#------------------------------------------------------------------------------
#$Date: 2022-03-30 12:08:23 +0300 (Wed, 30 Mar 2022) $
#$Revision: 274120 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/49/8104957.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8104957
loop_
_publ_author_name
'Eigner, Václav'
_publ_section_title
;
 Redetermination of the crystal structure of the crystal sponge the
 poly[tetrakis(μ3-2,4,6-tris(pyridin-4-yl)-1,3,5-triazine)-dodecaiodidohexazinc(II)
 nitrobenzene solvate], C72H48I12N24Zn6⋅10(C6H5NO2)
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              45
_journal_page_last               49
_journal_paper_doi               10.1515/ncrs-2021-0367
_journal_volume                  237
_journal_year                    2022
_chemical_compound_source        .
_chemical_formula_moiety         'C72 H48 I12 N24 Zn6, 10(C6 H5 N O2)'
_chemical_formula_sum            'C132 H98 I12 N34 O20 Zn6'
_chemical_formula_weight         4395.60
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 101.9033(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.97800(15)
_cell_length_b                   15.02541(6)
_cell_length_c                   30.13247(12)
_cell_measurement_reflns_used    130332
_cell_measurement_temperature    95
_cell_measurement_theta_max      74.04
_cell_measurement_theta_min      2.62
_cell_volume                     15495.86(11)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2020) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2020)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2020) 
;
_computing_molecular_graphics    'Diamond 3.0 (Brandenburg, 1999)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      95
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_unetI/netI     0.060
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            268201
_diffrn_reflns_theta_full        72.780
_diffrn_reflns_theta_max         74.265
_diffrn_reflns_theta_min         2.582
_diffrn_standards_decay_%        .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.394
_exptl_absorpt_correction_T_max  0.21
_exptl_absorpt_correction_T_min  0.03
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
 Gaussian Integration (Busing and Levy, 1957) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8416.050
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.076
_refine_diff_density_max         2.99
_refine_diff_density_min         -2.07
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0768
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1857
_refine_ls_number_reflns         31400
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.0026952
_refine_ls_shift/su_mean         0.0000468
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² +*****P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1329
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1329
_reflns_limit_h_max              42
_reflns_limit_h_min              -43
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              37
_reflns_limit_l_min              0
_reflns_number_gt                30257
_reflns_number_total             31402
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.16
_oxford_diffrn_Wilson_scale      1.79
_oxford_refine_ls_r_factor_ref   0.0515
_oxford_refine_ls_scale          0.7790(10)
_oxford_reflns_number_all        31400
_cod_data_source_file            suppl_j_ncrs-2021-0367_suppl.cif
_cod_data_source_block           FujiMOF.P21c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               8104957
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_oxford_refine_ls_r_factor_all   0.0515
_oxford_refine_ls_wr_factor_all  0.1329
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Zn1 Zn 0.91298(2) 0.14033(5) 0.26527(3) 0.0187 1.0000 Uani . . . . . .
I2 I 0.973586(12) 0.04184(3) 0.288425(14) 0.0242 1.0000 Uani . . . . . .
I3 I 0.867226(13) 0.12167(3) 0.188376(14) 0.0266 1.0000 Uani . . . . . .
Zn4 Zn 0.61592(3) 0.32508(6) 0.46251(3) 0.0246 1.0000 Uani . . . . . .
I5 I 0.627886(14) 0.47197(3) 0.424449(17) 0.0337 1.0000 Uani . . . . . .
I6 I 0.600615(14) 0.30765(4) 0.540701(15) 0.0342 1.0000 Uani . . . . . .
Zn7 Zn 0.33546(3) 0.35761(6) 0.09556(3) 0.0253 1.0000 Uani . . . . . .
I8 I 0.367867(17) 0.47845(3) 0.057323(18) 0.0410 1.0000 Uani . . . . . .
I9 I 0.275953(14) 0.38338(3) 0.130870(15) 0.0322 1.0000 Uani . . . . . .
Zn10 Zn 0.13381(2) -0.34865(6) -0.06260(3) 0.0200 1.0000 Uani . . . . . .
I11 I 0.151423(13) -0.49301(3) -0.098684(16) 0.0284 1.0000 Uani . . . . . .
I12 I 0.118202(13) -0.33546(3) 0.015898(14) 0.0263 1.0000 Uani . . . . . .
Zn13 Zn -0.16209(2) -0.38479(5) -0.42105(3) 0.0182 1.0000 Uani . . . . . .
I14 I -0.130337(13) -0.49828(3) -0.464480(14) 0.0265 1.0000 Uani . . . . . .
I15 I -0.213739(13) -0.40804(3) -0.373365(14) 0.0269 1.0000 Uani . . . . . .
Zn16 Zn 0.44177(3) -0.09036(7) -0.22754(4) 0.0356 1.0000 Uani . . . . . .
I17 I 0.41454(7) -0.05478(17) -0.30916(5) 0.0494 0.820(7) Uani . U P 1 1 .
I18 I 0.50263(6) -0.01339(11) -0.17795(9) 0.0458 0.820(7) Uani . U P 1 1 .
I19 I 0.3998(4) -0.0833(4) -0.31403(17) 0.0466 0.180(7) Uani . U P 1 2 .
I20 I 0.4943(3) -0.0153(5) -0.1955(4) 0.0495 0.180(7) Uani . U P 1 2 .
N1 N 0.81681(15) -0.0221(4) 0.43007(18) 0.0187 1.0000 Uani . . . . . .
C2 C 0.80715(18) 0.0520(4) 0.4056(2) 0.0173 1.0000 Uani . . . . . .
N3 N 0.77796(15) 0.1070(4) 0.40936(18) 0.0199 1.0000 Uani . . . . . .
C4 C 0.75995(18) 0.0863(4) 0.4430(2) 0.0186 1.0000 Uani . . . . . .
N5 N 0.76838(15) 0.0168(4) 0.47145(18) 0.0190 1.0000 Uani . . . . . .
C6 C 0.79574(17) -0.0370(4) 0.4613(2) 0.0162 1.0000 Uani . . . . . .
C7 C 0.83145(19) 0.0745(4) 0.3723(2) 0.0198 1.0000 Uani . . . . . .
C8 C 0.86822(18) 0.0381(4) 0.3769(2) 0.0191 1.0000 Uani . . . . . .
C9 C 0.89128(19) 0.0613(4) 0.3469(2) 0.0194 1.0000 Uani . . . . . .
N10 N 0.87908(16) 0.1177(4) 0.31234(17) 0.0197 1.0000 Uani . . . . . .
C11 C 0.8430(2) 0.1523(4) 0.3072(2) 0.0223 1.0000 Uani . . . . . .
C12 C 0.8183(2) 0.1333(4) 0.3366(2) 0.0221 1.0000 Uani . . . . . .
C13 C 0.72701(18) 0.1447(4) 0.4490(2) 0.0208 1.0000 Uani . . . . . .
C14 C 0.7063(2) 0.1926(6) 0.4129(2) 0.0324 1.0000 Uani . . . . . .
C15 C 0.6750(2) 0.2426(6) 0.4190(3) 0.0363 1.0000 Uani . . . . . .
N16 N 0.66355(17) 0.2478(4) 0.45855(19) 0.0255 1.0000 Uani . . . . . .
C17 C 0.68401(19) 0.2020(5) 0.4937(2) 0.0224 1.0000 Uani . . . . . .
C18 C 0.71564(19) 0.1491(4) 0.4904(2) 0.0229 1.0000 Uani . . . . . .
C19 C 0.80298(18) -0.1221(4) 0.4869(2) 0.0169 1.0000 Uani . . . . . .
C20 C 0.83105(19) -0.1808(4) 0.4778(2) 0.0201 1.0000 Uani . . . . . .
C21 C 0.83804(19) -0.2596(4) 0.5027(2) 0.0206 1.0000 Uani . . . . . .
N22 N 0.81867(15) -0.2792(4) 0.53568(17) 0.0194 1.0000 Uani . . . . . .
C23 C 0.79103(19) -0.2232(4) 0.5437(2) 0.0218 1.0000 Uani . . . . . .
C24 C 0.78239(18) -0.1439(4) 0.5200(2) 0.0183 1.0000 Uani . . . . . .
N31 N 0.47994(17) 0.0446(4) 0.32453(19) 0.0240 1.0000 Uani . . . . . .
C32 C 0.4820(2) 0.1335(5) 0.3218(2) 0.0257 1.0000 Uani . . . . . .
N33 N 0.46189(18) 0.1849(4) 0.2892(2) 0.0303 1.0000 Uani . . . . . .
C34 C 0.4374(2) 0.1409(5) 0.2572(2) 0.0260 1.0000 Uani . . . . . .
N35 N 0.43248(17) 0.0524(4) 0.25536(19) 0.0253 1.0000 Uani . . . . . .
C36 C 0.4553(2) 0.0079(5) 0.2895(2) 0.0252 1.0000 Uani . . . . . .
C37 C 0.5114(2) 0.1791(5) 0.3575(2) 0.0257 1.0000 Uani . . . . . .
C38 C 0.5317(2) 0.1337(5) 0.3952(2) 0.0267 1.0000 Uani . . . . . .
C39 C 0.5611(2) 0.1779(5) 0.4246(2) 0.0272 1.0000 Uani . . . . . .
N40 N 0.57116(17) 0.2630(4) 0.41790(19) 0.0256 1.0000 Uani . . . . . .
C41 C 0.5509(2) 0.3057(5) 0.3815(3) 0.0308 1.0000 Uani . . . . . .
C42 C 0.5206(2) 0.2675(5) 0.3513(3) 0.0328 1.0000 Uani . . . . . .
C43 C 0.4145(2) 0.1918(5) 0.2184(2) 0.0276 1.0000 Uani . . . . . .
C44 C 0.4037(3) 0.2776(6) 0.2241(3) 0.0499 1.0000 Uani . . . . . .
C45 C 0.3816(3) 0.3212(6) 0.1876(3) 0.0459 1.0000 Uani . . . . . .
N46 N 0.37206(18) 0.2867(4) 0.1454(2) 0.0294 1.0000 Uani . . . . . .
C47 C 0.3814(2) 0.2019(5) 0.1417(3) 0.0342 1.0000 Uani . . . . . .
C48 C 0.4024(2) 0.1513(5) 0.1769(3) 0.0334 1.0000 Uani . . . . . .
C49 C 0.4532(2) -0.0899(5) 0.2866(2) 0.0260 1.0000 Uani . . . . . .
C50 C 0.4320(2) -0.1306(5) 0.2480(3) 0.0357 1.0000 Uani . . . . . .
C51 C 0.4305(3) -0.2215(6) 0.2451(3) 0.0406 1.0000 Uani . . . . . .
N52 N 0.4495(2) -0.2746(4) 0.2782(2) 0.0323 1.0000 Uani . . . . . .
C53 C 0.4707(2) -0.2352(5) 0.3151(3) 0.0364 1.0000 Uani . . . . . .
C54 C 0.4735(3) -0.1457(5) 0.3208(3) 0.0369 1.0000 Uani . . . . . .
N61 N 0.27940(16) -0.0237(4) -0.03647(19) 0.0215 1.0000 Uani . . . . . .
C62 C 0.30616(19) 0.0360(4) -0.0422(2) 0.0198 1.0000 Uani . . . . . .
N63 N 0.32769(16) 0.0343(4) -0.07355(17) 0.0194 1.0000 Uani . . . . . .
C64 C 0.32147(19) -0.0376(4) -0.1007(2) 0.0199 1.0000 Uani . . . . . .
N65 N 0.29434(15) -0.1002(4) -0.09967(18) 0.0203 1.0000 Uani . . . . . .
C66 C 0.27429(18) -0.0890(4) -0.0670(2) 0.0206 1.0000 Uani . . . . . .
C67 C 0.31135(19) 0.1140(4) -0.0112(2) 0.0199 1.0000 Uani . . . . . .
C68 C 0.28425(19) 0.1342(4) 0.0148(2) 0.0229 1.0000 Uani . . . . . .
C69 C 0.2906(2) 0.2071(5) 0.0435(2) 0.0232 1.0000 Uani . . . . . .
N70 N 0.32279(18) 0.2575(4) 0.04785(18) 0.0231 1.0000 Uani . . . . . .
C71 C 0.3491(2) 0.2382(5) 0.0224(2) 0.0296 1.0000 Uani . . . . . .
C72 C 0.3446(2) 0.1676(5) -0.0076(2) 0.0260 1.0000 Uani . . . . . .
C73 C 0.34706(19) -0.0483(4) -0.1337(2) 0.0202 1.0000 Uani . . . . . .
C74 C 0.3712(2) 0.0212(5) -0.1412(2) 0.0250 1.0000 Uani . . . . . .
C75 C 0.3971(2) 0.0058(5) -0.1692(2) 0.0275 1.0000 Uani . . . . . .
N76 N 0.39949(17) -0.0725(4) -0.18991(19) 0.0250 1.0000 Uani . . . . . .
C77 C 0.3746(2) -0.1377(5) -0.1839(2) 0.0254 1.0000 Uani . . . . . .
C78 C 0.3484(2) -0.1289(4) -0.1564(2) 0.0235 1.0000 Uani . . . . . .
C79 C 0.24220(18) -0.1527(4) -0.0654(2) 0.0196 1.0000 Uani . . . . . .
C80 C 0.2306(2) -0.2145(5) -0.1000(2) 0.0258 1.0000 Uani . . . . . .
C81 C 0.1991(2) -0.2686(4) -0.0980(2) 0.0242 1.0000 Uani . . . . . .
N82 N 0.18009(16) -0.2662(4) -0.06376(19) 0.0220 1.0000 Uani . . . . . .
C83 C 0.1921(2) -0.2071(5) -0.0302(2) 0.0257 1.0000 Uani . . . . . .
C84 C 0.2224(2) -0.1497(5) -0.0300(2) 0.0261 1.0000 Uani . . . . . .
N91 N -0.01728(15) -0.0862(3) -0.18907(17) 0.0176 1.0000 Uani . . . . . .
C92 C -0.00901(17) -0.1724(4) -0.19574(19) 0.0149 1.0000 Uani . . . . . .
N93 N -0.02679(15) -0.2223(3) -0.23036(17) 0.0175 1.0000 Uani . . . . . .
C94 C -0.05460(18) -0.1822(4) -0.2596(2) 0.0171 1.0000 Uani . . . . . .
N95 N -0.06598(15) -0.0968(4) -0.25678(18) 0.0191 1.0000 Uani . . . . . .
C96 C -0.04565(17) -0.0523(4) -0.2212(2) 0.0159 1.0000 Uani . . . . . .
C97 C 0.02370(18) -0.2148(4) -0.16310(19) 0.0164 1.0000 Uani . . . . . .
C98 C 0.0467(2) -0.1661(4) -0.1287(2) 0.0229 1.0000 Uani . . . . . .
C99 C 0.0779(2) -0.2086(4) -0.1004(2) 0.0229 1.0000 Uani . . . . . .
N100 N 0.08682(15) -0.2936(3) -0.10606(17) 0.0182 1.0000 Uani . . . . . .
C101 C 0.0643(2) -0.3405(4) -0.1396(2) 0.0247 1.0000 Uani . . . . . .
C102 C 0.03235(19) -0.3037(4) -0.1684(2) 0.0232 1.0000 Uani . . . . . .
C103 C -0.07523(18) -0.2326(4) -0.3001(2) 0.0163 1.0000 Uani . . . . . .
C104 C -0.07391(18) -0.3249(4) -0.3026(2) 0.0195 1.0000 Uani . . . . . .
C105 C -0.09645(19) -0.3677(4) -0.3395(2) 0.0193 1.0000 Uani . . . . . .
N106 N -0.11880(16) -0.3219(3) -0.37427(17) 0.0181 1.0000 Uani . . . . . .
C107 C -0.1175(2) -0.2329(4) -0.3728(2) 0.0237 1.0000 Uani . . . . . .
C108 C -0.09659(19) -0.1858(4) -0.3371(2) 0.0204 1.0000 Uani . . . . . .
C109 C -0.05497(19) 0.0444(4) -0.2204(2) 0.0196 1.0000 Uani . . . . . .
C110 C -0.08863(19) 0.0760(4) -0.2490(2) 0.0235 1.0000 Uani . . . . . .
C111 C -0.0961(2) 0.1663(4) -0.2502(2) 0.0236 1.0000 Uani . . . . . .
N112 N -0.07208(15) 0.2262(3) -0.22618(18) 0.0194 1.0000 Uani . . . . . .
C113 C -0.03946(19) 0.1952(4) -0.1982(2) 0.0213 1.0000 Uani . . . . . .
C114 C -0.03016(19) 0.1051(5) -0.1943(2) 0.0221 1.0000 Uani . . . . . .
C201 C 0.9811(2) -0.3426(5) 0.5336(3) 0.0302 1.0000 Uani . . . . . .
C202 C 1.0185(2) -0.3715(6) 0.5513(3) 0.0349 1.0000 Uani . . . . . .
C203 C 1.0403(2) -0.4044(6) 0.5222(3) 0.0424 1.0000 Uani . . . . . .
C204 C 1.0251(3) -0.4071(6) 0.4756(3) 0.0419 1.0000 Uani . . . . . .
C205 C 0.9871(3) -0.3768(6) 0.4587(3) 0.0372 1.0000 Uani . . . . . .
C206 C 0.9647(2) -0.3441(5) 0.4877(3) 0.0329 1.0000 Uani . . . . . .
N207 N 0.95749(19) -0.3061(4) 0.5644(2) 0.0324 1.0000 Uani . . . . . .
O208 O 0.97070(16) -0.3098(4) 0.60555(17) 0.0364 1.0000 Uani . . . . . .
O209 O 0.92586(15) -0.2720(4) 0.54765(18) 0.0339 1.0000 Uani . . . . . .
C211 C 0.9731(2) -0.1075(5) 0.4824(2) 0.0270 1.0000 Uani . . . . . .
C212 C 0.9421(2) -0.0712(5) 0.4982(3) 0.0366 1.0000 Uani . . . . . .
C213 C 0.9467(3) -0.0576(6) 0.5446(3) 0.0511 1.0000 Uani . . . . . .
C214 C 0.9811(4) -0.0806(6) 0.5734(3) 0.0548 1.0000 Uani . . . . . .
C215 C 1.0115(3) -0.1172(6) 0.5571(3) 0.0487 1.0000 Uani . . . . . .
C216 C 1.0082(2) -0.1301(5) 0.5112(3) 0.0354 1.0000 Uani . . . . . .
N217 N 0.96967(19) -0.1200(4) 0.4337(2) 0.0300 1.0000 Uani . . . . . .
O218 O 0.99626(19) -0.1567(5) 0.4207(2) 0.0492 1.0000 Uani . . . . . .
O219 O 0.93966(17) -0.0934(4) 0.40822(19) 0.0401 1.0000 Uani . . . . . .
C221 C 0.8724(2) -0.1916(5) 0.3352(2) 0.0251 1.0000 Uani . . . . . .
C222 C 0.8896(2) -0.1578(5) 0.3013(2) 0.0268 1.0000 Uani . . . . . .
C223 C 0.8673(2) -0.1018(5) 0.2694(2) 0.0302 1.0000 Uani . . . . . .
C224 C 0.8290(2) -0.0828(5) 0.2713(2) 0.0309 1.0000 Uani . . . . . .
C225 C 0.8128(2) -0.1168(5) 0.3054(3) 0.0309 1.0000 Uani . . . . . .
C226 C 0.8343(2) -0.1725(5) 0.3384(3) 0.0310 1.0000 Uani . . . . . .
N227 N 0.89567(19) -0.2513(4) 0.3690(2) 0.0298 1.0000 Uani . . . . . .
O228 O 0.92387(18) -0.2892(4) 0.3597(2) 0.0411 1.0000 Uani . . . . . .
O229 O 0.88564(18) -0.2601(4) 0.40567(19) 0.0405 1.0000 Uani . . . . . .
C231 C 0.5974(3) -0.1173(8) 0.6068(4) 0.0579 1.0000 Uani . . . . . .
C232 C 0.5772(6) -0.1012(13) 0.5646(6) 0.1113 1.0000 Uani . . . . . .
C233 C 0.5712(8) -0.006(2) 0.5556(7) 0.1630 1.0000 Uani . . . . . .
C234 C 0.5840(6) 0.0555(11) 0.5898(9) 0.1113 1.0000 Uani . . . . . .
C235 C 0.6049(5) 0.0308(11) 0.6340(7) 0.0957 1.0000 Uani . . . . . .
C236 C 0.6093(3) -0.0570(9) 0.6402(5) 0.0659 1.0000 Uani . . . . . .
N237 N 0.6052(3) -0.2166(9) 0.6181(5) 0.0848 1.0000 Uani . . . . . .
O238 O 0.6037(4) -0.2607(9) 0.5829(7) 0.1623 1.0000 Uani . . . . . .
O239 O 0.6149(4) -0.2334(12) 0.6575(6) 0.1503 1.0000 Uani . . . . . .
C241 C 0.5215(4) 0.6896(9) 0.4909(5) 0.0757 1.0000 Uani . . . . . .
C242 C 0.5420(5) 0.6211(9) 0.4728(4) 0.0782 1.0000 Uani . . . . . .
C243 C 0.5523(4) 0.5488(10) 0.5013(5) 0.0818 1.0000 Uani . . . . . .
C244 C 0.5434(4) 0.5426(9) 0.5427(4) 0.0672 1.0000 Uani . . . . . .
C245 C 0.5257(4) 0.6090(10) 0.5599(5) 0.0794 1.0000 Uani . . . . . .
C246 C 0.5149(3) 0.6844(9) 0.5345(5) 0.0677 1.0000 Uani . . . . . .
N247 N 0.5108(5) 0.7647(9) 0.4599(8) 0.1356 1.0000 Uani . . . . . .
O248 O 0.5160(8) 0.7653(12) 0.4214(4) 0.2356 1.0000 Uani . . . . . .
O249 O 0.4984(4) 0.8302(9) 0.4802(6) 0.1367 1.0000 Uani . . . . . .
C251 C 0.7099(2) -0.0120(6) 0.2412(3) 0.0390 1.0000 Uani . . . . . .
C252 C 0.6905(2) 0.0391(6) 0.2677(3) 0.0350 1.0000 Uani . . . . . .
C253 C 0.7000(3) 0.1276(7) 0.2724(3) 0.0520 1.0000 Uani . . . . . .
C254 C 0.7265(3) 0.1668(9) 0.2532(4) 0.0652 1.0000 Uani . . . . . .
C255 C 0.7459(3) 0.1178(10) 0.2268(4) 0.0689 1.0000 Uani . . . . . .
C256 C 0.7387(3) 0.0274(10) 0.2202(3) 0.0592 1.0000 Uani . . . . . .
N257 N 0.7011(3) -0.1060(6) 0.2357(3) 0.0545 1.0000 Uani . . . . . .
O258 O 0.6706(3) -0.1325(5) 0.2437(2) 0.0635 1.0000 Uani . . . . . .
O259 O 0.7254(3) -0.1546(7) 0.2225(4) 0.1007 1.0000 Uani . . . . . .
C261 C 0.8254(3) 0.4816(6) 0.4036(3) 0.0369 1.0000 Uani . . . . . .
C262 C 0.8253(3) 0.3902(7) 0.4008(3) 0.0556 1.0000 Uani . . . . . .
C263 C 0.8562(4) 0.3501(7) 0.3843(3) 0.0587 1.0000 Uani . . . . . .
C264 C 0.8830(3) 0.4042(8) 0.3689(3) 0.0523 1.0000 Uani . . . . . .
C265 C 0.8819(3) 0.4944(8) 0.3728(4) 0.0603 1.0000 Uani . . . . . .
C266 C 0.8528(3) 0.5331(7) 0.3899(4) 0.0560 1.0000 Uani . . . . . .
N267 N 0.7942(3) 0.5273(7) 0.4216(3) 0.0523 1.0000 Uani . . . . . .
O268 O 0.7700(2) 0.4795(7) 0.4342(3) 0.0776 1.0000 Uani . . . . . .
O269 O 0.7937(3) 0.6086(6) 0.4216(3) 0.0740 1.0000 Uani . . . . . .
C271 C 0.7070(3) 0.5067(6) 0.1251(3) 0.0432 1.0000 Uani . . . . . .
C272 C 0.6913(3) 0.5286(7) 0.0810(3) 0.0508 1.0000 Uani . . . . . .
C273 C 0.6885(3) 0.6171(7) 0.0693(3) 0.0533 1.0000 Uani . . . . . .
C274 C 0.7005(3) 0.6815(7) 0.1013(4) 0.0540 1.0000 Uani . . . . . .
C275 C 0.7153(3) 0.6610(7) 0.1460(3) 0.0506 1.0000 Uani . . . . . .
C276 C 0.7190(3) 0.5720(6) 0.1581(3) 0.0436 1.0000 Uani . . . . . .
N277 N 0.7104(3) 0.4130(6) 0.1380(3) 0.0550 1.0000 Uani . . . . . .
O278 O 0.7002(3) 0.3567(6) 0.1086(3) 0.0881 1.0000 Uani . . . . . .
O279 O 0.7233(3) 0.3937(6) 0.1785(3) 0.0814 1.0000 Uani . . . . . .
C281 C 0.7968(2) 0.4865(6) 0.2519(3) 0.0422 1.0000 Uani . . . . . .
C282 C 0.8133(3) 0.5123(6) 0.2178(4) 0.0464 1.0000 Uani . . . . . .
C283 C 0.8178(3) 0.6023(8) 0.2108(4) 0.0551 1.0000 Uani . . . . . .
C284 C 0.8059(3) 0.6640(7) 0.2392(4) 0.0579 1.0000 Uani . . . . . .
C285 C 0.7888(3) 0.6374(8) 0.2735(4) 0.0643 1.0000 Uani . . . . . .
C286 C 0.7841(3) 0.5474(7) 0.2813(3) 0.0523 1.0000 Uani . . . . . .
N287 N 0.7917(2) 0.3907(6) 0.2600(3) 0.0531 1.0000 Uani . . . . . .
O288 O 0.8070(2) 0.3386(6) 0.2389(3) 0.0732 1.0000 Uani . . . . . .
O289 O 0.7726(3) 0.3686(6) 0.2879(3) 0.0709 1.0000 Uani . . . . . .
C291 C 0.6809(3) 0.4711(7) 0.2924(4) 0.0569 1.0000 Uani . . . . . .
C292 C 0.6746(3) 0.5264(8) 0.2567(4) 0.0605 1.0000 Uani . . . . . .
C293 C 0.6819(4) 0.6142(9) 0.2635(5) 0.0687 1.0000 Uani . . . . . .
C294 C 0.6960(4) 0.6482(8) 0.3047(6) 0.0729 1.0000 Uani . . . . . .
C295 C 0.7036(4) 0.5921(13) 0.3413(4) 0.0860 1.0000 Uani . . . . . .
C296 C 0.6960(4) 0.4993(10) 0.3351(4) 0.0756 1.0000 Uani . . . . . .
N297 N 0.6726(4) 0.3727(8) 0.2841(4) 0.0806 1.0000 Uani . . . . . .
O298 O 0.6603(3) 0.3469(8) 0.2479(4) 0.1029 1.0000 Uani . . . . . .
O299 O 0.6803(5) 0.3265(7) 0.3189(5) 0.1357 1.0000 Uani . . . . . .
H91 H 0.9168 0.0368 0.3508 0.0267 1.0000 Uiso R . . . . .
H81 H 0.8774 -0.0031 0.4006 0.0234 1.0000 Uiso R . . . . .
H181 H 0.7293 0.1169 0.5159 0.0296 1.0000 Uiso R . . . . .
H171 H 0.6765 0.2062 0.5222 0.0280 1.0000 Uiso R . . . . .
H411 H 0.5582 0.3651 0.3763 0.0391 1.0000 Uiso R . . . . .
H421 H 0.5062 0.3003 0.3264 0.0415 1.0000 Uiso R . . . . .
H381 H 0.5251 0.0740 0.4009 0.0335 1.0000 Uiso R . . . . .
H391 H 0.5754 0.1468 0.4502 0.0361 1.0000 Uiso R . . . . .
H481 H 0.4083 0.0905 0.1728 0.0404 1.0000 Uiso R . . . . .
H471 H 0.3733 0.1740 0.1131 0.0422 1.0000 Uiso R . . . . .
H691 H 0.2716 0.2218 0.0608 0.0297 1.0000 Uiso R . . . . .
H681 H 0.2616 0.0986 0.0131 0.0277 1.0000 Uiso R . . . . .
H721 H 0.3635 0.1552 -0.0253 0.0323 1.0000 Uiso R . . . . .
H711 H 0.3718 0.2743 0.0252 0.0384 1.0000 Uiso R . . . . .
H781 H 0.3314 -0.1765 -0.1526 0.0297 1.0000 Uiso R . . . . .
H771 H 0.3754 -0.1923 -0.1995 0.0320 1.0000 Uiso R . . . . .
H531 H 0.4846 -0.2724 0.3385 0.0429 1.0000 Uiso R . . . . .
H541 H 0.4893 -0.1212 0.3474 0.0465 1.0000 Uiso R . . . . .
H501 H 0.4190 -0.0954 0.2232 0.0432 1.0000 Uiso R . . . . .
H511 H 0.4150 -0.2481 0.2189 0.0484 1.0000 Uiso R . . . . .
H751 H 0.4140 0.0526 -0.1742 0.0331 1.0000 Uiso R . . . . .
H741 H 0.3699 0.0775 -0.1272 0.0301 1.0000 Uiso R . . . . .
H801 H 0.2437 -0.2192 -0.1245 0.0342 1.0000 Uiso R . . . . .
H811 H 0.1906 -0.3098 -0.1219 0.0300 1.0000 Uiso R . . . . .
H991 H 0.0931 -0.1763 -0.0759 0.0264 1.0000 Uiso R . . . . .
H981 H 0.0415 -0.1049 -0.1247 0.0294 1.0000 Uiso R . . . . .
H1021 H 0.0164 -0.3386 -0.1913 0.0304 1.0000 Uiso R . . . . .
H1011 H 0.0707 -0.4009 -0.1439 0.0301 1.0000 Uiso R . . . . .
H1141 H -0.0072 0.0852 -0.1742 0.0272 1.0000 Uiso R . . . . .
H1131 H -0.0224 0.2368 -0.1804 0.0272 1.0000 Uiso R . . . . .
H1111 H -0.1197 0.1871 -0.2688 0.0300 1.0000 Uiso R . . . . .
H1101 H -0.1060 0.0362 -0.2677 0.0299 1.0000 Uiso R . . . . .
H1081 H -0.0964 -0.1226 -0.3374 0.0245 1.0000 Uiso R . . . . .
H1071 H -0.1321 -0.2006 -0.3978 0.0311 1.0000 Uiso R . . . . .
H211 H 0.8572 -0.3000 0.4965 0.0272 1.0000 Uiso R . . . . .
H201 H 0.8451 -0.1674 0.4548 0.0255 1.0000 Uiso R . . . . .
H241 H 0.7627 -0.1054 0.5264 0.0230 1.0000 Uiso R . . . . .
H231 H 0.7770 -0.2378 0.5666 0.0263 1.0000 Uiso R . . . . .
H1051 H -0.0966 -0.4309 -0.3403 0.0252 1.0000 Uiso R . . . . .
H1041 H -0.0574 -0.3577 -0.2793 0.0262 1.0000 Uiso R . . . . .
H831 H 0.1789 -0.2050 -0.0056 0.0332 1.0000 Uiso R . . . . .
H841 H 0.2299 -0.1080 -0.0061 0.0321 1.0000 Uiso R . . . . .
H451 H 0.3722 0.3790 0.1924 0.0555 1.0000 Uiso R . . . . .
H441 H 0.4112 0.3063 0.2526 0.0545 1.0000 Uiso R . . . . .
H151 H 0.6606 0.2745 0.3938 0.0468 1.0000 Uiso R . . . . .
H141 H 0.7138 0.1914 0.3843 0.0405 1.0000 Uiso R . . . . .
H121 H 0.7931 0.1595 0.3322 0.0269 1.0000 Uiso R . . . . .
H111 H 0.8341 0.1912 0.2824 0.0297 1.0000 Uiso R . . . . .
H2121 H 0.9185 -0.0553 0.4778 0.0465 1.0000 Uiso R . . . . .
H2131 H 0.9259 -0.0325 0.5563 0.0630 1.0000 Uiso R . . . . .
H2141 H 0.9840 -0.0708 0.6051 0.0668 1.0000 Uiso R . . . . .
H2151 H 1.0348 -0.1341 0.5776 0.0624 1.0000 Uiso R . . . . .
H2161 H 1.0294 -0.1537 0.4997 0.0423 1.0000 Uiso R . . . . .
H2021 H 1.0289 -0.3681 0.5830 0.0436 1.0000 Uiso R . . . . .
H2031 H 1.0659 -0.4266 0.5340 0.0547 1.0000 Uiso R . . . . .
H2041 H 1.0405 -0.4288 0.4554 0.0536 1.0000 Uiso R . . . . .
H2051 H 0.9766 -0.3784 0.4270 0.0461 1.0000 Uiso R . . . . .
H2061 H 0.9388 -0.3237 0.4768 0.0424 1.0000 Uiso R . . . . .
H2221 H 0.9156 -0.1735 0.2996 0.0335 1.0000 Uiso R . . . . .
H2231 H 0.8786 -0.0754 0.2465 0.0383 1.0000 Uiso R . . . . .
H2241 H 0.8138 -0.0457 0.2489 0.0373 1.0000 Uiso R . . . . .
H2251 H 0.7865 -0.1029 0.3063 0.0393 1.0000 Uiso R . . . . .
H2261 H 0.8233 -0.1958 0.3622 0.0376 1.0000 Uiso R . . . . .
H2661 H 0.8513 0.5961 0.3921 0.0669 1.0000 Uiso R . . . . .
H2621 H 0.8049 0.3557 0.4087 0.0673 1.0000 Uiso R . . . . .
H2631 H 0.8590 0.2872 0.3844 0.0713 1.0000 Uiso R . . . . .
H2521 H 0.6715 0.0140 0.2824 0.0435 1.0000 Uiso R . . . . .
H2531 H 0.6868 0.1629 0.2906 0.0657 1.0000 Uiso R . . . . .
H2541 H 0.7313 0.2288 0.2573 0.0787 1.0000 Uiso R . . . . .
H2551 H 0.7651 0.1462 0.2134 0.0884 1.0000 Uiso R . . . . .
H2561 H 0.7526 -0.0064 0.2020 0.0749 1.0000 Uiso R . . . . .
H2761 H 0.7300 0.5555 0.1885 0.0535 1.0000 Uiso R . . . . .
H2751 H 0.7223 0.7062 0.1682 0.0611 1.0000 Uiso R . . . . .
H2741 H 0.6992 0.7420 0.0920 0.0700 1.0000 Uiso R . . . . .
H2731 H 0.6774 0.6330 0.0388 0.0627 1.0000 Uiso R . . . . .
H2721 H 0.6828 0.4836 0.0590 0.0603 1.0000 Uiso R . . . . .
H2861 H 0.7725 0.5273 0.3055 0.0614 1.0000 Uiso R . . . . .
H2821 H 0.8213 0.4694 0.1984 0.0561 1.0000 Uiso R . . . . .
H2831 H 0.8294 0.6214 0.1866 0.0677 1.0000 Uiso R . . . . .
H2921 H 0.6652 0.5037 0.2270 0.0747 1.0000 Uiso R . . . . .
H2931 H 0.6774 0.6529 0.2380 0.0803 1.0000 Uiso R . . . . .
H2461 H 0.5037 0.7340 0.5466 0.0827 1.0000 Uiso R . . . . .
H2641 H 0.9024 0.3772 0.3554 0.0627 1.0000 Uiso R . . . . .
H2841 H 0.8102 0.7255 0.2348 0.0704 1.0000 Uiso R . . . . .
H2361 H 0.6212 -0.0797 0.6692 0.0772 1.0000 Uiso R . . . . .
H2941 H 0.7000 0.7105 0.3083 0.0807 1.0000 Uiso R . . . . .
H2851 H 0.7797 0.6808 0.2917 0.0763 1.0000 Uiso R . . . . .
H2651 H 0.9013 0.5299 0.3634 0.0713 1.0000 Uiso R . . . . .
H2961 H 0.7014 0.4588 0.3598 0.0860 1.0000 Uiso R . . . . .
H2431 H 0.5648 0.5001 0.4902 0.0887 1.0000 Uiso R . . . . .
H2421 H 0.5491 0.6277 0.4442 0.0938 1.0000 Uiso R . . . . .
H2441 H 0.5500 0.4898 0.5600 0.0780 1.0000 Uiso R . . . . .
H2351 H 0.6155 0.0736 0.6564 0.1046 1.0000 Uiso R . . . . .
H2451 H 0.5207 0.6047 0.5896 0.0933 1.0000 Uiso R . . . . .
H2951 H 0.7141 0.6155 0.3706 0.1030 1.0000 Uiso R . . . . .
H2341 H 0.5771 0.1156 0.5823 0.1336 1.0000 Uiso R . . . . .
H2321 H 0.5693 -0.1455 0.5421 0.1407 1.0000 Uiso R . . . . .
H2331 H 0.5576 0.0111 0.5262 0.1727 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn -1.5491 0.6778 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
I -0.3257 6.8362 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776
4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N112 3_655 Zn1 . I2 . 110.58(15) yes
N112 3_655 Zn1 . I3 . 108.32(15) yes
I2 . Zn1 . I3 . 120.93(4) yes
N112 3_655 Zn1 . N10 . 103.9(2) yes
I2 . Zn1 . N10 . 106.22(15) yes
I3 . Zn1 . N10 . 105.43(15) yes
I5 . Zn4 . I6 . 126.20(4) yes
I5 . Zn4 . N16 . 104.58(18) yes
I6 . Zn4 . N16 . 108.95(17) yes
I5 . Zn4 . N40 . 105.66(17) yes
I6 . Zn4 . N40 . 106.35(18) yes
N16 . Zn4 . N40 . 102.8(2) yes
I8 . Zn7 . I9 . 123.97(4) yes
I8 . Zn7 . N46 . 115.63(19) yes
I9 . Zn7 . N46 . 102.25(19) yes
I8 . Zn7 . N70 . 104.88(16) yes
I9 . Zn7 . N70 . 108.91(17) yes
N46 . Zn7 . N70 . 98.2(2) yes
I11 . Zn10 . I12 . 125.33(4) yes
I11 . Zn10 . N82 . 104.22(16) yes
I12 . Zn10 . N82 . 106.94(16) yes
I11 . Zn10 . N100 . 107.59(15) yes
I12 . Zn10 . N100 . 105.35(15) yes
N82 . Zn10 . N100 . 106.1(2) yes
N22 1_454 Zn13 . I14 . 108.00(15) yes
N22 1_454 Zn13 . I15 . 106.41(16) yes
I14 . Zn13 . I15 . 129.29(4) yes
N22 1_454 Zn13 . N106 . 100.1(2) yes
I14 . Zn13 . N106 . 108.72(15) yes
I15 . Zn13 . N106 . 100.50(15) yes
N52 3_544 Zn16 . I17 . 108.1(2) yes
N52 3_544 Zn16 . I18 . 108.3(2) yes
I17 . Zn16 . I18 . 124.64(7) yes
N52 3_544 Zn16 . N76 . 100.3(3) yes
I17 . Zn16 . N76 . 110.02(17) yes
I18 . Zn16 . N76 . 102.78(17) yes
N52 3_544 Zn16 . I19 . 98.9(2) yes
N52 3_544 Zn16 . I20 . 112.8(3) yes
I19 . Zn16 . I20 . 129.6(2) yes
N52 3_544 Zn16 . N76 . 100.3(3) yes
I19 . Zn16 . N76 . 102.4(3) yes
I20 . Zn16 . N76 . 108.8(3) yes
C2 . N1 . C6 . 114.6(5) yes
N1 . C2 . N3 . 125.3(6) yes
N1 . C2 . C7 . 116.6(6) yes
N3 . C2 . C7 . 118.2(5) yes
C2 . N3 . C4 . 114.1(5) yes
N3 . C4 . N5 . 126.1(6) yes
N3 . C4 . C13 . 116.9(6) yes
N5 . C4 . C13 . 117.0(6) yes
C4 . N5 . C6 . 113.4(5) yes
N5 . C6 . N1 . 126.1(6) yes
N5 . C6 . C19 . 117.0(5) yes
N1 . C6 . C19 . 116.9(5) yes
C2 . C7 . C8 . 119.8(6) yes
C2 . C7 . C12 . 121.6(6) yes
C8 . C7 . C12 . 118.6(6) yes
C7 . C8 . C9 . 119.8(6) yes
C7 . C8 . H81 . 119.9 no
C9 . C8 . H81 . 120.4 no
C8 . C9 . N10 . 122.3(6) yes
C8 . C9 . H91 . 119.0 no
N10 . C9 . H91 . 118.7 no
C9 . N10 . Zn1 . 120.2(4) yes
C9 . N10 . C11 . 118.3(6) yes
Zn1 . N10 . C11 . 121.2(4) yes
N10 . C11 . C12 . 122.7(6) yes
N10 . C11 . H111 . 118.4 no
C12 . C11 . H111 . 118.9 no
C7 . C12 . C11 . 118.2(6) yes
C7 . C12 . H121 . 121.1 no
C11 . C12 . H121 . 120.6 no
C4 . C13 . C14 . 120.4(6) yes
C4 . C13 . C18 . 120.6(6) yes
C14 . C13 . C18 . 118.9(6) yes
C13 . C14 . C15 . 119.0(7) yes
C13 . C14 . H141 . 120.5 no
C15 . C14 . H141 . 120.6 no
C14 . C15 . N16 . 123.1(6) yes
C14 . C15 . H151 . 118.4 no
N16 . C15 . H151 . 118.4 no
C15 . N16 . Zn4 . 118.7(5) yes
C15 . N16 . C17 . 117.8(6) yes
Zn4 . N16 . C17 . 123.5(5) yes
N16 . C17 . C18 . 122.9(6) yes
N16 . C17 . H171 . 118.5 no
C18 . C17 . H171 . 118.6 no
C13 . C18 . C17 . 118.3(6) yes
C13 . C18 . H181 . 121.0 no
C17 . C18 . H181 . 120.7 no
C6 . C19 . C20 . 119.6(6) yes
C6 . C19 . C24 . 121.3(6) yes
C20 . C19 . C24 . 119.1(6) yes
C19 . C20 . C21 . 118.9(6) yes
C19 . C20 . H201 . 120.2 no
C21 . C20 . H201 . 120.9 no
C20 . C21 . N22 . 121.6(6) yes
C20 . C21 . H211 . 119.2 no
N22 . C21 . H211 . 119.2 no
C21 . N22 . Zn13 1_656 118.9(4) yes
C21 . N22 . C23 . 119.2(6) yes
Zn13 1_656 N22 . C23 . 121.3(4) yes
N22 . C23 . C24 . 122.3(6) yes
N22 . C23 . H231 . 118.9 no
C24 . C23 . H231 . 118.7 no
C23 . C24 . C19 . 118.8(6) yes
C23 . C24 . H241 . 120.5 no
C19 . C24 . H241 . 120.6 no
C32 . N31 . C36 . 113.4(6) yes
N31 . C32 . N33 . 126.6(6) yes
N31 . C32 . C37 . 116.8(6) yes
N33 . C32 . C37 . 116.5(6) yes
C32 . N33 . C34 . 114.3(6) yes
N33 . C34 . N35 . 125.6(6) yes
N33 . C34 . C43 . 118.5(6) yes
N35 . C34 . C43 . 115.8(6) yes
C34 . N35 . C36 . 114.3(6) yes
N35 . C36 . N31 . 125.7(7) yes
N35 . C36 . C49 . 115.8(6) yes
N31 . C36 . C49 . 118.5(6) yes
C32 . C37 . C38 . 121.6(7) yes
C32 . C37 . C42 . 119.2(6) yes
C38 . C37 . C42 . 119.1(7) yes
C37 . C38 . C39 . 118.4(7) yes
C37 . C38 . H381 . 120.8 no
C39 . C38 . H381 . 120.7 no
C38 . C39 . N40 . 122.7(7) yes
C38 . C39 . H391 . 118.8 no
N40 . C39 . H391 . 118.5 no
C39 . N40 . Zn4 . 121.1(5) yes
C39 . N40 . C41 . 117.7(6) yes
Zn4 . N40 . C41 . 121.2(5) yes
N40 . C41 . C42 . 123.2(7) yes
N40 . C41 . H411 . 118.1 no
C42 . C41 . H411 . 118.6 no
C37 . C42 . C41 . 118.6(7) yes
C37 . C42 . H421 . 120.2 no
C41 . C42 . H421 . 121.2 no
C34 . C43 . C44 . 120.4(7) yes
C34 . C43 . C48 . 120.1(6) yes
C44 . C43 . C48 . 119.4(7) yes
C43 . C44 . C45 . 118.4(8) yes
C43 . C44 . H441 . 120.7 no
C45 . C44 . H441 . 120.9 no
C44 . C45 . N46 . 124.1(8) yes
C44 . C45 . H451 . 118.1 no
N46 . C45 . H451 . 117.8 no
C45 . N46 . Zn7 . 119.0(5) yes
C45 . N46 . C47 . 115.4(7) yes
Zn7 . N46 . C47 . 124.4(5) yes
N46 . C47 . C48 . 124.4(7) yes
N46 . C47 . H471 . 117.8 no
C48 . C47 . H471 . 117.8 no
C47 . C48 . C43 . 117.9(7) yes
C47 . C48 . H481 . 121.6 no
C43 . C48 . H481 . 120.5 no
C36 . C49 . C50 . 120.2(7) yes
C36 . C49 . C54 . 122.7(6) yes
C50 . C49 . C54 . 117.0(7) yes
C49 . C50 . C51 . 120.0(7) yes
C49 . C50 . H501 . 120.0 no
C51 . C50 . H501 . 120.1 no
C50 . C51 . N52 . 122.8(7) yes
C50 . C51 . H511 . 118.7 no
N52 . C51 . H511 . 118.5 no
C51 . N52 . Zn16 3_545 119.3(5) yes
C51 . N52 . C53 . 117.3(7) yes
Zn16 3_545 N52 . C53 . 123.2(5) yes
N52 . C53 . C54 . 123.7(7) yes
N52 . C53 . H531 . 117.8 no
C54 . C53 . H531 . 118.4 no
C49 . C54 . C53 . 119.2(7) yes
C49 . C54 . H541 . 120.4 no
C53 . C54 . H541 . 120.4 no
C62 . N61 . C66 . 113.9(6) yes
N61 . C62 . N63 . 126.6(6) yes
N61 . C62 . C67 . 116.6(6) yes
N63 . C62 . C67 . 116.7(6) yes
C62 . N63 . C64 . 113.9(5) yes
N63 . C64 . N65 . 125.2(6) yes
N63 . C64 . C73 . 116.8(6) yes
N65 . C64 . C73 . 118.0(6) yes
C64 . N65 . C66 . 114.3(6) yes
N65 . C66 . N61 . 126.0(6) yes
N65 . C66 . C79 . 117.3(6) yes
N61 . C66 . C79 . 116.7(6) yes
C62 . C67 . C68 . 121.3(6) yes
C62 . C67 . C72 . 119.7(6) yes
C68 . C67 . C72 . 119.0(6) yes
C67 . C68 . C69 . 119.2(6) yes
C67 . C68 . H681 . 120.6 no
C69 . C68 . H681 . 120.2 no
C68 . C69 . N70 . 122.1(6) yes
C68 . C69 . H691 . 119.0 no
N70 . C69 . H691 . 118.9 no
C69 . N70 . Zn7 . 122.3(5) yes
C69 . N70 . C71 . 118.8(6) yes
Zn7 . N70 . C71 . 118.7(5) yes
N70 . C71 . C72 . 122.7(7) yes
N70 . C71 . H711 . 118.9 no
C72 . C71 . H711 . 118.4 no
C67 . C72 . C71 . 118.3(7) yes
C67 . C72 . H721 . 120.3 no
C71 . C72 . H721 . 121.4 no
C64 . C73 . C74 . 120.0(6) yes
C64 . C73 . C78 . 120.5(6) yes
C74 . C73 . C78 . 119.4(6) yes
C73 . C74 . C75 . 118.0(6) yes
C73 . C74 . H741 . 120.7 no
C75 . C74 . H741 . 121.3 no
C74 . C75 . N76 . 123.0(7) yes
C74 . C75 . H751 . 118.7 no
N76 . C75 . H751 . 118.3 no
C75 . N76 . Zn16 . 119.4(5) yes
C75 . N76 . C77 . 118.0(6) yes
Zn16 . N76 . C77 . 122.5(5) yes
N76 . C77 . C78 . 123.1(6) yes
N76 . C77 . H771 . 118.2 no
C78 . C77 . H771 . 118.7 no
C73 . C78 . C77 . 118.3(6) yes
C73 . C78 . H781 . 120.8 no
C77 . C78 . H781 . 120.9 no
C66 . C79 . C80 . 120.9(6) yes
C66 . C79 . C84 . 120.3(6) yes
C80 . C79 . C84 . 118.8(6) yes
C79 . C80 . C81 . 118.2(7) yes
C79 . C80 . H801 . 121.2 no
C81 . C80 . H801 . 120.7 no
C80 . C81 . N82 . 123.2(6) yes
C80 . C81 . H811 . 118.5 no
N82 . C81 . H811 . 118.3 no
C81 . N82 . Zn10 . 121.2(4) yes
C81 . N82 . C83 . 118.0(6) yes
Zn10 . N82 . C83 . 120.8(5) yes
N82 . C83 . C84 . 122.6(7) yes
N82 . C83 . H831 . 118.8 no
C84 . C83 . H831 . 118.6 no
C79 . C84 . C83 . 119.2(6) yes
C79 . C84 . H841 . 120.3 no
C83 . C84 . H841 . 120.5 no
C92 . N91 . C96 . 114.1(5) yes
N91 . C92 . N93 . 125.2(5) yes
N91 . C92 . C97 . 118.1(5) yes
N93 . C92 . C97 . 116.7(5) yes
C92 . N93 . C94 . 115.4(5) yes
N93 . C94 . N95 . 125.4(6) yes
N93 . C94 . C103 . 118.8(5) yes
N95 . C94 . C103 . 115.7(5) yes
C94 . N95 . C96 . 114.2(5) yes
N95 . C96 . N91 . 125.6(5) yes
N95 . C96 . C109 . 114.7(5) yes
N91 . C96 . C109 . 119.5(5) yes
C92 . C97 . C98 . 121.2(6) yes
C92 . C97 . C102 . 119.4(5) yes
C98 . C97 . C102 . 119.3(6) yes
C97 . C98 . C99 . 118.5(6) yes
C97 . C98 . H981 . 120.7 no
C99 . C98 . H981 . 120.8 no
C98 . C99 . N100 . 122.4(6) yes
C98 . C99 . H991 . 119.0 no
N100 . C99 . H991 . 118.6 no
C99 . N100 . Zn10 . 118.9(4) yes
C99 . N100 . C101 . 118.8(5) yes
Zn10 . N100 . C101 . 122.4(4) yes
N100 . C101 . C102 . 122.3(6) yes
N100 . C101 . H1011 . 119.1 no
C102 . C101 . H1011 . 118.6 no
C97 . C102 . C101 . 118.7(6) yes
C97 . C102 . H1021 . 120.4 no
C101 . C102 . H1021 . 120.9 no
C94 . C103 . C104 . 122.3(5) yes
C94 . C103 . C108 . 119.1(5) yes
C104 . C103 . C108 . 118.5(5) yes
C103 . C104 . C105 . 119.3(6) yes
C103 . C104 . H1041 . 120.0 no
C105 . C104 . H1041 . 120.7 no
C104 . C105 . N106 . 121.7(6) yes
C104 . C105 . H1051 . 119.1 no
N106 . C105 . H1051 . 119.1 no
C105 . N106 . Zn13 . 121.1(4) yes
C105 . N106 . C107 . 118.1(5) yes
Zn13 . N106 . C107 . 119.6(4) yes
N106 . C107 . C108 . 123.6(6) yes
N106 . C107 . H1071 . 118.3 no
C108 . C107 . H1071 . 118.1 no
C103 . C108 . C107 . 118.6(6) yes
C103 . C108 . H1081 . 120.6 no
C107 . C108 . H1081 . 120.9 no
C96 . C109 . C110 . 118.9(6) yes
C96 . C109 . C114 . 122.4(6) yes
C110 . C109 . C114 . 118.5(6) yes
C109 . C110 . C111 . 118.9(6) yes
C109 . C110 . H1101 . 120.5 no
C111 . C110 . H1101 . 120.6 no
C110 . C111 . N112 . 123.5(6) yes
C110 . C111 . H1111 . 118.4 no
N112 . C111 . H1111 . 118.1 no
C111 . N112 . Zn1 3_454 118.0(4) yes
C111 . N112 . C113 . 117.4(6) yes
Zn1 3_454 N112 . C113 . 124.6(4) yes
N112 . C113 . C114 . 122.6(6) yes
N112 . C113 . H1131 . 118.5 no
C114 . C113 . H1131 . 118.9 no
C113 . C114 . C109 . 118.9(6) yes
C113 . C114 . H1141 . 120.7 no
C109 . C114 . H1141 . 120.3 no
C202 . C201 . C206 . 123.1(7) yes
C202 . C201 . N207 . 119.1(7) yes
C206 . C201 . N207 . 117.8(7) yes
C201 . C202 . C203 . 118.6(8) yes
C201 . C202 . H2021 . 120.4 no
C203 . C202 . H2021 . 121.0 no
C202 . C203 . C204 . 120.4(8) yes
C202 . C203 . H2031 . 119.7 no
C204 . C203 . H2031 . 119.9 no
C203 . C204 . C205 . 119.6(8) yes
C203 . C204 . H2041 . 120.3 no
C205 . C204 . H2041 . 120.1 no
C204 . C205 . C206 . 120.5(8) yes
C204 . C205 . H2051 . 119.8 no
C206 . C205 . H2051 . 119.7 no
C201 . C206 . C205 . 117.8(7) yes
C201 . C206 . H2061 . 120.8 no
C205 . C206 . H2061 . 121.4 no
C201 . N207 . O208 . 118.4(6) yes
C201 . N207 . O209 . 118.1(6) yes
O208 . N207 . O209 . 123.5(7) yes
C212 . C211 . C216 . 122.3(7) yes
C212 . C211 . N217 . 119.3(7) yes
C216 . C211 . N217 . 118.4(7) yes
C211 . C212 . C213 . 117.8(8) yes
C211 . C212 . H2121 . 120.8 no
C213 . C212 . H2121 . 121.3 no
C212 . C213 . C214 . 120.3(9) yes
C212 . C213 . H2131 . 119.4 no
C214 . C213 . H2131 . 120.3 no
C213 . C214 . C215 . 121.0(9) yes
C213 . C214 . H2141 . 119.5 no
C215 . C214 . H2141 . 119.5 no
C214 . C215 . C216 . 120.4(8) yes
C214 . C215 . H2151 . 119.8 no
C216 . C215 . H2151 . 119.8 no
C211 . C216 . C215 . 118.2(8) yes
C211 . C216 . H2161 . 121.2 no
C215 . C216 . H2161 . 120.6 no
C211 . N217 . O218 . 118.3(6) yes
C211 . N217 . O219 . 118.0(6) yes
O218 . N217 . O219 . 123.7(7) yes
C222 . C221 . C226 . 123.0(7) yes
C222 . C221 . N227 . 118.1(6) yes
C226 . C221 . N227 . 118.8(6) yes
C221 . C222 . C223 . 117.8(7) yes
C221 . C222 . H2221 . 121.1 no
C223 . C222 . H2221 . 121.1 no
C222 . C223 . C224 . 120.4(7) yes
C222 . C223 . H2231 . 119.9 no
C224 . C223 . H2231 . 119.7 no
C223 . C224 . C225 . 120.5(7) yes
C223 . C224 . H2241 . 120.0 no
C225 . C224 . H2241 . 119.5 no
C224 . C225 . C226 . 120.9(7) yes
C224 . C225 . H2251 . 119.5 no
C226 . C225 . H2251 . 119.6 no
C225 . C226 . C221 . 117.4(7) yes
C225 . C226 . H2261 . 121.2 no
C221 . C226 . H2261 . 121.4 no
C221 . N227 . O228 . 119.0(6) yes
C221 . N227 . O229 . 117.8(6) yes
O228 . N227 . O229 . 123.2(6) yes
C232 . C231 . C236 . 127.2(14) yes
C232 . C231 . N237 . 114.8(13) yes
C236 . C231 . N237 . 117.9(12) yes
C231 . C232 . C233 . 112.2(18) yes
C231 . C232 . H2321 . 124.6 no
C233 . C232 . H2321 . 123.0 no
C232 . C233 . C234 . 120.0(17) yes
C232 . C233 . H2331 . 117.0 no
C234 . C233 . H2331 . 123.0 no
C233 . C234 . C235 . 123.1(16) yes
C233 . C234 . H2341 . 115.3 no
C235 . C234 . H2341 . 121.6 no
C234 . C235 . C236 . 114.1(17) yes
C234 . C235 . H2351 . 122.3 no
C236 . C235 . H2351 . 123.5 no
C231 . C236 . C235 . 123.1(15) yes
C231 . C236 . H2361 . 116.9 no
C235 . C236 . H2361 . 119.9 no
C231 . N237 . O238 . 110.6(15) yes
C231 . N237 . O239 . 115.3(15) yes
O238 . N237 . O239 . 133.6(18) yes
C242 . C241 . C246 . 121.2(11) yes
C242 . C241 . N247 . 113.4(16) yes
C246 . C241 . N247 . 125.3(16) yes
C241 . C242 . C243 . 114.6(12) yes
C241 . C242 . H2421 . 121.1 no
C243 . C242 . H2421 . 124.1 no
C242 . C243 . C244 . 123.2(13) yes
C242 . C243 . H2431 . 117.7 no
C244 . C243 . H2431 . 119.0 no
C243 . C244 . C245 . 121.3(14) yes
C243 . C244 . H2441 . 119.2 no
C245 . C244 . H2441 . 119.4 no
C244 . C245 . C246 . 119.8(13) yes
C244 . C245 . H2451 . 120.3 no
C246 . C245 . H2451 . 119.9 no
C241 . C246 . C245 . 119.7(11) yes
C241 . C246 . H2461 . 119.0 no
C245 . C246 . H2461 . 121.3 no
C241 . N247 . O248 . 123(2) yes
C241 . N247 . O249 . 111(2) yes
O248 . N247 . O249 . 125.7(18) yes
C252 . C251 . C256 . 120.2(9) yes
C252 . C251 . N257 . 119.4(8) yes
C256 . C251 . N257 . 120.5(9) yes
C251 . C252 . C253 . 117.4(9) yes
C251 . C252 . H2521 . 121.4 no
C253 . C252 . H2521 . 121.2 no
C252 . C253 . C254 . 124.3(11) yes
C252 . C253 . H2531 . 117.6 no
C254 . C253 . H2531 . 118.1 no
C253 . C254 . C255 . 119.4(12) yes
C253 . C254 . H2541 . 120.0 no
C255 . C254 . H2541 . 120.6 no
C254 . C255 . C256 . 120.9(11) yes
C254 . C255 . H2551 . 119.0 no
C256 . C255 . H2551 . 120.1 no
C251 . C256 . C255 . 117.8(10) yes
C251 . C256 . H2561 . 121.7 no
C255 . C256 . H2561 . 120.4 no
C251 . N257 . O258 . 118.3(8) yes
C251 . N257 . O259 . 117.7(11) yes
O258 . N257 . O259 . 124.0(11) yes
C262 . C261 . C266 . 122.9(9) yes
C262 . C261 . N267 . 119.4(9) yes
C266 . C261 . N267 . 117.7(9) yes
C261 . C262 . C263 . 117.0(10) yes
C261 . C262 . H2621 . 121.5 no
C263 . C262 . H2621 . 121.5 no
C262 . C263 . C264 . 119.1(10) yes
C262 . C263 . H2631 . 120.5 no
C264 . C263 . H2631 . 120.4 no
C263 . C264 . C265 . 121.3(10) yes
C263 . C264 . H2641 . 119.0 no
C265 . C264 . H2641 . 119.7 no
C264 . C265 . C266 . 119.6(11) yes
C264 . C265 . H2651 . 120.0 no
C266 . C265 . H2651 . 120.4 no
C265 . C266 . C261 . 120.0(10) yes
C265 . C266 . H2661 . 120.4 no
C261 . C266 . H2661 . 119.6 no
C261 . N267 . O268 . 116.6(9) yes
C261 . N267 . O269 . 118.3(9) yes
O268 . N267 . O269 . 125.0(10) yes
C272 . C271 . C276 . 121.5(9) yes
C272 . C271 . N277 . 118.9(8) yes
C276 . C271 . N277 . 119.6(8) yes
C271 . C272 . C273 . 118.3(9) yes
C271 . C272 . H2721 . 120.7 no
C273 . C272 . H2721 . 121.0 no
C272 . C273 . C274 . 120.5(9) yes
C272 . C273 . H2731 . 119.0 no
C274 . C273 . H2731 . 120.5 no
C273 . C274 . C275 . 122.0(10) yes
C273 . C274 . H2741 . 118.7 no
C275 . C274 . H2741 . 119.2 no
C274 . C275 . C276 . 118.0(9) yes
C274 . C275 . H2751 . 121.3 no
C276 . C275 . H2751 . 120.6 no
C271 . C276 . C275 . 119.5(8) yes
C271 . C276 . H2761 . 120.3 no
C275 . C276 . H2761 . 120.2 no
C271 . N277 . O278 . 118.7(9) yes
C271 . N277 . O279 . 118.5(8) yes
O278 . N277 . O279 . 122.7(10) yes
C282 . C281 . C286 . 122.6(9) yes
C282 . C281 . N287 . 119.8(9) yes
C286 . C281 . N287 . 117.7(9) yes
C281 . C282 . C283 . 118.8(9) yes
C281 . C282 . H2821 . 120.3 no
C283 . C282 . H2821 . 120.9 no
C282 . C283 . C284 . 120.3(10) yes
C282 . C283 . H2831 . 119.5 no
C284 . C283 . H2831 . 120.3 no
C283 . C284 . C285 . 120.7(10) yes
C283 . C284 . H2841 . 119.2 no
C285 . C284 . H2841 . 120.2 no
C284 . C285 . C286 . 120.3(10) yes
C284 . C285 . H2851 . 119.5 no
C286 . C285 . H2851 . 120.3 no
C281 . C286 . C285 . 117.4(9) yes
C281 . C286 . H2861 . 121.0 no
C285 . C286 . H2861 . 121.6 no
C281 . N287 . O288 . 117.7(9) yes
C281 . N287 . O289 . 118.7(9) yes
O288 . N287 . O289 . 123.7(10) yes
C292 . C291 . C296 . 122.4(11) yes
C292 . C291 . N297 . 118.6(11) yes
C296 . C291 . N297 . 118.9(11) yes
C291 . C292 . C293 . 119.3(11) yes
C291 . C292 . H2921 . 120.0 no
C293 . C292 . H2921 . 120.7 no
C292 . C293 . C294 . 122.3(12) yes
C292 . C293 . H2931 . 118.6 no
C294 . C293 . H2931 . 119.0 no
C293 . C294 . C295 . 119.1(11) yes
C293 . C294 . H2941 . 120.0 no
C295 . C294 . H2941 . 120.9 no
C294 . C295 . C296 . 119.7(10) yes
C294 . C295 . H2951 . 119.6 no
C296 . C295 . H2951 . 120.7 no
C295 . C296 . C291 . 117.2(11) yes
C295 . C296 . H2961 . 121.5 no
C291 . C296 . H2961 . 121.3 no
C291 . N297 . O298 . 120.2(12) yes
C291 . N297 . O299 . 114.1(13) yes
O298 . N297 . O299 . 125.7(14) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . N112 3_655 2.076(5) yes
Zn1 . I2 . 2.5614(9) yes
Zn1 . I3 . 2.5453(9) yes
Zn1 . N10 . 2.056(5) yes
Zn4 . I5 . 2.5614(11) yes
Zn4 . I6 . 2.5349(11) yes
Zn4 . N16 . 2.055(6) yes
Zn4 . N40 . 2.064(6) yes
Zn7 . I8 . 2.5391(11) yes
Zn7 . I9 . 2.5552(11) yes
Zn7 . N46 . 2.058(6) yes
Zn7 . N70 . 2.064(5) yes
Zn10 . I11 . 2.5580(10) yes
Zn10 . I12 . 2.5426(10) yes
Zn10 . N82 . 2.045(6) yes
Zn10 . N100 . 2.053(5) yes
Zn13 . N22 1_454 2.076(5) yes
Zn13 . I14 . 2.5403(9) yes
Zn13 . I15 . 2.5536(10) yes
Zn13 . N106 . 2.072(5) yes
Zn16 . N52 3_544 2.049(6) yes
Zn16 . I17 . 2.5051(18) yes
Zn16 . I18 . 2.606(3) yes
Zn16 . N76 . 2.058(6) yes
Zn16 . N52 3_544 2.049(6) yes
Zn16 . I19 . 2.717(7) yes
Zn16 . I20 . 2.202(9) yes
Zn16 . N76 . 2.058(6) yes
N1 . C2 . 1.340(8) yes
N1 . C6 . 1.328(8) yes
C2 . N3 . 1.336(8) yes
C2 . C7 . 1.480(9) yes
N3 . C4 . 1.336(8) yes
C4 . N5 . 1.344(8) yes
C4 . C13 . 1.488(9) yes
N5 . C6 . 1.337(8) yes
C6 . C19 . 1.488(8) yes
C7 . C8 . 1.379(9) yes
C7 . C12 . 1.396(9) yes
C8 . C9 . 1.374(9) yes
C8 . H81 . 0.950 no
C9 . N10 . 1.342(8) yes
C9 . H91 . 0.950 no
N10 . C11 . 1.344(9) yes
C11 . C12 . 1.387(9) yes
C11 . H111 . 0.950 no
C12 . H121 . 0.950 no
C13 . C14 . 1.377(9) yes
C13 . C18 . 1.388(9) yes
C14 . C15 . 1.372(10) yes
C14 . H141 . 0.950 no
C15 . N16 . 1.335(10) yes
C15 . H151 . 0.950 no
N16 . C17 . 1.339(9) yes
C17 . C18 . 1.382(9) yes
C17 . H171 . 0.950 no
C18 . H181 . 0.950 no
C19 . C20 . 1.389(9) yes
C19 . C24 . 1.385(9) yes
C20 . C21 . 1.397(9) yes
C20 . H201 . 0.950 no
C21 . N22 . 1.345(8) yes
C21 . H211 . 0.950 no
N22 . C23 . 1.341(9) yes
C23 . C24 . 1.389(9) yes
C23 . H231 . 0.950 no
C24 . H241 . 0.950 no
N31 . C32 . 1.340(9) yes
N31 . C36 . 1.336(9) yes
C32 . N33 . 1.331(9) yes
C32 . C37 . 1.492(9) yes
N33 . C34 . 1.328(9) yes
C34 . N35 . 1.340(9) yes
C34 . C43 . 1.486(9) yes
N35 . C36 . 1.343(9) yes
C36 . C49 . 1.472(10) yes
C37 . C38 . 1.387(10) yes
C37 . C42 . 1.388(11) yes
C38 . C39 . 1.383(10) yes
C38 . H381 . 0.950 no
C39 . N40 . 1.352(9) yes
C39 . H391 . 0.950 no
N40 . C41 . 1.339(9) yes
C41 . C42 . 1.374(10) yes
C41 . H411 . 0.950 no
C42 . H421 . 0.950 no
C43 . C44 . 1.364(11) yes
C43 . C48 . 1.376(10) yes
C44 . C45 . 1.372(12) yes
C44 . H441 . 0.950 no
C45 . N46 . 1.351(10) yes
C45 . H451 . 0.950 no
N46 . C47 . 1.326(10) yes
C47 . C48 . 1.385(11) yes
C47 . H471 . 0.950 no
C48 . H481 . 0.950 no
C49 . C50 . 1.386(10) yes
C49 . C54 . 1.404(10) yes
C50 . C51 . 1.369(11) yes
C50 . H501 . 0.950 no
C51 . N52 . 1.342(11) yes
C51 . H511 . 0.950 no
N52 . C53 . 1.340(10) yes
C53 . C54 . 1.356(11) yes
C53 . H531 . 0.950 no
C54 . H541 . 0.950 no
N61 . C62 . 1.333(8) yes
N61 . C66 . 1.331(8) yes
C62 . N63 . 1.325(9) yes
C62 . C67 . 1.486(9) yes
N63 . C64 . 1.345(8) yes
C64 . N65 . 1.340(8) yes
C64 . C73 . 1.479(9) yes
N65 . C66 . 1.332(9) yes
C66 . C79 . 1.483(9) yes
C67 . C68 . 1.383(10) yes
C67 . C72 . 1.400(9) yes
C68 . C69 . 1.384(9) yes
C68 . H681 . 0.950 no
C69 . N70 . 1.341(9) yes
C69 . H691 . 0.950 no
N70 . C71 . 1.345(9) yes
C71 . C72 . 1.381(10) yes
C71 . H711 . 0.950 no
C72 . H721 . 0.950 no
C73 . C74 . 1.391(9) yes
C73 . C78 . 1.396(9) yes
C74 . C75 . 1.378(10) yes
C74 . H741 . 0.950 no
C75 . N76 . 1.343(9) yes
C75 . H751 . 0.950 no
N76 . C77 . 1.347(9) yes
C77 . C78 . 1.364(10) yes
C77 . H771 . 0.950 no
C78 . H781 . 0.950 no
C79 . C80 . 1.393(9) yes
C79 . C84 . 1.386(10) yes
C80 . C81 . 1.379(10) yes
C80 . H801 . 0.950 no
C81 . N82 . 1.338(9) yes
C81 . H811 . 0.950 no
N82 . C83 . 1.347(9) yes
C83 . C84 . 1.368(10) yes
C83 . H831 . 0.950 no
C84 . H841 . 0.950 no
N91 . C92 . 1.351(8) yes
N91 . C96 . 1.336(8) yes
C92 . N93 . 1.330(8) yes
C92 . C97 . 1.489(8) yes
N93 . C94 . 1.316(8) yes
C94 . N95 . 1.351(8) yes
C94 . C103 . 1.491(8) yes
N95 . C96 . 1.338(8) yes
C96 . C109 . 1.491(8) yes
C97 . C98 . 1.383(8) yes
C97 . C102 . 1.386(9) yes
C98 . C99 . 1.393(9) yes
C98 . H981 . 0.950 no
C99 . N100 . 1.333(8) yes
C99 . H991 . 0.950 no
N100 . C101 . 1.346(8) yes
C101 . C102 . 1.382(9) yes
C101 . H1011 . 0.950 no
C102 . H1021 . 0.950 no
C103 . C104 . 1.390(9) yes
C103 . C108 . 1.396(8) yes
C104 . C105 . 1.381(9) yes
C104 . H1041 . 0.950 no
C105 . N106 . 1.360(8) yes
C105 . H1051 . 0.950 no
N106 . C107 . 1.338(8) yes
C107 . C108 . 1.367(9) yes
C107 . H1071 . 0.950 no
C108 . H1081 . 0.950 no
C109 . C110 . 1.391(9) yes
C109 . C114 . 1.385(9) yes
C110 . C111 . 1.380(9) yes
C110 . H1101 . 0.950 no
C111 . N112 . 1.338(8) yes
C111 . H1111 . 0.950 no
N112 . C113 . 1.353(8) yes
C113 . C114 . 1.392(9) yes
C113 . H1131 . 0.950 no
C114 . H1141 . 0.950 no
C201 . C202 . 1.378(11) yes
C201 . C206 . 1.383(11) yes
C201 . N207 . 1.469(10) yes
C202 . C203 . 1.367(12) yes
C202 . H2021 . 0.950 no
C203 . C204 . 1.396(12) yes
C203 . H2031 . 0.950 no
C204 . C205 . 1.398(12) yes
C204 . H2041 . 0.950 no
C205 . C206 . 1.379(11) yes
C205 . H2051 . 0.950 no
C206 . H2061 . 0.950 no
N207 . O208 . 1.232(8) yes
N207 . O209 . 1.230(8) yes
C211 . C212 . 1.385(11) yes
C211 . C216 . 1.391(10) yes
C211 . N217 . 1.458(9) yes
C212 . C213 . 1.389(13) yes
C212 . H2121 . 0.950 no
C213 . C214 . 1.374(15) yes
C213 . H2131 . 0.950 no
C214 . C215 . 1.373(16) yes
C214 . H2141 . 0.950 no
C215 . C216 . 1.378(13) yes
C215 . H2151 . 0.950 no
C216 . H2161 . 0.950 no
N217 . O218 . 1.215(9) yes
N217 . O219 . 1.233(8) yes
C221 . C222 . 1.383(10) yes
C221 . C226 . 1.386(10) yes
C221 . N227 . 1.470(9) yes
C222 . C223 . 1.390(10) yes
C222 . H2221 . 0.950 no
C223 . C224 . 1.383(11) yes
C223 . H2231 . 0.950 no
C224 . C225 . 1.370(11) yes
C224 . H2241 . 0.950 no
C225 . C226 . 1.394(11) yes
C225 . H2251 . 0.950 no
C226 . H2261 . 0.950 no
N227 . O228 . 1.220(8) yes
N227 . O229 . 1.235(8) yes
C231 . C232 . 1.342(19) yes
C231 . C236 . 1.355(16) yes
C231 . N237 . 1.543(17) yes
C232 . C233 . 1.47(3) yes
C232 . H2321 . 0.950 no
C233 . C234 . 1.38(3) yes
C233 . H2331 . 0.950 no
C234 . C235 . 1.43(3) yes
C234 . H2341 . 0.950 no
C235 . C236 . 1.34(2) yes
C235 . H2351 . 0.950 no
C236 . H2361 . 0.950 no
N237 . O238 . 1.244(18) yes
N237 . O239 . 1.193(17) yes
C241 . C242 . 1.425(19) yes
C241 . C246 . 1.382(19) yes
C241 . N247 . 1.463(19) yes
C242 . C243 . 1.386(19) yes
C242 . H2421 . 0.950 no
C243 . C244 . 1.349(18) yes
C243 . H2431 . 0.950 no
C244 . C245 . 1.334(18) yes
C244 . H2441 . 0.950 no
C245 . C246 . 1.375(19) yes
C245 . H2451 . 0.950 no
C246 . H2461 . 0.950 no
N247 . O248 . 1.21(3) yes
N247 . O249 . 1.28(2) yes
C251 . C252 . 1.383(12) yes
C251 . C256 . 1.425(14) yes
C251 . N257 . 1.448(13) yes
C252 . C253 . 1.370(13) yes
C252 . H2521 . 0.950 no
C253 . C254 . 1.326(16) yes
C253 . H2531 . 0.950 no
C254 . C255 . 1.364(19) yes
C254 . H2541 . 0.950 no
C255 . C256 . 1.389(18) yes
C255 . H2551 . 0.950 no
C256 . H2561 . 0.950 no
N257 . O258 . 1.209(12) yes
N257 . O259 . 1.247(12) yes
C261 . C262 . 1.376(14) yes
C261 . C266 . 1.360(14) yes
C261 . N267 . 1.485(12) yes
C262 . C263 . 1.415(16) yes
C262 . H2621 . 0.950 no
C263 . C264 . 1.392(16) yes
C263 . H2631 . 0.950 no
C264 . C265 . 1.361(16) yes
C264 . H2641 . 0.950 no
C265 . C266 . 1.365(15) yes
C265 . H2651 . 0.950 no
C266 . H2661 . 0.950 no
N267 . O268 . 1.227(12) yes
N267 . O269 . 1.221(12) yes
C271 . C272 . 1.371(13) yes
C271 . C276 . 1.397(12) yes
C271 . N277 . 1.459(12) yes
C272 . C273 . 1.374(15) yes
C272 . H2721 . 0.950 no
C273 . C274 . 1.369(15) yes
C273 . H2731 . 0.950 no
C274 . C275 . 1.374(14) yes
C274 . H2741 . 0.950 no
C275 . C276 . 1.385(14) yes
C275 . H2751 . 0.950 no
C276 . H2761 . 0.950 no
N277 . O278 . 1.222(11) yes
N277 . O279 . 1.246(12) yes
C281 . C282 . 1.337(14) yes
C281 . C286 . 1.408(14) yes
C281 . N287 . 1.476(12) yes
C282 . C283 . 1.382(14) yes
C282 . H2821 . 0.950 no
C283 . C284 . 1.383(15) yes
C283 . H2831 . 0.950 no
C284 . C285 . 1.355(15) yes
C284 . H2841 . 0.950 no
C285 . C286 . 1.389(16) yes
C285 . H2851 . 0.950 no
C286 . H2861 . 0.950 no
N287 . O288 . 1.203(12) yes
N287 . O289 . 1.223(11) yes
C291 . C292 . 1.340(16) yes
C291 . C296 . 1.355(18) yes
C291 . N297 . 1.517(15) yes
C292 . C293 . 1.352(17) yes
C292 . H2921 . 0.950 no
C293 . C294 . 1.338(19) yes
C293 . H2931 . 0.950 no
C294 . C295 . 1.37(2) yes
C294 . H2941 . 0.950 no
C295 . C296 . 1.42(2) yes
C295 . H2951 . 0.950 no
C296 . H2961 . 0.950 no
N297 . O298 . 1.155(15) yes
N297 . O299 . 1.239(15) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C8 . H81 . O219 . 125 0.95 2.53 3.173(13) yes
C72 . H721 . O238 4_655 137 0.95 2.60 3.359(13) yes
C53 . H531 . O248 1_545 130 0.95 2.58 3.269(13) yes
C84 . H841 . O268 4_645 161 0.95 2.53 3.445(13) yes
C266 . H2661 . O229 1_565 148 0.95 2.47 3.312(13) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-10 3 35 x .
-4 1 34 x .
