#------------------------------------------------------------------------------
#$Date: 2024-06-13 05:30:55 +0300 (Thu, 13 Jun 2024) $
#$Revision: 292346 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571830.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_1571830
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         'C37.024 H26.049 I6 N12 Zn3, 0.23(C6 H12)'
_chemical_formula_sum            'C38.4 H28.81 I6 N12 Zn3'
_chemical_formula_weight         1615.89
_chemical_name_systematic
; catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc
 cyclohexane solvate
;
_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             2024-02-01
_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                 100.291(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.3373(11)
_cell_length_b                   15.0894(3)
_cell_length_c                   29.5872(11)
_cell_measurement_reflns_used    8602
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.8820
_cell_measurement_theta_min      2.6200
_cell_volume                     15083.4(8)
_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_temperature      100(2)
_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 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -127.00 -91.00   0.50    4.04    -- -103.00 -40.00-169.00   72
  2  ω    -69.00 -37.00   0.50    4.04    -- -103.00  61.00 120.00   64
  3  ω    -69.00 -32.00   0.50    4.04    -- -103.00  61.00  90.00   74
  4  ω    -67.00 -36.00   0.50    4.04    -- -103.00  61.00 -30.00   62
  5  ω    -67.00 -35.00   0.50    4.04    -- -103.00  61.00 -90.00   64
  6  ω     92.00 161.00   0.50    4.04    --  101.75  40.00 -15.00  138
  7  ω     65.00 106.00   0.50    4.04    --  101.75 -94.00  30.00   82
  8  ω     33.00  67.00   0.50    4.04    --  101.75 -61.00 -30.00   68
  9  ω     29.00  54.00   0.50    4.04    --  101.75 -61.00  30.00   50
 10  ω     30.00  73.00   0.50    4.04    --  101.75 -61.00-180.00   86
 11  ω     74.00  99.00   0.50    4.04    --  101.75 -94.00 -90.00   50
 12  ω     37.00  69.00   0.50    4.04    --  101.75 -77.00-180.00   64
 13  ω     72.00 101.00   0.50    4.04    --  101.75 -77.00-180.00   58
 14  ω     38.00  64.00   0.50    4.04    --  101.75 -61.00  90.00   52
 15  ω     89.00 171.00   0.50    4.04    --  101.75  15.00 -60.00  164
 16  ω     39.00  73.00   0.50    4.04    --  101.75 -61.00-120.00   68
 17  ω     63.00  89.00   0.50    4.04    --  101.75 -77.00 -60.00   52
 18  ω     29.00  65.00   0.50    4.04    --  101.75 -61.00   0.00   72
 19  ω     30.00  56.00   0.50    4.04    --  101.75 -94.00  30.00   52
 20  ω    -15.00  14.00   0.50    1.01    --  -46.26  40.00 -15.00   58
 21  ω   -113.00 -41.00   0.50    1.01    --  -46.26 -40.00-169.00  144
 22  ω     35.00 114.00   0.50    1.01    --   46.26  40.00 -15.00  158
 23  ω      5.00  31.00   0.50    1.01    --   46.26 -40.00-169.00   52
 24  ω    -22.00  17.00   0.50    1.01    --  -46.26  19.00 120.00   78
 25  ω    -23.00  28.00   0.50    1.01    --  -46.26  19.00 -30.00  102
 26  ω    -26.00   0.00   0.50    1.01    --   46.26 -19.00  30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details
'Rigaku Oxford Difffraction, 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      0.0012364000
_diffrn_orient_matrix_UB_12      -0.0023104000
_diffrn_orient_matrix_UB_13      0.0523334000
_diffrn_orient_matrix_UB_21      -0.0393756000
_diffrn_orient_matrix_UB_22      -0.0512791000
_diffrn_orient_matrix_UB_23      -0.0075159000
_diffrn_orient_matrix_UB_31      0.0229140000
_diffrn_orient_matrix_UB_32      -0.0882182000
_diffrn_orient_matrix_UB_33      0.0029773000
_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  0.0346
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            44524
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         2.616
_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    20.612
_exptl_absorpt_correction_T_max  0.410
_exptl_absorpt_correction_T_min  0.149
_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    1.423
_exptl_crystal_description       block
_exptl_crystal_F_000             6010
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.492
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         13605
_refine_ls_number_restraints     251
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1664P)²+23.4188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2339
_refine_ls_wR_factor_ref         0.2527
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9808
_reflns_number_total             13605
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lt5068.cif
_cod_data_source_block           4_5_48c
_cod_original_formula_sum        'C38.40 H28.81 I6 N12 Zn3'
_cod_database_code               1571830
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         '(Zn3 I6 N12 H24 C36) (C15 H16 O3)2 (C6 H12)2'
_chemical_oxdiff_usercomment     JP-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   0.371
_shelx_estimated_absorpt_t_min   0.098
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C801-C806 = C801-C802 = C806-C805 = C805-C804 = C804-C803 = C803-C802
 1.54 with sigma of 0.02
 C809-C808 = C809-C810 = C808-C807 = C807-C812 = C812-C811 = C811-C810
 1.54 with sigma of 0.02
 C801-C805 = C801-C803 = C806-C804 = C805-C803 = C804-C802
 2.54 with sigma of 0.04
 C809-C807 = C809-C811 = C808-C812 = C807-C811 = C812-C810
 2.54 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
 C801-C806 \\sim C806-C805 \\sim C805-C804 \\sim C804-C803 \\sim C803-C802
\\sim C802-C801
 with sigma of 0.02
 I302-I301 \\sim I402-I401
 with sigma of 0.04
 C801-C803 \\sim C805-C803 \\sim C806-C802 \\sim C806-C804 \\sim C804-C802
\\sim C801-C805
 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
 I406-Zn43 \\sim I306-Zn33
 with sigma of 0.02
 I405-Zn43 \\sim I305-Zn33
 with sigma of 0.02
 Zn43-N306 \\sim Zn33-N306
 with sigma of 0.02
 Zn43-N307 \\sim Zn33-N307
 with sigma of 0.02
 I406-I405 \\sim I306-I305
 with sigma of 0.04
 I406-N306 \\sim I306-N306
 with sigma of 0.04
 I406-N307 \\sim I306-N307
 with sigma of 0.04
 I405-N306 \\sim I305-N306
 with sigma of 0.04
 I405-N307 \\sim I305-N307
 with sigma of 0.04
 I303-Zn32 \\sim I403-Zn42
 with sigma of 0.02
 I304-Zn32 \\sim I404-Zn42
 with sigma of 0.02
 Zn32-N305 \\sim Zn42-N305
 with sigma of 0.02
 I303-I304 \\sim I403-I404
 with sigma of 0.04
 I303-N305 \\sim I403-N305
 with sigma of 0.04
 I304-N305 \\sim I404-N305
 with sigma of 0.04
 I503-Zn52 \\sim I504-Zn52
 with sigma of 0.02
 Zn32-N305 \\sim Zn52-N305
 with sigma of 0.02
 C809-C808 \\sim C808-C807 \\sim C807-C812 \\sim C812-C811 \\sim C811-C810
\\sim C810-C809
 with sigma of 0.02
 C809-C811 \\sim C807-C811 \\sim C808-C810 \\sim C808-C812 \\sim C812-C810
\\sim C809-C807
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C801 \\sim C806 \\sim C805 \\sim C804 \\sim C803 \\sim C802: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C809 \\sim C808 \\sim C807 \\sim C812 \\sim C811 \\sim C810: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C801, C806, C805, C804, C803, C802
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C809, C808, C807, C812, C811, C810
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(I406)+Sof(I405)+Sof(Zn43)]+1*[Sof(I306)+Sof(Zn33)+Sof(I305)]+1*
 [Sof(I505)+Sof(I506)+Sof(Zn53)]=1 with esd of 0.00001
 Sof(I406)=Sof(I405)=Sof(Zn43)=FVAR(1)
 Sof(I306)=Sof(Zn33)=Sof(I305)=FVAR(2)
 Sof(I505)=Sof(I506)=Sof(Zn53)=FVAR(3)
 Fixed Sof: I303(0.57364) I304(0.57364) I302(0.53776) Zn32(0.57364)
 I301(0.53776) Zn31(0.53776) I402(0.40707) Zn41(0.40707) I401(0.40707)
 I502(0.05514) I501(0.05514) Zn51(0.05514) Zn42(0.37043) I403(0.37043)
 I404(0.37043) I503(0.05595) I504(0.05595) Zn52(0.05595) C809(0.17074)
 H80A(0.17074) H80B(0.17074) C808(0.17074) H80C(0.17074) H80D(0.17074)
 C807(0.17074) H80E(0.17074) H80F(0.17074) C812(0.17074) H81A(0.17074)
 H81B(0.17074) C811(0.17074) H81C(0.17074) H81D(0.17074) C810(0.17074)
 H81E(0.17074) H81F(0.17074) C801(0.22982) H80G(0.22982) H80H(0.22982)
 C806(0.22982) H80I(0.22982) H80J(0.22982) C805(0.22982) H80K(0.22982)
 H80L(0.22982) C804(0.22982) H80M(0.22982) H80N(0.22982) C803(0.22982)
 H80P(0.22982) H80O(0.22982) C802(0.22982) H80Q(0.22982) H80R(0.22982)
 Fixed Uiso: I502(0.08) I501(0.08) Zn51(0.08) I505(0.08) I506(0.08) Zn53(0.08)
 I503(0.08) I504(0.08) Zn52(0.08)
6.a Secondary CH2 refined with riding coordinates:
 C809(H80A,H80B), C808(H80C,H80D), C807(H80E,H80F), C812(H81A,H81B), C811(H81C,
 H81D), C810(H81E,H81F), C801(H80G,H80H), C806(H80I,H80J), C805(H80K,H80L),
 C804(H80M,H80N), C803(H80P,H80O), C802(H80Q,H80R)
6.b Aromatic/amide H refined with riding coordinates:
 C335(H335), C336(H336), C333(H333), C311(H311), C310(H310), C331(H331),
 C332(H332), C304(H304), C330(H330), C315(H315), C302(H302), C305(H305),
 C301(H301), C328(H328), C320(H320), C322(H322), C313(H313), C314(H314),
 C319(H319), C323(H323), C312(H312), C318(H318), C317(H317), C329(H329)
;
_olex2_submission_original_sample_id 4_5_48c
_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 3.392
_oxdiff_exptl_absorpt_empirical_full_min 0.405
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
I303 I 0.61502(9) -0.23823(17) 0.05329(11) 0.0750(5) Uani 0.5736 1 d D . P A 1
I304 I 0.52522(8) -0.1550(2) 0.13984(7) 0.0799(6) Uani 0.5736 1 d D . P A 1
I302 I 0.8771(2) -0.2365(4) 0.4333(4) 0.219(4) Uani 0.5378 1 d D . P B 1
I406 I 0.62497(9) 0.65580(17) 0.19165(10) 0.1066(7) Uani 0.475(3) 1 d D . P C 1
Zn32 Zn 0.57973(15) -0.1258(4) 0.09438(18) 0.0594(9) Uani 0.5736 1 d D . P A 1
I405 I 0.73014(9) 0.7318(2) 0.29477(14) 0.1205(9) Uani 0.475(3) 1 d D . P C 1
I301 I 0.83866(12) -0.0421(3) 0.53720(15) 0.171(2) Uani 0.5378 1 d D . P B 1
Zn31 Zn 0.8633(3) -0.0844(6) 0.4630(3) 0.122(2) Uani 0.5378 1 d D . P B 1
Zn43 Zn 0.66971(14) 0.6373(4) 0.26889(17) 0.0843(11) Uani 0.475(3) 1 d D . P C 1
N312 N 0.56042(19) 1.0242(4) 0.5492(2) 0.0713(15) Uani 1 1 d . . . . .
N308 N 0.5661(2) 0.7773(4) 0.4400(2) 0.0802(18) Uani 1 1 d . . . . .
N305 N 0.6200(2) -0.0507(4) 0.1408(2) 0.0812(18) Uani 1 1 d D . . . .
N302 N 0.73231(19) 0.1894(4) 0.3166(2) 0.0779(17) Uani 1 1 d . . . . .
N303 N 0.71890(18) 0.0528(4) 0.2772(2) 0.0788(18) Uani 1 1 d . . . . .
N309 N 0.5333(2) 0.6436(4) 0.4181(3) 0.086(2) Uani 1 1 d . . . . .
N304 N 0.68188(19) 0.1803(4) 0.2510(3) 0.0800(18) Uani 1 1 d . . . . .
N310 N 0.5139(2) 0.7330(4) 0.4768(2) 0.0787(18) Uani 1 1 d . . . . .
N311 N 0.4153(3) 0.4862(6) 0.4583(4) 0.115(3) Uani 1 1 d . . . . .
C335 C 0.5239(2) 0.8914(5) 0.5289(3) 0.0722(19) Uani 1 1 d . . . . .
H335 H 0.503379 0.852260 0.533690 0.087 Uiso 1 1 calc R U . . .
C326 C 0.5426(2) 0.7889(5) 0.4693(3) 0.073(2) Uani 1 1 d . . . . .
C334 C 0.5470(2) 0.8719(5) 0.4968(3) 0.0729(19) Uani 1 1 d . . . . .
C327 C 0.4780(3) 0.5992(5) 0.4536(3) 0.083(2) Uani 1 1 d . . . . .
N301 N 0.8256(3) -0.0291(5) 0.4079(4) 0.127(4) Uani 1 1 d D . . . .
C308 C 0.7048(2) 0.2247(5) 0.2843(3) 0.079(2) Uani 1 1 d . . . . .
C336 C 0.5309(2) 0.9686(5) 0.5541(3) 0.0719(18) Uani 1 1 d . . . . .
H336 H 0.514275 0.982856 0.575569 0.086 Uiso 1 1 calc R U . . .
N306 N 0.6863(3) 0.5026(5) 0.2788(4) 0.120(3) Uani 1 1 d D . . . .
C325 C 0.5106(3) 0.6610(5) 0.4495(3) 0.081(2) Uani 1 1 d . . . . .
C309 C 0.6673(2) 0.0431(4) 0.2102(3) 0.074(2) Uani 1 1 d . . . . .
C307 C 0.6909(2) 0.0939(5) 0.2483(3) 0.077(2) Uani 1 1 d . . . . .
C333 C 0.5761(3) 0.9330(6) 0.4897(3) 0.089(2) Uani 1 1 d . . . . .
H333 H 0.592038 0.923753 0.467002 0.106 Uiso 1 1 calc R U . . .
C311 C 0.6495(3) -0.0905(5) 0.1690(3) 0.089(3) Uani 1 1 d . . . . .
H311 H 0.654091 -0.151882 0.165104 0.107 Uiso 1 1 calc R U . . .
C324 C 0.5613(3) 0.7031(6) 0.4151(3) 0.084(2) Uani 1 1 d . . . . .
C316 C 0.6995(3) 0.3221(5) 0.2847(3) 0.084(2) Uani 1 1 d . . . . .
C310 C 0.6734(3) -0.0450(5) 0.2034(3) 0.089(3) Uani 1 1 d . . . . .
H310 H 0.694452 -0.075019 0.222640 0.107 Uiso 1 1 calc R U . . .
C306 C 0.7382(2) 0.1023(4) 0.3115(3) 0.076(2) Uani 1 1 d . . . . .
C331 C 0.4624(3) 0.5945(6) 0.4912(4) 0.093(3) Uani 1 1 d . . . . .
H331 H 0.472660 0.630918 0.516773 0.112 Uiso 1 1 calc R U . . .
N307 N 0.6381(4) 0.6567(6) 0.3217(4) 0.117(3) Uani 1 1 d D . . . .
C321 C 0.5875(3) 0.6870(6) 0.3825(3) 0.092(3) Uani 1 1 d . . . . .
C303 C 0.7682(3) 0.0573(5) 0.3450(3) 0.092(3) Uani 1 1 d . . . . .
C332 C 0.5804(3) 1.0080(6) 0.5178(4) 0.091(2) Uani 1 1 d . . . . .
H332 H 0.599836 1.050317 0.513104 0.109 Uiso 1 1 calc R U . . .
C304 C 0.7923(3) 0.1030(5) 0.3801(3) 0.100(3) Uani 1 1 d . . . . .
H304 H 0.789332 0.164967 0.383869 0.121 Uiso 1 1 calc R U . . .
C330 C 0.4312(3) 0.5368(6) 0.4941(5) 0.110(4) Uani 1 1 d . . . . .
H330 H 0.420981 0.533348 0.521882 0.132 Uiso 1 1 calc R U . . .
C315 C 0.7195(3) 0.3765(6) 0.3162(5) 0.111(4) Uani 1 1 d . . . . .
H315 H 0.738061 0.352538 0.340869 0.133 Uiso 1 1 calc R U . . .
C302 C 0.7742(3) -0.0330(5) 0.3426(4) 0.122(5) Uani 1 1 d . . . . .
H302 H 0.757791 -0.066840 0.319649 0.146 Uiso 1 1 calc R U . . .
C305 C 0.8208(3) 0.0557(6) 0.4093(4) 0.123(5) Uani 1 1 d . . . . .
H305 H 0.838199 0.087927 0.432081 0.147 Uiso 1 1 calc R U . . .
C301 C 0.8034(3) -0.0743(6) 0.3728(5) 0.132(5) Uani 1 1 d . . . . .
H301 H 0.808219 -0.135645 0.369195 0.159 Uiso 1 1 calc R U . . .
C328 C 0.4617(4) 0.5500(9) 0.4147(5) 0.131(4) Uani 1 1 d . . . . .
H328 H 0.470757 0.555693 0.386297 0.157 Uiso 1 1 calc R U . . .
C320 C 0.5799(4) 0.6223(7) 0.3486(4) 0.113(3) Uani 1 1 d . . . . .
H320 H 0.556433 0.587931 0.345536 0.135 Uiso 1 1 calc R U . . .
C322 C 0.6210(5) 0.7373(8) 0.3846(5) 0.130(5) Uani 1 1 d . . . . .
H322 H 0.626504 0.784572 0.405984 0.156 Uiso 1 1 calc R U . . .
C313 C 0.6396(3) 0.0840(5) 0.1777(4) 0.122(4) Uani 1 1 d . . . . .
H313 H 0.636580 0.146593 0.177972 0.146 Uiso 1 1 calc R U . . .
C314 C 0.7134(4) 0.4679(7) 0.3135(6) 0.130(5) Uani 1 1 d . . . . .
H314 H 0.728120 0.505907 0.335795 0.156 Uiso 1 1 calc R U . . .
C319 C 0.6058(5) 0.6085(9) 0.3202(5) 0.128(4) Uani 1 1 d . . . . .
H319 H 0.600635 0.562150 0.298159 0.154 Uiso 1 1 calc R U . . .
C323 C 0.6467(5) 0.7173(8) 0.3546(6) 0.133(5) Uani 1 1 d . . . . .
H323 H 0.671171 0.748022 0.357729 0.160 Uiso 1 1 calc R U . . .
C312 C 0.6169(4) 0.0353(6) 0.1457(5) 0.141(6) Uani 1 1 d . . . . .
H312 H 0.597026 0.065211 0.124794 0.170 Uiso 1 1 calc R U . . .
C318 C 0.6647(5) 0.4496(7) 0.2496(5) 0.149(6) Uani 1 1 d . . . . .
H318 H 0.643905 0.473506 0.227387 0.179 Uiso 1 1 calc R U . . .
C317 C 0.6715(5) 0.3596(7) 0.2507(4) 0.136(5) Uani 1 1 d . . . . .
H317 H 0.656867 0.322752 0.227691 0.164 Uiso 1 1 calc R U . . .
I402 I 0.8836(3) -0.2408(5) 0.4163(5) 0.194(4) Uani 0.4071 1 d D . P B 2
Zn41 Zn 0.8690(4) -0.0969(8) 0.4519(4) 0.158(6) Uani 0.4071 1 d D . P B 2
I401 I 0.84548(17) -0.0817(4) 0.5277(3) 0.189(3) Uani 0.4071 1 d D . P B 2
I306 I 0.6482(3) 0.6756(3) 0.20396(17) 0.248(4) Uani 0.483(3) 1 d D . P C 2
Zn33 Zn 0.6854(3) 0.6407(3) 0.2850(3) 0.155(4) Uani 0.483(3) 1 d D . P C 2
I305 I 0.74817(19) 0.7163(2) 0.3201(3) 0.224(3) Uani 0.483(3) 1 d D . P C 2
I502 I 0.9029(4) -0.2311(8) 0.3937(4) 0.080 Uiso 0.0551 1 d . U P B 3
I501 I 0.8488(4) -0.1266(9) 0.5116(4) 0.080 Uiso 0.0551 1 d . U P B 3
Zn51 Zn 0.8749(12) -0.112(3) 0.4358(12) 0.080 Uiso 0.0551 1 d . U P B 3
I505 I 0.7621(5) 0.6945(13) 0.3523(5) 0.080 Uiso 0.0412(16) 1 d . U P C 3
I506 I 0.6774(4) 0.7053(12) 0.2245(6) 0.080 Uiso 0.0412(16) 1 d . U P C 3
Zn53 Zn 0.7014(12) 0.644(3) 0.3065(13) 0.080 Uiso 0.0412(16) 1 d . U P C 3
C329 C 0.4314(4) 0.4923(9) 0.4201(6) 0.135(5) Uani 1 1 d . . . . .
H329 H 0.421252 0.454437 0.395127 0.162 Uiso 1 1 calc R U . . .
Zn42 Zn 0.5766(2) -0.1232(7) 0.1003(3) 0.106(4) Uani 0.3704 1 d D . P A 2
I403 I 0.6160(2) -0.2344(4) 0.0627(2) 0.144(3) Uani 0.3704 1 d D . P A 2
I404 I 0.52118(18) -0.1522(5) 0.1407(2) 0.156(3) Uani 0.3704 1 d D . P A 2
I503 I 0.6289(5) -0.2199(12) 0.0580(6) 0.080 Uiso 0.056 1 d D U P A 3
I504 I 0.5227(7) -0.1721(13) 0.1486(9) 0.080 Uiso 0.056 1 d D U P A 3
Zn52 Zn 0.5769(8) -0.119(5) 0.0964(16) 0.080 Uiso 0.056 1 d D U P A 3
C809 C 0.5625(17) 0.331(3) 0.2325(13) 0.118(12) Uani 0.1707 1 d D U P . .
H80A H 0.536990 0.349160 0.240944 0.141 Uiso 0.1707 1 calc R U P . .
H80B H 0.584217 0.356893 0.255314 0.141 Uiso 0.1707 1 calc R U P . .
C808 C 0.5659(15) 0.229(3) 0.2323(15) 0.116(13) Uani 0.1707 1 d D U P . .
H80C H 0.591339 0.211962 0.223494 0.139 Uiso 0.1707 1 calc R U P . .
H80D H 0.565432 0.206046 0.263436 0.139 Uiso 0.1707 1 calc R U P . .
C807 C 0.5313(16) 0.190(3) 0.1980(16) 0.121(13) Uani 0.1707 1 d D U P . .
H80E H 0.533398 0.124180 0.198302 0.146 Uiso 0.1707 1 calc R U P . .
H80F H 0.505908 0.205968 0.207137 0.146 Uiso 0.1707 1 calc R U P . .
C812 C 0.5321(15) 0.224(2) 0.1493(14) 0.107(11) Uani 0.1707 1 d D U P . .
H81A H 0.556292 0.202945 0.138917 0.128 Uiso 0.1707 1 calc R U P . .
H81B H 0.508863 0.201132 0.127785 0.128 Uiso 0.1707 1 calc R U P . .
C811 C 0.5313(12) 0.326(2) 0.1487(14) 0.098(11) Uani 0.1707 1 d D U P . .
H81C H 0.505564 0.346947 0.155287 0.117 Uiso 0.1707 1 calc R U P . .
H81D H 0.533760 0.347298 0.117641 0.117 Uiso 0.1707 1 calc R U P . .
C810 C 0.5650(13) 0.366(2) 0.1842(15) 0.103(11) Uani 0.1707 1 d D U P . .
H81E H 0.590864 0.349411 0.176301 0.124 Uiso 0.1707 1 calc R U P . .
H81F H 0.562956 0.431364 0.183732 0.124 Uiso 0.1707 1 calc R U P . .
C801 C 0.6331(8) -0.065(2) 0.3075(11) 0.095(8) Uani 0.2298 1 d D U P . .
H80G H 0.657301 -0.056352 0.294245 0.115 Uiso 0.2298 1 calc R U P . .
H80H H 0.638784 -0.111361 0.331505 0.115 Uiso 0.2298 1 calc R U P . .
C806 C 0.5999(10) -0.098(3) 0.2698(12) 0.109(9) Uani 0.2298 1 d D U P . .
H80I H 0.606252 -0.158361 0.260664 0.131 Uiso 0.2298 1 calc R U P . .
H80J H 0.598586 -0.058923 0.242560 0.131 Uiso 0.2298 1 calc R U P . .
C805 C 0.5593(10) -0.099(3) 0.2843(16) 0.127(11) Uani 0.2298 1 d D U P . .
H80K H 0.558787 -0.145257 0.307769 0.153 Uiso 0.2298 1 calc R U P . .
H80L H 0.538604 -0.112491 0.257456 0.153 Uiso 0.2298 1 calc R U P . .
C804 C 0.5510(9) -0.008(2) 0.3041(16) 0.125(11) Uani 0.2298 1 d D U P . .
H80M H 0.524497 -0.007832 0.312842 0.149 Uiso 0.2298 1 calc R U P . .
H80N H 0.551663 0.038960 0.280857 0.149 Uiso 0.2298 1 calc R U P . .
C803 C 0.5832(11) 0.010(3) 0.3467(14) 0.143(12) Uani 0.2298 1 d D U P . .
H80P H 0.584845 -0.040816 0.368367 0.171 Uiso 0.2298 1 calc R U P . .
H80O H 0.576771 0.063882 0.362776 0.171 Uiso 0.2298 1 calc R U P . .
C802 C 0.6229(10) 0.021(3) 0.3295(17) 0.133(11) Uani 0.2298 1 d D U P . .
H80Q H 0.620614 0.070058 0.306776 0.160 Uiso 0.2298 1 calc R U P . .
H80R H 0.644149 0.036719 0.355601 0.160 Uiso 0.2298 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0 0.0443
1 0 0 0.0681
1 -1 0 0.0649
1 1 0 0.0939
0 0 1 0.0210
0 0 -1 0.0380
-1 0 1 0.0198
1 0 -1 0.0559
2 0 1 0.0587
-2 0 -1 0.0484
2 1 -2 0.0835
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
I303 Zn32 I304 127.2(2) . . ?
N312 Zn32 I303 108.3(3) 6_565 . ?
N312 Zn32 I304 106.9(3) 6_565 . ?
N312 Zn32 N305 96.9(3) 6_565 . ?
N305 Zn32 I303 111.3(3) . . ?
N305 Zn32 I304 102.1(3) . . ?
I302 Zn31 I301 129.2(5) . . ?
N311 Zn31 I302 102.8(5) 3_545 . ?
N311 Zn31 I301 110.1(6) 3_545 . ?
N301 Zn31 I302 102.8(5) . . ?
N301 Zn31 I301 108.5(5) . . ?
N301 Zn31 N311 99.4(5) . 3_545 ?
I405 Zn43 I406 123.1(3) . . ?
N306 Zn43 I406 109.7(4) . . ?
N306 Zn43 I405 108.3(4) . . ?
N307 Zn43 I406 110.4(4) . . ?
N307 Zn43 I405 101.8(4) . . ?
N307 Zn43 N306 101.3(5) . . ?
Zn32 N312 Zn42 5.9(3) 6_566 6_566 ?
C336 N312 Zn32 123.6(6) . 6_566 ?
C336 N312 Zn42 117.8(6) . 6_566 ?
C336 N312 Zn52 119.5(9) . 6_566 ?
C332 N312 Zn32 117.5(6) . 6_566 ?
C332 N312 C336 118.4(7) . . ?
C332 N312 Zn42 123.2(6) . 6_566 ?
C332 N312 Zn52 121.5(9) . 6_566 ?
C326 N308 C324 116.8(8) . . ?
C311 N305 Zn32 120.2(5) . . ?
C311 N305 Zn42 121.0(6) . . ?
C311 N305 Zn52 123(2) . . ?
C312 N305 Zn32 123.4(5) . . ?
C312 N305 C311 116.3(7) . . ?
C312 N305 Zn42 121.8(6) . . ?
C312 N305 Zn52 120(2) . . ?
C308 N302 C306 114.4(6) . . ?
C307 N303 C306 115.7(6) . . ?
C324 N309 C325 115.5(7) . . ?
C308 N304 C307 114.9(6) . . ?
C326 N310 C325 113.3(8) . . ?
C330 N311 Zn31 117.6(11) . 3_455 ?
C330 N311 Zn41 129.2(12) . 3_455 ?
C330 N311 Zn51 145.1(14) . 3_455 ?
C330 N311 C329 117.2(10) . . ?
C329 N311 Zn31 124.8(8) . 3_455 ?
C329 N311 Zn41 113.7(9) . 3_455 ?
C329 N311 Zn51 97.6(11) . 3_455 ?
C334 C335 H335 120.3 . . ?
C334 C335 C336 119.4(7) . . ?
C336 C335 H335 120.3 . . ?
N308 C326 N310 125.9(7) . . ?
N308 C326 C334 117.7(7) . . ?
N310 C326 C334 116.3(8) . . ?
C335 C334 C326 123.1(7) . . ?
C335 C334 C333 118.5(7) . . ?
C333 C334 C326 118.4(8) . . ?
C331 C327 C325 122.0(8) . . ?
C331 C327 C328 120.1(10) . . ?
C328 C327 C325 117.7(11) . . ?
C305 N301 Zn31 116.0(7) . . ?
C305 N301 C301 117.8(8) . . ?
C305 N301 Zn41 123.4(7) . . ?
C305 N301 Zn51 131.2(12) . . ?
C301 N301 Zn31 126.0(7) . . ?
C301 N301 Zn41 118.5(8) . . ?
C301 N301 Zn51 107.4(12) . . ?
N302 C308 C316 117.7(7) . . ?
N304 C308 N302 125.6(6) . . ?
N304 C308 C316 116.6(7) . . ?
N312 C336 C335 121.9(8) . . ?
N312 C336 H336 119.1 . . ?
C335 C336 H336 119.1 . . ?
C314 N306 Zn43 127.3(8) . . ?
C314 N306 Zn33 109.7(8) . . ?
C314 N306 Zn53 90.5(12) . . ?
C318 N306 Zn43 112.8(8) . . ?
C318 N306 C314 119.6(9) . . ?
C318 N306 Zn33 130.5(9) . . ?
C318 N306 Zn53 149.8(13) . . ?
N309 C325 N310 125.2(8) . . ?
N309 C325 C327 118.3(7) . . ?
N310 C325 C327 116.5(10) . . ?
C310 C309 C307 122.5(6) . . ?
C310 C309 C313 116.1(7) . . ?
C313 C309 C307 121.2(6) . . ?
N303 C307 N304 124.3(7) . . ?
N303 C307 C309 119.1(6) . . ?
N304 C307 C309 116.6(6) . . ?
C334 C333 H333 121.7 . . ?
C332 C333 C334 116.6(9) . . ?
C332 C333 H333 121.7 . . ?
N305 C311 H311 119.2 . . ?
N305 C311 C310 121.7(7) . . ?
C310 C311 H311 119.2 . . ?
N308 C324 C321 118.5(9) . . ?
N309 C324 N308 123.3(10) . . ?
N309 C324 C321 118.2(8) . . ?
C315 C316 C308 124.4(8) . . ?
C315 C316 C317 117.5(8) . . ?
C317 C316 C308 118.1(8) . . ?
C309 C310 C311 120.5(7) . . ?
C309 C310 H310 119.7 . . ?
C311 C310 H310 119.7 . . ?
N302 C306 C303 118.6(7) . . ?
N303 C306 N302 124.7(6) . . ?
N303 C306 C303 116.7(6) . . ?
C327 C331 H331 119.4 . . ?
C327 C331 C330 121.1(10) . . ?
C330 C331 H331 119.4 . . ?
C319 N307 Zn43 116.5(9) . . ?
C319 N307 C323 118.6(12) . . ?
C319 N307 Zn33 129.4(9) . . ?
C319 N307 Zn53 139.7(14) . . ?
C323 N307 Zn43 124.8(10) . . ?
C323 N307 Zn33 111.2(10) . . ?
C323 N307 Zn53 96.1(14) . . ?
C320 C321 C324 122.6(11) . . ?
C322 C321 C324 119.4(9) . . ?
C322 C321 C320 118.0(11) . . ?
C304 C303 C306 122.0(7) . . ?
C302 C303 C306 121.0(7) . . ?
C302 C303 C304 117.0(7) . . ?
N312 C332 C333 125.1(8) . . ?
N312 C332 H332 117.5 . . ?
C333 C332 H332 117.5 . . ?
C303 C304 H304 120.9 . . ?
C305 C304 C303 118.2(8) . . ?
C305 C304 H304 120.9 . . ?
N311 C330 C331 120.9(13) . . ?
N311 C330 H330 119.5 . . ?
C331 C330 H330 119.5 . . ?
C316 C315 H315 119.6 . . ?
C316 C315 C314 120.8(11) . . ?
C314 C315 H315 119.6 . . ?
C303 C302 H302 119.6 . . ?
C301 C302 C303 120.9(8) . . ?
C301 C302 H302 119.6 . . ?
N301 C305 C304 124.7(8) . . ?
N301 C305 H305 117.6 . . ?
C304 C305 H305 117.6 . . ?
N301 C301 C302 121.1(9) . . ?
N301 C301 H301 119.4 . . ?
C302 C301 H301 119.4 . . ?
C327 C328 H328 122.1 . . ?
C329 C328 C327 115.8(14) . . ?
C329 C328 H328 122.1 . . ?
C321 C320 H320 120.0 . . ?
C319 C320 C321 120.1(13) . . ?
C319 C320 H320 120.0 . . ?
C321 C322 H322 120.9 . . ?
C321 C322 C323 118.2(11) . . ?
C323 C322 H322 120.9 . . ?
C309 C313 H313 120.2 . . ?
C312 C313 C309 119.5(7) . . ?
C312 C313 H313 120.2 . . ?
N306 C314 C315 120.0(11) . . ?
N306 C314 H314 120.0 . . ?
C315 C314 H314 120.0 . . ?
N307 C319 C320 122.5(12) . . ?
N307 C319 H319 118.8 . . ?
C320 C319 H319 118.8 . . ?
N307 C323 C322 122.2(13) . . ?
N307 C323 H323 118.9 . . ?
C322 C323 H323 118.9 . . ?
N305 C312 C313 125.1(8) . . ?
N305 C312 H312 117.4 . . ?
C313 C312 H312 117.4 . . ?
N306 C318 H318 119.6 . . ?
N306 C318 C317 120.8(12) . . ?
C317 C318 H318 119.6 . . ?
C316 C317 H317 119.5 . . ?
C318 C317 C316 120.9(11) . . ?
C318 C317 H317 119.5 . . ?
N311 Zn41 N301 102.8(6) 3_545 . ?
N311 Zn41 I402 111.5(7) 3_545 . ?
N311 Zn41 I401 103.6(7) 3_545 . ?
N301 Zn41 I402 109.8(6) . . ?
N301 Zn41 I401 101.9(6) . . ?
I402 Zn41 I401 124.9(7) . . ?
N306 Zn33 N307 100.5(5) . . ?
N306 Zn33 I306 97.8(4) . . ?
N306 Zn33 I305 117.7(5) . . ?
N307 Zn33 I306 99.0(4) . . ?
N307 Zn33 I305 114.7(4) . . ?
I305 Zn33 I306 123.1(3) . . ?
N311 Zn51 N301 98.4(17) 3_545 . ?
N311 Zn51 I502 112.6(16) 3_545 . ?
N311 Zn51 I501 95.8(14) 3_545 . ?
N301 Zn51 I502 125.3(17) . . ?
N301 Zn51 I501 90.7(13) . . ?
I502 Zn51 I501 127.1(17) . . ?
N306 Zn53 I505 128(2) . . ?
N306 Zn53 I506 89.1(13) . . ?
N307 Zn53 N306 89.2(15) . . ?
N307 Zn53 I505 128.2(19) . . ?
N307 Zn53 I506 89.9(14) . . ?
I505 Zn53 I506 120.9(18) . . ?
N311 C329 C328 124.7(11) . . ?
N311 C329 H329 117.7 . . ?
C328 C329 H329 117.7 . . ?
N312 Zn42 I403 104.1(4) 6_565 . ?
N312 Zn42 I404 110.1(5) 6_565 . ?
N305 Zn42 N312 96.4(5) . 6_565 ?
N305 Zn42 I403 102.8(4) . . ?
N305 Zn42 I404 110.8(5) . . ?
I404 Zn42 I403 128.0(5) . . ?
N312 Zn52 N305 100(3) 6_565 . ?
N312 Zn52 I503 103.3(15) 6_565 . ?
N312 Zn52 I504 117.8(19) 6_565 . ?
N305 Zn52 I503 95.4(12) . . ?
N305 Zn52 I504 105.5(14) . . ?
I504 Zn52 I503 129(3) . . ?
H80A C809 H80B 108.4 . . ?
C808 C809 H80A 110.0 . . ?
C808 C809 H80B 110.0 . . ?
C810 C809 H80A 110.0 . . ?
C810 C809 H80B 110.0 . . ?
C810 C809 C808 108(2) . . ?
C809 C808 H80C 109.7 . . ?
C809 C808 H80D 109.7 . . ?
H80C C808 H80D 108.2 . . ?
C807 C808 C809 109.9(19) . . ?
C807 C808 H80C 109.7 . . ?
C807 C808 H80D 109.7 . . ?
C808 C807 H80E 109.6 . . ?
C808 C807 H80F 109.6 . . ?
H80E C807 H80F 108.1 . . ?
C812 C807 C808 110.2(19) . . ?
C812 C807 H80E 109.6 . . ?
C812 C807 H80F 109.6 . . ?
C807 C812 H81A 109.6 . . ?
C807 C812 H81B 109.6 . . ?
H81A C812 H81B 108.1 . . ?
C811 C812 C807 110.3(18) . . ?
C811 C812 H81A 109.6 . . ?
C811 C812 H81B 109.6 . . ?
C812 C811 H81C 109.2 . . ?
C812 C811 H81D 109.2 . . ?
C812 C811 C810 111.9(18) . . ?
H81C C811 H81D 107.9 . . ?
C810 C811 H81C 109.2 . . ?
C810 C811 H81D 109.2 . . ?
C809 C810 C811 110.0(18) . . ?
C809 C810 H81E 109.7 . . ?
C809 C810 H81F 109.7 . . ?
C811 C810 H81E 109.7 . . ?
C811 C810 H81F 109.7 . . ?
H81E C810 H81F 108.2 . . ?
H80G C801 H80H 107.8 . . ?
C806 C801 H80G 109.0 . . ?
C806 C801 H80H 109.0 . . ?
C806 C801 C802 112.9(19) . . ?
C802 C801 H80G 109.0 . . ?
C802 C801 H80H 109.0 . . ?
C801 C806 H80I 108.9 . . ?
C801 C806 H80J 108.9 . . ?
C801 C806 C805 113.3(17) . . ?
H80I C806 H80J 107.7 . . ?
C805 C806 H80I 108.9 . . ?
C805 C806 H80J 108.9 . . ?
C806 C805 H80K 109.7 . . ?
C806 C805 H80L 109.7 . . ?
C806 C805 C804 109.8(17) . . ?
H80K C805 H80L 108.2 . . ?
C804 C805 H80K 109.7 . . ?
C804 C805 H80L 109.7 . . ?
C805 C804 H80M 110.1 . . ?
C805 C804 H80N 110.1 . . ?
C805 C804 C803 108.1(18) . . ?
H80M C804 H80N 108.4 . . ?
C803 C804 H80M 110.1 . . ?
C803 C804 H80N 110.1 . . ?
C804 C803 H80P 110.3 . . ?
C804 C803 H80O 110.3 . . ?
C804 C803 C802 107.1(18) . . ?
H80P C803 H80O 108.5 . . ?
C802 C803 H80P 110.3 . . ?
C802 C803 H80O 110.3 . . ?
C801 C802 C803 108.9(17) . . ?
C801 C802 H80Q 109.9 . . ?
C801 C802 H80R 109.9 . . ?
C803 C802 H80Q 109.9 . . ?
C803 C802 H80R 109.9 . . ?
H80Q C802 H80R 108.3 . . ?
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
I303 Zn32 2.520(5) . ?
I304 Zn32 2.531(5) . ?
I302 Zn31 2.532(9) . ?
I406 Zn43 2.531(5) . ?
Zn32 N312 2.064(9) 6_565 ?
Zn32 N305 2.099(8) . ?
I405 Zn43 2.522(5) . ?
I301 Zn31 2.570(9) . ?
Zn31 N311 2.107(14) 3_545 ?
Zn31 N301 2.069(10) . ?
Zn43 N306 2.117(10) . ?
Zn43 N307 2.077(12) . ?
N312 C336 1.345(10) . ?
N312 C332 1.274(12) . ?
N312 Zn42 2.128(13) 6_566 ?
N312 Zn52 2.01(8) 6_566 ?
N308 C326 1.299(11) . ?
N308 C324 1.334(11) . ?
N305 C311 1.335(9) . ?
N305 C312 1.311(11) . ?
N305 Zn42 2.053(10) . ?
N305 Zn52 2.070(18) . ?
N302 C308 1.329(10) . ?
N302 C306 1.343(9) . ?
N303 C307 1.321(9) . ?
N303 C306 1.336(10) . ?
N309 C325 1.342(13) . ?
N309 C324 1.332(12) . ?
N304 C308 1.326(10) . ?
N304 C307 1.346(9) . ?
N310 C326 1.344(11) . ?
N310 C325 1.345(10) . ?
N311 C330 1.341(15) . ?
N311 Zn41 2.008(17) 3_455 ?
N311 Zn51 2.06(4) 3_455 ?
N311 C329 1.344(19) . ?
C335 H335 0.9500 . ?
C335 C334 1.372(12) . ?
C335 C336 1.381(11) . ?
C326 C334 1.487(11) . ?
C334 C333 1.404(12) . ?
C327 C325 1.478(13) . ?
C327 C331 1.320(14) . ?
C327 C328 1.402(14) . ?
N301 C305 1.292(13) . ?
N301 C301 1.355(13) . ?
N301 Zn41 2.067(12) . ?
N301 Zn51 2.15(4) . ?
C308 C316 1.482(10) . ?
C336 H336 0.9500 . ?
N306 C314 1.358(18) . ?
N306 C318 1.308(16) . ?
N306 Zn33 2.093(9) . ?
N306 Zn53 2.31(5) . ?
C309 C307 1.479(10) . ?
C309 C310 1.367(11) . ?
C309 C313 1.373(11) . ?
C333 H333 0.9500 . ?
C333 C332 1.397(12) . ?
C311 H311 0.9500 . ?
C311 C310 1.373(11) . ?
C324 C321 1.453(14) . ?
C316 C315 1.337(14) . ?
C316 C317 1.380(14) . ?
C310 H310 0.9500 . ?
C306 C303 1.464(10) . ?
C331 H331 0.9500 . ?
C331 C330 1.396(14) . ?
N307 C319 1.320(17) . ?
N307 C323 1.330(17) . ?
N307 Zn33 2.123(12) . ?
N307 Zn53 2.31(4) . ?
C321 C320 1.389(14) . ?
C321 C322 1.369(16) . ?
C303 C304 1.390(11) . ?
C303 C302 1.381(12) . ?
C332 H332 0.9500 . ?
C304 H304 0.9500 . ?
C304 C305 1.383(12) . ?
C330 H330 0.9500 . ?
C315 H315 0.9500 . ?
C315 C314 1.396(15) . ?
C302 H302 0.9500 . ?
C302 C301 1.370(12) . ?
C305 H305 0.9500 . ?
C301 H301 0.9500 . ?
C328 H328 0.9500 . ?
C328 C329 1.39(2) . ?
C320 H320 0.9500 . ?
C320 C319 1.344(18) . ?
C322 H322 0.9500 . ?
C322 C323 1.392(19) . ?
C313 H313 0.9500 . ?
C313 C312 1.334(12) . ?
C314 H314 0.9500 . ?
C319 H319 0.9500 . ?
C323 H323 0.9500 . ?
C312 H312 0.9500 . ?
C318 H318 0.9500 . ?
C318 C317 1.379(14) . ?
C317 H317 0.9500 . ?
I402 Zn41 2.503(11) . ?
Zn41 I401 2.524(13) . ?
I306 Zn33 2.561(9) . ?
Zn33 I305 2.496(9) . ?
I502 Zn51 2.48(4) . ?
I501 Zn51 2.57(3) . ?
I505 Zn53 2.40(4) . ?
I506 Zn53 2.59(4) . ?
C329 H329 0.9500 . ?
Zn42 I403 2.535(10) . ?
Zn42 I404 2.460(10) . ?
I503 Zn52 2.74(4) . ?
I504 Zn52 2.74(4) . ?
C809 H80A 0.9900 . ?
C809 H80B 0.9900 . ?
C809 C808 1.544(13) . ?
C809 C810 1.537(13) . ?
C808 H80C 0.9900 . ?
C808 H80D 0.9900 . ?
C808 C807 1.540(13) . ?
C807 H80E 0.9900 . ?
C807 H80F 0.9900 . ?
C807 C812 1.537(13) . ?
C812 H81A 0.9900 . ?
C812 H81B 0.9900 . ?
C812 C811 1.537(13) . ?
C811 H81C 0.9900 . ?
C811 H81D 0.9900 . ?
C811 C810 1.540(13) . ?
C810 H81E 0.9900 . ?
C810 H81F 0.9900 . ?
C801 H80G 0.9900 . ?
C801 H80H 0.9900 . ?
C801 C806 1.525(13) . ?
C801 C802 1.528(13) . ?
C806 H80I 0.9900 . ?
C806 H80J 0.9900 . ?
C806 C805 1.528(13) . ?
C805 H80K 0.9900 . ?
C805 H80L 0.9900 . ?
C805 C804 1.536(13) . ?
C804 H80M 0.9900 . ?
C804 H80N 0.9900 . ?
C804 C803 1.543(13) . ?
C803 H80P 0.9900 . ?
C803 H80O 0.9900 . ?
C803 C802 1.550(13) . ?
C802 H80Q 0.9900 . ?
C802 H80R 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn32 N312 C336 C335 -166.8(5) 6_566 . . . ?
Zn32 N312 C332 C333 167.9(8) 6_566 . . . ?
Zn32 N305 C311 C310 -172.1(8) . . . . ?
Zn32 N305 C312 C313 173.3(13) . . . . ?
Zn31 N311 C330 C331 -171.4(7) 3_455 . . . ?
Zn31 N311 C329 C328 168.9(11) 3_455 . . . ?
Zn31 N301 C305 C304 -168.9(11) . . . . ?
Zn31 N301 C301 C302 168.0(12) . . . . ?
Zn43 N306 C314 C315 176.8(10) . . . . ?
Zn43 N306 C318 C317 179.3(14) . . . . ?
Zn43 N307 C319 C320 -171.2(11) . . . . ?
Zn43 N307 C323 C322 169.2(11) . . . . ?
N308 C326 C334 C335 -179.9(6) . . . . ?
N308 C326 C334 C333 0.0(10) . . . . ?
N308 C324 C321 C320 -166.2(9) . . . . ?
N308 C324 C321 C322 13.3(14) . . . . ?
N305 C311 C310 C309 0.8(17) . . . . ?
N302 C308 C316 C315 -2.5(16) . . . . ?
N302 C308 C316 C317 178.7(11) . . . . ?
N302 C306 C303 C304 -4.2(15) . . . . ?
N302 C306 C303 C302 176.9(11) . . . . ?
N303 C306 C303 C304 174.9(10) . . . . ?
N303 C306 C303 C302 -4.0(16) . . . . ?
N309 C324 C321 C320 12.8(13) . . . . ?
N309 C324 C321 C322 -167.6(10) . . . . ?
N304 C308 C316 C315 178.5(11) . . . . ?
N304 C308 C316 C317 -0.4(15) . . . . ?
N310 C326 C334 C335 1.1(10) . . . . ?
N310 C326 C334 C333 -179.0(7) . . . . ?
C335 C334 C333 C332 2.8(12) . . . . ?
C326 N308 C324 N309 2.1(11) . . . . ?
C326 N308 C324 C321 -178.9(7) . . . . ?
C326 N310 C325 N309 0.7(10) . . . . ?
C326 N310 C325 C327 -176.2(6) . . . . ?
C326 C334 C333 C332 -177.1(8) . . . . ?
C334 C335 C336 N312 -2.0(10) . . . . ?
C334 C333 C332 N312 0.7(15) . . . . ?
C327 C331 C330 N311 -1.8(14) . . . . ?
C327 C328 C329 N311 5(2) . . . . ?
C308 N302 C306 N303 0.3(13) . . . . ?
C308 N302 C306 C303 179.4(9) . . . . ?
C308 N304 C307 N303 3.3(14) . . . . ?
C308 N304 C307 C309 -177.1(8) . . . . ?
C308 C316 C315 C314 178.4(11) . . . . ?
C308 C316 C317 C318 178.8(15) . . . . ?
C336 N312 C332 C333 -4.8(14) . . . . ?
C336 C335 C334 C326 177.7(6) . . . . ?
C336 C335 C334 C333 -2.1(11) . . . . ?
N306 C318 C317 C316 5(3) . . . . ?
C325 N309 C324 N308 -2.6(11) . . . . ?
C325 N309 C324 C321 178.4(7) . . . . ?
C325 N310 C326 N308 -1.3(10) . . . . ?
C325 N310 C326 C334 177.6(6) . . . . ?
C325 C327 C331 C330 178.8(8) . . . . ?
C325 C327 C328 C329 179.5(11) . . . . ?
C309 C313 C312 N305 -4(3) . . . . ?
C307 N303 C306 N302 -3.4(13) . . . . ?
C307 N303 C306 C303 177.5(9) . . . . ?
C307 N304 C308 N302 -7.0(14) . . . . ?
C307 N304 C308 C316 171.9(8) . . . . ?
C307 C309 C310 C311 176.8(10) . . . . ?
C307 C309 C313 C312 -175.4(13) . . . . ?
C311 N305 C312 C313 -4(2) . . . . ?
C324 N308 C326 N310 -0.1(11) . . . . ?
C324 N308 C326 C334 -178.9(6) . . . . ?
C324 N309 C325 N310 1.0(10) . . . . ?
C324 N309 C325 C327 178.0(6) . . . . ?
C324 C321 C320 C319 -178.1(11) . . . . ?
C324 C321 C322 C323 176.6(12) . . . . ?
C316 C315 C314 N306 1(2) . . . . ?
C310 C309 C307 N303 -0.6(14) . . . . ?
C310 C309 C307 N304 179.8(9) . . . . ?
C310 C309 C313 C312 9(2) . . . . ?
C306 N302 C308 N304 5.3(14) . . . . ?
C306 N302 C308 C316 -173.7(8) . . . . ?
C306 N303 C307 N304 1.5(14) . . . . ?
C306 N303 C307 C309 -178.1(8) . . . . ?
C306 C303 C304 C305 -177.8(11) . . . . ?
C306 C303 C302 C301 177.2(13) . . . . ?
C331 C327 C325 N309 158.7(8) . . . . ?
C331 C327 C325 N310 -24.1(11) . . . . ?
C331 C327 C328 C329 -5.4(17) . . . . ?
C321 C320 C319 N307 -3(2) . . . . ?
C321 C322 C323 N307 6(2) . . . . ?
C303 C304 C305 N301 -4(2) . . . . ?
C303 C302 C301 N301 4(2) . . . . ?
C332 N312 C336 C335 5.5(11) . . . . ?
C304 C303 C302 C301 -2(2) . . . . ?
C330 N311 C329 C328 -3(2) . . . . ?
C315 C316 C317 C318 0(2) . . . . ?
C302 C303 C304 C305 1.1(18) . . . . ?
C305 N301 C301 C302 -6(2) . . . . ?
C301 N301 C305 C304 6(2) . . . . ?
C328 C327 C325 N309 -26.3(12) . . . . ?
C328 C327 C325 N310 150.9(9) . . . . ?
C328 C327 C331 C330 4.0(14) . . . . ?
C320 C321 C322 C323 -4(2) . . . . ?
C322 C321 C320 C319 2.4(18) . . . . ?
C313 C309 C307 N303 -175.9(11) . . . . ?
C313 C309 C307 N304 4.5(15) . . . . ?
C313 C309 C310 C311 -7.7(16) . . . . ?
C314 N306 C318 C317 -7(3) . . . . ?
C319 N307 C323 C322 -6(2) . . . . ?
C323 N307 C319 C320 5(2) . . . . ?
C312 N305 C311 C310 4.8(17) . . . . ?
C318 N306 C314 C315 4(2) . . . . ?
C317 C316 C315 C314 -2.8(19) . . . . ?
Zn41 N311 C330 C331 -176.6(8) 3_455 . . . ?
Zn41 N311 C329 C328 175.0(13) 3_455 . . . ?
Zn41 N301 C305 C304 179.4(12) . . . . ?
Zn41 N301 C301 C302 179.9(13) . . . . ?
Zn33 N306 C314 C315 -179.5(11) . . . . ?
Zn33 N306 C318 C317 177.2(13) . . . . ?
Zn33 N307 C319 C320 174.0(10) . . . . ?
Zn33 N307 C323 C322 -177.5(12) . . . . ?
Zn51 N311 C330 C331 175(2) 3_455 . . . ?
Zn51 N311 C329 C328 -179.9(18) 3_455 . . . ?
Zn51 N301 C305 C304 161.6(15) . . . . ?
Zn51 N301 C301 C302 -167.4(16) . . . . ?
Zn53 N306 C314 C315 -179.3(16) . . . . ?
Zn53 N306 C318 C317 179(2) . . . . ?
Zn53 N307 C319 C320 150.8(18) . . . . ?
Zn53 N307 C323 C322 -165.0(17) . . . . ?
C329 N311 C330 C331 1.3(15) . . . . ?
Zn42 N312 C336 C335 -165.7(6) 6_566 . . . ?
Zn42 N312 C332 C333 165.8(8) 6_566 . . . ?
Zn42 N305 C311 C310 -165.1(9) . . . . ?
Zn42 N305 C312 C313 166.3(14) . . . . ?
Zn52 N312 C336 C335 -165.7(9) 6_566 . . . ?
Zn52 N312 C332 C333 166.2(11) 6_566 . . . ?
Zn52 N305 C311 C310 -168.5(13) . . . . ?
Zn52 N305 C312 C313 170.1(18) . . . . ?
C809 C808 C807 C812 60(4) . . . . ?
C808 C809 C810 C811 59(4) . . . . ?
C808 C807 C812 C811 -56(4) . . . . ?
C807 C812 C811 C810 55(4) . . . . ?
C812 C811 C810 C809 -57(4) . . . . ?
C810 C809 C808 C807 -62(4) . . . . ?
C801 C806 C805 C804 52(4) . . . . ?
C806 C801 C802 C803 54(4) . . . . ?
C806 C805 C804 C803 -61(4) . . . . ?
C805 C804 C803 C802 67(3) . . . . ?
C804 C803 C802 C801 -63(4) . . . . ?
C802 C801 C806 C805 -49(4) . . . . ?
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 -0.0005 0.0005 -0.0012 0.0394 -0.0229
1.0009 0.0005 -0.0005 0.0012 -0.0394 0.0229
1.0013 -0.9994 0.0006 0.0036 0.0118 0.1111
1.0005 1.0003 -0.0017 -0.0012 -0.0907 -0.0653
0.0006 0.0006 0.9994 0.0523 -0.0076 0.0029
-0.0006 -0.0006 -0.9994 -0.0523 0.0076 -0.0029
-1.0003 0.0001 0.9999 0.0511 0.0319 -0.0200
1.0003 -0.0001 -0.9999 -0.0511 -0.0319 0.0200
2.0024 0.0016 0.9984 0.0547 -0.0864 0.0487
-2.0024 -0.0016 -0.9984 -0.0547 0.0864 -0.0487
2.0003 0.9996 -2.0010 -0.1046 -0.1150 -0.0483
