#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/69/4116948.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_4116948
loop_
_publ_author_name
'Eiichi Kimura'
'Shin Aoki'
'Tohru Koike'
'Motoo Shiro'
_publ_contact_author
;
Eiichi Kimura
Department of Medicinal Chemistry, Hiroshima University, Kasumi 1-2-3,
Minami-ku, Hiroshima, 734, Japan
;
_publ_contact_author_email       ekimura@ipc.hiroshima-u.ac.jp
_publ_contact_author_fax         ' (JP)-82-257-5324 '
_publ_contact_author_phone       ' (JP)-82-257-5320 '
_publ_section_title
;
 A Tris(ZnII-1,4,7,10-tetraazacyclododecane) Complex as a New Receptor for
 Phosphate Dianions in Aqueous Solution
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3068
_journal_page_last               3076
_journal_paper_doi               10.1021/ja9640408
_journal_volume                  119
_journal_year                    1997
_chemical_formula_moiety         'C33 H68 N14 O7 Zn3 4+, (N O3 1-)4, (H2O)2'
_chemical_formula_structural     '(Zn3 C33 H68 N14 O7) (N O3)4 (H2 O)2'
_chemical_formula_sum            'C33 H72 N18 O21 Zn3'
_chemical_formula_weight         1253.18
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             'Thu Sep 26 09:12:41 1996'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                91.730(10)
_cell_angle_beta                 120.19(2)
_cell_angle_gamma                116.85(2)
_cell_formula_units_Z            2
_cell_length_a                   15.668(6)
_cell_length_b                   15.914(3)
_cell_length_c                   15.614(2)
_cell_measurement_temperature    288.2
_cell_volume                     2830.3(17)
_computing_cell_refinement
'R-AXIS IV Data Processing Software (Rigaku Co., 1996)'
_computing_data_collection
'R-AXIS IV Data Processing Software (Rigaku Co., 1996)'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Rigaku RAXIS IV'
_diffrn_measurement_method       'oscillation method using area detector'
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  7.2
_diffrn_reflns_av_sigmaI/netI    0.118
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10717
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         0.0
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.269
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1308.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.55
_refine_ls_extinction_coef       0.0027(8)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.140
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1367
_refine_ls_number_reflns         7488
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0514
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00160|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0705
_reflns_number_observed          7488
_reflns_number_total             10717
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ja9640408_1.cif
_cod_data_source_block           Tris(ZnII-cyclen)10-(NO3-)6-3H2O(JA9640408-332)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00160|Fo|^2^]' 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) + 0.00160|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3001.2100
_cod_original_sg_symbol_H-M      'P 1 '
_cod_original_formula_sum        'C33 H72 N18 O21 Zn3 '
_cod_database_code               4116948
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
loop_
_atom_site_label
_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_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_refinement_flags
Zn(1) 0.0000 0.0000 0.0000 0.0651(4) Uani d . 1.00 S
Zn(2) -0.3651(2) -0.7274(1) -0.3879(1) 0.0572(4) Uani d . 1.00 .
Zn(3) 0.3982(2) -0.3529(1) 0.3625(1) 0.0549(3) Uani d . 1.00 .
Zn(4) 0.9982(2) -0.2273(1) 0.4753(1) 0.0572(4) Uani d . 1.00 .
Zn(5) 1.3378(2) 0.5004(2) 0.8377(1) 0.0652(4) Uani d . 1.00 .
Zn(6) 0.6222(2) 0.1470(1) 0.0863(1) 0.0547(4) Uani d . 1.00 .
O(1w) 0.3290(8) -0.3898(9) 0.4403(7) 0.095(3) Uani d . 1.00 .
O(2a) -0.054(2) -0.010(1) 0.096(2) 0.151(8) Uani d . 1.00 .
O(2w) 0.5078(9) 0.1096(9) 0.1210(8) 0.092(4) Uani d . 1.00 .
O(3a) -0.197(1) -0.105(1) 0.100(1) 0.131(6) Uani d . 1.00 .
O(3w) 0.523(1) -0.281(1) 0.6306(9) 0.127(5) Uani d . 1.00 .
O(4a) -0.200(2) -0.107(2) -0.036(1) 0.175(9) Uani d . 1.00 .
O(4w) 0.430(1) 0.2206(10) 0.033(1) 0.124(5) Uani d . 1.00 .
O(5w) 0.370(2) -0.089(1) 0.047(2) 0.105(8) Uani d . 0.50 D
O(5w') 0.182(3) -0.290(2) -0.113(3) 0.11(1) Uani d . 0.30 D
O(5w") 0.262(3) -0.171(2) -0.123(3) 0.10(1) Uani d . 0.20 D
O(6a) -0.4507(8) -0.7715(8) -0.3211(8) 0.096(3) Uani d . 1.00 .
O(6w") 0.288(3) 0.331(2) 0.410(3) 0.08(1) Uani d . 0.20 D
O(6w) 0.201(2) 0.411(1) 0.379(1) 0.100(5) Uani d . 0.50 D
O(6w') 0.162(3) 0.211(2) 0.375(3) 0.10(1) Uani d . 0.30 D
O(7a) -0.6050(10) -0.7971(9) -0.334(1) 0.131(5) Uani d . 1.00 .
O(8a) -0.587(1) -0.780(1) -0.465(1) 0.155(6) Uani d . 1.00 .
O(10a) 0.8882(9) -0.2715(8) 0.5173(7) 0.091(3) Uani d . 1.00 .
O(11a) 0.875(1) -0.2975(9) 0.645(1) 0.133(6) Uani d . 1.00 .
O(12a) 1.027(2) -0.280(1) 0.645(1) 0.157(7) Uani d . 1.00 .
O(14a) 1.238(2) 0.493(1) 0.883(1) 0.147(7) Uani d . 1.00 .
O(15a) 1.268(2) 0.391(2) 0.931(1) 0.169(8) Uani d . 1.00 .
O(16a) 1.133(1) 0.395(1) 0.931(1) 0.137(5) Uani d . 1.00 .
O(18a) -0.061(1) 0.249(1) 0.022(1) 0.119(4) Uani d . 1.00 .
O(19a) 0.030(1) 0.3656(8) 0.163(1) 0.106(4) Uani d . 1.00 .
O(20a) 0.124(1) 0.3148(8) 0.1394(9) 0.100(4) Uani d . 1.00 .
O(22a) 0.123(1) -0.053(1) 0.746(1) 0.139(6) Uani d . 1.00 .
O(23a) 0.303(1) 0.034(1) 0.812(1) 0.136(5) Uani d . 1.00 .
O(24a) 0.218(1) 0.101(1) 0.834(1) 0.125(5) Uani d . 1.00 .
O(26a) -0.118(2) -0.529(1) 0.454(1) 0.155(7) Uani d . 1.00 .
O(27a) 0.068(1) -0.454(1) 0.564(1) 0.139(6) Uani d . 1.00 .
O(28a) -0.046(2) -0.583(1) 0.577(2) 0.171(9) Uani d . 1.00 .
O(30a) 0.647(1) -0.447(1) 0.234(2) 0.187(7) Uani d . 1.00 .
O(31a) 0.659(2) -0.538(1) 0.147(2) 0.176(8) Uani d . 1.00 .
O(32a) 0.502(1) -0.600(1) 0.140(2) 0.238(9) Uani d . 1.00 .
O(34a) 0.542(1) -0.1328(9) 0.1751(8) 0.105(4) Uani d . 1.00 .
O(35a) 0.515(1) -0.1847(8) 0.0286(7) 0.100(4) Uani d . 1.00 .
O(36a) 0.565(1) -0.253(1) 0.145(1) 0.120(5) Uani d . 1.00 .
O(38a) 0.602(1) -0.401(1) 0.722(1) 0.133(5) Uani d . 1.00 .
O(39a) 0.560(1) -0.466(1) 0.570(1) 0.142(7) Uani d . 1.00 .
O(40a) 0.540(1) -0.554(1) 0.666(1) 0.146(6) Uani d . 1.00 .
O(42a) 0.588(3) -0.104(1) 0.733(2) 0.24(1) Uani d . 1.00 .
O(43a) 0.650(2) 0.049(1) 0.743(2) 0.21(1) Uani d . 1.00 .
O(44a) 0.650(2) -0.039(1) 0.640(2) 0.179(9) Uani d . 1.00 .
O(46a) 0.356(2) -0.030(1) 0.431(1) 0.160(8) Uani d . 1.00 .
O(47a) 0.318(1) 0.044(1) 0.3189(9) 0.142(4) Uani d . 1.00 .
O(48a) 0.178(1) -0.085(1) 0.303(1) 0.162(5) Uani d . 1.00 .
N(1) 0.0198(8) -0.1308(7) -0.0141(7) 0.055(3) Uani d . 1.00 .
N(1a) -0.130(2) -0.063(1) 0.071(1) 0.098(7) Uani d . 1.00 .
N(4) -0.1109(9) -0.0620(8) -0.1665(8) 0.067(3) Uani d . 1.00 .
N(5a) -0.546(1) -0.7820(8) -0.369(1) 0.082(4) Uani d . 1.00 .
N(7) 0.047(1) 0.1379(9) -0.0321(9) 0.084(4) Uani d . 1.00 .
N(9a) 0.928(1) -0.2807(8) 0.6019(9) 0.084(4) Uani d . 1.00 .
N(10) 0.1861(9) 0.0756(8) 0.1134(7) 0.068(3) Uani d . 1.00 .
N(13) -0.2024(7) -0.5826(7) -0.2555(7) 0.055(2) Uani d . 1.00 .
N(13a) 1.207(1) 0.439(1) 0.9065(9) 0.093(4) Uani d . 1.00 .
N(16) -0.3761(9) -0.6267(8) -0.4710(7) 0.070(3) Uani d . 1.00 .
N(17a) 0.029(1) 0.3088(9) 0.1065(9) 0.072(4) Uani d . 1.00 .
N(19) -0.4240(9) -0.8221(8) -0.5335(8) 0.071(3) Uani d . 1.00 .
N(21a) 0.221(1) 0.031(1) 0.8048(9) 0.079(4) Uani d . 1.00 .
N(22) -0.2457(9) -0.7761(7) -0.3188(8) 0.064(3) Uani d . 1.00 .
N(25) 0.2668(8) -0.3567(7) 0.2103(6) 0.053(2) Uani d . 1.00 .
N(25a) -0.030(1) -0.524(1) 0.535(1) 0.090(5) Uani d . 1.00 .
N(28) 0.3697(8) -0.4722(7) 0.2651(7) 0.063(3) Uani d . 1.00 .
N(29a) 0.609(1) -0.529(1) 0.178(1) 0.106(5) Uani d . 1.00 .
N(31) 0.5796(9) -0.3123(9) 0.4529(7) 0.074(3) Uani d . 1.00 .
N(33a) 0.5406(9) -0.1922(8) 0.1172(8) 0.070(3) Uani d . 1.00 .
N(34) 0.4838(9) -0.1949(8) 0.3992(7) 0.070(3) Uani d . 1.00 .
N(37a) 0.564(1) -0.4696(10) 0.650(1) 0.081(4) Uani d . 1.00 .
N(41a) 0.627(1) -0.033(1) 0.701(1) 0.106(6) Uani d . 1.00 .
N(45a) 0.278(1) -0.0252(9) 0.3445(10) 0.090(4) Uani d . 1.00 .
N(55) 1.0117(7) -0.0829(6) 0.4590(6) 0.051(2) Uani d . 1.00 .
N(58) 1.1850(9) -0.1264(8) 0.5885(7) 0.068(3) Uani d . 1.00 .
N(61) 1.0527(10) -0.3193(7) 0.4402(8) 0.070(3) Uani d . 1.00 .
N(64) 0.8806(8) -0.2776(7) 0.3076(7) 0.065(3) Uani d . 1.00 .
N(67) 1.2259(8) 0.3717(7) 0.6884(6) 0.055(2) Uani d . 1.00 .
N(70) 1.4452(10) 0.4387(8) 0.8885(7) 0.075(3) Uani d . 1.00 .
N(73) 1.512(1) 0.6406(9) 0.9302(7) 0.080(3) Uani d . 1.00 .
N(76) 1.3040(10) 0.5773(8) 0.7291(7) 0.075(3) Uani d . 1.00 .
N(79) 0.7724(8) 0.1434(7) 0.2158(7) 0.053(3) Uani d . 1.00 .
N(82) 0.7449(10) 0.3056(8) 0.1605(8) 0.073(3) Uani d . 1.00 .
N(85) 0.5707(10) 0.1857(9) -0.0542(7) 0.073(3) Uani d . 1.00 .
N(88) 0.6020(9) 0.0285(8) -0.0023(7) 0.068(3) Uani d . 1.00 .
C(2) -0.022(1) -0.162(1) -0.1252(9) 0.074(4) Uani d . 1.00 .
C(3) -0.130(1) -0.161(1) -0.1993(9) 0.082(4) Uani d . 1.00 .
C(5) -0.060(1) 0.011(1) -0.207(1) 0.089(5) Uani d . 1.00 .
C(6) -0.026(1) 0.116(1) -0.148(1) 0.089(5) Uani d . 1.00 .
C(8) 0.179(1) 0.194(1) 0.015(1) 0.089(5) Uani d . 1.00 .
C(9) 0.244(1) 0.184(1) 0.124(1) 0.080(4) Uani d . 1.00 .
C(11) 0.224(1) 0.020(1) 0.0760(9) 0.070(4) Uani d . 1.00 .
C(12) 0.151(1) -0.0875(9) 0.0615(9) 0.065(3) Uani d . 1.00 .
C(14) -0.195(1) -0.4999(8) -0.3015(8) 0.061(3) Uani d . 1.00 .
C(15) -0.253(1) -0.5393(10) -0.4175(9) 0.073(4) Uani d . 1.00 .
C(17) -0.435(1) -0.680(1) -0.5853(9) 0.090(5) Uani d . 1.00 .
C(18) -0.398(1) -0.753(1) -0.592(1) 0.091(5) Uani d . 1.00 .
C(20) -0.359(1) -0.8728(9) -0.506(1) 0.078(4) Uani d . 1.00 .
C(21) -0.234(1) -0.806(1) -0.403(1) 0.084(5) Uani d . 1.00 .
C(23) -0.134(1) -0.6986(10) -0.2197(10) 0.071(4) Uani d . 1.00 .
C(24) -0.1055(10) -0.5966(8) -0.2236(8) 0.061(3) Uani d . 1.00 .
C(26) 0.239(1) -0.4373(10) 0.1298(8) 0.066(3) Uani d . 1.00 .
C(27) 0.340(1) -0.449(1) 0.1667(8) 0.075(4) Uani d . 1.00 .
C(29) 0.481(1) -0.475(1) 0.320(1) 0.090(5) Uani d . 1.00 .
C(30) 0.587(1) -0.369(1) 0.381(1) 0.091(5) Uani d . 1.00 .
C(32) 0.657(1) -0.204(1) 0.4943(9) 0.078(4) Uani d . 1.00 .
C(33) 0.600(1) -0.160(1) 0.419(1) 0.084(4) Uani d . 1.00 .
C(35) 0.405(1) -0.1732(9) 0.312(1) 0.084(4) Uani d . 1.00 .
C(36) 0.331(1) -0.2563(9) 0.2067(9) 0.069(3) Uani d . 1.00 .
C(37) -0.0488(10) -0.2093(9) 0.0134(9) 0.062(3) Uani d . 1.00 .
C(38) -0.2155(9) -0.5701(8) -0.1666(7) 0.051(3) Uani d . 1.00 .
C(39) 0.1597(9) -0.3792(8) 0.2063(8) 0.053(3) Uani d . 1.00 .
C(40) -0.0389(10) -0.2998(9) 0.0132(8) 0.058(3) Uani d . 1.00 .
C(41) -0.1217(9) -0.3863(9) -0.0727(8) 0.055(3) Uani d . 1.00 .
C(42) -0.1175(9) -0.4723(8) -0.0741(7) 0.054(3) Uani d . 1.00 .
C(43) -0.0240(9) -0.4692(8) 0.0172(8) 0.055(3) Uani d . 1.00 .
C(44) 0.0615(9) -0.3827(8) 0.1065(7) 0.051(3) Uani d . 1.00 .
C(45) 0.0522(9) -0.2999(8) 0.1028(7) 0.056(3) Uani d . 1.00 .
C(56) 1.139(1) -0.0018(9) 0.5329(9) 0.063(3) Uani d . 1.00 .
C(57) 1.217(1) -0.040(1) 0.553(1) 0.073(4) Uani d . 1.00 .
C(59) 1.246(1) -0.180(1) 0.596(1) 0.095(5) Uani d . 1.00 .
C(60) 1.177(1) -0.255(1) 0.486(1) 0.083(5) Uani d . 1.00 .
C(62) 0.973(1) -0.3730(10) 0.327(1) 0.086(5) Uani d . 1.00 .
C(63) 0.935(1) -0.3084(10) 0.2668(9) 0.077(4) Uani d . 1.00 .
C(65) 0.860(1) -0.1995(9) 0.2742(9) 0.070(4) Uani d . 1.00 .
C(66) 0.967(1) -0.0971(9) 0.3457(8) 0.065(3) Uani d . 1.00 .
C(68) 1.305(1) 0.3406(10) 0.6990(9) 0.070(4) Uani d . 1.00 .
C(69) 1.380(1) 0.342(1) 0.808(1) 0.084(4) Uani d . 1.00 .
C(71) 1.560(1) 0.514(1) 0.912(1) 0.092(5) Uani d . 1.00 .
C(72) 1.603(1) 0.615(1) 0.981(1) 0.093(4) Uani d . 1.00 .
C(74) 1.517(1) 0.692(1) 0.856(1) 0.085(4) Uani d . 1.00 .
C(75) 1.401(1) 0.685(1) 0.779(1) 0.085(5) Uani d . 1.00 .
C(77) 1.284(1) 0.5211(10) 0.6369(9) 0.069(4) Uani d . 1.00 .
C(78) 1.191(1) 0.4125(9) 0.6003(7) 0.065(3) Uani d . 1.00 .
C(80) 0.879(1) 0.2460(9) 0.2523(9) 0.068(3) Uani d . 1.00 .
C(81) 0.856(1) 0.328(1) 0.260(1) 0.082(4) Uani d . 1.00 .
C(83) 0.760(1) 0.341(1) 0.081(1) 0.086(5) Uani d . 1.00 .
C(84) 0.642(1) 0.298(1) -0.022(1) 0.079(5) Uani d . 1.00 .
C(86) 0.590(2) 0.133(1) -0.116(1) 0.100(6) Uani d . 1.00 .
C(87) 0.543(1) 0.026(1) -0.1159(9) 0.088(5) Uani d . 1.00 .
C(89) 0.719(1) 0.049(1) 0.048(1) 0.082(5) Uani d . 1.00 .
C(90) 0.772(1) 0.063(1) 0.1638(9) 0.069(4) Uani d . 1.00 .
C(91) 0.9383(10) -0.0687(8) 0.4865(9) 0.058(3) Uani d . 1.00 .
C(92) 1.118(1) 0.2913(9) 0.6781(8) 0.060(3) Uani d . 1.00 .
C(93) 0.7528(9) 0.1204(8) 0.2986(7) 0.053(3) Uani d . 1.00 .
C(94) 0.9406(9) 0.0268(8) 0.4851(8) 0.057(3) Uani d . 1.00 .
C(95) 1.0265(9) 0.1124(8) 0.5734(7) 0.056(3) Uani d . 1.00 .
C(96) 1.0254(9) 0.2007(9) 0.5767(8) 0.058(3) Uani d . 1.00 .
C(97) 0.938(1) 0.2013(9) 0.4864(8) 0.058(3) Uani d . 1.00 .
C(98) 0.8515(9) 0.1181(8) 0.3952(7) 0.053(3) Uani d . 1.00 .
C(99) 0.8523(9) 0.0297(8) 0.3940(7) 0.055(3) Uani d . 1.00 .
H(2a) 0.0385 -0.1177 -0.1316 0.0890 Uiso calc C2 1.00 .
H(2b) -0.0397 -0.2279 -0.1445 0.0890 Uiso calc C2 1.00 .
H(3a) -0.1934 -0.2107 -0.1992 0.0984 Uiso calc C3 1.00 .
H(3b) -0.1484 -0.1751 -0.2679 0.0984 Uiso calc C3 1.00 .
H(4) -0.1848 -0.0721 -0.1898 0.0805 Uiso calc N4 1.00 .
H(5a) 0.0073 0.0147 -0.1944 0.1071 Uiso calc C5 1.00 .
H(5b) -0.1163 -0.0082 -0.2805 0.1071 Uiso calc C5 1.00 .
H(6a) -0.0955 0.1137 -0.1691 0.1068 Uiso calc C6 1.00 .
H(6b) 0.0171 0.1662 -0.1664 0.1068 Uiso calc C6 1.00 .
H(7) 0.0332 0.1767 0.0005 0.1004 Uiso calc N7 1.00 .
H(8a) 0.1905 0.1648 -0.0291 0.1068 Uiso calc C8 1.00 .
H(8b) 0.2085 0.2620 0.0216 0.1068 Uiso calc C8 1.00 .
H(9a) 0.2385 0.2189 0.1709 0.0965 Uiso calc C9 1.00 .
H(9b) 0.3236 0.2123 0.1516 0.0965 Uiso calc C9 1.00 .
H(10) 0.2017 0.0695 0.1793 0.0818 Uiso calc N10 1.00 .
H(11a) 0.2120 0.0275 0.0112 0.0838 Uiso calc C11 1.00 .
H(11b) 0.3050 0.0458 0.1268 0.0838 Uiso calc C11 1.00 .
H(12a) 0.1680 -0.0934 0.1278 0.0779 Uiso calc C12 1.00 .
H(12b) 0.1704 -0.1249 0.0344 0.0779 Uiso calc C12 1.00 .
H(14a) -0.2341 -0.4736 -0.2906 0.0731 Uiso calc C14 1.00 .
H(14b) -0.1152 -0.4483 -0.2677 0.0731 Uiso calc C14 1.00 .
H(15a) -0.2093 -0.5597 -0.4278 0.0877 Uiso calc C15 1.00 .
H(15b) -0.2539 -0.4880 -0.4466 0.0877 Uiso calc C15 1.00 .
H(16) -0.4214 -0.6052 -0.4660 0.0834 Uiso calc N16 1.00 .
H(17a) -0.5182 -0.7162 -0.6209 0.1071 Uiso calc C17 1.00 .
H(17b) -0.4131 -0.6325 -0.6172 0.1071 Uiso calc C17 1.00 .
H(18a) -0.3164 -0.7162 -0.5615 0.1100 Uiso calc C18 1.00 .
H(18b) -0.4404 -0.7904 -0.6635 0.1100 Uiso calc C18 1.00 .
H(19) -0.5059 -0.8703 -0.5728 0.0856 Uiso calc N19 1.00 .
H(20a) -0.4004 -0.9336 -0.4979 0.0934 Uiso calc C20 1.00 .
H(20b) -0.3524 -0.8869 -0.5618 0.0934 Uiso calc C20 1.00 .
H(21a) -0.1890 -0.7483 -0.4131 0.1010 Uiso calc C21 1.00 .
H(21b) -0.1968 -0.8424 -0.3833 0.1010 Uiso calc C21 1.00 .
H(22) -0.2808 -0.8338 -0.3030 0.0768 Uiso calc N22 1.00 .
H(23a) -0.1399 -0.7071 -0.1627 0.0856 Uiso calc C23 1.00 .
H(23b) -0.0723 -0.7055 -0.2094 0.0856 Uiso calc C23 1.00 .
H(24a) -0.0856 -0.5844 -0.2721 0.0728 Uiso calc C24 1.00 .
H(24b) -0.0400 -0.5496 -0.1555 0.0728 Uiso calc C24 1.00 .
H(26a) 0.1739 -0.4987 0.1151 0.0786 Uiso calc C26 1.00 .
H(26b) 0.2199 -0.4205 0.0674 0.0786 Uiso calc C26 1.00 .
H(27a) 0.4051 -0.3893 0.1793 0.0897 Uiso calc C27 1.00 .
H(27b) 0.3181 -0.5025 0.1152 0.0897 Uiso calc C27 1.00 .
H(28) 0.3057 -0.5339 0.2520 0.0753 Uiso calc N28 1.00 .
H(29a) 0.4812 -0.5121 0.3657 0.1077 Uiso calc C29 1.00 .
H(29b) 0.4839 -0.5047 0.2681 0.1077 Uiso calc C29 1.00 .
H(30a) 0.5923 -0.3356 0.3332 0.1095 Uiso calc C30 1.00 .
H(30b) 0.6550 -0.3717 0.4221 0.1095 Uiso calc C30 1.00 .
H(31) 0.5940 -0.3360 0.5108 0.0882 Uiso calc N31 1.00 .
H(32a) 0.6719 -0.1792 0.5599 0.0935 Uiso calc C32 1.00 .
H(32b) 0.7287 -0.1850 0.5041 0.0935 Uiso calc C32 1.00 .
H(33a) 0.5892 -0.1810 0.3550 0.1007 Uiso calc C33 1.00 .
H(33b) 0.6483 -0.0891 0.4482 0.1007 Uiso calc C33 1.00 .
H(34) 0.4963 -0.1668 0.4621 0.0840 Uiso calc N34 1.00 .
H(35a) 0.3551 -0.1684 0.3261 0.1006 Uiso calc C35 1.00 .
H(35b) 0.4519 -0.1116 0.3080 0.1006 Uiso calc C35 1.00 .
H(36a) 0.3808 -0.2545 0.1885 0.0824 Uiso calc C36 1.00 .
H(36b) 0.2753 -0.2443 0.1546 0.0824 Uiso calc C36 1.00 .
H(37a) -0.0238 -0.1797 0.0819 0.0741 Uiso calc C37 1.00 .
H(37b) -0.1291 -0.2323 -0.0357 0.0741 Uiso calc C37 1.00 .
H(38a) -0.2873 -0.5737 -0.1950 0.0614 Uiso calc C38 1.00 .
H(38b) -0.2188 -0.6236 -0.1403 0.0614 Uiso calc C38 1.00 .
H(39a) 0.1284 -0.4424 0.2152 0.0638 Uiso calc C39 1.00 .
H(39b) 0.1850 -0.3290 0.2633 0.0638 Uiso calc C39 1.00 .
H(41) -0.1841 -0.3875 -0.1332 0.0665 Uiso calc C41 1.00 .
H(43) -0.0192 -0.5265 0.0180 0.0657 Uiso calc C43 1.00 .
H(45) 0.1093 -0.2411 0.1630 0.0669 Uiso calc C45 1.00 .
H(56a) 1.1567 0.0493 0.5030 0.0749 Uiso calc C56 1.00 .
H(56b) 1.1548 0.0251 0.5977 0.0749 Uiso calc C56 1.00 .
H(57a) 1.2964 0.0114 0.6060 0.0872 Uiso calc C57 1.00 .
H(57b) 1.2095 -0.0593 0.4902 0.0872 Uiso calc C57 1.00 .
H(58) 1.2010 -0.1054 0.6552 0.0810 Uiso calc N58 1.00 .
H(59a) 1.3237 -0.1329 0.6185 0.1140 Uiso calc C59 1.00 .
H(59b) 1.2468 -0.2148 0.6441 0.1140 Uiso calc C59 1.00 .
H(60a) 1.2087 -0.2951 0.4918 0.0997 Uiso calc C60 1.00 .
H(60b) 1.1865 -0.2186 0.4405 0.0997 Uiso calc C60 1.00 .
H(61) 1.0434 -0.3673 0.4749 0.0840 Uiso calc N61 1.00 .
H(62a) 1.0121 -0.3894 0.3054 0.1033 Uiso calc C62 1.00 .
H(62b) 0.9058 -0.4326 0.3122 0.1033 Uiso calc C62 1.00 .
H(63a) 0.8791 -0.3456 0.1939 0.0928 Uiso calc C63 1.00 .
H(63b) 1.0012 -0.2507 0.2776 0.0928 Uiso calc C63 1.00 .
H(64) 0.8079 -0.3349 0.2861 0.0783 Uiso calc N64 1.00 .
H(65a) 0.8404 -0.2069 0.2050 0.0835 Uiso calc C65 1.00 .
H(65b) 0.7971 -0.2063 0.2749 0.0835 Uiso calc C65 1.00 .
H(66a) 0.9472 -0.0492 0.3257 0.0780 Uiso calc C66 1.00 .
H(66b) 1.0267 -0.0874 0.3380 0.0780 Uiso calc C66 1.00 .
H(68a) 1.2585 0.2745 0.6516 0.0840 Uiso calc C68 1.00 .
H(68b) 1.3541 0.3845 0.6814 0.0840 Uiso calc C68 1.00 .
H(69a) 1.4348 0.3280 0.8122 0.1005 Uiso calc C69 1.00 .
H(69b) 1.3315 0.2915 0.8227 0.1005 Uiso calc C69 1.00 .
H(70) 1.4576 0.4272 0.9520 0.0898 Uiso calc N70 1.00 .
H(71a) 1.6145 0.4949 0.9482 0.1102 Uiso calc C71 1.00 .
H(71b) 1.5519 0.5195 0.8479 0.1102 Uiso calc C71 1.00 .
H(72a) 1.6728 0.6657 0.9895 0.1125 Uiso calc C72 1.00 .
H(72b) 1.6197 0.6110 1.0471 0.1125 Uiso calc C72 1.00 .
H(73) 1.5195 0.6799 0.9831 0.0962 Uiso calc N73 1.00 .
H(74a) 1.5777 0.7607 0.8936 0.1016 Uiso calc C74 1.00 .
H(74b) 1.5335 0.6634 0.8165 0.1016 Uiso calc C74 1.00 .
H(75a) 1.4048 0.7118 0.7263 0.1015 Uiso calc C75 1.00 .
H(75b) 1.3888 0.7212 0.8157 0.1015 Uiso calc C75 1.00 .
H(76) 1.2336 0.5734 0.7082 0.0905 Uiso calc N76 1.00 .
H(77a) 1.2591 0.5477 0.5818 0.0832 Uiso calc C77 1.00 .
H(77b) 1.3549 0.5274 0.6557 0.0832 Uiso calc C77 1.00 .
H(78a) 1.1811 0.3761 0.5435 0.0782 Uiso calc C78 1.00 .
H(78b) 1.1185 0.4059 0.5778 0.0782 Uiso calc C78 1.00 .
H(80a) 0.9427 0.2576 0.3197 0.0816 Uiso calc C80 1.00 .
H(80b) 0.8989 0.2478 0.2038 0.0816 Uiso calc C80 1.00 .
H(81a) 0.9201 0.3895 0.2718 0.0985 Uiso calc C81 1.00 .
H(81b) 0.8501 0.3345 0.3168 0.0985 Uiso calc C81 1.00 .
H(82) 0.7115 0.3345 0.1772 0.0875 Uiso calc N82 1.00 .
H(83a) 0.8009 0.4118 0.1031 0.1026 Uiso calc C83 1.00 .
H(83b) 0.8041 0.3204 0.0714 0.1026 Uiso calc C83 1.00 .
H(84a) 0.6536 0.3162 -0.0748 0.0944 Uiso calc C84 1.00 .
H(84b) 0.6017 0.3242 -0.0148 0.0944 Uiso calc C84 1.00 .
H(85) 0.4899 0.1625 -0.0927 0.0871 Uiso calc N85 1.00 .
H(86a) 0.5488 0.1325 -0.1866 0.1202 Uiso calc C86 1.00 .
H(86b) 0.6710 0.1665 -0.0864 0.1202 Uiso calc C86 1.00 .
H(87a) 0.5616 -0.0057 -0.1505 0.1056 Uiso calc C87 1.00 .
H(87b) 0.4610 -0.0089 -0.1508 0.1056 Uiso calc C87 1.00 .
H(88) 0.5541 -0.0329 0.0012 0.0811 Uiso calc N88 1.00 .
H(89a) 0.7157 -0.0057 0.0169 0.0980 Uiso calc C89 1.00 .
H(89b) 0.7655 0.1079 0.0407 0.0980 Uiso calc C89 1.00 .
H(90a) 0.8509 0.0800 0.1980 0.0828 Uiso calc C90 1.00 .
H(90b) 0.7281 0.0018 0.1704 0.0828 Uiso calc C90 1.00 .
H(91a) 0.8591 -0.1226 0.4380 0.0694 Uiso calc C91 1.00 .
H(91b) 0.9648 -0.0717 0.5555 0.0694 Uiso calc C91 1.00 .
H(92a) 1.1437 0.2672 0.7350 0.0714 Uiso calc C92 1.00 .
H(92b) 1.0804 0.3220 0.6840 0.0714 Uiso calc C92 1.00 .
H(93a) 0.7441 0.1697 0.3223 0.0642 Uiso calc C93 1.00 .
H(93b) 0.6824 0.0567 0.2676 0.0642 Uiso calc C93 1.00 .
H(95) 1.0877 0.1116 0.6331 0.0667 Uiso calc C95 1.00 .
H(97) 0.9374 0.2607 0.4869 0.0696 Uiso calc C97 1.00 .
H(99) 0.7939 -0.0277 0.3325 0.0660 Uiso calc C99 1.00 .
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 66 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 144 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 36 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 42 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Zn 0 6 0.284 1.430
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(2a) Zn(1) N(1) 106.1(6) 1_555 1_555 1_555 yes
O(2a) Zn(1) N(4) 125.8(6) 1_555 1_555 1_555 yes
O(2a) Zn(1) N(7) 112.9(6) 1_555 1_555 1_555 yes
O(2a) Zn(1) N(10) 101.0(6) 1_555 1_555 1_555 yes
N(1) Zn(1) N(4) 82.4(3) 1_555 1_555 1_555 yes
N(1) Zn(1) N(7) 139.9(4) 1_555 1_555 1_555 yes
N(1) Zn(1) N(10) 81.1(3) 1_555 1_555 1_555 yes
N(4) Zn(1) N(7) 82.5(4) 1_555 1_555 1_555 yes
N(4) Zn(1) N(10) 133.1(4) 1_555 1_555 1_555 yes
N(7) Zn(1) N(10) 82.6(4) 1_555 1_555 1_555 yes
O(6a) Zn(2) N(13) 98.2(4) 1_555 1_555 1_555 yes
O(6a) Zn(2) N(16) 121.5(4) 1_555 1_555 1_555 yes
O(6a) Zn(2) N(19) 122.5(4) 1_555 1_555 1_555 yes
O(6a) Zn(2) N(22) 102.5(4) 1_555 1_555 1_555 yes
N(13) Zn(2) N(16) 81.2(3) 1_555 1_555 1_555 yes
N(13) Zn(2) N(19) 138.5(3) 1_555 1_555 1_555 yes
N(13) Zn(2) N(22) 80.5(3) 1_555 1_555 1_555 yes
N(16) Zn(2) N(19) 83.7(4) 1_555 1_555 1_555 yes
N(16) Zn(2) N(22) 134.2(4) 1_555 1_555 1_555 yes
N(19) Zn(2) N(22) 82.9(4) 1_555 1_555 1_555 yes
O(1w) Zn(3) N(25) 107.3(4) 1_555 1_555 1_555 yes
O(1w) Zn(3) N(28) 116.0(4) 1_555 1_555 1_555 yes
O(1w) Zn(3) N(31) 112.8(4) 1_555 1_555 1_555 yes
O(1w) Zn(3) N(34) 107.3(4) 1_555 1_555 1_555 yes
N(25) Zn(3) N(28) 82.3(3) 1_555 1_555 1_555 yes
N(25) Zn(3) N(31) 139.8(3) 1_555 1_555 1_555 yes
N(25) Zn(3) N(34) 84.2(4) 1_555 1_555 1_555 yes
N(28) Zn(3) N(31) 83.5(4) 1_555 1_555 1_555 yes
N(28) Zn(3) N(34) 136.7(4) 1_555 1_555 1_555 yes
N(31) Zn(3) N(34) 80.9(4) 1_555 1_555 1_555 yes
O(10a) Zn(4) N(55) 98.2(4) 1_555 1_555 1_555 yes
O(10a) Zn(4) N(58) 121.8(4) 1_555 1_555 1_555 yes
O(10a) Zn(4) N(61) 123.8(4) 1_555 1_555 1_555 yes
O(10a) Zn(4) N(64) 102.0(4) 1_555 1_555 1_555 yes
N(55) Zn(4) N(58) 81.1(3) 1_555 1_555 1_555 yes
N(55) Zn(4) N(61) 137.4(3) 1_555 1_555 1_555 yes
N(55) Zn(4) N(64) 82.3(3) 1_555 1_555 1_555 yes
N(58) Zn(4) N(61) 82.1(4) 1_555 1_555 1_555 yes
N(58) Zn(4) N(64) 134.8(3) 1_555 1_555 1_555 yes
N(61) Zn(4) N(64) 82.4(4) 1_555 1_555 1_555 yes
O(14a) Zn(5) N(67) 108.1(6) 1_555 1_555 1_555 yes
O(14a) Zn(5) N(70) 126.1(6) 1_555 1_555 1_555 yes
O(14a) Zn(5) N(73) 112.5(6) 1_555 1_555 1_555 yes
O(14a) Zn(5) N(76) 101.9(6) 1_555 1_555 1_555 yes
N(67) Zn(5) N(70) 82.4(3) 1_555 1_555 1_555 yes
N(67) Zn(5) N(73) 138.4(4) 1_555 1_555 1_555 yes
N(67) Zn(5) N(76) 81.3(4) 1_555 1_555 1_555 yes
N(70) Zn(5) N(73) 80.9(4) 1_555 1_555 1_555 yes
N(70) Zn(5) N(76) 132.0(4) 1_555 1_555 1_555 yes
N(73) Zn(5) N(76) 82.2(4) 1_555 1_555 1_555 yes
O(2w) Zn(6) N(79) 107.0(3) 1_555 1_555 1_555 yes
O(2w) Zn(6) N(82) 107.3(4) 1_555 1_555 1_555 yes
O(2w) Zn(6) N(85) 112.8(4) 1_555 1_555 1_555 yes
O(2w) Zn(6) N(88) 116.1(4) 1_555 1_555 1_555 yes
N(79) Zn(6) N(82) 82.6(4) 1_555 1_555 1_555 yes
N(79) Zn(6) N(85) 140.1(4) 1_555 1_555 1_555 yes
N(79) Zn(6) N(88) 82.2(3) 1_555 1_555 1_555 yes
N(82) Zn(6) N(85) 82.7(4) 1_555 1_555 1_555 yes
N(82) Zn(6) N(88) 136.5(4) 1_555 1_555 1_555 yes
N(85) Zn(6) N(88) 83.3(4) 1_555 1_555 1_555 yes
Zn(1) O(2a) N(1a) 118(2) 1_555 1_555 1_555 yes
Zn(2) O(6a) N(5a) 115.3(9) 1_555 1_555 1_555 yes
Zn(4) O(10a) N(9a) 113.3(9) 1_555 1_555 1_555 yes
Zn(5) O(14a) N(13a) 120(1) 1_555 1_555 1_555 yes
Zn(1) N(1) C(2) 102.9(6) 1_555 1_555 1_555 yes
Zn(1) N(1) C(12) 105.2(6) 1_555 1_555 1_555 yes
Zn(1) N(1) C(37) 110.6(6) 1_555 1_555 1_555 yes
C(2) N(1) C(12) 111.7(9) 1_555 1_555 1_555 yes
C(2) N(1) C(37) 113.9(9) 1_555 1_555 1_555 yes
C(12) N(1) C(37) 111.9(8) 1_555 1_555 1_555 yes
O(2a) N(1a) O(3a) 142(2) 1_555 1_555 1_555 yes
O(2a) N(1a) O(4a) 112(2) 1_555 1_555 1_555 yes
O(3a) N(1a) O(4a) 105(1) 1_555 1_555 1_555 yes
Zn(1) N(4) C(3) 109.6(6) 1_555 1_555 1_555 yes
Zn(1) N(4) C(5) 107.9(8) 1_555 1_555 1_555 yes
C(3) N(4) C(5) 115(1) 1_555 1_555 1_555 yes
O(6a) N(5a) O(7a) 124(1) 1_555 1_555 1_555 yes
O(6a) N(5a) O(8a) 115(1) 1_555 1_555 1_555 yes
O(7a) N(5a) O(8a) 120(1) 1_555 1_555 1_555 yes
Zn(1) N(7) C(6) 109.0(9) 1_555 1_555 1_555 yes
Zn(1) N(7) C(8) 107.1(8) 1_555 1_555 1_555 yes
C(6) N(7) C(8) 112(1) 1_555 1_555 1_555 yes
O(10a) N(9a) O(11a) 121(1) 1_555 1_555 1_555 yes
O(10a) N(9a) O(12a) 116(1) 1_555 1_555 1_555 yes
O(11a) N(9a) O(12a) 121(1) 1_555 1_555 1_555 yes
Zn(1) N(10) C(9) 109.8(7) 1_555 1_555 1_555 yes
Zn(1) N(10) C(11) 105.8(7) 1_555 1_555 1_555 yes
C(9) N(10) C(11) 114(1) 1_555 1_555 1_555 yes
Zn(2) N(13) C(14) 106.5(6) 1_555 1_555 1_555 yes
Zn(2) N(13) C(24) 104.3(6) 1_555 1_555 1_555 yes
Zn(2) N(13) C(38) 108.8(6) 1_555 1_555 1_555 yes
C(14) N(13) C(24) 113.4(8) 1_555 1_555 1_555 yes
C(14) N(13) C(38) 111.7(8) 1_555 1_555 1_555 yes
C(24) N(13) C(38) 111.6(8) 1_555 1_555 1_555 yes
O(14a) N(13a) O(15a) 109(1) 1_555 1_555 1_555 yes
O(14a) N(13a) O(16a) 145(2) 1_555 1_555 1_555 yes
O(15a) N(13a) O(16a) 104(1) 1_555 1_555 1_555 yes
Zn(2) N(16) C(15) 106.0(7) 1_555 1_555 1_555 yes
Zn(2) N(16) C(17) 108.6(8) 1_555 1_555 1_555 yes
C(15) N(16) C(17) 114(1) 1_555 1_555 1_555 yes
O(18a) N(17a) O(19a) 121(1) 1_555 1_555 1_555 yes
O(18a) N(17a) O(20a) 120(1) 1_555 1_555 1_555 yes
O(19a) N(17a) O(20a) 118(1) 1_555 1_555 1_555 yes
Zn(2) N(19) C(18) 105.1(7) 1_555 1_555 1_555 yes
Zn(2) N(19) C(20) 108.1(7) 1_555 1_555 1_555 yes
C(18) N(19) C(20) 113(1) 1_555 1_555 1_555 yes
O(22a) N(21a) O(23a) 114(1) 1_555 1_555 1_555 yes
O(22a) N(21a) O(24a) 116(1) 1_555 1_555 1_555 yes
O(23a) N(21a) O(24a) 127(1) 1_555 1_555 1_555 yes
Zn(2) N(22) C(21) 105.8(7) 1_555 1_555 1_555 yes
Zn(2) N(22) C(23) 111.4(7) 1_555 1_555 1_555 yes
C(21) N(22) C(23) 114.9(10) 1_555 1_555 1_555 yes
Zn(3) N(25) C(26) 104.6(6) 1_555 1_555 1_555 yes
Zn(3) N(25) C(36) 103.2(6) 1_555 1_555 1_555 yes
Zn(3) N(25) C(39) 110.1(5) 1_555 1_555 1_555 yes
C(26) N(25) C(36) 112.3(9) 1_555 1_555 1_555 yes
C(26) N(25) C(39) 112.4(8) 1_555 1_555 1_555 yes
C(36) N(25) C(39) 113.4(9) 1_555 1_555 1_555 yes
O(26a) N(25a) O(27a) 116(1) 1_555 1_555 1_555 yes
O(26a) N(25a) O(28a) 120(1) 1_555 1_555 1_555 yes
O(27a) N(25a) O(28a) 123(1) 1_555 1_555 1_555 yes
Zn(3) N(28) C(27) 103.9(7) 1_555 1_555 1_555 yes
Zn(3) N(28) C(29) 109.1(8) 1_555 1_555 1_555 yes
C(27) N(28) C(29) 113(1) 1_555 1_555 1_555 yes
O(30a) N(29a) O(31a) 120(1) 1_555 1_555 1_555 yes
O(30a) N(29a) O(32a) 117(1) 1_555 1_555 1_555 yes
O(31a) N(29a) O(32a) 120(1) 1_555 1_555 1_555 yes
Zn(3) N(31) C(30) 105.3(7) 1_555 1_555 1_555 yes
Zn(3) N(31) C(32) 108.9(8) 1_555 1_555 1_555 yes
C(30) N(31) C(32) 118(1) 1_555 1_555 1_555 yes
O(34a) N(33a) O(35a) 117(1) 1_555 1_555 1_555 yes
O(34a) N(33a) O(36a) 122(1) 1_555 1_555 1_555 yes
O(35a) N(33a) O(36a) 119(1) 1_555 1_555 1_555 yes
Zn(3) N(34) C(33) 105.5(8) 1_555 1_555 1_555 yes
Zn(3) N(34) C(35) 108.3(7) 1_555 1_555 1_555 yes
C(33) N(34) C(35) 116(1) 1_555 1_555 1_555 yes
O(38a) N(37a) O(39a) 127(1) 1_555 1_555 1_555 yes
O(38a) N(37a) O(40a) 116(1) 1_555 1_555 1_555 yes
O(39a) N(37a) O(40a) 115(1) 1_555 1_555 1_555 yes
O(42a) N(41a) O(43a) 116(1) 1_555 1_555 1_555 yes
O(42a) N(41a) O(44a) 123(1) 1_555 1_555 1_555 yes
O(43a) N(41a) O(44a) 119(1) 1_555 1_555 1_555 yes
O(46a) N(45a) O(47a) 114(1) 1_555 1_555 1_555 yes
O(46a) N(45a) O(48a) 118(1) 1_555 1_555 1_555 yes
O(47a) N(45a) O(48a) 126(1) 1_555 1_555 1_555 yes
Zn(4) N(55) C(56) 106.5(6) 1_555 1_555 1_555 yes
Zn(4) N(55) C(66) 102.9(6) 1_555 1_555 1_555 yes
Zn(4) N(55) C(91) 109.2(5) 1_555 1_555 1_555 yes
C(56) N(55) C(66) 112.5(8) 1_555 1_555 1_555 yes
C(56) N(55) C(91) 111.6(8) 1_555 1_555 1_555 yes
C(66) N(55) C(91) 113.5(8) 1_555 1_555 1_555 yes
Zn(4) N(58) C(57) 105.5(7) 1_555 1_555 1_555 yes
Zn(4) N(58) C(59) 109.5(8) 1_555 1_555 1_555 yes
C(57) N(58) C(59) 114(1) 1_555 1_555 1_555 yes
Zn(4) N(61) C(60) 107.6(7) 1_555 1_555 1_555 yes
Zn(4) N(61) C(62) 108.1(8) 1_555 1_555 1_555 yes
Zn(4) N(61) H(61) 107.9(7) 1_555 1_555 1_555 no
C(60) N(61) C(62) 117(1) 1_555 1_555 1_555 yes
C(60) N(61) H(61) 107(1) 1_555 1_555 1_555 no
C(62) N(61) H(61) 107.9(10) 1_555 1_555 1_555 no
Zn(4) N(64) C(63) 105.6(7) 1_555 1_555 1_555 yes
Zn(4) N(64) C(65) 109.8(7) 1_555 1_555 1_555 yes
Zn(4) N(64) H(64) 108.6(7) 1_555 1_555 1_555 no
C(63) N(64) C(65) 115.7(9) 1_555 1_555 1_555 yes
C(63) N(64) H(64) 108.5(9) 1_555 1_555 1_555 no
C(65) N(64) H(64) 108(1) 1_555 1_555 1_555 no
Zn(5) N(67) C(68) 103.7(6) 1_555 1_555 1_555 yes
Zn(5) N(67) C(78) 106.4(6) 1_555 1_555 1_555 yes
Zn(5) N(67) C(92) 109.9(6) 1_555 1_555 1_555 yes
C(68) N(67) C(78) 112.7(9) 1_555 1_555 1_555 yes
C(68) N(67) C(92) 114.1(9) 1_555 1_555 1_555 yes
C(78) N(67) C(92) 109.7(8) 1_555 1_555 1_555 yes
Zn(5) N(70) C(69) 108.3(7) 1_555 1_555 1_555 yes
Zn(5) N(70) C(71) 107.9(8) 1_555 1_555 1_555 yes
Zn(5) N(70) H(70) 108.1(9) 1_555 1_555 1_555 no
C(69) N(70) C(71) 116(1) 1_555 1_555 1_555 yes
C(69) N(70) H(70) 108(1) 1_555 1_555 1_555 no
C(71) N(70) H(70) 108.1(10) 1_555 1_555 1_555 no
Zn(5) N(73) C(72) 108.5(9) 1_555 1_555 1_555 yes
Zn(5) N(73) C(74) 105.3(7) 1_555 1_555 1_555 yes
C(72) N(73) C(74) 114(1) 1_555 1_555 1_555 yes
Zn(5) N(76) C(75) 110.4(8) 1_555 1_555 1_555 yes
Zn(5) N(76) C(77) 105.4(8) 1_555 1_555 1_555 yes
C(75) N(76) C(77) 115(1) 1_555 1_555 1_555 yes
Zn(6) N(79) C(80) 104.2(6) 1_555 1_555 1_555 yes
Zn(6) N(79) C(90) 104.4(6) 1_555 1_555 1_555 yes
Zn(6) N(79) C(93) 109.4(6) 1_555 1_555 1_555 yes
C(80) N(79) C(90) 111.9(10) 1_555 1_555 1_555 yes
C(80) N(79) C(93) 114.1(8) 1_555 1_555 1_555 yes
C(90) N(79) C(93) 112.1(8) 1_555 1_555 1_555 yes
Zn(6) N(82) C(81) 110.2(7) 1_555 1_555 1_555 yes
Zn(6) N(82) C(83) 105.1(9) 1_555 1_555 1_555 yes
C(81) N(82) C(83) 114(1) 1_555 1_555 1_555 yes
Zn(6) N(85) C(84) 107.8(7) 1_555 1_555 1_555 yes
Zn(6) N(85) C(86) 106.1(7) 1_555 1_555 1_555 yes
C(84) N(85) C(86) 114(1) 1_555 1_555 1_555 yes
Zn(6) N(88) C(87) 108.2(8) 1_555 1_555 1_555 yes
Zn(6) N(88) C(89) 105.0(8) 1_555 1_555 1_555 yes
C(87) N(88) C(89) 114(1) 1_555 1_555 1_555 yes
N(1) C(2) C(3) 112(1) 1_555 1_555 1_555 yes
N(4) C(3) C(2) 110(1) 1_555 1_555 1_555 yes
N(4) C(5) C(6) 107(1) 1_555 1_555 1_555 yes
N(7) C(6) C(5) 109(1) 1_555 1_555 1_555 yes
N(7) C(8) C(9) 108(1) 1_555 1_555 1_555 yes
N(10) C(9) C(8) 108(1) 1_555 1_555 1_555 yes
N(10) C(11) C(12) 106.9(10) 1_555 1_555 1_555 yes
N(1) C(12) C(11) 112.6(8) 1_555 1_555 1_555 yes
N(13) C(14) C(15) 110.0(9) 1_555 1_555 1_555 yes
N(16) C(15) C(14) 110.5(10) 1_555 1_555 1_555 yes
N(16) C(17) C(18) 109(1) 1_555 1_555 1_555 yes
N(19) C(18) C(17) 109(1) 1_555 1_555 1_555 yes
N(19) C(20) C(21) 111.0(9) 1_555 1_555 1_555 yes
N(22) C(21) C(20) 108(1) 1_555 1_555 1_555 yes
N(22) C(23) C(24) 110.9(9) 1_555 1_555 1_555 yes
N(13) C(24) C(23) 113.7(9) 1_555 1_555 1_555 yes
N(25) C(26) C(27) 112.3(9) 1_555 1_555 1_555 yes
N(28) C(27) C(26) 107.4(10) 1_555 1_555 1_555 yes
N(28) C(29) C(30) 109(1) 1_555 1_555 1_555 yes
N(31) C(30) C(29) 112(1) 1_555 1_555 1_555 yes
N(31) C(32) C(33) 109.8(10) 1_555 1_555 1_555 yes
N(34) C(33) C(32) 108(1) 1_555 1_555 1_555 yes
N(34) C(35) C(36) 110(1) 1_555 1_555 1_555 yes
N(25) C(36) C(35) 112.8(10) 1_555 1_555 1_555 yes
N(1) C(37) C(40) 116.6(9) 1_555 1_555 1_555 yes
N(13) C(38) C(42) 115.7(8) 1_555 1_555 1_555 yes
N(25) C(39) C(44) 116.5(7) 1_555 1_555 1_555 yes
C(37) C(40) C(41) 121.1(9) 1_555 1_555 1_555 yes
C(37) C(40) C(45) 121.0(10) 1_555 1_555 1_555 yes
C(41) C(40) C(45) 117.8(10) 1_555 1_555 1_555 yes
C(40) C(41) C(42) 122.6(9) 1_555 1_555 1_555 yes
C(38) C(42) C(41) 121.7(9) 1_555 1_555 1_555 yes
C(38) C(42) C(43) 120.1(9) 1_555 1_555 1_555 yes
C(41) C(42) C(43) 117.9(9) 1_555 1_555 1_555 yes
C(42) C(43) C(44) 121.2(9) 1_555 1_555 1_555 yes
C(39) C(44) C(43) 121.8(9) 1_555 1_555 1_555 yes
C(39) C(44) C(45) 120.0(9) 1_555 1_555 1_555 yes
C(43) C(44) C(45) 118.1(9) 1_555 1_555 1_555 yes
C(40) C(45) C(44) 122.4(10) 1_555 1_555 1_555 yes
N(55) C(56) C(57) 111.9(9) 1_555 1_555 1_555 yes
N(58) C(57) C(56) 110.8(10) 1_555 1_555 1_555 yes
N(58) C(59) C(60) 108(1) 1_555 1_555 1_555 yes
N(61) C(60) C(59) 111(1) 1_555 1_555 1_555 yes
N(61) C(62) C(63) 110(1) 1_555 1_555 1_555 yes
N(64) C(63) C(62) 108.3(9) 1_555 1_555 1_555 yes
N(64) C(65) C(66) 111.6(9) 1_555 1_555 1_555 yes
N(55) C(66) C(65) 112.3(8) 1_555 1_555 1_555 yes
N(67) C(68) C(69) 112(1) 1_555 1_555 1_555 yes
N(70) C(69) C(68) 112(1) 1_555 1_555 1_555 yes
N(70) C(71) C(72) 108(1) 1_555 1_555 1_555 yes
N(73) C(72) C(71) 110(1) 1_555 1_555 1_555 yes
N(73) C(74) C(75) 112(1) 1_555 1_555 1_555 yes
N(76) C(75) C(74) 108(1) 1_555 1_555 1_555 yes
N(76) C(77) C(78) 109.7(9) 1_555 1_555 1_555 yes
N(67) C(78) C(77) 109.8(8) 1_555 1_555 1_555 yes
N(79) C(80) C(81) 111(1) 1_555 1_555 1_555 yes
N(82) C(81) C(80) 111(1) 1_555 1_555 1_555 yes
N(82) C(83) C(84) 110(1) 1_555 1_555 1_555 yes
N(85) C(84) C(83) 110.4(9) 1_555 1_555 1_555 yes
N(85) C(86) C(87) 109(1) 1_555 1_555 1_555 yes
N(88) C(87) C(86) 108(1) 1_555 1_555 1_555 yes
N(88) C(89) C(90) 108(1) 1_555 1_555 1_555 yes
N(79) C(90) C(89) 112.1(9) 1_555 1_555 1_555 yes
N(55) C(91) C(94) 117.1(8) 1_555 1_555 1_555 yes
N(67) C(92) C(96) 117.7(9) 1_555 1_555 1_555 yes
N(79) C(93) C(98) 115.4(8) 1_555 1_555 1_555 yes
C(91) C(94) C(95) 120.8(9) 1_555 1_555 1_555 yes
C(91) C(94) C(99) 120.2(9) 1_555 1_555 1_555 yes
C(95) C(94) C(99) 119.0(9) 1_555 1_555 1_555 yes
C(94) C(95) C(96) 121.8(9) 1_555 1_555 1_555 yes
C(92) C(96) C(95) 120.0(8) 1_555 1_555 1_555 yes
C(92) C(96) C(97) 122.2(10) 1_555 1_555 1_555 yes
C(95) C(96) C(97) 117.8(9) 1_555 1_555 1_555 yes
C(96) C(97) C(98) 122.5(10) 1_555 1_555 1_555 yes
C(93) C(98) C(97) 120.9(9) 1_555 1_555 1_555 yes
C(93) C(98) C(99) 120.2(9) 1_555 1_555 1_555 yes
C(97) C(98) C(99) 118.9(9) 1_555 1_555 1_555 yes
C(94) C(99) C(98) 119.9(9) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn(1) O(2a) 2.04(2) 1_555 1_555 yes
Zn(1) N(1) 2.259(8) 1_555 1_555 yes
Zn(1) N(4) 2.123(10) 1_555 1_555 yes
Zn(1) N(7) 2.14(1) 1_555 1_555 yes
Zn(1) N(10) 2.14(1) 1_555 1_555 yes
N(1) C(2) 1.48(1) 1_555 1_555 yes
N(1) C(12) 1.53(1) 1_555 1_555 yes
N(1) C(37) 1.48(1) 1_555 1_555 yes
N(4) C(3) 1.49(2) 1_555 1_555 yes
N(4) C(5) 1.45(2) 1_555 1_555 yes
N(7) C(6) 1.49(2) 1_555 1_555 yes
N(7) C(8) 1.54(2) 1_555 1_555 yes
N(10) C(9) 1.50(2) 1_555 1_555 yes
N(10) C(11) 1.51(1) 1_555 1_555 yes
C(2) C(3) 1.50(2) 1_555 1_555 yes
C(5) C(6) 1.59(2) 1_555 1_555 yes
C(8) C(9) 1.54(2) 1_555 1_555 yes
C(11) C(12) 1.50(2) 1_555 1_555 yes
O(2a) N(1a) 0.94(2) 1_555 1_555 yes
O(3a) N(1a) 1.27(2) 1_555 1_555 yes
O(4a) N(1a) 1.37(3) 1_555 1_555 yes
Zn(2) O(6a) 2.00(1) 1_555 1_555 yes
Zn(2) N(13) 2.277(9) 1_555 1_555 yes
Zn(2) N(16) 2.10(1) 1_555 1_555 yes
Zn(2) N(19) 2.172(10) 1_555 1_555 yes
Zn(2) N(22) 2.144(10) 1_555 1_555 yes
N(13) C(14) 1.51(1) 1_555 1_555 yes
N(13) C(24) 1.47(1) 1_555 1_555 yes
N(13) C(38) 1.52(1) 1_555 1_555 yes
N(16) C(15) 1.50(2) 1_555 1_555 yes
N(16) C(17) 1.51(2) 1_555 1_555 yes
N(19) C(18) 1.50(2) 1_555 1_555 yes
N(19) C(20) 1.49(2) 1_555 1_555 yes
N(22) C(21) 1.51(2) 1_555 1_555 yes
N(22) C(23) 1.48(2) 1_555 1_555 yes
C(14) C(15) 1.50(2) 1_555 1_555 yes
C(17) C(18) 1.53(2) 1_555 1_555 yes
C(20) C(21) 1.55(2) 1_555 1_555 yes
C(23) C(24) 1.49(2) 1_555 1_555 yes
O(6a) N(5a) 1.21(1) 1_555 1_555 yes
O(7a) N(5a) 1.23(2) 1_555 1_555 yes
O(8a) N(5a) 1.31(2) 1_555 1_555 yes
Zn(3) O(1w) 1.947(9) 1_555 1_555 yes
Zn(3) N(25) 2.202(8) 1_555 1_555 yes
Zn(3) N(28) 2.120(9) 1_555 1_555 yes
Zn(3) N(31) 2.177(10) 1_555 1_555 yes
Zn(3) N(34) 2.13(1) 1_555 1_555 yes
N(25) C(26) 1.51(1) 1_555 1_555 yes
N(25) C(36) 1.47(1) 1_555 1_555 yes
N(25) C(39) 1.52(1) 1_555 1_555 yes
N(28) C(27) 1.48(1) 1_555 1_555 yes
N(28) C(29) 1.53(2) 1_555 1_555 yes
N(31) C(30) 1.50(2) 1_555 1_555 yes
N(31) C(32) 1.46(2) 1_555 1_555 yes
N(34) C(33) 1.49(2) 1_555 1_555 yes
N(34) C(35) 1.49(2) 1_555 1_555 yes
C(26) C(27) 1.49(2) 1_555 1_555 yes
C(29) C(30) 1.50(2) 1_555 1_555 yes
C(32) C(33) 1.49(2) 1_555 1_555 yes
C(35) C(36) 1.54(2) 1_555 1_555 yes
C(37) C(40) 1.52(2) 1_555 1_555 yes
C(38) C(42) 1.53(1) 1_555 1_555 yes
C(39) C(44) 1.52(1) 1_555 1_555 yes
C(40) C(41) 1.38(2) 1_555 1_555 yes
C(40) C(45) 1.41(1) 1_555 1_555 yes
C(41) C(42) 1.40(1) 1_555 1_555 yes
C(42) C(43) 1.42(1) 1_555 1_555 yes
C(43) C(44) 1.40(1) 1_555 1_555 yes
C(44) C(45) 1.39(1) 1_555 1_555 yes
Zn(4) O(10a) 1.991(9) 1_555 1_555 yes
Zn(4) N(55) 2.246(8) 1_555 1_555 yes
Zn(4) N(58) 2.16(1) 1_555 1_555 yes
Zn(4) N(61) 2.173(10) 1_555 1_555 yes
Zn(4) N(64) 2.140(9) 1_555 1_555 yes
N(55) C(56) 1.50(1) 1_555 1_555 yes
N(55) C(66) 1.50(1) 1_555 1_555 yes
N(55) C(91) 1.51(1) 1_555 1_555 yes
N(58) C(57) 1.46(2) 1_555 1_555 yes
N(58) C(59) 1.51(2) 1_555 1_555 yes
N(61) C(60) 1.46(2) 1_555 1_555 yes
N(61) C(62) 1.46(2) 1_555 1_555 yes
N(64) C(63) 1.51(2) 1_555 1_555 yes
N(64) C(65) 1.47(2) 1_555 1_555 yes
C(56) C(57) 1.50(2) 1_555 1_555 yes
C(59) C(60) 1.55(2) 1_555 1_555 yes
C(62) C(63) 1.53(2) 1_555 1_555 yes
C(65) C(66) 1.50(2) 1_555 1_555 yes
O(10a) N(9a) 1.19(1) 1_555 1_555 yes
O(11a) N(9a) 1.27(2) 1_555 1_555 yes
O(12a) N(9a) 1.34(2) 1_555 1_555 yes
Zn(5) O(14a) 1.98(2) 1_555 1_555 yes
Zn(5) N(67) 2.250(8) 1_555 1_555 yes
Zn(5) N(70) 2.15(1) 1_555 1_555 yes
Zn(5) N(73) 2.21(1) 1_555 1_555 yes
Zn(5) N(76) 2.11(1) 1_555 1_555 yes
N(67) C(68) 1.47(1) 1_555 1_555 yes
N(67) C(78) 1.49(1) 1_555 1_555 yes
N(67) C(92) 1.51(2) 1_555 1_555 yes
N(70) C(69) 1.47(2) 1_555 1_555 yes
N(70) C(71) 1.48(2) 1_555 1_555 yes
N(73) C(72) 1.49(2) 1_555 1_555 yes
N(73) C(74) 1.46(2) 1_555 1_555 yes
N(76) C(75) 1.49(2) 1_555 1_555 yes
N(76) C(77) 1.48(1) 1_555 1_555 yes
C(68) C(69) 1.51(2) 1_555 1_555 yes
C(71) C(72) 1.54(2) 1_555 1_555 yes
C(74) C(75) 1.53(2) 1_555 1_555 yes
C(77) C(78) 1.51(2) 1_555 1_555 yes
O(14a) N(13a) 0.97(2) 1_555 1_555 yes
O(15a) N(13a) 1.40(2) 1_555 1_555 yes
O(16a) N(13a) 1.30(2) 1_555 1_555 yes
Zn(6) O(2w) 1.972(9) 1_555 1_555 yes
Zn(6) N(79) 2.230(8) 1_555 1_555 yes
Zn(6) N(82) 2.15(1) 1_555 1_555 yes
Zn(6) N(85) 2.144(8) 1_555 1_555 yes
Zn(6) N(88) 2.105(10) 1_555 1_555 yes
N(79) C(80) 1.52(1) 1_555 1_555 yes
N(79) C(90) 1.50(1) 1_555 1_555 yes
N(79) C(93) 1.49(1) 1_555 1_555 yes
N(82) C(81) 1.50(2) 1_555 1_555 yes
N(82) C(83) 1.46(2) 1_555 1_555 yes
N(85) C(84) 1.51(2) 1_555 1_555 yes
N(85) C(86) 1.48(2) 1_555 1_555 yes
N(88) C(87) 1.52(1) 1_555 1_555 yes
N(88) C(89) 1.45(2) 1_555 1_555 yes
C(80) C(81) 1.52(2) 1_555 1_555 yes
C(83) C(84) 1.51(2) 1_555 1_555 yes
C(86) C(87) 1.52(2) 1_555 1_555 yes
C(89) C(90) 1.52(2) 1_555 1_555 yes
C(91) C(94) 1.50(1) 1_555 1_555 yes
C(92) C(96) 1.53(2) 1_555 1_555 yes
C(93) C(98) 1.54(1) 1_555 1_555 yes
C(94) C(95) 1.39(2) 1_555 1_555 yes
C(94) C(99) 1.42(1) 1_555 1_555 yes
C(95) C(96) 1.41(1) 1_555 1_555 yes
C(96) C(97) 1.39(1) 1_555 1_555 yes
C(97) C(98) 1.39(2) 1_555 1_555 yes
C(98) C(99) 1.41(1) 1_555 1_555 yes
O(18a) N(17a) 1.22(2) 1_555 1_555 yes
O(19a) N(17a) 1.24(1) 1_555 1_555 yes
O(20a) N(17a) 1.27(1) 1_555 1_555 yes
O(22a) N(21a) 1.29(2) 1_555 1_555 yes
O(23a) N(21a) 1.21(2) 1_555 1_555 yes
O(24a) N(21a) 1.21(2) 1_555 1_555 yes
O(26a) N(25a) 1.29(2) 1_555 1_555 yes
O(27a) N(25a) 1.23(2) 1_555 1_555 yes
O(28a) N(25a) 1.17(2) 1_555 1_555 yes
O(30a) N(29a) 1.24(2) 1_555 1_555 yes
O(31a) N(29a) 1.17(2) 1_555 1_555 yes
O(32a) N(29a) 1.30(2) 1_555 1_555 yes
O(34a) N(33a) 1.27(1) 1_555 1_555 yes
O(35a) N(33a) 1.26(1) 1_555 1_555 yes
O(36a) N(33a) 1.22(1) 1_555 1_555 yes
O(38a) N(37a) 1.22(2) 1_555 1_555 yes
O(39a) N(37a) 1.22(2) 1_555 1_555 yes
O(40a) N(37a) 1.28(2) 1_555 1_555 yes
O(42a) N(41a) 1.28(2) 1_555 1_555 yes
O(43a) N(41a) 1.25(2) 1_555 1_555 yes
O(44a) N(41a) 1.19(2) 1_555 1_555 yes
O(46a) N(45a) 1.33(2) 1_555 1_555 yes
O(47a) N(45a) 1.20(2) 1_555 1_555 yes
O(48a) N(45a) 1.17(2) 1_555 1_555 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Zn(3) O(3w) 3.48(1) 1_555 1_555
Zn(6) O(4w) 3.45(1) 1_555 1_555
O(1w) O(3w) 2.63(2) 1_555 1_555
O(1w) O(6w) 2.66(2) 1_555 1_545
O(2w) O(4w) 2.63(2) 1_555 1_555
O(2w) O(5w) 2.66(2) 1_555 1_555
O(3a) C(65) 3.08(2) 1_555 1_455
O(3a) C(90) 3.13(2) 1_555 1_455
O(3a) C(89) 3.21(2) 1_555 1_455
O(3a) C(66) 3.33(2) 1_555 1_455
O(3a) O(35a) 3.59(2) 1_555 1_455
O(3w) O(42a) 2.65(2) 1_555 1_555
O(3w) O(38a) 2.77(2) 1_555 1_555
O(3w) N(37a) 3.33(2) 1_555 1_555
O(3w) N(31) 3.39(2) 1_555 1_555
O(3w) O(44a) 3.40(2) 1_555 1_555
O(3w) N(41a) 3.41(2) 1_555 1_555
O(3w) O(39a) 3.43(2) 1_555 1_555
O(3w) C(32) 3.57(2) 1_555 1_555
O(3w) C(75) 3.59(2) 1_555 1_445
O(4a) C(74) 3.48(2) 1_555 1_344
O(4a) O(42a) 3.49(3) 1_555 1_454
O(4w) O(32a) 2.66(2) 1_555 1_565
O(4w) O(24a) 2.80(2) 1_555 1_554
O(4w) N(85) 3.34(2) 1_555 1_555
O(4w) N(21a) 3.34(2) 1_555 1_554
O(4w) O(31a) 3.39(2) 1_555 1_565
O(4w) N(29a) 3.44(2) 1_555 1_565
O(4w) O(23a) 3.44(2) 1_555 1_554
O(4w) C(84) 3.55(2) 1_555 1_555
O(5w) O(34a) 2.84(2) 1_555 1_555
O(5w) O(5w') 2.96(4) 1_555 1_555
O(5w) O(35a) 3.36(2) 1_555 1_555
O(5w) N(33a) 3.48(2) 1_555 1_555
O(5w) C(12) 3.56(2) 1_555 1_555
O(5w') O(12a) 3.37(3) 1_555 1_454
O(5w") O(12a) 3.18(2) 1_555 1_454
O(5w") O(23a) 3.32(2) 1_555 1_554
O(5w") O(22a) 3.44(2) 1_555 1_554
O(5w") O(35a) 3.57(1) 1_555 1_555
O(6a) C(86) 3.47(2) 1_555 1_445
O(6a) O(40a) 3.54(2) 1_555 1_454
O(6w") O(8a) 3.20(2) 1_555 1_666
O(6w") O(39a) 3.35(2) 1_555 1_565
O(6w") O(40a) 3.48(2) 1_555 1_565
O(6w") O(20a) 3.60(1) 1_555 1_555
O(6w) O(19a) 2.84(2) 1_555 1_555
O(6w) O(6w') 2.96(4) 1_555 1_555
O(6w) O(20a) 3.36(2) 1_555 1_555
O(6w) N(17a) 3.48(2) 1_555 1_555
O(6w) C(78) 3.54(2) 1_555 1_455
O(6w') O(8a) 3.36(4) 1_555 1_666
O(7a) C(56) 3.23(2) 1_555 1_344
O(7a) C(68) 3.25(2) 1_555 1_344
O(7a) C(69) 3.26(2) 1_555 1_344
O(7a) C(57) 3.28(2) 1_555 1_344
O(7a) O(40a) 3.49(2) 1_555 1_454
O(8a) O(40a) 3.19(3) 1_555 1_454
O(8a) O(47a) 3.46(2) 1_555 1_444
O(10a) C(30) 3.51(2) 1_555 1_555
O(10a) O(22a) 3.59(2) 1_555 1_655
O(11a) C(14) 3.19(2) 1_555 1_656
O(11a) C(15) 3.26(2) 1_555 1_656
O(11a) C(3) 3.26(2) 1_555 1_656
O(11a) C(2) 3.27(2) 1_555 1_656
O(11a) O(22a) 3.54(2) 1_555 1_655
O(12a) O(22a) 3.19(2) 1_555 1_655
O(12a) O(27a) 3.45(2) 1_555 1_655
O(15a) O(32a) 3.41(3) 1_555 1_666
O(15a) C(8) 3.42(2) 1_555 1_656
O(16a) C(23) 3.08(2) 1_555 1_666
O(16a) C(26) 3.14(2) 1_555 1_666
O(16a) C(27) 3.22(2) 1_555 1_666
O(16a) C(24) 3.35(2) 1_555 1_666
O(16a) O(20a) 3.57(2) 1_555 1_656
O(18a) N(7) 3.27(2) 1_555 1_555
O(18a) C(23) 3.60(2) 1_555 1_565
O(19a) C(80) 3.24(2) 1_555 1_455
O(19a) C(39) 3.48(2) 1_555 1_565
O(19a) C(83) 3.55(2) 1_555 1_455
O(19a) C(81) 3.56(2) 1_555 1_455
O(20a) N(7) 3.13(2) 1_555 1_555
O(20a) N(28) 3.22(1) 1_555 1_565
O(20a) C(8) 3.34(2) 1_555 1_555
O(20a) C(9) 3.43(2) 1_555 1_555
O(20a) C(27) 3.56(2) 1_555 1_565
O(20a) C(26) 3.57(2) 1_555 1_565
O(22a) N(9a) 3.18(2) 1_555 1_455
O(22a) N(58) 3.41(2) 1_555 1_455
O(22a) C(91) 3.51(2) 1_555 1_455
O(22a) C(56) 3.56(2) 1_555 1_455
O(23a) N(85) 3.09(2) 1_555 1_556
O(23a) N(58) 3.29(2) 1_555 1_455
O(23a) C(87) 3.41(2) 1_555 1_556
O(23a) C(57) 3.51(2) 1_555 1_455
O(23a) C(86) 3.52(2) 1_555 1_556
O(24a) C(8) 3.59(2) 1_555 1_556
O(26a) N(61) 3.30(2) 1_555 1_455
O(26a) C(81) 3.47(2) 1_555 1_445
O(26a) C(62) 3.47(2) 1_555 1_455
O(26a) C(15) 3.54(2) 1_555 1_556
O(27a) N(61) 2.95(1) 1_555 1_455
O(27a) N(76) 3.04(2) 1_555 1_445
O(27a) C(77) 3.20(2) 1_555 1_445
O(27a) C(78) 3.34(2) 1_555 1_445
O(27a) C(60) 3.46(2) 1_555 1_455
O(28a) C(97) 3.52(2) 1_555 1_445
O(28a) C(78) 3.57(2) 1_555 1_445
O(28a) C(21) 3.60(2) 1_555 1_556
O(30a) N(64) 2.94(2) 1_555 1_555
O(30a) C(30) 3.28(2) 1_555 1_555
O(30a) C(29) 3.35(2) 1_555 1_555
O(30a) C(65) 3.60(2) 1_555 1_555
O(31a) N(82) 3.28(2) 1_555 1_545
O(31a) C(83) 3.40(2) 1_555 1_545
O(31a) C(84) 3.48(2) 1_555 1_545
O(31a) C(71) 3.50(2) 1_555 1_444
O(31a) C(63) 3.57(2) 1_555 1_555
O(31a) N(70) 3.59(2) 1_555 1_444
O(34a) C(36) 3.31(2) 1_555 1_555
O(34a) C(93) 3.46(2) 1_555 1_555
O(34a) C(33) 3.54(2) 1_555 1_555
O(35a) N(73) 3.11(1) 1_555 1_444
O(35a) N(88) 3.19(1) 1_555 1_555
O(35a) C(74) 3.31(2) 1_555 1_444
O(35a) C(75) 3.45(2) 1_555 1_444
O(35a) C(89) 3.51(2) 1_555 1_555
O(35a) C(90) 3.58(2) 1_555 1_555
O(36a) N(73) 3.22(2) 1_555 1_444
O(38a) C(71) 3.53(2) 1_555 1_445
O(38a) C(74) 3.57(2) 1_555 1_445
O(39a) N(31) 3.09(2) 1_555 1_555
O(39a) N(16) 3.29(2) 1_555 1_656
O(39a) C(29) 3.43(2) 1_555 1_555
O(39a) C(30) 3.49(2) 1_555 1_555
O(39a) C(15) 3.54(2) 1_555 1_656
O(40a) N(5a) 3.17(2) 1_555 1_656
O(40a) N(16) 3.43(2) 1_555 1_656
O(40a) C(38) 3.53(2) 1_555 1_656
O(40a) C(14) 3.59(2) 1_555 1_656
O(43a) N(22) 3.00(2) 1_555 1_666
O(43a) C(86) 3.24(2) 1_555 1_556
O(43a) C(87) 3.31(2) 1_555 1_556
O(44a) N(34) 3.29(2) 1_555 1_555
O(44a) C(33) 3.42(2) 1_555 1_555
O(44a) C(32) 3.49(2) 1_555 1_555
O(44a) C(20) 3.55(2) 1_555 1_666
O(44a) C(5) 3.56(3) 1_555 1_656
O(44a) C(21) 3.58(2) 1_555 1_666
O(46a) N(19) 3.29(2) 1_555 1_666
O(46a) C(35) 3.48(2) 1_555 1_555
O(46a) C(57) 3.49(2) 1_555 1_455
O(46a) C(20) 3.55(2) 1_555 1_666
O(47a) N(19) 2.96(1) 1_555 1_666
O(47a) N(10) 3.03(1) 1_555 1_555
O(47a) C(11) 3.24(2) 1_555 1_555
O(47a) C(12) 3.37(2) 1_555 1_555
O(47a) C(18) 3.56(2) 1_555 1_666
O(48a) C(45) 3.53(2) 1_555 1_555
O(48a) C(12) 3.58(2) 1_555 1_555
O(48a) C(63) 3.59(2) 1_555 1_455
N(1a) C(89) 3.44(2) 1_555 1_455
N(13a) C(27) 3.42(1) 1_555 1_666
N(19) N(45a) 3.60(2) 1_555 1_444
N(25a) N(61) 3.59(2) 1_555 1_455
