#------------------------------------------------------------------------------
#$Date: 2021-12-06 12:48:52 +0200 (Mon, 06 Dec 2021) $
#$Revision: 271134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/55/1565563.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_1565563
loop_
_publ_author_name
'Liu, Bin'
'Jin, Hong'
'Kuang, Ze-An'
'Chen, Xin'
'Meng, Yin-Shan'
'Lin, Shijing'
'Liu, Shan-Shan'
_publ_section_title
;
 Bifunctional sulfur-ligated erbium complex: Crystal structure, magnetic
 and luminescent properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119297
_journal_paper_doi               10.1016/j.ica.2019.119297
_journal_volume                  501
_journal_year                    2020
_chemical_formula_sum            'C47 H40 Er N3 O4 S2'
_chemical_formula_weight         942.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.024(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0752(3)
_cell_length_b                   20.5757(4)
_cell_length_c                   17.6406(4)
_cell_measurement_reflns_used    8029
_cell_measurement_temperature    180.0(2)
_cell_measurement_theta_max      28.9940
_cell_measurement_theta_min      2.0820
_cell_volume                     4190.86(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28734
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.531
_diffrn_reflns_theta_min         2.023
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         10521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0628
_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)+(0.0279P)²+0.6483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0839
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7470
_reflns_number_total             10521
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Er.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565563
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.57713(2) 0.25390(2) 0.75383(2) 0.02331(5) Uani 1 1 d . . . . .
S1 S 0.34033(7) 0.21645(4) 0.68947(5) 0.02910(19) Uani 1 1 d . . . . .
S2 S 0.40757(7) 0.35394(4) 0.71059(5) 0.0327(2) Uani 1 1 d . . . . .
O1 O 0.59043(19) 0.18093(10) 0.66070(12) 0.0298(5) Uani 1 1 d . . . . .
O2 O 0.64534(19) 0.30873(10) 0.66302(12) 0.0306(5) Uani 1 1 d . . . . .
O3 O 0.76440(19) 0.22246(11) 0.80526(13) 0.0334(5) Uani 1 1 d . . . . .
O4 O 0.67053(19) 0.34042(11) 0.82514(12) 0.0323(5) Uani 1 1 d . . . . .
N1 N 0.1884(2) 0.31424(13) 0.65217(16) 0.0340(7) Uani 1 1 d . . . . .
N2 N 0.5101(2) 0.25315(11) 0.87775(15) 0.0261(6) Uani 1 1 d . . . . .
N3 N 0.5724(2) 0.14362(12) 0.81682(14) 0.0260(6) Uani 1 1 d . . . . .
C1 C 0.3007(3) 0.29702(15) 0.68208(17) 0.0284(7) Uani 1 1 d . . . . .
C2 C 0.1524(3) 0.38284(17) 0.6427(2) 0.0512(11) Uani 1 1 d . . . . .
H2A H 0.0843 0.3870 0.5973 0.061 Uiso 1 1 calc R U . . .
H2B H 0.2137 0.4086 0.6325 0.061 Uiso 1 1 calc R U . . .
C3 C 0.1253(4) 0.4090(2) 0.7156(3) 0.0775(15) Uani 1 1 d . . . . .
H3A H 0.0585 0.3872 0.7222 0.116 Uiso 1 1 calc R U . . .
H3B H 0.1100 0.4548 0.7093 0.116 Uiso 1 1 calc R U . . .
H3C H 0.1903 0.4017 0.7615 0.116 Uiso 1 1 calc R U . . .
C4 C 0.0944(3) 0.26620(18) 0.6266(2) 0.0421(9) Uani 1 1 d . . . . .
H4A H 0.0248 0.2834 0.6360 0.051 Uiso 1 1 calc R U . . .
H4B H 0.1160 0.2269 0.6578 0.051 Uiso 1 1 calc R U . . .
C5 C 0.0693(4) 0.24962(19) 0.5387(3) 0.0584(12) Uani 1 1 d . . . . .
H5A H 0.0513 0.2887 0.5078 0.088 Uiso 1 1 calc R U . . .
H5B H 0.0047 0.2203 0.5232 0.088 Uiso 1 1 calc R U . . .
H5C H 0.1362 0.2294 0.5300 0.088 Uiso 1 1 calc R U . . .
C6 C 0.4864(3) 0.30709(16) 0.91170(18) 0.0314(8) Uani 1 1 d . . . . .
H6 H 0.5056 0.3470 0.8943 0.038 Uiso 1 1 calc R U . . .
C7 C 0.4337(3) 0.30606(18) 0.97242(19) 0.0364(8) Uani 1 1 d . . . . .
H7 H 0.4186 0.3448 0.9946 0.044 Uiso 1 1 calc R U . . .
C8 C 0.4046(3) 0.24857(17) 0.99917(18) 0.0374(9) Uani 1 1 d . . . . .
H8 H 0.3691 0.2478 1.0394 0.045 Uiso 1 1 calc R U . . .
C9 C 0.4285(3) 0.19027(17) 0.96571(18) 0.0309(8) Uani 1 1 d . . . . .
C10 C 0.4830(3) 0.19501(15) 0.90529(17) 0.0247(7) Uani 1 1 d . . . . .
C11 C 0.5137(3) 0.13684(15) 0.87137(17) 0.0256(7) Uani 1 1 d . . . . .
C12 C 0.4859(3) 0.07581(16) 0.89655(18) 0.0318(8) Uani 1 1 d . . . . .
C13 C 0.4250(3) 0.07314(18) 0.9548(2) 0.0397(9) Uani 1 1 d . . . . .
H13 H 0.4022 0.0330 0.9694 0.048 Uiso 1 1 calc R U . . .
C14 C 0.4000(3) 0.12730(19) 0.98886(19) 0.0399(9) Uani 1 1 d . . . . .
H14 H 0.3635 0.1238 1.0283 0.048 Uiso 1 1 calc R U . . .
C15 C 0.5223(3) 0.02067(16) 0.86389(19) 0.0379(9) Uani 1 1 d . . . . .
H15 H 0.5016 -0.0205 0.8766 0.045 Uiso 1 1 calc R U . . .
C16 C 0.5882(3) 0.02742(16) 0.81343(19) 0.0357(8) Uani 1 1 d . . . . .
H16 H 0.6170 -0.0088 0.7940 0.043 Uiso 1 1 calc R U . . .
C17 C 0.6113(3) 0.09001(15) 0.79169(18) 0.0312(8) Uani 1 1 d . . . . .
H17 H 0.6566 0.0944 0.7575 0.037 Uiso 1 1 calc R U . . .
C18 C 0.6579(3) 0.17496(15) 0.61722(18) 0.0274(7) Uani 1 1 d . . . . .
C19 C 0.6735(3) 0.10716(16) 0.59169(18) 0.0308(8) Uani 1 1 d . . . . .
C20 C 0.5987(3) 0.05908(17) 0.6016(2) 0.0422(9) Uani 1 1 d . . . . .
H20 H 0.5367 0.0704 0.6201 0.051 Uiso 1 1 calc R U . . .
C21 C 0.6137(4) -0.00545(18) 0.5846(2) 0.0513(11) Uani 1 1 d . . . . .
H21 H 0.5637 -0.0371 0.5930 0.062 Uiso 1 1 calc R U . . .
C22 C 0.7037(4) -0.02223(19) 0.5551(2) 0.0552(11) Uani 1 1 d . . . . .
H22 H 0.7151 -0.0655 0.5440 0.066 Uiso 1 1 calc R U . . .
C23 C 0.7763(4) 0.0249(2) 0.5424(3) 0.0621(13) Uani 1 1 d . . . . .
H23 H 0.8355 0.0136 0.5211 0.074 Uiso 1 1 calc R U . . .
C24 C 0.7622(3) 0.08890(19) 0.5609(2) 0.0502(11) Uani 1 1 d . . . . .
H24 H 0.8129 0.1203 0.5526 0.060 Uiso 1 1 calc R U . . .
C25 C 0.7121(3) 0.22740(16) 0.5932(2) 0.0312(8) Uani 1 1 d . . . . .
H25 H 0.7598 0.2190 0.5614 0.037 Uiso 1 1 calc R U . . .
C26 C 0.6990(3) 0.29218(16) 0.61396(18) 0.0274(7) Uani 1 1 d . . . . .
C27 C 0.7503(3) 0.34589(15) 0.57806(18) 0.0290(7) Uani 1 1 d . . . . .
C28 C 0.7689(3) 0.40600(17) 0.6155(2) 0.0383(9) Uani 1 1 d . . . . .
H28 H 0.7489 0.4121 0.6621 0.046 Uiso 1 1 calc R U . . .
C29 C 0.8166(3) 0.45692(18) 0.5845(2) 0.0467(10) Uani 1 1 d . . . . .
H29 H 0.8292 0.4967 0.6106 0.056 Uiso 1 1 calc R U . . .
C30 C 0.8454(3) 0.44887(19) 0.5150(2) 0.0470(10) Uani 1 1 d . . . . .
H30 H 0.8779 0.4831 0.4944 0.056 Uiso 1 1 calc R U . . .
C31 C 0.8259(3) 0.39001(19) 0.4763(2) 0.0442(9) Uani 1 1 d . . . . .
H31 H 0.8442 0.3847 0.4290 0.053 Uiso 1 1 calc R U . . .
C32 C 0.7791(3) 0.33876(17) 0.50731(19) 0.0351(8) Uani 1 1 d . . . . .
H32 H 0.7667 0.2991 0.4808 0.042 Uiso 1 1 calc R U . . .
C33 C 0.8572(3) 0.25513(16) 0.81542(19) 0.0337(8) Uani 1 1 d . . . . .
C34 C 0.9621(3) 0.21731(18) 0.81286(19) 0.0356(8) Uani 1 1 d . . . . .
C35 C 0.9479(3) 0.15322(19) 0.7881(2) 0.0489(10) Uani 1 1 d . . . . .
H35 H 0.8743 0.1348 0.7740 0.059 Uiso 1 1 calc R U . . .
C36 C 1.0418(4) 0.1161(2) 0.7840(3) 0.0591(12) Uani 1 1 d . . . . .
H36 H 1.0314 0.0729 0.7682 0.071 Uiso 1 1 calc R U . . .
C37 C 1.1504(4) 0.1436(2) 0.8035(2) 0.0574(12) Uani 1 1 d . . . . .
H37 H 1.2135 0.1190 0.8004 0.069 Uiso 1 1 calc R U . . .
C38 C 1.1657(3) 0.2070(2) 0.8274(2) 0.0524(11) Uani 1 1 d . . . . .
H38 H 1.2393 0.2254 0.8403 0.063 Uiso 1 1 calc R U . . .
C39 C 1.0732(3) 0.24388(19) 0.8326(2) 0.0437(10) Uani 1 1 d . . . . .
H39 H 1.0847 0.2868 0.8495 0.052 Uiso 1 1 calc R U . . .
C40 C 0.8646(3) 0.32249(17) 0.8274(2) 0.0369(8) Uani 1 1 d . . . . .
H40 H 0.9353 0.3426 0.8321 0.044 Uiso 1 1 calc R U . . .
C41 C 0.7723(3) 0.36144(16) 0.83276(19) 0.0325(8) Uani 1 1 d . . . . .
C42 C 0.7894(3) 0.43287(16) 0.84657(19) 0.0354(8) Uani 1 1 d . . . . .
C43 C 0.6924(3) 0.47327(17) 0.8276(2) 0.0390(9) Uani 1 1 d . . . . .
H43 H 0.6190 0.4552 0.8076 0.047 Uiso 1 1 calc R U . . .
C44 C 0.7036(3) 0.53966(18) 0.8380(2) 0.0483(10) Uani 1 1 d . . . . .
H44 H 0.6382 0.5660 0.8243 0.058 Uiso 1 1 calc R U . . .
C45 C 0.8120(3) 0.56715(18) 0.8686(2) 0.0537(11) Uani 1 1 d . . . . .
H45 H 0.8194 0.6119 0.8760 0.064 Uiso 1 1 calc R U . . .
C46 C 0.9081(4) 0.52851(19) 0.8880(3) 0.0619(13) Uani 1 1 d . . . . .
H46 H 0.9808 0.5471 0.9091 0.074 Uiso 1 1 calc R U . . .
C47 C 0.8984(3) 0.46174(18) 0.8766(2) 0.0519(11) Uani 1 1 d . . . . .
H47 H 0.9647 0.4361 0.8891 0.062 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Er Er -0.2586 4.9576 '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
O1 Er1 O3 80.05(8) . .
O1 Er1 O4 142.12(8) . .
O3 Er1 O4 74.21(8) . .
O1 Er1 O2 72.79(8) . .
O3 Er1 O2 84.27(8) . .
O4 Er1 O2 77.35(8) . .
O1 Er1 N3 74.94(8) . .
O3 Er1 N3 73.58(8) . .
O4 Er1 N3 121.90(8) . .
O2 Er1 N3 143.43(8) . .
O1 Er1 N2 136.64(8) . .
O3 Er1 N2 100.66(8) . .
O4 Er1 N2 76.16(8) . .
O2 Er1 N2 150.51(8) . .
N3 Er1 N2 64.16(8) . .
O1 Er1 S2 118.89(6) . .
O3 Er1 S2 150.19(6) . .
O4 Er1 S2 77.52(6) . .
O2 Er1 S2 80.49(6) . .
N3 Er1 S2 131.17(6) . .
N2 Er1 S2 81.36(6) . .
O1 Er1 S1 78.94(6) . .
O3 Er1 S1 147.79(6) . .
O4 Er1 S1 134.93(6) . .
O2 Er1 S1 112.12(6) . .
N3 Er1 S1 77.54(6) . .
N2 Er1 S1 78.85(6) . .
S2 Er1 S1 62.00(2) . .
C1 S1 Er1 89.65(12) . .
C1 S2 Er1 90.30(11) . .
C18 O1 Er1 133.8(2) . .
C26 O2 Er1 134.5(2) . .
C33 O3 Er1 129.7(2) . .
C41 O4 Er1 129.1(2) . .
C1 N1 C4 122.6(3) . .
C1 N1 C2 121.7(3) . .
C4 N1 C2 115.7(3) . .
C6 N2 C10 117.7(3) . .
C6 N2 Er1 123.1(2) . .
C10 N2 Er1 118.71(19) . .
C17 N3 C11 117.4(3) . .
C17 N3 Er1 122.9(2) . .
C11 N3 Er1 119.06(19) . .
N1 C1 S2 121.4(2) . .
N1 C1 S1 120.5(3) . .
S2 C1 S1 118.0(2) . .
N1 C2 C3 112.0(3) . .
N1 C2 H2A 109.2 . .
C3 C2 H2A 109.2 . .
N1 C2 H2B 109.2 . .
C3 C2 H2B 109.2 . .
H2A C2 H2B 107.9 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N1 C4 C5 111.5(3) . .
N1 C4 H4A 109.3 . .
C5 C4 H4A 109.3 . .
N1 C4 H4B 109.3 . .
C5 C4 H4B 109.3 . .
H4A C4 H4B 108.0 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N2 C6 C7 122.6(3) . .
N2 C6 H6 118.7 . .
C7 C6 H6 118.7 . .
C8 C7 C6 120.1(3) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C7 C8 C9 119.5(3) . .
C7 C8 H8 120.2 . .
C9 C8 H8 120.2 . .
C8 C9 C10 117.2(3) . .
C8 C9 C14 123.9(3) . .
C10 C9 C14 118.8(3) . .
N2 C10 C9 122.8(3) . .
N2 C10 C11 117.7(3) . .
C9 C10 C11 119.5(3) . .
N3 C11 C12 122.5(3) . .
N3 C11 C10 117.5(3) . .
C12 C11 C10 119.9(3) . .
C15 C12 C11 117.5(3) . .
C15 C12 C13 123.7(3) . .
C11 C12 C13 118.8(3) . .
C14 C13 C12 121.4(3) . .
C14 C13 H13 119.3 . .
C12 C13 H13 119.3 . .
C13 C14 C9 121.4(3) . .
C13 C14 H14 119.3 . .
C9 C14 H14 119.3 . .
C16 C15 C12 120.0(3) . .
C16 C15 H15 120.0 . .
C12 C15 H15 120.0 . .
C15 C16 C17 118.4(3) . .
C15 C16 H16 120.8 . .
C17 C16 H16 120.8 . .
N3 C17 C16 123.9(3) . .
N3 C17 H17 118.0 . .
C16 C17 H17 118.0 . .
O1 C18 C25 123.2(3) . .
O1 C18 C19 115.4(3) . .
C25 C18 C19 121.3(3) . .
C20 C19 C24 117.5(3) . .
C20 C19 C18 119.0(3) . .
C24 C19 C18 123.4(3) . .
C19 C20 C21 121.8(4) . .
C19 C20 H20 119.1 . .
C21 C20 H20 119.1 . .
C22 C21 C20 119.3(4) . .
C22 C21 H21 120.4 . .
C20 C21 H21 120.4 . .
C23 C22 C21 119.9(4) . .
C23 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
C22 C23 C24 120.5(4) . .
C22 C23 H23 119.7 . .
C24 C23 H23 119.7 . .
C23 C24 C19 120.9(4) . .
C23 C24 H24 119.5 . .
C19 C24 H24 119.5 . .
C18 C25 C26 123.9(3) . .
C18 C25 H25 118.0 . .
C26 C25 H25 118.0 . .
O2 C26 C25 123.5(3) . .
O2 C26 C27 116.6(3) . .
C25 C26 C27 119.9(3) . .
C28 C27 C32 118.1(3) . .
C28 C27 C26 119.1(3) . .
C32 C27 C26 122.9(3) . .
C29 C28 C27 121.0(3) . .
C29 C28 H28 119.5 . .
C27 C28 H28 119.5 . .
C30 C29 C28 120.2(4) . .
C30 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
C31 C30 C29 119.7(4) . .
C31 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
C32 C31 C30 120.4(4) . .
C32 C31 H31 119.8 . .
C30 C31 H31 119.8 . .
C31 C32 C27 120.7(3) . .
C31 C32 H32 119.7 . .
C27 C32 H32 119.7 . .
O3 C33 C40 123.9(3) . .
O3 C33 C34 116.0(3) . .
C40 C33 C34 120.1(3) . .
C35 C34 C39 118.3(4) . .
C35 C34 C33 118.5(3) . .
C39 C34 C33 123.2(3) . .
C36 C35 C34 120.9(4) . .
C36 C35 H35 119.5 . .
C34 C35 H35 119.5 . .
C37 C36 C35 119.6(4) . .
C37 C36 H36 120.2 . .
C35 C36 H36 120.2 . .
C36 C37 C38 120.2(4) . .
C36 C37 H37 119.9 . .
C38 C37 H37 119.9 . .
C39 C38 C37 120.5(4) . .
C39 C38 H38 119.8 . .
C37 C38 H38 119.8 . .
C38 C39 C34 120.5(4) . .
C38 C39 H39 119.7 . .
C34 C39 H39 119.7 . .
C41 C40 C33 124.1(3) . .
C41 C40 H40 117.9 . .
C33 C40 H40 117.9 . .
O4 C41 C40 124.2(3) . .
O4 C41 C42 115.8(3) . .
C40 C41 C42 120.0(3) . .
C43 C42 C47 117.9(3) . .
C43 C42 C41 118.7(3) . .
C47 C42 C41 123.3(3) . .
C44 C43 C42 121.0(3) . .
C44 C43 H43 119.5 . .
C42 C43 H43 119.5 . .
C45 C44 C43 120.2(4) . .
C45 C44 H44 119.9 . .
C43 C44 H44 119.9 . .
C46 C45 C44 119.8(4) . .
C46 C45 H45 120.1 . .
C44 C45 H45 120.1 . .
C45 C46 C47 120.7(4) . .
C45 C46 H46 119.6 . .
C47 C46 H46 119.6 . .
C46 C47 C42 120.3(4) . .
C46 C47 H47 119.8 . .
C42 C47 H47 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O1 2.266(2) .
Er1 O3 2.270(2) .
Er1 O4 2.279(2) .
Er1 O2 2.300(2) .
Er1 N3 2.535(2) .
Er1 N2 2.544(3) .
Er1 S2 2.8454(8) .
Er1 S1 2.8562(8) .
S1 C1 1.720(3) .
S2 C1 1.706(3) .
O1 C18 1.278(4) .
O2 C26 1.270(4) .
O3 C33 1.274(4) .
O4 C41 1.272(4) .
N1 C1 1.351(4) .
N1 C4 1.473(4) .
N1 C2 1.472(4) .
N2 C6 1.331(4) .
N2 C10 1.367(4) .
N3 C17 1.325(4) .
N3 C11 1.359(4) .
C2 C3 1.515(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 C5 1.528(5) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.397(5) .
C6 H6 0.9300 .
C7 C8 1.358(5) .
C7 H7 0.9300 .
C8 C9 1.403(5) .
C8 H8 0.9300 .
C9 C10 1.411(4) .
C9 C14 1.430(5) .
C10 C11 1.435(4) .
C11 C12 1.405(4) .
C12 C15 1.400(5) .
C12 C13 1.429(5) .
C13 C14 1.342(5) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.363(5) .
C15 H15 0.9300 .
C16 C17 1.395(4) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C25 1.391(4) .
C18 C19 1.495(4) .
C19 C20 1.384(5) .
C19 C24 1.387(5) .
C20 C21 1.384(5) .
C20 H20 0.9300 .
C21 C22 1.379(5) .
C21 H21 0.9300 .
C22 C23 1.368(6) .
C22 H22 0.9300 .
C23 C24 1.380(5) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.403(5) .
C25 H25 0.9300 .
C26 C27 1.495(4) .
C27 C28 1.389(4) .
C27 C32 1.398(4) .
C28 C29 1.383(5) .
C28 H28 0.9300 .
C29 C30 1.379(5) .
C29 H29 0.9300 .
C30 C31 1.376(5) .
C30 H30 0.9300 .
C31 C32 1.382(5) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C40 1.401(4) .
C33 C34 1.498(5) .
C34 C35 1.384(5) .
C34 C39 1.395(5) .
C35 C36 1.386(5) .
C35 H35 0.9300 .
C36 C37 1.377(6) .
C36 H36 0.9300 .
C37 C38 1.368(6) .
C37 H37 0.9300 .
C38 C39 1.376(5) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 C41 1.398(5) .
C40 H40 0.9300 .
C41 C42 1.494(4) .
C42 C43 1.395(5) .
C42 C47 1.400(5) .
C43 C44 1.380(5) .
C43 H43 0.9300 .
C44 C45 1.382(5) .
C44 H44 0.9300 .
C45 C46 1.365(5) .
C45 H45 0.9300 .
C46 C47 1.388(5) .
C46 H46 0.9300 .
C47 H47 0.9300 .
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
C4 N1 C1 S2 179.6(2) . . . .
C2 N1 C1 S2 -0.1(4) . . . .
C4 N1 C1 S1 1.7(4) . . . .
C2 N1 C1 S1 -178.0(3) . . . .
Er1 S2 C1 N1 -179.3(2) . . . .
Er1 S2 C1 S1 -1.40(17) . . . .
Er1 S1 C1 N1 179.4(2) . . . .
Er1 S1 C1 S2 1.39(17) . . . .
C1 N1 C2 C3 -90.4(4) . . . .
C4 N1 C2 C3 89.9(4) . . . .
C1 N1 C4 C5 -91.3(4) . . . .
C2 N1 C4 C5 88.3(4) . . . .
C10 N2 C6 C7 -1.2(5) . . . .
Er1 N2 C6 C7 170.4(2) . . . .
N2 C6 C7 C8 0.0(5) . . . .
C6 C7 C8 C9 0.4(5) . . . .
C7 C8 C9 C10 0.3(5) . . . .
C7 C8 C9 C14 -179.2(3) . . . .
C6 N2 C10 C9 2.0(4) . . . .
Er1 N2 C10 C9 -169.9(2) . . . .
C6 N2 C10 C11 -177.0(3) . . . .
Er1 N2 C10 C11 11.1(3) . . . .
C8 C9 C10 N2 -1.6(4) . . . .
C14 C9 C10 N2 178.0(3) . . . .
C8 C9 C10 C11 177.4(3) . . . .
C14 C9 C10 C11 -3.1(4) . . . .
C17 N3 C11 C12 -5.0(4) . . . .
Er1 N3 C11 C12 166.2(2) . . . .
C17 N3 C11 C10 173.1(3) . . . .
Er1 N3 C11 C10 -15.7(3) . . . .
N2 C10 C11 N3 3.0(4) . . . .
C9 C10 C11 N3 -176.1(3) . . . .
N2 C10 C11 C12 -178.9(3) . . . .
C9 C10 C11 C12 2.1(4) . . . .
N3 C11 C12 C15 0.7(5) . . . .
C10 C11 C12 C15 -177.3(3) . . . .
N3 C11 C12 C13 179.4(3) . . . .
C10 C11 C12 C13 1.3(4) . . . .
C15 C12 C13 C14 174.7(3) . . . .
C11 C12 C13 C14 -3.9(5) . . . .
C12 C13 C14 C9 3.0(5) . . . .
C8 C9 C14 C13 -180.0(3) . . . .
C10 C9 C14 C13 0.5(5) . . . .
C11 C12 C15 C16 3.9(5) . . . .
C13 C12 C15 C16 -174.7(3) . . . .
C12 C15 C16 C17 -4.1(5) . . . .
C11 N3 C17 C16 4.9(5) . . . .
Er1 N3 C17 C16 -165.9(2) . . . .
C15 C16 C17 N3 -0.4(5) . . . .
Er1 O1 C18 C25 -28.2(4) . . . .
Er1 O1 C18 C19 153.2(2) . . . .
O1 C18 C19 C20 13.3(4) . . . .
C25 C18 C19 C20 -165.4(3) . . . .
O1 C18 C19 C24 -164.3(3) . . . .
C25 C18 C19 C24 17.0(5) . . . .
C24 C19 C20 C21 2.6(5) . . . .
C18 C19 C20 C21 -175.1(3) . . . .
C19 C20 C21 C22 -1.7(6) . . . .
C20 C21 C22 C23 -0.5(6) . . . .
C21 C22 C23 C24 1.8(7) . . . .
C22 C23 C24 C19 -0.9(7) . . . .
C20 C19 C24 C23 -1.2(6) . . . .
C18 C19 C24 C23 176.4(4) . . . .
O1 C18 C25 C26 0.2(5) . . . .
C19 C18 C25 C26 178.8(3) . . . .
Er1 O2 C26 C25 12.8(5) . . . .
Er1 O2 C26 C27 -166.86(19) . . . .
C18 C25 C26 O2 7.0(5) . . . .
C18 C25 C26 C27 -173.3(3) . . . .
O2 C26 C27 C28 19.5(4) . . . .
C25 C26 C27 C28 -160.2(3) . . . .
O2 C26 C27 C32 -159.5(3) . . . .
C25 C26 C27 C32 20.9(5) . . . .
C32 C27 C28 C29 -1.3(5) . . . .
C26 C27 C28 C29 179.7(3) . . . .
C27 C28 C29 C30 0.7(5) . . . .
C28 C29 C30 C31 0.4(5) . . . .
C29 C30 C31 C32 -0.9(5) . . . .
C30 C31 C32 C27 0.4(5) . . . .
C28 C27 C32 C31 0.7(5) . . . .
C26 C27 C32 C31 179.7(3) . . . .
Er1 O3 C33 C40 27.7(5) . . . .
Er1 O3 C33 C34 -151.5(2) . . . .
O3 C33 C34 C35 9.7(5) . . . .
C40 C33 C34 C35 -169.5(3) . . . .
O3 C33 C34 C39 -171.7(3) . . . .
C40 C33 C34 C39 9.1(5) . . . .
C39 C34 C35 C36 0.8(6) . . . .
C33 C34 C35 C36 179.5(3) . . . .
C34 C35 C36 C37 -1.1(6) . . . .
C35 C36 C37 C38 0.6(6) . . . .
C36 C37 C38 C39 0.3(6) . . . .
C37 C38 C39 C34 -0.6(6) . . . .
C35 C34 C39 C38 0.1(5) . . . .
C33 C34 C39 C38 -178.6(3) . . . .
O3 C33 C40 C41 2.6(6) . . . .
C34 C33 C40 C41 -178.2(3) . . . .
Er1 O4 C41 C40 -28.5(5) . . . .
Er1 O4 C41 C42 150.2(2) . . . .
C33 C40 C41 O4 -2.1(6) . . . .
C33 C40 C41 C42 179.3(3) . . . .
O4 C41 C42 C43 -18.5(5) . . . .
C40 C41 C42 C43 160.3(3) . . . .
O4 C41 C42 C47 162.6(3) . . . .
C40 C41 C42 C47 -18.7(5) . . . .
C47 C42 C43 C44 0.1(5) . . . .
C41 C42 C43 C44 -178.9(3) . . . .
C42 C43 C44 C45 -0.9(6) . . . .
C43 C44 C45 C46 0.6(6) . . . .
C44 C45 C46 C47 0.6(7) . . . .
C45 C46 C47 C42 -1.3(7) . . . .
C43 C42 C47 C46 1.0(6) . . . .
C41 C42 C47 C46 180.0(4) . . . .
