#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:59:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179434 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/31/4333177.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_4333177
loop_
_publ_author_name
'Konarev, Dmitri V.'
'Khasanov, Salavat S.'
'Saito, Gunzi'
'Otsuka, Akihiro'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Ionic and neutral C60 complexes with coordination assemblies of metal
 tetraphenylporphyrins, MIITPP2.DMP (M=Mn, Zn). Coexistence of (C60-)2
 dimers bonded by one and two single bonds in the same compound.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7601
_journal_page_last               7609
_journal_paper_doi               10.1021/ic061628z
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'2(C44 H28 N4 ZN1), C6 H14 N2, 2(C60), 4(C6 H5 CL1)'
_chemical_formula_sum            'C238 H90 Cl4 N10 Zn2'
_chemical_formula_weight         3361.74
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 105.794(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.0420(10)
_cell_length_b                   30.708(2)
_cell_length_c                   18.1860(10)
_cell_measurement_reflns_used    5327
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.31
_cell_volume                     7545.8(8)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       'φ scans'
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43727
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  0.9133
_exptl_absorpt_correction_T_min  0.8368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.297
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1708
_refine_ls_number_reflns         18697
_refine_ls_number_restraints     10003
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1134P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.1871
_reflns_number_gt                12800
_reflns_number_total             18697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061628zsup2.cif
_cod_data_source_block           sn013
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

 Adding full bibliography for 4333176--4333177.cif.
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               4333177
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.373516(15) 0.415609(7) 0.996175(12) 0.01771(6) Uani 1 1 d . . .
N1 N 0.47389(12) 0.40308(5) 1.10032(9) 0.0189(3) Uani 1 1 d . . .
N2 N 0.26556(12) 0.42325(5) 1.05481(9) 0.0196(3) Uani 1 1 d . A .
N3 N 0.25975(12) 0.40263(5) 0.89920(9) 0.0208(3) Uani 1 1 d . A .
N4 N 0.47017(11) 0.38523(5) 0.94357(9) 0.0192(3) Uani 1 1 d . A .
C1 C 0.56969(14) 0.38923(6) 1.11188(11) 0.0199(4) Uani 1 1 d . . .
C2 C 0.62400(15) 0.39640(7) 1.19050(11) 0.0242(4) Uani 1 1 d . . .
H2 H 0.6916 0.3896 1.2132 0.029 Uiso 1 1 calc R . .
C3 C 0.56021(15) 0.41463(7) 1.22588(11) 0.0242(4) Uani 1 1 d . . .
H3 H 0.5751 0.4237 1.2777 0.029 Uiso 1 1 calc R . .
C4 C 0.46553(15) 0.41759(6) 1.16964(11) 0.0206(4) Uani 1 1 d . A .
C5 C 0.37724(15) 0.43140(6) 1.18482(11) 0.0224(4) Uani 1 1 d . . .
C6 C 0.28357(15) 0.42981(6) 1.13229(11) 0.0213(4) Uani 1 1 d . A .
C7 C 0.19050(16) 0.43246(7) 1.15200(12) 0.0268(4) Uani 1 1 d . . .
H7 H 0.1822 0.4373 1.2015 0.032 Uiso 1 1 calc R A .
C8 C 0.11751(16) 0.42674(7) 1.08642(12) 0.0251(4) Uani 1 1 d . A .
H8 H 0.0484 0.4261 1.0814 0.030 Uiso 1 1 calc R . .
C9 C 0.16469(15) 0.42176(6) 1.02557(12) 0.0202(4) Uani 1 1 d . . .
C10 C 0.11444(14) 0.41642(6) 0.94810(11) 0.0201(4) Uani 1 1 d . A .
C11 C 0.16109(14) 0.40947(6) 0.88935(11) 0.0213(4) Uani 1 1 d . . .
C12 C 0.10941(15) 0.40818(7) 0.80889(12) 0.0282(5) Uani 1 1 d . A .
H12 H 0.0403 0.4120 0.7870 0.034 Uiso 1 1 calc R . .
C13 C 0.17792(15) 0.40056(8) 0.77073(12) 0.0285(5) Uani 1 1 d . . .
H13 H 0.1665 0.3986 0.7169 0.034 Uiso 1 1 calc R A .
C14 C 0.27254(14) 0.39589(7) 0.82789(11) 0.0226(4) Uani 1 1 d . A .
C15 C 0.36074(14) 0.38366(7) 0.81153(11) 0.0228(4) Uani 1 1 d . . .
C16 C 0.45128(14) 0.37644(6) 0.86647(11) 0.0208(4) Uani 1 1 d . A .
C17 C 0.53623(15) 0.35563(7) 0.85193(12) 0.0249(4) Uani 1 1 d . . .
H17 H 0.5431 0.3470 0.8035 0.030 Uiso 1 1 calc R A .
C18 C 0.60449(15) 0.35061(7) 0.92021(11) 0.0242(4) Uani 1 1 d . A .
H18 H 0.6674 0.3370 0.9289 0.029 Uiso 1 1 calc R . .
C19 C 0.56349(14) 0.36981(6) 0.97728(11) 0.0214(4) Uani 1 1 d . . .
C20 C 0.61146(14) 0.37189(6) 1.05596(11) 0.0201(4) Uani 1 1 d . A .
C21 C 0.71272(14) 0.35219(7) 1.08305(11) 0.0222(4) Uani 1 1 d . . .
C22 C 0.79134(15) 0.36760(7) 1.05766(12) 0.0272(4) Uani 1 1 d . A .
H22 H 0.7821 0.3923 1.0250 0.033 Uiso 1 1 calc R . .
C23 C 0.88292(16) 0.34737(8) 1.07935(13) 0.0339(5) Uani 1 1 d . . .
H23 H 0.9363 0.3583 1.0621 0.041 Uiso 1 1 calc R A .
C24 C 0.89631(17) 0.31093(9) 1.12646(13) 0.0378(6) Uani 1 1 d . A .
H24 H 0.9583 0.2963 1.1399 0.045 Uiso 1 1 calc R . .
C25 C 0.81982(17) 0.29600(8) 1.15377(13) 0.0330(5) Uani 1 1 d . . .
H25 H 0.8294 0.2716 1.1872 0.040 Uiso 1 1 calc R A .
C26 C 0.72844(15) 0.31685(7) 1.13216(12) 0.0269(4) Uani 1 1 d . A .
H26 H 0.6760 0.3067 1.1514 0.032 Uiso 1 1 calc R . .
C27A C 0.3869(4) 0.45062(10) 1.26229(19) 0.0304(9) Uani 0.711(4) 1 d PG A 1
C28A C 0.3826(2) 0.49557(9) 1.26974(14) 0.0432(9) Uani 0.711(4) 1 d PG A 1
H28A H 0.3737 0.5137 1.2261 0.052 Uiso 0.711(4) 1 calc PR A 1
C29A C 0.3913(3) 0.51399(9) 1.34109(16) 0.0617(13) Uani 0.711(4) 1 d PG A 1
H29A H 0.3884 0.5447 1.3462 0.074 Uiso 0.711(4) 1 calc PR A 1
C30A C 0.4043(3) 0.48745(13) 1.40499(13) 0.0680(18) Uani 0.711(4) 1 d PG A 1
H30A H 0.4103 0.5000 1.4538 0.082 Uiso 0.711(4) 1 calc PR A 1
C31A C 0.4087(4) 0.44250(13) 1.3975(2) 0.080(2) Uani 0.711(4) 1 d PG A 1
H31A H 0.4176 0.4244 1.4412 0.095 Uiso 0.711(4) 1 calc PR A 1
C32A C 0.3999(5) 0.42408(9) 1.3262(3) 0.0463(9) Uani 0.711(4) 1 d PG A 1
H32A H 0.4029 0.3934 1.3211 0.056 Uiso 0.711(4) 1 calc PR A 1
C27B C 0.3737(11) 0.4420(3) 1.2659(5) 0.0304(9) Uani 0.289(4) 1 d PG A 2
C28B C 0.3389(7) 0.4831(3) 1.2778(4) 0.0432(9) Uani 0.289(4) 1 d PG A 2
H28B H 0.3188 0.5029 1.2364 0.052 Uiso 0.289(4) 1 calc PR A 2
C29B C 0.3335(7) 0.4951(3) 1.3502(4) 0.0617(13) Uani 0.289(4) 1 d PG A 2
H29B H 0.3097 0.5231 1.3583 0.074 Uiso 0.289(4) 1 calc PR A 2
C30B C 0.3629(7) 0.4660(3) 1.4108(4) 0.0680(18) Uani 0.289(4) 1 d PG A 2
H30B H 0.3592 0.4743 1.4603 0.082 Uiso 0.289(4) 1 calc PR A 2
C31B C 0.3978(11) 0.4250(3) 1.3989(6) 0.080(2) Uani 0.289(4) 1 d PG A 2
H31B H 0.4179 0.4052 1.4404 0.095 Uiso 0.289(4) 1 calc PR A 2
C32B C 0.4032(14) 0.4130(3) 1.3265(7) 0.0463(9) Uani 0.289(4) 1 d PG A 2
H32B H 0.4270 0.3849 1.3184 0.056 Uiso 0.289(4) 1 calc PR A 2
C33 C 0.00372(15) 0.41805(6) 0.92510(12) 0.0227(4) Uani 1 1 d . . .
C34 C -0.04720(18) 0.45686(8) 0.92578(17) 0.0446(7) Uani 1 1 d . A .
H34 H -0.0111 0.4830 0.9409 0.054 Uiso 1 1 calc R . .
C35 C -0.15026(18) 0.45794(8) 0.90469(18) 0.0502(7) Uani 1 1 d . . .
H35 H -0.1840 0.4846 0.9067 0.060 Uiso 1 1 calc R A .
C36 C -0.20362(16) 0.42006(8) 0.88078(14) 0.0337(5) Uani 1 1 d . A .
H36 H -0.2738 0.4209 0.8637 0.040 Uiso 1 1 calc R . .
C37 C -0.15399(15) 0.38139(8) 0.88212(12) 0.0280(5) Uani 1 1 d . . .
H37 H -0.1903 0.3552 0.8680 0.034 Uiso 1 1 calc R A .
C38 C -0.05134(15) 0.38031(7) 0.90392(12) 0.0254(4) Uani 1 1 d . A .
H38 H -0.0182 0.3533 0.9044 0.031 Uiso 1 1 calc R . .
C39 C 0.35581(15) 0.37467(8) 0.72950(12) 0.0285(5) Uani 1 1 d . A .
C40 C 0.3946(2) 0.40349(11) 0.68820(14) 0.0490(7) Uani 1 1 d . . .
H40 H 0.4277 0.4289 0.7122 0.059 Uiso 1 1 calc R A .
C41 C 0.3861(3) 0.39593(14) 0.61108(17) 0.0684(10) Uani 1 1 d . A .
H41 H 0.4129 0.4162 0.5827 0.082 Uiso 1 1 calc R . .
C42 C 0.3387(2) 0.35900(12) 0.57585(14) 0.0558(8) Uani 1 1 d . . .
H42 H 0.3318 0.3542 0.5230 0.067 Uiso 1 1 calc R A .
C43 C 0.3018(2) 0.32936(11) 0.61699(14) 0.0495(7) Uani 1 1 d . A .
H43 H 0.2707 0.3036 0.5931 0.059 Uiso 1 1 calc R . .
C44 C 0.30983(19) 0.33699(9) 0.69402(14) 0.0424(6) Uani 1 1 d . . .
H44 H 0.2839 0.3164 0.7225 0.051 Uiso 1 1 calc R A .
N5 N 0.39501(12) 0.48628(5) 0.97229(9) 0.0210(3) Uani 1 1 d . . .
C45 C 0.45842(15) 0.49387(7) 0.92012(11) 0.0232(4) Uani 1 1 d . . .
H45A H 0.4490 0.5242 0.9009 0.028 Uiso 1 1 calc R . .
H45B H 0.4372 0.4741 0.8756 0.028 Uiso 1 1 calc R . .
C46 C 0.43311(15) 0.51359(6) 1.04138(11) 0.0231(4) Uani 1 1 d . . .
H46A H 0.3945 0.5072 1.0783 0.028 Uiso 1 1 calc R . .
H46B H 0.4229 0.5447 1.0268 0.028 Uiso 1 1 calc R . .
C47 C 0.29406(15) 0.50214(7) 0.93275(13) 0.0286(5) Uani 1 1 d . . .
H47A H 0.2668 0.4847 0.8867 0.043 Uiso 1 1 calc R . .
H47B H 0.2975 0.5327 0.9184 0.043 Uiso 1 1 calc R . .
H47C H 0.2513 0.4995 0.9671 0.043 Uiso 1 1 calc R . .
C301 C 0.2499(2) 0.11921(12) 0.15359(16) 0.0424(12) Uani 0.34 1 d PDU B 1
C302 C 0.1962(3) 0.15453(9) 0.17775(16) 0.0492(11) Uani 0.34 1 d PDU B 1
C303 C 0.2695(2) 0.18461(10) 0.2225(2) 0.0520(11) Uani 0.34 1 d PDU B 1
C304 C 0.3680(3) 0.16782(9) 0.2274(2) 0.0570(13) Uani 0.34 1 d PDU B 1
C305 C 0.3555(2) 0.12746(11) 0.18390(17) 0.0528(14) Uani 0.34 1 d PDU B 1
C306 C 0.21438(19) 0.10138(10) 0.0823(2) 0.0465(12) Uani 0.34 1 d PDU B 1
C307 C 0.2816(2) 0.09167(11) 0.03618(15) 0.0442(12) Uani 0.34 1 d PDU B 1
C308 C 0.23400(19) 0.10071(10) -0.04393(18) 0.0485(9) Uani 0.34 1 d PDU B 1
C309 C 0.1366(2) 0.11807(9) -0.04699(19) 0.0497(14) Uani 0.34 1 d PDU B 1
C310 C 0.1247(3) 0.11848(9) 0.03000(15) 0.0440(12) Uani 0.34 1 d PDU B 1
C311 C 0.1108(2) 0.17017(9) 0.12893(19) 0.0495(10) Uani 0.34 1 d PDU B 1
C312 C 0.0741(2) 0.15175(12) 0.05270(14) 0.0458(13) Uani 0.34 1 d PDU B 1
C313 C 0.0319(3) 0.18661(8) -0.0005(2) 0.0469(13) Uani 0.34 1 d PDU B 1
C314 C 0.0440(3) 0.22696(11) 0.04306(16) 0.0527(15) Uani 0.34 1 d PDU B 1
C315 C 0.0927(2) 0.21688(10) 0.12260(19) 0.0507(14) Uani 0.34 1 d PDU B 1
C316 C 0.25203(19) 0.22855(10) 0.2169(2) 0.0600(12) Uani 0.34 1 d PDU B 1
C317 C 0.1610(3) 0.24514(9) 0.16567(16) 0.0583(12) Uani 0.34 1 d PDU B 1
C318 C 0.1850(2) 0.28518(11) 0.13180(17) 0.0597(13) Uani 0.34 1 d PDU B 1
C319 C 0.2905(2) 0.29333(12) 0.16248(16) 0.0561(11) Uani 0.34 1 d PDU B 1
C320 C 0.3320(3) 0.25846(9) 0.2157(2) 0.0544(14) Uani 0.34 1 d PDU B 1
C321 C 0.4429(2) 0.19595(10) 0.2251(2) 0.0533(13) Uani 0.34 1 d PDU B 1
C322 C 0.4246(2) 0.24263(10) 0.2200(2) 0.0553(13) Uani 0.34 1 d PDU B 1
C323 C 0.4812(2) 0.26047(12) 0.17088(16) 0.0497(14) Uani 0.34 1 d PDU B 1
C324 C 0.5350(3) 0.22530(8) 0.14625(16) 0.0457(13) Uani 0.34 1 d PDU B 1
C325 C 0.5107(2) 0.18519(10) 0.17988(16) 0.0476(10) Uani 0.34 1 d PDU B 1
C326 C 0.41914(19) 0.11737(10) 0.1412(2) 0.0504(16) Uani 0.34 1 d PDU B 1
C327 C 0.4990(3) 0.14719(9) 0.1389(2) 0.0497(11) Uani 0.34 1 d PDU B 1
C328 C 0.5116(3) 0.14683(9) 0.06213(15) 0.0492(14) Uani 0.34 1 d PDU B 1
C329 C 0.4382(2) 0.11697(10) 0.01678(19) 0.0521(11) Uani 0.34 1 d PDU B 1
C330 C 0.3812(2) 0.09863(12) 0.06528(15) 0.0516(14) Uani 0.34 1 d PDU B 1
C331 C 0.3278(2) 0.29271(12) -0.07927(16) 0.0424(12) Uani 0.34 1 d PDU B 1
C332 C 0.3807(3) 0.25704(9) -0.10323(16) 0.0492(11) Uani 0.34 1 d PDU B 1
C333 C 0.30863(19) 0.22709(10) -0.14970(19) 0.0520(11) Uani 0.34 1 d PDU B 1
C334 C 0.2105(3) 0.24385(9) -0.1533(2) 0.0570(13) Uani 0.34 1 d PDU B 1
C335 C 0.2225(2) 0.28426(11) -0.11003(17) 0.0528(14) Uani 0.34 1 d PDU B 1
C336 C 0.36286(19) 0.31038(10) -0.0078(2) 0.0465(12) Uani 0.34 1 d PDU B 1
C337 C 0.2946(2) 0.32099(11) 0.03715(16) 0.0442(12) Uani 0.34 1 d PDU B 1
C338 C 0.34389(19) 0.31028(10) 0.11640(19) 0.0485(9) Uani 0.34 1 d PDU B 1
C339 C 0.4428(2) 0.29384(9) 0.12169(19) 0.0497(14) Uani 0.34 1 d PDU B 1
C340 C 0.4530(3) 0.29343(9) 0.04425(15) 0.0440(12) Uani 0.34 1 d PDU B 1
C341 C 0.4660(2) 0.24128(10) -0.0544(2) 0.0495(10) Uani 0.34 1 d PDU B 1
C342 C 0.5039(2) 0.26040(12) 0.02115(15) 0.0458(13) Uani 0.34 1 d PDU B 1
C343 C 0.5452(3) 0.22510(8) 0.0735(2) 0.0469(13) Uani 0.34 1 d PDU B 1
C344 C 0.5334(3) 0.18464(11) 0.03020(16) 0.0527(15) Uani 0.34 1 d PDU B 1
C345 C 0.4847(2) 0.19460(10) -0.04938(19) 0.0507(14) Uani 0.34 1 d PDU B 1
C346 C 0.32596(19) 0.18312(10) -0.1446(2) 0.0600(12) Uani 0.34 1 d PDU B 1
C347 C 0.4161(3) 0.16636(9) -0.09224(16) 0.0583(12) Uani 0.34 1 d PDU B 1
C348 C 0.3931(2) 0.12613(11) -0.05827(17) 0.0597(13) Uani 0.34 1 d PDU B 1
C349 C 0.2876(2) 0.11797(12) -0.08955(16) 0.0561(11) Uani 0.34 1 d PDU B 1
C350 C 0.2465(3) 0.15326(9) -0.1420(2) 0.0544(14) Uani 0.34 1 d PDU B 1
C351 C 0.1355(2) 0.21572(10) -0.1513(2) 0.0533(13) Uani 0.34 1 d PDU B 1
C352 C 0.1539(2) 0.16902(10) -0.1460(2) 0.0553(13) Uani 0.34 1 d PDU B 1
C353 C 0.0975(2) 0.15106(12) -0.09684(16) 0.0497(14) Uani 0.34 1 d PDU B 1
C354 C 0.0436(3) 0.18634(8) -0.07282(16) 0.0457(13) Uani 0.34 1 d PDU B 1
C355 C 0.0672(2) 0.22655(10) -0.10648(16) 0.0476(10) Uani 0.34 1 d PDU B 1
C356 C 0.1582(2) 0.29446(10) -0.0678(2) 0.0504(16) Uani 0.34 1 d PDU B 1
C357 C 0.0787(3) 0.26452(9) -0.0655(2) 0.0497(11) Uani 0.34 1 d PDU B 1
C358 C 0.0659(3) 0.26482(9) 0.01132(16) 0.0492(14) Uani 0.34 1 d PDU B 1
C359 C 0.1389(2) 0.29475(10) 0.05701(19) 0.0521(11) Uani 0.34 1 d PDU B 1
C360 C 0.1955(2) 0.31303(12) 0.00817(16) 0.0516(14) Uani 0.34 1 d PDU B 1
C401 C 0.4489(3) 0.28971(12) 0.13600(19) 0.0526(14) Uani 0.33 1 d PDU C 2
C402 C 0.4981(3) 0.25065(10) 0.1732(2) 0.0567(12) Uani 0.33 1 d PDU C 2
C403 C 0.4379(3) 0.23339(11) 0.2203(2) 0.0560(12) Uani 0.33 1 d PDU C 2
C404 C 0.3530(3) 0.26185(11) 0.2135(2) 0.0603(16) Uani 0.33 1 d PDU C 2
C405 C 0.3596(2) 0.29652(13) 0.16060(19) 0.0482(9) Uani 0.33 1 d PDU C 2
C406 C 0.4489(3) 0.29873(12) 0.0622(2) 0.0461(12) Uani 0.33 1 d PDU C 2
C407 C 0.3591(2) 0.31422(14) 0.00794(17) 0.0439(12) Uani 0.33 1 d PDU C 2
C408 C 0.3510(3) 0.29596(12) -0.0673(2) 0.0495(13) Uani 0.33 1 d PDU C 2
C409 C 0.4357(3) 0.26733(11) -0.0587(2) 0.0501(10) Uani 0.33 1 d PDU C 2
C410 C 0.4955(3) 0.26900(11) 0.02034(18) 0.0500(14) Uani 0.33 1 d PDU C 2
C411 C 0.5434(3) 0.22301(11) 0.1342(2) 0.0601(16) Uani 0.33 1 d PDU C 2
C412 C 0.5420(3) 0.23229(12) 0.05540(19) 0.0521(12) Uani 0.33 1 d PDU C 2
C413 C 0.5315(3) 0.19148(10) 0.0132(2) 0.0525(13) Uani 0.33 1 d PDU C 2
C414 C 0.5254(3) 0.15675(13) 0.06621(18) 0.0536(13) Uani 0.33 1 d PDU C 2
C415 C 0.5326(3) 0.17608(11) 0.1406(2) 0.0606(12) Uani 0.33 1 d PDU C 2
C416 C 0.4282(3) 0.18924(11) 0.2264(3) 0.0631(17) Uani 0.33 1 d PDU C 2
C417 C 0.4769(3) 0.15985(10) 0.1856(2) 0.0547(9) Uani 0.33 1 d PDU C 2
C418 C 0.4109(2) 0.12318(13) 0.1592(2) 0.0530(13) Uani 0.33 1 d PDU C 2
C419 C 0.3217(2) 0.12998(12) 0.18391(19) 0.0508(11) Uani 0.33 1 d PDU C 2
C420 C 0.3325(3) 0.17077(10) 0.2260(2) 0.0566(12) Uani 0.33 1 d PDU C 2
C421 C 0.2626(3) 0.24437(11) 0.2120(2) 0.0530(11) Uani 0.33 1 d PDU C 2
C422 C 0.2526(3) 0.19753(11) 0.2192(3) 0.0575(13) Uani 0.33 1 d PDU C 2
C423 C 0.1565(3) 0.18528(11) 0.16955(19) 0.0519(9) Uani 0.33 1 d PDU C 2
C424 C 0.1071(3) 0.22419(10) 0.1318(2) 0.0545(14) Uani 0.33 1 d PDU C 2
C425 C 0.1734(3) 0.26085(13) 0.1582(2) 0.0532(14) Uani 0.33 1 d PDU C 2
C426 C 0.2757(2) 0.31206(12) 0.1098(2) 0.0485(10) Uani 0.33 1 d PDU C 2
C427 C 0.1797(2) 0.29354(11) 0.1085(2) 0.0506(12) Uani 0.33 1 d PDU C 2
C428 C 0.1195(3) 0.29177(12) 0.02953(18) 0.0531(12) Uani 0.33 1 d PDU C 2
C429 C 0.1794(2) 0.30882(12) -0.0179(2) 0.0439(10) Uani 0.33 1 d PDU C 2
C430 C 0.2756(3) 0.32156(14) 0.03136(17) 0.0444(13) Uani 0.33 1 d PDU C 2
C431 C 0.1339(3) 0.12378(12) -0.06427(19) 0.0526(14) Uani 0.33 1 d PDU C 2
C432 C 0.0858(3) 0.16311(11) -0.1014(2) 0.0567(12) Uani 0.33 1 d PDU C 2
C433 C 0.1440(3) 0.18046(11) -0.1499(2) 0.0560(12) Uani 0.33 1 d PDU C 2
C434 C 0.2295(3) 0.15223(11) -0.1416(2) 0.0603(16) Uani 0.33 1 d PDU C 2
C435 C 0.2230(2) 0.11737(13) -0.08908(19) 0.0482(9) Uani 0.33 1 d PDU C 2
C436 C 0.1348(3) 0.11474(12) 0.0097(2) 0.0461(12) Uani 0.33 1 d PDU C 2
C437 C 0.2245(2) 0.09831(14) 0.06322(17) 0.0439(12) Uani 0.33 1 d PDU C 2
C438 C 0.2312(2) 0.11834(12) 0.1371(2) 0.0495(13) Uani 0.33 1 d PDU C 2
C439 C 0.1460(3) 0.14653(10) 0.1306(2) 0.0501(10) Uani 0.33 1 d PDU C 2
C440 C 0.0878(3) 0.14449(11) 0.05133(18) 0.0500(14) Uani 0.33 1 d PDU C 2
C441 C 0.0410(3) 0.19096(11) -0.0623(2) 0.0601(16) Uani 0.33 1 d PDU C 2
C442 C 0.0408(3) 0.18109(12) 0.01595(19) 0.0521(12) Uani 0.33 1 d PDU C 2
C443 C 0.0516(3) 0.22216(10) 0.0572(2) 0.0525(13) Uani 0.33 1 d PDU C 2
C444 C 0.0579(3) 0.25709(13) 0.00451(18) 0.0536(13) Uani 0.33 1 d PDU C 2
C445 C 0.0509(3) 0.23781(11) -0.0699(2) 0.0606(12) Uani 0.33 1 d PDU C 2
C446 C 0.1534(3) 0.22459(11) -0.1569(2) 0.0631(17) Uani 0.33 1 d PDU C 2
C447 C 0.1063(3) 0.25416(10) -0.1149(2) 0.0547(9) Uani 0.33 1 d PDU C 2
C448 C 0.1719(3) 0.29101(14) -0.0881(2) 0.0530(13) Uani 0.33 1 d PDU C 2
C449 C 0.2605(3) 0.28421(13) -0.1137(2) 0.0508(11) Uani 0.33 1 d PDU C 2
C450 C 0.2493(3) 0.24317(10) -0.1551(2) 0.0566(12) Uani 0.33 1 d PDU C 2
C451 C 0.3196(3) 0.16964(11) -0.1408(2) 0.0530(11) Uani 0.33 1 d PDU C 2
C452 C 0.3296(3) 0.21651(11) -0.1481(3) 0.0575(13) Uani 0.33 1 d PDU C 2
C453 C 0.4256(3) 0.22884(11) -0.0983(2) 0.0519(9) Uani 0.33 1 d PDU C 2
C454 C 0.4749(3) 0.18980(10) -0.0610(2) 0.0545(14) Uani 0.33 1 d PDU C 2
C455 C 0.4090(3) 0.15299(12) -0.0872(2) 0.0532(14) Uani 0.33 1 d PDU C 2
C456 C 0.3073(3) 0.10171(13) -0.0387(2) 0.0485(10) Uani 0.33 1 d PDU C 2
C457 C 0.4030(2) 0.12036(12) -0.0374(2) 0.0506(12) Uani 0.33 1 d PDU C 2
C458 C 0.4636(3) 0.12206(12) 0.04150(18) 0.0531(12) Uani 0.33 1 d PDU C 2
C459 C 0.4045(2) 0.10480(12) 0.0894(2) 0.0439(10) Uani 0.33 1 d PDU C 2
C460 C 0.3084(2) 0.09214(14) 0.03986(17) 0.0444(13) Uani 0.33 1 d PDU C 2
C501 C 0.2884(2) 0.13773(11) -0.1176(2) 0.0587(10) Uani 0.33 1 d PDU D 3
C502 C 0.2692(3) 0.10625(13) -0.0634(2) 0.0616(13) Uani 0.33 1 d PDU D 3
C503 C 0.3606(2) 0.10128(14) -0.0025(2) 0.0531(10) Uani 0.33 1 d PDU D 3
C504 C 0.4364(3) 0.12888(12) -0.01916(19) 0.0547(11) Uani 0.33 1 d PDU D 3
C505 C 0.3911(3) 0.15173(11) -0.0902(2) 0.0577(15) Uani 0.33 1 d PDU D 3
C506 C 0.2166(2) 0.16702(12) -0.1521(2) 0.0643(11) Uani 0.33 1 d PDU D 3
C507 C 0.2423(3) 0.21226(10) -0.1601(2) 0.0616(10) Uani 0.33 1 d PDU D 3
C508 C 0.1640(2) 0.24072(12) -0.1500(2) 0.0597(12) Uani 0.33 1 d PDU D 3
C509 C 0.0901(3) 0.21249(11) -0.1323(2) 0.0615(11) Uani 0.33 1 d PDU D 3
C510 C 0.1221(3) 0.16750(12) -0.1336(2) 0.0634(12) Uani 0.33 1 d PDU D 3
C511 C 0.1799(2) 0.10633(14) -0.0468(2) 0.0636(12) Uani 0.33 1 d PDU D 3
C512 C 0.1041(3) 0.13787(11) -0.0827(2) 0.0640(13) Uani 0.33 1 d PDU D 3
C513 C 0.0526(3) 0.15149(11) -0.02718(18) 0.0630(11) Uani 0.33 1 d PDU D 3
C514 C 0.0974(3) 0.12851(11) 0.0437(2) 0.0533(11) Uani 0.33 1 d PDU D 3
C515 C 0.1757(2) 0.10065(14) 0.0318(2) 0.0555(11) Uani 0.33 1 d PDU D 3
C516 C 0.3565(2) 0.09587(14) 0.0714(2) 0.0512(12) Uani 0.33 1 d PDU D 3
C517 C 0.2617(3) 0.09544(13) 0.08900(19) 0.0505(10) Uani 0.33 1 d PDU D 3
C518 C 0.2742(2) 0.11769(12) 0.1617(2) 0.0551(13) Uani 0.33 1 d PDU D 3
C519 C 0.3770(2) 0.13157(11) 0.1890(2) 0.0556(12) Uani 0.33 1 d PDU D 3
C520 C 0.4283(3) 0.11786(12) 0.13329(19) 0.0537(13) Uani 0.33 1 d PDU D 3
C521 C 0.5030(3) 0.15010(12) 0.0391(2) 0.0538(11) Uani 0.33 1 d PDU D 3
C522 C 0.4993(3) 0.14398(13) 0.11752(19) 0.0529(11) Uani 0.33 1 d PDU D 3
C523 C 0.5234(3) 0.18565(11) 0.1562(2) 0.0581(12) Uani 0.33 1 d PDU D 3
C524 C 0.5421(3) 0.21741(12) 0.10226(19) 0.0605(12) Uani 0.33 1 d PDU D 3
C525 C 0.5293(3) 0.19515(11) 0.0294(2) 0.0601(13) Uani 0.33 1 d PDU D 3
C526 C 0.4157(2) 0.19417(12) -0.0993(2) 0.0597(11) Uani 0.33 1 d PDU D 3
C527 C 0.4867(3) 0.21658(10) -0.03748(19) 0.0586(11) Uani 0.33 1 d PDU D 3
C528 C 0.4552(3) 0.26165(12) -0.03575(19) 0.0549(11) Uani 0.33 1 d PDU D 3
C529 C 0.3638(2) 0.26673(13) -0.0964(2) 0.0564(13) Uani 0.33 1 d PDU D 3
C530 C 0.3392(3) 0.22528(10) -0.1359(2) 0.0572(11) Uani 0.33 1 d PDU D 3
C531 C 0.2764(3) 0.27276(11) 0.1947(2) 0.0587(10) Uani 0.33 1 d PDU D 3
C532 C 0.2949(3) 0.30401(13) 0.1400(2) 0.0616(13) Uani 0.33 1 d PDU D 3
C533 C 0.2038(2) 0.31002(13) 0.0792(2) 0.0531(10) Uani 0.33 1 d PDU D 3
C534 C 0.1290(3) 0.28176(12) 0.09573(19) 0.0547(11) Uani 0.33 1 d PDU D 3
C535 C 0.1738(3) 0.25900(11) 0.1669(2) 0.0577(15) Uani 0.33 1 d PDU D 3
C536 C 0.3478(2) 0.24325(12) 0.2292(2) 0.0643(11) Uani 0.33 1 d PDU D 3
C537 C 0.3210(3) 0.19818(11) 0.2384(2) 0.0616(10) Uani 0.33 1 d PDU D 3
C538 C 0.3996(2) 0.17080(13) 0.2254(2) 0.0597(12) Uani 0.33 1 d PDU D 3
C539 C 0.4760(3) 0.19830(11) 0.2094(2) 0.0615(11) Uani 0.33 1 d PDU D 3
C540 C 0.4423(3) 0.24297(13) 0.2107(2) 0.0634(12) Uani 0.33 1 d PDU D 3
C541 C 0.3842(3) 0.30395(14) 0.1231(2) 0.0636(12) Uani 0.33 1 d PDU D 3
C542 C 0.4605(3) 0.27292(11) 0.1603(2) 0.0640(13) Uani 0.33 1 d PDU D 3
C543 C 0.5108(3) 0.25950(11) 0.10386(18) 0.0630(11) Uani 0.33 1 d PDU D 3
C544 C 0.4663(3) 0.28239(12) 0.0327(2) 0.0533(11) Uani 0.33 1 d PDU D 3
C545 C 0.3877(2) 0.31015(13) 0.0445(2) 0.0555(11) Uani 0.33 1 d PDU D 3
C546 C 0.2072(2) 0.31570(14) 0.0052(2) 0.0512(12) Uani 0.33 1 d PDU D 3
C547 C 0.3021(3) 0.31531(13) -0.01285(19) 0.0505(10) Uani 0.33 1 d PDU D 3
C548 C 0.2903(3) 0.29308(12) -0.0855(2) 0.0551(13) Uani 0.33 1 d PDU D 3
C549 C 0.1872(3) 0.27972(11) -0.1129(2) 0.0556(12) Uani 0.33 1 d PDU D 3
C550 C 0.1367(3) 0.29316(12) -0.05661(19) 0.0537(13) Uani 0.33 1 d PDU D 3
C551 C 0.0619(3) 0.26088(12) 0.03753(19) 0.0538(11) Uani 0.33 1 d PDU D 3
C552 C 0.0655(3) 0.26696(13) -0.04107(19) 0.0529(11) Uani 0.33 1 d PDU D 3
C553 C 0.0419(3) 0.22528(10) -0.0797(2) 0.0581(12) Uani 0.33 1 d PDU D 3
C554 C 0.0225(3) 0.19382(12) -0.02567(19) 0.0605(12) Uani 0.33 1 d PDU D 3
C555 C 0.0352(3) 0.21584(11) 0.0473(2) 0.0601(13) Uani 0.33 1 d PDU D 3
C556 C 0.1485(3) 0.21662(12) 0.1761(2) 0.0597(11) Uani 0.33 1 d PDU D 3
C557 C 0.0778(3) 0.19430(10) 0.11405(19) 0.0586(11) Uani 0.33 1 d PDU D 3
C558 C 0.1088(3) 0.14912(12) 0.11237(19) 0.0549(11) Uani 0.33 1 d PDU D 3
C559 C 0.2002(2) 0.14364(13) 0.1731(2) 0.0564(13) Uani 0.33 1 d PDU D 3
C560 C 0.2243(3) 0.18521(10) 0.2122(2) 0.0572(11) Uani 0.33 1 d PDU D 3
Cl1A Cl 0.69519(5) 0.75786(2) 1.55467(5) 0.0594(2) Uani 1 1 d D . .
C1A C 0.77083(11) 0.72316(5) 1.61784(9) 0.0416(6) Uani 1 1 d GD . .
C2A C 0.73589(10) 0.68311(6) 1.63488(10) 0.0526(7) Uani 1 1 d GD . .
H2A H 0.6692 0.6750 1.6118 0.063 Uiso 1 1 calc R . .
C3A C 0.79857(15) 0.65497(5) 1.68568(12) 0.0706(10) Uani 1 1 d GD . .
H3A H 0.7747 0.6276 1.6973 0.085 Uiso 1 1 calc R . .
C4A C 0.89620(13) 0.66689(6) 1.71945(10) 0.0685(10) Uani 1 1 d GD . .
H4A H 0.9390 0.6477 1.7542 0.082 Uiso 1 1 calc R . .
C5A C 0.93114(9) 0.70694(7) 1.70241(10) 0.0609(9) Uani 1 1 d GD . .
H5A H 0.9979 0.7151 1.7255 0.073 Uiso 1 1 calc R . .
C6A C 0.86846(11) 0.73508(5) 1.65161(10) 0.0491(7) Uani 1 1 d GD . .
H6A H 0.8923 0.7624 1.6400 0.059 Uiso 1 1 calc R . .
Cl1B Cl 0.59165(19) 0.49514(9) 1.39403(15) 0.0390(6) Uani 0.22 1 d PD E 1
C1B C 0.7126(3) 0.5080(2) 1.4025(3) 0.040(3) Uiso 0.22 1 d PGD E 1
C2B C 0.7555(4) 0.4987(3) 1.3439(3) 0.037(2) Uiso 0.22 1 d PGD E 1
H2B H 0.7170 0.4858 1.2979 0.044 Uiso 0.22 1 calc PR E 1
C3B C 0.8547(4) 0.5081(4) 1.3526(5) 0.36(5) Uiso 0.22 1 d PGD E 1
H3B H 0.8841 0.5017 1.3125 0.429 Uiso 0.22 1 calc PR E 1
C4B C 0.9111(3) 0.5270(4) 1.4199(5) 0.054(3) Uiso 0.22 1 d PGD E 1
H4B H 0.9789 0.5334 1.4258 0.065 Uiso 0.22 1 calc PR E 1
C5B C 0.8682(3) 0.5363(3) 1.4785(4) 0.070(4) Uiso 0.22 1 d PGD E 1
H5B H 0.9067 0.5492 1.5245 0.084 Uiso 0.22 1 calc PR E 1
C6B C 0.7689(3) 0.5269(3) 1.4698(3) 0.046(3) Uiso 0.22 1 d PGD E 1
H6B H 0.7396 0.5333 1.5099 0.056 Uiso 0.22 1 calc PR E 1
Cl1C Cl 0.8555(2) 0.57584(13) 1.56083(15) 0.1196(13) Uani 0.39 1 d PDU F 2
C1C C 0.9190(3) 0.55424(15) 1.6468(2) 0.060(2) Uani 0.39 1 d PGDU F 2
C2C C 1.0006(3) 0.57557(15) 1.6935(2) 0.074(3) Uani 0.39 1 d PGDU F 2
H2C H 1.0228 0.6021 1.6771 0.089 Uiso 0.39 1 calc PR F 2
C3C C 1.0496(3) 0.55802(17) 1.7641(2) 0.089(4) Uani 0.39 1 d PGDU F 2
H3C H 1.1054 0.5726 1.7959 0.107 Uiso 0.39 1 calc PR F 2
C4C C 1.0171(4) 0.51915(17) 1.78802(18) 0.058(2) Uani 0.39 1 d PGDU F 2
H4C H 1.0506 0.5072 1.8363 0.070 Uiso 0.39 1 calc PR F 2
C5C C 0.9355(4) 0.49782(14) 1.7414(2) 0.0541(19) Uani 0.39 1 d PGDU F 2
H5C H 0.9133 0.4713 1.7578 0.065 Uiso 0.39 1 calc PR F 2
C6C C 0.8864(4) 0.51536(15) 1.6708(2) 0.097(6) Uani 0.39 1 d PGDU F 2
H6C H 0.8307 0.5008 1.6389 0.117 Uiso 0.39 1 calc PR F 2
Cl1D Cl 1.1361(3) 0.4999(2) 1.3178(4) 0.0842(18) Uani 0.20 1 d PD G 3
C1D C 1.0139(4) 0.4880(3) 1.3054(4) 0.0467(14) Uiso 0.20 1 d PGD G 3
C2D C 0.9632(4) 0.4612(3) 1.2459(4) 0.0467(14) Uiso 0.20 1 d PGD G 3
H2D H 0.9963 0.4497 1.2111 0.056 Uiso 0.20 1 calc PR G 3
C3D C 0.8641(4) 0.4515(3) 1.2372(5) 0.0467(14) Uiso 0.20 1 d PGD G 3
H3D H 0.8294 0.4333 1.1965 0.056 Uiso 0.20 1 calc PR G 3
C4D C 0.8157(4) 0.4685(3) 1.2881(5) 0.0467(14) Uiso 0.20 1 d PGD G 3
H4D H 0.7479 0.4618 1.2822 0.056 Uiso 0.20 1 calc PR G 3
C5D C 0.8664(4) 0.4952(3) 1.3476(5) 0.0467(14) Uiso 0.20 1 d PGD G 3
H5D H 0.8333 0.5068 1.3824 0.056 Uiso 0.20 1 calc PR G 3
C6D C 0.9655(4) 0.5049(3) 1.3563(4) 0.0467(14) Uiso 0.20 1 d PGD G 3
H6D H 1.0001 0.5232 1.3970 0.056 Uiso 0.20 1 calc PR G 3
Cl1E Cl 0.8588(12) 0.5152(6) 1.3911(11) 0.249(7) Uiso 0.19 1 d PD H 4
C1E C 0.9184(11) 0.4846(8) 1.3388(11) 0.167(7) Uiso 0.19 1 d PGD H 4
C2E C 1.0202(11) 0.4783(8) 1.3637(13) 0.167(7) Uiso 0.19 1 d PGD H 4
H2E H 1.0575 0.4915 1.4098 0.201 Uiso 0.19 1 calc PR H 4
C3E C 1.0674(15) 0.4528(8) 1.3211(15) 0.167(7) Uiso 0.19 1 d PGD H 4
H3E H 1.1369 0.4485 1.3381 0.201 Uiso 0.19 1 calc PR H 4
C4E C 1.013(2) 0.4335(8) 1.2536(14) 0.167(7) Uiso 0.19 1 d PGD H 4
H4E H 1.0450 0.4161 1.2245 0.201 Uiso 0.19 1 calc PR H 4
C5E C 0.911(2) 0.4398(8) 1.2287(12) 0.167(7) Uiso 0.19 1 d PGD H 4
H5E H 0.8736 0.4266 1.1826 0.201 Uiso 0.19 1 calc PR H 4
C6E C 0.8638(15) 0.4653(8) 1.2713(11) 0.167(7) Uiso 0.19 1 d PGD H 4
H6E H 0.7942 0.4696 1.2543 0.201 Uiso 0.19 1 calc PR H 4
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'
Zn Zn 0.2839 1.4301 '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'
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_3
N1 Zn N3 157.02(7) .
N1 Zn N4 88.31(6) .
N3 Zn N4 88.32(6) .
N1 Zn N2 87.81(6) .
N3 Zn N2 87.57(6) .
N4 Zn N2 159.82(6) .
N1 Zn N5 105.23(6) .
N3 Zn N5 97.71(6) .
N4 Zn N5 101.83(6) .
N2 Zn N5 98.30(6) .
C1 N1 C4 106.59(16) .
C1 N1 Zn 126.46(13) .
C4 N1 Zn 125.05(13) .
C9 N2 C6 106.52(16) .
C9 N2 Zn 127.90(13) .
C6 N2 Zn 125.57(13) .
C11 N3 C14 106.77(16) .
C11 N3 Zn 127.08(13) .
C14 N3 Zn 124.38(13) .
C19 N4 C16 106.41(16) .
C19 N4 Zn 127.77(13) .
C16 N4 Zn 125.81(12) .
N1 C1 C20 126.15(17) .
N1 C1 C2 109.67(17) .
C20 C1 C2 124.15(18) .
C3 C2 C1 107.08(18) .
C2 C3 C4 106.83(18) .
N1 C4 C5 125.35(18) .
N1 C4 C3 109.76(17) .
C5 C4 C3 124.83(18) .
C6 C5 C4 124.74(18) .
C6 C5 C27A 118.9(2) .
C4 C5 C27A 116.4(2) .
C6 C5 C27B 113.3(6) .
C4 C5 C27B 121.1(5) .
C27A C5 C27B 12.8(6) .
N2 C6 C5 125.45(18) .
N2 C6 C7 109.55(18) .
C5 C6 C7 124.92(18) .
C8 C7 C6 106.99(18) .
C7 C8 C9 107.04(19) .
N2 C9 C10 125.26(18) .
N2 C9 C8 109.88(17) .
C10 C9 C8 124.86(18) .
C9 C10 C11 124.53(18) .
C9 C10 C33 118.48(17) .
C11 C10 C33 116.98(17) .
N3 C11 C10 125.96(18) .
N3 C11 C12 109.93(18) .
C10 C11 C12 124.11(18) .
C13 C12 C11 107.04(18) .
C12 C13 C14 106.84(18) .
N3 C14 C15 126.26(18) .
N3 C14 C13 109.36(17) .
C15 C14 C13 124.26(18) .
C14 C15 C16 124.93(18) .
C14 C15 C39 117.14(17) .
C16 C15 C39 117.79(17) .
N4 C16 C15 125.31(18) .
N4 C16 C17 109.48(17) .
C15 C16 C17 125.05(18) .
C18 C17 C16 107.27(18) .
C17 C18 C19 106.95(18) .
N4 C19 C20 125.01(18) .
N4 C19 C18 109.84(17) .
C20 C19 C18 125.15(18) .
C19 C20 C1 124.95(18) .
C19 C20 C21 117.67(17) .
C1 C20 C21 117.31(17) .
C26 C21 C22 118.65(19) .
C26 C21 C20 119.91(18) .
C22 C21 C20 121.40(18) .
C23 C22 C21 120.8(2) .
C22 C23 C24 119.7(2) .
C25 C24 C23 120.1(2) .
C24 C25 C26 119.6(2) .
C21 C26 C25 121.0(2) .
C28A C27A C32A 120.0 .
C28A C27A C5 119.2(2) .
C32A C27A C5 120.8(2) .
C27A C28A C29A 120.0 .
C30A C29A C28A 120.0 .
C29A C30A C31A 120.0 .
C32A C31A C30A 120.0 .
C31A C32A C27A 120.0 .
C28B C27B C32B 120.0 .
C28B C27B C5 116.7(6) .
C32B C27B C5 123.3(6) .
C27B C28B C29B 120.0 .
C30B C29B C28B 120.0 .
C29B C30B C31B 120.0 .
C30B C31B C32B 120.0 .
C31B C32B C27B 120.0 .
C38 C33 C34 118.0(2) .
C38 C33 C10 120.49(18) .
C34 C33 C10 121.54(19) .
C33 C34 C35 121.0(2) .
C36 C35 C34 119.9(2) .
C37 C36 C35 119.4(2) .
C36 C37 C38 120.6(2) .
C37 C38 C33 121.1(2) .
C40 C39 C44 119.1(2) .
C40 C39 C15 120.7(2) .
C44 C39 C15 120.2(2) .
C39 C40 C41 120.5(3) .
C42 C41 C40 120.1(3) .
C43 C42 C41 120.0(2) .
C42 C43 C44 119.9(3) .
C43 C44 C39 120.3(3) .
C46 N5 C45 108.14(15) .
C46 N5 C47 107.52(16) .
C45 N5 C47 107.35(16) .
C46 N5 Zn 114.72(12) .
C45 N5 Zn 114.20(12) .
C47 N5 Zn 104.42(11) .
N5 C45 C46 112.59(16) 3_667
N5 C46 C45 113.10(17) 3_667
C306 C301 C302 119.85(9) .
C306 C301 C305 119.92(9) .
C302 C301 C305 108.3(3) .
C311 C302 C303 120.06(9) .
C311 C302 C301 119.97(9) .
C303 C302 C301 107.2(3) .
C316 C303 C304 120.08(9) .
C316 C303 C302 119.87(9) .
C304 C303 C302 109.0(3) .
C321 C304 C305 119.97(9) .
C321 C304 C303 119.94(9) .
C305 C304 C303 107.3(3) .
C326 C305 C304 120.05(9) .
C326 C305 C301 119.99(9) .
C304 C305 C301 108.2(3) .
C301 C306 C307 120.06(9) .
C301 C306 C310 120.14(9) .
C307 C306 C310 106.3(3) .
C330 C307 C306 120.00(9) .
C330 C307 C308 119.95(9) .
C306 C307 C308 110.2(3) .
C349 C308 C309 120.06(9) .
C349 C308 C307 120.13(9) .
C309 C308 C307 106.2(3) .
C353 C309 C308 119.97(9) .
C353 C309 C310 119.98(9) .
C308 C309 C310 108.7(3) .
C312 C310 C306 119.99(9) .
C312 C310 C309 120.09(9) .
C306 C310 C309 108.6(3) .
C302 C311 C312 120.13(9) .
C302 C311 C315 120.02(9) .
C312 C311 C315 107.4(3) .
C310 C312 C311 119.89(9) .
C310 C312 C313 119.92(9) .
C311 C312 C313 108.8(3) .
C354 C313 C314 120.07(9) .
C354 C313 C312 120.02(9) .
C314 C313 C312 107.4(3) .
C358 C314 C315 120.03(9) .
C358 C314 C313 119.98(9) .
C315 C314 C313 108.2(3) .
C317 C315 C314 120.00(9) .
C317 C315 C311 119.87(9) .
C314 C315 C311 108.2(3) .
C303 C316 C317 120.07(9) .
C303 C316 C320 119.94(9) .
C317 C316 C320 108.5(3) .
C315 C317 C316 120.09(9) .
C315 C317 C318 119.99(9) .
C316 C317 C318 107.7(3) .
C359 C318 C317 120.03(9) .
C359 C318 C319 120.02(9) .
C317 C318 C319 108.1(3) .
C338 C319 C320 120.01(9) .
C338 C319 C318 120.00(9) .
C320 C319 C318 108.1(3) .
C322 C320 C319 120.07(9) .
C322 C320 C316 119.95(9) .
C319 C320 C316 107.7(3) .
C304 C321 C322 119.94(9) .
C304 C321 C325 120.00(9) .
C322 C321 C325 108.6(3) .
C320 C322 C321 120.11(9) .
C320 C322 C323 119.98(9) .
C321 C322 C323 107.0(3) .
C339 C323 C322 119.92(9) .
C339 C323 C324 119.90(9) .
C322 C323 C324 109.0(3) .
C343 C324 C325 120.01(9) .
C343 C324 C323 119.99(9) .
C325 C324 C323 107.3(3) .
C327 C325 C321 120.02(9) .
C327 C325 C324 119.96(9) .
C321 C325 C324 108.0(3) .
C305 C326 C330 120.05(9) .
C305 C326 C327 119.96(9) .
C330 C326 C327 107.9(3) .
C325 C327 C328 120.01(9) .
C325 C327 C326 120.00(9) .
C328 C327 C326 108.5(3) .
C344 C328 C327 120.02(9) .
C344 C328 C329 119.94(9) .
C327 C328 C329 107.2(3) .
C348 C329 C330 120.13(9) .
C348 C329 C328 119.99(9) .
C330 C329 C328 108.8(3) .
C307 C330 C326 119.92(9) .
C307 C330 C329 119.86(10) .
C326 C330 C329 107.6(3) .
C336 C331 C335 120.07(13) .
C336 C331 C332 120.06(9) .
C335 C331 C332 107.4(3) .
C341 C332 C333 120.00(9) .
C341 C332 C331 119.93(9) .
C333 C332 C331 108.6(3) .
C346 C333 C334 119.99(9) .
C346 C333 C332 120.03(9) .
C334 C333 C332 107.6(3) .
C351 C334 C335 120.03(10) .
C351 C334 C333 120.05(9) .
C335 C334 C333 108.0(3) .
C356 C335 C334 120.05(9) .
C356 C335 C331 119.94(12) .
C334 C335 C331 108.4(3) .
C331 C336 C340 120.01(9) .
C331 C336 C337 119.98(10) .
C340 C336 C337 107.6(3) .
C360 C337 C336 119.95(11) .
C360 C337 C338 119.98(9) .
C336 C337 C338 107.3(3) .
C319 C338 C339 119.91(9) .
C319 C338 C337 119.97(9) .
C339 C338 C337 109.4(3) .
C323 C339 C340 120.06(9) .
C323 C339 C338 120.07(10) .
C340 C339 C338 106.4(3) .
C342 C340 C339 120.01(9) .
C342 C340 C336 119.93(9) .
C339 C340 C336 109.3(3) .
C332 C341 C342 120.02(9) .
C332 C341 C345 119.95(9) .
C342 C341 C345 109.0(3) .
C340 C342 C343 119.92(9) .
C340 C342 C341 120.01(9) .
C343 C342 C341 107.2(3) .
C324 C343 C342 120.08(9) .
C324 C343 C344 120.00(9) .
C342 C343 C344 108.4(3) .
C328 C344 C345 120.06(9) .
C328 C344 C343 119.98(9) .
C345 C344 C343 108.2(3) .
C347 C345 C344 120.01(9) .
C347 C345 C341 120.07(9) .
C344 C345 C341 107.3(3) .
C333 C346 C350 119.98(9) .
C333 C346 C347 119.97(9) .
C350 C346 C347 107.1(3) .
C345 C347 C346 119.96(9) .
C345 C347 C348 119.89(9) .
C346 C347 C348 108.9(3) .
C329 C348 C349 119.99(9) .
C329 C348 C347 120.08(9) .
C349 C348 C347 107.5(3) .
C308 C349 C350 119.98(9) .
C308 C349 C348 119.87(9) .
C350 C349 C348 107.9(3) .
C352 C350 C346 120.01(9) .
C352 C350 C349 119.98(9) .
C346 C350 C349 108.6(3) .
C334 C351 C352 119.94(9) .
C334 C351 C355 119.93(9) .
C352 C351 C355 108.7(3) .
C350 C352 C353 120.02(9) .
C350 C352 C351 120.02(9) .
C353 C352 C351 107.3(3) .
C309 C353 C352 119.98(9) .
C309 C353 C354 119.94(9) .
C352 C353 C354 108.5(3) .
C313 C354 C353 120.05(9) .
C313 C354 C355 119.96(9) .
C353 C354 C355 107.9(3) .
C357 C355 C351 120.06(9) .
C357 C355 C354 119.99(9) .
C351 C355 C354 107.6(3) .
C335 C356 C360 120.02(12) .
C335 C356 C357 119.95(9) .
C360 C356 C357 107.5(3) .
C355 C357 C356 119.97(10) .
C355 C357 C358 120.03(9) .
C356 C357 C358 108.7(3) .
C314 C358 C357 119.95(9) .
C314 C358 C359 119.95(9) .
C357 C358 C359 107.5(3) .
C318 C359 C360 119.98(9) .
C318 C359 C358 120.00(9) .
C360 C359 C358 108.1(3) .
C337 C360 C356 120.03(9) .
C337 C360 C359 120.03(9) .
C356 C360 C359 108.3(3) .
C406 C401 C402 119.71(18) .
C406 C401 C405 120.06(18) .
C402 C401 C405 108.3(3) .
C411 C402 C401 119.87(18) .
C411 C402 C403 120.31(18) .
C401 C402 C403 107.1(3) .
C416 C403 C404 120.23(18) .
C416 C403 C402 119.63(18) .
C404 C403 C402 109.0(3) .
C421 C404 C405 119.93(18) .
C421 C404 C403 119.92(18) .
C405 C404 C403 107.3(3) .
C426 C405 C404 120.16(18) .
C426 C405 C401 119.83(18) .
C404 C405 C401 108.3(3) .
C401 C406 C407 120.04(18) .
C401 C406 C410 120.41(18) .
C407 C406 C410 106.3(3) .
C430 C407 C406 119.99(18) .
C430 C407 C408 120.05(17) .
C406 C407 C408 110.2(3) .
C449 C408 C409 120.16(18) .
C449 C408 C407 120.27(18) .
C409 C408 C407 106.2(3) .
C453 C409 C408 119.98(18) .
C453 C409 C410 119.92(18) .
C408 C409 C410 108.7(3) .
C412 C410 C406 119.89(18) .
C412 C410 C409 120.30(18) .
C406 C410 C409 108.6(3) .
C402 C411 C412 120.36(18) .
C402 C411 C415 119.94(18) .
C412 C411 C415 107.4(3) .
C410 C412 C413 119.74(18) .
C410 C412 C411 119.73(18) .
C413 C412 C411 108.8(3) .
C454 C413 C414 120.18(18) .
C454 C413 C412 120.05(18) .
C414 C413 C412 107.4(3) .
C458 C414 C413 119.92(18) .
C458 C414 C415 120.03(18) .
C413 C414 C415 108.3(3) .
C417 C415 C414 119.97(18) .
C417 C415 C411 119.71(18) .
C414 C415 C411 108.2(3) .
C403 C416 C417 120.15(18) .
C403 C416 C420 119.81(18) .
C417 C416 C420 108.5(3) .
C415 C417 C416 120.26(18) .
C415 C417 C418 120.00(18) .
C416 C417 C418 107.7(3) .
C459 C418 C417 120.04(18) .
C459 C418 C419 120.02(18) .
C417 C418 C419 108.1(3) .
C438 C419 C420 119.89(18) .
C438 C419 C418 120.04(18) .
C420 C419 C418 108.1(3) .
C422 C420 C419 120.25(18) .
C422 C420 C416 119.93(18) .
C419 C420 C416 107.6(3) .
C404 C421 C425 120.02(18) .
C404 C421 C422 119.77(17) .
C425 C421 C422 108.6(3) .
C420 C422 C423 119.99(18) .
C420 C422 C421 120.32(18) .
C423 C422 C421 107.2(3) .
C439 C423 C422 119.75(18) .
C439 C423 C424 119.84(18) .
C422 C423 C424 108.9(3) .
C443 C424 C425 120.14(18) .
C443 C424 C423 119.97(18) .
C425 C424 C423 107.4(3) .
C427 C425 C421 120.00(18) .
C427 C425 C424 119.95(18) .
C421 C425 C424 108.0(3) .
C405 C426 C430 120.11(18) .
C405 C426 C427 119.82(18) .
C430 C426 C427 107.9(3) .
C425 C427 C428 119.91(18) .
C425 C427 C426 120.08(18) .
C428 C427 C426 108.5(3) .
C444 C428 C427 120.11(18) .
C444 C428 C429 119.84(18) .
C427 C428 C429 107.2(3) .
C448 C429 C430 120.32(18) .
C448 C429 C428 119.94(18) .
C430 C429 C428 108.8(3) .
C407 C430 C429 119.58(18) .
C407 C430 C426 119.92(18) .
C429 C430 C426 107.6(3) .
C436 C431 C435 119.92(19) .
C436 C431 C432 120.12(18) .
C435 C431 C432 107.3(3) .
C441 C432 C433 119.92(18) .
C441 C432 C431 119.85(18) .
C433 C432 C431 108.6(3) .
C446 C433 C434 120.03(18) .
C446 C433 C432 120.16(18) .
C434 C433 C432 107.6(3) .
C451 C434 C435 120.15(18) .
C451 C434 C433 120.15(18) .
C435 C434 C433 108.0(3) .
C456 C435 C434 120.05(18) .
C456 C435 C431 119.93(19) .
C434 C435 C431 108.5(3) .
C431 C436 C440 119.98(18) .
C431 C436 C437 120.08(18) .
C440 C436 C437 107.6(3) .
C460 C437 C436 120.07(18) .
C460 C437 C438 119.92(18) .
C436 C437 C438 107.3(3) .
C419 C438 C439 119.88(18) .
C419 C438 C437 119.95(18) .
C439 C438 C437 109.3(3) .
C423 C439 C440 120.13(18) .
C423 C439 C438 120.22(18) .
C440 C439 C438 106.4(3) .
C442 C440 C439 119.95(18) .
C442 C440 C436 119.94(18) .
C439 C440 C436 109.4(3) .
C432 C441 C442 120.06(18) .
C432 C441 C445 119.91(18) .
C442 C441 C445 108.9(3) .
C440 C442 C443 119.94(18) .
C440 C442 C441 120.02(18) .
C443 C442 C441 107.2(3) .
C424 C443 C442 120.14(18) .
C424 C443 C444 119.87(18) .
C442 C443 C444 108.4(3) .
C428 C444 C445 120.17(18) .
C428 C444 C443 119.99(18) .
C445 C444 C443 108.1(3) .
C447 C445 C444 120.05(18) .
C447 C445 C441 120.22(18) .
C444 C445 C441 107.4(3) .
C433 C446 C450 119.87(18) .
C433 C446 C447 119.91(18) .
C450 C446 C447 107.1(3) .
C445 C447 C446 119.87(18) .
C445 C447 C448 119.69(18) .
C446 C447 C448 108.9(3) .
C429 C448 C449 120.04(18) .
C429 C448 C447 120.28(18) .
C449 C448 C447 107.4(3) .
C408 C449 C450 119.90(18) .
C408 C449 C448 119.67(18) .
C450 C449 C448 108.0(3) .
C452 C450 C449 119.98(18) .
C452 C450 C446 120.06(18) .
C449 C450 C446 108.6(3) .
C434 C451 C452 119.83(18) .
C434 C451 C455 119.77(18) .
C452 C451 C455 108.7(3) .
C450 C452 C453 120.07(18) .
C450 C452 C451 120.05(18) .
C453 C452 C451 107.3(3) .
C409 C453 C452 119.88(18) .
C409 C453 C454 119.82(18) .
C452 C453 C454 108.5(3) .
C413 C454 C453 120.17(18) .
C413 C454 C455 119.89(18) .
C453 C454 C455 107.9(3) .
C457 C455 C454 119.96(18) .
C457 C455 C451 120.15(18) .
C454 C455 C451 107.5(3) .
C435 C456 C460 120.25(19) .
C435 C456 C457 119.88(18) .
C460 C456 C457 107.4(3) .
C455 C457 C456 119.99(18) .
C455 C457 C458 120.09(18) .
C456 C457 C458 108.7(3) .
C414 C458 C457 119.95(18) .
C414 C458 C459 119.98(18) .
C457 C458 C459 107.4(3) .
C418 C459 C460 119.96(18) .
C418 C459 C458 119.98(18) .
C460 C459 C458 108.1(3) .
C437 C460 C456 119.75(18) .
C437 C460 C459 120.10(18) .
C456 C460 C459 108.3(3) .
C506 C501 C505 120.02(18) .
C506 C501 C502 119.79(18) .
C505 C501 C502 108.2(3) .
C511 C502 C501 119.85(18) .
C511 C502 C503 120.21(18) .
C501 C502 C503 107.3(3) .
C516 C503 C504 120.17(18) .
C516 C503 C502 119.67(17) .
C504 C503 C502 108.9(3) .
C521 C504 C505 119.85(18) .
C521 C504 C503 119.97(18) .
C505 C504 C503 107.3(3) .
C526 C505 C504 120.17(18) .
C526 C505 C501 119.87(18) .
C504 C505 C501 108.3(3) .
C501 C506 C507 120.10(18) .
C501 C506 C510 120.35(18) .
C507 C506 C510 106.3(3) .
C530 C507 C506 119.92(18) .
C530 C507 C508 120.15(17) .
C506 C507 C508 110.1(3) .
C549 C508 C509 120.06(18) .
C549 C508 C507 120.11(18) .
C509 C508 C507 106.2(3) .
C553 C509 C508 120.06(18) .
C553 C509 C510 119.83(18) .
C508 C509 C510 108.6(3) .
C512 C510 C506 119.84(18) .
C512 C510 C509 120.27(18) .
C506 C510 C509 108.6(3) .
C502 C511 C512 120.31(18) .
C502 C511 C515 120.02(18) .
C512 C511 C515 107.5(3) .
C510 C512 C513 119.79(18) .
C510 C512 C511 119.86(18) .
C513 C512 C511 108.7(3) .
C554 C513 C514 120.27(18) .
C554 C513 C512 120.07(18) .
C514 C513 C512 107.4(3) .
C558 C514 C513 119.93(18) .
C558 C514 C515 120.14(18) .
C513 C514 C515 108.3(3) .
C517 C515 C514 119.98(18) .
C517 C515 C511 119.76(18) .
C514 C515 C511 108.1(3) .
C503 C516 C517 120.17(18) .
C503 C516 C520 119.79(18) .
C517 C516 C520 108.5(3) .
C515 C517 C516 120.15(18) .
C515 C517 C518 119.87(18) .
C516 C517 C518 107.7(3) .
C559 C518 C517 120.13(18) .
C559 C518 C519 120.01(18) .
C517 C518 C519 108.1(3) .
C538 C519 C520 119.88(18) .
C538 C519 C518 119.95(18) .
C520 C519 C518 108.1(3) .
C522 C520 C519 120.16(18) .
C522 C520 C516 119.98(18) .
C519 C520 C516 107.6(3) .
C504 C521 C522 119.81(18) .
C504 C521 C525 120.07(18) .
C522 C521 C525 108.6(3) .
C520 C522 C521 120.26(18) .
C520 C522 C523 120.05(18) .
C521 C522 C523 107.1(3) .
C539 C523 C522 119.76(18) .
C539 C523 C524 119.78(18) .
C522 C523 C524 108.9(3) .
C543 C524 C523 119.98(18) .
C543 C524 C525 120.11(18) .
C523 C524 C525 107.3(3) .
C527 C525 C521 119.99(18) .
C527 C525 C524 119.88(18) .
C521 C525 C524 108.0(3) .
C505 C526 C530 120.06(18) .
C505 C526 C527 119.86(18) .
C530 C526 C527 107.9(3) .
C525 C527 C528 119.96(18) .
C525 C527 C526 120.04(18) .
C528 C527 C526 108.5(3) .
C544 C528 C529 119.82(18) .
C544 C528 C527 120.12(18) .
C529 C528 C527 107.2(3) .
C548 C529 C528 119.92(18) .
C548 C529 C530 120.13(18) .
C528 C529 C530 108.8(3) .
C507 C530 C529 119.63(18) .
C507 C530 C526 119.97(18) .
C529 C530 C526 107.6(3) .
C536 C531 C535 120.00(19) .
C536 C531 C532 120.24(18) .
C535 C531 C532 107.3(3) .
C541 C532 C533 119.87(18) .
C541 C532 C531 119.80(18) .
C533 C532 C531 108.6(3) .
C546 C533 C534 119.89(18) .
C546 C533 C532 120.22(18) .
C534 C533 C532 107.6(3) .
C551 C534 C535 120.14(18) .
C551 C534 C533 120.18(18) .
C535 C534 C533 108.0(3) .
C556 C535 C534 120.09(18) .
C556 C535 C531 119.88(19) .
C534 C535 C531 108.5(3) .
C531 C536 C540 119.91(18) .
C531 C536 C537 120.07(18) .
C540 C536 C537 107.6(3) .
C560 C537 C536 119.97(18) .
C560 C537 C538 119.92(18) .
C536 C537 C538 107.4(3) .
C519 C538 C539 119.95(18) .
C519 C538 C537 120.04(18) .
C539 C538 C537 109.3(3) .
C523 C539 C540 120.13(18) .
C523 C539 C538 120.18(18) .
C540 C539 C538 106.4(3) .
C542 C540 C539 120.06(18) .
C542 C540 C536 119.89(18) .
C539 C540 C536 109.3(3) .
C532 C541 C545 119.87(18) .
C532 C541 C542 119.97(18) .
C545 C541 C542 108.9(3) .
C540 C542 C543 119.76(18) .
C540 C542 C541 120.15(18) .
C543 C542 C541 107.2(3) .
C524 C543 C542 120.25(18) .
C524 C543 C544 120.00(18) .
C542 C543 C544 108.5(3) .
C528 C544 C545 120.24(18) .
C528 C544 C543 119.91(18) .
C545 C544 C543 108.1(3) .
C547 C545 C544 119.95(18) .
C547 C545 C541 120.32(18) .
C544 C545 C541 107.3(3) .
C533 C546 C550 119.99(18) .
C533 C546 C547 119.89(18) .
C550 C546 C547 107.1(3) .
C545 C547 C546 119.81(18) .
C545 C547 C548 119.74(18) .
C546 C547 C548 108.9(3) .
C529 C548 C549 120.21(18) .
C529 C548 C547 120.31(18) .
C549 C548 C547 107.4(3) .
C508 C549 C550 119.92(18) .
C508 C549 C548 119.70(18) .
C550 C549 C548 108.0(3) .
C552 C550 C549 120.04(18) .
C552 C550 C546 120.06(18) .
C549 C550 C546 108.6(3) .
C534 C551 C552 119.89(18) .
C534 C551 C555 119.73(18) .
C552 C551 C555 108.7(3) .
C550 C552 C553 120.01(18) .
C550 C552 C551 119.97(18) .
C553 C552 C551 107.3(3) .
C509 C553 C552 119.89(18) .
C509 C553 C554 119.96(18) .
C552 C553 C554 108.5(3) .
C513 C554 C553 120.08(18) .
C513 C554 C555 119.79(18) .
C553 C554 C555 107.9(3) .
C557 C555 C554 119.97(18) .
C557 C555 C551 120.16(18) .
C554 C555 C551 107.6(3) .
C535 C556 C560 120.19(19) .
C535 C556 C557 119.81(18) .
C560 C556 C557 107.4(3) .
C555 C557 C556 120.05(18) .
C555 C557 C558 120.16(18) .
C556 C557 C558 108.7(3) .
C514 C558 C557 119.86(18) .
C514 C558 C559 119.85(18) .
C557 C558 C559 107.5(3) .
C518 C559 C560 120.01(18) .
C518 C559 C558 120.01(18) .
C560 C559 C558 108.0(3) .
C537 C560 C556 119.90(18) .
C537 C560 C559 120.05(18) .
C556 C560 C559 108.4(3) .
C2A C1A C6A 120.0 .
C2A C1A Cl1A 120.61(10) .
C6A C1A Cl1A 119.39(10) .
C1A C2A C3A 120.0 .
C4A C3A C2A 120.0 .
C5A C4A C3A 120.0 .
C4A C5A C6A 120.0 .
C5A C6A C1A 120.0 .
C2B C1B C6B 120.0 .
C2B C1B Cl1B 120.68(15) .
C6B C1B Cl1B 119.29(15) .
C3B C2B C1B 120.0 .
C2B C3B C4B 120.0 .
C5B C4B C3B 120.0 .
C6B C5B C4B 120.0 .
C5B C6B C1B 120.0 .
C2C C1C C6C 120.0 .
C2C C1C Cl1C 120.88(15) .
C6C C1C Cl1C 119.10(15) .
C3C C2C C1C 120.0 .
C2C C3C C4C 120.0 .
C5C C4C C3C 120.0 .
C4C C5C C6C 120.0 .
C5C C6C C1C 120.0 .
C2D C1D C6D 120.0 .
C2D C1D Cl1D 120.82(16) .
C6D C1D Cl1D 119.18(16) .
C3D C2D C1D 120.0 .
C2D C3D C4D 120.0 .
C5D C4D C3D 120.0 .
C6D C5D C4D 120.0 .
C5D C6D C1D 120.0 .
C2E C1E C6E 120.0 .
C2E C1E Cl1E 120.73(16) .
C6E C1E Cl1E 119.26(16) .
C1E C2E C3E 120.0 .
C2E C3E C4E 120.0 .
C5E C4E C3E 120.0 .
C4E C5E C6E 120.0 .
C5E C6E C1E 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn N1 2.0660(16) .
Zn N3 2.0706(16) .
Zn N4 2.0820(16) .
Zn N2 2.0905(17) .
Zn N5 2.2497(16) .
N1 C1 1.371(2) .
N1 C4 1.372(2) .
N2 C9 1.371(2) .
N2 C6 1.377(2) .
N3 C11 1.364(2) .
N3 C14 1.372(2) .
N4 C19 1.371(2) .
N4 C16 1.381(2) .
C1 C20 1.409(3) .
C1 C2 1.443(3) .
C2 C3 1.358(3) .
C3 C4 1.443(3) .
C4 C5 1.407(3) .
C5 C6 1.400(3) .
C5 C27A 1.499(3) .
C5 C27B 1.524(7) .
C6 C7 1.448(3) .
C7 C8 1.356(3) .
C8 C9 1.444(3) .
C9 C10 1.403(3) .
C10 C11 1.413(3) .
C10 C33 1.497(3) .
C11 C12 1.446(3) .
C12 C13 1.351(3) .
C13 C14 1.454(3) .
C14 C15 1.401(3) .
C15 C16 1.404(3) .
C15 C39 1.500(3) .
C16 C17 1.440(3) .
C17 C18 1.355(3) .
C18 C19 1.443(3) .
C19 C20 1.407(3) .
C20 C21 1.500(3) .
C21 C26 1.385(3) .
C21 C22 1.391(3) .
C22 C23 1.385(3) .
C23 C24 1.391(3) .
C24 C25 1.379(3) .
C25 C26 1.391(3) .
C27A C28A 1.3900 .
C27A C32A 1.3900 .
C28A C29A 1.3900 .
C29A C30A 1.3900 .
C30A C31A 1.3900 .
C31A C32A 1.3900 .
C27B C28B 1.3900 .
C27B C32B 1.3900 .
C28B C29B 1.3900 .
C29B C30B 1.3900 .
C30B C31B 1.3900 .
C31B C32B 1.3900 .
C33 C38 1.388(3) .
C33 C34 1.392(3) .
C34 C35 1.393(3) .
C35 C36 1.388(4) .
C36 C37 1.374(3) .
C37 C38 1.387(3) .
C39 C40 1.367(3) .
C39 C44 1.395(3) .
C40 C41 1.394(4) .
C41 C42 1.381(5) .
C42 C43 1.367(4) .
C43 C44 1.394(3) .
N5 C46 1.484(2) .
N5 C45 1.486(3) .
N5 C47 1.486(2) .
C45 C46 1.511(3) 3_667
C46 C45 1.511(3) 3_667
C301 C306 1.3705(19) .
C301 C302 1.4563(15) .
C301 C305 1.4565(15) .
C302 C311 1.3692(19) .
C302 C303 1.4561(15) .
C303 C316 1.3704(19) .
C303 C304 1.4553(15) .
C304 C321 1.3708(19) .
C304 C305 1.4551(15) .
C305 C326 1.3697(19) .
C306 C307 1.4539(15) .
C306 C310 1.4543(15) .
C307 C330 1.3710(19) .
C307 C308 1.4548(15) .
C308 C349 1.3697(19) .
C308 C309 1.4544(15) .
C309 C353 1.3707(19) .
C309 C310 1.4549(15) .
C310 C312 1.3703(19) .
C311 C312 1.4556(15) .
C311 C315 1.4561(15) .
C312 C313 1.4557(15) .
C313 C354 1.3696(19) .
C313 C314 1.4552(15) .
C314 C358 1.3700(19) .
C314 C315 1.4552(15) .
C315 C317 1.3707(19) .
C316 C317 1.4534(15) .
C316 C320 1.4556(15) .
C317 C318 1.4550(15) .
C318 C359 1.3696(19) .
C318 C319 1.4561(15) .
C319 C338 1.3699(19) .
C319 C320 1.4548(15) .
C320 C322 1.3700(19) .
C321 C322 1.4547(15) .
C321 C325 1.4548(15) .
C322 C323 1.4552(15) .
C323 C339 1.3705(19) .
C323 C324 1.4565(15) .
C324 C343 1.3694(19) .
C324 C325 1.4565(15) .
C325 C327 1.3698(19) .
C326 C330 1.4558(15) .
C326 C327 1.4563(15) .
C327 C328 1.4554(15) .
C328 C344 1.3695(19) .
C328 C329 1.4561(15) .
C329 C348 1.3685(19) .
C329 C330 1.4558(15) .
C331 C336 1.3698(19) .
C331 C335 1.4544(17) .
C331 C332 1.4558(15) .
C332 C341 1.3700(19) .
C332 C333 1.4557(15) .
C333 C346 1.3704(19) .
C333 C334 1.4557(15) .
C334 C351 1.3700(19) .
C334 C335 1.4544(15) .
C335 C356 1.371(2) .
C336 C340 1.4549(15) .
C336 C337 1.4561(16) .
C337 C360 1.3700(19) .
C337 C338 1.4564(15) .
C338 C339 1.4561(15) .
C339 C340 1.4538(15) .
C340 C342 1.3712(19) .
C341 C342 1.4551(15) .
C341 C345 1.4557(15) .
C342 C343 1.4546(15) .
C343 C344 1.4561(15) .
C344 C345 1.4552(15) .
C345 C347 1.3699(19) .
C346 C350 1.4550(15) .
C346 C347 1.4556(15) .
C347 C348 1.4565(15) .
C348 C349 1.4564(15) .
C349 C350 1.4551(15) .
C350 C352 1.3705(19) .
C351 C352 1.4555(15) .
C351 C355 1.4561(15) .
C352 C353 1.4548(15) .
C353 C354 1.4556(15) .
C354 C355 1.4561(15) .
C355 C357 1.3695(19) .
C356 C360 1.4548(15) .
C356 C357 1.4558(15) .
C357 C358 1.4564(15) .
C358 C359 1.4565(15) .
C359 C360 1.4558(15) .
C401 C406 1.370(2) .
C401 C402 1.456(2) .
C401 C405 1.457(2) .
C402 C411 1.369(2) .
C402 C403 1.457(2) .
C403 C416 1.370(2) .
C403 C404 1.456(2) .
C404 C421 1.371(2) .
C404 C405 1.455(2) .
C405 C426 1.370(2) .
C406 C407 1.453(2) .
C406 C410 1.454(2) .
C407 C430 1.371(2) .
C407 C408 1.454(2) .
C408 C449 1.369(2) .
C408 C409 1.453(2) .
C409 C453 1.371(2) .
C409 C410 1.455(2) .
C410 C412 1.370(2) .
C411 C412 1.456(2) .
C411 C415 1.457(2) .
C412 C413 1.455(2) .
C413 C454 1.369(2) .
C413 C414 1.455(2) .
C414 C458 1.370(2) .
C414 C415 1.455(2) .
C415 C417 1.371(2) .
C416 C417 1.452(2) .
C416 C420 1.456(2) .
C417 C418 1.455(2) .
C418 C459 1.369(2) .
C418 C419 1.457(2) .
C419 C438 1.370(2) .
C419 C420 1.454(2) .
C420 C422 1.369(2) .
C421 C425 1.455(2) .
C421 C422 1.455(2) .
C422 C423 1.455(2) .
C423 C439 1.372(2) .
C423 C424 1.457(2) .
C424 C443 1.369(2) .
C424 C425 1.457(2) .
C425 C427 1.370(2) .
C426 C430 1.456(2) .
C426 C427 1.457(2) .
C427 C428 1.456(2) .
C428 C444 1.369(2) .
C428 C429 1.456(2) .
C429 C448 1.367(2) .
C429 C430 1.456(2) .
C431 C436 1.370(2) .
C431 C435 1.455(2) .
C431 C432 1.457(2) .
C432 C441 1.370(2) .
C432 C433 1.456(2) .
C433 C446 1.371(2) .
C433 C434 1.455(2) .
C434 C451 1.370(2) .
C434 C435 1.454(2) .
C435 C456 1.371(2) .
C436 C440 1.455(2) .
C436 C437 1.456(2) .
C437 C460 1.370(2) .
C437 C438 1.458(2) .
C438 C439 1.456(2) .
C439 C440 1.453(2) .
C440 C442 1.372(2) .
C441 C442 1.455(2) .
C441 C445 1.455(2) .
C442 C443 1.454(2) .
C443 C444 1.457(2) .
C444 C445 1.455(2) .
C445 C447 1.370(2) .
C446 C450 1.455(2) .
C446 C447 1.456(2) .
C447 C448 1.457(2) .
C448 C449 1.457(2) .
C449 C450 1.454(2) .
C450 C452 1.371(2) .
C451 C452 1.456(2) .
C451 C455 1.456(2) .
C452 C453 1.454(2) .
C453 C454 1.456(2) .
C454 C455 1.456(2) .
C455 C457 1.369(2) .
C456 C460 1.455(2) .
C456 C457 1.455(2) .
C457 C458 1.456(2) .
C458 C459 1.457(2) .
C459 C460 1.456(2) .
C501 C506 1.370(2) .
C501 C505 1.456(2) .
C501 C502 1.456(2) .
C502 C511 1.368(2) .
C502 C503 1.457(2) .
C503 C516 1.371(2) .
C503 C504 1.456(2) .
C504 C521 1.371(2) .
C504 C505 1.455(2) .
C505 C526 1.370(2) .
C506 C507 1.453(2) .
C506 C510 1.453(2) .
C507 C530 1.371(2) .
C507 C508 1.455(2) .
C508 C549 1.369(2) .
C508 C509 1.454(2) .
C509 C553 1.371(2) .
C509 C510 1.455(2) .
C510 C512 1.370(2) .
C511 C512 1.456(2) .
C511 C515 1.457(2) .
C512 C513 1.455(2) .
C513 C554 1.369(2) .
C513 C514 1.455(2) .
C514 C558 1.369(2) .
C514 C515 1.456(2) .
C515 C517 1.372(2) .
C516 C517 1.452(2) .
C516 C520 1.456(2) .
C517 C518 1.455(2) .
C518 C559 1.369(2) .
C518 C519 1.457(2) .
C519 C538 1.370(2) .
C519 C520 1.455(2) .
C520 C522 1.369(2) .
C521 C522 1.454(2) .
C521 C525 1.455(2) .
C522 C523 1.455(2) .
C523 C539 1.371(2) .
C523 C524 1.457(2) .
C524 C543 1.368(2) .
C524 C525 1.457(2) .
C525 C527 1.370(2) .
C526 C530 1.456(2) .
C526 C527 1.457(2) .
C527 C528 1.456(2) .
C528 C544 1.369(2) .
C528 C529 1.456(2) .
C529 C548 1.367(2) .
C529 C530 1.456(2) .
C531 C536 1.370(2) .
C531 C535 1.454(2) .
C531 C532 1.457(2) .
C532 C541 1.370(2) .
C532 C533 1.456(2) .
C533 C546 1.371(2) .
C533 C534 1.456(2) .
C534 C551 1.370(2) .
C534 C535 1.454(2) .
C535 C556 1.371(2) .
C536 C540 1.454(2) .
C536 C537 1.456(2) .
C537 C560 1.370(2) .
C537 C538 1.457(2) .
C538 C539 1.456(2) .
C539 C540 1.453(2) .
C540 C542 1.371(2) .
C541 C545 1.456(2) .
C541 C542 1.456(2) .
C542 C543 1.454(2) .
C543 C544 1.456(2) .
C544 C545 1.455(2) .
C545 C547 1.370(2) .
C546 C550 1.455(2) .
C546 C547 1.456(2) .
C547 C548 1.457(2) .
C548 C549 1.456(2) .
C549 C550 1.455(2) .
C550 C552 1.371(2) .
C551 C552 1.456(2) .
C551 C555 1.457(2) .
C552 C553 1.454(2) .
C553 C554 1.456(2) .
C554 C555 1.456(2) .
C555 C557 1.369(2) .
C556 C560 1.454(2) .
C556 C557 1.455(2) .
C557 C558 1.457(2) .
C558 C559 1.457(2) .
C559 C560 1.456(2) .
Cl1A C1A 1.7085(13) .
C1A C2A 1.3900 .
C1A C6A 1.3900 .
C2A C3A 1.3900 .
C3A C4A 1.3900 .
C4A C5A 1.3900 .
C5A C6A 1.3900 .
Cl1B C1B 1.7089(18) .
C1B C2B 1.3900 .
C1B C6B 1.3900 .
C2B C3B 1.3900 .
C3B C4B 1.3900 .
C4B C5B 1.3900 .
C5B C6B 1.3900 .
Cl1C C1C 1.7088(17) .
C1C C2C 1.3900 .
C1C C6C 1.3900 .
C2C C3C 1.3900 .
C3C C4C 1.3900 .
C4C C5C 1.3900 .
C5C C6C 1.3900 .
Cl1D C1D 1.7087(18) .
C1D C2D 1.3900 .
C1D C6D 1.3900 .
C2D C3D 1.3900 .
C3D C4D 1.3900 .
C4D C5D 1.3900 .
C5D C6D 1.3900 .
Cl1E C1E 1.7087(18) .
C1E C2E 1.3900 .
C1E C6E 1.3900 .
C2E C3E 1.3900 .
C3E C4E 1.3900 .
C4E C5E 1.3900 .
C5E C6E 1.3900 .
