#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:17:14 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257785 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/96/7059615.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_7059615
loop_
_publ_author_name
'Wang, Wen-Min'
'Huai, Lei'
'Wang, Xi-Wen'
'Jiang, Kai-Jun'
'Shen, Hai-Yun'
'Gao, Hong-Ling'
'Fang, Ming'
'Cui, Jian-Zhong'
_publ_section_title
;
 Structures, magnetic refrigeration and single molecule-magnet behavior of
 five rhombus-shaped tetranuclear Ln(iii)-based clusters
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10266
_journal_page_last               10274
_journal_paper_doi               10.1039/D0NJ01969K
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C104 H84 Er4 N12 O16 S6, 2(C2 H3 N)'
_chemical_formula_sum            'C108 H90 Er4 N14 O16 S6'
_chemical_formula_weight         2701.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-05-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-12 deposited with the CCDC.	2020-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.961(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.189(2)
_cell_length_b                   12.7422(19)
_cell_length_c                   28.246(4)
_cell_measurement_reflns_used    9042
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     5327.5(13)
_computing_data_collection       'Bruker XSCANS'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      113.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1515
_diffrn_reflns_av_unetI/netI     0.1425
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            46259
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.685
_diffrn_reflns_theta_min         3.125
_exptl_absorpt_coefficient_mu    3.307
_exptl_absorpt_correction_T_max  27.5
_exptl_absorpt_correction_T_min  3.1
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.919
_refine_diff_density_min         -1.617
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         12173
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0357
_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)+(0.0394P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9974
_reflns_number_total             12173
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj01969k2.cif
_cod_data_source_block           5
_cod_depositor_comments
;Adding full bibliography for 7059614--7059618.cif.

 Adding full bibliography for 7059614--7059618.cif.
;
_cod_original_cell_volume        5327.3(14)
_cod_database_code               7059615
_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_max   0.692
_shelx_estimated_absorpt_t_min   0.558
_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
2. Restrained distances
 N4-C24 = N4-C24'
 1.29 with sigma of 0.01
 H8-O8
 0.82 with sigma of 0.02
 C24-C25 = C24'-C25'
 1.5 with sigma of 0.01
 S2-C25 = S2-C28 = S2'-C25' = S2'-C28'
 1.72 with sigma of 0.01
 C27-C28 = C27'-C28'
 1.44 with sigma of 0.01
 C25'-C26' = C27'-C28' = C25-C26 = C27-C28
 1.37 with sigma of 0.01
 N7-C53
 1.12 with sigma of 0.01
 N7-C54
 2.66 with sigma of 0.01
 C1AA-C0AA
 1.25 with sigma of 0.02
 C53-C54
 1.25 with sigma of 0.02
 C26'-N2AA_$1
 2.2 with sigma of 0.02
 H26'-N2AA_$1
 2.2 with sigma of 0.02
3. Rigid bond restraints
 C54, C53, N7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(S2') \\sim Ueq, Uanis(C25') \\sim Ueq, Uanis(C26') \\sim Ueq, Uanis(C27')
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C28') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N7) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C25) = Uanis(C26) = Uanis(C27) = Uanis(C28) = Uanis(S2) = Uanis(C25') =
Uanis(S2') = Uanis(C28') = Uanis(C27') = Uanis(C26')
Uanis(N2AA) = Uanis(C1AA) = Uanis(C0AA) = Uanis(C54) = Uanis(C53) = Uanis(N7)
5. Others
 Sof(S2')=Sof(C24')=Sof(H24')=Sof(C25')=Sof(C26')=Sof(H26')=Sof(C27')=
 Sof(H27')=Sof(C28')=Sof(H28')=1-FVAR(1)
 Sof(S2)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=
 Sof(C28)=Sof(H28)=FVAR(1)
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(N2AA)=Sof(C1AA)=1-FVAR(2)
 Sof(N7)=Sof(C53)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C24(H24), C26(H26),
  C27(H27), C28(H28), C24'(H24'), C26'(H26'), C27'(H27'), C28'(H28'), C29(H29),
 C30(H30), C31(H31), C34(H34), C35(H35), C38(H38), C40(H40), C41(H41), C42(H42),
  C45(H45), C50(H50)
6.b Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C52(H52A,H52B,
 H52C), C54(H54A,H54B,H54C), C0AA(H0AA,H0AB,H0AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 1.01584(2) -0.67997(2) 0.57721(2) 0.01865(5) Uani 1 1 d . . . . .
Er2 Er 0.87830(2) -0.46792(2) 0.49837(2) 0.01835(5) Uani 1 1 d . . . . .
S1 S 1.58022(9) -1.11776(11) 0.66318(5) 0.0524(3) Uani 1 1 d . . . . .
S3 S 0.81384(10) -0.17451(10) 0.81451(4) 0.0481(3) Uani 1 1 d . . . . .
O1 O 1.14140(18) -0.69808(19) 0.54199(9) 0.0231(5) Uani 1 1 d . . . . .
O2 O 1.10056(18) -0.52437(18) 0.58181(8) 0.0224(5) Uani 1 1 d . . . . .
O3 O 0.90278(17) -0.55002(18) 0.57406(9) 0.0209(5) Uani 1 1 d . . . . .
O4 O 0.9241(2) -0.7763(2) 0.61421(10) 0.0301(6) Uani 1 1 d . . . . .
O5 O 0.95898(19) -0.80987(19) 0.52252(10) 0.0277(6) Uani 1 1 d . . . . .
O6 O 0.74121(18) -0.4327(2) 0.51557(10) 0.0285(6) Uani 1 1 d . . . . .
O7 O 0.78715(18) -0.6100(2) 0.47066(9) 0.0259(6) Uani 1 1 d . . . . .
O8 O 0.98060(17) -0.60298(18) 0.50206(8) 0.0179(5) Uani 1 1 d D . . . .
N1 N 1.1206(2) -0.8268(2) 0.61347(11) 0.0272(7) Uani 1 1 d . . . . .
N2 N 1.4068(2) -0.9980(3) 0.61184(14) 0.0351(8) Uani 1 1 d . . . . .
N3 N 1.0674(2) -0.6131(2) 0.66180(11) 0.0265(7) Uani 1 1 d . . . . .
N4 N 1.1195(3) -0.2854(3) 0.74975(12) 0.0383(9) Uani 1 1 d D . . . .
N5 N 0.9074(2) -0.3395(2) 0.56799(11) 0.0218(6) Uani 1 1 d . . . . .
N6 N 0.8569(2) -0.3065(3) 0.73187(11) 0.0304(8) Uani 1 1 d . . . . .
C1 C 1.1091(3) -0.8923(3) 0.64789(15) 0.0345(9) Uani 1 1 d . . . . .
H1 H 1.056315 -0.884892 0.660387 0.041 Uiso 1 1 calc R . . . .
C2 C 1.1703(3) -0.9718(3) 0.66689(15) 0.0380(10) Uani 1 1 d . . . . .
H2 H 1.158971 -1.016699 0.691728 0.046 Uiso 1 1 calc R . . . .
C3 C 1.2461(3) -0.9842(3) 0.64944(15) 0.0322(9) Uani 1 1 d . . . . .
H3 H 1.288477 -1.037604 0.662201 0.039 Uiso 1 1 calc R . . . .
C4 C 1.2617(3) -0.9175(3) 0.61231(13) 0.0261(8) Uani 1 1 d . . . . .
C5 C 1.3373(3) -0.9271(3) 0.59086(15) 0.0291(8) Uani 1 1 d . . . . .
C6 C 1.3429(3) -0.8604(3) 0.55360(16) 0.0332(9) Uani 1 1 d . . . . .
H6 H 1.393721 -0.866080 0.539334 0.040 Uiso 1 1 calc R . . . .
C7 C 1.2775(3) -0.7842(3) 0.53548(15) 0.0289(8) Uani 1 1 d . . . . .
H7 H 1.283718 -0.741740 0.508785 0.035 Uiso 1 1 calc R . . . .
C8 C 1.2040(3) -0.7704(3) 0.55615(13) 0.0232(8) Uani 1 1 d . . . . .
C9 C 1.1957(3) -0.8393(3) 0.59481(13) 0.0237(8) Uani 1 1 d . . . . .
C10 C 1.4536(3) -1.0396(3) 0.58428(18) 0.0373(10) Uani 1 1 d . . . . .
H10 H 1.433380 -1.031114 0.550149 0.045 Uiso 1 1 calc R . . . .
C11 C 1.5355(3) -1.0987(3) 0.60227(17) 0.0394(10) Uani 1 1 d . . . . .
C12 C 1.5920(4) -1.1384(4) 0.5754(2) 0.0528(13) Uani 1 1 d . . . . .
H12 H 1.579636 -1.135062 0.540900 0.063 Uiso 1 1 calc R . . . .
C13 C 1.6706(4) -1.1849(4) 0.6037(2) 0.0533(14) Uani 1 1 d . . . . .
H13 H 1.716390 -1.216379 0.590474 0.064 Uiso 1 1 calc R . . . .
C14 C 1.6737(4) -1.1797(4) 0.6517(2) 0.0525(13) Uani 1 1 d . . . . .
H14 H 1.721630 -1.206949 0.676151 0.063 Uiso 1 1 calc R . . . .
C15 C 1.0552(3) -0.6590(3) 0.70183(14) 0.0316(9) Uani 1 1 d . . . . .
H15 H 1.038919 -0.731117 0.700350 0.038 Uiso 1 1 calc R . . . .
C16 C 1.0651(3) -0.6065(3) 0.74637(14) 0.0340(9) Uani 1 1 d . . . . .
H16 H 1.059036 -0.643486 0.774668 0.041 Uiso 1 1 calc R . . . .
C17 C 1.0836(3) -0.5022(3) 0.74848(14) 0.0330(9) Uani 1 1 d . . . . .
H17 H 1.086577 -0.464599 0.777829 0.040 Uiso 1 1 calc R . . . .
C18 C 1.0984(3) -0.4497(3) 0.70674(13) 0.0278(8) Uani 1 1 d . . . . .
C19 C 1.1202(3) -0.3411(3) 0.70654(14) 0.0317(9) Uani 1 1 d . . . . .
C20 C 1.1350(3) -0.2979(3) 0.66412(15) 0.0334(9) Uani 1 1 d . . . . .
H20 H 1.148622 -0.225196 0.663465 0.040 Uiso 1 1 calc R . . . .
C21 C 1.1305(3) -0.3578(3) 0.62201(14) 0.0271(8) Uani 1 1 d . . . . .
H21 H 1.143541 -0.325617 0.594031 0.033 Uiso 1 1 calc R . . . .
C22 C 1.1074(3) -0.4634(3) 0.62044(13) 0.0239(8) Uani 1 1 d . . . . .
C23 C 1.0913(3) -0.5096(3) 0.66384(13) 0.0258(8) Uani 1 1 d . . . . .
S2 S 1.09635(12) -0.19000(11) 0.84380(5) 0.0482(4) Uani 0.842(2) 1 d D . P A 1
C24 C 1.1607(4) -0.2017(4) 0.76024(17) 0.0349(12) Uani 0.842(2) 1 d D . P A 1
H24 H 1.197291 -0.175793 0.739582 0.042 Uiso 0.842(2) 1 calc R . P A 1
C25 C 1.1548(5) -0.1416(4) 0.80337(19) 0.0482(4) Uani 0.842(2) 1 d D . P A 1
C26 C 1.1911(5) -0.0461(4) 0.8174(2) 0.0482(4) Uani 0.842(2) 1 d D . P A 1
H26 H 1.225139 -0.006600 0.799225 0.058 Uiso 0.842(2) 1 calc R . P A 1
C27 C 1.1733(4) -0.0119(5) 0.8614(2) 0.0482(4) Uani 0.842(2) 1 d D . P A 1
H27 H 1.194626 0.052512 0.876678 0.058 Uiso 0.842(2) 1 calc R . P A 1
C28 C 1.1211(4) -0.0824(4) 0.8802(2) 0.0482(4) Uani 0.842(2) 1 d D . P A 1
H28 H 1.101619 -0.072340 0.909565 0.058 Uiso 0.842(2) 1 calc R . P A 1
S2' S 1.1820(6) -0.1480(6) 0.8399(3) 0.0482(4) Uani 0.158(2) 1 d D U P A 2
C24' C 1.1017(18) -0.1863(8) 0.7424(7) 0.029(6) Uani 0.158(2) 1 d D . P A 2
H24' H 1.076712 -0.161627 0.710431 0.035 Uiso 0.158(2) 1 calc R . P A 2
C25' C 1.1202(18) -0.1109(18) 0.7839(5) 0.0482(4) Uani 0.158(2) 1 d D U P A 2
C26' C 1.0550(18) -0.0449(13) 0.7931(10) 0.0482(4) Uani 0.158(2) 1 d D U P A 2
H26' H 0.992335 -0.042746 0.778327 0.058 Uiso 0.158(2) 1 calc DR . P A 2
C27' C 1.115(2) 0.032(2) 0.8378(10) 0.0482(4) Uani 0.158(2) 1 d D U P A 2
H27' H 1.121031 0.106502 0.839129 0.058 Uiso 0.158(2) 1 calc R . P A 2
C28' C 1.155(3) -0.0437(18) 0.8724(8) 0.0482(4) Uani 0.158(2) 1 d D U P A 2
H28' H 1.164022 -0.038303 0.906706 0.058 Uiso 0.158(2) 1 calc R . P A 2
C29 C 0.9208(3) -0.2370(3) 0.56708(14) 0.0261(8) Uani 1 1 d . . . . .
H29 H 0.930753 -0.206442 0.538042 0.031 Uiso 1 1 calc R . . . .
C30 C 0.9209(3) -0.1712(3) 0.60683(15) 0.0291(9) Uani 1 1 d . . . . .
H30 H 0.933626 -0.098534 0.605045 0.035 Uiso 1 1 calc R . . . .
C31 C 0.9028(3) -0.2125(3) 0.64801(14) 0.0286(8) Uani 1 1 d . . . . .
H31 H 0.901116 -0.168251 0.674879 0.034 Uiso 1 1 calc R . . . .
C32 C 0.8865(3) -0.3207(3) 0.65073(13) 0.0235(8) Uani 1 1 d . . . . .
C33 C 0.8676(3) -0.3716(3) 0.69236(13) 0.0265(8) Uani 1 1 d . . . . .
C34 C 0.8558(3) -0.4777(3) 0.69191(13) 0.0288(9) Uani 1 1 d . . . . .
H34 H 0.840413 -0.510658 0.719102 0.035 Uiso 1 1 calc R . . . .
C35 C 0.8660(3) -0.5399(3) 0.65203(14) 0.0264(8) Uani 1 1 d . . . . .
H35 H 0.858569 -0.613789 0.653149 0.032 Uiso 1 1 calc R . . . .
C36 C 0.8868(2) -0.4943(3) 0.61136(12) 0.0210(7) Uani 1 1 d . . . . .
C37 C 0.8929(2) -0.3825(3) 0.61010(12) 0.0208(7) Uani 1 1 d . . . . .
C38 C 0.8894(3) -0.3397(4) 0.77436(16) 0.0403(11) Uani 1 1 d . . . . .
H38 H 0.924516 -0.402070 0.778134 0.048 Uiso 1 1 calc R . . . .
C39 C 0.8755(4) -0.2871(4) 0.81758(16) 0.0462(12) Uani 1 1 d . . . . .
C40 C 0.9096(4) -0.3168(5) 0.86500(18) 0.0623(17) Uani 1 1 d . . . . .
H40 H 0.945745 -0.377572 0.874084 0.075 Uiso 1 1 calc R . . . .
C41 C 0.8850(5) -0.2470(5) 0.89867(19) 0.0680(18) Uani 1 1 d . . . . .
H41 H 0.901650 -0.255991 0.932908 0.082 Uiso 1 1 calc R . . . .
C42 C 0.8351(4) -0.1665(5) 0.87652(19) 0.0595(16) Uani 1 1 d . . . . .
H42 H 0.813947 -0.110968 0.893488 0.071 Uiso 1 1 calc R . . . .
C43 C 0.8270(4) -0.8963(4) 0.6410(2) 0.0587(15) Uani 1 1 d . . . . .
H43A H 0.797808 -0.838164 0.654344 0.088 Uiso 1 1 calc GR . . . .
H43B H 0.872096 -0.929024 0.667111 0.088 Uiso 1 1 calc GR . . . .
H43C H 0.781363 -0.948408 0.626623 0.088 Uiso 1 1 calc GR . . . .
C44 C 0.8724(3) -0.8551(3) 0.60269(17) 0.0337(9) Uani 1 1 d . . . . .
C45 C 0.8583(3) -0.9064(3) 0.55824(16) 0.0357(10) Uani 1 1 d . . . . .
H45 H 0.815579 -0.962020 0.552698 0.043 Uiso 1 1 calc R . . . .
C46 C 0.9020(3) -0.8824(3) 0.52107(15) 0.0309(9) Uani 1 1 d . . . . .
C47 C 0.8806(4) -0.9472(3) 0.47539(17) 0.0428(11) Uani 1 1 d . . . . .
H47A H 0.859522 -0.901220 0.447337 0.064 Uiso 1 1 calc GR . . . .
H47B H 0.833353 -0.998270 0.477426 0.064 Uiso 1 1 calc GR . . . .
H47C H 0.935140 -0.984432 0.471646 0.064 Uiso 1 1 calc GR . . . .
C48 C 0.6061(4) -0.4325(4) 0.5425(2) 0.0554(14) Uani 1 1 d . . . . .
H48A H 0.637333 -0.412874 0.575511 0.083 Uiso 1 1 calc GR . . . .
H48B H 0.556670 -0.480960 0.543874 0.083 Uiso 1 1 calc GR . . . .
H48C H 0.581643 -0.369431 0.524361 0.083 Uiso 1 1 calc GR . . . .
C49 C 0.6714(3) -0.4849(3) 0.51744(16) 0.0323(9) Uani 1 1 d . . . . .
C50 C 0.6535(3) -0.5850(3) 0.49830(16) 0.0358(10) Uani 1 1 d . . . . .
H50 H 0.598355 -0.617213 0.500907 0.043 Uiso 1 1 calc R . . . .
C51 C 0.7111(3) -0.6419(3) 0.47540(15) 0.0303(9) Uani 1 1 d . . . . .
C52 C 0.6829(3) -0.7492(3) 0.4551(2) 0.0475(12) Uani 1 1 d . . . . .
H52A H 0.688033 -0.752566 0.421193 0.071 Uiso 1 1 calc GR . . . .
H52B H 0.620195 -0.762419 0.456904 0.071 Uiso 1 1 calc GR . . . .
H52C H 0.722258 -0.802398 0.474138 0.071 Uiso 1 1 calc GR . . . .
N7 N 0.9957(10) -0.9544(12) 0.7374(5) 0.0771(15) Uani 0.392(6) 1 d D U P B 1
C53 C 0.9650(13) -0.9488(16) 0.7719(6) 0.0771(15) Uani 0.392(6) 1 d D U P B 1
C54 C 0.9395(13) -0.9239(14) 0.8185(5) 0.0771(15) Uani 0.392(6) 1 d D U P B 1
H54A H 0.877529 -0.896763 0.811808 0.116 Uiso 0.392(6) 1 calc GR . P B 1
H54B H 0.980851 -0.870834 0.836174 0.116 Uiso 0.392(6) 1 calc GR . P B 1
H54C H 0.943234 -0.987664 0.838252 0.116 Uiso 0.392(6) 1 calc GR . P B 1
H8 H 0.959(4) -0.654(3) 0.487(2) 0.07(2) Uiso 1 1 d D . . . .
C0AA C 0.8534(7) -0.8992(9) 0.7775(4) 0.0771(15) Uani 0.608(6) 1 d D . P B 2
H0AA H 0.829508 -0.958780 0.756627 0.116 Uiso 0.608(6) 1 calc GR . P B 2
H0AB H 0.828929 -0.833699 0.761662 0.116 Uiso 0.608(6) 1 calc GR . P B 2
H0AC H 0.835627 -0.905978 0.808672 0.116 Uiso 0.608(6) 1 calc GR . P B 2
N2AA N 1.0216(7) -0.8894(8) 0.7584(4) 0.0771(15) Uani 0.608(6) 1 d D . P B 2
C1AA C 0.9569(8) -0.8978(10) 0.7863(5) 0.0771(15) Uani 0.608(6) 1 d D . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Er2 Er1 Er2 61.860(11) 3_746 . ?
Er2 Er1 H8 45.5(12) . . ?
Er2 Er1 H8 54.0(12) 3_746 . ?
O1 Er1 Er2 102.27(6) . . ?
O1 Er1 Er2 42.88(6) . 3_746 ?
O1 Er1 O3 134.54(8) . . ?
O1 Er1 N1 66.48(10) . . ?
O1 Er1 N3 109.20(10) . . ?
O1 Er1 H8 73.2(15) . . ?
O2 Er1 Er2 42.15(6) . 3_746 ?
O2 Er1 Er2 69.88(6) . . ?
O2 Er1 O1 67.69(9) . . ?
O2 Er1 O3 78.24(9) . . ?
O2 Er1 N1 108.40(10) . . ?
O2 Er1 N3 66.95(9) . . ?
O2 Er1 H8 90.3(9) . . ?
O3 Er1 Er2 91.67(6) . 3_746 ?
O3 Er1 Er2 35.56(6) . . ?
O3 Er1 N1 156.79(10) . . ?
O3 Er1 N3 82.33(9) . . ?
O3 Er1 H8 77.9(14) . . ?
O4 Er1 Er2 109.79(7) . . ?
O4 Er1 Er2 169.16(7) . 3_746 ?
O4 Er1 O1 141.10(9) . . ?
O4 Er1 O2 144.31(9) . . ?
O4 Er1 O3 83.19(9) . . ?
O4 Er1 O5 75.16(10) . . ?
O4 Er1 O8 128.03(10) . . ?
O4 Er1 N1 78.98(11) . . ?
O4 Er1 N3 80.64(10) . . ?
O4 Er1 H8 115.3(12) . . ?
O5 Er1 Er2 92.51(7) . . ?
O5 Er1 Er2 97.63(7) . 3_746 ?
O5 Er1 O1 82.13(9) . . ?
O5 Er1 O2 139.77(9) . . ?
O5 Er1 O3 108.54(9) . . ?
O5 Er1 N1 81.15(10) . . ?
O5 Er1 N3 151.81(10) . . ?
O5 Er1 H8 54.7(8) . . ?
O8 Er1 Er2 34.06(6) . . ?
O8 Er1 Er2 41.18(6) . 3_746 ?
O8 Er1 O1 72.13(8) . . ?
O8 Er1 O2 72.62(8) . . ?
O8 Er1 O3 69.49(8) . . ?
O8 Er1 O5 73.19(9) . . ?
O8 Er1 N1 133.61(9) . . ?
O8 Er1 N3 134.45(9) . . ?
O8 Er1 H8 18.5(7) . . ?
N1 Er1 Er2 108.25(8) . 3_746 ?
N1 Er1 Er2 167.64(8) . . ?
N1 Er1 H8 123.3(13) . . ?
N3 Er1 Er2 109.33(7) . . ?
N3 Er1 Er2 108.21(7) . 3_746 ?
N3 Er1 N1 80.22(10) . . ?
N3 Er1 H8 152.5(8) . . ?
Er1 Er2 Er1 118.139(10) 3_746 . ?
Er1 Er2 Er2 63.184(8) 3_746 3_746 ?
Er2 Er2 Er1 54.955(6) 3_746 . ?
O1 Er2 Er1 42.05(6) 3_746 3_746 ?
O1 Er2 Er1 154.09(6) 3_746 . ?
O1 Er2 Er2 102.76(6) 3_746 3_746 ?
O1 Er2 N5 77.23(9) 3_746 . ?
O2 Er2 Er1 41.97(6) 3_746 3_746 ?
O2 Er2 Er1 110.88(6) 3_746 . ?
O2 Er2 Er2 70.75(6) 3_746 3_746 ?
O2 Er2 O1 66.95(8) 3_746 3_746 ?
O2 Er2 N5 137.58(9) 3_746 . ?
O3 Er2 Er1 143.13(6) . 3_746 ?
O3 Er2 Er1 36.24(6) . . ?
O3 Er2 Er2 85.78(6) . 3_746 ?
O3 Er2 O1 144.20(8) . 3_746 ?
O3 Er2 O2 146.36(8) . 3_746 ?
O3 Er2 N5 67.18(9) . . ?
O6 Er2 Er1 126.11(7) . 3_746 ?
O6 Er2 Er1 114.88(7) . . ?
O6 Er2 Er2 166.65(7) . 3_746 ?
O6 Er2 O1 84.57(9) . 3_746 ?
O6 Er2 O2 122.59(9) . 3_746 ?
O6 Er2 O3 81.88(9) . . ?
O6 Er2 O7 73.75(10) . . ?
O6 Er2 O8 143.94(9) . 3_746 ?
O6 Er2 O8 140.67(9) . . ?
O6 Er2 N5 73.47(10) . . ?
O7 Er2 Er1 81.40(6) . . ?
O7 Er2 Er1 122.60(6) . 3_746 ?
O7 Er2 Er2 110.42(7) . 3_746 ?
O7 Er2 O1 122.10(9) . 3_746 ?
O7 Er2 O2 80.91(9) . 3_746 ?
O7 Er2 O3 85.37(9) . . ?
O7 Er2 O8 141.79(9) . 3_746 ?
O7 Er2 N5 139.58(10) . . ?
O8 Er2 Er1 83.90(6) 3_746 . ?
O8 Er2 Er1 91.85(6) . 3_746 ?
O8 Er2 Er1 40.36(6) 3_746 3_746 ?
O8 Er2 Er1 33.80(6) . . ?
O8 Er2 Er2 35.81(6) . 3_746 ?
O8 Er2 Er2 35.41(6) 3_746 3_746 ?
O8 Er2 O1 133.90(9) . 3_746 ?
O8 Er2 O1 70.79(9) 3_746 3_746 ?
O8 Er2 O2 71.79(8) 3_746 3_746 ?
O8 Er2 O2 77.11(8) . 3_746 ?
O8 Er2 O3 69.92(8) . . ?
O8 Er2 O3 102.77(8) 3_746 . ?
O8 Er2 O7 77.09(9) . . ?
O8 Er2 O8 71.22(10) . 3_746 ?
O8 Er2 N5 116.81(9) . . ?
O8 Er2 N5 75.62(9) 3_746 . ?
N5 Er2 Er1 95.87(7) . 3_746 ?
N5 Er2 Er1 91.55(7) . . ?
N5 Er2 Er2 97.03(7) . 3_746 ?
C14 S1 C11 91.9(3) . . ?
C39 S3 C42 91.3(2) . . ?
Er1 O1 Er2 95.07(9) . 3_746 ?
C8 O1 Er1 122.5(2) . . ?
C8 O1 Er2 140.1(2) . 3_746 ?
Er1 O2 Er2 95.88(8) . 3_746 ?
C22 O2 Er1 118.7(2) . . ?
C22 O2 Er2 144.4(2) . 3_746 ?
Er2 O3 Er1 108.20(9) . . ?
C36 O3 Er1 126.8(2) . . ?
C36 O3 Er2 117.7(2) . . ?
C44 O4 Er1 135.6(3) . . ?
C46 O5 Er1 134.6(3) . . ?
C49 O6 Er2 136.0(3) . . ?
C51 O7 Er2 135.4(3) . . ?
Er1 O8 Er2 112.13(9) . . ?
Er1 O8 Er2 98.45(9) . 3_746 ?
Er1 O8 H8 97(5) . . ?
Er2 O8 Er2 108.78(10) . 3_746 ?
Er2 O8 H8 113(5) . . ?
Er2 O8 H8 125(5) 3_746 . ?
C1 N1 Er1 126.2(3) . . ?
C1 N1 C9 118.0(3) . . ?
C9 N1 Er1 115.7(2) . . ?
C10 N2 C5 118.3(4) . . ?
C15 N3 Er1 126.5(3) . . ?
C15 N3 C23 118.6(3) . . ?
C23 N3 Er1 113.2(2) . . ?
C24 N4 C19 122.5(4) . . ?
C24' N4 C19 113.0(9) . . ?
C29 N5 Er2 128.8(2) . . ?
C29 N5 C37 117.8(3) . . ?
C37 N5 Er2 112.6(2) . . ?
C38 N6 C33 117.3(3) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(4) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 123.5(4) . . ?
C3 C4 C9 117.3(4) . . ?
C5 C4 C9 119.2(3) . . ?
N2 C5 C4 118.4(4) . . ?
C6 C5 N2 123.3(4) . . ?
C6 C5 C4 118.0(4) . . ?
C5 C6 H6 118.3 . . ?
C5 C6 C7 123.3(4) . . ?
C7 C6 H6 118.3 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.5(4) . . ?
C8 C7 H7 119.7 . . ?
O1 C8 C7 123.8(3) . . ?
O1 C8 C9 118.6(3) . . ?
C7 C8 C9 117.6(3) . . ?
N1 C9 C4 122.1(3) . . ?
N1 C9 C8 116.6(3) . . ?
C4 C9 C8 121.3(4) . . ?
N2 C10 H10 118.2 . . ?
N2 C10 C11 123.6(4) . . ?
C11 C10 H10 118.2 . . ?
C10 C11 S1 122.7(4) . . ?
C12 C11 S1 110.4(4) . . ?
C12 C11 C10 126.6(5) . . ?
C11 C12 H12 123.3 . . ?
C11 C12 C13 113.4(5) . . ?
C13 C12 H12 123.3 . . ?
C12 C13 H13 123.7 . . ?
C14 C13 C12 112.7(5) . . ?
C14 C13 H13 123.7 . . ?
S1 C14 H14 124.2 . . ?
C13 C14 S1 111.6(4) . . ?
C13 C14 H14 124.2 . . ?
N3 C15 H15 118.4 . . ?
N3 C15 C16 123.3(4) . . ?
C16 C15 H15 118.4 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.1(4) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.7(4) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 122.9(4) . . ?
C23 C18 C17 117.5(4) . . ?
C23 C18 C19 119.5(4) . . ?
N4 C19 C18 115.9(4) . . ?
C20 C19 N4 125.6(4) . . ?
C20 C19 C18 118.3(3) . . ?
C19 C20 H20 118.9 . . ?
C19 C20 C21 122.1(4) . . ?
C21 C20 H20 118.9 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
O2 C22 C21 124.6(3) . . ?
O2 C22 C23 117.9(3) . . ?
C21 C22 C23 117.5(3) . . ?
N3 C23 C18 121.6(3) . . ?
N3 C23 C22 117.2(3) . . ?
C18 C23 C22 121.2(3) . . ?
C28 S2 C25 92.0(3) . . ?
N4 C24 H24 119.0 . . ?
N4 C24 C25 122.0(5) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 S2 120.5(4) . . ?
C26 C25 S2 111.5(4) . . ?
C26 C25 C24 128.1(5) . . ?
C25 C26 H26 123.5 . . ?
C25 C26 C27 113.0(5) . . ?
C27 C26 H26 123.5 . . ?
C26 C27 H27 123.8 . . ?
C28 C27 C26 112.4(5) . . ?
C28 C27 H27 123.8 . . ?
S2 C28 H28 124.4 . . ?
C27 C28 S2 111.1(4) . . ?
C27 C28 H28 124.4 . . ?
C25' S2' C28' 97.5(11) . . ?
N4 C24' H24' 119.9 . . ?
N4 C24' C25' 120.2(16) . . ?
C25' C24' H24' 119.9 . . ?
C24' C25' S2' 121.0(15) . . ?
C26' C25' S2' 105.4(15) . . ?
C26' C25' C24' 122(2) . . ?
C25' C26' H26' 129.1 . . ?
C25' C26' C27' 102(2) . . ?
C27' C26' H26' 129.1 . . ?
C26' C27' H27' 129.5 . . ?
C28' C27' C26' 101(2) . . ?
C28' C27' H27' 129.5 . . ?
S2' C28' H28' 127.0 . . ?
C27' C28' S2' 106.0(18) . . ?
C27' C28' H28' 127.0 . . ?
N5 C29 H29 118.4 . . ?
N5 C29 C30 123.2(3) . . ?
C30 C29 H29 118.4 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(4) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(3) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C33 124.1(3) . . ?
C31 C32 C37 117.2(3) . . ?
C37 C32 C33 118.6(3) . . ?
C32 C33 N6 117.3(3) . . ?
C34 C33 N6 123.1(3) . . ?
C34 C33 C32 119.5(3) . . ?
C33 C34 H34 119.1 . . ?
C33 C34 C35 121.7(3) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(3) . . ?
C36 C35 H35 119.6 . . ?
O3 C36 C35 123.1(3) . . ?
O3 C36 C37 119.0(3) . . ?
C35 C36 C37 117.8(3) . . ?
N5 C37 C32 122.4(3) . . ?
N5 C37 C36 116.3(3) . . ?
C32 C37 C36 121.2(3) . . ?
N6 C38 H38 118.4 . . ?
N6 C38 C39 123.1(4) . . ?
C39 C38 H38 118.4 . . ?
C38 C39 S3 121.9(3) . . ?
C40 C39 S3 111.3(4) . . ?
C40 C39 C38 126.8(4) . . ?
C39 C40 H40 123.7 . . ?
C39 C40 C41 112.5(5) . . ?
C41 C40 H40 123.7 . . ?
C40 C41 H41 124.0 . . ?
C42 C41 C40 112.0(5) . . ?
C42 C41 H41 124.0 . . ?
S3 C42 H42 123.6 . . ?
C41 C42 S3 112.8(4) . . ?
C41 C42 H42 123.6 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
O4 C44 C43 116.6(4) . . ?
O4 C44 C45 124.4(4) . . ?
C45 C44 C43 119.0(4) . . ?
C44 C45 H45 117.5 . . ?
C44 C45 C46 125.0(4) . . ?
C46 C45 H45 117.5 . . ?
O5 C46 C45 125.1(4) . . ?
O5 C46 C47 116.4(4) . . ?
C45 C46 C47 118.5(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
O6 C49 C48 115.9(4) . . ?
O6 C49 C50 124.1(4) . . ?
C50 C49 C48 120.0(4) . . ?
C49 C50 H50 117.7 . . ?
C49 C50 C51 124.5(4) . . ?
C51 C50 H50 117.7 . . ?
O7 C51 C50 124.4(4) . . ?
O7 C51 C52 116.2(4) . . ?
C50 C51 C52 119.4(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N7 C53 C54 168(2) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C1AA C0AA H0AA 109.5 . . ?
C1AA C0AA H0AB 109.5 . . ?
C1AA C0AA H0AC 109.5 . . ?
N2AA C1AA C0AA 137.3(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 Er2 3.4976(4) 3_746 ?
Er1 Er2 3.8127(4) . ?
Er1 O1 2.352(3) . ?
Er1 O2 2.351(2) . ?
Er1 O3 2.373(2) . ?
Er1 O4 2.279(3) . ?
Er1 O5 2.296(3) . ?
Er1 O8 2.290(2) . ?
Er1 N1 2.521(3) . ?
Er1 N3 2.492(3) . ?
Er1 H8 2.52(6) . ?
Er2 Er2 3.7672(7) 3_746 ?
Er2 O1 2.390(2) 3_746 ?
Er2 O2 2.360(2) 3_746 ?
Er2 O3 2.334(2) . ?
Er2 O6 2.286(3) . ?
Er2 O7 2.307(3) . ?
Er2 O8 2.305(2) . ?
Er2 O8 2.328(2) 3_746 ?
Er2 N5 2.520(3) . ?
S1 C11 1.719(5) . ?
S1 C14 1.717(5) . ?
S3 C39 1.705(5) . ?
S3 C42 1.712(5) . ?
O1 C8 1.319(4) . ?
O2 C22 1.325(4) . ?
O3 C36 1.337(4) . ?
O4 C44 1.271(5) . ?
O5 C46 1.261(5) . ?
O6 C49 1.262(5) . ?
O7 C51 1.259(5) . ?
O8 H8 0.81(2) . ?
N1 C1 1.322(5) . ?
N1 C9 1.368(5) . ?
N2 C5 1.415(5) . ?
N2 C10 1.280(6) . ?
N3 C15 1.322(5) . ?
N3 C23 1.367(5) . ?
N4 C19 1.414(5) . ?
N4 C24 1.240(5) . ?
N4 C24' 1.300(10) . ?
N5 C29 1.324(5) . ?
N5 C37 1.371(4) . ?
N6 C33 1.428(5) . ?
N6 C38 1.264(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.398(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.361(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.411(6) . ?
C4 C5 1.419(6) . ?
C4 C9 1.422(5) . ?
C5 C6 1.370(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.401(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(6) . ?
C8 C9 1.429(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.446(6) . ?
C11 C12 1.365(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.410(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.346(8) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.403(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.356(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.417(6) . ?
C18 C19 1.423(6) . ?
C18 C23 1.416(5) . ?
C19 C20 1.382(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.402(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(5) . ?
C22 C23 1.429(5) . ?
S2 C25 1.711(5) . ?
S2 C28 1.704(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.459(6) . ?
C25 C26 1.358(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.401(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(6) . ?
C28 H28 0.9500 . ?
S2' C25' 1.714(10) . ?
S2' C28' 1.718(10) . ?
C24' H24' 0.9500 . ?
C24' C25' 1.494(10) . ?
C25' C26' 1.367(10) . ?
C26' H26' 0.9500 . ?
C26' C27' 1.70(4) . ?
C27' H27' 0.9500 . ?
C27' C28' 1.409(7) . ?
C28' H28' 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.400(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.360(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.407(5) . ?
C32 C33 1.428(5) . ?
C32 C37 1.413(5) . ?
C33 C34 1.363(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.414(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(5) . ?
C36 C37 1.429(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.449(6) . ?
C39 C40 1.376(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.413(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.344(8) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.503(6) . ?
C44 C45 1.388(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.396(6) . ?
C46 C47 1.505(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C49 1.498(6) . ?
C49 C50 1.389(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.401(6) . ?
C51 C52 1.507(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N7 C53 1.172(9) . ?
C53 C54 1.488(11) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C0AA C1AA 1.537(13) . ?
N2AA C1AA 1.394(16) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O1 C8 C7 178.6(3) . . . . ?
Er1 O1 C8 C9 -0.9(4) . . . . ?
Er1 O2 C22 C21 -159.7(3) . . . . ?
Er1 O2 C22 C23 21.4(4) . . . . ?
Er1 O3 C36 C35 -58.2(5) . . . . ?
Er1 O3 C36 C37 120.5(3) . . . . ?
Er1 O4 C44 C43 177.2(3) . . . . ?
Er1 O4 C44 C45 -0.6(7) . . . . ?
Er1 O5 C46 C45 -3.8(6) . . . . ?
Er1 O5 C46 C47 176.3(3) . . . . ?
Er1 N1 C1 C2 -179.4(3) . . . . ?
Er1 N1 C9 C4 178.8(3) . . . . ?
Er1 N1 C9 C8 -2.1(4) . . . . ?
Er1 N3 C15 C16 -163.4(3) . . . . ?
Er1 N3 C23 C18 162.3(3) . . . . ?
Er1 N3 C23 C22 -16.5(4) . . . . ?
Er2 O1 C8 C7 -23.6(6) 3_746 . . . ?
Er2 O1 C8 C9 156.9(3) 3_746 . . . ?
Er2 O2 C22 C21 5.2(7) 3_746 . . . ?
Er2 O2 C22 C23 -173.7(3) 3_746 . . . ?
Er2 O3 C36 C35 155.5(3) . . . . ?
Er2 O3 C36 C37 -25.8(4) . . . . ?
Er2 O6 C49 C48 165.4(3) . . . . ?
Er2 O6 C49 C50 -14.2(6) . . . . ?
Er2 O7 C51 C50 6.9(6) . . . . ?
Er2 O7 C51 C52 -172.4(3) . . . . ?
Er2 N5 C29 C30 168.7(3) . . . . ?
Er2 N5 C37 C32 -166.5(3) . . . . ?
Er2 N5 C37 C36 15.1(4) . . . . ?
S1 C11 C12 C13 0.6(6) . . . . ?
S3 C39 C40 C41 0.0(8) . . . . ?
O1 C8 C9 N1 2.0(5) . . . . ?
O1 C8 C9 C4 -178.8(3) . . . . ?
O2 C22 C23 N3 -1.9(5) . . . . ?
O2 C22 C23 C18 179.3(4) . . . . ?
O3 C36 C37 N5 5.5(5) . . . . ?
O3 C36 C37 C32 -172.9(3) . . . . ?
O4 C44 C45 C46 3.5(7) . . . . ?
O6 C49 C50 C51 1.4(7) . . . . ?
N1 C1 C2 C3 -0.3(7) . . . . ?
N2 C5 C6 C7 -174.6(4) . . . . ?
N2 C10 C11 S1 -1.1(7) . . . . ?
N2 C10 C11 C12 -174.9(5) . . . . ?
N3 C15 C16 C17 3.5(7) . . . . ?
N4 C19 C20 C21 -177.0(4) . . . . ?
N4 C24 C25 S2 4.7(9) . . . . ?
N4 C24 C25 C26 -175.2(6) . . . . ?
N4 C24' C25' S2' 11(4) . . . . ?
N4 C24' C25' C26' -126(2) . . . . ?
N5 C29 C30 C31 -2.9(6) . . . . ?
N6 C33 C34 C35 179.4(4) . . . . ?
N6 C38 C39 S3 -0.3(8) . . . . ?
N6 C38 C39 C40 -178.7(6) . . . . ?
C1 N1 C9 C4 -2.0(5) . . . . ?
C1 N1 C9 C8 177.2(3) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C2 C3 C4 C5 -177.8(4) . . . . ?
C2 C3 C4 C9 0.0(6) . . . . ?
C3 C4 C5 N2 -8.6(6) . . . . ?
C3 C4 C5 C6 177.2(4) . . . . ?
C3 C4 C9 N1 1.3(5) . . . . ?
C3 C4 C9 C8 -177.9(3) . . . . ?
C4 C5 C6 C7 -0.6(6) . . . . ?
C5 N2 C10 C11 169.1(4) . . . . ?
C5 C4 C9 N1 179.1(3) . . . . ?
C5 C4 C9 C8 0.0(5) . . . . ?
C5 C6 C7 C8 2.3(6) . . . . ?
C6 C7 C8 O1 177.8(4) . . . . ?
C6 C7 C8 C9 -2.7(6) . . . . ?
C7 C8 C9 N1 -177.6(3) . . . . ?
C7 C8 C9 C4 1.6(5) . . . . ?
C9 N1 C1 C2 1.4(6) . . . . ?
C9 C4 C5 N2 173.8(3) . . . . ?
C9 C4 C5 C6 -0.5(5) . . . . ?
C10 N2 C5 C4 151.8(4) . . . . ?
C10 N2 C5 C6 -34.3(6) . . . . ?
C10 C11 C12 C13 174.9(5) . . . . ?
C11 S1 C14 C13 0.2(5) . . . . ?
C11 C12 C13 C14 -0.4(7) . . . . ?
C12 C13 C14 S1 0.0(7) . . . . ?
C14 S1 C11 C10 -175.1(4) . . . . ?
C14 S1 C11 C12 -0.5(4) . . . . ?
C15 N3 C23 C18 -3.5(6) . . . . ?
C15 N3 C23 C22 177.7(4) . . . . ?
C15 C16 C17 C18 -4.1(7) . . . . ?
C16 C17 C18 C19 -178.4(4) . . . . ?
C16 C17 C18 C23 1.2(6) . . . . ?
C17 C18 C19 N4 -4.9(6) . . . . ?
C17 C18 C19 C20 178.8(4) . . . . ?
C17 C18 C23 N3 2.8(6) . . . . ?
C17 C18 C23 C22 -178.5(4) . . . . ?
C18 C19 C20 C21 -1.1(7) . . . . ?
C19 N4 C24 C25 176.0(5) . . . . ?
C19 N4 C24' C25' -165(2) . . . . ?
C19 C18 C23 N3 -177.7(4) . . . . ?
C19 C18 C23 C22 1.1(6) . . . . ?
C19 C20 C21 C22 2.6(7) . . . . ?
C20 C21 C22 O2 179.0(4) . . . . ?
C20 C21 C22 C23 -2.1(6) . . . . ?
C21 C22 C23 N3 179.1(4) . . . . ?
C21 C22 C23 C18 0.3(6) . . . . ?
C23 N3 C15 C16 0.4(6) . . . . ?
C23 C18 C19 N4 175.6(4) . . . . ?
C23 C18 C19 C20 -0.7(6) . . . . ?
S2 C25 C26 C27 1.0(8) . . . . ?
C24 N4 C19 C18 158.8(5) . . . . ?
C24 N4 C19 C20 -25.1(7) . . . . ?
C24 C25 C26 C27 -179.0(6) . . . . ?
C25 S2 C28 C27 -0.2(5) . . . . ?
C25 C26 C27 C28 -1.1(9) . . . . ?
C26 C27 C28 S2 0.8(7) . . . . ?
C28 S2 C25 C24 179.6(6) . . . . ?
C28 S2 C25 C26 -0.4(5) . . . . ?
S2' C25' C26' C27' 45(2) . . . . ?
C24' N4 C19 C18 -152.5(14) . . . . ?
C24' N4 C19 C20 23.5(14) . . . . ?
C24' C25' C26' C27' -172(2) . . . . ?
C25' S2' C28' C27' -14(3) . . . . ?
C25' C26' C27' C28' -56(3) . . . . ?
C26' C27' C28' S2' 38(3) . . . . ?
C28' S2' C25' C24' -166(3) . . . . ?
C28' S2' C25' C26' -22(2) . . . . ?
C29 N5 C37 C32 3.8(5) . . . . ?
C29 N5 C37 C36 -174.6(3) . . . . ?
C29 C30 C31 C32 1.7(6) . . . . ?
C30 C31 C32 C33 179.5(4) . . . . ?
C30 C31 C32 C37 2.0(6) . . . . ?
C31 C32 C33 N6 5.6(6) . . . . ?
C31 C32 C33 C34 -177.7(4) . . . . ?
C31 C32 C37 N5 -4.9(6) . . . . ?
C31 C32 C37 C36 173.4(4) . . . . ?
C32 C33 C34 C35 3.0(6) . . . . ?
C33 N6 C38 C39 -173.5(5) . . . . ?
C33 C32 C37 N5 177.4(3) . . . . ?
C33 C32 C37 C36 -4.3(6) . . . . ?
C33 C34 C35 C36 -1.2(6) . . . . ?
C34 C35 C36 O3 175.6(4) . . . . ?
C34 C35 C36 C37 -3.1(6) . . . . ?
C35 C36 C37 N5 -175.7(3) . . . . ?
C35 C36 C37 C32 5.9(5) . . . . ?
C37 N5 C29 C30 0.2(6) . . . . ?
C37 C32 C33 N6 -176.9(3) . . . . ?
C37 C32 C33 C34 -0.2(6) . . . . ?
C38 N6 C33 C32 -141.3(4) . . . . ?
C38 N6 C33 C34 42.2(6) . . . . ?
C38 C39 C40 C41 178.6(6) . . . . ?
C39 S3 C42 C41 -1.5(6) . . . . ?
C39 C40 C41 C42 -1.1(9) . . . . ?
C40 C41 C42 S3 1.7(8) . . . . ?
C42 S3 C39 C38 -177.9(5) . . . . ?
C42 S3 C39 C40 0.8(5) . . . . ?
C43 C44 C45 C46 -174.2(4) . . . . ?
C44 C45 C46 O5 -1.3(7) . . . . ?
C44 C45 C46 C47 178.6(4) . . . . ?
C48 C49 C50 C51 -178.2(4) . . . . ?
C49 C50 C51 O7 2.0(7) . . . . ?
C49 C50 C51 C52 -178.7(4) . . . . ?
