#------------------------------------------------------------------------------
#$Date: 2021-09-06 11:45:52 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268490 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/43/1564342.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_1564342
loop_
_publ_author_name
'Taniguchi, Yoshimasa'
'Miwa, Mayuka'
'Kitada, Naoki'
_publ_section_title
;
 Crystalline sponge X-ray analysis coupled with supercritical fluid
 chromatography: a novel analytical platform for the rapid separation,
 isolation, and characterization of analytes.
;
_journal_issue                   17
_journal_name_full               'The Analyst'
_journal_page_first              5230
_journal_page_last               5235
_journal_paper_doi               10.1039/d1an00948f
_journal_volume                  146
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety
;
(C72 H48 Cl12 N24 Zn6), 1.9(C14 H12 O), 0.3(C5 H12 O)
;
_chemical_formula_sum            'C100.1 H74.4 Cl12 N24 O2.2 Zn6'
_chemical_formula_weight         2466.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-11 deposited with the CCDC.	2021-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.0040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.9894(2)
_cell_length_b                   14.44550(10)
_cell_length_c                   31.8985(2)
_cell_measurement_reflns_used    64215
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.5670
_cell_measurement_theta_min      2.6640
_cell_volume                     15260.31(18)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_molecular_graphics    'shelXle (Hubschle et al., 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            143710
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.154
_diffrn_reflns_theta_min         2.668
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    3.315
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_description       block
_exptl_crystal_F_000             4978
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.061
_refine_diff_density_max         1.090
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.186
_refine_ls_abs_structure_details
;
 Flack x determined using 11212 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1706
_refine_ls_number_reflns         30342
_refine_ls_number_restraints     1099
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0791
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1887P)²+4.6249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2365
_refine_ls_wR_factor_ref         0.2446
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.946
_reflns_number_gt                27260
_reflns_number_total             30342
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1an00948f1.cif
_cod_data_source_block           4b@1
_cod_depositor_comments
'Adding full bibliography for 1564341--1564354.cif.'
_cod_original_cell_volume        15260.30(18)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C100.10 H74.40 Cl12 N24 O2.20 Zn6'
_cod_database_code               1564342
_shelx_shelxl_version_number     2018/3
_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_min   0.491
_shelx_estimated_absorpt_t_max   0.823
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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
Zn2A Zn 0.19523(11) 0.33811(11) 0.04402(9) 0.0734(7) Uani 0.614(7) 1 d . . P A
1
Cl3A Cl 0.1650(3) 0.2939(3) -0.02084(14) 0.116(2) Uani 0.614(7) 1 d . . P A 1
Cl4A Cl 0.25368(15) 0.2815(2) 0.0774(2) 0.1002(16) Uani 0.614(7) 1 d . . P A 1
Zn2B Zn 0.17405(18) 0.3380(2) 0.0227(2) 0.0822(15) Uani 0.386(7) 1 d . . P A 2
Cl3B Cl 0.1311(4) 0.3195(5) -0.0401(3) 0.111(3) Uani 0.386(7) 1 d . . P A 2
Cl4B Cl 0.2290(3) 0.2577(4) 0.0423(4) 0.114(3) Uani 0.386(7) 1 d . . P A 2
Zn6A Zn 0.70146(6) 0.13633(7) 0.54541(5) 0.0780(5) Uani 0.894(6) 1 d . . P B 1
Cl1C Cl 0.76030(9) 0.19387(16) 0.57684(13) 0.1058(11) Uani 0.894(6) 1 d . . P B
1
Cl2C Cl 0.66914(15) 0.18114(18) 0.48053(10) 0.1093(12) Uani 0.894(6) 1 d . . P
B 1
Zn6B Zn 0.6764(5) 0.1360(7) 0.5256(7) 0.094(5) Uani 0.106(6) 1 d . . P B 2
Cl1D Cl 0.7332(7) 0.2191(14) 0.5461(10) 0.104(9) Uani 0.106(6) 1 d . . P B 2
Cl2D Cl 0.6351(12) 0.1570(16) 0.4647(11) 0.116(10) Uani 0.106(6) 1 d . . P B 2
Zn1A Zn 0.0865(5) 1.1258(6) -0.1583(2) 0.104(3) Uani 0.54(3) 1 d . . P C 1
Cl2A Cl 0.1230(8) 1.2301(10) -0.1855(5) 0.149(7) Uani 0.54(3) 1 d . . P C 1
Cl1A Cl 0.0321(6) 1.1603(15) -0.1376(5) 0.144(6) Uani 0.54(3) 1 d . . P C 1
Zn1B Zn 0.0787(2) 1.1213(5) -0.1587(2) 0.0626(17) Uani 0.46(3) 1 d . . P C 2
Cl2B Cl 0.1127(5) 1.2378(8) -0.1761(5) 0.101(4) Uani 0.46(3) 1 d . . P C 2
Cl1B Cl 0.0222(4) 1.1322(10) -0.1333(3) 0.094(3) Uani 0.46(3) 1 d . . P C 2
N1 N 0.1227(2) 1.0497(4) -0.11190(18) 0.0712(15) Uani 1 1 d . . . . .
C1 C 0.1712(2) 0.9560(4) -0.0444(2) 0.0616(15) Uani 1 1 d . . . . .
N2 N 0.18910(17) 0.8143(3) -0.00527(18) 0.0608(12) Uani 1 1 d . . . . .
C2 C 0.1716(2) 1.0516(4) -0.0455(2) 0.0659(16) Uani 1 1 d . . . . .
H2 H 0.188007 1.085983 -0.022754 0.079 Uiso 1 1 calc R U . . .
Zn3 Zn -0.12028(3) 0.60674(6) 0.19049(3) 0.0733(3) Uani 1 1 d . . . . .
N3 N 0.22578(17) 0.9508(4) 0.01946(16) 0.0616(13) Uani 1 1 d . . . . .
C3 C 0.1477(2) 1.0963(4) -0.0806(2) 0.0724(18) Uani 1 1 d . . . . .
H3 H 0.149002 1.161842 -0.082406 0.087 Uiso 1 1 calc R U . . .
Zn4 Zn 0.07987(3) -0.14008(7) 0.34438(3) 0.0781(3) Uani 1 1 d . . . . .
N4 N 0.24308(18) 0.8094(4) 0.05659(18) 0.0642(13) Uani 1 1 d . . . . .
C4 C 0.1226(3) 0.9594(5) -0.1106(3) 0.089(3) Uani 1 1 d . . . . .
H4 H 0.105399 0.926766 -0.133407 0.107 Uiso 1 1 calc R U . . .
Cl7 Cl 0.02142(10) -0.1628(3) 0.36209(9) 0.1276(11) Uani 1 1 d . . . . .
N7 N 0.1521(4) 0.3206(5) 0.0799(3) 0.104(3) Uani 1 1 d . . . . .
C7 C 0.2134(2) 0.7704(4) 0.0273(2) 0.0634(15) Uani 1 1 d . . . . .
N6 N 0.1981(4) 0.4798(5) 0.0362(4) 0.109(3) Uani 1 1 d . . . . .
C6 C 0.19698(18) 0.9044(4) -0.00796(19) 0.0563(13) Uani 1 1 d . . . . .
Cl6 Cl -0.14016(7) 0.5882(2) 0.25119(7) 0.1028(8) Uani 1 1 d . . . . .
Zn5 Zn 0.38602(2) -0.13304(6) 0.68875(3) 0.0692(3) Uani 1 1 d . . . . .
N5 N 0.33870(18) 1.0394(4) 0.14353(17) 0.0676(14) Uani 1 1 d . . . . .
C5 C 0.1468(3) 0.9081(5) -0.0770(3) 0.085(2) Uani 1 1 d . . . . .
H5 H 0.146103 0.842356 -0.077034 0.102 Uiso 1 1 calc R U . . .
Cl5 Cl -0.10788(8) 0.74027(13) 0.16186(8) 0.1078(9) Uani 1 1 d . . . . .
Cl9 Cl 0.39832(6) -0.26353(12) 0.65799(7) 0.0874(6) Uani 1 1 d . . . . .
N9 N 0.02768(16) 0.2604(4) 0.22194(17) 0.0633(12) Uani 1 1 d . . . . .
C9 C 0.2797(2) 0.9481(4) 0.08303(19) 0.0630(15) Uani 1 1 d . . . . .
Cl8 Cl 0.11562(9) -0.25085(14) 0.32285(9) 0.1082(9) Uani 1 1 d . . . . .
N8 N 0.04481(17) 0.3451(5) 0.1646(2) 0.0728(15) Uani 1 1 d . . . . .
C8 C 0.2479(2) 0.9000(4) 0.0515(2) 0.0601(14) Uani 1 1 d . . . . .
Cl10 Cl 0.36654(6) -0.1212(2) 0.75008(7) 0.1015(7) Uani 1 1 d . . . . .
N10 N 0.07907(18) 0.2049(4) 0.18899(18) 0.0679(13) Uani 1 1 d . . . . .
C10 C 0.2809(2) 1.0438(5) 0.0848(2) 0.076(2) Uani 1 1 d . . . . .
H10 H 0.261331 1.079686 0.065662 0.091 Uiso 1 1 calc R U . . .
N11 N -0.06993(18) 0.5248(4) 0.19656(19) 0.0680(14) Uani 1 1 d . . . . .
C11 C 0.3111(2) 1.0860(5) 0.1149(2) 0.077(2) Uani 1 1 d . . . . .
H11 H 0.312338 1.151699 0.115293 0.092 Uiso 1 1 calc R U . . .
C13 C 0.3082(3) 0.8981(5) 0.1126(2) 0.079(2) Uani 1 1 d . . . . .
H13 H 0.307766 0.832342 0.112554 0.095 Uiso 1 1 calc R U . . .
N13 N 0.11833(18) -0.0717(4) 0.39373(18) 0.0666(14) Uani 1 1 d . . . . .
N12 N 0.0685(2) -0.0383(4) 0.29879(19) 0.0718(15) Uani 1 1 d . . . . .
C12 C 0.3371(3) 0.9462(5) 0.1419(2) 0.081(2) Uani 1 1 d . . . . .
H12 H 0.356733 0.911979 0.161814 0.098 Uiso 1 1 calc R U . . .
N14 N 0.22472(15) 0.0223(3) 0.52427(17) 0.0582(11) Uani 1 1 d . . . . .
C14 C 0.2076(2) 0.6681(4) 0.0313(3) 0.0679(16) Uani 1 1 d . . . . .
C15 C 0.1783(3) 0.6237(6) 0.0018(3) 0.094(3) Uani 1 1 d . . . . .
H15 H 0.160827 0.656946 -0.020583 0.113 Uiso 1 1 calc R U . . .
N15 N 0.18922(15) 0.1609(3) 0.50136(18) 0.0578(11) Uani 1 1 d . . . . .
C16 C 0.1749(4) 0.5287(6) 0.0055(4) 0.106(3) Uani 1 1 d . . . . .
H16 H 0.154746 0.497269 -0.015059 0.127 Uiso 1 1 calc R U . . .
N16 N 0.24525(17) 0.1633(4) 0.56107(19) 0.0649(13) Uani 1 1 d . . . . .
N17 N 0.2062(2) 0.4946(4) 0.5414(2) 0.0740(15) Uani 1 1 d . . . . .
C17 C 0.2256(4) 0.5235(6) 0.0627(4) 0.108(3) Uani 1 1 d . . . . .
H17 H 0.242717 0.488070 0.084510 0.130 Uiso 1 1 calc R U . . .
C18 C 0.2328(3) 0.6163(6) 0.0624(3) 0.091(2) Uani 1 1 d . . . . .
H18 H 0.254189 0.644115 0.082884 0.110 Uiso 1 1 calc R U . . .
N18 N 0.34316(17) -0.0653(4) 0.6433(2) 0.0718(15) Uani 1 1 d . . . . .
C19 C 0.1001(3) 0.2937(7) 0.1343(3) 0.090(2) Uani 1 1 d . . . . .
N19 N 0.43572(16) -0.0500(4) 0.69563(18) 0.0641(13) Uani 1 1 d . . . . .
N21 N 0.53271(16) 0.2175(4) 0.72168(15) 0.0601(12) Uani 1 1 d . . . . .
C21 C 0.1634(5) 0.2760(9) 0.1172(5) 0.135(5) Uani 1 1 d . . . . .
H21 H 0.190547 0.255093 0.125361 0.162 Uiso 1 1 calc R U . . .
C20 C 0.1392(4) 0.2587(9) 0.1438(4) 0.116(4) Uani 1 1 d . . . . .
H20 H 0.148571 0.222896 0.169041 0.140 Uiso 1 1 calc R U . . .
N20 N 0.55311(17) 0.1307(4) 0.66755(17) 0.0669(13) Uani 1 1 d . . . . .
C22 C 0.1148(6) 0.3504(13) 0.0690(4) 0.141(5) Uani 1 1 d . . . . .
H22 H 0.106314 0.380430 0.041950 0.169 Uiso 1 1 calc R U . . .
N22 N 0.58585(19) 0.2722(4) 0.69222(19) 0.0712(15) Uani 1 1 d . . . . .
C25 C 0.0233(2) 0.3319(5) 0.1938(2) 0.0672(16) Uani 1 1 d . . . . .
C24 C 0.0725(2) 0.2798(6) 0.1646(2) 0.0749(18) Uani 1 1 d . . . . .
N24 N 0.6641(2) 0.1504(5) 0.5863(3) 0.0898(19) Uani 1 1 d . . . . .
C23 C 0.0865(4) 0.3405(12) 0.0950(4) 0.127(4) Uani 1 1 d . . . . .
H23 H 0.059830 0.364065 0.086506 0.152 Uiso 1 1 calc R U . . .
N23 N 0.5699(2) 0.5221(4) 0.79493(19) 0.081(2) Uani 1 1 d . . . . .
C27 C -0.0087(2) 0.4007(5) 0.1965(2) 0.0666(16) Uani 1 1 d . . . . .
C26 C 0.0558(2) 0.1981(5) 0.2167(2) 0.0642(15) Uani 1 1 d . . . . .
C28 C -0.0126(3) 0.4793(8) 0.1714(4) 0.105(3) Uani 1 1 d . . . . .
H28 H 0.005350 0.491112 0.153084 0.125 Uiso 1 1 calc R U . . .
C29 C -0.0440(3) 0.5420(7) 0.1737(3) 0.101(3) Uani 1 1 d . . . . .
H29 H -0.046013 0.598293 0.157957 0.121 Uiso 1 1 calc R U . . .
C30 C -0.0644(2) 0.4524(5) 0.2220(2) 0.0700(16) Uani 1 1 d . . . . .
H30 H -0.082013 0.443680 0.240961 0.084 Uiso 1 1 calc R U . . .
C31 C -0.0339(2) 0.3878(5) 0.2227(2) 0.0678(17) Uani 1 1 d . . . . .
H31 H -0.031103 0.335722 0.241267 0.081 Uiso 1 1 calc R U . . .
C32 C 0.0592(2) 0.1142(5) 0.2449(2) 0.0656(16) Uani 1 1 d . . . . .
C33 C 0.03290(18) 0.0971(5) 0.2700(2) 0.0708(18) Uani 1 1 d . . . . .
H33 H 0.010943 0.138176 0.269425 0.085 Uiso 1 1 calc R U . . .
C35 C 0.0944(3) -0.0210(7) 0.2747(3) 0.100(3) Uani 1 1 d . . . . .
H35 H 0.116602 -0.061816 0.276386 0.120 Uiso 1 1 calc R U . . .
C36 C 0.0908(4) 0.0544(7) 0.2466(3) 0.099(3) Uani 1 1 d . . . . .
H36 H 0.109675 0.063927 0.229186 0.119 Uiso 1 1 calc R U . . .
C37 C 0.16896(19) 0.0202(4) 0.4620(2) 0.0582(13) Uani 1 1 d . . . . .
C38 C 0.1688(2) -0.0752(4) 0.4591(2) 0.0644(16) Uani 1 1 d . . . . .
H38 H 0.186193 -0.111109 0.480515 0.077 Uiso 1 1 calc R U . . .
C39 C 0.1432(2) -0.1178(4) 0.4252(2) 0.0668(16) Uani 1 1 d . . . . .
H39 H 0.143269 -0.183534 0.424030 0.080 Uiso 1 1 calc R U . . .
C40 C 0.1186(3) 0.0224(5) 0.3970(3) 0.089(3) Uani 1 1 d . . . . .
H40 H 0.100488 0.056880 0.375573 0.106 Uiso 1 1 calc R U . . .
C41 C 0.1433(3) 0.0688(5) 0.4291(3) 0.086(3) Uani 1 1 d . . . . .
H41 H 0.143203 0.134577 0.429262 0.104 Uiso 1 1 calc R U . . .
C42 C 0.19566(18) 0.0697(4) 0.49821(19) 0.0551(12) Uani 1 1 d . . . . .
C43 C 0.21531(18) 0.2037(4) 0.5328(2) 0.0564(13) Uani 1 1 d . . . . .
C44 C 0.24794(19) 0.0718(4) 0.5551(2) 0.0590(13) Uani 1 1 d . . . . .
C45 C 0.2118(2) 0.3051(4) 0.5357(2) 0.0620(14) Uani 1 1 d . . . . .
C46 C 0.1817(3) 0.3531(5) 0.5086(3) 0.086(2) Uani 1 1 d . . . . .
H46 H 0.162383 0.321493 0.487290 0.103 Uiso 1 1 calc R U . . .
C47 C 0.1798(3) 0.4497(6) 0.5127(3) 0.091(3) Uani 1 1 d . . . . .
H47 H 0.158828 0.483001 0.494097 0.109 Uiso 1 1 calc R U . . .
C48 C 0.2354(3) 0.4509(5) 0.5671(3) 0.087(2) Uani 1 1 d . . . . .
H48 H 0.254524 0.485452 0.587474 0.104 Uiso 1 1 calc R U . . .
C49 C 0.2397(3) 0.3549(5) 0.5659(3) 0.091(3) Uani 1 1 d . . . . .
H49 H 0.261179 0.324343 0.585138 0.110 Uiso 1 1 calc R U . . .
C50 C 0.2814(2) 0.0236(4) 0.5861(2) 0.0673(17) Uani 1 1 d . . . . .
C51 C 0.3094(2) 0.0733(4) 0.6155(3) 0.082(2) Uani 1 1 d . . . . .
H51 H 0.307895 0.138866 0.616586 0.099 Uiso 1 1 calc R U . . .
C52 C 0.3395(2) 0.0264(5) 0.6431(3) 0.083(2) Uani 1 1 d . . . . .
H52 H 0.358701 0.061220 0.663169 0.100 Uiso 1 1 calc R U . . .
C53 C 0.3166(2) -0.1129(4) 0.6144(3) 0.076(2) Uani 1 1 d . . . . .
H53 H 0.319229 -0.178307 0.613815 0.091 Uiso 1 1 calc R U . . .
C54 C 0.2854(2) -0.0718(4) 0.5852(2) 0.0701(18) Uani 1 1 d . . . . .
H54 H 0.266949 -0.108147 0.564877 0.084 Uiso 1 1 calc R U . . .
C55 C 0.49731(18) 0.0771(4) 0.69653(19) 0.0604(14) Uani 1 1 d . . . . .
C56 C 0.4959(2) -0.0071(5) 0.6740(2) 0.0730(17) Uani 1 1 d . . . . .
H56 H 0.516207 -0.022199 0.658875 0.088 Uiso 1 1 calc R U . . .
C57 C 0.4647(2) -0.0667(5) 0.6743(2) 0.0720(17) Uani 1 1 d . . . . .
H57 H 0.463529 -0.122936 0.658622 0.086 Uiso 1 1 calc R U . . .
C58 C 0.4382(2) 0.0292(5) 0.7184(2) 0.0702(17) Uani 1 1 d . . . . .
H58 H 0.418459 0.041530 0.734523 0.084 Uiso 1 1 calc R U . . .
C59 C 0.46865(19) 0.0931(5) 0.7192(2) 0.0657(16) Uani 1 1 d . . . . .
H59 H 0.469478 0.148252 0.735530 0.079 Uiso 1 1 calc R U . . .
C60 C 0.53001(18) 0.1461(4) 0.69524(19) 0.0600(14) Uani 1 1 d . . . . .
C61 C 0.5814(2) 0.1950(5) 0.6680(2) 0.0700(16) Uani 1 1 d . . . . .
C62 C 0.5604(2) 0.2794(4) 0.71773(19) 0.0606(14) Uani 1 1 d . . . . .
C63 C 0.5632(2) 0.3655(5) 0.74348(18) 0.0651(16) Uani 1 1 d . . . . .
C64 C 0.5356(2) 0.3825(5) 0.7690(2) 0.074(2) Uani 1 1 d . . . . .
H64 H 0.514010 0.340693 0.768747 0.089 Uiso 1 1 calc R U . . .
C65 C 0.5399(2) 0.4608(5) 0.7947(2) 0.077(2) Uani 1 1 d . . . . .
H65 H 0.521412 0.471482 0.812491 0.092 Uiso 1 1 calc R U . . .
C66 C 0.5947(3) 0.5085(6) 0.7685(3) 0.087(2) Uani 1 1 d . . . . .
H66 H 0.614756 0.553757 0.767582 0.104 Uiso 1 1 calc R U . . .
C67 C 0.5924(3) 0.4328(6) 0.7429(3) 0.087(2) Uani 1 1 d . . . . .
H67 H 0.610713 0.425671 0.724626 0.105 Uiso 1 1 calc R U . . .
C68 C 0.6103(3) 0.1804(5) 0.6401(3) 0.0777(18) Uani 1 1 d . . . . .
C69 C 0.6477(3) 0.2178(8) 0.6495(3) 0.097(3) Uani 1 1 d . . . . .
H69 H 0.656285 0.253779 0.674817 0.116 Uiso 1 1 calc R U . . .
C70 C 0.6736(3) 0.2034(8) 0.6220(3) 0.095(2) Uani 1 1 d . . . . .
H70 H 0.699296 0.232389 0.628649 0.114 Uiso 1 1 calc R U . . .
C71 C 0.6272(4) 0.1106(8) 0.5786(4) 0.118(4) Uani 1 1 d . . . . .
H71 H 0.620014 0.071256 0.554207 0.142 Uiso 1 1 calc R U . . .
C72 C 0.5989(4) 0.1226(8) 0.6035(4) 0.110(3) Uani 1 1 d . . . . .
H72 H 0.573223 0.093450 0.596371 0.132 Uiso 1 1 calc R U . . .
C34 C 0.0377(2) 0.0200(5) 0.2967(2) 0.0699(17) Uani 1 1 d . . . . .
H34 H 0.018610 0.008538 0.313760 0.084 Uiso 1 1 calc R U . . .
C101 C 0.0501(5) 0.4637(13) 0.4491(6) 0.116(7) Uani 0.5 1 d D U P . .
C102 C 0.0810(5) 0.4934(15) 0.4308(5) 0.126(9) Uani 0.5 1 d D U P . .
H102 H 0.103427 0.455475 0.429298 0.151 Uiso 0.5 1 calc R U P . .
C103 C 0.0768(8) 0.5821(15) 0.4150(7) 0.147(11) Uani 0.5 1 d D U P . .
H103 H 0.096833 0.606679 0.401659 0.177 Uiso 0.5 1 calc R U P . .
C104 C 0.0444(9) 0.6358(16) 0.4179(8) 0.158(12) Uani 0.5 1 d D U P . .
H104 H 0.043979 0.699108 0.409731 0.190 Uiso 0.5 1 calc R U P . .
C105 C 0.0126(8) 0.6000(15) 0.4323(7) 0.151(11) Uani 0.5 1 d D U P . .
H105 H -0.010688 0.636531 0.432118 0.182 Uiso 0.5 1 calc R U P . .
C106 C 0.0148(6) 0.5108(15) 0.4470(8) 0.123(7) Uani 0.5 1 d D U P . .
H106 H -0.007381 0.482494 0.455499 0.148 Uiso 0.5 1 calc R U P . .
C107 C 0.0512(5) 0.3667(14) 0.4666(6) 0.100(5) Uani 0.5 1 d D U P . .
H107 H 0.028863 0.349562 0.480866 0.119 Uiso 0.5 1 calc R U P . .
O108 O 0.0908(5) 0.3413(13) 0.4888(5) 0.134(6) Uani 0.5 1 d D U P . .
C109 C 0.0681(7) 0.2964(14) 0.4489(6) 0.115(6) Uani 0.5 1 d D U P . .
H109 H 0.077288 0.311841 0.422029 0.138 Uiso 0.5 1 calc R U P . .
C110 C 0.0580(8) 0.1935(13) 0.4546(6) 0.122(7) Uani 0.5 1 d D U P . .
C111 C 0.0365(10) 0.1467(14) 0.4188(7) 0.141(9) Uani 0.5 1 d D U P . .
H111 H 0.029629 0.175064 0.391252 0.169 Uiso 0.5 1 calc R U P . .
C112 C 0.0259(13) 0.0580(17) 0.4252(9) 0.170(12) Uani 0.5 1 d D U P . .
H112 H 0.008243 0.026113 0.402414 0.204 Uiso 0.5 1 calc R U P . .
C113 C 0.0397(12) 0.014(2) 0.4633(9) 0.173(12) Uani 0.5 1 d D U P . .
H113 H 0.033222 -0.049601 0.466529 0.208 Uiso 0.5 1 calc R U P . .
C114 C 0.0633(12) 0.0614(17) 0.4969(8) 0.165(11) Uani 0.5 1 d D U P . .
H114 H 0.077042 0.029179 0.521921 0.198 Uiso 0.5 1 calc R U P . .
C115 C 0.0668(12) 0.1545(15) 0.4946(7) 0.150(10) Uani 0.5 1 d D U P . .
H115 H 0.075153 0.191242 0.519708 0.181 Uiso 0.5 1 calc R U P . .
C201 C -0.1108(8) 0.303(3) 0.3390(9) 0.174(13) Uani 0.439(10) 1 d D U P D 2
C202 C -0.1039(10) 0.272(3) 0.3006(8) 0.152(14) Uani 0.439(10) 1 d D U P D 2
H202 H -0.118813 0.296229 0.273973 0.183 Uiso 0.439(10) 1 calc R U P D 2
C203 C -0.0751(11) 0.206(3) 0.3017(9) 0.165(14) Uani 0.439(10) 1 d D U P D 2
H203 H -0.070263 0.183391 0.275235 0.198 Uiso 0.439(10) 1 calc R U P D 2
C204 C -0.0529(13) 0.170(4) 0.3392(9) 0.203(17) Uani 0.439(10) 1 d D U P D 2
H204 H -0.032087 0.125887 0.339383 0.244 Uiso 0.439(10) 1 calc R U P D 2
C205 C -0.0623(15) 0.200(4) 0.3768(9) 0.232(19) Uani 0.439(10) 1 d D U P D 2
H205 H -0.049028 0.171949 0.403096 0.279 Uiso 0.439(10) 1 calc R U P D 2
C206 C -0.0898(13) 0.270(4) 0.3784(8) 0.211(17) Uani 0.439(10) 1 d D U P D 2
H206 H -0.094130 0.293472 0.404881 0.253 Uiso 0.439(10) 1 calc R U P D 2
C207 C -0.1453(9) 0.371(3) 0.3396(8) 0.171(12) Uani 0.439(10) 1 d D U P D 2
H207 H -0.149127 0.423810 0.318991 0.205 Uiso 0.439(10) 1 calc R U P D 2
O208 O -0.1462(7) 0.390(2) 0.3834(7) 0.162(9) Uani 0.439(10) 1 d D U P D 2
C209 C -0.1782(8) 0.340(3) 0.3531(10) 0.172(12) Uani 0.439(10) 1 d D U P D 2
H209 H -0.179746 0.271396 0.357602 0.206 Uiso 0.439(10) 1 calc R U P D 2
C210 C -0.2194(8) 0.394(3) 0.3422(13) 0.189(15) Uani 0.439(10) 1 d D U P D 2
C211 C -0.2555(10) 0.345(3) 0.3379(13) 0.23(2) Uani 0.439(10) 1 d D U P D 2
H211 H -0.255424 0.280037 0.342152 0.280 Uiso 0.439(10) 1 calc R U P D 2
C212 C -0.2909(10) 0.393(4) 0.3276(14) 0.21(2) Uani 0.439(10) 1 d D U P D 2
H212 H -0.315860 0.360988 0.322774 0.258 Uiso 0.439(10) 1 calc R U P D 2
C213 C -0.2909(12) 0.488(4) 0.3241(15) 0.22(2) Uani 0.439(10) 1 d D U P D 2
H213 H -0.315300 0.521792 0.320169 0.268 Uiso 0.439(10) 1 calc R U P D 2
C214 C -0.2546(14) 0.532(3) 0.3264(19) 0.26(2) Uani 0.439(10) 1 d D U P D 2
H214 H -0.254960 0.596509 0.320402 0.308 Uiso 0.439(10) 1 calc R U P D 2
C215 C -0.2177(12) 0.488(3) 0.3369(15) 0.211(19) Uani 0.439(10) 1 d D U P D 2
H215 H -0.192870 0.520344 0.340319 0.254 Uiso 0.439(10) 1 calc R U P D 2
C301 C 0.1019(7) -0.1075(15) 0.5742(7) 0.154(11) Uani 0.4 1 d D U P . .
C302 C 0.1129(8) -0.1484(14) 0.5401(7) 0.126(10) Uani 0.4 1 d D U P . .
H302 H 0.138935 -0.140809 0.534401 0.152 Uiso 0.4 1 calc R U P . .
C303 C 0.0836(9) -0.201(2) 0.5147(9) 0.164(13) Uani 0.4 1 d D U P . .
H303 H 0.089339 -0.230878 0.490130 0.197 Uiso 0.4 1 calc R U P . .
C304 C 0.0465(9) -0.212(2) 0.5235(10) 0.167(13) Uani 0.4 1 d D U P . .
H304 H 0.027007 -0.250607 0.505408 0.200 Uiso 0.4 1 calc R U P . .
C305 C 0.0369(8) -0.169(2) 0.5581(10) 0.155(13) Uani 0.4 1 d D U P . .
H305 H 0.010696 -0.175977 0.563672 0.186 Uiso 0.4 1 calc R U P . .
C306 C 0.0654(6) -0.1163(16) 0.5846(7) 0.118(10) Uani 0.4 1 d D U P . .
H306 H 0.059965 -0.086734 0.609255 0.142 Uiso 0.4 1 calc R U P . .
C307 C 0.1311(7) -0.0415(17) 0.6011(8) 0.129(9) Uani 0.4 1 d D U P . .
H307 H 0.121133 -0.010331 0.624726 0.155 Uiso 0.4 1 calc R U P . .
O308 O 0.1505(9) 0.018(2) 0.5759(9) 0.192(12) Uani 0.4 1 d D U P . .
C309 C 0.1713(9) -0.050(2) 0.6080(11) 0.176(14) Uani 0.4 1 d D U P . .
H309 H 0.181407 -0.107567 0.596123 0.211 Uiso 0.4 1 calc R U P . .
C310 C 0.2008(8) -0.003(2) 0.6456(9) 0.218(17) Uani 0.4 1 d D U P . .
C311 C 0.2372(10) -0.047(3) 0.6625(13) 0.25(2) Uani 0.4 1 d D U P . .
H311 H 0.243658 -0.105332 0.652397 0.295 Uiso 0.4 1 calc R U P . .
C312 C 0.2630(13) 0.000(4) 0.6944(14) 0.24(2) Uani 0.4 1 d D U P . .
H312 H 0.287554 -0.029083 0.708346 0.282 Uiso 0.4 1 calc R U P . .
C313 C 0.2546(15) 0.085(4) 0.7069(14) 0.24(2) Uani 0.4 1 d D U P . .
H313 H 0.275229 0.122094 0.724221 0.285 Uiso 0.4 1 calc R U P . .
C314 C 0.2159(16) 0.119(3) 0.6943(15) 0.25(2) Uani 0.4 1 d D U P . .
H314 H 0.208296 0.173389 0.707393 0.296 Uiso 0.4 1 calc R U P . .
C315 C 0.1887(13) 0.075(3) 0.6633(12) 0.219(19) Uani 0.4 1 d D U P . .
H315 H 0.161910 0.097599 0.654073 0.262 Uiso 0.4 1 calc R U P . .
C401 C -0.2444(7) 0.826(2) 0.2211(9) 0.200(13) Uani 0.561(10) 1 d D U P D 1
C402 C -0.2070(7) 0.812(2) 0.2133(9) 0.188(14) Uani 0.561(10) 1 d D U P D 1
H402 H -0.190519 0.762313 0.226250 0.226 Uiso 0.561(10) 1 calc R U P D 1
C403 C -0.1939(7) 0.872(3) 0.1868(10) 0.191(14) Uani 0.561(10) 1 d D U P D 1
H403 H -0.168464 0.861461 0.179982 0.229 Uiso 0.561(10) 1 calc R U P D 1
C404 C -0.2159(8) 0.948(3) 0.1693(10) 0.211(16) Uani 0.561(10) 1 d D U P D 1
H404 H -0.206448 0.989334 0.150596 0.253 Uiso 0.561(10) 1 calc R U P D 1
C405 C -0.2518(9) 0.960(2) 0.1802(10) 0.217(15) Uani 0.561(10) 1 d D U P D 1
H405 H -0.265910 1.016469 0.172158 0.260 Uiso 0.561(10) 1 calc R U P D 1
C406 C -0.2691(6) 0.896(2) 0.2021(10) 0.195(14) Uani 0.561(10) 1 d D U P D 1
H406 H -0.296588 0.899373 0.203953 0.234 Uiso 0.561(10) 1 calc R U P D 1
C407 C -0.2608(8) 0.769(3) 0.2539(11) 0.212(14) Uani 0.561(10) 1 d D U P D 1
H407 H -0.290145 0.773611 0.253874 0.255 Uiso 0.561(10) 1 calc R U P D 1
O408 O -0.2315(8) 0.775(3) 0.2941(11) 0.246(14) Uani 0.561(10) 1 d D U P D 1
C409 C -0.2405(11) 0.689(2) 0.2669(14) 0.254(16) Uani 0.561(10) 1 d D U P D 1
H409 H -0.219953 0.667254 0.251160 0.305 Uiso 0.561(10) 1 calc R U P D 1
C410 C -0.2632(9) 0.615(2) 0.2894(10) 0.31(2) Uani 0.561(10) 1 d D U P D 1
C411 C -0.2953(9) 0.639(2) 0.3069(15) 0.26(2) Uani 0.561(10) 1 d D U P D 1
H411 H -0.306855 0.699544 0.303261 0.311 Uiso 0.561(10) 1 calc R U P D 1
C412 C -0.3096(11) 0.573(3) 0.3297(15) 0.27(2) Uani 0.561(10) 1 d D U P D 1
H412 H -0.326563 0.590087 0.348262 0.322 Uiso 0.561(10) 1 calc R U P D 1
C413 C -0.3001(16) 0.481(3) 0.326(2) 0.33(3) Uani 0.561(10) 1 d D U P D 1
H413 H -0.314847 0.433535 0.336976 0.391 Uiso 0.561(10) 1 calc R U P D 1
C414 C -0.2688(18) 0.459(3) 0.308(2) 0.36(3) Uani 0.561(10) 1 d D U P D 1
H414 H -0.261451 0.395746 0.305885 0.429 Uiso 0.561(10) 1 calc R U P D 1
C415 C -0.2477(15) 0.526(3) 0.291(2) 0.32(2) Uani 0.561(10) 1 d D U P D 1
H415 H -0.223704 0.512569 0.282196 0.388 Uiso 0.561(10) 1 calc R U P D 1
C501 C -0.052(3) 0.333(6) 0.379(2) 0.26(4) Uani 0.3 1 d D U P E 1
H50A H -0.031537 0.298535 0.399191 0.389 Uiso 0.3 1 calc R U P E 1
H50B H -0.038865 0.385292 0.367176 0.389 Uiso 0.3 1 calc R U P E 1
H50C H -0.072342 0.357333 0.393042 0.389 Uiso 0.3 1 calc R U P E 1
C502 C -0.0722(18) 0.269(5) 0.3412(17) 0.28(3) Uani 0.3 1 d D U P E 1
C503 C -0.093(3) 0.193(6) 0.363(3) 0.31(5) Uani 0.3 1 d D U P E 1
H50D H -0.072320 0.160563 0.384752 0.461 Uiso 0.3 1 calc R U P E 1
H50E H -0.112564 0.221690 0.377333 0.461 Uiso 0.3 1 calc R U P E 1
H50F H -0.106547 0.148746 0.341537 0.461 Uiso 0.3 1 calc R U P E 1
C504 C -0.041(2) 0.219(6) 0.321(3) 0.21(3) Uani 0.3 1 d D U P E 1
H50G H -0.021232 0.187537 0.343650 0.322 Uiso 0.3 1 calc R U P E 1
H50H H -0.055005 0.172411 0.300330 0.322 Uiso 0.3 1 calc R U P E 1
H50I H -0.027429 0.263370 0.306160 0.322 Uiso 0.3 1 calc R U P E 1
C505 C -0.105(2) 0.282(5) 0.2671(18) 0.21(3) Uani 0.3 1 d D U P E 1
H50J H -0.126166 0.316838 0.247095 0.315 Uiso 0.3 1 calc R U P E 1
H50K H -0.079215 0.290677 0.259045 0.315 Uiso 0.3 1 calc R U P E 1
H50L H -0.112160 0.216379 0.265810 0.315 Uiso 0.3 1 calc R U P E 1
O506 O -0.1022(17) 0.316(5) 0.3100(19) 0.26(3) Uani 0.3 1 d D U P E 1
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N6 Zn2A N7 104.3(3) . . ?
N6 Zn2A Cl3A 101.5(4) . . ?
N7 Zn2A Cl3A 104.3(4) . . ?
N6 Zn2A Cl4A 111.5(4) . . ?
N7 Zn2A Cl4A 111.4(4) . . ?
Cl3A Zn2A Cl4A 122.1(3) . . ?
N7 Zn2B Cl4B 97.8(4) . . ?
N7 Zn2B N6 97.4(4) . . ?
Cl4B Zn2B N6 100.5(4) . . ?
N7 Zn2B Cl3B 118.3(4) . . ?
Cl4B Zn2B Cl3B 123.1(4) . . ?
N6 Zn2B Cl3B 115.2(4) . . ?
N24 Zn6A N17 102.1(3) . 3_545 ?
N24 Zn6A Cl1C 107.9(3) . . ?
N17 Zn6A Cl1C 109.2(2) 3_545 . ?
N24 Zn6A Cl2C 108.8(3) . . ?
N17 Zn6A Cl2C 105.2(2) 3_545 . ?
Cl1C Zn6A Cl2C 121.87(16) . . ?
N24 Zn6B Cl2D 126.8(11) . . ?
N24 Zn6B Cl1D 90.9(11) . . ?
Cl2D Zn6B Cl1D 122.2(13) . . ?
N24 Zn6B N17 93.2(7) . 3_545 ?
N1 Zn1A N23 98.8(4) . 3_454 ?
N1 Zn1A Cl1A 108.8(5) . . ?
N23 Zn1A Cl1A 105.7(6) 3_454 . ?
N1 Zn1A Cl2A 110.5(7) . . ?
N23 Zn1A Cl2A 106.7(5) 3_454 . ?
Cl1A Zn1A Cl2A 123.3(7) . . ?
N23 Zn1B N1 97.6(4) 3_454 . ?
N23 Zn1B Cl2B 110.9(6) 3_454 . ?
N1 Zn1B Cl2B 103.0(5) . . ?
N23 Zn1B Cl1B 108.3(5) 3_454 . ?
N1 Zn1B Cl1B 107.7(4) . . ?
Cl2B Zn1B Cl1B 125.5(6) . . ?
C4 N1 C3 118.9(6) . . ?
C4 N1 Zn1A 124.2(5) . . ?
C3 N1 Zn1A 116.9(5) . . ?
C4 N1 Zn1B 120.1(5) . . ?
C3 N1 Zn1B 120.5(5) . . ?
C5 C1 C2 119.7(6) . . ?
C5 C1 C6 119.5(6) . . ?
C2 C1 C6 120.9(5) . . ?
C7 N2 C6 114.6(5) . . ?
C1 C2 C3 118.6(6) . . ?
N5 Zn3 N11 102.2(2) 3_445 . ?
N5 Zn3 Cl6 107.0(2) 3_445 . ?
N11 Zn3 Cl6 105.12(19) . . ?
N5 Zn3 Cl5 105.87(17) 3_445 . ?
N11 Zn3 Cl5 108.0(2) . . ?
Cl6 Zn3 Cl5 126.28(12) . . ?
C6 N3 C8 115.2(5) . . ?
N1 C3 C2 121.8(6) . . ?
N12 Zn4 N13 100.6(2) . . ?
N12 Zn4 Cl7 104.7(2) . . ?
N13 Zn4 Cl7 109.2(2) . . ?
N12 Zn4 Cl8 109.2(2) . . ?
N13 Zn4 Cl8 106.6(2) . . ?
Cl7 Zn4 Cl8 124.11(14) . . ?
C8 N4 C7 115.0(5) . . ?
N1 C4 C5 123.1(6) . . ?
C22 N7 C21 117.7(10) . . ?
C22 N7 Zn2A 125.2(9) . . ?
C21 N7 Zn2A 117.1(9) . . ?
C22 N7 Zn2B 103.7(9) . . ?
C21 N7 Zn2B 137.2(9) . . ?
N2 C7 N4 125.6(6) . . ?
N2 C7 C14 117.8(6) . . ?
N4 C7 C14 116.6(6) . . ?
C17 N6 C16 117.0(8) . . ?
C17 N6 Zn2A 117.2(8) . . ?
C16 N6 Zn2A 125.8(9) . . ?
C17 N6 Zn2B 140.3(8) . . ?
C16 N6 Zn2B 102.7(8) . . ?
N2 C6 N3 125.1(5) . . ?
N2 C6 C1 116.6(5) . . ?
N3 C6 C1 118.4(5) . . ?
N19 Zn5 N18 103.5(2) . . ?
N19 Zn5 Cl9 108.31(18) . . ?
N18 Zn5 Cl9 105.52(19) . . ?
N19 Zn5 Cl10 105.36(19) . . ?
N18 Zn5 Cl10 106.4(2) . . ?
Cl9 Zn5 Cl10 125.76(11) . . ?
C11 N5 C12 117.5(6) . . ?
C11 N5 Zn3 121.2(4) . 3 ?
C12 N5 Zn3 121.2(4) . 3 ?
C1 C5 C4 117.7(6) . . ?
C26 N9 C25 113.6(6) . . ?
C10 C9 C13 118.8(6) . . ?
C10 C9 C8 120.6(5) . . ?
C13 C9 C8 120.6(6) . . ?
C25 N8 C24 113.8(6) . . ?
N4 C8 N3 124.5(6) . . ?
N4 C8 C9 118.0(6) . . ?
N3 C8 C9 117.4(6) . . ?
C26 N10 C24 114.2(6) . . ?
C11 C10 C9 118.7(6) . . ?
C29 N11 C30 118.9(7) . . ?
C29 N11 Zn3 119.8(5) . . ?
C30 N11 Zn3 121.2(6) . . ?
N5 C11 C10 123.4(6) . . ?
C12 C13 C9 118.6(6) . . ?
C39 N13 C40 116.6(5) . . ?
C39 N13 Zn4 121.4(4) . . ?
C40 N13 Zn4 121.9(4) . . ?
C35 N12 C34 118.1(6) . . ?
C35 N12 Zn4 120.6(5) . . ?
C34 N12 Zn4 120.6(6) . . ?
N5 C12 C13 123.0(6) . . ?
C44 N14 C42 114.9(5) . . ?
C15 C14 C18 118.7(7) . . ?
C15 C14 C7 119.5(7) . . ?
C18 C14 C7 121.7(7) . . ?
C14 C15 C16 117.9(10) . . ?
C43 N15 C42 114.8(5) . . ?
N6 C16 C15 123.2(11) . . ?
C43 N16 C44 113.7(5) . . ?
C48 N17 C47 120.6(6) . . ?
C48 N17 Zn6A 120.2(5) . 3_455 ?
C47 N17 Zn6A 119.2(5) . 3_455 ?
C48 N17 Zn6B 144.2(8) . 3_455 ?
C47 N17 Zn6B 95.1(7) . 3_455 ?
Zn6A N17 Zn6B 24.3(5) 3_455 3_455 ?
N6 C17 C18 126.0(11) . . ?
C17 C18 C14 117.1(10) . . ?
C53 N18 C52 117.6(6) . . ?
C53 N18 Zn5 120.4(5) . . ?
C52 N18 Zn5 121.9(4) . . ?
C20 C19 C23 118.5(10) . . ?
C20 C19 C24 121.0(8) . . ?
C23 C19 C24 120.5(9) . . ?
C57 N19 C58 117.5(6) . . ?
C57 N19 Zn5 121.7(4) . . ?
C58 N19 Zn5 120.4(5) . . ?
C60 N21 C62 114.5(6) . . ?
N7 C21 C20 124.4(13) . . ?
C21 C20 C19 119.3(11) . . ?
C60 N20 C61 114.1(6) . . ?
N7 C22 C23 123.8(12) . . ?
C62 N22 C61 114.5(6) . . ?
N8 C25 N9 125.5(6) . . ?
N8 C25 C27 118.2(6) . . ?
N9 C25 C27 116.3(7) . . ?
N10 C24 N8 127.1(8) . . ?
N10 C24 C19 116.2(7) . . ?
N8 C24 C19 116.7(7) . . ?
C70 N24 C71 115.6(8) . . ?
C70 N24 Zn6A 122.3(6) . . ?
C71 N24 Zn6A 122.1(7) . . ?
C70 N24 Zn6B 141.3(8) . . ?
C71 N24 Zn6B 99.3(8) . . ?
C19 C23 C22 116.2(13) . . ?
C66 N23 C65 118.9(7) . . ?
C66 N23 Zn1B 123.7(6) . 3_546 ?
C65 N23 Zn1B 116.9(7) . 3_546 ?
C66 N23 Zn1A 116.6(7) . 3_546 ?
C65 N23 Zn1A 123.6(8) . 3_546 ?
C31 C27 C28 119.0(7) . . ?
C31 C27 C25 121.5(6) . . ?
C28 C27 C25 119.5(8) . . ?
N10 C26 N9 125.7(6) . . ?
N10 C26 C32 119.1(6) . . ?
N9 C26 C32 115.2(6) . . ?
C27 C28 C29 118.2(9) . . ?
N11 C29 C28 121.7(8) . . ?
N11 C30 C31 123.1(8) . . ?
C27 C31 C30 118.6(7) . . ?
C33 C32 C36 118.7(7) . . ?
C33 C32 C26 122.0(6) . . ?
C36 C32 C26 119.3(7) . . ?
C32 C33 C34 120.5(7) . . ?
N12 C35 C36 123.3(8) . . ?
C32 C36 C35 118.2(9) . . ?
C38 C37 C41 117.3(6) . . ?
C38 C37 C42 121.8(5) . . ?
C41 C37 C42 120.9(5) . . ?
C39 C38 C37 119.5(5) . . ?
N13 C39 C38 123.4(5) . . ?
C41 C40 N13 123.1(6) . . ?
C40 C41 C37 119.9(6) . . ?
N14 C42 N15 124.7(6) . . ?
N14 C42 C37 118.5(5) . . ?
N15 C42 C37 116.7(5) . . ?
N15 C43 N16 125.8(5) . . ?
N15 C43 C45 117.3(5) . . ?
N16 C43 C45 116.9(5) . . ?
N14 C44 N16 126.1(6) . . ?
N14 C44 C50 118.3(5) . . ?
N16 C44 C50 115.5(5) . . ?
C46 C45 C49 118.1(6) . . ?
C46 C45 C43 121.6(6) . . ?
C49 C45 C43 120.3(6) . . ?
C45 C46 C47 119.2(7) . . ?
N17 C47 C46 121.5(7) . . ?
N17 C48 C49 122.3(7) . . ?
C45 C49 C48 118.3(7) . . ?
C51 C50 C54 118.5(6) . . ?
C51 C50 C44 120.7(6) . . ?
C54 C50 C44 120.7(5) . . ?
C52 C51 C50 118.8(6) . . ?
N18 C52 C51 123.5(6) . . ?
N18 C53 C54 123.1(6) . . ?
C53 C54 C50 118.4(6) . . ?
C59 C55 C56 118.3(6) . . ?
C59 C55 C60 121.8(6) . . ?
C56 C55 C60 119.9(7) . . ?
C57 C56 C55 118.4(8) . . ?
N19 C57 C56 123.5(7) . . ?
N19 C58 C59 122.2(7) . . ?
C55 C59 C58 120.1(6) . . ?
N21 C60 N20 126.1(6) . . ?
N21 C60 C55 116.5(6) . . ?
N20 C60 C55 117.4(5) . . ?
N20 C61 N22 124.9(7) . . ?
N20 C61 C68 117.9(6) . . ?
N22 C61 C68 117.2(7) . . ?
N22 C62 N21 125.8(6) . . ?
N22 C62 C63 116.0(6) . . ?
N21 C62 C63 118.2(6) . . ?
C67 C63 C64 117.3(7) . . ?
C67 C63 C62 122.4(7) . . ?
C64 C63 C62 120.3(6) . . ?
C65 C64 C63 119.7(8) . . ?
N23 C65 C64 121.2(9) . . ?
N23 C66 C67 122.7(8) . . ?
C66 C67 C63 120.0(9) . . ?
C69 C68 C72 119.0(9) . . ?
C69 C68 C61 121.9(8) . . ?
C72 C68 C61 119.0(7) . . ?
C68 C69 C70 119.9(9) . . ?
N24 C70 C69 123.5(9) . . ?
N24 C71 C72 125.2(9) . . ?
C71 C72 C68 116.8(9) . . ?
N12 C34 C33 121.3(7) . . ?
C106 C101 C102 124.6(15) . . ?
C106 C101 C107 115.4(14) . . ?
C102 C101 C107 119.3(14) . . ?
C103 C102 C101 114.8(16) . . ?
C104 C103 C102 121.6(18) . . ?
C103 C104 C105 121.1(19) . . ?
C106 C105 C104 119.0(18) . . ?
C101 C106 C105 117.8(17) . . ?
C109 C107 O108 64.5(12) . . ?
C109 C107 C101 121.3(15) . . ?
O108 C107 C101 111.5(15) . . ?
C107 O108 C109 55.5(11) . . ?
C107 C109 O108 60.0(12) . . ?
C107 C109 C110 123.1(19) . . ?
O108 C109 C110 114.0(14) . . ?
C115 C110 C111 122.2(18) . . ?
C115 C110 C109 120.0(15) . . ?
C111 C110 C109 117.5(14) . . ?
C112 C111 C110 116.5(19) . . ?
C111 C112 C113 122(2) . . ?
C112 C113 C114 119(2) . . ?
C115 C114 C113 120(2) . . ?
C114 C115 C110 117.3(19) . . ?
C202 C201 C206 123(2) . . ?
C202 C201 C207 120(2) . . ?
C206 C201 C207 117(2) . . ?
C203 C202 C201 118(2) . . ?
C204 C203 C202 123(2) . . ?
C203 C204 C205 117(3) . . ?
C204 C205 C206 124(3) . . ?
C201 C206 C205 116(2) . . ?
C209 C207 O208 63.8(15) . . ?
C209 C207 C201 119(3) . . ?
O208 C207 C201 109(2) . . ?
C207 O208 C209 55.8(14) . . ?
C207 C209 O208 60.5(15) . . ?
C207 C209 C210 121(3) . . ?
O208 C209 C210 113(3) . . ?
C215 C210 C211 123(3) . . ?
C215 C210 C209 117(2) . . ?
C211 C210 C209 120(3) . . ?
C212 C211 C210 118(2) . . ?
C213 C212 C211 121(3) . . ?
C212 C213 C214 119(3) . . ?
C213 C214 C215 123(3) . . ?
C210 C215 C214 115(3) . . ?
C306 C301 C302 125.7(17) . . ?
C306 C301 C307 116.3(16) . . ?
C302 C301 C307 117.9(16) . . ?
C303 C302 C301 115.0(18) . . ?
C304 C303 C302 122(2) . . ?
C303 C304 C305 121(2) . . ?
C306 C305 C304 119(2) . . ?
C301 C306 C305 117.5(19) . . ?
C309 C307 O308 64.5(13) . . ?
C309 C307 C301 123(2) . . ?
O308 C307 C301 112.9(19) . . ?
C307 O308 C309 54.6(12) . . ?
C307 C309 O308 60.9(13) . . ?
C307 C309 C310 123(2) . . ?
O308 C309 C310 111.2(19) . . ?
C315 C310 C311 123(2) . . ?
C315 C310 C309 119.1(18) . . ?
C311 C310 C309 117.6(18) . . ?
C312 C311 C310 116(2) . . ?
C313 C312 C311 122(3) . . ?
C312 C313 C314 119(3) . . ?
C315 C314 C313 120(3) . . ?
C314 C315 C310 118(2) . . ?
C402 C401 C406 122(2) . . ?
C402 C401 C407 123(2) . . ?
C406 C401 C407 114(2) . . ?
C403 C402 C401 118(2) . . ?
C402 C403 C404 123(2) . . ?
C405 C404 C403 116(3) . . ?
C404 C405 C406 124(2) . . ?
C401 C406 C405 115.8(18) . . ?
C409 C407 O408 64.8(16) . . ?
C409 C407 C401 115(2) . . ?
O408 C407 C401 107(2) . . ?
C407 O408 C409 55.2(14) . . ?
C407 C409 O408 60.0(16) . . ?
C407 C409 C410 117(2) . . ?
O408 C409 C410 111(2) . . ?
C411 C410 C415 123(3) . . ?
C411 C410 C409 121(3) . . ?
C415 C410 C409 116(3) . . ?
C412 C411 C410 116(2) . . ?
C411 C412 C413 122(3) . . ?
C414 C413 C412 118(3) . . ?
C413 C414 C415 121(3) . . ?
C410 C415 C414 117(3) . . ?
O506 C502 C504 113(3) . . ?
O506 C502 C501 112(4) . . ?
C504 C502 C501 112(4) . . ?
O506 C502 C503 109(4) . . ?
C504 C502 C503 106(3) . . ?
C501 C502 C503 104(3) . . ?
C502 O506 C505 113(4) . . ?
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
Zn2A N6 2.066(7) . ?
Zn2A N7 2.069(8) . ?
Zn2A Cl3A 2.187(5) . ?
Zn2A Cl4A 2.190(5) . ?
Zn2B N7 2.135(9) . ?
Zn2B Cl4B 2.169(9) . ?
Zn2B N6 2.211(10) . ?
Zn2B Cl3B 2.215(12) . ?
Zn6A N24 2.026(8) . ?
Zn6A N17 2.060(6) 3_545 ?
Zn6A Cl1C 2.189(3) . ?
Zn6A Cl2C 2.210(4) . ?
Zn6B N24 2.083(19) . ?
Zn6B Cl2D 2.15(4) . ?
Zn6B Cl1D 2.24(2) . ?
Zn6B N17 2.285(14) 3_545 ?
Zn1A N1 2.023(10) . ?
Zn1A N23 2.099(10) 3_454 ?
Zn1A Cl1A 2.157(16) . ?
Zn1A Cl2A 2.246(19) . ?
Zn1B N23 2.032(9) 3_454 ?
Zn1B N1 2.128(9) . ?
Zn1B Cl2B 2.184(16) . ?
Zn1B Cl1B 2.251(12) . ?
N1 C4 1.306(9) . ?
N1 C3 1.338(8) . ?
C1 C5 1.365(9) . ?
C1 C2 1.382(8) . ?
C1 C6 1.489(8) . ?
N2 C7 1.332(9) . ?
N2 C6 1.335(8) . ?
C2 C3 1.386(8) . ?
Zn3 N5 2.048(5) 3_445 ?
Zn3 N11 2.054(6) . ?
Zn3 Cl6 2.206(3) . ?
Zn3 Cl5 2.215(3) . ?
N3 C6 1.337(8) . ?
N3 C8 1.342(8) . ?
Zn4 N12 2.043(6) . ?
Zn4 N13 2.058(5) . ?
Zn4 Cl7 2.209(3) . ?
Zn4 Cl8 2.210(3) . ?
N4 C8 1.333(8) . ?
N4 C7 1.336(9) . ?
C4 C5 1.405(9) . ?
N7 C22 1.308(19) . ?
N7 C21 1.331(17) . ?
C7 C14 1.501(8) . ?
N6 C17 1.279(17) . ?
N6 C16 1.315(16) . ?
Zn5 N19 2.043(6) . ?
Zn5 N18 2.058(5) . ?
Zn5 Cl9 2.208(2) . ?
Zn5 Cl10 2.209(3) . ?
N5 C11 1.334(8) . ?
N5 C12 1.348(9) . ?
N9 C26 1.350(9) . ?
N9 C25 1.355(9) . ?
C9 C10 1.384(9) . ?
C9 C13 1.391(8) . ?
C9 C8 1.475(9) . ?
N8 C25 1.320(10) . ?
N8 C24 1.333(10) . ?
N10 C26 1.316(10) . ?
N10 C24 1.322(10) . ?
C10 C11 1.380(9) . ?
N11 C29 1.289(13) . ?
N11 C30 1.311(10) . ?
C13 C12 1.382(10) . ?
N13 C39 1.337(8) . ?
N13 C40 1.363(9) . ?
N12 C35 1.315(13) . ?
N12 C34 1.336(10) . ?
N14 C44 1.324(8) . ?
N14 C42 1.329(7) . ?
C14 C15 1.367(12) . ?
C14 C18 1.376(11) . ?
C15 C16 1.385(11) . ?
N15 C43 1.331(8) . ?
N15 C42 1.344(7) . ?
N16 C43 1.333(8) . ?
N16 C44 1.341(8) . ?
N17 C48 1.301(11) . ?
N17 C47 1.302(11) . ?
C17 C18 1.363(12) . ?
N18 C53 1.328(8) . ?
N18 C52 1.331(9) . ?
C19 C20 1.389(14) . ?
C19 C23 1.406(14) . ?
C19 C24 1.505(13) . ?
N19 C57 1.338(11) . ?
N19 C58 1.349(9) . ?
N21 C60 1.323(8) . ?
N21 C62 1.324(9) . ?
C21 C20 1.331(17) . ?
N20 C60 1.326(9) . ?
N20 C61 1.334(9) . ?
C22 C23 1.413(19) . ?
N22 C62 1.319(10) . ?
N22 C61 1.345(9) . ?
C25 C27 1.489(10) . ?
N24 C70 1.349(12) . ?
N24 C71 1.350(14) . ?
N23 C66 1.332(13) . ?
N23 C65 1.350(12) . ?
C27 C31 1.338(11) . ?
C27 C28 1.379(12) . ?
C26 C32 1.500(9) . ?
C28 C29 1.414(13) . ?
C30 C31 1.390(10) . ?
C32 C33 1.351(11) . ?
C32 C36 1.367(11) . ?
C33 C34 1.388(10) . ?
C35 C36 1.398(13) . ?
C37 C38 1.381(8) . ?
C37 C41 1.396(8) . ?
C37 C42 1.482(8) . ?
C38 C39 1.371(8) . ?
C40 C41 1.348(10) . ?
C43 C45 1.474(8) . ?
C44 C50 1.501(8) . ?
C45 C46 1.369(10) . ?
C45 C49 1.391(10) . ?
C46 C47 1.404(10) . ?
C48 C49 1.395(10) . ?
C50 C51 1.378(8) . ?
C50 C54 1.386(9) . ?
C51 C52 1.367(9) . ?
C53 C54 1.379(9) . ?
C55 C59 1.356(10) . ?
C55 C56 1.409(9) . ?
C55 C60 1.500(9) . ?
C56 C57 1.369(11) . ?
C58 C59 1.382(10) . ?
C61 C68 1.481(12) . ?
C62 C63 1.482(9) . ?
C63 C67 1.393(11) . ?
C63 C64 1.394(12) . ?
C64 C65 1.385(10) . ?
C66 C67 1.357(12) . ?
C68 C69 1.351(13) . ?
C68 C72 1.417(13) . ?
C69 C70 1.392(15) . ?
C71 C72 1.389(16) . ?
C101 C106 1.367(10) . ?
C101 C102 1.378(10) . ?
C101 C107 1.51(2) . ?
C102 C103 1.372(11) . ?
C103 C104 1.366(11) . ?
C104 C105 1.369(11) . ?
C105 C106 1.367(11) . ?
C107 C109 1.35(2) . ?
C107 O108 1.421(19) . ?
O108 C109 1.48(2) . ?
C109 C110 1.55(3) . ?
C110 C115 1.364(18) . ?
C110 C111 1.385(18) . ?
C111 C112 1.359(19) . ?
C112 C113 1.36(2) . ?
C113 C114 1.37(2) . ?
C114 C115 1.35(2) . ?
C201 C202 1.38(2) . ?
C201 C206 1.38(2) . ?
C201 C207 1.53(3) . ?
C202 C203 1.37(2) . ?
C203 C204 1.36(2) . ?
C204 C205 1.38(2) . ?
C205 C206 1.38(2) . ?
C207 C209 1.36(3) . ?
C207 O208 1.43(2) . ?
O208 C209 1.47(3) . ?
C209 C210 1.57(3) . ?
C210 C215 1.38(2) . ?
C210 C211 1.39(2) . ?
C211 C212 1.37(2) . ?
C212 C213 1.37(2) . ?
C213 C214 1.38(2) . ?
C214 C215 1.38(2) . ?
C301 C306 1.359(11) . ?
C301 C302 1.362(11) . ?
C301 C307 1.50(3) . ?
C302 C303 1.364(12) . ?
C303 C304 1.365(12) . ?
C304 C305 1.370(12) . ?
C305 C306 1.368(12) . ?
C307 C309 1.34(3) . ?
C307 O308 1.44(2) . ?
O308 C309 1.48(2) . ?
C309 C310 1.54(3) . ?
C310 C315 1.36(2) . ?
C310 C311 1.38(2) . ?
C311 C312 1.36(2) . ?
C312 C313 1.35(2) . ?
C313 C314 1.37(2) . ?
C314 C315 1.35(2) . ?
C401 C402 1.362(19) . ?
C401 C406 1.363(19) . ?
C401 C407 1.53(3) . ?
C402 C403 1.36(2) . ?
C403 C404 1.37(2) . ?
C404 C405 1.36(2) . ?
C405 C406 1.37(2) . ?
C407 C409 1.36(3) . ?
C407 O408 1.44(3) . ?
O408 C409 1.50(3) . ?
C409 C410 1.58(3) . ?
C410 C411 1.38(2) . ?
C410 C415 1.38(2) . ?
C411 C412 1.36(2) . ?
C412 C413 1.38(2) . ?
C413 C414 1.37(2) . ?
C414 C415 1.38(2) . ?
C501 C502 1.55(3) . ?
C502 O506 1.42(3) . ?
C502 C504 1.54(3) . ?
C502 C503 1.56(3) . ?
C505 O506 1.43(3) . ?
