#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:49:53 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179817 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/13/7011303.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_7011303
loop_
_publ_author_name
'Cheng He'
'Le-Yong Wang'
'Zhe-Ming Wang'
'Yuan Liu'
'Chun-Sheng Liao'
'Chun-Hua Yan'
_publ_section_title
;
 Self-assembly of tetrahedral M4L6 clusters from a new rigid ligand
;
_journal_issue                   2
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              134
_journal_page_last               135
_journal_paper_doi               10.1039/b110200a
_journal_year                    2002
_chemical_formula_sum            'C168 H161.67 Cl8 N28 O36.33 Zn4'
_chemical_formula_weight         3699.33
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           143
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   29.2594(5)
_cell_length_b                   29.2594(5)
_cell_length_c                   19.9252(2)
_cell_measurement_reflns_used    150191
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.46
_cell_volume                     14772.8(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            122448
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    0.663
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5737
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.980
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2131
_refine_ls_number_reflns         33081
_refine_ls_number_restraints     333
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1536P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.2033
_reflns_number_gt                27334
_reflns_number_total             33081
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110200a.txt
_cod_data_source_block           Zn
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P3
_cod_database_code               7011303
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.24130(2) 0.26198(2) 0.76334(3) 0.03390(13) Uani 1 1 d . . .
Zn2 Zn 1.0000 0.0000 0.23819(4) 0.02313(18) Uani 1 3 d S . .
N1 N 1.31376(15) 0.26985(17) 0.80126(19) 0.0403(10) Uani 1 1 d . . .
N2 N 1.26204(14) 0.21914(14) 0.69198(17) 0.0303(9) Uani 1 1 d . . .
N3 N 1.03218(12) 0.07399(13) 0.29119(16) 0.0232(8) Uani 1 1 d . . .
N4 N 0.97374(13) 0.04500(14) 0.18113(17) 0.0292(8) Uani 1 1 d . . .
N5 N 1.27823(17) 0.33301(16) 0.7050(2) 0.0468(12) Uani 1 1 d . . .
N6 N 1.17663(15) 0.26050(16) 0.7079(2) 0.0399(10) Uani 1 1 d . . .
N7 N 1.22402(16) 0.29534(18) 0.8507(2) 0.0443(11) Uani 1 1 d . . .
N8 N 1.19352(15) 0.19406(16) 0.82818(18) 0.0353(10) Uani 1 1 d . . .
C1 C 1.3400(2) 0.2956(2) 0.8573(3) 0.0554(16) Uani 1 1 d . . .
H1A H 1.3270 0.3135 0.8823 0.066 Uiso 1 1 calc R . .
C2 C 1.3839(2) 0.2964(3) 0.8784(3) 0.079(2) Uani 1 1 d . . .
H2A H 1.4019 0.3163 0.9158 0.095 Uiso 1 1 calc R . .
C3 C 1.4019(3) 0.2682(4) 0.8451(4) 0.092(3) Uani 1 1 d . . .
H3A H 1.4303 0.2656 0.8618 0.111 Uiso 1 1 calc R . .
C4 C 1.3776(2) 0.2433(3) 0.7859(3) 0.0643(18) Uani 1 1 d . . .
H4A H 1.3909 0.2260 0.7601 0.077 Uiso 1 1 calc R . .
C5 C 1.33332(18) 0.2447(2) 0.7664(3) 0.0405(12) Uani 1 1 d . . .
C6 C 1.30275(17) 0.21636(19) 0.7040(2) 0.0355(11) Uani 1 1 d . . .
C7 C 1.3216(2) 0.1866(3) 0.6648(3) 0.0568(15) Uani 1 1 d . . .
H7A H 1.2988 0.1706 0.6269 0.085 Uiso 1 1 calc R . .
H7B H 1.3214 0.1596 0.6925 0.085 Uiso 1 1 calc R . .
H7C H 1.3568 0.2100 0.6494 0.085 Uiso 1 1 calc R . .
C8 C 1.23170(16) 0.19449(18) 0.6315(2) 0.0309(10) Uani 1 1 d . . .
C9 C 1.24073(18) 0.22436(19) 0.5737(2) 0.0376(12) Uani 1 1 d . . .
H9A H 1.2672 0.2596 0.5730 0.045 Uiso 1 1 calc R . .
C10 C 1.21065(18) 0.2019(2) 0.5180(2) 0.0390(12) Uani 1 1 d . . .
H10A H 1.2171 0.2220 0.4793 0.047 Uiso 1 1 calc R . .
C11 C 1.17055(17) 0.14947(18) 0.5181(2) 0.0327(11) Uani 1 1 d . . .
C12 C 1.16135(17) 0.11951(19) 0.5755(2) 0.0345(11) Uani 1 1 d . . .
H12A H 1.1349 0.0842 0.5757 0.041 Uiso 1 1 calc R . .
C13 C 1.19159(19) 0.14195(18) 0.6331(2) 0.0361(12) Uani 1 1 d . . .
H13A H 1.1850 0.1221 0.6720 0.043 Uiso 1 1 calc R . .
C14 C 1.13563(17) 0.12615(17) 0.4571(2) 0.0317(11) Uani 1 1 d . . .
C15 C 1.15534(17) 0.1313(2) 0.3930(2) 0.0412(13) Uani 1 1 d . . .
H15A H 1.1916 0.1473 0.3862 0.049 Uiso 1 1 calc R . .
C16 C 1.12117(18) 0.1125(2) 0.3385(2) 0.0374(12) Uani 1 1 d . . .
H16A H 1.1345 0.1153 0.2953 0.045 Uiso 1 1 calc R . .
C17 C 1.06729(16) 0.08968(16) 0.3485(2) 0.0272(10) Uani 1 1 d . . .
C18 C 1.04700(17) 0.08128(18) 0.4115(2) 0.0358(12) Uani 1 1 d . . .
H18A H 1.0106 0.0636 0.4177 0.043 Uiso 1 1 calc R . .
C19 C 1.08046(18) 0.09901(19) 0.4669(2) 0.0369(12) Uani 1 1 d . . .
H19A H 1.0666 0.0930 0.5101 0.044 Uiso 1 1 calc R . .
C20 C 1.02149(15) 0.10810(16) 0.2678(2) 0.0265(10) Uani 1 1 d . . .
C21 C 1.03841(19) 0.16085(18) 0.2993(3) 0.0397(12) Uani 1 1 d . . .
H21A H 1.0602 0.1655 0.3377 0.060 Uiso 1 1 calc R . .
H21B H 1.0078 0.1624 0.3132 0.060 Uiso 1 1 calc R . .
H21C H 1.0581 0.1883 0.2673 0.060 Uiso 1 1 calc R . .
C22 C 0.98675(15) 0.09226(17) 0.2058(2) 0.0277(10) Uani 1 1 d . . .
C23 C 0.97100(18) 0.12475(19) 0.1766(2) 0.0377(12) Uani 1 1 d . . .
H23A H 0.9808 0.1575 0.1952 0.045 Uiso 1 1 calc R . .
C24 C 0.9406(2) 0.1082(2) 0.1195(3) 0.0431(13) Uani 1 1 d . . .
H24A H 0.9288 0.1291 0.0995 0.052 Uiso 1 1 calc R . .
C25 C 0.92784(19) 0.0597(2) 0.0921(2) 0.0411(12) Uani 1 1 d . . .
H25A H 0.9093 0.0484 0.0520 0.049 Uiso 1 1 calc R . .
C26 C 0.94356(18) 0.02846(19) 0.1264(2) 0.0376(12) Uani 1 1 d . . .
H26A H 0.9325 -0.0054 0.1105 0.045 Uiso 1 1 calc R . .
C27 C 1.3289(2) 0.3711(2) 0.7050(4) 0.0650(18) Uani 1 1 d . . .
H27A H 1.3510 0.3684 0.7363 0.078 Uiso 1 1 calc R . .
C28 C 1.3508(3) 0.4134(2) 0.6632(4) 0.077(2) Uani 1 1 d . . .
H28A H 1.3861 0.4394 0.6670 0.093 Uiso 1 1 calc R . .
C29 C 1.3190(3) 0.4159(3) 0.6157(4) 0.091(2) Uani 1 1 d . . .
H29A H 1.3328 0.4430 0.5843 0.109 Uiso 1 1 calc R . .
C30 C 1.2666(3) 0.3787(3) 0.6140(4) 0.0768(19) Uani 1 1 d . . .
H30A H 1.2446 0.3814 0.5825 0.092 Uiso 1 1 calc R . .
C31 C 1.2462(2) 0.3372(2) 0.6584(3) 0.0495(14) Uani 1 1 d . . .
C32 C 1.1899(2) 0.2971(2) 0.6634(3) 0.0540(14) Uani 1 1 d . . .
C33 C 1.1519(3) 0.3017(3) 0.6176(4) 0.084(2) Uani 1 1 d . . .
H33A H 1.1169 0.2732 0.6261 0.126 Uiso 1 1 calc R . .
H33B H 1.1613 0.3003 0.5718 0.126 Uiso 1 1 calc R . .
H33C H 1.1532 0.3347 0.6256 0.126 Uiso 1 1 calc R . .
C34 C 1.12220(18) 0.2242(2) 0.7212(3) 0.0413(12) Uani 1 1 d . . .
C35 C 1.09401(19) 0.1778(2) 0.6850(3) 0.0448(13) Uani 1 1 d . . .
H35A H 1.1101 0.1705 0.6496 0.054 Uiso 1 1 calc R . .
C36 C 1.0435(2) 0.1432(2) 0.7010(3) 0.0469(13) Uani 1 1 d . . .
H36A H 1.0252 0.1124 0.6760 0.056 Uiso 1 1 calc R . .
C37 C 1.01735(18) 0.1524(2) 0.7550(3) 0.0430(12) Uani 1 1 d . . .
C38 C 1.0466(2) 0.1985(2) 0.7905(3) 0.0489(14) Uani 1 1 d . . .
H38A H 1.0310 0.2052 0.8270 0.059 Uiso 1 1 calc R . .
C39 C 1.0978(2) 0.2350(2) 0.7743(3) 0.0525(15) Uani 1 1 d . . .
H39A H 1.1159 0.2664 0.7983 0.063 Uiso 1 1 calc R . .
C40 C 1.2337(3) 0.3442(2) 0.8566(3) 0.0605(17) Uani 1 1 d . . .
H40A H 1.2563 0.3691 0.8257 0.073 Uiso 1 1 calc R . .
C41 C 1.2118(3) 0.3604(3) 0.9067(4) 0.086(2) Uani 1 1 d . . .
H41A H 1.2198 0.3953 0.9102 0.103 Uiso 1 1 calc R . .
C42 C 1.1776(3) 0.3223(3) 0.9510(4) 0.082(2) Uani 1 1 d . . .
H42A H 1.1599 0.3307 0.9831 0.099 Uiso 1 1 calc R . .
C43 C 1.1700(3) 0.2734(3) 0.9474(3) 0.0682(19) Uani 1 1 d . . .
H43A H 1.1496 0.2484 0.9794 0.082 Uiso 1 1 calc R . .
C44 C 1.1929(2) 0.2601(2) 0.8954(3) 0.0507(14) Uani 1 1 d . . .
C45 C 1.1801(2) 0.2043(2) 0.8846(3) 0.0435(13) Uani 1 1 d . . .
C46 C 1.1528(3) 0.1664(3) 0.9385(4) 0.087(2) Uani 1 1 d . . .
H46A H 1.1469 0.1323 0.9252 0.131 Uiso 1 1 calc R . .
H46B H 1.1195 0.1642 0.9472 0.131 Uiso 1 1 calc R . .
H46C H 1.1740 0.1776 0.9784 0.131 Uiso 1 1 calc R . .
C47 C 1.17897(18) 0.14108(19) 0.8133(2) 0.0355(11) Uani 1 1 d . . .
C48 C 1.1281(2) 0.1060(2) 0.7924(3) 0.0483(14) Uani 1 1 d . . .
H48A H 1.1030 0.1167 0.7910 0.058 Uiso 1 1 calc R . .
C49 C 1.1142(2) 0.0550(2) 0.7734(3) 0.0474(14) Uani 1 1 d . . .
H49A H 1.0801 0.0321 0.7586 0.057 Uiso 1 1 calc R . .
C50 C 1.1497(2) 0.0379(2) 0.7760(3) 0.0442(13) Uani 1 1 d . . .
C51 C 1.20141(19) 0.07354(19) 0.7984(3) 0.0433(13) Uani 1 1 d . . .
H51A H 1.2259 0.0623 0.8012 0.052 Uiso 1 1 calc R . .
C52 C 1.21603(19) 0.12383(19) 0.8158(3) 0.0390(12) Uani 1 1 d . . .
H52A H 1.2505 0.1469 0.8293 0.047 Uiso 1 1 calc R . .
Zn3 Zn 0.738878(17) 0.128437(17) 0.35098(2) 0.02470(11) Uani 1 1 d . . .
Zn4 Zn 0.6667 0.3333 -0.16960(4) 0.0320(2) Uani 1 3 d S . .
N9 N 0.68257(13) 0.05110(13) 0.38382(18) 0.0275(8) Uani 1 1 d . . .
N10 N 0.67625(14) 0.09771(13) 0.27281(18) 0.0282(8) Uani 1 1 d . . .
N11 N 0.73086(14) 0.33143(15) -0.11648(18) 0.0326(9) Uani 1 1 d . . .
N12 N 0.73660(16) 0.38831(16) -0.22278(18) 0.0382(10) Uani 1 1 d . . .
N13 N 0.79066(14) 0.15345(15) 0.43717(19) 0.0335(9) Uani 1 1 d . . .
N14 N 0.71085(13) 0.16976(13) 0.41278(18) 0.0277(8) Uani 1 1 d . . .
N15 N 0.78119(13) 0.09857(14) 0.29177(19) 0.0307(9) Uani 1 1 d . . .
N16 N 0.79525(13) 0.19519(13) 0.29266(18) 0.0276(8) Uani 1 1 d . . .
C53 C 0.68791(19) 0.02798(18) 0.4405(2) 0.0368(11) Uani 1 1 d . . .
H53A H 0.7152 0.0483 0.4701 0.044 Uiso 1 1 calc R . .
C54 C 0.6543(2) -0.0241(2) 0.4553(3) 0.0483(14) Uani 1 1 d . . .
H54A H 0.6600 -0.0397 0.4926 0.058 Uiso 1 1 calc R . .
C55 C 0.6115(3) -0.0531(2) 0.4131(3) 0.066(2) Uani 1 1 d . . .
H55A H 0.5877 -0.0885 0.4220 0.079 Uiso 1 1 calc R . .
C56 C 0.6049(2) -0.0286(2) 0.3579(3) 0.0532(16) Uani 1 1 d . . .
H56A H 0.5756 -0.0470 0.3304 0.064 Uiso 1 1 calc R . .
C57 C 0.64134(17) 0.02270(17) 0.3436(2) 0.0307(10) Uani 1 1 d . . .
C58 C 0.63749(18) 0.05131(18) 0.2835(2) 0.0347(11) Uani 1 1 d . . .
C59 C 0.5886(2) 0.0233(2) 0.2403(3) 0.0488(15) Uani 1 1 d . . .
H59A H 0.5911 0.0459 0.2038 0.073 Uiso 1 1 calc R . .
H59B H 0.5580 0.0150 0.2668 0.073 Uiso 1 1 calc R . .
H59C H 0.5857 -0.0086 0.2229 0.073 Uiso 1 1 calc R . .
C60 C 0.67863(16) 0.12673(16) 0.2149(2) 0.0277(10) Uani 1 1 d . . .
C61 C 0.70714(17) 0.12532(18) 0.1594(2) 0.0324(10) Uani 1 1 d . . .
H61A H 0.7226 0.1042 0.1602 0.039 Uiso 1 1 calc R . .
C62 C 0.7124(2) 0.15563(19) 0.1028(2) 0.0383(12) Uani 1 1 d . . .
H62A H 0.7304 0.1540 0.0653 0.046 Uiso 1 1 calc R . .
C63 C 0.69050(17) 0.18851(17) 0.1024(2) 0.0298(10) Uani 1 1 d . . .
C64 C 0.66181(17) 0.18843(18) 0.1572(2) 0.0337(10) Uani 1 1 d . . .
H64A H 0.6462 0.2094 0.1562 0.040 Uiso 1 1 calc R . .
C65 C 0.65527(17) 0.15800(16) 0.2142(2) 0.0297(10) Uani 1 1 d . . .
H65A H 0.6358 0.1586 0.2507 0.036 Uiso 1 1 calc R . .
C66 C 0.70079(17) 0.22455(18) 0.0444(2) 0.0322(10) Uani 1 1 d . . .
C67 C 0.6993(2) 0.20960(19) -0.0212(2) 0.0441(12) Uani 1 1 d . . .
H67A H 0.6911 0.1752 -0.0304 0.053 Uiso 1 1 calc R . .
C68 C 0.7097(2) 0.2448(2) -0.0752(2) 0.0413(12) Uani 1 1 d . . .
H68A H 0.7079 0.2336 -0.1193 0.050 Uiso 1 1 calc R . .
C69 C 0.72271(18) 0.29604(18) -0.0613(2) 0.0354(11) Uani 1 1 d . . .
C70 C 0.72487(17) 0.31287(18) 0.0040(2) 0.0296(10) Uani 1 1 d . . .
H70A H 0.7337 0.3475 0.0130 0.036 Uiso 1 1 calc R . .
C71 C 0.71345(17) 0.27662(17) 0.0569(2) 0.0334(11) Uani 1 1 d . . .
H71A H 0.7144 0.2876 0.1009 0.040 Uiso 1 1 calc R . .
C72 C 0.7779(2) 0.3624(2) -0.1373(2) 0.0402(12) Uani 1 1 d . . .
C73 C 0.8257(2) 0.3652(3) -0.1099(3) 0.0536(16) Uani 1 1 d . . .
H73A H 0.8163 0.3404 -0.0738 0.080 Uiso 1 1 calc R . .
H73B H 0.8489 0.4002 -0.0934 0.080 Uiso 1 1 calc R . .
H73C H 0.8432 0.3569 -0.1445 0.080 Uiso 1 1 calc R . .
C74 C 0.78263(19) 0.3975(2) -0.1939(2) 0.0384(12) Uani 1 1 d . . .
C75 C 0.8308(2) 0.4378(2) -0.2160(3) 0.0524(16) Uani 1 1 d . . .
H75A H 0.8620 0.4428 -0.1968 0.063 Uiso 1 1 calc R . .
C76 C 0.8323(3) 0.4706(3) -0.2666(3) 0.071(2) Uani 1 1 d . . .
H76A H 0.8643 0.4985 -0.2813 0.085 Uiso 1 1 calc R . .
C77 C 0.7868(2) 0.4615(3) -0.2943(3) 0.0656(17) Uani 1 1 d . . .
H77A H 0.7871 0.4831 -0.3287 0.079 Uiso 1 1 calc R . .
C78 C 0.7385(2) 0.4193(2) -0.2716(3) 0.0524(15) Uani 1 1 d . . .
H78A H 0.7072 0.4133 -0.2917 0.063 Uiso 1 1 calc R . .
C79 C 0.83354(18) 0.1488(2) 0.4440(3) 0.0433(13) Uani 1 1 d . . .
H79A H 0.8372 0.1257 0.4153 0.052 Uiso 1 1 calc R . .
C80 C 0.8720(2) 0.1754(3) 0.4899(3) 0.0560(16) Uani 1 1 d . . .
H80A H 0.9006 0.1700 0.4941 0.067 Uiso 1 1 calc R . .
C81 C 0.8669(2) 0.2112(3) 0.5305(3) 0.0623(19) Uani 1 1 d . . .
H81A H 0.8928 0.2310 0.5620 0.075 Uiso 1 1 calc R . .
C82 C 0.8238(2) 0.2172(2) 0.5242(2) 0.0445(13) Uani 1 1 d . . .
H82A H 0.8202 0.2413 0.5507 0.053 Uiso 1 1 calc R . .
C83 C 0.78557(17) 0.18651(19) 0.4776(2) 0.0335(11) Uani 1 1 d . . .
C84 C 0.73903(18) 0.19292(18) 0.4651(2) 0.0348(11) Uani 1 1 d . . .
C85 C 0.7273(2) 0.2251(2) 0.5135(3) 0.0588(15) Uani 1 1 d . . .
H85A H 0.6963 0.2256 0.4991 0.088 Uiso 1 1 calc R . .
H85B H 0.7566 0.2605 0.5148 0.088 Uiso 1 1 calc R . .
H85C H 0.7216 0.2098 0.5574 0.088 Uiso 1 1 calc R . .
C86 C 0.66509(15) 0.17337(16) 0.3964(2) 0.0270(9) Uani 1 1 d . . .
C87 C 0.67133(17) 0.22213(18) 0.3734(2) 0.0351(11) Uani 1 1 d . . .
H87A H 0.7048 0.2518 0.3704 0.042 Uiso 1 1 calc R . .
C88 C 0.62790(16) 0.22491(17) 0.3558(2) 0.0325(10) Uani 1 1 d . . .
H88A H 0.6319 0.2569 0.3409 0.039 Uiso 1 1 calc R . .
C89 C 0.57639(16) 0.17995(17) 0.3597(2) 0.0323(10) Uani 1 1 d . . .
C90 C 0.57112(17) 0.13246(17) 0.3813(2) 0.0325(11) Uani 1 1 d . . .
H90A H 0.5379 0.1024 0.3836 0.039 Uiso 1 1 calc R . .
C91 C 0.61579(17) 0.12982(16) 0.3998(2) 0.0324(11) Uani 1 1 d . . .
H91A H 0.6120 0.0979 0.4146 0.039 Uiso 1 1 calc R . .
C92 C 0.77134(19) 0.04887(17) 0.2897(3) 0.0380(12) Uani 1 1 d . . .
H92A H 0.7504 0.0259 0.3234 0.046 Uiso 1 1 calc R . .
C93 C 0.7903(2) 0.02950(19) 0.2407(3) 0.0469(14) Uani 1 1 d . . .
H93A H 0.7831 -0.0052 0.2419 0.056 Uiso 1 1 calc R . .
C94 C 0.8200(2) 0.0628(2) 0.1901(3) 0.0522(14) Uani 1 1 d . . .
H94A H 0.8325 0.0507 0.1555 0.063 Uiso 1 1 calc R . .
C95 C 0.8314(2) 0.1156(2) 0.1911(3) 0.0499(14) Uani 1 1 d . . .
H95A H 0.8520 0.1392 0.1577 0.060 Uiso 1 1 calc R . .
C96 C 0.81088(18) 0.13149(17) 0.2440(2) 0.0335(11) Uani 1 1 d . . .
C97 C 0.82080(17) 0.18669(18) 0.2480(2) 0.0333(11) Uani 1 1 d . . .
C98 C 0.8608(2) 0.2274(2) 0.2016(3) 0.0503(15) Uani 1 1 d . . .
H98A H 0.8630 0.2608 0.2099 0.075 Uiso 1 1 calc R . .
H98B H 0.8503 0.2170 0.1560 0.075 Uiso 1 1 calc R . .
H98C H 0.8946 0.2305 0.2094 0.075 Uiso 1 1 calc R . .
C99 C 0.80393(16) 0.24773(16) 0.3044(2) 0.0264(10) Uani 1 1 d . . .
C100 C 0.77966(17) 0.26885(17) 0.2659(2) 0.0328(11) Uani 1 1 d . . .
H10B H 0.7597 0.2508 0.2286 0.039 Uiso 1 1 calc R . .
C101 C 0.78543(17) 0.31740(17) 0.2837(2) 0.0321(11) Uani 1 1 d . . .
H10C H 0.7694 0.3318 0.2578 0.039 Uiso 1 1 calc R . .
C102 C 0.81551(15) 0.34541(16) 0.3410(2) 0.0270(10) Uani 1 1 d . . .
C103 C 0.83961(16) 0.32292(16) 0.3770(2) 0.0307(10) Uani 1 1 d . . .
H10D H 0.8599 0.3408 0.4141 0.037 Uiso 1 1 calc R . .
C104 C 0.83482(16) 0.27563(16) 0.3602(2) 0.0289(10) Uani 1 1 d . . .
H10E H 0.8518 0.2618 0.3855 0.035 Uiso 1 1 calc R . .
Zn5 Zn 0.286862(19) 0.889639(19) 0.22930(3) 0.03068(12) Uani 1 1 d . . .
Zn6 Zn 0.3333 0.6667 -0.28910(5) 0.0587(3) Uani 1 3 d S . .
N17 N 0.20890(14) 0.86742(15) 0.2633(2) 0.0358(10) Uani 1 1 d . . .
N18 N 0.29972(15) 0.95187(15) 0.1630(2) 0.0346(9) Uani 1 1 d . . .
N19 N 0.38468(19) 0.7403(2) -0.2353(2) 0.0558(13) Uani 1 1 d . . .
N21 N 0.32665(15) 0.93458(14) 0.3153(2) 0.0350(10) Uani 1 1 d . . .
N22 N 0.28651(14) 0.83176(14) 0.29851(19) 0.0323(9) Uani 1 1 d . . .
N23 N 0.23435(15) 0.83250(15) 0.1534(2) 0.0385(10) Uani 1 1 d . . .
N24 N 0.36223(14) 0.91206(15) 0.1802(2) 0.0349(9) Uani 1 1 d . . .
C105 C 0.1971(2) 0.8828(2) 0.3211(3) 0.0455(13) Uani 1 1 d . . .
H10F H 0.2238 0.9118 0.3434 0.055 Uiso 1 1 calc R . .
C106 C 0.1485(2) 0.8582(2) 0.3483(3) 0.0520(15) Uani 1 1 d . . .
H10G H 0.1423 0.8694 0.3892 0.062 Uiso 1 1 calc R . .
C107 C 0.1087(2) 0.8169(3) 0.3155(3) 0.0637(18) Uani 1 1 d . . .
H10H H 0.0748 0.7999 0.3336 0.076 Uiso 1 1 calc R . .
C108 C 0.1184(2) 0.8000(2) 0.2547(3) 0.0551(17) Uani 1 1 d . . .
H10I H 0.0915 0.7716 0.2318 0.066 Uiso 1 1 calc R . .
C109 C 0.16932(17) 0.82651(18) 0.2291(3) 0.0376(12) Uani 1 1 d . . .
C110 C 0.18494(18) 0.81105(19) 0.1664(2) 0.0378(12) Uani 1 1 d . . .
C111 C 0.1415(2) 0.7703(3) 0.1240(3) 0.0581(17) Uani 1 1 d . . .
H11A H 0.1563 0.7636 0.0848 0.087 Uiso 1 1 calc R . .
H11B H 0.1183 0.7830 0.1106 0.087 Uiso 1 1 calc R . .
H11C H 0.1221 0.7383 0.1492 0.087 Uiso 1 1 calc R . .
C112 C 0.25277(18) 0.81992(18) 0.0966(2) 0.0370(12) Uani 1 1 d . . .
C113 C 0.2722(2) 0.8545(2) 0.0412(3) 0.0440(13) Uani 1 1 d . . .
H11J H 0.2704 0.8853 0.0419 0.053 Uiso 1 1 calc R . .
C114 C 0.2938(2) 0.8437(2) -0.0141(3) 0.0478(14) Uani 1 1 d . . .
H11K H 0.3059 0.8673 -0.0498 0.057 Uiso 1 1 calc R . .
C115 C 0.2978(2) 0.7977(2) -0.0175(2) 0.0418(12) Uani 1 1 d . . .
C116 C 0.2771(2) 0.7625(2) 0.0375(3) 0.0465(13) Uani 1 1 d . . .
H11L H 0.2781 0.7312 0.0369 0.056 Uiso 1 1 calc R . .
C117 C 0.2555(2) 0.7737(2) 0.0916(3) 0.0433(13) Uani 1 1 d . . .
H11M H 0.2420 0.7495 0.1266 0.052 Uiso 1 1 calc R . .
C118 C 0.3214(2) 0.7854(2) -0.0747(3) 0.0490(14) Uani 1 1 d . . .
C119 C 0.3155(3) 0.7966(3) -0.1403(3) 0.0621(17) Uani 1 1 d . . .
H11N H 0.2966 0.8137 -0.1497 0.075 Uiso 1 1 calc R . .
C120 C 0.3375(3) 0.7825(3) -0.1921(3) 0.0612(17) Uani 1 1 d . . .
H12K H 0.3319 0.7893 -0.2360 0.073 Uiso 1 1 calc R . .
C121 C 0.3668(2) 0.7594(2) -0.1818(3) 0.0491(15) Uani 1 1 d . . .
C122 C 0.3746(2) 0.7489(2) -0.1151(3) 0.0534(14) Uani 1 1 d . . .
H12L H 0.3945 0.7329 -0.1059 0.064 Uiso 1 1 calc R . .
C123 C 0.3523(2) 0.7627(2) -0.0635(3) 0.0505(15) Uani 1 1 d . . .
H12M H 0.3584 0.7564 -0.0196 0.061 Uiso 1 1 calc R . .
C124 C 0.4314(3) 0.7656(3) -0.2592(4) 0.077(2) Uani 1 1 d . . .
C125 C 0.4752(4) 0.8173(4) -0.2272(7) 0.126(4) Uani 1 1 d . . .
H12B H 0.4609 0.8270 -0.1902 0.189 Uiso 1 1 calc R . .
H12C H 0.4888 0.8450 -0.2601 0.189 Uiso 1 1 calc R . .
H12D H 0.5033 0.8120 -0.2115 0.189 Uiso 1 1 calc R . .
N20 N 0.4069(3) 0.6999(3) -0.3437(3) 0.085(2) Uani 1 1 d DU . .
C126 C 0.4452(4) 0.7430(3) -0.3173(4) 0.092(2) Uani 1 1 d DU A .
C127 C 0.5023(3) 0.7745(5) -0.3231(7) 0.094(4) Uani 0.50 1 d PDU A 1
H12N H 0.5253 0.8050 -0.2998 0.113 Uiso 0.50 1 calc PR A 1
C128 C 0.5149(6) 0.7472(4) -0.3735(6) 0.109(5) Uani 0.50 1 d PDU A 1
H12O H 0.5505 0.7612 -0.3834 0.131 Uiso 0.50 1 calc PR A 1
C129 C 0.4785(3) 0.7005(6) -0.4105(8) 0.105(5) Uani 0.50 1 d PDU A 1
H12P H 0.4889 0.6855 -0.4440 0.126 Uiso 0.50 1 calc PR A 1
C130 C 0.4249(4) 0.6798(5) -0.3900(6) 0.087(4) Uani 0.50 1 d PDU A 1
H13K H 0.3998 0.6491 -0.4112 0.104 Uiso 0.50 1 calc PR A 1
C27' C 0.4977(4) 0.7632(5) -0.3454(6) 0.098(4) Uani 0.50 1 d PDU A 2
H27B H 0.5282 0.7909 -0.3270 0.118 Uiso 0.50 1 calc PR A 2
C28' C 0.4966(5) 0.7350(5) -0.4052(6) 0.107(4) Uani 0.50 1 d PDU A 2
H28B H 0.5285 0.7469 -0.4275 0.128 Uiso 0.50 1 calc PR A 2
C29' C 0.4511(3) 0.6901(7) -0.4339(8) 0.113(5) Uani 0.50 1 d PDU A 2
H29B H 0.4534 0.6734 -0.4724 0.135 Uiso 0.50 1 calc PR A 2
C30' C 0.4021(5) 0.6728(6) -0.3997(6) 0.097(5) Uani 0.50 1 d PDU A 2
H30B H 0.3700 0.6454 -0.4151 0.117 Uiso 0.50 1 calc PR A 2
C131 C 0.34605(19) 0.9866(2) 0.3238(3) 0.0440(13) Uani 1 1 d . . .
H13L H 0.3384 1.0052 0.2922 0.053 Uiso 1 1 calc R . .
C132 C 0.3776(2) 1.0137(2) 0.3792(3) 0.0577(17) Uani 1 1 d . . .
H13M H 0.3919 1.0500 0.3834 0.069 Uiso 1 1 calc R . .
C133 C 0.3868(3) 0.9857(3) 0.4269(4) 0.075(2) Uani 1 1 d . . .
H13N H 0.4069 1.0030 0.4645 0.090 Uiso 1 1 calc R . .
C134 C 0.3672(2) 0.9334(2) 0.4201(3) 0.0551(16) Uani 1 1 d . . .
H13O H 0.3740 0.9146 0.4524 0.066 Uiso 1 1 calc R . .
C135 C 0.33629(18) 0.9074(2) 0.3637(2) 0.0379(12) Uani 1 1 d . . .
C136 C 0.31211(19) 0.8501(2) 0.3528(3) 0.0422(12) Uani 1 1 d . . .
C137 C 0.3150(3) 0.8159(3) 0.4080(3) 0.0595(15) Uani 1 1 d . . .
H13B H 0.2973 0.7797 0.3936 0.089 Uiso 1 1 calc R . .
H13C H 0.2983 0.8191 0.4478 0.089 Uiso 1 1 calc R . .
H13D H 0.3513 0.8271 0.4175 0.089 Uiso 1 1 calc R . .
C138 C 0.25837(18) 0.77601(17) 0.2859(2) 0.0355(11) Uani 1 1 d . . .
C139 C 0.2829(2) 0.75084(19) 0.2572(3) 0.0418(12) Uani 1 1 d . . .
H13P H 0.3190 0.7692 0.2491 0.050 Uiso 1 1 calc R . .
C140 C 0.25271(19) 0.69784(19) 0.2406(3) 0.0395(12) Uani 1 1 d . . .
H14A H 0.2691 0.6811 0.2205 0.047 Uiso 1 1 calc R . .
C141 C 0.19865(19) 0.66894(18) 0.2532(3) 0.0407(12) Uani 1 1 d . . .
C142 C 0.1753(2) 0.69403(19) 0.2851(3) 0.0436(13) Uani 1 1 d . . .
H14B H 0.1396 0.6749 0.2960 0.052 Uiso 1 1 calc R . .
C143 C 0.20435(19) 0.74757(18) 0.3012(3) 0.0387(12) Uani 1 1 d . . .
H14C H 0.1881 0.7642 0.3219 0.046 Uiso 1 1 calc R . .
C144 C 0.26617(18) 0.96947(18) 0.1526(3) 0.0386(12) Uani 1 1 d . . .
H14D H 0.2360 0.9556 0.1792 0.046 Uiso 1 1 calc R . .
C145 C 0.2728(2) 1.0060(3) 0.1062(3) 0.0589(16) Uani 1 1 d . . .
H14E H 0.2491 1.0184 0.1027 0.071 Uiso 1 1 calc R . .
C146 C 0.3159(3) 1.0244(3) 0.0644(4) 0.0678(18) Uani 1 1 d . . .
H14F H 0.3207 1.0478 0.0299 0.081 Uiso 1 1 calc R . .
C147 C 0.3522(2) 1.0075(2) 0.0743(3) 0.0525(15) Uani 1 1 d . . .
H14G H 0.3828 1.0212 0.0486 0.063 Uiso 1 1 calc R . .
C148 C 0.34200(18) 0.97031(18) 0.1226(3) 0.0364(11) Uani 1 1 d . . .
C149 C 0.37681(19) 0.9470(2) 0.1348(3) 0.0415(13) Uani 1 1 d . . .
C150 C 0.4257(2) 0.9672(3) 0.0925(3) 0.0595(17) Uani 1 1 d . . .
H15B H 0.4441 0.9489 0.1043 0.089 Uiso 1 1 calc R . .
H15C H 0.4482 1.0043 0.1003 0.089 Uiso 1 1 calc R . .
H15D H 0.4160 0.9612 0.0460 0.089 Uiso 1 1 calc R . .
C151 C 0.39228(17) 0.88697(19) 0.1954(3) 0.0375(12) Uani 1 1 d . . .
C152 C 0.38928(19) 0.8477(2) 0.1536(3) 0.0428(12) Uani 1 1 d . . .
H15K H 0.3710 0.8400 0.1131 0.051 Uiso 1 1 calc R . .
C153 C 0.41502(18) 0.8196(2) 0.1745(3) 0.0437(12) Uani 1 1 d . . .
H15L H 0.4123 0.7922 0.1479 0.052 Uiso 1 1 calc R . .
C154 C 0.44409(17) 0.83213(19) 0.2339(3) 0.0378(12) Uani 1 1 d . . .
C155 C 0.44792(18) 0.8734(2) 0.2733(3) 0.0425(12) Uani 1 1 d . . .
H15M H 0.4684 0.8832 0.3120 0.051 Uiso 1 1 calc R . .
C156 C 0.42121(18) 0.89996(19) 0.2549(3) 0.0400(12) Uani 1 1 d . . .
H15N H 0.4227 0.9263 0.2825 0.048 Uiso 1 1 calc R . .
Cl1 Cl 1.0000 0.0000 0.61418(9) 0.0297(4) Uani 1 3 d S . .
O11 O 0.95605(13) -0.04813(13) 0.58921(16) 0.0387(8) Uani 1 1 d . . .
O12 O 1.0000 0.0000 0.6866(3) 0.0417(15) Uani 1 3 d S . .
Cl2 Cl 0.6667 0.3333 0.20283(10) 0.0358(4) Uani 1 3 d S . .
O21 O 0.6667 0.3333 0.2747(3) 0.0485(16) Uani 1 3 d S . .
O22 O 0.63188(13) 0.28113(12) 0.17931(17) 0.0389(8) Uani 1 1 d . . .
Cl3 Cl 0.3333 0.6667 0.09941(11) 0.0426(5) Uani 1 3 d S . .
O31 O 0.28405(15) 0.65832(16) 0.0759(2) 0.0546(11) Uani 1 1 d . . .
O32 O 0.3333 0.6667 0.1722(3) 0.0510(17) Uani 1 3 d S . .
Cl4 Cl 1.12091(5) 0.20502(5) 1.12590(6) 0.0430(3) Uani 1 1 d . . .
O41 O 1.17441(16) 0.23443(19) 1.1037(2) 0.0669(13) Uani 1 1 d . . .
O42 O 1.11929(18) 0.1760(2) 1.1838(2) 0.0715(14) Uani 1 1 d . . .
O43 O 1.1024(2) 0.2397(2) 1.1403(3) 0.0939(16) Uani 1 1 d . . .
O44 O 1.08945(17) 0.16919(18) 1.0744(2) 0.0642(12) Uani 1 1 d . . .
Cl5 Cl 1.41945(5) 0.33884(6) 0.60162(7) 0.0527(4) Uani 1 1 d . . .
O51 O 1.4405(3) 0.3541(4) 0.5367(3) 0.136(3) Uani 1 1 d . . .
O52 O 1.4334(2) 0.3013(2) 0.6263(4) 0.106(2) Uani 1 1 d . . .
O53 O 1.4422(2) 0.3828(2) 0.6448(3) 0.0989(17) Uani 1 1 d . . .
O54 O 1.36422(17) 0.3150(2) 0.6003(3) 0.0721(14) Uani 1 1 d . . .
Cl6 Cl 0.26303(5) 1.04931(5) 0.33485(7) 0.0480(3) Uani 1 1 d . . .
O61 O 0.23571(17) 1.07704(19) 0.3420(3) 0.0832(15) Uani 1 1 d . . .
O62 O 0.2434(2) 1.0087(2) 0.3841(3) 0.0871(18) Uani 1 1 d . . .
O63 O 0.25435(17) 1.0241(2) 0.2717(2) 0.0851(17) Uani 1 1 d . . .
O64 O 0.31873(14) 1.08447(17) 0.3443(2) 0.0617(12) Uani 1 1 d . . .
Cl7 Cl 0.70742(7) 0.53418(9) -0.28138(10) 0.0821(6) Uani 1 1 d U . .
O71 O 0.7324(3) 0.5250(4) -0.2242(3) 0.133(3) Uani 1 1 d U . .
O72 O 0.6595(3) 0.5294(4) -0.2676(4) 0.150(3) Uani 1 1 d U . .
O73 O 0.7410(4) 0.5761(5) -0.3109(6) 0.231(6) Uani 1 1 d U . .
O74 O 0.6981(4) 0.4987(4) -0.3326(5) 0.183(3) Uani 1 1 d U . .
Cl8 Cl 0.84170(6) 0.13711(7) -0.00223(8) 0.0650(4) Uani 1 1 d DU . .
O81 O 0.88445(18) 0.1738(2) 0.0388(3) 0.121(2) Uiso 1 1 d DU B .
O82 O 0.8559(4) 0.1447(5) -0.0704(3) 0.223(10) Uiso 0.50 1 d PDU B 1
O83 O 0.8311(4) 0.0855(2) 0.0188(6) 0.170(7) Uiso 0.50 1 d PDU B 1
O84 O 0.7966(2) 0.1419(4) 0.0086(7) 0.173(7) Uiso 0.50 1 d PDU B 1
O82' O 0.8471(4) 0.1578(4) -0.0676(3) 0.117(4) Uiso 0.50 1 d PDU B 2
O83' O 0.8430(3) 0.0891(2) -0.0047(6) 0.146(6) Uiso 0.50 1 d PDU B 2
O84' O 0.7933(2) 0.1275(4) 0.0273(5) 0.101(4) Uiso 0.50 1 d PDU B 2
Cl9 Cl 0.18307(10) 0.63976(11) -0.52097(15) 0.1238(9) Uani 1 1 d DU . .
O91 O 0.1693(4) 0.6244(5) -0.4513(3) 0.242(6) Uiso 1 1 d DU C .
O92 O 0.1697(4) 0.6796(3) -0.5319(7) 0.126(5) Uiso 0.50 1 d PDU C 1
O93 O 0.2382(3) 0.6607(7) -0.5287(10) 0.212(9) Uiso 0.50 1 d PDU C 1
O94 O 0.1516(6) 0.5971(4) -0.5649(6) 0.182(7) Uiso 0.50 1 d PDU C 1
O92' O 0.2059(4) 0.6101(5) -0.5461(9) 0.241(10) Uiso 0.50 1 d PDU C 2
O93' O 0.1384(4) 0.6317(6) -0.5574(7) 0.175(7) Uiso 0.50 1 d PDU C 2
O94' O 0.2233(6) 0.6946(3) -0.5245(10) 0.232(9) Uiso 0.50 1 d PDU C 2
Cl10 Cl 0.60905(17) 0.75050(18) -0.2506(2) 0.215(2) Uiso 1 1 d DU . .
O101 O 0.6070(5) 0.7966(4) -0.2616(9) 0.193(5) Uiso 0.50 1 d PDU D 1
O102 O 0.5597(4) 0.7040(4) -0.2631(8) 0.159(5) Uiso 0.50 1 d PDU D 1
O103 O 0.6471(4) 0.7465(7) -0.2935(7) 0.221(6) Uiso 0.50 1 d PDU D 1
O104 O 0.6234(6) 0.7474(7) -0.1822(5) 0.211(6) Uiso 0.50 1 d PDU D 1
O1' O 0.5819(4) 0.7795(4) -0.2419(10) 0.208(6) Uiso 0.50 1 d PDU D 2
O2' O 0.6628(4) 0.7849(7) -0.2317(10) 0.247(6) Uiso 0.50 1 d PDU D 2
O3' O 0.5863(8) 0.7015(4) -0.2159(8) 0.225(6) Uiso 0.50 1 d PDU D 2
O4' O 0.6058(8) 0.7374(7) -0.3213(5) 0.230(6) Uiso 0.50 1 d PDU D 2
O5 O 0.4713(3) 1.1050(3) 0.1385(4) 0.059(2) Uiso 0.50 1 d P E 1
C157 C 0.4578(5) 1.1520(5) 0.0520(7) 0.062(3) Uiso 0.50 1 d P E 1
H15E H 0.4751 1.1800 0.0199 0.093 Uiso 0.50 1 calc PR E 1
H15F H 0.4362 1.1596 0.0811 0.093 Uiso 0.50 1 calc PR E 1
H15G H 0.4360 1.1194 0.0289 0.093 Uiso 0.50 1 calc PR E 1
C158 C 0.4980(5) 1.1475(5) 0.0924(6) 0.055(3) Uiso 0.50 1 d P E 1
H15H H 0.5206 1.1408 0.0632 0.066 Uiso 0.50 1 calc PR E 1
H15I H 0.5198 1.1801 0.1165 0.066 Uiso 0.50 1 calc PR E 1
O5' O 0.5247(6) 1.0815(6) 0.1193(7) 0.112(4) Uiso 0.50 1 d P E 2
C57' C 0.5699(11) 1.0717(11) 0.0071(15) 0.149(10) Uiso 0.50 1 d P E 2
H57A H 0.5842 1.0922 -0.0329 0.223 Uiso 0.50 1 calc PR E 2
H57B H 0.5410 1.0376 -0.0045 0.223 Uiso 0.50 1 calc PR E 2
H57C H 0.5967 1.0677 0.0294 0.223 Uiso 0.50 1 calc PR E 2
C58' C 0.5464(8) 1.1054(8) 0.0633(11) 0.105(6) Uiso 0.50 1 d P E 2
H58A H 0.5760 1.1399 0.0740 0.126 Uiso 0.50 1 calc PR E 2
H58B H 0.5209 1.1110 0.0389 0.126 Uiso 0.50 1 calc PR E 2
C159 C 0.5045(4) 1.1029(4) 0.1746(5) 0.103(3) Uiso 1 1 d . . .
H15P H 0.5209 1.0875 0.1486 0.123 Uiso 1 1 d R E 1
H15O H 0.4790 1.1094 0.1528 0.123 Uiso 1 1 d R E 2
H15J H 0.5313 1.1370 0.1898 0.123 Uiso 1 1 d R . .
C160 C 0.4732(4) 1.0647(4) 0.2330(6) 0.113(3) Uiso 1 1 d . E .
H16N H 0.4631 1.0827 0.2649 0.170 Uiso 1 1 calc R . .
H16O H 0.4949 1.0532 0.2547 0.170 Uiso 1 1 calc R . .
H16P H 0.4421 1.0347 0.2155 0.170 Uiso 1 1 calc R . .
N25 N 0.5038(3) -0.0081(3) 0.3852(4) 0.0836(18) Uiso 1 1 d . . .
C161 C 0.5173(6) -0.0196(6) 0.5018(7) 0.145(5) Uiso 1 1 d . . .
H16J H 0.5106 -0.0552 0.5038 0.175 Uiso 1 1 d R . .
H16H H 0.4923 -0.0193 0.5328 0.175 Uiso 1 1 d R . .
H16I H 0.5530 0.0011 0.5171 0.175 Uiso 1 1 d R . .
C162 C 0.5100(3) -0.0131(3) 0.4380(4) 0.0683(18) Uiso 1 1 d . . .
N26 N 0.7771(5) -0.1265(5) 0.4884(6) 0.148(4) Uiso 1 1 d . . .
C163 C 0.8439(5) -0.1564(5) 0.5145(6) 0.126(4) Uiso 1 1 d . . .
H16D H 0.8306 -0.1778 0.5541 0.151 Uiso 1 1 d R . .
H16B H 0.8779 -0.1276 0.5268 0.151 Uiso 1 1 d R . .
H16C H 0.8469 -0.1786 0.4815 0.151 Uiso 1 1 d R . .
C164 C 0.8082(4) -0.1426(4) 0.4984(5) 0.105(3) Uiso 1 1 d . . .
N27 N 0.0123(3) 0.6832(3) 0.1694(3) 0.0801(17) Uiso 1 1 d . . .
C165 C -0.0030(4) 0.6999(4) 0.0557(5) 0.112(3) Uiso 1 1 d . . .
H16M H 0.0260 0.7336 0.0429 0.134 Uiso 1 1 d R . .
H16K H -0.0347 0.7018 0.0518 0.134 Uiso 1 1 d R . .
H16L H -0.0042 0.6742 0.0247 0.134 Uiso 1 1 d R . .
C166 C 0.0059(3) 0.6902(3) 0.1174(4) 0.0642(17) Uiso 1 1 d . . .
N28 N 0.6230(5) 0.7600(5) -0.5144(7) 0.166(5) Uiso 1 1 d . . .
C167 C 0.6480(11) 0.7413(11) -0.5029(13) 0.242(11) Uiso 1 1 d . . .
C168 C 0.6918(9) 0.7335(10) -0.4955(12) 0.239(10) Uiso 1 1 d . . .
H16G H 0.6860 0.7253 -0.4485 0.287 Uiso 1 1 d R . .
H16E H 0.7278 0.7614 -0.4984 0.287 Uiso 1 1 d R . .
H16F H 0.6866 0.7016 -0.5161 0.287 Uiso 1 1 d R . .
O1W O 0.5962(3) 0.8298(4) -0.5358(4) 0.143(3) Uiso 1 1 d . . .
H1WA H 0.5693 0.8332 -0.5197 0.172 Uiso 1 1 d R . .
H1WB H 0.6075 0.8066 -0.5304 0.172 Uiso 1 1 d R . .
O2W O 0.4738(7) 0.0929(6) 0.5350(8) 0.130(5) Uiso 0.50 1 d P . .
H2WA H 0.4997 0.0992 0.5644 0.156 Uiso 0.50 1 d PR . .
H2WB H 0.4445 0.0953 0.5313 0.156 Uiso 0.50 1 d PR . .
O3W O 0.5633(5) 0.6375(5) -0.3680(7) 0.107(4) Uiso 0.50 1 d P . .
H3WA H 0.5859 0.6725 -0.3677 0.128 Uiso 0.50 1 d PR . .
H3WB H 0.5425 0.6318 -0.4040 0.128 Uiso 0.50 1 d PR . .
O4W O 0.7827(6) -0.2481(7) 0.6401(9) 0.132(5) Uiso 0.50 1 d P . .
H4WA H 0.7564 -0.2725 0.6655 0.158 Uiso 0.50 1 d PR . .
H4WB H 0.7634 -0.2488 0.6045 0.158 Uiso 0.50 1 d PR . .
O5W O 0.4525(7) 0.5750(7) -0.3873(9) 0.140(6) Uiso 0.50 1 d P . .
H5WA H 0.4276 0.5564 -0.3563 0.167 Uiso 0.50 1 d PR . .
H5WB H 0.4341 0.5707 -0.4252 0.167 Uiso 0.50 1 d PR . .
O6W O 0.3333 0.6667 -0.6188(13) 0.235(11) Uiso 1 3 d S . .
H6WA H 0.3039 0.6626 -0.5990 0.282 Uiso 0.67 1 d PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
N5 Zn1 N1 95.43(17) . . ?
N5 Zn1 N2 93.09(16) . . ?
N1 Zn1 N2 75.35(15) . . ?
N5 Zn1 N6 75.83(17) . . ?
N1 Zn1 N6 169.18(15) . . ?
N2 Zn1 N6 98.46(15) . . ?
N5 Zn1 N7 96.69(17) . . ?
N1 Zn1 N7 96.23(16) . . ?
N2 Zn1 N7 167.69(17) . . ?
N6 Zn1 N7 91.18(17) . . ?
N5 Zn1 N8 169.64(18) . . ?
N1 Zn1 N8 92.16(15) . . ?
N2 Zn1 N8 95.64(15) . . ?
N6 Zn1 N8 97.33(15) . . ?
N7 Zn1 N8 75.45(16) . . ?
N4 Zn2 N4 94.65(13) 3_765 2_645 ?
N4 Zn2 N4 94.65(13) 3_765 . ?
N4 Zn2 N4 94.65(13) 2_645 . ?
N4 Zn2 N3 92.38(12) 3_765 . ?
N4 Zn2 N3 168.58(13) 2_645 . ?
N4 Zn2 N3 75.80(13) . . ?
N4 Zn2 N3 168.58(13) 3_765 2_645 ?
N4 Zn2 N3 75.80(13) 2_645 2_645 ?
N4 Zn2 N3 92.38(12) . 2_645 ?
N3 Zn2 N3 98.06(11) . 2_645 ?
N4 Zn2 N3 75.80(13) 3_765 3_765 ?
N4 Zn2 N3 92.38(12) 2_645 3_765 ?
N4 Zn2 N3 168.58(13) . 3_765 ?
N3 Zn2 N3 98.06(11) . 3_765 ?
N3 Zn2 N3 98.06(11) 2_645 3_765 ?
C5 N1 C1 117.3(5) . . ?
C5 N1 Zn1 115.5(3) . . ?
C1 N1 Zn1 127.2(4) . . ?
C6 N2 C8 119.3(4) . . ?
C6 N2 Zn1 117.3(3) . . ?
C8 N2 Zn1 123.4(3) . . ?
C20 N3 C17 117.0(3) . . ?
C20 N3 Zn2 116.9(3) . . ?
C17 N3 Zn2 126.1(3) . . ?
C22 N4 C26 118.2(4) . . ?
C22 N4 Zn2 115.9(3) . . ?
C26 N4 Zn2 125.8(3) . . ?
C27 N5 C31 116.7(5) . . ?
C27 N5 Zn1 128.3(5) . . ?
C31 N5 Zn1 114.8(3) . . ?
C32 N6 C34 120.3(5) . . ?
C32 N6 Zn1 115.8(4) . . ?
C34 N6 Zn1 123.8(3) . . ?
C40 N7 C44 118.6(5) . . ?
C40 N7 Zn1 125.8(4) . . ?
C44 N7 Zn1 114.4(4) . . ?
C45 N8 C47 118.8(4) . . ?
C45 N8 Zn1 116.0(4) . . ?
C47 N8 Zn1 125.1(3) . . ?
C2 C1 N1 122.7(6) . . ?
C1 C2 C3 119.9(6) . . ?
C2 C3 C4 118.9(7) . . ?
C5 C4 C3 118.1(7) . . ?
N1 C5 C4 122.8(5) . . ?
N1 C5 C6 115.5(4) . . ?
C4 C5 C6 121.6(5) . . ?
N2 C6 C7 125.9(4) . . ?
N2 C6 C5 116.2(5) . . ?
C7 C6 C5 117.9(4) . . ?
C9 C8 C13 120.3(4) . . ?
C9 C8 N2 119.8(4) . . ?
C13 C8 N2 119.8(4) . . ?
C10 C9 C8 119.9(4) . . ?
C9 C10 C11 121.0(4) . . ?
C12 C11 C10 119.4(4) . . ?
C12 C11 C14 120.3(4) . . ?
C10 C11 C14 120.2(4) . . ?
C11 C12 C13 120.3(4) . . ?
C8 C13 C12 119.1(4) . . ?
C15 C14 C19 119.2(4) . . ?
C15 C14 C11 123.0(4) . . ?
C19 C14 C11 117.8(4) . . ?
C14 C15 C16 120.1(4) . . ?
C17 C16 C15 119.9(4) . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 N3 119.7(4) . . ?
C16 C17 N3 119.7(4) . . ?
C17 C18 C19 120.2(4) . . ?
C18 C19 C14 119.5(4) . . ?
N3 C20 C21 124.6(4) . . ?
N3 C20 C22 116.6(4) . . ?
C21 C20 C22 118.7(4) . . ?
N4 C22 C23 122.7(4) . . ?
N4 C22 C20 114.7(4) . . ?
C23 C22 C20 122.6(4) . . ?
C24 C23 C22 119.2(5) . . ?
C23 C24 C25 118.9(5) . . ?
C24 C25 C26 118.1(4) . . ?
N4 C26 C25 122.7(5) . . ?
N5 C27 C28 125.5(7) . . ?
C29 C28 C27 117.0(7) . . ?
C28 C29 C30 120.1(7) . . ?
C29 C30 C31 120.4(8) . . ?
N5 C31 C30 120.2(6) . . ?
N5 C31 C32 115.3(5) . . ?
C30 C31 C32 124.4(6) . . ?
N6 C32 C31 117.3(5) . . ?
N6 C32 C33 124.4(5) . . ?
C31 C32 C33 118.3(5) . . ?
C35 C34 C39 119.6(4) . . ?
C35 C34 N6 121.7(5) . . ?
C39 C34 N6 118.6(4) . . ?
C36 C35 C34 120.3(5) . . ?
C35 C36 C37 122.0(5) . . ?
C38 C37 C36 116.4(4) . . ?
C38 C37 C50 121.7(5) . 2_645 ?
C36 C37 C50 121.8(4) . 2_645 ?
C39 C38 C37 122.9(5) . . ?
C38 C39 C34 118.9(5) . . ?
N7 C40 C41 123.2(6) . . ?
C42 C41 C40 117.1(7) . . ?
C43 C42 C41 119.6(7) . . ?
C42 C43 C44 119.7(6) . . ?
N7 C44 C43 121.6(6) . . ?
N7 C44 C45 117.0(5) . . ?
C43 C44 C45 121.3(5) . . ?
N8 C45 C46 125.7(6) . . ?
N8 C45 C44 116.4(5) . . ?
C46 C45 C44 117.9(5) . . ?
C48 C47 C52 118.8(5) . . ?
C48 C47 N8 119.8(5) . . ?
C52 C47 N8 121.4(4) . . ?
C47 C48 C49 120.4(6) . . ?
C50 C49 C48 121.3(5) . . ?
C49 C50 C51 118.2(5) . . ?
C49 C50 C37 121.6(5) . 3_765 ?
C51 C50 C37 120.2(5) . 3_765 ?
C52 C51 C50 121.5(5) . . ?
C51 C52 C47 119.9(4) . . ?
N9 Zn3 N14 96.40(13) . . ?
N9 Zn3 N16 164.07(14) . . ?
N14 Zn3 N16 97.63(13) . . ?
N9 Zn3 N13 98.89(13) . . ?
N14 Zn3 N13 75.81(15) . . ?
N16 Zn3 N13 91.84(13) . . ?
N9 Zn3 N15 91.89(14) . . ?
N14 Zn3 N15 169.80(12) . . ?
N16 Zn3 N15 75.04(14) . . ?
N13 Zn3 N15 97.07(15) . . ?
N9 Zn3 N10 75.06(13) . . ?
N14 Zn3 N10 99.17(14) . . ?
N16 Zn3 N10 95.23(13) . . ?
N13 Zn3 N10 171.84(13) . . ?
N15 Zn3 N10 88.70(14) . . ?
N12 Zn4 N12 97.72(13) 3_665 . ?
N12 Zn4 N12 97.72(13) 3_665 2_655 ?
N12 Zn4 N12 97.72(13) . 2_655 ?
N12 Zn4 N11 89.02(16) 3_665 . ?
N12 Zn4 N11 75.41(14) . . ?
N12 Zn4 N11 171.03(16) 2_655 . ?
N12 Zn4 N11 75.41(14) 3_665 3_665 ?
N12 Zn4 N11 171.03(16) . 3_665 ?
N12 Zn4 N11 89.02(16) 2_655 3_665 ?
N11 Zn4 N11 98.43(13) . 3_665 ?
N12 Zn4 N11 171.03(16) 3_665 2_655 ?
N12 Zn4 N11 89.02(16) . 2_655 ?
N12 Zn4 N11 75.41(14) 2_655 2_655 ?
N11 Zn4 N11 98.43(13) . 2_655 ?
N11 Zn4 N11 98.43(13) 3_665 2_655 ?
C57 N9 C53 118.7(4) . . ?
C57 N9 Zn3 117.0(3) . . ?
C53 N9 Zn3 124.2(3) . . ?
C58 N10 C60 121.7(4) . . ?
C58 N10 Zn3 115.2(3) . . ?
C60 N10 Zn3 123.1(2) . . ?
C72 N11 C69 119.1(4) . . ?
C72 N11 Zn4 117.4(3) . . ?
C69 N11 Zn4 123.5(3) . . ?
C78 N12 C74 118.7(4) . . ?
C78 N12 Zn4 125.4(4) . . ?
C74 N12 Zn4 114.7(3) . . ?
C83 N13 C79 117.9(4) . . ?
C83 N13 Zn3 114.5(3) . . ?
C79 N13 Zn3 125.5(4) . . ?
C84 N14 C86 121.4(4) . . ?
C84 N14 Zn3 115.7(3) . . ?
C86 N14 Zn3 122.9(3) . . ?
C96 N15 C92 118.5(4) . . ?
C96 N15 Zn3 113.2(3) . . ?
C92 N15 Zn3 126.6(3) . . ?
C97 N16 C99 121.0(4) . . ?
C97 N16 Zn3 117.4(3) . . ?
C99 N16 Zn3 121.6(3) . . ?
N9 C53 C54 122.2(4) . . ?
C53 C54 C55 118.4(5) . . ?
C56 C55 C54 118.8(5) . . ?
C57 C56 C55 120.2(5) . . ?
N9 C57 C56 121.5(4) . . ?
N9 C57 C58 115.4(4) . . ?
C56 C57 C58 123.0(4) . . ?
N10 C58 C57 116.9(4) . . ?
N10 C58 C59 125.2(4) . . ?
C57 C58 C59 117.9(4) . . ?
C65 C60 C61 120.6(4) . . ?
C65 C60 N10 120.8(4) . . ?
C61 C60 N10 118.6(4) . . ?
C62 C61 C60 119.8(5) . . ?
C61 C62 C63 120.0(4) . . ?
C64 C63 C62 118.9(4) . . ?
C64 C63 C66 121.6(4) . . ?
C62 C63 C66 119.4(4) . . ?
C63 C64 C65 122.3(5) . . ?
C60 C65 C64 118.2(4) . . ?
C67 C66 C71 117.8(4) . . ?
C67 C66 C63 123.4(4) . . ?
C71 C66 C63 118.8(4) . . ?
C66 C67 C68 122.1(5) . . ?
C69 C68 C67 118.8(4) . . ?
C68 C69 C70 121.1(4) . . ?
C68 C69 N11 118.9(4) . . ?
C70 C69 N11 119.9(4) . . ?
C69 C70 C71 118.9(4) . . ?
C66 C71 C70 121.3(4) . . ?
N11 C72 C73 125.3(5) . . ?
N11 C72 C74 115.5(5) . . ?
C73 C72 C74 119.3(4) . . ?
N12 C74 C75 121.4(5) . . ?
N12 C74 C72 116.3(4) . . ?
C75 C74 C72 122.3(5) . . ?
C76 C75 C74 119.4(6) . . ?
C77 C76 C75 118.7(6) . . ?
C76 C77 C78 120.4(6) . . ?
N12 C78 C77 121.3(5) . . ?
N13 C79 C80 124.2(6) . . ?
C79 C80 C81 117.1(6) . . ?
C82 C81 C80 119.9(5) . . ?
C81 C82 C83 118.6(6) . . ?
N13 C83 C82 122.2(5) . . ?
N13 C83 C84 115.8(4) . . ?
C82 C83 C84 121.7(5) . . ?
N14 C84 C83 117.0(4) . . ?
N14 C84 C85 124.1(5) . . ?
C83 C84 C85 118.9(4) . . ?
C91 C86 C87 119.8(4) . . ?
C91 C86 N14 120.6(4) . . ?
C87 C86 N14 119.5(3) . . ?
C88 C87 C86 119.3(4) . . ?
C87 C88 C89 121.3(4) . . ?
C90 C89 C88 118.6(4) . . ?
C90 C89 C102 121.4(4) . 3_665 ?
C88 C89 C102 120.0(4) . 3_665 ?
C89 C90 C91 119.9(4) . . ?
C86 C91 C90 121.0(4) . . ?
N15 C92 C93 124.0(4) . . ?
C94 C93 C92 118.2(5) . . ?
C93 C94 C95 119.2(5) . . ?
C96 C95 C94 118.0(5) . . ?
N15 C96 C95 122.2(4) . . ?
N15 C96 C97 116.8(4) . . ?
C95 C96 C97 121.0(4) . . ?
N16 C97 C96 115.8(4) . . ?
N16 C97 C98 125.5(5) . . ?
C96 C97 C98 118.7(4) . . ?
C100 C99 C104 120.2(4) . . ?
C100 C99 N16 122.0(4) . . ?
C104 C99 N16 117.7(4) . . ?
C99 C100 C101 119.2(4) . . ?
C100 C101 C102 121.1(4) . . ?
C103 C102 C101 117.2(4) . . ?
C103 C102 C89 122.7(4) . 2_655 ?
C101 C102 C89 120.1(4) . 2_655 ?
C104 C103 C102 122.7(4) . . ?
C103 C104 C99 119.5(4) . . ?
N21 Zn5 N18 99.43(15) . . ?
N21 Zn5 N17 95.97(15) . . ?
N18 Zn5 N17 99.31(15) . . ?
N21 Zn5 N22 76.02(14) . . ?
N18 Zn5 N22 171.41(14) . . ?
N17 Zn5 N22 88.49(15) . . ?
N21 Zn5 N24 90.96(15) . . ?
N18 Zn5 N24 75.25(16) . . ?
N17 Zn5 N24 171.85(16) . . ?
N22 Zn5 N24 97.37(15) . . ?
N21 Zn5 N23 169.21(15) . . ?
N18 Zn5 N23 88.91(15) . . ?
N17 Zn5 N23 75.80(16) . . ?
N22 Zn5 N23 96.54(14) . . ?
N24 Zn5 N23 97.81(15) . . ?
N20 Zn6 N20 96.9(2) 2_665 3_565 ?
N20 Zn6 N20 96.9(2) 2_665 . ?
N20 Zn6 N20 96.9(2) 3_565 . ?
N20 Zn6 N19 76.4(2) 2_665 2_665 ?
N20 Zn6 N19 89.1(3) 3_565 2_665 ?
N20 Zn6 N19 171.6(3) . 2_665 ?
N20 Zn6 N19 89.1(3) 2_665 . ?
N20 Zn6 N19 171.6(3) 3_565 . ?
N20 Zn6 N19 76.4(2) . . ?
N19 Zn6 N19 98.15(16) 2_665 . ?
N20 Zn6 N19 171.6(3) 2_665 3_565 ?
N20 Zn6 N19 76.4(2) 3_565 3_565 ?
N20 Zn6 N19 89.1(3) . 3_565 ?
N19 Zn6 N19 98.15(16) 2_665 3_565 ?
N19 Zn6 N19 98.15(16) . 3_565 ?
C105 N17 C109 118.4(4) . . ?
C105 N17 Zn5 125.6(3) . . ?
C109 N17 Zn5 114.6(3) . . ?
C144 N18 C148 117.4(4) . . ?
C144 N18 Zn5 125.3(3) . . ?
C148 N18 Zn5 116.7(3) . . ?
C124 N19 C121 123.3(6) . . ?
C124 N19 Zn6 113.4(5) . . ?
C121 N19 Zn6 123.2(4) . . ?
C131 N21 C135 118.5(4) . . ?
C131 N21 Zn5 126.6(4) . . ?
C135 N21 Zn5 114.8(3) . . ?
C136 N22 C138 120.7(4) . . ?
C136 N22 Zn5 115.9(3) . . ?
C138 N22 Zn5 123.4(3) . . ?
C110 N23 C112 122.0(4) . . ?
C110 N23 Zn5 114.8(3) . . ?
C112 N23 Zn5 123.2(3) . . ?
C149 N24 C151 121.2(4) . . ?
C149 N24 Zn5 116.3(4) . . ?
C151 N24 Zn5 122.4(3) . . ?
N17 C105 C106 123.2(5) . . ?
C105 C106 C107 119.3(6) . . ?
C106 C107 C108 120.0(5) . . ?
C109 C108 C107 118.4(5) . . ?
N17 C109 C108 120.7(5) . . ?
N17 C109 C110 115.8(4) . . ?
C108 C109 C110 123.4(5) . . ?
N23 C110 C109 117.9(4) . . ?
N23 C110 C111 125.2(5) . . ?
C109 C110 C111 116.9(4) . . ?
N23 C112 C117 122.4(4) . . ?
N23 C112 C113 121.4(5) . . ?
C117 C112 C113 116.2(5) . . ?
C114 C113 C112 121.7(5) . . ?
C113 C114 C115 121.4(5) . . ?
C114 C115 C116 116.7(5) . . ?
C114 C115 C118 123.1(5) . . ?
C116 C115 C118 120.2(5) . . ?
C117 C116 C115 120.9(5) . . ?
C116 C117 C112 123.0(5) . . ?
C119 C118 C123 117.1(6) . . ?
C119 C118 C115 123.1(6) . . ?
C123 C118 C115 119.7(5) . . ?
C118 C119 C120 120.2(7) . . ?
C121 C120 C119 122.9(6) . . ?
C120 C121 C122 117.9(6) . . ?
C120 C121 N19 122.4(5) . . ?
C122 C121 N19 119.4(6) . . ?
C123 C122 C121 119.1(6) . . ?
C122 C123 C118 122.7(5) . . ?
N19 C124 C126 118.8(7) . . ?
N19 C124 C125 122.5(8) . . ?
C126 C124 C125 118.6(7) . . ?
C126 N20 C130 111.5(7) . . ?
C126 N20 C30' 134.0(7) . . ?
C130 N20 C30' 27.0(8) . . ?
C126 N20 Zn6 114.3(5) . . ?
C130 N20 Zn6 132.3(6) . . ?
C30' N20 Zn6 111.6(6) . . ?
N20 C126 C27' 117.4(8) . . ?
N20 C126 C127 137.6(9) . . ?
C27' C126 C127 21.0(6) . . ?
N20 C126 C124 116.8(7) . . ?
C27' C126 C124 125.8(8) . . ?
C127 C126 C124 105.1(8) . . ?
C128 C127 C126 103.5(10) . . ?
C127 C128 C129 127.5(13) . . ?
C130 C129 C128 112.8(12) . . ?
N20 C130 C129 127.0(10) . . ?
C28' C27' C126 111.6(9) . . ?
C29' C28' C27' 126.6(11) . . ?
C30' C29' C28' 116.0(12) . . ?
N20 C30' C29' 113.5(11) . . ?
N21 C131 C132 121.7(6) . . ?
C133 C132 C131 118.8(6) . . ?
C134 C133 C132 120.7(6) . . ?
C133 C134 C135 119.4(6) . . ?
N21 C135 C134 120.9(5) . . ?
N21 C135 C136 115.9(4) . . ?
C134 C135 C136 123.2(5) . . ?
N22 C136 C135 116.9(5) . . ?
N22 C136 C137 123.6(5) . . ?
C135 C136 C137 119.4(5) . . ?
C139 C138 C143 120.3(4) . . ?
C139 C138 N22 121.5(4) . . ?
C143 C138 N22 118.2(4) . . ?
C138 C139 C140 119.0(5) . . ?
C139 C140 C141 122.0(5) . . ?
C142 C141 C140 118.2(4) . . ?
C142 C141 C154 121.9(4) . 2_665 ?
C140 C141 C154 119.9(5) . 2_665 ?
C141 C142 C143 121.1(5) . . ?
C142 C143 C138 119.3(5) . . ?
N18 C144 C145 124.7(5) . . ?
C144 C145 C146 117.6(6) . . ?
C145 C146 C147 119.3(6) . . ?
C148 C147 C146 118.7(5) . . ?
N18 C148 C147 122.1(5) . . ?
N18 C148 C149 114.7(4) . . ?
C147 C148 C149 123.2(5) . . ?
N24 C149 C148 116.8(4) . . ?
N24 C149 C150 125.9(5) . . ?
C148 C149 C150 117.3(5) . . ?
C152 C151 C156 121.0(5) . . ?
C152 C151 N24 119.8(5) . . ?
C156 C151 N24 119.0(4) . . ?
C151 C152 C153 118.0(5) . . ?
C154 C153 C152 121.5(5) . . ?
C153 C154 C155 118.7(5) . . ?
C153 C154 C141 119.2(5) . 3_565 ?
C155 C154 C141 122.1(5) . 3_565 ?
C154 C155 C156 120.5(5) . . ?
C151 C156 C155 120.1(5) . . ?
O11 Cl1 O11 108.72(15) . 2_645 ?
O11 Cl1 O11 108.72(15) . 3_765 ?
O11 Cl1 O11 108.72(15) 2_645 3_765 ?
O11 Cl1 O12 110.21(15) . . ?
O11 Cl1 O12 110.21(15) 2_645 . ?
O11 Cl1 O12 110.21(15) 3_765 . ?
O22 Cl2 O22 109.75(16) 2_655 . ?
O22 Cl2 O22 109.75(16) 2_655 3_665 ?
O22 Cl2 O22 109.75(16) . 3_665 ?
O22 Cl2 O21 109.19(16) 2_655 . ?
O22 Cl2 O21 109.19(16) . . ?
O22 Cl2 O21 109.19(16) 3_665 . ?
O31 Cl3 O31 109.65(19) . 3_565 ?
O31 Cl3 O31 109.65(19) . 2_665 ?
O31 Cl3 O31 109.65(19) 3_565 2_665 ?
O31 Cl3 O32 109.29(19) . . ?
O31 Cl3 O32 109.29(19) 3_565 . ?
O31 Cl3 O32 109.29(19) 2_665 . ?
O43 Cl4 O42 111.0(4) . . ?
O43 Cl4 O44 109.8(3) . . ?
O42 Cl4 O44 109.2(3) . . ?
O43 Cl4 O41 109.4(3) . . ?
O42 Cl4 O41 108.1(3) . . ?
O44 Cl4 O41 109.3(3) . . ?
O54 Cl5 O51 110.7(4) . . ?
O54 Cl5 O53 111.5(3) . . ?
O51 Cl5 O53 109.9(5) . . ?
O54 Cl5 O52 108.8(3) . . ?
O51 Cl5 O52 108.1(5) . . ?
O53 Cl5 O52 107.7(4) . . ?
O61 Cl6 O63 112.8(4) . . ?
O61 Cl6 O62 107.7(4) . . ?
O63 Cl6 O62 106.6(4) . . ?
O61 Cl6 O64 110.0(3) . . ?
O63 Cl6 O64 109.4(3) . . ?
O62 Cl6 O64 110.3(3) . . ?
O73 Cl7 O72 116.7(8) . . ?
O73 Cl7 O74 98.7(8) . . ?
O72 Cl7 O74 105.4(6) . . ?
O73 Cl7 O71 109.0(6) . . ?
O72 Cl7 O71 114.3(5) . . ?
O74 Cl7 O71 111.7(6) . . ?
O82 Cl8 O82' 22.9(8) . . ?
O82 Cl8 O84 110.4(6) . . ?
O82' Cl8 O84 90.5(7) . . ?
O82 Cl8 O84' 128.0(7) . . ?
O82' Cl8 O84' 110.6(5) . . ?
O84 Cl8 O84' 21.7(7) . . ?
O82 Cl8 O83' 88.4(8) . . ?
O82' Cl8 O83' 109.7(5) . . ?
O84 Cl8 O83' 126.3(6) . . ?
O84' Cl8 O83' 109.5(5) . . ?
O82 Cl8 O81 110.8(5) . . ?
O82' Cl8 O81 109.8(4) . . ?
O84 Cl8 O81 110.4(5) . . ?
O84' Cl8 O81 108.8(4) . . ?
O83' Cl8 O81 108.3(5) . . ?
O82 Cl8 O83 109.8(6) . . ?
O82' Cl8 O83 129.5(7) . . ?
O84 Cl8 O83 109.7(5) . . ?
O84' Cl8 O83 90.0(7) . . ?
O83' Cl8 O83 22.6(7) . . ?
O81 Cl8 O83 105.6(5) . . ?
O93' Cl9 O93 140.9(10) . . ?
O93' Cl9 O92 56.3(8) . . ?
O93 Cl9 O92 110.4(9) . . ?
O93' Cl9 O94 52.8(10) . . ?
O93 Cl9 O94 114.2(10) . . ?
O92 Cl9 O94 107.6(8) . . ?
O93' Cl9 O92' 113.4(9) . . ?
O93 Cl9 O92' 56.4(9) . . ?
O92 Cl9 O92' 148.4(9) . . ?
O94 Cl9 O92' 63.0(9) . . ?
O93' Cl9 O94' 109.5(9) . . ?
O93 Cl9 O94' 52.7(11) . . ?
O92 Cl9 O94' 59.0(9) . . ?
O94 Cl9 O94' 139.2(10) . . ?
O92' Cl9 O94' 106.9(9) . . ?
O93' Cl9 O91 110.4(7) . . ?
O93 Cl9 O91 108.5(9) . . ?
O92 Cl9 O91 104.7(7) . . ?
O94 Cl9 O91 111.0(7) . . ?
O92' Cl9 O91 106.8(9) . . ?
O94' Cl9 O91 109.7(9) . . ?
O101 Cl10 O3' 145.6(11) . . ?
O101 Cl10 O102 112.4(8) . . ?
O3' Cl10 O102 51.9(10) . . ?
O101 Cl10 O2' 85.7(10) . . ?
O3' Cl10 O2' 112.2(10) . . ?
O102 Cl10 O2' 161.9(11) . . ?
O101 Cl10 O1' 31.0(8) . . ?
O3' Cl10 O1' 114.8(10) . . ?
O102 Cl10 O1' 89.3(8) . . ?
O2' Cl10 O1' 106.9(9) . . ?
O101 Cl10 O104 111.3(10) . . ?
O3' Cl10 O104 58.7(10) . . ?
O102 Cl10 O104 107.0(9) . . ?
O2' Cl10 O104 62.8(10) . . ?
O1' Cl10 O104 100.9(12) . . ?
O101 Cl10 O4' 94.2(12) . . ?
O3' Cl10 O4' 105.7(9) . . ?
O102 Cl10 O4' 71.2(10) . . ?
O2' Cl10 O4' 110.2(10) . . ?
O1' Cl10 O4' 106.9(10) . . ?
O104 Cl10 O4' 152.1(12) . . ?
O101 Cl10 O103 112.9(9) . . ?
O3' Cl10 O103 101.3(11) . . ?
O102 Cl10 O103 105.8(8) . . ?
O2' Cl10 O103 66.1(10) . . ?
O1' Cl10 O103 142.3(11) . . ?
O104 Cl10 O103 106.9(9) . . ?
O4' Cl10 O103 50.2(10) . . ?
C159 O5 C158 108.6(9) . . ?
O5 C158 C157 108.3(10) . . ?
C58' O5' C159 125.6(16) . . ?
O5' C58' C57' 116.4(19) . . ?
O5 C159 O5' 94.3(10) . . ?
O5 C159 C160 106.1(9) . . ?
O5' C159 C160 117.1(10) . . ?
N25 C162 C161 179.5(11) . . ?
N26 C164 C163 174.0(13) . . ?
N27 C166 C165 177.3(10) . . ?
N28 C167 C168 162(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N5 2.143(4) . ?
Zn1 N1 2.152(4) . ?
Zn1 N2 2.173(4) . ?
Zn1 N6 2.173(4) . ?
Zn1 N7 2.176(4) . ?
Zn1 N8 2.190(4) . ?
Zn2 N4 2.151(4) 3_765 ?
Zn2 N4 2.151(4) 2_645 ?
Zn2 N4 2.151(4) . ?
Zn2 N3 2.156(3) . ?
Zn2 N3 2.156(3) 2_645 ?
Zn2 N3 2.156(3) 3_765 ?
N1 C5 1.332(7) . ?
N1 C1 1.351(7) . ?
N2 C6 1.257(6) . ?
N2 C8 1.456(5) . ?
N3 C20 1.274(6) . ?
N3 C17 1.448(5) . ?
N4 C22 1.332(6) . ?
N4 C26 1.332(6) . ?
N5 C27 1.337(7) . ?
N5 C31 1.366(8) . ?
N6 C32 1.291(7) . ?
N6 C34 1.430(6) . ?
N7 C40 1.315(8) . ?
N7 C44 1.321(7) . ?
N8 C45 1.276(7) . ?
N8 C47 1.419(7) . ?
C1 C2 1.340(10) . ?
C2 C3 1.356(12) . ?
C3 C4 1.381(9) . ?
C4 C5 1.373(8) . ?
C5 C6 1.514(7) . ?
C6 C7 1.467(8) . ?
C8 C9 1.389(7) . ?
C8 C13 1.392(6) . ?
C9 C10 1.364(7) . ?
C10 C11 1.389(6) . ?
C11 C12 1.383(7) . ?
C11 C14 1.514(6) . ?
C12 C13 1.397(6) . ?
C14 C15 1.379(7) . ?
C14 C19 1.412(6) . ?
C15 C16 1.390(7) . ?
C16 C17 1.385(6) . ?
C17 C18 1.358(6) . ?
C18 C19 1.392(7) . ?
C20 C21 1.503(6) . ?
C20 C22 1.517(6) . ?
C22 C23 1.376(7) . ?
C23 C24 1.374(7) . ?
C24 C25 1.383(8) . ?
C25 C26 1.392(7) . ?
C27 C28 1.358(10) . ?
C28 C29 1.356(12) . ?
C29 C30 1.366(11) . ?
C30 C31 1.376(9) . ?
C31 C32 1.472(8) . ?
C32 C33 1.495(9) . ?
C34 C35 1.389(7) . ?
C34 C39 1.398(8) . ?
C35 C36 1.346(7) . ?
C36 C37 1.423(8) . ?
C37 C38 1.377(7) . ?
C37 C50 1.509(8) 2_645 ?
C38 C39 1.375(7) . ?
C40 C41 1.392(10) . ?
C41 C42 1.380(11) . ?
C42 C43 1.337(11) . ?
C43 C44 1.390(9) . ?
C44 C45 1.496(8) . ?
C45 C46 1.461(9) . ?
C47 C48 1.384(7) . ?
C47 C52 1.407(8) . ?
C48 C49 1.390(8) . ?
C49 C50 1.360(9) . ?
C50 C51 1.414(7) . ?
C50 C37 1.509(7) 3_765 ?
C51 C52 1.356(7) . ?
Zn3 N9 2.130(3) . ?
Zn3 N14 2.155(4) . ?
Zn3 N16 2.160(3) . ?
Zn3 N13 2.162(4) . ?
Zn3 N15 2.184(4) . ?
Zn3 N10 2.224(4) . ?
Zn4 N12 2.146(4) 3_665 ?
Zn4 N12 2.146(4) . ?
Zn4 N12 2.146(4) 2_655 ?
Zn4 N11 2.181(4) . ?
Zn4 N11 2.181(4) 3_665 ?
Zn4 N11 2.181(4) 2_655 ?
N9 C57 1.336(5) . ?
N9 C53 1.365(6) . ?
N10 C58 1.279(5) . ?
N10 C60 1.414(6) . ?
N11 C72 1.281(6) . ?
N11 C69 1.446(6) . ?
N12 C78 1.313(7) . ?
N12 C74 1.362(7) . ?
N13 C83 1.323(7) . ?
N13 C79 1.336(6) . ?
N14 C84 1.292(6) . ?
N14 C86 1.432(6) . ?
N15 C96 1.323(6) . ?
N15 C92 1.334(6) . ?
N16 C97 1.264(6) . ?
N16 C99 1.446(6) . ?
C53 C54 1.370(7) . ?
C54 C55 1.391(8) . ?
C55 C56 1.379(9) . ?
C56 C57 1.368(7) . ?
C57 C58 1.497(7) . ?
C58 C59 1.512(7) . ?
C60 C65 1.389(7) . ?
C60 C61 1.399(6) . ?
C61 C62 1.394(7) . ?
C62 C63 1.396(7) . ?
C63 C64 1.376(7) . ?
C63 C66 1.492(6) . ?
C64 C65 1.395(6) . ?
C66 C67 1.370(7) . ?
C66 C71 1.399(7) . ?
C67 C68 1.414(7) . ?
C68 C69 1.378(7) . ?
C69 C70 1.382(7) . ?
C70 C71 1.411(6) . ?
C72 C73 1.463(8) . ?
C72 C74 1.485(7) . ?
C74 C75 1.382(7) . ?
C75 C76 1.377(9) . ?
C76 C77 1.339(10) . ?
C77 C78 1.408(8) . ?
C79 C80 1.355(8) . ?
C80 C81 1.390(10) . ?
C81 C82 1.362(9) . ?
C82 C83 1.384(7) . ?
C83 C84 1.486(7) . ?
C84 C85 1.502(8) . ?
C86 C91 1.368(6) . ?
C86 C87 1.421(7) . ?
C87 C88 1.359(7) . ?
C88 C89 1.423(6) . ?
C89 C90 1.388(7) . ?
C89 C102 1.479(6) 3_665 ?
C90 C91 1.396(7) . ?
C92 C93 1.377(8) . ?
C93 C94 1.369(8) . ?
C94 C95 1.407(8) . ?
C95 C96 1.404(7) . ?
C96 C97 1.494(7) . ?
C97 C98 1.499(7) . ?
C99 C100 1.383(7) . ?
C99 C104 1.409(6) . ?
C100 C101 1.390(7) . ?
C101 C102 1.423(6) . ?
C102 C103 1.381(7) . ?
C102 C89 1.479(6) 2_655 ?
C103 C104 1.361(6) . ?
Zn5 N21 2.118(4) . ?
Zn5 N18 2.126(4) . ?
Zn5 N17 2.145(4) . ?
Zn5 N22 2.180(4) . ?
Zn5 N24 2.192(4) . ?
Zn5 N23 2.208(4) . ?
Zn6 N20 2.162(6) 2_665 ?
Zn6 N20 2.162(6) 3_565 ?
Zn6 N20 2.162(6) . ?
Zn6 N19 2.192(5) 2_665 ?
Zn6 N19 2.192(5) . ?
Zn6 N19 2.192(5) 3_565 ?
N17 C105 1.343(7) . ?
N17 C109 1.361(6) . ?
N18 C144 1.333(7) . ?
N18 C148 1.343(6) . ?
N19 C124 1.277(9) . ?
N19 C121 1.421(8) . ?
N21 C131 1.344(6) . ?
N21 C135 1.368(7) . ?
N22 C136 1.272(6) . ?
N22 C138 1.435(6) . ?
N23 C110 1.282(6) . ?
N23 C112 1.380(7) . ?
N24 C149 1.268(7) . ?
N24 C151 1.432(7) . ?
C105 C106 1.346(7) . ?
C106 C107 1.355(9) . ?
C107 C108 1.392(10) . ?
C108 C109 1.387(7) . ?
C109 C110 1.475(8) . ?
C110 C111 1.495(7) . ?
C112 C117 1.396(8) . ?
C112 C113 1.410(7) . ?
C113 C114 1.383(8) . ?
C114 C115 1.408(8) . ?
C115 C116 1.417(7) . ?
C115 C118 1.469(8) . ?
C116 C117 1.370(8) . ?
C118 C119 1.380(8) . ?
C118 C123 1.382(9) . ?
C119 C120 1.385(10) . ?
C120 C121 1.346(10) . ?
C121 C122 1.407(8) . ?
C122 C123 1.381(9) . ?
C124 C126 1.487(12) . ?
C124 C125 1.549(12) . ?
N20 C126 1.306(10) . ?
N20 C130 1.334(12) . ?
N20 C30' 1.335(12) . ?
C126 C27' 1.454(12) . ?
C126 C127 1.455(12) . ?
C127 C128 1.441(9) . ?
C128 C129 1.444(9) . ?
C129 C130 1.432(9) . ?
C27' C28' 1.441(9) . ?
C28' C29' 1.440(9) . ?
C29' C30' 1.432(9) . ?
C131 C132 1.402(8) . ?
C132 C133 1.367(11) . ?
C133 C134 1.346(10) . ?
C134 C135 1.404(8) . ?
C135 C136 1.473(7) . ?
C136 C137 1.519(8) . ?
C138 C139 1.383(8) . ?
C138 C143 1.403(7) . ?
C139 C140 1.387(7) . ?
C140 C141 1.394(7) . ?
C141 C142 1.383(8) . ?
C141 C154 1.496(7) 2_665 ?
C142 C143 1.396(7) . ?
C144 C145 1.353(8) . ?
C145 C146 1.376(9) . ?
C146 C147 1.392(10) . ?
C147 C148 1.369(8) . ?
C148 C149 1.503(8) . ?
C149 C150 1.503(7) . ?
C151 C152 1.385(8) . ?
C151 C156 1.396(7) . ?
C152 C153 1.429(8) . ?
C153 C154 1.395(7) . ?
C154 C155 1.396(7) . ?
C154 C141 1.496(7) 3_565 ?
C155 C156 1.399(8) . ?
Cl1 O11 1.440(3) . ?
Cl1 O11 1.440(3) 2_645 ?
Cl1 O11 1.440(3) 3_765 ?
Cl1 O12 1.444(6) . ?
Cl2 O22 1.426(3) 2_655 ?
Cl2 O22 1.426(3) . ?
Cl2 O22 1.426(3) 3_665 ?
Cl2 O21 1.433(7) . ?
Cl3 O31 1.416(4) . ?
Cl3 O31 1.416(4) 3_565 ?
Cl3 O31 1.416(4) 2_665 ?
Cl3 O32 1.450(7) . ?
Cl4 O43 1.398(5) . ?
Cl4 O42 1.419(5) . ?
Cl4 O44 1.427(4) . ?
Cl4 O41 1.428(4) . ?
Cl5 O54 1.404(5) . ?
Cl5 O51 1.406(6) . ?
Cl5 O53 1.407(6) . ?
Cl5 O52 1.436(7) . ?
Cl6 O61 1.402(5) . ?
Cl6 O63 1.417(5) . ?
Cl6 O62 1.422(6) . ?
Cl6 O64 1.440(4) . ?
Cl7 O73 1.269(9) . ?
Cl7 O72 1.366(8) . ?
Cl7 O74 1.383(10) . ?
Cl7 O71 1.449(8) . ?
Cl8 O82 1.405(6) . ?
Cl8 O82' 1.412(6) . ?
Cl8 O84 1.412(6) . ?
Cl8 O84' 1.425(6) . ?
Cl8 O83' 1.426(6) . ?
Cl8 O81 1.428(4) . ?
Cl8 O83 1.444(6) . ?
Cl9 O93' 1.408(8) . ?
Cl9 O93 1.418(7) . ?
Cl9 O92 1.420(8) . ?
Cl9 O94 1.421(8) . ?
Cl9 O92' 1.426(8) . ?
Cl9 O94' 1.441(7) . ?
Cl9 O91 1.454(6) . ?
Cl10 O101 1.399(8) . ?
Cl10 O3' 1.422(8) . ?
Cl10 O102 1.426(7) . ?
Cl10 O2' 1.431(8) . ?
Cl10 O1' 1.433(8) . ?
Cl10 O104 1.442(8) . ?
Cl10 O4' 1.451(8) . ?
Cl10 O103 1.454(8) . ?
O5 C159 1.234(14) . ?
O5 C158 1.424(15) . ?
C157 C158 1.485(19) . ?
O5' C58' 1.30(2) . ?
O5' C159 1.528(18) . ?
C57' C58' 1.84(4) . ?
C159 C160 1.554(14) . ?
N25 C162 1.090(9) . ?
C161 C162 1.317(14) . ?
N26 C164 1.229(16) . ?
C163 C164 1.335(16) . ?
N27 C166 1.092(9) . ?
C165 C166 1.317(12) . ?
N28 C167 1.13(3) . ?
C167 C168 1.41(3) . ?
