#------------------------------------------------------------------------------
#$Date: 2022-04-15 01:10:50 +0300 (Fri, 15 Apr 2022) $
#$Revision: 274530 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/67/1566795.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_1566795
loop_
_publ_author_name
'Aromi, Guillem'
'Maniaki, Diamantoula'
'Garay-Ruiz, Diego'
'Barrios, Leoní A.'
'Aguilà, David'
'Reta, Daniel'
'Roubeau, Olivier'
'Bo, Carles'
'Tuna, Floriana'
'Martins, Daniel O. T. A.'
_publ_section_title
;
 Unparalleled selectivity and electronic structure of heterometallic
 [LnLn’Ln] molecules as 3-qubit quantum gates
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00436D
_journal_year                    2022
_chemical_formula_moiety         'C105 H69 Er2 N5 O18 Pr, 10(C5 H5 N), N O3'
_chemical_formula_sum            'C155 H119 Er2 N16 O21 Pr'
_chemical_formula_weight         3017.09
_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
;
2022-01-17 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                108.6690(10)
_cell_angle_beta                 108.3210(10)
_cell_angle_gamma                92.1120(10)
_cell_formula_units_Z            2
_cell_length_a                   16.36360(10)
_cell_length_b                   19.52240(10)
_cell_length_c                   23.38730(10)
_cell_measurement_reflns_used    33511
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.88
_cell_measurement_theta_min      0.99
_cell_volume                     6640.37(9)
_computing_cell_refinement
'DIALS 2theta refinement, DIALS 1.14.13-g10ecfbb15-release'
_computing_data_collection       'Global Phasing autoPROC package'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.14.13-g10ecfbb15-release (Winter, G. et al., 2018)
pointless (Evans, P., 2006)
XIA2 0.5.902-gffa11588-dials-1.14 (Winter, G., 2010)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.745
_diffrn_measurement_device_type  'MD2M - Maatel + Dectris PILATUS 6M'
_diffrn_measurement_method       'ω rotation at various κ'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'ALBA XALOC beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72932
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.745
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            112620
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.745
_diffrn_reflns_theta_full        25.950
_diffrn_reflns_theta_max         33.364
_diffrn_reflns_theta_min         1.143
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.958706658937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CCP4 7.0.078: AIMLESS, version 0.7.4 : 13/12/18
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       block
_exptl_crystal_F_000             3034
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method layering
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.749
_refine_diff_density_min         -2.688
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1709
_refine_ls_number_reflns         35526
_refine_ls_number_restraints     405
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0562
_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)+(0.1240P)²+0.2906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.1800
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28781
_reflns_number_total             35526
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00436d2.cif
_cod_data_source_block           md63
_cod_original_cell_volume        6640.37(8)
_cod_database_code               1566795
_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   0.948
_shelx_estimated_absorpt_t_max   0.965
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
Pr1 Pr 0.29125(2) 0.31122(2) 0.70012(2) 0.03583(6) Uani 1 1 d . . . . .
Er1 Er 0.22701(2) 0.15496(2) 0.52944(2) 0.03571(6) Uani 1 1 d . . . . .
Er2 Er 0.34366(2) 0.45347(2) 0.87621(2) 0.03648(6) Uani 1 1 d . . . . .
O1 O 0.16851(18) 0.05519(15) 0.43242(13) 0.0444(6) Uani 1 1 d . . . . .
O2 O 0.1191(2) -0.06535(16) 0.38585(16) 0.0563(8) Uani 1 1 d . . . . .
O3 O 0.18390(16) 0.19018(14) 0.61972(12) 0.0380(5) Uani 1 1 d . . . . .
O4 O 0.14638(17) 0.29800(14) 0.70854(12) 0.0394(5) Uani 1 1 d . . . . .
O5 O 0.28223(18) 0.20558(15) 0.47027(13) 0.0418(6) Uani 1 1 d . . . . .
O6 O 0.24247(17) 0.28178(13) 0.57713(12) 0.0369(5) Uani 1 1 d . . . . .
O7 O 0.25500(16) 0.43955(14) 0.76898(11) 0.0360(5) Uani 1 1 d . . . . .
O8 O 0.23318(19) 0.52117(16) 0.88304(12) 0.0427(6) Uani 1 1 d . . . . .
O9 O 0.31535(18) 0.06877(15) 0.53335(15) 0.0468(7) Uani 1 1 d . . . . .
O10 O 0.35335(17) 0.20550(15) 0.62295(13) 0.0424(6) Uani 1 1 d . . . . .
O11 O 0.40995(17) 0.40470(14) 0.79996(12) 0.0393(5) Uani 1 1 d . . . . .
O12 O 0.43891(19) 0.54704(15) 0.88615(14) 0.0446(6) Uani 1 1 d . . . . .
O13 O 0.37231(18) 0.52258(16) 0.98526(12) 0.0456(6) Uani 1 1 d . . . . .
O14 O 0.3020(2) 0.55963(19) 1.05658(13) 0.0523(7) Uani 1 1 d . . . . .
O15 O 0.29103(18) 0.33040(14) 0.81993(12) 0.0413(6) Uani 1 1 d . . . . .
O16 O 0.3076(2) 0.20323(17) 0.73602(14) 0.0534(7) Uani 1 1 d . . . . .
O17 O 0.09425(17) 0.18133(15) 0.47590(13) 0.0393(5) Uani 1 1 d D . . . .
H17B H 0.061(3) 0.212(2) 0.490(2) 0.059 Uiso 1 1 d D U . . .
H17C H 0.091(3) 0.176(3) 0.4370(13) 0.059 Uiso 1 1 d D U . . .
O18 O 0.46536(19) 0.40951(16) 0.92954(14) 0.0458(6) Uani 1 1 d D . . . .
H18B H 0.511(2) 0.436(2) 0.9649(17) 0.069 Uiso 1 1 d D U . . .
H18C H 0.479(3) 0.3656(17) 0.911(2) 0.069 Uiso 1 1 d D U . . .
N1 N 0.1367(2) 0.06023(17) 0.53631(16) 0.0397(7) Uani 1 1 d . . . . .
N2 N 0.19622(19) 0.39935(16) 0.64130(13) 0.0354(6) Uani 1 1 d . . . . .
N3 N 0.4684(2) 0.30131(19) 0.72875(15) 0.0415(7) Uani 1 1 d . . . . .
N4 N 0.2742(2) 0.3948(2) 0.92885(15) 0.0434(7) Uani 1 1 d . . . . .
N5 N 0.3838(2) 0.40638(17) 0.66936(15) 0.0393(6) Uani 1 1 d . . . . .
C1 C 0.1386(3) -0.0069(2) 0.4313(2) 0.0471(9) Uani 1 1 d . . . . .
C2 C 0.1231(2) -0.0067(2) 0.49188(19) 0.0424(8) Uani 1 1 d . . . . .
C3 C 0.0926(2) -0.0682(2) 0.5009(2) 0.0476(9) Uani 1 1 d . . . . .
H3A H 0.084339 -0.115498 0.469593 0.057 Uiso 1 1 calc R U . . .
C4 C 0.0743(3) -0.0588(2) 0.5577(2) 0.0494(10) Uani 1 1 d . . . . .
H4A H 0.056983 -0.100219 0.566542 0.059 Uiso 1 1 calc R U . . .
C5 C 0.0817(2) 0.0111(2) 0.6006(2) 0.0448(9) Uani 1 1 d . . . . .
H5A H 0.064755 0.018788 0.637210 0.054 Uiso 1 1 calc R U . . .
C6 C 0.1148(2) 0.0701(2) 0.58847(18) 0.0394(7) Uani 1 1 d . . . . .
C7 C 0.1291(2) 0.1495(2) 0.62873(17) 0.0376(7) Uani 1 1 d . . . . .
C8 C 0.0816(2) 0.1745(2) 0.66896(18) 0.0403(8) Uani 1 1 d . . . . .
H8A H 0.042828 0.140108 0.672673 0.048 Uiso 1 1 calc R U . . .
C9 C 0.0891(2) 0.2498(2) 0.70478(17) 0.0392(7) Uani 1 1 d . . . . .
C10 C 0.0289(2) 0.2746(2) 0.74082(17) 0.0406(8) Uani 1 1 d . . . . .
C11 C 0.0539(3) 0.3414(2) 0.79118(17) 0.0425(8) Uani 1 1 d . . . . .
H11A H 0.107141 0.370611 0.800098 0.051 Uiso 1 1 calc R U . . .
C12 C 0.0023(3) 0.3667(3) 0.82920(18) 0.0473(9) Uani 1 1 d . . . . .
C13 C 0.0281(3) 0.4343(3) 0.8809(2) 0.0514(10) Uani 1 1 d . . . . .
H13A H 0.081655 0.463672 0.890503 0.062 Uiso 1 1 calc R U . . .
C14 C -0.0236(4) 0.4579(3) 0.9172(2) 0.0594(12) Uani 1 1 d . . . . .
H14A H -0.006615 0.504417 0.950653 0.071 Uiso 1 1 calc R U . . .
C15 C -0.1016(3) 0.4140(3) 0.9057(2) 0.0600(12) Uani 1 1 d . . . . .
H15A H -0.136463 0.430729 0.931518 0.072 Uiso 1 1 calc R U . . .
C16 C -0.1268(3) 0.3476(3) 0.8573(2) 0.0546(11) Uani 1 1 d . . . . .
H16A H -0.178388 0.317590 0.850703 0.066 Uiso 1 1 calc R U . . .
C17 C -0.0772(3) 0.3224(3) 0.81659(19) 0.0483(9) Uani 1 1 d . . . . .
C18 C -0.1035(3) 0.2554(3) 0.7630(2) 0.0519(10) Uani 1 1 d . . . . .
H18A H -0.157822 0.226620 0.752389 0.062 Uiso 1 1 calc R U . . .
C19 C -0.0527(3) 0.2320(2) 0.7267(2) 0.0476(9) Uani 1 1 d . . . . .
H19A H -0.071490 0.186806 0.691684 0.057 Uiso 1 1 calc R U . . .
C20 C 0.3508(3) 0.2247(3) 0.3827(2) 0.0499(9) Uani 1 1 d . . . . .
H20A H 0.369251 0.189199 0.401968 0.060 Uiso 1 1 calc R U . . .
C21 C 0.3828(3) 0.2318(3) 0.3345(2) 0.0587(12) Uani 1 1 d . . . . .
C22 C 0.4438(5) 0.1890(4) 0.3151(3) 0.0791(18) Uani 1 1 d . . . . .
H22A H 0.463596 0.153441 0.333983 0.095 Uiso 1 1 calc R U . . .
C23 C 0.4743(6) 0.1981(5) 0.2700(4) 0.098(3) Uani 1 1 d . . . . .
H23A H 0.516256 0.169570 0.258354 0.118 Uiso 1 1 calc R U . . .
C24 C 0.4453(6) 0.2483(4) 0.2405(3) 0.092(2) Uani 1 1 d . . . . .
H24A H 0.465808 0.252341 0.207791 0.110 Uiso 1 1 calc R U . . .
C25 C 0.3876(5) 0.2919(4) 0.2580(3) 0.0777(17) Uani 1 1 d . . . . .
H25A H 0.368840 0.326929 0.238275 0.093 Uiso 1 1 calc R U . . .
C26 C 0.3557(4) 0.2845(3) 0.3063(2) 0.0578(11) Uani 1 1 d . . . . .
C27 C 0.2946(4) 0.3274(3) 0.3248(2) 0.0620(13) Uani 1 1 d . . . . .
H27A H 0.273976 0.361657 0.304672 0.074 Uiso 1 1 calc R U . . .
C28 C 0.2647(3) 0.3202(2) 0.3714(2) 0.0518(10) Uani 1 1 d . . . . .
H28A H 0.224045 0.350163 0.383366 0.062 Uiso 1 1 calc R U . . .
C29 C 0.2929(3) 0.2694(2) 0.40187(18) 0.0430(8) Uani 1 1 d . . . . .
C30 C 0.2656(2) 0.2615(2) 0.45508(17) 0.0392(7) Uani 1 1 d . . . . .
C31 C 0.2255(2) 0.3180(2) 0.48672(17) 0.0388(7) Uani 1 1 d . . . . .
H31A H 0.203500 0.352284 0.466904 0.047 Uiso 1 1 calc R U . . .
C32 C 0.2175(2) 0.32467(19) 0.54566(16) 0.0363(7) Uani 1 1 d . . . . .
C33 C 0.1800(2) 0.38782(19) 0.57826(16) 0.0349(7) Uani 1 1 d . . . . .
C34 C 0.1308(3) 0.4286(2) 0.54629(17) 0.0436(8) Uani 1 1 d . . . . .
H34A H 0.119739 0.417669 0.501686 0.052 Uiso 1 1 calc R U . . .
C35 C 0.0972(3) 0.4862(3) 0.58031(19) 0.0487(9) Uani 1 1 d . . . . .
H35A H 0.062146 0.514879 0.559436 0.058 Uiso 1 1 calc R U . . .
C36 C 0.1167(3) 0.5004(2) 0.64579(19) 0.0470(9) Uani 1 1 d . . . . .
H36A H 0.097094 0.540497 0.670889 0.056 Uiso 1 1 calc R U . . .
C37 C 0.1648(2) 0.4557(2) 0.67392(16) 0.0376(7) Uani 1 1 d . . . . .
C38 C 0.1917(2) 0.4703(2) 0.74555(16) 0.0373(7) Uani 1 1 d . . . . .
C39 C 0.1486(3) 0.5180(2) 0.77951(17) 0.0443(9) Uani 1 1 d . . . . .
H39A H 0.100810 0.535587 0.756021 0.053 Uiso 1 1 calc R U . . .
C40 C 0.1717(3) 0.5418(2) 0.84694(18) 0.0415(8) Uani 1 1 d . . . . .
C41 C 0.1231(3) 0.5969(2) 0.87848(18) 0.0449(9) Uani 1 1 d . . . . .
C42 C 0.1521(3) 0.6246(2) 0.94722(18) 0.0473(9) Uani 1 1 d . . . . .
H42A H 0.199711 0.607520 0.971450 0.057 Uiso 1 1 calc R U . . .
C43 C 0.1103(3) 0.6762(3) 0.9780(2) 0.0551(11) Uani 1 1 d . . . . .
H43A H 0.131725 0.696373 1.023618 0.066 Uiso 1 1 calc R U . . .
C44 C 0.0370(3) 0.6998(3) 0.9438(2) 0.0500(10) Uani 1 1 d . . . . .
C45 C -0.0068(4) 0.7537(3) 0.9751(3) 0.0657(14) Uani 1 1 d . . . . .
H45A H 0.012849 0.774150 1.020722 0.079 Uiso 1 1 calc R U . . .
C46 C -0.0758(4) 0.7752(4) 0.9399(3) 0.0806(18) Uani 1 1 d . . . . .
H46A H -0.104628 0.810454 0.961437 0.097 Uiso 1 1 calc R U . . .
C47 C -0.1077(4) 0.7469(4) 0.8707(3) 0.0793(18) Uani 1 1 d . . . . .
H47A H -0.155736 0.764210 0.847142 0.095 Uiso 1 1 calc R U . . .
C48 C -0.0680(4) 0.6949(4) 0.8395(3) 0.0725(16) Uani 1 1 d . . . . .
H48A H -0.089406 0.674834 0.793819 0.087 Uiso 1 1 calc R U . . .
C49 C 0.0068(3) 0.6703(3) 0.8756(2) 0.0538(11) Uani 1 1 d . . . . .
C50 C 0.0516(3) 0.6190(3) 0.8442(2) 0.0504(10) Uani 1 1 d . . . . .
H50A H 0.031633 0.599747 0.798520 0.060 Uiso 1 1 calc R U . . .
C51 C 0.3479(3) -0.0703(2) 0.4956(2) 0.0488(9) Uani 1 1 d . . . . .
H51A H 0.290206 -0.059835 0.481974 0.059 Uiso 1 1 calc R U . . .
C52 C 0.3637(3) -0.1424(2) 0.4702(2) 0.0525(10) Uani 1 1 d . . . . .
C53 C 0.2951(4) -0.1996(3) 0.4250(3) 0.0644(13) Uani 1 1 d . . . . .
H53A H 0.237088 -0.189639 0.412024 0.077 Uiso 1 1 calc R U . . .
C54 C 0.3123(4) -0.2685(3) 0.4002(3) 0.0763(17) Uani 1 1 d . . . . .
H54A H 0.266071 -0.306480 0.370474 0.092 Uiso 1 1 calc R U . . .
C55 C 0.3981(4) -0.2838(3) 0.4183(3) 0.0775(18) Uani 1 1 d . . . . .
H55A H 0.409315 -0.331899 0.400259 0.093 Uiso 1 1 calc R U . . .
C56 C 0.4668(4) -0.2293(3) 0.4623(3) 0.0684(15) Uani 1 1 d . . . . .
H56A H 0.524296 -0.240623 0.474280 0.082 Uiso 1 1 calc R U . . .
C57 C 0.4511(3) -0.1570(3) 0.4894(2) 0.0512(10) Uani 1 1 d . . . . .
C58 C 0.5169(3) -0.0994(3) 0.5339(2) 0.0515(10) Uani 1 1 d . . . . .
H58A H 0.575451 -0.108442 0.546154 0.062 Uiso 1 1 calc R U . . .
C59 C 0.4995(3) -0.0307(2) 0.5602(2) 0.0469(9) Uani 1 1 d . . . . .
H59A H 0.545023 0.006442 0.592176 0.056 Uiso 1 1 calc R U . . .
C60 C 0.4131(3) -0.0149(2) 0.5394(2) 0.0420(8) Uani 1 1 d . . . . .
C61 C 0.3904(3) 0.0596(2) 0.5636(2) 0.0451(9) Uani 1 1 d . . . . .
C62 C 0.4487(3) 0.1161(2) 0.6171(2) 0.0488(10) Uani 1 1 d . . . . .
H62A H 0.505291 0.106714 0.636924 0.059 Uiso 1 1 calc R U . . .
C63 C 0.4273(3) 0.1848(2) 0.64214(19) 0.0426(8) Uani 1 1 d . . . . .
C64 C 0.4961(3) 0.2432(2) 0.69553(19) 0.0491(10) Uani 1 1 d . . . . .
C65 C 0.5854(3) 0.2410(3) 0.7057(2) 0.0654(15) Uani 1 1 d . . . . .
H65A H 0.603718 0.200095 0.680491 0.079 Uiso 1 1 calc R U . . .
C66 C 0.6456(3) 0.2985(3) 0.7526(3) 0.0734(18) Uani 1 1 d . . . . .
H66A H 0.706100 0.297800 0.760370 0.088 Uiso 1 1 calc R U . . .
C67 C 0.6172(3) 0.3578(3) 0.7885(2) 0.0584(12) Uani 1 1 d . . . . .
H67A H 0.657625 0.397785 0.821781 0.070 Uiso 1 1 calc R U . . .
C68 C 0.5283(3) 0.3572(2) 0.77475(18) 0.0436(8) Uani 1 1 d . . . . .
C69 C 0.4907(2) 0.4193(2) 0.80819(17) 0.0400(8) Uani 1 1 d . . . . .
C70 C 0.5417(3) 0.4871(2) 0.84246(18) 0.0424(8) Uani 1 1 d . . . . .
H70A H 0.600199 0.492500 0.843693 0.051 Uiso 1 1 calc R U . . .
C71 C 0.5104(3) 0.5499(2) 0.87643(18) 0.0438(8) Uani 1 1 d . . . . .
C72 C 0.5645(3) 0.6234(2) 0.90335(19) 0.0443(8) Uani 1 1 d . . . . .
C73 C 0.6252(3) 0.6418(3) 0.8770(2) 0.0535(10) Uani 1 1 d . . . . .
H73A H 0.633892 0.606242 0.841519 0.064 Uiso 1 1 calc R U . . .
C74 C 0.6715(4) 0.7111(3) 0.9027(3) 0.0626(13) Uani 1 1 d . . . . .
H74A H 0.711042 0.723258 0.883865 0.075 Uiso 1 1 calc R U . . .
C75 C 0.6619(3) 0.7645(3) 0.9562(2) 0.0578(11) Uani 1 1 d . . . . .
C76 C 0.7113(4) 0.8364(3) 0.9850(3) 0.0760(16) Uani 1 1 d . . . . .
H76A H 0.751439 0.849814 0.967148 0.091 Uiso 1 1 calc R U . . .
C77 C 0.7015(4) 0.8855(3) 1.0373(3) 0.0796(17) Uani 1 1 d . . . . .
H77A H 0.734680 0.933022 1.055653 0.095 Uiso 1 1 calc R U . . .
C78 C 0.6420(4) 0.8669(3) 1.0654(2) 0.0660(14) Uani 1 1 d . . . . .
H78A H 0.635864 0.901390 1.102559 0.079 Uiso 1 1 calc R U . . .
C79 C 0.5942(4) 0.7988(3) 1.0379(2) 0.0580(11) Uani 1 1 d . . . . .
H79A H 0.553591 0.786424 1.055792 0.070 Uiso 1 1 calc R U . . .
C80 C 0.6031(3) 0.7461(2) 0.9835(2) 0.0494(9) Uani 1 1 d . . . . .
C81 C 0.5548(3) 0.6754(2) 0.9559(2) 0.0453(8) Uani 1 1 d . . . . .
H81A H 0.514255 0.663106 0.973893 0.054 Uiso 1 1 calc R U . . .
C82 C 0.3168(3) 0.5140(3) 1.01191(17) 0.0466(9) Uani 1 1 d . . . . .
C83 C 0.2661(3) 0.4362(2) 0.98381(18) 0.0464(9) Uani 1 1 d . . . . .
C84 C 0.2170(4) 0.4093(3) 1.0125(2) 0.0595(12) Uani 1 1 d . . . . .
H84A H 0.210693 0.439609 1.051252 0.071 Uiso 1 1 calc R U . . .
C85 C 0.1773(4) 0.3374(3) 0.9834(3) 0.0637(13) Uani 1 1 d . . . . .
H85A H 0.141343 0.318119 1.001380 0.076 Uiso 1 1 calc R U . . .
C86 C 0.1894(4) 0.2934(3) 0.9286(3) 0.0616(12) Uani 1 1 d . . . . .
H86A H 0.164692 0.243187 0.909666 0.074 Uiso 1 1 calc R U . . .
C87 C 0.2387(3) 0.3239(2) 0.9013(2) 0.0473(9) Uani 1 1 d . . . . .
C88 C 0.2583(3) 0.2870(2) 0.84117(19) 0.0449(9) Uani 1 1 d . . . . .
C89 C 0.2445(3) 0.2118(2) 0.8156(2) 0.0513(10) Uani 1 1 d . . . . .
H89A H 0.215104 0.184998 0.832734 0.062 Uiso 1 1 calc R U . . .
C90 C 0.2726(3) 0.1729(2) 0.7645(2) 0.0531(11) Uani 1 1 d . . . . .
C91 C 0.2641(4) 0.0910(3) 0.7443(3) 0.0693(16) Uani 1 1 d . . . . .
C92 C 0.2097(5) 0.0502(3) 0.7637(3) 0.0871(19) Uani 1 1 d . U . . .
H92A H 0.181814 0.076334 0.792131 0.104 Uiso 1 1 calc R U . . .
C93 C 0.1964(6) -0.0244(4) 0.7430(4) 0.100(2) Uani 1 1 d . U . . .
H93A H 0.158360 -0.049240 0.755880 0.120 Uiso 1 1 calc R U . . .
C94 C 0.2376(5) -0.0627(4) 0.7042(4) 0.0931(19) Uani 1 1 d . U . . .
C95 C 0.2274(7) -0.1436(5) 0.6814(5) 0.120(2) Uani 1 1 d . U . . .
H95A H 0.189293 -0.169958 0.693158 0.144 Uiso 1 1 calc R U . . .
C96 C 0.2671(8) -0.1772(5) 0.6476(5) 0.128(3) Uani 1 1 d . U . . .
H96A H 0.259074 -0.229131 0.633178 0.154 Uiso 1 1 calc R U . . .
C97 C 0.3239(8) -0.1400(5) 0.6303(6) 0.137(3) Uani 1 1 d . U . . .
H97A H 0.355123 -0.167208 0.604950 0.164 Uiso 1 1 calc R U . . .
C98 C 0.3367(6) -0.0629(4) 0.6492(4) 0.102(2) Uani 1 1 d . . . . .
H98A H 0.375279 -0.038192 0.636577 0.122 Uiso 1 1 calc R U . . .
C99 C 0.2933(5) -0.0266(4) 0.6848(3) 0.095(3) Uani 1 1 d . . . . .
C100 C 0.3058(4) 0.0550(3) 0.7059(3) 0.0778(18) Uani 1 1 d . . . . .
H10A H 0.342228 0.080520 0.692360 0.093 Uiso 1 1 calc R U . . .
C101 C 0.3940(3) 0.4798(2) 0.69883(19) 0.0433(8) Uani 1 1 d . . . . .
H10B H 0.370117 0.498153 0.731933 0.052 Uiso 1 1 calc R U . . .
C102 C 0.4372(3) 0.5294(2) 0.6832(2) 0.0508(10) Uani 1 1 d . . . . .
H10C H 0.443226 0.580433 0.705349 0.061 Uiso 1 1 calc R U . . .
C103 C 0.4713(3) 0.5037(3) 0.6353(3) 0.0570(11) Uani 1 1 d . . . . .
H10D H 0.501899 0.536639 0.624081 0.068 Uiso 1 1 calc R U . . .
C104 C 0.4603(3) 0.4277(3) 0.6028(2) 0.0521(10) Uani 1 1 d . . . . .
H10E H 0.481650 0.408025 0.568502 0.063 Uiso 1 1 calc R U . . .
C105 C 0.4169(3) 0.3824(2) 0.62312(19) 0.0440(8) Uani 1 1 d . . . . .
H10F H 0.410796 0.331011 0.602360 0.053 Uiso 1 1 calc R U . . .
O19 O 0.0323(3) 0.4052(3) 0.30800(17) 0.0892(15) Uani 1 1 d . . . . .
O20 O 0.1291(3) 0.4407(2) 0.40418(17) 0.0682(10) Uani 1 1 d . . . . .
O21 O 0.0053(3) 0.3794(2) 0.38443(19) 0.0702(10) Uani 1 1 d . . . . .
N6 N 0.0560(3) 0.4077(3) 0.36529(19) 0.0581(10) Uani 1 1 d . . . . .
N1S N -0.0158(2) 0.2741(2) 0.5116(2) 0.0580(10) Uani 1 1 d . . . . .
C1S C -0.0160(4) 0.2916(3) 0.5701(3) 0.0702(15) Uani 1 1 d . . . . .
H1SA H 0.018905 0.268706 0.597293 0.084 Uiso 1 1 calc R U . . .
C2S C -0.0637(5) 0.3412(4) 0.5942(3) 0.090(2) Uani 1 1 d . . . . .
H2SA H -0.063509 0.351270 0.636762 0.107 Uiso 1 1 calc R U . . .
C3S C -0.1123(6) 0.3765(4) 0.5560(4) 0.096(2) Uani 1 1 d . . . . .
H3SA H -0.144920 0.412516 0.571994 0.115 Uiso 1 1 calc R U . . .
C4S C -0.1123(5) 0.3584(5) 0.4948(4) 0.092(2) Uani 1 1 d . . . . .
H4SA H -0.145582 0.381182 0.466837 0.110 Uiso 1 1 calc R U . . .
C5S C -0.0629(4) 0.3058(4) 0.4738(3) 0.0750(17) Uani 1 1 d . . . . .
H5SA H -0.063245 0.292632 0.430907 0.090 Uiso 1 1 calc R U . . .
N2S N 0.0545(3) 0.1535(3) 0.3485(2) 0.0735(14) Uani 1 1 d . . . . .
C6S C 0.0393(4) 0.2127(4) 0.3318(3) 0.0753(17) Uani 1 1 d . . . . .
H6SA H 0.029457 0.254506 0.361974 0.090 Uiso 1 1 calc R U . . .
C7S C 0.0372(7) 0.2168(6) 0.2735(4) 0.122(4) Uani 1 1 d . . . . .
H7SA H 0.029784 0.260730 0.264455 0.147 Uiso 1 1 calc R U . . .
C8S C 0.0461(9) 0.1552(7) 0.2298(5) 0.153(4) Uani 1 1 d . U . . .
H8SA H 0.046718 0.155230 0.189315 0.184 Uiso 1 1 calc R U . . .
C9S C 0.0548(9) 0.0890(7) 0.2457(5) 0.141(4) Uani 1 1 d . U . . .
H9SA H 0.053331 0.043392 0.214324 0.169 Uiso 1 1 calc R U . . .
C10S C 0.0649(5) 0.0947(4) 0.3065(3) 0.099(3) Uani 1 1 d . . . . .
H10G H 0.080267 0.054197 0.319526 0.119 Uiso 1 1 calc R U . . .
N3S N 0.5361(3) 0.2845(2) 0.8921(2) 0.0559(9) Uani 1 1 d . . . . .
C11S C 0.5020(3) 0.2187(3) 0.8458(2) 0.0617(12) Uani 1 1 d . . . . .
H11B H 0.453997 0.216469 0.809177 0.074 Uiso 1 1 calc R U . . .
C12S C 0.5324(4) 0.1542(3) 0.8482(3) 0.0657(13) Uani 1 1 d . . . . .
H12A H 0.505005 0.108872 0.814701 0.079 Uiso 1 1 calc R U . . .
C13S C 0.6035(4) 0.1572(3) 0.9004(3) 0.0777(16) Uani 1 1 d . . . . .
H13B H 0.625974 0.113940 0.903968 0.093 Uiso 1 1 calc R U . . .
C14S C 0.6418(4) 0.2254(4) 0.9481(3) 0.0806(18) Uani 1 1 d . . . . .
H14B H 0.691610 0.229526 0.984159 0.097 Uiso 1 1 calc R U . . .
C15S C 0.6063(3) 0.2863(3) 0.9418(3) 0.0637(13) Uani 1 1 d . . . . .
H15B H 0.632834 0.332362 0.974437 0.076 Uiso 1 1 calc R U . . .
N4S N 0.6963(2) 0.4805(2) 0.68253(13) 0.0812(15) Uani 1 1 d G . . . .
C16S C 0.7839(3) 0.4837(3) 0.6890(2) 0.101(3) Uani 1 1 d G . . . .
H16B H 0.800556 0.474494 0.652117 0.121 Uiso 1 1 calc R U . . .
C17S C 0.84706(19) 0.5005(3) 0.7494(3) 0.115(3) Uani 1 1 d G . . . .
H17A H 0.906918 0.502690 0.753784 0.138 Uiso 1 1 calc R U . . .
C18S C 0.8227(2) 0.5140(3) 0.80332(19) 0.118(3) Uani 1 1 d G . . . .
H18D H 0.865836 0.525405 0.844593 0.141 Uiso 1 1 calc R U . . .
C19S C 0.7351(3) 0.5107(3) 0.79687(14) 0.0712(15) Uani 1 1 d G . . . .
H19B H 0.718391 0.519926 0.833735 0.085 Uiso 1 1 calc R U . . .
C20S C 0.67189(19) 0.4940(2) 0.73648(16) 0.0730(15) Uani 1 1 d G . . . .
H20B H 0.612028 0.491731 0.732068 0.088 Uiso 1 1 calc R U . . .
N5S N 0.2678(4) 0.0102(5) 0.3246(3) 0.119(3) Uani 1 1 d . . . . .
C21S C 0.2708(4) -0.0581(5) 0.3270(4) 0.089(2) Uani 1 1 d . . . . .
H21A H 0.248020 -0.070168 0.355845 0.107 Uiso 1 1 calc R U . . .
C22S C 0.3019(4) -0.1067(4) 0.2932(4) 0.0817(19) Uani 1 1 d . . . . .
H22B H 0.302824 -0.153813 0.296719 0.098 Uiso 1 1 calc R U . . .
C23S C 0.3333(5) -0.0903(5) 0.2528(4) 0.095(2) Uani 1 1 d . . . . .
H23B H 0.356133 -0.127713 0.227683 0.114 Uiso 1 1 calc R U . . .
C24S C 0.3359(5) -0.0239(5) 0.2438(3) 0.092(2) Uani 1 1 d . . . . .
H24B H 0.361138 -0.014826 0.214932 0.110 Uiso 1 1 calc R U . . .
C25S C 0.2994(6) 0.0284(5) 0.2795(4) 0.103(2) Uani 1 1 d . . . . .
H25B H 0.295397 0.074760 0.274523 0.124 Uiso 1 1 calc R U . . .
N6S N 0.2991(4) 0.5426(4) 0.5244(3) 0.0986(16) Uani 1 1 d . U . . .
C26S C 0.3234(5) 0.6073(5) 0.5745(4) 0.0986(19) Uani 1 1 d . U . . .
H26A H 0.292689 0.620601 0.603791 0.118 Uiso 1 1 calc R U . . .
C27S C 0.3953(7) 0.6531(5) 0.5809(4) 0.110(2) Uani 1 1 d . U . . .
H27B H 0.413659 0.699682 0.614237 0.132 Uiso 1 1 calc R U . . .
C28S C 0.4383(7) 0.6314(5) 0.5402(4) 0.118(2) Uani 1 1 d . U . . .
H28B H 0.488868 0.662329 0.546438 0.142 Uiso 1 1 calc R U . . .
C29S C 0.4139(6) 0.5693(5) 0.4919(4) 0.115(2) Uani 1 1 d . U . . .
H29A H 0.445505 0.555781 0.463210 0.139 Uiso 1 1 calc R U . . .
C30S C 0.3441(5) 0.5256(5) 0.4840(4) 0.102(2) Uani 1 1 d . U . . .
H30A H 0.325357 0.480830 0.448497 0.123 Uiso 1 1 calc R U . . .
N7S N 0.3308(4) 0.6914(4) 0.8524(3) 0.141(2) Uani 1 1 d G U . . .
C31S C 0.2493(4) 0.7131(4) 0.8452(3) 0.135(2) Uani 1 1 d G U . . .
H31B H 0.231440 0.731027 0.881485 0.162 Uiso 1 1 calc R U . . .
C32S C 0.1938(3) 0.7085(4) 0.7848(4) 0.139(3) Uani 1 1 d G U . . .
H32A H 0.138103 0.723262 0.779850 0.167 Uiso 1 1 calc R U . . .
C33S C 0.2199(4) 0.6822(4) 0.7316(3) 0.144(3) Uani 1 1 d G U . . .
H33A H 0.181983 0.679031 0.690355 0.173 Uiso 1 1 calc R U . . .
C34S C 0.3014(5) 0.6605(4) 0.7388(3) 0.145(3) Uani 1 1 d G U . . .
H34B H 0.319200 0.642565 0.702494 0.174 Uiso 1 1 calc R U . . .
C35S C 0.3568(3) 0.6651(4) 0.7992(4) 0.139(3) Uani 1 1 d G U . . .
H35B H 0.412539 0.650329 0.804128 0.167 Uiso 1 1 calc R U . . .
N8S N 0.0785(4) 0.1014(4) 0.8559(4) 0.161(3) Uani 1 1 d G U . . .
C36S C 0.0103(6) 0.1118(5) 0.8077(4) 0.188(3) Uani 1 1 d G U . . .
H36B H 0.021702 0.125771 0.775231 0.226 Uiso 1 1 calc R U . . .
C37S C -0.0746(5) 0.1017(5) 0.8069(4) 0.208(4) Uani 1 1 d G U . . .
H37A H -0.121272 0.108859 0.773935 0.249 Uiso 1 1 calc R U . . .
C38S C -0.0913(3) 0.0813(5) 0.8544(5) 0.184(4) Uani 1 1 d G U . . .
H38A H -0.149361 0.074420 0.853824 0.221 Uiso 1 1 calc R U . . .
C39S C -0.0231(5) 0.0709(4) 0.9026(4) 0.163(3) Uani 1 1 d G U . . .
H39B H -0.034477 0.056892 0.935010 0.196 Uiso 1 1 calc R U . . .
C40S C 0.0619(4) 0.0809(4) 0.9033(3) 0.136(3) Uani 1 1 d G U . . .
H40A H 0.108497 0.073804 0.936306 0.163 Uiso 1 1 calc R U . . .
N9S N 0.6111(6) 0.0823(7) 0.1618(6) 0.129(3) Uani 0.556(7) 1 d G U P A 1
C41S C 0.5576(8) 0.0335(6) 0.1716(5) 0.122(3) Uani 0.556(7) 1 d G U P A 1
H41A H 0.582564 0.004536 0.196467 0.147 Uiso 0.556(7) 1 calc R U P A 1
C42S C 0.4676(7) 0.0271(6) 0.1451(6) 0.122(3) Uani 0.556(7) 1 d G U P A 1
H42B H 0.431035 -0.006279 0.151828 0.147 Uiso 0.556(7) 1 calc R U P A 1
C43S C 0.4311(6) 0.0695(7) 0.1088(6) 0.132(4) Uani 0.556(7) 1 d G U P A 1
H43B H 0.369535 0.065083 0.090643 0.159 Uiso 0.556(7) 1 calc R U P A 1
C44S C 0.4845(9) 0.1183(7) 0.0989(6) 0.133(4) Uani 0.556(7) 1 d G U P A 1
H44A H 0.459564 0.147261 0.074096 0.160 Uiso 0.556(7) 1 calc R U P A 1
C45S C 0.5745(8) 0.1247(7) 0.1255(6) 0.135(3) Uani 0.556(7) 1 d G U P A 1
H45B H 0.611094 0.158078 0.118735 0.162 Uiso 0.556(7) 1 calc R U P A 1
N10S N 0.5352(10) 0.0093(7) 0.1277(8) 0.132(4) Uani 0.444(7) 1 d G U P A 2
C46S C 0.4980(11) -0.0041(7) 0.0622(7) 0.136(5) Uani 0.444(7) 1 d G U P A 2
H46B H 0.472050 -0.052277 0.033443 0.163 Uiso 0.444(7) 1 calc R U P A 2
C47S C 0.4986(11) 0.0529(9) 0.0388(6) 0.134(4) Uani 0.444(7) 1 d G U P A 2
H47B H 0.473161 0.043733 -0.005946 0.160 Uiso 0.444(7) 1 calc R U P A 2
C48S C 0.5365(11) 0.1233(8) 0.0809(8) 0.132(4) Uani 0.444(7) 1 d G U P A 2
H48B H 0.536981 0.162322 0.064957 0.158 Uiso 0.444(7) 1 calc R U P A 2
C49S C 0.5738(12) 0.1368(7) 0.1465(7) 0.126(4) Uani 0.444(7) 1 d G U P A 2
H49A H 0.599691 0.184902 0.175250 0.151 Uiso 0.444(7) 1 calc R U P A 2
C50S C 0.5731(11) 0.0797(9) 0.1699(6) 0.125(4) Uani 0.444(7) 1 d G U P A 2
H50B H 0.598582 0.088892 0.214641 0.150 Uiso 0.444(7) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'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 0.0066 0.0035
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
O O 0.0115 0.0065
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Er Er -0.2109 5.1994
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Pr Pr -0.1431 2.9679
'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
O4 Pr1 O16 83.39(11) . . ?
O4 Pr1 O6 97.96(8) . . ?
O16 Pr1 O6 115.69(9) . . ?
O4 Pr1 O11 115.56(8) . . ?
O16 Pr1 O11 97.62(9) . . ?
O6 Pr1 O11 135.29(8) . . ?
O4 Pr1 O3 63.57(8) . . ?
O16 Pr1 O3 64.85(9) . . ?
O6 Pr1 O3 59.42(8) . . ?
O11 Pr1 O3 162.43(9) . . ?
O4 Pr1 O15 65.11(8) . . ?
O16 Pr1 O15 62.61(9) . . ?
O6 Pr1 O15 162.95(9) . . ?
O11 Pr1 O15 59.43(8) . . ?
O3 Pr1 O15 108.20(8) . . ?
O4 Pr1 O7 67.88(8) . . ?
O16 Pr1 O7 123.32(9) . . ?
O6 Pr1 O7 115.90(8) . . ?
O11 Pr1 O7 58.41(8) . . ?
O3 Pr1 O7 129.25(8) . . ?
O15 Pr1 O7 61.11(8) . . ?
O4 Pr1 O10 124.86(8) . . ?
O16 Pr1 O10 69.21(10) . . ?
O6 Pr1 O10 57.91(8) . . ?
O11 Pr1 O10 114.83(8) . . ?
O3 Pr1 O10 61.57(8) . . ?
O15 Pr1 O10 129.21(9) . . ?
O7 Pr1 O10 165.02(9) . . ?
O4 Pr1 N5 135.79(9) . . ?
O16 Pr1 N5 140.78(11) . . ?
O6 Pr1 N5 68.23(8) . . ?
O11 Pr1 N5 67.12(9) . . ?
O3 Pr1 N5 126.92(9) . . ?
O15 Pr1 N5 124.84(8) . . ?
O7 Pr1 N5 80.64(9) . . ?
O10 Pr1 N5 84.39(9) . . ?
O4 Pr1 N2 73.22(9) . . ?
O16 Pr1 N2 153.77(10) . . ?
O6 Pr1 N2 57.86(8) . . ?
O11 Pr1 N2 103.01(8) . . ?
O3 Pr1 N2 93.57(8) . . ?
O15 Pr1 N2 115.27(9) . . ?
O7 Pr1 N2 58.22(8) . . ?
O10 Pr1 N2 114.96(8) . . ?
N5 Pr1 N2 63.84(9) . . ?
O4 Pr1 N3 156.89(10) . . ?
O16 Pr1 N3 76.29(11) . . ?
O6 Pr1 N3 100.67(9) . . ?
O11 Pr1 N3 57.60(9) . . ?
O3 Pr1 N3 115.55(9) . . ?
O15 Pr1 N3 95.36(9) . . ?
O7 Pr1 N3 114.83(9) . . ?
O10 Pr1 N3 57.27(8) . . ?
N5 Pr1 N3 64.96(10) . . ?
N2 Pr1 N3 128.76(10) . . ?
O4 Pr1 Er1 94.91(6) . . ?
O16 Pr1 Er1 81.37(7) . . ?
O6 Pr1 Er1 34.32(6) . . ?
O11 Pr1 Er1 149.28(6) . . ?
O3 Pr1 Er1 34.77(6) . . ?
O15 Pr1 Er1 139.71(6) . . ?
O7 Pr1 Er1 145.59(5) . . ?
O10 Pr1 Er1 36.09(5) . . ?
N5 Pr1 Er1 94.26(6) . . ?
N2 Pr1 Er1 88.85(6) . . ?
N3 Pr1 Er1 92.83(6) . . ?
O9 Er1 O5 97.18(11) . . ?
O9 Er1 O17 146.11(10) . . ?
O5 Er1 O17 85.96(10) . . ?
O9 Er1 O6 136.00(9) . . ?
O5 Er1 O6 72.93(9) . . ?
O17 Er1 O6 77.23(9) . . ?
O9 Er1 O3 110.87(11) . . ?
O5 Er1 O3 140.34(9) . . ?
O17 Er1 O3 85.72(10) . . ?
O6 Er1 O3 67.40(9) . . ?
O9 Er1 O1 72.23(10) . . ?
O5 Er1 O1 84.35(10) . . ?
O17 Er1 O1 74.54(10) . . ?
O6 Er1 O1 144.75(10) . . ?
O3 Er1 O1 129.98(9) . . ?
O9 Er1 O10 71.59(9) . . ?
O5 Er1 O10 92.81(10) . . ?
O17 Er1 O10 142.17(9) . . ?
O6 Er1 O10 66.39(9) . . ?
O3 Er1 O10 71.38(9) . . ?
O1 Er1 O10 143.04(9) . . ?
O9 Er1 N1 78.23(11) . . ?
O5 Er1 N1 150.80(10) . . ?
O17 Er1 N1 82.79(10) . . ?
O6 Er1 N1 129.75(10) . . ?
O3 Er1 N1 65.50(10) . . ?
O1 Er1 N1 66.71(11) . . ?
O10 Er1 N1 112.41(11) . . ?
O9 Er1 Pr1 110.43(7) . . ?
O5 Er1 Pr1 104.53(6) . . ?
O17 Er1 Pr1 101.24(7) . . ?
O6 Er1 Pr1 38.73(6) . . ?
O3 Er1 Pr1 40.10(6) . . ?
O1 Er1 Pr1 170.04(7) . . ?
O10 Er1 Pr1 42.61(6) . . ?
N1 Er1 Pr1 104.05(8) . . ?
O12 Er2 O8 95.08(11) . . ?
O12 Er2 O15 143.12(10) . . ?
O8 Er2 O15 111.79(10) . . ?
O12 Er2 O11 74.35(10) . . ?
O8 Er2 O11 136.41(9) . . ?
O15 Er2 O11 68.77(10) . . ?
O12 Er2 O18 86.55(11) . . ?
O8 Er2 O18 147.97(10) . . ?
O15 Er2 O18 83.51(10) . . ?
O11 Er2 O18 74.81(10) . . ?
O12 Er2 O13 81.32(10) . . ?
O8 Er2 O13 71.79(10) . . ?
O15 Er2 O13 130.00(10) . . ?
O11 Er2 O13 143.42(9) . . ?
O18 Er2 O13 76.88(10) . . ?
O12 Er2 O7 94.31(10) . . ?
O8 Er2 O7 72.62(9) . . ?
O15 Er2 O7 71.63(9) . . ?
O11 Er2 O7 66.38(9) . . ?
O18 Er2 O7 139.27(9) . . ?
O13 Er2 O7 143.57(10) . . ?
O12 Er2 N4 147.42(11) . . ?
O8 Er2 N4 79.45(12) . . ?
O15 Er2 N4 65.63(11) . . ?
O11 Er2 N4 130.61(11) . . ?
O18 Er2 N4 82.13(12) . . ?
O13 Er2 N4 66.40(11) . . ?
O7 Er2 N4 114.04(10) . . ?
O12 Er2 Pr1 105.91(7) . . ?
O8 Er2 Pr1 111.52(6) . . ?
O15 Er2 Pr1 41.56(7) . . ?
O11 Er2 Pr1 38.77(6) . . ?
O18 Er2 Pr1 98.62(7) . . ?
O13 Er2 Pr1 171.40(8) . . ?
O7 Er2 Pr1 42.08(6) . . ?
N4 Er2 Pr1 105.95(8) . . ?
C1 O1 Er1 121.1(3) . . ?
C7 O3 Er1 123.6(2) . . ?
C7 O3 Pr1 130.2(2) . . ?
Er1 O3 Pr1 105.13(10) . . ?
C9 O4 Pr1 140.7(3) . . ?
C30 O5 Er1 130.1(2) . . ?
C32 O6 Er1 123.8(2) . . ?
C32 O6 Pr1 128.4(2) . . ?
Er1 O6 Pr1 106.95(10) . . ?
C38 O7 Er2 133.5(2) . . ?
C38 O7 Pr1 123.2(2) . . ?
Er2 O7 Pr1 101.69(9) . . ?
C40 O8 Er2 139.3(2) . . ?
C61 O9 Er1 142.2(3) . . ?
C63 O10 Er1 133.3(2) . . ?
C63 O10 Pr1 124.2(2) . . ?
Er1 O10 Pr1 101.30(9) . . ?
C69 O11 Er2 125.7(2) . . ?
C69 O11 Pr1 127.4(2) . . ?
Er2 O11 Pr1 106.82(10) . . ?
C71 O12 Er2 133.0(3) . . ?
C82 O13 Er2 119.5(2) . . ?
C88 O15 Er2 125.0(2) . . ?
C88 O15 Pr1 130.4(2) . . ?
Er2 O15 Pr1 103.88(10) . . ?
C90 O16 Pr1 137.4(3) . . ?
Er1 O17 H17B 131(3) . . ?
Er1 O17 H17C 109(3) . . ?
H17B O17 H17C 113(4) . . ?
Er2 O18 H18B 127(3) . . ?
Er2 O18 H18C 122(3) . . ?
H18B O18 H18C 109(4) . . ?
C6 N1 C2 120.5(4) . . ?
C6 N1 Er1 121.1(2) . . ?
C2 N1 Er1 117.3(3) . . ?
C37 N2 C33 117.1(3) . . ?
C37 N2 Pr1 121.7(2) . . ?
C33 N2 Pr1 121.1(2) . . ?
C64 N3 C68 118.4(3) . . ?
C64 N3 Pr1 121.4(2) . . ?
C68 N3 Pr1 120.1(3) . . ?
C83 N4 C87 120.7(4) . . ?
C83 N4 Er2 117.9(3) . . ?
C87 N4 Er2 121.2(3) . . ?
C105 N5 C101 117.1(4) . . ?
C105 N5 Pr1 121.3(3) . . ?
C101 N5 Pr1 121.6(3) . . ?
O2 C1 O1 126.7(4) . . ?
O2 C1 C2 117.6(4) . . ?
O1 C1 C2 115.6(3) . . ?
N1 C2 C3 121.4(4) . . ?
N1 C2 C1 113.8(4) . . ?
C3 C2 C1 124.6(4) . . ?
C2 C3 C4 118.3(4) . . ?
C2 C3 H3A 120.8 . . ?
C4 C3 H3A 120.8 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 118.2(4) . . ?
C4 C5 H5A 120.9 . . ?
C6 C5 H5A 120.9 . . ?
N1 C6 C5 121.6(4) . . ?
N1 C6 C7 111.5(3) . . ?
C5 C6 C7 126.9(4) . . ?
O3 C7 C8 125.1(3) . . ?
O3 C7 C6 114.6(3) . . ?
C8 C7 C6 120.3(3) . . ?
C7 C8 C9 122.1(4) . . ?
C7 C8 H8A 118.9 . . ?
C9 C8 H8A 118.9 . . ?
O4 C9 C8 122.8(4) . . ?
O4 C9 C10 117.4(3) . . ?
C8 C9 C10 119.8(3) . . ?
C11 C10 C19 118.6(4) . . ?
C11 C10 C9 118.5(3) . . ?
C19 C10 C9 122.9(3) . . ?
C10 C11 C12 121.6(4) . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 H11A 119.2 . . ?
C11 C12 C13 121.6(4) . . ?
C11 C12 C17 119.4(4) . . ?
C13 C12 C17 119.0(4) . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C13 C14 C15 120.9(4) . . ?
C13 C14 H14A 119.6 . . ?
C15 C14 H14A 119.6 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15 C16 C17 121.1(4) . . ?
C15 C16 H16A 119.4 . . ?
C17 C16 H16A 119.4 . . ?
C16 C17 C18 123.3(4) . . ?
C16 C17 C12 118.6(4) . . ?
C18 C17 C12 118.1(4) . . ?
C19 C18 C17 121.5(4) . . ?
C19 C18 H18A 119.3 . . ?
C17 C18 H18A 119.3 . . ?
C18 C19 C10 120.6(4) . . ?
C18 C19 H19A 119.7 . . ?
C10 C19 H19A 119.7 . . ?
C29 C20 C21 120.5(5) . . ?
C29 C20 H20A 119.8 . . ?
C21 C20 H20A 119.8 . . ?
C26 C21 C22 118.2(5) . . ?
C26 C21 C20 119.6(4) . . ?
C22 C21 C20 122.1(6) . . ?
C23 C22 C21 120.7(7) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C22 C23 C24 121.1(6) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C25 C24 C23 120.7(6) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C24 C25 C26 119.3(6) . . ?
C24 C25 H25A 120.3 . . ?
C26 C25 H25A 120.3 . . ?
C21 C26 C27 118.9(4) . . ?
C21 C26 C25 119.9(5) . . ?
C27 C26 C25 121.2(5) . . ?
C28 C27 C26 120.9(5) . . ?
C28 C27 H27A 119.5 . . ?
C26 C27 H27A 119.5 . . ?
C27 C28 C29 121.3(4) . . ?
C27 C28 H28A 119.3 . . ?
C29 C28 H28A 119.3 . . ?
C20 C29 C28 118.7(4) . . ?
C20 C29 C30 117.6(4) . . ?
C28 C29 C30 123.7(4) . . ?
O5 C30 C31 124.3(4) . . ?
O5 C30 C29 117.3(3) . . ?
C31 C30 C29 118.4(4) . . ?
C32 C31 C30 122.1(4) . . ?
C32 C31 H31A 118.9 . . ?
C30 C31 H31A 118.9 . . ?
O6 C32 C31 125.6(3) . . ?
O6 C32 C33 114.8(3) . . ?
C31 C32 C33 119.5(3) . . ?
N2 C33 C34 123.4(3) . . ?
N2 C33 C32 113.8(3) . . ?
C34 C33 C32 122.8(3) . . ?
C33 C34 C35 119.1(3) . . ?
C33 C34 H34A 120.5 . . ?
C35 C34 H34A 120.5 . . ?
C36 C35 C34 117.9(4) . . ?
C36 C35 H35A 121.0 . . ?
C34 C35 H35A 121.0 . . ?
C37 C36 C35 119.4(4) . . ?
C37 C36 H36A 120.3 . . ?
C35 C36 H36A 120.3 . . ?
N2 C37 C36 123.1(3) . . ?
N2 C37 C38 114.8(3) . . ?
C36 C37 C38 122.0(3) . . ?
O7 C38 C39 126.5(3) . . ?
O7 C38 C37 116.1(3) . . ?
C39 C38 C37 117.3(3) . . ?
C38 C39 C40 123.7(4) . . ?
C38 C39 H39A 118.1 . . ?
C40 C39 H39A 118.1 . . ?
O8 C40 C39 123.7(4) . . ?
O8 C40 C41 117.6(3) . . ?
C39 C40 C41 118.7(4) . . ?
C50 C41 C42 119.6(4) . . ?
C50 C41 C40 122.6(4) . . ?
C42 C41 C40 117.7(4) . . ?
C43 C42 C41 119.5(4) . . ?
C43 C42 H42A 120.3 . . ?
C41 C42 H42A 120.3 . . ?
C42 C43 C44 121.8(4) . . ?
C42 C43 H43A 119.1 . . ?
C44 C43 H43A 119.1 . . ?
C43 C44 C49 118.5(4) . . ?
C43 C44 C45 122.4(4) . . ?
C49 C44 C45 119.1(5) . . ?
C46 C45 C44 119.8(5) . . ?
C46 C45 H45A 120.1 . . ?
C44 C45 H45A 120.1 . . ?
C45 C46 C47 122.5(5) . . ?
C45 C46 H46A 118.7 . . ?
C47 C46 H46A 118.7 . . ?
C48 C47 C46 119.1(6) . . ?
C48 C47 H47A 120.5 . . ?
C46 C47 H47A 120.5 . . ?
C47 C48 C49 120.2(5) . . ?
C47 C48 H48A 119.9 . . ?
C49 C48 H48A 119.9 . . ?
C50 C49 C44 119.6(4) . . ?
C50 C49 C48 121.1(4) . . ?
C44 C49 C48 119.2(4) . . ?
C41 C50 C49 121.0(4) . . ?
C41 C50 H50A 119.5 . . ?
C49 C50 H50A 119.5 . . ?
C60 C51 C52 122.2(4) . . ?
C60 C51 H51A 118.9 . . ?
C52 C51 H51A 118.9 . . ?
C51 C52 C53 121.6(4) . . ?
C51 C52 C57 118.5(4) . . ?
C53 C52 C57 119.9(4) . . ?
C54 C53 C52 120.5(5) . . ?
C54 C53 H53A 119.8 . . ?
C52 C53 H53A 119.8 . . ?
C53 C54 C55 120.3(5) . . ?
C53 C54 H54A 119.8 . . ?
C55 C54 H54A 119.8 . . ?
C56 C55 C54 120.9(5) . . ?
C56 C55 H55A 119.5 . . ?
C54 C55 H55A 119.5 . . ?
C55 C56 C57 120.2(5) . . ?
C55 C56 H56A 119.9 . . ?
C57 C56 H56A 119.9 . . ?
C58 C57 C56 123.4(4) . . ?
C58 C57 C52 118.4(4) . . ?
C56 C57 C52 118.1(4) . . ?
C59 C58 C57 122.1(4) . . ?
C59 C58 H58A 119.0 . . ?
C57 C58 H58A 119.0 . . ?
C58 C59 C60 119.8(4) . . ?
C58 C59 H59A 120.1 . . ?
C60 C59 H59A 120.1 . . ?
C51 C60 C59 118.9(4) . . ?
C51 C60 C61 118.4(4) . . ?
C59 C60 C61 122.7(4) . . ?
O9 C61 C62 122.2(4) . . ?
O9 C61 C60 115.8(3) . . ?
C62 C61 C60 122.0(4) . . ?
C63 C62 C61 122.9(4) . . ?
C63 C62 H62A 118.5 . . ?
C61 C62 H62A 118.5 . . ?
O10 C63 C62 126.6(4) . . ?
O10 C63 C64 114.4(3) . . ?
C62 C63 C64 119.0(3) . . ?
N3 C64 C65 121.6(4) . . ?
N3 C64 C63 116.5(3) . . ?
C65 C64 C63 121.6(4) . . ?
C66 C65 C64 119.2(4) . . ?
C66 C65 H65A 120.4 . . ?
C64 C65 H65A 120.4 . . ?
C65 C66 C67 119.3(4) . . ?
C65 C66 H66A 120.4 . . ?
C67 C66 H66A 120.4 . . ?
C66 C67 C68 118.4(4) . . ?
C66 C67 H67A 120.8 . . ?
C68 C67 H67A 120.8 . . ?
N3 C68 C67 123.1(4) . . ?
N3 C68 C69 114.1(3) . . ?
C67 C68 C69 122.8(4) . . ?
O11 C69 C70 125.3(4) . . ?
O11 C69 C68 114.9(3) . . ?
C70 C69 C68 119.7(4) . . ?
C69 C70 C71 123.1(4) . . ?
C69 C70 H70A 118.4 . . ?
C71 C70 H70A 118.4 . . ?
O12 C71 C70 124.0(4) . . ?
O12 C71 C72 116.3(4) . . ?
C70 C71 C72 119.6(4) . . ?
C81 C72 C73 118.9(4) . . ?
C81 C72 C71 118.7(4) . . ?
C73 C72 C71 122.4(4) . . ?
C74 C73 C72 119.9(4) . . ?
C74 C73 H73A 120.1 . . ?
C72 C73 H73A 120.1 . . ?
C73 C74 C75 121.6(5) . . ?
C73 C74 H74A 119.2 . . ?
C75 C74 H74A 119.2 . . ?
C80 C75 C74 118.9(4) . . ?
C80 C75 C76 118.5(5) . . ?
C74 C75 C76 122.6(5) . . ?
C77 C76 C75 120.7(6) . . ?
C77 C76 H76A 119.7 . . ?
C75 C76 H76A 119.7 . . ?
C76 C77 C78 121.0(5) . . ?
C76 C77 H77A 119.5 . . ?
C78 C77 H77A 119.5 . . ?
C79 C78 C77 118.6(5) . . ?
C79 C78 H78A 120.7 . . ?
C77 C78 H78A 120.7 . . ?
C78 C79 C80 121.9(5) . . ?
C78 C79 H79A 119.0 . . ?
C80 C79 H79A 119.0 . . ?
C75 C80 C81 119.0(4) . . ?
C75 C80 C79 119.3(4) . . ?
C81 C80 C79 121.8(4) . . ?
C72 C81 C80 121.8(4) . . ?
C72 C81 H81A 119.1 . . ?
C80 C81 H81A 119.1 . . ?
O14 C82 O13 127.8(4) . . ?
O14 C82 C83 118.6(4) . . ?
O13 C82 C83 113.5(4) . . ?
N4 C83 C84 121.6(4) . . ?
N4 C83 C82 114.3(4) . . ?
C84 C83 C82 124.1(4) . . ?
C85 C84 C83 118.3(5) . . ?
C85 C84 H84A 120.8 . . ?
C83 C84 H84A 120.8 . . ?
C86 C85 C84 120.2(5) . . ?
C86 C85 H85A 119.9 . . ?
C84 C85 H85A 119.9 . . ?
C85 C86 C87 118.9(5) . . ?
C85 C86 H86A 120.6 . . ?
C87 C86 H86A 120.6 . . ?
N4 C87 C86 120.1(4) . . ?
N4 C87 C88 112.0(4) . . ?
C86 C87 C88 127.9(4) . . ?
O15 C88 C89 125.9(4) . . ?
O15 C88 C87 115.0(4) . . ?
C89 C88 C87 119.0(4) . . ?
C88 C89 C90 122.2(4) . . ?
C88 C89 H89A 118.9 . . ?
C90 C89 H89A 118.9 . . ?
O16 C90 C89 123.8(4) . . ?
O16 C90 C91 117.4(5) . . ?
C89 C90 C91 118.8(5) . . ?
C100 C91 C92 119.1(6) . . ?
C100 C91 C90 119.4(6) . . ?
C92 C91 C90 121.4(6) . . ?
C93 C92 C91 122.9(8) . . ?
C93 C92 H92A 118.5 . . ?
C91 C92 H92A 118.5 . . ?
C94 C93 C92 119.7(9) . . ?
C94 C93 H93A 120.2 . . ?
C92 C93 H93A 120.2 . . ?
C93 C94 C99 120.5(7) . . ?
C93 C94 C95 122.2(9) . . ?
C99 C94 C95 117.2(9) . . ?
C96 C95 C94 121.1(12) . . ?
C96 C95 H95A 119.4 . . ?
C94 C95 H95A 119.4 . . ?
C95 C96 C97 120.6(10) . . ?
C95 C96 H96A 119.7 . . ?
C97 C96 H96A 119.7 . . ?
C96 C97 C98 122.0(10) . . ?
C96 C97 H97A 119.0 . . ?
C98 C97 H97A 119.0 . . ?
C99 C98 C97 117.6(10) . . ?
C99 C98 H98A 121.2 . . ?
C97 C98 H98A 121.2 . . ?
C98 C99 C94 121.4(8) . . ?
C98 C99 C100 118.9(9) . . ?
C94 C99 C100 119.7(7) . . ?
C91 C100 C99 118.0(7) . . ?
C91 C100 H10A 121.0 . . ?
C99 C100 H10A 121.0 . . ?
N5 C101 C102 123.3(4) . . ?
N5 C101 H10B 118.3 . . ?
C102 C101 H10B 118.3 . . ?
C103 C102 C101 118.9(4) . . ?
C103 C102 H10C 120.6 . . ?
C101 C102 H10C 120.6 . . ?
C102 C103 C104 119.2(4) . . ?
C102 C103 H10D 120.4 . . ?
C104 C103 H10D 120.4 . . ?
C105 C104 C103 117.3(4) . . ?
C105 C104 H10E 121.4 . . ?
C103 C104 H10E 121.4 . . ?
N5 C105 C104 124.2(4) . . ?
N5 C105 H10F 117.9 . . ?
C104 C105 H10F 117.9 . . ?
O21 N6 O20 119.3(4) . . ?
O21 N6 O19 120.1(5) . . ?
O20 N6 O19 120.6(5) . . ?
C1S N1S C5S 119.2(5) . . ?
N1S C1S C2S 123.0(6) . . ?
N1S C1S H1SA 118.5 . . ?
C2S C1S H1SA 118.5 . . ?
C1S C2S C3S 119.1(6) . . ?
C1S C2S H2SA 120.5 . . ?
C3S C2S H2SA 120.5 . . ?
C4S C3S C2S 118.0(6) . . ?
C4S C3S H3SA 121.0 . . ?
C2S C3S H3SA 121.0 . . ?
C3S C4S C5S 118.9(7) . . ?
C3S C4S H4SA 120.5 . . ?
C5S C4S H4SA 120.5 . . ?
N1S C5S C4S 121.7(6) . . ?
N1S C5S H5SA 119.1 . . ?
C4S C5S H5SA 119.1 . . ?
C10S N2S C6S 118.5(6) . . ?
N2S C6S C7S 124.1(6) . . ?
N2S C6S H6SA 117.9 . . ?
C7S C6S H6SA 117.9 . . ?
C8S C7S C6S 116.8(9) . . ?
C8S C7S H7SA 121.6 . . ?
C6S C7S H7SA 121.6 . . ?
C7S C8S C9S 119.0(9) . . ?
C7S C8S H8SA 120.5 . . ?
C9S C8S H8SA 120.5 . . ?
C10S C9S C8S 117.6(9) . . ?
C10S C9S H9SA 121.2 . . ?
C8S C9S H9SA 121.2 . . ?
N2S C10S C9S 123.0(9) . . ?
N2S C10S H10G 118.5 . . ?
C9S C10S H10G 118.5 . . ?
C15S N3S C11S 116.5(4) . . ?
N3S C11S C12S 124.1(5) . . ?
N3S C11S H11B 117.9 . . ?
C12S C11S H11B 117.9 . . ?
C13S C12S C11S 118.3(5) . . ?
C13S C12S H12A 120.8 . . ?
C11S C12S H12A 120.8 . . ?
C12S C13S C14S 118.4(6) . . ?
C12S C13S H13B 120.8 . . ?
C14S C13S H13B 120.8 . . ?
C15S C14S C13S 118.9(5) . . ?
C15S C14S H14B 120.5 . . ?
C13S C14S H14B 120.5 . . ?
N3S C15S C14S 123.6(5) . . ?
N3S C15S H15B 118.2 . . ?
C14S C15S H15B 118.2 . . ?
C16S N4S C20S 120.0 . . ?
C17S C16S N4S 120.0 . . ?
C17S C16S H16B 120.0 . . ?
N4S C16S H16B 120.0 . . ?
C16S C17S C18S 120.0 . . ?
C16S C17S H17A 120.0 . . ?
C18S C17S H17A 120.0 . . ?
C17S C18S C19S 120.0 . . ?
C17S C18S H18D 120.0 . . ?
C19S C18S H18D 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 118.6(7) . . ?
C22S C21S N5S 123.9(8) . . ?
C22S C21S H21A 118.0 . . ?
N5S C21S H21A 118.0 . . ?
C21S C22S C23S 118.3(8) . . ?
C21S C22S H22B 120.9 . . ?
C23S C22S H22B 120.9 . . ?
C22S C23S C24S 126.1(7) . . ?
C22S C23S H23B 117.0 . . ?
C24S C23S H23B 117.0 . . ?
C23S C24S C25S 115.5(7) . . ?
C23S C24S H24B 122.3 . . ?
C25S C24S H24B 122.3 . . ?
C24S C25S N5S 117.6(9) . . ?
C24S C25S H25B 121.2 . . ?
N5S C25S H25B 121.2 . . ?
C30S N6S C26S 119.8(7) . . ?
N6S C26S C27S 117.0(8) . . ?
N6S C26S H26A 121.5 . . ?
C27S C26S H26A 121.5 . . ?
C28S C27S C26S 119.6(8) . . ?
C28S C27S H27B 120.2 . . ?
C26S C27S H27B 120.2 . . ?
C29S C28S C27S 122.9(9) . . ?
C29S C28S H28B 118.6 . . ?
C27S C28S H28B 118.6 . . ?
C28S C29S C30S 118.5(9) . . ?
C28S C29S H29A 120.8 . . ?
C30S C29S H29A 120.8 . . ?
C29S C30S N6S 122.2(8) . . ?
C29S C30S H30A 118.9 . . ?
N6S C30S H30A 118.9 . . ?
C31S N7S C35S 120.0 . . ?
N7S C31S C32S 120.0 . . ?
N7S C31S H31B 120.0 . . ?
C32S C31S H31B 120.0 . . ?
C31S C32S C33S 120.0 . . ?
C31S C32S H32A 120.0 . . ?
C33S C32S H32A 120.0 . . ?
C34S C33S C32S 120.0 . . ?
C34S C33S H33A 120.0 . . ?
C32S C33S H33A 120.0 . . ?
C33S C34S C35S 120.0 . . ?
C33S C34S H34B 120.0 . . ?
C35S C34S H34B 120.0 . . ?
C34S C35S N7S 120.0 . . ?
C34S C35S H35B 120.0 . . ?
N7S C35S H35B 120.0 . . ?
C36S N8S C40S 120.0 . . ?
N8S C36S C37S 120.0 . . ?
N8S C36S H36B 120.0 . . ?
C37S C36S H36B 120.0 . . ?
C38S C37S C36S 120.0 . . ?
C38S C37S H37A 120.0 . . ?
C36S C37S H37A 120.0 . . ?
C37S C38S C39S 120.0 . . ?
C37S C38S H38A 120.0 . . ?
C39S C38S H38A 120.0 . . ?
C40S C39S C38S 120.0 . . ?
C40S C39S H39B 120.0 . . ?
C38S C39S H39B 120.0 . . ?
C39S C40S N8S 120.0 . . ?
C39S C40S H40A 120.0 . . ?
N8S C40S H40A 120.0 . . ?
C41S N9S C45S 120.0 . . ?
N9S C41S C42S 120.0 . . ?
N9S C41S H41A 120.0 . . ?
C42S C41S H41A 120.0 . . ?
C43S C42S C41S 120.0 . . ?
C43S C42S H42B 120.0 . . ?
C41S C42S H42B 120.0 . . ?
C42S C43S C44S 120.0 . . ?
C42S C43S H43B 120.0 . . ?
C44S C43S H43B 120.0 . . ?
C45S C44S C43S 120.0 . . ?
C45S C44S H44A 120.0 . . ?
C43S C44S H44A 120.0 . . ?
C44S C45S N9S 120.0 . . ?
C44S C45S H45B 120.0 . . ?
N9S C45S H45B 120.0 . . ?
C46S N10S C50S 120.0 . . ?
C47S C46S N10S 120.0 . . ?
C47S C46S H46B 120.0 . . ?
N10S C46S H46B 120.0 . . ?
C46S C47S C48S 120.0 . . ?
C46S C47S H47B 120.0 . . ?
C48S C47S H47B 120.0 . . ?
C49S C48S C47S 120.0 . . ?
C49S C48S H48B 120.0 . . ?
C47S C48S H48B 120.0 . . ?
C48S C49S C50S 120.0 . . ?
C48S C49S H49A 120.0 . . ?
C50S C49S H49A 120.0 . . ?
C49S C50S N10S 120.0 . . ?
C49S C50S H50B 120.0 . . ?
N10S C50S H50B 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
Pr1 O4 2.451(3) . ?
Pr1 O16 2.501(3) . ?
Pr1 O6 2.590(2) . ?
Pr1 O11 2.591(2) . ?
Pr1 O3 2.642(2) . ?
Pr1 O15 2.707(3) . ?
Pr1 O7 2.711(2) . ?
Pr1 O10 2.734(3) . ?
Pr1 N5 2.756(4) . ?
Pr1 N2 2.764(3) . ?
Pr1 N3 2.791(3) . ?
Pr1 Er1 3.9592(2) . ?
Er1 O9 2.264(3) . ?
Er1 O5 2.303(3) . ?
Er1 O17 2.310(3) . ?
Er1 O6 2.334(2) . ?
Er1 O3 2.339(3) . ?
Er1 O1 2.351(3) . ?
Er1 O10 2.378(3) . ?
Er1 N1 2.401(3) . ?
Er2 O12 2.261(3) . ?
Er2 O8 2.294(3) . ?
Er2 O15 2.315(3) . ?
Er2 O11 2.338(3) . ?
Er2 O18 2.347(3) . ?
Er2 O13 2.354(3) . ?
Er2 O7 2.391(2) . ?
Er2 N4 2.409(4) . ?
O1 C1 1.281(5) . ?
O2 C1 1.232(4) . ?
O3 C7 1.285(5) . ?
O4 C9 1.265(5) . ?
O5 C30 1.265(5) . ?
O6 C32 1.281(5) . ?
O7 C38 1.278(5) . ?
O8 C40 1.266(5) . ?
O9 C61 1.261(5) . ?
O10 C63 1.281(4) . ?
O11 C69 1.281(5) . ?
O12 C71 1.262(5) . ?
O13 C82 1.286(5) . ?
O14 C82 1.234(5) . ?
O15 C88 1.286(5) . ?
O16 C90 1.260(6) . ?
O17 H17B 0.888(19) . ?
O17 H17C 0.868(19) . ?
O18 H18B 0.903(19) . ?
O18 H18C 0.903(19) . ?
N1 C6 1.336(5) . ?
N1 C2 1.342(4) . ?
N2 C37 1.345(5) . ?
N2 C33 1.354(4) . ?
N3 C64 1.338(5) . ?
N3 C68 1.347(5) . ?
N4 C83 1.332(5) . ?
N4 C87 1.343(5) . ?
N5 C105 1.321(5) . ?
N5 C101 1.355(5) . ?
C1 C2 1.514(6) . ?
C2 C3 1.384(6) . ?
C3 C4 1.410(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.385(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.400(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.499(5) . ?
C7 C8 1.386(5) . ?
C8 C9 1.419(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.487(5) . ?
C10 C11 1.388(5) . ?
C10 C19 1.433(6) . ?
C11 C12 1.402(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.414(6) . ?
C12 C17 1.429(6) . ?
C13 C14 1.371(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.411(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.364(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.422(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.427(6) . ?
C18 C19 1.357(6) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C29 1.393(6) . ?
C20 C21 1.426(7) . ?
C20 H20A 0.9500 . ?
C21 C26 1.404(8) . ?
C21 C22 1.416(7) . ?
C22 C23 1.357(9) . ?
C22 H22A 0.9500 . ?
C23 C24 1.386(10) . ?
C23 H23A 0.9500 . ?
C24 C25 1.366(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.427(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.411(7) . ?
C27 C28 1.368(7) . ?
C27 H27A 0.9500 . ?
C28 C29 1.411(6) . ?
C28 H28A 0.9500 . ?
C29 C30 1.496(6) . ?
C30 C31 1.426(5) . ?
C31 C32 1.391(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.491(5) . ?
C33 C34 1.375(6) . ?
C34 C35 1.396(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.392(6) . ?
C35 H35A 0.9500 . ?
C36 C37 1.380(6) . ?
C36 H36A 0.9500 . ?
C37 C38 1.518(5) . ?
C38 C39 1.386(5) . ?
C39 C40 1.410(5) . ?
C39 H39A 0.9500 . ?
C40 C41 1.501(5) . ?
C41 C50 1.368(6) . ?
C41 C42 1.431(5) . ?
C42 C43 1.377(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.400(7) . ?
C43 H43A 0.9500 . ?
C44 C49 1.419(6) . ?
C44 C45 1.432(6) . ?
C45 C46 1.342(9) . ?
C45 H45A 0.9500 . ?
C46 C47 1.439(9) . ?
C46 H46A 0.9500 . ?
C47 C48 1.363(7) . ?
C47 H47A 0.9500 . ?
C48 C49 1.449(7) . ?
C48 H48A 0.9500 . ?
C49 C50 1.414(6) . ?
C50 H50A 0.9500 . ?
C51 C60 1.370(6) . ?
C51 C52 1.409(6) . ?
C51 H51A 0.9500 . ?
C52 C53 1.425(7) . ?
C52 C57 1.428(6) . ?
C53 C54 1.363(7) . ?
C53 H53A 0.9500 . ?
C54 C55 1.406(8) . ?
C54 H54A 0.9500 . ?
C55 C56 1.391(8) . ?
C55 H55A 0.9500 . ?
C56 C57 1.420(6) . ?
C56 H56A 0.9500 . ?
C57 C58 1.401(7) . ?
C58 C59 1.367(6) . ?
C58 H58A 0.9500 . ?
C59 C60 1.424(6) . ?
C59 H59A 0.9500 . ?
C60 C61 1.490(5) . ?
C61 C62 1.407(5) . ?
C62 C63 1.388(5) . ?
C62 H62A 0.9500 . ?
C63 C64 1.496(5) . ?
C64 C65 1.410(6) . ?
C65 C66 1.374(7) . ?
C65 H65A 0.9500 . ?
C66 C67 1.386(7) . ?
C66 H66A 0.9500 . ?
C67 C68 1.387(6) . ?
C67 H67A 0.9500 . ?
C68 C69 1.487(6) . ?
C69 C70 1.381(5) . ?
C70 C71 1.441(6) . ?
C70 H70A 0.9500 . ?
C71 C72 1.489(5) . ?
C72 C81 1.379(6) . ?
C72 C73 1.413(6) . ?
C73 C74 1.373(7) . ?
C73 H73A 0.9500 . ?
C74 C75 1.406(7) . ?
C74 H74A 0.9500 . ?
C75 C80 1.405(7) . ?
C75 C76 1.432(7) . ?
C76 C77 1.350(9) . ?
C76 H76A 0.9500 . ?
C77 C78 1.429(9) . ?
C77 H77A 0.9500 . ?
C78 C79 1.362(7) . ?
C78 H78A 0.9500 . ?
C79 C80 1.409(7) . ?
C79 H79A 0.9500 . ?
C80 C81 1.405(6) . ?
C81 H81A 0.9500 . ?
C82 C83 1.534(6) . ?
C83 C84 1.379(6) . ?
C84 C85 1.379(8) . ?
C84 H84A 0.9500 . ?
C85 C86 1.374(8) . ?
C85 H85A 0.9500 . ?
C86 C87 1.394(7) . ?
C86 H86A 0.9500 . ?
C87 C88 1.501(6) . ?
C88 C89 1.376(6) . ?
C89 C90 1.416(7) . ?
C89 H89A 0.9500 . ?
C90 C91 1.503(6) . ?
C91 C100 1.335(9) . ?
C91 C92 1.436(10) . ?
C92 C93 1.364(8) . ?
C92 H92A 0.9500 . ?
C93 C94 1.351(12) . ?
C93 H93A 0.9500 . ?
C94 C99 1.396(12) . ?
C94 C95 1.481(11) . ?
C95 C96 1.224(14) . ?
C95 H95A 0.9500 . ?
C96 C97 1.391(15) . ?
C96 H96A 0.9500 . ?
C97 C98 1.412(11) . ?
C97 H97A 0.9500 . ?
C98 C99 1.317(11) . ?
C98 H98A 0.9500 . ?
C99 C100 1.495(9) . ?
C100 H10A 0.9500 . ?
C101 C102 1.382(6) . ?
C101 H10B 0.9500 . ?
C102 C103 1.367(7) . ?
C102 H10C 0.9500 . ?
C103 C104 1.408(7) . ?
C103 H10D 0.9500 . ?
C104 C105 1.394(6) . ?
C104 H10E 0.9500 . ?
C105 H10F 0.9500 . ?
O19 N6 1.256(5) . ?
O20 N6 1.247(6) . ?
O21 N6 1.246(6) . ?
N1S C1S 1.302(7) . ?
N1S C5S 1.310(7) . ?
C1S C2S 1.358(9) . ?
C1S H1SA 0.9500 . ?
C2S C3S 1.376(10) . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.361(10) . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.392(9) . ?
C4S H4SA 0.9500 . ?
C5S H5SA 0.9500 . ?
N2S C10S 1.306(7) . ?
N2S C6S 1.343(8) . ?
C6S C7S 1.381(9) . ?
C6S H6SA 0.9500 . ?
C7S C8S 1.352(13) . ?
C7S H7SA 0.9500 . ?
C8S C9S 1.456(15) . ?
C8S H8SA 0.9500 . ?
C9S C10S 1.346(12) . ?
C9S H9SA 0.9500 . ?
C10S H10G 0.9500 . ?
N3S C15S 1.343(6) . ?
N3S C11S 1.345(6) . ?
C11S C12S 1.383(8) . ?
C11S H11B 0.9500 . ?
C12S C13S 1.381(8) . ?
C12S H12A 0.9500 . ?
C13S C14S 1.399(9) . ?
C13S H13B 0.9500 . ?
C14S C15S 1.372(8) . ?
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 H18D 0.9500 . ?
C19S C20S 1.3900 . ?
C19S H19B 0.9500 . ?
C20S H20B 0.9500 . ?
N5S C21S 1.354(11) . ?
N5S C25S 1.441(11) . ?
C21S C22S 1.263(9) . ?
C21S H21A 0.9500 . ?
C22S C23S 1.319(10) . ?
C22S H22B 0.9500 . ?
C23S C24S 1.380(11) . ?
C23S H23B 0.9500 . ?
C24S C25S 1.383(10) . ?
C24S H24B 0.9500 . ?
C25S H25B 0.9500 . ?
N6S C30S 1.342(10) . ?
N6S C26S 1.360(10) . ?
C26S C27S 1.390(13) . ?
C26S H26A 0.9500 . ?
C27S C28S 1.328(13) . ?
C27S H27B 0.9500 . ?
C28S C29S 1.307(12) . ?
C28S H28B 0.9500 . ?
C29S C30S 1.327(11) . ?
C29S H29A 0.9500 . ?
C30S H30A 0.9500 . ?
N7S C31S 1.3900 . ?
N7S C35S 1.3900 . ?
C31S C32S 1.3900 . ?
C31S H31B 0.9500 . ?
C32S C33S 1.3900 . ?
C32S H32A 0.9500 . ?
C33S C34S 1.3900 . ?
C33S H33A 0.9500 . ?
C34S C35S 1.3900 . ?
C34S H34B 0.9500 . ?
C35S H35B 0.9500 . ?
N8S C36S 1.3900 . ?
N8S C40S 1.3900 . ?
C36S C37S 1.3900 . ?
C36S H36B 0.9500 . ?
C37S C38S 1.3900 . ?
C37S H37A 0.9500 . ?
C38S C39S 1.3900 . ?
C38S H38A 0.9500 . ?
C39S C40S 1.3900 . ?
C39S H39B 0.9500 . ?
C40S H40A 0.9500 . ?
N9S C41S 1.3900 . ?
N9S C45S 1.3900 . ?
C41S C42S 1.3900 . ?
C41S H41A 0.9500 . ?
C42S C43S 1.3900 . ?
C42S H42B 0.9500 . ?
C43S C44S 1.3900 . ?
C43S H43B 0.9500 . ?
C44S C45S 1.3900 . ?
C44S H44A 0.9500 . ?
C45S H45B 0.9500 . ?
N10S C46S 1.3900 . ?
N10S C50S 1.3900 . ?
C46S C47S 1.3900 . ?
C46S H46B 0.9500 . ?
C47S C48S 1.3900 . ?
C47S H47B 0.9500 . ?
C48S C49S 1.3900 . ?
C48S H48B 0.9500 . ?
C49S C50S 1.3900 . ?
C49S H49A 0.9500 . ?
C50S H50B 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 0.888(19) 1.84(2) 2.728(5) 174(5) . yes
O17 H17C N2S 0.868(19) 1.86(2) 2.704(5) 165(5) . yes
O18 H18C N3S 0.903(19) 1.87(3) 2.746(5) 164(5) . yes
O18 H18B O13 0.903(19) 1.88(3) 2.740(4) 158(5) 2_667 yes
