#------------------------------------------------------------------------------
#$Date: 2019-11-24 12:25:53 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237901 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/22/7702252.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_7702252
loop_
_publ_author_name
'Wang, Wen-Min'
'He, Li-Yuan'
'Wang, Xin-Xin'
'Shi, Ying'
'Wu, Zhi-Lei'
'Cui, Jian-Zhong'
_publ_section_title
;
 Linear-shaped Ln and Ln clusters constructed by a polydentate Schiff base
 ligand and a β-diketone co-ligand: structures, fluorescence properties,
 magnetic refrigeration and single-molecule magnet behavior.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16744
_journal_page_last               16755
_journal_paper_doi               10.1039/c9dt03478a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C78 H82 Er6 N12 O26'
_chemical_formula_sum            'C78 H82 Er6 N12 O26'
_chemical_formula_weight         2607.11
_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_date             2018-06-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-25 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                104.453(4)
_cell_angle_beta                 98.872(4)
_cell_angle_gamma                109.749(3)
_cell_formula_units_Z            1
_cell_length_a                   11.5180(9)
_cell_length_b                   12.4304(9)
_cell_length_c                   17.4525(12)
_cell_measurement_reflns_used    7556
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.39
_cell_volume                     2197.9(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1068
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38257
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         2.387
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.743
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0917 before and 0.0615 after correction.
The Ratio of minimum to maximum transmission is 0.7458.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_description       block
_exptl_crystal_F_000             1250
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.989
_refine_diff_density_min         -1.751
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         8628
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0562P)²+4.9485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1208
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5801
_reflns_number_total             8628
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03478a2.cif
_cod_data_source_block           7
_cod_database_code               7702252
_shelx_shelxl_version_number     2016/6
_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_max   0.522
_shelx_estimated_absorpt_t_min   0.261
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O11-H11
 0.87 with sigma of 0.01
 O12-H12
 0.87 with sigma of 0.01
 C38-H11
 1.926367 with sigma of 0.02
 Er2-H11
 2.94278 with sigma of 0.02
 C37-H12
 1.894539 with sigma of 0.02
 Er1-H12
 2.859579 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12A), C16(H16), C17(H17), C18(H18), C20(H20), C10(H10),
 C29(H29), C11(H11A), C7(H7), C5(H5), C4(H4), C3(H3), C34(H34), C26(H26),
 C23(H23), C25(H25), C24(H24)
3.b Fitted hexagon refined as free rotating group:
 C14(C15,C16,C17,C18,C19), C2(C1,C6,C5,C4,C3)
3.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C37(H37A,H37B,H37C), C36(H36A,H36B,H36C), C31(H31A,H31B,
 H31C), C27(H27A,H27B,H27C), C39(H39A,H39B,H39C), C32(H32A,H32B,H32C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Er1 Er 0.09088(4) 0.12127(4) 0.46548(3) 0.02035(12) Uani 1 1 d D
Er2 Er 0.11416(4) 0.24230(4) 0.30453(3) 0.02317(12) Uani 1 1 d D
Er3 Er -0.03963(5) 0.34086(4) 0.14464(3) 0.02943(14) Uani 1 1 d .
O1 O 0.0362(6) -0.1033(6) 0.6556(4) 0.0241(16) Uani 1 1 d .
O10 O 0.0453(8) 0.5430(7) 0.1939(5) 0.043(2) Uani 1 1 d .
O6 O 0.1408(6) 0.3193(6) 0.1974(4) 0.0255(16) Uani 1 1 d .
O5 O 0.2145(6) 0.1491(6) 0.3693(4) 0.0288(16) Uani 1 1 d .
O2 O 0.0825(6) 0.0582(5) 0.5784(4) 0.0199(14) Uani 1 1 d .
O3 O 0.1405(6) 0.3099(6) 0.4468(4) 0.0219(14) Uani 1 1 d .
O7 O -0.1062(7) 0.1395(7) 0.0769(4) 0.0370(18) Uani 1 1 d .
O4 O 0.2124(6) 0.0103(6) 0.4588(4) 0.0254(15) Uani 1 1 d .
O9 O -0.2072(9) 0.3815(8) 0.1683(6) 0.056(2) Uani 1 1 d .
O13 O -0.0452(6) 0.2972(6) 0.2612(4) 0.0300(17) Uani 1 1 d .
N1 N 0.2611(7) 0.2846(7) 0.5752(5) 0.0244(19) Uani 1 1 d .
O11 O 0.0281(7) 0.0728(6) 0.1835(4) 0.0324(17) Uani 1 1 d D
H11 H -0.009(9) 0.075(3) 0.1366(17) 0.049 Uiso 1 1 d DR
O8 O -0.1510(7) 0.3136(7) 0.0179(4) 0.0406(19) Uani 1 1 d .
O12 O -0.0630(7) 0.1839(6) 0.5192(5) 0.0315(17) Uani 1 1 d D
H12 H -0.121(5) 0.126(3) 0.530(5) 0.047 Uiso 1 1 d DR
N6 N 0.1307(9) 0.3811(8) 0.0658(5) 0.035(2) Uani 1 1 d .
N3 N 0.2569(8) 0.4637(7) 0.3781(5) 0.0251(19) Uani 1 1 d .
N5 N 0.3294(8) 0.2951(8) 0.1908(5) 0.029(2) Uani 1 1 d .
C13 C 0.2984(9) 0.5527(9) 0.3447(6) 0.026(2) Uani 1 1 d .
H13 H 0.266387 0.534621 0.287426 0.031 Uiso 1 1 calc R
N4 N 0.3076(8) 0.2430(8) 0.2540(5) 0.029(2) Uani 1 1 d .
C12 C 0.3847(10) 0.6678(9) 0.3899(7) 0.033(3) Uani 1 1 d .
H12A H 0.410899 0.727668 0.364173 0.040 Uiso 1 1 calc R
N2 N 0.3188(8) 0.3942(8) 0.5590(5) 0.030(2) Uani 1 1 d .
C9 C 0.3047(9) 0.4944(9) 0.4604(6) 0.025(2) Uani 1 1 d .
C8 C 0.2496(10) 0.3919(9) 0.4912(6) 0.024(2) Uani 1 1 d .
C14 C 0.2973(5) 0.0974(6) 0.3659(4) 0.025(2) Uani 1 1 d .
C15 C 0.2974(5) 0.0228(6) 0.4134(4) 0.025(2) Uani 1 1 d G
C16 C 0.3857(6) -0.0306(6) 0.4146(4) 0.027(2) Uani 1 1 d G
H16 H 0.385766 -0.081635 0.447105 0.033 Uiso 1 1 calc R
C17 C 0.4739(6) -0.0094(6) 0.3684(4) 0.034(3) Uani 1 1 d G
H17 H 0.534263 -0.045937 0.369216 0.041 Uiso 1 1 calc R
C18 C 0.4738(6) 0.0652(6) 0.3208(4) 0.035(3) Uani 1 1 d G
H18 H 0.534115 0.079663 0.289223 0.042 Uiso 1 1 calc R
C19 C 0.3855(6) 0.1186(6) 0.3196(4) 0.023(2) Uani 1 1 d G
C20 C 0.3857(10) 0.1898(9) 0.2655(6) 0.030(2) Uani 1 1 d .
H20 H 0.448668 0.198716 0.235583 0.036 Uiso 1 1 calc R
C10 C 0.3936(10) 0.6059(9) 0.5081(7) 0.033(3) Uani 1 1 d .
H10 H 0.428479 0.622186 0.564777 0.040 Uiso 1 1 calc R
C29 C -0.2336(11) 0.1052(12) -0.0549(7) 0.045(3) Uani 1 1 d .
H29 H -0.285187 0.045123 -0.105593 0.054 Uiso 1 1 calc R
C11 C 0.4319(10) 0.6950(9) 0.4716(7) 0.033(3) Uani 1 1 d .
H11A H 0.490693 0.774427 0.503671 0.040 Uiso 1 1 calc R
C7 C 0.3218(9) 0.2833(9) 0.6433(6) 0.028(2) Uani 1 1 d .
H7 H 0.396393 0.353292 0.674019 0.033 Uiso 1 1 calc R
C2 C 0.1487(5) -0.0055(5) 0.6864(4) 0.029(2) Uani 1 1 d .
C1 C 0.1740(5) 0.0807(6) 0.6468(3) 0.022(2) Uani 1 1 d G
C6 C 0.2866(6) 0.1838(5) 0.6782(4) 0.027(2) Uani 1 1 d G
C5 C 0.3738(5) 0.2008(5) 0.7492(4) 0.038(3) Uani 1 1 d G
H5 H 0.450738 0.271341 0.770679 0.046 Uiso 1 1 calc R
C4 C 0.3485(5) 0.1147(6) 0.7889(3) 0.036(3) Uani 1 1 d G
H4 H 0.408078 0.126271 0.837409 0.044 Uiso 1 1 calc R
C3 C 0.2359(6) 0.0115(5) 0.7575(4) 0.028(2) Uani 1 1 d G
H3 H 0.218601 -0.047410 0.784567 0.033 Uiso 1 1 calc R
C35 C 0.0058(12) 0.6109(12) 0.2357(8) 0.046(3) Uani 1 1 d .
C34 C -0.1117(13) 0.5799(13) 0.2530(9) 0.063(4) Uani 1 1 d .
H34 H -0.123989 0.640292 0.292598 0.076 Uiso 1 1 calc R
C38 C 0.0149(12) -0.0492(9) 0.1754(8) 0.045(3) Uani 1 1 d D
H38A H 0.051519 -0.077830 0.131319 0.068 Uiso 1 1 calc GR
H38B H -0.075848 -0.101486 0.162219 0.068 Uiso 1 1 calc GR
H38C H 0.060075 -0.051274 0.227033 0.068 Uiso 1 1 calc GR
C22 C 0.2381(11) 0.3654(10) 0.0934(6) 0.034(3) Uani 1 1 d .
C28 C -0.1779(12) 0.0680(11) 0.0054(8) 0.048(3) Uani 1 1 d .
C26 C 0.1225(12) 0.4143(12) -0.0005(8) 0.050(3) Uani 1 1 d .
H26 H 0.049072 0.428932 -0.019188 0.060 Uiso 1 1 calc R
C23 C 0.3331(12) 0.3791(12) 0.0537(8) 0.052(4) Uani 1 1 d .
H23 H 0.406928 0.366612 0.074681 0.062 Uiso 1 1 calc R
C25 C 0.2141(14) 0.4292(14) -0.0447(8) 0.067(4) Uani 1 1 d .
H25 H 0.202501 0.451371 -0.092716 0.081 Uiso 1 1 calc R
C24 C 0.3224(14) 0.4109(14) -0.0167(9) 0.065(4) Uani 1 1 d .
H24 H 0.387520 0.419959 -0.044976 0.078 Uiso 1 1 calc R
C21 C 0.2389(10) 0.3257(9) 0.1657(6) 0.031(2) Uani 1 1 d .
C30 C -0.2184(10) 0.2259(12) -0.0454(7) 0.042(3) Uani 1 1 d .
C37 C -0.1095(14) 0.2741(13) 0.5166(10) 0.069(5) Uani 1 1 d D
H37A H -0.194704 0.237755 0.478396 0.103 Uiso 1 1 calc GR
H37B H -0.051561 0.334536 0.498232 0.103 Uiso 1 1 calc GR
H37C H -0.114724 0.313076 0.571490 0.103 Uiso 1 1 calc GR
C33 C -0.2142(13) 0.4679(13) 0.2177(9) 0.055(4) Uani 1 1 d .
C36 C 0.0924(15) 0.7417(12) 0.2722(9) 0.070(4) Uani 1 1 d .
H36A H 0.170966 0.750319 0.308828 0.104 Uiso 1 1 calc GR
H36B H 0.049415 0.785812 0.303399 0.104 Uiso 1 1 calc GR
H36C H 0.113628 0.774564 0.228315 0.104 Uiso 1 1 calc GR
C31 C -0.2830(12) 0.2545(14) -0.1147(7) 0.061(4) Uani 1 1 d .
H31A H -0.345926 0.285516 -0.097611 0.091 Uiso 1 1 calc GR
H31B H -0.326271 0.180947 -0.162315 0.091 Uiso 1 1 calc GR
H31C H -0.219055 0.315612 -0.129192 0.091 Uiso 1 1 calc GR
C27 C -0.2017(16) -0.0625(12) -0.0111(10) 0.083(5) Uani 1 1 d .
H27A H -0.120849 -0.072890 -0.009684 0.124 Uiso 1 1 calc GR
H27B H -0.261256 -0.109780 -0.065337 0.124 Uiso 1 1 calc GR
H27C H -0.238715 -0.090542 0.030763 0.124 Uiso 1 1 calc GR
C39 C -0.1277(15) 0.3093(15) 0.3135(9) 0.070(5) Uani 1 1 d .
H39A H -0.114331 0.272505 0.355878 0.105 Uiso 1 1 calc GR
H39B H -0.216874 0.268634 0.280951 0.105 Uiso 1 1 calc GR
H39C H -0.108119 0.395209 0.339600 0.105 Uiso 1 1 calc GR
C32 C -0.3469(15) 0.4483(16) 0.2321(11) 0.096(6) Uani 1 1 d .
H32A H -0.411556 0.377304 0.188330 0.144 Uiso 1 1 calc GR
H32B H -0.365434 0.519687 0.231895 0.144 Uiso 1 1 calc GR
H32C H -0.348566 0.435562 0.285130 0.144 Uiso 1 1 calc GR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Er2 Er1 Er1 146.70(2) . 2_556
O1 Er1 Er1 106.65(14) 2_556 2_556
O1 Er1 Er2 41.02(14) 2_556 .
O1 Er1 O5 70.3(2) 2_556 .
O1 Er1 O2 141.7(2) 2_556 .
O1 Er1 O3 69.7(2) 2_556 .
O1 Er1 N1 135.8(2) 2_556 .
O1 Er1 O12 81.7(2) 2_556 .
O5 Er1 Er1 138.90(16) . 2_556
O5 Er1 Er2 39.64(15) . .
O5 Er1 N1 91.5(2) . .
O5 Er1 O12 141.0(2) . .
O2 Er1 Er1 37.55(14) 2_556 2_556
O2 Er1 Er1 37.27(15) . 2_556
O2 Er1 Er2 109.21(14) 2_556 .
O2 Er1 Er2 175.21(16) . .
O2 Er1 O1 70.5(2) 2_556 2_556
O2 Er1 O5 141.6(2) . .
O2 Er1 O5 114.4(2) 2_556 .
O2 Er1 O2 74.8(2) 2_556 .
O2 Er1 O3 136.6(2) 2_556 .
O2 Er1 O3 133.6(2) . .
O2 Er1 N1 150.1(2) 2_556 .
O2 Er1 N1 75.5(2) . .
O2 Er1 O12 79.2(2) 2_556 .
O2 Er1 O12 76.1(2) . .
O3 Er1 Er1 152.97(15) . 2_556
O3 Er1 Er2 41.68(16) . .
O3 Er1 O5 66.6(2) . .
O3 Er1 N1 66.2(2) . .
O3 Er1 O12 78.6(2) . .
O4 Er1 Er1 79.05(16) . 2_556
O4 Er1 Er2 106.58(16) . .
O4 Er1 O1 117.2(2) . 2_556
O4 Er1 O5 67.9(2) . .
O4 Er1 O2 86.7(2) . 2_556
O4 Er1 O2 75.9(2) . .
O4 Er1 O3 127.1(2) . .
O4 Er1 N1 89.9(3) . .
O4 Er1 O12 151.1(2) . .
N1 Er1 Er1 112.72(17) . 2_556
N1 Er1 Er2 100.24(16) . .
O12 Er1 Er1 74.37(15) . 2_556
O12 Er1 Er2 101.87(16) . .
O12 Er1 N1 90.1(3) . .
Er1 Er2 Er3 148.790(17) . .
O1 Er2 Er1 40.20(14) 2_556 .
O1 Er2 Er3 112.07(14) 2_556 .
O1 Er2 O3 68.8(2) 2_556 .
O1 Er2 O11 78.8(2) 2_556 .
O1 Er2 N3 131.2(2) 2_556 .
O1 Er2 N4 133.6(2) 2_556 .
O6 Er2 Er1 176.35(16) . .
O6 Er2 Er3 34.70(16) . .
O6 Er2 O1 142.0(2) . 2_556
O6 Er2 O3 139.8(2) . .
O6 Er2 O11 74.1(2) . .
O6 Er2 N3 77.1(2) . .
O6 Er2 N4 64.5(2) . .
O5 Er2 Er1 42.20(16) . .
O5 Er2 Er3 163.65(18) . .
O5 Er2 O1 71.7(2) . 2_556
O5 Er2 O6 134.2(2) . .
O5 Er2 O3 68.4(2) . .
O5 Er2 O11 91.3(2) . .
O5 Er2 N3 102.0(3) . .
O5 Er2 N4 70.0(2) . .
O3 Er2 Er1 41.46(14) . .
O3 Er2 Er3 127.98(15) . .
O3 Er2 O11 145.7(2) . .
O3 Er2 N3 64.3(2) . .
O3 Er2 N4 117.9(2) . .
O13 Er2 Er1 116.49(16) . .
O13 Er2 Er3 33.23(16) . .
O13 Er2 O1 86.2(2) . 2_556
O13 Er2 O6 67.1(2) . .
O13 Er2 O5 157.5(2) . .
O13 Er2 O3 100.2(2) . .
O13 Er2 O11 88.4(3) . .
O13 Er2 N3 89.3(3) . .
O13 Er2 N4 131.5(2) . .
O11 Er2 Er1 105.12(15) . .
O11 Er2 Er3 74.38(15) . .
O11 Er2 N3 149.7(2) . .
O11 Er2 N4 76.8(3) . .
N3 Er2 Er1 102.95(18) . .
N3 Er2 Er3 87.44(17) . .
N4 Er2 Er1 111.90(17) . .
N4 Er2 Er3 98.52(17) . .
N4 Er2 N3 82.2(3) . .
O10 Er3 Er2 105.1(2) . .
O10 Er3 O6 95.2(3) . .
O10 Er3 O7 169.6(3) . .
O10 Er3 O8 99.6(3) . .
O10 Er3 N6 81.3(3) . .
O6 Er3 Er2 35.61(15) . .
O6 Er3 O7 82.7(2) . .
O6 Er3 N6 64.9(2) . .
O7 Er3 Er2 79.05(17) . .
O7 Er3 N6 88.6(3) . .
O9 Er3 Er2 114.8(2) . .
O9 Er3 O10 78.0(3) . .
O9 Er3 O6 147.2(3) . .
O9 Er3 O7 109.2(3) . .
O9 Er3 O13 81.3(3) . .
O9 Er3 O8 77.1(3) . .
O9 Er3 N6 142.8(3) . .
O13 Er3 Er2 33.52(17) . .
O13 Er3 O10 100.3(3) . .
O13 Er3 O6 68.3(2) . .
O13 Er3 O7 88.4(3) . .
O13 Er3 O8 146.6(3) . .
O13 Er3 N6 133.1(3) . .
O8 Er3 Er2 154.3(2) . .
O8 Er3 O6 135.7(3) . .
O8 Er3 O7 75.4(3) . .
O8 Er3 N6 76.4(3) . .
N6 Er3 Er2 100.25(19) . .
Er1 O1 Er2 98.8(2) 2_556 2_556
C2 O1 Er1 116.7(4) . 2_556
C2 O1 Er2 141.6(4) . 2_556
C35 O10 Er3 128.8(8) . .
Er3 O6 Er2 109.7(3) . .
C21 O6 Er2 121.6(6) . .
C21 O6 Er3 127.6(6) . .
Er2 O5 Er1 98.2(2) . .
C14 O5 Er1 117.1(4) . .
C14 O5 Er2 144.1(5) . .
Er1 O2 Er1 105.2(2) 2_556 .
C1 O2 Er1 132.4(4) . .
C1 O2 Er1 117.7(4) . 2_556
Er1 O3 Er2 96.9(2) . .
C8 O3 Er1 115.3(6) . .
C8 O3 Er2 117.4(5) . .
C28 O7 Er3 134.6(7) . .
C15 O4 Er1 120.6(4) . .
C33 O9 Er3 131.3(10) . .
Er3 O13 Er2 113.3(3) . .
C39 O13 Er2 117.5(6) . .
C39 O13 Er3 129.1(6) . .
N2 N1 Er1 116.9(5) . .
C7 N1 Er1 129.6(6) . .
C7 N1 N2 112.7(8) . .
C38 O11 Er2 127.7(6) . .
C30 O8 Er3 136.8(8) . .
C37 O12 Er1 135.8(6) . .
C22 N6 Er3 117.2(6) . .
C26 N6 Er3 125.8(8) . .
C26 N6 C22 117.1(10) . .
C13 N3 Er2 128.0(7) . .
C13 N3 C9 116.2(9) . .
C9 N3 Er2 115.6(6) . .
C21 N5 N4 111.9(8) . .
N3 C13 C12 123.0(10) . .
N5 N4 Er2 116.6(6) . .
C20 N4 Er2 132.7(6) . .
C20 N4 N5 110.0(8) . .
C11 C12 C13 119.3(9) . .
C8 N2 N1 109.7(8) . .
N3 C9 C8 111.8(8) . .
N3 C9 C10 123.5(9) . .
C10 C9 C8 124.6(9) . .
O3 C8 N2 127.7(8) . .
O3 C8 C9 116.0(8) . .
N2 C8 C9 116.4(9) . .
O5 C14 C15 117.4(5) . .
O5 C14 C19 122.5(5) . .
C15 C14 C19 120.0 . .
O4 C15 C14 116.5(5) . .
O4 C15 C16 123.5(5) . .
C16 C15 C14 120.0 . .
C15 C16 C17 120.0 . .
C16 C17 C18 120.0 . .
C19 C18 C17 120.0 . .
C14 C19 C20 122.6(6) . .
C18 C19 C14 120.0 . .
C18 C19 C20 117.3(6) . .
N4 C20 C19 126.1(9) . .
C9 C10 C11 118.3(10) . .
C28 C29 C30 124.6(11) . .
C12 C11 C10 119.6(10) . .
N1 C7 C6 126.3(8) . .
O1 C2 C1 118.4(4) . .
O1 C2 C3 121.5(4) . .
C1 C2 C3 120.0 . .
O2 C1 C2 116.3(4) . .
O2 C1 C6 123.7(5) . .
C6 C1 C2 120.0 . .
C1 C6 C7 124.9(5) . .
C1 C6 C5 120.0 . .
C5 C6 C7 115.1(5) . .
C4 C5 C6 120.0 . .
C3 C4 C5 120.0 . .
C4 C3 C2 120.0 . .
O10 C35 C34 127.0(14) . .
O10 C35 C36 117.6(11) . .
C34 C35 C36 115.4(13) . .
C35 C34 C33 125.9(15) . .
N6 C22 C23 122.1(10) . .
N6 C22 C21 113.9(9) . .
C23 C22 C21 123.9(10) . .
O7 C28 C29 124.4(11) . .
O7 C28 C27 115.7(12) . .
C29 C28 C27 119.9(12) . .
N6 C26 C25 124.3(11) . .
C22 C23 C24 120.5(12) . .
C24 C25 C26 118.1(11) . .
C25 C24 C23 117.8(12) . .
O6 C21 C22 116.1(9) . .
N5 C21 O6 125.3(9) . .
N5 C21 C22 118.6(10) . .
O8 C30 C29 123.9(11) . .
O8 C30 C31 116.5(12) . .
C29 C30 C31 119.6(11) . .
O9 C33 C34 122.6(14) . .
O9 C33 C32 115.6(13) . .
C34 C33 C32 121.6(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 Er1 3.6401(8) 2_556
Er1 Er2 3.5064(6) .
Er1 O1 2.290(6) 2_556
Er1 O5 2.379(6) .
Er1 O2 2.284(6) 2_556
Er1 O2 2.299(6) .
Er1 O3 2.338(6) .
Er1 O4 2.269(6) .
Er1 N1 2.417(8) .
Er1 O12 2.389(6) .
Er2 Er3 3.7514(6) .
Er2 O1 2.329(6) 2_556
Er2 O6 2.320(6) .
Er2 O5 2.260(6) .
Er2 O3 2.349(6) .
Er2 O13 2.255(6) .
Er2 O11 2.368(7) .
Er2 N3 2.540(8) .
Er2 N4 2.518(8) .
Er3 O10 2.238(8) .
Er3 O6 2.268(6) .
Er3 O7 2.280(7) .
Er3 O9 2.225(9) .
Er3 O13 2.238(6) .
Er3 O8 2.261(7) .
Er3 N6 2.551(9) .
O1 C2 1.356(7) .
O10 C35 1.227(14) .
O6 C21 1.320(12) .
O5 C14 1.319(8) .
O2 C1 1.365(7) .
O3 C8 1.288(11) .
O7 C28 1.289(13) .
O4 C15 1.345(7) .
O9 C33 1.234(15) .
O13 C39 1.433(14) .
N1 N2 1.420(10) .
N1 C7 1.289(11) .
O11 C38 1.439(11) .
O8 C30 1.255(13) .
O12 C37 1.404(12) .
N6 C22 1.352(13) .
N6 C26 1.322(13) .
N3 C13 1.358(11) .
N3 C9 1.362(12) .
N5 N4 1.425(10) .
N5 C21 1.278(12) .
C13 C12 1.375(14) .
N4 C20 1.304(12) .
C12 C11 1.356(14) .
N2 C8 1.310(12) .
C9 C8 1.488(12) .
C9 C10 1.365(14) .
C14 C15 1.3900 .
C14 C19 1.3900 .
C15 C16 1.3900 .
C16 C17 1.3900 .
C17 C18 1.3900 .
C18 C19 1.3900 .
C19 C20 1.446(10) .
C10 C11 1.392(13) .
C29 C28 1.403(17) .
C29 C30 1.413(17) .
C7 C6 1.476(10) .
C2 C1 1.3900 .
C2 C3 1.3900 .
C1 C6 1.3900 .
C6 C5 1.3900 .
C5 C4 1.3900 .
C4 C3 1.3900 .
C35 C34 1.380(18) .
C35 C36 1.495(18) .
C34 C33 1.396(18) .
C22 C23 1.368(15) .
C22 C21 1.465(13) .
C28 C27 1.494(17) .
C26 C25 1.390(17) .
C23 C24 1.383(16) .
C25 C24 1.380(18) .
C30 C31 1.502(15) .
C33 C32 1.535(19) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Er1 O1 C2 C1 5.1(7) 2_556
Er1 O1 C2 C3 -176.9(3) 2_556
Er1 O5 C14 C15 5.5(7) .
Er1 O5 C14 C19 -172.1(3) .
Er1 O2 C1 C2 -3.9(6) 2_556
Er1 O2 C1 C2 -155.5(4) .
Er1 O2 C1 C6 177.3(3) 2_556
Er1 O2 C1 C6 25.7(9) .
Er1 O3 C8 N2 -20.2(13) .
Er1 O3 C8 C9 158.1(6) .
Er1 O4 C15 C14 -5.9(7) .
Er1 O4 C15 C16 171.6(3) .
Er1 N1 N2 C8 12.4(10) .
Er1 N1 C7 C6 -11.5(15) .
Er2 O1 C2 C1 -150.2(6) 2_556
Er2 O1 C2 C3 27.8(11) 2_556
Er2 O6 C21 N5 -2.2(14) .
Er2 O6 C21 C22 174.4(7) .
Er2 O5 C14 C15 -161.9(6) .
Er2 O5 C14 C19 20.5(12) .
Er2 O3 C8 N2 -133.4(9) .
Er2 O3 C8 C9 44.9(10) .
Er2 N3 C13 C12 -174.2(7) .
Er2 N3 C9 C8 -6.7(10) .
Er2 N3 C9 C10 172.7(8) .
Er2 N4 C20 C19 -5.3(16) .
Er3 O10 C35 C34 -10.2(18) .
Er3 O10 C35 C36 170.0(8) .
Er3 O6 C21 N5 -168.7(8) .
Er3 O6 C21 C22 7.9(13) .
Er3 O7 C28 C29 2.8(19) .
Er3 O7 C28 C27 -176.4(9) .
Er3 O9 C33 C34 21.4(19) .
Er3 O9 C33 C32 -164.0(10) .
Er3 O8 C30 C29 -6.2(18) .
Er3 O8 C30 C31 175.1(8) .
Er3 N6 C22 C23 177.0(9) .
Er3 N6 C22 C21 0.5(12) .
Er3 N6 C26 C25 -176.4(11) .
O1 C2 C1 O2 -0.8(7) .
O1 C2 C1 C6 178.0(7) .
O1 C2 C3 C4 -177.9(7) .
O10 C35 C34 C33 -9(2) .
O5 C14 C15 O4 0.0(7) .
O5 C14 C15 C16 -177.6(7) .
O5 C14 C19 C18 177.5(7) .
O5 C14 C19 C20 -6.0(9) .
O2 C1 C6 C7 1.0(9) .
O2 C1 C6 C5 178.7(7) .
O4 C15 C16 C17 -177.4(7) .
N1 N2 C8 O3 5.0(15) .
N1 N2 C8 C9 -173.2(8) .
N1 C7 C6 C1 -7.3(14) .
N1 C7 C6 C5 174.9(9) .
N6 C22 C23 C24 1(2) .
N6 C22 C21 O6 -4.8(14) .
N6 C22 C21 N5 172.1(10) .
N6 C26 C25 C24 -2(2) .
N3 C13 C12 C11 0.4(16) .
N3 C9 C8 O3 -23.1(12) .
N3 C9 C8 N2 155.4(9) .
N3 C9 C10 C11 3.9(16) .
N5 N4 C20 C19 -174.5(9) .
C13 N3 C9 C8 177.9(8) .
C13 N3 C9 C10 -2.8(14) .
C13 C12 C11 C10 0.8(16) .
N4 N5 C21 O6 4.7(15) .
N4 N5 C21 C22 -171.8(9) .
N2 N1 C7 C6 179.5(9) .
C9 N3 C13 C12 0.6(14) .
C9 C10 C11 C12 -2.8(16) .
C8 C9 C10 C11 -176.8(10) .
C14 C15 C16 C17 0.0 .
C14 C19 C20 N4 0.9(14) .
C15 C14 C19 C18 0.0 .
C15 C14 C19 C20 176.5(8) .
C15 C16 C17 C18 0.0 .
C16 C17 C18 C19 0.0 .
C17 C18 C19 C14 0.0 .
C17 C18 C19 C20 -176.7(7) .
C18 C19 C20 N4 177.5(9) .
C19 C14 C15 O4 177.6(7) .
C19 C14 C15 C16 0.0 .
C10 C9 C8 O3 157.6(10) .
C10 C9 C8 N2 -24.0(15) .
C7 N1 N2 C8 -177.1(9) .
C7 C6 C5 C4 177.9(7) .
C2 C1 C6 C7 -177.7(8) .
C2 C1 C6 C5 0.0 .
C1 C2 C3 C4 0.0 .
C1 C6 C5 C4 0.0 .
C6 C5 C4 C3 0.0 .
C5 C4 C3 C2 0.0 .
C3 C2 C1 O2 -178.8(6) .
C3 C2 C1 C6 0.0 .
C35 C34 C33 O9 3(2) .
C35 C34 C33 C32 -171.1(14) .
C22 N6 C26 C25 2.6(19) .
C22 C23 C24 C25 1(2) .
C28 C29 C30 O8 1.3(19) .
C28 C29 C30 C31 180.0(11) .
C26 N6 C22 C23 -2.1(17) .
C26 N6 C22 C21 -178.5(10) .
C26 C25 C24 C23 0(2) .
C23 C22 C21 O6 178.9(11) .
C23 C22 C21 N5 -4.3(17) .
C21 N5 N4 Er2 -4.8(11) .
C21 N5 N4 C20 166.4(9) .
C21 C22 C23 C24 176.7(12) .
C30 C29 C28 O7 0(2) .
C30 C29 C28 C27 179.4(12) .
C36 C35 C34 C33 171.1(13) .
