#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:29:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180508 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/77/7217766.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_7217766
loop_
_publ_author_name
'ITO, AKIHIRO'
'Matsumoto, Takashi'
'Tanaka, Kazuyoshi'
'Sakamaki, Daisuke'
_publ_section_title
;
 Electronic structure of tetraaza[1.1.1.1]o,p,o,p-cyclophane and its
 oxidized states
;
_journal_name_full               'RSC Advances'
_journal_paper_doi               10.1039/C4RA06065B
_journal_year                    2014
_chemical_formula_moiety         'C58 H56 N4 O6'
_chemical_formula_sum            'C58 H56 N4 O6'
_chemical_formula_weight         905.10
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.018(5)
_cell_angle_beta                 108.092(5)
_cell_angle_gamma                90.316(3)
_cell_formula_units_Z            2
_cell_length_a                   11.879(5)
_cell_length_b                   13.771(5)
_cell_length_c                   15.511(6)
_cell_measurement_reflns_used    7470
_cell_measurement_temperature    93
_cell_measurement_theta_max      33.50
_cell_measurement_theta_min      1.80
_cell_volume                     2378.1(16)
_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    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 6.827
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31747
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     642
_refine_ls_number_reflns         10928
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0898P)²+4.4689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2240
_reflns_number_gt                9360
_reflns_number_total             10928
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c4ra06065b1.cif
_cod_data_source_block           SX060
_cod_database_code               7217766
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O -0.19445(16) 0.72182(14) 0.76150(13) 0.0248(4) Uani 1 2 d .
O2 O 0.51878(17) 0.78205(15) 1.25894(14) 0.0279(4) Uani 1 2 d .
O3 O 0.6501(3) 1.10056(17) 1.53947(15) 0.0449(6) Uani 1 2 d .
O4 O 0.6960(2) 0.39398(18) 0.45945(14) 0.0429(6) Uani 1 2 d .
O5A O 0.0268(5) 0.1455(8) 0.4916(4) 0.147(5) Uani 0.840(12) 2 d .
O5B O 0.005(3) 0.0395(18) 0.4797(16) 0.083(11) Uani 0.160(12) 2 d .
O6 O 0.6752(3) 0.6270(3) 0.4385(3) 0.0772(10) Uani 1 2 d .
N1 N 0.85794(18) 0.36630(15) 0.83345(14) 0.0180(4) Uani 1 2 d .
N5 N 0.29511(17) 0.81869(15) 0.88681(14) 0.0179(4) Uani 1 2 d .
N8 N 0.89651(18) 0.67931(15) 1.12475(15) 0.0196(4) Uani 1 2 d .
N58 N 0.49839(18) 1.14010(15) 1.16781(14) 0.0187(4) Uani 1 2 d .
C1 C 0.4358(2) 1.06187(17) 1.10094(17) 0.0175(4) Uani 1 2 d .
C2 C 0.8796(3) 0.5990(4) 0.4762(3) 0.0596(12) Uani 1 2 d .
C3A C 0.7986(7) 0.5260(6) 0.3294(5) 0.041(2) Uani 0.502(12) 2 d .
C3B C 0.7076(8) 0.5407(5) 0.3147(5) 0.043(2) Uani 0.498(12) 2 d .
C4 C 0.7711(6) 0.5887(3) 0.4156(3) 0.0773(18) Uani 1 2 d .
C5 C 0.1797(5) 0.1313(4) 0.4282(4) 0.0716(14) Uani 1 2 d .
C6 C 0.0564(7) 0.1060(5) 0.4255(3) 0.100(3) Uani 1 2 d .
C7 C -0.0277(5) 0.0482(4) 0.3389(3) 0.0751(16) Uani 1 2 d .
C10 C 1.1050(2) 0.72952(17) 1.14902(15) 0.0175(4) Uani 1 2 d .
C11 C 0.8014(2) 0.70782(17) 1.15883(17) 0.0193(5) Uani 1 2 d .
C12 C 0.3928(2) 0.88627(17) 1.05008(17) 0.0187(5) Uani 1 2 d .
C13 C 0.5581(2) 0.69261(19) 0.84858(17) 0.0206(5) Uani 1 2 d .
C14 C 0.3617(2) 0.65188(18) 0.89998(17) 0.0211(5) Uani 1 2 d .
C15 C 0.4400(2) 0.57888(18) 0.89215(19) 0.0236(5) Uani 1 2 d .
C16 C 0.3365(2) 0.90090(17) 0.96026(16) 0.0170(4) Uani 1 2 d .
C17 C 0.8674(2) 0.42364(17) 0.99302(16) 0.0173(4) Uani 1 2 d .
C18 C 0.8731(2) 0.59865(17) 1.04856(17) 0.0177(4) Uani 1 2 d .
C19 C 0.1720(2) 0.78968(17) 0.85543(16) 0.0175(4) Uani 1 2 d .
C20 C 0.6162(2) 0.76107(19) 1.23024(19) 0.0229(5) Uani 1 2 d .
C21 C -0.0252(2) 0.80718(18) 0.86865(17) 0.0197(5) Uani 1 2 d .
C22 C 1.1595(2) 0.89868(19) 1.14593(18) 0.0237(5) Uani 1 2 d .
C23 C 0.4422(2) 0.96481(18) 1.11960(17) 0.0195(5) Uani 1 2 d .
C24 C 0.8137(2) 0.37745(18) 0.73877(16) 0.0208(5) Uani 1 2 d .
C25 C 0.4792(2) 0.76638(17) 0.85520(16) 0.0176(4) Uani 1 2 d .
C26 C 0.6849(2) 0.67391(17) 1.11030(17) 0.0186(5) Uani 1 2 d .
C27 C 0.3239(2) 0.99689(18) 0.94217(17) 0.0191(5) Uani 1 2 d .
C28 C 0.8384(2) 0.53919(18) 0.88690(17) 0.0187(5) Uani 1 2 d .
C29 C 0.8524(2) 0.44184(17) 0.90349(16) 0.0161(4) Uani 1 2 d .
C30 C 0.6927(2) 0.3725(2) 0.69332(19) 0.0250(5) Uani 1 2 d .
C31 C 0.0954(2) 0.83159(17) 0.90204(17) 0.0183(4) Uani 1 2 d .
C32 C 0.8788(2) 0.50173(18) 1.06442(16) 0.0180(4) Uani 1 2 d .
C33 C 1.1904(2) 0.80314(19) 1.15606(16) 0.0204(5) Uani 1 2 d .
C34 C 0.9853(2) 0.75201(17) 1.13049(17) 0.0192(5) Uani 1 2 d .
C35 C 0.8926(3) 0.3899(2) 0.69012(19) 0.0303(6) Uani 1 2 d .
C36 C -0.0737(2) 0.73971(18) 0.78817(17) 0.0204(5) Uani 1 2 d .
C37 C 0.5379(2) 1.13202(18) 1.26328(17) 0.0209(5) Uani 1 2 d .
C38 C 0.0012(2) 0.69601(19) 0.74167(18) 0.0223(5) Uani 1 2 d .
C39 C 0.8493(2) 0.61599(18) 0.95904(18) 0.0201(5) Uani 1 2 d .
C40 C 0.5383(2) 0.59880(19) 0.86577(19) 0.0238(5) Uani 1 2 d .
C41 C 0.3717(2) 1.07658(18) 1.01170(17) 0.0190(5) Uani 1 2 d .
C42 C 0.5931(2) 0.69973(18) 1.14593(18) 0.0201(5) Uani 1 2 d .
C43 C 0.1230(2) 0.72190(19) 0.77460(17) 0.0212(5) Uani 1 2 d .
C44 C 0.6488(3) 0.3781(2) 0.59965(19) 0.0291(6) Uani 1 2 d .
C45 C 0.3788(2) 0.74569(17) 0.88091(16) 0.0171(4) Uani 1 2 d .
C46 C 0.6569(3) 1.1456(2) 1.31290(18) 0.0271(6) Uani 1 2 d .
C47 C 1.0413(3) 0.92077(19) 1.1270(2) 0.0276(6) Uani 1 2 d .
C48 C 0.7316(3) 0.7963(2) 1.2795(2) 0.0296(6) Uani 1 2 d .
C49 C 0.9550(2) 0.84842(19) 1.1186(2) 0.0269(6) Uani 1 2 d .
C50 C 0.4576(3) 1.1109(2) 1.3080(2) 0.0307(6) Uani 1 2 d .
C51 C 0.8238(2) 0.7689(2) 1.2442(2) 0.0275(6) Uani 1 2 d .
C52 C 0.6181(3) 1.1144(2) 1.44909(19) 0.0302(6) Uani 1 2 d .
C53 C -0.2482(3) 0.6582(3) 0.6764(2) 0.0339(6) Uani 1 2 d .
C54 C 0.5725(3) 0.3792(2) 0.4097(2) 0.0432(8) Uani 1 2 d .
C55 C 0.8502(3) 0.3952(3) 0.59722(19) 0.0370(7) Uani 1 2 d .
C56 C 0.4972(3) 1.1008(2) 1.3999(2) 0.0380(7) Uani 1 2 d .
C57 C 0.7285(3) 0.3889(2) 0.55184(19) 0.0322(6) Uani 1 2 d .
C59 C 0.6981(3) 1.1387(2) 1.40639(19) 0.0327(6) Uani 1 2 d .
C61 C 0.7708(4) 1.1232(3) 1.5933(2) 0.0560(12) Uani 1 2 d .
C63 C 0.5391(3) 0.8440(3) 1.3450(3) 0.0493(9) Uani 1 2 d .
H2A H 0.87395 0.60737 0.53866 0.0715 Uiso 1 2 calc R
H2B H 0.92195 0.657 0.46919 0.0715 Uiso 1 2 calc R
H2C H 0.92269 0.54023 0.46555 0.0715 Uiso 1 2 calc R
H3A H 0.74039 0.4699 0.30312 0.0488 Uiso 0.502(12) 2 calc R
H3B H 0.87847 0.50184 0.3494 0.0488 Uiso 0.502(12) 2 calc R
H3C H 0.7937 0.56766 0.28278 0.0488 Uiso 0.502(12) 2 calc R
H3D H 0.72625 0.47139 0.30574 0.0520 Uiso 0.498(12) 2 calc R
H3E H 0.73448 0.57529 0.27343 0.0520 Uiso 0.498(12) 2 calc R
H3F H 0.62165 0.54511 0.30114 0.0520 Uiso 0.498(12) 2 calc R
H5A H 0.22977 0.07665 0.44528 0.0859 Uiso 1 2 calc R
H5B H 0.21123 0.19082 0.47359 0.0859 Uiso 1 2 calc R
H5C H 0.17915 0.14307 0.36734 0.0859 Uiso 1 2 calc R
H7A H -0.07953 0.09313 0.30384 0.0901 Uiso 1 2 calc R
H7B H -0.07595 0.00021 0.35481 0.0901 Uiso 1 2 calc R
H7C H 0.0176 0.01351 0.30169 0.0901 Uiso 1 2 calc R
H12 H 0.39742 0.82127 1.0638 0.0224 Uiso 1 2 calc R
H13 H 0.62623 0.70677 0.83207 0.0247 Uiso 1 2 calc R
H14 H 0.29525 0.63771 0.91866 0.0253 Uiso 1 2 calc R
H15 H 0.4263 0.51535 0.90482 0.0283 Uiso 1 2 calc R
H17 H 0.86975 0.35787 1.00471 0.0207 Uiso 1 2 calc R
H21 H -0.07557 0.83682 0.90106 0.0236 Uiso 1 2 calc R
H22 H 1.21843 0.94837 1.15186 0.0285 Uiso 1 2 calc R
H23 H 0.48061 0.95326 1.18035 0.0234 Uiso 1 2 calc R
H26 H 0.66774 0.63262 1.05214 0.0223 Uiso 1 2 calc R
H27 H 0.2823 1.00796 0.88181 0.0229 Uiso 1 2 calc R
H28 H 0.82139 0.55247 0.82601 0.0225 Uiso 1 2 calc R
H30 H 0.63882 0.3651 0.72634 0.0299 Uiso 1 2 calc R
H31 H 0.12684 0.87742 0.95735 0.0219 Uiso 1 2 calc R
H32 H 0.89064 0.48879 1.12491 0.0216 Uiso 1 2 calc R
H33 H 1.27105 0.78748 1.16798 0.0245 Uiso 1 2 calc R
H35 H 0.97561 0.3947 0.72094 0.0364 Uiso 1 2 calc R
H38 H -0.03049 0.64857 0.68754 0.0268 Uiso 1 2 calc R
H39 H 0.84036 0.68152 0.94695 0.0241 Uiso 1 2 calc R
H40 H 0.59149 0.54888 0.85955 0.0285 Uiso 1 2 calc R
H41 H 0.36092 1.14168 0.99871 0.0228 Uiso 1 2 calc R
H42 H 0.51417 0.67521 1.11234 0.0241 Uiso 1 2 calc R
H43 H 0.1731 0.69301 0.74157 0.0254 Uiso 1 2 calc R
H44 H 0.56577 0.3747 0.56908 0.0350 Uiso 1 2 calc R
H46 H 0.71208 1.15995 1.28289 0.0326 Uiso 1 2 calc R
H47 H 1.01928 0.98596 1.11982 0.0332 Uiso 1 2 calc R
H48 H 0.74789 0.83882 1.33689 0.0355 Uiso 1 2 calc R
H49 H 0.87429 0.86438 1.10456 0.0323 Uiso 1 2 calc R
H50 H 0.37512 1.1034 1.27516 0.0368 Uiso 1 2 calc R
H51 H 0.90299 0.79201 1.27867 0.0330 Uiso 1 2 calc R
H53A H -0.21345 0.59394 0.67843 0.0406 Uiso 1 2 calc R
H53B H -0.23459 0.68699 0.62631 0.0406 Uiso 1 2 calc R
H53C H -0.33373 0.64998 0.66579 0.0406 Uiso 1 2 calc R
H54A H 0.52951 0.4318 0.43356 0.0518 Uiso 1 2 calc R
H54B H 0.5428 0.31537 0.41689 0.0518 Uiso 1 2 calc R
H54C H 0.56018 0.38013 0.34435 0.0518 Uiso 1 2 calc R
H55 H 0.90428 0.40314 0.56441 0.0444 Uiso 1 2 calc R
H56 H 0.44215 1.08467 1.42938 0.0456 Uiso 1 2 calc R
H59 H 0.77999 1.15067 1.44014 0.0393 Uiso 1 2 calc R
H61A H 0.79092 1.19306 1.5965 0.0672 Uiso 1 2 calc R
H61B H 0.82174 1.08285 1.565 0.0672 Uiso 1 2 calc R
H61C H 0.78285 1.10931 1.6555 0.0672 Uiso 1 2 calc R
H63A H 0.5749 0.90771 1.34359 0.0592 Uiso 1 2 calc R
H63B H 0.59278 0.81313 1.3936 0.0592 Uiso 1 2 calc R
H63C H 0.4635 0.85384 1.35733 0.0592 Uiso 1 2 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)
;
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
C36 O1 C53 117.2(2) yes . .
C20 O2 C63 117.2(2) yes . .
C52 O3 C61 117.1(3) yes . .
C54 O4 C57 116.5(3) yes . .
O5B O5B C6 158(3) yes 2_556 .
C10 N1 C24 116.11(19) yes 2_767 .
C10 N1 C29 122.3(2) yes 2_767 .
C24 N1 C29 121.2(2) yes . .
C16 N5 C19 118.2(2) yes . .
C16 N5 C45 115.96(17) yes . .
C19 N5 C45 119.01(19) yes . .
C11 N8 C18 117.76(19) yes . .
C11 N8 C34 118.9(2) yes . .
C18 N8 C34 116.2(2) yes . .
C1 N58 C25 121.8(2) yes . 2_677
C1 N58 C37 121.3(2) yes . .
C25 N58 C37 116.83(18) yes 2_677 .
N58 C1 C23 120.6(2) yes . .
N58 C1 C41 121.1(2) yes . .
C23 C1 C41 118.1(2) yes . .
O6 C4 C2 121.4(4) yes . .
O6 C4 C3A 138.8(5) yes . .
O6 C4 C3B 99.4(5) yes . .
C2 C4 C3A 99.7(6) yes . .
C2 C4 C3B 139.1(7) yes . .
O5A C6 C5 116.1(5) yes . .
O5A C6 C7 124.2(7) yes . .
O5B C6 C5 132.5(11) yes . .
O5B C6 C7 87.1(9) yes . .
C5 C6 C7 119.0(6) yes . .
N1 C10 C33 119.2(2) yes 2_767 .
N1 C10 C34 121.0(2) yes 2_767 .
C33 C10 C34 119.7(2) yes . .
N8 C11 C26 121.4(2) yes . .
N8 C11 C51 120.3(2) yes . .
C26 C11 C51 118.3(3) yes . .
C16 C12 C23 121.1(2) yes . .
C25 C13 C40 121.2(3) yes . .
C15 C14 C45 121.3(3) yes . .
C14 C15 C40 120.0(3) yes . .
N5 C16 C12 120.8(2) yes . .
N5 C16 C27 120.3(2) yes . .
C12 C16 C27 118.9(2) yes . .
C29 C17 C32 120.1(2) yes . .
N8 C18 C32 120.2(2) yes . .
N8 C18 C39 121.0(2) yes . .
C32 C18 C39 118.8(2) yes . .
N5 C19 C31 121.09(19) yes . .
N5 C19 C43 120.8(2) yes . .
C31 C19 C43 118.1(2) yes . .
O2 C20 C42 115.6(2) yes . .
O2 C20 C48 124.7(2) yes . .
C42 C20 C48 119.7(3) yes . .
C31 C21 C36 120.8(3) yes . .
C33 C22 C47 119.2(3) yes . .
C1 C23 C12 120.4(2) yes . .
N1 C24 C30 120.7(3) yes . .
N1 C24 C35 120.1(2) yes . .
C30 C24 C35 119.2(2) yes . .
N58 C25 C13 118.3(2) yes 2_677 .
N58 C25 C45 122.2(2) yes 2_677 .
C13 C25 C45 119.4(2) yes . .
C11 C26 C42 120.8(2) yes . .
C16 C27 C41 120.6(2) yes . .
C29 C28 C39 120.3(2) yes . .
N1 C29 C17 121.2(2) yes . .
N1 C29 C28 120.3(2) yes . .
C17 C29 C28 118.4(2) yes . .
C24 C30 C44 121.1(3) yes . .
C19 C31 C21 121.0(2) yes . .
C17 C32 C18 121.0(2) yes . .
C10 C33 C22 121.1(2) yes . .
N8 C34 C10 121.1(2) yes . .
N8 C34 C49 120.3(2) yes . .
C10 C34 C49 118.5(2) yes . .
C24 C35 C55 120.3(3) yes . .
O1 C36 C21 115.6(2) yes . .
O1 C36 C38 125.3(2) yes . .
C21 C36 C38 119.1(2) yes . .
N58 C37 C46 120.1(3) yes . .
N58 C37 C50 121.1(2) yes . .
C46 C37 C50 118.8(3) yes . .
C36 C38 C43 120.1(2) yes . .
C18 C39 C28 121.1(2) yes . .
C13 C40 C15 119.3(2) yes . .
C1 C41 C27 120.7(2) yes . .
C20 C42 C26 120.4(2) yes . .
C19 C43 C38 120.9(3) yes . .
C30 C44 C57 119.0(3) yes . .
N5 C45 C14 120.2(2) yes . .
N5 C45 C25 121.0(2) yes . .
C14 C45 C25 118.8(2) yes . .
C37 C46 C59 121.4(3) yes . .
C22 C47 C49 120.5(3) yes . .
C20 C48 C51 119.7(3) yes . .
C34 C49 C47 120.9(3) yes . .
C37 C50 C56 120.5(3) yes . .
C11 C51 C48 121.0(2) yes . .
O3 C52 C56 116.1(3) yes . .
O3 C52 C59 123.8(3) yes . .
C56 C52 C59 120.0(3) yes . .
C35 C55 C57 120.1(3) yes . .
C50 C56 C52 119.9(4) yes . .
O4 C57 C44 124.3(3) yes . .
O4 C57 C55 115.4(3) yes . .
C44 C57 C55 120.3(3) yes . .
C46 C59 C52 119.1(3) yes . .
C4 C2 H2A 109.476 no . .
C4 C2 H2B 109.474 no . .
C4 C2 H2C 109.473 no . .
H2A C2 H2B 109.471 no . .
H2A C2 H2C 109.469 no . .
H2B C2 H2C 109.465 no . .
C4 C3A H3A 109.474 no . .
C4 C3A H3B 109.467 no . .
C4 C3A H3C 109.472 no . .
H3A C3A H3B 109.476 no . .
H3A C3A H3C 109.471 no . .
H3B C3A H3C 109.468 no . .
C4 C3B H3D 109.466 no . .
C4 C3B H3E 109.468 no . .
C4 C3B H3F 109.467 no . .
H3D C3B H3E 109.484 no . .
H3D C3B H3F 109.469 no . .
H3E C3B H3F 109.474 no . .
C6 C5 H5A 109.473 no . .
C6 C5 H5B 109.474 no . .
C6 C5 H5C 109.470 no . .
H5A C5 H5B 109.468 no . .
H5A C5 H5C 109.469 no . .
H5B C5 H5C 109.473 no . .
C6 C7 H7A 109.479 no . .
C6 C7 H7B 109.475 no . .
C6 C7 H7C 109.472 no . .
H7A C7 H7B 109.474 no . .
H7A C7 H7C 109.463 no . .
H7B C7 H7C 109.464 no . .
C16 C12 H12 119.474 no . .
C23 C12 H12 119.461 no . .
C25 C13 H13 119.421 no . .
C40 C13 H13 119.419 no . .
C15 C14 H14 119.364 no . .
C45 C14 H14 119.370 no . .
C14 C15 H15 119.982 no . .
C40 C15 H15 119.971 no . .
C29 C17 H17 119.933 no . .
C32 C17 H17 119.950 no . .
C31 C21 H21 119.592 no . .
C36 C21 H21 119.596 no . .
C33 C22 H22 120.387 no . .
C47 C22 H22 120.404 no . .
C1 C23 H23 119.782 no . .
C12 C23 H23 119.782 no . .
C11 C26 H26 119.593 no . .
C42 C26 H26 119.590 no . .
C16 C27 H27 119.716 no . .
C41 C27 H27 119.730 no . .
C29 C28 H28 119.846 no . .
C39 C28 H28 119.845 no . .
C24 C30 H30 119.474 no . .
C44 C30 H30 119.467 no . .
C19 C31 H31 119.508 no . .
C21 C31 H31 119.515 no . .
C17 C32 H32 119.515 no . .
C18 C32 H32 119.516 no . .
C10 C33 H33 119.450 no . .
C22 C33 H33 119.458 no . .
C24 C35 H35 119.840 no . .
C55 C35 H35 119.826 no . .
C36 C38 H38 119.947 no . .
C43 C38 H38 119.945 no . .
C18 C39 H39 119.469 no . .
C28 C39 H39 119.450 no . .
C13 C40 H40 120.332 no . .
C15 C40 H40 120.330 no . .
C1 C41 H41 119.662 no . .
C27 C41 H41 119.651 no . .
C20 C42 H42 119.789 no . .
C26 C42 H42 119.782 no . .
C19 C43 H43 119.543 no . .
C38 C43 H43 119.535 no . .
C30 C44 H44 120.465 no . .
C57 C44 H44 120.487 no . .
C37 C46 H46 119.282 no . .
C59 C46 H46 119.272 no . .
C22 C47 H47 119.736 no . .
C49 C47 H47 119.732 no . .
C20 C48 H48 120.138 no . .
C51 C48 H48 120.138 no . .
C34 C49 H49 119.552 no . .
C47 C49 H49 119.566 no . .
C37 C50 H50 119.742 no . .
C56 C50 H50 119.730 no . .
C11 C51 H51 119.483 no . .
C48 C51 H51 119.484 no . .
O1 C53 H53A 109.475 no . .
O1 C53 H53B 109.470 no . .
O1 C53 H53C 109.470 no . .
H53A C53 H53B 109.472 no . .
H53A C53 H53C 109.472 no . .
H53B C53 H53C 109.467 no . .
O4 C54 H54A 109.470 no . .
O4 C54 H54B 109.475 no . .
O4 C54 H54C 109.468 no . .
H54A C54 H54B 109.475 no . .
H54A C54 H54C 109.474 no . .
H54B C54 H54C 109.466 no . .
C35 C55 H55 119.966 no . .
C57 C55 H55 119.971 no . .
C50 C56 H56 120.030 no . .
C52 C56 H56 120.023 no . .
C46 C59 H59 120.427 no . .
C52 C59 H59 120.434 no . .
O3 C61 H61A 109.473 no . .
O3 C61 H61B 109.475 no . .
O3 C61 H61C 109.473 no . .
H61A C61 H61B 109.469 no . .
H61A C61 H61C 109.468 no . .
H61B C61 H61C 109.469 no . .
O2 C63 H63A 109.476 no . .
O2 C63 H63B 109.462 no . .
O2 C63 H63C 109.474 no . .
H63A C63 H63B 109.467 no . .
H63A C63 H63C 109.475 no . .
H63B C63 H63C 109.473 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
O1 C36 1.373(3) yes .
O1 C53 1.423(3) yes .
O2 C20 1.379(4) yes .
O2 C63 1.417(4) yes .
O3 C52 1.378(4) yes .
O3 C61 1.421(5) yes .
O4 C54 1.427(4) yes .
O4 C57 1.377(4) yes .
O5A C6 1.233(9) yes .
O5B O5B 1.36(4) yes 2_556
O5B C6 1.57(3) yes .
O6 C4 1.380(8) yes .
N1 C10 1.433(3) yes 2_767
N1 C24 1.431(3) yes .
N1 C29 1.399(3) yes .
N5 C16 1.436(3) yes .
N5 C19 1.423(3) yes .
N5 C45 1.430(3) yes .
N8 C11 1.421(4) yes .
N8 C18 1.445(3) yes .
N8 C34 1.423(3) yes .
N58 C1 1.397(3) yes .
N58 C25 1.434(3) yes 2_677
N58 C37 1.430(3) yes .
C1 C23 1.409(4) yes .
C1 C41 1.404(3) yes .
C2 C4 1.330(7) yes .
C3A C4 1.597(9) yes .
C3B C4 1.546(7) yes .
C5 C6 1.490(10) yes .
C6 C7 1.503(7) yes .
C10 C33 1.398(4) yes .
C10 C34 1.406(4) yes .
C11 C26 1.392(3) yes .
C11 C51 1.400(4) yes .
C12 C16 1.393(3) yes .
C12 C23 1.382(3) yes .
C13 C25 1.399(4) yes .
C13 C40 1.392(4) yes .
C14 C15 1.390(4) yes .
C14 C45 1.397(4) yes .
C15 C40 1.392(4) yes .
C16 C27 1.393(4) yes .
C17 C29 1.407(4) yes .
C17 C32 1.390(3) yes .
C18 C32 1.393(4) yes .
C18 C39 1.388(4) yes .
C19 C31 1.403(4) yes .
C19 C43 1.399(3) yes .
C20 C42 1.388(4) yes .
C20 C48 1.387(4) yes .
C21 C31 1.383(3) yes .
C21 C36 1.392(3) yes .
C22 C33 1.388(4) yes .
C22 C47 1.388(4) yes .
C24 C30 1.386(4) yes .
C24 C35 1.398(5) yes .
C25 C45 1.411(4) yes .
C26 C42 1.392(4) yes .
C27 C41 1.390(3) yes .
C28 C29 1.405(4) yes .
C28 C39 1.387(3) yes .
C30 C44 1.398(4) yes .
C34 C49 1.403(4) yes .
C35 C55 1.385(4) yes .
C36 C38 1.393(4) yes .
C37 C46 1.379(4) yes .
C37 C50 1.395(5) yes .
C38 C43 1.400(4) yes .
C44 C57 1.392(5) yes .
C46 C59 1.398(4) yes .
C47 C49 1.387(4) yes .
C48 C51 1.398(5) yes .
C50 C56 1.385(4) yes .
C52 C56 1.397(5) yes .
C52 C59 1.382(5) yes .
C55 C57 1.393(4) yes .
C2 H2A 0.980 no .
C2 H2B 0.980 no .
C2 H2C 0.980 no .
C3A H3A 0.980 no .
C3A H3B 0.980 no .
C3A H3C 0.980 no .
C3B H3D 0.980 no .
C3B H3E 0.980 no .
C3B H3F 0.980 no .
C5 H5A 0.980 no .
C5 H5B 0.980 no .
C5 H5C 0.980 no .
C7 H7A 0.980 no .
C7 H7B 0.980 no .
C7 H7C 0.980 no .
C12 H12 0.950 no .
C13 H13 0.950 no .
C14 H14 0.950 no .
C15 H15 0.950 no .
C17 H17 0.950 no .
C21 H21 0.950 no .
C22 H22 0.950 no .
C23 H23 0.950 no .
C26 H26 0.950 no .
C27 H27 0.950 no .
C28 H28 0.950 no .
C30 H30 0.950 no .
C31 H31 0.950 no .
C32 H32 0.950 no .
C33 H33 0.950 no .
C35 H35 0.950 no .
C38 H38 0.950 no .
C39 H39 0.950 no .
C40 H40 0.950 no .
C41 H41 0.950 no .
C42 H42 0.950 no .
C43 H43 0.950 no .
C44 H44 0.950 no .
C46 H46 0.950 no .
C47 H47 0.950 no .
C48 H48 0.950 no .
C49 H49 0.950 no .
C50 H50 0.950 no .
C51 H51 0.950 no .
C53 H53A 0.980 no .
C53 H53B 0.980 no .
C53 H53C 0.980 no .
C54 H54A 0.980 no .
C54 H54B 0.980 no .
C54 H54C 0.980 no .
C55 H55 0.950 no .
C56 H56 0.950 no .
C59 H59 0.950 no .
C61 H61A 0.980 no .
C61 H61B 0.980 no .
C61 H61C 0.980 no .
C63 H63A 0.980 no .
C63 H63B 0.980 no .
C63 H63C 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
O5B C7 3.17(3) no 2_556
N1 N8 2.880(3) no 2_767
N1 C18 3.141(3) no 2_767
N1 C32 3.399(3) no 2_767
N5 N58 2.913(3) no 2_677
N5 C1 3.525(3) no 2_677
N5 C46 3.425(4) no 2_677
N8 C29 3.537(4) no 2_767
N8 C35 3.442(3) no 2_767
N58 C16 3.193(4) no 2_677
N58 C27 3.492(4) no 2_677
C1 C13 3.344(4) no 2_677
C1 C16 2.815(3) no .
C1 C16 3.196(4) no 2_677
C1 C27 3.208(4) no 2_677
C1 C45 3.357(4) no 2_677
C1 C46 3.529(3) no .
C1 C50 3.105(4) no .
C10 C17 2.900(3) no 2_767
C10 C18 3.109(3) no .
C10 C30 3.345(4) no 2_767
C10 C35 3.189(4) no 2_767
C10 C47 2.787(4) no .
C11 C20 2.808(4) no .
C11 C32 3.257(4) no .
C11 C39 3.376(4) no .
C11 C49 2.918(4) no .
C12 C19 3.398(3) no .
C12 C31 3.565(3) no .
C12 C41 2.773(4) no .
C12 C41 3.287(4) no 2_677
C12 C45 2.965(3) no .
C13 C14 2.770(4) no .
C13 C37 3.203(4) no 2_677
C13 C41 3.491(3) no 2_677
C14 C16 3.450(4) no .
C14 C19 2.940(4) no .
C14 C43 3.153(3) no .
C15 C25 2.798(4) no .
C16 C25 3.125(4) no .
C16 C31 2.832(3) no .
C16 C41 3.363(4) no 2_677
C17 C18 3.346(4) no 2_767
C17 C28 3.404(3) no 2_767
C17 C29 3.574(3) no 2_767
C17 C32 3.586(4) no 2_767
C17 C33 3.507(3) no 2_767
C17 C39 2.777(4) no .
C17 C39 3.282(4) no 2_767
C18 C26 2.834(4) no .
C18 C29 2.813(3) no .
C18 C29 3.185(4) no 2_767
C18 C49 3.477(4) no .
C19 C27 3.231(3) no .
C19 C36 2.818(3) no .
C21 C43 2.773(4) no .
C22 C34 2.813(4) no .
C23 C27 2.780(4) no .
C23 C27 3.273(4) no 2_677
C23 C37 2.890(3) no .
C23 C41 3.436(4) no 2_677
C23 C50 3.231(4) no .
C24 C28 2.880(3) no .
C24 C33 3.189(4) no 2_767
C24 C34 3.341(3) no 2_767
C24 C57 2.789(4) no .
C25 C41 2.892(3) no 2_677
C25 C46 3.046(4) no 2_677
C25 C50 3.512(5) no 2_677
C26 C32 3.462(4) no .
C26 C39 3.498(4) no .
C26 C48 2.780(4) no .
C27 C31 3.373(4) no .
C27 C45 3.560(4) no .
C28 C30 3.442(3) no .
C28 C32 2.776(4) no .
C28 C32 3.279(4) no 2_767
C29 C30 3.209(3) no .
C29 C32 3.149(4) no 2_767
C29 C33 3.347(4) no 2_767
C29 C34 3.372(4) no 2_767
C29 C35 3.455(4) no .
C30 C55 2.773(5) no .
C31 C38 2.778(3) no .
C32 C34 3.545(3) no .
C33 C49 2.770(4) no .
C34 C35 3.591(4) no 2_767
C34 C39 2.988(3) no .
C34 C51 2.970(5) no .
C35 C44 2.789(4) no .
C37 C45 3.370(4) no 2_677
C37 C52 2.791(4) no .
C38 C53 2.834(4) no .
C40 C45 2.812(4) no .
C42 C51 2.768(4) no .
C43 C45 2.961(3) no .
C44 C54 2.803(4) no .
C45 C46 3.476(4) no 2_677
C46 C56 2.763(5) no .
C48 C63 2.819(6) no .
C49 C51 3.156(5) no .
C50 C59 2.781(4) no .
C59 C61 2.800(5) no .
O1 C28 3.367(4) no 1_455
O1 C39 3.493(4) no 1_455
O2 C23 3.513(4) no .
O3 C63 3.307(6) no 2_678
O4 O6 3.279(5) no .
O4 C2 3.485(5) no .
O4 C3A 3.393(9) no .
O4 C3B 3.279(9) no .
O4 C4 3.061(6) no .
O4 C59 3.484(4) no 1_544
O5A C2 3.596(11) no 2_666
O6 O4 3.279(5) no .
O6 C53 3.470(6) no 1_655
O6 C54 3.532(5) no .
C2 O4 3.485(5) no .
C2 O5A 3.596(11) no 2_666
C3A O4 3.393(9) no .
C3B O4 3.279(9) no .
C3B C15 3.302(7) no 2_666
C3B C20 3.536(8) no 1_554
C3B C54 3.486(10) no .
C4 O4 3.061(6) no .
C5 C61 3.538(7) no 2_667
C12 C22 3.523(4) no 1_455
C12 C33 3.579(4) no 1_455
C13 C39 3.598(4) no .
C15 C3B 3.302(7) no 2_666
C20 C3B 3.536(8) no 1_556
C22 C12 3.523(4) no 1_655
C22 C31 3.585(4) no 1_655
C23 O2 3.513(4) no .
C28 O1 3.367(4) no 1_655
C28 C40 3.589(4) no .
C31 C22 3.585(4) no 1_455
C33 C12 3.579(4) no 1_655
C39 O1 3.493(4) no 1_655
C39 C13 3.598(4) no .
C39 C40 3.515(4) no .
C40 C28 3.589(4) no .
C40 C39 3.515(4) no .
C53 O6 3.470(6) no 1_455
C54 O6 3.532(5) no .
C54 C3B 3.486(10) no .
C56 C63 3.581(6) no .
C59 O4 3.484(4) no 1_566
C61 C5 3.538(7) no 2_667
C63 O3 3.307(6) no 2_678
C63 C56 3.581(6) no .
O1 H21 2.4880 no .
O1 H38 2.6784 no .
O2 H42 2.4923 no .
O2 H48 2.6677 no .
O3 H56 2.5146 no .
O3 H59 2.6511 no .
O4 H44 2.6694 no .
O4 H55 2.4937 no .
O5A H5A 2.8489 no .
O5A H5B 2.3849 no .
O5A H5C 3.0228 no .
O5A H7A 2.7643 no .
O5A H7B 2.6507 no .
O5A H7B 3.2699 no 2_556
O5A H7C 3.1796 no .
O5B H5A 2.9361 no .
O5B H5B 3.2395 no .
O5B H5C 3.5113 no .
O5B H7A 2.8173 no .
O5B H7B 1.8659 no .
O5B H7B 2.5878 no 2_556
O5B H7C 2.7785 no .
O6 H2A 2.4339 no .
O6 H2B 2.8371 no .
O6 H2C 3.1113 no .
O6 H3A 3.0488 no .
O6 H3B 3.4764 no .
O6 H3C 3.1606 no .
O6 H3D 2.9339 no .
O6 H3E 2.8482 no .
O6 H3F 2.1476 no .
N1 H17 2.6372 no .
N1 H28 2.6170 no .
N1 H30 2.6155 no .
N1 H32 3.4134 no 2_767
N1 H33 2.6003 no 2_767
N1 H35 2.6221 no .
N5 H12 2.6290 no .
N5 H14 2.6155 no .
N5 H27 2.6236 no .
N5 H31 2.6354 no .
N5 H43 2.6255 no .
N5 H46 2.6694 no 2_677
N8 H26 2.6305 no .
N8 H32 2.6246 no .
N8 H35 2.7566 no 2_767
N8 H39 2.6336 no .
N8 H49 2.6210 no .
N8 H51 2.6149 no .
N58 H13 2.5833 no 2_677
N58 H23 2.6228 no .
N58 H27 3.5141 no 2_677
N58 H41 2.6277 no .
N58 H46 2.5942 no .
N58 H50 2.6348 no .
C1 H12 3.2771 no .
C1 H13 3.3522 no 2_677
C1 H27 3.2823 no .
C1 H27 3.4306 no 2_677
C1 H50 2.9798 no .
C2 H3A 2.9694 no .
C2 H3B 2.1953 no .
C2 H3C 2.8140 no .
C2 H3D 2.9857 no .
C2 H3E 3.0457 no .
C2 H3F 3.3893 no .
C3A H2A 3.1045 no .
C3A H2B 2.6224 no .
C3A H2C 2.1461 no .
C3B H2A 3.3955 no .
C3B H2B 3.1228 no .
C3B H2C 2.8801 no .
C5 H7A 3.0746 no .
C5 H7B 3.3053 no .
C5 H7C 2.6094 no .
C7 H5A 2.9796 no .
C7 H5B 3.3534 no .
C7 H5C 2.6551 no .
C10 H17 2.6026 no 2_767
C10 H22 3.2830 no .
C10 H30 3.4464 no 2_767
C10 H35 3.1896 no 2_767
C10 H49 3.2738 no .
C11 H32 3.2221 no .
C11 H35 3.2071 no 2_767
C11 H39 3.4233 no .
C11 H42 3.2739 no .
C11 H48 3.2906 no .
C11 H49 2.6659 no .
C12 H27 3.2575 no .
C12 H31 3.0308 no .
C12 H41 3.2517 no 2_677
C13 H15 3.2623 no .
C13 H41 2.9343 no 2_677
C14 H12 3.0885 no .
C14 H40 3.2689 no .
C14 H43 2.8996 no .
C15 H13 3.2587 no .
C16 H14 3.5838 no .
C16 H23 3.2696 no .
C16 H31 2.4950 no .
C16 H41 3.2705 no .
C16 H41 3.5198 no 2_677
C16 H46 3.5933 no 2_677
C17 H28 3.2755 no .
C17 H33 3.5375 no 2_767
C18 H17 3.2762 no .
C18 H17 3.4752 no 2_767
C18 H26 2.5020 no .
C18 H28 3.2694 no .
C18 H35 3.4534 no 2_767
C19 H12 3.4606 no .
C19 H14 2.6962 no .
C19 H21 3.2777 no .
C19 H27 3.1870 no .
C19 H38 3.2888 no .
C19 H46 3.0446 no 2_677
C20 H26 3.2661 no .
C20 H51 3.2633 no .
C20 H63A 2.6158 no .
C20 H63B 2.6232 no .
C20 H63C 3.2036 no .
C21 H38 3.2606 no .
C22 H49 3.2629 no .
C23 H27 3.2997 no 2_677
C23 H41 3.2732 no .
C23 H41 3.5847 no 2_677
C23 H50 3.1409 no .
C24 H28 2.5587 no .
C24 H33 3.1894 no 2_767
C24 H44 3.2795 no .
C24 H55 3.2713 no .
C25 H14 3.2749 no .
C25 H40 3.2872 no .
C25 H41 2.5971 no 2_677
C25 H43 3.5738 no .
C25 H46 2.9095 no 2_677
C26 H32 3.5257 no .
C26 H39 3.5819 no .
C26 H49 3.4761 no .
C26 H51 3.2555 no .
C27 H12 3.2559 no .
C27 H23 3.5507 no 2_677
C27 H31 2.9434 no .
C28 H17 3.2758 no .
C28 H17 3.5263 no 2_767
C28 H30 3.4596 no .
C28 H32 3.3016 no 2_767
C29 H30 3.1358 no .
C29 H32 3.2789 no .
C29 H32 3.3705 no 2_767
C29 H33 3.3457 no 2_767
C29 H35 3.5483 no .
C29 H39 3.2767 no .
C30 H28 3.0201 no .
C30 H33 3.2537 no 2_767
C30 H35 3.2590 no .
C31 H14 3.5687 no .
C31 H27 3.3967 no .
C31 H43 3.2628 no .
C32 H26 3.0711 no .
C32 H28 3.5774 no 2_767
C32 H35 3.3193 no 2_767
C32 H39 3.2509 no .
C33 H17 2.9644 no 2_767
C33 H30 3.4478 no 2_767
C33 H47 3.2525 no .
C34 H17 3.3057 no 2_767
C34 H33 3.2809 no .
C34 H35 3.2270 no 2_767
C34 H39 2.8430 no .
C34 H47 3.2808 no .
C34 H51 2.7473 no .
C35 H28 3.1336 no .
C35 H30 3.2585 no .
C35 H32 3.3936 no 2_767
C35 H51 3.4818 no 2_767
C36 H31 3.2656 no .
C36 H43 3.2742 no .
C36 H53A 2.6117 no .
C36 H53B 2.6300 no .
C36 H53C 3.2022 no .
C37 H13 3.1941 no 2_677
C37 H23 2.5735 no .
C37 H56 3.2702 no .
C37 H59 3.2762 no .
C38 H21 3.2589 no .
C38 H53A 2.7227 no .
C38 H53B 2.8063 no .
C39 H17 3.2159 no 2_767
C39 H26 2.9369 no .
C39 H32 3.2506 no .
C40 H14 3.2632 no .
C41 H13 3.5313 no 2_677
C41 H23 3.2735 no .
C42 H48 3.2593 no .
C43 H14 2.9192 no .
C43 H31 3.2619 no .
C43 H46 2.9637 no 2_677
C44 H54A 2.7446 no .
C44 H54B 2.7151 no .
C44 H55 3.2716 no .
C45 H12 2.8039 no .
C45 H13 3.2823 no .
C45 H15 3.2827 no .
C45 H41 3.3023 no 2_677
C45 H43 2.7161 no .
C45 H46 2.9421 no 2_677
C46 H23 3.3446 no .
C46 H43 3.3660 no 2_677
C46 H50 3.2464 no .
C47 H33 3.2507 no .
C48 H42 3.2571 no .
C48 H63A 2.7408 no .
C48 H63B 2.7560 no .
C49 H22 3.2681 no .
C49 H39 3.1655 no .
C49 H51 2.9500 no .
C50 H13 3.5226 no 2_677
C50 H23 2.7754 no .
C50 H46 3.2461 no .
C51 H26 3.2573 no .
C51 H35 3.2682 no 2_767
C51 H49 2.9103 no .
C52 H46 3.2516 no .
C52 H50 3.2656 no .
C52 H61A 2.6268 no .
C52 H61B 2.6128 no .
C52 H61C 3.2039 no .
C53 H38 2.5439 no .
C54 H44 2.5086 no .
C55 H44 3.2749 no .
C56 H59 3.2688 no .
C57 H30 3.2611 no .
C57 H35 3.2635 no .
C57 H54A 2.6394 no .
C57 H54B 2.5917 no .
C57 H54C 3.2016 no .
C59 H56 3.2645 no .
C59 H61A 2.7840 no .
C59 H61B 2.6766 no .
C61 H59 2.4982 no .
C63 H48 2.5235 no .
H2A H3B 3.0812 no .
H2B H3A 3.5119 no .
H2B H3B 2.5361 no .
H2B H3C 2.8850 no .
H2B H3D 3.5507 no .
H2B H3E 3.1854 no .
H2C H3A 2.7926 no .
H2C H3B 1.7064 no .
H2C H3C 2.8586 no .
H2C H3D 2.8522 no .
H2C H3E 3.2306 no .
H5A H7B 3.5490 no .
H5A H7C 2.8198 no .
H5B H7C 3.5285 no .
H5C H7A 2.9614 no .
H5C H7B 3.5411 no .
H5C H7C 2.4662 no .
H12 H14 3.0686 no .
H12 H23 2.3214 no .
H12 H31 3.2843 no .
H12 H41 3.3629 no 2_677
H13 H40 2.3387 no .
H13 H41 3.0494 no 2_677
H13 H50 3.3087 no 2_677
H14 H15 2.3306 no .
H14 H43 2.9022 no .
H15 H40 2.3461 no .
H17 H32 2.3328 no .
H17 H33 3.0787 no 2_767
H17 H39 3.3555 no 2_767
H21 H31 2.3204 no .
H22 H33 2.3354 no .
H22 H47 2.3400 no .
H23 H27 3.3133 no 2_677
H23 H50 2.8684 no .
H26 H32 3.3333 no .
H26 H39 3.1189 no .
H26 H42 2.3328 no .
H27 H31 3.1595 no .
H27 H41 2.3310 no .
H27 H46 3.1833 no 2_677
H28 H30 3.2182 no .
H28 H32 3.3382 no 2_767
H28 H35 3.3942 no .
H28 H39 2.3272 no .
H30 H33 2.8745 no 2_767
H30 H44 2.3470 no .
H32 H35 2.6880 no 2_767
H35 H51 2.9548 no 2_767
H35 H55 2.3320 no .
H38 H43 2.3430 no .
H38 H53A 2.2511 no .
H38 H53B 2.4087 no .
H38 H53C 3.5125 no .
H39 H49 3.1507 no .
H43 H46 2.5761 no 2_677
H44 H54A 2.2764 no .
H44 H54B 2.3038 no .
H44 H54C 3.4783 no .
H46 H59 2.3437 no .
H47 H49 2.3273 no .
H48 H51 2.3430 no .
H48 H63A 2.2928 no .
H48 H63B 2.3218 no .
H48 H63C 3.4940 no .
H49 H51 2.9459 no .
H50 H56 2.3314 no .
H59 H61A 2.3663 no .
H59 H61B 2.2011 no .
H59 H61C 3.4656 no .
O1 H5C 2.9793 no 2_566
O1 H13 2.7006 no 1_455
O1 H28 2.6636 no 1_455
O1 H39 2.9185 no 1_455
O1 H50 3.2327 no 2_577
O2 H3F 3.5756 no 1_556
O2 H12 3.0566 no .
O2 H23 2.7964 no .
O2 H30 2.8341 no 2_667
O2 H33 2.8483 no 1_455
O3 H5A 2.8385 no 2_667
O3 H56 2.9369 no 2_678
O3 H63A 3.5834 no .
O3 H63B 3.5109 no 2_678
O3 H63C 2.4112 no 2_678
O4 H2A 3.4352 no .
O4 H2C 3.3226 no .
O4 H3A 2.9722 no .
O4 H3B 3.5884 no .
O4 H3D 2.8766 no .
O4 H3F 3.3788 no .
O4 H59 3.4957 no 1_544
O5A H2B 2.7151 no 2_666
O5A H48 3.1115 no 2_667
O5A H51 3.3647 no 2_667
O5A H59 2.7934 no 1_444
O5A H61B 3.1593 no 1_444
O5B H48 3.5739 no 2_667
O5B H59 3.0329 no 1_444
O5B H61B 2.9003 no 1_444
O5B H61B 2.8466 no 2_667
O6 H5B 2.7787 no 2_666
O6 H44 2.8276 no 2_666
O6 H53B 2.7596 no 1_655
O6 H53C 3.5249 no 1_655
O6 H54A 3.1669 no .
O6 H54C 3.5652 no .
O6 H63B 2.8591 no 1_554
N8 H3C 3.5894 no 1_556
C1 H22 3.3681 no 1_455
C2 H2C 3.0472 no 2_766
C2 H5B 3.1616 no 2_666
C2 H38 3.0767 no 1_655
C2 H53B 3.1337 no 1_655
C2 H55 3.1855 no .
C2 H55 2.8271 no 2_766
C3A H35 3.2457 no 2_766
C3A H43 3.1013 no 2_666
C3A H54C 3.5493 no .
C3A H55 3.4602 no 2_766
C3B H15 3.2437 no 2_666
C3B H54C 2.9904 no .
C4 H5B 3.2173 no 2_666
C4 H53B 3.3574 no 1_655
C4 H54C 3.5994 no .
C5 H2B 3.5028 no 2_666
C5 H48 3.4306 no 2_667
C5 H53B 2.8962 no 2_566
C5 H56 3.1816 no 1_544
C5 H61B 2.9677 no 2_667
C5 H61C 3.4479 no 2_667
C5 H63B 3.1949 no 2_667
C6 H2B 3.3829 no 2_666
C6 H59 3.4137 no 1_444
C6 H61B 2.9848 no 2_667
C7 H46 3.3888 no 1_444
C7 H47 3.5871 no 1_444
C7 H51 3.5290 no 1_444
C7 H59 3.3532 no 1_444
C7 H61B 3.1763 no 2_667
C10 H61C 3.3531 no 2_778
C11 H3C 2.9498 no 1_556
C11 H3E 3.0003 no 1_556
C11 H41 3.5624 no 2_677
C12 H22 3.0238 no 1_455
C12 H33 3.1127 no 1_455
C12 H42 3.3941 no .
C13 H26 3.2594 no .
C13 H39 3.2401 no .
C13 H53C 3.4331 no 1_655
C13 H54C 2.8923 no 2_666
C14 H3A 3.1868 no 2_666
C14 H3D 3.2198 no 2_666
C14 H17 3.5133 no 2_667
C14 H32 3.4449 no 2_667
C14 H42 3.1923 no .
C15 H3A 3.0872 no 2_666
C15 H3C 3.5612 no 2_666
C15 H3D 3.0584 no 2_666
C15 H3E 3.2146 no 2_666
C15 H3F 3.0755 no 2_666
C15 H15 3.5103 no 2_667
C15 H26 3.0430 no .
C15 H26 3.5072 no 2_667
C15 H42 3.3013 no .
C15 H42 3.5375 no 2_667
C17 H14 2.8830 no 2_667
C19 H7A 3.0819 no 2_566
C19 H17 3.3348 no 2_667
C20 H3C 3.4469 no 1_556
C20 H3E 2.9936 no 1_556
C20 H3F 3.3228 no 1_556
C20 H12 3.2607 no .
C20 H23 3.1799 no .
C21 H17 3.4099 no 2_667
C21 H39 2.9754 no 1_455
C21 H47 2.8253 no 2_677
C22 H7C 3.5408 no 1_666
C22 H12 3.5489 no 1_655
C22 H31 2.7961 no 1_655
C22 H61C 2.9605 no 2_778
C23 H22 2.8670 no 1_455
C23 H33 3.4821 no 1_455
C23 H63A 3.5557 no .
C24 H53A 3.2505 no 1_655
C24 H61A 3.0423 no 1_544
C25 H54C 3.3169 no 2_666
C26 H3C 3.1732 no 1_556
C26 H3E 2.9587 no 1_556
C26 H15 2.8583 no 2_667
C26 H41 3.2240 no 2_677
C27 H49 3.0236 no 2_677
C28 H13 3.4277 no .
C28 H40 2.8371 no .
C28 H53A 3.3070 no 1_655
C29 H40 3.3608 no .
C30 H53A 3.3075 no 1_655
C30 H61A 3.1106 no 1_544
C30 H63C 3.4696 no 2_667
C31 H7A 3.4603 no 2_566
C31 H17 3.1454 no 2_667
C31 H47 2.8813 no 2_677
C32 H14 2.9123 no 2_667
C33 H12 3.2320 no 1_655
C33 H31 3.2661 no 1_655
C33 H61C 2.9005 no 2_778
C35 H3B 3.3578 no 2_766
C35 H53A 3.0941 no 1_655
C35 H61A 2.9246 no 1_544
C36 H5C 3.0594 no 2_566
C36 H28 3.0725 no 1_455
C36 H39 3.1500 no 1_455
C37 H54B 3.1751 no 1_566
C37 H54C 3.4295 no 1_566
C37 H63A 3.4883 no .
C38 H2A 3.0836 no 1_455
C38 H3B 3.3990 no 2_666
C38 H5C 3.3669 no 2_566
C38 H7A 3.2889 no 2_566
C38 H28 3.5608 no 1_455
C38 H32 3.5279 no 2_667
C39 H13 3.1671 no .
C39 H21 3.4899 no 1_655
C39 H40 3.0333 no .
C40 H3A 3.5385 no 2_666
C40 H3D 3.4434 no 2_666
C40 H3F 3.0880 no 2_666
C40 H26 2.7833 no .
C40 H39 3.5292 no .
C40 H54C 3.1634 no 2_666
C41 H49 3.1090 no 2_677
C42 H3C 3.4071 no 1_556
C42 H3E 2.9495 no 1_556
C42 H3F 3.3989 no 1_556
C42 H12 2.9495 no .
C42 H15 2.9316 no 2_667
C42 H41 3.5193 no 2_677
C43 H3A 3.3654 no 2_666
C43 H3B 3.3635 no 2_666
C43 H3D 3.4989 no 2_666
C43 H7A 2.9717 no 2_566
C43 H32 3.5276 no 2_667
C44 H53A 3.2509 no 1_655
C44 H54A 3.3779 no 2_666
C44 H61A 3.0670 no 1_544
C46 H7A 3.2576 no 1_666
C46 H54B 3.1803 no 1_566
C46 H54C 3.4472 no 1_566
C46 H63A 3.5567 no .
C47 H7C 2.9055 no 1_666
C47 H21 3.3524 no 1_655
C47 H21 3.4714 no 2_677
C47 H31 3.0810 no 1_655
C47 H61C 3.4620 no 2_778
C48 H3C 3.2421 no 1_556
C48 H3E 3.0306 no 1_556
C48 H7B 3.4236 no 1_666
C49 H7C 3.2300 no 1_666
C49 H21 3.2575 no 1_655
C49 H27 3.4513 no 2_677
C50 H22 3.5922 no 1_455
C50 H54B 3.0366 no 1_566
C50 H63A 3.1822 no .
C51 H3C 2.9673 no 1_556
C51 H3E 3.0141 no 1_556
C51 H7B 3.3894 no 1_666
C52 H5A 3.5260 no 2_667
C52 H54B 2.9827 no 1_566
C52 H63A 3.0069 no .
C52 H63C 3.3982 no 2_678
C53 H2A 2.9374 no 1_455
C53 H5B 3.4737 no 2_566
C53 H5C 3.0860 no 2_566
C53 H13 3.2006 no 1_455
C53 H28 2.8412 no 1_455
C53 H54A 3.3707 no 2_566
C53 H54B 3.3917 no 2_566
C54 H3A 3.3076 no .
C54 H3D 3.1615 no .
C54 H3F 3.1938 no .
C54 H53C 2.7113 no 2_566
C55 H2A 3.2286 no .
C55 H2B 3.2281 no 2_766
C55 H2C 3.3545 no .
C55 H2C 3.3000 no 2_766
C55 H3B 3.3174 no 2_766
C55 H53A 3.0306 no 1_655
C55 H61A 2.8651 no 1_544
C56 H5A 3.4855 no 1_566
C56 H54B 2.9569 no 1_566
C56 H63A 2.9129 no .
C56 H63C 3.3584 no .
C57 H2A 3.5262 no .
C57 H53A 3.1153 no 1_655
C57 H61A 2.9307 no 1_544
C59 H7A 3.4954 no 1_666
C59 H7B 3.5208 no 1_666
C59 H54B 3.0753 no 1_566
C59 H63A 3.3622 no .
C61 H5A 2.7228 no 2_667
C61 H7C 3.3149 no 2_667
C61 H63C 3.1126 no 2_678
C63 H5A 3.5528 no 2_667
C63 H5B 3.4930 no 2_667
C63 H23 3.0635 no .
C63 H30 3.3852 no 2_667
C63 H33 3.4862 no 1_455
C63 H56 3.4201 no 2_678
H2A O4 3.4352 no .
H2A C38 3.0836 no 1_655
H2A C53 2.9374 no 1_655
H2A C55 3.2286 no .
H2A C57 3.5262 no .
H2A H2C 3.1752 no 2_766
H2A H3B 3.4091 no 2_766
H2A H5B 2.9767 no 2_666
H2A H38 2.2130 no 1_655
H2A H53A 2.7081 no 1_655
H2A H53B 2.3130 no 1_655
H2A H55 2.9109 no .
H2A H55 3.4734 no 2_766
H2B O5A 2.7151 no 2_666
H2B C5 3.5028 no 2_666
H2B C6 3.3829 no 2_666
H2B C55 3.2281 no 2_766
H2B H2C 3.4007 no 2_766
H2B H5B 2.8298 no 2_666
H2B H35 3.5022 no 2_766
H2B H38 3.2770 no 1_655
H2B H53B 3.4750 no 1_655
H2B H55 2.4021 no 2_766
H2C O4 3.3226 no .
H2C C2 3.0472 no 2_766
H2C C55 3.3545 no .
H2C C55 3.3000 no 2_766
H2C H2A 3.1752 no 2_766
H2C H2B 3.4007 no 2_766
H2C H2C 2.2176 no 2_766
H2C H3B 3.2371 no 2_766
H2C H38 3.4033 no 1_655
H2C H55 2.6598 no .
H2C H55 2.3954 no 2_766
H3A O4 2.9722 no .
H3A C14 3.1868 no 2_666
H3A C15 3.0872 no 2_666
H3A C40 3.5385 no 2_666
H3A C43 3.3654 no 2_666
H3A C54 3.3076 no .
H3A H14 3.4205 no 2_666
H3A H15 3.2570 no 2_666
H3A H43 2.5593 no 2_666
H3A H54C 2.7548 no .
H3B O4 3.5884 no .
H3B C35 3.3578 no 2_766
H3B C38 3.3990 no 2_666
H3B C43 3.3635 no 2_666
H3B C55 3.3174 no 2_766
H3B H2A 3.4091 no 2_766
H3B H2C 3.2371 no 2_766
H3B H32 3.5064 no 1_554
H3B H35 2.8035 no 2_766
H3B H38 2.8621 no 2_666
H3B H43 2.7972 no 2_666
H3B H55 2.7260 no 2_766
H3C N8 3.5894 no 1_554
H3C C11 2.9498 no 1_554
H3C C15 3.5612 no 2_666
H3C C20 3.4469 no 1_554
H3C C26 3.1732 no 1_554
H3C C42 3.4071 no 1_554
H3C C48 3.2421 no 1_554
H3C C51 2.9673 no 1_554
H3C H15 3.2871 no 2_666
H3C H32 3.0714 no 1_554
H3C H35 2.8060 no 2_766
H3C H43 3.5871 no 2_666
H3C H51 3.3621 no 1_554
H3D O4 2.8766 no .
H3D C14 3.2198 no 2_666
H3D C15 3.0584 no 2_666
H3D C40 3.4434 no 2_666
H3D C43 3.4989 no 2_666
H3D C54 3.1615 no .
H3D H14 3.4988 no 2_666
H3D H15 3.2402 no 2_666
H3D H43 2.6735 no 2_666
H3D H54A 3.5906 no .
H3D H54C 2.6023 no .
H3E C11 3.0003 no 1_554
H3E C15 3.2146 no 2_666
H3E C20 2.9936 no 1_554
H3E C26 2.9587 no 1_554
H3E C42 2.9495 no 1_554
H3E C48 3.0306 no 1_554
H3E C51 3.0141 no 1_554
H3E H15 2.9090 no 2_666
H3E H26 3.4928 no 1_554
H3E H32 3.4620 no 1_554
H3E H35 3.4387 no 2_766
H3E H42 3.4701 no 1_554
H3E H48 3.5973 no 1_554
H3E H51 3.5605 no 1_554
H3F O2 3.5756 no 1_554
H3F O4 3.3788 no .
H3F C15 3.0755 no 2_666
H3F C20 3.3228 no 1_554
H3F C40 3.0880 no 2_666
H3F C42 3.3989 no 1_554
H3F C54 3.1938 no .
H3F H15 3.0421 no 2_666
H3F H30 3.2669 no 2_666
H3F H40 3.0547 no 2_666
H3F H42 3.5726 no 1_554
H3F H44 3.5131 no 2_666
H3F H54A 3.1990 no .
H3F H54C 2.6281 no .
H5A O3 2.8385 no 2_667
H5A C52 3.5260 no 2_667
H5A C56 3.4855 no 1_544
H5A C61 2.7228 no 2_667
H5A C63 3.5528 no 2_667
H5A H48 3.3239 no 2_667
H5A H56 2.6134 no 1_544
H5A H61B 2.2448 no 2_667
H5A H61C 2.7603 no 2_667
H5A H63A 3.3480 no 2_667
H5A H63B 2.9149 no 2_667
H5B O6 2.7787 no 2_666
H5B C2 3.1616 no 2_666
H5B C4 3.2173 no 2_666
H5B C53 3.4737 no 2_566
H5B C63 3.4930 no 2_667
H5B H2A 2.9767 no 2_666
H5B H2B 2.8298 no 2_666
H5B H48 2.9216 no 2_667
H5B H53B 2.5276 no 2_566
H5B H56 3.3211 no 1_544
H5B H63B 2.5932 no 2_667
H5C O1 2.9793 no 2_566
H5C C36 3.0594 no 2_566
H5C C38 3.3669 no 2_566
H5C C53 3.0860 no 2_566
H5C H38 3.4589 no 2_566
H5C H50 3.0981 no 1_544
H5C H53B 2.4064 no 2_566
H5C H53C 3.5701 no 2_566
H5C H56 3.1203 no 1_544
H5C H61B 3.4367 no 2_667
H5C H61C 3.4841 no 2_667
H7A C19 3.0819 no 2_566
H7A C31 3.4603 no 2_566
H7A C38 3.2889 no 2_566
H7A C43 2.9717 no 2_566
H7A C46 3.2576 no 1_444
H7A C59 3.4954 no 1_444
H7A H27 3.2296 no 2_566
H7A H43 3.2566 no 2_566
H7A H46 2.5883 no 1_444
H7A H47 3.5330 no 1_444
H7A H59 3.0924 no 1_444
H7B C48 3.4236 no 1_444
H7B C51 3.3894 no 1_444
H7B C59 3.5208 no 1_444
H7B H46 3.3926 no 1_444
H7B H48 2.9647 no 1_444
H7B H51 2.9026 no 1_444
H7B H59 3.0919 no 1_444
H7B H61B 3.1821 no 2_667
H7C C22 3.5408 no 1_444
H7C C47 2.9055 no 1_444
H7C C49 3.2300 no 1_444
H7C C61 3.3149 no 2_667
H7C H47 2.7932 no 1_444
H7C H49 3.3504 no 1_444
H7C H51 3.2552 no 1_444
H7C H61B 2.8489 no 2_667
H7C H61C 2.8878 no 2_667
H12 O2 3.0566 no .
H12 C20 3.2607 no .
H12 C22 3.5489 no 1_455
H12 C33 3.2320 no 1_455
H12 C42 2.9495 no .
H12 H22 3.2474 no 1_455
H12 H33 2.6107 no 1_455
H12 H42 2.5284 no .
H13 O1 2.7006 no 1_655
H13 C28 3.4277 no .
H13 C39 3.1671 no .
H13 C53 3.2006 no 1_655
H13 H28 3.1663 no .
H13 H39 2.6749 no .
H13 H53C 2.7611 no 1_655
H13 H54C 3.0007 no 2_666
H14 C17 2.8830 no 2_667
H14 C32 2.9123 no 2_667
H14 H3A 3.4205 no 2_666
H14 H3D 3.4988 no 2_666
H14 H17 2.5853 no 2_667
H14 H32 2.6513 no 2_667
H14 H42 3.2713 no .
H15 C3B 3.2437 no 2_666
H15 C15 3.5103 no 2_667
H15 C26 2.8583 no 2_667
H15 C42 2.9316 no 2_667
H15 H3A 3.2570 no 2_666
H15 H3C 3.2871 no 2_666
H15 H3D 3.2402 no 2_666
H15 H3E 2.9090 no 2_666
H15 H3F 3.0421 no 2_666
H15 H15 3.0251 no 2_667
H15 H26 3.2828 no .
H15 H26 2.5904 no 2_667
H15 H42 3.4588 no .
H15 H42 2.7158 no 2_667
H17 C14 3.5133 no 2_667
H17 C19 3.3348 no 2_667
H17 C21 3.4099 no 2_667
H17 C31 3.1454 no 2_667
H17 H14 2.5853 no 2_667
H17 H31 3.3810 no 2_667
H21 C39 3.4899 no 1_455
H21 C47 3.3524 no 1_455
H21 C47 3.4714 no 2_677
H21 C49 3.2575 no 1_455
H21 H22 3.5008 no 2_677
H21 H39 2.6406 no 1_455
H21 H47 3.5237 no 1_455
H21 H47 2.6215 no 2_677
H21 H49 3.3551 no 1_455
H22 C1 3.3681 no 1_655
H22 C12 3.0238 no 1_655
H22 C23 2.8670 no 1_655
H22 C50 3.5922 no 1_655
H22 H12 3.2474 no 1_655
H22 H21 3.5008 no 2_677
H22 H23 3.0055 no 1_655
H22 H31 2.8751 no 1_655
H22 H50 2.8540 no 1_655
H22 H61C 3.2143 no 2_778
H23 O2 2.7964 no .
H23 C20 3.1799 no .
H23 C63 3.0635 no .
H23 H22 3.0055 no 1_455
H23 H33 3.3089 no 1_455
H23 H63A 2.6083 no .
H23 H63C 3.3126 no .
H26 C13 3.2594 no .
H26 C15 3.0430 no .
H26 C15 3.5072 no 2_667
H26 C40 2.7833 no .
H26 H3E 3.4928 no 1_556
H26 H15 3.2828 no .
H26 H15 2.5904 no 2_667
H26 H40 2.8813 no .
H26 H41 3.3184 no 2_677
H27 C49 3.4513 no 2_677
H27 H7A 3.2296 no 2_566
H27 H47 3.5762 no 2_677
H27 H49 2.5998 no 2_677
H28 O1 2.6636 no 1_655
H28 C36 3.0725 no 1_655
H28 C38 3.5608 no 1_655
H28 C53 2.8412 no 1_655
H28 H13 3.1663 no .
H28 H38 3.5599 no 1_655
H28 H40 2.9360 no .
H28 H53A 2.3583 no 1_655
H28 H53C 3.0990 no 1_655
H30 O2 2.8341 no 2_667
H30 C63 3.3852 no 2_667
H30 H3F 3.2669 no 2_666
H30 H40 3.1762 no .
H30 H63B 3.5170 no 2_667
H30 H63C 3.1631 no 2_667
H31 C22 2.7961 no 1_455
H31 C33 3.2661 no 1_455
H31 C47 3.0810 no 1_455
H31 H17 3.3810 no 2_667
H31 H22 2.8751 no 1_455
H31 H33 3.5998 no 1_455
H31 H47 3.3253 no 1_455
H31 H47 2.7271 no 2_677
H32 C14 3.4449 no 2_667
H32 C38 3.5279 no 2_667
H32 C43 3.5276 no 2_667
H32 H3B 3.5064 no 1_556
H32 H3C 3.0714 no 1_556
H32 H3E 3.4620 no 1_556
H32 H14 2.6513 no 2_667
H33 O2 2.8483 no 1_655
H33 C12 3.1127 no 1_655
H33 C23 3.4821 no 1_655
H33 C63 3.4862 no 1_655
H33 H12 2.6107 no 1_655
H33 H23 3.3089 no 1_655
H33 H31 3.5998 no 1_655
H33 H42 3.5574 no 1_655
H33 H61C 3.1314 no 2_778
H33 H63C 3.1069 no 1_655
H35 C3A 3.2457 no 2_766
H35 H2B 3.5022 no 2_766
H35 H3B 2.8035 no 2_766
H35 H3C 2.8060 no 2_766
H35 H3E 3.4387 no 2_766
H35 H53A 3.5668 no 1_655
H35 H61A 3.4456 no 1_544
H38 C2 3.0767 no 1_455
H38 H2A 2.2130 no 1_455
H38 H2B 3.2770 no 1_455
H38 H2C 3.4033 no 1_455
H38 H3B 2.8621 no 2_666
H38 H5C 3.4589 no 2_566
H38 H28 3.5599 no 1_455
H38 H55 3.5636 no 1_455
H39 O1 2.9185 no 1_655
H39 C13 3.2401 no .
H39 C21 2.9754 no 1_655
H39 C36 3.1500 no 1_655
H39 C40 3.5292 no .
H39 H13 2.6749 no .
H39 H21 2.6406 no 1_655
H39 H40 3.2541 no .
H40 C28 2.8371 no .
H40 C29 3.3608 no .
H40 C39 3.0333 no .
H40 H3F 3.0547 no 2_666
H40 H26 2.8813 no .
H40 H28 2.9360 no .
H40 H30 3.1762 no .
H40 H39 3.2541 no .
H40 H42 3.4652 no 2_667
H40 H54C 3.4138 no 2_666
H41 C11 3.5624 no 2_677
H41 C26 3.2240 no 2_677
H41 C42 3.5193 no 2_677
H41 H26 3.3184 no 2_677
H41 H49 2.7487 no 2_677
H42 C12 3.3941 no .
H42 C14 3.1923 no .
H42 C15 3.3013 no .
H42 C15 3.5375 no 2_667
H42 H3E 3.4701 no 1_556
H42 H3F 3.5726 no 1_556
H42 H12 2.5284 no .
H42 H14 3.2713 no .
H42 H15 3.4588 no .
H42 H15 2.7158 no 2_667
H42 H33 3.5574 no 1_455
H42 H40 3.4652 no 2_667
H43 C3A 3.1013 no 2_666
H43 H3A 2.5593 no 2_666
H43 H3B 2.7972 no 2_666
H43 H3C 3.5871 no 2_666
H43 H3D 2.6735 no 2_666
H43 H7A 3.2566 no 2_566
H44 O6 2.8276 no 2_666
H44 H3F 3.5131 no 2_666
H44 H54A 2.9021 no 2_666
H44 H63B 3.4155 no 2_667
H44 H63C 3.5622 no 2_667
H46 C7 3.3888 no 1_666
H46 H7A 2.5883 no 1_666
H46 H7B 3.3926 no 1_666
H47 C7 3.5871 no 1_666
H47 C21 2.8253 no 2_677
H47 C31 2.8813 no 2_677
H47 H7A 3.5330 no 1_666
H47 H7C 2.7932 no 1_666
H47 H21 3.5237 no 1_655
H47 H21 2.6215 no 2_677
H47 H27 3.5762 no 2_677
H47 H31 3.3253 no 1_655
H47 H31 2.7271 no 2_677
H48 O5A 3.1115 no 2_667
H48 O5B 3.5739 no 2_667
H48 C5 3.4306 no 2_667
H48 H3E 3.5973 no 1_556
H48 H5A 3.3239 no 2_667
H48 H5B 2.9216 no 2_667
H48 H7B 2.9647 no 1_666
H49 C27 3.0236 no 2_677
H49 C41 3.1090 no 2_677
H49 H7C 3.3504 no 1_666
H49 H21 3.3551 no 1_655
H49 H27 2.5998 no 2_677
H49 H41 2.7487 no 2_677
H50 O1 3.2327 no 2_577
H50 H5C 3.0981 no 1_566
H50 H22 2.8540 no 1_455
H50 H53C 3.4551 no 2_577
H50 H54B 3.5392 no 1_566
H51 O5A 3.3647 no 2_667
H51 C7 3.5290 no 1_666
H51 H3C 3.3621 no 1_556
H51 H3E 3.5605 no 1_556
H51 H7B 2.9026 no 1_666
H51 H7C 3.2552 no 1_666
H51 H61A 3.5364 no 2_778
H53A C24 3.2505 no 1_455
H53A C28 3.3070 no 1_455
H53A C30 3.3075 no 1_455
H53A C35 3.0941 no 1_455
H53A C44 3.2509 no 1_455
H53A C55 3.0306 no 1_455
H53A C57 3.1153 no 1_455
H53A H2A 2.7081 no 1_455
H53A H28 2.3583 no 1_455
H53A H35 3.5668 no 1_455
H53A H55 3.4796 no 1_455
H53B O6 2.7596 no 1_455
H53B C2 3.1337 no 1_455
H53B C4 3.3574 no 1_455
H53B C5 2.8962 no 2_566
H53B H2A 2.3130 no 1_455
H53B H2B 3.4750 no 1_455
H53B H5B 2.5276 no 2_566
H53B H5C 2.4064 no 2_566
H53B H54B 3.5104 no 2_566
H53C O6 3.5249 no 1_455
H53C C13 3.4331 no 1_455
H53C C54 2.7113 no 2_566
H53C H5C 3.5701 no 2_566
H53C H13 2.7611 no 1_455
H53C H28 3.0990 no 1_455
H53C H50 3.4551 no 2_577
H53C H54A 2.5006 no 2_566
H53C H54B 2.5034 no 2_566
H53C H54C 2.6716 no 2_566
H54A O6 3.1669 no .
H54A C44 3.3779 no 2_666
H54A C53 3.3707 no 2_566
H54A H3D 3.5906 no .
H54A H3F 3.1990 no .
H54A H44 2.9021 no 2_666
H54A H53C 2.5006 no 2_566
H54A H54A 2.8225 no 2_666
H54B C37 3.1751 no 1_544
H54B C46 3.1803 no 1_544
H54B C50 3.0366 no 1_544
H54B C52 2.9827 no 1_544
H54B C53 3.3917 no 2_566
H54B C56 2.9569 no 1_544
H54B C59 3.0753 no 1_544
H54B H50 3.5392 no 1_544
H54B H53B 3.5104 no 2_566
H54B H53C 2.5034 no 2_566
H54B H56 3.4431 no 1_544
H54B H59 3.5929 no 1_544
H54C O6 3.5652 no .
H54C C3A 3.5493 no .
H54C C3B 2.9904 no .
H54C C4 3.5994 no .
H54C C13 2.8923 no 2_666
H54C C25 3.3169 no 2_666
H54C C37 3.4295 no 1_544
H54C C40 3.1634 no 2_666
H54C C46 3.4472 no 1_544
H54C H3A 2.7548 no .
H54C H3D 2.6023 no .
H54C H3F 2.6281 no .
H54C H13 3.0007 no 2_666
H54C H40 3.4138 no 2_666
H54C H53C 2.6716 no 2_566
H55 C2 3.1855 no .
H55 C2 2.8271 no 2_766
H55 C3A 3.4602 no 2_766
H55 H2A 2.9109 no .
H55 H2A 3.4734 no 2_766
H55 H2B 2.4021 no 2_766
H55 H2C 2.6598 no .
H55 H2C 2.3954 no 2_766
H55 H3B 2.7260 no 2_766
H55 H38 3.5636 no 1_655
H55 H53A 3.4796 no 1_655
H55 H61A 3.3549 no 1_544
H56 O3 2.9369 no 2_678
H56 C5 3.1816 no 1_566
H56 C63 3.4201 no 2_678
H56 H5A 2.6134 no 1_566
H56 H5B 3.3211 no 1_566
H56 H5C 3.1203 no 1_566
H56 H54B 3.4431 no 1_566
H56 H56 3.4487 no 2_678
H56 H61C 3.5561 no 2_678
H56 H63A 3.2442 no .
H56 H63A 3.5749 no 2_678
H56 H63B 3.0323 no 2_678
H56 H63C 3.2387 no .
H56 H63C 3.1188 no 2_678
H59 O4 3.4957 no 1_566
H59 O5A 2.7934 no 1_666
H59 O5B 3.0329 no 1_666
H59 C6 3.4137 no 1_666
H59 C7 3.3532 no 1_666
H59 H7A 3.0924 no 1_666
H59 H7B 3.0919 no 1_666
H59 H54B 3.5929 no 1_566
H61A C24 3.0423 no 1_566
H61A C30 3.1106 no 1_566
H61A C35 2.9246 no 1_566
H61A C44 3.0670 no 1_566
H61A C55 2.8651 no 1_566
H61A C57 2.9307 no 1_566
H61A H35 3.4456 no 1_566
H61A H51 3.5364 no 2_778
H61A H55 3.3549 no 1_566
H61A H63C 3.3958 no 2_678
H61B O5A 3.1593 no 1_666
H61B O5B 2.9003 no 1_666
H61B O5B 2.8466 no 2_667
H61B C5 2.9677 no 2_667
H61B C6 2.9848 no 2_667
H61B C7 3.1763 no 2_667
H61B H5A 2.2448 no 2_667
H61B H5C 3.4367 no 2_667
H61B H7B 3.1821 no 2_667
H61B H7C 2.8489 no 2_667
H61C C5 3.4479 no 2_667
H61C C10 3.3531 no 2_778
H61C C22 2.9605 no 2_778
H61C C33 2.9005 no 2_778
H61C C47 3.4620 no 2_778
H61C H5A 2.7603 no 2_667
H61C H5C 3.4841 no 2_667
H61C H7C 2.8878 no 2_667
H61C H22 3.2143 no 2_778
H61C H33 3.1314 no 2_778
H61C H56 3.5561 no 2_678
H61C H63C 2.9236 no 2_678
H63A O3 3.5834 no .
H63A C23 3.5557 no .
H63A C37 3.4883 no .
H63A C46 3.5567 no .
H63A C50 3.1822 no .
H63A C52 3.0069 no .
H63A C56 2.9129 no .
H63A C59 3.3622 no .
H63A H5A 3.3480 no 2_667
H63A H23 2.6083 no .
H63A H56 3.2442 no .
H63A H56 3.5749 no 2_678
H63B O3 3.5109 no 2_678
H63B O6 2.8591 no 1_556
H63B C5 3.1949 no 2_667
H63B H5A 2.9149 no 2_667
H63B H5B 2.5932 no 2_667
H63B H30 3.5170 no 2_667
H63B H44 3.4155 no 2_667
H63B H56 3.0323 no 2_678
H63C O3 2.4112 no 2_678
H63C C30 3.4696 no 2_667
H63C C52 3.3982 no 2_678
H63C C56 3.3584 no .
H63C C61 3.1126 no 2_678
H63C H23 3.3126 no .
H63C H30 3.1631 no 2_667
H63C H33 3.1069 no 1_455
H63C H44 3.5622 no 2_667
H63C H56 3.2387 no .
H63C H56 3.1188 no 2_678
H63C H61A 3.3958 no 2_678
H63C H61C 2.9236 no 2_678
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
C53 O1 C36 C21 176.0(2) no . . .
C53 O1 C36 C38 -4.2(4) no . . .
C63 O2 C20 C42 179.6(3) no . . .
C63 O2 C20 C48 -0.1(4) no . . .
C61 O3 C52 C56 -174.1(3) no . . .
C61 O3 C52 C59 6.9(4) no . . .
C54 O4 C57 C44 -5.2(4) no . . .
C54 O4 C57 C55 174.7(2) no . . .
O5B O5B C6 O5A -140(5) no 2_556 . .
O5B O5B C6 C5 -40(5) no 2_556 . .
O5B O5B C6 C7 87(5) no 2_556 . .
C6 O5B O5B C6 180(3) no . 2_556 2_556
C10 N1 C24 C30 98.4(3) no 2_767 . .
C10 N1 C24 C35 -79.2(3) no 2_767 . .
C24 N1 C10 C33 -80.7(3) no . 2_767 2_767
C24 N1 C10 C34 95.4(2) no . 2_767 2_767
C10 N1 C29 C17 -8.8(3) no 2_767 . .
C10 N1 C29 C28 167.47(19) no 2_767 . .
C29 N1 C10 C33 92.4(2) no . 2_767 2_767
C29 N1 C10 C34 -91.5(3) no . 2_767 2_767
C24 N1 C29 C17 163.9(2) no . . .
C24 N1 C29 C28 -19.8(3) no . . .
C29 N1 C24 C30 -74.8(3) no . . .
C29 N1 C24 C35 107.6(3) no . . .
C16 N5 C19 C31 -7.9(3) no . . .
C16 N5 C19 C43 169.0(2) no . . .
C19 N5 C16 C12 101.2(3) no . . .
C19 N5 C16 C27 -80.7(3) no . . .
C16 N5 C45 C14 111.6(2) no . . .
C16 N5 C45 C25 -68.9(3) no . . .
C45 N5 C16 C12 -49.6(3) no . . .
C45 N5 C16 C27 128.5(2) no . . .
C19 N5 C45 C14 -39.0(3) no . . .
C19 N5 C45 C25 140.5(2) no . . .
C45 N5 C19 C31 142.0(2) no . . .
C45 N5 C19 C43 -41.1(3) no . . .
C11 N8 C18 C32 -84.1(3) no . . .
C11 N8 C18 C39 98.5(3) no . . .
C18 N8 C11 C26 -12.7(3) no . . .
C18 N8 C11 C51 165.4(2) no . . .
C11 N8 C34 C10 143.6(2) no . . .
C11 N8 C34 C49 -35.8(3) no . . .
C34 N8 C11 C26 136.7(2) no . . .
C34 N8 C11 C51 -45.3(3) no . . .
C18 N8 C34 C10 -66.6(3) no . . .
C18 N8 C34 C49 114.0(2) no . . .
C34 N8 C18 C32 125.7(2) no . . .
C34 N8 C18 C39 -51.6(3) no . . .
C1 N58 C25 C13 94.4(3) no . 2_677 2_677
C1 N58 C25 C45 -87.8(3) no . 2_677 2_677
C25 N58 C1 C23 162.6(2) no 2_677 . .
C25 N58 C1 C41 -13.0(4) no 2_677 . .
C1 N58 C37 C46 121.6(2) no . . .
C1 N58 C37 C50 -58.7(3) no . . .
C37 N58 C1 C23 -20.7(4) no . . .
C37 N58 C1 C41 163.7(2) no . . .
C25 N58 C37 C46 -61.5(3) no 2_677 . .
C25 N58 C37 C50 118.2(2) no 2_677 . .
C37 N58 C25 C13 -82.4(2) no . 2_677 2_677
C37 N58 C25 C45 95.3(3) no . 2_677 2_677
N58 C1 C23 C12 -171.7(2) no . . .
N58 C1 C41 C27 170.8(2) no . . .
C23 C1 C41 C27 -4.9(4) no . . .
C41 C1 C23 C12 4.0(4) no . . .
N1 C10 C33 C22 -175.51(19) no 2_767 . .
N1 C10 C34 N8 -2.6(3) no 2_767 . .
N1 C10 C34 C49 176.71(19) no 2_767 . .
C33 C10 C34 N8 -178.7(2) no . . .
C33 C10 C34 C49 0.7(3) no . . .
C34 C10 C33 C22 0.6(3) no . . .
N8 C11 C26 C42 177.8(2) no . . .
N8 C11 C51 C48 -178.9(2) no . . .
C26 C11 C51 C48 -0.8(4) no . . .
C51 C11 C26 C42 -0.3(4) no . . .
C16 C12 C23 C1 0.3(4) no . . .
C23 C12 C16 N5 174.2(2) no . . .
C23 C12 C16 C27 -3.9(4) no . . .
C25 C13 C40 C15 -1.6(3) no . . .
C40 C13 C25 N58 -176.96(19) no . . 2_677
C40 C13 C25 C45 0.8(3) no . . .
C15 C14 C45 N5 178.13(19) no . . .
C15 C14 C45 C25 -1.4(3) no . . .
C45 C14 C15 C40 0.7(3) no . . .
C14 C15 C40 C13 0.8(3) no . . .
N5 C16 C27 C41 -175.1(2) no . . .
C12 C16 C27 C41 3.0(4) no . . .
C29 C17 C32 C18 1.4(3) no . . .
C32 C17 C29 N1 170.6(2) no . . .
C32 C17 C29 C28 -5.8(3) no . . .
N8 C18 C32 C17 -173.98(19) no . . .
N8 C18 C39 C28 173.55(19) no . . .
C32 C18 C39 C28 -3.9(4) no . . .
C39 C18 C32 C17 3.4(3) no . . .
N5 C19 C31 C21 176.5(2) no . . .
N5 C19 C43 C38 -177.6(2) no . . .
C31 C19 C43 C38 -0.6(4) no . . .
C43 C19 C31 C21 -0.5(4) no . . .
O2 C20 C42 C26 179.9(2) no . . .
O2 C20 C48 C51 179.0(2) no . . .
C42 C20 C48 C51 -0.7(4) no . . .
C48 C20 C42 C26 -0.4(4) no . . .
C31 C21 C36 O1 -179.6(2) no . . .
C31 C21 C36 C38 0.6(4) no . . .
C36 C21 C31 C19 0.5(4) no . . .
C33 C22 C47 C49 0.2(4) no . . .
C47 C22 C33 C10 -1.1(4) no . . .
N1 C24 C30 C44 -176.6(2) no . . .
N1 C24 C35 C55 176.4(2) no . . .
C30 C24 C35 C55 -1.2(4) no . . .
C35 C24 C30 C44 1.0(4) no . . .
N58 C25 C45 N5 -1.2(3) no 2_677 . .
N58 C25 C45 C14 178.34(16) no 2_677 . .
C13 C25 C45 N5 -178.87(17) no . . .
C13 C25 C45 C14 0.6(3) no . . .
C11 C26 C42 C20 0.9(4) no . . .
C16 C27 C41 C1 1.4(4) no . . .
C29 C28 C39 C18 -0.6(4) no . . .
C39 C28 C29 N1 -171.0(2) no . . .
C39 C28 C29 C17 5.4(3) no . . .
C24 C30 C44 C57 0.0(4) no . . .
N8 C34 C49 C47 177.9(2) no . . .
C10 C34 C49 C47 -1.5(4) no . . .
C24 C35 C55 C57 0.5(5) no . . .
O1 C36 C38 C43 178.6(2) no . . .
C21 C36 C38 C43 -1.6(4) no . . .
N58 C37 C46 C59 179.6(2) no . . .
N58 C37 C50 C56 178.4(2) no . . .
C46 C37 C50 C56 -2.0(4) no . . .
C50 C37 C46 C59 -0.1(4) no . . .
C36 C38 C43 C19 1.6(4) no . . .
C30 C44 C57 O4 179.1(2) no . . .
C30 C44 C57 C55 -0.9(4) no . . .
C37 C46 C59 C52 2.3(4) no . . .
C22 C47 C49 C34 1.1(4) no . . .
C20 C48 C51 C11 1.3(4) no . . .
C37 C50 C56 C52 1.7(4) no . . .
O3 C52 C56 C50 -178.5(2) no . . .
O3 C52 C59 C46 176.4(2) no . . .
C56 C52 C59 C46 -2.6(4) no . . .
C59 C52 C56 C50 0.6(4) no . . .
C35 C55 C57 O4 -179.4(3) no . . .
C35 C55 C57 C44 0.6(5) no . . .
