#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:34:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179586 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/51/4505133.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_4505133
loop_
_publ_author_name
'Litvinov, Aleksey L.'
'Konarev, Dmitri V.'
'Kovalevsky, Andrey Yu.'
'Neretin, Ivan S.'
'Coppens, Philip'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 [60]Fullerene Complexes with Supramolecular Zinc Tetraphenylporphyrin
 Assemblies:  Synthesis, Crystal Structures, and Optical Properties
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1807
_journal_paper_doi               10.1021/cg050095m
_journal_volume                  5
_journal_year                    2005
_chemical_formula_moiety
'C60, 2(C44 H28 N4 Zn), 0.5(C40H26N8), 1.75(C7H5N)'
_chemical_formula_sum            'C180.25 H77.75 N13.75 Zn2'
_chemical_formula_weight         2566.55
_chemical_name_common            '[60]fullerene ZnTPP TPyP clathrate'
_chemical_name_systematic
; 
 [60]fullerene zinc tetraphenylporphyrinate tetra(4-pyridyl)porphyrine
 clathrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.344(2)
_cell_angle_beta                 105.864(2)
_cell_angle_gamma                96.447(2)
_cell_formula_units_Z            2
_cell_length_a                   16.6488(10)
_cell_length_b                   19.0749(11)
_cell_length_c                   21.5917(13)
_cell_measurement_temperature    110(2)
_cell_volume                     6549.3(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measurement_device       'Bruker SMART 6K'
_diffrn_measurement_method       'ω scan'
_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  0.0749
_diffrn_reflns_av_sigmaI/netI    0.2796
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            51690
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       plate
_exptl_crystal_F_000             2631
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.868
_refine_ls_goodness_of_fit_obs   1.251
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1680
_refine_ls_number_reflns         27934
_refine_ls_number_restraints     1319
_refine_ls_restrained_S_all      1.024
_refine_ls_restrained_S_obs      1.471
_refine_ls_R_factor_all          0.2379
_refine_ls_R_factor_obs          0.0842
_refine_ls_shift/esd_max         0.009
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1015P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2666
_refine_ls_wR_factor_obs         0.1959
_reflns_number_observed          11117
_reflns_number_total             35781
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cg050095msi20050315_045306.cif
_cod_data_source_block           chg
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1015P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1015P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4505133
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn1 Zn 0.37882(4) 0.94903(3) -0.25813(3) 0.0286(2) Uani 1 d . .
N11 N 0.4938(3) 0.9671(2) -0.1891(2) 0.0256(9) Uani 1 d . .
N12 N 0.4320(3) 1.0051(2) -0.3213(2) 0.0300(10) Uani 1 d . .
N13 N 0.2818(3) 0.9075(2) -0.3348(2) 0.0319(10) Uani 1 d . .
N14 N 0.3448(3) 0.8676(2) -0.2025(2) 0.0309(10) Uani 1 d . .
N31 N 0.0215(2) 1.0713(2) -0.0684(2) 0.0228(9) Uani 1 d . .
H31 H 0.0127(2) 1.0413(2) -0.0407(2) 0.027 Uiso 0.50 calc PR .
N32 N 0.0944(3) 0.9476(2) -0.0128(2) 0.0251(9) Uani 1 d . .
H32 H 0.0581(3) 0.9725(2) -0.0048(2) 0.030 Uiso 0.50 calc PR .
N33 N 0.3009(3) 1.0139(2) -0.2185(2) 0.0312(10) Uani 1 d . .
N34 N 0.1899(3) 0.6639(2) 0.1360(2) 0.0346(10) Uani 1 d . .
C101 C 0.5125(4) 0.9417(3) -0.1277(3) 0.0317(12) Uani 1 d . .
C102 C 0.5941(4) 0.9745(3) -0.0924(3) 0.0349(12) Uani 1 d . .
H102 H 0.6205(4) 0.9683(3) -0.0492(3) 0.042 Uiso 1 calc R .
C103 C 0.6259(4) 1.0158(3) -0.1325(2) 0.0314(12) Uani 1 d . .
H103 H 0.6782(4) 1.0428(3) -0.1224(2) 0.038 Uiso 1 calc R .
C104 C 0.5633(3) 1.0099(3) -0.1940(2) 0.0282(11) Uani 1 d . .
C105 C 0.5735(3) 1.0429(2) -0.2505(3) 0.0285(11) Uani 1 d . .
C106 C 0.5119(3) 1.0394(3) -0.3096(2) 0.0298(11) Uani 1 d . .
C107 C 0.5233(4) 1.0693(3) -0.3683(3) 0.0365(13) Uani 1 d . .
H107 H 0.5724(4) 1.0940(3) -0.3733(3) 0.044 Uiso 1 calc R .
C108 C 0.4507(4) 1.0550(3) -0.4144(3) 0.0418(14) Uani 1 d . .
H108 H 0.4394(4) 1.0694(3) -0.4566(3) 0.050 Uiso 1 calc R .
C109 C 0.3928(4) 1.0128(3) -0.3860(2) 0.0317(12) Uani 1 d . .
C110 C 0.3137(4) 0.9814(3) -0.4197(3) 0.0344(12) Uani 1 d . .
C111 C 0.2641(4) 0.9313(3) -0.3961(3) 0.0322(12) Uani 1 d . .
C112 C 0.1850(4) 0.8937(3) -0.4347(3) 0.049(2) Uani 1 d . .
H112 H 0.1582(4) 0.9009(3) -0.4776(3) 0.059 Uiso 1 calc R .
C113 C 0.1578(4) 0.8462(3) -0.3961(3) 0.0455(14) Uani 1 d . .
H113 H 0.1091(4) 0.8144(3) -0.4076(3) 0.055 Uiso 1 calc R .
C114 C 0.2195(4) 0.8548(3) -0.3333(3) 0.0372(13) Uani 1 d . .
C115 C 0.2149(3) 0.8138(3) -0.2807(3) 0.0355(13) Uani 1 d . .
C116 C 0.2743(3) 0.8192(3) -0.2207(3) 0.0331(12) Uani 1 d . .
C117 C 0.2733(4) 0.7726(3) -0.1691(3) 0.0377(13) Uani 1 d . .
H117 H 0.2329(4) 0.7345(3) -0.1695(3) 0.045 Uiso 1 calc R .
C118 C 0.3414(4) 0.7939(3) -0.1197(3) 0.0379(13) Uani 1 d . .
H118 H 0.3564(4) 0.7736(3) -0.0798(3) 0.046 Uiso 1 calc R .
C119 C 0.3869(3) 0.8542(3) -0.1404(3) 0.0302(12) Uani 1 d . .
C120 C 0.4632(3) 0.8900(3) -0.1043(2) 0.0293(11) Uani 1 d . .
C121 C 0.6591(4) 1.0789(3) -0.2484(3) 0.0326(12) Uani 1 d . .
C122 C 0.7294(3) 1.0420(3) -0.2306(3) 0.0348(12) Uani 1 d . .
H122 H 0.7233(3) 0.9957(3) -0.2179(3) 0.042 Uiso 1 calc R .
C123 C 0.8080(4) 1.0737(3) -0.2317(3) 0.0424(14) Uani 1 d . .
H123 H 0.8545(4) 1.0491(3) -0.2188(3) 0.051 Uiso 1 calc R .
C124 C 0.8173(4) 1.1424(3) -0.2522(3) 0.0446(14) Uani 1 d . .
H124 H 0.8695(4) 1.1632(3) -0.2546(3) 0.054 Uiso 1 calc R .
C125 C 0.7487(4) 1.1790(3) -0.2687(3) 0.0443(14) Uani 1 d . .
H125 H 0.7551(4) 1.2253(3) -0.2815(3) 0.053 Uiso 1 calc R .
C126 C 0.6708(4) 1.1484(3) -0.2668(3) 0.0373(13) Uani 1 d . .
H126 H 0.6252(4) 1.1743(3) -0.2779(3) 0.045 Uiso 1 calc R .
C127 C 0.2799(4) 0.9983(3) -0.4887(3) 0.0431(14) Uani 1 d . .
C128 C 0.3000(5) 0.9619(4) -0.5369(3) 0.068(2) Uani 1 d . .
H128 H 0.3391(5) 0.9297(4) -0.5257(3) 0.082 Uiso 1 calc R .
C129 C 0.2631(5) 0.9721(4) -0.6022(3) 0.066(2) Uani 1 d . .
H129 H 0.2781(5) 0.9479(4) -0.6340(3) 0.079 Uiso 1 calc R .
C130 C 0.2048(5) 1.0182(4) -0.6181(3) 0.061(2) Uani 1 d . .
H130 H 0.1782(5) 1.0235(4) -0.6614(3) 0.073 Uiso 1 calc R .
C131 C 0.1840(6) 1.0567(4) -0.5729(4) 0.086(3) Uani 1 d . .
H131 H 0.1452(6) 1.0890(4) -0.5853(4) 0.104 Uiso 1 calc R .
C132 C 0.2222(5) 1.0473(4) -0.5063(3) 0.072(2) Uani 1 d . .
H132 H 0.2088(5) 1.0735(4) -0.4749(3) 0.086 Uiso 1 calc R .
C133 C 0.1398(4) 0.7591(3) -0.2910(3) 0.0449(14) Uani 1 d . .
C134 C 0.1424(4) 0.6904(3) -0.3077(3) 0.055(2) Uani 1 d . .
H134 H 0.1930(4) 0.6754(3) -0.3094(3) 0.066 Uiso 1 calc R .
C135 C 0.0696(5) 0.6425(4) -0.3220(4) 0.076(2) Uani 1 d . .
H135 H 0.0724(5) 0.5957(4) -0.3326(4) 0.092 Uiso 1 calc R .
C136 C -0.0054(5) 0.6632(5) -0.3207(4) 0.086(3) Uani 1 d . .
H136 H -0.0534(5) 0.6306(5) -0.3299(4) 0.103 Uiso 1 calc R .
C137 C -0.0096(5) 0.7301(5) -0.3064(4) 0.089(3) Uani 1 d . .
H137 H -0.0613(5) 0.7444(5) -0.3068(4) 0.107 Uiso 1 calc R .
C138 C 0.0634(4) 0.7802(4) -0.2904(4) 0.072(2) Uani 1 d . .
H138 H 0.0598(4) 0.8268(4) -0.2796(4) 0.087 Uiso 1 calc R .
C139 C 0.4965(4) 0.8655(3) -0.0380(3) 0.0360(13) Uani 1 d . .
C140 C 0.4605(4) 0.8785(3) 0.0105(3) 0.0444(14) Uani 1 d . .
H140 H 0.4163(4) 0.9061(3) 0.0024(3) 0.053 Uiso 1 calc R .
C141 C 0.4882(5) 0.8519(3) 0.0708(3) 0.054(2) Uani 1 d . .
H141 H 0.4624(5) 0.8609(3) 0.1027(3) 0.065 Uiso 1 calc R .
C142 C 0.5546(5) 0.8118(3) 0.0837(3) 0.055(2) Uani 1 d . .
H142 H 0.5739(5) 0.7941(3) 0.1245(3) 0.066 Uiso 1 calc R .
C143 C 0.5927(5) 0.7977(3) 0.0361(3) 0.056(2) Uani 1 d . .
H143 H 0.6369(5) 0.7701(3) 0.0444(3) 0.067 Uiso 1 calc R .
C144 C 0.5642(4) 0.8252(3) -0.0240(3) 0.0442(14) Uani 1 d . .
H144 H 0.5905(4) 0.8168(3) -0.0557(3) 0.053 Uiso 1 calc R .
Zn2 Zn 0.24624(5) 0.57685(4) 0.18340(4) 0.0512(2) Uani 1 d . .
N21 N 0.1532(3) 0.5388(2) 0.2241(2) 0.0434(12) Uani 1 d . .
N24 N 0.2006(3) 0.5001(2) 0.1104(3) 0.0477(13) Uani 1 d . .
C201 C 0.0834(4) 0.4924(3) 0.1945(3) 0.0376(13) Uani 1 d . .
C202 C 0.0258(4) 0.4885(3) 0.2339(3) 0.0461(14) Uani 1 d . .
H202 H -0.0265(4) 0.4616(3) 0.2245(3) 0.055 Uiso 1 calc R .
C203 C 0.0611(4) 0.5310(3) 0.2869(3) 0.051(2) Uani 1 d . .
H203 H 0.0377(4) 0.5388(3) 0.3205(3) 0.062 Uiso 1 calc R .
C204 C 0.1404(4) 0.5615(3) 0.2815(3) 0.050(2) Uani 1 d . .
C205 C 0.1997(5) 0.6077(4) 0.3265(3) 0.065(2) Uani 1 d . .
N22A N 0.3150(9) 0.6256(7) 0.2550(6) 0.041(3) Uiso 0.416(4) d P 1
N23A N 0.3529(6) 0.5904(5) 0.1414(5) 0.014(2) Uiso 0.416(4) d P 1
C206 C 0.2918(9) 0.6348(7) 0.3092(7) 0.026(3) Uiso 0.416(4) d P 1
C207 C 0.3552(10) 0.6728(8) 0.3617(7) 0.037(3) Uiso 0.416(4) d P 1
H20A H 0.3528(10) 0.6834(8) 0.4032(7) 0.044 Uiso 0.416(4) calc PR 1
C208 C 0.4197(9) 0.6890(7) 0.3343(7) 0.030(3) Uiso 0.416(4) d P 1
H20B H 0.4708(9) 0.7153(7) 0.3545(7) 0.036 Uiso 0.416(4) calc PR 1
C209 C 0.3970(10) 0.6598(7) 0.2706(7) 0.029(3) Uiso 0.416(4) d P 1
C210 C 0.4455(8) 0.6651(7) 0.2323(7) 0.015(2) Uiso 0.416(4) d P 1
C211 C 0.4219(9) 0.6315(7) 0.1683(7) 0.025(3) Uiso 0.416(4) d P 1
C212 C 0.4755(10) 0.6371(8) 0.1291(8) 0.037(3) Uiso 0.416(4) d P 1
H21A H 0.5292(10) 0.6617(8) 0.1392(8) 0.044 Uiso 0.416(4) calc PR 1
C213 C 0.4342(11) 0.5989(9) 0.0717(9) 0.054(4) Uiso 0.416(4) d P 1
H21B H 0.4538(11) 0.5962(9) 0.0354(9) 0.065 Uiso 0.416(4) calc PR 1
C214 C 0.3554(9) 0.5642(7) 0.0788(7) 0.028(3) Uiso 0.416(4) d P 1
N22B N 0.3074(6) 0.6302(5) 0.2780(4) 0.033(2) Uiso 0.584(4) d P 2
N23B N 0.3582(6) 0.6007(5) 0.1689(4) 0.042(2) Uiso 0.584(4) d P 2
C06B C 0.2705(7) 0.6392(6) 0.3277(5) 0.034(2) Uiso 0.584(4) d P 2
C07B C 0.3267(8) 0.6874(7) 0.3766(6) 0.055(3) Uiso 0.584(4) d P 2
H07B H 0.3165(8) 0.7045(7) 0.4138(6) 0.066 Uiso 0.584(4) calc PR 2
C08B C 0.3971(8) 0.7025(6) 0.3570(5) 0.044(2) Uiso 0.584(4) d P 2
H08B H 0.4459(8) 0.7303(6) 0.3798(5) 0.053 Uiso 0.584(4) calc PR 2
C09B C 0.3832(7) 0.6685(5) 0.2956(6) 0.033(2) Uiso 0.584(4) d P 2
C10B C 0.4412(8) 0.6742(6) 0.2615(6) 0.041(2) Uiso 0.584(4) d P 2
C11B C 0.4318(7) 0.6436(6) 0.2014(6) 0.033(2) Uiso 0.584(4) d P 2
C12B C 0.4904(9) 0.6418(7) 0.1658(7) 0.063(3) Uiso 0.584(4) d P 2
H12B H 0.5455(9) 0.6634(7) 0.1792(7) 0.076 Uiso 0.584(4) calc PR 2
C13B C 0.4556(8) 0.6037(7) 0.1077(7) 0.057(3) Uiso 0.584(4) d P 2
H13B H 0.4805(8) 0.5970(7) 0.0749(7) 0.068 Uiso 0.584(4) calc PR 2
C14B C 0.3689(6) 0.5760(5) 0.1102(6) 0.032(2) Uiso 0.584(4) d P 2
C215 C 0.3087(5) 0.5225(4) 0.0521(4) 0.071(2) Uani 1 d . .
C216 C 0.2339(4) 0.4877(3) 0.0603(4) 0.056(2) Uani 1 d . .
C217 C 0.1786(5) 0.4364(4) 0.0168(4) 0.062(2) Uani 1 d . .
H217 H 0.1865(5) 0.4190(4) -0.0212(4) 0.074 Uiso 1 calc R .
C218 C 0.1128(4) 0.4172(3) 0.0400(3) 0.049(2) Uani 1 d . .
H218 H 0.0672(4) 0.3838(3) 0.0216(3) 0.058 Uiso 1 calc R .
C219 C 0.1263(4) 0.4580(3) 0.0986(3) 0.0394(13) Uani 1 d . .
C220 C 0.0701(4) 0.4547(3) 0.1370(3) 0.0364(13) Uani 1 d . .
C221 C 0.1783(6) 0.6245(4) 0.3862(4) 0.086(3) Uani 1 d . .
C222 C 0.1758(6) 0.5747(6) 0.4302(4) 0.112(3) Uani 1 d . .
H222 H 0.1865(6) 0.5291(6) 0.4223(4) 0.134 Uiso 1 calc R .
C223 C 0.1578(7) 0.5912(7) 0.4860(5) 0.136(4) Uani 1 d . .
H223 H 0.1537(7) 0.5555(7) 0.5146(5) 0.164 Uiso 1 calc R .
C224 C 0.1460(7) 0.6556(6) 0.5013(4) 0.126(4) Uani 1 d . .
H224 H 0.1350(7) 0.6652(6) 0.5403(4) 0.151 Uiso 1 calc R .
C225 C 0.1501(12) 0.7091(7) 0.4579(6) 0.204(7) Uani 1 d . .
H225 H 0.1425(12) 0.7552(7) 0.4670(6) 0.244 Uiso 1 calc R .
C226 C 0.1660(9) 0.6902(6) 0.4009(5) 0.148(5) Uani 1 d . .
H226 H 0.1682(9) 0.7248(6) 0.3711(5) 0.178 Uiso 1 calc R .
C227 C 0.5273(9) 0.7085(8) 0.2503(7) 0.041(3) Uiso 0.416(4) d PD 1
C228 C 0.5993(21) 0.6729(18) 0.2561(11) 0.153(10) Uiso 0.416(4) d PD 1
H22A H 0.5928(21) 0.6243(18) 0.2484(11) 0.184 Uiso 0.416(4) calc PR 1
C229 C 0.6819(24) 0.7112(19) 0.2736(12) 0.172(12) Uiso 0.416(4) d PD 1
H22B H 0.7300(24) 0.6892(19) 0.2774(12) 0.206 Uiso 0.416(4) calc PR 1
C230 C 0.6853(18) 0.7872(15) 0.2851(12) 0.123(8) Uiso 0.416(4) d PD 1
H23A H 0.7380(18) 0.8134(15) 0.2951(12) 0.148 Uiso 0.416(4) calc PR 1
C27B C 0.5215(7) 0.7182(6) 0.2875(5) 0.044(2) Uiso 0.584(4) d PD 2
C28B C 0.5814(9) 0.6976(8) 0.3390(6) 0.082(4) Uiso 0.584(4) d PD 2
H28B H 0.5720(9) 0.6537(8) 0.3559(6) 0.098 Uiso 0.584(4) calc PR 2
C29B C 0.6566(10) 0.7411(8) 0.3670(7) 0.097(5) Uiso 0.584(4) d PD 2
H29B H 0.6959(10) 0.7267(8) 0.4028(7) 0.117 Uiso 0.584(4) calc PR 2
C30B C 0.6715(9) 0.8051(7) 0.3410(6) 0.070(3) Uiso 0.584(4) d PD 2
H30B H 0.7185(9) 0.8362(7) 0.3618(6) 0.084 Uiso 0.584(4) calc PR 2
C232 C 0.5398(4) 0.7822(3) 0.2574(3) 0.050(2) Uani 1 d . .
H23B H 0.4923(4) 0.8063(3) 0.2372(3) 0.060 Uiso 1 d R .
C231 C 0.6158(5) 0.8247(4) 0.2825(4) 0.074(2) Uani 1 d . .
H23C H 0.6183(5) 0.8738(4) 0.2728(4) 0.089 Uiso 1 d R .
C233 C 0.3331(6) 0.5064(4) -0.0055(5) 0.099(3) Uani 1 d D .
C234 C 0.3300(11) 0.5557(9) -0.0561(7) 0.053(4) Uiso 0.40 d PD 1
H234 H 0.3138(11) 0.6001(9) -0.0510(7) 0.063 Uiso 0.40 calc PR 1
C235 C 0.3502(10) 0.5394(10) -0.1121(8) 0.064(5) Uiso 0.40 d PD 1
H235 H 0.3574(10) 0.5754(10) -0.1396(8) 0.077 Uiso 0.40 calc PR 1
C236 C 0.3602(10) 0.4703(9) -0.1288(9) 0.063(5) Uiso 0.40 d PD 1
H236 H 0.3737(10) 0.4610(9) -0.1668(9) 0.075 Uiso 0.40 calc PR 1
C237 C 0.3497(11) 0.4149(9) -0.0871(7) 0.051(5) Uiso 0.40 d PD 1
H237 H 0.3452(11) 0.3675(9) -0.0995(7) 0.061 Uiso 0.40 calc PR 1
C238 C 0.3461(5) 0.4389(5) -0.0199(4) 0.088(2) Uiso 1 d D .
H238 H 0.3530(5) 0.4064(5) 0.0125(4) 0.105 Uiso 1 calc R 1
C34A C 0.3098(17) 0.5342(14) -0.0723(9) 0.027(5) Uiso 0.20 d PD 2
H34A H 0.2808(17) 0.5734(14) -0.0738(9) 0.033 Uiso 0.20 calc PR 2
C35A C 0.3199(17) 0.5173(14) -0.1345(12) 0.038(6) Uiso 0.20 d PD 2
H35A H 0.3161(17) 0.5492(14) -0.1673(12) 0.045 Uiso 0.20 calc PR 2
C36A C 0.3363(21) 0.4463(15) -0.1401(19) 0.058(9) Uiso 0.20 d PD 2
H36A H 0.3445(21) 0.4260(15) -0.1768(19) 0.070 Uiso 0.20 calc PR 2
C37A C 0.3387(47) 0.4104(32) -0.0825(15) 0.250(49) Uiso 0.20 d PD 2
H37A H 0.3348(47) 0.3615(32) -0.0862(15) 0.300 Uiso 0.20 calc PR 2
C34B C 0.3609(10) 0.5718(8) -0.0284(8) 0.053(4) Uiso 0.40 d PD 3
H34B H 0.3618(10) 0.6162(8) -0.0099(8) 0.064 Uiso 0.40 calc PR 3
C35B C 0.3864(11) 0.5586(10) -0.0827(9) 0.077(5) Uiso 0.40 d PD 3
H35B H 0.3974(11) 0.5961(10) -0.1077(9) 0.093 Uiso 0.40 calc PR 3
C36B C 0.3960(10) 0.4907(8) -0.1012(9) 0.062(4) Uiso 0.40 d PD 3
H36B H 0.4136(10) 0.4848(8) -0.1380(9) 0.074 Uiso 0.40 calc PR 3
C37B C 0.3804(10) 0.4314(9) -0.0674(8) 0.057(4) Uiso 0.40 d PD 3
H37B H 0.3939(10) 0.3877(9) -0.0779(8) 0.069 Uiso 0.40 calc PR 3
C239 C -0.0083(4) 0.4057(3) 0.1139(3) 0.0356(13) Uani 1 d . .
C240 C -0.0733(4) 0.4214(3) 0.0624(3) 0.051(2) Uani 1 d . .
H240 H -0.0673(4) 0.4633(3) 0.0414(3) 0.061 Uiso 1 calc R .
C241 C -0.1459(4) 0.3763(4) 0.0417(3) 0.055(2) Uani 1 d . .
H241 H -0.1888(4) 0.3879(4) 0.0070(3) 0.067 Uiso 1 calc R .
C242 C -0.1560(4) 0.3149(3) 0.0714(3) 0.049(2) Uani 1 d . .
H242 H -0.2061(4) 0.2850(3) 0.0577(3) 0.059 Uiso 1 calc R .
C243 C -0.0914(4) 0.2967(3) 0.1224(3) 0.054(2) Uani 1 d . .
H243 H -0.0974(4) 0.2537(3) 0.1418(3) 0.064 Uiso 1 calc R .
C244 C -0.0185(4) 0.3423(3) 0.1442(3) 0.0404(13) Uani 1 d . .
H244 H 0.0240(4) 0.3308(3) 0.1791(3) 0.049 Uiso 1 calc R .
C301 C -0.0202(3) 1.1293(3) -0.0854(2) 0.0253(11) Uani 1 d . .
C302 C 0.0127(3) 1.1640(3) -0.1328(2) 0.0279(11) Uani 1 d . .
H302 H -0.0043(3) 1.2049(3) -0.1529(2) 0.034 Uiso 1 calc R .
C303 C 0.0733(3) 1.1274(3) -0.1436(2) 0.0275(11) Uani 1 d . .
H303 H 0.1050(3) 1.1385(3) -0.1724(2) 0.033 Uiso 1 calc R .
C304 C 0.0792(3) 1.0685(3) -0.1025(2) 0.0251(11) Uani 1 d . .
C305 C 0.1348(3) 1.0177(3) -0.0972(2) 0.0261(11) Uani 1 d . .
C306 C 0.1398(3) 0.9617(3) -0.0559(2) 0.0261(11) Uani 1 d . .
C307 C 0.1947(4) 0.9068(3) -0.0547(3) 0.0364(13) Uani 1 d . .
H307 H 0.2323(4) 0.9041(3) -0.0794(3) 0.044 Uiso 1 calc R .
C308 C 0.1805(4) 0.8615(3) -0.0115(3) 0.0365(13) Uani 1 d . .
H308 H 0.2064(4) 0.8209(3) -0.0004(3) 0.044 Uiso 1 calc R .
C309 C 0.1176(3) 0.8862(3) 0.0154(2) 0.0272(11) Uani 1 d . .
C310 C 0.0843(3) 0.8507(2) 0.0611(2) 0.0257(11) Uani 1 d . .
C311 C 0.1923(3) 1.0227(2) -0.1402(2) 0.0267(11) Uani 1 d . .
C312 C 0.1611(4) 1.0068(3) -0.2063(3) 0.0345(12) Uani 1 d . .
H312 H 0.1034(4) 0.9983(3) -0.2253(3) 0.041 Uiso 1 calc R .
C313 C 0.2165(4) 1.0038(3) -0.2432(3) 0.0386(13) Uani 1 d . .
H313 H 0.1947(4) 0.9944(3) -0.2873(3) 0.046 Uiso 1 calc R .
C314 C 0.3299(3) 1.0324(3) -0.1556(3) 0.0330(12) Uani 1 d . .
H314 H 0.3878(3) 1.0420(3) -0.1379(3) 0.040 Uiso 1 calc R .
C315 C 0.2784(3) 1.0380(3) -0.1157(3) 0.0323(12) Uani 1 d . .
H315 H 0.3016(3) 1.0519(3) -0.0726(3) 0.039 Uiso 1 calc R .
C316 C 0.1214(3) 0.7852(2) 0.0863(2) 0.0249(11) Uani 1 d . .
C317 C 0.2063(3) 0.7864(3) 0.1144(3) 0.0318(12) Uani 1 d . .
H317 H 0.2421(3) 0.8281(3) 0.1174(3) 0.038 Uiso 1 calc R .
C318 C 0.2380(3) 0.7251(3) 0.1382(3) 0.0353(13) Uani 1 d . .
H318 H 0.2956(3) 0.7266(3) 0.1567(3) 0.042 Uiso 1 calc R .
C319 C 0.1079(4) 0.6629(3) 0.1077(3) 0.0365(13) Uani 1 d . .
H319 H 0.0735(4) 0.6204(3) 0.1051(3) 0.044 Uiso 1 calc R .
C320 C 0.0715(3) 0.7211(3) 0.0823(3) 0.0308(12) Uani 1 d . .
H320 H 0.0140(3) 0.7177(3) 0.0626(3) 0.037 Uiso 1 calc R .
C411 C 0.0999(3) 0.1310(3) 0.1112(2) 0.075(2) Uiso 1 d G .
C412 C 0.0867(3) 0.1950(3) 0.0818(3) 0.075(2) Uiso 1 d G .
H41A H 0.0480(4) 0.2221(3) 0.0911(4) 0.090 Uiso 1 calc R .
C413 C 0.1312(3) 0.2184(2) 0.0385(2) 0.081(2) Uiso 1 d G .
H41B H 0.1223(5) 0.2612(3) 0.0188(3) 0.098 Uiso 1 calc R .
C414 C 0.1889(3) 0.1779(3) 0.0246(2) 0.096(3) Uiso 1 d G .
H41C H 0.2187(5) 0.1936(4) -0.0044(3) 0.115 Uiso 1 calc R .
C415 C 0.2021(3) 0.1140(3) 0.0540(2) 0.076(2) Uiso 1 d G .
H41D H 0.2407(4) 0.0869(4) 0.0447(3) 0.091 Uiso 1 calc R .
C416 C 0.1576(3) 0.0905(2) 0.0973(2) 0.058(2) Uiso 1 d G .
H41E H 0.1665(4) 0.0478(2) 0.1170(3) 0.069 Uiso 1 calc R .
C417 C 0.0618(8) 0.1061(6) 0.1560(6) 0.126(3) Uiso 1 d . .
N41 N 0.0413(7) 0.0767(6) 0.1997(5) 0.159(3) Uiso 1 d . .
C421 C 0.1538(15) 0.4056(15) -0.1975(13) 0.199(12) Uiso 0.50 d PG 3
C422 C 0.1922(15) 0.4744(16) -0.1822(9) 0.207(12) Uiso 0.50 d PG 3
H42A H 0.2031(23) 0.4930(23) -0.1404(10) 0.249 Uiso 0.50 calc PR 3
C423 C 0.2144(14) 0.5153(10) -0.2293(14) 0.266(17) Uiso 0.50 d PG 3
H42B H 0.2401(20) 0.5614(11) -0.2190(21) 0.319 Uiso 0.50 calc PR 3
C424 C 0.1982(14) 0.4875(14) -0.2917(11) 0.173(10) Uiso 0.50 d PG 3
H42C H 0.2130(20) 0.5149(20) -0.3232(16) 0.208 Uiso 0.50 calc PR 3
C425 C 0.1598(16) 0.4187(15) -0.3070(10) 0.313(21) Uiso 0.50 d PG 3
H42D H 0.1489(23) 0.4000(23) -0.3488(12) 0.375 Uiso 0.50 calc PR 3
C426 C 0.1376(15) 0.3777(10) -0.2599(16) 0.261(16) Uiso 0.50 d PG 3
H42E H 0.1118(21) 0.3317(11) -0.2701(23) 0.313 Uiso 0.50 calc PR 3
C427 C 0.1305(21) 0.3619(18) -0.1524(16) 0.178(10) Uiso 0.50 d P 3
N42 N 0.1208(18) 0.3365(15) -0.1117(13) 0.205(9) Uiso 0.50 d P 3
C431 C 0.8531(17) 0.6976(11) 0.4861(13) 0.087(9) Uiso 0.25 d PG 4
C432 C 0.8890(14) 0.6397(16) 0.5155(11) 0.117(13) Uiso 0.25 d PG 4
H43A H 0.9400(17) 0.6463(22) 0.5473(15) 0.141 Uiso 0.25 calc PR 4
C433 C 0.8487(19) 0.5719(13) 0.4973(14) 0.130(14) Uiso 0.25 d PG 4
H43B H 0.8728(27) 0.5331(16) 0.5170(20) 0.156 Uiso 0.25 calc PR 4
C434 C 0.7725(19) 0.5620(12) 0.4498(15) 0.125(14) Uiso 0.25 d PG 4
H43C H 0.7456(26) 0.5166(14) 0.4376(21) 0.150 Uiso 0.25 calc PR 4
C435 C 0.7365(14) 0.6199(17) 0.4204(12) 0.153(17) Uiso 0.25 d PG 4
H43D H 0.6855(17) 0.6133(24) 0.3886(16) 0.184 Uiso 0.25 calc PR 4
C436 C 0.7768(18) 0.6878(14) 0.4385(13) 0.119(13) Uiso 0.25 d PG 4
H43E H 0.7528(25) 0.7265(18) 0.4189(18) 0.143 Uiso 0.25 calc PR 4
C437 C 0.8909(26) 0.7612(22) 0.5052(20) 0.097(10) Uiso 0.25 d P 4
N43 N 0.9189(31) 0.8016(25) 0.5045(23) 0.164(14) Uiso 0.25 d P 4
C1 C 0.7515(5) 0.6144(4) -0.2387(4) 0.071(2) Uani 1 d . .
C2 C 0.6966(5) 0.5536(4) -0.2661(4) 0.080(2) Uani 1 d D .
C3 C 0.6286(7) 0.5345(4) -0.2428(4) 0.086(3) Uani 1 d . .
C4 C 0.6096(5) 0.5731(4) -0.1955(4) 0.080(2) Uani 1 d D .
C5 C 0.6611(5) 0.6326(4) -0.1690(3) 0.064(2) Uani 1 d . .
C6 C 0.7334(4) 0.6556(3) -0.1891(3) 0.055(2) Uani 1 d D .
C7 C 0.7821(4) 0.6568(5) -0.2834(4) 0.081(2) Uani 1 d . .
C8 C 0.7575(5) 0.6335(6) -0.3468(5) 0.102(3) Uani 1 d D .
C11 C 0.5781(6) 0.5062(3) -0.3545(4) 0.086(3) Uani 1 d D .
C12 C 0.5522(6) 0.5039(3) -0.3005(5) 0.086(3) Uani 1 d . .
C13 C 0.4791(8) 0.5200(4) -0.2944(5) 0.110(3) Uani 1 d D .
C16 C 0.5253(7) 0.6654(5) -0.1760(4) 0.095(3) Uani 1 d D .
C17 C 0.6128(5) 0.6894(4) -0.1567(3) 0.068(2) Uani 1 d . .
C18 C 0.6443(6) 0.7566(4) -0.1670(3) 0.074(2) Uani 1 d D .
C21 C 0.7875(4) 0.7323(4) -0.2625(4) 0.079(2) Uani 1 d D .
C22 C 0.7708(6) 0.7788(6) -0.3087(7) 0.131(4) Uani 1 d . .
C23 C 0.7410(6) 0.7605(7) -0.3750(5) 0.115(4) Uani 1 d D .
C24 C 0.7379(6) 0.6842(9) -0.3936(5) 0.148(5) Uani 1 d . .
C25 C 0.6658(6) 0.6611(8) -0.4487(4) 0.123(4) Uani 1 d . .
C26 C 0.6374(8) 0.5884(7) -0.4344(4) 0.132(5) Uani 1 d D .
C27 C 0.5598(8) 0.5704(5) -0.4551(4) 0.107(4) Uani 1 d . .
C28 C 0.5230(7) 0.5222(4) -0.4100(4) 0.100(3) Uani 1 d . .
C29 C 0.4432(6) 0.5390(4) -0.4130(5) 0.112(4) Uani 1 d D .
C30 C 0.4151(6) 0.5397(4) -0.3508(9) 0.147(6) Uani 1 d . .
C31 C 0.3684(6) 0.6003(7) -0.3426(9) 0.167(6) Uani 1 d . .
C32 C 0.3951(5) 0.6126(7) -0.2781(5) 0.119(4) Uani 1 d D .
C33 C 0.4002(5) 0.6904(7) -0.2584(5) 0.108(3) Uani 1 d . .
C34 C 0.4710(6) 0.7121(5) -0.2045(4) 0.085(3) Uani 1 d . .
C35 C 0.5032(6) 0.7816(5) -0.2133(3) 0.084(3) Uani 1 d D .
C36 C 0.5848(8) 0.8058(4) -0.1970(4) 0.098(3) Uani 1 d . .
C37 C 0.6190(6) 0.8506(4) -0.2408(4) 0.077(2) Uani 1 d . .
C38 C 0.6973(5) 0.8327(4) -0.2384(4) 0.080(2) Uani 1 d D .
C39 C 0.7216(5) 0.8329(4) -0.2983(7) 0.110(4) Uani 1 d . .
C40 C 0.6606(7) 0.8518(4) -0.3574(5) 0.102(3) Uani 1 d D .
C43 C 0.6141(6) 0.7089(5) -0.4756(4) 0.083(2) Uani 1 d D .
C44 C 0.5265(5) 0.6846(4) -0.4953(3) 0.067(2) Uani 1 d . .
C45 C 0.4962(6) 0.6170(4) -0.4851(3) 0.073(2) Uani 1 d D .
C48 C 0.3501(5) 0.6450(6) -0.3891(5) 0.107(3) Uani 1 d D .
C49 C 0.3569(4) 0.7201(5) -0.3689(4) 0.072(2) Uani 1 d . .
C50 C 0.3840(4) 0.7426(4) -0.3047(4) 0.069(2) Uani 1 d D .
C53 C 0.5653(5) 0.8683(3) -0.2958(4) 0.071(2) Uani 1 d D .
C54 C 0.5868(6) 0.8694(3) -0.3517(4) 0.078(2) Uani 1 d . .
C55 C 0.5087(7) 0.8392(4) -0.4100(4) 0.095(3) Uani 1 d . .
C56 C 0.5300(6) 0.8010(4) -0.4561(3) 0.076(2) Uani 1 d D .
C57 C 0.4773(5) 0.7406(4) -0.4830(3) 0.065(2) Uani 1 d . .
C58 C 0.4057(4) 0.7163(4) -0.4625(3) 0.060(2) Uani 1 d D .
C59 C 0.3884(5) 0.7595(5) -0.4148(4) 0.078(2) Uani 1 d . .
C60 C 0.4435(6) 0.8219(4) -0.3842(4) 0.082(2) Uani 1 d D .
C9 C 0.7013(6) 0.5772(5) -0.3755(4) 0.041(2) Uiso 0.65 d PD 1
C10 C 0.6672(6) 0.5342(5) -0.3374(4) 0.034(2) Uiso 0.65 d PD 1
C14 C 0.4574(7) 0.5665(6) -0.2481(5) 0.065(3) Uiso 0.65 d PD 1
C15 C 0.5225(6) 0.5889(5) -0.1982(5) 0.052(2) Uiso 0.65 d PD 1
C19 C 0.7136(6) 0.7784(5) -0.1911(5) 0.053(2) Uiso 0.65 d PD 1
C20 C 0.7584(6) 0.7261(5) -0.2029(5) 0.048(2) Uiso 0.65 d PD 1
C41 C 0.6849(7) 0.8101(6) -0.4022(5) 0.065(3) Uiso 0.65 d PD 1
C42 C 0.6167(6) 0.7855(5) -0.4522(5) 0.048(2) Uiso 0.65 d PD 1
C46 C 0.4274(7) 0.5958(6) -0.4629(5) 0.058(3) Uiso 0.65 d PD 1
C47 C 0.3804(7) 0.6458(5) -0.4515(5) 0.052(2) Uiso 0.65 d PD 1
C51 C 0.4434(6) 0.7985(5) -0.2749(5) 0.049(2) Uiso 0.65 d PD 1
C52 C 0.4755(6) 0.8416(5) -0.3135(4) 0.037(2) Uiso 0.65 d PD 1
C9A C 0.7101(13) 0.5634(10) -0.3327(9) 0.067(5) Uiso 0.35 d PD 2
C10A C 0.6471(11) 0.5366(10) -0.3791(9) 0.059(5) Uiso 0.35 d PD 2
C14A C 0.5178(10) 0.5528(9) -0.2240(8) 0.047(4) Uiso 0.35 d PD 2
C15A C 0.4688(12) 0.6044(10) -0.2140(9) 0.070(6) Uiso 0.35 d PD 2
C19A C 0.7547(13) 0.7752(10) -0.2221(10) 0.075(6) Uiso 0.35 d PD 2
C20A C 0.7221(12) 0.7316(9) -0.1823(10) 0.061(5) Uiso 0.35 d PD 2
C41A C 0.6196(9) 0.8172(9) -0.4255(7) 0.043(4) Uiso 0.35 d PD 2
C42A C 0.6682(11) 0.7663(9) -0.4355(9) 0.061(5) Uiso 0.35 d PD 2
C46A C 0.4133(12) 0.6379(9) -0.4709(10) 0.068(5) Uiso 0.35 d PD 2
C47A C 0.3834(13) 0.5962(10) -0.4255(10) 0.074(6) Uiso 0.35 d PD 2
C51A C 0.4328(10) 0.8108(8) -0.3167(7) 0.041(4) Uiso 0.35 d PD 2
C52A C 0.5004(11) 0.8337(10) -0.2680(9) 0.065(5) Uiso 0.35 d PD 2
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'
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
N13 Zn1 N12 89.3(2) . .
N13 Zn1 N11 163.0(2) . .
N12 Zn1 N11 88.5(2) . .
N13 Zn1 N14 88.8(2) . .
N12 Zn1 N14 162.0(2) . .
N11 Zn1 N14 88.1(2) . .
N13 Zn1 N33 94.9(2) . .
N12 Zn1 N33 111.2(2) . .
N11 Zn1 N33 101.7(2) . .
N14 Zn1 N33 86.9(2) . .
C104 N11 C101 107.1(4) . .
C104 N11 Zn1 126.8(3) . .
C101 N11 Zn1 126.0(3) . .
C106 N12 C109 106.6(4) . .
C106 N12 Zn1 128.1(4) . .
C109 N12 Zn1 125.3(4) . .
C111 N13 C114 107.3(4) . .
C111 N13 Zn1 125.9(3) . .
C114 N13 Zn1 126.7(4) . .
C119 N14 C116 107.4(4) . .
C119 N14 Zn1 126.5(4) . .
C116 N14 Zn1 126.1(4) . .
C304 N31 C301 109.2(4) . .
C306 N32 C309 106.7(4) . .
C314 N33 C313 116.7(5) . .
C314 N33 Zn1 116.2(3) . .
C313 N33 Zn1 118.8(3) . .
C318 N34 C319 117.1(4) . .
C318 N34 Zn2 118.6(3) . .
C319 N34 Zn2 124.2(4) . .
N11 C101 C120 126.4(5) . .
N11 C101 C102 108.4(5) . .
C120 C101 C102 125.1(5) . .
C103 C102 C101 108.2(5) . .
C102 C103 C104 106.7(5) . .
N11 C104 C105 125.9(5) . .
N11 C104 C103 109.3(4) . .
C105 C104 C103 124.8(5) . .
C106 C105 C104 125.0(5) . .
C106 C105 C121 117.3(5) . .
C104 C105 C121 117.5(5) . .
N12 C106 C105 125.3(5) . .
N12 C106 C107 109.4(5) . .
C105 C106 C107 125.3(5) . .
C108 C107 C106 107.9(5) . .
C107 C108 C109 107.1(5) . .
C110 C109 N12 126.0(5) . .
C110 C109 C108 124.9(5) . .
N12 C109 C108 109.0(5) . .
C111 C110 C109 125.4(5) . .
C111 C110 C127 115.8(5) . .
C109 C110 C127 118.6(5) . .
N13 C111 C110 126.3(5) . .
N13 C111 C112 109.4(5) . .
C110 C111 C112 124.2(5) . .
C113 C112 C111 106.9(5) . .
C112 C113 C114 106.8(5) . .
N13 C114 C115 126.3(5) . .
N13 C114 C113 109.5(5) . .
C115 C114 C113 124.1(5) . .
C116 C115 C114 125.5(5) . .
C116 C115 C133 118.2(5) . .
C114 C115 C133 116.3(5) . .
N14 C116 C115 125.7(5) . .
N14 C116 C117 109.2(5) . .
C115 C116 C117 125.0(5) . .
C118 C117 C116 107.5(5) . .
C117 C118 C119 107.4(5) . .
N14 C119 C120 126.0(5) . .
N14 C119 C118 108.6(5) . .
C120 C119 C118 125.3(5) . .
C119 C120 C101 124.9(5) . .
C119 C120 C139 116.0(5) . .
C101 C120 C139 118.9(5) . .
C126 C121 C122 118.0(5) . .
C126 C121 C105 121.6(5) . .
C122 C121 C105 120.3(5) . .
C123 C122 C121 120.7(5) . .
C122 C123 C124 120.0(5) . .
C125 C124 C123 119.4(6) . .
C124 C125 C126 121.0(6) . .
C125 C126 C121 120.9(5) . .
C128 C127 C132 118.4(6) . .
C128 C127 C110 120.8(6) . .
C132 C127 C110 120.6(6) . .
C127 C128 C129 121.8(7) . .
C130 C129 C128 118.6(7) . .
C131 C130 C129 122.2(7) . .
C130 C131 C132 119.5(8) . .
C127 C132 C131 119.4(7) . .
C134 C133 C138 118.5(6) . .
C134 C133 C115 122.1(6) . .
C138 C133 C115 119.0(6) . .
C133 C134 C135 120.3(7) . .
C136 C135 C134 121.0(8) . .
C137 C136 C135 119.5(7) . .
C136 C137 C138 121.2(8) . .
C133 C138 C137 119.3(8) . .
C140 C139 C144 117.9(5) . .
C140 C139 C120 121.9(5) . .
C144 C139 C120 120.1(5) . .
C139 C140 C141 121.7(6) . .
C140 C141 C142 119.6(6) . .
C141 C142 C143 120.3(6) . .
C144 C143 C142 119.1(6) . .
C143 C144 C139 121.3(6) . .
N22A Zn2 N21 97.0(4) . .
N23B Zn2 N21 161.7(3) . .
N22A Zn2 N24 160.6(4) . .
N23B Zn2 N24 97.1(3) . .
N21 Zn2 N24 89.2(2) . .
N22A Zn2 N34 97.7(4) . .
N23B Zn2 N34 97.2(3) . .
N21 Zn2 N34 98.7(2) . .
N24 Zn2 N34 99.5(2) . .
N22A Zn2 N23A 87.3(5) . .
N21 Zn2 N23A 165.7(3) . .
N24 Zn2 N23A 82.6(3) . .
N34 Zn2 N23A 94.1(3) . .
N23B Zn2 N22B 83.4(4) . .
N21 Zn2 N22B 85.4(3) . .
N24 Zn2 N22B 162.4(3) . .
N34 Zn2 N22B 97.9(3) . .
C201 N21 C204 106.0(5) . .
C201 N21 Zn2 125.7(4) . .
C204 N21 Zn2 127.7(4) . .
C219 N24 C216 106.8(6) . .
C219 N24 Zn2 126.0(4) . .
C216 N24 Zn2 126.9(4) . .
N21 C201 C220 126.2(6) . .
N21 C201 C202 108.8(5) . .
C220 C201 C202 125.0(6) . .
C203 C202 C201 108.0(6) . .
C202 C203 C204 106.9(6) . .
N21 C204 C205 123.1(7) . .
N21 C204 C203 110.3(6) . .
C205 C204 C203 126.6(7) . .
C06B C205 C204 133.4(9) . .
C06B C205 C221 110.1(8) . .
C204 C205 C221 116.6(8) . .
C204 C205 C206 117.1(7) . .
C221 C205 C206 126.2(8) . .
C206 N22A C209 103.0(11) . .
C206 N22A Zn2 123.0(10) . .
C209 N22A Zn2 134.0(10) . .
C211 N23A C214 109.9(12) . .
C211 N23A Zn2 122.3(9) . .
C214 N23A Zn2 127.4(8) . .
N22A C206 C207 115.4(13) . .
N22A C206 C205 130.3(11) . .
C207 C206 C205 114.3(12) . .
C208 C207 C206 101.7(13) . .
C207 C208 C209 109.9(16) . .
C210 C209 N22A 125.4(13) . .
C210 C209 C208 124.7(17) . .
N22A C209 C208 109.9(14) . .
C209 C210 C211 123.3(13) . .
C209 C210 C227 121.6(15) . .
C211 C210 C227 115.1(12) . .
N23A C211 C212 111.2(13) . .
N23A C211 C210 126.8(13) . .
C212 C211 C210 121.9(13) . .
C211 C212 C213 107.5(15) . .
C212 C213 C214 107.6(15) . .
C215 C214 N23A 121.2(13) . .
C215 C214 C213 134.6(15) . .
N23A C214 C213 103.6(13) . .
C09B N22B C06B 106.4(9) . .
C09B N22B Zn2 126.5(8) . .
C06B N22B Zn2 126.6(7) . .
C11B N23B C14B 108.0(9) . .
C11B N23B Zn2 134.8(8) . .
C14B N23B Zn2 116.9(7) . .
C205 C06B N22B 121.8(9) . .
C205 C06B C07B 129.1(10) . .
N22B C06B C07B 109.1(10) . .
C08B C07B C06B 105.9(11) . .
C07B C08B C09B 107.9(12) . .
N22B C09B C10B 126.3(11) . .
N22B C09B C08B 110.6(10) . .
C10B C09B C08B 123.1(12) . .
C09B C10B C11B 126.4(12) . .
C09B C10B C27B 119.7(10) . .
C11B C10B C27B 113.9(12) . .
C10B C11B C12B 129.8(13) . .
C10B C11B N23B 121.5(10) . .
C12B C11B N23B 108.3(12) . .
C13B C12B C11B 111.4(13) . .
C12B C13B C14B 104.2(12) . .
N23B C14B C13B 107.8(10) . .
N23B C14B C215 132.5(9) . .
C13B C14B C215 119.6(10) . .
C214 C215 C216 134.4(11) . .
C214 C215 C233 106.6(10) . .
C216 C215 C233 118.9(9) . .
C216 C215 C14B 118.7(7) . .
C233 C215 C14B 122.2(8) . .
N24 C216 C215 125.5(8) . .
N24 C216 C217 109.1(6) . .
C215 C216 C217 125.4(7) . .
C218 C217 C216 107.9(6) . .
C217 C218 C219 106.9(6) . .
N24 C219 C220 126.1(6) . .
N24 C219 C218 109.3(5) . .
C220 C219 C218 124.6(6) . .
C201 C220 C219 125.1(6) . .
C201 C220 C239 118.2(5) . .
C219 C220 C239 116.6(5) . .
C226 C221 C222 117.8(10) . .
C226 C221 C205 121.5(8) . .
C222 C221 C205 120.5(9) . .
C221 C222 C223 120.1(12) . .
C224 C223 C222 122.8(12) . .
C223 C224 C225 118.9(10) . .
C226 C225 C224 116.8(12) . .
C221 C226 C225 123.5(11) . .
C232 C227 C228 117.5(18) . .
C232 C227 C210 125.4(12) . .
C228 C227 C210 116.9(19) . .
C227 C228 C229 120.7(30) . .
C228 C229 C230 115.4(33) . .
C231 C230 C229 126.1(27) . .
C28B C27B C232 119.0(11) . .
C28B C27B C10B 120.9(11) . .
C232 C27B C10B 120.0(9) . .
C27B C28B C29B 121.6(14) . .
C30B C29B C28B 119.2(15) . .
C29B C30B C231 120.9(13) . .
C231 C232 C227 127.2(8) . .
C231 C232 C27B 120.2(7) . .
C232 C231 C230 111.5(13) . .
C232 C231 C30B 118.4(9) . .
C238 C233 C34B 129.7(10) . .
C238 C233 C234 115.7(11) . .
C238 C233 C215 121.3(7) . .
C34B C233 C215 106.8(9) . .
C234 C233 C215 122.1(9) . .
C238 C233 C34A 99.6(12) . .
C215 C233 C34A 132.1(12) . .
C235 C234 C233 122.1(16) . .
C234 C235 C236 122.3(18) . .
C235 C236 C237 119.4(18) . .
C236 C237 C238 115.1(15) . .
C37B C238 C233 116.7(11) . .
C233 C238 C37A 125.8(28) . .
C233 C238 C237 123.0(10) . .
C35A C34A C233 137.8(22) . .
C36A C35A C34A 112.3(27) . .
C37A C36A C35A 111.3(41) . .
C36A C37A C238 129.0(48) . .
C35B C34B C233 108.6(14) . .
C34B C35B C36B 121.8(18) . .
C37B C36B C35B 123.3(18) . .
C238 C37B C36B 118.0(16) . .
C240 C239 C244 118.3(6) . .
C240 C239 C220 121.3(5) . .
C244 C239 C220 120.3(5) . .
C241 C240 C239 121.1(6) . .
C242 C241 C240 120.5(6) . .
C241 C242 C243 119.9(6) . .
C244 C243 C242 119.9(6) . .
C243 C244 C239 120.2(6) . .
N31 C301 C310 125.8(5) . 2_575
N31 C301 C302 107.3(4) . .
C310 C301 C302 126.9(4) 2_575 .
C303 C302 C301 108.5(4) . .
C302 C303 C304 107.2(5) . .
N31 C304 C305 125.8(4) . .
N31 C304 C303 107.7(4) . .
C305 C304 C303 126.5(5) . .
C306 C305 C304 125.0(5) . .
C306 C305 C311 117.3(4) . .
C304 C305 C311 117.7(4) . .
N32 C306 C305 126.9(4) . .
N32 C306 C307 109.6(4) . .
C305 C306 C307 123.5(5) . .
C308 C307 C306 106.4(5) . .
C307 C308 C309 108.2(5) . .
N32 C309 C310 126.2(4) . .
N32 C309 C308 109.1(4) . .
C310 C309 C308 124.7(5) . .
C301 C310 C309 126.4(4) 2_575 .
C301 C310 C316 117.0(4) 2_575 .
C309 C310 C316 116.6(4) . .
C315 C311 C312 117.2(5) . .
C315 C311 C305 121.6(5) . .
C312 C311 C305 121.0(5) . .
C313 C312 C311 119.5(5) . .
N33 C313 C312 123.2(5) . .
N33 C314 C315 123.4(5) . .
C311 C315 C314 119.7(5) . .
C317 C316 C320 117.6(4) . .
C317 C316 C310 121.1(5) . .
C320 C316 C310 121.3(5) . .
C316 C317 C318 119.5(5) . .
N34 C318 C317 123.1(5) . .
N34 C319 C320 123.5(5) . .
C319 C320 C316 119.2(5) . .
C417 C411 C412 123.5(6) . .
C417 C411 C416 116.4(6) . .
C412 C411 C416 120.0 . .
C413 C412 C411 120.0 . .
C412 C413 C414 120.0 . .
C415 C414 C413 120.0 . .
C416 C415 C414 120.0 . .
C415 C416 C411 120.0 . .
N41 C417 C411 167.1(13) . .
C422 C421 C426 120.0 . .
C422 C421 C427 122.7(29) . .
C426 C421 C427 117.3(29) . .
C421 C422 C423 120.0 . .
C424 C423 C422 120.0 . .
C425 C424 C423 120.0 . .
C424 C425 C426 120.0 . .
C425 C426 C421 120.0 . .
N42 C427 C421 168.5(42) . .
C437 C431 C432 119.0(29) . .
C437 C431 C436 121.0(29) . .
C432 C431 C436 120.0 . .
C433 C432 C431 120.0 . .
C434 C433 C432 120.0 . .
C433 C434 C435 120.0 . .
C436 C435 C434 120.0 . .
C435 C436 C431 120.0 . .
N43 C437 C431 159.5(67) . .
C2 C1 C7 114.9(8) . .
C2 C1 C6 119.5(8) . .
C7 C1 C6 112.9(7) . .
C3 C2 C1 118.3(8) . .
C3 C2 C10 105.8(8) . .
C1 C2 C10 124.5(8) . .
C3 C2 C9A 135.4(11) . .
C1 C2 C9A 93.9(10) . .
C2 C3 C4 123.4(9) . .
C2 C3 C12 108.6(8) . .
C4 C3 C12 116.2(9) . .
C5 C4 C3 119.3(8) . .
C5 C4 C14A 136.8(10) . .
C3 C4 C14A 91.8(10) . .
C5 C4 C15 105.2(8) . .
C3 C4 C15 123.8(9) . .
C4 C5 C6 121.2(7) . .
C4 C5 C17 111.8(8) . .
C6 C5 C17 115.3(7) . .
C5 C6 C20 125.7(7) . .
C5 C6 C1 118.2(7) . .
C20 C6 C1 103.2(7) . .
C5 C6 C20A 92.5(9) . .
C1 C6 C20A 133.4(9) . .
C8 C7 C1 117.5(10) . .
C8 C7 C21 123.4(8) . .
C1 C7 C21 107.8(7) . .
C9 C8 C7 129.1(10) . .
C9 C8 C24 100.9(10) . .
C7 C8 C24 117.4(11) . .
C7 C8 C9A 93.5(10) . .
C24 C8 C9A 133.9(12) . .
C12 C11 C28 117.9(10) . .
C12 C11 C10A 141.5(11) . .
C28 C11 C10A 89.2(10) . .
C12 C11 C10 108.7(8) . .
C28 C11 C10 122.1(9) . .
C13 C12 C11 127.0(10) . .
C13 C12 C3 112.6(10) . .
C11 C12 C3 107.9(8) . .
C12 C13 C30 120.0(10) . .
C12 C13 C14 132.5(11) . .
C30 C13 C14 95.4(10) . .
C12 C13 C14A 94.2(11) . .
C30 C13 C14A 133.8(11) . .
C34 C16 C17 118.2(9) . .
C34 C16 C15A 91.9(11) . .
C17 C16 C15A 137.4(11) . .
C34 C16 C15 126.3(9) . .
C17 C16 C15 103.1(8) . .
C18 C17 C16 122.5(7) . .
C18 C17 C5 115.4(8) . .
C16 C17 C5 110.0(8) . .
C17 C18 C19 128.7(7) . .
C17 C18 C36 118.3(8) . .
C19 C18 C36 101.7(8) . .
C17 C18 C20A 93.0(8) . .
C36 C18 C20A 133.7(10) . .
C22 C21 C19A 89.9(11) . .
C22 C21 C7 117.0(10) . .
C19A C21 C7 139.6(11) . .
C22 C21 C20 129.0(9) . .
C7 C21 C20 101.9(7) . .
C21 C22 C23 124.3(11) . .
C21 C22 C39 115.6(12) . .
C23 C22 C39 105.2(12) . .
C22 C23 C41 106.0(11) . .
C22 C23 C24 116.4(11) . .
C41 C23 C24 129.5(10) . .
C22 C23 C42A 143.5(12) . .
C24 C23 C42A 88.3(10) . .
C8 C24 C25 114.4(14) . .
C8 C24 C23 121.2(10) . .
C25 C24 C23 112.0(11) . .
C43 C25 C24 118.4(12) . .
C43 C25 C26 124.7(10) . .
C24 C25 C26 104.5(10) . .
C27 C26 C9 134.6(13) . .
C27 C26 C25 114.8(9) . .
C9 C26 C25 101.4(11) . .
C27 C26 C10A 92.9(13) . .
C25 C26 C10A 141.8(12) . .
C26 C27 C45 125.9(11) . .
C26 C27 C28 113.9(9) . .
C45 C27 C28 107.6(10) . .
C11 C28 C29 123.0(10) . .
C11 C28 C27 116.3(10) . .
C29 C28 C27 108.6(9) . .
C28 C29 C46 104.9(10) . .
C28 C29 C47A 146.5(12) . .
C28 C29 C30 119.1(9) . .
C46 C29 C30 123.7(9) . .
C47A C29 C30 77.8(11) . .
C13 C30 C31 117.6(14) . .
C13 C30 C29 112.9(8) . .
C31 C30 C29 115.1(13) . .
C48 C31 C32 129.7(13) . .
C48 C31 C30 119.4(16) . .
C32 C31 C30 101.3(14) . .
C31 C32 C14 111.1(13) . .
C31 C32 C33 112.9(11) . .
C14 C32 C33 124.1(10) . .
C31 C32 C15A 145.2(13) . .
C33 C32 C15A 88.3(10) . .
C50 C33 C34 112.8(10) . .
C50 C33 C32 121.5(8) . .
C34 C33 C32 112.4(10) . .
C16 C34 C35 119.3(9) . .
C16 C34 C33 120.9(10) . .
C35 C34 C33 108.6(9) . .
C36 C35 C34 124.4(8) . .
C36 C35 C51 122.8(10) . .
C34 C35 C51 101.8(8) . .
C36 C35 C52A 82.3(10) . .
C34 C35 C52A 139.3(10) . .
C35 C36 C37 119.9(9) . .
C35 C36 C18 117.3(9) . .
C37 C36 C18 110.2(9) . .
C53 C37 C38 122.5(9) . .
C53 C37 C36 118.1(9) . .
C38 C37 C36 108.1(8) . .
C37 C38 C19 106.2(9) . .
C37 C38 C39 117.7(8) . .
C19 C38 C39 124.3(9) . .
C37 C38 C19A 144.8(11) . .
C39 C38 C19A 83.0(10) . .
C22 C39 C38 117.7(11) . .
C22 C39 C40 113.6(12) . .
C38 C39 C40 118.1(8) . .
C54 C40 C41 134.8(11) . .
C54 C40 C39 117.3(9) . .
C41 C40 C39 98.3(10) . .
C54 C40 C41A 92.6(10) . .
C39 C40 C41A 135.8(10) . .
C25 C43 C44 116.3(10) . .
C25 C43 C42A 92.3(11) . .
C44 C43 C42A 136.9(10) . .
C25 C43 C42 127.7(9) . .
C44 C43 C42 103.3(7) . .
C45 C44 C43 121.8(7) . .
C45 C44 C57 115.6(8) . .
C43 C44 C57 110.3(7) . .
C44 C45 C46 127.5(8) . .
C44 C45 C27 116.1(9) . .
C46 C45 C27 105.4(9) . .
C44 C45 C46A 95.2(8) . .
C27 C45 C46A 134.7(10) . .
C31 C48 C47A 84.8(12) . .
C31 C48 C49 116.4(11) . .
C47A C48 C49 142.9(12) . .
C31 C48 C47 125.6(11) . .
C49 C48 C47 105.0(8) . .
C50 C49 C59 119.0(9) . .
C50 C49 C48 121.9(8) . .
C59 C49 C48 106.2(8) . .
C49 C50 C51 129.7(9) . .
C49 C50 C33 117.3(8) . .
C51 C50 C33 101.6(8) . .
C49 C50 C51A 94.8(9) . .
C33 C50 C51A 134.4(9) . .
C37 C53 C54 120.9(8) . .
C37 C53 C52 121.8(8) . .
C54 C53 C52 105.2(8) . .
C37 C53 C52A 84.0(9) . .
C54 C53 C52A 139.8(10) . .
C40 C54 C53 123.6(9) . .
C40 C54 C55 113.2(8) . .
C53 C54 C55 110.7(8) . .
C60 C55 C56 126.9(10) . .
C60 C55 C54 106.2(7) . .
C56 C55 C54 114.0(9) . .
C55 C56 C57 117.8(9) . .
C55 C56 C41A 92.8(9) . .
C57 C56 C41A 135.0(9) . .
C55 C56 C42 124.4(9) . .
C57 C56 C42 106.1(7) . .
C56 C57 C58 122.1(7) . .
C56 C57 C44 110.7(8) . .
C58 C57 C44 115.0(7) . .
C47 C58 C57 125.8(7) . .
C47 C58 C59 107.5(8) . .
C57 C58 C59 116.1(7) . .
C57 C58 C46A 95.3(9) . .
C59 C58 C46A 135.6(10) . .
C49 C59 C58 113.3(8) . .
C49 C59 C60 110.8(8) . .
C58 C59 C60 123.1(8) . .
C55 C60 C59 113.5(8) . .
C55 C60 C52 106.7(8) . .
C59 C60 C52 127.9(8) . .
C55 C60 C51A 136.4(10) . .
C59 C60 C51A 96.4(9) . .
C10 C9 C8 117.9(9) . .
C10 C9 C26 109.9(9) . .
C8 C9 C26 118.2(10) . .
C9 C10 C11 123.1(8) . .
C9 C10 C2 115.8(8) . .
C11 C10 C2 109.0(8) . .
C15 C14 C32 121.6(10) . .
C15 C14 C13 113.2(10) . .
C32 C14 C13 113.8(10) . .
C14 C15 C4 121.1(9) . .
C14 C15 C16 114.5(9) . .
C4 C15 C16 109.7(8) . .
C20 C19 C18 116.1(9) . .
C20 C19 C38 117.0(9) . .
C18 C19 C38 113.5(8) . .
C19 C20 C6 118.5(9) . .
C19 C20 C21 116.2(8) . .
C6 C20 C21 114.0(7) . .
C42 C41 C40 110.7(10) . .
C42 C41 C23 116.5(10) . .
C40 C41 C23 115.5(10) . .
C41 C42 C56 122.9(9) . .
C41 C42 C43 115.6(9) . .
C56 C42 C43 109.4(8) . .
C47 C46 C45 118.4(9) . .
C47 C46 C29 115.4(9) . .
C45 C46 C29 113.3(9) . .
C46 C47 C58 117.7(9) . .
C46 C47 C48 120.5(9) . .
C58 C47 C48 107.9(8) . .
C52 C51 C50 117.0(9) . .
C52 C51 C35 116.3(9) . .
C50 C51 C35 114.9(8) . .
C51 C52 C53 121.1(8) . .
C51 C52 C60 115.1(8) . .
C53 C52 C60 111.0(8) . .
C10A C9A C2 113.7(16) . .
C10A C9A C8 115.7(15) . .
C2 C9A C8 119.2(13) . .
C9A C10A C11 111.0(15) . .
C9A C10A C26 107.1(14) . .
C11 C10A C26 124.2(14) . .
C15A C14A C4 113.4(14) . .
C15A C14A C13 108.4(13) . .
C4 C14A C13 123.0(13) . .
C14A C15A C16 109.0(14) . .
C14A C15A C32 110.3(14) . .
C16 C15A C32 123.6(14) . .
C20A C19A C21 108.3(15) . .
C20A C19A C38 105.4(14) . .
C21 C19A C38 131.2(15) . .
C19A C20A C6 114.3(14) . .
C19A C20A C18 113.6(14) . .
C6 C20A C18 123.4(13) . .
C42A C41A C56 114.7(13) . .
C42A C41A C40 108.1(12) . .
C56 C41A C40 126.3(12) . .
C41A C42A C43 109.1(14) . .
C41A C42A C23 110.3(13) . .
C43 C42A C23 127.3(14) . .
C47A C46A C58 112.3(14) . .
C47A C46A C45 115.8(14) . .
C58 C46A C45 118.0(13) . .
C46A C47A C48 105.7(14) . .
C46A C47A C29 101.7(14) . .
C48 C47A C29 139.1(16) . .
C52A C51A C50 114.4(13) . .
C52A C51A C60 115.3(13) . .
C50 C51A C60 118.4(11) . .
C51A C52A C53 107.8(14) . .
C51A C52A C35 107.2(13) . .
C53 C52A C35 133.0(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N13 2.053(4) .
Zn1 N12 2.063(4) .
Zn1 N11 2.071(4) .
Zn1 N14 2.091(4) .
Zn1 N33 2.214(4) .
N11 C104 1.368(6) .
N11 C101 1.380(6) .
N12 C106 1.370(7) .
N12 C109 1.386(6) .
N13 C111 1.367(6) .
N13 C114 1.368(7) .
N14 C119 1.372(6) .
N14 C116 1.373(7) .
N31 C304 1.366(6) .
N31 C301 1.372(6) .
N32 C306 1.362(6) .
N32 C309 1.369(6) .
N33 C314 1.340(6) .
N33 C313 1.351(7) .
N34 C318 1.332(7) .
N34 C319 1.333(7) .
N34 Zn2 2.129(4) .
C101 C120 1.398(7) .
C101 C102 1.433(7) .
C102 C103 1.348(7) .
C103 C104 1.442(7) .
C104 C105 1.419(7) .
C105 C106 1.397(7) .
C105 C121 1.499(8) .
C106 C107 1.444(7) .
C107 C108 1.337(8) .
C108 C109 1.451(8) .
C109 C110 1.385(7) .
C110 C111 1.384(7) .
C110 C127 1.494(8) .
C111 C112 1.457(8) .
C112 C113 1.356(8) .
C113 C114 1.456(8) .
C114 C115 1.396(8) .
C115 C116 1.395(8) .
C115 C133 1.501(8) .
C116 C117 1.432(7) .
C117 C118 1.349(8) .
C118 C119 1.447(7) .
C119 C120 1.395(7) .
C120 C139 1.486(7) .
C121 C126 1.394(7) .
C121 C122 1.398(7) .
C122 C123 1.385(8) .
C123 C124 1.390(8) .
C124 C125 1.370(8) .
C125 C126 1.374(8) .
C127 C128 1.383(9) .
C127 C132 1.395(9) .
C128 C129 1.399(9) .
C129 C130 1.358(10) .
C130 C131 1.358(10) .
C131 C132 1.426(9) .
C133 C134 1.366(8) .
C133 C138 1.380(9) .
C134 C135 1.393(9) .
C135 C136 1.357(11) .
C136 C137 1.325(11) .
C137 C138 1.421(10) .
C139 C140 1.374(8) .
C139 C144 1.401(8) .
C140 C141 1.379(8) .
C141 C142 1.382(9) .
C142 C143 1.388(9) .
C143 C144 1.381(8) .
Zn2 N22A 1.828(13) .
Zn2 N23B 1.978(10) .
Zn2 N21 2.048(5) .
Zn2 N24 2.068(6) .
Zn2 N23A 2.197(11) .
Zn2 N22B 2.202(9) .
N21 C201 1.378(7) .
N21 C204 1.390(8) .
N24 C219 1.357(7) .
N24 C216 1.373(8) .
C201 C220 1.383(8) .
C201 C202 1.442(8) .
C202 C203 1.350(8) .
C203 C204 1.418(9) .
C204 C205 1.401(9) .
C205 C06B 1.256(12) .
C205 C221 1.470(11) .
C205 C206 1.70(2) .
N22A C206 1.34(2) .
N22A C209 1.40(2) .
N23A C211 1.30(2) .
N23A C214 1.45(2) .
C206 C207 1.45(2) .
C207 C208 1.37(2) .
C208 C209 1.42(2) .
C209 C210 1.30(2) .
C210 C211 1.45(2) .
C210 C227 1.46(2) .
C211 C212 1.38(2) .
C212 C213 1.40(2) .
C213 C214 1.45(2) .
C214 C215 1.087(14) .
N22B C09B 1.341(14) .
N22B C06B 1.392(12) .
N23B C11B 1.400(15) .
N23B C14B 1.411(13) .
C06B C07B 1.45(2) .
C07B C08B 1.35(2) .
C08B C09B 1.42(2) .
C09B C10B 1.36(2) .
C10B C11B 1.383(14) .
C10B C27B 1.46(2) .
C11B C12B 1.40(2) .
C12B C13B 1.39(2) .
C13B C14B 1.50(2) .
C14B C215 1.639(14) .
C215 C216 1.400(9) .
C215 C233 1.450(11) .
C216 C217 1.415(9) .
C217 C218 1.340(9) .
C218 C219 1.433(8) .
C219 C220 1.405(8) .
C220 C239 1.481(8) .
C221 C226 1.342(11) .
C221 C222 1.352(11) .
C222 C223 1.362(13) .
C223 C224 1.320(14) .
C224 C225 1.40(2) .
C225 C226 1.382(14) .
C227 C232 1.40(2) .
C227 C228 1.42(3) .
C228 C229 1.43(4) .
C229 C230 1.46(4) .
C230 C231 1.41(3) .
C27B C28B 1.37(2) .
C27B C232 1.427(12) .
C28B C29B 1.40(2) .
C29B C30B 1.37(2) .
C30B C231 1.428(14) .
C232 C231 1.393(9) .
C233 C238 1.376(10) .
C233 C34B 1.421(15) .
C233 C234 1.44(2) .
C233 C34A 1.50(2) .
C234 C235 1.38(2) .
C235 C236 1.40(2) .
C236 C237 1.42(2) .
C237 C238 1.54(2) .
C238 C37B 1.318(15) .
C238 C37A 1.42(2) .
C34A C35A 1.44(2) .
C35A C36A 1.42(2) .
C36A C37A 1.41(2) .
C34B C35B 1.38(2) .
C35B C36B 1.39(2) .
C36B C37B 1.39(2) .
C239 C240 1.384(8) .
C239 C244 1.392(8) .
C240 C241 1.367(9) .
C241 C242 1.356(9) .
C242 C243 1.389(8) .
C243 C244 1.378(8) .
C301 C310 1.399(7) 2_575
C301 C302 1.419(7) .
C302 C303 1.358(7) .
C303 C304 1.430(7) .
C304 C305 1.398(7) .
C305 C306 1.389(7) .
C305 C311 1.501(7) .
C306 C307 1.462(7) .
C307 C308 1.326(7) .
C308 C309 1.447(7) .
C309 C310 1.400(7) .
C310 C301 1.399(7) 2_575
C310 C316 1.496(6) .
C311 C315 1.383(7) .
C311 C312 1.398(7) .
C312 C313 1.379(7) .
C314 C315 1.383(7) .
C316 C317 1.375(7) .
C316 C320 1.387(7) .
C317 C318 1.380(7) .
C319 C320 1.371(7) .
C411 C417 1.356(13) .
C411 C412 1.39 .
C411 C416 1.39 .
C412 C413 1.39 .
C413 C414 1.39 .
C414 C415 1.39 .
C415 C416 1.39 .
C417 N41 1.209(13) .
C421 C422 1.39 .
C421 C426 1.39 .
C421 C427 1.39(3) .
C422 C423 1.39 .
C423 C424 1.39 .
C424 C425 1.39 .
C425 C426 1.39 .
C427 N42 1.05(4) .
C431 C437 1.31(4) .
C431 C432 1.39 .
C431 C436 1.39 .
C432 C433 1.39 .
C433 C434 1.39 .
C434 C435 1.39 .
C435 C436 1.39 .
C437 N43 0.86(5) .
C1 C2 1.410(11) .
C1 C7 1.424(10) .
C1 C6 1.440(10) .
C2 C3 1.373(11) .
C2 C10 1.512(11) .
C2 C9A 1.53(2) .
C3 C4 1.380(11) .
C3 C12 1.572(11) .
C4 C5 1.363(10) .
C4 C14A 1.489(15) .
C4 C15 1.500(12) .
C5 C6 1.415(10) .
C5 C17 1.482(10) .
C6 C20 1.419(10) .
C6 C20A 1.49(2) .
C7 C8 1.373(11) .
C7 C21 1.493(11) .
C8 C9 1.364(11) .
C8 C24 1.402(15) .
C8 C9A 1.55(2) .
C11 C12 1.348(11) .
C11 C28 1.355(11) .
C11 C10A 1.46(2) .
C11 C10 1.464(11) .
C12 C13 1.329(12) .
C13 C30 1.46(2) .
C13 C14 1.474(12) .
C13 C14A 1.57(2) .
C16 C34 1.368(11) .
C16 C17 1.421(12) .
C16 C15A 1.49(2) .
C16 C15 1.527(12) .
C17 C18 1.372(11) .
C18 C19 1.414(11) .
C18 C36 1.466(11) .
C18 C20A 1.54(2) .
C21 C22 1.332(14) .
C21 C19A 1.44(2) .
C21 C20 1.495(11) .
C22 C23 1.409(14) .
C22 C39 1.440(13) .
C23 C41 1.420(13) .
C23 C24 1.50(2) .
C23 C42A 1.53(2) .
C24 C25 1.463(13) .
C25 C43 1.349(12) .
C25 C26 1.48(2) .
C26 C27 1.254(15) .
C26 C9 1.452(11) .
C26 C10A 1.54(2) .
C27 C45 1.474(11) .
C27 C28 1.541(14) .
C28 C29 1.386(13) .
C29 C46 1.526(12) .
C29 C47A 1.54(2) .
C29 C30 1.54(2) .
C30 C31 1.499(14) .
C31 C48 1.32(2) .
C31 C32 1.35(2) .
C32 C14 1.451(13) .
C32 C33 1.528(15) .
C32 C15A 1.60(2) .
C33 C50 1.411(13) .
C33 C34 1.432(11) .
C34 C35 1.408(12) .
C35 C36 1.335(12) .
C35 C51 1.490(11) .
C35 C52A 1.54(2) .
C36 C37 1.463(12) .
C37 C53 1.347(10) .
C37 C38 1.372(11) .
C38 C19 1.453(11) .
C38 C39 1.455(13) .
C38 C19A 1.52(2) .
C39 C40 1.473(14) .
C40 C54 1.347(12) .
C40 C41 1.418(12) .
C40 C41A 1.549(15) .
C43 C44 1.424(11) .
C43 C42A 1.45(2) .
C43 C42 1.536(12) .
C44 C45 1.372(10) .
C44 C57 1.481(10) .
C45 C46 1.380(11) .
C45 C46A 1.59(2) .
C48 C47A 1.46(2) .
C48 C49 1.477(12) .
C48 C47 1.562(12) .
C49 C50 1.386(10) .
C49 C59 1.423(11) .
C50 C51 1.390(11) .
C50 C51A 1.52(2) .
C53 C54 1.350(10) .
C53 C52 1.467(11) .
C53 C52A 1.47(2) .
C54 C55 1.591(12) .
C55 C60 1.360(12) .
C55 C56 1.374(10) .
C56 C57 1.386(10) .
C56 C41A 1.454(15) .
C56 C42 1.486(11) .
C57 C58 1.412(10) .
C58 C47 1.405(11) .
C58 C59 1.425(10) .
C58 C46A 1.53(2) .
C59 C60 1.453(11) .
C60 C52 1.504(11) .
C60 C51A 1.529(15) .
C9 C10 1.353(11) .
C14 C15 1.331(12) .
C19 C20 1.373(12) .
C41 C42 1.370(12) .
C46 C47 1.362(12) .
C51 C52 1.345(12) .
C9A C10A 1.29(2) .
C14A C15A 1.40(2) .
C19A C20A 1.38(2) .
C41A C42A 1.38(2) .
C46A C47A 1.42(2) .
C51A C52A 1.34(2) .
