#------------------------------------------------------------------------------
#$Date: 2020-08-21 04:02:45 +0300 (Fri, 21 Aug 2020) $
#$Revision: 255504 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/88/1558889.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_1558889
loop_
_publ_author_name
'Macaluso, Emilio'
'Rubin, Marcos'
'Aguilà, David'
'Chiesa, Alessandro'
'Barrios, Leoní Alejandra'
'Martínez, Jesús Ignacio'
'Alonso, Pablo Javier'
'Roubeau, Olivier'
'Luis, Fernando'
'Aromi, Guillem'
'Carretta, Stefano'
_publ_section_title
;
 A heterometallic [LnLn’Ln] lanthanide complex as a qubit with
 embedded quantum error correction
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03107K
_journal_year                    2020
_chemical_formula_moiety         'C105 H69 Er2 La N5 O18, 11(C5 H5 N), N O3'
_chemical_formula_sum            'C160 H124 Er2 La N17 O21'
_chemical_formula_weight         3094.18
_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-2018/3
_audit_update_record
;
2020-04-20 deposited with the CCDC.	2020-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                108.404(6)
_cell_angle_beta                 108.158(5)
_cell_angle_gamma                91.610(6)
_cell_formula_units_Z            2
_cell_length_a                   16.218(2)
_cell_length_b                   19.459(3)
_cell_length_c                   23.331(3)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.29
_cell_volume                     6572.8(16)
_computing_cell_refinement       'SAINT V8.38A (Bruker)'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'SAINT V8.38A (Bruker)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.800
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_Laue_measured_fraction_full 0.800
_diffrn_reflns_Laue_measured_fraction_max 0.800
_diffrn_reflns_number            11510
_diffrn_reflns_point_group_measured_fraction_full 0.800
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_theta_full        23.150
_diffrn_reflns_theta_max         23.150
_diffrn_reflns_theta_min         1.760
_exptl_absorpt_coefficient_mu    2.072
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS - Bruker AXS - 2012/1'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       block
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         4.446
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1468
_refine_ls_number_reflns         11510
_refine_ls_number_restraints     2278
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.1080
_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)+(0.1780P)²+79.2576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2730
_refine_ls_wR_factor_ref         0.3049
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7053
_reflns_number_total             11510
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03107k2.cif
_cod_data_source_block           ErLaEr_MM008
_cod_database_code               1558889
_shelx_shelxl_version_number     2018/3
_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   0.940
_shelx_estimated_absorpt_t_max   0.960
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
La1 La 0.79144(8) 0.31001(7) 0.20138(5) 0.0331(4) Uani 1 1 d . . . . .
Er1 Er 0.84426(6) 0.45259(6) 0.37665(4) 0.0402(4) Uani 1 1 d . . . . .
Er2 Er 0.72827(7) 0.15648(6) 0.03063(5) 0.0439(4) Uani 1 1 d . . . . .
O1 O 0.8727(9) 0.5215(8) 0.4840(6) 0.051(4) Uani 1 1 d . . . . .
O2 O 0.8015(9) 0.5604(8) 0.5558(7) 0.051(4) Uani 1 1 d . . . . .
O3 O 0.7930(8) 0.3282(8) 0.3220(6) 0.041(3) Uani 1 1 d . . . . .
O4 O 0.8085(9) 0.2000(8) 0.2366(6) 0.045(3) Uani 1 1 d . . . . .
O5 O 0.9406(9) 0.5458(7) 0.3847(6) 0.045(4) Uani 1 1 d . . . . .
O6 O 0.9109(8) 0.4049(7) 0.3017(6) 0.039(3) Uani 1 1 d . . . . .
O7 O 0.8555(8) 0.2065(7) 0.1248(6) 0.041(3) Uani 1 1 d . . . . .
O8 O 0.8197(9) 0.0695(7) 0.0352(7) 0.045(3) Uani 1 1 d . . . . .
O9 O 0.7342(10) 0.5241(8) 0.3829(6) 0.047(4) Uani 1 1 d . . . . .
O10 O 0.7551(9) 0.4397(7) 0.2703(6) 0.039(3) Uani 1 1 d . . . . .
O11 O 0.7433(9) 0.2828(7) 0.0778(6) 0.042(3) Uani 1 1 d . . . . .
O12 O 0.7817(9) 0.2059(8) -0.0310(7) 0.048(4) Uani 1 1 d . . . . .
O13 O 0.6705(9) 0.0571(8) -0.0669(6) 0.046(4) Uani 1 1 d . . . . .
O14 O 0.6225(10) -0.0616(8) -0.1129(7) 0.059(5) Uani 1 1 d . . . . .
O15 O 0.6832(8) 0.1906(7) 0.1196(6) 0.040(3) Uani 1 1 d . . . . .
O16 O 0.6432(9) 0.2979(8) 0.2096(6) 0.042(3) Uani 1 1 d . . . . .
O17 O 0.9685(9) 0.4103(7) 0.4305(6) 0.039(3) Uani 1 1 d D . . . .
H17C H 1.007(9) 0.433(8) 0.470(4) 0.059 Uiso 1 1 d D U . . .
H17D H 0.986(10) 0.367(5) 0.414(7) 0.059 Uiso 1 1 d D U . . .
O18 O 0.5921(9) 0.1830(8) -0.0212(6) 0.048(4) Uani 1 1 d D . . . .
H18C H 0.573(6) 0.226(3) -0.007(7) 0.071 Uiso 1 1 d D U . . .
H18D H 0.574(13) 0.170(9) -0.0645(14) 0.071 Uiso 1 1 d D U . . .
N1 N 0.7713(11) 0.3975(10) 0.4298(7) 0.044(4) Uani 1 1 d . . . . .
N2 N 0.9716(11) 0.3005(9) 0.2301(8) 0.045(4) Uani 1 1 d . . . . .
N3 N 0.6983(11) 0.4018(10) 0.1428(8) 0.046(4) Uani 1 1 d . . . . .
N4 N 0.6375(10) 0.0594(9) 0.0371(8) 0.039(4) Uani 1 1 d . . . . .
C1 C 0.8169(15) 0.5135(13) 0.5114(10) 0.045(5) Uani 1 1 d . . . . .
C2 C 0.7602(14) 0.4371(13) 0.4844(10) 0.048(6) Uani 1 1 d . . . . .
C3 C 0.7139(15) 0.4076(13) 0.5108(11) 0.052(6) Uani 1 1 d . . . . .
H3A H 0.707802 0.436234 0.550191 0.062 Uiso 1 1 calc R U . . .
C4 C 0.6746(18) 0.3362(14) 0.4819(11) 0.067(7) Uani 1 1 d . . . . .
H4A H 0.638187 0.316176 0.499283 0.081 Uiso 1 1 calc R U . . .
C5 C 0.6880(16) 0.2972(14) 0.4313(10) 0.059(7) Uani 1 1 d . . . . .
H5A H 0.663145 0.247139 0.413155 0.071 Uiso 1 1 calc R U . . .
C6 C 0.7394(14) 0.3246(13) 0.3990(10) 0.045(5) Uani 1 1 d . . . . .
C7 C 0.7570(15) 0.2813(14) 0.3449(11) 0.055(5) Uani 1 1 d . U . . .
C8 C 0.7432(14) 0.2123(13) 0.3188(11) 0.049(5) Uani 1 1 d . . . . .
H8A H 0.710130 0.186061 0.334362 0.059 Uiso 1 1 calc R U . . .
C9 C 0.7723(13) 0.1698(12) 0.2682(10) 0.040(5) Uani 1 1 d . . . . .
C10 C 0.7674(16) 0.0944(13) 0.2489(10) 0.055(6) Uani 1 1 d . . . . .
C11 C 0.8053(17) 0.0505(13) 0.2068(11) 0.066(6) Uani 1 1 d . . . . .
H11A H 0.840627 0.074493 0.191152 0.079 Uiso 1 1 calc R U . . .
C12 C 0.796(2) -0.0247(17) 0.1863(17) 0.104(6) Uani 1 1 d . U . . .
C13 C 0.841(2) -0.0616(17) 0.1501(17) 0.116(6) Uani 1 1 d . U . . .
H13A H 0.881854 -0.038272 0.137977 0.139 Uiso 1 1 calc R U . . .
C14 C 0.822(3) -0.1397(17) 0.1316(17) 0.122(7) Uani 1 1 d . U . . .
H14A H 0.852870 -0.165981 0.104831 0.146 Uiso 1 1 calc R U . . .
C15 C 0.767(3) -0.1851(19) 0.1456(18) 0.124(7) Uani 1 1 d . U . . .
H15A H 0.758047 -0.237078 0.129373 0.148 Uiso 1 1 calc R U . . .
C16 C 0.729(2) -0.1450(16) 0.1839(16) 0.112(6) Uani 1 1 d . U . . .
H16A H 0.692320 -0.169290 0.198188 0.134 Uiso 1 1 calc R U . . .
C17 C 0.740(2) -0.0662(16) 0.2060(17) 0.104(5) Uani 1 1 d . U . . .
C18 C 0.698(2) -0.0237(15) 0.2449(16) 0.100(6) Uani 1 1 d . U . . .
H18A H 0.659787 -0.047057 0.258708 0.120 Uiso 1 1 calc R U . . .
C19 C 0.7105(19) 0.0498(14) 0.2639(14) 0.079(8) Uani 1 1 d . . . . .
H19A H 0.678306 0.074898 0.289865 0.094 Uiso 1 1 calc R U . . .
C20 C 1.0584(16) 0.6679(13) 0.4528(11) 0.058(6) Uani 1 1 d . . . . .
H20A H 1.022398 0.653408 0.473424 0.070 Uiso 1 1 calc R U . . .
C21 C 1.1026(15) 0.7414(14) 0.4795(12) 0.056(6) Uani 1 1 d . . . . .
C22 C 1.0946(17) 0.7933(14) 0.5349(12) 0.068(7) Uani 1 1 d . . . . .
H22A H 1.055869 0.780079 0.554156 0.082 Uiso 1 1 calc R U . . .
C23 C 1.1432(19) 0.8653(17) 0.5628(14) 0.091(9) Uani 1 1 d . . . . .
H23A H 1.133213 0.901799 0.597247 0.109 Uiso 1 1 calc R U . . .
C24 C 1.203(2) 0.8783(17) 0.5379(15) 0.089(8) Uani 1 1 d . U . . .
H24A H 1.243700 0.921782 0.561636 0.107 Uiso 1 1 calc R U . . .
C25 C 1.2124(17) 0.8350(16) 0.4812(15) 0.091(9) Uani 1 1 d . . . . .
H25A H 1.248188 0.851800 0.461624 0.109 Uiso 1 1 calc R U . . .
C26 C 1.1635(17) 0.7622(16) 0.4538(14) 0.074(7) Uani 1 1 d . . . . .
C27 C 1.1720(18) 0.7091(17) 0.4010(15) 0.095(10) Uani 1 1 d . . . . .
H27A H 1.212274 0.720737 0.382255 0.114 Uiso 1 1 calc R U . . .
C28 C 1.1241(16) 0.6392(14) 0.3742(13) 0.064(7) Uani 1 1 d . . . . .
H28A H 1.131677 0.604904 0.337497 0.077 Uiso 1 1 calc R U . . .
C29 C 1.0654(14) 0.6192(12) 0.4005(10) 0.039(5) Uani 1 1 d . U . . .
C30 C 1.0135(15) 0.5484(13) 0.3761(10) 0.045(5) Uani 1 1 d . . . . .
C31 C 1.0414(13) 0.4841(12) 0.3418(9) 0.038(5) Uani 1 1 d . . . . .
H31A H 1.100077 0.488844 0.342332 0.045 Uiso 1 1 calc R U . . .
C32 C 0.9944(13) 0.4179(11) 0.3090(9) 0.034(5) Uani 1 1 d D . . . .
C33 C 1.0306(13) 0.3560(11) 0.2766(9) 0.045(6) Uani 1 1 d D . . . .
C34 C 1.1186(15) 0.3500(15) 0.2903(13) 0.076(7) Uani 1 1 d . U . . .
H34A H 1.160804 0.385577 0.326358 0.092 Uiso 1 1 calc R U . . .
C35 C 1.1442(16) 0.2939(15) 0.2525(13) 0.084(6) Uani 1 1 d . U . . .
H35A H 1.205053 0.293627 0.259120 0.101 Uiso 1 1 calc R U . . .
C36 C 1.0873(15) 0.2380(15) 0.2058(12) 0.079(6) Uani 1 1 d . U . . .
H36A H 1.106685 0.197590 0.180482 0.094 Uiso 1 1 calc R U . . .
C37 C 0.9999(14) 0.2415(14) 0.1960(11) 0.061(6) Uani 1 1 d . U . . .
C38 C 0.9286(14) 0.1841(12) 0.1420(11) 0.045(6) Uani 1 1 d . . . . .
C39 C 0.9439(14) 0.1136(12) 0.1192(10) 0.042(4) Uani 1 1 d . U . . .
H39A H 0.994313 0.100198 0.145015 0.051 Uiso 1 1 calc R U . . .
C40 C 0.8951(15) 0.0608(12) 0.0638(10) 0.041(5) Uani 1 1 d . U . . .
C41 C 0.9139(14) -0.0169(12) 0.0376(11) 0.049(6) Uani 1 1 d . . . . .
C42 C 1.0007(14) -0.0336(13) 0.0605(11) 0.048(5) Uani 1 1 d . U . . .
H42A H 1.045008 0.002525 0.094391 0.057 Uiso 1 1 calc R U . . .
C43 C 1.0195(16) -0.1007(13) 0.0338(11) 0.058(6) Uani 1 1 d . . . . .
H43A H 1.078402 -0.110377 0.044165 0.070 Uiso 1 1 calc R U . . .
C44 C 0.9498(17) -0.1570(14) -0.0100(11) 0.059(6) Uani 1 1 d . . . . .
C45 C 0.9693(18) -0.2297(14) -0.0373(12) 0.074(7) Uani 1 1 d . . . . .
H45A H 1.028161 -0.239588 -0.025396 0.088 Uiso 1 1 calc R U . . .
C46 C 0.904(2) -0.2839(17) -0.0796(15) 0.104(8) Uani 1 1 d . U . . .
H46A H 0.915077 -0.333057 -0.093655 0.125 Uiso 1 1 calc R U . . .
C47 C 0.817(2) -0.2649(16) -0.1032(15) 0.095(6) Uani 1 1 d . U . . .
H47A H 0.770768 -0.301265 -0.135248 0.114 Uiso 1 1 calc R U . . .
C48 C 0.801(2) -0.1978(15) -0.0801(14) 0.093(7) Uani 1 1 d . U . . .
H48A H 0.743364 -0.187016 -0.095913 0.111 Uiso 1 1 calc R U . . .
C49 C 0.8662(19) -0.1406(15) -0.0330(14) 0.080(8) Uani 1 1 d . . . . .
C50 C 0.8489(16) -0.0708(13) -0.0050(12) 0.063(7) Uani 1 1 d . . . . .
H50A H 0.790090 -0.060690 -0.015969 0.076 Uiso 1 1 calc R U . . .
C51 C 0.5540(18) 0.6232(17) 0.3460(13) 0.080(9) Uani 1 1 d . . . . .
H51A H 0.536512 0.603960 0.300548 0.096 Uiso 1 1 calc R U . . .
C52 C 0.5047(18) 0.6761(16) 0.3738(13) 0.075(8) Uani 1 1 d . . . . .
C53 C 0.433(2) 0.7007(18) 0.3406(16) 0.102(11) Uani 1 1 d . . . . .
H53A H 0.413676 0.681813 0.295058 0.122 Uiso 1 1 calc R U . . .
C54 C 0.387(2) 0.750(2) 0.3684(17) 0.115(12) Uani 1 1 d . . . . .
H54A H 0.334303 0.763192 0.344571 0.138 Uiso 1 1 calc R U . . .
C55 C 0.423(2) 0.7799(19) 0.4355(17) 0.114(12) Uani 1 1 d . . . . .
H55A H 0.397994 0.819679 0.455905 0.137 Uiso 1 1 calc R U . . .
C56 C 0.492(2) 0.7583(17) 0.4753(16) 0.100(10) Uani 1 1 d . . . . .
H56A H 0.506208 0.777372 0.520644 0.120 Uiso 1 1 calc R U . . .
C57 C 0.5409(18) 0.7052(14) 0.4457(13) 0.069(7) Uani 1 1 d . . . . .
C58 C 0.6103(19) 0.6777(14) 0.4805(13) 0.080(8) Uani 1 1 d . . . . .
H58A H 0.630427 0.695518 0.526070 0.096 Uiso 1 1 calc R U . . .
C59 C 0.6501(17) 0.6226(14) 0.4465(11) 0.065(7) Uani 1 1 d . . . . .
H59A H 0.695414 0.601769 0.469612 0.078 Uiso 1 1 calc R U . . .
C60 C 0.6237(16) 0.5987(14) 0.3799(11) 0.056(6) Uani 1 1 d . . . . .
C61 C 0.6715(14) 0.5454(13) 0.3471(11) 0.047(6) Uani 1 1 d . . . . .
C62 C 0.6451(15) 0.5199(13) 0.2805(10) 0.051(6) Uani 1 1 d . . . . .
H62A H 0.593611 0.534043 0.256702 0.061 Uiso 1 1 calc R U . . .
C63 C 0.6941(13) 0.4726(12) 0.2469(9) 0.036(5) Uani 1 1 d . . . . .
C64 C 0.6665(15) 0.4584(14) 0.1763(10) 0.054(6) Uani 1 1 d . . . . .
C65 C 0.6133(19) 0.5015(16) 0.1444(12) 0.087(8) Uani 1 1 d . U . . .
H65A H 0.592397 0.542224 0.168085 0.105 Uiso 1 1 calc R U . . .
C66 C 0.593(2) 0.4839(16) 0.0809(12) 0.089(8) Uani 1 1 d . U . . .
H66A H 0.552498 0.508925 0.058653 0.107 Uiso 1 1 calc R U . . .
C67 C 0.6306(17) 0.4298(14) 0.0474(12) 0.072(8) Uani 1 1 d . . . . .
H67A H 0.624494 0.422069 0.003909 0.086 Uiso 1 1 calc R U . . .
C68 C 0.6785(12) 0.3864(11) 0.0807(10) 0.046(5) Uani 1 1 d D . . . .
C69 C 0.7216(13) 0.3311(12) 0.0475(11) 0.057(4) Uani 1 1 d D U . . .
C70 C 0.7275(14) 0.3208(13) -0.0107(11) 0.056(5) Uani 1 1 d D U . . .
H70A H 0.707046 0.355292 -0.031134 0.067 Uiso 1 1 calc R U . . .
C71 C 0.7627(16) 0.2615(13) -0.0427(11) 0.055(6) Uani 1 1 d . . . . .
C72 C 0.7914(18) 0.2730(14) -0.0965(11) 0.066(6) Uani 1 1 d . . . . .
C73 C 0.764(2) 0.3221(15) -0.1290(11) 0.079(8) Uani 1 1 d . . . . .
H73A H 0.722183 0.351830 -0.117203 0.095 Uiso 1 1 calc R U . . .
C74 C 0.791(2) 0.3307(17) -0.1756(13) 0.088(8) Uani 1 1 d . . . . .
H74A H 0.768547 0.364181 -0.196693 0.106 Uiso 1 1 calc R U . . .
C75 C 0.855(3) 0.287(2) -0.1914(16) 0.117(11) Uani 1 1 d . . . . .
C76 C 0.887(2) 0.292(2) -0.2412(16) 0.113(11) Uani 1 1 d . . . . .
H76A H 0.862568 0.323718 -0.264192 0.136 Uiso 1 1 calc R U . . .
C77 C 0.950(3) 0.253(2) -0.2566(19) 0.134(7) Uani 1 1 d . U . . .
H77A H 0.977564 0.263351 -0.284221 0.161 Uiso 1 1 calc R U . . .
C78 C 0.975(3) 0.197(2) -0.2307(19) 0.131(7) Uani 1 1 d . U . . .
H78A H 1.010257 0.163644 -0.247631 0.157 Uiso 1 1 calc R U . . .
C79 C 0.949(2) 0.189(2) -0.1807(18) 0.127(6) Uani 1 1 d . U . . .
H79A H 0.974083 0.157374 -0.158010 0.153 Uiso 1 1 calc R U . . .
C80 C 0.884(3) 0.229(2) -0.1665(18) 0.119(6) Uani 1 1 d . U . . .
C81 C 0.849(2) 0.226(2) -0.1163(17) 0.115(7) Uani 1 1 d . U . . .
H81A H 0.866075 0.190376 -0.096489 0.138 Uiso 1 1 calc R U . . .
C82 C 0.6383(13) -0.0036(13) -0.0669(10) 0.044(5) Uani 1 1 d D . . . .
C83 C 0.6251(13) -0.0042(12) -0.0083(9) 0.044(5) Uani 1 1 d D . . . .
C84 C 0.5951(12) -0.0666(12) 0.0027(10) 0.039(5) Uani 1 1 d . . . . .
H84A H 0.588705 -0.114017 -0.027764 0.046 Uiso 1 1 calc R U . . .
C85 C 0.5757(12) -0.0585(12) 0.0562(10) 0.037(5) Uani 1 1 d . . . . .
H85A H 0.556222 -0.100470 0.063444 0.045 Uiso 1 1 calc R U . . .
C86 C 0.5839(14) 0.0108(12) 0.1011(10) 0.046(5) Uani 1 1 d . . . . .
H86A H 0.567540 0.016841 0.137963 0.055 Uiso 1 1 calc R U . . .
C87 C 0.6171(14) 0.0713(12) 0.0905(11) 0.046(5) Uani 1 1 d . . . . .
C88 C 0.6318(14) 0.1477(12) 0.1301(10) 0.040(5) Uani 1 1 d . . . . .
C89 C 0.5824(13) 0.1739(12) 0.1687(10) 0.046(6) Uani 1 1 d . . . . .
H89A H 0.541574 0.138990 0.170107 0.055 Uiso 1 1 calc R U . . .
C90 C 0.5865(14) 0.2468(13) 0.2062(9) 0.042(5) Uani 1 1 d . . . . .
C91 C 0.5277(14) 0.2707(13) 0.2421(10) 0.054(6) Uani 1 1 d . . . . .
C92 C 0.4452(15) 0.2301(14) 0.2304(11) 0.065(8) Uani 1 1 d . . . . .
H92A H 0.424579 0.185368 0.195344 0.078 Uiso 1 1 calc R U . . .
C93 C 0.3983(16) 0.2535(14) 0.2669(11) 0.061(7) Uani 1 1 d . . . . .
H93A H 0.345311 0.223743 0.257938 0.074 Uiso 1 1 calc R U . . .
C94 C 0.4201(16) 0.3183(14) 0.3175(11) 0.065(7) Uani 1 1 d . . . . .
C95 C 0.3738(17) 0.3490(16) 0.3608(12) 0.076(8) Uani 1 1 d . . . . .
H95A H 0.320873 0.321073 0.354763 0.091 Uiso 1 1 calc R U . . .
C96 C 0.3976(18) 0.4119(16) 0.4077(12) 0.076(9) Uani 1 1 d . . . . .
H96A H 0.362714 0.428171 0.434077 0.092 Uiso 1 1 calc R U . . .
C97 C 0.4725(17) 0.4532(16) 0.4182(11) 0.074(8) Uani 1 1 d . . . . .
H97A H 0.490354 0.497920 0.453353 0.089 Uiso 1 1 calc R U . . .
C98 C 0.5243(15) 0.4339(13) 0.3805(10) 0.050(6) Uani 1 1 d . . . . .
H98A H 0.574983 0.465586 0.387941 0.060 Uiso 1 1 calc R U . . .
C99 C 0.4996(15) 0.3648(13) 0.3299(10) 0.046(5) Uani 1 1 d . . . . .
C100 C 0.5514(13) 0.3393(11) 0.2904(9) 0.035(5) Uani 1 1 d . . . . .
H10A H 0.602969 0.369376 0.297037 0.042 Uiso 1 1 calc R U . . .
N5 N 0.8841(9) 0.4098(7) 0.1700(7) 0.054(3) Uani 1 1 d G U . . .
C101 C 0.8919(10) 0.4849(8) 0.2003(6) 0.060(4) Uani 1 1 d G U . . .
H10B H 0.866871 0.503517 0.232987 0.072 Uiso 1 1 calc R U . . .
C102 C 0.9363(11) 0.5326(6) 0.1829(7) 0.067(5) Uani 1 1 d G U . . .
H10C H 0.941606 0.583934 0.203615 0.081 Uiso 1 1 calc R U . . .
C103 C 0.9729(10) 0.5053(8) 0.1351(8) 0.075(5) Uani 1 1 d G U . . .
H10D H 1.003215 0.537955 0.123222 0.090 Uiso 1 1 calc R U . . .
C104 C 0.9651(10) 0.4302(9) 0.1048(7) 0.066(5) Uani 1 1 d G U . . .
H10E H 0.990088 0.411559 0.072200 0.079 Uiso 1 1 calc R U . . .
C105 C 0.9207(10) 0.3825(6) 0.1223(7) 0.058(4) Uani 1 1 d G U . . .
H10F H 0.915353 0.331142 0.101571 0.069 Uiso 1 1 calc R U . . .
N6 N 0.553(2) 0.4019(19) 0.8634(15) 0.108(7) Uani 1 1 d . U . . .
O19 O 0.5080(15) 0.3763(13) 0.8837(10) 0.112(6) Uani 1 1 d . U . . .
O20 O 0.6247(16) 0.4456(15) 0.9046(11) 0.121(7) Uani 1 1 d . U . . .
O21 O 0.5307(15) 0.3954(14) 0.8052(10) 0.120(7) Uani 1 1 d . U . . .
N1S N 1.0375(10) 0.2835(7) 0.3931(8) 0.070(5) Uani 1 1 d DG U . . .
C1S C 0.9968(9) 0.2170(9) 0.3456(7) 0.078(6) Uani 1 1 d G U . . .
H1SA H 0.944813 0.215084 0.311678 0.094 Uiso 1 1 calc R U . . .
C2S C 1.0321(12) 0.1532(7) 0.3477(8) 0.086(6) Uani 1 1 d G U . . .
H2SA H 1.004251 0.107695 0.315228 0.104 Uiso 1 1 calc R U . . .
C3S C 1.1081(12) 0.1559(8) 0.3974(9) 0.098(6) Uani 1 1 d G U . . .
H3SA H 1.132265 0.112349 0.398808 0.117 Uiso 1 1 calc R U . . .
C4S C 1.1489(10) 0.2225(10) 0.4449(8) 0.094(6) Uani 1 1 d G U . . .
H4SA H 1.200840 0.224390 0.478837 0.113 Uiso 1 1 calc R U . . .
C5S C 1.1136(10) 0.2863(7) 0.4428(7) 0.082(6) Uani 1 1 d G U . . .
H5SA H 1.141404 0.331780 0.475287 0.098 Uiso 1 1 calc R U . . .
N2S N 0.4850(13) 0.2713(10) 0.0128(11) 0.119(6) Uani 1 1 d DG U . . .
C6S C 0.4845(14) 0.2882(12) 0.0751(10) 0.123(7) Uani 1 1 d G U . . .
H6SA H 0.518288 0.264295 0.102301 0.148 Uiso 1 1 calc R U . . .
C7S C 0.4345(16) 0.3401(13) 0.0978(9) 0.128(7) Uani 1 1 d G U . . .
H7SA H 0.434085 0.351627 0.140385 0.154 Uiso 1 1 calc R U . . .
C8S C 0.3850(15) 0.3750(12) 0.0580(12) 0.134(7) Uani 1 1 d G U . . .
H8SA H 0.350825 0.410500 0.073468 0.161 Uiso 1 1 calc R U . . .
C9S C 0.3856(15) 0.3581(13) -0.0044(11) 0.132(7) Uani 1 1 d G U . . .
H9SA H 0.351767 0.382042 -0.031533 0.158 Uiso 1 1 calc R U . . .
C10S C 0.4356(16) 0.3063(13) -0.0270(8) 0.122(7) Uani 1 1 d G U . . .
H10G H 0.435970 0.294710 -0.069618 0.146 Uiso 1 1 calc R U . . .
N3S N 0.8070(13) -0.4776(14) -0.1795(9) 0.142(7) Uani 1 1 d G U . . .
C11S C 0.8289(12) -0.4882(14) -0.2345(12) 0.140(7) Uani 1 1 d G U . . .
H11B H 0.888659 -0.481930 -0.231247 0.169 Uiso 1 1 calc R U . . .
C12S C 0.7633(17) -0.5081(15) -0.2941(10) 0.145(7) Uani 1 1 d G U . . .
H12A H 0.778261 -0.515302 -0.331661 0.174 Uiso 1 1 calc R U . . .
C13S C 0.6759(14) -0.5173(15) -0.2988(10) 0.149(8) Uani 1 1 d G U . . .
H13B H 0.631036 -0.530813 -0.339585 0.179 Uiso 1 1 calc R U . . .
C14S C 0.6540(11) -0.5067(15) -0.2439(13) 0.152(8) Uani 1 1 d G U . . .
H14B H 0.594207 -0.512954 -0.247094 0.183 Uiso 1 1 calc R U . . .
C15S C 0.7196(16) -0.4868(15) -0.1842(10) 0.146(7) Uani 1 1 d G U . . .
H15B H 0.704603 -0.479583 -0.146679 0.175 Uiso 1 1 calc R U . . .
N4S N 0.7653(15) -0.0511(17) -0.1724(11) 0.153(7) Uani 1 1 d G U . . .
C16S C 0.7983(17) -0.1053(12) -0.2107(14) 0.147(7) Uani 1 1 d G U . . .
H16B H 0.797591 -0.152686 -0.207418 0.177 Uiso 1 1 calc R U . . .
C17S C 0.8322(16) -0.0900(14) -0.2539(12) 0.148(7) Uani 1 1 d G U . . .
H17A H 0.854738 -0.127054 -0.280146 0.177 Uiso 1 1 calc R U . . .
C18S C 0.8332(16) -0.0207(17) -0.2588(12) 0.147(8) Uani 1 1 d G U . . .
H18B H 0.856389 -0.010246 -0.288287 0.176 Uiso 1 1 calc R U . . .
C19S C 0.8002(18) 0.0335(12) -0.2204(14) 0.151(8) Uani 1 1 d G U . . .
H19B H 0.800893 0.080932 -0.223699 0.181 Uiso 1 1 calc R U . . .
C20S C 0.7663(16) 0.0183(14) -0.1772(12) 0.151(8) Uani 1 1 d G U . . .
H20B H 0.743745 0.055301 -0.150970 0.182 Uiso 1 1 calc R U . . .
N5S N 0.5426(16) 0.1487(13) -0.1506(7) 0.139(7) Uani 1 1 d DG U . . .
C21S C 0.5303(17) 0.2103(11) -0.1687(9) 0.145(7) Uani 1 1 d G U . . .
H21A H 0.523013 0.254483 -0.139529 0.174 Uiso 1 1 calc R U . . .
C22S C 0.5286(19) 0.2071(12) -0.2294(11) 0.151(8) Uani 1 1 d G U . . .
H22B H 0.520193 0.249185 -0.241736 0.181 Uiso 1 1 calc R U . . .
C23S C 0.5393(19) 0.1424(14) -0.2720(8) 0.151(8) Uani 1 1 d G U . . .
H23B H 0.538135 0.140291 -0.313488 0.181 Uiso 1 1 calc R U . . .
C24S C 0.5516(19) 0.0809(12) -0.2539(9) 0.145(8) Uani 1 1 d G U . . .
H24B H 0.558896 0.036693 -0.283034 0.173 Uiso 1 1 calc R U . . .
C25S C 0.5533(18) 0.0840(11) -0.1932(10) 0.139(7) Uani 1 1 d G U . . .
H25B H 0.561715 0.041989 -0.180827 0.167 Uiso 1 1 calc R U . . .
N6S N 0.912(2) -0.4312(18) -0.0102(14) 0.195(9) Uani 1 1 d G U . . .
C26S C 0.839(2) -0.4768(13) -0.0176(13) 0.191(10) Uani 1 1 d G U . . .
H26B H 0.819197 -0.521477 -0.052790 0.229 Uiso 1 1 calc R U . . .
C27S C 0.7954(17) -0.4571(17) 0.0266(17) 0.190(10) Uani 1 1 d G U . . .
H27B H 0.745577 -0.488293 0.021527 0.228 Uiso 1 1 calc R U . . .
C28S C 0.825(2) -0.3918(19) 0.0781(14) 0.192(10) Uani 1 1 d G U . . .
H28B H 0.794675 -0.378333 0.108306 0.231 Uiso 1 1 calc R U . . .
C29S C 0.897(2) -0.3462(13) 0.0855(13) 0.193(10) Uani 1 1 d G U . . .
H29B H 0.917393 -0.301557 0.120769 0.231 Uiso 1 1 calc R U . . .
C30S C 0.9412(18) -0.3659(16) 0.0414(16) 0.195(10) Uani 1 1 d G U . . .
H30B H 0.991015 -0.334740 0.046453 0.234 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 0.0040 0.0020
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
H H 0.0000 0.0000
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
N N 0.0076 0.0040
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
O O 0.0132 0.0074
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
La La -0.1405 2.8669
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Er Er -0.2914 5.7511
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
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
O16 La1 O4 84.1(5) . . ?
O16 La1 O11 97.9(4) . . ?
O4 La1 O11 115.8(4) . . ?
O16 La1 O6 115.5(4) . . ?
O4 La1 O6 98.6(4) . . ?
O11 La1 O6 134.4(4) . . ?
O16 La1 O15 63.7(4) . . ?
O4 La1 O15 65.5(4) . . ?
O11 La1 O15 59.1(4) . . ?
O6 La1 O15 164.0(4) . . ?
O16 La1 O7 125.6(4) . . ?
O4 La1 O7 69.3(4) . . ?
O11 La1 O7 58.0(4) . . ?
O6 La1 O7 114.8(4) . . ?
O15 La1 O7 62.1(4) . . ?
O16 La1 O3 66.2(4) . . ?
O4 La1 O3 62.8(4) . . ?
O11 La1 O3 164.0(4) . . ?
O6 La1 O3 59.2(4) . . ?
O15 La1 O3 109.4(4) . . ?
O7 La1 O3 129.0(4) . . ?
O16 La1 O10 68.2(4) . . ?
O4 La1 O10 124.2(4) . . ?
O11 La1 O10 115.3(4) . . ?
O6 La1 O10 57.6(4) . . ?
O15 La1 O10 129.5(4) . . ?
O7 La1 O10 163.8(4) . . ?
O3 La1 O10 61.8(4) . . ?
O16 La1 N3 73.9(5) . . ?
O4 La1 N3 155.0(5) . . ?
O11 La1 N3 57.6(5) . . ?
O6 La1 N3 101.4(5) . . ?
O15 La1 N3 93.7(5) . . ?
O7 La1 N3 114.5(5) . . ?
O3 La1 N3 116.2(5) . . ?
O10 La1 N3 57.9(5) . . ?
O16 La1 N2 157.7(5) . . ?
O4 La1 N2 76.7(5) . . ?
O11 La1 N2 100.6(5) . . ?
O6 La1 N2 57.6(4) . . ?
O15 La1 N2 116.4(4) . . ?
O7 La1 N2 57.3(4) . . ?
O3 La1 N2 94.6(4) . . ?
O10 La1 N2 113.9(4) . . ?
N3 La1 N2 127.0(5) . . ?
O16 La1 N5 134.1(5) . . ?
O4 La1 N5 141.8(4) . . ?
O11 La1 N5 67.8(4) . . ?
O6 La1 N5 66.7(4) . . ?
O15 La1 N5 126.4(4) . . ?
O7 La1 N5 84.8(4) . . ?
O3 La1 N5 124.2(4) . . ?
O10 La1 N5 79.0(4) . . ?
N3 La1 N5 61.5(5) . . ?
N2 La1 N5 65.6(5) . . ?
O16 La1 Er2 95.0(3) . . ?
O4 La1 Er2 81.4(3) . . ?
O11 La1 Er2 34.4(3) . . ?
O6 La1 Er2 149.4(3) . . ?
O15 La1 Er2 34.5(3) . . ?
O7 La1 Er2 36.5(3) . . ?
O3 La1 Er2 140.3(3) . . ?
O10 La1 Er2 145.3(3) . . ?
N3 La1 Er2 88.8(4) . . ?
N2 La1 Er2 93.3(3) . . ?
N5 La1 Er2 94.4(3) . . ?
O5 Er1 O6 73.4(5) . . ?
O5 Er1 O9 93.7(5) . . ?
O6 Er1 O9 135.4(5) . . ?
O5 Er1 O1 81.5(5) . . ?
O6 Er1 O1 142.9(5) . . ?
O9 Er1 O1 71.9(5) . . ?
O5 Er1 O3 142.7(5) . . ?
O6 Er1 O3 69.4(5) . . ?
O9 Er1 O3 113.6(5) . . ?
O1 Er1 O3 129.8(5) . . ?
O5 Er1 O17 85.5(5) . . ?
O6 Er1 O17 74.8(5) . . ?
O9 Er1 O17 148.2(5) . . ?
O1 Er1 O17 76.5(5) . . ?
O3 Er1 O17 83.8(5) . . ?
O5 Er1 O10 93.9(5) . . ?
O6 Er1 O10 66.8(5) . . ?
O9 Er1 O10 71.9(5) . . ?
O1 Er1 O10 143.1(5) . . ?
O3 Er1 O10 72.7(5) . . ?
O17 Er1 O10 139.9(4) . . ?
O5 Er1 N1 147.7(5) . . ?
O6 Er1 N1 132.6(6) . . ?
O9 Er1 N1 79.2(6) . . ?
O1 Er1 N1 66.3(6) . . ?
O3 Er1 N1 66.2(5) . . ?
O17 Er1 N1 84.7(6) . . ?
O10 Er1 N1 113.1(5) . . ?
O5 Er1 La1 105.6(3) . . ?
O6 Er1 La1 39.4(3) . . ?
O9 Er1 La1 111.5(3) . . ?
O1 Er1 La1 171.6(4) . . ?
O3 Er1 La1 42.0(3) . . ?
O17 Er1 La1 99.3(3) . . ?
O10 Er1 La1 42.4(3) . . ?
N1 Er1 La1 106.3(4) . . ?
O8 Er2 O12 97.2(5) . . ?
O8 Er2 O15 110.9(5) . . ?
O12 Er2 O15 141.4(5) . . ?
O8 Er2 O18 146.6(5) . . ?
O12 Er2 O18 86.7(5) . . ?
O15 Er2 O18 84.0(5) . . ?
O8 Er2 O11 135.4(5) . . ?
O12 Er2 O11 73.5(5) . . ?
O15 Er2 O11 67.8(5) . . ?
O18 Er2 O11 77.6(5) . . ?
O8 Er2 O13 72.7(5) . . ?
O12 Er2 O13 82.9(5) . . ?
O15 Er2 O13 129.8(5) . . ?
O18 Er2 O13 74.9(5) . . ?
O11 Er2 O13 144.5(5) . . ?
O8 Er2 O7 71.2(5) . . ?
O12 Er2 O7 94.2(5) . . ?
O15 Er2 O7 71.7(4) . . ?
O18 Er2 O7 141.8(5) . . ?
O11 Er2 O7 66.3(5) . . ?
O13 Er2 O7 143.1(5) . . ?
O8 Er2 N4 77.9(5) . . ?
O12 Er2 N4 149.1(5) . . ?
O15 Er2 N4 65.8(5) . . ?
O18 Er2 N4 81.9(5) . . ?
O11 Er2 N4 130.7(5) . . ?
O13 Er2 N4 66.4(5) . . ?
O7 Er2 N4 112.4(5) . . ?
O8 Er2 La1 109.6(3) . . ?
O12 Er2 La1 106.1(3) . . ?
O15 Er2 La1 40.3(3) . . ?
O18 Er2 La1 101.0(3) . . ?
O11 Er2 La1 39.4(4) . . ?
O13 Er2 La1 170.1(4) . . ?
O7 Er2 La1 42.2(3) . . ?
N4 Er2 La1 104.2(4) . . ?
C1 O1 Er1 119.4(13) . . ?
C7 O3 Er1 125.9(12) . . ?
C7 O3 La1 130.1(12) . . ?
Er1 O3 La1 102.9(5) . . ?
C9 O4 La1 136.2(13) . . ?
C30 O5 Er1 133.4(15) . . ?
C32 O6 Er1 127.1(11) . . ?
C32 O6 La1 125.9(11) . . ?
Er1 O6 La1 106.8(5) . . ?
C38 O7 Er2 131.4(13) . . ?
C38 O7 La1 126.0(13) . . ?
Er2 O7 La1 101.3(5) . . ?
C40 O8 Er2 142.4(14) . . ?
C61 O9 Er1 140.5(13) . . ?
C63 O10 Er1 133.8(12) . . ?
C63 O10 La1 123.6(12) . . ?
Er1 O10 La1 101.6(5) . . ?
C69 O11 Er2 126.8(12) . . ?
C69 O11 La1 126.5(12) . . ?
Er2 O11 La1 106.2(6) . . ?
C71 O12 Er2 125.9(16) . . ?
C82 O13 Er2 119.7(13) . . ?
C88 O15 Er2 123.4(12) . . ?
C88 O15 La1 129.1(12) . . ?
Er2 O15 La1 105.2(5) . . ?
C90 O16 La1 138.2(13) . . ?
Er1 O17 H17C 128(9) . . ?
Er1 O17 H17D 124(8) . . ?
H17C O17 H17D 108(5) . . ?
Er2 O18 H18C 123(9) . . ?
Er2 O18 H18D 118(10) . . ?
H18C O18 H18D 107(5) . . ?
C2 N1 C6 123.1(19) . . ?
C2 N1 Er1 121.2(15) . . ?
C6 N1 Er1 115.7(13) . . ?
C33 N2 C37 119.5(18) . . ?
C33 N2 La1 119.9(13) . . ?
C37 N2 La1 120.6(13) . . ?
C68 N3 C64 119(2) . . ?
C68 N3 La1 119.6(14) . . ?
C64 N3 La1 120.9(14) . . ?
C83 N4 C87 125(2) . . ?
C83 N4 Er2 115.3(14) . . ?
C87 N4 Er2 118.4(14) . . ?
O2 C1 O1 127(2) . . ?
O2 C1 C2 116(2) . . ?
O1 C1 C2 117(2) . . ?
C3 C2 N1 121(2) . . ?
C3 C2 C1 130(2) . . ?
N1 C2 C1 109(2) . . ?
C2 C3 C4 121(2) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 119(3) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C4 C5 C6 124(2) . . ?
C4 C5 H5A 117.8 . . ?
C6 C5 H5A 117.8 . . ?
N1 C6 C7 123(2) . . ?
N1 C6 C5 112.0(19) . . ?
C7 C6 C5 124(2) . . ?
C8 C7 O3 124(2) . . ?
C8 C7 C6 129(3) . . ?
O3 C7 C6 107(2) . . ?
C7 C8 C9 127(2) . . ?
C7 C8 H8A 116.7 . . ?
C9 C8 H8A 116.7 . . ?
O4 C9 C10 114(2) . . ?
O4 C9 C8 122(2) . . ?
C10 C9 C8 124(2) . . ?
C9 C10 C11 127(3) . . ?
C9 C10 C19 122(3) . . ?
C11 C10 C19 110(2) . . ?
C12 C11 C10 125(3) . . ?
C12 C11 H11A 117.4 . . ?
C10 C11 H11A 117.4 . . ?
C13 C12 C11 120(4) . . ?
C13 C12 C17 118(3) . . ?
C11 C12 C17 121(3) . . ?
C12 C13 C14 114(4) . . ?
C12 C13 H13A 123.2 . . ?
C14 C13 H13A 123.2 . . ?
C15 C14 C13 132(4) . . ?
C15 C14 H14A 113.8 . . ?
C13 C14 H14A 113.8 . . ?
C16 C15 C14 110(3) . . ?
C16 C15 H15A 125.0 . . ?
C14 C15 H15A 125.0 . . ?
C15 C16 C17 124(4) . . ?
C15 C16 H16A 117.8 . . ?
C17 C16 H16A 117.8 . . ?
C18 C17 C16 124(4) . . ?
C18 C17 C12 114(3) . . ?
C16 C17 C12 121(3) . . ?
C19 C18 C17 122(3) . . ?
C19 C18 H18A 119.0 . . ?
C17 C18 H18A 119.0 . . ?
C18 C19 C10 127(3) . . ?
C18 C19 H19A 116.7 . . ?
C10 C19 H19A 116.7 . . ?
C29 C20 C21 123(2) . . ?
C29 C20 H20A 118.5 . . ?
C21 C20 H20A 118.5 . . ?
C22 C21 C26 117(2) . . ?
C22 C21 C20 123(3) . . ?
C26 C21 C20 120(2) . . ?
C21 C22 C23 122(3) . . ?
C21 C22 H22A 119.1 . . ?
C23 C22 H22A 119.1 . . ?
C24 C23 C22 116(3) . . ?
C24 C23 H23A 121.8 . . ?
C22 C23 H23A 121.8 . . ?
C23 C24 C25 127(3) . . ?
C23 C24 H24A 116.6 . . ?
C25 C24 H24A 116.6 . . ?
C24 C25 C26 115(3) . . ?
C24 C25 H25A 122.5 . . ?
C26 C25 H25A 122.5 . . ?
C27 C26 C21 116(3) . . ?
C27 C26 C25 123(3) . . ?
C21 C26 C25 121(3) . . ?
C26 C27 C28 123(3) . . ?
C26 C27 H27A 118.6 . . ?
C28 C27 H27A 118.6 . . ?
C29 C28 C27 121(3) . . ?
C29 C28 H28A 119.6 . . ?
C27 C28 H28A 119.6 . . ?
C20 C29 C28 118(2) . . ?
C20 C29 C30 118(2) . . ?
C28 C29 C30 124(2) . . ?
O5 C30 C31 121(2) . . ?
O5 C30 C29 117(2) . . ?
C31 C30 C29 122(2) . . ?
C32 C31 C30 127(2) . . ?
C32 C31 H31A 116.3 . . ?
C30 C31 H31A 116.3 . . ?
O6 C32 C31 122.3(18) . . ?
O6 C32 C33 115.2(17) . . ?
C31 C32 C33 122.4(19) . . ?
N2 C33 C34 118.9(19) . . ?
N2 C33 C32 115.7(18) . . ?
C34 C33 C32 125.4(19) . . ?
C35 C34 C33 120(2) . . ?
C35 C34 H34A 120.2 . . ?
C33 C34 H34A 120.2 . . ?
C34 C35 C36 122(2) . . ?
C34 C35 H35A 118.8 . . ?
C36 C35 H35A 118.8 . . ?
C35 C36 C37 117(2) . . ?
C35 C36 H36A 121.4 . . ?
C37 C36 H36A 121.4 . . ?
N2 C37 C36 122(2) . . ?
N2 C37 C38 115.5(19) . . ?
C36 C37 C38 122(2) . . ?
O7 C38 C39 125(2) . . ?
O7 C38 C37 114.3(19) . . ?
C39 C38 C37 120(2) . . ?
C40 C39 C38 127(2) . . ?
C40 C39 H39A 116.5 . . ?
C38 C39 H39A 116.5 . . ?
O8 C40 C39 119(2) . . ?
O8 C40 C41 112.7(19) . . ?
C39 C40 C41 127(2) . . ?
C50 C41 C42 120(2) . . ?
C50 C41 C40 121(2) . . ?
C42 C41 C40 119(2) . . ?
C43 C42 C41 120(2) . . ?
C43 C42 H42A 120.1 . . ?
C41 C42 H42A 120.1 . . ?
C42 C43 C44 119(2) . . ?
C42 C43 H43A 120.5 . . ?
C44 C43 H43A 120.5 . . ?
C49 C44 C43 120(2) . . ?
C49 C44 C45 120(2) . . ?
C43 C44 C45 119(2) . . ?
C46 C45 C44 120(3) . . ?
C46 C45 H45A 119.9 . . ?
C44 C45 H45A 119.9 . . ?
C45 C46 C47 118(3) . . ?
C45 C46 H46A 120.8 . . ?
C47 C46 H46A 120.8 . . ?
C48 C47 C46 120(3) . . ?
C48 C47 H47A 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C47 C48 C49 123(3) . . ?
C47 C48 H48A 118.4 . . ?
C49 C48 H48A 118.4 . . ?
C44 C49 C50 118(3) . . ?
C44 C49 C48 118(3) . . ?
C50 C49 C48 123(3) . . ?
C41 C50 C49 121(2) . . ?
C41 C50 H50A 119.3 . . ?
C49 C50 H50A 119.3 . . ?
C60 C51 C52 125(2) . . ?
C60 C51 H51A 117.6 . . ?
C52 C51 H51A 117.6 . . ?
C53 C52 C51 126(3) . . ?
C53 C52 C57 121(3) . . ?
C51 C52 C57 113(2) . . ?
C54 C53 C52 125(3) . . ?
C54 C53 H53A 117.7 . . ?
C52 C53 H53A 117.7 . . ?
C53 C54 C55 114(3) . . ?
C53 C54 H54A 123.0 . . ?
C55 C54 H54A 123.0 . . ?
C56 C55 C54 128(3) . . ?
C56 C55 H55A 116.1 . . ?
C54 C55 H55A 116.1 . . ?
C55 C56 C57 118(3) . . ?
C55 C56 H56A 121.1 . . ?
C57 C56 H56A 121.1 . . ?
C58 C57 C56 123(3) . . ?
C58 C57 C52 122(2) . . ?
C56 C57 C52 114(3) . . ?
C57 C58 C59 119(2) . . ?
C57 C58 H58A 120.6 . . ?
C59 C58 H58A 120.6 . . ?
C60 C59 C58 121(2) . . ?
C60 C59 H59A 119.6 . . ?
C58 C59 H59A 119.6 . . ?
C51 C60 C59 120(2) . . ?
C51 C60 C61 121(2) . . ?
C59 C60 C61 119(2) . . ?
O9 C61 C62 124(2) . . ?
O9 C61 C60 116(2) . . ?
C62 C61 C60 120(2) . . ?
C61 C62 C63 121(2) . . ?
C61 C62 H62A 119.3 . . ?
C63 C62 H62A 119.3 . . ?
O10 C63 C62 127.0(19) . . ?
O10 C63 C64 117.1(19) . . ?
C62 C63 C64 116(2) . . ?
N3 C64 C65 120(2) . . ?
N3 C64 C63 115(2) . . ?
C65 C64 C63 124(2) . . ?
C66 C65 C64 119(3) . . ?
C66 C65 H65A 120.4 . . ?
C64 C65 H65A 120.4 . . ?
C65 C66 C67 121(3) . . ?
C65 C66 H66A 119.7 . . ?
C67 C66 H66A 119.7 . . ?
C66 C67 C68 117(2) . . ?
C66 C67 H67A 121.5 . . ?
C68 C67 H67A 121.5 . . ?
N3 C68 C67 123(2) . . ?
N3 C68 C69 118(2) . . ?
C67 C68 C69 118(2) . . ?
C70 C69 O11 122(2) . . ?
C70 C69 C68 126(2) . . ?
O11 C69 C68 110.6(19) . . ?
C69 C70 C71 123(2) . . ?
C69 C70 H70A 118.5 . . ?
C71 C70 H70A 118.5 . . ?
O12 C71 C70 131(2) . . ?
O12 C71 C72 115(2) . . ?
C70 C71 C72 114(2) . . ?
C73 C72 C81 117(3) . . ?
C73 C72 C71 127(3) . . ?
C81 C72 C71 115(3) . . ?
C74 C73 C72 126(3) . . ?
C74 C73 H73A 117.2 . . ?
C72 C73 H73A 117.2 . . ?
C73 C74 C75 116(3) . . ?
C73 C74 H74A 121.8 . . ?
C75 C74 H74A 121.8 . . ?
C74 C75 C76 120(3) . . ?
C74 C75 C80 125(3) . . ?
C76 C75 C80 115(3) . . ?
C77 C76 C75 122(4) . . ?
C77 C76 H76A 119.0 . . ?
C75 C76 H76A 119.0 . . ?
C76 C77 C78 119(4) . . ?
C76 C77 H77A 120.5 . . ?
C78 C77 H77A 120.5 . . ?
C79 C78 C77 122(4) . . ?
C79 C78 H78A 118.9 . . ?
C77 C78 H78A 118.9 . . ?
C80 C79 C78 116(4) . . ?
C80 C79 H79A 122.0 . . ?
C78 C79 H79A 122.0 . . ?
C79 C80 C75 124(4) . . ?
C79 C80 C81 122(4) . . ?
C75 C80 C81 113(3) . . ?
C72 C81 C80 123(3) . . ?
C72 C81 H81A 118.6 . . ?
C80 C81 H81A 118.6 . . ?
O14 C82 O13 123.2(19) . . ?
O14 C82 C83 119(2) . . ?
O13 C82 C83 117(2) . . ?
N4 C83 C84 117.3(19) . . ?
N4 C83 C82 117(2) . . ?
C84 C83 C82 126(2) . . ?
C85 C84 C83 120(2) . . ?
C85 C84 H84A 120.0 . . ?
C83 C84 H84A 120.0 . . ?
C84 C85 C86 121(2) . . ?
C84 C85 H85A 119.6 . . ?
C86 C85 H85A 119.6 . . ?
C85 C86 C87 118(2) . . ?
C85 C86 H86A 121.0 . . ?
C87 C86 H86A 121.0 . . ?
N4 C87 C86 118(2) . . ?
N4 C87 C88 114(2) . . ?
C86 C87 C88 128(2) . . ?
O15 C88 C89 122(2) . . ?
O15 C88 C87 116(2) . . ?
C89 C88 C87 121(2) . . ?
C88 C89 C90 126(2) . . ?
C88 C89 H89A 116.8 . . ?
C90 C89 H89A 116.8 . . ?
O16 C90 C89 121.2(19) . . ?
O16 C90 C91 115.9(19) . . ?
C89 C90 C91 123(2) . . ?
C100 C91 C92 117(2) . . ?
C100 C91 C90 118(2) . . ?
C92 C91 C90 125(2) . . ?
C93 C92 C91 121(2) . . ?
C93 C92 H92A 119.4 . . ?
C91 C92 H92A 119.4 . . ?
C92 C93 C94 125(2) . . ?
C92 C93 H93A 117.7 . . ?
C94 C93 H93A 117.7 . . ?
C93 C94 C95 129(2) . . ?
C93 C94 C99 118(2) . . ?
C95 C94 C99 113(2) . . ?
C96 C95 C94 126(3) . . ?
C96 C95 H95A 117.0 . . ?
C94 C95 H95A 117.0 . . ?
C95 C96 C97 119(3) . . ?
C95 C96 H96A 120.5 . . ?
C97 C96 H96A 120.5 . . ?
C96 C97 C98 123(3) . . ?
C96 C97 H97A 118.3 . . ?
C98 C97 H97A 118.3 . . ?
C97 C98 C99 118(2) . . ?
C97 C98 H98A 121.0 . . ?
C99 C98 H98A 121.0 . . ?
C100 C99 C98 122(2) . . ?
C100 C99 C94 118(2) . . ?
C98 C99 C94 120(2) . . ?
C91 C100 C99 121(2) . . ?
C91 C100 H10A 119.4 . . ?
C99 C100 H10A 119.4 . . ?
C101 N5 C105 120.0 . . ?
C101 N5 La1 121.3(7) . . ?
C105 N5 La1 118.6(7) . . ?
N5 C101 C102 120.0 . . ?
N5 C101 H10B 120.0 . . ?
C102 C101 H10B 120.0 . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H10C 120.0 . . ?
C101 C102 H10C 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H10D 120.0 . . ?
C104 C103 H10D 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H10E 120.0 . . ?
C103 C104 H10E 120.0 . . ?
C104 C105 N5 120.0 . . ?
C104 C105 H10F 120.0 . . ?
N5 C105 H10F 120.0 . . ?
O19 N6 O21 122(4) . . ?
O19 N6 O20 118(3) . . ?
O21 N6 O20 120(3) . . ?
C1S N1S C5S 120.0 . . ?
N1S C1S C2S 120.0 . . ?
N1S C1S H1SA 120.0 . . ?
C2S C1S H1SA 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C4S C5S N1S 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
N1S C5S H5SA 120.0 . . ?
C6S N2S C10S 120.0 . . ?
N2S C6S C7S 120.0 . . ?
N2S C6S H6SA 120.0 . . ?
C7S 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 . . ?
C8S C9S C10S 120.0 . . ?
C8S C9S H9SA 120.0 . . ?
C10S C9S H9SA 120.0 . . ?
C9S C10S N2S 120.0 . . ?
C9S C10S H10G 120.0 . . ?
N2S C10S H10G 120.0 . . ?
C11S N3S C15S 120.0 . . ?
N3S C11S C12S 120.0 . . ?
N3S C11S H11B 120.0 . . ?
C12S C11S H11B 120.0 . . ?
C13S C12S C11S 120.0 . . ?
C13S C12S H12A 120.0 . . ?
C11S C12S H12A 120.0 . . ?
C12S C13S C14S 120.0 . . ?
C12S C13S H13B 120.0 . . ?
C14S C13S H13B 120.0 . . ?
C15S C14S C13S 120.0 . . ?
C15S C14S H14B 120.0 . . ?
C13S C14S H14B 120.0 . . ?
C14S C15S N3S 120.0 . . ?
C14S C15S H15B 120.0 . . ?
N3S C15S H15B 120.0 . . ?
C16S N4S C20S 120.0 . . ?
N4S C16S C17S 120.0 . . ?
N4S C16S H16B 120.0 . . ?
C17S C16S H16B 120.0 . . ?
C18S C17S C16S 120.0 . . ?
C18S C17S H17A 120.0 . . ?
C16S C17S H17A 120.0 . . ?
C17S C18S C19S 120.0 . . ?
C17S C18S H18B 120.0 . . ?
C19S C18S H18B 120.0 . . ?
C18S C19S C20S 120.0 . . ?
C18S C19S H19B 120.0 . . ?
C20S C19S H19B 120.0 . . ?
C19S C20S N4S 120.0 . . ?
C19S C20S H20B 120.0 . . ?
N4S C20S H20B 120.0 . . ?
C21S N5S C25S 120.0 . . ?
C22S C21S N5S 120.0 . . ?
C22S C21S H21A 120.0 . . ?
N5S C21S H21A 120.0 . . ?
C21S C22S C23S 120.0 . . ?
C21S C22S H22B 120.0 . . ?
C23S C22S H22B 120.0 . . ?
C22S C23S C24S 120.0 . . ?
C22S C23S H23B 120.0 . . ?
C24S C23S H23B 120.0 . . ?
C25S C24S C23S 120.0 . . ?
C25S C24S H24B 120.0 . . ?
C23S C24S H24B 120.0 . . ?
C24S C25S N5S 120.0 . . ?
C24S C25S H25B 120.0 . . ?
N5S C25S H25B 120.0 . . ?
C26S N6S C30S 120.0 . . ?
C27S C26S N6S 120.0 . . ?
C27S C26S H26B 120.0 . . ?
N6S C26S H26B 120.0 . . ?
C26S C27S C28S 120.0 . . ?
C26S C27S H27B 120.0 . . ?
C28S C27S H27B 120.0 . . ?
C29S C28S C27S 120.0 . . ?
C29S C28S H28B 120.0 . . ?
C27S C28S H28B 120.0 . . ?
C30S C29S C28S 120.0 . . ?
C30S C29S H29B 120.0 . . ?
C28S C29S H29B 120.0 . . ?
C29S C30S N6S 120.0 . . ?
C29S C30S H30B 120.0 . . ?
N6S C30S H30B 120.0 . . ?
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
La1 O16 2.481(14) . ?
La1 O4 2.518(15) . ?
La1 O11 2.611(14) . ?
La1 O6 2.624(12) . ?
La1 O15 2.646(13) . ?
La1 O7 2.708(13) . ?
La1 O3 2.716(13) . ?
La1 O10 2.722(13) . ?
La1 N3 2.784(18) . ?
La1 N2 2.812(17) . ?
La1 N5 2.825(10) . ?
La1 Er2 3.9515(15) . ?
Er1 O5 2.283(14) . ?
Er1 O6 2.301(13) . ?
Er1 O9 2.305(14) . ?
Er1 O1 2.326(13) . ?
Er1 O3 2.335(14) . ?
Er1 O17 2.343(13) . ?
Er1 O10 2.380(13) . ?
Er1 N1 2.401(18) . ?
Er2 O8 2.286(14) . ?
Er2 O12 2.312(15) . ?
Er2 O15 2.321(14) . ?
Er2 O18 2.324(14) . ?
Er2 O11 2.324(13) . ?
Er2 O13 2.364(13) . ?
Er2 O7 2.397(12) . ?
Er2 N4 2.433(18) . ?
O1 C1 1.29(3) . ?
O2 C1 1.24(2) . ?
O3 C7 1.39(3) . ?
O4 C9 1.32(2) . ?
O5 C30 1.26(2) . ?
O6 C32 1.32(2) . ?
O7 C38 1.26(2) . ?
O8 C40 1.24(2) . ?
O9 C61 1.27(2) . ?
O10 C63 1.27(2) . ?
O11 C69 1.34(3) . ?
O12 C71 1.22(3) . ?
O13 C82 1.28(2) . ?
O14 C82 1.24(2) . ?
O15 C88 1.29(2) . ?
O16 C90 1.30(2) . ?
O17 H17C 0.89(2) . ?
O17 H17D 0.90(2) . ?
O18 H18C 0.90(2) . ?
O18 H18D 0.905(19) . ?
N1 C2 1.34(3) . ?
N1 C6 1.37(3) . ?
N2 C33 1.35(2) . ?
N2 C37 1.36(3) . ?
N3 C68 1.31(3) . ?
N3 C64 1.35(3) . ?
N4 C83 1.31(2) . ?
N4 C87 1.34(3) . ?
C1 C2 1.56(3) . ?
C2 C3 1.33(3) . ?
C3 C4 1.37(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.27(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.47(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.40(3) . ?
C7 C8 1.27(3) . ?
C8 C9 1.43(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.38(3) . ?
C10 C11 1.40(3) . ?
C10 C19 1.44(3) . ?
C11 C12 1.38(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.35(4) . ?
C12 C17 1.46(4) . ?
C13 C14 1.44(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.42(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.30(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.44(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.38(4) . ?
C18 C19 1.35(3) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C29 1.33(3) . ?
C20 C21 1.43(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.41(3) . ?
C21 C26 1.41(3) . ?
C22 C23 1.43(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.33(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.38(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.45(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.38(4) . ?
C27 C28 1.39(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.39(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.44(3) . ?
C30 C31 1.43(3) . ?
C31 C32 1.33(3) . ?
C31 H31A 0.9500 . ?
C32 C33 1.452(17) . ?
C33 C34 1.38(3) . ?
C34 C35 1.34(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.34(3) . ?
C35 H35A 0.9500 . ?
C36 C37 1.37(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.52(3) . ?
C38 C39 1.37(3) . ?
C39 C40 1.35(3) . ?
C39 H39A 0.9500 . ?
C40 C41 1.52(3) . ?
C41 C50 1.35(3) . ?
C41 C42 1.43(3) . ?
C42 C43 1.35(3) . ?
C42 H42A 0.9500 . ?
C43 C44 1.42(3) . ?
C43 H43A 0.9500 . ?
C44 C49 1.38(3) . ?
C44 C45 1.45(3) . ?
C45 C46 1.35(4) . ?
C45 H45A 0.9500 . ?
C46 C47 1.46(4) . ?
C46 H46A 0.9500 . ?
C47 C48 1.31(3) . ?
C47 H47A 0.9500 . ?
C48 C49 1.41(4) . ?
C48 H48A 0.9500 . ?
C49 C50 1.39(3) . ?
C50 H50A 0.9500 . ?
C51 C60 1.36(3) . ?
C51 C52 1.44(3) . ?
C51 H51A 0.9500 . ?
C52 C53 1.38(4) . ?
C52 C57 1.50(4) . ?
C53 C54 1.36(4) . ?
C53 H53A 0.9500 . ?
C54 C55 1.40(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.38(4) . ?
C55 H55A 0.9500 . ?
C56 C57 1.46(3) . ?
C56 H56A 0.9500 . ?
C57 C58 1.40(4) . ?
C58 C59 1.42(3) . ?
C58 H58A 0.9500 . ?
C59 C60 1.39(3) . ?
C59 H59A 0.9500 . ?
C60 C61 1.48(3) . ?
C61 C62 1.39(3) . ?
C62 C63 1.44(3) . ?
C62 H62A 0.9500 . ?
C63 C64 1.50(3) . ?
C64 C65 1.43(3) . ?
C65 C66 1.34(3) . ?
C65 H65A 0.9500 . ?
C66 C67 1.38(3) . ?
C66 H66A 0.9500 . ?
C67 C68 1.41(3) . ?
C67 H67A 0.9500 . ?
C68 C69 1.45(2) . ?
C69 C70 1.34(2) . ?
C70 C71 1.41(3) . ?
C70 H70A 0.9500 . ?
C71 C72 1.54(4) . ?
C72 C73 1.40(3) . ?
C72 C81 1.41(4) . ?
C73 C74 1.35(4) . ?
C73 H73A 0.9500 . ?
C74 C75 1.42(4) . ?
C74 H74A 0.9500 . ?
C75 C76 1.44(4) . ?
C75 C80 1.45(5) . ?
C76 C77 1.37(4) . ?
C76 H76A 0.9500 . ?
C77 C78 1.42(5) . ?
C77 H77A 0.9500 . ?
C78 C79 1.41(5) . ?
C78 H78A 0.9500 . ?
C79 C80 1.39(4) . ?
C79 H79A 0.9500 . ?
C80 C81 1.47(4) . ?
C81 H81A 0.9500 . ?
C82 C83 1.451(18) . ?
C83 C84 1.42(3) . ?
C84 C85 1.34(3) . ?
C84 H84A 0.9500 . ?
C85 C86 1.40(3) . ?
C85 H85A 0.9500 . ?
C86 C87 1.40(3) . ?
C86 H86A 0.9500 . ?
C87 C88 1.45(3) . ?
C88 C89 1.38(3) . ?
C89 C90 1.40(3) . ?
C89 H89A 0.9500 . ?
C90 C91 1.45(3) . ?
C91 C100 1.40(3) . ?
C91 C92 1.44(3) . ?
C92 C93 1.30(3) . ?
C92 H92A 0.9500 . ?
C93 C94 1.37(3) . ?
C93 H93A 0.9500 . ?
C94 C95 1.44(3) . ?
C94 C99 1.45(3) . ?
C95 C96 1.31(3) . ?
C95 H95A 0.9500 . ?
C96 C97 1.35(3) . ?
C96 H96A 0.9500 . ?
C97 C98 1.37(3) . ?
C97 H97A 0.9500 . ?
C98 C99 1.43(3) . ?
C98 H98A 0.9500 . ?
C99 C100 1.42(3) . ?
C100 H10A 0.9500 . ?
N5 C101 1.3900 . ?
N5 C105 1.3900 . ?
C101 C102 1.3900 . ?
C101 H10B 0.9500 . ?
C102 C103 1.3900 . ?
C102 H10C 0.9500 . ?
C103 C104 1.3900 . ?
C103 H10D 0.9500 . ?
C104 C105 1.3900 . ?
C104 H10E 0.9500 . ?
C105 H10F 0.9500 . ?
N6 O19 1.17(3) . ?
N6 O21 1.25(3) . ?
N6 O20 1.31(3) . ?
N1S C1S 1.3900 . ?
N1S C5S 1.3900 . ?
C1S C2S 1.3900 . ?
C1S H1SA 0.9500 . ?
C2S C3S 1.3900 . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S H5SA 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 H10G 0.9500 . ?
N3S C11S 1.3900 . ?
N3S C15S 1.3900 . ?
C11S C12S 1.3900 . ?
C11S H11B 0.9500 . ?
C12S C13S 1.3900 . ?
C12S H12A 0.9500 . ?
C13S C14S 1.3900 . ?
C13S H13B 0.9500 . ?
C14S C15S 1.3900 . ?
C14S H14B 0.9500 . ?
C15S H15B 0.9500 . ?
N4S C16S 1.3900 . ?
N4S C20S 1.3900 . ?
C16S C17S 1.3900 . ?
C16S H16B 0.9500 . ?
C17S C18S 1.3900 . ?
C17S H17A 0.9500 . ?
C18S C19S 1.3900 . ?
C18S H18B 0.9500 . ?
C19S C20S 1.3900 . ?
C19S H19B 0.9500 . ?
C20S H20B 0.9500 . ?
N5S C21S 1.3900 . ?
N5S C25S 1.3900 . ?
C21S C22S 1.3900 . ?
C21S H21A 0.9500 . ?
C22S C23S 1.3900 . ?
C22S H22B 0.9500 . ?
C23S C24S 1.3900 . ?
C23S H23B 0.9500 . ?
C24S C25S 1.3900 . ?
C24S H24B 0.9500 . ?
C25S H25B 0.9500 . ?
N6S C26S 1.3900 . ?
N6S C30S 1.3900 . ?
C26S C27S 1.3900 . ?
C26S H26B 0.9500 . ?
C27S C28S 1.3900 . ?
C27S H27B 0.9500 . ?
C28S C29S 1.3900 . ?
C28S H28B 0.9500 . ?
C29S C30S 1.3900 . ?
C29S H29B 0.9500 . ?
C30S H30B 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 H17C O1 0.89(2) 1.93(12) 2.703(18) 144(17) 2_766 yes
O17 H17D N1S 0.90(2) 1.84(3) 2.738(17) 170(13) . yes
O18 H18C N2S 0.90(2) 1.80(4) 2.60(2) 147(8) . yes
O18 H18D N5S 0.905(19) 1.81(3) 2.718(18) 176(21) . yes
