#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/61/1506153.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_1506153
loop_
_publ_author_name
'Yen, Wei-Nan'
'Lo, Shang-Shih'
'Kuo, Ming-Cheng'
'Mai, Chi-Lun'
'Lee, Gene-Hsiang'
'Peng, Shie-Ming'
'Yeh, Chen-Yu'
_publ_section_title
;
 Synthesis, structure, and optical and electrochemical properties of
 star-shaped porphyrin-triarylamine conjugates.
;
_journal_issue                   19
_journal_name_full               'Organic letters'
_journal_page_first              4239
_journal_page_last               4242
_journal_paper_doi               10.1021/ol061478w
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C110 H86 N8 O Zn'
_chemical_formula_weight         1601.24
_chemical_name_systematic
; 
 ? 
;
_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-97
_cell_angle_alpha                91.146(1)
_cell_angle_beta                 114.327(1)
_cell_angle_gamma                89.589(1)
_cell_formula_units_Z            2
_cell_length_a                   10.7956(3)
_cell_length_b                   20.8712(5)
_cell_length_c                   22.6826(6)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.00
_cell_volume                     4656.1(2)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω 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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            59144
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.0041(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1047
_refine_ls_number_reflns         16327
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1488P)²+3.8037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2235
_refine_ls_wR_factor_ref         0.2548
_reflns_number_gt                10586
_reflns_number_total             16327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol061478wsi20060811_063908.cif
_cod_data_source_block           ic11748
_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:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1506153
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_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 0.50468(4) 0.98362(2) 0.88823(2) 0.03288(19) Uani 1 1 d . . .
O1 O 0.6118(3) 0.92007(13) 0.84766(14) 0.0391(7) Uani 1 1 d . . .
N1 N 0.4956(3) 1.05942(15) 0.83046(16) 0.0321(8) Uani 1 1 d . . .
N2 N 0.3118(3) 0.95713(16) 0.82470(17) 0.0349(8) Uani 1 1 d . . .
N3 N 0.4941(3) 0.91962(15) 0.95382(16) 0.0318(8) Uani 1 1 d . . .
N4 N 0.6804(3) 1.02071(15) 0.95884(16) 0.0322(8) Uani 1 1 d . . .
N5 N -0.3360(4) 1.1392(2) 0.3915(2) 0.0676(13) Uani 1 1 d . C .
N6 N 1.2236(7) 1.3680(3) 0.8372(4) 0.0302(16) Uiso 0.50 1 d P A 1
N6' N 1.2472(7) 1.3803(3) 0.8672(4) 0.0360(18) Uiso 0.50 1 d P A 2
N7 N 1.2773(4) 0.7949(2) 1.3872(2) 0.0647(12) Uani 1 1 d . . .
N8 N -0.3013(7) 0.6023(3) 0.8639(3) 0.0389(16) Uiso 0.50 1 d P B 1
N8' N -0.2510(8) 0.6019(4) 0.9258(4) 0.0493(19) Uiso 0.50 1 d P B 2
C1 C 0.2340(4) 0.90888(19) 0.8323(2) 0.0355(10) Uani 1 1 d . . .
C2 C 0.1052(4) 0.9058(2) 0.7770(2) 0.0454(11) Uani 1 1 d . . .
H2A H 0.0334 0.8766 0.7703 0.054 Uiso 1 1 calc R . .
C3 C 0.1056(4) 0.9522(2) 0.7365(2) 0.0447(11) Uani 1 1 d . . .
H3A H 0.0340 0.9619 0.6960 0.054 Uiso 1 1 calc R . .
C4 C 0.2349(4) 0.9842(2) 0.7663(2) 0.0367(10) Uani 1 1 d . . .
C5 C 0.2751(4) 1.0359(2) 0.7392(2) 0.0383(10) Uani 1 1 d . . .
C6 C 0.3970(4) 1.0709(2) 0.7700(2) 0.0370(10) Uani 1 1 d . . .
C7 C 0.4364(4) 1.1243(2) 0.7420(2) 0.0422(11) Uani 1 1 d . . .
H7A H 0.3861 1.1417 0.7006 0.051 Uiso 1 1 calc R . .
C8 C 0.5587(4) 1.1446(2) 0.7862(2) 0.0415(11) Uani 1 1 d . . .
H8A H 0.6104 1.1793 0.7816 0.050 Uiso 1 1 calc R . .
C9 C 0.5959(4) 1.10407(19) 0.8411(2) 0.0358(10) Uani 1 1 d . . .
C10 C 0.7182(4) 1.10891(18) 0.8975(2) 0.0354(10) Uani 1 1 d . . .
C11 C 0.7570(4) 1.06974(18) 0.9523(2) 0.0329(9) Uani 1 1 d . . .
C12 C 0.8832(4) 1.0752(2) 1.0083(2) 0.0380(10) Uani 1 1 d . . .
H12D H 0.9536 1.1054 1.0154 0.046 Uiso 1 1 calc R . .
C13 C 0.8824(4) 1.0290(2) 1.0490(2) 0.0380(10) Uani 1 1 d . . .
H13A H 0.9523 1.0205 1.0904 0.046 Uiso 1 1 calc R . .
C14 C 0.7559(4) 0.99526(18) 1.0180(2) 0.0333(9) Uani 1 1 d . . .
C15 C 0.7155(4) 0.94244(19) 1.0446(2) 0.0339(9) Uani 1 1 d . . .
C16 C 0.5924(4) 0.90797(18) 1.0142(2) 0.0335(9) Uani 1 1 d . . .
C17 C 0.5537(4) 0.85498(19) 1.0421(2) 0.0378(10) Uani 1 1 d . . .
H17A H 0.6042 0.8378 1.0837 0.045 Uiso 1 1 calc R . .
C18 C 0.4320(4) 0.8341(2) 0.9981(2) 0.0401(10) Uani 1 1 d . . .
H18A H 0.3807 0.7993 1.0029 0.048 Uiso 1 1 calc R . .
C19 C 0.3946(4) 0.87443(18) 0.9427(2) 0.0334(9) Uani 1 1 d . . .
C20 C 0.2740(4) 0.86859(19) 0.8859(2) 0.0358(10) Uani 1 1 d . . .
C21 C 0.1838(4) 1.0544(2) 0.6756(2) 0.0436(11) Uani 1 1 d . . .
C22 C 0.1024(5) 1.0690(2) 0.6230(2) 0.0466(11) Uani 1 1 d . . .
C23 C -0.0029(5) 1.0860(2) 0.5625(2) 0.0490(12) Uani 1 1 d . . .
C24 C -0.0094(5) 1.1460(2) 0.5345(2) 0.0590(14) Uani 1 1 d . . .
H24A H 0.0624 1.1757 0.5553 0.071 Uiso 1 1 calc R . .
C25 C -0.1153(6) 1.1630(3) 0.4786(2) 0.0627(14) Uani 1 1 d . . .
H25A H -0.1161 1.2042 0.4613 0.075 Uiso 1 1 calc R . .
C26 C -0.2222(5) 1.1207(3) 0.4466(2) 0.0558(13) Uani 1 1 d . . .
C27 C -0.2161(5) 1.0599(3) 0.4714(3) 0.0630(15) Uani 1 1 d . . .
H27A H -0.2861 1.0297 0.4494 0.076 Uiso 1 1 calc R . .
C28 C -0.1073(5) 1.0432(3) 0.5285(2) 0.0589(14) Uani 1 1 d . . .
H28A H -0.1044 1.0014 0.5447 0.071 Uiso 1 1 calc R . .
C29 C -0.4569(5) 1.1009(3) 0.3684(3) 0.0620(15) Uani 1 1 d . . .
C30 C -0.5505(6) 1.1084(3) 0.3960(3) 0.0752(17) Uani 1 1 d . . .
H30A H -0.5330 1.1378 0.4310 0.090 Uiso 1 1 calc R . .
C31 C -0.6696(6) 1.0725(3) 0.3716(3) 0.0785(18) Uani 1 1 d . . .
H31A H -0.7336 1.0777 0.3902 0.094 Uiso 1 1 calc R . .
C32 C -0.6962(6) 1.0298(3) 0.3215(3) 0.0660(15) Uani 1 1 d . . .
H32A H -0.7781 1.0055 0.3051 0.079 Uiso 1 1 calc R . .
C33 C -0.6025(6) 1.0222(3) 0.2947(3) 0.0692(16) Uani 1 1 d . . .
H33A H -0.6196 0.9923 0.2601 0.083 Uiso 1 1 calc R . .
C34 C -0.4844(6) 1.0579(3) 0.3182(3) 0.0657(15) Uani 1 1 d . . .
H34A H -0.4212 1.0526 0.2992 0.079 Uiso 1 1 calc R . .
C35 C -0.3347(7) 1.1923(3) 0.3537(3) 0.0731(17) Uani 1 1 d . . .
C36 C -0.4015(13) 1.2457(6) 0.3388(6) 0.060(3) Uiso 0.50 1 d P C 1
H36A H -0.4614 1.2528 0.3594 0.072 Uiso 0.50 1 calc PR C 1
C37 C -0.4006(15) 1.2965(6) 0.2961(7) 0.056(4) Uiso 0.50 1 d P C 1
H37A H -0.4598 1.3324 0.2870 0.067 Uiso 0.50 1 calc PR C 1
C38 C -0.3050(15) 1.2883(7) 0.2694(7) 0.074(4) Uiso 0.50 1 d P C 1
H38A H -0.2978 1.3201 0.2417 0.088 Uiso 0.50 1 calc PR C 1
C39 C -0.2204(14) 1.2349(6) 0.2823(6) 0.068(3) Uiso 0.50 1 d P C 1
H39A H -0.1578 1.2308 0.2628 0.081 Uiso 0.50 1 calc PR C 1
C40 C -0.2267(15) 1.1880(7) 0.3229(7) 0.062(4) Uiso 0.50 1 d P C 1
H40A H -0.1657 1.1528 0.3326 0.075 Uiso 0.50 1 calc PR C 1
C36' C -0.4505(14) 1.2350(6) 0.3489(6) 0.068(3) Uiso 0.50 1 d P C 2
H36B H -0.5107 1.2254 0.3685 0.082 Uiso 0.50 1 calc PR C 2
C37' C -0.4623(17) 1.2908(7) 0.3125(7) 0.090(4) Uiso 0.50 1 d P C 2
H37B H -0.5272 1.3235 0.3080 0.108 Uiso 0.50 1 calc PR C 2
C38' C -0.367(2) 1.2938(9) 0.2828(10) 0.092(6) Uiso 0.50 1 d P C 2
H38B H -0.3734 1.3302 0.2572 0.110 Uiso 0.50 1 calc PR C 2
C39' C -0.2779(19) 1.2540(9) 0.2870(8) 0.095(5) Uiso 0.50 1 d P C 2
H39B H -0.2188 1.2597 0.2660 0.114 Uiso 0.50 1 calc PR C 2
C40' C -0.2690(18) 1.1991(8) 0.3255(8) 0.075(5) Uiso 0.50 1 d P C 2
H40B H -0.2052 1.1666 0.3277 0.089 Uiso 0.50 1 calc PR C 2
C41 C 0.8120(4) 1.15806(19) 0.8987(2) 0.0373(10) Uani 1 1 d . . .
C42 C 0.8889(4) 1.1976(2) 0.8962(2) 0.0425(11) Uani 1 1 d . . .
C43 C 0.9777(5) 1.2444(2) 0.8881(3) 0.0466(12) Uani 1 1 d . A .
C44 C 1.1157(5) 1.2478(2) 0.9282(2) 0.0452(11) Uani 1 1 d . . .
H44A H 1.1530 1.2196 0.9636 0.054 Uiso 1 1 calc R . .
C45 C 1.1995(5) 1.2914(2) 0.9175(3) 0.0504(12) Uani 1 1 d . A .
H45A H 1.2928 1.2940 0.9464 0.061 Uiso 1 1 calc R . .
C46 C 1.1481(5) 1.3312(2) 0.8649(3) 0.0687(17) Uani 1 1 d . . .
C47 C 1.0116(6) 1.3286(3) 0.8244(4) 0.114(3) Uani 1 1 d . A .
H47A H 0.9753 1.3558 0.7882 0.136 Uiso 1 1 calc R . .
C48 C 0.9270(5) 1.2858(3) 0.8368(4) 0.086(2) Uani 1 1 d . . .
H48A H 0.8326 1.2850 0.8094 0.103 Uiso 1 1 calc R A .
C49 C 1.3720(4) 1.3582(2) 0.8662(2) 0.0465(12) Uani 1 1 d . . .
C50 C 1.4687(5) 1.4062(2) 0.8855(3) 0.0541(13) Uani 1 1 d . A .
H50A H 1.4434 1.4492 0.8892 0.065 Uiso 1 1 calc R . .
C51 C 1.6016(5) 1.3912(2) 0.8993(3) 0.0704(17) Uani 1 1 d . . .
H51A H 1.6676 1.4245 0.9117 0.084 Uiso 1 1 calc R A .
C52 C 1.6414(5) 1.3292(3) 0.8955(3) 0.0765(19) Uani 1 1 d . A .
H52A H 1.7341 1.3196 0.9059 0.092 Uiso 1 1 calc R . .
C53 C 1.5460(5) 1.2817(2) 0.8767(3) 0.0539(13) Uani 1 1 d . . .
H53A H 1.5728 1.2385 0.8747 0.065 Uiso 1 1 calc R A .
C54 C 1.4116(5) 1.2958(2) 0.8605(2) 0.0485(12) Uani 1 1 d . A .
H54A H 1.3453 1.2627 0.8452 0.058 Uiso 1 1 calc R . .
C55 C 1.1696(9) 1.4192(4) 0.7944(4) 0.043(2) Uiso 0.50 1 d P A 1
C56 C 1.0773(9) 1.4593(4) 0.7986(4) 0.042(2) Uiso 0.50 1 d P A 1
H56A H 1.0463 1.4538 0.8318 0.050 Uiso 0.50 1 calc PR A 1
C57 C 1.0247(10) 1.5093(5) 0.7553(5) 0.054(2) Uiso 0.50 1 d P A 1
H57A H 0.9595 1.5377 0.7595 0.064 Uiso 0.50 1 calc PR A 1
C58 C 1.0670(11) 1.5173(5) 0.7074(6) 0.065(3) Uiso 0.50 1 d P A 1
H58A H 1.0310 1.5515 0.6781 0.077 Uiso 0.50 1 calc PR A 1
C59 C 1.1591(13) 1.4777(6) 0.7007(6) 0.078(3) Uiso 0.50 1 d P A 1
H59A H 1.1886 1.4835 0.6670 0.093 Uiso 0.50 1 calc PR A 1
C60 C 1.2103(11) 1.4280(5) 0.7438(5) 0.063(3) Uiso 0.50 1 d P A 1
H60A H 1.2743 1.3993 0.7390 0.076 Uiso 0.50 1 calc PR A 1
C55' C 1.1991(9) 1.4435(4) 0.8471(4) 0.045(2) Uiso 0.50 1 d P A 2
C56' C 1.1936(11) 1.4677(6) 0.7911(5) 0.064(3) Uiso 0.50 1 d P A 2
H56B H 1.2183 1.4410 0.7632 0.076 Uiso 0.50 1 calc PR A 2
C57' C 1.1523(13) 1.5313(6) 0.7727(7) 0.083(4) Uiso 0.50 1 d P A 2
H57B H 1.1482 1.5478 0.7331 0.099 Uiso 0.50 1 calc PR A 2
C58' C 1.1191(13) 1.5675(7) 0.8138(6) 0.083(4) Uiso 0.50 1 d P A 2
H58B H 1.0913 1.6104 0.8021 0.099 Uiso 0.50 1 calc PR A 2
C59' C 1.1226(13) 1.5467(6) 0.8712(6) 0.079(3) Uiso 0.50 1 d P . 2
H59B H 1.0970 1.5739 0.8984 0.095 Uiso 0.50 1 calc PR . 2
C60' C 1.1662(11) 1.4823(5) 0.8886(6) 0.063(3) Uiso 0.50 1 d P . 2
H60B H 1.1724 1.4654 0.9288 0.075 Uiso 0.50 1 d PR . 2
C61 C 0.8078(4) 0.92062(19) 1.1061(2) 0.0363(10) Uani 1 1 d . . .
C62 C 0.8853(4) 0.8997(2) 1.1570(2) 0.0391(10) Uani 1 1 d . . .
C63 C 0.9818(4) 0.8732(2) 1.2158(2) 0.0418(11) Uani 1 1 d . . .
C64 C 1.1197(5) 0.8846(2) 1.2345(2) 0.0499(12) Uani 1 1 d . . .
H64A H 1.1480 0.9107 1.2085 0.060 Uiso 1 1 calc R . .
C65 C 1.2161(5) 0.8587(3) 1.2899(2) 0.0551(13) Uani 1 1 d . . .
H65A H 1.3097 0.8665 1.3011 0.066 Uiso 1 1 calc R . .
C66 C 1.1780(5) 0.8213(3) 1.3296(2) 0.0555(13) Uani 1 1 d . . .
C67 C 1.0393(5) 0.8090(2) 1.3108(2) 0.0537(13) Uani 1 1 d . . .
H67A H 1.0108 0.7828 1.3366 0.064 Uiso 1 1 calc R . .
C68 C 0.9448(5) 0.8347(2) 1.2552(2) 0.0476(12) Uani 1 1 d . . .
H68A H 0.8512 0.8260 1.2433 0.057 Uiso 1 1 calc R . .
C69 C 1.4065(5) 0.8254(3) 1.4168(2) 0.0615(14) Uani 1 1 d . . .
C70 C 1.4132(6) 0.8914(3) 1.4272(2) 0.0668(16) Uani 1 1 d . . .
H70A H 1.3322 0.9153 1.4177 0.080 Uiso 1 1 calc R . .
C71 C 1.5379(6) 0.9223(3) 1.4515(3) 0.0753(17) Uani 1 1 d . . .
H71A H 1.5420 0.9676 1.4574 0.090 Uiso 1 1 calc R . .
C72 C 1.6557(6) 0.8876(4) 1.4670(3) 0.0794(18) Uani 1 1 d . . .
H72A H 1.7411 0.9088 1.4824 0.095 Uiso 1 1 calc R . .
C73 C 1.6486(7) 0.8218(4) 1.4600(3) 0.087(2) Uani 1 1 d . . .
H73A H 1.7302 0.7976 1.4729 0.105 Uiso 1 1 calc R . .
C74 C 1.5252(6) 0.7906(3) 1.4347(3) 0.0747(17) Uani 1 1 d . . .
H74A H 1.5218 0.7453 1.4297 0.090 Uiso 1 1 calc R . .
C75 C 1.2623(6) 0.7330(3) 1.4068(3) 0.0661(15) Uani 1 1 d . . .
C76 C 1.3022(6) 0.7204(3) 1.4710(3) 0.0784(18) Uani 1 1 d . . .
H76A H 1.3378 0.7539 1.5024 0.094 Uiso 1 1 calc R . .
C77 C 1.2910(8) 0.6596(4) 1.4902(4) 0.104(2) Uani 1 1 d . . .
H77A H 1.3195 0.6511 1.5349 0.125 Uiso 1 1 calc R . .
C78 C 1.2390(9) 0.6114(4) 1.4453(5) 0.115(3) Uani 1 1 d . . .
H78A H 1.2325 0.5694 1.4591 0.139 Uiso 1 1 calc R . .
C79 C 1.1954(10) 0.6230(4) 1.3796(4) 0.127(3) Uani 1 1 d . . .
H79A H 1.1578 0.5897 1.3481 0.153 Uiso 1 1 calc R . .
C80 C 1.2085(9) 0.6842(3) 1.3617(4) 0.112(3) Uani 1 1 d . . .
H80A H 1.1797 0.6932 1.3171 0.134 Uiso 1 1 calc R . .
C81 C 0.1834(4) 0.8180(2) 0.8838(2) 0.0393(10) Uani 1 1 d . . .
C82 C 0.1088(4) 0.7756(2) 0.8828(2) 0.0426(11) Uani 1 1 d . . .
C83 C 0.0152(4) 0.7285(2) 0.8855(3) 0.0537(13) Uani 1 1 d . . .
C84 C -0.0257(8) 0.7226(4) 0.9282(4) 0.0346(18) Uiso 0.50 1 d P B 1
H84A H 0.0151 0.7484 0.9663 0.042 Uiso 0.50 1 calc PR B 1
C85 C -0.1270(8) 0.6810(4) 0.9244(4) 0.0374(19) Uiso 0.50 1 d P B 1
H85A H -0.1505 0.6768 0.9601 0.045 Uiso 0.50 1 calc PR B 1
C86 C -0.1940(9) 0.6454(5) 0.8688(5) 0.034(2) Uiso 0.50 1 d P B 1
C87 C -0.1628(8) 0.6520(4) 0.8158(4) 0.0338(18) Uiso 0.50 1 d P B 1
H87A H -0.2118 0.6282 0.7770 0.041 Uiso 0.50 1 calc PR B 1
C88 C -0.0598(8) 0.6934(4) 0.8195(4) 0.0340(18) Uiso 0.50 1 d P B 1
H88A H -0.0368 0.6998 0.7839 0.041 Uiso 0.50 1 calc PR B 1
C84' C 0.0548(10) 0.6998(4) 0.9563(4) 0.043(2) Uiso 0.50 1 d P B 2
H84B H 0.1387 0.7112 0.9908 0.052 Uiso 0.50 1 calc PR B 2
C85' C -0.0337(9) 0.6584(4) 0.9667(5) 0.047(2) Uiso 0.50 1 d P B 2
H85B H -0.0112 0.6413 1.0084 0.056 Uiso 0.50 1 calc PR B 2
C86' C -0.1552(9) 0.6424(5) 0.9158(5) 0.041(2) Uiso 0.50 1 d P B 2
C87' C -0.1889(11) 0.6652(6) 0.8532(6) 0.048(3) Uiso 0.50 1 d P B 2
H87B H -0.2704 0.6525 0.8177 0.058 Uiso 0.50 1 calc PR B 2
C88' C -0.0963(10) 0.7078(5) 0.8454(5) 0.048(2) Uiso 0.50 1 d P B 2
H88B H -0.1232 0.7233 0.8028 0.058 Uiso 0.50 1 calc PR B 2
C89 C -0.3892(4) 0.6194(2) 0.8976(2) 0.0405(10) Uani 1 1 d . . .
C90 C -0.4147(9) 0.5760(4) 0.9328(4) 0.045(2) Uiso 0.50 1 d P B 1
H90B H -0.3733 0.5349 0.9388 0.054 Uiso 0.50 1 calc PR B 1
C91 C -0.5039(10) 0.5921(5) 0.9609(5) 0.055(2) Uiso 0.50 1 d P B 1
H91A H -0.5219 0.5619 0.9872 0.066 Uiso 0.50 1 calc PR B 1
C92 C -0.5650(10) 0.6496(5) 0.9514(5) 0.053(2) Uiso 0.50 1 d P B 1
H92A H -0.6274 0.6593 0.9701 0.063 Uiso 0.50 1 calc PR B 1
C93 C -0.5380(11) 0.6948(5) 0.9148(6) 0.048(3) Uiso 0.50 1 d P B 1
H93A H -0.5782 0.7360 0.9100 0.058 Uiso 0.50 1 calc PR B 1
C94 C -0.4496(10) 0.6795(5) 0.8842(6) 0.042(3) Uiso 0.50 1 d P B 1
H94A H -0.4330 0.7085 0.8564 0.050 Uiso 0.50 1 calc PR B 1
C95 C -0.3382(8) 0.5487(4) 0.8206(4) 0.0369(19) Uiso 0.50 1 d P B 1
C96 C -0.4741(9) 0.5355(4) 0.7815(4) 0.043(2) Uiso 0.50 1 d P B 1
H96A H -0.5432 0.5626 0.7838 0.051 Uiso 0.50 1 calc PR B 1
C97 C -0.5086(11) 0.4838(5) 0.7399(5) 0.059(3) Uiso 0.50 1 d P B 1
H97A H -0.6016 0.4763 0.7125 0.070 Uiso 0.50 1 calc PR B 1
C98 C -0.4082(10) 0.4408(5) 0.7366(5) 0.055(2) Uiso 0.50 1 d P B 1
H98A H -0.4313 0.4043 0.7084 0.065 Uiso 0.50 1 calc PR B 1
C99 C -0.2774(9) 0.4553(5) 0.7763(4) 0.049(2) Uiso 0.50 1 d P B 1
H99A H -0.2078 0.4277 0.7754 0.058 Uiso 0.50 1 calc PR B 1
C100 C -0.2413(9) 0.5055(4) 0.8161(4) 0.041(2) Uiso 0.50 1 d P B 1
H10C H -0.1477 0.5128 0.8424 0.049 Uiso 0.50 1 calc PR B 1
C90' C -0.4861(9) 0.5725(5) 0.8644(4) 0.047(2) Uiso 0.50 1 d P B 2
H90A H -0.4597 0.5309 0.8563 0.057 Uiso 0.50 1 calc PR B 2
C91' C -0.6238(10) 0.5891(5) 0.8434(5) 0.057(3) Uiso 0.50 1 d P B 2
H91B H -0.6914 0.5583 0.8198 0.068 Uiso 0.50 1 calc PR B 2
C92' C -0.6626(11) 0.6477(5) 0.8558(5) 0.060(3) Uiso 0.50 1 d P B 2
H92B H -0.7563 0.6573 0.8425 0.072 Uiso 0.50 1 calc PR B 2
C93' C -0.5645(12) 0.6939(6) 0.8881(6) 0.057(3) Uiso 0.50 1 d P B 2
H93B H -0.5911 0.7360 0.8946 0.069 Uiso 0.50 1 calc PR B 2
C94' C -0.4299(11) 0.6785(5) 0.9105(6) 0.047(3) Uiso 0.50 1 d P B 2
H94B H -0.3634 0.7091 0.9354 0.056 Uiso 0.50 1 calc PR B 2
C95' C -0.2049(9) 0.5486(4) 0.9690(4) 0.044(2) Uiso 0.50 1 d P B 2
C96' C -0.2698(9) 0.5350(4) 1.0097(4) 0.048(2) Uiso 0.50 1 d P B 2
H96B H -0.3408 0.5619 1.0101 0.057 Uiso 0.50 1 calc PR B 2
C97' C -0.2298(10) 0.4823(5) 1.0492(5) 0.059(3) Uiso 0.50 1 d P . 2
H97B H -0.2754 0.4727 1.0764 0.071 Uiso 0.50 1 d PR . 2
C98' C -0.1251(10) 0.4436(5) 1.0499(5) 0.060(3) Uiso 0.50 1 d P . 2
H98B H -0.0987 0.4071 1.0767 0.072 Uiso 0.50 1 calc PR . 2
C99' C -0.0588(10) 0.4587(5) 1.0108(5) 0.056(2) Uiso 0.50 1 d P . 2
H99B H 0.0168 0.4332 1.0123 0.067 Uiso 0.50 1 d PR . 2
C10A C -0.1004(10) 0.5098(5) 0.9703(5) 0.050(2) Uiso 0.50 1 d P . 2
H10D H -0.0562 0.5189 0.9423 0.060 Uiso 0.50 1 d PR . 2
C101 C 0.5737(5) 0.8542(2) 0.8323(3) 0.0556(13) Uani 1 1 d . . .
H10E H 0.4818 0.8506 0.7967 0.067 Uiso 1 1 calc R . .
H10F H 0.5738 0.8321 0.8705 0.067 Uiso 1 1 calc R . .
C102 C 0.6775(6) 0.8259(3) 0.8122(4) 0.090(2) Uani 1 1 d . . .
H10G H 0.7010 0.7819 0.8287 0.108 Uiso 1 1 calc R . .
H10H H 0.6433 0.8243 0.7644 0.108 Uiso 1 1 calc R . .
C103 C 0.7976(6) 0.8687(3) 0.8408(4) 0.100(3) Uani 1 1 d . . .
H10I H 0.8740 0.8462 0.8748 0.120 Uiso 1 1 calc R . .
H10J H 0.8271 0.8825 0.8071 0.120 Uiso 1 1 calc R . .
C104 C 0.7567(4) 0.9236(2) 0.8685(3) 0.0557(13) Uani 1 1 d . . .
H10K H 0.8027 0.9230 0.9163 0.067 Uiso 1 1 calc R . .
H10L H 0.7816 0.9638 0.8535 0.067 Uiso 1 1 calc R . .
C1S C 0.1152(15) 0.2219(7) 0.3551(8) 0.110(5) Uiso 0.50 1 d PD . .
H1SA H 0.1427 0.1775 0.3527 0.165 Uiso 0.50 1 calc PR . .
H1SB H 0.0378 0.2325 0.3148 0.165 Uiso 0.50 1 calc PR . .
H1SC H 0.0890 0.2271 0.3915 0.165 Uiso 0.50 1 calc PR . .
C2S C 0.2263(15) 0.2639(6) 0.3645(9) 0.116(5) Uiso 0.50 1 d PD . .
H2SA H 0.2523 0.2548 0.3281 0.139 Uiso 0.50 1 calc PR . .
H2SB H 0.3032 0.2494 0.4041 0.139 Uiso 0.50 1 calc PR . .
C3S C 0.2225(14) 0.3335(6) 0.3705(8) 0.101(5) Uiso 0.50 1 d PD . .
H3SA H 0.1778 0.3433 0.3999 0.122 Uiso 0.50 1 calc PR . .
H3SB H 0.1614 0.3495 0.3274 0.122 Uiso 0.50 1 calc PR . .
C4S C 0.3485(15) 0.3730(7) 0.3933(9) 0.117(5) Uiso 0.50 1 d PD . .
H4SA H 0.4003 0.3645 0.4399 0.140 Uiso 0.50 1 calc PR . .
H4SB H 0.4039 0.3565 0.3708 0.140 Uiso 0.50 1 calc PR . .
C5S C 0.3398(17) 0.4436(7) 0.3859(10) 0.140(7) Uiso 0.50 1 d PD . .
H5SA H 0.2874 0.4611 0.4095 0.168 Uiso 0.50 1 calc PR . .
H5SB H 0.2877 0.4529 0.3395 0.168 Uiso 0.50 1 calc PR . .
C6S C 0.4740(17) 0.4790(9) 0.4095(10) 0.141(7) Uiso 0.50 1 d PD . .
H6SA H 0.4570 0.5251 0.4033 0.212 Uiso 0.50 1 calc PR . .
H6SB H 0.5252 0.4641 0.3848 0.212 Uiso 0.50 1 calc PR . .
H6SC H 0.5267 0.4708 0.4555 0.212 Uiso 0.50 1 calc PR . .
C7S C -0.769(2) 0.2978(12) 0.6589(9) 0.185(10) Uiso 0.50 1 d PD . .
H7SA H -0.8141 0.3021 0.6886 0.278 Uiso 0.50 1 calc PR . .
H7SB H -0.6708 0.2953 0.6839 0.278 Uiso 0.50 1 calc PR . .
H7SC H -0.8015 0.2587 0.6324 0.278 Uiso 0.50 1 calc PR . .
C8S C -0.803(3) 0.3549(11) 0.6158(12) 0.273(17) Uiso 0.50 1 d PD . .
H8SA H -0.8395 0.3899 0.6340 0.328 Uiso 0.50 1 calc PR . .
H8SB H -0.7197 0.3707 0.6125 0.328 Uiso 0.50 1 calc PR . .
C9S C -0.904(3) 0.3355(12) 0.5514(9) 0.189(10) Uiso 0.50 1 d PD . .
H9SA H -0.9826 0.3149 0.5555 0.227 Uiso 0.50 1 calc PR . .
H9SB H -0.8638 0.3040 0.5312 0.227 Uiso 0.50 1 calc PR . .
C10S C -0.951(3) 0.3930(10) 0.5099(11) 0.226(13) Uiso 0.50 1 d PD . .
H10A H -1.0008 0.4226 0.5271 0.271 Uiso 0.50 1 calc PR . .
H10B H -0.8724 0.4162 0.5088 0.271 Uiso 0.50 1 calc PR . .
C11S C -1.042(2) 0.3699(12) 0.4438(9) 0.179(9) Uiso 0.50 1 d PD . .
H11A H -1.1063 0.3369 0.4454 0.215 Uiso 0.50 1 calc PR . .
H11B H -0.9896 0.3519 0.4205 0.215 Uiso 0.50 1 calc PR . .
C12S C -1.116(4) 0.4301(14) 0.413(2) 0.32(2) Uiso 0.50 1 d PD . .
H12A H -1.1808 0.4202 0.3681 0.483 Uiso 0.50 1 calc PR . .
H12B H -1.0503 0.4619 0.4120 0.483 Uiso 0.50 1 calc PR . .
H12C H -1.1653 0.4474 0.4373 0.483 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Zn N2 89.42(13) . .
N1 Zn N4 89.73(13) . .
N2 Zn N4 169.89(13) . .
N1 Zn N3 168.65(13) . .
N2 Zn N3 89.48(13) . .
N4 Zn N3 89.38(13) . .
N1 Zn O1 95.26(12) . .
N2 Zn O1 96.20(12) . .
N4 Zn O1 93.91(12) . .
N3 Zn O1 96.09(12) . .
C101 O1 C104 107.1(3) . .
C101 O1 Zn 121.6(3) . .
C104 O1 Zn 121.7(3) . .
C6 N1 C9 106.1(3) . .
C6 N1 Zn 126.9(3) . .
C9 N1 Zn 126.5(3) . .
C4 N2 C1 106.2(3) . .
C4 N2 Zn 126.9(3) . .
C1 N2 Zn 126.9(3) . .
C16 N3 C19 106.1(3) . .
C16 N3 Zn 126.9(2) . .
C19 N3 Zn 126.6(3) . .
C14 N4 C11 105.6(3) . .
C14 N4 Zn 127.0(3) . .
C11 N4 Zn 126.7(3) . .
C26 N5 C35 122.9(5) . .
C26 N5 C29 119.9(4) . .
C35 N5 C29 117.1(4) . .
C55 N6 C46 124.6(6) . .
C55 N6 C49 118.7(6) . .
C46 N6 C49 115.7(5) . .
C55' N6' C49 120.6(6) . .
C55' N6' C46 118.4(6) . .
C49 N6' C46 117.0(6) . .
C75 N7 C69 118.8(4) . .
C75 N7 C66 121.3(5) . .
C69 N7 C66 118.4(4) . .
C95 N8 C86 122.0(7) . .
C95 N8 C89 118.4(6) . .
C86 N8 C89 119.0(6) . .
C89 N8' C86' 118.1(7) . .
C89 N8' C95' 121.2(7) . .
C86' N8' C95' 120.5(7) . .
N2 C1 C20 125.2(4) . .
N2 C1 C2 109.7(4) . .
C20 C1 C2 125.1(4) . .
C3 C2 C1 107.2(4) . .
C2 C3 C4 107.0(4) . .
N2 C4 C5 125.5(4) . .
N2 C4 C3 109.9(4) . .
C5 C4 C3 124.6(4) . .
C4 C5 C6 125.2(4) . .
C4 C5 C21 116.9(4) . .
C6 C5 C21 117.9(4) . .
N1 C6 C5 125.4(4) . .
N1 C6 C7 109.9(4) . .
C5 C6 C7 124.7(4) . .
C8 C7 C6 106.8(4) . .
C7 C8 C9 107.2(4) . .
N1 C9 C10 125.0(4) . .
N1 C9 C8 110.0(4) . .
C10 C9 C8 125.0(4) . .
C11 C10 C9 126.1(4) . .
C11 C10 C41 117.3(4) . .
C9 C10 C41 116.6(4) . .
N4 C11 C10 124.7(4) . .
N4 C11 C12 110.7(3) . .
C10 C11 C12 124.6(4) . .
C13 C12 C11 106.5(3) . .
C12 C13 C14 107.0(4) . .
N4 C14 C15 124.8(3) . .
N4 C14 C13 110.3(3) . .
C15 C14 C13 124.9(4) . .
C16 C15 C14 125.6(4) . .
C16 C15 C61 116.6(4) . .
C14 C15 C61 117.8(4) . .
N3 C16 C15 125.2(4) . .
N3 C16 C17 110.2(3) . .
C15 C16 C17 124.6(4) . .
C18 C17 C16 107.0(4) . .
C17 C18 C19 107.1(4) . .
N3 C19 C20 125.3(4) . .
N3 C19 C18 109.6(4) . .
C20 C19 C18 125.1(4) . .
C1 C20 C19 125.7(4) . .
C1 C20 C81 117.7(4) . .
C19 C20 C81 116.6(4) . .
C22 C21 C5 177.0(5) . .
C21 C22 C23 175.3(5) . .
C28 C23 C24 116.4(4) . .
C28 C23 C22 120.6(4) . .
C24 C23 C22 123.0(5) . .
C25 C24 C23 122.2(5) . .
C24 C25 C26 120.7(5) . .
C27 C26 C25 118.6(5) . .
C27 C26 N5 120.2(5) . .
C25 C26 N5 121.2(5) . .
C26 C27 C28 120.0(5) . .
C23 C28 C27 122.0(5) . .
C34 C29 C30 119.1(6) . .
C34 C29 N5 120.9(5) . .
C30 C29 N5 120.0(5) . .
C31 C30 C29 119.4(6) . .
C32 C31 C30 121.2(6) . .
C31 C32 C33 119.2(6) . .
C34 C33 C32 120.2(6) . .
C29 C34 C33 121.0(6) . .
C40' C35 C36 98.1(12) . .
C40' C35 N5 127.7(10) . .
C36 C35 N5 134.2(9) . .
C40' C35 C36' 124.5(11) . .
C36 C35 C36' 27.7(6) . .
N5 C35 C36' 107.2(8) . .
C40' C35 C40 12.7(11) . .
C36 C35 C40 110.6(10) . .
N5 C35 C40 115.1(7) . .
C36' C35 C40 137.2(9) . .
C35 C36 C37 131.1(13) . .
C38 C37 C36 114.5(12) . .
C39 C38 C37 122.1(14) . .
C40 C39 C38 120.7(14) . .
C39 C40 C35 120.7(12) . .
C37' C36' C35 114.0(13) . .
C36' C37' C38' 114.1(14) . .
C39' C38' C37' 127(2) . .
C38' C39' C40' 116(2) . .
C35 C40' C39' 123.5(17) . .
C42 C41 C10 176.2(5) . .
C41 C42 C43 175.8(5) . .
C48 C43 C44 117.9(4) . .
C48 C43 C42 119.5(4) . .
C44 C43 C42 122.6(4) . .
C45 C44 C43 121.2(4) . .
C44 C45 C46 120.2(5) . .
C47 C46 C45 119.5(4) . .
C47 C46 N6 111.6(6) . .
C45 C46 N6 127.6(5) . .
C47 C46 N6' 127.6(5) . .
C45 C46 N6' 111.9(5) . .
N6 C46 N6' 26.4(3) . .
C46 C47 C48 119.8(5) . .
C43 C48 C47 121.3(5) . .
C50 C49 C54 119.0(4) . .
C50 C49 N6' 111.2(5) . .
C54 C49 N6' 128.7(5) . .
C50 C49 N6 125.5(5) . .
C54 C49 N6 114.1(5) . .
N6' C49 N6 26.5(3) . .
C51 C50 C49 119.5(5) . .
C52 C51 C50 121.4(5) . .
C53 C52 C51 119.1(5) . .
C52 C53 C54 120.5(5) . .
C53 C54 C49 120.4(4) . .
C56 C55 C60 117.6(9) . .
C56 C55 N6 122.6(8) . .
C60 C55 N6 119.8(8) . .
C55 C56 C57 121.5(9) . .
C58 C57 C56 119.8(10) . .
C59 C58 C57 121.0(11) . .
C58 C59 C60 118.7(12) . .
C59 C60 C55 121.4(11) . .
C56' C55' C60' 119.5(10) . .
C56' C55' N6' 122.2(9) . .
C60' C55' N6' 118.2(9) . .
C55' C56' C57' 122.2(11) . .
C58' C57' C56' 116.8(13) . .
C57' C58' C59' 124.5(14) . .
C58' C59' C60' 117.2(13) . .
C58' C59' C98' 155.0(12) . 2_677
C60' C59' C98' 86.8(9) . 2_677
C58' C59' C97' 145.4(11) . 2_677
C60' C59' C97' 52.5(7) . 2_677
C98' C59' C97' 45.1(6) 2_677 2_677
C55' C60' C59' 119.8(11) . .
C55' C60' C97' 141.2(10) . 2_677
C59' C60' C97' 77.2(9) . 2_677
C62 C61 C15 177.3(4) . .
C61 C62 C63 176.7(5) . .
C68 C63 C64 117.5(4) . .
C68 C63 C62 123.0(4) . .
C64 C63 C62 119.5(4) . .
C65 C64 C63 121.3(4) . .
C64 C65 C66 120.8(5) . .
C65 C66 C67 118.2(4) . .
C65 C66 N7 121.0(5) . .
C67 C66 N7 120.8(5) . .
C68 C67 C66 120.3(4) . .
C67 C68 C63 121.9(4) . .
C74 C69 C70 119.5(6) . .
C74 C69 N7 121.1(6) . .
C70 C69 N7 119.5(5) . .
C71 C70 C69 120.1(5) . .
C72 C71 C70 120.1(7) . .
C71 C72 C73 119.4(6) . .
C74 C73 C72 121.0(6) . .
C73 C74 C69 119.8(6) . .
C76 C75 C80 119.2(6) . .
C76 C75 N7 120.3(6) . .
C80 C75 N7 120.5(5) . .
C75 C76 C77 120.3(7) . .
C78 C77 C76 120.2(7) . .
C77 C78 C79 120.9(7) . .
C80 C79 C78 117.7(8) . .
C79 C80 C75 121.8(7) . .
C82 C81 C20 179.1(5) . .
C81 C82 C83 174.6(5) . .
C84 C83 C88' 89.0(7) . .
C84 C83 C82 127.1(6) . .
C88' C83 C82 133.5(7) . .
C84 C83 C88 119.5(6) . .
C88' C83 C88 34.5(5) . .
C82 C83 C88 111.9(5) . .
C84 C83 C84' 36.9(5) . .
C88' C83 C84' 112.1(7) . .
C82 C83 C84' 114.2(5) . .
C88 C83 C84' 127.1(5) . .
C83 C84 C85 124.1(8) . .
C86 C85 C84 119.8(9) . .
C85 C86 C87 120.8(9) . .
C85 C86 N8 120.3(9) . .
C87 C86 N8 118.9(8) . .
C86 C87 C88 119.7(8) . .
C87 C88 C83 115.7(7) . .
C85' C84' C83 119.9(8) . .
C86' C85' C84' 119.1(9) . .
C85' C86' C87' 121.6(9) . .
C85' C86' N8' 120.3(8) . .
C87' C86' N8' 118.1(9) . .
C86' C87' C88' 116.9(10) . .
C83 C88' C87' 130.3(10) . .
C90 C89 C94' 109.2(7) . .
C90 C89 C94 124.6(7) . .
C94' C89 C94 22.8(5) . .
C90 C89 C90' 62.9(6) . .
C94' C89 C90' 120.0(7) . .
C94 C89 C90' 109.3(6) . .
C90 C89 N8' 89.3(6) . .
C94' C89 N8' 120.5(7) . .
C94 C89 N8' 130.4(6) . .
C90' C89 N8' 118.7(6) . .
C90 C89 N8 119.4(6) . .
C94' C89 N8 129.9(6) . .
C94 C89 N8 115.7(6) . .
C90' C89 N8 93.5(5) . .
N8' C89 N8 52.6(4) . .
C89 C90 C91 118.2(8) . .
C92 C91 C90 121.1(10) . .
C91 C92 C93 120.5(10) . .
C92 C93 C94 120.0(10) . .
C89 C94 C93 115.5(9) . .
C96 C95 C100 116.8(8) . .
C96 C95 N8 120.8(7) . .
C100 C95 N8 122.4(7) . .
C97 C96 C95 120.3(9) . .
C96 C97 C98 121.6(10) . .
C99 C98 C97 115.8(10) . .
C100 C99 C98 123.8(9) . .
C99 C100 C95 121.7(9) . .
C89 C90' C91' 117.7(8) . .
C92' C91' C90' 121.7(10) . .
C91' C92' C93' 119.6(11) . .
C94' C93' C92' 119.8(12) . .
C93' C94' C89 121.0(10) . .
C10A C95' C96' 119.1(9) . .
C10A C95' N8' 121.4(8) . .
C96' C95' N8' 119.5(8) . .
C97' C96' C95' 119.7(9) . .
C98' C97' C96' 120.7(10) . .
C98' C97' C60' 102.3(9) . 2_677
C96' C97' C60' 97.3(9) . 2_677
C98' C97' C59' 66.5(7) . 2_677
C96' C97' C59' 146.0(9) . 2_677
C60' C97' C59' 50.3(7) 2_677 2_677
C97' C98' C99' 119.0(10) . .
C97' C98' C59' 68.4(8) . 2_677
C99' C98' C59' 144.7(9) . 2_677
C10A C99' C98' 120.5(10) . .
C10A C99' C10A 83.2(7) . 2_567
C98' C99' C10A 131.1(9) . 2_567
C99' C10A C95' 120.9(9) . .
C99' C10A C99' 96.8(7) . 2_567
C95' C10A C99' 120.4(8) . 2_567
O1 C101 C102 105.4(4) . .
C103 C102 C101 105.5(5) . .
C104 C103 C102 106.9(5) . .
O1 C104 C103 107.6(4) . .
C1S C2S C3S 124.8(14) . .
C2S C3S C4S 121.7(12) . .
C5S C4S C3S 120.3(13) . .
C4S C5S C6S 116.0(15) . .
C9S C8S C7S 108.5(10) . .
C8S C9S C10S 109.5(18) . .
C11S C10S C9S 107.1(9) . .
C10S C11S C12S 102(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn N1 2.051(3) .
Zn N2 2.057(3) .
Zn N4 2.057(3) .
Zn N3 2.057(3) .
Zn O1 2.179(3) .
O1 C101 1.433(5) .
O1 C104 1.438(5) .
N1 C6 1.371(5) .
N1 C9 1.374(5) .
N2 C4 1.371(5) .
N2 C1 1.373(5) .
N3 C16 1.369(5) .
N3 C19 1.374(5) .
N4 C14 1.368(5) .
N4 C11 1.368(5) .
N5 C26 1.402(6) .
N5 C35 1.419(8) .
N5 C29 1.432(7) .
N6 C55 1.412(11) .
N6 C46 1.448(8) .
N6 C49 1.474(8) .
N6' C55' 1.428(11) .
N6' C49 1.430(8) .
N6' C46 1.471(8) .
N7 C75 1.404(7) .
N7 C69 1.423(7) .
N7 C66 1.424(6) .
N8 C95 1.420(11) .
N8 C86 1.439(12) .
N8 C89 1.480(8) .
N8' C89 1.409(8) .
N8' C86' 1.432(12) .
N8' C95' 1.441(12) .
C1 C20 1.406(6) .
C1 C2 1.439(6) .
C2 C3 1.349(6) .
C3 C4 1.438(6) .
C4 C5 1.409(6) .
C5 C6 1.411(6) .
C5 C21 1.430(6) .
C6 C7 1.442(6) .
C7 C8 1.352(6) .
C8 C9 1.433(6) .
C9 C10 1.413(6) .
C10 C11 1.412(6) .
C10 C41 1.439(6) .
C11 C12 1.432(6) .
C12 C13 1.352(6) .
C13 C14 1.434(5) .
C14 C15 1.421(6) .
C15 C16 1.414(6) .
C15 C61 1.421(6) .
C16 C17 1.431(6) .
C17 C18 1.350(6) .
C18 C19 1.439(6) .
C19 C20 1.408(6) .
C20 C81 1.430(6) .
C21 C22 1.197(6) .
C22 C23 1.426(6) .
C23 C28 1.391(7) .
C23 C24 1.402(7) .
C24 C25 1.364(7) .
C25 C26 1.392(7) .
C26 C27 1.388(7) .
C27 C28 1.391(7) .
C29 C34 1.369(8) .
C29 C30 1.396(8) .
C30 C31 1.390(9) .
C31 C32 1.365(8) .
C32 C33 1.384(8) .
C33 C34 1.380(8) .
C35 C40' 1.145(17) .
C35 C36 1.297(13) .
C35 C36' 1.499(14) .
C35 C40 1.588(17) .
C36 C37 1.454(19) .
C37 C38 1.40(2) .
C38 C39 1.39(2) .
C39 C40 1.378(18) .
C36' C37' 1.42(2) .
C37' C38' 1.45(3) .
C38' C39' 1.24(3) .
C39' C40' 1.43(2) .
C41 C42 1.192(6) .
C42 C43 1.440(6) .
C43 C48 1.382(7) .
C43 C44 1.391(6) .
C44 C45 1.381(6) .
C45 C46 1.383(7) .
C46 C47 1.379(8) .
C47 C48 1.394(7) .
C49 C50 1.380(6) .
C49 C54 1.387(6) .
C50 C51 1.372(7) .
C51 C52 1.372(7) .
C52 C53 1.365(7) .
C53 C54 1.374(6) .
C55 C56 1.328(12) .
C55 C60 1.403(14) .
C56 C57 1.397(13) .
C57 C58 1.355(14) .
C58 C59 1.344(16) .
C59 C60 1.388(16) .
C55' C56' 1.355(14) .
C55' C60' 1.382(14) .
C56' C57' 1.413(16) .
C57' C58' 1.346(18) .
C58' C59' 1.366(17) .
C59' C60' 1.430(16) .
C59' C98' 1.786(17) 2_677
C59' C97' 1.811(16) 2_677
C60' C97' 1.474(15) 2_677
C61 C62 1.201(6) .
C62 C63 1.430(6) .
C63 C68 1.390(6) .
C63 C64 1.391(6) .
C64 C65 1.377(6) .
C65 C66 1.389(7) .
C66 C67 1.401(7) .
C67 C68 1.370(6) .
C69 C74 1.380(7) .
C69 C70 1.390(8) .
C70 C71 1.386(9) .
C71 C72 1.376(8) .
C72 C73 1.379(9) .
C73 C74 1.377(9) .
C75 C76 1.370(8) .
C75 C80 1.377(10) .
C76 C77 1.372(9) .
C77 C78 1.364(11) .
C78 C79 1.392(11) .
C79 C80 1.374(10) .
C81 C82 1.196(6) .
C82 C83 1.435(6) .
C83 C84 1.227(9) .
C83 C88' 1.246(10) .
C83 C88 1.549(10) .
C83 C84' 1.608(11) .
C84 C85 1.375(12) .
C85 C86 1.372(13) .
C86 C87 1.384(14) .
C87 C88 1.387(11) .
C84' C85' 1.386(12) .
C85' C86' 1.381(13) .
C86' C87' 1.405(15) .
C87' C88' 1.410(15) .
C89 C90 1.324(10) .
C89 C94' 1.372(12) .
C89 C94 1.390(11) .
C89 C90' 1.398(10) .
C90 C91 1.392(13) .
C91 C92 1.344(13) .
C92 C93 1.377(14) .
C93 C94 1.424(15) .
C95 C96 1.392(12) .
C95 C100 1.410(12) .
C96 C97 1.369(13) .
C97 C98 1.427(14) .
C98 C99 1.358(13) .
C99 C100 1.321(12) .
C90' C91' 1.404(13) .
C91' C92' 1.353(14) .
C92' C93' 1.390(16) .
C93' C94' 1.366(16) .
C95' C10A 1.376(13) .
C95' C96' 1.403(13) .
C96' C97' 1.382(14) .
C97' C98' 1.380(14) .
C97' C60' 1.474(15) 2_677
C97' C59' 1.811(16) 2_677
C98' C99' 1.392(14) .
C98' C59' 1.786(17) 2_677
C99' C10A 1.370(14) .
C99' C10A 1.722(14) 2_567
C10A C99' 1.722(14) 2_567
C101 C102 1.487(8) .
C102 C103 1.484(8) .
C103 C104 1.446(8) .
C1S C2S 1.431(9) .
C2S C3S 1.458(9) .
C3S C4S 1.488(9) .
C4S C5S 1.485(9) .
C5S C6S 1.515(10) .
C7S C8S 1.503(10) .
C8S C9S 1.470(10) .
C9S C10S 1.493(10) .
C10S C11S 1.486(10) .
C11S C12S 1.509(10) .
