#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:51:35 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178966 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/95/4119561.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_4119561
loop_
_publ_author_name
'Yoshinao Shinozaki'
'Gary Richards'
'Keizo Ogawa'
'Akihito Yamano'
'Kazuaki Ohara'
'Kentaro Yamaguchi'
'Shin-ichiro Kawano'
'Kentaro Tanaka'
'Yasuyuki Araki'
'Takehiko Wada'
'Joe Otsuki'
_publ_section_title
;
 Double Helices of a Pyridine-Appended Zinc Chlorophyll Derivative
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5262
_journal_page_last               5265
_journal_paper_doi               10.1021/ja400493e
_journal_volume                  135
_journal_year                    2013
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C39 H37 N5 O3 Zn'
_chemical_formula_sum            'C39 H37 N5 O3 Zn'
_chemical_formula_weight         689.13
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      145
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            6
_cell_length_a                   20.097(3)
_cell_length_b                   20.097(3)
_cell_length_c                   14.3196(19)
_cell_measurement_reflns_used    8311
_cell_measurement_temperature    273
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.84
_cell_volume                     5008.7(12)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2011)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      273
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10712
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         3.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       platelike
_exptl_crystal_F_000             2160.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.58
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2086 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.02(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     843
_refine_ls_number_reflns         8134
_refine_ls_number_restraints     70
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1292P)²+0.7107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2120
_reflns_number_gt                7180
_reflns_number_total             8134
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja400493e_si_001.cif
_cod_data_source_block           Zn_PyMPPa
_cod_database_code               4119561
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -Y,+X-Y,2/3+Z
3 -X+Y,-X,1/3+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
Zn1 Zn 0.84783(18) 0.6102(2) 0.1099(9) 0.0732(7) Uani 1 3 d .
Zn2 Zn 0.94555(18) 0.7399(2) 0.4133(9) 0.0764(8) Uani 1 3 d .
O1 O 1.0591(13) 0.7863(15) -0.2455(18) 0.101(7) Uani 1 3 d .
O2 O 1.359(3) 0.786(3) 0.195(3) 0.2326 Uiso 1 3 d .
O3 O 1.340(3) 0.825(3) 0.048(3) 0.1972 Uiso 1 3 d .
O4 O 0.9865(13) 0.5682(15) 0.7719(18) 0.102(6) Uani 1 3 d .
N1 N 0.9672(15) 0.6342(17) 0.1250(17) 0.084(6) Uani 1 3 d .
N2 N 0.8849(14) 0.6830(13) 0.0015(18) 0.077(5) Uani 1 3 d .
N3 N 0.7467(14) 0.6136(14) 0.1062(16) 0.076(5) Uani 1 3 d .
N4 N 0.8233(13) 0.5655(14) 0.2374(17) 0.073(5) Uani 1 3 d .
N5 N 0.4914(15) 0.3070(14) 0.6959(17) 0.079(6) Uani 1 3 d .
N6 N 1.0546(14) 0.7416(16) 0.4120(17) 0.084(6) Uani 1 3 d .
N7 N 0.9144(14) 0.6650(15) 0.5198(17) 0.080(6) Uani 1 3 d .
N8 N 0.8304(13) 0.7073(12) 0.4021(16) 0.071(5) Uani 1 3 d .
N9 N 0.9665(14) 0.7854(14) 0.2837(17) 0.078(6) Uani 1 3 d .
N10 N 0.8488(14) 1.0043(14) -0.1749(17) 0.077(5) Uani 1 3 d .
N11 N 0.939(4) 0.369(4) 0.078(5) 0.113(12) Uiso 0.5 3 d .
C1 C 1.0229(16) 0.6651(19) 0.064(2) 0.080(6) Uani 1 3 d .
C2 C 1.0171(18) 0.702(2) -0.018(2) 0.084(8) Uani 1 3 d .
C3 C 1.0730(16) 0.7345(19) -0.099(2) 0.085(7) Uani 1 3 d .
C4 C 1.0318(19) 0.7588(18) -0.170(2) 0.085(8) Uani 1 3 d .
C5 C 0.9554(18) 0.7398(19) -0.129(2) 0.080(7) Uani 1 3 d .
C6 C 0.9527(17) 0.7073(18) -0.0391(19) 0.078(7) Uani 1 3 d .
C7 C 0.8896(18) 0.7397(19) -0.144(2) 0.081(7) Uani 1 3 d .
C8 C 0.8423(16) 0.7032(17) -0.059(2) 0.074(6) Uani 1 3 d .
C9 C 0.7677(19) 0.6859(16) -0.0401(18) 0.075(6) Uani 1 3 d .
C10 C 0.7221(16) 0.6459(16) 0.0390(19) 0.075(6) Uani 1 3 d .
C11 C 0.6449(15) 0.6314(15) 0.0568(19) 0.071(6) Uani 1 3 d .
C12 C 0.6231(14) 0.5877(15) 0.1384(18) 0.068(5) Uani 1 3 d .
C13 C 0.6882(17) 0.5804(15) 0.1684(19) 0.070(6) Uani 1 3 d .
C14 C 0.6899(16) 0.5429(16) 0.2491(18) 0.070(6) Uani 1 3 d .
C15 C 0.7510(15) 0.5360(16) 0.2822(18) 0.068(5) Uani 1 3 d .
C16 C 0.7514(17) 0.4959(16) 0.3706(18) 0.069(6) Uani 1 3 d .
C17 C 0.8245(16) 0.5022(19) 0.373(2) 0.083(8) Uani 1 3 d .
C18 C 0.8685(17) 0.5479(18) 0.293(2) 0.079(7) Uani 1 3 d .
C19 C 0.940(2) 0.562(2) 0.272(2) 0.094(9) Uani 1 3 d .
C20 C 0.9860(19) 0.601(2) 0.193(3) 0.102(10) Uani 1 3 d .
C21 C 1.056(5) 0.585(5) 0.158(6) 0.13(2) Uani 0.38(8) 3 d .
C22 C 1.0908(16) 0.653(2) 0.091(3) 0.117(13) Uani 1 3 d .
C23 C 0.861(2) 0.765(2) -0.227(2) 0.095(9) Uani 1 3 d .
C24 C 0.6042(18) 0.6632(17) 0.004(2) 0.079(7) Uani 1 3 d .
C25 C 0.633(3) 0.748(3) 0.030(3) 0.129(17) Uani 1 3 d .
C26 C 0.5483(18) 0.5604(16) 0.190(2) 0.080(6) Uani 1 3 d .
C27 C 0.6895(17) 0.4613(15) 0.4330(18) 0.069(6) Uani 1 3 d .
C28 C 0.6863(17) 0.424(2) 0.511(2) 0.089(8) Uani 1 3 d .
C29 C 0.6183(19) 0.3852(16) 0.575(2) 0.082(7) Uani 1 3 d .
C30 C 0.5511(17) 0.3898(17) 0.5627(18) 0.078(7) Uani 1 3 d .
C31 C 0.492(2) 0.352(2) 0.626(2) 0.091(9) Uani 1 3 d .
C32 C 0.5586(19) 0.309(2) 0.709(2) 0.091(8) Uani 1 3 d .
C33 C 0.620(2) 0.345(3) 0.653(3) 0.108(12) Uani 1 3 d .
C34 C 0.857(2) 0.476(2) 0.447(2) 0.099(10) Uani 1 3 d .
C35 C 1.035(8) 0.503(6) 0.121(9) 0.21(4) Uani 0.38(8) 3 d .
C36 C 1.1689(15) 0.728(2) 0.094(4) 0.136(11) Uani 1 3 d .
C37 C 1.2275(17) 0.702(2) 0.114(4) 0.143(10) Uani 1 3 d .
C38 C 1.3097(18) 0.770(2) 0.124(3) 0.1742 Uiso 1 3 d .
C39 C 1.432(3) 0.854(3) 0.185(4) 0.2503 Uiso 1 3 d .
C40 C 1.0846(17) 0.7142(19) 0.482(2) 0.087(8) Uani 1 3 d .
C41 C 1.0415(18) 0.6703(19) 0.554(2) 0.083(7) Uani 1 3 d .
C42 C 1.0622(19) 0.640(2) 0.636(2) 0.086(8) Uani 1 3 d .
C43 C 0.989(2) 0.5993(16) 0.695(2) 0.084(8) Uani 1 3 d .
C44 C 0.932(2) 0.608(2) 0.651(2) 0.091(8) Uani 1 3 d .
C45 C 0.963(2) 0.6508(18) 0.567(2) 0.092(8) Uani 1 3 d .
C46 C 0.8547(19) 0.594(2) 0.654(2) 0.087(8) Uani 1 3 d .
C47 C 0.8449(16) 0.6284(19) 0.5730(18) 0.077(6) Uani 1 3 d .
C48 C 0.783(2) 0.6359(19) 0.545(2) 0.088(8) Uani 1 3 d .
C49 C 0.7745(19) 0.670(2) 0.466(2) 0.084(7) Uani 1 3 d .
C50 C 0.710(3) 0.685(3) 0.447(4) 0.082(14) Uani 0.59(7) 3 d .
C51 C 0.7228(17) 0.7112(16) 0.3540(19) 0.078(6) Uani 1 3 d .
C52 C 0.7999(15) 0.7333(14) 0.3342(18) 0.069(6) Uani 1 3 d .
C53 C 0.8420(15) 0.7736(15) 0.2559(17) 0.068(6) Uani 1 3 d .
C54 C 0.9150(19) 0.7960(16) 0.2319(19) 0.079(7) Uani 1 3 d .
C55 C 0.9565(17) 0.8422(17) 0.148(2) 0.075(6) Uani 1 3 d .
C56 C 1.0320(18) 0.8545(18) 0.153(2) 0.083(8) Uani 1 3 d .
C57 C 1.0363(18) 0.8209(17) 0.240(2) 0.077(6) Uani 1 3 d .
C58 C 1.1017(17) 0.824(2) 0.277(2) 0.090(8) Uani 1 3 d .
C59 C 1.1115(17) 0.7897(19) 0.354(2) 0.080(7) Uani 1 3 d .
C60 C 1.189(2) 0.807(2) 0.388(3) 0.097(9) Uani 1 3 d .
C61 C 1.1688(17) 0.7419(19) 0.461(2) 0.093(8) Uani 1 3 d .
C62 C 0.7955(18) 0.551(2) 0.730(2) 0.090(8) Uani 1 3 d .
C63 C 0.635(4) 0.651(4) 0.494(5) 0.13(2) Uani 0.59(7) 3 d .
C64 C 0.576(4) 0.563(4) 0.476(6) 0.14(3) Uani 0.59(7) 3 d .
C65 C 0.6743(17) 0.732(2) 0.300(2) 0.091(8) Uani 1 3 d .
C66 C 0.9248(18) 0.8686(16) 0.0768(19) 0.080(7) Uani 1 3 d .
C67 C 0.9524(18) 0.9050(15) -0.002(2) 0.076(6) Uani 1 3 d .
C68 C 0.9166(17) 0.9362(18) -0.061(2) 0.081(7) Uani 1 3 d .
C69 C 0.853(2) 0.940(2) -0.038(2) 0.100(10) Uani 1 3 d .
C70 C 0.820(2) 0.973(2) -0.091(2) 0.096(9) Uani 1 3 d .
C71 C 0.907(2) 0.998(2) -0.202(2) 0.095(9) Uani 1 3 d .
C72 C 0.9433(19) 0.963(2) -0.150(2) 0.105(11) Uani 1 3 d .
C73 C 1.097(2) 0.901(2) 0.089(2) 0.098(10) Uani 1 3 d .
C74 C 1.235(3) 0.888(2) 0.433(3) 0.125(14) Uani 1 3 d .
C79 C 0.847(5) 0.366(5) 0.212(5) 0.113(12) Uiso 0.5 3 d .
C80 C 0.900(5) 0.372(5) 0.136(6) 0.113(12) Uiso 0.5 3 d .
C221 C 1.073(3) 0.627(4) 0.189(4) 0.107(16) Uani 0.62(8) 3 d .
C235 C 1.081(5) 0.555(4) 0.210(5) 0.12(2) Uani 0.62(8) 3 d .
C250 C 0.701(3) 0.659(4) 0.432(4) 0.071(13) Uani 0.41(7) 3 d .
C263 C 0.626(3) 0.621(4) 0.481(5) 0.104(19) Uani 0.41(7) 3 d .
C264 C 0.623(5) 0.674(4) 0.561(6) 0.11(3) Uani 0.41(7) 3 d .
H3A H 1.08295 0.69593 -0.12547 0.1019 Uiso 1 3 calc R
H3B H 1.12123 0.77826 -0.07929 0.1019 Uiso 1 3 calc R
H9 H 0.74481 0.70235 -0.08383 0.0905 Uiso 1 3 calc R
H14 H 0.6452 0.51993 0.28471 0.0844 Uiso 1 3 calc R
H19 H 0.96153 0.54335 0.31399 0.1133 Uiso 1 3 calc R
H22 H 1.0963 0.62925 0.03394 0.1402 Uiso 1 3 calc R
H23A H 0.90265 0.79275 -0.26988 0.1145 Uiso 1 3 calc R
H23B H 0.84169 0.79735 -0.20607 0.1145 Uiso 1 3 calc R
H23C H 0.82078 0.7205 -0.2576 0.1145 Uiso 1 3 calc R
H24A H 0.54958 0.63287 0.01613 0.0949 Uiso 1 3 calc R
H24B H 0.61198 0.65973 -0.06269 0.0949 Uiso 1 3 calc R
H25A H 0.68667 0.77905 0.01477 0.1545 Uiso 1 3 calc R
H25B H 0.62574 0.75217 0.09524 0.1545 Uiso 1 3 calc R
H25C H 0.60457 0.76677 -0.00512 0.1545 Uiso 1 3 calc R
H26A H 0.50613 0.52865 0.14919 0.0964 Uiso 1 3 calc R
H26B H 0.54425 0.60393 0.2093 0.0964 Uiso 1 3 calc R
H26C H 0.54685 0.53119 0.24359 0.0964 Uiso 1 3 calc R
H28 H 0.73002 0.4223 0.52717 0.1071 Uiso 1 3 calc R
H30 H 0.54663 0.41771 0.51363 0.0941 Uiso 1 3 calc R
H31 H 0.44939 0.35777 0.61941 0.1097 Uiso 1 3 calc R
H32 H 0.56267 0.28278 0.76016 0.1095 Uiso 1 3 calc R
H33 H 0.66395 0.34295 0.66708 0.1293 Uiso 1 3 calc R
H34A H 0.89958 0.51951 0.4759 0.1186 Uiso 1 3 calc R
H34B H 0.87533 0.44412 0.41903 0.1186 Uiso 1 3 calc R
H34C H 0.81875 0.44674 0.49235 0.1186 Uiso 1 3 calc R
H36A H 1.16977 0.76143 0.14371 0.1635 Uiso 1 3 calc R
H36B H 1.17981 0.75521 0.0353 0.1635 Uiso 1 3 calc R
H37A H 1.21302 0.67111 0.17044 0.1718 Uiso 1 3 calc R
H37B H 1.2262 0.66907 0.06277 0.1718 Uiso 1 3 calc R
H42A H 1.10363 0.68096 0.67078 0.1035 Uiso 1 3 calc R
H42B H 1.07829 0.60356 0.61665 0.1035 Uiso 1 3 calc R
H48 H 0.74133 0.61471 0.58516 0.1060 Uiso 1 3 calc R
H53 H 0.8156 0.78716 0.21371 0.0816 Uiso 1 3 calc R
H58 H 1.1466 0.85523 0.24408 0.1075 Uiso 1 3 calc R
H60 H 1.21867 0.8025 0.33605 0.1163 Uiso 1 3 calc R
H61 H 1.20033 0.76249 0.51768 0.1119 Uiso 1 3 calc R
H62A H 0.82124 0.55786 0.78913 0.1078 Uiso 1 3 calc R
H62B H 0.76759 0.49691 0.71537 0.1078 Uiso 1 3 calc R
H62C H 0.7605 0.56993 0.73448 0.1078 Uiso 1 3 calc R
H65A H 0.66943 0.71356 0.23723 0.1095 Uiso 1 3 calc R
H65B H 0.69733 0.78723 0.29896 0.1095 Uiso 1 3 calc R
H65C H 0.62441 0.71001 0.32825 0.1095 Uiso 1 3 calc R
H66 H 0.87494 0.85767 0.08934 0.0955 Uiso 1 3 calc R
H67 H 0.99934 0.91136 -0.02169 0.0912 Uiso 1 3 calc R
H69 H 0.83015 0.91804 0.0187 0.1199 Uiso 1 3 calc R
H70 H 0.777 0.97402 -0.06768 0.1153 Uiso 1 3 calc R
H71 H 0.9281 1.01857 -0.26072 0.1134 Uiso 1 3 calc R
H72 H 0.9832 0.95798 -0.17559 0.1264 Uiso 1 3 calc R
H73A H 1.10931 0.95322 0.09079 0.1180 Uiso 1 3 calc R
H73B H 1.08354 0.88103 0.02692 0.1180 Uiso 1 3 calc R
H73C H 1.14121 0.89741 0.10917 0.1180 Uiso 1 3 calc R
H74A H 1.27834 0.89261 0.46607 0.1497 Uiso 1 3 calc R
H74B H 1.20212 0.89553 0.47546 0.1497 Uiso 1 3 calc R
H74C H 1.25225 0.9268 0.38492 0.1497 Uiso 1 3 calc R
H75A H 1.14133 0.62715 0.45598 0.2416 Uiso 1 3 calc R
H75B H 1.16003 0.66582 0.35649 0.2416 Uiso 1 3 calc R
O5 O 1.354(3) 0.656(4) 0.364(4) 0.3249 Uiso 1 3 d .
O6 O 1.222(3) 0.581(4) 0.323(5) 0.2882 Uiso 1 3 d .
C75 C 1.175(2) 0.674(3) 0.422(5) 0.201(17) Uani 1 3 d .
C76 C 1.259(3) 0.695(4) 0.433(5) 0.218(17) Uani 1 3 d .
C77 C 1.283(3) 0.646(3) 0.374(2) 0.2742 Uiso 1 3 d .
H63A H 0.61078 0.68071 0.47564 0.1338 Uiso 0.59(7) 3 calc R
H63B H 0.64428 0.65872 0.56101 0.1338 Uiso 0.59(7) 3 calc R
H64A H 0.60343 0.53635 0.46436 0.1651 Uiso 0.59(7) 3 calc R
H64B H 0.54449 0.55793 0.42288 0.1651 Uiso 0.59(7) 3 calc R
H64C H 0.54361 0.5413 0.52997 0.1651 Uiso 0.59(7) 3 calc R
H63C H 0.61685 0.57265 0.50778 0.0906 Uiso 0.41(7) 3 calc R
H63D H 0.58526 0.60922 0.43615 0.0906 Uiso 0.41(7) 3 calc R
H64D H 0.67411 0.7096 0.58149 0.1285 Uiso 0.41(7) 3 calc R
H64E H 0.59379 0.64233 0.61324 0.1285 Uiso 0.41(7) 3 calc R
H64F H 0.59874 0.70135 0.53806 0.1285 Uiso 0.41(7) 3 calc R
H21A H 1.09173 0.59706 0.20995 0.1001 Uiso 0.38(8) 3 calc R
H35A H 1.06087 0.48322 0.15748 0.1624 Uiso 0.38(8) 3 calc R
H35B H 1.04975 0.50661 0.05672 0.1624 Uiso 0.38(8) 3 calc R
H35C H 0.98015 0.4693 0.12613 0.1624 Uiso 0.38(8) 3 calc R
H21B H 1.10305 0.66872 0.2327 0.1150 Uiso 0.62(8) 3 calc R
H35D H 1.11294 0.56478 0.26387 0.1494 Uiso 0.62(8) 3 calc R
H35E H 1.10328 0.54401 0.15734 0.1494 Uiso 0.62(8) 3 calc R
H35F H 1.03085 0.5115 0.22221 0.1494 Uiso 0.62(8) 3 calc R
C78 C 1.359(4) 0.601(5) 0.305(5) 0.3496 Uiso 1 3 d .
H39A H 1.43691 0.89161 0.23006 0.3003 Uiso 1 3 calc R
H39B H 1.43668 0.87427 0.12328 0.3003 Uiso 1 3 calc R
H39C H 1.47219 0.8419 0.19521 0.3003 Uiso 1 3 calc R
H79A H 0.84108 0.41012 0.21096 0.1351 Uiso 1 3 calc R
H79B H 0.86836 0.36301 0.27108 0.1351 Uiso 1 3 calc R
H79C H 0.79817 0.3203 0.20332 0.1351 Uiso 1 3 calc R
H76A H 1.2919 0.74829 0.41589 0.2614 Uiso 1 3 calc R
H76B H 1.26873 0.68957 0.4982 0.2614 Uiso 1 3 calc R
H78A H 1.30912 0.56709 0.27905 0.4195 Uiso 1 3 calc R
H78B H 1.376 0.57234 0.3408 0.4195 Uiso 1 3 calc R
H78C H 1.3946 0.62781 0.2555 0.4195 Uiso 1 3 calc R
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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.2839 1.4301
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Zn1 N2 87.1(11) yes . .
N1 Zn1 N3 166.8(11) yes . .
N1 Zn1 N4 90.3(11) yes . .
N1 Zn1 N5 92.2(12) yes . 3_664
N2 Zn1 N3 88.2(11) yes . .
N2 Zn1 N4 163.9(11) yes . .
N2 Zn1 N5 95.9(11) yes . 3_664
N3 Zn1 N4 90.8(11) yes . .
N3 Zn1 N5 100.6(11) yes . 3_664
N4 Zn1 N5 100.1(10) yes . 3_664
N6 Zn2 N7 87.3(12) yes . .
N6 Zn2 N8 164.1(10) yes . .
N6 Zn2 N9 90.3(11) yes . .
N6 Zn2 N10 90.7(9) yes . 2_765
N7 Zn2 N8 86.7(11) yes . .
N7 Zn2 N9 162.4(11) yes . .
N7 Zn2 N10 98.9(12) yes . 2_765
N8 Zn2 N9 91.1(11) yes . .
N8 Zn2 N10 104.8(9) yes . 2_765
N9 Zn2 N10 98.5(10) yes . 2_765
C38 O2 C39 115.719 yes . .
Zn1 N1 C1 128(2) yes . .
Zn1 N1 C20 121(2) yes . .
C1 N1 C20 109(3) yes . .
Zn1 N2 C6 123(3) yes . .
Zn1 N2 C8 128.9(18) yes . .
C6 N2 C8 106(3) yes . .
Zn1 N3 C10 128.4(19) yes . .
Zn1 N3 C13 126(2) yes . .
C10 N3 C13 105(3) yes . .
Zn1 N4 C15 125(2) yes . .
Zn1 N4 C18 127(2) yes . .
C15 N4 C18 108(2) yes . .
Zn1 N5 C31 122(3) yes 2_655 .
Zn1 N5 C32 124(2) yes 2_655 .
C31 N5 C32 114(3) yes . .
Zn2 N6 C40 127(2) yes . .
Zn2 N6 C59 120(3) yes . .
C40 N6 C59 110(3) yes . .
Zn2 N7 C45 124(2) yes . .
Zn2 N7 C47 130(3) yes . .
C45 N7 C47 105(3) yes . .
Zn2 N8 C49 127(2) yes . .
Zn2 N8 C52 124.8(16) yes . .
C49 N8 C52 107(3) yes . .
Zn2 N9 C54 124(2) yes . .
Zn2 N9 C57 126(2) yes . .
C54 N9 C57 109(3) yes . .
Zn2 N10 C70 119(3) yes 3_674 .
Zn2 N10 C71 126(2) yes 3_674 .
C70 N10 C71 115(4) yes . .
N1 C1 C2 122(4) yes . .
N1 C1 C22 112(3) yes . .
C2 C1 C22 126(3) yes . .
C1 C2 C3 128(4) yes . .
C1 C2 C6 123(3) yes . .
C3 C2 C6 109(3) yes . .
C2 C3 C4 104(3) yes . .
O1 C4 C3 123(4) yes . .
O1 C4 C5 129(4) yes . .
C3 C4 C5 108(2) yes . .
C4 C5 C6 105(3) yes . .
C4 C5 C7 146(3) yes . .
C6 C5 C7 109(3) yes . .
N2 C6 C2 135(3) yes . .
N2 C6 C5 111(3) yes . .
C2 C6 C5 114(3) yes . .
C5 C7 C8 105(3) yes . .
C5 C7 C23 131(3) yes . .
C8 C7 C23 123(3) yes . .
N2 C8 C7 108(3) yes . .
N2 C8 C9 123(2) yes . .
C7 C8 C9 129(3) yes . .
C8 C9 C10 127(3) yes . .
N3 C10 C9 123(3) yes . .
N3 C10 C11 112(2) yes . .
C9 C10 C11 125(3) yes . .
C10 C11 C12 104(3) yes . .
C10 C11 C24 126(2) yes . .
C12 C11 C24 130(3) yes . .
C11 C12 C13 107(2) yes . .
C11 C12 C26 125(3) yes . .
C13 C12 C26 127(3) yes . .
N3 C13 C12 111(3) yes . .
N3 C13 C14 124(3) yes . .
C12 C13 C14 125(3) yes . .
C13 C14 C15 127(3) yes . .
N4 C15 C14 125(3) yes . .
N4 C15 C16 109(3) yes . .
C14 C15 C16 126(2) yes . .
C15 C16 C17 105(2) yes . .
C15 C16 C27 124(3) yes . .
C17 C16 C27 131(3) yes . .
C16 C17 C18 108(3) yes . .
C16 C17 C34 129(3) yes . .
C18 C17 C34 123(3) yes . .
N4 C18 C17 110(3) yes . .
N4 C18 C19 126(3) yes . .
C17 C18 C19 123(4) yes . .
C18 C19 C20 128(4) yes . .
N1 C20 C19 126(4) yes . .
N1 C20 C21 110.836 yes . .
N1 C20 C221 111.237 yes . .
C19 C20 C21 120.275 yes . .
C19 C20 C221 121.541 yes . .
C20 C21 C22 93.470 yes . .
C20 C21 C35 119.468 yes . .
C22 C21 C35 119.707 yes . .
C1 C22 C21 104.546 yes . .
C1 C22 C36 114(4) yes . .
C1 C22 C221 102.390 yes . .
C21 C22 C36 130.170 yes . .
C36 C22 C221 105.411 yes . .
C11 C24 C25 112(3) yes . .
C16 C27 C28 127(4) yes . .
C27 C28 C29 126(4) yes . .
C28 C29 C30 123(3) yes . .
C28 C29 C33 121(4) yes . .
C30 C29 C33 116(3) yes . .
C29 C30 C31 118(3) yes . .
N5 C31 C30 126(4) yes . .
N5 C32 C33 125(4) yes . .
C29 C33 C32 121(4) yes . .
C22 C36 C37 104(3) yes . .
C36 C37 C38 112.104 yes . .
O2 C38 O3 114.566 yes . .
O2 C38 C37 128.529 yes . .
O3 C38 C37 116.905 yes . .
N6 C40 C41 122(3) yes . .
N6 C40 C61 109(3) yes . .
C41 C40 C61 129(4) yes . .
C40 C41 C42 131(3) yes . .
C40 C41 C45 123(4) yes . .
C42 C41 C45 106(3) yes . .
C41 C42 C43 105(3) yes . .
O4 C43 C42 122(4) yes . .
O4 C43 C44 129(3) yes . .
C42 C43 C44 108(3) yes . .
C43 C44 C45 108(3) yes . .
C43 C44 C46 147(3) yes . .
C45 C44 C46 105(4) yes . .
N7 C45 C41 134(3) yes . .
N7 C45 C44 113(3) yes . .
C41 C45 C44 112(4) yes . .
C44 C46 C47 106(3) yes . .
C44 C46 C62 126(3) yes . .
C47 C46 C62 127(4) yes . .
N7 C47 C46 110(3) yes . .
N7 C47 C48 119(3) yes . .
C46 C47 C48 130(3) yes . .
C47 C48 C49 130(3) yes . .
N8 C49 C48 124(4) yes . .
N8 C49 C50 108.760 yes . .
N8 C49 C250 110.661 yes . .
C48 C49 C50 126.545 yes . .
C48 C49 C250 124.564 yes . .
C49 C50 C51 104.300 yes . .
C49 C50 C63 127.932 yes . .
C51 C50 C63 123.671 yes . .
C50 C51 C52 105.635 yes . .
C50 C51 C65 126.199 yes . .
C52 C51 C65 126(2) yes . .
C52 C51 C250 105.671 yes . .
C65 C51 C250 128.102 yes . .
N8 C52 C51 111(2) yes . .
N8 C52 C53 122(3) yes . .
C51 C52 C53 127(3) yes . .
C52 C53 C54 130(3) yes . .
N9 C54 C53 126(3) yes . .
N9 C54 C55 108(3) yes . .
C53 C54 C55 126(3) yes . .
C54 C55 C56 106(3) yes . .
C54 C55 C66 126(3) yes . .
C56 C55 C66 128(3) yes . .
C55 C56 C57 106(3) yes . .
C55 C56 C73 128(3) yes . .
C57 C56 C73 126(3) yes . .
N9 C57 C56 111(3) yes . .
N9 C57 C58 123(3) yes . .
C56 C57 C58 126(3) yes . .
C57 C58 C59 131(3) yes . .
N6 C59 C58 125(3) yes . .
N6 C59 C60 112(3) yes . .
C58 C59 C60 122(3) yes . .
C59 C60 C61 102(2) yes . .
C59 C60 C74 112(4) yes . .
C61 C60 C74 111(3) yes . .
C40 C61 C60 103(3) yes . .
C40 C61 C75 108(3) yes . .
C60 C61 C75 113(4) yes . .
C50 C63 C64 117.029 yes . .
C55 C66 C67 132(3) yes . .
C66 C67 C68 126(3) yes . .
C67 C68 C69 125(3) yes . .
C67 C68 C72 122(4) yes . .
C69 C68 C72 114(4) yes . .
C68 C69 C70 126(3) yes . .
N10 C70 C69 121(4) yes . .
N10 C71 C72 126(3) yes . .
C68 C72 C71 118(4) yes . .
N11 C80 C79 174(10) yes . .
C20 C221 C22 100.487 yes . .
C20 C221 C235 107.761 yes . .
C22 C221 C235 113.463 yes . .
C49 C250 C51 103.313 yes . .
C49 C250 C263 127.916 yes . .
C51 C250 C263 126.631 yes . .
C250 C263 C264 111.551 yes . .
C77 O5 C78 114.921 yes . .
C61 C75 C76 107(4) yes . .
C75 C76 C77 114.872 yes . .
O5 C77 O6 115.742 yes . .
O5 C77 C76 127.175 yes . .
O6 C77 C76 117.083 yes . .
C2 C3 H3A 110.985 no . .
C2 C3 H3B 110.983 no . .
C4 C3 H3A 110.980 no . .
C4 C3 H3B 110.985 no . .
H3A C3 H3B 108.982 no . .
C8 C9 H9 116.276 no . .
C10 C9 H9 116.252 no . .
C13 C14 H14 116.499 no . .
C15 C14 H14 116.520 no . .
C18 C19 H19 115.774 no . .
C20 C19 H19 115.761 no . .
C20 C21 H21A 107.658 no . .
C22 C21 H21A 107.657 no . .
C35 C21 H21A 107.644 no . .
C1 C22 H22 101.244 no . .
C21 C22 H22 101.235 no . .
C36 C22 H22 101.233 no . .
C221 C22 H22 132.992 no . .
C7 C23 H23A 109.465 no . .
C7 C23 H23B 109.468 no . .
C7 C23 H23C 109.469 no . .
H23A C23 H23B 109.485 no . .
H23A C23 H23C 109.469 no . .
H23B C23 H23C 109.472 no . .
C11 C24 H24A 109.256 no . .
C11 C24 H24B 109.259 no . .
C25 C24 H24A 109.245 no . .
C25 C24 H24B 109.242 no . .
H24A C24 H24B 107.923 no . .
C24 C25 H25A 109.473 no . .
C24 C25 H25B 109.472 no . .
C24 C25 H25C 109.471 no . .
H25A C25 H25B 109.478 no . .
H25A C25 H25C 109.464 no . .
H25B C25 H25C 109.470 no . .
C12 C26 H26A 109.467 no . .
C12 C26 H26B 109.480 no . .
C12 C26 H26C 109.473 no . .
H26A C26 H26B 109.476 no . .
H26A C26 H26C 109.464 no . .
H26B C26 H26C 109.467 no . .
C27 C28 H28 117.174 no . .
C29 C28 H28 117.179 no . .
C29 C30 H30 120.964 no . .
C31 C30 H30 120.972 no . .
N5 C31 H31 117.240 no . .
C30 C31 H31 117.258 no . .
N5 C32 H32 117.509 no . .
C33 C32 H32 117.494 no . .
C29 C33 H33 119.479 no . .
C32 C33 H33 119.481 no . .
C17 C34 H34A 109.474 no . .
C17 C34 H34B 109.470 no . .
C17 C34 H34C 109.477 no . .
H34A C34 H34B 109.468 no . .
H34A C34 H34C 109.469 no . .
H34B C34 H34C 109.470 no . .
C21 C35 H35A 109.476 no . .
C21 C35 H35B 109.459 no . .
C21 C35 H35C 109.463 no . .
H35A C35 H35B 109.487 no . .
H35A C35 H35C 109.478 no . .
H35B C35 H35C 109.464 no . .
C22 C36 H36A 110.869 no . .
C22 C36 H36B 110.867 no . .
C37 C36 H36A 110.851 no . .
C37 C36 H36B 110.852 no . .
H36A C36 H36B 108.917 no . .
C36 C37 H37A 109.184 no . .
C36 C37 H37B 109.180 no . .
C38 C37 H37A 109.195 no . .
C38 C37 H37B 109.196 no . .
H37A C37 H37B 107.890 no . .
O2 C39 H39A 109.472 no . .
O2 C39 H39B 109.467 no . .
O2 C39 H39C 109.469 no . .
H39A C39 H39B 109.471 no . .
H39A C39 H39C 109.480 no . .
H39B C39 H39C 109.468 no . .
C41 C42 H42A 110.666 no . .
C41 C42 H42B 110.668 no . .
C43 C42 H42A 110.670 no . .
C43 C42 H42B 110.664 no . .
H42A C42 H42B 108.774 no . .
C47 C48 H48 115.122 no . .
C49 C48 H48 115.128 no . .
C52 C53 H53 115.009 no . .
C54 C53 H53 115.010 no . .
C57 C58 H58 114.325 no . .
C59 C58 H58 114.359 no . .
C59 C60 H60 110.226 no . .
C61 C60 H60 110.231 no . .
C74 C60 H60 110.223 no . .
C40 C61 H61 110.904 no . .
C60 C61 H61 110.900 no . .
H61 C61 C75 110.885 no . .
C46 C62 H62A 109.474 no . .
C46 C62 H62B 109.470 no . .
C46 C62 H62C 109.475 no . .
H62A C62 H62B 109.477 no . .
H62A C62 H62C 109.460 no . .
H62B C62 H62C 109.471 no . .
C50 C63 H63A 108.035 no . .
C50 C63 H63B 108.032 no . .
C64 C63 H63A 108.043 no . .
C64 C63 H63B 108.041 no . .
H63A C63 H63B 107.279 no . .
C63 C64 H64A 109.466 no . .
C63 C64 H64B 109.470 no . .
C63 C64 H64C 109.471 no . .
H64A C64 H64B 109.475 no . .
H64A C64 H64C 109.464 no . .
H64B C64 H64C 109.481 no . .
C51 C65 H65A 109.470 no . .
C51 C65 H65B 109.471 no . .
C51 C65 H65C 109.475 no . .
H65A C65 H65B 109.474 no . .
H65A C65 H65C 109.472 no . .
H65B C65 H65C 109.465 no . .
C55 C66 H66 113.767 no . .
C67 C66 H66 113.765 no . .
C66 C67 H67 117.040 no . .
C68 C67 H67 117.057 no . .
C68 C69 H69 116.899 no . .
C70 C69 H69 116.914 no . .
N10 C70 H70 119.700 no . .
C69 C70 H70 119.700 no . .
N10 C71 H71 117.210 no . .
C72 C71 H71 117.229 no . .
C68 C72 H72 120.812 no . .
C71 C72 H72 120.804 no . .
C56 C73 H73A 109.476 no . .
C56 C73 H73B 109.471 no . .
C56 C73 H73C 109.468 no . .
H73A C73 H73B 109.482 no . .
H73A C73 H73C 109.473 no . .
H73B C73 H73C 109.458 no . .
C60 C74 H74A 109.470 no . .
C60 C74 H74B 109.470 no . .
C60 C74 H74C 109.475 no . .
H74A C74 H74B 109.474 no . .
H74A C74 H74C 109.474 no . .
H74B C74 H74C 109.464 no . .
C80 C79 H79A 109.464 no . .
C80 C79 H79B 109.471 no . .
C80 C79 H79C 109.473 no . .
H79A C79 H79B 109.469 no . .
H79A C79 H79C 109.477 no . .
H79B C79 H79C 109.473 no . .
C20 C221 H21B 111.526 no . .
C22 C221 H21B 111.531 no . .
C235 C221 H21B 111.520 no . .
C221 C235 H35D 109.471 no . .
C221 C235 H35E 109.476 no . .
C221 C235 H35F 109.473 no . .
H35D C235 H35E 109.477 no . .
H35D C235 H35F 109.465 no . .
H35E C235 H35F 109.465 no . .
C250 C263 H63C 109.310 no . .
C250 C263 H63D 109.311 no . .
C264 C263 H63C 109.310 no . .
C264 C263 H63D 109.325 no . .
H63C C263 H63D 107.961 no . .
C263 C264 H64D 109.468 no . .
C263 C264 H64E 109.473 no . .
C263 C264 H64F 109.470 no . .
H64D C264 H64E 109.469 no . .
H64D C264 H64F 109.464 no . .
H64E C264 H64F 109.483 no . .
C61 C75 H75A 110.421 no . .
C61 C75 H75B 110.416 no . .
H75A C75 H75B 108.619 no . .
H75A C75 C76 110.412 no . .
H75B C75 C76 110.426 no . .
C75 C76 H76A 108.544 no . .
C75 C76 H76B 108.552 no . .
C77 C76 H76A 108.549 no . .
C77 C76 H76B 108.552 no . .
H76A C76 H76B 107.539 no . .
O5 C78 H78A 109.469 no . .
O5 C78 H78B 109.468 no . .
O5 C78 H78C 109.465 no . .
H78A C78 H78B 109.478 no . .
H78A C78 H78C 109.468 no . .
H78B C78 H78C 109.480 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Zn1 N1 2.21(3) yes .
Zn1 N2 2.00(3) yes .
Zn1 N3 2.07(3) yes .
Zn1 N4 1.98(3) yes .
Zn1 N5 2.15(2) yes 3_664
Zn2 N6 2.18(3) yes .
Zn2 N7 2.01(3) yes .
Zn2 N8 2.07(3) yes .
Zn2 N9 2.02(3) yes .
Zn2 N10 2.14(3) yes 2_765
O1 C4 1.22(4) yes .
O2 C38 1.339 yes .
O2 C39 1.434 yes .
O3 C38 1.460 yes .
O4 C43 1.25(4) yes .
N1 C1 1.30(4) yes .
N1 C20 1.33(6) yes .
N2 C6 1.33(4) yes .
N2 C8 1.42(5) yes .
N3 C10 1.38(4) yes .
N3 C13 1.36(4) yes .
N4 C15 1.42(4) yes .
N4 C18 1.38(5) yes .
N5 C31 1.34(5) yes .
N5 C32 1.35(5) yes .
N6 C40 1.42(5) yes .
N6 C59 1.35(3) yes .
N7 C45 1.34(5) yes .
N7 C47 1.43(4) yes .
N8 C49 1.35(4) yes .
N8 C52 1.38(4) yes .
N9 C54 1.37(5) yes .
N9 C57 1.37(4) yes .
N10 C70 1.35(4) yes .
N10 C71 1.30(6) yes .
N11 C80 1.16(13) yes .
C1 C2 1.43(5) yes .
C1 C22 1.55(6) yes .
C2 C3 1.52(4) yes .
C2 C6 1.38(6) yes .
C3 C4 1.53(5) yes .
C4 C5 1.50(5) yes .
C5 C6 1.44(4) yes .
C5 C7 1.34(6) yes .
C7 C8 1.49(4) yes .
C7 C23 1.51(6) yes .
C8 C9 1.39(5) yes .
C9 C10 1.43(4) yes .
C10 C11 1.45(4) yes .
C11 C12 1.39(4) yes .
C11 C24 1.48(5) yes .
C12 C13 1.45(5) yes .
C12 C26 1.51(4) yes .
C13 C14 1.39(4) yes .
C14 C15 1.39(5) yes .
C15 C16 1.50(4) yes .
C16 C17 1.41(5) yes .
C16 C27 1.40(4) yes .
C17 C18 1.47(4) yes .
C17 C34 1.47(6) yes .
C18 C19 1.35(5) yes .
C19 C20 1.43(5) yes .
C20 C21 1.678 yes .
C20 C221 1.559 yes .
C21 C22 1.525 yes .
C21 C35 1.566 yes .
C22 C36 1.54(4) yes .
C22 C221 1.477 yes .
C24 C25 1.55(6) yes .
C27 C28 1.32(5) yes .
C28 C29 1.50(4) yes .
C29 C30 1.41(6) yes .
C29 C33 1.40(5) yes .
C30 C31 1.38(4) yes .
C32 C33 1.33(5) yes .
C36 C37 1.54(6) yes .
C37 C38 1.539 yes .
C40 C41 1.34(4) yes .
C40 C61 1.52(5) yes .
C41 C42 1.48(5) yes .
C41 C45 1.43(6) yes .
C42 C43 1.54(4) yes .
C43 C44 1.40(6) yes .
C44 C45 1.43(4) yes .
C44 C46 1.42(6) yes .
C46 C47 1.42(5) yes .
C46 C62 1.52(4) yes .
C47 C48 1.38(6) yes .
C48 C49 1.37(5) yes .
C49 C50 1.487 yes .
C49 C250 1.461 yes .
C50 C51 1.405 yes .
C50 C63 1.481 yes .
C51 C52 1.41(4) yes .
C51 C65 1.46(6) yes .
C51 C250 1.451 yes .
C52 C53 1.39(3) yes .
C53 C54 1.35(5) yes .
C54 C55 1.50(4) yes .
C55 C56 1.41(5) yes .
C55 C66 1.43(5) yes .
C56 C57 1.43(5) yes .
C56 C73 1.48(4) yes .
C57 C58 1.39(5) yes .
C58 C59 1.37(5) yes .
C59 C60 1.50(5) yes .
C60 C61 1.57(5) yes .
C60 C74 1.56(5) yes .
C61 C75 1.54(7) yes .
C63 C64 1.591 yes .
C66 C67 1.31(4) yes .
C67 C68 1.44(5) yes .
C68 C69 1.35(6) yes .
C68 C72 1.38(4) yes .
C69 C70 1.38(7) yes .
C71 C72 1.45(7) yes .
C79 C80 1.47(13) yes .
C221 C235 1.560 yes .
C250 C263 1.482 yes .
C263 C264 1.590 yes .
O5 C77 1.340 yes .
O5 C78 1.431 yes .
O6 C77 1.460 yes .
C75 C76 1.54(7) yes .
C76 C77 1.540 yes .
C3 H3A 0.970 no .
C3 H3B 0.970 no .
C9 H9 0.930 no .
C14 H14 0.930 no .
C19 H19 0.930 no .
C21 H21A 0.980 no .
C22 H22 0.980 no .
C23 H23A 0.960 no .
C23 H23B 0.960 no .
C23 H23C 0.960 no .
C24 H24A 0.970 no .
C24 H24B 0.970 no .
C25 H25A 0.960 no .
C25 H25B 0.960 no .
C25 H25C 0.960 no .
C26 H26A 0.960 no .
C26 H26B 0.960 no .
C26 H26C 0.960 no .
C28 H28 0.930 no .
C30 H30 0.930 no .
C31 H31 0.930 no .
C32 H32 0.930 no .
C33 H33 0.930 no .
C34 H34A 0.960 no .
C34 H34B 0.960 no .
C34 H34C 0.960 no .
C35 H35A 0.960 no .
C35 H35B 0.960 no .
C35 H35C 0.960 no .
C36 H36A 0.970 no .
C36 H36B 0.970 no .
C37 H37A 0.970 no .
C37 H37B 0.970 no .
C39 H39A 0.960 no .
C39 H39B 0.960 no .
C39 H39C 0.960 no .
C42 H42A 0.970 no .
C42 H42B 0.970 no .
C48 H48 0.930 no .
C53 H53 0.930 no .
C58 H58 0.930 no .
C60 H60 0.980 no .
C61 H61 0.980 no .
C62 H62A 0.960 no .
C62 H62B 0.960 no .
C62 H62C 0.960 no .
C63 H63A 0.970 no .
C63 H63B 0.970 no .
C64 H64A 0.960 no .
C64 H64B 0.960 no .
C64 H64C 0.960 no .
C65 H65A 0.960 no .
C65 H65B 0.960 no .
C65 H65C 0.960 no .
C66 H66 0.930 no .
C67 H67 0.930 no .
C69 H69 0.930 no .
C70 H70 0.930 no .
C71 H71 0.930 no .
C72 H72 0.930 no .
C73 H73A 0.960 no .
C73 H73B 0.960 no .
C73 H73C 0.960 no .
C74 H74A 0.960 no .
C74 H74B 0.960 no .
C74 H74C 0.960 no .
C79 H79A 0.960 no .
C79 H79B 0.960 no .
C79 H79C 0.960 no .
C221 H21B 0.980 no .
C235 H35D 0.960 no .
C235 H35E 0.960 no .
C235 H35F 0.960 no .
C263 H63C 0.970 no .
C263 H63D 0.970 no .
C264 H64D 0.960 no .
C264 H64E 0.960 no .
C264 H64F 0.960 no .
H75A C75 0.970 no .
H75B C75 0.970 no .
C76 H76A 0.970 no .
C76 H76B 0.970 no .
C78 H78A 0.960 no .
C78 H78B 0.960 no .
C78 H78C 0.960 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Zn1 C2 3.47(3) no .
Zn1 C9 3.46(4) no .
Zn1 C14 3.40(3) no .
Zn1 C19 3.39(4) no .
Zn2 C41 3.52(4) no .
Zn2 C48 3.43(3) no .
Zn2 C53 3.36(3) no .
Zn2 C58 3.35(3) no .
O1 C2 3.57(4) no .
O1 C6 3.53(4) no .
O1 C7 3.38(4) no .
O3 C36 3.0522 no .
O3 C39 2.5689 no .
O4 C41 3.60(4) no .
O4 C45 3.52(5) no .
O4 C46 3.39(5) no .
N1 C6 2.86(4) no .
N1 C18 3.04(4) no .
N1 C31 3.36(4) no 3_664
N1 C35 3.5151 no .
N1 C36 3.54(4) no .
N1 C235 3.5884 no .
N2 C1 3.10(5) no .
N2 C4 3.54(4) no .
N2 C10 3.02(4) no .
N2 C31 3.35(4) no 3_664
N3 C8 3.02(3) no .
N3 C15 2.99(4) no .
N4 C13 3.04(5) no .
N4 C20 3.04(5) no .
N4 C32 3.54(4) no 3_664
N5 C29 2.83(4) no .
N6 C45 2.88(4) no .
N6 C57 3.06(4) no .
N6 C70 3.39(5) no 2_765
N6 C74 3.35(4) no .
N6 C75 3.32(7) no .
N7 C40 3.09(4) no .
N7 C43 3.50(5) no .
N7 C49 2.96(5) no .
N7 C70 3.29(6) no 2_765
N8 C47 3.01(4) no .
N8 C54 3.00(3) no .
N9 C52 3.05(4) no .
N9 C59 3.04(5) no .
N9 C71 3.41(5) no 2_765
N10 C68 2.87(5) no .
C1 C19 3.53(4) no .
C1 C31 3.56(5) no 3_664
C1 C35 3.4748 no .
C2 C7 3.51(6) no .
C2 C8 3.57(5) no .
C2 C20 3.51(5) no .
C2 C36 3.25(5) no .
C3 C22 3.29(6) no .
C3 C36 3.41(6) no .
C4 C23 3.59(6) no .
C5 C9 3.60(5) no .
C6 C9 3.52(5) no .
C6 C31 3.48(5) no 3_664
C9 C13 3.55(4) no .
C9 C23 3.20(4) no .
C9 C24 3.15(5) no .
C10 C14 3.52(4) no .
C10 C25 3.34(8) no .
C12 C25 3.50(6) no .
C14 C18 3.59(5) no .
C14 C26 3.15(5) no .
C14 C27 3.10(4) no .
C15 C19 3.56(5) no .
C17 C28 3.11(4) no .
C19 C34 3.02(4) no .
C19 C35 3.4554 no .
C19 C235 3.0382 no .
C20 C36 3.55(4) no .
C21 C37 3.1137 no .
C24 C26 3.21(4) no .
C27 C30 3.04(4) no .
C27 C34 3.24(6) no .
C28 C34 3.19(6) no .
C30 C32 2.70(5) no .
C31 C33 2.67(7) no .
C36 C235 3.4399 no .
C37 C221 2.8962 no .
C37 C235 3.2555 no .
C40 C58 3.59(5) no .
C40 C74 3.36(4) no .
C41 C46 3.57(5) no .
C41 C59 3.54(4) no .
C41 C75 3.25(7) no .
C42 C61 3.26(4) no .
C43 C62 3.54(5) no .
C45 C48 3.49(6) no .
C45 C70 3.48(6) no 2_765
C48 C52 3.52(4) no .
C48 C62 3.24(5) no .
C48 C63 3.2283 no .
C48 C263 3.1581 no .
C49 C53 3.53(4) no .
C49 C64 3.46(7) no .
C49 C264 3.37(11) no .
C50 C53 3.5957 no .
C51 C64 3.44(7) no .
C51 C264 3.45(9) no .
C53 C57 3.53(5) no .
C53 C65 3.11(5) no .
C53 C66 3.13(4) no .
C54 C58 3.56(5) no .
C56 C67 3.18(5) no .
C58 C73 3.12(5) no .
C58 C74 3.22(5) no .
C59 C75 3.31(8) no .
C60 C76 3.27(9) no .
C63 C65 3.1186 no .
C65 C263 3.2418 no .
C66 C69 2.98(6) no .
C66 C73 3.20(6) no .
C67 C73 3.23(6) no .
C69 C71 2.61(4) no .
C70 C72 2.73(7) no .
O6 C75 2.8576 no .
O6 C78 2.5774 no .
O1 C25 3.45(5) no 2_764
O1 C42 3.43(5) no 1_554
O1 C43 3.40(4) no 1_554
O1 C44 3.52(4) no 1_554
O1 C69 3.12(5) no 2_764
O1 C70 3.03(4) no 2_764
O2 O5 3.5229 no .
O2 O5 2.8675 no 2_754
O2 C77 3.5357 no .
O2 C78 3.4177 no 2_754
O3 C63 3.4998 no 2_764
O3 C64 3.5417 no 2_764
O3 C65 3.5157 no 2_764
O3 C263 3.5912 no 2_764
O3 O5 2.6116 no 2_754
O3 C78 2.4591 no 2_754
O4 C3 3.44(4) no 1_556
O4 C4 3.57(5) no 1_556
O4 C30 3.26(4) no 3_665
O4 C31 3.47(5) no 3_665
O4 C39 3.3134 no 2_755
O4 C64 2.95(7) no 3_665
N2 C55 3.48(4) no .
N2 C66 3.57(4) no .
N3 C53 3.53(3) no .
N7 C17 3.53(4) no .
N7 C34 3.54(5) no .
N8 C15 3.44(4) no .
N11 C35 2.4734 no .
N11 C62 3.52(7) no 3_664
N11 C264 3.42(12) no 3_664
C3 O4 3.44(4) no 1_554
C4 O4 3.57(5) no 1_554
C4 C43 3.46(5) no 1_554
C7 C67 3.54(4) no .
C8 C66 3.48(4) no .
C12 C65 3.45(5) no .
C13 C51 3.55(4) no .
C14 C51 3.45(5) no .
C14 C52 3.54(4) no .
C14 C250 3.4382 no .
C15 N8 3.44(4) no .
C16 C48 3.57(5) no .
C16 C49 3.57(5) no .
C17 N7 3.53(4) no .
C19 C79 3.52(9) no .
C24 C235 3.5091 no 2_654
C24 O6 3.5285 no 2_654
C25 O1 3.45(5) no 3_675
C26 C34 3.55(6) no 2_654
C26 C65 3.48(4) no .
C27 C48 3.44(4) no .
C30 O4 3.26(4) no 2_654
C30 C62 3.51(5) no 2_654
C30 C64 3.49(9) no .
C31 O4 3.47(5) no 2_654
C34 N7 3.54(5) no .
C34 C26 3.55(6) no 3_665
C34 C45 3.52(5) no .
C35 N11 2.4734 no .
C35 C80 2.6879 no .
C37 O5 2.6574 no 2_754
C37 C77 3.5400 no 2_754
C38 O5 2.3101 no 2_754
C38 C77 3.4197 no 2_754
C38 C78 2.9100 no 2_754
C39 O4 3.3134 no 3_774
C39 C64 3.2012 no 2_764
C39 C264 3.5535 no 2_764
C39 O5 3.5067 no 2_754
C39 C78 3.5000 no 2_754
C42 O1 3.43(5) no 1_556
C43 O1 3.40(4) no 1_556
C43 C4 3.46(5) no 1_556
C44 O1 3.52(4) no 1_556
C45 C34 3.52(5) no .
C48 C16 3.57(5) no .
C48 C27 3.44(4) no .
C49 C16 3.57(5) no .
C51 C13 3.55(4) no .
C51 C14 3.45(5) no .
C51 C73 3.49(4) no 3_675
C52 C14 3.54(4) no .
C53 N3 3.53(3) no .
C55 N2 3.48(4) no .
C62 N11 3.52(7) no 2_655
C62 C30 3.51(5) no 3_665
C62 C79 3.53(8) no 2_655
C62 C80 3.32(8) no 2_655
C63 O3 3.4998 no 3_675
C64 O3 3.5417 no 3_675
C64 O4 2.95(7) no 2_654
C64 C30 3.49(9) no .
C64 C39 3.2012 no 3_675
C65 O3 3.5157 no 3_675
C65 C12 3.45(5) no .
C65 C26 3.48(4) no .
C65 C73 3.56(5) no 3_675
C66 N2 3.57(4) no .
C66 C8 3.48(4) no .
C67 C7 3.54(4) no .
C69 O1 3.12(5) no 3_675
C70 O1 3.03(4) no 3_675
C73 C51 3.49(4) no 2_764
C73 C65 3.56(5) no 2_764
C74 C264 3.35(9) no 2_764
C79 C19 3.52(9) no .
C79 C62 3.53(8) no 3_664
C80 C35 2.6879 no .
C80 C62 3.32(8) no 3_664
C235 C24 3.5091 no 3_665
C235 O6 3.0803 no .
C250 C14 3.4382 no .
C263 O3 3.5912 no 3_675
C264 N11 3.42(12) no 2_655
C264 C39 3.5535 no 3_675
C264 C74 3.35(9) no 3_675
O5 O2 3.5229 no .
O5 O2 2.8675 no 3_775
O5 O3 2.6116 no 3_775
O5 C37 2.6574 no 3_775
O5 C38 2.3101 no 3_775
O5 C39 3.5067 no 3_775
O6 C24 3.5285 no 3_665
O6 C235 3.0803 no .
C75 C78 3.5765 no 3_775
C76 C78 3.0930 no 3_775
C77 O2 3.5357 no .
C77 C37 3.5400 no 3_775
C77 C38 3.4197 no 3_775
C78 O2 3.4177 no 3_775
C78 O3 2.4591 no 3_775
C78 C38 2.9100 no 3_775
C78 C39 3.5000 no 3_775
C78 C75 3.5765 no 2_754
C78 C76 3.0930 no 2_754
Zn1 H31 3.0725 no 3_664
Zn1 H32 3.1304 no 3_664
Zn2 H70 3.0397 no 2_765
Zn2 H71 3.1138 no 2_765
O1 H3A 2.7114 no .
O1 H3B 2.7300 no .
O1 H23A 3.2303 no .
O2 H37A 2.6960 no .
O2 H37B 3.1555 no .
O3 H36A 3.2871 no .
O3 H36B 2.7927 no .
O3 H37A 3.3547 no .
O3 H37B 2.8131 no .
O3 H39A 3.1347 no .
O3 H39B 2.0081 no .
O3 H39C 3.2836 no .
O4 H42A 2.7273 no .
O4 H42B 2.7457 no .
O4 H62A 3.2317 no .
N1 H19 3.2346 no .
N1 H22 2.9496 no .
N1 H31 2.8839 no 3_664
N1 H36A 3.5742 no .
N1 H21A 3.1889 no .
N1 H35C 3.4514 no .
N1 H21B 2.9018 no .
N1 H35F 3.5790 no .
N2 H9 3.2663 no .
N2 H31 3.0079 no 3_664
N3 H9 3.2639 no .
N3 H14 3.2252 no .
N3 H32 3.3132 no 3_664
N4 H14 3.2914 no .
N4 H19 3.2178 no .
N4 H32 3.1365 no 3_664
N5 H30 3.2444 no .
N5 H33 3.1953 no .
N6 H58 3.1924 no .
N6 H60 3.0845 no .
N6 H61 3.1325 no .
N6 H70 3.1203 no 2_765
N6 H74B 3.1646 no .
N6 H75A 3.5679 no .
N6 H75B 3.2653 no .
N7 H48 3.2380 no .
N7 H70 2.7898 no 2_765
N8 H48 3.1947 no .
N8 H53 3.2277 no .
N9 H53 3.2109 no .
N9 H58 3.2109 no .
N9 H71 2.9370 no 2_765
N10 H69 3.1903 no .
N10 H72 3.2672 no .
N11 H79A 3.1187 no .
N11 H79B 3.0735 no .
N11 H79C 3.0605 no .
C1 H3A 2.9118 no .
C1 H3B 2.9689 no .
C1 H31 2.8016 no 3_664
C1 H36A 2.8347 no .
C1 H36B 2.7718 no .
C1 H21A 3.1646 no .
C1 H35B 3.4867 no .
C1 H21B 2.8794 no .
C2 H22 2.7480 no .
C2 H31 2.7484 no 3_664
C2 H36A 3.5422 no .
C2 H36B 2.9875 no .
C3 H22 3.0517 no .
C3 H31 3.5952 no 3_664
C3 H36B 2.7551 no .
C4 H23A 3.3219 no .
C5 H3A 3.0994 no .
C5 H3B 3.1046 no .
C5 H23A 2.7263 no .
C5 H23B 3.2269 no .
C5 H23C 3.1296 no .
C6 H3A 3.0057 no .
C6 H3B 3.0011 no .
C6 H31 2.8144 no 3_664
C7 H9 2.7552 no .
C8 H23A 3.4074 no .
C8 H23B 2.8316 no .
C8 H23C 2.9177 no .
C9 H23B 3.0890 no .
C9 H23C 3.2520 no .
C9 H24B 2.9209 no .
C9 H25A 3.1345 no .
C10 H24A 3.3608 no .
C10 H24B 2.7777 no .
C10 H25A 3.1144 no .
C11 H9 2.6941 no .
C11 H25A 2.7177 no .
C11 H25B 2.6984 no .
C11 H25C 3.3250 no .
C11 H26A 2.8341 no .
C11 H26B 2.8370 no .
C11 H26C 3.3349 no .
C12 H14 2.6547 no .
C12 H24A 2.7225 no .
C12 H24B 3.2801 no .
C12 H25B 3.3374 no .
C13 H26A 3.2772 no .
C13 H26B 3.2101 no .
C13 H26C 2.7195 no .
C13 H32 3.4160 no 3_664
C14 H26C 2.7653 no .
C14 H32 3.3351 no 3_664
C15 H32 3.2237 no 3_664
C16 H14 2.7083 no .
C16 H28 2.5999 no .
C16 H34A 3.1545 no .
C16 H34B 3.2180 no .
C16 H34C 2.6797 no .
C17 H19 2.5920 no .
C17 H28 2.8249 no .
C18 H34A 2.8229 no .
C18 H34B 2.8177 no .
C18 H34C 3.3598 no .
C19 H34A 3.0424 no .
C19 H34B 2.9457 no .
C19 H21A 2.9071 no .
C19 H35C 3.1574 no .
C19 H21B 2.9404 no .
C19 H35D 3.4546 no .
C19 H35F 2.5950 no .
C20 H22 3.0255 no .
C20 H36A 3.5494 no .
C20 H35A 3.4259 no .
C20 H35B 3.3917 no .
C20 H35C 2.7676 no .
C20 H35D 3.1578 no .
C20 H35E 3.1407 no .
C20 H35F 2.4264 no .
C21 H19 2.7801 no .
C21 H36A 3.1235 no .
C21 H36B 3.5315 no .
C21 H37A 2.7437 no .
C21 H37B 3.2591 no .
C22 H3A 3.2410 no .
C22 H3B 3.3325 no .
C22 H37A 2.5635 no .
C22 H37B 2.6070 no .
C22 H35A 3.2969 no .
C22 H35B 2.6751 no .
C22 H35C 3.2598 no .
C22 H35D 3.2047 no .
C22 H35E 2.5143 no .
C22 H35F 3.1069 no .
C23 H9 2.8816 no .
C24 H9 2.8187 no .
C24 H26A 3.1964 no .
C24 H26B 3.1803 no .
C25 H9 3.2591 no .
C26 H14 2.8083 no .
C26 H24A 2.8755 no .
C27 H14 2.7814 no .
C27 H30 2.7976 no .
C27 H34C 2.8843 no .
C28 H30 2.7432 no .
C28 H33 2.6748 no .
C28 H34C 2.4817 no .
C29 H31 3.2194 no .
C29 H32 3.2021 no .
C30 H28 3.3570 no .
C30 H33 3.2258 no .
C31 H32 3.0985 no .
C31 H33 3.5934 no .
C32 H31 3.0959 no .
C33 H28 2.6741 no .
C33 H30 3.2333 no .
C33 H31 3.5930 no .
C34 H19 2.6426 no .
C34 H28 2.5078 no .
C35 H19 3.4123 no .
C35 H22 2.5251 no .
C35 H37A 3.5571 no .
C36 H3A 3.4915 no .
C36 H3B 3.0141 no .
C36 H21A 2.8272 no .
C36 H21B 2.3502 no .
C36 H35E 3.3691 no .
C37 H22 2.5566 no .
C37 H21A 2.8327 no .
C37 H21B 2.8187 no .
C37 H35D 3.3393 no .
C37 H35E 2.9566 no .
C38 H36A 2.7477 no .
C38 H36B 2.7868 no .
C38 H39A 2.9268 no .
C38 H39B 2.3587 no .
C38 H39C 3.0097 no .
C40 H42A 2.8493 no .
C40 H42B 2.8926 no .
C40 H60 3.1660 no .
C40 H70 3.0760 no 2_765
C40 H74B 3.2040 no .
C40 H75A 2.5485 no .
C40 H75B 2.8228 no .
C41 H61 2.8239 no .
C41 H70 2.9082 no 2_765
C41 H75A 2.9111 no .
C42 H61 3.1326 no .
C42 H75A 3.1030 no .
C43 H62A 3.3228 no .
C44 H42A 3.0204 no .
C44 H42B 3.0358 no .
C44 H62A 2.7567 no .
C44 H62B 3.0543 no .
C44 H62C 3.3455 no .
C44 H70 3.4752 no 2_765
C45 H42A 2.9694 no .
C45 H42B 2.9898 no .
C45 H70 2.7010 no 2_765
C46 H48 2.7002 no .
C47 H62A 3.3375 no .
C47 H62B 3.0731 no .
C47 H62C 2.7585 no .
C47 H70 3.5958 no 2_765
C48 H62C 2.9556 no .
C48 H63B 3.0561 no .
C48 H64A 3.3403 no .
C48 H63C 2.9709 no .
C48 H64D 3.2439 no .
C49 H63A 3.4057 no .
C49 H63B 2.8532 no .
C49 H64A 3.1303 no .
C49 H63C 2.8313 no .
C49 H63D 3.3909 no .
C49 H64D 3.0041 no .
C50 H48 2.6786 no .
C50 H65A 3.2382 no .
C50 H65B 3.0538 no .
C50 H65C 2.6452 no .
C50 H64A 2.6775 no .
C50 H64B 3.0383 no .
C50 H64C 3.3623 no .
C51 H53 2.6450 no .
C51 H63A 2.6647 no .
C51 H63B 3.2750 no .
C51 H64A 3.4888 no .
C51 H64B 3.5026 no .
C51 H63C 3.3479 no .
C51 H63D 2.7500 no .
C51 H64D 3.3969 no .
C51 H64F 3.5653 no .
C52 H65A 2.8142 no .
C52 H65B 2.8129 no .
C52 H65C 3.3189 no .
C53 H65A 3.0614 no .
C53 H65B 3.1152 no .
C53 H66 2.8036 no .
C53 H71 3.5034 no 2_765
C54 H66 2.7110 no .
C54 H71 3.1857 no 2_765
C55 H53 2.6471 no .
C55 H67 2.7130 no .
C55 H73A 2.8669 no .
C55 H73B 2.8500 no .
C55 H73C 3.3453 no .
C56 H58 2.6406 no .
C56 H66 3.3166 no .
C56 H67 2.9566 no .
C57 H71 3.4689 no 2_765
C57 H73A 3.1395 no .
C57 H73B 3.2374 no .
C57 H73C 2.6551 no .
C58 H60 2.7304 no .
C58 H73C 2.7224 no .
C58 H74B 3.3619 no .
C58 H74C 3.0906 no .
C59 H61 3.1530 no .
C59 H74A 3.3388 no .
C59 H74B 2.6413 no .
C59 H74C 2.8264 no .
C59 H75B 3.0958 no .
C60 H58 2.5928 no .
C60 H75A 3.3892 no .
C60 H75B 2.6350 no .
C60 H76A 2.8742 no .
C61 H42A 3.2561 no .
C61 H42B 3.3052 no .
C61 H74A 2.7123 no .
C61 H74B 2.8203 no .
C61 H74C 3.4041 no .
C61 H76A 2.4987 no .
C61 H76B 2.7440 no .
C62 H48 2.9271 no .
C63 H48 2.8949 no .
C63 H65C 2.7084 no .
C64 H48 3.3368 no .
C64 H65C 3.3582 no .
C65 H53 2.7698 no .
C65 H63A 2.7768 no .
C65 H63D 2.9495 no .
C66 H53 2.7827 no .
C66 H69 2.6817 no .
C66 H73A 3.2211 no .
C66 H73B 3.1546 no .
C67 H69 2.6146 no .
C67 H72 2.6519 no .
C67 H73A 3.0976 no .
C67 H73B 2.9361 no .
C68 H66 2.5533 no .
C68 H70 3.2543 no .
C68 H71 3.2513 no .
C69 H66 2.6383 no .
C69 H67 3.2669 no .
C69 H71 3.5429 no .
C69 H72 3.1422 no .
C70 H71 3.0844 no .
C70 H74B 3.4621 no 3_674
C71 H69 3.5411 no .
C71 H70 3.0915 no .
C72 H67 2.6219 no .
C72 H69 3.1250 no .
C73 H58 2.7616 no .
C73 H67 2.6218 no .
C74 H58 3.1172 no .
C74 H61 2.5681 no .
C74 H76A 3.5378 no .
C221 H19 2.7000 no .
C221 H36A 2.5010 no .
C221 H36B 3.2490 no .
C221 H37A 2.5047 no .
C221 H37B 3.2925 no .
C235 H19 2.7304 no .
C235 H22 2.8686 no .
C235 H37A 2.5759 no .
C235 H37B 3.3990 no .
C250 H48 2.6344 no .
C250 H65A 3.1824 no .
C250 H65B 3.2445 no .
C250 H65C 2.6921 no .
C250 H64D 2.5415 no .
C250 H64E 3.2796 no .
C250 H64F 3.0032 no .
C263 H48 2.8131 no .
C263 H65C 2.8373 no .
C264 H48 3.1661 no .
C264 H65C 3.4140 no .
H3A H22 2.7273 no .
H3A H31 3.4418 no 3_664
H3A H36B 2.8617 no .
H3B H22 3.2168 no .
H3B H36A 3.4048 no .
H3B H36B 2.1996 no .
H9 H23B 2.6044 no .
H9 H23C 2.8459 no .
H9 H24B 2.3801 no .
H9 H25A 2.7452 no .
H14 H26A 3.4782 no .
H14 H26B 3.3995 no .
H14 H26C 2.1799 no .
H19 H34A 2.5610 no .
H19 H34B 2.4053 no .
H19 H34C 3.5994 no .
H19 H21A 2.7216 no .
H19 H35A 3.5891 no .
H19 H35C 3.1856 no .
H19 H21B 2.9371 no .
H19 H35D 2.9410 no .
H19 H35F 2.2292 no .
H22 H31 3.4848 no 3_664
H22 H36A 2.7902 no .
H22 H36B 2.2308 no .
H22 H37A 2.8385 no .
H22 H37B 2.3531 no .
H22 H21A 2.5923 no .
H22 H35A 3.1874 no .
H22 H35B 2.1796 no .
H22 H35C 3.1656 no .
H22 H21B 2.9395 no .
H22 H35E 2.5134 no .
H22 H35F 3.3890 no .
H24A H25A 2.8509 no .
H24A H25B 2.3884 no .
H24A H25C 2.3625 no .
H24A H26A 2.6365 no .
H24A H26B 2.8176 no .
H24B H25A 2.3737 no .
H24B H25B 2.8510 no .
H24B H25C 2.3769 no .
H25B H26B 3.0572 no .
H28 H33 2.4905 no .
H28 H34A 3.0513 no .
H28 H34B 3.1365 no .
H28 H34C 1.6715 no .
H30 H31 2.2826 no .
H32 H33 2.2182 no .
H36A H37A 2.4030 no .
H36A H37B 2.8600 no .
H36A H21A 3.0151 no .
H36A H21B 2.0964 no .
H36B H37A 2.8592 no .
H36B H37B 2.3738 no .
H36B H21B 3.2726 no .
H37A H21A 2.2020 no .
H37A H35A 3.4780 no .
H37A H21B 2.3612 no .
H37A H35D 2.4706 no .
H37A H35E 2.4063 no .
H37A H35F 3.5353 no .
H37B H21A 3.1509 no .
H37B H35B 3.4153 no .
H37B H21B 3.4683 no .
H37B H35E 2.8363 no .
H42A H61 2.8432 no .
H42A H75A 3.4675 no .
H42B H61 3.2236 no .
H42B H75A 2.5539 no .
H42B C75 3.2867 no .
H48 H62B 3.2572 no .
H48 H62C 2.4242 no .
H48 H63B 2.5360 no .
H48 H64A 2.9645 no .
H48 H64C 3.5677 no .
H48 H63C 2.4670 no .
H48 H64D 2.8356 no .
H48 H64E 3.3027 no .
H53 H65A 2.5662 no .
H53 H65B 2.6727 no .
H53 H66 2.2163 no .
H58 H60 2.5476 no .
H58 H73A 3.2763 no .
H58 H73B 3.4931 no .
H58 H73C 2.1341 no .
H58 H74B 3.4605 no .
H58 H74C 2.7551 no .
H60 H61 2.6927 no .
H60 H74A 2.4520 no .
H60 H74B 2.8659 no .
H60 H74C 2.3451 no .
H60 H75A 3.5080 no .
H60 H75B 2.4047 no .
H60 C75 2.5869 no .
H60 C76 3.0077 no .
H60 H76A 2.5027 no .
H61 H74A 2.3964 no .
H61 H74B 2.7238 no .
H61 H74C 3.4873 no .
H61 H75A 2.5218 no .
H61 H75B 2.8609 no .
H61 C76 2.5188 no .
H61 H76A 2.4734 no .
H61 H76B 2.4758 no .
H65A H63A 3.5640 no .
H65A H63D 3.4388 no .
H65B H63A 3.2071 no .
H65C H63A 2.1714 no .
H65C H63B 3.5697 no .
H65C H64B 2.9746 no .
H65C H63D 2.3485 no .
H65C H64F 3.0386 no .
H66 H67 2.6916 no .
H66 H69 2.0970 no .
H67 H69 3.5172 no .
H67 H72 2.4786 no .
H67 H73A 2.5154 no .
H67 H73B 2.1797 no .
H67 H73C 3.5381 no .
H69 H70 2.2668 no .
H70 H74B 3.5405 no 3_674
H71 H72 2.3544 no .
H74A H76A 3.1294 no .
H75A O6 2.9382 no .
H75A C77 2.9247 no .
H75A H76A 2.8366 no .
H75A H76B 2.2984 no .
H75B O6 2.6134 no .
H75B C77 2.7073 no .
H75B H76A 2.4701 no .
H75B H76B 2.8417 no .
O5 H76A 2.8008 no .
O5 H76B 2.8649 no .
O6 H76A 3.2125 no .
O6 H76B 3.1431 no .
O6 H78A 2.0029 no .
O6 H78B 3.1903 no .
O6 H78C 3.2496 no .
C77 H78A 2.3374 no .
C77 H78B 2.9427 no .
C77 H78C 2.9763 no .
H63A H64A 2.8348 no .
H63A H64B 2.2687 no .
H63A H64C 2.5485 no .
H63B H64A 2.5726 no .
H63B H64B 2.8240 no .
H63B H64C 2.2550 no .
H63C H64D 2.6165 no .
H63C H64E 2.2595 no .
H63C H64F 2.8199 no .
H63D H64D 2.8262 no .
H63D H64E 2.6055 no .
H63D H64F 2.2649 no .
H21A H35A 2.1828 no .
H21A H35B 2.7013 no .
H21A H35C 2.7026 no .
H21B H35D 2.2399 no .
H21B H35E 2.7309 no .
H21B H35F 2.7435 no .
O1 H25A 3.1125 no 2_764
O1 H25B 3.2894 no 2_764
O1 H25C 3.3858 no 2_764
O1 H42A 2.9341 no 1_554
O1 H69 2.5346 no 2_764
O1 H70 2.3950 no 2_764
O2 H37B 3.4030 no 3_775
O2 H63A 3.4524 no 2_764
O2 H64E 3.5535 no 2_764
O2 H64F 3.0366 no 2_764
O2 H76A 3.3662 no .
O2 H78B 2.9646 no 2_754
O3 H26B 3.1742 no 2_764
O3 H42B 3.5233 no 3_774
O3 H65C 2.5654 no 2_764
O3 H63A 2.7062 no 2_764
O3 H64B 2.9089 no 2_764
O3 H63D 2.7886 no 2_764
O3 H64F 3.0081 no 2_764
O3 H78A 3.3998 no 2_754
O3 H78B 2.1001 no 2_754
O3 H78C 2.4070 no 2_754
O4 H3A 2.7442 no 1_556
O4 H30 2.5513 no 3_665
O4 H31 2.9565 no 3_665
O4 H64A 3.0790 no 3_665
O4 H64B 2.5884 no 3_665
O4 H64C 2.7054 no 3_665
O4 H63C 3.5917 no 3_665
O4 H63D 3.5218 no 3_665
O4 H39A 3.2460 no 2_755
O4 H39B 2.8698 no 2_755
O4 H39C 3.2875 no 2_755
N3 H53 3.4090 no .
N3 H79B 3.2585 no 2_654
N4 H79A 3.3370 no .
N5 H62A 3.5643 no 2_654
N5 H79A 3.4586 no 2_655
N5 H79C 3.3697 no 3_665
N6 H21B 3.3326 no .
N7 H34A 2.8570 no .
N8 H73A 3.5718 no 3_675
N11 H9 3.5055 no 3_665
N11 H23C 3.4984 no 3_665
N11 H24B 3.4202 no 3_665
N11 H48 3.0007 no 3_664
N11 H62C 2.6102 no 3_664
N11 H74A 3.3303 no 2_754
N11 H74C 3.2592 no 2_754
N11 H63B 3.1238 no 3_664
N11 H64C 3.4456 no 3_664
N11 H63C 3.4125 no 3_664
N11 H64D 3.4260 no 3_664
N11 H64E 2.7107 no 3_664
N11 H35A 2.6305 no .
N11 H35B 2.5532 no .
N11 H35C 1.8745 no .
N11 H35E 3.5937 no .
N11 H35F 3.2448 no .
C2 H73B 3.2163 no .
C3 H65B 3.3598 no 2_764
C3 H73B 3.3676 no .
C3 H39C 3.3486 no 2_754
C4 H42A 3.4669 no 1_554
C4 H69 3.4234 no 2_764
C4 H70 3.4484 no 2_764
C4 H73B 3.5320 no .
C5 H62A 3.4846 no 1_554
C5 H67 3.4646 no .
C5 H73B 3.5196 no .
C6 H73B 3.2886 no .
C7 H62A 3.3376 no 1_554
C7 H62C 3.5430 no 1_554
C7 H67 3.4957 no .
C8 H62A 3.4886 no 1_554
C8 H66 3.5463 no .
C9 H66 3.5437 no .
C9 H79B 3.2615 no 2_654
C10 H53 3.5378 no .
C10 H65A 3.5313 no .
C10 H79B 2.8589 no 2_654
C11 H34B 3.5150 no 2_654
C11 H65A 2.9718 no .
C11 H79B 2.9904 no 2_654
C12 H34B 2.8340 no 2_654
C12 H65A 2.6302 no .
C12 H79B 3.3955 no 2_654
C13 H34B 3.0801 no 2_654
C13 H65A 3.0477 no .
C13 H79B 3.5623 no 2_654
C14 H34B 3.4232 no 2_654
C14 H34C 3.4009 no 2_654
C14 H64A 3.5086 no .
C16 H33 3.0922 no 2_654
C17 H33 3.5572 no 2_654
C17 H79A 3.0933 no .
C18 H79A 2.7950 no .
C19 H79A 2.8176 no .
C19 H79B 3.5073 no .
C20 H79A 3.4832 no .
C21 H75B 3.4245 no .
C23 H62C 3.4382 no 1_554
C23 H72 3.4785 no .
C24 H65A 3.5507 no .
C24 H74A 3.1196 no 3_674
C24 H35A 3.1027 no 2_654
C24 H35D 3.1820 no 2_654
C24 H35F 3.1215 no 2_654
C25 H61 3.3313 no 3_674
C25 H65A 3.2214 no .
C25 H74A 3.3311 no 3_674
C25 H74B 3.3543 no 3_674
C26 H34A 3.2416 no 2_654
C26 H34B 3.0628 no 2_654
C26 H42B 2.9690 no 2_654
C26 H65A 2.8934 no .
C26 H65C 3.2732 no .
C26 H75A 3.3078 no 2_654
C26 H64B 3.3384 no .
C27 H33 2.9258 no 2_654
C27 H48 3.4818 no .
C27 H64A 2.8412 no .
C27 H63C 3.3982 no .
C28 H32 3.4718 no 2_654
C28 H33 3.1391 no 2_654
C28 H48 3.5740 no .
C28 H62B 3.3175 no .
C28 H64A 3.4692 no .
C29 H62A 3.5701 no 2_654
C29 H62B 3.3732 no .
C29 H62B 3.5948 no 2_654
C29 H64A 3.5650 no .
C29 H79C 3.2384 no 3_665
C30 H62A 2.8336 no 2_654
C30 H62B 3.3233 no 2_654
C30 H64A 2.9430 no .
C30 H64C 3.1568 no .
C30 H63C 3.3178 no .
C30 H79C 3.5432 no 3_665
C31 H62A 2.8831 no 2_654
C31 H79C 3.5913 no 3_665
C32 H79A 3.2769 no 2_655
C32 H79B 3.4603 no 3_665
C32 H79C 3.1059 no 3_665
C33 H62B 3.1450 no .
C33 H79C 3.0410 no 3_665
C34 H14 3.5945 no 3_665
C34 H26A 3.1951 no 3_665
C34 H26C 3.3717 no 3_665
C34 H32 3.5259 no 2_654
C34 H79A 3.5775 no .
C34 H79B 3.4647 no .
C35 H24B 3.2588 no 3_665
C35 H74A 3.3431 no 2_754
C35 H39A 3.4595 no 2_754
C36 H58 3.5336 no .
C36 H65C 3.5864 no 2_764
C36 H64F 3.4656 no 2_764
C37 H76A 3.4716 no 2_754
C38 H63A 3.1418 no 2_764
C38 H64F 2.9211 no 2_764
C38 H78B 2.6950 no 2_754
C38 H78C 3.1669 no 2_754
C39 H3A 3.2104 no 3_775
C39 H22 3.1426 no 3_775
C39 H37B 3.4809 no 3_775
C39 H63A 3.3659 no 2_764
C39 H64B 2.9119 no 2_764
C39 H64C 2.7576 no 2_764
C39 H63D 3.1838 no 2_764
C39 H64E 3.2944 no 2_764
C39 H64F 3.2221 no 2_764
C39 H35B 3.4112 no 3_775
C39 H78B 2.7227 no 2_754
C41 H26A 3.5221 no 3_665
C41 H34A 3.1483 no .
C42 H3A 3.5579 no 1_556
C42 H26A 3.4214 no 3_665
C42 H26C 3.3682 no 3_665
C42 H39B 3.2998 no 2_755
C42 H78A 3.5499 no 3_775
C42 H78B 2.9179 no 3_775
C43 H3A 3.2031 no 1_556
C43 H26C 3.3527 no 3_665
C43 H30 3.4603 no 3_665
C43 H34A 3.5758 no .
C43 H64B 3.2830 no 3_665
C43 H39B 3.4624 no 2_755
C44 H34A 2.9543 no .
C45 H34A 2.6317 no .
C46 H23C 3.2023 no 1_556
C46 H28 3.5845 no .
C46 H34A 3.3057 no .
C46 H34C 3.5378 no .
C47 H23C 3.2316 no 1_556
C47 H34A 3.2146 no .
C48 H23C 3.1904 no 1_556
C50 H73C 3.1406 no 3_675
C51 H14 3.4927 no .
C51 H73A 3.3409 no 3_675
C51 H73C 2.9771 no 3_675
C52 H73A 3.1061 no 3_675
C52 H73C 3.4282 no 3_675
C53 H73A 3.3539 no 3_675
C55 H72 3.3443 no 3_675
C58 H36A 2.9730 no .
C58 H64D 3.4371 no 2_764
C58 H21B 3.2021 no .
C59 H36A 3.3839 no .
C59 H21B 2.9259 no .
C60 H36A 3.5834 no .
C60 H64D 3.4200 no 2_764
C60 H64E 3.5263 no 2_764
C60 H64F 3.3165 no 2_764
C60 H21B 3.2930 no .
C61 H25C 3.3334 no 2_765
C61 H21B 3.5621 no .
C61 H78A 3.2826 no 3_775
C62 H23C 3.1946 no 1_556
C62 H30 3.4475 no 3_665
C62 H79C 2.8551 no 2_655
C63 H39A 3.2909 no 3_675
C63 H39B 3.4850 no 3_675
C64 H14 3.3783 no .
C64 H26C 3.3848 no .
C64 H30 2.7290 no .
C64 H39A 2.7363 no 3_675
C64 H39B 2.7941 no 3_675
C65 H3B 3.1998 no 3_675
C65 H25B 3.1774 no .
C65 H26B 2.9038 no .
C65 H36B 3.3984 no 3_675
C65 H73B 3.3774 no 3_675
C65 H73C 3.0251 no 3_675
C66 H72 2.8695 no 3_675
C67 H71 3.2841 no 3_675
C67 H72 3.0781 no 3_675
C68 H23B 3.1863 no .
C68 H72 3.4540 no 3_675
C69 H23A 3.2146 no 3_675
C69 H25A 3.3784 no .
C69 H72 3.5255 no 3_675
C70 H23A 3.0933 no 3_675
C71 H23B 3.5667 no .
C71 H73A 3.0572 no 2_764
C72 H23A 3.5351 no .
C72 H23B 3.0125 no .
C73 H65B 2.8500 no 2_764
C73 H71 3.5211 no 3_675
C74 H9 3.4487 no 2_765
C74 H23B 3.5272 no 2_765
C74 H24B 3.0694 no 2_765
C74 H25C 3.4237 no 2_765
C74 H63B 3.5842 no 2_764
C74 H64D 2.9795 no 2_764
C74 H64E 3.0605 no 2_764
C74 H64F 3.4805 no 2_764
C74 H35A 3.4757 no 3_775
C79 H19 3.4568 no .
C79 H34B 3.2706 no .
C79 H62A 3.5148 no 3_664
C79 H62B 3.4520 no 3_664
C79 H62C 3.0580 no 3_664
C79 H35C 2.7240 no .
C79 H35F 3.3777 no .
C80 H9 3.4888 no 3_665
C80 H24B 3.4181 no 3_665
C80 H62B 3.3970 no 3_664
C80 H62C 2.5463 no 3_664
C80 H35A 2.8909 no .
C80 H35B 3.0956 no .
C80 H35C 1.8221 no .
C80 H35F 2.9929 no .
C221 H75B 2.8405 no .
C235 H24A 2.9149 no 3_665
C235 H24B 3.1952 no 3_665
C235 H75B 2.8900 no .
C250 H14 3.2195 no .
C263 H14 3.5982 no .
C263 H30 3.5932 no .
C263 H39A 3.2520 no 3_675
C263 H39B 3.3758 no 3_675
C264 H58 3.1360 no 3_675
C264 H60 3.0612 no 3_675
C264 H74A 3.5687 no 3_675
C264 H74C 2.6058 no 3_675
C264 H39A 2.9745 no 3_675
C264 H39B 3.5739 no 3_675
H3A O4 2.7442 no 1_554
H3A C39 3.2104 no 2_754
H3A C42 3.5579 no 1_554
H3A C43 3.2031 no 1_554
H3A H42A 2.9834 no 1_554
H3A H39A 3.3278 no 2_754
H3A H39B 3.4225 no 2_754
H3A H39C 2.4589 no 2_754
H3B C65 3.1998 no 2_764
H3B H25B 3.2311 no 2_764
H3B H65A 3.4600 no 2_764
H3B H65B 2.4381 no 2_764
H3B H65C 3.2922 no 2_764
H3B H73B 2.9525 no .
H3B H73C 3.4952 no .
H3B H39C 3.5079 no 2_754
H9 N11 3.5055 no 2_654
H9 C74 3.4487 no 3_674
H9 C80 3.4888 no 2_654
H9 H74A 3.2935 no 3_674
H9 H74B 3.0167 no 3_674
H9 H74C 3.4852 no 3_674
H9 H79B 3.4477 no 2_654
H14 C34 3.5945 no 2_654
H14 C51 3.4927 no .
H14 C64 3.3783 no .
H14 C250 3.2195 no .
H14 C263 3.5982 no .
H14 H34B 3.3648 no 2_654
H14 H34C 3.1619 no 2_654
H14 H64A 2.7764 no .
H14 H64B 3.1843 no .
H14 H63C 3.5006 no .
H14 H63D 3.3964 no .
H19 C79 3.4568 no .
H19 H26A 3.0877 no 3_665
H19 H75B 3.5389 no .
H19 H79A 2.9537 no .
H19 H79B 3.1989 no .
H22 C39 3.1426 no 2_754
H22 H39A 2.6788 no 2_754
H22 H39C 2.7545 no 2_754
H23A C69 3.2146 no 2_764
H23A C70 3.0933 no 2_764
H23A C72 3.5351 no .
H23A H69 3.2414 no 2_764
H23A H70 3.0335 no 2_764
H23A H72 3.1772 no .
H23B C68 3.1863 no .
H23B C71 3.5667 no .
H23B C72 3.0125 no .
H23B C74 3.5272 no 3_674
H23B H72 3.0853 no .
H23B H74B 2.9929 no 3_674
H23B H74C 3.1785 no 3_674
H23C N11 3.4984 no 2_654
H23C C46 3.2023 no 1_554
H23C C47 3.2316 no 1_554
H23C C48 3.1904 no 1_554
H23C C62 3.1946 no 1_554
H23C H48 2.9571 no 1_554
H23C H62A 3.3409 no 1_554
H23C H62C 2.6403 no 1_554
H23C H74C 3.2658 no 3_674
H24A C235 2.9149 no 2_654
H24A H74A 3.4909 no 3_674
H24A H75A 3.4870 no 2_654
H24A O6 2.7388 no 2_654
H24A H21A 3.4935 no 2_654
H24A H35A 2.9141 no 2_654
H24A H35D 2.4021 no 2_654
H24A H35E 3.2422 no 2_654
H24A H35F 2.6891 no 2_654
H24B N11 3.4202 no 2_654
H24B C35 3.2588 no 2_654
H24B C74 3.0694 no 3_674
H24B C80 3.4181 no 2_654
H24B C235 3.1952 no 2_654
H24B H74A 2.3225 no 3_674
H24B H74B 3.0381 no 3_674
H24B H74C 3.5108 no 3_674
H24B H35A 2.4189 no 2_654
H24B H35C 3.3189 no 2_654
H24B H35D 3.1130 no 2_654
H24B H35E 3.1948 no 2_654
H24B H35F 2.7563 no 2_654
H24B H79B 3.3820 no 2_654
H25A O1 3.1125 no 3_675
H25A C69 3.3784 no .
H25A H65A 3.3976 no .
H25A H66 3.4604 no .
H25A H69 2.8400 no .
H25A H70 3.5958 no .
H25A H74A 3.3586 no 3_674
H25A H74B 2.9682 no 3_674
H25B O1 3.2894 no 3_675
H25B C65 3.1774 no .
H25B H3B 3.2311 no 3_675
H25B H65A 2.4877 no .
H25B H65B 3.1722 no .
H25B H65C 3.4393 no .
H25C O1 3.3858 no 3_675
H25C C61 3.3334 no 3_674
H25C C74 3.4237 no 3_674
H25C H42A 2.9201 no 3_674
H25C H61 2.4436 no 3_674
H25C H74A 2.9786 no 3_674
H25C H74B 3.0924 no 3_674
H25C O6 3.2970 no 2_654
H25C H78A 3.3059 no 2_654
H26A C34 3.1951 no 2_654
H26A C41 3.5221 no 2_654
H26A C42 3.4214 no 2_654
H26A H19 3.0877 no 2_654
H26A H34A 2.7662 no 2_654
H26A H34B 2.7602 no 2_654
H26A H42B 2.7081 no 2_654
H26A H75A 2.5738 no 2_654
H26A C75 3.4834 no 2_654
H26A H35D 3.5421 no 2_654
H26B O3 3.1742 no 3_675
H26B C65 2.9038 no .
H26B H42B 2.9961 no 2_654
H26B H65A 2.4084 no .
H26B H65C 2.5704 no .
H26B H75A 3.2319 no 2_654
H26B H64B 3.1957 no .
H26B H63D 3.3399 no .
H26B H78C 3.3401 no 1_455
H26C C34 3.3717 no 2_654
H26C C42 3.3682 no 2_654
H26C C43 3.3527 no 2_654
H26C C64 3.3848 no .
H26C H34A 3.0074 no 2_654
H26C H34B 3.0898 no 2_654
H26C H34C 3.4827 no 2_654
H26C H42B 2.7053 no 2_654
H26C H65A 3.2374 no .
H26C H65C 3.3485 no .
H26C H64A 3.3436 no .
H26C H64B 2.6283 no .
H26C H63D 3.0737 no .
H28 C46 3.5845 no .
H28 H32 3.0961 no 2_654
H28 H33 3.3137 no 2_654
H28 H62B 2.9915 no .
H30 O4 2.5513 no 2_654
H30 C43 3.4603 no 2_654
H30 C62 3.4475 no 2_654
H30 C64 2.7290 no .
H30 C263 3.5932 no .
H30 H62A 2.8639 no 2_654
H30 H62B 3.2345 no 2_654
H30 H64A 2.1827 no .
H30 H64B 3.1230 no .
H30 H64C 2.5255 no .
H30 H63C 2.7019 no .
H31 O4 2.9565 no 2_654
H31 H62A 2.9719 no 2_654
H31 H64C 3.4418 no .
H32 C28 3.4718 no 3_665
H32 C34 3.5259 no 3_665
H32 H28 3.0961 no 3_665
H32 H34B 3.2427 no 3_665
H32 H34C 3.0734 no 3_665
H32 H79A 3.2200 no 2_655
H32 H79B 3.4521 no 3_665
H32 H79C 3.4970 no 3_665
H33 C16 3.0922 no 3_665
H33 C17 3.5572 no 3_665
H33 C27 2.9258 no 3_665
H33 C28 3.1391 no 3_665
H33 H28 3.3137 no 3_665
H33 H62B 2.8188 no .
H33 H79C 3.4017 no 3_665
H34A N7 2.8570 no .
H34A C26 3.2416 no 3_665
H34A C41 3.1483 no .
H34A C43 3.5758 no .
H34A C44 2.9543 no .
H34A C45 2.6317 no .
H34A C46 3.3057 no .
H34A C47 3.2146 no .
H34A H26A 2.7662 no 3_665
H34A H26C 3.0074 no 3_665
H34B C11 3.5150 no 3_665
H34B C12 2.8340 no 3_665
H34B C13 3.0801 no 3_665
H34B C14 3.4232 no 3_665
H34B C26 3.0628 no 3_665
H34B C79 3.2706 no .
H34B H14 3.3648 no 3_665
H34B H26A 2.7602 no 3_665
H34B H26C 3.0898 no 3_665
H34B H32 3.2427 no 2_654
H34B H79A 3.0574 no .
H34B H79B 2.6338 no .
H34C C14 3.4009 no 3_665
H34C C46 3.5378 no .
H34C H14 3.1619 no 3_665
H34C H26C 3.4827 no 3_665
H34C H32 3.0734 no 2_654
H36A C58 2.9730 no .
H36A C59 3.3839 no .
H36A C60 3.5834 no .
H36A H58 2.5911 no .
H36A H60 2.9020 no .
H36A H65C 3.5214 no 2_764
H36A H73C 3.1001 no .
H36A H75B 3.5550 no .
H36A H63A 3.2144 no 2_764
H36A H64F 2.8037 no 2_764
H36B C65 3.3984 no 2_764
H36B H65B 3.0103 no 2_764
H36B H65C 2.8963 no 2_764
H36B H73C 3.4792 no .
H36B H63A 3.5643 no 2_764
H36B H64F 3.5959 no 2_764
H36B H39C 3.4007 no 2_754
H37A H60 3.5085 no .
H37A H75B 2.8513 no .
H37A O5 3.1286 no 2_754
H37A O6 2.9035 no .
H37A C77 3.3860 no .
H37A H76A 3.2782 no 2_754
H37A H76B 3.2971 no 2_754
H37B O2 3.4030 no 2_754
H37B C39 3.4809 no 2_754
H37B O5 2.1858 no 2_754
H37B C76 3.2482 no 2_754
H37B C77 2.9615 no 2_754
H37B C78 3.2735 no 2_754
H37B H39A 3.3995 no 2_754
H37B H39C 3.1127 no 2_754
H37B H76A 2.8272 no 2_754
H37B H76B 3.3655 no 2_754
H37B H78C 3.2797 no 2_754
H42A O1 2.9341 no 1_556
H42A C4 3.4669 no 1_556
H42A H3A 2.9834 no 1_556
H42A H25C 2.9201 no 2_765
H42A C78 3.2974 no 3_775
H42A H39B 3.1375 no 2_755
H42A H39C 3.2922 no 2_755
H42A H78A 3.1212 no 3_775
H42A H78B 2.6300 no 3_775
H42B O3 3.5233 no 2_755
H42B C26 2.9690 no 3_665
H42B H26A 2.7081 no 3_665
H42B H26B 2.9961 no 3_665
H42B H26C 2.7053 no 3_665
H42B H64B 3.2661 no 3_665
H42B C78 3.0106 no 3_775
H42B H39B 2.9223 no 2_755
H42B H78A 3.1283 no 3_775
H42B H78B 2.3452 no 3_775
H42B H78C 3.1206 no 3_775
H48 N11 3.0007 no 2_655
H48 C27 3.4818 no .
H48 C28 3.5740 no .
H48 H23C 2.9571 no 1_556
H53 N3 3.4090 no .
H53 C10 3.5378 no .
H53 H73A 3.5422 no 3_675
H53 H73B 3.4977 no 3_675
H58 C36 3.5336 no .
H58 C264 3.1360 no 2_764
H58 H36A 2.5911 no .
H58 H63A 3.3482 no 2_764
H58 H63B 3.4605 no 2_764
H58 H64D 2.6137 no 2_764
H58 H64F 2.7900 no 2_764
H58 H21B 3.4002 no .
H60 C264 3.0612 no 2_764
H60 H36A 2.9020 no .
H60 H37A 3.5085 no .
H60 H63B 3.5985 no 2_764
H60 H64D 3.0934 no 2_764
H60 H64E 3.0082 no 2_764
H60 H64F 2.5867 no 2_764
H60 H21B 2.9276 no .
H61 C25 3.3313 no 2_765
H61 H25C 2.4436 no 2_765
H61 C78 3.4224 no 3_775
H61 H78A 2.6304 no 3_775
H61 H78B 3.5424 no 3_775
H62A N5 3.5643 no 3_665
H62A C5 3.4846 no 1_556
H62A C7 3.3376 no 1_556
H62A C8 3.4886 no 1_556
H62A C29 3.5701 no 3_665
H62A C30 2.8336 no 3_665
H62A C31 2.8831 no 3_665
H62A C79 3.5148 no 2_655
H62A H23C 3.3409 no 1_556
H62A H30 2.8639 no 3_665
H62A H31 2.9719 no 3_665
H62A H79C 2.7283 no 2_655
H62B C28 3.3175 no .
H62B C29 3.3732 no .
H62B C29 3.5948 no 3_665
H62B C30 3.3233 no 3_665
H62B C33 3.1450 no .
H62B C79 3.4520 no 2_655
H62B C80 3.3970 no 2_655
H62B H28 2.9915 no .
H62B H30 3.2345 no 3_665
H62B H33 2.8188 no .
H62B H79C 2.7373 no 2_655
H62C N11 2.6102 no 2_655
H62C C7 3.5430 no 1_556
H62C C23 3.4382 no 1_556
H62C C79 3.0580 no 2_655
H62C C80 2.5463 no 2_655
H62C H23C 2.6403 no 1_556
H62C H79C 2.6117 no 2_655
H65A C10 3.5313 no .
H65A C11 2.9718 no .
H65A C12 2.6302 no .
H65A C13 3.0477 no .
H65A C24 3.5507 no .
H65A C25 3.2214 no .
H65A C26 2.8934 no .
H65A H3B 3.4600 no 3_675
H65A H25A 3.3976 no .
H65A H25B 2.4877 no .
H65A H26B 2.4084 no .
H65A H26C 3.2374 no .
H65B C3 3.3598 no 3_675
H65B C73 2.8500 no 3_675
H65B H3B 2.4381 no 3_675
H65B H25B 3.1722 no .
H65B H36B 3.0103 no 3_675
H65B H73A 3.1762 no 3_675
H65B H73B 2.5178 no 3_675
H65B H73C 2.4477 no 3_675
H65C O3 2.5654 no 3_675
H65C C26 3.2732 no .
H65C C36 3.5864 no 3_675
H65C H3B 3.2922 no 3_675
H65C H25B 3.4393 no .
H65C H26B 2.5704 no .
H65C H26C 3.3485 no .
H65C H36A 3.5214 no 3_675
H65C H36B 2.8963 no 3_675
H65C H73C 3.2730 no 3_675
H66 C8 3.5463 no .
H66 C9 3.5437 no .
H66 H25A 3.4604 no .
H66 H72 2.9658 no 3_675
H67 C5 3.4646 no .
H67 C7 3.4957 no .
H67 H71 3.1110 no 3_675
H67 H72 3.5187 no 3_675
H69 O1 2.5346 no 3_675
H69 C4 3.4234 no 3_675
H69 H23A 3.2414 no 3_675
H69 H25A 2.8400 no .
H69 H72 3.2531 no 3_675
H70 O1 2.3950 no 3_675
H70 C4 3.4484 no 3_675
H70 H23A 3.0335 no 3_675
H70 H25A 3.5958 no .
H71 C67 3.2841 no 2_764
H71 C73 3.5211 no 2_764
H71 H67 3.1110 no 2_764
H71 H73A 2.6082 no 2_764
H72 C23 3.4785 no .
H72 C55 3.3443 no 2_764
H72 C66 2.8695 no 2_764
H72 C67 3.0781 no 2_764
H72 C68 3.4540 no 2_764
H72 C69 3.5255 no 2_764
H72 H23A 3.1772 no .
H72 H23B 3.0853 no .
H72 H66 2.9658 no 2_764
H72 H67 3.5187 no 2_764
H72 H69 3.2531 no 2_764
H73A N8 3.5718 no 2_764
H73A C51 3.3409 no 2_764
H73A C52 3.1061 no 2_764
H73A C53 3.3539 no 2_764
H73A C71 3.0572 no 3_675
H73A H53 3.5422 no 2_764
H73A H65B 3.1762 no 2_764
H73A H71 2.6082 no 3_675
H73B C2 3.2163 no .
H73B C3 3.3676 no .
H73B C4 3.5320 no .
H73B C5 3.5196 no .
H73B C6 3.2886 no .
H73B C65 3.3774 no 2_764
H73B H3B 2.9525 no .
H73B H53 3.4977 no 2_764
H73B H65B 2.5178 no 2_764
H73C C50 3.1406 no 2_764
H73C C51 2.9771 no 2_764
H73C C52 3.4282 no 2_764
H73C C65 3.0251 no 2_764
H73C H3B 3.4952 no .
H73C H36A 3.1001 no .
H73C H36B 3.4792 no .
H73C H65B 2.4477 no 2_764
H73C H65C 3.2730 no 2_764
H73C H63A 3.3340 no 2_764
H73C H64D 3.2751 no 2_764
H73C H64F 3.4475 no 2_764
H74A N11 3.3303 no 3_775
H74A C24 3.1196 no 2_765
H74A C25 3.3311 no 2_765
H74A C35 3.3431 no 3_775
H74A C264 3.5687 no 2_764
H74A H9 3.2935 no 2_765
H74A H24A 3.4909 no 2_765
H74A H24B 2.3225 no 2_765
H74A H25A 3.3586 no 2_765
H74A H25C 2.9786 no 2_765
H74A H64D 3.3961 no 2_764
H74A H64E 3.0267 no 2_764
H74A H35A 2.5826 no 3_775
H74A H35B 3.3530 no 3_775
H74A H35E 3.2422 no 3_775
H74B C25 3.3543 no 2_765
H74B H9 3.0167 no 2_765
H74B H23B 2.9929 no 2_765
H74B H24B 3.0381 no 2_765
H74B H25A 2.9682 no 2_765
H74B H25C 3.0924 no 2_765
H74C N11 3.2592 no 3_775
H74C C264 2.6058 no 2_764
H74C H9 3.4852 no 2_765
H74C H23B 3.1785 no 2_765
H74C H23C 3.2658 no 2_765
H74C H24B 3.5108 no 2_765
H74C H63B 2.7482 no 2_764
H74C H64D 2.1015 no 2_764
H74C H64E 2.4383 no 2_764
H74C H64F 2.9031 no 2_764
H75A C26 3.3078 no 3_665
H75A H24A 3.4870 no 3_665
H75A H26A 2.5738 no 3_665
H75A H26B 3.2319 no 3_665
H75A H21B 3.4864 no .
H75A H35D 2.9579 no .
H75A C78 3.2344 no 3_775
H75A H78A 3.0247 no 3_775
H75A H78B 3.3248 no 3_775
H75A H78C 2.8332 no 3_775
H75B C21 3.4245 no .
H75B C221 2.8405 no .
H75B C235 2.8900 no .
H75B H19 3.5389 no .
H75B H36A 3.5550 no .
H75B H37A 2.8513 no .
H75B H21A 2.5100 no .
H75B H21B 2.1269 no .
H75B H35D 2.2037 no .
H75B H35E 3.5544 no .
H75B H35F 3.4647 no .
O5 H37A 3.1286 no 3_775
O5 H37B 2.1858 no 3_775
O5 H39B 3.3435 no 3_775
O5 H76B 3.1560 no 2_754
O6 H24A 2.7388 no 3_665
O6 H25C 3.2970 no 3_665
O6 H37A 2.9035 no .
O6 H21A 3.2341 no .
O6 H35D 2.2221 no .
O6 H35E 3.1827 no .
O6 H76B 2.8883 no 2_754
C75 H26A 3.4834 no 3_665
C75 H21A 3.4343 no .
C75 H21B 3.0453 no .
C75 H35D 2.9561 no .
C75 H78A 3.1283 no 3_775
C75 H78C 3.2564 no 3_775
C76 H37B 3.2482 no 3_775
C76 H78A 2.5710 no 3_775
C76 H78C 2.7466 no 3_775
C77 H37A 3.3860 no .
C77 H37B 2.9615 no 3_775
C77 H35D 3.3564 no .
C77 H76B 3.4379 no 2_754
C77 H78C 3.2088 no 3_775
H63A O2 3.4524 no 3_675
H63A O3 2.7062 no 3_675
H63A C38 3.1418 no 3_675
H63A C39 3.3659 no 3_675
H63A H36A 3.2144 no 3_675
H63A H36B 3.5643 no 3_675
H63A H58 3.3482 no 3_675
H63A H73C 3.3340 no 3_675
H63A H39A 3.0969 no 3_675
H63A H39B 3.0892 no 3_675
H63B N11 3.1238 no 2_655
H63B C74 3.5842 no 3_675
H63B H58 3.4605 no 3_675
H63B H60 3.5985 no 3_675
H63B H74C 2.7482 no 3_675
H63B H35B 3.5992 no 2_655
H63B H39A 3.2998 no 3_675
H64A O4 3.0790 no 2_654
H64A C14 3.5086 no .
H64A C27 2.8412 no .
H64A C28 3.4692 no .
H64A C29 3.5650 no .
H64A C30 2.9430 no .
H64A H14 2.7764 no .
H64A H26C 3.3436 no .
H64A H30 2.1827 no .
H64A H39A 3.5833 no 3_675
H64B O3 2.9089 no 3_675
H64B O4 2.5884 no 2_654
H64B C26 3.3384 no .
H64B C39 2.9119 no 3_675
H64B C43 3.2830 no 2_654
H64B H14 3.1843 no .
H64B H26B 3.1957 no .
H64B H26C 2.6283 no .
H64B H30 3.1230 no .
H64B H42B 3.2661 no 2_654
H64B H39A 2.7391 no 3_675
H64B H39B 2.2568 no 3_675
H64B H39C 3.5871 no 3_675
H64C O4 2.7054 no 2_654
H64C N11 3.4456 no 2_655
H64C C30 3.1568 no .
H64C C39 2.7576 no 3_675
H64C H30 2.5255 no .
H64C H31 3.4418 no .
H64C H35B 2.9544 no 2_655
H64C H39A 2.0967 no 3_675
H64C H39B 2.6042 no 3_675
H64C H39C 3.3676 no 3_675
H63C O4 3.5917 no 2_654
H63C N11 3.4125 no 2_655
H63C C27 3.3982 no .
H63C C30 3.3178 no .
H63C H14 3.5006 no .
H63C H30 2.7019 no .
H63C H39A 3.2656 no 3_675
H63C H39B 3.5882 no 3_675
H63D O3 2.7886 no 3_675
H63D O4 3.5218 no 2_654
H63D C39 3.1838 no 3_675
H63D H14 3.3964 no .
H63D H26B 3.3399 no .
H63D H26C 3.0737 no .
H63D H39A 2.9379 no 3_675
H63D H39B 2.6470 no 3_675
H64D N11 3.4260 no 2_655
H64D C58 3.4371 no 3_675
H64D C60 3.4200 no 3_675
H64D C74 2.9795 no 3_675
H64D H58 2.6137 no 3_675
H64D H60 3.0934 no 3_675
H64D H73C 3.2751 no 3_675
H64D H74A 3.3961 no 3_675
H64D H74C 2.1015 no 3_675
H64E O2 3.5535 no 3_675
H64E N11 2.7107 no 2_655
H64E C39 3.2944 no 3_675
H64E C60 3.5263 no 3_675
H64E C74 3.0605 no 3_675
H64E H60 3.0082 no 3_675
H64E H74A 3.0267 no 3_675
H64E H74C 2.4383 no 3_675
H64E H39A 2.5314 no 3_675
H64E H39B 3.5244 no 3_675
H64F O2 3.0366 no 3_675
H64F O3 3.0081 no 3_675
H64F C36 3.4656 no 3_675
H64F C38 2.9211 no 3_675
H64F C39 3.2221 no 3_675
H64F C60 3.3165 no 3_675
H64F C74 3.4805 no 3_675
H64F H36A 2.8037 no 3_675
H64F H36B 3.5959 no 3_675
H64F H58 2.7900 no 3_675
H64F H60 2.5867 no 3_675
H64F H73C 3.4475 no 3_675
H64F H74C 2.9031 no 3_675
H64F H39A 2.8616 no 3_675
H64F H39B 3.2496 no 3_675
H21A H24A 3.4935 no 3_665
H21A H75B 2.5100 no .
H21A O6 3.2341 no .
H21A C75 3.4343 no .
H35A N11 2.6305 no .
H35A C24 3.1027 no 3_665
H35A C74 3.4757 no 2_754
H35A C80 2.8909 no .
H35A H24A 2.9141 no 3_665
H35A H24B 2.4189 no 3_665
H35A H74A 2.5826 no 2_754
H35A H76A 3.5607 no 2_754
H35B N11 2.5532 no .
H35B C39 3.4112 no 2_754
H35B C80 3.0956 no .
H35B H74A 3.3530 no 2_754
H35B H63B 3.5992 no 3_664
H35B H64C 2.9544 no 3_664
H35B H39A 2.5151 no 2_754
H35C N11 1.8745 no .
H35C C79 2.7240 no .
H35C C80 1.8221 no .
H35C H24B 3.3189 no 3_665
H35C H79A 2.7161 no .
H35C H79B 3.0199 no .
H35C H79C 3.5514 no .
H21B N6 3.3326 no .
H21B C58 3.2021 no .
H21B C59 2.9259 no .
H21B C60 3.2930 no .
H21B C61 3.5621 no .
H21B H58 3.4002 no .
H21B H60 2.9276 no .
H21B H75A 3.4864 no .
H21B H75B 2.1269 no .
H21B C75 3.0453 no .
H35D C24 3.1820 no 3_665
H35D H24A 2.4021 no 3_665
H35D H24B 3.1130 no 3_665
H35D H26A 3.5421 no 3_665
H35D H75A 2.9579 no .
H35D H75B 2.2037 no .
H35D O6 2.2221 no .
H35D C75 2.9561 no .
H35D C77 3.3564 no .
H35E N11 3.5937 no .
H35E H24A 3.2422 no 3_665
H35E H24B 3.1948 no 3_665
H35E H74A 3.2422 no 2_754
H35E H75B 3.5544 no .
H35E O6 3.1827 no .
H35E H76A 3.1732 no 2_754
H35F N11 3.2448 no .
H35F C24 3.1215 no 3_665
H35F C79 3.3777 no .
H35F C80 2.9929 no .
H35F H24A 2.6891 no 3_665
H35F H24B 2.7563 no 3_665
H35F H75B 3.4647 no .
H35F H79A 3.3094 no .
H35F H79B 3.2115 no .
C78 H37B 3.2735 no 3_775
C78 H42A 3.2974 no 2_754
C78 H42B 3.0106 no 2_754
C78 H61 3.4224 no 2_754
C78 H75A 3.2344 no 2_754
C78 H39B 3.0014 no 3_775
C78 H39C 3.5770 no 3_775
C78 H76B 2.1771 no 2_754
H39A O4 3.2460 no 3_774
H39A C35 3.4595 no 3_775
H39A C63 3.2909 no 2_764
H39A C64 2.7363 no 2_764
H39A C263 3.2520 no 2_764
H39A C264 2.9745 no 2_764
H39A H3A 3.3278 no 3_775
H39A H22 2.6788 no 3_775
H39A H37B 3.3995 no 3_775
H39A H63A 3.0969 no 2_764
H39A H63B 3.2998 no 2_764
H39A H64A 3.5833 no 2_764
H39A H64B 2.7391 no 2_764
H39A H64C 2.0967 no 2_764
H39A H63C 3.2656 no 2_764
H39A H63D 2.9379 no 2_764
H39A H64E 2.5314 no 2_764
H39A H64F 2.8616 no 2_764
H39A H35B 2.5151 no 3_775
H39B O4 2.8698 no 3_774
H39B C42 3.2998 no 3_774
H39B C43 3.4624 no 3_774
H39B C63 3.4850 no 2_764
H39B C64 2.7941 no 2_764
H39B C263 3.3758 no 2_764
H39B C264 3.5739 no 2_764
H39B H3A 3.4225 no 3_775
H39B H42A 3.1375 no 3_774
H39B H42B 2.9223 no 3_774
H39B O5 3.3435 no 2_754
H39B H63A 3.0892 no 2_764
H39B H64B 2.2568 no 2_764
H39B H64C 2.6042 no 2_764
H39B H63C 3.5882 no 2_764
H39B H63D 2.6470 no 2_764
H39B H64E 3.5244 no 2_764
H39B H64F 3.2496 no 2_764
H39B C78 3.0014 no 2_754
H39B H78B 2.1306 no 2_754
H39B H78C 3.4408 no 2_754
H39C O4 3.2875 no 3_774
H39C C3 3.3486 no 3_775
H39C H3A 2.4589 no 3_775
H39C H3B 3.5079 no 3_775
H39C H22 2.7545 no 3_775
H39C H36B 3.4007 no 3_775
H39C H37B 3.1127 no 3_775
H39C H42A 3.2922 no 3_774
H39C H64B 3.5871 no 2_764
H39C H64C 3.3676 no 2_764
H39C C78 3.5770 no 2_754
H39C H78B 2.8162 no 2_754
H79A N4 3.3370 no .
H79A N5 3.4586 no 3_664
H79A C17 3.0933 no .
H79A C18 2.7950 no .
H79A C19 2.8176 no .
H79A C20 3.4832 no .
H79A C32 3.2769 no 3_664
H79A C34 3.5775 no .
H79A H19 2.9537 no .
H79A H32 3.2200 no 3_664
H79A H34B 3.0574 no .
H79A H35C 2.7161 no .
H79A H35F 3.3094 no .
H79B N3 3.2585 no 3_665
H79B C9 3.2615 no 3_665
H79B C10 2.8589 no 3_665
H79B C11 2.9904 no 3_665
H79B C12 3.3955 no 3_665
H79B C13 3.5623 no 3_665
H79B C19 3.5073 no .
H79B C32 3.4603 no 2_654
H79B C34 3.4647 no .
H79B H9 3.4477 no 3_665
H79B H19 3.1989 no .
H79B H24B 3.3820 no 3_665
H79B H32 3.4521 no 2_654
H79B H34B 2.6338 no .
H79B H35C 3.0199 no .
H79B H35F 3.2115 no .
H79C N5 3.3697 no 2_654
H79C C29 3.2384 no 2_654
H79C C30 3.5432 no 2_654
H79C C31 3.5913 no 2_654
H79C C32 3.1059 no 2_654
H79C C33 3.0410 no 2_654
H79C C62 2.8551 no 3_664
H79C H32 3.4970 no 2_654
H79C H33 3.4017 no 2_654
H79C H62A 2.7283 no 3_664
H79C H62B 2.7373 no 3_664
H79C H62C 2.6117 no 3_664
H79C H35C 3.5514 no .
H76A O2 3.3662 no .
H76A C37 3.4716 no 3_775
H76A H37A 3.2782 no 3_775
H76A H37B 2.8272 no 3_775
H76A H35A 3.5607 no 3_775
H76A H35E 3.1732 no 3_775
H76A H78A 2.9877 no 3_775
H76A H78C 3.5190 no 3_775
H76B H37A 3.2971 no 3_775
H76B H37B 3.3655 no 3_775
H76B O5 3.1560 no 3_775
H76B O6 2.8883 no 3_775
H76B C77 3.4379 no 3_775
H76B C78 2.1771 no 3_775
H76B H78A 1.6512 no 3_775
H76B H78B 2.8779 no 3_775
H76B H78C 1.9616 no 3_775
H78A O3 3.3998 no 3_775
H78A C42 3.5499 no 2_754
H78A C61 3.2826 no 2_754
H78A H25C 3.3059 no 3_665
H78A H42A 3.1212 no 2_754
H78A H42B 3.1283 no 2_754
H78A H61 2.6304 no 2_754
H78A H75A 3.0247 no 2_754
H78A C75 3.1283 no 2_754
H78A C76 2.5710 no 2_754
H78A H76A 2.9877 no 2_754
H78A H76B 1.6512 no 2_754
H78B O2 2.9646 no 3_775
H78B O3 2.1001 no 3_775
H78B C38 2.6950 no 3_775
H78B C39 2.7227 no 3_775
H78B C42 2.9179 no 2_754
H78B H42A 2.6300 no 2_754
H78B H42B 2.3452 no 2_754
H78B H61 3.5424 no 2_754
H78B H75A 3.3248 no 2_754
H78B H39B 2.1306 no 3_775
H78B H39C 2.8162 no 3_775
H78B H76B 2.8779 no 2_754
H78C O3 2.4070 no 3_775
H78C C38 3.1669 no 3_775
H78C H26B 3.3401 no 1_655
H78C H37B 3.2797 no 3_775
H78C H42B 3.1206 no 2_754
H78C H75A 2.8332 no 2_754
H78C C75 3.2564 no 2_754
H78C C76 2.7466 no 2_754
H78C C77 3.2088 no 2_754
H78C H39B 3.4408 no 3_775
H78C H76A 3.5190 no 2_754
H78C H76B 1.9616 no 2_754
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Zn1 N2 C6 14.1(19) no . . .
N1 Zn1 N2 C8 177(2) no . . .
N2 Zn1 N1 C1 -17(3) no . . .
N2 Zn1 N1 C20 179(2) no . . .
N1 Zn1 N4 C15 179(2) no . . .
N1 Zn1 N4 C18 -11(2) no . . .
N4 Zn1 N1 C1 179(3) no . . .
N4 Zn1 N1 C20 15(2) no . . .
N1 Zn1 N5 C31 -45.6(19) no . 3_664 3_664
N1 Zn1 N5 C32 135.9(19) no . 3_664 3_664
N5 Zn1 N1 C1 79(3) no 3_664 . .
N5 Zn1 N1 C20 -85(2) no 3_664 . .
N2 Zn1 N3 C10 9(2) no . . .
N2 Zn1 N3 C13 -174.2(19) no . . .
N3 Zn1 N2 C6 -178.2(18) no . . .
N3 Zn1 N2 C8 -15(2) no . . .
N2 Zn1 N5 C31 42(2) no . 3_664 3_664
N2 Zn1 N5 C32 -136.8(19) no . 3_664 3_664
N5 Zn1 N2 C6 -77.8(19) no 3_664 . .
N5 Zn1 N2 C8 85(2) no 3_664 . .
N3 Zn1 N4 C15 12(2) no . . .
N3 Zn1 N4 C18 -177.6(19) no . . .
N4 Zn1 N3 C10 173.4(19) no . . .
N4 Zn1 N3 C13 -10.3(19) no . . .
N3 Zn1 N5 C31 131.0(18) no . 3_664 3_664
N3 Zn1 N5 C32 -47(2) no . 3_664 3_664
N5 Zn1 N3 C10 -86(2) no 3_664 . .
N5 Zn1 N3 C13 90.1(19) no 3_664 . .
N4 Zn1 N5 C31 -136.3(18) no . 3_664 3_664
N4 Zn1 N5 C32 45(2) no . 3_664 3_664
N5 Zn1 N4 C15 -89(2) no 3_664 . .
N5 Zn1 N4 C18 81.5(19) no 3_664 . .
N6 Zn2 N7 C45 13(2) no . . .
N6 Zn2 N7 C47 179(2) no . . .
N7 Zn2 N6 C40 -15(2) no . . .
N7 Zn2 N6 C59 -175.2(19) no . . .
N6 Zn2 N9 C54 174.4(19) no . . .
N6 Zn2 N9 C57 -16(2) no . . .
N9 Zn2 N6 C40 -177(2) no . . .
N9 Zn2 N6 C59 22.2(18) no . . .
N6 Zn2 N10 C70 -59.4(16) no . 2_765 2_765
N6 Zn2 N10 C71 118.2(17) no . 2_765 2_765
N10 Zn2 N6 C40 84(2) no 2_765 . .
N10 Zn2 N6 C59 -76.4(19) no 2_765 . .
N7 Zn2 N8 C49 17(2) no . . .
N7 Zn2 N8 C52 -176.5(19) no . . .
N8 Zn2 N7 C45 178(2) no . . .
N8 Zn2 N7 C47 -16(2) no . . .
N7 Zn2 N10 C70 28.0(17) no . 2_765 2_765
N7 Zn2 N10 C71 -154.4(18) no . 2_765 2_765
N10 Zn2 N7 C45 -78(2) no 2_765 . .
N10 Zn2 N7 C47 89(2) no 2_765 . .
N8 Zn2 N9 C54 10.2(19) no . . .
N8 Zn2 N9 C57 180(2) no . . .
N9 Zn2 N8 C49 180(2) no . . .
N9 Zn2 N8 C52 -14.0(19) no . . .
N8 Zn2 N10 C70 116.9(15) no . 2_765 2_765
N8 Zn2 N10 C71 -65.6(19) no . 2_765 2_765
N10 Zn2 N8 C49 -81(2) no 2_765 . .
N10 Zn2 N8 C52 85(2) no 2_765 . .
N9 Zn2 N10 C70 -149.7(16) no . 2_765 2_765
N9 Zn2 N10 C71 27.8(19) no . 2_765 2_765
N10 Zn2 N9 C54 -94.9(18) no 2_765 . .
N10 Zn2 N9 C57 75(2) no 2_765 . .
C39 O2 C38 O3 -0.1 no . . .
C39 O2 C38 C37 179.9 no . . .
Zn1 N1 C1 C2 12(5) no . . .
Zn1 N1 C1 C22 -165.2(18) no . . .
Zn1 N1 C20 C19 -13(5) no . . .
Zn1 N1 C20 C21 147.0 no . . .
Zn1 N1 C20 C221 179.8 no . . .
C1 N1 C20 C19 180(3) no . . .
C1 N1 C20 C21 -19.8 no . . .
C1 N1 C20 C221 13.0 no . . .
C20 N1 C1 C2 178(3) no . . .
C20 N1 C1 C22 0(4) no . . .
Zn1 N2 C6 C2 -10(5) no . . .
Zn1 N2 C6 C5 163.1(17) no . . .
Zn1 N2 C8 C7 -163.1(17) no . . .
Zn1 N2 C8 C9 14(4) no . . .
C6 N2 C8 C7 2(3) no . . .
C6 N2 C8 C9 179(3) no . . .
C8 N2 C6 C2 -176(3) no . . .
C8 N2 C6 C5 -3(3) no . . .
Zn1 N3 C10 C9 -2(4) no . . .
Zn1 N3 C10 C11 175.3(15) no . . .
Zn1 N3 C13 C12 -173.9(14) no . . .
Zn1 N3 C13 C14 5(4) no . . .
C10 N3 C13 C12 3(3) no . . .
C10 N3 C13 C14 -178(2) no . . .
C13 N3 C10 C9 -179(2) no . . .
C13 N3 C10 C11 -2(3) no . . .
Zn1 N4 C15 C14 -9(4) no . . .
Zn1 N4 C15 C16 170.8(15) no . . .
Zn1 N4 C18 C17 -168.9(15) no . . .
Zn1 N4 C18 C19 4(4) no . . .
C15 N4 C18 C17 3(3) no . . .
C15 N4 C18 C19 176(3) no . . .
C18 N4 C15 C14 179(2) no . . .
C18 N4 C15 C16 -1(3) no . . .
Zn1 N5 C31 C30 -171(2) no 2_655 . .
Zn1 N5 C32 C33 172(2) no 2_655 . .
C31 N5 C32 C33 -6(5) no . . .
C32 N5 C31 C30 8(5) no . . .
Zn2 N6 C40 C41 12(5) no . . .
Zn2 N6 C40 C61 -168.3(16) no . . .
Zn2 N6 C59 C58 -19(4) no . . .
Zn2 N6 C59 C60 156.7(19) no . . .
C40 N6 C59 C58 178(3) no . . .
C40 N6 C59 C60 -7(4) no . . .
C59 N6 C40 C41 174(3) no . . .
C59 N6 C40 C61 -6(4) no . . .
Zn2 N7 C45 C41 -10(5) no . . .
Zn2 N7 C45 C44 167.8(17) no . . .
Zn2 N7 C47 C46 -166.7(17) no . . .
Zn2 N7 C47 C48 8(4) no . . .
C45 N7 C47 C46 2(3) no . . .
C45 N7 C47 C48 177(3) no . . .
C47 N7 C45 C41 -180(3) no . . .
C47 N7 C45 C44 -2(3) no . . .
Zn2 N8 C49 C48 -12(5) no . . .
Zn2 N8 C49 C50 158.3 no . . .
Zn2 N8 C49 C250 179.1 no . . .
Zn2 N8 C52 C51 -170.0(14) no . . .
Zn2 N8 C52 C53 12(3) no . . .
C49 N8 C52 C51 -1(3) no . . .
C49 N8 C52 C53 -179(2) no . . .
C52 N8 C49 C48 180(3) no . . .
C52 N8 C49 C50 -10.2 no . . .
C52 N8 C49 C250 10.7 no . . .
Zn2 N9 C54 C53 -5(4) no . . .
Zn2 N9 C54 C55 171.1(15) no . . .
Zn2 N9 C57 C56 -173.0(17) no . . .
Zn2 N9 C57 C58 6(4) no . . .
C54 N9 C57 C56 -2(3) no . . .
C54 N9 C57 C58 176(3) no . . .
C57 N9 C54 C53 -176(3) no . . .
C57 N9 C54 C55 0(3) no . . .
Zn2 N10 C70 C69 179.8(18) no 3_674 . .
Zn2 N10 C71 C72 -178.6(18) no 3_674 . .
C70 N10 C71 C72 -1(4) no . . .
C71 N10 C70 C69 2(4) no . . .
N1 C1 C2 C3 -174(3) no . . .
N1 C1 C2 C6 -0(5) no . . .
N1 C1 C22 C21 20.7 no . . .
N1 C1 C22 C36 -127(3) no . . .
N1 C1 C22 C221 -13.5 no . . .
C2 C1 C22 C21 -156.5 no . . .
C2 C1 C22 C36 56(4) no . . .
C2 C1 C22 C221 169.3 no . . .
C22 C1 C2 C3 3(5) no . . .
C22 C1 C2 C6 177(3) no . . .
C1 C2 C3 C4 175(3) no . . .
C1 C2 C6 N2 -2(6) no . . .
C1 C2 C6 C5 -174(3) no . . .
C3 C2 C6 N2 174(3) no . . .
C3 C2 C6 C5 1(4) no . . .
C6 C2 C3 C4 -0(3) no . . .
C2 C3 C4 O1 -178(3) no . . .
C2 C3 C4 C5 -0(3) no . . .
O1 C4 C5 C6 179(3) no . . .
O1 C4 C5 C7 0(7) no . . .
C3 C4 C5 C6 1(3) no . . .
C3 C4 C5 C7 -177(4) no . . .
C4 C5 C6 N2 -176(2) no . . .
C4 C5 C6 C2 -1(3) no . . .
C4 C5 C7 C8 177(4) no . . .
C4 C5 C7 C23 0(8) no . . .
C6 C5 C7 C8 -2(3) no . . .
C6 C5 C7 C23 -178(3) no . . .
C7 C5 C6 N2 3(4) no . . .
C7 C5 C6 C2 178(3) no . . .
C5 C7 C8 N2 -0(3) no . . .
C5 C7 C8 C9 -177(3) no . . .
C23 C7 C8 N2 177(3) no . . .
C23 C7 C8 C9 -0(5) no . . .
N2 C8 C9 C10 -1(5) no . . .
C7 C8 C9 C10 175(3) no . . .
C8 C9 C10 N3 -5(5) no . . .
C8 C9 C10 C11 178(3) no . . .
N3 C10 C11 C12 -1(3) no . . .
N3 C10 C11 C24 174(2) no . . .
C9 C10 C11 C12 177(2) no . . .
C9 C10 C11 C24 -8(4) no . . .
C10 C11 C12 C13 2(3) no . . .
C10 C11 C12 C26 177(2) no . . .
C10 C11 C24 C25 -77(3) no . . .
C12 C11 C24 C25 97(3) no . . .
C24 C11 C12 C13 -172(2) no . . .
C24 C11 C12 C26 2(4) no . . .
C11 C12 C13 N3 -4(3) no . . .
C11 C12 C13 C14 178(2) no . . .
C26 C12 C13 N3 -178(2) no . . .
C26 C12 C13 C14 3(4) no . . .
N3 C13 C14 C15 3(5) no . . .
C12 C13 C14 C15 -178(2) no . . .
C13 C14 C15 N4 -1(5) no . . .
C13 C14 C15 C16 179(3) no . . .
N4 C15 C16 C17 -1(3) no . . .
N4 C15 C16 C27 179(2) no . . .
C14 C15 C16 C17 179(3) no . . .
C14 C15 C16 C27 -2(4) no . . .
C15 C16 C17 C18 3(3) no . . .
C15 C16 C17 C34 177(3) no . . .
C15 C16 C27 C28 179(2) no . . .
C17 C16 C27 C28 -1(5) no . . .
C27 C16 C17 C18 -177(3) no . . .
C27 C16 C17 C34 -2(5) no . . .
C16 C17 C18 N4 -4(4) no . . .
C16 C17 C18 C19 -177(3) no . . .
C34 C17 C18 N4 -179(3) no . . .
C34 C17 C18 C19 8(5) no . . .
N4 C18 C19 C20 4(6) no . . .
C17 C18 C19 C20 176(3) no . . .
C18 C19 C20 N1 2(7) no . . .
C18 C19 C20 C21 -156.7 no . . .
C18 C19 C20 C221 167.6 no . . .
N1 C20 C21 C22 29.9 no . . .
N1 C20 C21 C35 -97.3 no . . .
N1 C20 C221 C22 -20.7 no . . .
N1 C20 C221 C235 -139.7 no . . .
C19 C20 C21 C22 -168.6 no . . .
C19 C20 C21 C35 64.2 no . . .
C19 C20 C221 C22 171.7 no . . .
C19 C20 C221 C235 52.7 no . . .
C21 C20 C221 C22 74.6 no . . .
C21 C20 C221 C235 -44.4 no . . .
C221 C20 C21 C22 -66.9 no . . .
C221 C20 C21 C35 165.9 no . . .
C20 C21 C22 C1 -26.4 no . . .
C20 C21 C22 C36 113.4 no . . .
C20 C21 C22 C221 64.1 no . . .
C35 C21 C22 C1 100.7 no . . .
C35 C21 C22 C36 -119.5 no . . .
C35 C21 C22 C221 -168.8 no . . .
C1 C22 C36 C37 -175(3) no . . .
C1 C22 C221 C20 18.3 no . . .
C1 C22 C221 C235 133.1 no . . .
C21 C22 C36 C37 47.6 no . . .
C21 C22 C221 C20 -79.4 no . . .
C21 C22 C221 C235 35.4 no . . .
C36 C22 C221 C20 137.5 no . . .
C36 C22 C221 C235 -107.7 no . . .
C221 C22 C36 C37 73.1 no . . .
C16 C27 C28 C29 -178(3) no . . .
C27 C28 C29 C30 -6(5) no . . .
C27 C28 C29 C33 177(3) no . . .
C28 C29 C30 C31 -180(2) no . . .
C28 C29 C33 C32 -179(3) no . . .
C30 C29 C33 C32 5(5) no . . .
C33 C29 C30 C31 -3(4) no . . .
C29 C30 C31 N5 -4(5) no . . .
N5 C32 C33 C29 0(6) no . . .
C22 C36 C37 C38 -177.2 no . . .
C36 C37 C38 O2 125.1 no . . .
C36 C37 C38 O3 -54.9 no . . .
N6 C40 C41 C42 -176(3) no . . .
N6 C40 C41 C45 -3(5) no . . .
N6 C40 C61 C60 16(3) no . . .
N6 C40 C61 C75 -104(3) no . . .
C41 C40 C61 C60 -165(3) no . . .
C41 C40 C61 C75 75(4) no . . .
C61 C40 C41 C42 4(6) no . . .
C61 C40 C41 C45 178(3) no . . .
C40 C41 C42 C43 176(4) no . . .
C40 C41 C45 N7 2(6) no . . .
C40 C41 C45 C44 -176(3) no . . .
C42 C41 C45 N7 177(3) no . . .
C42 C41 C45 C44 -1(4) no . . .
C45 C41 C42 C43 2(3) no . . .
C41 C42 C43 O4 -178(3) no . . .
C41 C42 C43 C44 -1(3) no . . .
O4 C43 C44 C45 177(3) no . . .
O4 C43 C44 C46 -1(8) no . . .
C42 C43 C44 C45 0(4) no . . .
C42 C43 C44 C46 -178(5) no . . .
C43 C44 C45 N7 -178(3) no . . .
C43 C44 C45 C41 1(4) no . . .
C43 C44 C46 C47 178(5) no . . .
C43 C44 C46 C62 -2(8) no . . .
C45 C44 C46 C47 0(4) no . . .
C45 C44 C46 C62 -180(3) no . . .
C46 C44 C45 N7 1(4) no . . .
C46 C44 C45 C41 180(3) no . . .
C44 C46 C47 N7 -1(4) no . . .
C44 C46 C47 C48 -175(3) no . . .
C62 C46 C47 N7 179(3) no . . .
C62 C46 C47 C48 5(6) no . . .
N7 C47 C48 C49 5(5) no . . .
C46 C47 C48 C49 179(3) no . . .
C47 C48 C49 N8 -3(6) no . . .
C47 C48 C49 C50 -171.5 no . . .
C47 C48 C49 C250 164.3 no . . .
N8 C49 C50 C51 17.7 no . . .
N8 C49 C50 C63 175.2 no . . .
N8 C49 C250 C51 -15.6 no . . .
N8 C49 C250 C263 -179.7 no . . .
C48 C49 C50 C51 -172.8 no . . .
C48 C49 C50 C63 -15.3 no . . .
C48 C49 C250 C51 175.2 no . . .
C48 C49 C250 C263 11.1 no . . .
C49 C50 C51 C52 -17.5 no . . .
C49 C50 C51 C65 178.5 no . . .
C49 C50 C51 C250 75.5 no . . .
C49 C50 C63 C64 -70.7 no . . .
C51 C50 C63 C64 82.9 no . . .
C63 C50 C51 C52 -176.2 no . . .
C63 C50 C51 C65 19.8 no . . .
C63 C50 C51 C250 -83.3 no . . .
C50 C51 C52 N8 12.5 no . . .
C50 C51 C52 C53 -169.7 no . . .
C50 C51 C250 C49 -78.8 no . . .
C50 C51 C250 C263 85.6 no . . .
C65 C51 C52 N8 177(3) no . . .
C65 C51 C52 C53 -6(5) no . . .
C52 C51 C250 C49 14.0 no . . .
C52 C51 C250 C263 178.3 no . . .
C250 C51 C52 N8 -8.6 no . . .
C250 C51 C52 C53 169.2 no . . .
C65 C51 C250 C49 -171.3 no . . .
C65 C51 C250 C263 -6.9 no . . .
N8 C52 C53 C54 -2(4) no . . .
C51 C52 C53 C54 -179(3) no . . .
C52 C53 C54 N9 -2(5) no . . .
C52 C53 C54 C55 -177(2) no . . .
N9 C54 C55 C56 2(3) no . . .
N9 C54 C55 C66 -178(2) no . . .
C53 C54 C55 C56 178(3) no . . .
C53 C54 C55 C66 -2(5) no . . .
C54 C55 C56 C57 -3(3) no . . .
C54 C55 C56 C73 -176(3) no . . .
C54 C55 C66 C67 -176(3) no . . .
C56 C55 C66 C67 5(5) no . . .
C66 C55 C56 C57 176(3) no . . .
C66 C55 C56 C73 3(5) no . . .
C55 C56 C57 N9 3(4) no . . .
C55 C56 C57 C58 -175(3) no . . .
C73 C56 C57 N9 177(3) no . . .
C73 C56 C57 C58 -2(6) no . . .
N9 C57 C58 C59 8(6) no . . .
C56 C57 C58 C59 -174(3) no . . .
C57 C58 C59 N6 1(7) no . . .
C57 C58 C59 C60 -174(4) no . . .
N6 C59 C60 C61 16(4) no . . .
N6 C59 C60 C74 -103(3) no . . .
C58 C59 C60 C61 -168(3) no . . .
C58 C59 C60 C74 72(4) no . . .
C59 C60 C61 C40 -18(3) no . . .
C59 C60 C61 C75 98(3) no . . .
C74 C60 C61 C40 102(3) no . . .
C74 C60 C61 C75 -142(3) no . . .
C40 C61 C75 C76 -161(3) no . . .
C60 C61 C75 C76 86(4) no . . .
C55 C66 C67 C68 -172(3) no . . .
C66 C67 C68 C69 8(4) no . . .
C66 C67 C68 C72 -169(2) no . . .
C67 C68 C69 C70 176(3) no . . .
C67 C68 C72 C71 -176(2) no . . .
C69 C68 C72 C71 7(4) no . . .
C72 C68 C69 C70 -6(5) no . . .
C68 C69 C70 N10 2(5) no . . .
N10 C71 C72 C68 -4(5) no . . .
C49 C250 C263 C264 74.3 no . . .
C51 C250 C263 C264 -86.3 no . . .
C78 O5 C77 O6 -0.0 no . . .
C78 O5 C77 C76 180.0 no . . .
C61 C75 C76 C77 -163.8 no . . .
C75 C76 C77 O5 173.8 no . . .
C75 C76 C77 O6 -6.2 no . . .
