615 0.0020
-1.0009 -0.0001 0.9996 0.0037 -0.0615 -0.0020
-2.0043 1.0000 1.9988 0.0190 -0.1256 0.0979
0.9966 2.0003 -1.9998 -0.0195 0.0892 0.2111
2.0043 -1.0000 -1.9988 -0.0190 0.1256 -0.0979
-0.9966 -2.0003 1.9998 0.0195 -0.0892 -0.2111
1.0001 0.0003 0.0001 0.0354 0.0284 -0.0033
-1.0001 -0.0003 -0.0001 -0.0354 -0.0284 0.0033
-2.0027 0.9996 -0.0004 -0.0591 -0.0595 0.1086
1.0017 -0.0001 -1.9992 -0.0428 0.0945 0.0073
-0.9993 -0.0005 -0.9997 -0.0744 0.0046 0.0087
0.9993 0.0005 0.9997 0.0744 -0.0046 -0.0087
-0.0025 1.0002 -0.0003 0.0116 -0.0026 0.1019
0.0025 -1.0002 0.0003 -0.0116 0.0026 -0.1019
-0.0008 0.0002 0.9996 0.0391 -0.0330 -0.0053
2.0027 -0.9996 0.0004 0.0591 0.0595 -0.1086
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 -0.069 -0.591 -0.819 3693.2 1158.2 ?
2 -0.213 -0.982 -0.463 3693.2 1158.2 ?
