#------------------------------------------------------------------------------
#$Date: 2024-06-13 05:30:55 +0300 (Thu, 13 Jun 2024) $
#$Revision: 292346 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571834.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_1571834
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             2024-02-07
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.01.24 svn.r2f8d729c for OlexSys, GUI svn.r6923)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.054(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.4940(13)
_cell_length_b                   15.0307(3)
_cell_length_c                   30.3347(13)
_cell_measurement_reflns_used    11766
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      64.8900
_cell_measurement_theta_min      3.4170
_cell_volume                     15435.8(10)
_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 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     84.00 145.00   0.50    4.41    --   83.39  83.00 -15.00  122
  2  ω     22.00 104.00   0.50    4.41    --   83.39 -83.00-135.00  164
  3  ω    105.00 150.00   0.50    4.41    --   83.39  57.00-150.00   90
  4  ω     14.00  39.00   0.50    4.41    --   83.39 -37.00  60.00   50
  5  ω     17.00  44.00   0.50    4.41    --   83.39 -57.00 120.00   54
  6  ω    120.00 145.00   0.50    4.41    --   83.39  77.00 -90.00   50
  7  ω     45.00  98.00   0.50    4.41    --   83.39 -77.00-120.00  106
  8  ω     75.00 147.00   0.50    4.41    --   83.39  57.00-120.00  144
  9  ω     77.00 102.00   0.50    4.41    --   83.39  77.00 -90.00   50
 10  ω     12.00  42.00   0.50    4.41    --   83.39 -37.00 -30.00   60
 11  ω     52.00  78.00   0.50    4.41    --   83.39 -77.00 -60.00   52
 12  ω     12.00  37.00   0.50    4.41    --   83.39 -37.00 -90.00   50
 13  ω     50.00  99.00   0.50    4.41    --   83.39 -77.00  60.00   98
 14  ω     68.00 142.00   0.50    4.41    --   83.39  77.00 -30.00  148
 15  ω     67.00 137.00   0.50    4.41    --   83.39  77.00 -60.00  140
 16  ω    106.00 133.00   0.50    4.41    --   83.39  57.00 -90.00   54
 17  ω     13.00  40.00   0.50    4.41    --   83.39 -37.00  30.00   54
 18  ω   -141.00 -78.00   0.50    4.41    --  -79.34 -83.00-135.00  126
 19  ω   -100.00 -18.00   0.50    4.41    --  -79.34  83.00 -15.00  164
 20  ω    -75.00   6.00   0.50    1.10    --  -55.07  83.00 -15.00  162
 21  ω    -12.00  15.00   0.50    1.10    --  -55.07  19.00-180.00   54
 22  ω    -24.00   8.00   0.50    1.10    --  -55.07  19.00 150.00   64
 23  ω    -23.00  10.00   0.50    1.10    --  -55.07  19.00  90.00   66
 24  ω    -23.00   8.00   0.50    1.10    --  -55.07  19.00 -60.00   62
 25  ω     -9.00  72.00   0.50    1.10    --   51.57 -83.00-135.00  162
 26  ω    -18.00  28.00   0.50    1.10    --   51.57 -19.00 -90.00   92
;
_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      -0.0260724000
_diffrn_orient_matrix_UB_12      -0.0222685000
_diffrn_orient_matrix_UB_13      -0.0458389000
_diffrn_orient_matrix_UB_21      -0.0231735000
_diffrn_orient_matrix_UB_22      0.0871318000
_diffrn_orient_matrix_UB_23      0.0017675000
_diffrn_orient_matrix_UB_31      0.0292962000
_diffrn_orient_matrix_UB_32      0.0490673000
_diffrn_orient_matrix_UB_33      -0.0239000000
_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  0.0495
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            69226
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_min         2.610
_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    20.130
_exptl_absorpt_correction_T_max  0.439
_exptl_absorpt_correction_T_min  0.183
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       block
_exptl_crystal_F_000             5856
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         14036
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0844
_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)+(0.1612P)²+42.9882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2720
_refine_ls_wR_factor_ref         0.2947
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8636
_reflns_number_total             14036
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lt5068.cif
_cod_data_source_block           4_10_96a
_cod_database_code               1571834
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         '(Zn3 I6 N12 H24 C36) (C15 H16 O3)2 (C6 H12)2'
_chemical_oxdiff_usercomment     9300-04
_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   0.333
_shelx_estimated_absorpt_t_min   0.196
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 I401-Zn41 \\sim I301-Zn31
 with sigma of 0.02
 I402-Zn41 \\sim I302-Zn31
 with sigma of 0.02
 Zn41-N301 \\sim Zn31-N301
 with sigma of 0.02
 I401-I402 \\sim I301-I302
 with sigma of 0.04
 I401-N301 \\sim I301-N301
 with sigma of 0.04
 I402-N301 \\sim I302-N301
 with sigma of 0.04
 Zn42-N306 \\sim Zn42-N307
 with sigma of 0.02
 I306-Zn33 \\sim I406-Zn43
 with sigma of 0.02
 I305-Zn33 \\sim I405-Zn43
 with sigma of 0.02
 Zn33-N312 \\sim Zn43-N312
 with sigma of 0.02
 I306-I305 \\sim I406-I405
 with sigma of 0.04
 I306-N312 \\sim I406-N312
 with sigma of 0.04
 I305-N312 \\sim I405-N312
 with sigma of 0.04
 I403-Zn42 \\sim I303-Zn32
 with sigma of 0.02
 I404-Zn42 \\sim I304-Zn32
 with sigma of 0.02
 Zn42-N306 \\sim Zn32-N306
 with sigma of 0.02
 Zn42-N307 \\sim Zn32-N307
 with sigma of 0.02
 I403-I404 \\sim I303-I304
 with sigma of 0.04
 I403-N306 \\sim I303-N306
 with sigma of 0.04
 I403-N307 \\sim I303-N307
 with sigma of 0.04
 I404-N306 \\sim I304-N306
 with sigma of 0.04
 I404-N307 \\sim I304-N307
 with sigma of 0.04
 I506-Zn53 \\sim I306-Zn33
 with sigma of 0.02
 I302-Zn31 \\sim I502-Zn51
 with sigma of 0.02
 I501-Zn51 \\sim I301-Zn31
 with sigma of 0.02
3. Others
 1*[Sof(I401)+Sof(I402)+Sof(Zn41)]+1*[Sof(I301)+Sof(Zn31)+Sof(I302)]+1*
 [Sof(I501)+Sof(I502)+Sof(Zn51)]=1 with esd of 0.00001
 Sof(I401)=Sof(I402)=Sof(Zn41)=FVAR(1)
 Sof(I301)=Sof(Zn31)=Sof(I302)=FVAR(2)
 Sof(I501)=Sof(I502)=Sof(Zn51)=FVAR(3)
 Sof(I303)=Sof(Zn32)=Sof(I304)=1-FVAR(4)
 Sof(I403)=Sof(I404)=Sof(Zn42)=FVAR(4)
 Fixed Sof: I306(0.49644) I305(0.49644) Zn33(0.49644) I406(0.39873)
 Zn43(0.39873) I405(0.39873) I505(0.10483) I506(0.10483) Zn53(0.10483)
 Fixed Uiso: I501(0.08) I502(0.08) Zn51(0.08) I505(0.08) I506(0.08) Zn53(0.08)
4.a Aromatic/amide H refined with riding coordinates:
 C313(H313), C312(H312), C332(H332), C320(H320), C333(H333), C318(H318),
 C317(H317), C319(H319), C310(H310), C304(H304), C311(H311), C322(H322),
 C305(H305), C336(H336), C328(H328), C323(H323), C329(H329), C331(H331),
 C335(H335), C330(H330), C315(H315), C301(H301), C302(H302), C314(H314)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2024-02-06
_olex2_date_sample_submission    2024-02-06
_olex2_submission_original_sample_id 4_10_96a
_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 3.004
_oxdiff_exptl_absorpt_empirical_full_min 0.356
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
I306 I 0.97664(9) 0.3511(2) 0.86572(6) 0.0921(8) Uani 0.4964 1 d D . P A 1
I305 I 0.8796(2) 0.2691(3) 0.9388(2) 0.219(3) Uani 0.4964 1 d D . P A 1
I403 I 0.6105(3) 0.2577(4) 0.5944(5) 0.242(4) Uani 0.41(2) 1 d D . P B 1
I404 I 0.6499(3) 0.4100(10) 0.4794(3) 0.179(3) Uani 0.41(2) 1 d D . P B 1
I401 I 0.26932(11) 0.73404(18) 0.70817(12) 0.1222(9) Uani 0.438(3) 1 d D . P C 1
Zn33 Zn 0.9197(2) 0.3821(5) 0.9059(3) 0.164(4) Uani 0.4964 1 d D . P A 1
I402 I 0.37548(10) 0.65759(15) 0.80636(8) 0.1159(9) Uani 0.438(3) 1 d D . P C 1
Zn42 Zn 0.62812(16) 0.4026(5) 0.5544(3) 0.126(3) Uani 0.41(2) 1 d D . P B 1
Zn41 Zn 0.33059(18) 0.6391(4) 0.73054(18) 0.0957(15) Uani 0.438(3) 1 d D . P C 1
N302 N 0.4625(3) 0.6443(5) 0.5846(3) 0.093(2) Uani 1 1 d . . . . .
N308 N 0.7803(2) 0.5532(4) 0.7254(3) 0.101(3) Uani 1 1 d . . . . .
N310 N 0.8188(2) 0.6808(4) 0.7488(3) 0.097(3) Uani 1 1 d . . . . .
N305 N 0.4369(3) 1.0207(6) 0.4517(3) 0.100(3) Uani 1 1 d . . . . .
N303 N 0.4280(3) 0.7770(5) 0.5604(3) 0.091(2) Uani 1 1 d . . . . .
N304 N 0.4809(2) 0.7285(5) 0.5255(3) 0.092(2) Uani 1 1 d . . . . .
N306 N 0.5813(3) 0.4890(6) 0.5494(5) 0.121(4) Uani 1 1 d D . . . .
N312 N 0.8808(2) 0.4508(5) 0.8588(3) 0.095(2) Uani 1 1 d D . . . .
N309 N 0.7663(3) 0.6889(5) 0.6867(3) 0.103(3) Uani 1 1 d . . . . .
C308 C 0.4845(3) 0.6607(6) 0.5536(4) 0.091(3) Uani 1 1 d . . . . .
C309 C 0.4492(3) 0.8712(6) 0.5048(4) 0.090(3) Uani 1 1 d . . . . .
C316 C 0.5166(3) 0.5990(6) 0.5518(4) 0.088(3) Uani 1 1 d . . . . .
C313 C 0.4732(3) 0.8895(6) 0.4754(4) 0.083(3) Uani 1 1 d . . . . .
H313 H 0.494174 0.850147 0.472747 0.100 Uiso 1 1 calc R U . . .
N311 N 0.8130(4) 1.0037(6) 0.7215(5) 0.131(4) Uani 1 1 d . . . . .
C326 C 0.8102(3) 0.5938(6) 0.7530(4) 0.095(3) Uani 1 1 d . . . . .
C321 C 0.7309(3) 0.5588(6) 0.6588(4) 0.099(3) Uani 1 1 d . . . . .
N307 N 0.6709(3) 0.4699(5) 0.6007(4) 0.128(4) Uani 1 1 d D . . . .
C307 C 0.4525(3) 0.7881(6) 0.5321(4) 0.088(3) Uani 1 1 d . . . . .
C306 C 0.4345(3) 0.7040(6) 0.5861(4) 0.098(3) Uani 1 1 d . . . . .
C312 C 0.4671(3) 0.9653(8) 0.4493(4) 0.097(3) Uani 1 1 d . . . . .
H312 H 0.484458 0.978552 0.429353 0.116 Uiso 1 1 calc R U . . .
C332 C 0.8497(4) 0.4127(6) 0.8313(4) 0.109(4) Uani 1 1 d . . . . .
H332 H 0.843353 0.353242 0.837745 0.131 Uiso 1 1 calc R U . . .
C303 C 0.4087(4) 0.6904(7) 0.6182(4) 0.099(3) Uani 1 1 d . . . . .
C324 C 0.7598(3) 0.6026(7) 0.6922(4) 0.105(4) Uani 1 1 d . . . . .
C327 C 0.8008(3) 0.8220(6) 0.7168(4) 0.105(4) Uani 1 1 d . . . . .
C320 C 0.7071(4) 0.6016(7) 0.6238(4) 0.122(5) Uani 1 1 d . . . . .
H320 H 0.710521 0.663413 0.619263 0.146 Uiso 1 1 calc R U . . .
N301 N 0.3553(6) 0.6580(7) 0.6761(6) 0.165(6) Uani 1 1 d D . . . .
C333 C 0.8274(3) 0.4518(6) 0.7960(4) 0.114(4) Uani 1 1 d . . . . .
H333 H 0.807587 0.419886 0.776120 0.137 Uiso 1 1 calc R U . . .
C334 C 0.8345(3) 0.5437(6) 0.7894(3) 0.092(3) Uani 1 1 d . . . . .
C318 C 0.5664(3) 0.5346(8) 0.5150(5) 0.108(3) Uani 1 1 d . . . . .
H318 H 0.576696 0.529007 0.488288 0.129 Uiso 1 1 calc R U . . .
C317 C 0.5349(3) 0.5930(7) 0.5161(5) 0.112(4) Uani 1 1 d . . . . .
H317 H 0.525975 0.629903 0.490723 0.135 Uiso 1 1 calc R U . . .
C325 C 0.7961(3) 0.7249(6) 0.7167(4) 0.102(3) Uani 1 1 d . . . . .
C319 C 0.6781(4) 0.5548(7) 0.5949(5) 0.122(5) Uani 1 1 d . . . . .
H319 H 0.662889 0.585193 0.570051 0.146 Uiso 1 1 calc R U . . .
C310 C 0.4176(4) 0.9235(9) 0.5071(4) 0.119(4) Uani 1 1 d . . . . .
H310 H 0.398649 0.906352 0.524435 0.143 Uiso 1 1 calc R U . . .
C304 C 0.4181(5) 0.6234(13) 0.6518(7) 0.169(7) Uani 1 1 d . . . . .
H304 H 0.441122 0.587338 0.655124 0.202 Uiso 1 1 calc R U . . .
C311 C 0.4137(5) 1.0085(9) 0.4816(6) 0.133(5) Uani 1 1 d . . . . .
H311 H 0.395270 1.052629 0.486407 0.160 Uiso 1 1 calc R U . . .
C322 C 0.7224(4) 0.4675(7) 0.6636(5) 0.131(5) Uani 1 1 d . . . . .
H322 H 0.737813 0.433774 0.687145 0.157 Uiso 1 1 calc R U . . .
C305 C 0.3892(6) 0.6158(12) 0.6801(7) 0.157(7) Uani 1 1 d . . . . .
H305 H 0.395336 0.575482 0.704558 0.188 Uiso 1 1 calc R U . . .
C336 C 0.8855(4) 0.5360(7) 0.8541(5) 0.136(6) Uani 1 1 d . . . . .
H336 H 0.904992 0.566188 0.875227 0.164 Uiso 1 1 calc R U . . .
C328 C 0.7768(5) 0.8791(7) 0.6884(6) 0.157(7) Uani 1 1 d . . . . .
H328 H 0.754718 0.857063 0.667661 0.189 Uiso 1 1 calc R U . . .
C323 C 0.6922(4) 0.4274(8) 0.6344(5) 0.142(6) Uani 1 1 d . . . . .
H323 H 0.686473 0.366597 0.638927 0.171 Uiso 1 1 calc R U . . .
C329 C 0.7855(6) 0.9718(9) 0.6905(6) 0.160(7) Uani 1 1 d . . . . .
H329 H 0.770979 1.010732 0.668792 0.192 Uiso 1 1 calc R U . . .
C331 C 0.8320(5) 0.8617(8) 0.7465(5) 0.138(5) Uani 1 1 d . . . . .
H331 H 0.850949 0.825792 0.765358 0.166 Uiso 1 1 calc R U . . .
C335 C 0.8634(4) 0.5841(8) 0.8193(5) 0.145(6) Uani 1 1 d . . . . .
H335 H 0.868372 0.645813 0.816424 0.174 Uiso 1 1 calc R U . . .
C330 C 0.8353(6) 0.9524(8) 0.7483(7) 0.159(6) Uani 1 1 d . . . . .
H330 H 0.855193 0.978085 0.770722 0.191 Uiso 1 1 calc R U . . .
C315 C 0.5343(5) 0.5485(12) 0.5894(6) 0.161(7) Uani 1 1 d . . . . .
H315 H 0.525053 0.553818 0.616824 0.193 Uiso 1 1 calc R U . . .
C301 C 0.3502(7) 0.7199(11) 0.6448(6) 0.154(6) Uani 1 1 d . . . . .
H301 H 0.329135 0.760694 0.644576 0.184 Uiso 1 1 calc R U . . .
C302 C 0.3721(5) 0.7301(10) 0.6135(7) 0.144(5) Uani 1 1 d . . . . .
H302 H 0.362493 0.765124 0.587629 0.173 Uiso 1 1 calc R U . . .
I301 I 0.24971(13) 0.7173(2) 0.6795(2) 0.218(3) Uani 0.539(3) 1 d D . P C 2
Zn31 Zn 0.3142(2) 0.6444(3) 0.7135(3) 0.178(3) Uani 0.539(3) 1 d D . P C 2
I302 I 0.3511(2) 0.6855(3) 0.7915(2) 0.260(3) Uani 0.539(3) 1 d D . P C 2
I406 I 0.9789(2) 0.3499(5) 0.8705(3) 0.246(4) Uani 0.3987 1 d D . P A 2
Zn43 Zn 0.92017(17) 0.3763(6) 0.9061(2) 0.0640(14) Uani 0.3987 1 d D . P A 2
I405 I 0.88627(9) 0.2608(2) 0.94313(14) 0.0811(10) Uani 0.3987 1 d D . P A 2
I501 I 0.2368(8) 0.690(2) 0.6415(9) 0.080 Uiso 0.0229(14) 1 d D U P C 3
I502 I 0.3198(9) 0.705(2) 0.7796(8) 0.080 Uiso 0.0229(14) 1 d D U P C 3
Zn51 Zn 0.2898(15) 0.636(3) 0.7046(12) 0.080 Uiso 0.0229(14) 1 d D U P C 3
I505 I 0.8772(6) 0.2684(14) 0.9469(6) 0.080 Uiso 0.1048 1 d . U P A 3
I506 I 0.9742(4) 0.3487(11) 0.8555(5) 0.080 Uiso 0.1048 1 d D U P A 3
Zn53 Zn 0.9218(10) 0.374(3) 0.9027(13) 0.080 Uiso 0.1048 1 d D U P A 3
I303 I 0.61627(18) 0.2618(2) 0.5812(3) 0.219(3) Uani 0.59(2) 1 d D . P B 2
Zn32 Zn 0.6319(2) 0.4097(4) 0.5485(3) 0.205(5) Uani 0.59(2) 1 d D . P B 2
I304 I 0.6557(3) 0.4405(9) 0.4772(3) 0.243(4) Uani 0.59(2) 1 d D . P B 2
C314 C 0.5648(6) 0.4916(12) 0.5865(8) 0.175(8) Uani 1 1 d . . . . .
H314 H 0.574606 0.453315 0.611008 0.210 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
0 1 0 0.0238
0 0 1 0.0196
0 0 -1 0.0535
-1 0 0 0.0754
1 0 0 0.0377
-1 -2 1 0.0793
-2 0 1 0.0639
2 0 -1 0.0443
-2 1 -2 0.0332
2 1 -2 0.0410
-2 -1 0 0.0840
1 0 -2 0.0417
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
I305 Zn33 I306 126.9(4) . . ?
N305 Zn33 I306 108.0(5) 8_566 . ?
N305 Zn33 I305 109.0(5) 8_566 . ?
N305 Zn33 N312 100.5(5) 8_566 . ?
N312 Zn33 I306 102.8(5) . . ?
N312 Zn33 I305 106.3(5) . . ?
I404 Zn42 I403 126.1(5) . . ?
N306 Zn42 I403 108.1(5) . . ?
N306 Zn42 I404 105.7(6) . . ?
N306 Zn42 N307 100.8(5) . . ?
N307 Zn42 I403 106.7(5) . . ?
N307 Zn42 I404 106.8(5) . . ?
I402 Zn41 I401 121.0(3) . . ?
N311 Zn41 I401 107.6(5) 3_445 . ?
N311 Zn41 I402 109.4(5) 3_445 . ?
N301 Zn41 I401 99.4(5) . . ?
N301 Zn41 I402 116.6(7) . . ?
N301 Zn41 N311 100.7(5) . 3_445 ?
C306 N302 C308 114.4(10) . . ?
C324 N308 C326 116.7(8) . . ?
C325 N310 C326 116.7(8) . . ?
Zn33 N305 Zn53 3.1(9) 8_465 8_465 ?
C312 N305 Zn33 122.4(9) . 8_465 ?
C312 N305 Zn53 120.0(11) . 8_465 ?
C311 N305 Zn33 115.6(8) . 8_465 ?
C311 N305 C312 121.6(10) . . ?
C311 N305 Zn53 118.2(10) . 8_465 ?
C307 N303 C306 115.1(10) . . ?
C308 N304 C307 113.0(10) . . ?
C318 N306 Zn42 126.2(12) . . ?
C318 N306 Zn32 119.9(11) . . ?
C318 N306 C314 119.7(12) . . ?
C314 N306 Zn42 114.0(9) . . ?
C314 N306 Zn32 120.4(9) . . ?
C332 N312 Zn33 123.7(7) . . ?
C332 N312 Zn43 121.9(7) . . ?
C332 N312 Zn53 121.2(14) . . ?
C336 N312 Zn33 119.6(7) . . ?
C336 N312 C332 116.7(8) . . ?
C336 N312 Zn43 121.4(7) . . ?
C336 N312 Zn53 121.9(14) . . ?
C324 N309 C325 115.6(8) . . ?
N302 C308 C316 116.5(9) . . ?
N304 C308 N302 126.9(10) . . ?
N304 C308 C316 116.5(12) . . ?
C313 C309 C307 123.0(10) . . ?
C313 C309 C310 121.0(9) . . ?
C310 C309 C307 115.6(12) . . ?
C317 C316 C308 123.1(10) . . ?
C317 C316 C315 114.6(11) . . ?
C315 C316 C308 121.9(13) . . ?
C309 C313 H313 120.0 . . ?
C309 C313 C312 120.0(10) . . ?
C312 C313 H313 120.0 . . ?
Zn41 N311 Zn31 18.8(3) 3 3 ?
Zn41 N311 Zn51 40.2(12) 3 3 ?
C329 N311 Zn41 126.9(11) . 3 ?
C329 N311 Zn31 108.2(11) . 3 ?
C329 N311 Zn51 89.0(13) . 3 ?
C330 N311 Zn41 112.1(11) . 3 ?
C330 N311 C329 120.8(12) . . ?
C330 N311 Zn31 130.9(12) . 3 ?
C330 N311 Zn51 149.4(14) . 3 ?
N308 C326 N310 122.4(9) . . ?
N308 C326 C334 119.8(8) . . ?
N310 C326 C334 117.8(8) . . ?
C320 C321 C324 124.2(9) . . ?
C320 C321 C322 115.5(9) . . ?
C322 C321 C324 120.0(9) . . ?
C319 N307 Zn42 120.4(8) . . ?
C319 N307 Zn32 115.6(8) . . ?
C323 N307 Zn42 120.5(8) . . ?
C323 N307 C319 119.0(9) . . ?
C323 N307 Zn32 124.6(7) . . ?
N303 C307 N304 125.1(9) . . ?
N303 C307 C309 118.4(10) . . ?
N304 C307 C309 116.4(11) . . ?
N302 C306 N303 125.1(13) . . ?
N302 C306 C303 118.1(10) . . ?
N303 C306 C303 116.8(11) . . ?
N305 C312 C313 120.9(11) . . ?
N305 C312 H312 119.6 . . ?
C313 C312 H312 119.6 . . ?
N312 C332 H332 117.3 . . ?
C333 C332 N312 125.3(9) . . ?
C333 C332 H332 117.3 . . ?
C304 C303 C306 119.5(13) . . ?
C302 C303 C306 122.2(12) . . ?
C302 C303 C304 117.4(15) . . ?
N308 C324 C321 118.1(9) . . ?
N309 C324 N308 123.8(9) . . ?
N309 C324 C321 118.0(9) . . ?
C328 C327 C325 124.5(11) . . ?
C328 C327 C331 115.7(10) . . ?
C331 C327 C325 119.8(10) . . ?
C321 C320 H320 119.9 . . ?
C321 C320 C319 120.2(10) . . ?
C319 C320 H320 119.9 . . ?
C305 N301 Zn41 111.3(14) . . ?
C305 N301 C301 113.7(16) . . ?
C305 N301 Zn31 128.0(13) . . ?
C305 N301 Zn51 136.3(15) . . ?
C301 N301 Zn41 132.0(14) . . ?
C301 N301 Zn31 118.1(15) . . ?
C301 N301 Zn51 109.0(17) . . ?
C332 C333 H333 121.5 . . ?
C332 C333 C334 116.9(8) . . ?
C334 C333 H333 121.5 . . ?
C333 C334 C326 121.2(8) . . ?
C335 C334 C326 121.0(9) . . ?
C335 C334 C333 117.7(9) . . ?
N306 C318 H318 119.6 . . ?
N306 C318 C317 120.9(14) . . ?
C317 C318 H318 119.6 . . ?
C316 C317 C318 122.7(11) . . ?
C316 C317 H317 118.7 . . ?
C318 C317 H317 118.7 . . ?
N310 C325 N309 124.7(8) . . ?
N310 C325 C327 116.8(9) . . ?
N309 C325 C327 118.1(9) . . ?
N307 C319 C320 122.6(10) . . ?
N307 C319 H319 118.7 . . ?
C320 C319 H319 118.7 . . ?
C309 C310 H310 121.2 . . ?
C309 C310 C311 117.6(12) . . ?
C311 C310 H310 121.2 . . ?
C303 C304 H304 123.4 . . ?
C303 C304 C305 113.1(16) . . ?
C305 C304 H304 123.4 . . ?
N305 C311 C310 117.9(12) . . ?
N305 C311 H311 121.1 . . ?
C310 C311 H311 121.1 . . ?
C321 C322 H322 119.8 . . ?
C323 C322 C321 120.4(10) . . ?
C323 C322 H322 119.8 . . ?
N301 C305 C304 127.7(16) . . ?
N301 C305 H305 116.2 . . ?
C304 C305 H305 116.2 . . ?
N312 C336 H336 118.8 . . ?
N312 C336 C335 122.4(9) . . ?
C335 C336 H336 118.8 . . ?
C327 C328 H328 120.5 . . ?
C327 C328 C329 119.1(14) . . ?
C329 C328 H328 120.5 . . ?
N307 C323 C322 122.3(11) . . ?
N307 C323 H323 118.8 . . ?
C322 C323 H323 118.8 . . ?
N311 C329 C328 121.0(13) . . ?
N311 C329 H329 119.5 . . ?
N311 C329 Zn51 59.9(11) . 3 ?
C328 C329 H329 119.5 . . ?
C328 C329 Zn51 168(2) . 3 ?
Zn51 C329 H329 61.1 3 . ?
C327 C331 H331 120.0 . . ?
C330 C331 C327 120.0(14) . . ?
C330 C331 H331 120.0 . . ?
C334 C335 C336 120.3(10) . . ?
C334 C335 H335 119.9 . . ?
C336 C335 H335 119.9 . . ?
N311 C330 C331 123.0(16) . . ?
N311 C330 H330 118.5 . . ?
C331 C330 H330 118.5 . . ?
C316 C315 H315 119.9 . . ?
C314 C315 C316 120.2(17) . . ?
C314 C315 H315 119.9 . . ?
N301 C301 H301 117.3 . . ?
N301 C301 C302 125.4(19) . . ?
C302 C301 H301 117.3 . . ?
C303 C302 H302 119.7 . . ?
C301 C302 C303 120.6(18) . . ?
C301 C302 H302 119.7 . . ?
N311 Zn31 I301 116.4(5) 3_445 . ?
N311 Zn31 I302 98.7(6) 3_445 . ?
N301 Zn31 N311 101.5(5) . 3_445 ?
N301 Zn31 I301 113.2(7) . . ?
N301 Zn31 I302 102.7(6) . . ?
I301 Zn31 I302 121.4(3) . . ?
N305 Zn43 N312 96.7(5) 8_566 . ?
N305 Zn43 I406 105.1(5) 8_566 . ?
N305 Zn43 I405 108.3(4) 8_566 . ?
N312 Zn43 I406 105.1(4) . . ?
N312 Zn43 I405 112.5(4) . . ?
I405 Zn43 I406 125.2(4) . . ?
N311 Zn51 N301 83.7(17) 3_445 . ?
N311 Zn51 C329 31.1(8) 3_445 3_445 ?
N311 Zn51 I501 131(2) 3_445 . ?
N311 Zn51 I502 95.5(13) 3_445 . ?
C329 Zn51 N301 95.5(17) 3_445 . ?
C329 Zn51 I501 100.4(15) 3_445 . ?
C329 Zn51 I502 124.0(18) 3_445 . ?
I501 Zn51 N301 105(2) . . ?
I501 Zn51 I502 131(2) . . ?
I502 Zn51 N301 90.8(17) . . ?
N305 Zn53 I505 99.8(11) 8_566 . ?
N305 Zn53 I506 113.1(15) 8_566 . ?
N312 Zn53 N305 94.3(18) . 8_566 ?
N312 Zn53 I505 104.8(13) . . ?
N312 Zn53 I506 101.0(15) . . ?
I506 Zn53 I505 136.0(19) . . ?
N306 Zn32 I303 104.6(5) . . ?
N306 Zn32 I304 108.3(5) . . ?
N307 Zn32 N306 99.2(4) . . ?
N307 Zn32 I303 103.9(4) . . ?
N307 Zn32 I304 107.8(5) . . ?
I304 Zn32 I303 129.1(4) . . ?
N306 C314 C315 121.4(15) . . ?
N306 C314 H314 119.3 . . ?
C315 C314 H314 119.3 . . ?
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
I306 Zn33 2.546(9) . ?
I305 Zn33 2.515(9) . ?
I403 Zn42 2.621(10) . ?
I404 Zn42 2.531(9) . ?
I401 Zn41 2.533(6) . ?
Zn33 N305 2.025(12) 8_566 ?
Zn33 N312 2.042(10) . ?
I402 Zn41 2.530(5) . ?
Zn42 N306 2.054(10) . ?
Zn42 N307 2.093(9) . ?
Zn41 N311 2.127(11) 3_445 ?
Zn41 N301 2.020(16) . ?
N302 C308 1.338(14) . ?
N302 C306 1.327(14) . ?
N308 C326 1.344(12) . ?
N308 C324 1.339(12) . ?
N310 C326 1.353(11) . ?
N310 C325 1.308(13) . ?
N305 C312 1.348(14) . ?
N305 C311 1.330(17) . ?
N305 Zn53 2.17(4) 8_465 ?
N303 C307 1.323(14) . ?
N303 C306 1.340(13) . ?
N304 C308 1.319(13) . ?
N304 C307 1.371(14) . ?
N306 C318 1.273(16) . ?
N306 Zn32 2.117(11) . ?
N306 C314 1.35(2) . ?
N312 C332 1.351(12) . ?
N312 C336 1.304(14) . ?
N312 Zn43 2.101(11) . ?
N312 Zn53 2.10(5) . ?
N309 C324 1.333(14) . ?
N309 C325 1.348(13) . ?
C308 C316 1.455(15) . ?
C309 C313 1.355(15) . ?
C309 C307 1.492(13) . ?
C309 C310 1.356(16) . ?
C316 C317 1.357(17) . ?
C316 C315 1.407(17) . ?
C313 H313 0.9500 . ?
C313 C312 1.380(14) . ?
N311 C329 1.29(2) . ?
N311 C330 1.27(2) . ?
N311 Zn31 2.131(11) 3 ?
N311 Zn51 2.17(5) 3 ?
C326 C334 1.461(13) . ?
C321 C324 1.437(13) . ?
C321 C320 1.372(13) . ?
C321 C322 1.416(15) . ?
N307 C319 1.319(15) . ?
N307 C323 1.306(15) . ?
N307 Zn32 2.078(8) . ?
C306 C303 1.455(17) . ?
C312 H312 0.9500 . ?
C332 H332 0.9500 . ?
C332 C333 1.331(14) . ?
C303 C304 1.42(2) . ?
C303 C302 1.377(19) . ?
C327 C325 1.468(12) . ?
C327 C328 1.375(16) . ?
C327 C331 1.399(17) . ?
C320 H320 0.9500 . ?
C320 C319 1.387(14) . ?
N301 C305 1.31(2) . ?
N301 C301 1.316(19) . ?
N301 Zn31 1.990(16) . ?
N301 Zn51 2.59(6) . ?
C333 H333 0.9500 . ?
C333 C334 1.423(13) . ?
C334 C335 1.357(13) . ?
C318 H318 0.9500 . ?
C318 C317 1.401(16) . ?
C317 H317 0.9500 . ?
C319 H319 0.9500 . ?
C310 H310 0.9500 . ?
C310 C311 1.487(18) . ?
C304 H304 0.9500 . ?
C304 C305 1.44(3) . ?
C311 H311 0.9500 . ?
C322 H322 0.9500 . ?
C322 C323 1.372(14) . ?
C305 H305 0.9500 . ?
C336 H336 0.9500 . ?
C336 C335 1.381(15) . ?
C328 H328 0.9500 . ?
C328 C329 1.42(2) . ?
C323 H323 0.9500 . ?
C329 H329 0.9500 . ?
C329 Zn51 2.50(5) 3 ?
C331 H331 0.9500 . ?
C331 C330 1.367(16) . ?
C335 H335 0.9500 . ?
C330 H330 0.9500 . ?
C315 H315 0.9500 . ?
C315 C314 1.37(2) . ?
C301 H301 0.9500 . ?
C301 C302 1.33(2) . ?
C302 H302 0.9500 . ?
I301 Zn31 2.515(8) . ?
Zn31 I302 2.540(10) . ?
I406 Zn43 2.502(8) . ?
Zn43 I405 2.478(9) . ?
I501 Zn51 2.517(18) . ?
I502 Zn51 2.535(18) . ?
I505 Zn53 2.73(4) . ?
I506 Zn53 2.539(16) . ?
I303 Zn32 2.533(8) . ?
Zn32 I304 2.499(10) . ?
C314 H314 0.9500 . ?
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
Zn33 N305 C312 C313 -167.1(8) 8_465 . . . ?
Zn33 N305 C311 C310 162.6(11) 8_465 . . . ?
Zn33 N312 C332 C333 -169.3(12) . . . . ?
Zn33 N312 C336 C335 171.7(14) . . . . ?
Zn42 N306 C318 C317 -178.6(9) . . . . ?
Zn42 N306 C314 C315 177.4(17) . . . . ?
Zn42 N307 C319 C320 -177.8(12) . . . . ?
Zn42 N307 C323 C322 175.2(13) . . . . ?
Zn41 N311 C329 C328 179.9(13) 3 . . . ?
Zn41 N311 C330 C331 -174.3(16) 3 . . . ?
Zn41 N301 C305 C304 -170.1(17) . . . . ?
Zn41 N301 C301 C302 171.4(16) . . . . ?
N302 C308 C316 C317 163.1(10) . . . . ?
N302 C308 C316 C315 -24.8(16) . . . . ?
N302 C306 C303 C304 10.5(16) . . . . ?
N302 C306 C303 C302 -159.1(12) . . . . ?
N308 C326 C334 C333 0.6(18) . . . . ?
N308 C326 C334 C335 -176.2(14) . . . . ?
N310 C326 C334 C333 -179.9(12) . . . . ?
N310 C326 C334 C335 3.2(19) . . . . ?
N303 C306 C303 C304 -169.1(12) . . . . ?
N303 C306 C303 C302 21.3(16) . . . . ?
N304 C308 C316 C317 -19.2(14) . . . . ?
N304 C308 C316 C315 152.9(13) . . . . ?
N306 C318 C317 C316 -5.5(18) . . . . ?
N312 C332 C333 C334 -6(2) . . . . ?
N312 C336 C335 C334 2(3) . . . . ?
C308 N302 C306 N303 -1.7(14) . . . . ?
C308 N302 C306 C303 178.7(9) . . . . ?
C308 N304 C307 N303 -6.3(13) . . . . ?
C308 N304 C307 C309 174.3(8) . . . . ?
C308 C316 C317 C318 178.7(10) . . . . ?
C308 C316 C315 C314 -179.4(16) . . . . ?
C309 C313 C312 N305 -1.7(15) . . . . ?
C309 C310 C311 N305 12(2) . . . . ?
C316 C315 C314 N306 7(3) . . . . ?
C313 C309 C307 N303 179.1(9) . . . . ?
C313 C309 C307 N304 -1.4(13) . . . . ?
C313 C309 C310 C311 -9.1(19) . . . . ?
C326 N308 C324 N309 -3.1(19) . . . . ?
C326 N308 C324 C321 172.5(12) . . . . ?
C326 N310 C325 N309 -2.8(19) . . . . ?
C326 N310 C325 C327 169.7(11) . . . . ?
C326 C334 C335 C336 178.8(15) . . . . ?
C321 C320 C319 N307 3(2) . . . . ?
C321 C322 C323 N307 2(3) . . . . ?
C307 N303 C306 N302 -0.8(14) . . . . ?
C307 N303 C306 C303 178.8(8) . . . . ?
C307 N304 C308 N302 3.4(14) . . . . ?
C307 N304 C308 C316 -174.0(8) . . . . ?
C307 C309 C313 C312 176.4(9) . . . . ?
C307 C309 C310 C311 178.1(11) . . . . ?
C306 N302 C308 N304 0.2(14) . . . . ?
C306 N302 C308 C316 177.7(8) . . . . ?
C306 N303 C307 N304 5.1(14) . . . . ?
C306 N303 C307 C309 -175.4(8) . . . . ?
C306 C303 C304 C305 -178.0(13) . . . . ?
C306 C303 C302 C301 -176.4(14) . . . . ?
C312 N305 C311 C310 -10(2) . . . . ?
C332 N312 C336 C335 -8(2) . . . . ?
C332 C333 C334 C326 -176.8(13) . . . . ?
C332 C333 C334 C335 0(2) . . . . ?
C303 C304 C305 N301 5(3) . . . . ?
C324 N308 C326 N310 1.9(18) . . . . ?
C324 N308 C326 C334 -178.7(11) . . . . ?
C324 N309 C325 N310 2(2) . . . . ?
C324 N309 C325 C327 -170.7(12) . . . . ?
C324 C321 C320 C319 -175.5(14) . . . . ?
C324 C321 C322 C323 173.4(15) . . . . ?
C327 C328 C329 N311 -7(3) . . . . ?
C327 C328 C329 Zn51 -98(7) . . . 3 ?
C327 C331 C330 N311 -6(3) . . . . ?
C320 C321 C324 N308 178.3(13) . . . . ?
C320 C321 C324 N309 -6(2) . . . . ?
C320 C321 C322 C323 0(2) . . . . ?
N301 C301 C302 C303 -17(3) . . . . ?
C333 C334 C335 C336 2(2) . . . . ?
C318 N306 C314 C315 -6(3) . . . . ?
C317 C316 C315 C314 -7(2) . . . . ?
C325 N310 C326 N308 0.9(18) . . . . ?
C325 N310 C326 C334 -178.5(11) . . . . ?
C325 N309 C324 N308 1.5(19) . . . . ?
C325 N309 C324 C321 -174.1(12) . . . . ?
C325 C327 C328 C329 -177.2(16) . . . . ?
C325 C327 C331 C330 -176.6(16) . . . . ?
C319 N307 C323 C322 -2(3) . . . . ?
C310 C309 C313 C312 4.1(16) . . . . ?
C310 C309 C307 N303 -8.3(14) . . . . ?
C310 C309 C307 N304 171.2(10) . . . . ?
C304 C303 C302 C301 14(2) . . . . ?
C311 N305 C312 C313 5.3(17) . . . . ?
C322 C321 C324 N308 5.3(19) . . . . ?
C322 C321 C324 N309 -178.8(13) . . . . ?
C322 C321 C320 C319 -2(2) . . . . ?
C305 N301 C301 C302 13(3) . . . . ?
C336 N312 C332 C333 10(2) . . . . ?
C328 C327 C325 N310 -173.1(16) . . . . ?
C328 C327 C325 N309 0(2) . . . . ?
C328 C327 C331 C330 5(3) . . . . ?
C323 N307 C319 C320 -1(2) . . . . ?
C329 N311 C330 C331 0(3) . . . . ?
C331 C327 C325 N310 9(2) . . . . ?
C331 C327 C325 N309 -178.3(14) . . . . ?
C331 C327 C328 C329 1(3) . . . . ?
C330 N311 C329 C328 7(3) . . . . ?
C330 N311 C329 Zn51 172(2) . . . 3 ?
C315 C316 C317 C318 6.0(18) . . . . ?
C301 N301 C305 C304 -7(3) . . . . ?
C302 C303 C304 C305 -8(2) . . . . ?
Zn31 N311 C329 C328 -177.7(15) 3 . . . ?
Zn31 N311 C330 C331 -174.6(14) 3 . . . ?
Zn31 N301 C305 C304 177.2(15) . . . . ?
Zn31 N301 C301 C302 -171.0(16) . . . . ?
Zn43 N312 C332 C333 -168.6(11) . . . . ?
Zn43 N312 C336 C335 171.0(14) . . . . ?
Zn51 N311 C329 C328 -166(2) 3 . . . ?
Zn51 N311 C330 C331 165(4) 3 . . . ?
Zn51 N301 C305 C304 160.5(18) . . . . ?
Zn51 N301 C301 C302 -158(2) . . . . ?
Zn53 N305 C312 C313 -169.5(16) 8_465 . . . ?
Zn53 N305 C311 C310 164.6(17) 8_465 . . . ?
Zn53 N312 C332 C333 -164.4(13) . . . . ?
Zn53 N312 C336 C335 166.8(15) . . . . ?
Zn32 N306 C318 C317 -174.9(9) . . . . ?
Zn32 N306 C314 C315 174.1(16) . . . . ?
Zn32 N307 C319 C320 -171.7(13) . . . . ?
Zn32 N307 C323 C322 168.2(13) . . . . ?
C314 N306 C318 C317 5(2) . . . . ?
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
0.0000 1.0000 0.0002 -0.0223 0.0871 0.0491
0.0000 -0.0000 1.0000 -0.0458 0.0018 -0.0239
-0.0000 0.0000 -1.0000 0.0458 -0.0018 0.0239
-1.0000 -0.0000 0.0001 0.0261 0.0232 -0.0293
1.0000 0.0000 -0.0001 -0.0261 -0.0232 0.0293
-1.0000 -2.0000 0.9997 0.0248 -0.1493 -0.1513
-2.0000 -0.0000 1.0002 0.0063 0.0481 -0.0825
2.0000 0.0000 -1.0002 -0.0063 -0.0481 0.0825
-2.0000 1.0000 -1.9997 0.1215 0.1299 0.0383
2.0000 1.0000 -2.0000 0.0173 0.0373 0.1555
-2.0000 -1.0000 -0.0001 0.0744 -0.0408 -0.1077
1.0000 0.0000 -2.0001 0.0656 -0.0267 0.0771
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 -0.701 -0.320 -0.451 3622.2 949.6 ?
2 -0.478 -0.561 -0.728 3622.2 949.6 ?
