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#$Date: 2024-10-20 01:11:10 +0300 (Sun, 20 Oct 2024) $
#$Revision: 295551 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/29/1572905.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_1572905
loop_
_publ_author_name
'Maniaki, Diamantoula'
'Sickinger, Annika'
'BARRIOS MORENO, LEONI ALEJANDRA ALEJANDRA'
'Aguilà, David'
'Roubeau, Olivier'
'Guyot, Yannick'
'Riobé, François'
'Maury, Olivier'
'Abad Galan, Laura'
'Aromi, Guillem'
_publ_section_title
;
 Energy exchange between Nd3+ and Er3+ centers within molecular complexes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D4SC03994G
_journal_year                    2024
_chemical_formula_moiety         'C105 H69 Er2 N5 Nd O18, 11(C5 H5 N), N O3'
_chemical_formula_sum            'C160 H124 Er2 N17 Nd O21'
_chemical_formula_weight         3099.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-04-28 deposited with the CCDC.	2024-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                108.849(5)
_cell_angle_beta                 108.693(5)
_cell_angle_gamma                92.157(5)
_cell_formula_units_Z            2
_cell_length_a                   16.4316(16)
_cell_length_b                   19.5670(17)
_cell_length_c                   23.352(2)
_cell_measurement_reflns_used    9848
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.84
_cell_measurement_theta_min      2.57
_cell_volume                     6646.6(11)
_computing_cell_refinement       'SAINT (Bruker)'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II QUAZAR'
_diffrn_measurement_method       'φ and ω rotation with narrow frames'
_diffrn_radiation_source         'multilayer monochromator ImuS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            88536
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         1.728
_exptl_absorpt_coefficient_mu    1.716
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.3002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       plate
_exptl_crystal_F_000             3134
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.555
_refine_diff_density_min         -2.466
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1909
_refine_ls_number_reflns         22606
_refine_ls_number_restraints     1019
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0491P)²+30.8098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1499
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16335
_reflns_number_total             22606
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03994g2.cif
_cod_data_source_block           md103
_cod_database_code               1572905
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.783
_shelx_estimated_absorpt_t_max   0.875
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.27331(2) 0.84504(2) 0.97296(2) 0.02894(10) Uani 1 1 d D . . . .
Er2 Er 0.15524(2) 0.54818(2) 0.62491(2) 0.02948(10) Uani 1 1 d D . . . .
Nd1 Nd 0.20836(2) 0.68965(2) 0.80160(2) 0.02795(11) Uani 1 1 d . . . . .
O1 O 0.3322(3) 0.9445(2) 1.0707(2) 0.0381(12) Uani 1 1 d . . . . .
O2 O 0.3813(4) 1.0645(3) 1.1185(3) 0.0517(15) Uani 1 1 d . . . . .
O3 O 0.3149(3) 0.8101(2) 0.8827(2) 0.0309(11) Uani 1 1 d . . . . .
O4 O 0.3512(3) 0.7032(2) 0.7932(2) 0.0310(11) Uani 1 1 d . . . . .
O5 O 0.1859(3) 0.9311(3) 0.9702(2) 0.0376(12) Uani 1 1 d . . . . .
O6 O 0.1477(3) 0.7951(2) 0.8793(2) 0.0351(12) Uani 1 1 d . . . . .
O7 O 0.0916(3) 0.5969(2) 0.7016(2) 0.0312(11) Uani 1 1 d . . . . .
O8 O 0.0617(3) 0.4543(2) 0.6153(2) 0.0346(12) Uani 1 1 d . . . . .
O9 O 0.2165(3) 0.7942(2) 1.0303(2) 0.0347(12) Uani 1 1 d . . . . .
O10 O 0.2576(3) 0.7188(2) 0.9242(2) 0.0287(11) Uani 1 1 d . . . . .
O11 O 0.2450(3) 0.5634(2) 0.7328(2) 0.0301(11) Uani 1 1 d . . . . .
O12 O 0.2655(3) 0.4823(3) 0.6188(2) 0.0341(12) Uani 1 1 d . . . . .
O13 O 0.1260(3) 0.4788(3) 0.5149(2) 0.0377(12) Uani 1 1 d . . . . .
O14 O 0.1953(4) 0.4436(3) 0.4446(3) 0.0489(14) Uani 1 1 d . . . . .
O15 O 0.2068(3) 0.6713(2) 0.6822(2) 0.0331(11) Uani 1 1 d . . . . .
O16 O 0.1913(3) 0.7967(3) 0.7664(2) 0.0384(13) Uani 1 1 d . . . . .
O17 O 0.4059(3) 0.8189(2) 1.0268(2) 0.0321(11) Uani 1 1 d G . . . .
H17A H 0.429107 0.828231 1.068131 0.048 Uiso 1 1 d DG U . . .
H17B H 0.437455 0.789572 1.010080 0.048 Uiso 1 1 d DG U . . .
O18 O 0.0338(3) 0.5906(3) 0.5708(2) 0.0370(12) Uani 1 1 d G . . . .
H18A H -0.012564 0.563238 0.539782 0.056 Uiso 1 1 d DG U . . .
H18B H 0.016531 0.631809 0.586620 0.056 Uiso 1 1 d DG U . . .
N1 N 0.3618(4) 0.9399(3) 0.9664(3) 0.0314(14) Uani 1 1 d . . . . .
N2 N 0.0339(4) 0.7008(3) 0.7726(3) 0.0341(14) Uani 1 1 d . . . . .
N3 N 0.3031(4) 0.6017(3) 0.8600(3) 0.0260(12) Uani 1 1 d . . . . .
N4 N 0.2226(4) 0.6070(3) 0.5730(3) 0.0326(14) Uani 1 1 d . . . . .
N5 N 0.1172(4) 0.5960(3) 0.8315(3) 0.0307(14) Uani 1 1 d . . . . .
C1 C 0.3618(5) 1.0061(4) 1.0725(4) 0.0393(19) Uani 1 1 d . . . . .
C2 C 0.3759(5) 1.0066(4) 1.0122(4) 0.0358(18) Uani 1 1 d . . . . .
C3 C 0.4063(5) 1.0673(4) 1.0027(4) 0.0384(19) Uani 1 1 d . . . . .
H3 H 0.413060 1.114741 1.033652 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4266(5) 1.0589(4) 0.9487(4) 0.042(2) Uani 1 1 d . . . . .
H4 H 0.446261 1.100552 0.941380 0.050 Uiso 1 1 calc R U . . .
C5 C 0.4183(5) 0.9888(4) 0.9044(4) 0.0379(18) Uani 1 1 d . . . . .
H5 H 0.435396 0.981473 0.867855 0.045 Uiso 1 1 calc R U . . .
C6 C 0.3843(5) 0.9304(4) 0.9154(4) 0.0334(17) Uani 1 1 d . . . . .
C7 C 0.3697(5) 0.8509(4) 0.8738(3) 0.0303(16) Uani 1 1 d . . . . .
C8 C 0.4153(5) 0.8263(4) 0.8332(3) 0.0319(17) Uani 1 1 d . . . . .
H8 H 0.453407 0.860743 0.829219 0.038 Uiso 1 1 calc R U . . .
C9 C 0.4075(5) 0.7505(4) 0.7968(3) 0.0304(16) Uani 1 1 d . . . . .
C10 C 0.4666(5) 0.7268(4) 0.7613(3) 0.0341(17) Uani 1 1 d . . . . .
C11 C 0.4407(5) 0.6608(4) 0.7105(3) 0.0354(17) Uani 1 1 d . . . . .
H11 H 0.387329 0.631878 0.701511 0.042 Uiso 1 1 calc R U . . .
C12 C 0.4909(5) 0.6353(4) 0.6719(3) 0.0393(19) Uani 1 1 d . . . . .
C13 C 0.4654(6) 0.5688(4) 0.6191(4) 0.043(2) Uani 1 1 d . . . . .
H13 H 0.411602 0.539685 0.608849 0.051 Uiso 1 1 calc R U . . .
C14 C 0.5147(6) 0.5450(5) 0.5825(4) 0.053(2) Uani 1 1 d . . . . .
H14 H 0.496083 0.499265 0.547735 0.064 Uiso 1 1 calc R U . . .
C15 C 0.5931(6) 0.5877(5) 0.5958(4) 0.056(2) Uani 1 1 d . . . . .
H15 H 0.628299 0.570568 0.570452 0.067 Uiso 1 1 calc R U . . .
C16 C 0.6197(6) 0.6543(5) 0.6452(4) 0.055(2) Uani 1 1 d . . . . .
H16 H 0.671678 0.684047 0.652439 0.066 Uiso 1 1 calc R U . . .
C17 C 0.5705(5) 0.6790(4) 0.6854(4) 0.0429(19) Uani 1 1 d . . . . .
C18 C 0.5973(6) 0.7452(5) 0.7391(4) 0.050(2) Uani 1 1 d . . . . .
H18 H 0.651568 0.773994 0.749772 0.060 Uiso 1 1 calc R U . . .
C19 C 0.5472(5) 0.7687(5) 0.7758(4) 0.045(2) Uani 1 1 d . . . . .
H19 H 0.566549 0.813591 0.811501 0.054 Uiso 1 1 calc R U . . .
C20 C 0.1543(5) 1.0695(4) 1.0071(4) 0.0425(19) Uani 1 1 d . . . . .
H20 H 0.211707 1.058598 1.020900 0.051 Uiso 1 1 calc R U . . .
C21 C 0.1392(6) 1.1425(4) 1.0340(4) 0.048(2) Uani 1 1 d . . . . .
C22 C 0.2077(6) 1.1990(4) 1.0800(4) 0.057(2) Uani 1 1 d . . . . .
H22 H 0.265425 1.188882 1.094241 0.068 Uiso 1 1 calc R U . . .
C23 C 0.1902(7) 1.2680(4) 1.1038(5) 0.065(3) Uani 1 1 d . . . . .
H23 H 0.235923 1.306408 1.134030 0.078 Uiso 1 1 calc R U . . .
C24 C 0.1047(7) 1.2823(5) 1.0837(5) 0.072(3) Uani 1 1 d . . . . .
H24 H 0.093463 1.330492 1.101174 0.087 Uiso 1 1 calc R U . . .
C25 C 0.0380(7) 1.2298(4) 1.0403(4) 0.057(3) Uani 1 1 d . . . . .
H25 H -0.019360 1.241051 1.027727 0.068 Uiso 1 1 calc R U . . .
C26 C 0.0535(6) 1.1576(4) 1.0136(4) 0.046(2) Uani 1 1 d . . . . .
C27 C -0.0131(5) 1.0995(4) 0.9669(4) 0.0418(19) Uani 1 1 d . . . . .
H27 H -0.071086 1.108907 0.952449 0.050 Uiso 1 1 calc R U . . .
C28 C 0.0037(5) 1.0311(4) 0.9425(4) 0.0386(18) Uani 1 1 d . . . . .
H28 H -0.042254 0.993347 0.911515 0.046 Uiso 1 1 calc R U . . .
C29 C 0.0896(5) 1.0156(4) 0.9627(4) 0.0351(17) Uani 1 1 d . . . . .
C30 C 0.1120(5) 0.9410(4) 0.9391(4) 0.0367(18) Uani 1 1 d . . . . .
C31 C 0.0547(5) 0.8855(4) 0.8854(4) 0.0375(18) Uani 1 1 d . . . . .
H31 H -0.001274 0.895323 0.864923 0.045 Uiso 1 1 calc R U . . .
C32 C 0.0748(5) 0.8158(4) 0.8598(4) 0.0361(18) Uani 1 1 d . . . . .
C33 C 0.0052(5) 0.7584(4) 0.8052(4) 0.0404(19) Uani 1 1 d . . . . .
C34 C -0.0822(6) 0.7619(5) 0.7926(4) 0.058(3) Uani 1 1 d . U . . .
H34 H -0.100765 0.803019 0.817241 0.070 Uiso 1 1 calc R U . . .
C35 C -0.1415(6) 0.7052(5) 0.7441(4) 0.065(3) Uani 1 1 d . U . . .
H35 H -0.201969 0.706916 0.734593 0.078 Uiso 1 1 calc R U . . .
C36 C -0.1143(5) 0.6455(4) 0.7090(4) 0.048(2) Uani 1 1 d . . . . .
H36 H -0.154958 0.606068 0.674668 0.057 Uiso 1 1 calc R U . . .
C37 C -0.0251(5) 0.6447(4) 0.7254(3) 0.0320(16) Uani 1 1 d . . . . .
C38 C 0.0111(5) 0.5830(4) 0.6930(3) 0.0337(17) Uani 1 1 d . . . . .
C39 C -0.0393(5) 0.5154(4) 0.6586(3) 0.0308(16) Uani 1 1 d . . . . .
H39 H -0.097678 0.510206 0.657197 0.037 Uiso 1 1 calc R U . . .
C40 C -0.0095(5) 0.4517(4) 0.6247(3) 0.0347(17) Uani 1 1 d . . . . .
C41 C -0.0624(5) 0.3785(4) 0.5982(4) 0.0390(18) Uani 1 1 d . . . . .
C42 C -0.0554(5) 0.3265(4) 0.5452(4) 0.0402(19) Uani 1 1 d . . . . .
H42 H -0.016742 0.338564 0.525958 0.048 Uiso 1 1 calc R U . . .
C43 C -0.1032(5) 0.2561(4) 0.5184(4) 0.042(2) Uani 1 1 d . . . . .
C44 C -0.0983(6) 0.2031(4) 0.4628(4) 0.050(2) Uani 1 1 d . . . . .
H44 H -0.060372 0.214705 0.442850 0.060 Uiso 1 1 calc R U . . .
C45 C -0.1465(7) 0.1360(5) 0.4373(4) 0.057(2) Uani 1 1 d . . . . .
H45 H -0.142271 0.100993 0.399597 0.068 Uiso 1 1 calc R U . . .
C46 C -0.2019(6) 0.1179(5) 0.4655(5) 0.060(3) Uani 1 1 d . . . . .
H46 H -0.235572 0.070479 0.447123 0.072 Uiso 1 1 calc R U . . .
C47 C -0.2084(6) 0.1667(4) 0.5187(5) 0.053(2) Uani 1 1 d . . . . .
H47 H -0.246639 0.152922 0.537522 0.064 Uiso 1 1 calc R U . . .
C48 C -0.1604(5) 0.2383(4) 0.5477(4) 0.0422(19) Uani 1 1 d . . . . .
C49 C -0.1664(6) 0.2923(4) 0.6026(4) 0.048(2) Uani 1 1 d . . . . .
H49 H -0.203185 0.280576 0.623345 0.058 Uiso 1 1 calc R U . . .
C50 C -0.1202(5) 0.3612(4) 0.6266(4) 0.044(2) Uani 1 1 d . . . . .
H50 H -0.127180 0.397468 0.662539 0.053 Uiso 1 1 calc R U . . .
C51 C 0.1475(5) 0.7726(4) 1.1165(4) 0.0413(19) Uani 1 1 d . . . . .
H51 H 0.131138 0.809268 1.098466 0.050 Uiso 1 1 calc R U . . .
C52 C 0.1130(6) 0.7653(5) 1.1624(4) 0.051(2) Uani 1 1 d . . . . .
C53 C 0.0544(7) 0.8088(6) 1.1811(5) 0.067(3) Uani 1 1 d . . . . .
H53 H 0.037376 0.845286 1.162905 0.080 Uiso 1 1 calc R U . . .
C54 C 0.0210(8) 0.8000(7) 1.2252(6) 0.086(4) Uani 1 1 d . . . . .
H54 H -0.018198 0.830703 1.238001 0.103 Uiso 1 1 calc R U . . .
C55 C 0.0446(9) 0.7453(7) 1.2519(6) 0.094(4) Uani 1 1 d . . . . .
H55 H 0.020022 0.738566 1.281748 0.113 Uiso 1 1 calc R U . . .
C56 C 0.1027(8) 0.7020(6) 1.2351(5) 0.073(3) Uani 1 1 d . . . . .
H56 H 0.118723 0.665319 1.253246 0.087 Uiso 1 1 calc R U . . .
C57 C 0.1388(6) 0.7121(5) 1.1902(4) 0.053(2) Uani 1 1 d . . . . .
C58 C 0.1992(6) 0.6693(5) 1.1719(4) 0.053(2) Uani 1 1 d . . . . .
H58 H 0.218750 0.634417 1.191543 0.063 Uiso 1 1 calc R U . . .
C59 C 0.2298(6) 0.6771(4) 1.1266(4) 0.044(2) Uani 1 1 d . . . . .
H59 H 0.269890 0.647005 1.114429 0.053 Uiso 1 1 calc R U . . .
C60 C 0.2032(5) 0.7295(4) 1.0970(3) 0.0360(17) Uani 1 1 d . . . . .
C61 C 0.2334(5) 0.7378(4) 1.0454(3) 0.0336(17) Uani 1 1 d . . . . .
C62 C 0.2717(5) 0.6824(4) 1.0132(3) 0.0285(16) Uani 1 1 d . . . . .
H62 H 0.292214 0.647527 1.032516 0.034 Uiso 1 1 calc R U . . .
C63 C 0.2813(5) 0.6757(3) 0.9559(3) 0.0292(16) Uani 1 1 d . . . . .
C64 C 0.3180(4) 0.6128(3) 0.9225(3) 0.0273(15) Uani 1 1 d . . . . .
C65 C 0.3676(5) 0.5706(4) 0.9547(4) 0.0336(17) Uani 1 1 d . . . . .
H65 H 0.378464 0.580533 0.999305 0.040 Uiso 1 1 calc R U . . .
C66 C 0.3995(5) 0.5154(4) 0.9204(3) 0.0384(19) Uani 1 1 d . . . . .
H66 H 0.433662 0.486169 0.941018 0.046 Uiso 1 1 calc R U . . .
C67 C 0.3824(5) 0.5019(4) 0.8561(4) 0.0369(18) Uani 1 1 d . . . . .
H67 H 0.403136 0.462327 0.831444 0.044 Uiso 1 1 calc R U . . .
C68 C 0.3343(5) 0.5466(3) 0.8270(3) 0.0289(16) Uani 1 1 d . . . . .
C69 C 0.3074(5) 0.5321(3) 0.7562(3) 0.0289(16) Uani 1 1 d . . . . .
C70 C 0.3503(5) 0.4857(4) 0.7218(3) 0.0355(18) Uani 1 1 d . . . . .
H70 H 0.398983 0.469076 0.745427 0.043 Uiso 1 1 calc R U . . .
C71 C 0.3272(5) 0.4616(4) 0.6547(3) 0.0341(17) Uani 1 1 d . . . . .
C72 C 0.3754(5) 0.4079(4) 0.6222(4) 0.0371(18) Uani 1 1 d . . . . .
C73 C 0.4494(5) 0.3874(4) 0.6559(4) 0.043(2) Uani 1 1 d . . . . .
H73 H 0.471445 0.407735 0.701754 0.052 Uiso 1 1 calc R U . . .
C74 C 0.4929(6) 0.3373(4) 0.6239(4) 0.045(2) Uani 1 1 d . . . . .
C75 C 0.5695(7) 0.3178(6) 0.6583(5) 0.068(3) Uani 1 1 d . . . . .
H75 H 0.592990 0.339693 0.704112 0.082 Uiso 1 1 calc R U . . .
C76 C 0.6110(7) 0.2676(6) 0.6269(6) 0.075(3) Uani 1 1 d . . . . .
H76 H 0.662144 0.253757 0.650664 0.090 Uiso 1 1 calc R U . . .
C77 C 0.5771(8) 0.2369(6) 0.5593(6) 0.078(3) Uani 1 1 d . . . . .
H77 H 0.605721 0.201768 0.537641 0.094 Uiso 1 1 calc R U . . .
C78 C 0.5044(6) 0.2558(5) 0.5237(5) 0.057(2) Uani 1 1 d . . . . .
H78 H 0.482892 0.234313 0.477844 0.068 Uiso 1 1 calc R U . . .
C79 C 0.4611(6) 0.3079(4) 0.5557(4) 0.047(2) Uani 1 1 d . . . . .
C80 C 0.3846(6) 0.3285(4) 0.5217(4) 0.047(2) Uani 1 1 d . . . . .
H80 H 0.361826 0.307982 0.475784 0.057 Uiso 1 1 calc R U . . .
C81 C 0.3424(6) 0.3780(4) 0.5537(4) 0.0410(19) Uani 1 1 d . . . . .
H81 H 0.291300 0.391964 0.530004 0.049 Uiso 1 1 calc R U . . .
C82 C 0.1800(5) 0.4881(4) 0.4884(3) 0.0385(19) Uani 1 1 d . . . . .
C83 C 0.2294(5) 0.5657(4) 0.5171(4) 0.0417(19) Uani 1 1 d . . . . .
C84 C 0.2780(6) 0.5933(5) 0.4889(4) 0.052(2) Uani 1 1 d . . . . .
H84 H 0.285268 0.563226 0.450313 0.062 Uiso 1 1 calc R U . . .
C85 C 0.3156(6) 0.6655(5) 0.5180(5) 0.060(3) Uani 1 1 d . . . . .
H85 H 0.349012 0.685732 0.499197 0.072 Uiso 1 1 calc R U . . .
C86 C 0.3056(6) 0.7092(5) 0.5745(4) 0.052(2) Uani 1 1 d . . . . .
H86 H 0.331095 0.759298 0.594480 0.062 Uiso 1 1 calc R U . . .
C87 C 0.2577(5) 0.6779(4) 0.6007(4) 0.0416(19) Uani 1 1 d . . . . .
C88 C 0.2394(5) 0.7144(4) 0.6602(3) 0.0360(18) Uani 1 1 d . . . . .
C89 C 0.2520(5) 0.7899(4) 0.6872(4) 0.0359(18) Uani 1 1 d . . . . .
H89 H 0.280322 0.817316 0.670113 0.043 Uiso 1 1 calc R U . . .
C90 C 0.2258(5) 0.8277(4) 0.7379(4) 0.045(2) Uani 1 1 d . U . . .
C91 C 0.2340(6) 0.9096(4) 0.7592(4) 0.053(2) Uani 1 1 d . U . . .
C92 C 0.2896(7) 0.9501(5) 0.7428(5) 0.073(2) Uani 1 1 d . U . . .
H92 H 0.318682 0.924609 0.715094 0.088 Uiso 1 1 calc R U . . .
C93 C 0.3033(9) 1.0256(5) 0.7655(6) 0.088(3) Uani 1 1 d . U . . .
H93 H 0.341664 1.051245 0.753686 0.106 Uiso 1 1 calc R U . . .
C94 C 0.2628(9) 1.0623(6) 0.8038(6) 0.095(3) Uani 1 1 d . U . . .
C95 C 0.2821(11) 1.1449(7) 0.8268(7) 0.114(3) Uani 1 1 d . U . . .
H95 H 0.322192 1.170947 0.816644 0.136 Uiso 1 1 calc R U . . .
C96 C 0.2378(11) 1.1756(8) 0.8617(8) 0.122(4) Uani 1 1 d . U . . .
H96 H 0.247237 1.227541 0.878919 0.146 Uiso 1 1 calc R U . . .
C97 C 0.1766(11) 1.1393(7) 0.8768(7) 0.118(3) Uani 1 1 d . U . . .
H97 H 0.146928 1.167210 0.902854 0.142 Uiso 1 1 calc R U . . .
C98 C 0.1584(10) 1.0621(7) 0.8540(6) 0.106(3) Uani 1 1 d . U . . .
H98 H 0.115126 1.037791 0.862621 0.127 Uiso 1 1 calc R U . . .
C99 C 0.2039(9) 1.0247(6) 0.8200(6) 0.090(2) Uani 1 1 d . U . . .
C100 C 0.1925(7) 0.9456(5) 0.7977(5) 0.071(3) Uani 1 1 d . . . . .
H100 H 0.155700 0.919397 0.810296 0.085 Uiso 1 1 calc R U . . .
C101 C 0.1078(5) 0.5227(4) 0.8026(3) 0.0330(17) Uani 1 1 d . . . . .
H101 H 0.132667 0.503919 0.770210 0.040 Uiso 1 1 calc R U . . .
C102 C 0.0639(5) 0.4741(4) 0.8180(4) 0.042(2) Uani 1 1 d . . . . .
H102 H 0.057752 0.422981 0.796132 0.050 Uiso 1 1 calc R U . . .
C103 C 0.0293(6) 0.5005(4) 0.8653(4) 0.050(2) Uani 1 1 d . . . . .
H103 H -0.000680 0.467771 0.877003 0.060 Uiso 1 1 calc R U . . .
C104 C 0.0381(6) 0.5744(4) 0.8955(4) 0.044(2) Uani 1 1 d . . . . .
H104 H 0.014228 0.593982 0.928390 0.053 Uiso 1 1 calc R U . . .
C105 C 0.0821(5) 0.6197(4) 0.8773(4) 0.0366(18) Uani 1 1 d . . . . .
H105 H 0.088001 0.670991 0.898454 0.044 Uiso 1 1 calc R U . . .
O19 O 0.4674(5) 0.5860(4) 1.1904(3) 0.077(2) Uani 1 1 d . . . . .
O20 O 0.3663(4) 0.5587(3) 1.0967(3) 0.0591(17) Uani 1 1 d . . . . .
O21 O 0.4921(4) 0.6148(3) 1.1150(3) 0.0576(16) Uani 1 1 d . . . . .
N6 N 0.4411(5) 0.5855(4) 1.1339(3) 0.0481(18) Uani 1 1 d . . . . .
N1S N 0.5127(4) 0.7238(4) 0.9904(3) 0.0443(17) Uani 1 1 d . . . . .
C1S C 0.5142(7) 0.7099(5) 0.9326(5) 0.062(3) Uani 1 1 d . . . . .
H1S H 0.479938 0.734426 0.906758 0.074 Uiso 1 1 calc R U . . .
C2S C 0.5622(8) 0.6622(7) 0.9069(5) 0.085(4) Uani 1 1 d . . . . .
H2S H 0.561356 0.654119 0.864350 0.103 Uiso 1 1 calc R U . . .
C3S C 0.6114(8) 0.6260(6) 0.9430(6) 0.085(4) Uani 1 1 d . . . . .
H3S H 0.645448 0.592406 0.926076 0.102 Uiso 1 1 calc R U . . .
C4S C 0.6110(7) 0.6389(6) 1.0034(6) 0.079(3) Uani 1 1 d . . . . .
H4S H 0.644105 0.614329 1.029749 0.095 Uiso 1 1 calc R U . . .
C5S C 0.5606(7) 0.6894(6) 1.0259(5) 0.070(3) Uani 1 1 d . . . . .
H5S H 0.560802 0.699478 1.068575 0.084 Uiso 1 1 calc R U . . .
N2S N 0.4415(10) 0.8380(8) 1.1538(5) 0.064(4) Uani 0.729(14) 1 d G U P A 1
C6S C 0.4593(9) 0.7751(7) 1.1678(5) 0.067(4) Uani 0.729(14) 1 d G U P A 1
H6SA H 0.483763 0.739556 1.142471 0.080 Uiso 0.729(14) 1 calc R U P A 1
C7S C 0.4414(8) 0.7643(5) 1.2188(5) 0.064(4) Uani 0.729(14) 1 d G U P A 1
H7SA H 0.453590 0.721316 1.228295 0.077 Uiso 0.729(14) 1 calc R U P A 1
C8S C 0.4056(9) 0.8164(6) 1.2558(5) 0.082(5) Uani 0.729(14) 1 d G U P A 1
H8SA H 0.393399 0.808969 1.290622 0.099 Uiso 0.729(14) 1 calc R U P A 1
C9S C 0.3878(9) 0.8793(6) 1.2418(5) 0.091(5) Uani 0.729(14) 1 d G U P A 1
H9SA H 0.363380 0.914861 1.267126 0.110 Uiso 0.729(14) 1 calc R U P A 1
C10S C 0.4057(10) 0.8901(6) 1.1908(5) 0.082(5) Uani 0.729(14) 1 d G U P A 1
H10A H 0.393552 0.933101 1.181302 0.099 Uiso 0.729(14) 1 calc R U P A 1
N12S N 0.439(3) 0.846(2) 1.1520(13) 0.073(9) Uani 0.271(14) 1 d G U P A 2
C56S C 0.453(3) 0.7848(18) 1.1702(16) 0.067(9) Uani 0.271(14) 1 d G U P A 2
H56A H 0.448495 0.738393 1.138659 0.080 Uiso 0.271(14) 1 calc R U P A 2
C57S C 0.473(2) 0.7919(17) 1.2347(18) 0.093(9) Uani 0.271(14) 1 d G U P A 2
H57A H 0.482962 0.750415 1.247110 0.111 Uiso 0.271(14) 1 calc R U P A 2
C58S C 0.479(3) 0.860(2) 1.2809(13) 0.105(9) Uani 0.271(14) 1 d G U P A 2
H58A H 0.493472 0.864699 1.324906 0.126 Uiso 0.271(14) 1 calc R U P A 2
C59S C 0.465(3) 0.9206(17) 1.2627(15) 0.106(10) Uani 0.271(14) 1 d G U P A 2
H59A H 0.469515 0.966962 1.294250 0.127 Uiso 0.271(14) 1 calc R U P A 2
C60S C 0.445(3) 0.9134(19) 1.1982(17) 0.084(9) Uani 0.271(14) 1 d G U P A 2
H60A H 0.435049 0.954942 1.185799 0.101 Uiso 0.271(14) 1 calc R U P A 2
N3S N -0.0345(4) 0.7162(3) 0.6079(3) 0.0456(17) Uani 1 1 d . U . . .
C11S C -0.1031(6) 0.7129(5) 0.5574(4) 0.057(2) Uani 1 1 d . U . . .
H11S H -0.129864 0.666491 0.525114 0.069 Uiso 1 1 calc R U . . .
C12S C -0.1373(7) 0.7741(5) 0.5497(5) 0.068(3) Uani 1 1 d . U . . .
H12S H -0.185552 0.769760 0.512292 0.082 Uiso 1 1 calc R U . . .
C13S C -0.1010(7) 0.8409(5) 0.5966(5) 0.070(3) Uani 1 1 d . U . . .
H13S H -0.123733 0.883706 0.592364 0.084 Uiso 1 1 calc R U . . .
C14S C -0.0314(6) 0.8454(5) 0.6497(5) 0.056(2) Uani 1 1 d . U . . .
H14S H -0.004714 0.891093 0.683252 0.068 Uiso 1 1 calc R U . . .
C15S C -0.0006(6) 0.7809(5) 0.6533(4) 0.048(2) Uani 1 1 d . U . . .
H15S H 0.047346 0.783761 0.690444 0.058 Uiso 1 1 calc R U . . .
N4S N 0.5885(6) 0.9190(7) 0.6624(8) 0.145(7) Uani 0.757(14) 1 d G U P B 1
C16S C 0.5244(8) 0.9172(7) 0.6058(6) 0.103(5) Uani 0.757(14) 1 d G U P B 1
H16A H 0.539956 0.920710 0.570955 0.124 Uiso 0.757(14) 1 calc R U P B 1
C17S C 0.4374(7) 0.9101(7) 0.6002(5) 0.087(5) Uani 0.757(14) 1 d G U P B 1
H17C H 0.393557 0.908859 0.561561 0.105 Uiso 0.757(14) 1 calc R U P B 1
C18S C 0.4146(7) 0.9049(7) 0.6513(6) 0.095(5) Uani 0.757(14) 1 d G U P B 1
H18C H 0.355126 0.900129 0.647448 0.114 Uiso 0.757(14) 1 calc R U P B 1
C19S C 0.4787(10) 0.9068(8) 0.7079(6) 0.129(6) Uani 0.757(14) 1 d G U P B 1
H19A H 0.463095 0.903249 0.742730 0.155 Uiso 0.757(14) 1 calc R U P B 1
C20S C 0.5657(8) 0.9138(8) 0.7134(7) 0.137(7) Uani 0.757(14) 1 d G U P B 1
H20A H 0.609494 0.915100 0.752124 0.165 Uiso 0.757(14) 1 calc R U P B 1
N14S N 0.582(2) 0.911(2) 0.623(2) 0.112(10) Uani 0.243(14) 1 d G U P B 2
C66S C 0.513(3) 0.947(2) 0.604(2) 0.104(9) Uani 0.243(14) 1 d G U P B 2
H66A H 0.518173 0.980191 0.582298 0.125 Uiso 0.243(14) 1 calc R U P B 2
C67S C 0.437(3) 0.936(2) 0.616(2) 0.091(9) Uani 0.243(14) 1 d G U P B 2
H67A H 0.389956 0.960909 0.602158 0.109 Uiso 0.243(14) 1 calc R U P B 2
C68S C 0.429(3) 0.888(3) 0.647(2) 0.106(9) Uani 0.243(14) 1 d G U P B 2
H68A H 0.377164 0.880123 0.655098 0.127 Uiso 0.243(14) 1 calc R U P B 2
C69S C 0.498(3) 0.851(2) 0.667(2) 0.124(10) Uani 0.243(14) 1 d G U P B 2
H69A H 0.492588 0.818618 0.688179 0.149 Uiso 0.243(14) 1 calc R U P B 2
C70S C 0.574(3) 0.863(2) 0.655(2) 0.127(10) Uani 0.243(14) 1 d G U P B 2
H70A H 0.620805 0.837899 0.668319 0.153 Uiso 0.243(14) 1 calc R U P B 2
N5S N 0.7990(8) 0.8878(6) 0.7894(6) 0.109(4) Uani 1 1 d . U . . .
C21S C 0.8335(9) 0.9056(7) 0.7500(7) 0.098(4) Uani 1 1 d . U . . .
H21S H 0.854159 0.868338 0.723041 0.118 Uiso 1 1 calc R U . . .
C22S C 0.7724(8) 0.9409(8) 0.8255(6) 0.089(3) Uani 1 1 d . U . . .
H22S H 0.748100 0.930351 0.854181 0.106 Uiso 1 1 calc R U . . .
C23S C 0.7766(7) 1.0096(7) 0.8255(5) 0.084(3) Uani 1 1 d . U . . .
H23S H 0.756755 1.045872 0.853859 0.101 Uiso 1 1 calc R U . . .
C24S C 0.8094(9) 1.0266(7) 0.7845(6) 0.095(4) Uani 1 1 d . U . . .
H24S H 0.810705 1.074165 0.782102 0.114 Uiso 1 1 calc R U . . .
C25S C 0.8406(8) 0.9725(7) 0.7465(6) 0.082(3) Uani 1 1 d . U . . .
H25S H 0.866552 0.982404 0.718460 0.099 Uiso 1 1 calc R U . . .
N6S N 0.6539(8) 0.5078(8) 0.7527(9) 0.153(5) Uani 1 1 d . U . . .
C26S C 0.6868(11) 0.4931(9) 0.7008(9) 0.132(5) Uani 1 1 d . U . . .
H26S H 0.645069 0.479835 0.658469 0.159 Uiso 1 1 calc R U . . .
C27S C 0.7657(8) 0.4959(7) 0.7056(6) 0.096(4) Uani 1 1 d . U . . .
H27S H 0.783280 0.486108 0.669129 0.115 Uiso 1 1 calc R U . . .
C28S C 0.8205(7) 0.5129(6) 0.7632(5) 0.069(3) Uani 1 1 d . U . . .
H28S H 0.880109 0.521513 0.768256 0.083 Uiso 1 1 calc R U . . .
C29S C 0.8042(7) 0.5199(5) 0.8164(5) 0.060(2) Uani 1 1 d . U . . .
H29S H 0.849847 0.527645 0.856210 0.072 Uiso 1 1 calc R U . . .
C30S C 0.7196(9) 0.5155(6) 0.8123(7) 0.099(4) Uani 1 1 d . U . . .
H30S H 0.704618 0.517637 0.848797 0.119 Uiso 1 1 calc R U . . .
N7S N 0.1983(7) 0.4593(7) 0.9767(6) 0.105(3) Uani 1 1 d . U . . .
C31S C 0.1744(9) 0.3916(9) 0.9277(6) 0.104(4) Uani 1 1 d . U . . .
H31S H 0.206371 0.377361 0.899442 0.125 Uiso 1 1 calc R U . . .
C32S C 0.1069(13) 0.3473(8) 0.9206(8) 0.123(5) Uani 1 1 d . U . . .
H32S H 0.089122 0.300088 0.887873 0.148 Uiso 1 1 calc R U . . .
C33S C 0.0629(13) 0.3724(10) 0.9628(7) 0.151(7) Uani 1 1 d . U . . .
H33S H 0.011063 0.342557 0.955651 0.181 Uiso 1 1 calc R U . . .
C34S C 0.0862(11) 0.4312(11) 1.0096(6) 0.163(8) Uani 1 1 d . U . . .
H34S H 0.056617 0.442839 1.039597 0.196 Uiso 1 1 calc R U . . .
C35S C 0.1523(10) 0.4767(8) 1.0168(6) 0.118(5) Uani 1 1 d . U . . .
H35S H 0.168233 0.522960 1.050813 0.141 Uiso 1 1 calc R U . . .
N8S N 0.8310(10) -0.3191(7) 0.3402(8) 0.131(4) Uani 1 1 d . U . . .
C36S C 0.8548(10) -0.3391(8) 0.2886(9) 0.116(5) Uani 1 1 d . U . . .
H36S H 0.910000 -0.354057 0.292049 0.139 Uiso 1 1 calc R U . . .
C37S C 0.8051(11) -0.3383(7) 0.2356(8) 0.110(4) Uani 1 1 d . U . . .
H37S H 0.824830 -0.351628 0.200040 0.132 Uiso 1 1 calc R U . . .
C38S C 0.7255(10) -0.3196(6) 0.2264(7) 0.106(4) Uani 1 1 d . U . . .
H38S H 0.689601 -0.320223 0.185136 0.127 Uiso 1 1 calc R U . . .
C39S C 0.6971(8) -0.2996(7) 0.2775(8) 0.100(4) Uani 1 1 d . U . . .
H39S H 0.640002 -0.288172 0.271797 0.120 Uiso 1 1 calc R U . . .
C40S C 0.7518(10) -0.2963(7) 0.3372(8) 0.107(4) Uani 1 1 d . U . . .
H40S H 0.735817 -0.279163 0.374456 0.128 Uiso 1 1 calc R U . . .
N9S N 0.6670(12) -0.1583(10) 0.4439(10) 0.203(5) Uani 1 1 d . U . . .
C41S C 0.7486(13) -0.1292(11) 0.4588(12) 0.187(5) Uani 1 1 d . U . . .
H41S H 0.793186 -0.136487 0.493084 0.224 Uiso 1 1 calc R U . . .
C42S C 0.7688(14) -0.0912(11) 0.4278(12) 0.183(5) Uani 1 1 d . U . . .
H42S H 0.827411 -0.068935 0.440889 0.220 Uiso 1 1 calc R U . . .
C43S C 0.7104(13) -0.0831(11) 0.3792(11) 0.184(5) Uani 1 1 d . U . . .
H43S H 0.726802 -0.056235 0.356225 0.221 Uiso 1 1 calc R U . . .
C44S C 0.6241(14) -0.1129(12) 0.3601(12) 0.194(5) Uani 1 1 d . U . . .
H44S H 0.580962 -0.107826 0.323929 0.232 Uiso 1 1 calc R U . . .
C45S C 0.6033(13) -0.1506(11) 0.3958(12) 0.192(5) Uani 1 1 d . U . . .
H45S H 0.544707 -0.170311 0.386063 0.231 Uiso 1 1 calc R U . . .
N10S N 0.9715(10) 0.0223(8) 0.6318(9) 0.113(4) Uani 0.499(10) 1 d G U P C 1
C46S C 0.9404(9) 0.0661(10) 0.5956(9) 0.115(4) Uani 0.499(10) 1 d G U P C 1
H46A H 0.880796 0.057235 0.569143 0.138 Uiso 0.499(10) 1 calc R U P C 1
C47S C 0.9967(13) 0.1228(10) 0.5982(9) 0.110(4) Uani 0.499(10) 1 d G U P C 1
H47A H 0.975462 0.152667 0.573467 0.132 Uiso 0.499(10) 1 calc R U P C 1
C48S C 1.0839(12) 0.1357(10) 0.6370(10) 0.107(4) Uani 0.499(10) 1 d G U P C 1
H48A H 1.122359 0.174428 0.638732 0.128 Uiso 0.499(10) 1 calc R U P C 1
C49S C 1.1150(9) 0.0919(11) 0.6732(9) 0.104(4) Uani 0.499(10) 1 d G U P C 1
H40A H 1.174591 0.100757 0.699673 0.125 Uiso 0.499(10) 1 calc R U P C 1
C50S C 1.0587(11) 0.0352(9) 0.6706(8) 0.106(4) Uani 0.499(10) 1 d G U P C 1
H50A H 1.079926 0.005324 0.695349 0.127 Uiso 0.499(10) 1 calc R U P C 1
N20S N 0.9933(11) -0.0046(8) 0.5656(8) 0.113(4) Uani 0.501(10) 1 d G U P C 2
C96S C 0.9894(12) 0.0539(10) 0.5439(7) 0.114(4) Uani 0.501(10) 1 d G U P C 2
H96A H 0.959380 0.046175 0.499558 0.136 Uiso 0.501(10) 1 calc R U P C 2
C97S C 1.0292(12) 0.1238(8) 0.5870(9) 0.109(4) Uani 0.501(10) 1 d G U P C 2
H97A H 1.026504 0.163794 0.572121 0.130 Uiso 0.501(10) 1 calc R U P C 2
C98S C 1.0731(12) 0.1352(8) 0.6518(8) 0.102(4) Uani 0.501(10) 1 d G U P C 2
H98A H 1.100334 0.182920 0.681268 0.122 Uiso 0.501(10) 1 calc R U P C 2
C99S C 1.0771(13) 0.0767(10) 0.6735(7) 0.103(4) Uani 0.501(10) 1 d G U P C 2
H99A H 1.107038 0.084428 0.717852 0.124 Uiso 0.501(10) 1 calc R U P C 2
C200 C 1.0372(12) 0.0068(9) 0.6304(9) 0.107(4) Uani 0.501(10) 1 d G U P C 2
H20F H 1.039915 -0.033192 0.645289 0.129 Uiso 0.501(10) 1 calc R U P C 2
N11S N 0.327(2) 0.8908(15) 0.3760(14) 0.234(7) Uani 1 1 d . U . . .
C61S C 0.372(2) 0.9425(17) 0.4331(15) 0.226(7) Uani 1 1 d . U . . .
H61A H 0.432065 0.942402 0.452681 0.272 Uiso 1 1 calc R U . . .
C62S C 0.331(2) 0.9979(17) 0.4653(15) 0.223(7) Uani 1 1 d . U . . .
H62A H 0.356971 1.035787 0.506228 0.268 Uiso 1 1 calc R U . . .
C63S C 0.243(2) 0.9845(15) 0.4232(14) 0.220(7) Uani 1 1 d . U . . .
H63A H 0.210920 1.021383 0.438499 0.263 Uiso 1 1 calc R U . . .
C64S C 0.191(2) 0.9302(16) 0.3649(14) 0.224(7) Uani 1 1 d . U . . .
H64A H 0.130255 0.925571 0.344700 0.269 Uiso 1 1 calc R U . . .
C65S C 0.250(2) 0.8798(18) 0.3392(15) 0.223(7) Uani 1 1 d . U . . .
H65A H 0.228634 0.842232 0.297769 0.267 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Er1 O9 96.31(18) . . ?
O5 Er1 O17 145.74(17) . . ?
O9 Er1 O17 86.87(18) . . ?
O5 Er1 O3 111.26(17) . . ?
O9 Er1 O3 140.07(16) . . ?
O17 Er1 O3 85.87(17) . . ?
O5 Er1 O10 136.27(17) . . ?
O9 Er1 O10 73.06(16) . . ?
O17 Er1 O10 77.29(16) . . ?
O3 Er1 O10 67.03(15) . . ?
O5 Er1 O1 71.79(17) . . ?
O9 Er1 O1 84.88(17) . . ?
O17 Er1 O1 74.55(17) . . ?
O3 Er1 O1 130.21(17) . . ?
O10 Er1 O1 144.94(16) . . ?
O5 Er1 O6 71.87(16) . . ?
O9 Er1 O6 92.04(17) . . ?
O17 Er1 O6 142.28(16) . . ?
O3 Er1 O6 71.11(17) . . ?
O10 Er1 O6 66.43(16) . . ?
O1 Er1 O6 142.94(17) . . ?
O5 Er1 N1 77.84(19) . . ?
O9 Er1 N1 151.56(19) . . ?
O17 Er1 N1 83.28(18) . . ?
O3 Er1 N1 65.74(18) . . ?
O10 Er1 N1 129.78(18) . . ?
O1 Er1 N1 66.8(2) . . ?
O6 Er1 N1 111.87(18) . . ?
O5 Er1 Nd1 110.92(12) . . ?
O9 Er1 Nd1 104.05(12) . . ?
O17 Er1 Nd1 101.21(11) . . ?
O3 Er1 Nd1 39.88(11) . . ?
O10 Er1 Nd1 38.48(11) . . ?
O1 Er1 Nd1 170.05(13) . . ?
O6 Er1 Nd1 42.68(11) . . ?
N1 Er1 Nd1 104.02(15) . . ?
O8 Er2 O12 95.03(18) . . ?
O8 Er2 O15 142.54(18) . . ?
O12 Er2 O15 111.79(17) . . ?
O8 Er2 O7 74.74(17) . . ?
O12 Er2 O7 135.89(16) . . ?
O15 Er2 O7 67.80(17) . . ?
O8 Er2 O18 86.95(18) . . ?
O12 Er2 O18 147.89(17) . . ?
O15 Er2 O18 83.65(16) . . ?
O7 Er2 O18 75.53(17) . . ?
O8 Er2 O13 81.65(17) . . ?
O12 Er2 O13 72.12(17) . . ?
O15 Er2 O13 130.37(17) . . ?
O7 Er2 O13 144.04(17) . . ?
O18 Er2 O13 76.50(17) . . ?
O8 Er2 N4 147.89(18) . . ?
O12 Er2 N4 79.71(19) . . ?
O15 Er2 N4 65.87(18) . . ?
O7 Er2 N4 130.03(18) . . ?
O18 Er2 N4 81.8(2) . . ?
O13 Er2 N4 66.53(18) . . ?
O8 Er2 O11 94.20(16) . . ?
O12 Er2 O11 72.36(16) . . ?
O15 Er2 O11 71.14(15) . . ?
O7 Er2 O11 65.96(16) . . ?
O18 Er2 O11 139.58(17) . . ?
O13 Er2 O11 143.69(16) . . ?
N4 Er2 O11 113.75(18) . . ?
O8 Er2 Nd1 105.54(12) . . ?
O12 Er2 Nd1 111.08(11) . . ?
O15 Er2 Nd1 41.29(12) . . ?
O7 Er2 Nd1 38.14(12) . . ?
O18 Er2 Nd1 99.10(12) . . ?
O13 Er2 Nd1 171.52(12) . . ?
N4 Er2 Nd1 105.88(13) . . ?
O11 Er2 Nd1 41.77(11) . . ?
O4 Nd1 O16 83.55(17) . . ?
O4 Nd1 O7 114.96(15) . . ?
O16 Nd1 O7 97.50(15) . . ?
O4 Nd1 O10 98.13(15) . . ?
O16 Nd1 O10 115.61(14) . . ?
O7 Nd1 O10 135.63(15) . . ?
O4 Nd1 O3 63.84(15) . . ?
O16 Nd1 O3 64.98(15) . . ?
O7 Nd1 O3 162.42(14) . . ?
O10 Nd1 O3 59.25(14) . . ?
O4 Nd1 O15 65.21(15) . . ?
O16 Nd1 O15 62.49(15) . . ?
O7 Nd1 O15 58.95(15) . . ?
O10 Nd1 O15 163.18(15) . . ?
O3 Nd1 O15 108.38(14) . . ?
O4 Nd1 O11 67.33(15) . . ?
O16 Nd1 O11 123.28(15) . . ?
O7 Nd1 O11 58.45(14) . . ?
O10 Nd1 O11 115.90(13) . . ?
O3 Nd1 O11 128.93(15) . . ?
O15 Nd1 O11 61.26(13) . . ?
O4 Nd1 N5 136.10(16) . . ?
O16 Nd1 N5 140.31(17) . . ?
O7 Nd1 N5 67.46(16) . . ?
O10 Nd1 N5 68.21(16) . . ?
O3 Nd1 N5 126.68(16) . . ?
O15 Nd1 N5 124.92(16) . . ?
O11 Nd1 N5 81.27(16) . . ?
O4 Nd1 O6 124.71(15) . . ?
O16 Nd1 O6 68.87(16) . . ?
O7 Nd1 O6 115.43(15) . . ?
O10 Nd1 O6 57.90(14) . . ?
O3 Nd1 O6 61.19(15) . . ?
O15 Nd1 O6 128.80(14) . . ?
O11 Nd1 O6 165.66(15) . . ?
N5 Nd1 O6 84.39(16) . . ?
O4 Nd1 N3 73.39(16) . . ?
O16 Nd1 N3 154.08(17) . . ?
O7 Nd1 N3 102.80(15) . . ?
O10 Nd1 N3 57.95(15) . . ?
O3 Nd1 N3 93.69(15) . . ?
O15 Nd1 N3 115.58(15) . . ?
O11 Nd1 N3 58.09(14) . . ?
N5 Nd1 N3 63.96(17) . . ?
O6 Nd1 N3 115.06(15) . . ?
O4 Nd1 N2 156.03(16) . . ?
O16 Nd1 N2 75.20(17) . . ?
O7 Nd1 N2 58.34(16) . . ?
O10 Nd1 N2 100.96(16) . . ?
O3 Nd1 N2 114.86(16) . . ?
O15 Nd1 N2 94.67(16) . . ?
O11 Nd1 N2 115.76(16) . . ?
N5 Nd1 N2 65.60(17) . . ?
O6 Nd1 N2 57.15(16) . . ?
N3 Nd1 N2 129.51(17) . . ?
O4 Nd1 Er1 95.07(11) . . ?
O16 Nd1 Er1 81.33(11) . . ?
O7 Nd1 Er1 149.71(11) . . ?
O10 Nd1 Er1 34.28(9) . . ?
O3 Nd1 Er1 34.62(10) . . ?
O15 Nd1 Er1 139.63(10) . . ?
O11 Nd1 Er1 145.38(9) . . ?
N5 Nd1 Er1 94.10(12) . . ?
O6 Nd1 Er1 35.94(10) . . ?
N3 Nd1 Er1 88.93(11) . . ?
N2 Nd1 Er1 92.61(12) . . ?
C1 O1 Er1 121.5(5) . . ?
C7 O3 Er1 123.6(4) . . ?
C7 O3 Nd1 129.9(4) . . ?
Er1 O3 Nd1 105.50(17) . . ?
C9 O4 Nd1 141.0(5) . . ?
C30 O5 Er1 142.1(5) . . ?
C32 O6 Er1 133.5(5) . . ?
C32 O6 Nd1 123.9(4) . . ?
Er1 O6 Nd1 101.38(17) . . ?
C38 O7 Er2 125.3(4) . . ?
C38 O7 Nd1 126.6(4) . . ?
Er2 O7 Nd1 107.85(19) . . ?
C40 O8 Er2 132.2(4) . . ?
C61 O9 Er1 129.5(5) . . ?
C63 O10 Er1 123.5(4) . . ?
C63 O10 Nd1 128.7(4) . . ?
Er1 O10 Nd1 107.24(16) . . ?
C69 O11 Er2 133.2(4) . . ?
C69 O11 Nd1 123.7(4) . . ?
Er2 O11 Nd1 101.88(15) . . ?
C71 O12 Er2 140.0(5) . . ?
C82 O13 Er2 119.5(5) . . ?
C88 O15 Er2 123.7(4) . . ?
C88 O15 Nd1 131.3(4) . . ?
Er2 O15 Nd1 104.06(16) . . ?
C90 O16 Nd1 137.5(5) . . ?
Er1 O17 H17A 126.7 . . ?
Er1 O17 H17B 127.5 . . ?
H17A O17 H17B 104.5 . . ?
Er2 O18 H18A 125.4 . . ?
Er2 O18 H18B 125.8 . . ?
H18A O18 H18B 104.5 . . ?
C6 N1 C2 121.2(6) . . ?
C6 N1 Er1 121.4(4) . . ?
C2 N1 Er1 116.7(5) . . ?
C33 N2 C37 118.3(6) . . ?
C33 N2 Nd1 122.8(5) . . ?
C37 N2 Nd1 118.8(4) . . ?
C68 N3 C64 118.2(5) . . ?
C68 N3 Nd1 121.2(4) . . ?
C64 N3 Nd1 120.6(4) . . ?
C83 N4 C87 120.7(7) . . ?
C83 N4 Er2 117.6(5) . . ?
C87 N4 Er2 121.5(5) . . ?
C105 N5 C101 116.4(6) . . ?
C105 N5 Nd1 121.8(4) . . ?
C101 N5 Nd1 121.7(5) . . ?
O2 C1 O1 127.0(8) . . ?
O2 C1 C2 117.5(7) . . ?
O1 C1 C2 115.5(6) . . ?
N1 C2 C3 119.8(7) . . ?
N1 C2 C1 114.4(6) . . ?
C3 C2 C1 125.7(7) . . ?
C4 C3 C2 119.8(7) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.6(7) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 117.7(7) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
N1 C6 C5 121.6(7) . . ?
N1 C6 C7 112.1(6) . . ?
C5 C6 C7 126.3(7) . . ?
O3 C7 C8 125.0(6) . . ?
O3 C7 C6 113.9(7) . . ?
C8 C7 C6 121.0(7) . . ?
C7 C8 C9 122.2(7) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
O4 C9 C8 122.4(7) . . ?
O4 C9 C10 118.2(6) . . ?
C8 C9 C10 119.4(7) . . ?
C11 C10 C19 119.0(7) . . ?
C11 C10 C9 117.7(7) . . ?
C19 C10 C9 123.3(7) . . ?
C10 C11 C12 121.9(7) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 123.1(7) . . ?
C11 C12 C17 118.8(7) . . ?
C13 C12 C17 118.0(8) . . ?
C14 C13 C12 122.3(8) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C13 C14 C15 119.7(8) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 120.5(9) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.5(9) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 122.8(8) . . ?
C16 C17 C12 118.8(8) . . ?
C18 C17 C12 118.4(8) . . ?
C19 C18 C17 121.5(8) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C10 120.4(8) . . ?
C18 C19 H19 119.8 . . ?
C10 C19 H19 119.8 . . ?
C29 C20 C21 122.0(8) . . ?
C29 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C26 C21 C22 120.0(7) . . ?
C26 C21 C20 118.4(8) . . ?
C22 C21 C20 121.6(8) . . ?
C23 C22 C21 119.4(9) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.1(9) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 122.0(8) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C24 C25 C26 119.8(9) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 118.7(8) . . ?
C21 C26 C27 118.1(7) . . ?
C25 C26 C27 123.2(8) . . ?
C28 C27 C26 121.8(7) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C29 120.3(8) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C20 C29 C28 119.4(7) . . ?
C20 C29 C30 117.6(7) . . ?
C28 C29 C30 123.0(7) . . ?
O5 C30 C31 121.8(7) . . ?
O5 C30 C29 116.4(7) . . ?
C31 C30 C29 121.8(7) . . ?
C30 C31 C32 123.6(7) . . ?
C30 C31 H31 118.2 . . ?
C32 C31 H31 118.2 . . ?
O6 C32 C31 126.0(7) . . ?
O6 C32 C33 115.2(6) . . ?
C31 C32 C33 118.8(6) . . ?
N2 C33 C34 122.5(7) . . ?
N2 C33 C32 114.9(7) . . ?
C34 C33 C32 122.5(7) . . ?
C35 C34 C33 118.7(8) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C36 120.4(8) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C37 117.8(7) . . ?
C35 C36 H36 121.1 . . ?
C37 C36 H36 121.1 . . ?
N2 C37 C36 122.3(7) . . ?
N2 C37 C38 115.2(6) . . ?
C36 C37 C38 122.5(7) . . ?
O7 C38 C39 124.4(7) . . ?
O7 C38 C37 115.0(6) . . ?
C39 C38 C37 120.5(7) . . ?
C38 C39 C40 124.5(7) . . ?
C38 C39 H39 117.8 . . ?
C40 C39 H39 117.8 . . ?
O8 C40 C39 123.2(7) . . ?
O8 C40 C41 115.8(7) . . ?
C39 C40 C41 121.1(7) . . ?
C42 C41 C50 119.2(7) . . ?
C42 C41 C40 119.7(7) . . ?
C50 C41 C40 121.0(7) . . ?
C41 C42 C43 122.2(8) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C42 C43 C44 122.4(8) . . ?
C42 C43 C48 118.6(7) . . ?
C44 C43 C48 118.9(8) . . ?
C45 C44 C43 121.2(9) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C44 C45 C46 120.5(9) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 120.3(9) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 122.2(9) . . ?
C46 C47 H47 118.9 . . ?
C48 C47 H47 118.9 . . ?
C49 C48 C47 124.6(8) . . ?
C49 C48 C43 118.5(7) . . ?
C47 C48 C43 116.9(8) . . ?
C50 C49 C48 121.3(8) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C49 C50 C41 120.0(8) . . ?
C49 C50 H50 120.0 . . ?
C41 C50 H50 120.0 . . ?
C60 C51 C52 122.6(7) . . ?
C60 C51 H51 118.7 . . ?
C52 C51 H51 118.7 . . ?
C53 C52 C51 122.1(8) . . ?
C53 C52 C57 119.2(8) . . ?
C51 C52 C57 118.6(8) . . ?
C54 C53 C52 121.0(10) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C53 C54 C55 120.2(10) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C56 C55 C54 120.4(10) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C57 119.5(9) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C58 C57 C52 118.8(8) . . ?
C58 C57 C56 121.4(8) . . ?
C52 C57 C56 119.7(9) . . ?
C59 C58 C57 120.7(8) . . ?
C59 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
C58 C59 C60 121.2(8) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 H59 119.4 . . ?
C51 C60 C59 117.9(7) . . ?
C51 C60 C61 119.6(7) . . ?
C59 C60 C61 122.6(7) . . ?
O9 C61 C62 123.7(7) . . ?
O9 C61 C60 116.3(6) . . ?
C62 C61 C60 119.8(6) . . ?
C63 C62 C61 123.9(6) . . ?
C63 C62 H62 118.0 . . ?
C61 C62 H62 118.0 . . ?
O10 C63 C62 125.4(6) . . ?
O10 C63 C64 113.6(6) . . ?
C62 C63 C64 120.9(6) . . ?
N3 C64 C65 122.6(6) . . ?
N3 C64 C63 114.8(5) . . ?
C65 C64 C63 122.6(6) . . ?
C66 C65 C64 118.2(7) . . ?
C66 C65 H65 120.9 . . ?
C64 C65 H65 120.9 . . ?
C65 C66 C67 119.8(6) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 H66 120.1 . . ?
C66 C67 C68 119.4(7) . . ?
C66 C67 H67 120.3 . . ?
C68 C67 H67 120.3 . . ?
N3 C68 C67 121.7(6) . . ?
N3 C68 C69 115.5(6) . . ?
C67 C68 C69 122.5(6) . . ?
O11 C69 C70 125.9(6) . . ?
O11 C69 C68 116.1(6) . . ?
C70 C69 C68 118.0(6) . . ?
C69 C70 C71 124.5(7) . . ?
C69 C70 H70 117.8 . . ?
C71 C70 H70 117.8 . . ?
O12 C71 C70 123.0(7) . . ?
O12 C71 C72 117.1(6) . . ?
C70 C71 C72 119.9(7) . . ?
C73 C72 C81 119.6(7) . . ?
C73 C72 C71 122.7(7) . . ?
C81 C72 C71 117.6(7) . . ?
C72 C73 C74 121.2(7) . . ?
C72 C73 H73 119.4 . . ?
C74 C73 H73 119.4 . . ?
C73 C74 C75 121.1(8) . . ?
C73 C74 C79 119.5(8) . . ?
C75 C74 C79 119.4(8) . . ?
C76 C75 C74 120.9(10) . . ?
C76 C75 H75 119.5 . . ?
C74 C75 H75 119.5 . . ?
C75 C76 C77 119.1(10) . . ?
C75 C76 H76 120.4 . . ?
C77 C76 H76 120.4 . . ?
C78 C77 C76 122.1(10) . . ?
C78 C77 H77 119.0 . . ?
C76 C77 H77 119.0 . . ?
C77 C78 C79 119.2(9) . . ?
C77 C78 H78 120.4 . . ?
C79 C78 H78 120.4 . . ?
C80 C79 C74 118.9(7) . . ?
C80 C79 C78 121.9(8) . . ?
C74 C79 C78 119.2(8) . . ?
C81 C80 C79 121.1(8) . . ?
C81 C80 H80 119.5 . . ?
C79 C80 H80 119.5 . . ?
C80 C81 C72 119.7(8) . . ?
C80 C81 H81 120.2 . . ?
C72 C81 H81 120.2 . . ?
O14 C82 O13 128.2(8) . . ?
O14 C82 C83 118.7(8) . . ?
O13 C82 C83 113.1(7) . . ?
N4 C83 C84 121.0(8) . . ?
N4 C83 C82 115.1(7) . . ?
C84 C83 C82 123.9(8) . . ?
C85 C84 C83 118.1(8) . . ?
C85 C84 H84 121.0 . . ?
C83 C84 H84 121.0 . . ?
C84 C85 C86 121.0(8) . . ?
C84 C85 H85 119.5 . . ?
C86 C85 H85 119.5 . . ?
C87 C86 C85 118.0(8) . . ?
C87 C86 H86 121.0 . . ?
C85 C86 H86 121.0 . . ?
N4 C87 C86 121.1(8) . . ?
N4 C87 C88 112.3(7) . . ?
C86 C87 C88 126.6(8) . . ?
O15 C88 C89 123.6(7) . . ?
O15 C88 C87 115.6(6) . . ?
C89 C88 C87 120.7(7) . . ?
C88 C89 C90 123.7(7) . . ?
C88 C89 H89 118.2 . . ?
C90 C89 H89 118.2 . . ?
O16 C90 C89 123.5(7) . . ?
O16 C90 C91 117.0(8) . . ?
C89 C90 C91 119.4(8) . . ?
C100 C91 C92 118.8(9) . . ?
C100 C91 C90 120.1(9) . . ?
C92 C91 C90 121.0(10) . . ?
C93 C92 C91 122.2(12) . . ?
C93 C92 H92 118.9 . . ?
C91 C92 H92 118.9 . . ?
C94 C93 C92 120.0(13) . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C94 C99 120.3(12) . . ?
C93 C94 C95 116.5(14) . . ?
C99 C94 C95 123.2(14) . . ?
C96 C95 C94 111.9(16) . . ?
C96 C95 H95 124.0 . . ?
C94 C95 H95 124.0 . . ?
C95 C96 C97 125.9(15) . . ?
C95 C96 H96 117.0 . . ?
C97 C96 H96 117.0 . . ?
C96 C97 C98 121.4(16) . . ?
C96 C97 H97 119.3 . . ?
C98 C97 H97 119.3 . . ?
C99 C98 C97 117.8(16) . . ?
C99 C98 H98 121.1 . . ?
C97 C98 H98 121.1 . . ?
C98 C99 C94 119.6(13) . . ?
C98 C99 C100 121.3(14) . . ?
C94 C99 C100 119.1(13) . . ?
C91 C100 C99 119.5(12) . . ?
C91 C100 H100 120.3 . . ?
C99 C100 H100 120.3 . . ?
N5 C101 C102 122.8(7) . . ?
N5 C101 H101 118.6 . . ?
C102 C101 H101 118.6 . . ?
C103 C102 C101 119.1(7) . . ?
C103 C102 H102 120.4 . . ?
C101 C102 H102 120.4 . . ?
C102 C103 C104 119.3(8) . . ?
C102 C103 H103 120.3 . . ?
C104 C103 H103 120.3 . . ?
C103 C104 C105 118.4(8) . . ?
C103 C104 H104 120.8 . . ?
C105 C104 H104 120.8 . . ?
N5 C105 C104 123.9(7) . . ?
N5 C105 H105 118.0 . . ?
C104 C105 H105 118.0 . . ?
O20 N6 O19 121.9(8) . . ?
O20 N6 O21 119.2(7) . . ?
O19 N6 O21 118.9(8) . . ?
C1S N1S C5S 117.6(8) . . ?
N1S C1S C2S 123.7(8) . . ?
N1S C1S H1S 118.1 . . ?
C2S C1S H1S 118.1 . . ?
C1S C2S C3S 119.1(10) . . ?
C1S C2S H2S 120.4 . . ?
C3S C2S H2S 120.4 . . ?
C4S C3S C2S 118.7(10) . . ?
C4S C3S H3S 120.6 . . ?
C2S C3S H3S 120.6 . . ?
C3S C4S C5S 118.1(9) . . ?
C3S C4S H4S 121.0 . . ?
C5S C4S H4S 121.0 . . ?
N1S C5S C4S 122.7(9) . . ?
N1S C5S H5S 118.6 . . ?
C4S C5S H5S 118.6 . . ?
C6S N2S C10S 120.0 . . ?
C7S C6S N2S 120.0 . . ?
C7S C6S H6SA 120.0 . . ?
N2S C6S H6SA 120.0 . . ?
C6S C7S C8S 120.0 . . ?
C6S C7S H7SA 120.0 . . ?
C8S C7S H7SA 120.0 . . ?
C9S C8S C7S 120.0 . . ?
C9S C8S H8SA 120.0 . . ?
C7S C8S H8SA 120.0 . . ?
C10S C9S C8S 120.0 . . ?
C10S C9S H9SA 120.0 . . ?
C8S C9S H9SA 120.0 . . ?
C9S C10S N2S 120.0 . . ?
C9S C10S H10A 120.0 . . ?
N2S C10S H10A 120.0 . . ?
C56S N12S C60S 120.0 . . ?
C57S C56S N12S 120.0 . . ?
C57S C56S H56A 120.0 . . ?
N12S C56S H56A 120.0 . . ?
C56S C57S C58S 120.0 . . ?
C56S C57S H57A 120.0 . . ?
C58S C57S H57A 120.0 . . ?
C59S C58S C57S 120.0 . . ?
C59S C58S H58A 120.0 . . ?
C57S C58S H58A 120.0 . . ?
C58S C59S C60S 120.0 . . ?
C58S C59S H59A 120.0 . . ?
C60S C59S H59A 120.0 . . ?
C59S C60S N12S 120.0 . . ?
C59S C60S H60A 120.0 . . ?
N12S C60S H60A 120.0 . . ?
C15S N3S C11S 117.4(7) . . ?
N3S C11S C12S 122.8(8) . . ?
N3S C11S H11S 118.6 . . ?
C12S C11S H11S 118.6 . . ?
C13S C12S C11S 119.2(9) . . ?
C13S C12S H12S 120.4 . . ?
C11S C12S H12S 120.4 . . ?
C12S C13S C14S 118.9(9) . . ?
C12S C13S H13S 120.5 . . ?
C14S C13S H13S 120.5 . . ?
C13S C14S C15S 118.1(9) . . ?
C13S C14S H14S 121.0 . . ?
C15S C14S H14S 121.0 . . ?
N3S C15S C14S 123.5(8) . . ?
N3S C15S H15S 118.3 . . ?
C14S C15S H15S 118.3 . . ?
C16S N4S C20S 120.0 . . ?
N4S C16S C17S 120.0 . . ?
N4S C16S H16A 120.0 . . ?
C17S C16S H16A 120.0 . . ?
C16S C17S C18S 120.0 . . ?
C16S C17S H17C 120.0 . . ?
C18S C17S H17C 120.0 . . ?
C17S C18S C19S 120.0 . . ?
C17S C18S H18C 120.0 . . ?
C19S C18S H18C 120.0 . . ?
C20S C19S C18S 120.0 . . ?
C20S C19S H19A 120.0 . . ?
C18S C19S H19A 120.0 . . ?
C19S C20S N4S 120.0 . . ?
C19S C20S H20A 120.0 . . ?
N4S C20S H20A 120.0 . . ?
C66S N14S C70S 120.0 . . ?
C67S C66S N14S 120.0 . . ?
C67S C66S H66A 120.0 . . ?
N14S C66S H66A 120.0 . . ?
C66S C67S C68S 120.0 . . ?
C66S C67S H67A 120.0 . . ?
C68S C67S H67A 120.0 . . ?
C69S C68S C67S 120.0 . . ?
C69S C68S H68A 120.0 . . ?
C67S C68S H68A 120.0 . . ?
C70S C69S C68S 120.0 . . ?
C70S C69S H69A 120.0 . . ?
C68S C69S H69A 120.0 . . ?
C69S C70S N14S 120.0 . . ?
C69S C70S H70A 120.0 . . ?
N14S C70S H70A 120.0 . . ?
C22S N5S C21S 115.3(11) . . ?
C25S C21S N5S 124.2(12) . . ?
C25S C21S H21S 117.9 . . ?
N5S C21S H21S 117.9 . . ?
N5S C22S C23S 124.9(12) . . ?
N5S C22S H22S 117.6 . . ?
C23S C22S H22S 117.6 . . ?
C22S C23S C24S 119.5(12) . . ?
C22S C23S H23S 120.3 . . ?
C24S C23S H23S 120.3 . . ?
C23S C24S C25S 117.6(13) . . ?
C23S C24S H24S 121.2 . . ?
C25S C24S H24S 121.2 . . ?
C21S C25S C24S 118.4(12) . . ?
C21S C25S H25S 120.8 . . ?
C24S C25S H25S 120.8 . . ?
C30S N6S C26S 112.2(12) . . ?
C27S C26S N6S 126.7(15) . . ?
C27S C26S H26S 116.7 . . ?
N6S C26S H26S 116.7 . . ?
C26S C27S C28S 115.3(15) . . ?
C26S C27S H27S 122.4 . . ?
C28S C27S H27S 122.4 . . ?
C27S C28S C29S 127.9(12) . . ?
C27S C28S H28S 116.1 . . ?
C29S C28S H28S 116.1 . . ?
C28S C29S C30S 117.6(11) . . ?
C28S C29S H29S 121.2 . . ?
C30S C29S H29S 121.2 . . ?
C29S C30S N6S 119.2(13) . . ?
C29S C30S H30S 120.4 . . ?
N6S C30S H30S 120.4 . . ?
C35S N7S C31S 118.5(12) . . ?
C32S C31S N7S 119.2(15) . . ?
C32S C31S H31S 120.4 . . ?
N7S C31S H31S 120.4 . . ?
C31S C32S C33S 117.0(14) . . ?
C31S C32S H32S 121.5 . . ?
C33S C32S H32S 121.5 . . ?
C34S C33S C32S 124.8(16) . . ?
C34S C33S H33S 117.6 . . ?
C32S C33S H33S 117.6 . . ?
C33S C34S C35S 118.8(15) . . ?
C33S C34S H34S 120.6 . . ?
C35S C34S H34S 120.6 . . ?
C34S C35S N7S 121.3(13) . . ?
C34S C35S H35S 119.3 . . ?
N7S C35S H35S 119.3 . . ?
C36S N8S C40S 121.4(15) . . ?
C37S C36S N8S 120.4(16) . . ?
C37S C36S H36S 119.8 . . ?
N8S C36S H36S 119.8 . . ?
C36S C37S C38S 123.5(17) . . ?
C36S C37S H37S 118.2 . . ?
C38S C37S H37S 118.2 . . ?
C37S C38S C39S 118.6(15) . . ?
C37S C38S H38S 120.7 . . ?
C39S C38S H38S 120.7 . . ?
C38S C39S C40S 119.4(14) . . ?
C38S C39S H39S 120.3 . . ?
C40S C39S H39S 120.3 . . ?
C39S C40S N8S 116.5(15) . . ?
C39S C40S H40S 121.7 . . ?
N8S C40S H40S 121.7 . . ?
C45S N9S C41S 121.1(19) . . ?
C42S C41S N9S 121(2) . . ?
C42S C41S H41S 119.3 . . ?
N9S C41S H41S 119.3 . . ?
C43S C42S C41S 121(2) . . ?
C43S C42S H42S 119.7 . . ?
C41S C42S H42S 119.7 . . ?
C42S C43S C44S 121(2) . . ?
C42S C43S H43S 119.5 . . ?
C44S C43S H43S 119.5 . . ?
C43S C44S C45S 117(2) . . ?
C43S C44S H44S 121.4 . . ?
C45S C44S H44S 121.4 . . ?
N9S C45S C44S 118(2) . . ?
N9S C45S H45S 120.8 . . ?
C44S C45S H45S 120.8 . . ?
C46S N10S C50S 120.0 . . ?
C47S C46S N10S 120.0 . . ?
C47S C46S H46A 120.0 . . ?
N10S C46S H46A 120.0 . . ?
C46S C47S C48S 120.0 . . ?
C46S C47S H47A 120.0 . . ?
C48S C47S H47A 120.0 . . ?
C49S C48S C47S 120.0 . . ?
C49S C48S H48A 120.0 . . ?
C47S C48S H48A 120.0 . . ?
C48S C49S C50S 120.0 . . ?
C48S C49S H40A 120.0 . . ?
C50S C49S H40A 120.0 . . ?
C49S C50S N10S 120.0 . . ?
C49S C50S H50A 120.0 . . ?
N10S C50S H50A 120.0 . . ?
C96S N20S C200 120.0 . . ?
C97S C96S N20S 120.0 . . ?
C97S C96S H96A 120.0 . . ?
N20S C96S H96A 120.0 . . ?
C96S C97S C98S 120.0 . . ?
C96S C97S H97A 120.0 . . ?
C98S C97S H97A 120.0 . . ?
C97S C98S C99S 120.0 . . ?
C97S C98S H98A 120.0 . . ?
C99S C98S H98A 120.0 . . ?
C200 C99S C98S 120.0 . . ?
C200 C99S H99A 120.0 . . ?
C98S C99S H99A 120.0 . . ?
C99S C200 N20S 120.0 . . ?
C99S C200 H20F 120.0 . . ?
N20S C200 H20F 120.0 . . ?
C65S N11S C61S 133(4) . . ?
N11S C61S C62S 121(4) . . ?
N11S C61S H61A 119.3 . . ?
C62S C61S H61A 119.3 . . ?
C63S C62S C61S 106(3) . . ?
C63S C62S H62A 127.2 . . ?
C61S C62S H62A 127.2 . . ?
C64S C63S C62S 136(3) . . ?
C64S C63S H63A 112.2 . . ?
C62S C63S H63A 112.2 . . ?
C63S C64S C65S 109(3) . . ?
C63S C64S H64A 125.6 . . ?
C65S C64S H64A 125.6 . . ?
N11S C65S C64S 116(4) . . ?
N11S C65S H65A 122.2 . . ?
C64S C65S H65A 122.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O5 2.257(5) . ?
Er1 O9 2.290(5) . ?
Er1 O17 2.309(5) . ?
Er1 O3 2.325(5) . ?
Er1 O10 2.326(4) . ?
Er1 O1 2.347(5) . ?
Er1 O6 2.361(5) . ?
Er1 N1 2.388(6) . ?
Er1 Nd1 3.9438(6) . ?
Er2 O8 2.257(5) . ?
Er2 O12 2.278(5) . ?
Er2 O15 2.313(5) . ?
Er2 O7 2.319(5) . ?
Er2 O18 2.335(5) . ?
Er2 O13 2.362(5) . ?
Er2 N4 2.384(6) . ?
Er2 O11 2.390(4) . ?
Er2 Nd1 3.9468(6) . ?
Nd1 O4 2.429(5) . ?
Nd1 O16 2.480(5) . ?
Nd1 O7 2.561(5) . ?
Nd1 O10 2.570(4) . ?
Nd1 O3 2.624(5) . ?
Nd1 O15 2.685(5) . ?
Nd1 O11 2.687(4) . ?
Nd1 N5 2.717(6) . ?
Nd1 O6 2.727(5) . ?
Nd1 N3 2.757(5) . ?
Nd1 N2 2.761(6) . ?
O1 C1 1.265(9) . ?
O2 C1 1.233(9) . ?
O3 C7 1.290(9) . ?
O4 C9 1.248(8) . ?
O5 C30 1.258(9) . ?
O6 C32 1.269(8) . ?
O7 C38 1.277(9) . ?
O8 C40 1.259(9) . ?
O9 C61 1.277(8) . ?
O10 C63 1.287(8) . ?
O11 C69 1.275(8) . ?
O12 C71 1.264(8) . ?
O13 C82 1.271(9) . ?
O14 C82 1.213(9) . ?
O15 C88 1.299(8) . ?
O16 C90 1.269(10) . ?
O17 H17A 0.8698 . ?
O17 H17B 0.8700 . ?
O18 H18A 0.8702 . ?
O18 H18B 0.8704 . ?
N1 C6 1.317(9) . ?
N1 C2 1.348(9) . ?
N2 C33 1.337(9) . ?
N2 C37 1.346(9) . ?
N3 C68 1.333(8) . ?
N3 C64 1.342(8) . ?
N4 C83 1.338(10) . ?
N4 C87 1.341(9) . ?
N5 C105 1.336(9) . ?
N5 C101 1.351(9) . ?
C1 C2 1.502(11) . ?
C2 C3 1.380(10) . ?
C3 C4 1.369(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.505(9) . ?
C7 C8 1.371(10) . ?
C8 C9 1.428(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.465(10) . ?
C10 C11 1.379(10) . ?
C10 C19 1.410(11) . ?
C11 C12 1.400(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.407(10) . ?
C12 C17 1.421(11) . ?
C13 C14 1.348(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.411(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.414(11) . ?
C18 C19 1.362(11) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C29 1.350(10) . ?
C20 C21 1.430(10) . ?
C20 H20 0.9500 . ?
C21 C26 1.411(11) . ?
C21 C22 1.417(12) . ?
C22 C23 1.366(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.401(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.348(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.416(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.422(11) . ?
C27 C28 1.352(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.416(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.491(9) . ?
C30 C31 1.387(10) . ?
C31 C32 1.400(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.496(10) . ?
C33 C34 1.380(11) . ?
C34 C35 1.365(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.392(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.462(10) . ?
C38 C39 1.374(10) . ?
C39 C40 1.440(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.476(10) . ?
C41 C42 1.365(11) . ?
C41 C50 1.409(11) . ?
C42 C43 1.397(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.404(11) . ?
C43 C48 1.419(11) . ?
C44 C45 1.349(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.377(13) . ?
C45 H45 0.9500 . ?
C46 C47 1.340(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.415(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.408(11) . ?
C49 C50 1.368(11) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C60 1.354(10) . ?
C51 C52 1.405(11) . ?
C51 H51 0.9500 . ?
C52 C53 1.391(12) . ?
C52 C57 1.406(12) . ?
C53 C54 1.365(13) . ?
C53 H53 0.9500 . ?
C54 C55 1.410(15) . ?
C54 H54 0.9500 . ?
C55 C56 1.368(14) . ?
C55 H55 0.9500 . ?
C56 C57 1.419(13) . ?
C56 H56 0.9500 . ?
C57 C58 1.404(12) . ?
C58 C59 1.356(11) . ?
C58 H58 0.9500 . ?
C59 C60 1.420(10) . ?
C59 H59 0.9500 . ?
C60 C61 1.494(10) . ?
C61 C62 1.400(10) . ?
C62 C63 1.361(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.491(9) . ?
C64 C65 1.403(9) . ?
C65 C66 1.355(10) . ?
C65 H65 0.9500 . ?
C66 C67 1.369(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.394(9) . ?
C67 H67 0.9500 . ?
C68 C69 1.494(9) . ?
C69 C70 1.381(10) . ?
C70 C71 1.396(10) . ?
C70 H70 0.9500 . ?
C71 C72 1.496(10) . ?
C72 C73 1.374(11) . ?
C72 C81 1.417(10) . ?
C73 C74 1.397(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.400(12) . ?
C74 C79 1.411(11) . ?
C75 C76 1.368(13) . ?
C75 H75 0.9500 . ?
C76 C77 1.401(15) . ?
C76 H76 0.9500 . ?
C77 C78 1.360(14) . ?
C77 H77 0.9500 . ?
C78 C79 1.417(11) . ?
C78 H78 0.9500 . ?
C79 C80 1.407(12) . ?
C80 C81 1.376(11) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 C83 1.522(11) . ?
C83 C84 1.379(11) . ?
C84 C85 1.372(12) . ?
C84 H84 0.9500 . ?
C85 C86 1.386(13) . ?
C85 H85 0.9500 . ?
C86 C87 1.372(11) . ?
C86 H86 0.9500 . ?
C87 C88 1.473(11) . ?
C88 C89 1.383(10) . ?
C89 C90 1.386(11) . ?
C89 H89 0.9500 . ?
C90 C91 1.503(10) . ?
C91 C100 1.339(14) . ?
C91 C92 1.404(14) . ?
C92 C93 1.382(12) . ?
C92 H92 0.9500 . ?
C93 C94 1.326(17) . ?
C93 H93 0.9500 . ?
C94 C99 1.408(19) . ?
C94 C95 1.513(16) . ?
C95 C96 1.29(2) . ?
C95 H95 0.9500 . ?
C96 C97 1.40(2) . ?
C96 H96 0.9500 . ?
C97 C98 1.414(16) . ?
C97 H97 0.9500 . ?
C98 C99 1.332(17) . ?
C98 H98 0.9500 . ?
C99 C100 1.449(14) . ?
C100 H100 0.9500 . ?
C101 C102 1.375(10) . ?
C101 H101 0.9500 . ?
C102 C103 1.365(11) . ?
C102 H102 0.9500 . ?
C103 C104 1.368(11) . ?
C103 H103 0.9500 . ?
C104 C105 1.372(11) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
O19 N6 1.246(8) . ?
O20 N6 1.230(9) . ?
O21 N6 1.262(9) . ?
N1S C1S 1.297(11) . ?
N1S C5S 1.320(11) . ?
C1S C2S 1.360(13) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.362(14) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.353(15) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.393(14) . ?
C4S H4S 0.9500 . ?
C5S H5S 0.9500 . ?
N2S C6S 1.3900 . ?
N2S C10S 1.3900 . ?
C6S C7S 1.3900 . ?
C6S H6SA 0.9500 . ?
C7S C8S 1.3900 . ?
C7S H7SA 0.9500 . ?
C8S C9S 1.3900 . ?
C8S H8SA 0.9500 . ?
C9S C10S 1.3900 . ?
C9S H9SA 0.9500 . ?
C10S H10A 0.9500 . ?
N12S C56S 1.3900 . ?
N12S C60S 1.3900 . ?
C56S C57S 1.3900 . ?
C56S H56A 0.9500 . ?
C57S C58S 1.3900 . ?
C57S H57A 0.9500 . ?
C58S C59S 1.3900 . ?
C58S H58A 0.9500 . ?
C59S C60S 1.3900 . ?
C59S H59A 0.9500 . ?
C60S H60A 0.9500 . ?
N3S C15S 1.319(10) . ?
N3S C11S 1.327(10) . ?
C11S C12S 1.381(12) . ?
C11S H11S 0.9500 . ?
C12S C13S 1.364(13) . ?
C12S H12S 0.9500 . ?
C13S C14S 1.367(13) . ?
C13S H13S 0.9500 . ?
C14S C15S 1.394(12) . ?
C14S H14S 0.9500 . ?
C15S H15S 0.9500 . ?
N4S C16S 1.3900 . ?
N4S C20S 1.3900 . ?
C16S C17S 1.3900 . ?
C16S H16A 0.9500 . ?
C17S C18S 1.3900 . ?
C17S H17C 0.9500 . ?
C18S C19S 1.3900 . ?
C18S H18C 0.9500 . ?
C19S C20S 1.3900 . ?
C19S H19A 0.9500 . ?
C20S H20A 0.9500 . ?
N14S C66S 1.3900 . ?
N14S C70S 1.3900 . ?
C66S C67S 1.3900 . ?
C66S H66A 0.9500 . ?
C67S C68S 1.3900 . ?
C67S H67A 0.9500 . ?
C68S C69S 1.3900 . ?
C68S H68A 0.9500 . ?
C69S C70S 1.3900 . ?
C69S H69A 0.9500 . ?
C70S H70A 0.9500 . ?
N5S C22S 1.299(14) . ?
N5S C21S 1.346(14) . ?
C21S C25S 1.342(15) . ?
C21S H21S 0.9500 . ?
C22S C23S 1.344(16) . ?
C22S H22S 0.9500 . ?
C23S C24S 1.356(16) . ?
C23S H23S 0.9500 . ?
C24S C25S 1.377(15) . ?
C24S H24S 0.9500 . ?
C25S H25S 0.9500 . ?
N6S C30S 1.42(2) . ?
N6S C26S 1.43(2) . ?
C26S C27S 1.26(2) . ?
C26S H26S 0.9500 . ?
C27S C28S 1.282(14) . ?
C27S H27S 0.9500 . ?
C28S C29S 1.319(13) . ?
C28S H28S 0.9500 . ?
C29S C30S 1.359(15) . ?
C29S H29S 0.9500 . ?
C30S H30S 0.9500 . ?
N7S C35S 1.353(16) . ?
N7S C31S 1.382(17) . ?
C31S C32S 1.31(2) . ?
C31S H31S 0.9500 . ?
C32S C33S 1.38(2) . ?
C32S H32S 0.9500 . ?
C33S C34S 1.25(2) . ?
C33S H33S 0.9500 . ?
C34S C35S 1.309(18) . ?
C34S H34S 0.9500 . ?
C35S H35S 0.9500 . ?
N8S C36S 1.33(2) . ?
N8S C40S 1.380(18) . ?
C36S C37S 1.25(2) . ?
C36S H36S 0.9500 . ?
C37S C38S 1.341(18) . ?
C37S H37S 0.9500 . ?
C38S C39S 1.365(19) . ?
C38S H38S 0.9500 . ?
C39S C40S 1.37(2) . ?
C39S H39S 0.9500 . ?
C40S H40S 0.9500 . ?
N9S C45S 1.32(2) . ?
N9S C41S 1.33(2) . ?
C41S C42S 1.30(2) . ?
C41S H41S 0.9500 . ?
C42S C43S 1.29(2) . ?
C42S H42S 0.9500 . ?
C43S C44S 1.38(2) . ?
C43S H43S 0.9500 . ?
C44S C45S 1.38(2) . ?
C44S H44S 0.9500 . ?
C45S H45S 0.9500 . ?
N10S C46S 1.3900 . ?
N10S C50S 1.3900 . ?
C46S C47S 1.3900 . ?
C46S H46A 0.9500 . ?
C47S C48S 1.3900 . ?
C47S H47A 0.9500 . ?
C48S C49S 1.3900 . ?
C48S H48A 0.9500 . ?
C49S C50S 1.3900 . ?
C49S H40A 0.9500 . ?
C50S H50A 0.9500 . ?
N20S C96S 1.3900 . ?
N20S C200 1.3900 . ?
C96S C97S 1.3900 . ?
C96S H96A 0.9500 . ?
C97S C98S 1.3900 . ?
C97S H97A 0.9500 . ?
C98S C99S 1.3900 . ?
C98S H98A 0.9500 . ?
C99S C200 1.3900 . ?
C99S H99A 0.9500 . ?
C200 H20F 0.9500 . ?
N11S C65S 1.25(3) . ?
N11S C61S 1.34(3) . ?
C61S C62S 1.43(3) . ?
C61S H61A 0.9500 . ?
C62S C63S 1.42(4) . ?
C62S H62A 0.9500 . ?
C63S C64S 1.40(3) . ?
C63S H63A 0.9500 . ?
C64S C65S 1.52(4) . ?
C64S H64A 0.9500 . ?
C65S H65A 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O17 H17B N1S 0.87 1.87 2.728(8) 168.3 . yes
O17 H17A N2S^a 0.87 1.89 2.727(10) 161.2 . yes
O17 H17A N12S^b 0.87 1.83 2.67(3) 160.3 . yes
O18 H18B N3S 0.87 1.88 2.739(8) 171.0 . yes
O18 H18A O13 0.87 1.86 2.711(7) 165.4 2_566 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O1 C1 O2 167.6(6) . . . . ?
Er1 O1 C1 C2 -13.7(8) . . . . ?
C6 N1 C2 C3 6.5(10) . . . . ?
Er1 N1 C2 C3 -163.3(5) . . . . ?
C6 N1 C2 C1 -169.4(6) . . . . ?
Er1 N1 C2 C1 20.9(7) . . . . ?
O2 C1 C2 N1 173.4(7) . . . . ?
O1 C1 C2 N1 -5.4(9) . . . . ?
O2 C1 C2 C3 -2.1(11) . . . . ?
O1 C1 C2 C3 179.0(7) . . . . ?
N1 C2 C3 C4 -3.7(11) . . . . ?
C1 C2 C3 C4 171.7(7) . . . . ?
C2 C3 C4 C5 -1.5(11) . . . . ?
C3 C4 C5 C6 3.9(11) . . . . ?
C2 N1 C6 C5 -4.1(10) . . . . ?
Er1 N1 C6 C5 165.2(5) . . . . ?
C2 N1 C6 C7 175.1(6) . . . . ?
Er1 N1 C6 C7 -15.6(8) . . . . ?
C4 C5 C6 N1 -1.2(11) . . . . ?
C4 C5 C6 C7 179.7(7) . . . . ?
Er1 O3 C7 C8 159.4(5) . . . . ?
Nd1 O3 C7 C8 -33.5(9) . . . . ?
Er1 O3 C7 C6 -17.3(7) . . . . ?
Nd1 O3 C7 C6 149.8(4) . . . . ?
N1 C6 C7 O3 20.5(8) . . . . ?
C5 C6 C7 O3 -160.3(7) . . . . ?
N1 C6 C7 C8 -156.3(6) . . . . ?
C5 C6 C7 C8 22.8(11) . . . . ?
O3 C7 C8 C9 -1.2(11) . . . . ?
C6 C7 C8 C9 175.2(6) . . . . ?
Nd1 O4 C9 C8 25.2(10) . . . . ?
Nd1 O4 C9 C10 -153.8(5) . . . . ?
C7 C8 C9 O4 9.2(10) . . . . ?
C7 C8 C9 C10 -171.8(6) . . . . ?
O4 C9 C10 C11 20.8(9) . . . . ?
C8 C9 C10 C11 -158.3(6) . . . . ?
O4 C9 C10 C19 -160.4(7) . . . . ?
C8 C9 C10 C19 20.5(10) . . . . ?
C19 C10 C11 C12 -1.9(11) . . . . ?
C9 C10 C11 C12 177.0(6) . . . . ?
C10 C11 C12 C13 -178.8(7) . . . . ?
C10 C11 C12 C17 -0.3(11) . . . . ?
C11 C12 C13 C14 -179.8(8) . . . . ?
C17 C12 C13 C14 1.6(12) . . . . ?
C12 C13 C14 C15 -1.4(13) . . . . ?
C13 C14 C15 C16 -1.0(14) . . . . ?
C14 C15 C16 C17 3.2(14) . . . . ?
C15 C16 C17 C18 176.4(8) . . . . ?
C15 C16 C17 C12 -2.9(13) . . . . ?
C11 C12 C17 C16 -178.1(7) . . . . ?
C13 C12 C17 C16 0.5(11) . . . . ?
C11 C12 C17 C18 2.5(11) . . . . ?
C13 C12 C17 C18 -178.9(7) . . . . ?
C16 C17 C18 C19 178.0(8) . . . . ?
C12 C17 C18 C19 -2.6(12) . . . . ?
C17 C18 C19 C10 0.4(13) . . . . ?
C11 C10 C19 C18 1.9(12) . . . . ?
C9 C10 C19 C18 -176.9(7) . . . . ?
C29 C20 C21 C26 0.7(13) . . . . ?
C29 C20 C21 C22 -179.3(8) . . . . ?
C26 C21 C22 C23 -0.7(14) . . . . ?
C20 C21 C22 C23 179.3(9) . . . . ?
C21 C22 C23 C24 1.3(16) . . . . ?
C22 C23 C24 C25 -0.9(17) . . . . ?
C23 C24 C25 C26 -0.2(16) . . . . ?
C22 C21 C26 C25 -0.4(13) . . . . ?
C20 C21 C26 C25 179.6(8) . . . . ?
C22 C21 C26 C27 179.4(8) . . . . ?
C20 C21 C26 C27 -0.5(12) . . . . ?
C24 C25 C26 C21 0.8(14) . . . . ?
C24 C25 C26 C27 -179.0(9) . . . . ?
C21 C26 C27 C28 0.4(12) . . . . ?
C25 C26 C27 C28 -179.7(8) . . . . ?
C26 C27 C28 C29 -0.4(12) . . . . ?
C21 C20 C29 C28 -0.7(12) . . . . ?
C21 C20 C29 C30 -178.5(7) . . . . ?
C27 C28 C29 C20 0.6(12) . . . . ?
C27 C28 C29 C30 178.2(7) . . . . ?
Er1 O5 C30 C31 -0.5(13) . . . . ?
Er1 O5 C30 C29 179.7(5) . . . . ?
C20 C29 C30 O5 12.0(11) . . . . ?
C28 C29 C30 O5 -165.7(7) . . . . ?
C20 C29 C30 C31 -167.7(8) . . . . ?
C28 C29 C30 C31 14.6(12) . . . . ?
O5 C30 C31 C32 -2.9(13) . . . . ?
C29 C30 C31 C32 176.9(7) . . . . ?
Er1 O6 C32 C31 13.7(12) . . . . ?
Nd1 O6 C32 C31 -150.9(6) . . . . ?
Er1 O6 C32 C33 -165.1(5) . . . . ?
Nd1 O6 C32 C33 30.4(9) . . . . ?
C30 C31 C32 O6 -3.9(13) . . . . ?
C30 C31 C32 C33 174.9(8) . . . . ?
C37 N2 C33 C34 0.6(12) . . . . ?
Nd1 N2 C33 C34 -176.6(7) . . . . ?
C37 N2 C33 C32 175.9(6) . . . . ?
Nd1 N2 C33 C32 -1.3(9) . . . . ?
O6 C32 C33 N2 -18.0(10) . . . . ?
C31 C32 C33 N2 163.1(7) . . . . ?
O6 C32 C33 C34 157.3(8) . . . . ?
C31 C32 C33 C34 -21.6(12) . . . . ?
N2 C33 C34 C35 -1.4(14) . . . . ?
C32 C33 C34 C35 -176.4(9) . . . . ?
C33 C34 C35 C36 0.5(16) . . . . ?
C34 C35 C36 C37 1.1(15) . . . . ?
C33 N2 C37 C36 1.1(11) . . . . ?
Nd1 N2 C37 C36 178.4(6) . . . . ?
C33 N2 C37 C38 -178.6(6) . . . . ?
Nd1 N2 C37 C38 -1.3(8) . . . . ?
C35 C36 C37 N2 -1.9(12) . . . . ?
C35 C36 C37 C38 177.7(8) . . . . ?
Er2 O7 C38 C39 38.6(9) . . . . ?
Nd1 O7 C38 C39 -146.6(5) . . . . ?
Er2 O7 C38 C37 -144.2(5) . . . . ?
Nd1 O7 C38 C37 30.7(8) . . . . ?
N2 C37 C38 O7 -16.8(9) . . . . ?
C36 C37 C38 O7 163.5(7) . . . . ?
N2 C37 C38 C39 160.6(6) . . . . ?
C36 C37 C38 C39 -19.1(11) . . . . ?
O7 C38 C39 C40 -3.5(11) . . . . ?
C37 C38 C39 C40 179.4(6) . . . . ?
Er2 O8 C40 C39 -14.0(10) . . . . ?
Er2 O8 C40 C41 165.6(5) . . . . ?
C38 C39 C40 O8 -10.7(11) . . . . ?
C38 C39 C40 C41 169.7(7) . . . . ?
O8 C40 C41 C42 -27.8(10) . . . . ?
C39 C40 C41 C42 151.8(7) . . . . ?
O8 C40 C41 C50 152.1(7) . . . . ?
C39 C40 C41 C50 -28.2(11) . . . . ?
C50 C41 C42 C43 -0.6(12) . . . . ?
C40 C41 C42 C43 179.4(7) . . . . ?
C41 C42 C43 C44 178.0(7) . . . . ?
C41 C42 C43 C48 -0.5(11) . . . . ?
C42 C43 C44 C45 -178.7(8) . . . . ?
C48 C43 C44 C45 -0.3(12) . . . . ?
C43 C44 C45 C46 -0.1(14) . . . . ?
C44 C45 C46 C47 0.0(14) . . . . ?
C45 C46 C47 C48 0.6(14) . . . . ?
C46 C47 C48 C49 178.4(9) . . . . ?
C46 C47 C48 C43 -0.9(13) . . . . ?
C42 C43 C48 C49 -0.1(11) . . . . ?
C44 C43 C48 C49 -178.6(7) . . . . ?
C42 C43 C48 C47 179.2(7) . . . . ?
C44 C43 C48 C47 0.7(11) . . . . ?
C47 C48 C49 C50 -177.5(8) . . . . ?
C43 C48 C49 C50 1.7(12) . . . . ?
C48 C49 C50 C41 -2.8(13) . . . . ?
C42 C41 C50 C49 2.2(12) . . . . ?
C40 C41 C50 C49 -177.7(7) . . . . ?
C60 C51 C52 C53 -178.6(9) . . . . ?
C60 C51 C52 C57 1.5(13) . . . . ?
C51 C52 C53 C54 179.2(10) . . . . ?
C57 C52 C53 C54 -0.9(16) . . . . ?
C52 C53 C54 C55 -1.0(19) . . . . ?
C53 C54 C55 C56 2(2) . . . . ?
C54 C55 C56 C57 0(2) . . . . ?
C53 C52 C57 C58 -178.9(9) . . . . ?
C51 C52 C57 C58 1.1(13) . . . . ?
C53 C52 C57 C56 2.2(14) . . . . ?
C51 C52 C57 C56 -177.9(9) . . . . ?
C55 C56 C57 C58 179.5(11) . . . . ?
C55 C56 C57 C52 -1.6(16) . . . . ?
C52 C57 C58 C59 -2.3(14) . . . . ?
C56 C57 C58 C59 176.6(9) . . . . ?
C57 C58 C59 C60 1.0(14) . . . . ?
C52 C51 C60 C59 -2.7(12) . . . . ?
C52 C51 C60 C61 176.7(7) . . . . ?
C58 C59 C60 C51 1.4(12) . . . . ?
C58 C59 C60 C61 -177.9(8) . . . . ?
Er1 O9 C61 C62 -20.3(10) . . . . ?
Er1 O9 C61 C60 164.7(5) . . . . ?
C51 C60 C61 O9 11.7(10) . . . . ?
C59 C60 C61 O9 -168.9(7) . . . . ?
C51 C60 C61 C62 -163.4(7) . . . . ?
C59 C60 C61 C62 15.9(11) . . . . ?
O9 C61 C62 C63 -11.9(11) . . . . ?
C60 C61 C62 C63 162.9(7) . . . . ?
Er1 O10 C63 C62 39.3(9) . . . . ?
Nd1 O10 C63 C62 -150.6(5) . . . . ?
Er1 O10 C63 C64 -143.5(4) . . . . ?
Nd1 O10 C63 C64 26.6(8) . . . . ?
C61 C62 C63 O10 0.6(11) . . . . ?
C61 C62 C63 C64 -176.4(7) . . . . ?
C68 N3 C64 C65 2.5(10) . . . . ?
Nd1 N3 C64 C65 -178.4(5) . . . . ?
C68 N3 C64 C63 179.7(6) . . . . ?
Nd1 N3 C64 C63 -1.2(8) . . . . ?
O10 C63 C64 N3 -14.1(9) . . . . ?
C62 C63 C64 N3 163.2(6) . . . . ?
O10 C63 C64 C65 163.1(6) . . . . ?
C62 C63 C64 C65 -19.6(10) . . . . ?
N3 C64 C65 C66 -1.8(11) . . . . ?
C63 C64 C65 C66 -178.8(7) . . . . ?
C64 C65 C66 C67 -0.5(12) . . . . ?
C65 C66 C67 C68 1.9(12) . . . . ?
C64 N3 C68 C67 -1.0(10) . . . . ?
Nd1 N3 C68 C67 179.9(5) . . . . ?
C64 N3 C68 C69 173.5(6) . . . . ?
Nd1 N3 C68 C69 -5.5(8) . . . . ?
C66 C67 C68 N3 -1.2(11) . . . . ?
C66 C67 C68 C69 -175.3(7) . . . . ?
Er2 O11 C69 C70 11.6(11) . . . . ?
Nd1 O11 C69 C70 -153.8(6) . . . . ?
Er2 O11 C69 C68 -167.4(4) . . . . ?
Nd1 O11 C69 C68 27.3(8) . . . . ?
N3 C68 C69 O11 -13.2(9) . . . . ?
C67 C68 C69 O11 161.2(7) . . . . ?
N3 C68 C69 C70 167.7(6) . . . . ?
C67 C68 C69 C70 -17.8(10) . . . . ?
O11 C69 C70 C71 -5.2(12) . . . . ?
C68 C69 C70 C71 173.8(7) . . . . ?
Er2 O12 C71 C70 -7.4(12) . . . . ?
Er2 O12 C71 C72 171.6(5) . . . . ?
C69 C70 C71 O12 2.5(12) . . . . ?
C69 C70 C71 C72 -176.5(7) . . . . ?
O12 C71 C72 C73 172.6(7) . . . . ?
C70 C71 C72 C73 -8.4(11) . . . . ?
O12 C71 C72 C81 -7.0(10) . . . . ?
C70 C71 C72 C81 172.0(7) . . . . ?
C81 C72 C73 C74 -0.2(12) . . . . ?
C71 C72 C73 C74 -179.8(7) . . . . ?
C72 C73 C74 C75 178.5(9) . . . . ?
C72 C73 C74 C79 1.0(13) . . . . ?
C73 C74 C75 C76 178.8(9) . . . . ?
C79 C74 C75 C76 -3.8(15) . . . . ?
C74 C75 C76 C77 1.6(16) . . . . ?
C75 C76 C77 C78 0.5(18) . . . . ?
C76 C77 C78 C79 -0.3(17) . . . . ?
C73 C74 C79 C80 -1.8(12) . . . . ?
C75 C74 C79 C80 -179.3(8) . . . . ?
C73 C74 C79 C78 -178.6(8) . . . . ?
C75 C74 C79 C78 4.0(13) . . . . ?
C77 C78 C79 C80 -178.6(9) . . . . ?
C77 C78 C79 C74 -2.0(14) . . . . ?
C74 C79 C80 C81 1.8(13) . . . . ?
C78 C79 C80 C81 178.5(8) . . . . ?
C79 C80 C81 C72 -1.0(12) . . . . ?
C73 C72 C81 C80 0.2(12) . . . . ?
C71 C72 C81 C80 179.8(7) . . . . ?
Er2 O13 C82 O14 149.5(6) . . . . ?
Er2 O13 C82 C83 -30.6(7) . . . . ?
C87 N4 C83 C84 4.9(11) . . . . ?
Er2 N4 C83 C84 -170.8(6) . . . . ?
C87 N4 C83 C82 -175.0(6) . . . . ?
Er2 N4 C83 C82 9.3(8) . . . . ?
O14 C82 C83 N4 -166.8(7) . . . . ?
O13 C82 C83 N4 13.3(9) . . . . ?
O14 C82 C83 C84 13.3(11) . . . . ?
O13 C82 C83 C84 -166.5(7) . . . . ?
N4 C83 C84 C85 -3.2(12) . . . . ?
C82 C83 C84 C85 176.6(7) . . . . ?
C83 C84 C85 C86 0.5(13) . . . . ?
C84 C85 C86 C87 0.7(13) . . . . ?
C83 N4 C87 C86 -3.7(11) . . . . ?
Er2 N4 C87 C86 171.9(6) . . . . ?
C83 N4 C87 C88 177.3(6) . . . . ?
Er2 N4 C87 C88 -7.2(8) . . . . ?
C85 C86 C87 N4 0.9(12) . . . . ?
C85 C86 C87 C88 179.8(8) . . . . ?
Er2 O15 C88 C89 164.9(5) . . . . ?
Nd1 O15 C88 C89 -27.7(10) . . . . ?
Er2 O15 C88 C87 -11.3(8) . . . . ?
Nd1 O15 C88 C87 156.0(5) . . . . ?
N4 C87 C88 O15 11.5(9) . . . . ?
C86 C87 C88 O15 -167.5(7) . . . . ?
N4 C87 C88 C89 -164.9(7) . . . . ?
C86 C87 C88 C89 16.1(12) . . . . ?
O15 C88 C89 C90 -4.7(11) . . . . ?
C87 C88 C89 C90 171.4(7) . . . . ?
Nd1 O16 C90 C89 37.9(11) . . . . ?
Nd1 O16 C90 C91 -145.1(6) . . . . ?
C88 C89 C90 O16 3.5(12) . . . . ?
C88 C89 C90 C91 -173.5(7) . . . . ?
O16 C90 C91 C100 -11.8(11) . . . . ?
C89 C90 C91 C100 165.4(8) . . . . ?
O16 C90 C91 C92 164.0(7) . . . . ?
C89 C90 C91 C92 -18.8(11) . . . . ?
C100 C91 C92 C93 0.6(14) . . . . ?
C90 C91 C92 C93 -175.2(8) . . . . ?
C91 C92 C93 C94 -0.5(16) . . . . ?
C92 C93 C94 C99 -1.8(18) . . . . ?
C92 C93 C94 C95 179.6(10) . . . . ?
C93 C94 C95 C96 177.8(13) . . . . ?
C99 C94 C95 C96 -0.8(19) . . . . ?
C94 C95 C96 C97 -1(2) . . . . ?
C95 C96 C97 C98 0(3) . . . . ?
C96 C97 C98 C99 3(2) . . . . ?
C97 C98 C99 C94 -4.9(19) . . . . ?
C97 C98 C99 C100 176.8(11) . . . . ?
C93 C94 C99 C98 -174.4(12) . . . . ?
C95 C94 C99 C98 4.1(19) . . . . ?
C93 C94 C99 C100 3.9(17) . . . . ?
C95 C94 C99 C100 -177.5(10) . . . . ?
C92 C91 C100 C99 1.6(13) . . . . ?
C90 C91 C100 C99 177.4(8) . . . . ?
C98 C99 C100 C91 174.5(10) . . . . ?
C94 C99 C100 C91 -3.8(15) . . . . ?
C105 N5 C101 C102 0.8(10) . . . . ?
Nd1 N5 C101 C102 178.3(5) . . . . ?
N5 C101 C102 C103 -1.1(12) . . . . ?
C101 C102 C103 C104 0.8(12) . . . . ?
C102 C103 C104 C105 -0.3(12) . . . . ?
C101 N5 C105 C104 -0.2(10) . . . . ?
Nd1 N5 C105 C104 -177.8(6) . . . . ?
C103 C104 C105 N5 0.0(12) . . . . ?
C5S N1S C1S C2S 0.1(16) . . . . ?
N1S C1S C2S C3S 0.4(19) . . . . ?
C1S C2S C3S C4S 0(2) . . . . ?
C2S C3S C4S C5S -0.7(19) . . . . ?
C1S N1S C5S C4S -0.8(16) . . . . ?
C3S C4S C5S N1S 1.2(18) . . . . ?
C10S N2S C6S C7S 0.0 . . . . ?
N2S C6S C7S C8S 0.0 . . . . ?
C6S C7S C8S C9S 0.0 . . . . ?
C7S C8S C9S C10S 0.0 . . . . ?
C8S C9S C10S N2S 0.0 . . . . ?
C6S N2S C10S C9S 0.0 . . . . ?
C60S N12S C56S C57S 0.0 . . . . ?
N12S C56S C57S C58S 0.0 . . . . ?
C56S C57S C58S C59S 0.0 . . . . ?
C57S C58S C59S C60S 0.0 . . . . ?
C58S C59S C60S N12S 0.0 . . . . ?
C56S N12S C60S C59S 0.0 . . . . ?
C15S N3S C11S C12S 2.6(15) . . . . ?
N3S C11S C12S C13S -1.8(17) . . . . ?
C11S C12S C13S C14S 0.3(17) . . . . ?
C12S C13S C14S C15S 0.2(16) . . . . ?
C11S N3S C15S C14S -2.1(13) . . . . ?
C13S C14S C15S N3S 0.7(14) . . . . ?
C20S N4S C16S C17S 0.0 . . . . ?
N4S C16S C17S C18S 0.0 . . . . ?
C16S C17S C18S C19S 0.0 . . . . ?
C17S C18S C19S C20S 0.0 . . . . ?
C18S C19S C20S N4S 0.0 . . . . ?
C16S N4S C20S C19S 0.0 . . . . ?
C70S N14S C66S C67S 0.0 . . . . ?
N14S C66S C67S C68S 0.0 . . . . ?
C66S C67S C68S C69S 0.0 . . . . ?
C67S C68S C69S C70S 0.0 . . . . ?
C68S C69S C70S N14S 0.0 . . . . ?
C66S N14S C70S C69S 0.0 . . . . ?
C22S N5S C21S C25S 0(2) . . . . ?
C21S N5S C22S C23S 1(2) . . . . ?
N5S C22S C23S C24S 1(2) . . . . ?
C22S C23S C24S C25S -2.8(19) . . . . ?
N5S C21S C25S C24S -1(2) . . . . ?
C23S C24S C25S C21S 3(2) . . . . ?
C30S N6S C26S C27S -9(3) . . . . ?
N6S C26S C27S C28S 1(3) . . . . ?
C26S C27S C28S C29S 8(2) . . . . ?
C27S C28S C29S C30S -6.8(18) . . . . ?
C28S C29S C30S N6S -3.4(17) . . . . ?
C26S N6S C30S C29S 10(2) . . . . ?
C35S N7S C31S C32S 2(2) . . . . ?
N7S C31S C32S C33S 1(2) . . . . ?
C31S C32S C33S C34S -6(3) . . . . ?
C32S C33S C34S C35S 7(4) . . . . ?
C33S C34S C35S N7S -4(3) . . . . ?
C31S N7S C35S C34S 0(2) . . . . ?
C40S N8S C36S C37S -1(3) . . . . ?
N8S C36S C37S C38S -2(3) . . . . ?
C36S C37S C38S C39S 1(2) . . . . ?
C37S C38S C39S C40S 3(2) . . . . ?
C38S C39S C40S N8S -4.7(19) . . . . ?
C36S N8S C40S C39S 4(2) . . . . ?
C45S N9S C41S C42S 1(4) . . . . ?
N9S C41S C42S C43S -3(4) . . . . ?
C41S C42S C43S C44S 2(4) . . . . ?
C42S C43S C44S C45S 1(4) . . . . ?
C41S N9S C45S C44S 2(4) . . . . ?
C43S C44S C45S N9S -3(4) . . . . ?
C50S N10S C46S C47S 0.0 . . . . ?
N10S C46S C47S C48S 0.0 . . . . ?
C46S C47S C48S C49S 0.0 . . . . ?
C47S C48S C49S C50S 0.0 . . . . ?
C48S C49S C50S N10S 0.0 . . . . ?
C46S N10S C50S C49S 0.0 . . . . ?
C200 N20S C96S C97S 0.0 . . . . ?
N20S C96S C97S C98S 0.0 . . . . ?
C96S C97S C98S C99S 0.0 . . . . ?
C97S C98S C99S C200 0.0 . . . . ?
C98S C99S C200 N20S 0.0 . . . . ?
C96S N20S C200 C99S 0.0 . . . . ?
C65S N11S C61S C62S 3(5) . . . . ?
N11S C61S C62S C63S -2(4) . . . . ?
C61S C62S C63S C64S 6(4) . . . . ?
C62S C63S C64S C65S -8(4) . . . . ?
C61S N11S C65S C64S -6(5) . . . . ?
C63S C64S C65S N11S 7(4) . . . . ?
