#------------------------------------------------------------------------------
#$Date: 2019-11-23 07:24:36 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232422 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/76/4347656.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_4347656
loop_
_publ_author_name
'Tsuchiya, Mizuho'
'Sakamoto, Ryota'
'Shimada, Masaki'
'Yamanoi, Yoshinori'
'Hattori, Yohei'
'Sugimoto, Kunihisa'
'Nishibori, Eiji'
'Nishihara, Hiroshi'
_publ_section_title
;
 Bis(dipyrrinato)zinc(II) Complexes: Emission in the Solid State.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5732
_journal_page_last               5734
_journal_paper_doi               10.1021/acs.inorgchem.6b00431
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C54 H70 N4 Zn'
_chemical_formula_sum            'C54 H70 N4 Zn'
_chemical_formula_weight         840.55
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-10-16
_audit_creation_method           'by CrystalStructure 4.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.814(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            12
_cell_length_a                   61.25(2)
_cell_length_b                   11.159(4)
_cell_length_c                   21.726(8)
_cell_measurement_reflns_used    13201
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     14138(9)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r3'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r3'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_limit_h_max       70
_diffrn_reflns_limit_h_min       -71
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40373
_diffrn_reflns_theta_full        25.63
_diffrn_reflns_theta_max         25.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5424.00
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.680
_refine_diff_density_min         -1.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     795
_refine_ls_number_reflns         13152
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1000
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0587P)²+94.1446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2287
_reflns_number_gt                8607
_reflns_number_total             13159
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic6b00431_si_002.cif
_cod_data_source_block           3c2Zn
_cod_database_code               4347656
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+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 0.333043(10) 0.52210(6) 0.41467(3) 0.01518(18) Uani 1.0 8 d .
Zn2 Zn 0.5000 0.01864(9) 0.2500 0.0198(3) Uani 1.0 4 d .
N1 N 0.30357(7) 0.4373(4) 0.3785(2) 0.0154(10) Uani 1.0 8 d .
N2 N 0.32325(7) 0.6025(4) 0.4829(2) 0.0153(10) Uani 1.0 8 d .
N3 N 0.34263(7) 0.6100(4) 0.3479(3) 0.0182(10) Uani 1.0 8 d .
N11 N 0.49235(8) -0.0601(5) 0.3224(3) 0.0289(13) Uani 1.0 8 d .
N77 N 0.36299(7) 0.4422(4) 0.4506(3) 0.0171(10) Uani 1.0 8 d .
N80 N 0.47061(8) 0.1048(5) 0.2183(3) 0.0249(12) Uani 1.0 8 d .
C1 C 0.38180(9) 0.5261(5) 0.3753(3) 0.0180(12) Uani 1.0 8 d .
C3 C 0.28508(9) 0.5108(5) 0.4572(3) 0.0142(12) Uani 1.0 8 d .
C4 C 0.45317(9) 0.0216(5) 0.2975(3) 0.0210(13) Uani 1.0 8 d .
C5 C 0.26361(9) 0.5039(4) 0.4764(3) 0.0120(12) Uani 1.0 8 d .
C6 C 0.33781(9) 0.7485(5) 0.6435(3) 0.0177(12) Uani 1.0 8 d .
C7 C 0.25966(9) 0.4074(5) 0.5115(3) 0.0151(12) Uani 1.0 8 d .
C8 C 0.38248(9) 0.4637(5) 0.4315(3) 0.0169(12) Uani 1.0 8 d .
C9 C 0.30328(9) 0.5769(5) 0.4984(3) 0.0173(12) Uani 1.0 8 d .
C10 C 0.28905(9) 0.6280(5) 0.5997(3) 0.0184(12) Uani 1.0 8 d .
C12 C 0.28438(9) 0.4497(5) 0.3999(3) 0.0156(12) Uani 1.0 8 d .
C13 C 0.36307(9) 0.5899(5) 0.3334(3) 0.0156(12) Uani 1.0 8 d .
C14 C 0.44175(9) 0.5261(6) 0.3109(3) 0.0250(14) Uani 1.0 8 d .
C15 C 0.22324(9) 0.4905(5) 0.5135(3) 0.0161(12) Uani 1.0 8 d .
C16 C 0.36094(9) 0.6467(5) 0.2728(3) 0.0163(12) Uani 1.0 8 d .
C17 C 0.26512(9) 0.3948(5) 0.3529(3) 0.0167(12) Uani 1.0 8 d .
C18 C 0.40776(9) 0.4290(6) 0.3211(3) 0.0246(14) Uani 1.0 8 d .
C19 C 0.33702(8) 0.6647(5) 0.5314(3) 0.0135(11) Uani 1.0 8 d .
C20 C 0.30543(9) 0.6295(5) 0.5603(3) 0.0155(12) Uani 1.0 8 d .
C21 C 0.42714(9) 0.1173(5) 0.3528(3) 0.0217(13) Uani 1.0 8 d .
C22 C 0.37705(10) 0.6487(5) 0.2316(3) 0.0229(13) Uani 1.0 8 d .
C23 C 0.36731(9) 0.0334(6) 0.3628(3) 0.0220(13) Uani 1.0 8 d .
C24 C 0.23983(9) 0.4014(5) 0.5301(3) 0.0158(12) Uani 1.0 8 d .
C25 C 0.40328(9) 0.5264(5) 0.3550(3) 0.0191(12) Uani 1.0 8 d .
C26 C 0.32892(9) 0.6735(5) 0.3009(3) 0.0183(12) Uani 1.0 8 d .
C27 C 0.32673(9) 0.6851(5) 0.5805(3) 0.0161(12) Uani 1.0 8 d .
C28 C 0.24036(9) 0.3822(5) 0.3510(3) 0.0220(13) Uani 1.0 8 d .
C29 C 0.33948(9) 0.6989(5) 0.2524(3) 0.0172(12) Uani 1.0 8 d .
C30 C 0.27326(9) 0.3530(5) 0.3040(3) 0.0173(12) Uani 1.0 8 d .
C31 C 0.32817(10) 0.7652(5) 0.1906(3) 0.0231(14) Uani 1.0 8 d .
C32 C 0.24725(9) 0.5948(5) 0.4605(3) 0.0179(12) Uani 1.0 8 d .
C33 C 0.22745(9) 0.5876(5) 0.4785(3) 0.0207(13) Uani 1.0 8 d .
C34 C 0.45148(10) 0.0856(6) 0.2400(3) 0.0236(14) Uani 1.0 8 d .
C35 C 0.39342(10) 0.3591(5) 0.5251(3) 0.0218(13) Uani 1.0 8 d .
C36 C 0.36960(9) 0.3804(5) 0.5059(3) 0.0186(12) Uani 1.0 8 d .
C37 C 0.40685(9) 0.1209(6) 0.3685(3) 0.0219(13) Uani 1.0 8 d .
C38 C 0.29702(9) 0.3792(5) 0.3222(3) 0.0175(12) Uani 1.0 8 d .
C39 C 0.40185(9) 0.4083(5) 0.4793(3) 0.0189(12) Uani 1.0 8 d .
C40 C 0.35272(10) 0.3429(6) 0.5406(3) 0.0288(15) Uani 1.0 8 d .
C41 C 0.20139(10) 0.4864(5) 0.5338(3) 0.0208(13) Uani 1.0 8 d .
C42 C 0.42685(9) 0.4085(6) 0.4825(3) 0.0283(15) Uani 1.0 8 d .
C43 C 0.40662(10) 0.2893(6) 0.5851(3) 0.0290(15) Uani 1.0 8 d .
C44 C 0.36019(9) 0.7072(6) 0.5308(3) 0.0236(13) Uani 1.0 8 d .
C45 C 0.41828(10) 0.6211(6) 0.3687(3) 0.0256(14) Uani 1.0 8 d .
C46 C 0.39564(10) -0.0655(6) 0.3151(3) 0.0271(14) Uani 1.0 8 d .
C47 C 0.31326(9) 0.3524(6) 0.2859(3) 0.0242(14) Uani 1.0 8 d .
C48 C 0.35392(10) 0.6659(6) 0.6941(3) 0.0275(14) Uani 1.0 8 d .
C49 C 0.34778(10) 0.0260(7) 0.2992(4) 0.0360(16) Uani 1.0 8 d .
C50 C 0.43738(10) 0.6212(6) 0.3471(3) 0.0286(15) Uani 1.0 8 d .
C51 C 0.47206(10) -0.0405(6) 0.3378(3) 0.0265(14) Uani 1.0 8 d .
C52 C 0.31237(10) 0.6884(5) 0.1377(3) 0.0261(14) Uani 1.0 8 d .
C53 C 0.42657(10) 0.4290(6) 0.2987(3) 0.0284(15) Uani 1.0 8 d .
C54 C 0.40724(10) 0.1447(7) 0.1926(3) 0.0348(17) Uani 1.0 8 d .
C55 C 0.18024(10) 0.4936(5) 0.4730(4) 0.0276(15) Uani 1.0 8 d .
C56 C 0.25997(10) 0.2909(6) 0.2424(3) 0.0326(16) Uani 1.0 8 d .
C57 C 0.41599(10) -0.0699(6) 0.2997(3) 0.0262(14) Uani 1.0 8 d .
C58 C 0.45898(11) -0.0970(7) 0.4411(4) 0.0408(19) Uani 1.0 8 d .
C59 C 0.36586(11) -0.0716(6) 0.4054(4) 0.0370(17) Uani 1.0 8 d .
C60 C 0.43200(10) 0.1442(6) 0.1949(3) 0.0297(15) Uani 1.0 8 d .
C61 C 0.46224(11) 0.5274(7) 0.2831(4) 0.0383(17) Uani 1.0 8 d .
C62 C 0.30511(9) 0.7085(6) 0.3000(3) 0.0255(14) Uani 1.0 8 d .
C63 C 0.47556(11) -0.0911(6) 0.4017(4) 0.0340(17) Uani 1.0 8 d .
C64 C 0.20134(11) 0.5925(6) 0.5767(4) 0.0339(16) Uani 1.0 8 d .
C65 C 0.36400(11) 0.1516(6) 0.3955(4) 0.0358(17) Uani 1.0 8 d .
C66 C 0.19984(11) 0.3696(7) 0.5692(4) 0.041(2) Uani 1.0 8 d .
C67 C 0.46365(11) 0.1719(7) 0.1651(4) 0.0371(17) Uani 1.0 8 d .
C68 C 0.42663(12) 0.2811(8) 0.0911(4) 0.049(2) Uani 1.0 8 d .
C69 C 0.44020(10) 0.2003(7) 0.1497(4) 0.0398(18) Uani 1.0 8 d .
C70 C 0.47966(10) 0.2048(8) 0.1277(4) 0.048(3) Uani 1.0 8 d .
C71 C 0.25883(12) 0.1564(7) 0.2498(4) 0.051(3) Uani 1.0 8 d .
C72 C 0.50713(11) -0.1155(7) 0.3722(4) 0.0375(18) Uani 1.0 8 d .
C73 C 0.40575(13) 0.1540(7) 0.5757(4) 0.050(2) Uani 1.0 8 d .
C74 C 0.49731(12) -0.1352(7) 0.4226(4) 0.044(2) Uani 1.0 8 d .
C75 C 0.51101(15) -0.1909(7) 0.4914(5) 0.067(3) Uani 1.0 8 d .
C76 C 0.53066(12) -0.1511(8) 0.3712(4) 0.056(3) Uani 1.0 8 d .
C78 C 0.41704(14) 0.1998(8) 0.0380(5) 0.066(3) Uani 1.0 8 d .
C79 C 0.47746(18) 0.4203(10) 0.3116(6) 0.050(3) Uiso 0.7634 8 d .
C81 C 0.47661(18) 0.6442(10) 0.3016(6) 0.052(3) Uiso 0.7634 8 d .
C82 C 0.45311(16) 0.5188(9) 0.2093(5) 0.043(3) Uiso 0.7634 8 d .
C83 C 0.39043(9) 0.0308(6) 0.3492(3) 0.0205(12) Uani 1.0 8 d .
C84 C 0.43184(9) 0.0219(6) 0.3176(3) 0.0196(13) Uani 1.0 8 d .
C85 C 0.50539(17) -0.3177(9) 0.4881(5) 0.083(3) Uani 1.0 8 d .
C86 C 0.4833(5) 0.506(3) 0.3372(15) 0.032(7) Uiso 0.2366 8 d .
C87 C 0.4614(7) 0.645(4) 0.247(2) 0.062(10) Uiso 0.2366 8 d .
C88 C 0.4632(8) 0.404(4) 0.245(3) 0.084(13) Uiso 0.2366 8 d .
H6A H 0.3257 0.7795 0.6608 0.0213 Uiso 1.0 8 calc R
H6B H 0.3467 0.8179 0.6356 0.0213 Uiso 1.0 8 calc R
H7 H 0.2706 0.3444 0.5230 0.0181 Uiso 1.0 8 calc R
H10A H 0.2949 0.6798 0.6376 0.0221 Uiso 1.0 8 calc R
H10B H 0.2875 0.5459 0.6139 0.0221 Uiso 1.0 8 calc R
H10C H 0.2740 0.6572 0.5733 0.0221 Uiso 1.0 8 calc R
H18 H 0.3978 0.3617 0.3131 0.0296 Uiso 1.0 8 calc R
H21 H 0.4379 0.1806 0.3661 0.0260 Uiso 1.0 8 calc R
H22A H 0.3804 0.7319 0.2232 0.0275 Uiso 1.0 8 calc R
H22B H 0.3698 0.6079 0.1904 0.0275 Uiso 1.0 8 calc R
H22C H 0.3914 0.6075 0.2545 0.0275 Uiso 1.0 8 calc R
H24 H 0.2376 0.3347 0.5548 0.0189 Uiso 1.0 8 calc R
H28A H 0.2319 0.3377 0.3121 0.0264 Uiso 1.0 8 calc R
H28B H 0.2336 0.4619 0.3501 0.0264 Uiso 1.0 8 calc R
H28C H 0.2396 0.3388 0.3894 0.0264 Uiso 1.0 8 calc R
H31A H 0.3402 0.7997 0.1743 0.0277 Uiso 1.0 8 calc R
H31B H 0.3192 0.8326 0.2002 0.0277 Uiso 1.0 8 calc R
H32 H 0.2497 0.6626 0.4370 0.0214 Uiso 1.0 8 calc R
H33 H 0.2165 0.6503 0.4667 0.0248 Uiso 1.0 8 calc R
H37 H 0.4041 0.1864 0.3930 0.0263 Uiso 1.0 8 calc R
H40A H 0.3409 0.2915 0.5122 0.0345 Uiso 1.0 8 calc R
H40B H 0.3455 0.4142 0.5522 0.0345 Uiso 1.0 8 calc R
H40C H 0.3608 0.2985 0.5799 0.0345 Uiso 1.0 8 calc R
H42A H 0.4324 0.3258 0.4841 0.0339 Uiso 1.0 8 calc R
H42B H 0.4358 0.4514 0.5214 0.0339 Uiso 1.0 8 calc R
H42C H 0.4286 0.4485 0.4442 0.0339 Uiso 1.0 8 calc R
H43A H 0.4003 0.3093 0.6207 0.0348 Uiso 1.0 8 calc R
H43B H 0.4229 0.3154 0.5984 0.0348 Uiso 1.0 8 calc R
H44A H 0.3611 0.7034 0.4866 0.0283 Uiso 1.0 8 calc R
H44B H 0.3721 0.6559 0.5591 0.0283 Uiso 1.0 8 calc R
H44C H 0.3625 0.7901 0.5464 0.0283 Uiso 1.0 8 calc R
H45 H 0.4156 0.6869 0.3932 0.0307 Uiso 1.0 8 calc R
H46 H 0.3850 -0.1295 0.3021 0.0325 Uiso 1.0 8 calc R
H47A H 0.3258 0.3025 0.3124 0.0290 Uiso 1.0 8 calc R
H47B H 0.3195 0.4275 0.2751 0.0290 Uiso 1.0 8 calc R
H47C H 0.3052 0.3095 0.2460 0.0290 Uiso 1.0 8 calc R
H48A H 0.3663 0.6375 0.6779 0.0330 Uiso 1.0 8 calc R
H48B H 0.3452 0.5971 0.7023 0.0330 Uiso 1.0 8 calc R
H48C H 0.3605 0.7104 0.7345 0.0330 Uiso 1.0 8 calc R
H49A H 0.3330 0.0280 0.3082 0.0432 Uiso 1.0 8 calc R
H49B H 0.3490 -0.0488 0.2770 0.0432 Uiso 1.0 8 calc R
H49C H 0.3487 0.0943 0.2717 0.0432 Uiso 1.0 8 calc R
H50 H 0.4476 0.6872 0.3571 0.0344 Uiso 1.0 8 calc R
H52A H 0.3000 0.6558 0.1528 0.0314 Uiso 1.0 8 calc R
H52B H 0.3211 0.6224 0.1271 0.0314 Uiso 1.0 8 calc R
H52C H 0.3057 0.7375 0.0991 0.0314 Uiso 1.0 8 calc R
H53 H 0.4292 0.3624 0.2747 0.0341 Uiso 1.0 8 calc R
H54A H 0.3982 0.1877 0.1539 0.0417 Uiso 1.0 8 calc R
H54B H 0.4057 0.1849 0.2312 0.0417 Uiso 1.0 8 calc R
H54C H 0.4017 0.0621 0.1912 0.0417 Uiso 1.0 8 calc R
H55A H 0.1663 0.4777 0.4850 0.0331 Uiso 1.0 8 calc R
H55B H 0.1817 0.4338 0.4414 0.0331 Uiso 1.0 8 calc R
H55C H 0.1793 0.5738 0.4540 0.0331 Uiso 1.0 8 calc R
H56A H 0.2672 0.3088 0.2085 0.0392 Uiso 1.0 8 calc R
H56B H 0.2442 0.3234 0.2278 0.0392 Uiso 1.0 8 calc R
H57 H 0.4191 -0.1367 0.2765 0.0314 Uiso 1.0 8 calc R
H58A H 0.4653 -0.0521 0.4814 0.0490 Uiso 1.0 8 calc R
H58B H 0.4567 -0.1808 0.4512 0.0490 Uiso 1.0 8 calc R
H58C H 0.4443 -0.0619 0.4163 0.0490 Uiso 1.0 8 calc R
H59A H 0.3784 -0.0669 0.4460 0.0444 Uiso 1.0 8 calc R
H59B H 0.3670 -0.1466 0.3831 0.0444 Uiso 1.0 8 calc R
H59C H 0.3512 -0.0693 0.4145 0.0444 Uiso 1.0 8 calc R
H62A H 0.3059 0.7573 0.3381 0.0306 Uiso 1.0 8 calc R
H62B H 0.2961 0.6361 0.3004 0.0306 Uiso 1.0 8 calc R
H62C H 0.2978 0.7548 0.2607 0.0306 Uiso 1.0 8 calc R
H64A H 0.1874 0.5911 0.5898 0.0406 Uiso 1.0 8 calc R
H64B H 0.2018 0.6667 0.5530 0.0406 Uiso 1.0 8 calc R
H64C H 0.2148 0.5888 0.6152 0.0406 Uiso 1.0 8 calc R
H65A H 0.3760 0.1595 0.4371 0.0430 Uiso 1.0 8 calc R
H65B H 0.3489 0.1514 0.4026 0.0430 Uiso 1.0 8 calc R
H65C H 0.3649 0.2192 0.3676 0.0430 Uiso 1.0 8 calc R
H66A H 0.1996 0.3015 0.5406 0.0497 Uiso 1.0 8 calc R
H66B H 0.1858 0.3697 0.5816 0.0497 Uiso 1.0 8 calc R
H66C H 0.2132 0.3630 0.6080 0.0497 Uiso 1.0 8 calc R
H68A H 0.4143 0.3259 0.1018 0.0592 Uiso 1.0 8 calc R
H68B H 0.4370 0.3392 0.0800 0.0592 Uiso 1.0 8 calc R
H70A H 0.4814 0.1365 0.1012 0.0581 Uiso 1.0 8 calc R
H70B H 0.4947 0.2261 0.1577 0.0581 Uiso 1.0 8 calc R
H70C H 0.4734 0.2734 0.0996 0.0581 Uiso 1.0 8 calc R
H71A H 0.2513 0.1379 0.2825 0.0608 Uiso 1.0 8 calc R
H71B H 0.2744 0.1234 0.2632 0.0608 Uiso 1.0 8 calc R
H71C H 0.2500 0.1210 0.2083 0.0608 Uiso 1.0 8 calc R
H73A H 0.4124 0.1330 0.5414 0.0600 Uiso 1.0 8 calc R
H73B H 0.3898 0.1269 0.5636 0.0600 Uiso 1.0 8 calc R
H73C H 0.4145 0.1150 0.6161 0.0600 Uiso 1.0 8 calc R
H75A H 0.5277 -0.1796 0.5003 0.0798 Uiso 1.0 8 calc R
H75B H 0.5063 -0.1516 0.5262 0.0798 Uiso 1.0 8 calc R
H76A H 0.5391 -0.0796 0.3651 0.0668 Uiso 1.0 8 calc R
H76B H 0.5293 -0.2072 0.3355 0.0668 Uiso 1.0 8 calc R
H76C H 0.5389 -0.1896 0.4122 0.0668 Uiso 1.0 8 calc R
H78A H 0.4069 0.1423 0.0500 0.0794 Uiso 1.0 8 calc R
H78B H 0.4295 0.1565 0.0280 0.0794 Uiso 1.0 8 calc R
H78C H 0.4082 0.2452 -0.0001 0.0794 Uiso 1.0 8 calc R
H85A H 0.5103 -0.3556 0.4539 0.0992 Uiso 1.0 8 calc R
H85B H 0.4888 -0.3274 0.4787 0.0992 Uiso 1.0 8 calc R
H85C H 0.5133 -0.3556 0.5297 0.0992 Uiso 1.0 8 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)
;
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 93.76(19) yes . .
N1 Zn1 N3 112.65(18) yes . .
N1 Zn1 N77 124.51(18) yes . .
N2 Zn1 N3 123.34(19) yes . .
N2 Zn1 N77 111.53(18) yes . .
N3 Zn1 N77 93.77(19) yes . .
N11 Zn2 N11 127.3(3) yes . 2_655
N11 Zn2 N80 94.7(3) yes . .
N11 Zn2 N80 110.6(2) yes . 2_655
N11 Zn2 N80 110.6(2) yes 2_655 .
N11 Zn2 N80 94.7(3) yes 2_655 2_655
N80 Zn2 N80 121.6(3) yes . 2_655
Zn1 N1 C12 125.4(4) yes . .
Zn1 N1 C38 125.5(5) yes . .
C12 N1 C38 107.8(5) yes . .
Zn1 N2 C9 125.3(4) yes . .
Zn1 N2 C19 124.7(4) yes . .
C9 N2 C19 107.8(5) yes . .
Zn1 N3 C13 124.8(4) yes . .
Zn1 N3 C26 125.0(4) yes . .
C13 N3 C26 108.3(5) yes . .
Zn2 N11 C51 124.4(4) yes . .
Zn2 N11 C72 125.8(5) yes . .
C51 N11 C72 108.1(6) yes . .
Zn1 N77 C8 125.4(4) yes . .
Zn1 N77 C36 125.3(5) yes . .
C8 N77 C36 107.7(5) yes . .
Zn2 N80 C34 125.0(4) yes . .
Zn2 N80 C67 126.4(5) yes . .
C34 N80 C67 107.3(5) yes . .
C8 C1 C13 127.9(6) yes . .
C8 C1 C25 117.5(5) yes . .
C13 C1 C25 114.7(5) yes . .
C5 C3 C9 116.2(6) yes . .
C5 C3 C12 115.5(5) yes . .
C9 C3 C12 128.4(6) yes . .
C34 C4 C51 128.6(6) yes . .
C34 C4 C84 114.9(5) yes . .
C51 C4 C84 116.6(6) yes . .
C3 C5 C7 120.7(5) yes . .
C3 C5 C32 121.3(5) yes . .
C7 C5 C32 118.1(6) yes . .
C27 C6 C48 112.3(5) yes . .
C5 C7 C24 120.8(5) yes . .
N77 C8 C1 123.1(5) yes . .
N77 C8 C39 107.4(5) yes . .
C1 C8 C39 129.5(6) yes . .
N2 C9 C3 122.4(6) yes . .
N2 C9 C20 107.9(5) yes . .
C3 C9 C20 129.7(6) yes . .
N1 C12 C3 122.7(5) yes . .
N1 C12 C17 108.2(5) yes . .
C3 C12 C17 129.0(6) yes . .
N3 C13 C1 122.6(6) yes . .
N3 C13 C16 107.5(5) yes . .
C1 C13 C16 129.9(6) yes . .
C50 C14 C53 117.8(6) yes . .
C50 C14 C61 122.0(6) yes . .
C53 C14 C61 120.2(6) yes . .
C24 C15 C33 117.1(6) yes . .
C24 C15 C41 122.5(5) yes . .
C33 C15 C41 120.3(5) yes . .
C13 C16 C22 130.9(5) yes . .
C13 C16 C29 107.0(6) yes . .
C22 C16 C29 122.0(5) yes . .
C12 C17 C28 131.1(6) yes . .
C12 C17 C30 106.1(5) yes . .
C28 C17 C30 122.8(5) yes . .
C25 C18 C53 120.6(6) yes . .
N2 C19 C27 111.3(5) yes . .
N2 C19 C44 122.1(6) yes . .
C27 C19 C44 126.7(5) yes . .
C9 C20 C10 129.9(5) yes . .
C9 C20 C27 106.7(6) yes . .
C10 C20 C27 123.4(5) yes . .
C37 C21 C84 120.6(5) yes . .
C49 C23 C59 109.6(5) yes . .
C49 C23 C65 106.6(5) yes . .
C49 C23 C83 109.8(6) yes . .
C59 C23 C65 109.9(6) yes . .
C59 C23 C83 109.5(5) yes . .
C65 C23 C83 111.4(5) yes . .
C7 C24 C15 121.6(6) yes . .
C1 C25 C18 119.0(5) yes . .
C1 C25 C45 121.6(6) yes . .
C18 C25 C45 119.4(6) yes . .
N3 C26 C29 110.8(5) yes . .
N3 C26 C62 122.5(6) yes . .
C29 C26 C62 126.6(5) yes . .
C6 C27 C19 125.5(5) yes . .
C6 C27 C20 128.0(6) yes . .
C19 C27 C20 106.4(5) yes . .
C16 C29 C26 106.4(5) yes . .
C16 C29 C31 128.8(6) yes . .
C26 C29 C31 124.7(5) yes . .
C17 C30 C38 107.2(5) yes . .
C17 C30 C56 127.8(6) yes . .
C38 C30 C56 124.9(6) yes . .
C29 C31 C52 114.2(5) yes . .
C5 C32 C33 120.8(6) yes . .
C15 C33 C32 121.6(5) yes . .
N80 C34 C4 122.0(5) yes . .
N80 C34 C60 107.6(6) yes . .
C4 C34 C60 130.4(6) yes . .
C36 C35 C39 107.7(5) yes . .
C36 C35 C43 124.8(6) yes . .
C39 C35 C43 127.5(6) yes . .
N77 C36 C35 110.7(6) yes . .
N77 C36 C40 121.7(5) yes . .
C35 C36 C40 127.5(5) yes . .
C21 C37 C83 121.6(6) yes . .
N1 C38 C30 110.6(6) yes . .
N1 C38 C47 121.7(5) yes . .
C30 C38 C47 127.6(5) yes . .
C8 C39 C35 106.4(5) yes . .
C8 C39 C42 128.8(6) yes . .
C35 C39 C42 124.7(5) yes . .
C15 C41 C55 109.3(6) yes . .
C15 C41 C64 108.7(5) yes . .
C15 C41 C66 111.3(5) yes . .
C55 C41 C64 109.2(5) yes . .
C55 C41 C66 108.0(5) yes . .
C64 C41 C66 110.3(6) yes . .
C35 C43 C73 113.9(5) yes . .
C25 C45 C50 120.3(6) yes . .
C57 C46 C83 121.6(6) yes . .
C14 C50 C45 121.2(6) yes . .
N11 C51 C4 123.5(6) yes . .
N11 C51 C63 106.6(5) yes . .
C4 C51 C63 129.8(7) yes . .
C14 C53 C18 120.7(6) yes . .
C30 C56 C71 113.1(6) yes . .
C46 C57 C84 120.7(6) yes . .
C34 C60 C54 129.7(7) yes . .
C34 C60 C69 106.4(6) yes . .
C54 C60 C69 123.8(6) yes . .
C14 C61 C79 107.5(8) yes . .
C14 C61 C81 111.6(8) yes . .
C14 C61 C82 109.1(6) yes . .
C14 C61 C86 107.5(15) yes . .
C14 C61 C87 108.0(17) yes . .
C14 C61 C88 110.6(19) yes . .
C79 C61 C81 108.9(7) yes . .
C79 C61 C82 111.0(8) yes . .
C79 C61 C86 43.3(11) yes . .
C79 C61 C87 143.4(17) yes . .
C79 C61 C88 54.9(16) yes . .
C81 C61 C82 108.7(8) yes . .
C81 C61 C86 69.0(12) yes . .
C81 C61 C87 48.6(14) yes . .
C81 C61 C88 138(2) yes . .
C82 C61 C86 140.8(15) yes . .
C82 C61 C87 64.3(16) yes . .
C82 C61 C88 58.2(17) yes . .
C86 C61 C87 115.8(18) yes . .
C86 C61 C88 96.2(19) yes . .
C87 C61 C88 118(3) yes . .
C51 C63 C58 128.9(6) yes . .
C51 C63 C74 107.6(7) yes . .
C58 C63 C74 123.4(7) yes . .
N80 C67 C69 111.5(7) yes . .
N80 C67 C70 121.3(6) yes . .
C69 C67 C70 127.2(7) yes . .
C69 C68 C78 105.7(7) yes . .
C60 C69 C67 107.1(6) yes . .
C60 C69 C68 128.1(6) yes . .
C67 C69 C68 124.8(7) yes . .
N11 C72 C74 110.9(6) yes . .
N11 C72 C76 121.8(7) yes . .
C74 C72 C76 127.3(7) yes . .
C63 C74 C72 106.8(7) yes . .
C63 C74 C75 129.3(8) yes . .
C72 C74 C75 123.8(7) yes . .
C74 C75 C85 106.5(7) yes . .
C61 C79 C86 65.9(15) yes . .
C61 C79 C88 65.5(19) yes . .
C86 C79 C88 127(3) yes . .
C61 C81 C86 53.3(10) yes . .
C61 C81 C87 64.5(19) yes . .
C86 C81 C87 116(2) yes . .
C61 C82 C87 57.7(15) yes . .
C61 C82 C88 63.4(19) yes . .
C87 C82 C88 117(3) yes . .
C23 C83 C37 123.6(6) yes . .
C23 C83 C46 119.4(5) yes . .
C37 C83 C46 117.0(6) yes . .
C4 C84 C21 120.5(5) yes . .
C4 C84 C57 121.0(6) yes . .
C21 C84 C57 118.4(6) yes . .
C61 C86 C79 70.8(15) yes . .
C61 C86 C81 57.7(10) yes . .
C79 C86 C81 124(3) yes . .
C61 C87 C81 66.9(19) yes . .
C61 C87 C82 57.9(14) yes . .
C81 C87 C82 119(3) yes . .
C61 C88 C79 59.7(19) yes . .
C61 C88 C82 58.4(17) yes . .
C79 C88 C82 116(3) yes . .
C27 C6 H6A 109.129 no . .
C27 C6 H6B 109.128 no . .
C48 C6 H6A 109.145 no . .
C48 C6 H6B 109.150 no . .
H6A C6 H6B 107.849 no . .
C5 C7 H7 119.584 no . .
C24 C7 H7 119.613 no . .
C20 C10 H10A 109.459 no . .
C20 C10 H10B 109.478 no . .
C20 C10 H10C 109.476 no . .
H10A C10 H10B 109.464 no . .
H10A C10 H10C 109.475 no . .
H10B C10 H10C 109.475 no . .
C25 C18 H18 119.694 no . .
C53 C18 H18 119.669 no . .
C37 C21 H21 119.725 no . .
C84 C21 H21 119.671 no . .
C16 C22 H22A 109.449 no . .
C16 C22 H22B 109.462 no . .
C16 C22 H22C 109.476 no . .
H22A C22 H22B 109.474 no . .
H22A C22 H22C 109.495 no . .
H22B C22 H22C 109.470 no . .
C7 C24 H24 119.214 no . .
C15 C24 H24 119.231 no . .
C17 C28 H28A 109.476 no . .
C17 C28 H28B 109.464 no . .
C17 C28 H28C 109.465 no . .
H28A C28 H28B 109.466 no . .
H28A C28 H28C 109.467 no . .
H28B C28 H28C 109.489 no . .
C29 C31 H31A 108.709 no . .
C29 C31 H31B 108.707 no . .
C52 C31 H31A 108.701 no . .
C52 C31 H31B 108.695 no . .
H31A C31 H31B 107.624 no . .
C5 C32 H32 119.581 no . .
C33 C32 H32 119.589 no . .
C15 C33 H33 119.205 no . .
C32 C33 H33 119.188 no . .
C21 C37 H37 119.179 no . .
C83 C37 H37 119.184 no . .
C36 C40 H40A 109.476 no . .
C36 C40 H40B 109.467 no . .
C36 C40 H40C 109.473 no . .
H40A C40 H40B 109.483 no . .
H40A C40 H40C 109.471 no . .
H40B C40 H40C 109.458 no . .
C39 C42 H42A 109.454 no . .
C39 C42 H42B 109.452 no . .
C39 C42 H42C 109.459 no . .
H42A C42 H42B 109.473 no . .
H42A C42 H42C 109.503 no . .
H42B C42 H42C 109.486 no . .
C35 C43 H43A 108.781 no . .
C35 C43 H43B 108.777 no . .
C73 C43 H43A 108.791 no . .
C73 C43 H43B 108.755 no . .
H43A C43 H43B 107.670 no . .
C19 C44 H44A 109.488 no . .
C19 C44 H44B 109.461 no . .
C19 C44 H44C 109.474 no . .
H44A C44 H44B 109.476 no . .
H44A C44 H44C 109.464 no . .
H44B C44 H44C 109.464 no . .
C25 C45 H45 119.826 no . .
C50 C45 H45 119.826 no . .
C57 C46 H46 119.220 no . .
C83 C46 H46 119.199 no . .
C38 C47 H47A 109.469 no . .
C38 C47 H47B 109.468 no . .
C38 C47 H47C 109.440 no . .
H47A C47 H47B 109.497 no . .
H47A C47 H47C 109.479 no . .
H47B C47 H47C 109.474 no . .
C6 C48 H48A 109.473 no . .
C6 C48 H48B 109.460 no . .
C6 C48 H48C 109.470 no . .
H48A C48 H48B 109.484 no . .
H48A C48 H48C 109.469 no . .
H48B C48 H48C 109.470 no . .
C23 C49 H49A 109.465 no . .
C23 C49 H49B 109.492 no . .
C23 C49 H49C 109.483 no . .
H49A C49 H49B 109.445 no . .
H49A C49 H49C 109.460 no . .
H49B C49 H49C 109.482 no . .
C14 C50 H50 119.443 no . .
C45 C50 H50 119.402 no . .
C31 C52 H52A 109.469 no . .
C31 C52 H52B 109.470 no . .
C31 C52 H52C 109.471 no . .
H52A C52 H52B 109.475 no . .
H52A C52 H52C 109.476 no . .
H52B C52 H52C 109.465 no . .
C14 C53 H53 119.685 no . .
C18 C53 H53 119.639 no . .
C60 C54 H54A 109.480 no . .
C60 C54 H54B 109.469 no . .
C60 C54 H54C 109.479 no . .
H54A C54 H54B 109.470 no . .
H54A C54 H54C 109.459 no . .
H54B C54 H54C 109.471 no . .
C41 C55 H55A 109.477 no . .
C41 C55 H55B 109.480 no . .
C41 C55 H55C 109.471 no . .
H55A C55 H55B 109.462 no . .
H55A C55 H55C 109.478 no . .
H55B C55 H55C 109.459 no . .
C30 C56 H56A 108.982 no . .
C30 C56 H56B 108.959 no . .
C71 C56 H56A 108.986 no . .
C71 C56 H56B 108.945 no . .
H56A C56 H56B 107.775 no . .
C46 C57 H57 119.626 no . .
C84 C57 H57 119.651 no . .
C63 C58 H58A 109.488 no . .
C63 C58 H58B 109.474 no . .
C63 C58 H58C 109.475 no . .
H58A C58 H58B 109.460 no . .
H58A C58 H58C 109.463 no . .
H58B C58 H58C 109.467 no . .
C23 C59 H59A 109.496 no . .
C23 C59 H59B 109.480 no . .
C23 C59 H59C 109.452 no . .
H59A C59 H59B 109.503 no . .
H59A C59 H59C 109.445 no . .
H59B C59 H59C 109.451 no . .
C26 C62 H62A 109.476 no . .
C26 C62 H62B 109.471 no . .
C26 C62 H62C 109.477 no . .
H62A C62 H62B 109.468 no . .
H62A C62 H62C 109.464 no . .
H62B C62 H62C 109.473 no . .
C41 C64 H64A 109.463 no . .
C41 C64 H64B 109.473 no . .
C41 C64 H64C 109.479 no . .
H64A C64 H64B 109.452 no . .
H64A C64 H64C 109.473 no . .
H64B C64 H64C 109.487 no . .
C23 C65 H65A 109.473 no . .
C23 C65 H65B 109.458 no . .
C23 C65 H65C 109.471 no . .
H65A C65 H65B 109.470 no . .
H65A C65 H65C 109.476 no . .
H65B C65 H65C 109.479 no . .
C41 C66 H66A 109.481 no . .
C41 C66 H66B 109.459 no . .
C41 C66 H66C 109.474 no . .
H66A C66 H66B 109.468 no . .
H66A C66 H66C 109.474 no . .
H66B C66 H66C 109.471 no . .
C69 C68 H68A 110.585 no . .
C69 C68 H68B 110.611 no . .
C78 C68 H68A 110.576 no . .
C78 C68 H68B 110.602 no . .
H68A C68 H68B 108.754 no . .
C67 C70 H70A 109.462 no . .
C67 C70 H70B 109.476 no . .
C67 C70 H70C 109.454 no . .
H70A C70 H70B 109.496 no . .
H70A C70 H70C 109.467 no . .
H70B C70 H70C 109.473 no . .
C56 C71 H71A 109.478 no . .
C56 C71 H71B 109.450 no . .
C56 C71 H71C 109.477 no . .
H71A C71 H71B 109.469 no . .
H71A C71 H71C 109.478 no . .
H71B C71 H71C 109.475 no . .
C43 C73 H73A 109.487 no . .
C43 C73 H73B 109.443 no . .
C43 C73 H73C 109.476 no . .
H73A C73 H73B 109.475 no . .
H73A C73 H73C 109.496 no . .
H73B C73 H73C 109.449 no . .
C74 C75 H75A 110.415 no . .
C74 C75 H75B 110.427 no . .
C85 C75 H75A 110.416 no . .
C85 C75 H75B 110.440 no . .
H75A C75 H75B 108.605 no . .
C72 C76 H76A 109.472 no . .
C72 C76 H76B 109.474 no . .
C72 C76 H76C 109.466 no . .
H76A C76 H76B 109.475 no . .
H76A C76 H76C 109.472 no . .
H76B C76 H76C 109.468 no . .
C68 C78 H78A 109.476 no . .
C68 C78 H78B 109.473 no . .
C68 C78 H78C 109.472 no . .
H78A C78 H78B 109.477 no . .
H78A C78 H78C 109.468 no . .
H78B C78 H78C 109.461 no . .
C75 C85 H85A 109.480 no . .
C75 C85 H85B 109.473 no . .
C75 C85 H85C 109.477 no . .
H85A C85 H85B 109.474 no . .
H85A C85 H85C 109.469 no . .
H85B C85 H85C 109.456 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 1.976(4) yes .
Zn1 N2 1.976(5) yes .
Zn1 N3 1.983(6) yes .
Zn1 N77 1.973(4) yes .
Zn2 N11 1.978(6) yes .
Zn2 N11 1.978(6) yes 2_655
Zn2 N80 1.970(5) yes .
Zn2 N80 1.970(5) yes 2_655
N1 C12 1.397(8) yes .
N1 C38 1.332(7) yes .
N2 C9 1.394(8) yes .
N2 C19 1.327(6) yes .
N3 C13 1.400(8) yes .
N3 C26 1.313(7) yes .
N11 C51 1.399(9) yes .
N11 C72 1.332(8) yes .
N77 C8 1.399(8) yes .
N77 C36 1.336(7) yes .
N80 C34 1.407(9) yes .
N80 C67 1.332(9) yes .
C1 C8 1.396(9) yes .
C1 C13 1.419(7) yes .
C1 C25 1.509(9) yes .
C3 C5 1.499(9) yes .
C3 C9 1.406(7) yes .
C3 C12 1.408(8) yes .
C4 C34 1.415(9) yes .
C4 C51 1.401(8) yes .
C4 C84 1.498(9) yes .
C5 C7 1.382(8) yes .
C5 C32 1.393(7) yes .
C6 C27 1.506(8) yes .
C6 C48 1.539(8) yes .
C7 C24 1.394(9) yes .
C8 C39 1.454(7) yes .
C9 C20 1.436(9) yes .
C10 C20 1.505(9) yes .
C12 C17 1.440(7) yes .
C13 C16 1.430(8) yes .
C14 C50 1.394(10) yes .
C14 C53 1.399(9) yes .
C14 C61 1.551(11) yes .
C15 C24 1.389(7) yes .
C15 C33 1.392(8) yes .
C15 C41 1.532(10) yes .
C16 C22 1.523(10) yes .
C16 C29 1.381(8) yes .
C17 C28 1.511(9) yes .
C17 C30 1.385(9) yes .
C18 C25 1.388(9) yes .
C18 C53 1.381(10) yes .
C19 C27 1.414(9) yes .
C19 C44 1.500(8) yes .
C20 C27 1.389(8) yes .
C21 C37 1.386(9) yes .
C21 C84 1.391(9) yes .
C23 C49 1.528(8) yes .
C23 C59 1.512(10) yes .
C23 C65 1.541(10) yes .
C23 C83 1.533(9) yes .
C25 C45 1.372(8) yes .
C26 C29 1.423(10) yes .
C26 C62 1.504(9) yes .
C29 C31 1.504(8) yes .
C30 C38 1.417(8) yes .
C30 C56 1.507(8) yes .
C31 C52 1.521(8) yes .
C32 C33 1.386(9) yes .
C34 C60 1.448(8) yes .
C35 C36 1.410(8) yes .
C35 C39 1.368(10) yes .
C35 C43 1.521(8) yes .
C36 C40 1.513(10) yes .
C37 C83 1.393(8) yes .
C38 C47 1.478(10) yes .
C39 C42 1.511(9) yes .
C41 C55 1.544(8) yes .
C41 C64 1.507(9) yes .
C41 C66 1.530(10) yes .
C43 C73 1.523(10) yes .
C45 C50 1.388(10) yes .
C46 C57 1.387(10) yes .
C46 C83 1.396(9) yes .
C51 C63 1.453(10) yes .
C54 C60 1.502(9) yes .
C56 C71 1.513(10) yes .
C57 C84 1.383(8) yes .
C58 C63 1.517(12) yes .
C60 C69 1.383(11) yes .
C61 C79 1.526(12) yes .
C61 C81 1.556(13) yes .
C61 C82 1.531(13) yes .
C61 C86 1.47(3) yes .
C61 C87 1.53(4) yes .
C61 C88 1.61(5) yes .
C63 C74 1.361(10) yes .
C67 C69 1.407(9) yes .
C67 C70 1.499(11) yes .
C68 C69 1.574(10) yes .
C68 C78 1.445(12) yes .
C72 C74 1.419(12) yes .
C72 C76 1.501(11) yes .
C74 C75 1.598(12) yes .
C75 C85 1.452(13) yes .
C79 C86 1.11(3) yes .
C79 C88 1.45(5) yes .
C81 C86 1.72(3) yes .
C81 C87 1.27(4) yes .
C82 C87 1.63(4) yes .
C82 C88 1.53(5) yes .
C6 H6A 0.990 no .
C6 H6B 0.990 no .
C7 H7 0.950 no .
C10 H10A 0.980 no .
C10 H10B 0.980 no .
C10 H10C 0.980 no .
C18 H18 0.950 no .
C21 H21 0.950 no .
C22 H22A 0.980 no .
C22 H22B 0.980 no .
C22 H22C 0.980 no .
C24 H24 0.950 no .
C28 H28A 0.980 no .
C28 H28B 0.980 no .
C28 H28C 0.980 no .
C31 H31A 0.990 no .
C31 H31B 0.990 no .
C32 H32 0.950 no .
C33 H33 0.950 no .
C37 H37 0.950 no .
C40 H40A 0.980 no .
C40 H40B 0.980 no .
C40 H40C 0.980 no .
C42 H42A 0.980 no .
C42 H42B 0.980 no .
C42 H42C 0.980 no .
C43 H43A 0.990 no .
C43 H43B 0.990 no .
C44 H44A 0.980 no .
C44 H44B 0.980 no .
C44 H44C 0.980 no .
C45 H45 0.950 no .
C46 H46 0.950 no .
C47 H47A 0.980 no .
C47 H47B 0.980 no .
C47 H47C 0.980 no .
C48 H48A 0.980 no .
C48 H48B 0.980 no .
C48 H48C 0.980 no .
C49 H49A 0.980 no .
C49 H49B 0.980 no .
C49 H49C 0.980 no .
C50 H50 0.950 no .
C52 H52A 0.980 no .
C52 H52B 0.980 no .
C52 H52C 0.980 no .
C53 H53 0.950 no .
C54 H54A 0.980 no .
C54 H54B 0.980 no .
C54 H54C 0.980 no .
C55 H55A 0.980 no .
C55 H55B 0.980 no .
C55 H55C 0.980 no .
C56 H56A 0.990 no .
C56 H56B 0.990 no .
C57 H57 0.950 no .
C58 H58A 0.980 no .
C58 H58B 0.980 no .
C58 H58C 0.980 no .
C59 H59A 0.980 no .
C59 H59B 0.980 no .
C59 H59C 0.980 no .
C62 H62A 0.980 no .
C62 H62B 0.980 no .
C62 H62C 0.980 no .
C64 H64A 0.980 no .
C64 H64B 0.980 no .
C64 H64C 0.980 no .
C65 H65A 0.980 no .
C65 H65B 0.980 no .
C65 H65C 0.980 no .
C66 H66A 0.980 no .
C66 H66B 0.980 no .
C66 H66C 0.980 no .
C68 H68A 0.990 no .
C68 H68B 0.990 no .
C70 H70A 0.980 no .
C70 H70B 0.980 no .
C70 H70C 0.980 no .
C71 H71A 0.980 no .
C71 H71B 0.980 no .
C71 H71C 0.980 no .
C73 H73A 0.980 no .
C73 H73B 0.980 no .
C73 H73C 0.980 no .
C75 H75A 0.990 no .
C75 H75B 0.990 no .
C76 H76A 0.980 no .
C76 H76B 0.980 no .
C76 H76C 0.980 no .
C78 H78A 0.980 no .
C78 H78B 0.980 no .
C78 H78C 0.980 no .
C85 H85A 0.980 no .
C85 H85B 0.980 no .
C85 H85C 0.980 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 C1 3.349(7) no .
Zn1 C3 3.340(7) no .
Zn1 C40 3.305(7) no .
Zn1 C44 3.291(6) no .
Zn1 C47 3.288(6) no .
Zn1 C62 3.295(6) no .
Zn2 C4 3.333(7) no .
Zn2 C4 3.333(7) no 2_655
Zn2 C34 3.007(7) no 2_655
Zn2 C51 2.999(8) no 2_655
Zn2 C67 2.961(7) no 2_655
Zn2 C70 3.302(8) no .
Zn2 C70 3.302(8) no 2_655
Zn2 C72 2.962(8) no 2_655
Zn2 C76 3.320(8) no .
Zn2 C76 3.320(8) no 2_655
N1 C9 3.040(8) no .
N1 C62 3.490(8) no .
N2 C12 3.033(7) no .
N2 C40 3.441(8) no .
N3 C8 3.035(7) no .
N3 C47 3.440(8) no .
N11 C34 3.061(8) no .
N11 C70 3.423(10) no 2_655
N77 C13 3.036(8) no .
N77 C44 3.463(8) no .
N80 C51 3.038(9) no .
N80 C76 3.442(10) no 2_655
C1 C22 3.339(9) no .
C1 C26 3.550(8) no .
C1 C36 3.543(9) no .
C1 C42 3.291(7) no .
C3 C10 3.301(9) no .
C3 C19 3.540(7) no .
C3 C28 3.320(7) no .
C3 C38 3.549(9) no .
C4 C54 3.328(8) no .
C4 C58 3.306(10) no .
C4 C67 3.554(11) no .
C4 C72 3.552(9) no .
C5 C10 2.994(7) no .
C5 C15 2.829(9) no .
C5 C17 2.974(9) no .
C5 C20 2.998(7) no .
C5 C28 2.988(8) no .
C6 C10 3.146(8) no .
C6 C44 3.185(10) no .
C7 C9 3.356(8) no .
C7 C10 3.296(7) no .
C7 C12 3.262(9) no .
C7 C17 3.565(9) no .
C7 C28 3.334(8) no .
C7 C33 2.754(8) no .
C8 C18 3.253(10) no .
C8 C45 3.403(10) no .
C9 C32 3.281(8) no .
C10 C32 3.331(7) no .
C12 C32 3.371(9) no .
C13 C18 3.352(9) no .
C13 C45 3.249(9) no .
C14 C25 2.802(10) no .
C16 C25 2.981(7) no .
C16 C45 3.505(8) no .
C16 C52 3.512(7) no .
C17 C71 3.423(10) no .
C18 C22 3.330(8) no .
C18 C39 3.573(10) no .
C18 C42 3.349(9) no .
C18 C50 2.753(9) no .
C19 C48 3.366(9) no .
C20 C32 3.581(7) no .
C20 C48 3.487(7) no .
C21 C34 3.253(10) no .
C21 C46 2.754(8) no .
C21 C51 3.366(9) no .
C21 C54 3.330(9) no .
C21 C58 3.304(9) no .
C21 C60 3.544(10) no .
C22 C25 3.001(8) no .
C22 C31 3.133(9) no .
C22 C45 3.279(8) no .
C24 C32 2.752(8) no .
C24 C64 3.548(10) no .
C24 C66 2.849(10) no .
C25 C39 3.030(9) no .
C25 C42 3.007(8) no .
C26 C52 3.381(9) no .
C28 C32 3.295(8) no .
C28 C56 3.128(10) no .
C31 C62 3.176(10) no .
C33 C55 3.044(9) no .
C33 C64 3.032(11) no .
C34 C57 3.337(10) no .
C36 C73 3.396(9) no .
C37 C57 2.755(9) no .
C37 C59 3.576(10) no .
C37 C65 2.880(10) no .
C38 C71 3.446(9) no .
C39 C73 3.491(10) no .
C40 C43 3.200(9) no .
C42 C43 3.155(10) no .
C42 C45 3.350(9) no .
C45 C53 2.765(10) no .
C46 C49 3.023(9) no .
C46 C59 3.061(11) no .
C47 C56 3.183(8) no .
C50 C79 3.579(14) no .
C50 C81 2.876(15) no .
C50 C86 3.16(4) no .
C50 C87 3.00(5) no .
C51 C57 3.294(9) no .
C53 C79 3.044(13) no .
C53 C82 3.058(14) no .
C53 C86 3.42(3) no .
C53 C88 2.84(6) no .
C54 C57 3.266(10) no .
C54 C68 3.193(12) no .
C54 C84 3.003(9) no .
C57 C58 3.394(8) no .
C58 C75 3.212(11) no .
C58 C84 3.000(9) no .
C60 C78 3.308(12) no .
C60 C84 2.996(10) no .
C63 C84 3.018(8) no .
C63 C85 3.340(12) no .
C67 C78 3.325(10) no .
C68 C70 3.214(10) no .
C72 C85 3.407(14) no .
C75 C76 3.223(15) no .
C83 C84 2.825(9) no .
N11 C81 3.429(12) no 1_545
N77 C65 3.464(8) no .
N80 C88 3.45(5) no .
C7 C24 3.564(8) no 7_556
C10 C33 3.597(8) no 7_566
C18 C37 3.595(9) no .
C24 C7 3.564(8) no 7_556
C33 C10 3.597(8) no 7_566
C36 C65 3.448(9) no .
C37 C18 3.595(9) no .
C44 C78 3.591(11) no 4_565
C60 C88 3.47(5) no .
C62 C64 3.594(10) no 7_566
C64 C62 3.594(10) no 7_566
C65 N77 3.464(8) no .
C65 C36 3.448(9) no .
C67 C88 3.13(5) no .
C69 C88 3.12(5) no .
C70 C79 3.507(13) no 2_655
C72 C81 3.359(12) no 1_545
C74 C81 3.541(13) no 1_545
C76 C87 3.57(5) no 2_645
C78 C44 3.591(11) no 4_564
C79 C70 3.507(13) no 2_655
C81 N11 3.429(12) no 1_565
C81 C72 3.359(12) no 1_565
C81 C74 3.541(13) no 1_565
C87 C76 3.57(5) no 2_665
C88 N80 3.45(5) no .
C88 C60 3.47(5) no .
C88 C67 3.13(5) no .
C88 C69 3.12(5) no .
Zn1 H40A 3.2734 no .
Zn1 H40B 3.0933 no .
Zn1 H44A 2.8012 no .
Zn1 H47A 3.2458 no .
Zn1 H47B 3.0763 no .
Zn1 H62A 3.2745 no .
Zn1 H62B 3.0767 no .
Zn2 H70A 3.3510 no .
Zn2 H70A 3.3510 no 2_655
Zn2 H70B 3.0142 no .
Zn2 H70B 3.0142 no 2_655
Zn2 H76A 3.0859 no .
Zn2 H76A 3.0859 no 2_655
Zn2 H76B 3.3152 no .
Zn2 H76B 3.3152 no 2_655
N1 H40A 3.4993 no .
N1 H47A 2.7145 no .
N1 H47B 2.7137 no .
N1 H47C 3.2414 no .
N1 H62B 2.7452 no .
N2 H40B 2.6995 no .
N2 H44A 2.5570 no .
N2 H44B 3.0014 no .
N2 H44C 3.1687 no .
N2 H62A 3.4584 no .
N3 H44A 3.0595 no .
N3 H47A 3.5991 no .
N3 H47B 2.6991 no .
N3 H62A 2.7392 no .
N3 H62B 2.7341 no .
N3 H62C 3.2493 no .
N11 H70A 2.9201 no 2_655
N11 H70B 3.2876 no 2_655
N11 H76A 2.7336 no .
N11 H76B 2.7415 no .
N11 H76C 3.2606 no .
N77 H40A 2.7481 no .
N77 H40B 2.7497 no .
N77 H40C 3.2721 no .
N77 H44A 3.0286 no .
N77 H44B 3.2776 no .
N77 H47A 3.5295 no .
N80 H70A 2.8388 no .
N80 H70B 2.6309 no .
N80 H70B 3.1792 no 2_655
N80 H70C 3.2385 no .
N80 H76A 2.6855 no 2_655
C1 H18 2.6375 no .
C1 H22C 2.9990 no .
C1 H42C 2.9282 no .
C1 H45 2.6761 no .
C3 H7 2.6573 no .
C3 H10B 3.3850 no .
C3 H10C 3.2460 no .
C3 H28B 3.3432 no .
C3 H28C 3.3331 no .
C3 H32 2.6790 no .
C4 H21 2.6630 no .
C4 H54B 3.3592 no .
C4 H54C 3.3200 no .
C4 H57 2.6659 no .
C4 H58C 2.9463 no .
C5 H10B 2.9340 no .
C5 H10C 2.6341 no .
C5 H24 3.2635 no .
C5 H28B 2.8378 no .
C5 H28C 2.7261 no .
C5 H33 3.2667 no .
C6 H10A 2.7009 no .
C6 H44B 3.3462 no .
C6 H44C 2.9856 no .
C7 H10B 2.8162 no .
C7 H10C 3.1023 no .
C7 H28B 3.4343 no .
C7 H28C 2.6711 no .
C7 H32 3.2401 no .
C8 H18 3.2044 no .
C8 H42A 3.2976 no .
C8 H42B 3.2559 no .
C8 H42C 2.7573 no .
C8 H44A 3.3544 no .
C8 H45 3.4700 no .
C9 H7 3.4179 no .
C9 H10A 3.4163 no .
C9 H10B 2.9711 no .
C9 H10C 2.9062 no .
C9 H32 3.2842 no .
C9 H40B 3.0828 no .
C10 H6A 2.8000 no .
C10 H7 3.5940 no .
C10 H48B 3.4978 no .
C12 H7 3.2610 no .
C12 H28A 3.4329 no .
C12 H28B 2.9694 no .
C12 H28C 2.9555 no .
C12 H32 3.4434 no .
C12 H62B 3.2342 no .
C13 H18 3.4321 no .
C13 H22A 3.3045 no .
C13 H22B 3.2603 no .
C13 H22C 2.7916 no .
C13 H44A 3.5981 no .
C13 H45 3.2628 no .
C13 H47B 3.1517 no .
C14 H18 3.2702 no .
C14 H22C 3.0887 no .
C14 H42C 3.3478 no .
C14 H45 3.2764 no .
C15 H7 3.2786 no .
C15 H10C 3.5137 no .
C15 H28C 3.5756 no .
C15 H32 3.2746 no .
C15 H55A 3.3516 no .
C15 H55B 2.6275 no .
C15 H55C 2.7651 no .
C15 H64A 3.3242 no .
C15 H64B 2.6490 no .
C15 H64C 2.6537 no .
C15 H66A 2.7223 no .
C15 H66B 3.3706 no .
C15 H66C 2.7196 no .
C16 H31A 2.7279 no .
C16 H31B 3.2958 no .
C16 H45 3.5895 no .
C16 H47B 3.5344 no .
C16 H52B 3.3630 no .
C17 H56A 3.3213 no .
C17 H56B 2.7449 no .
C17 H71A 3.2371 no .
C18 H22C 2.4859 no .
C18 H42A 3.5895 no .
C18 H42C 2.5961 no .
C18 H45 3.2413 no .
C19 H6A 3.3493 no .
C19 H6B 2.7526 no .
C19 H40B 2.8536 no .
C19 H48A 3.1532 no .
C20 H6A 2.7303 no .
C20 H6B 3.3082 no .
C20 H40B 3.4776 no .
C20 H48B 3.3148 no .
C21 H54B 2.6726 no .
C21 H54C 3.4319 no .
C21 H57 3.2439 no .
C21 H58A 3.5853 no .
C21 H58C 2.4734 no .
C22 H31A 2.7851 no .
C22 H52B 3.4933 no .
C23 H37 2.7411 no .
C23 H46 2.6618 no .
C24 H10B 3.3464 no .
C24 H10C 3.4946 no .
C24 H28C 3.1304 no .
C24 H33 3.2336 no .
C24 H55B 3.5131 no .
C24 H64C 3.4448 no .
C24 H66A 2.7753 no .
C24 H66C 2.7216 no .
C25 H22C 2.2687 no .
C25 H42C 2.2517 no .
C25 H50 3.2453 no .
C25 H53 3.2589 no .
C26 H31A 3.3456 no .
C26 H31B 2.7382 no .
C26 H47B 2.8256 no .
C26 H52A 3.1684 no .
C27 H10A 2.6099 no .
C27 H10B 3.1254 no .
C27 H10C 3.1991 no .
C27 H40B 3.3575 no .
C27 H44A 3.3568 no .
C27 H44B 2.9712 no .
C27 H44C 2.7786 no .
C27 H48A 2.7368 no .
C27 H48B 2.7229 no .
C27 H48C 3.3634 no .
C28 H56B 2.8332 no .
C28 H71A 3.2719 no .
C29 H22A 2.7917 no .
C29 H22B 2.7951 no .
C29 H22C 3.3243 no .
C29 H47B 3.3572 no .
C29 H52A 2.7477 no .
C29 H52B 2.7440 no .
C29 H52C 3.3676 no .
C29 H62A 3.2326 no .
C29 H62B 3.2148 no .
C29 H62C 2.6885 no .
C30 H28A 2.5986 no .
C30 H28B 3.1430 no .
C30 H28C 3.1732 no .
C30 H47A 3.2151 no .
C30 H47B 3.1960 no .
C30 H47C 2.6770 no .
C30 H62B 3.4658 no .
C30 H71A 2.7204 no .
C30 H71B 2.7192 no .
C30 H71C 3.3528 no .
C31 H22A 3.0798 no .
C31 H22B 3.0948 no .
C31 H62C 2.7445 no .
C32 H7 3.2418 no .
C32 H10B 3.5300 no .
C32 H10C 2.5916 no .
C32 H28B 2.7258 no .
C32 H28C 3.2128 no .
C33 H10C 3.0635 no .
C33 H24 3.2343 no .
C33 H28B 3.2455 no .
C33 H28C 3.5890 no .
C33 H55B 3.1751 no .
C33 H55C 2.8356 no .
C33 H64B 2.7250 no .
C33 H64C 3.2891 no .
C34 H21 3.2725 no .
C34 H54A 3.4250 no .
C34 H54B 2.9656 no .
C34 H54C 2.9174 no .
C34 H57 3.4182 no .
C34 H76A 3.1244 no 2_655
C35 H40A 3.2315 no .
C35 H40B 3.2238 no .
C35 H40C 2.7057 no .
C35 H42A 2.8136 no .
C35 H42B 2.8168 no .
C35 H42C 3.3230 no .
C35 H73A 2.7543 no .
C35 H73B 2.7528 no .
C35 H73C 3.3819 no .
C36 H43A 2.7411 no .
C36 H43B 3.3449 no .
C36 H44B 3.2705 no .
C36 H73B 3.1865 no .
C37 H46 3.2394 no .
C37 H49C 3.5502 no .
C37 H54B 3.0462 no .
C37 H58C 3.0055 no .
C37 H59A 3.4725 no .
C37 H65A 2.7732 no .
C37 H65C 2.7885 no .
C38 H56A 2.7016 no .
C38 H56B 3.3186 no .
C38 H62B 2.9040 no .
C38 H71B 3.2597 no .
C39 H18 3.5800 no .
C39 H43A 3.2922 no .
C39 H43B 2.7167 no .
C39 H73A 3.3373 no .
C40 H43A 2.9257 no .
C40 H73B 3.2427 no .
C41 H24 2.7163 no .
C41 H33 2.6748 no .
C42 H43B 2.8011 no .
C42 H73A 3.5452 no .
C43 H40C 2.7755 no .
C43 H42A 3.0946 no .
C43 H42B 3.1450 no .
C44 H6B 2.9244 no .
C44 H40B 3.4592 no .
C44 H48A 3.1983 no .
C45 H18 3.2379 no .
C45 H22A 3.5251 no .
C45 H22C 2.5292 no .
C45 H42C 2.4816 no .
C46 H37 3.2397 no .
C46 H49B 2.7241 no .
C46 H49C 3.2661 no .
C46 H54B 3.4917 no .
C46 H54C 3.1650 no .
C46 H58C 3.1140 no .
C46 H59A 3.3227 no .
C46 H59B 2.7679 no .
C47 H56A 2.8488 no .
C47 H62B 3.3810 no .
C47 H71B 3.4242 no .
C48 H10A 3.4456 no .
C48 H44B 3.4436 no .
C49 H46 2.8498 no .
C49 H59A 3.3336 no .
C49 H59B 2.6667 no .
C49 H59C 2.6707 no .
C49 H65A 3.3187 no .
C49 H65B 2.6288 no .
C49 H65C 2.6456 no .
C50 H22C 2.9234 no .
C50 H42C 3.0239 no .
C50 H53 3.2533 no .
C51 H21 3.4094 no .
C51 H57 3.2886 no .
C51 H58A 3.2751 no .
C51 H58B 3.2906 no .
C51 H58C 2.7646 no .
C51 H70A 3.3892 no 2_655
C51 H70B 3.5911 no 2_655
C52 H22B 3.4657 no .
C52 H62C 3.1550 no .
C53 H22C 2.8765 no .
C53 H42C 3.1335 no .
C53 H50 3.2525 no .
C54 H57 3.5923 no .
C54 H68A 2.9475 no .
C54 H78A 3.0929 no .
C55 H33 2.8628 no .
C55 H64A 2.6707 no .
C55 H64B 2.6624 no .
C55 H64C 3.3396 no .
C55 H66A 2.6633 no .
C55 H66B 2.6660 no .
C55 H66C 3.3421 no .
C56 H28A 2.6685 no .
C56 H47C 2.7563 no .
C57 H21 3.2432 no .
C57 H54B 3.1805 no .
C57 H54C 2.6875 no .
C57 H58C 2.5964 no .
C58 H21 3.5531 no .
C58 H75B 2.9856 no .
C58 H85B 3.1142 no .
C59 H46 2.9030 no .
C59 H49A 2.6717 no .
C59 H49B 2.6740 no .
C59 H49C 3.3305 no .
C59 H65A 2.6924 no .
C59 H65B 2.6890 no .
C59 H65C 3.3436 no .
C60 H68A 2.8353 no .
C60 H68B 3.3972 no .
C60 H76A 3.5343 no 2_655
C60 H78A 3.0517 no .
C60 H78B 3.5855 no .
C61 H50 2.7289 no .
C61 H53 2.6994 no .
C62 H31B 2.9161 no .
C62 H47B 3.3463 no .
C62 H52A 3.1712 no .
C63 H75A 3.4038 no .
C63 H75B 2.8637 no .
C63 H85B 3.0948 no .
C64 H33 2.8887 no .
C64 H55A 2.7559 no .
C64 H55B 3.3261 no .
C64 H55C 2.6015 no .
C64 H66A 3.3356 no .
C64 H66B 2.6776 no .
C64 H66C 2.6919 no .
C65 H37 2.5022 no .
C65 H49A 2.6266 no .
C65 H49B 3.3213 no .
C65 H49C 2.6412 no .
C65 H59A 2.7099 no .
C65 H59B 3.3486 no .
C65 H59C 2.6579 no .
C66 H24 2.4592 no .
C66 H55A 2.5916 no .
C66 H55B 2.7508 no .
C66 H55C 3.3327 no .
C66 H64A 2.6640 no .
C66 H64B 3.3399 no .
C66 H64C 2.6946 no .
C67 H68A 3.3819 no .
C67 H68B 2.7782 no .
C67 H76A 2.8757 no 2_655
C67 H78B 3.0788 no .
C68 H54A 2.7290 no .
C68 H70C 2.8156 no .
C69 H54A 2.6090 no .
C69 H54B 3.1500 no .
C69 H54C 3.1713 no .
C69 H70A 3.0978 no .
C69 H70B 3.2989 no .
C69 H70C 2.7089 no .
C69 H76A 3.4231 no 2_655
C69 H78A 2.5606 no .
C69 H78B 2.5684 no .
C69 H78C 3.2826 no .
C70 H68B 2.9120 no .
C70 H76A 3.3944 no 2_655
C70 H78B 3.2190 no .
C71 H28A 3.1648 no .
C71 H47C 3.3379 no .
C72 H70A 2.9143 no 2_655
C72 H75A 2.7745 no .
C72 H75B 3.3846 no .
C72 H85A 3.1861 no .
C73 H40C 3.2159 no .
C73 H42A 3.5032 no .
C74 H58A 2.8058 no .
C74 H58B 2.7891 no .
C74 H58C 3.3123 no .
C74 H70A 3.4034 no 2_655
C74 H76A 3.2317 no .
C74 H76B 3.2170 no .
C74 H76C 2.6958 no .
C74 H85A 2.6096 no .
C74 H85B 2.5967 no .
C74 H85C 3.3200 no .
C75 H58A 3.1493 no .
C75 H58B 3.1735 no .
C75 H76C 2.7708 no .
C76 H70A 3.3868 no 2_655
C76 H75A 2.8821 no .
C76 H85A 3.3706 no .
C78 H54A 3.0794 no .
C78 H70C 3.4000 no .
C79 H53 2.8880 no .
C81 H50 2.4777 no .
C82 H53 2.9116 no .
C83 H21 3.2774 no .
C83 H49A 3.3518 no .
C83 H49B 2.6916 no .
C83 H49C 2.6888 no .
C83 H54B 3.4450 no .
C83 H57 3.2801 no .
C83 H58C 3.3354 no .
C83 H59A 2.6653 no .
C83 H59B 2.6766 no .
C83 H59C 3.3370 no .
C83 H65A 2.7414 no .
C83 H65B 3.3790 no .
C83 H65C 2.7216 no .
C84 H37 3.2632 no .
C84 H46 3.2579 no .
C84 H54B 2.7476 no .
C84 H54C 2.8360 no .
C84 H58C 2.2482 no .
C85 H58B 3.2269 no .
C85 H76C 3.3244 no .
C86 H50 3.1012 no .
C86 H53 3.5530 no .
C87 H50 2.8179 no .
C88 H53 2.4035 no .
H6A H10A 2.1126 no .
H6A H10B 3.4411 no .
H6A H10C 3.4379 no .
H6A H48A 2.8733 no .
H6A H48B 2.3918 no .
H6A H48C 2.3683 no .
H6B H10A 3.5350 no .
H6B H44B 3.1691 no .
H6B H44C 2.4393 no .
H6B H48A 2.3809 no .
H6B H48B 2.8733 no .
H6B H48C 2.3788 no .
H7 H10B 2.9631 no .
H7 H24 2.3276 no .
H7 H28C 2.9430 no .
H10A H48B 3.1096 no .
H10B H48B 3.5141 no .
H10C H32 2.8786 no .
H10C H33 3.5766 no .
H18 H22C 2.9998 no .
H18 H42C 3.0516 no .
H18 H53 2.3211 no .
H21 H37 2.3207 no .
H21 H54B 2.9920 no .
H21 H58C 2.8982 no .
H22A H31A 2.4804 no .
H22B H31A 2.7547 no .
H22B H52B 2.8769 no .
H22C H45 3.0537 no .
H22C H50 3.5978 no .
H22C H53 3.5257 no .
H24 H64C 3.5823 no .
H24 H66A 2.2827 no .
H24 H66B 3.4237 no .
H24 H66C 2.1779 no .
H28A H56A 3.5830 no .
H28A H56B 2.1883 no .
H28A H71A 2.6959 no .
H28B H32 2.9019 no .
H28B H56B 3.3053 no .
H28C H71A 3.4592 no .
H31A H52A 2.8552 no .
H31A H52B 2.3668 no .
H31A H52C 2.3464 no .
H31B H52A 2.3639 no .
H31B H52B 2.8553 no .
H31B H52C 2.3494 no .
H31B H62A 3.4394 no .
H31B H62C 2.2935 no .
H32 H33 2.3181 no .
H33 H55B 3.1591 no .
H33 H55C 2.3681 no .
H33 H64B 2.3221 no .
H33 H64C 3.3302 no .
H37 H54B 3.5467 no .
H37 H59A 3.5910 no .
H37 H65A 2.2280 no .
H37 H65B 3.4683 no .
H37 H65C 2.3210 no .
H40A H73B 3.3967 no .
H40B H43A 3.4337 no .
H40B H44B 3.1290 no .
H40C H43A 2.3111 no .
H40C H73B 2.7066 no .
H42A H43B 2.7192 no .
H42A H73A 2.9337 no .
H42B H43B 2.5563 no .
H42C H45 2.8980 no .
H43A H73A 2.8576 no .
H43A H73B 2.3683 no .
H43A H73C 2.3508 no .
H43B H73A 2.3675 no .
H43B H73B 2.8577 no .
H43B H73C 2.3519 no .
H44B H48A 2.7200 no .
H44C H48A 3.2735 no .
H45 H50 2.3265 no .
H46 H49B 2.2850 no .
H46 H49C 3.2723 no .
H46 H54C 3.5965 no .
H46 H57 2.3206 no .
H46 H59A 3.3451 no .
H46 H59B 2.3510 no .
H47B H56A 3.3586 no .
H47B H62B 2.8758 no .
H47C H56A 2.2183 no .
H47C H71B 2.9075 no .
H49A H59A 3.5678 no .
H49A H59B 2.9509 no .
H49A H59C 2.4858 no .
H49A H65A 3.5245 no .
H49A H65B 2.4154 no .
H49A H65C 2.9133 no .
H49B H59A 3.5678 no .
H49B H59B 2.4842 no .
H49B H59C 2.9603 no .
H49B H65B 3.5290 no .
H49B H65C 3.5489 no .
H49C H59B 3.5608 no .
H49C H59C 3.5626 no .
H49C H65A 3.5438 no .
H49C H65B 2.9100 no .
H49C H65C 2.4493 no .
H52A H62B 3.2964 no .
H52A H62C 2.6342 no .
H54A H68A 2.3072 no .
H54A H78A 2.5267 no .
H54B H68A 3.4007 no .
H54C H57 2.8778 no .
H54C H78A 3.3046 no .
H55A H64A 2.5790 no .
H55A H64B 3.0627 no .
H55A H66A 2.8245 no .
H55A H66B 2.3977 no .
H55A H66C 3.5093 no .
H55B H64A 3.5922 no .
H55B H64B 3.5105 no .
H55B H66A 2.5654 no .
H55B H66B 3.0640 no .
H55C H64A 2.8445 no .
H55C H64B 2.4042 no .
H55C H64C 3.5157 no .
H55C H66A 3.5899 no .
H55C H66B 3.5160 no .
H56A H71A 2.8515 no .
H56A H71B 2.3606 no .
H56A H71C 2.3452 no .
H56B H71A 2.3597 no .
H56B H71B 2.8514 no .
H56B H71C 2.3459 no .
H57 H58C 3.0708 no .
H58A H75B 2.6452 no .
H58A H85B 3.4008 no .
H58B H75B 2.9958 no .
H58B H85B 2.4864 no .
H59A H65A 2.5349 no .
H59A H65B 3.0076 no .
H59A H65C 3.5954 no .
H59B H65A 3.5983 no .
H59B H65B 3.5708 no .
H59C H65A 2.9359 no .
H59C H65B 2.4753 no .
H59C H65C 3.5548 no .
H64A H66A 3.5551 no .
H64A H66B 2.4766 no .
H64A H66C 2.9568 no .
H64B H66B 3.5654 no .
H64B H66C 3.5909 no .
H64C H66A 3.5850 no .
H64C H66B 2.9809 no .
H64C H66C 2.5249 no .
H68A H78A 2.3139 no .
H68A H78B 2.8139 no .
H68A H78C 2.3117 no .
H68B H70A 3.4542 no .
H68B H70C 2.2585 no .
H68B H78A 2.8140 no .
H68B H78B 2.3087 no .
H68B H78C 2.3169 no .
H70A H76A 2.9113 no 2_655
H70A H78B 3.0970 no .
H70C H78B 2.9675 no .
H75A H76A 3.4053 no .
H75A H76C 2.2231 no .
H75A H85A 2.3130 no .
H75A H85B 2.8183 no .
H75A H85C 2.3226 no .
H75B H85A 2.8182 no .
H75B H85B 2.3215 no .
H75B H85C 2.3136 no .
H76B H85A 3.5426 no .
H76C H85A 2.8791 no .
N1 H66A 3.2307 no 7_556
N1 H66B 3.5447 no 7_556
N1 H66C 3.5419 no 7_556
N2 H64B 2.9762 no 7_566
N3 H59B 3.0813 no 1_565
N77 H65A 3.2898 no .
N77 H65B 3.4363 no .
N77 H65C 3.0969 no .
C1 H65C 3.5660 no .
C6 H47C 3.4758 no 4_565
C6 H49C 3.1849 no 4_565
C6 H55C 2.8567 no 7_566
C7 H7 3.3220 no 7_556
C7 H24 3.0893 no 7_556
C7 H28C 3.4812 no 7_556
C7 H52A 3.3758 no 4_565
C7 H52C 3.3034 no 4_565
C8 H37 3.5648 no .
C8 H65A 3.4246 no .
C8 H65C 3.1016 no .
C9 H33 3.4454 no 7_566
C9 H52B 3.4772 no 4_565
C9 H64B 3.0523 no 7_566
C10 H32 3.2515 no 7_566
C10 H33 2.8313 no 7_566
C10 H47C 3.1057 no 4_565
C10 H52A 3.3667 no 4_565
C10 H52B 3.3626 no 4_565
C10 H56A 3.1310 no 4_565
C12 H66A 3.1167 no 7_556
C12 H66C 3.4989 no 7_556
C12 H71C 3.2542 no 6_555
C13 H46 3.5526 no 1_565
C13 H48B 3.4290 no 4_564
C13 H59B 3.1162 no 1_565
C16 H46 2.8705 no 1_565
C16 H48B 3.1263 no 4_564
C16 H49B 3.4821 no 1_565
C16 H59B 3.2649 no 1_565
C17 H24 3.2888 no 7_556
C17 H66A 3.4289 no 7_556
C17 H66C 3.1738 no 7_556
C17 H71C 2.8717 no 6_555
C18 H21 3.3096 no .
C18 H37 3.1685 no .
C18 H48A 3.4417 no 4_564
C18 H48C 3.3173 no 4_564
C18 H54B 3.3313 no .
C19 H55C 3.1325 no 7_566
C19 H64B 3.1432 no 7_566
C20 H33 2.7750 no 7_566
C20 H52B 3.1748 no 4_565
C20 H55C 3.4802 no 7_566
C20 H64B 3.2796 no 7_566
C21 H18 3.2340 no .
C21 H53 3.2415 no .
C21 H75A 3.5944 no 3_656
C22 H40C 3.1912 no 4_564
C22 H43A 3.1861 no 4_564
C22 H46 2.8740 no 1_565
C22 H48A 3.3942 no 4_564
C22 H48B 3.3121 no 4_564
C22 H57 3.4314 no 1_565
C24 H7 2.9678 no 7_556
C24 H28C 3.2372 no 7_556
C26 H49B 3.4328 no 1_565
C26 H59B 3.1810 no 1_565
C27 H33 3.1256 no 7_566
C27 H55C 2.7871 no 7_566
C27 H64B 3.3303 no 7_566
C28 H24 3.1909 no 7_556
C28 H31B 3.5164 no 6_545
C28 H52A 3.5202 no 6_545
C28 H62C 3.1464 no 6_545
C28 H71B 3.5838 no 6_555
C28 H71C 3.0931 no 6_555
C29 H46 3.2808 no 1_565
C29 H48B 3.5293 no 4_564
C29 H49B 2.8920 no 1_565
C29 H59B 3.3097 no 1_565
C30 H66C 3.0300 no 7_556
C30 H71C 3.2888 no 6_555
C31 H49B 2.8266 no 1_565
C31 H55B 3.3277 no 6_555
C32 H10C 3.0513 no 7_566
C32 H32 3.4731 no 7_566
C33 H10A 3.5866 no 7_566
C33 H10C 3.0538 no 7_566
C33 H32 3.3950 no 7_566
C34 H53 3.5489 no .
C35 H65A 2.9163 no .
C36 H65A 2.9720 no .
C36 H65B 3.3812 no .
C36 H65C 3.4390 no .
C37 H18 2.9264 no .
C37 H42A 3.4033 no .
C38 H66A 3.5515 no 7_556
C38 H66B 3.4406 no 7_556
C38 H66C 3.2503 no 7_556
C39 H37 3.1340 no .
C39 H65A 3.1876 no .
C39 H65C 3.4792 no .
C40 H22B 3.1473 no 4_565
C40 H31A 3.5942 no 4_565
C40 H52B 3.1058 no 4_565
C40 H52C 3.5974 no 4_565
C40 H66A 3.5387 no 7_556
C42 H37 3.1958 no .
C42 H68B 3.4625 no 4_565
C42 H76C 3.5573 no 3_656
C43 H65A 3.5018 no .
C43 H76C 3.5000 no 3_656
C44 H54A 3.1828 no 4_565
C44 H55C 3.5251 no 7_566
C44 H59A 3.5003 no 1_565
C44 H59C 3.4726 no 1_565
C44 H68A 3.2205 no 4_565
C44 H78A 3.2346 no 4_565
C44 H78C 3.2545 no 4_565
C45 H46 3.4920 no 1_565
C45 H57 3.3736 no 1_565
C45 H58B 3.3242 no 1_565
C45 H78C 3.4358 no 4_565
C46 H22A 2.9717 no 1_545
C46 H45 3.2765 no 1_545
C47 H6A 3.3754 no 4_564
C47 H10A 3.0916 no 4_564
C47 H48B 3.1023 no 4_564
C47 H48C 3.4776 no 4_564
C47 H65B 3.5848 no .
C47 H65C 3.4538 no .
C48 H18 3.1227 no 4_565
C48 H22B 3.2141 no 4_565
C48 H47A 3.5229 no 4_565
C48 H47B 3.2979 no 4_565
C48 H47C 3.5069 no 4_565
C48 H49C 3.2304 no 4_565
C48 H54A 3.4961 no 4_565
C48 H54B 3.4528 no 4_565
C49 H31B 3.1703 no 1_545
C49 H47A 3.4134 no .
C49 H48C 3.4508 no 4_564
C50 H57 3.1395 no 1_565
C50 H58B 3.1237 no 1_565
C50 H85B 3.5931 no 1_565
C51 H50 3.4683 no 1_545
C51 H75B 3.5626 no 3_656
C52 H7 2.9985 no 4_564
C52 H10B 2.9888 no 4_564
C52 H28C 3.4840 no 6_555
C52 H40B 3.3451 no 4_564
C52 H40C 3.5610 no 4_564
C52 H55B 3.3123 no 6_555
C53 H21 3.1136 no .
C53 H54B 3.1709 no .
C54 H6B 3.5592 no 4_564
C54 H44C 3.5780 no 4_564
C54 H48A 3.4371 no 4_564
C54 H53 3.0691 no .
C54 H73C 3.4380 no 4_554
C55 H6B 3.2132 no 7_566
C55 H40A 3.4867 no 7_556
C55 H44C 3.4918 no 7_566
C55 H52C 3.4905 no 6_545
C56 H10A 3.5858 no 4_564
C56 H62C 3.5401 no 6_545
C56 H64C 3.5230 no 4_564
C56 H66C 3.5992 no 7_556
C57 H22A 3.1922 no 1_545
C57 H45 3.3947 no 1_545
C57 H50 3.3445 no 1_545
C58 H45 3.5032 no 1_545
C58 H50 2.9729 no 1_545
C58 H70A 3.3538 no 4_555
C58 H75A 3.3435 no 3_656
C58 H75B 3.4339 no 3_656
C58 H78B 3.0590 no 4_555
C59 H44A 3.1339 no 1_545
C59 H44C 3.4921 no 1_545
C59 H64A 3.3025 no 7_556
C59 H78A 3.4628 no 4_555
C59 H78C 3.3827 no 4_555
C60 H53 3.0233 no .
C60 H73C 3.3644 no 4_554
C62 H28A 3.1251 no 6_555
C62 H56B 3.1630 no 6_555
C62 H64A 3.2063 no 7_566
C62 H64C 3.3743 no 7_566
C62 H71A 3.4622 no 6_555
C62 H71C 3.4677 no 6_555
C63 H50 2.9945 no 1_545
C63 H75B 3.1556 no 3_656
C64 H59C 3.2894 no 7_556
C64 H62A 2.6344 no 7_566
C65 H47A 2.9980 no .
C65 H66B 3.2428 no 7_556
C65 H73B 3.5187 no .
C66 H40A 3.1442 no 7_556
C66 H65B 3.2377 no 7_556
C66 H71B 3.4983 no 7_556
C68 H42B 3.4696 no 4_564
C68 H44B 3.2745 no 4_564
C69 H53 3.4954 no .
C70 H58A 3.4729 no 4_554
C70 H75B 3.1760 no 4_554
C71 H28B 3.2018 no 6_545
C71 H62B 3.2112 no 6_545
C71 H62C 3.5770 no 6_545
C71 H66C 3.0497 no 7_556
C73 H54C 3.5435 no 4_555
C73 H65A 3.0052 no .
C73 H76A 3.3326 no 3_656
C73 H76C 3.3420 no 3_656
C73 H78A 3.3578 no 4_555
C74 H50 3.5434 no 1_545
C74 H58A 3.3225 no 3_656
C74 H75B 3.4175 no 3_656
C75 H58A 3.0473 no 3_656
C75 H70A 3.4653 no 4_555
C76 H43B 3.2799 no 3_656
C76 H73A 3.4313 no 3_656
C76 H73C 3.3071 no 3_656
C78 H44A 3.4361 no 4_564
C78 H44B 3.3411 no 4_564
C78 H44C 3.4015 no 4_564
C78 H45 3.3670 no 4_564
C78 H58B 3.5071 no 4_554
C78 H59A 2.9814 no 4_554
C79 H70B 2.7124 no 2_655
C79 H70C 3.4514 no 2_655
C79 H85C 3.3970 no 3_656
C81 H76B 3.5031 no 1_565
C81 H76B 3.3312 no 2_665
C81 H85A 3.3210 no 1_565
C82 H43B 3.1514 no 4_564
C82 H68A 3.5131 no .
C82 H68B 3.3437 no .
C82 H76B 3.4774 no 2_665
C85 H70C 3.5845 no 4_555
C86 H70B 3.3906 no 2_655
C86 H85A 2.9981 no 1_565
C86 H85B 3.5194 no 1_565
C86 H85C 3.2935 no 3_656
C87 H43B 3.3906 no 4_564
C87 H76B 2.6147 no 2_665
C88 H68B 3.5338 no .
C88 H70B 3.4232 no 2_655
H6A C47 3.3754 no 4_565
H6A H33 3.2542 no 7_566
H6A H47A 3.4165 no 4_565
H6A H47B 3.4940 no 4_565
H6A H47C 2.7213 no 4_565
H6A H49C 2.7747 no 4_565
H6A H55C 2.9211 no 7_566
H6B C54 3.5592 no 4_565
H6B C55 3.2132 no 7_566
H6B H49C 3.0816 no 4_565
H6B H54A 3.0568 no 4_565
H6B H54B 3.5784 no 4_565
H6B H54C 3.4826 no 4_565
H6B H55A 3.3791 no 7_566
H6B H55B 3.4214 no 7_566
H6B H55C 2.4255 no 7_566
H7 C7 3.3220 no 7_556
H7 C24 2.9678 no 7_556
H7 C52 2.9985 no 4_565
H7 H7 3.2021 no 7_556
H7 H24 2.5653 no 7_556
H7 H28C 2.9845 no 7_556
H7 H52A 2.8452 no 4_565
H7 H52B 3.2494 no 4_565
H7 H52C 2.4542 no 4_565
H7 H66A 3.0702 no 7_556
H10A C33 3.5866 no 7_566
H10A C47 3.0916 no 4_565
H10A C56 3.5858 no 4_565
H10A H32 3.2373 no 7_566
H10A H33 2.8710 no 7_566
H10A H47B 3.1423 no 4_565
H10A H47C 2.2478 no 4_565
H10A H56A 2.6207 no 4_565
H10B C52 2.9888 no 4_565
H10B H47B 3.4627 no 4_565
H10B H47C 3.1797 no 4_565
H10B H52A 2.4431 no 4_565
H10B H52B 2.7356 no 4_565
H10B H52C 3.4002 no 4_565
H10B H56A 3.1565 no 4_565
H10C C32 3.0513 no 7_566
H10C C33 3.0538 no 7_566
H10C H32 2.4505 no 7_566
H10C H33 2.4522 no 7_566
H10C H56A 3.1133 no 4_565
H18 C21 3.2340 no .
H18 C37 2.9264 no .
H18 C48 3.1227 no 4_564
H18 H21 3.1179 no .
H18 H37 2.5642 no .
H18 H48A 2.9818 no 4_564
H18 H48B 3.4110 no 4_564
H18 H48C 2.5293 no 4_564
H18 H54B 2.7970 no .
H18 H65C 3.0728 no .
H21 C18 3.3096 no .
H21 C53 3.1136 no .
H21 H18 3.1179 no .
H21 H42A 3.1383 no .
H21 H42C 3.5687 no .
H21 H53 2.7754 no .
H21 H75A 3.0183 no 3_656
H21 H75B 3.5138 no 3_656
H22A C46 2.9717 no 1_565
H22A C57 3.1922 no 1_565
H22A H40C 2.9927 no 4_564
H22A H43A 2.8846 no 4_564
H22A H46 2.2628 no 1_565
H22A H49B 3.5232 no 1_565
H22A H57 2.7249 no 1_565
H22B C40 3.1473 no 4_564
H22B C48 3.2141 no 4_564
H22B H40B 2.9244 no 4_564
H22B H40C 2.5197 no 4_564
H22B H43A 2.8958 no 4_564
H22B H48A 2.7537 no 4_564
H22B H48B 2.7923 no 4_564
H22C H43A 3.2541 no 4_564
H22C H46 3.1755 no 1_565
H22C H48A 3.3227 no 4_564
H22C H48B 3.5390 no 4_564
H22C H57 3.2800 no 1_565
H24 C7 3.0893 no 7_556
H24 C17 3.2888 no 7_556
H24 C28 3.1909 no 7_556
H24 H7 2.5653 no 7_556
H24 H28A 3.5000 no 7_556
H24 H28C 2.4767 no 7_556
H24 H71A 3.4043 no 7_556
H28A C62 3.1251 no 6_545
H28A H24 3.5000 no 7_556
H28A H31B 3.0581 no 6_545
H28A H52A 3.0726 no 6_545
H28A H62A 3.4922 no 6_545
H28A H62B 3.3775 no 6_545
H28A H62C 2.2143 no 6_545
H28A H71B 3.5503 no 6_555
H28A H71C 3.4227 no 6_555
H28B C71 3.2018 no 6_555
H28B H31B 3.3993 no 6_545
H28B H62C 3.4634 no 6_545
H28B H71B 2.9681 no 6_555
H28B H71C 2.5590 no 6_555
H28C C7 3.4812 no 7_556
H28C C24 3.2372 no 7_556
H28C C52 3.4840 no 6_545
H28C H7 2.9845 no 7_556
H28C H24 2.4767 no 7_556
H28C H31B 3.5301 no 6_545
H28C H52A 3.0887 no 6_545
H28C H52C 3.0758 no 6_545
H28C H62C 3.4918 no 6_545
H31A C40 3.5942 no 4_564
H31A H40C 2.9295 no 4_564
H31A H46 3.3455 no 1_565
H31A H49B 2.7169 no 1_565
H31A H55B 2.8798 no 6_555
H31B C28 3.5164 no 6_555
H31B C49 3.1703 no 1_565
H31B H28A 3.0581 no 6_555
H31B H28B 3.3993 no 6_555
H31B H28C 3.5301 no 6_555
H31B H49A 3.1240 no 1_565
H31B H49B 2.4517 no 1_565
H31B H49C 3.5348 no 1_565
H31B H55B 3.2624 no 6_555
H32 C10 3.2515 no 7_566
H32 C32 3.4731 no 7_566
H32 C33 3.3950 no 7_566
H32 H10A 3.2373 no 7_566
H32 H10C 2.4505 no 7_566
H32 H32 3.3510 no 7_566
H32 H33 3.2202 no 7_566
H32 H56A 3.4238 no 6_555
H32 H64B 3.4805 no 7_566
H32 H71C 3.1968 no 6_555
H33 C9 3.4454 no 7_566
H33 C10 2.8313 no 7_566
H33 C20 2.7750 no 7_566
H33 C27 3.1256 no 7_566
H33 H6A 3.2542 no 7_566
H33 H10A 2.8710 no 7_566
H33 H10C 2.4522 no 7_566
H33 H32 3.2202 no 7_566
H37 C8 3.5648 no .
H37 C18 3.1685 no .
H37 C39 3.1340 no .
H37 C42 3.1958 no .
H37 H18 2.5642 no .
H37 H42A 2.6911 no .
H37 H42C 3.3202 no .
H37 H73A 3.1625 no .
H40A C55 3.4867 no 7_556
H40A C66 3.1442 no 7_556
H40A H52B 3.2360 no 4_565
H40A H52C 3.2867 no 4_565
H40A H55A 3.0404 no 7_556
H40A H55B 3.1776 no 7_556
H40A H65A 3.4080 no .
H40A H65B 3.0122 no .
H40A H66A 2.6095 no 7_556
H40A H66B 2.8319 no 7_556
H40B C52 3.3451 no 4_565
H40B H22B 2.9244 no 4_565
H40B H52B 2.5550 no 4_565
H40B H52C 3.3707 no 4_565
H40C C22 3.1912 no 4_565
H40C C52 3.5610 no 4_565
H40C H22A 2.9927 no 4_565
H40C H22B 2.5197 no 4_565
H40C H31A 2.9295 no 4_565
H40C H52B 3.0424 no 4_565
H40C H52C 3.5466 no 4_565
H40C H55A 3.5806 no 7_556
H42A C37 3.4033 no .
H42A H21 3.1383 no .
H42A H37 2.6911 no .
H42A H75A 2.8710 no 3_656
H42A H76C 2.8368 no 3_656
H42A H85A 3.3706 no 3_656
H42A H85C 3.4495 no 3_656
H42B C68 3.4696 no 4_565
H42B H68A 3.5171 no 4_565
H42B H68B 2.6506 no 4_565
H42B H76C 3.4115 no 3_656
H42B H85A 3.3525 no 3_656
H42C H21 3.5687 no .
H42C H37 3.3202 no .
H42C H85C 3.5834 no 3_656
H43A C22 3.1861 no 4_565
H43A H22A 2.8846 no 4_565
H43A H22B 2.8958 no 4_565
H43A H22C 3.2541 no 4_565
H43B C76 3.2799 no 3_656
H43B C82 3.1514 no 4_565
H43B C87 3.3906 no 4_565
H43B H76A 3.4446 no 3_656
H43B H76B 3.0857 no 3_656
H43B H76C 2.7994 no 3_656
H44A C59 3.1339 no 1_565
H44A C78 3.4361 no 4_565
H44A H59A 3.0072 no 1_565
H44A H59B 2.9133 no 1_565
H44A H59C 2.9463 no 1_565
H44A H68A 3.4628 no 4_565
H44A H78A 3.2208 no 4_565
H44A H78C 2.8674 no 4_565
H44B C68 3.2745 no 4_565
H44B C78 3.3411 no 4_565
H44B H54A 2.7985 no 4_565
H44B H68A 2.4748 no 4_565
H44B H78A 3.1508 no 4_565
H44B H78C 3.0836 no 4_565
H44C C54 3.5780 no 4_565
H44C C55 3.4918 no 7_566
H44C C59 3.4921 no 1_565
H44C C78 3.4015 no 4_565
H44C H54A 2.6762 no 4_565
H44C H55A 3.0929 no 7_566
H44C H55C 2.9767 no 7_566
H44C H59A 3.0900 no 1_565
H44C H59C 3.1522 no 1_565
H44C H68A 3.2932 no 4_565
H44C H78A 2.8012 no 4_565
H44C H78C 3.2764 no 4_565
H45 C46 3.2765 no 1_565
H45 C57 3.3947 no 1_565
H45 C58 3.5032 no 1_565
H45 C78 3.3670 no 4_565
H45 H46 3.0579 no 1_565
H45 H57 3.2668 no 1_565
H45 H58B 2.8573 no 1_565
H45 H58C 3.2642 no 1_565
H45 H59B 3.4564 no 1_565
H45 H78B 3.2912 no 4_565
H45 H78C 2.6073 no 4_565
H46 C13 3.5526 no 1_545
H46 C16 2.8705 no 1_545
H46 C22 2.8740 no 1_545
H46 C29 3.2808 no 1_545
H46 C45 3.4920 no 1_545
H46 H22A 2.2628 no 1_545
H46 H22C 3.1755 no 1_545
H46 H31A 3.3455 no 1_545
H46 H45 3.0579 no 1_545
H47A C48 3.5229 no 4_564
H47A C49 3.4134 no .
H47A C65 2.9980 no .
H47A H6A 3.4165 no 4_564
H47A H48B 3.1850 no 4_564
H47A H48C 3.1020 no 4_564
H47A H49A 3.1008 no .
H47A H49C 2.9859 no .
H47A H65B 2.6449 no .
H47A H65C 2.5072 no .
H47A H66B 3.2375 no 7_556
H47B C48 3.2979 no 4_564
H47B H6A 3.4940 no 4_564
H47B H10A 3.1423 no 4_564
H47B H10B 3.4627 no 4_564
H47B H48B 2.5638 no 4_564
H47B H48C 3.2861 no 4_564
H47C C6 3.4758 no 4_564
H47C C10 3.1057 no 4_564
H47C C48 3.5069 no 4_564
H47C H6A 2.7213 no 4_564
H47C H10A 2.2478 no 4_564
H47C H10B 3.1797 no 4_564
H47C H48B 3.0685 no 4_564
H47C H48C 3.4786 no 4_564
H47C H49C 3.5031 no .
H48A C18 3.4417 no 4_565
H48A C22 3.3942 no 4_565
H48A C54 3.4371 no 4_565
H48A H18 2.9818 no 4_565
H48A H22B 2.7537 no 4_565
H48A H22C 3.3227 no 4_565
H48A H54A 2.9180 no 4_565
H48A H54B 3.0652 no 4_565
H48B C13 3.4290 no 4_565
H48B C16 3.1263 no 4_565
H48B C22 3.3121 no 4_565
H48B C29 3.5293 no 4_565
H48B C47 3.1023 no 4_565
H48B H18 3.4110 no 4_565
H48B H22B 2.7923 no 4_565
H48B H22C 3.5390 no 4_565
H48B H47A 3.1850 no 4_565
H48B H47B 2.5638 no 4_565
H48B H47C 3.0685 no 4_565
H48B H52B 3.0608 no 4_565
H48C C18 3.3173 no 4_565
H48C C47 3.4776 no 4_565
H48C C49 3.4508 no 4_565
H48C H18 2.5293 no 4_565
H48C H47A 3.1020 no 4_565
H48C H47B 3.2861 no 4_565
H48C H47C 3.4786 no 4_565
H48C H49C 2.5073 no 4_565
H48C H54A 3.4842 no 4_565
H48C H54B 3.0256 no 4_565
H48C H65C 2.9286 no 4_565
H49A H31B 3.1240 no 1_545
H49A H47A 3.1008 no .
H49A H64A 3.1535 no 7_556
H49A H66B 3.1699 no 7_556
H49A H71B 3.5834 no .
H49B C16 3.4821 no 1_545
H49B C26 3.4328 no 1_545
H49B C29 2.8920 no 1_545
H49B C31 2.8266 no 1_545
H49B H22A 3.5232 no 1_545
H49B H31A 2.7169 no 1_545
H49B H31B 2.4517 no 1_545
H49C C6 3.1849 no 4_564
H49C C48 3.2304 no 4_564
H49C H6A 2.7747 no 4_564
H49C H6B 3.0816 no 4_564
H49C H31B 3.5348 no 1_545
H49C H47A 2.9859 no .
H49C H47C 3.5031 no .
H49C H48C 2.5073 no 4_564
H50 C51 3.4683 no 1_565
H50 C57 3.3445 no 1_565
H50 C58 2.9729 no 1_565
H50 C63 2.9945 no 1_565
H50 C74 3.5434 no 1_565
H50 H57 2.8488 no 1_565
H50 H58B 2.4412 no 1_565
H50 H58C 3.1140 no 1_565
H50 H85B 3.0464 no 1_565
H52A C7 3.3758 no 4_564
H52A C10 3.3667 no 4_564
H52A C28 3.5202 no 6_555
H52A H7 2.8452 no 4_564
H52A H10B 2.4431 no 4_564
H52A H28A 3.0726 no 6_555
H52A H28C 3.0887 no 6_555
H52B C9 3.4772 no 4_564
H52B C10 3.3626 no 4_564
H52B C20 3.1748 no 4_564
H52B C40 3.1058 no 4_564
H52B H7 3.2494 no 4_564
H52B H10B 2.7356 no 4_564
H52B H40A 3.2360 no 4_564
H52B H40B 2.5550 no 4_564
H52B H40C 3.0424 no 4_564
H52B H48B 3.0608 no 4_564
H52C C7 3.3034 no 4_564
H52C C40 3.5974 no 4_564
H52C C55 3.4905 no 6_555
H52C H7 2.4542 no 4_564
H52C H10B 3.4002 no 4_564
H52C H28C 3.0758 no 6_555
H52C H40A 3.2867 no 4_564
H52C H40B 3.3707 no 4_564
H52C H40C 3.5466 no 4_564
H52C H55B 2.5663 no 6_555
H52C H66A 3.0361 no 6_555
H53 C21 3.2415 no .
H53 C34 3.5489 no .
H53 C54 3.0691 no .
H53 C60 3.0233 no .
H53 C69 3.4954 no .
H53 H21 2.7754 no .
H53 H54A 3.3542 no .
H53 H54B 2.4612 no .
H54A C44 3.1828 no 4_564
H54A C48 3.4961 no 4_564
H54A H6B 3.0568 no 4_564
H54A H44B 2.7985 no 4_564
H54A H44C 2.6762 no 4_564
H54A H48A 2.9180 no 4_564
H54A H48C 3.4842 no 4_564
H54A H53 3.3542 no .
H54B C18 3.3313 no .
H54B C48 3.4528 no 4_564
H54B C53 3.1709 no .
H54B H6B 3.5784 no 4_564
H54B H18 2.7970 no .
H54B H48A 3.0652 no 4_564
H54B H48C 3.0256 no 4_564
H54B H53 2.4612 no .
H54C C73 3.5435 no 4_554
H54C H6B 3.4826 no 4_564
H54C H73B 3.3808 no 4_554
H54C H73C 2.8238 no 4_554
H55A H6B 3.3791 no 7_566
H55A H40A 3.0404 no 7_556
H55A H40C 3.5806 no 7_556
H55A H44C 3.0929 no 7_566
H55A H59C 2.8965 no 7_556
H55A H65B 3.2117 no 7_556
H55A H73B 3.4734 no 7_556
H55B C31 3.3277 no 6_545
H55B C52 3.3123 no 6_545
H55B H6B 3.4214 no 7_566
H55B H31A 2.8798 no 6_545
H55B H31B 3.2624 no 6_545
H55B H40A 3.1776 no 7_556
H55B H52C 2.5663 no 6_545
H55C C6 2.8567 no 7_566
H55C C19 3.1325 no 7_566
H55C C20 3.4802 no 7_566
H55C C27 2.7871 no 7_566
H55C C44 3.5251 no 7_566
H55C H6A 2.9211 no 7_566
H55C H6B 2.4255 no 7_566
H55C H44C 2.9767 no 7_566
H56A C10 3.1310 no 4_564
H56A H10A 2.6207 no 4_564
H56A H10B 3.1565 no 4_564
H56A H10C 3.1133 no 4_564
H56A H32 3.4238 no 6_545
H56A H64C 3.4256 no 4_564
H56B C62 3.1630 no 6_545
H56B H62A 3.0536 no 6_545
H56B H62B 3.1460 no 6_545
H56B H62C 2.7642 no 6_545
H56B H64C 2.7366 no 4_564
H56B H71A 3.5332 no 6_555
H56B H71B 3.5600 no 6_555
H56B H71C 3.5747 no 6_555
H57 C22 3.4314 no 1_545
H57 C45 3.3736 no 1_545
H57 C50 3.1395 no 1_545
H57 H22A 2.7249 no 1_545
H57 H22C 3.2800 no 1_545
H57 H45 3.2668 no 1_545
H57 H50 2.8488 no 1_545
H57 H73C 3.4195 no 4_554
H58A C70 3.4729 no 4_555
H58A C74 3.3225 no 3_656
H58A C75 3.0473 no 3_656
H58A H70A 2.6563 no 4_555
H58A H70C 3.4863 no 4_555
H58A H75A 2.6314 no 3_656
H58A H75B 2.8970 no 3_656
H58A H78B 2.9244 no 4_555
H58B C45 3.3242 no 1_545
H58B C50 3.1237 no 1_545
H58B C78 3.5071 no 4_555
H58B H45 2.8573 no 1_545
H58B H50 2.4412 no 1_545
H58B H70A 3.1840 no 4_555
H58B H70C 3.2401 no 4_555
H58B H78B 2.7093 no 4_555
H58B H78C 3.5180 no 4_555
H58C H45 3.2642 no 1_545
H58C H50 3.1140 no 1_545
H58C H75A 3.4049 no 3_656
H58C H78B 3.0285 no 4_555
H59A C44 3.5003 no 1_545
H59A C78 2.9814 no 4_555
H59A H44A 3.0072 no 1_545
H59A H44C 3.0900 no 1_545
H59A H73A 3.3093 no .
H59A H73B 3.2558 no .
H59A H78A 2.5389 no 4_555
H59A H78B 3.2454 no 4_555
H59A H78C 2.7109 no 4_555
H59B N3 3.0813 no 1_545
H59B C13 3.1162 no 1_545
H59B C16 3.2649 no 1_545
H59B C26 3.1810 no 1_545
H59B C29 3.3097 no 1_545
H59B H44A 2.9133 no 1_545
H59B H45 3.4564 no 1_545
H59B H78C 3.1772 no 4_555
H59C C44 3.4726 no 1_545
H59C C64 3.2894 no 7_556
H59C H44A 2.9463 no 1_545
H59C H44C 3.1522 no 1_545
H59C H55A 2.8965 no 7_556
H59C H62A 3.3705 no 1_545
H59C H64A 2.3470 no 7_556
H59C H66B 3.1927 no 7_556
H62A C64 2.6344 no 7_566
H62A H28A 3.4922 no 6_555
H62A H56B 3.0536 no 6_555
H62A H59C 3.3705 no 1_565
H62A H64A 2.2568 no 7_566
H62A H64B 2.6886 no 7_566
H62A H64C 2.5272 no 7_566
H62B C71 3.2112 no 6_555
H62B H28A 3.3775 no 6_555
H62B H56B 3.1460 no 6_555
H62B H71A 2.9115 no 6_555
H62B H71C 2.7785 no 6_555
H62C C28 3.1464 no 6_555
H62C C56 3.5401 no 6_555
H62C C71 3.5770 no 6_555
H62C H28A 2.2143 no 6_555
H62C H28B 3.4634 no 6_555
H62C H28C 3.4918 no 6_555
H62C H56B 2.7642 no 6_555
H62C H64A 3.5391 no 7_566
H62C H64C 3.4904 no 7_566
H62C H71A 3.1463 no 6_555
H62C H71C 3.5306 no 6_555
H64A C59 3.3025 no 7_556
H64A C62 3.2063 no 7_566
H64A H49A 3.1535 no 7_556
H64A H59C 2.3470 no 7_556
H64A H62A 2.2568 no 7_566
H64A H62C 3.5391 no 7_566
H64A H65B 3.5395 no 7_556
H64B N2 2.9762 no 7_566
H64B C9 3.0523 no 7_566
H64B C19 3.1432 no 7_566
H64B C20 3.2796 no 7_566
H64B C27 3.3303 no 7_566
H64B H32 3.4805 no 7_566
H64B H62A 2.6886 no 7_566
H64C C56 3.5230 no 4_565
H64C C62 3.3743 no 7_566
H64C H56A 3.4256 no 4_565
H64C H56B 2.7366 no 4_565
H64C H62A 2.5272 no 7_566
H64C H62C 3.4904 no 7_566
H64C H71A 3.5808 no 7_556
H64C H71B 3.4570 no 7_556
H65A N77 3.2898 no .
H65A C8 3.4246 no .
H65A C35 2.9163 no .
H65A C36 2.9720 no .
H65A C39 3.1876 no .
H65A C43 3.5018 no .
H65A C73 3.0052 no .
H65A H40A 3.4080 no .
H65A H73A 2.6617 no .
H65A H73B 2.6421 no .
H65B N77 3.4363 no .
H65B C36 3.3812 no .
H65B C47 3.5848 no .
H65B C66 3.2377 no 7_556
H65B H40A 3.0122 no .
H65B H47A 2.6449 no .
H65B H55A 3.2117 no 7_556
H65B H64A 3.5395 no 7_556
H65B H66A 3.5915 no 7_556
H65B H66B 2.2661 no 7_556
H65C N77 3.0969 no .
H65C C1 3.5660 no .
H65C C8 3.1016 no .
H65C C36 3.4390 no .
H65C C39 3.4792 no .
H65C C47 3.4538 no .
H65C H18 3.0728 no .
H65C H47A 2.5072 no .
H65C H48C 2.9286 no 4_564
H66A N1 3.2307 no 7_556
H66A C12 3.1167 no 7_556
H66A C17 3.4289 no 7_556
H66A C38 3.5515 no 7_556
H66A C40 3.5387 no 7_556
H66A H7 3.0702 no 7_556
H66A H40A 2.6095 no 7_556
H66A H52C 3.0361 no 6_545
H66A H65B 3.5915 no 7_556
H66B N1 3.5447 no 7_556
H66B C38 3.4406 no 7_556
H66B C65 3.2428 no 7_556
H66B H40A 2.8319 no 7_556
H66B H47A 3.2375 no 7_556
H66B H49A 3.1699 no 7_556
H66B H59C 3.1927 no 7_556
H66B H65B 2.2661 no 7_556
H66B H71B 3.5056 no 7_556
H66C N1 3.5419 no 7_556
H66C C12 3.4989 no 7_556
H66C C17 3.1738 no 7_556
H66C C30 3.0300 no 7_556
H66C C38 3.2503 no 7_556
H66C C56 3.5992 no 7_556
H66C C71 3.0497 no 7_556
H66C H71A 2.6889 no 7_556
H66C H71B 2.6697 no 7_556
H68A C44 3.2205 no 4_564
H68A C82 3.5131 no .
H68A H42B 3.5171 no 4_564
H68A H44A 3.4628 no 4_564
H68A H44B 2.4748 no 4_564
H68A H44C 3.2932 no 4_564
H68B C42 3.4625 no 4_564
H68B C82 3.3437 no .
H68B C88 3.5338 no .
H68B H42B 2.6506 no 4_564
H70A C58 3.3538 no 4_554
H70A C75 3.4653 no 4_554
H70A H58A 2.6563 no 4_554
H70A H58B 3.1840 no 4_554
H70A H75B 2.5584 no 4_554
H70A H85B 3.5451 no 4_554
H70B C79 2.7124 no 2_655
H70B C86 3.3906 no 2_655
H70B C88 3.4232 no 2_655
H70B H75B 3.2590 no 4_554
H70C C79 3.4514 no 2_655
H70C C85 3.5845 no 4_554
H70C H58A 3.4863 no 4_554
H70C H58B 3.2401 no 4_554
H70C H75B 3.2289 no 4_554
H70C H85B 3.1093 no 4_554
H70C H85C 3.3740 no 4_554
H71A C62 3.4622 no 6_545
H71A H24 3.4043 no 7_556
H71A H56B 3.5332 no 6_545
H71A H62B 2.9115 no 6_545
H71A H62C 3.1463 no 6_545
H71A H64C 3.5808 no 7_556
H71A H66C 2.6889 no 7_556
H71B C28 3.5838 no 6_545
H71B C66 3.4983 no 7_556
H71B H28A 3.5503 no 6_545
H71B H28B 2.9681 no 6_545
H71B H49A 3.5834 no .
H71B H56B 3.5600 no 6_545
H71B H64C 3.4570 no 7_556
H71B H66B 3.5056 no 7_556
H71B H66C 2.6697 no 7_556
H71C C12 3.2542 no 6_545
H71C C17 2.8717 no 6_545
H71C C28 3.0931 no 6_545
H71C C30 3.2888 no 6_545
H71C C62 3.4677 no 6_545
H71C H28A 3.4227 no 6_545
H71C H28B 2.5590 no 6_545
H71C H32 3.1968 no 6_545
H71C H56B 3.5747 no 6_545
H71C H62B 2.7785 no 6_545
H71C H62C 3.5306 no 6_545
H73A C76 3.4313 no 3_656
H73A H37 3.1625 no .
H73A H59A 3.3093 no .
H73A H65A 2.6617 no .
H73A H76A 3.1039 no 3_656
H73A H76C 2.9121 no 3_656
H73A H78A 3.1018 no 4_555
H73A H78B 3.4356 no 4_555
H73B C65 3.5187 no .
H73B H54C 3.3808 no 4_555
H73B H55A 3.4734 no 7_556
H73B H59A 3.2558 no .
H73B H65A 2.6421 no .
H73B H78A 3.2263 no 4_555
H73C C54 3.4380 no 4_555
H73C C60 3.3644 no 4_555
H73C C76 3.3071 no 3_656
H73C H54C 2.8238 no 4_555
H73C H57 3.4195 no 4_555
H73C H76A 2.7725 no 3_656
H73C H76B 3.4299 no 3_656
H73C H76C 3.2050 no 3_656
H73C H78A 3.1802 no 4_555
H75A C21 3.5944 no 3_656
H75A C58 3.3435 no 3_656
H75A H21 3.0183 no 3_656
H75A H42A 2.8710 no 3_656
H75A H58A 2.6314 no 3_656
H75A H58C 3.4049 no 3_656
H75B C51 3.5626 no 3_656
H75B C58 3.4339 no 3_656
H75B C63 3.1556 no 3_656
H75B C70 3.1760 no 4_555
H75B C74 3.4175 no 3_656
H75B H21 3.5138 no 3_656
H75B H58A 2.8970 no 3_656
H75B H70A 2.5584 no 4_555
H75B H70B 3.2590 no 4_555
H75B H70C 3.2289 no 4_555
H75B H75B 3.5770 no 3_656
H76A C73 3.3326 no 3_656
H76A H43B 3.4446 no 3_656
H76A H73A 3.1039 no 3_656
H76A H73C 2.7725 no 3_656
H76B C81 3.5031 no 1_545
H76B C81 3.3312 no 2_645
H76B C82 3.4774 no 2_645
H76B C87 2.6147 no 2_645
H76B H43B 3.0857 no 3_656
H76B H73C 3.4299 no 3_656
H76C C42 3.5573 no 3_656
H76C C43 3.5000 no 3_656
H76C C73 3.3420 no 3_656
H76C H42A 2.8368 no 3_656
H76C H42B 3.4115 no 3_656
H76C H43B 2.7994 no 3_656
H76C H73A 2.9121 no 3_656
H76C H73C 3.2050 no 3_656
H78A C44 3.2346 no 4_564
H78A C59 3.4628 no 4_554
H78A C73 3.3578 no 4_554
H78A H44A 3.2208 no 4_564
H78A H44B 3.1508 no 4_564
H78A H44C 2.8012 no 4_564
H78A H59A 2.5389 no 4_554
H78A H73A 3.1018 no 4_554
H78A H73B 3.2263 no 4_554
H78A H73C 3.1802 no 4_554
H78B C58 3.0590 no 4_554
H78B H45 3.2912 no 4_564
H78B H58A 2.9244 no 4_554
H78B H58B 2.7093 no 4_554
H78B H58C 3.0285 no 4_554
H78B H59A 3.2454 no 4_554
H78B H73A 3.4356 no 4_554
H78C C44 3.2545 no 4_564
H78C C45 3.4358 no 4_564
H78C C59 3.3827 no 4_554
H78C H44A 2.8674 no 4_564
H78C H44B 3.0836 no 4_564
H78C H44C 3.2764 no 4_564
H78C H45 2.6073 no 4_564
H78C H58B 3.5180 no 4_554
H78C H59A 2.7109 no 4_554
H78C H59B 3.1772 no 4_554
H85A C81 3.3210 no 1_545
H85A C86 2.9981 no 1_545
H85A H42A 3.3706 no 3_656
H85A H42B 3.3525 no 3_656
H85A H85C 3.5940 no 3_646
H85B C50 3.5931 no 1_545
H85B C86 3.5194 no 1_545
H85B H50 3.0464 no 1_545
H85B H70A 3.5451 no 4_555
H85B H70C 3.1093 no 4_555
H85B H85C 3.5421 no 3_646
H85C C79 3.3970 no 3_656
H85C C86 3.2935 no 3_656
H85C H42A 3.4495 no 3_656
H85C H42C 3.5834 no 3_656
H85C H70C 3.3740 no 4_555
H85C H85A 3.5940 no 3_646
H85C H85B 3.5421 no 3_646
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 C9 9.7(4) no . . .
N1 Zn1 N2 C19 170.8(4) no . . .
N2 Zn1 N1 C12 3.0(4) no . . .
N2 Zn1 N1 C38 168.1(4) no . . .
N1 Zn1 N3 C13 -120.5(3) no . . .
N1 Zn1 N3 C26 42.1(4) no . . .
N3 Zn1 N1 C12 -125.7(4) no . . .
N3 Zn1 N1 C38 39.5(4) no . . .
N1 Zn1 N77 C8 126.0(4) no . . .
N1 Zn1 N77 C36 -70.1(4) no . . .
N77 Zn1 N1 C12 122.4(4) no . . .
N77 Zn1 N1 C38 -72.4(4) no . . .
N2 Zn1 N3 C13 128.4(3) no . . .
N2 Zn1 N3 C26 -69.0(4) no . . .
N3 Zn1 N2 C9 130.0(3) no . . .
N3 Zn1 N2 C19 -68.8(4) no . . .
N2 Zn1 N77 C8 -123.1(4) no . . .
N2 Zn1 N77 C36 40.8(4) no . . .
N77 Zn1 N2 C9 -119.8(3) no . . .
N77 Zn1 N2 C19 41.3(4) no . . .
N3 Zn1 N77 C8 5.1(4) no . . .
N3 Zn1 N77 C36 169.0(4) no . . .
N77 Zn1 N3 C13 9.5(4) no . . .
N77 Zn1 N3 C26 172.1(4) no . . .
N11 Zn2 N11 C51 -123.3(4) no . 2_655 2_655
N11 Zn2 N11 C72 73.6(5) no . 2_655 2_655
N11 Zn2 N11 C51 -123.3(4) no 2_655 . .
N11 Zn2 N11 C72 73.6(5) no 2_655 . .
N11 Zn2 N80 C34 -9.5(4) no . . .
N11 Zn2 N80 C67 -175.2(4) no . . .
N80 Zn2 N11 C51 -2.9(4) no . . .
N80 Zn2 N11 C72 -166.0(4) no . . .
N11 Zn2 N80 C34 123.3(4) no . 2_655 2_655
N11 Zn2 N80 C67 -42.3(5) no . 2_655 2_655
N80 Zn2 N11 C51 123.4(4) no 2_655 . .
N80 Zn2 N11 C72 -39.7(5) no 2_655 . .
N11 Zn2 N80 C34 123.3(4) no 2_655 . .
N11 Zn2 N80 C67 -42.3(5) no 2_655 . .
N80 Zn2 N11 C51 123.4(4) no . 2_655 2_655
N80 Zn2 N11 C72 -39.7(5) no . 2_655 2_655
N11 Zn2 N80 C34 -9.5(4) no 2_655 2_655 2_655
N11 Zn2 N80 C67 -175.2(4) no 2_655 2_655 2_655
N80 Zn2 N11 C51 -2.9(4) no 2_655 2_655 2_655
N80 Zn2 N11 C72 -166.0(4) no 2_655 2_655 2_655
N80 Zn2 N80 C34 -127.2(4) no . 2_655 2_655
N80 Zn2 N80 C67 67.2(5) no . 2_655 2_655
N80 Zn2 N80 C34 -127.2(4) no 2_655 . .
N80 Zn2 N80 C67 67.2(5) no 2_655 . .
Zn1 N1 C12 C3 -10.5(7) no . . .
Zn1 N1 C12 C17 167.5(3) no . . .
Zn1 N1 C38 C30 -166.4(3) no . . .
Zn1 N1 C38 C47 11.9(7) no . . .
C12 N1 C38 C30 1.0(6) no . . .
C12 N1 C38 C47 179.2(4) no . . .
C38 N1 C12 C3 -177.8(4) no . . .
C38 N1 C12 C17 0.1(5) no . . .
Zn1 N2 C9 C3 -15.7(7) no . . .
Zn1 N2 C9 C20 164.6(3) no . . .
Zn1 N2 C19 C27 -165.1(3) no . . .
Zn1 N2 C19 C44 15.9(7) no . . .
C9 N2 C19 C27 -1.1(5) no . . .
C9 N2 C19 C44 179.9(4) no . . .
C19 N2 C9 C3 -179.5(4) no . . .
C19 N2 C9 C20 0.8(5) no . . .
Zn1 N3 C13 C1 -16.3(7) no . . .
Zn1 N3 C13 C16 165.1(3) no . . .
Zn1 N3 C26 C29 -164.9(3) no . . .
Zn1 N3 C26 C62 13.2(7) no . . .
C13 N3 C26 C29 0.1(6) no . . .
C13 N3 C26 C62 178.2(4) no . . .
C26 N3 C13 C1 178.6(4) no . . .
C26 N3 C13 C16 -0.0(6) no . . .
Zn2 N11 C51 C4 11.0(8) no . . .
Zn2 N11 C51 C63 -166.5(3) no . . .
Zn2 N11 C72 C74 165.4(4) no . . .
Zn2 N11 C72 C76 -15.3(9) no . . .
C51 N11 C72 C74 0.0(7) no . . .
C51 N11 C72 C76 179.3(5) no . . .
C72 N11 C51 C4 176.6(5) no . . .
C72 N11 C51 C63 -0.9(7) no . . .
Zn1 N77 C8 C1 -14.0(7) no . . .
Zn1 N77 C8 C39 167.1(3) no . . .
Zn1 N77 C36 C35 -166.3(3) no . . .
Zn1 N77 C36 C40 13.1(7) no . . .
C8 N77 C36 C35 -0.1(6) no . . .
C8 N77 C36 C40 179.4(4) no . . .
C36 N77 C8 C1 179.7(5) no . . .
C36 N77 C8 C39 0.9(6) no . . .
Zn2 N80 C34 C4 14.9(8) no . . .
Zn2 N80 C34 C60 -166.6(3) no . . .
Zn2 N80 C67 C69 168.0(4) no . . .
Zn2 N80 C67 C70 -9.6(9) no . . .
C34 N80 C67 C69 0.3(7) no . . .
C34 N80 C67 C70 -177.3(5) no . . .
C67 N80 C34 C4 -177.2(5) no . . .
C67 N80 C34 C60 1.3(7) no . . .
C8 C1 C13 N3 7.4(9) no . . .
C8 C1 C13 C16 -174.3(5) no . . .
C13 C1 C8 N77 8.8(9) no . . .
C13 C1 C8 C39 -172.7(5) no . . .
C8 C1 C25 C18 82.2(6) no . . .
C8 C1 C25 C45 -98.6(6) no . . .
C25 C1 C8 N77 -170.7(5) no . . .
C25 C1 C8 C39 7.8(8) no . . .
C13 C1 C25 C18 -97.4(6) no . . .
C13 C1 C25 C45 81.8(6) no . . .
C25 C1 C13 N3 -173.1(4) no . . .
C25 C1 C13 C16 5.2(8) no . . .
C5 C3 C9 N2 -172.5(4) no . . .
C5 C3 C9 C20 7.1(8) no . . .
C9 C3 C5 C7 -95.2(6) no . . .
C9 C3 C5 C32 83.8(6) no . . .
C5 C3 C12 N1 -173.6(4) no . . .
C5 C3 C12 C17 8.9(7) no . . .
C12 C3 C5 C7 84.6(6) no . . .
C12 C3 C5 C32 -96.3(5) no . . .
C9 C3 C12 N1 6.3(8) no . . .
C9 C3 C12 C17 -171.2(5) no . . .
C12 C3 C9 N2 7.7(8) no . . .
C12 C3 C9 C20 -172.7(5) no . . .
C34 C4 C51 N11 -7.5(10) no . . .
C34 C4 C51 C63 169.4(6) no . . .
C51 C4 C34 N80 -6.4(10) no . . .
C51 C4 C34 C60 175.5(6) no . . .
C34 C4 C84 C21 -83.7(6) no . . .
C34 C4 C84 C57 93.9(6) no . . .
C84 C4 C34 N80 173.1(5) no . . .
C84 C4 C34 C60 -5.0(9) no . . .
C51 C4 C84 C21 95.9(6) no . . .
C51 C4 C84 C57 -86.5(7) no . . .
C84 C4 C51 N11 173.0(5) no . . .
C84 C4 C51 C63 -10.1(9) no . . .
C3 C5 C7 C24 179.3(4) no . . .
C3 C5 C32 C33 180.0(4) no . . .
C7 C5 C32 C33 -1.0(7) no . . .
C32 C5 C7 C24 0.2(7) no . . .
C48 C6 C27 C19 -81.2(7) no . . .
C48 C6 C27 C20 94.6(6) no . . .
C5 C7 C24 C15 0.9(8) no . . .
N77 C8 C39 C35 -1.4(6) no . . .
N77 C8 C39 C42 -177.9(5) no . . .
C1 C8 C39 C35 179.9(5) no . . .
C1 C8 C39 C42 3.3(10) no . . .
N2 C9 C20 C10 -179.3(4) no . . .
N2 C9 C20 C27 -0.2(5) no . . .
C3 C9 C20 C10 1.0(9) no . . .
C3 C9 C20 C27 -179.8(5) no . . .
N1 C12 C17 C28 -179.8(5) no . . .
N1 C12 C17 C30 -1.1(6) no . . .
C3 C12 C17 C28 -2.0(9) no . . .
C3 C12 C17 C30 176.7(5) no . . .
N3 C13 C16 C22 -176.1(5) no . . .
N3 C13 C16 C29 -0.1(6) no . . .
C1 C13 C16 C22 5.5(9) no . . .
C1 C13 C16 C29 -178.6(5) no . . .
C50 C14 C53 C18 0.9(8) no . . .
C53 C14 C50 C45 -1.7(8) no . . .
C50 C14 C61 C79 120.2(6) no . . .
C50 C14 C61 C81 0.8(8) no . . .
C50 C14 C61 C82 -119.3(6) no . . .
C50 C14 C61 C86 74.6(7) no . . .
C50 C14 C61 C87 -51.0(7) no . . .
C50 C14 C61 C88 178.5(5) no . . .
C61 C14 C50 C45 176.6(5) no . . .
C53 C14 C61 C79 -61.5(7) no . . .
C53 C14 C61 C81 179.0(5) no . . .
C53 C14 C61 C82 58.9(7) no . . .
C53 C14 C61 C86 -107.1(6) no . . .
C53 C14 C61 C87 127.3(6) no . . .
C53 C14 C61 C88 -3.3(8) no . . .
C61 C14 C53 C18 -177.4(5) no . . .
C24 C15 C33 C32 0.4(8) no . . .
C33 C15 C24 C7 -1.2(8) no . . .
C24 C15 C41 C55 -123.4(5) no . . .
C24 C15 C41 C64 117.6(5) no . . .
C24 C15 C41 C66 -4.1(7) no . . .
C41 C15 C24 C7 -179.6(5) no . . .
C33 C15 C41 C55 58.3(6) no . . .
C33 C15 C41 C64 -60.7(6) no . . .
C33 C15 C41 C66 177.6(5) no . . .
C41 C15 C33 C32 178.8(5) no . . .
C13 C16 C29 C26 0.2(6) no . . .
C13 C16 C29 C31 -177.2(5) no . . .
C22 C16 C29 C26 176.6(4) no . . .
C22 C16 C29 C31 -0.8(8) no . . .
C12 C17 C30 C38 1.7(6) no . . .
C12 C17 C30 C56 -178.4(5) no . . .
C28 C17 C30 C38 -179.6(5) no . . .
C28 C17 C30 C56 0.4(8) no . . .
C25 C18 C53 C14 1.4(9) no . . .
C53 C18 C25 C1 176.4(5) no . . .
C53 C18 C25 C45 -2.8(8) no . . .
N2 C19 C27 C6 177.6(4) no . . .
N2 C19 C27 C20 1.0(6) no . . .
C44 C19 C27 C6 -3.5(8) no . . .
C44 C19 C27 C20 179.9(5) no . . .
C9 C20 C27 C6 -176.9(4) no . . .
C9 C20 C27 C19 -0.4(5) no . . .
C10 C20 C27 C6 2.3(8) no . . .
C10 C20 C27 C19 178.7(4) no . . .
C37 C21 C84 C4 176.6(5) no . . .
C37 C21 C84 C57 -1.1(8) no . . .
C84 C21 C37 C83 -0.8(8) no . . .
C49 C23 C83 C37 122.1(6) no . . .
C49 C23 C83 C46 -57.2(7) no . . .
C59 C23 C83 C37 -117.5(6) no . . .
C59 C23 C83 C46 63.2(6) no . . .
C65 C23 C83 C37 4.3(8) no . . .
C65 C23 C83 C46 -175.0(5) no . . .
C1 C25 C45 C50 -177.2(5) no . . .
C18 C25 C45 C50 2.0(8) no . . .
N3 C26 C29 C16 -0.2(6) no . . .
N3 C26 C29 C31 177.3(4) no . . .
C62 C26 C29 C16 -178.2(5) no . . .
C62 C26 C29 C31 -0.7(8) no . . .
C16 C29 C31 C52 95.7(7) no . . .
C26 C29 C31 C52 -81.3(7) no . . .
C17 C30 C38 N1 -1.7(6) no . . .
C17 C30 C38 C47 -179.8(5) no . . .
C17 C30 C56 C71 -87.9(7) no . . .
C38 C30 C56 C71 92.1(7) no . . .
C56 C30 C38 N1 178.3(5) no . . .
C56 C30 C38 C47 0.2(9) no . . .
C5 C32 C33 C15 0.7(8) no . . .
N80 C34 C60 C54 175.4(6) no . . .
N80 C34 C60 C69 -2.5(7) no . . .
C4 C34 C60 C54 -6.3(11) no . . .
C4 C34 C60 C69 175.9(6) no . . .
C36 C35 C39 C8 1.3(6) no . . .
C36 C35 C39 C42 178.0(5) no . . .
C39 C35 C36 N77 -0.8(7) no . . .
C39 C35 C36 C40 179.7(5) no . . .
C36 C35 C43 C73 82.8(8) no . . .
C43 C35 C36 N77 -178.8(5) no . . .
C43 C35 C36 C40 1.8(9) no . . .
C39 C35 C43 C73 -94.7(7) no . . .
C43 C35 C39 C8 179.2(5) no . . .
C43 C35 C39 C42 -4.1(9) no . . .
C21 C37 C83 C23 -177.2(5) no . . .
C21 C37 C83 C46 2.1(8) no . . .
C25 C45 C50 C14 0.3(9) no . . .
C57 C46 C83 C23 177.7(5) no . . .
C57 C46 C83 C37 -1.6(8) no . . .
C83 C46 C57 C84 -0.2(9) no . . .
N11 C51 C63 C58 -178.7(6) no . . .
N11 C51 C63 C74 1.5(7) no . . .
C4 C51 C63 C58 4.0(11) no . . .
C4 C51 C63 C74 -175.8(6) no . . .
C46 C57 C84 C4 -176.2(5) no . . .
C46 C57 C84 C21 1.5(8) no . . .
C34 C60 C69 C67 2.6(8) no . . .
C34 C60 C69 C68 -177.5(6) no . . .
C54 C60 C69 C67 -175.4(6) no . . .
C54 C60 C69 C68 4.5(12) no . . .
C14 C61 C79 C86 -97.2(7) no . . .
C14 C61 C79 C88 103.2(6) no . . .
C14 C61 C81 C86 101.3(6) no . . .
C14 C61 C81 C87 -95.4(7) no . . .
C14 C61 C82 C87 101.3(6) no . . .
C14 C61 C82 C88 -102.9(6) no . . .
C14 C61 C86 C79 97.2(15) no . . .
C14 C61 C86 C81 -107.0(8) no . . .
C14 C61 C87 C81 103.3(15) no . . .
C14 C61 C87 C82 -103.1(10) no . . .
C14 C61 C88 C79 -97.4(14) no . . .
C14 C61 C88 C82 100.3(14) no . . .
C79 C61 C81 C86 -17.3(7) no . . .
C79 C61 C81 C87 146.0(9) no . . .
C81 C61 C79 C86 23.9(9) no . . .
C81 C61 C79 C88 -135.7(8) no . . .
C79 C61 C82 C87 -140.3(8) no . . .
C79 C61 C82 C88 15.5(7) no . . .
C82 C61 C79 C86 143.5(8) no . . .
C82 C61 C79 C88 -16.1(7) no . . .
C79 C61 C86 C79 0.0(7) no . . .
C79 C61 C86 C81 156(2) no . . .
C86 C61 C79 C86 0(2) no . . .
C86 C61 C79 C88 -160(3) no . . .
C79 C61 C87 C81 -63(4) no . . .
C79 C61 C87 C82 91(3) no . . .
C87 C61 C79 C86 69(3) no . . .
C87 C61 C79 C88 -91(3) no . . .
C79 C61 C88 C79 0.0(6) no . . .
C79 C61 C88 C82 -162(3) no . . .
C88 C61 C79 C86 160(3) no . . .
C88 C61 C79 C88 -0(3) no . . .
C81 C61 C82 C87 -20.6(6) no . . .
C81 C61 C82 C88 135.2(7) no . . .
C82 C61 C81 C86 -138.3(8) no . . .
C82 C61 C81 C87 25.0(8) no . . .
C81 C61 C86 C79 -156(2) no . . .
C81 C61 C86 C81 -0.0(6) no . . .
C86 C61 C81 C86 -0.0(15) no . . .
C86 C61 C81 C87 163.3(16) no . . .
C81 C61 C87 C81 0.0(7) no . . .
C81 C61 C87 C82 154(3) no . . .
C87 C61 C81 C86 -163(3) no . . .
C87 C61 C81 C87 0(3) no . . .
C81 C61 C88 C79 79(3) no . . .
C81 C61 C88 C82 -83(2) no . . .
C88 C61 C81 C86 -76(3) no . . .
C88 C61 C81 C87 88(3) no . . .
C82 C61 C86 C79 -62(3) no . . .
C82 C61 C86 C81 94.1(17) no . . .
C86 C61 C82 C87 -100.0(19) no . . .
C86 C61 C82 C88 55.8(19) no . . .
C82 C61 C87 C81 -154(3) no . . .
C82 C61 C87 C82 0.0(5) no . . .
C87 C61 C82 C87 0.0(18) no . . .
C87 C61 C82 C88 155.8(18) no . . .
C82 C61 C88 C79 162(3) no . . .
C82 C61 C88 C82 -0.0(5) no . . .
C88 C61 C82 C87 -156(3) no . . .
C88 C61 C82 C88 -0(2) no . . .
C86 C61 C87 C81 -17(3) no . . .
C86 C61 C87 C82 136.3(17) no . . .
C87 C61 C86 C79 -142(3) no . . .
C87 C61 C86 C81 14(3) no . . .
C86 C61 C88 C79 14(2) no . . .
C86 C61 C88 C82 -148.3(17) no . . .
C88 C61 C86 C79 -17(3) no . . .
C88 C61 C86 C81 139(2) no . . .
C87 C61 C88 C79 137.6(19) no . . .
C87 C61 C88 C82 -25(3) no . . .
C88 C61 C87 C81 -130(3) no . . .
C88 C61 C87 C82 23(3) no . . .
C51 C63 C74 C72 -1.4(8) no . . .
C51 C63 C74 C75 174.5(6) no . . .
C58 C63 C74 C72 178.7(6) no . . .
C58 C63 C74 C75 -5.4(12) no . . .
N80 C67 C69 C60 -1.9(8) no . . .
N80 C67 C69 C68 178.2(6) no . . .
C70 C67 C69 C60 175.5(7) no . . .
C70 C67 C69 C68 -4.4(12) no . . .
C78 C68 C69 C60 -87.7(10) no . . .
C78 C68 C69 C67 92.3(9) no . . .
N11 C72 C74 C63 0.9(8) no . . .
N11 C72 C74 C75 -175.3(6) no . . .
C76 C72 C74 C63 -178.4(7) no . . .
C76 C72 C74 C75 5.4(12) no . . .
C63 C74 C75 C85 87.1(10) no . . .
C72 C74 C75 C85 -97.6(9) no . . .
C61 C79 C86 C61 0.0(4) no . . .
C61 C79 C86 C81 -24.6(19) no . . .
C61 C79 C88 C61 0.0(4) no . . .
C61 C79 C88 C82 17(3) no . . .
C86 C79 C88 C61 -24(4) no . . .
C86 C79 C88 C82 -7(6) no . . .
C88 C79 C86 C61 24(4) no . . .
C88 C79 C86 C81 -1(5) no . . .
C61 C81 C86 C61 0.0(4) no . . .
C61 C81 C86 C79 28(3) no . . .
C61 C81 C87 C61 0.0(4) no . . .
C61 C81 C87 C82 -26(3) no . . .
C86 C81 C87 C61 15(3) no . . .
C86 C81 C87 C82 -11(5) no . . .
C87 C81 C86 C61 -17(3) no . . .
C87 C81 C86 C79 11(5) no . . .
C61 C82 C87 C61 0.0(4) no . . .
C61 C82 C87 C81 28(3) no . . .
C61 C82 C88 C61 -0.0(3) no . . .
C61 C82 C88 C79 -17(3) no . . .
C87 C82 C88 C61 23(3) no . . .
C87 C82 C88 C79 6(5) no . . .
C88 C82 C87 C61 -24(3) no . . .
C88 C82 C87 C81 4(5) no . . .
