#------------------------------------------------------------------------------
#$Date: 2024-05-05 05:46:30 +0300 (Sun, 05 May 2024) $
#$Revision: 291620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/56/7715699.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_7715699
loop_
_publ_author_name
'Chen, Yun-Long'
'Feng, Min'
'Zhu, Xiaofei'
'Zheng, Zhiping'
_publ_section_title
;
 Lanthanide complexes with an azo-dye chromophore ligand: syntheses,
 crystal structures, and near-infrared luminescence by long-wavelength
 excitation.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7350
_journal_page_last               7357
_journal_paper_doi               10.1039/d4dt00577e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C52 H78 Er2 N4 O26 S14'
_chemical_formula_sum            'C56 H90 Er2 N4 O28 S16'
_chemical_formula_weight         2114.79
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-16
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-10-26 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                113.056(3)
_cell_angle_beta                 90.302(3)
_cell_angle_gamma                111.853(3)
_cell_formula_units_Z            1
_cell_length_a                   11.2494(6)
_cell_length_b                   14.5051(7)
_cell_length_c                   15.0460(8)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      70.76
_cell_measurement_theta_min      3.74
_cell_volume                     2063.6(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24195
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.998
_diffrn_reflns_theta_min         2.821
_diffrn_source_current           3.0
_diffrn_source_power             0.20958
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.526
_exptl_absorpt_correction_T_max  0.7363
_exptl_absorpt_correction_T_min  0.6056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1189 before and 0.0962 after correction.
The Ratio of minimum to maximum transmission is 0.8225.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_description       needle
_exptl_crystal_F_000             1070
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.023
_refine_diff_density_max         0.778
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0473P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5960
_reflns_number_total             7841
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00577e2.cif
_cod_data_source_block           c
_cod_depositor_comments
'Adding full bibliography for 7715696--7715701.cif.'
_cod_original_cell_volume        2063.62(19)
_cod_database_code               7715699
_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   0.811
_shelx_estimated_absorpt_t_min   0.085
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C11(H11), C13(H13), C2(H2), C9(H9), C6(H6), C5(H5), C4(H4), C3(H3)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C20(H20A,H20B,H20C), C25(H25A,H25B,H25C), C18(H18A,H18B,H18C), C23(H23A,
 H23B,H23C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.37272(3) 0.55740(3) 0.77502(2) 0.01998(11) Uani 1 1 d . . . . .
S1 S 0.13941(13) 0.95223(10) 0.71405(9) 0.0188(3) Uani 1 1 d . . . . .
S4 S 0.52436(13) 0.77045(11) 1.01086(9) 0.0209(3) Uani 1 1 d . . . . .
S2 S 0.42198(14) 0.59773(12) 0.30240(10) 0.0234(3) Uani 1 1 d . . . . .
S3 S 0.37334(14) 0.38584(12) 0.90018(10) 0.0258(3) Uani 1 1 d . . . . .
S7 S 0.68680(14) 0.69416(12) 0.74941(10) 0.0271(3) Uani 1 1 d . . . . .
S5 S 0.03031(15) 0.44454(13) 0.77857(11) 0.0329(4) Uani 1 1 d . . . . .
S6 S 0.19992(16) 0.31902(14) 0.55660(12) 0.0450(5) Uani 1 1 d . . . . .
O1 O 0.3005(4) 0.6819(3) 0.7632(3) 0.0280(9) Uani 1 1 d . . . . .
O3 O 0.0035(3) 0.8901(3) 0.7150(3) 0.0222(9) Uani 1 1 d . . . . .
O5 O 0.1526(4) 0.9946(3) 0.6398(3) 0.0245(9) Uani 1 1 d . . . . .
O4 O 0.2134(4) 1.0357(3) 0.8106(3) 0.0227(9) Uani 1 1 d . . . . .
O2 O 0.4103(4) 0.5728(3) 0.6290(3) 0.0252(9) Uani 1 1 d . . . . .
O9 O 0.4037(4) 0.4877(3) 0.8835(3) 0.0244(9) Uani 1 1 d . . . . .
O8 O 0.5257(4) 0.5605(3) 0.3047(3) 0.0228(9) Uani 1 1 d . . . . .
O10 O 0.4014(4) 0.6975(3) 0.9353(3) 0.0228(9) Uani 1 1 d . . . . .
O11 O 0.1672(4) 0.5249(3) 0.8349(3) 0.0270(9) Uani 1 1 d . . . . .
O13 O 0.5839(4) 0.6817(3) 0.8155(3) 0.0273(9) Uani 1 1 d . . . . .
N2 N 0.1844(4) 0.8322(3) 0.8246(3) 0.0189(10) Uani 1 1 d . . . . .
O7 O 0.4594(5) 0.6914(4) 0.2812(3) 0.0426(12) Uani 1 1 d . . . . .
N1 N 0.1968(4) 0.7913(4) 0.8857(3) 0.0216(10) Uani 1 1 d . . . . .
H1 H 0.234016 0.744772 0.871673 0.026 Uiso 1 1 calc R U . . .
O6 O 0.3016(4) 0.5081(4) 0.2409(3) 0.0352(11) Uani 1 1 d . . . . .
O12 O 0.2082(4) 0.4027(4) 0.6589(3) 0.0400(12) Uani 1 1 d . . . . .
C8 C 0.2102(5) 0.8532(4) 0.6755(4) 0.0174(11) Uani 1 1 d . . . . .
C16 C 0.2858(5) 0.7241(4) 0.7054(4) 0.0192(12) Uani 1 1 d . . . . .
C15 C 0.3239(5) 0.6945(4) 0.6115(4) 0.0158(11) Uani 1 1 d . . . . .
C14 C 0.3839(5) 0.6187(4) 0.5780(4) 0.0173(11) Uani 1 1 d . . . . .
C1 C 0.1492(5) 0.8231(4) 0.9751(4) 0.0207(12) Uani 1 1 d . . . . .
C11 C 0.3312(5) 0.7142(4) 0.4565(4) 0.0181(12) Uani 1 1 d . . . . .
H11 H 0.313482 0.744594 0.415064 0.022 Uiso 1 1 calc R U . . .
C12 C 0.3895(5) 0.6396(4) 0.4247(4) 0.0201(12) Uani 1 1 d . . . . .
C13 C 0.4179(5) 0.5941(4) 0.4827(4) 0.0209(12) Uani 1 1 d . . . . .
H13 H 0.460486 0.545852 0.458898 0.025 Uiso 1 1 calc R U . . .
C10 C 0.2998(5) 0.7427(4) 0.5492(4) 0.0185(12) Uani 1 1 d . . . . .
C2 C 0.1495(6) 0.7679(5) 1.0328(4) 0.0256(13) Uani 1 1 d . . . . .
H2 H 0.180573 0.711507 1.012485 0.031 Uiso 1 1 calc R U . . .
C9 C 0.2432(5) 0.8233(4) 0.5864(4) 0.0181(12) Uani 1 1 d . . . . .
H9 H 0.229154 0.855879 0.545743 0.022 Uiso 1 1 calc R U . . .
C7 C 0.2278(5) 0.8029(4) 0.7385(4) 0.0189(12) Uani 1 1 d . . . . .
C6 C 0.1014(5) 0.9042(4) 1.0024(4) 0.0219(12) Uani 1 1 d . . . . .
H6 H 0.101130 0.940626 0.962025 0.026 Uiso 1 1 calc R U . . .
C5 C 0.0538(6) 0.9309(4) 1.0905(4) 0.0242(13) Uani 1 1 d . . . . .
H5 H 0.019959 0.985543 1.110188 0.029 Uiso 1 1 calc R U . . .
C26 C 0.8356(6) 0.7519(5) 0.8319(4) 0.0324(15) Uani 1 1 d . . . . .
H26A H 0.833848 0.809518 0.893250 0.049 Uiso 1 1 calc R U . . .
H26B H 0.908239 0.783340 0.802238 0.049 Uiso 1 1 calc R U . . .
H26C H 0.846673 0.694517 0.845512 0.049 Uiso 1 1 calc R U . . .
C17 C 0.2595(6) 0.2743(5) 0.7974(4) 0.0326(15) Uani 1 1 d . . . . .
H17A H 0.184941 0.290601 0.786907 0.049 Uiso 1 1 calc R U . . .
H17B H 0.229746 0.208078 0.809193 0.049 Uiso 1 1 calc R U . . .
H17C H 0.300742 0.262271 0.739046 0.049 Uiso 1 1 calc R U . . .
C19 C 0.5692(7) 0.9012(5) 1.0098(4) 0.0351(16) Uani 1 1 d . . . . .
H19A H 0.586832 0.896215 0.944720 0.053 Uiso 1 1 calc R U . . .
H19B H 0.647444 0.954429 1.059115 0.053 Uiso 1 1 calc R U . . .
H19C H 0.497913 0.925042 1.024941 0.053 Uiso 1 1 calc R U . . .
C21 C -0.0717(6) 0.4690(6) 0.8659(5) 0.0369(16) Uani 1 1 d . . . . .
H21A H -0.060973 0.440565 0.913336 0.055 Uiso 1 1 calc R U . . .
H21B H -0.162517 0.432049 0.832528 0.055 Uiso 1 1 calc R U . . .
H21C H -0.048017 0.548101 0.900398 0.055 Uiso 1 1 calc R U . . .
C20 C 0.4715(6) 0.8012(5) 1.1264(4) 0.0317(15) Uani 1 1 d . . . . .
H20A H 0.405399 0.830201 1.126993 0.047 Uiso 1 1 calc R U . . .
H20B H 0.545848 0.856073 1.178792 0.047 Uiso 1 1 calc R U . . .
H20C H 0.434329 0.734295 1.136841 0.047 Uiso 1 1 calc R U . . .
C4 C 0.0560(6) 0.8772(5) 1.1496(4) 0.0284(14) Uani 1 1 d . . . . .
H4 H 0.024662 0.896134 1.209816 0.034 Uiso 1 1 calc R U . . .
C3 C 0.1032(6) 0.7972(5) 1.1210(4) 0.0347(15) Uani 1 1 d . . . . .
H3 H 0.104370 0.761370 1.161849 0.042 Uiso 1 1 calc R U . . .
C25 C 0.6996(6) 0.8113(5) 0.7326(5) 0.0350(15) Uani 1 1 d . . . . .
H25A H 0.620785 0.793748 0.689963 0.052 Uiso 1 1 calc R U . . .
H25B H 0.775526 0.833942 0.702177 0.052 Uiso 1 1 calc R U . . .
H25C H 0.709528 0.871113 0.796371 0.052 Uiso 1 1 calc R U . . .
C18 C 0.2687(7) 0.3941(6) 0.9879(5) 0.0430(18) Uani 1 1 d . . . . .
H18A H 0.318086 0.453509 1.051583 0.064 Uiso 1 1 calc R U . . .
H18B H 0.232387 0.324469 0.994010 0.064 Uiso 1 1 calc R U . . .
H18C H 0.197876 0.408778 0.966676 0.064 Uiso 1 1 calc R U . . .
C23 C 0.1141(7) 0.3468(6) 0.4770(5) 0.051(2) Uani 1 1 d . . . . .
H23A H 0.040492 0.360102 0.505111 0.077 Uiso 1 1 calc R U . . .
H23B H 0.081861 0.283810 0.412645 0.077 Uiso 1 1 calc R U . . .
H23C H 0.172829 0.411899 0.469413 0.077 Uiso 1 1 calc R U . . .
C22 C -0.0123(7) 0.5066(6) 0.7085(5) 0.0441(18) Uani 1 1 d . . . . .
H22A H -0.000134 0.581491 0.752240 0.066 Uiso 1 1 calc R U . . .
H22B H -0.103527 0.463595 0.676051 0.066 Uiso 1 1 calc R U . . .
H22C H 0.043486 0.508650 0.658879 0.066 Uiso 1 1 calc R U . . .
C24 C 0.0735(8) 0.1960(6) 0.5488(5) 0.065(3) Uani 1 1 d . . . . .
H24A H 0.103981 0.169464 0.591209 0.098 Uiso 1 1 calc R U . . .
H24B H 0.049241 0.140237 0.480817 0.098 Uiso 1 1 calc R U . . .
H24C H -0.002406 0.210527 0.570204 0.098 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 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -10.7818 8.7525 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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
O1 Er1 O2 70.35(13) . . ?
O1 Er1 O9 141.31(13) . . ?
O1 Er1 O8 143.75(13) . 2_666 ?
O1 Er1 O10 70.66(13) . . ?
O1 Er1 O11 73.31(14) . . ?
O1 Er1 O12 96.52(16) . . ?
O2 Er1 O8 73.40(13) . 2_666 ?
O2 Er1 O10 129.41(13) . . ?
O2 Er1 O11 125.90(13) . . ?
O9 Er1 O2 147.89(13) . . ?
O9 Er1 O8 74.73(12) . 2_666 ?
O9 Er1 O10 74.25(12) . . ?
O9 Er1 O11 79.66(13) . . ?
O8 Er1 O10 136.81(13) 2_666 . ?
O8 Er1 O11 131.92(13) 2_666 . ?
O10 Er1 O11 69.57(12) . . ?
O13 Er1 O1 91.47(15) . . ?
O13 Er1 O2 77.87(14) . . ?
O13 Er1 O9 92.97(14) . . ?
O13 Er1 O8 80.22(13) . 2_666 ?
O13 Er1 O10 72.19(13) . . ?
O13 Er1 O11 141.65(13) . . ?
O13 Er1 O12 148.50(14) . . ?
O12 Er1 O2 76.29(15) . . ?
O12 Er1 O9 99.40(15) . . ?
O12 Er1 O8 75.37(14) . 2_666 ?
O12 Er1 O10 139.08(14) . . ?
O12 Er1 O11 69.53(13) . . ?
O3 S1 C8 105.0(2) . . ?
O5 S1 O3 112.2(2) . . ?
O5 S1 O4 113.0(2) . . ?
O5 S1 C8 105.6(2) . . ?
O4 S1 O3 113.7(2) . . ?
O4 S1 C8 106.5(2) . . ?
O10 S4 C19 104.5(3) . . ?
O10 S4 C20 105.2(3) . . ?
C19 S4 C20 97.9(3) . . ?
O8 S2 C12 104.6(2) . . ?
O7 S2 O8 113.8(2) . . ?
O7 S2 O6 113.3(3) . . ?
O7 S2 C12 106.7(2) . . ?
O6 S2 O8 111.8(2) . . ?
O6 S2 C12 105.6(2) . . ?
O9 S3 C17 107.3(3) . . ?
O9 S3 C18 104.7(3) . . ?
C17 S3 C18 98.7(3) . . ?
O13 S7 C26 103.1(3) . . ?
O13 S7 C25 104.2(3) . . ?
C25 S7 C26 99.1(3) . . ?
O11 S5 C21 104.3(3) . . ?
O11 S5 C22 104.8(3) . . ?
C21 S5 C22 97.0(3) . . ?
O12 S6 C23 104.7(3) . . ?
O12 S6 C24 103.5(3) . . ?
C24 S6 C23 98.4(4) . . ?
C16 O1 Er1 142.5(3) . . ?
C14 O2 Er1 139.2(3) . . ?
S3 O9 Er1 145.9(2) . . ?
S2 O8 Er1 149.6(2) . 2_666 ?
S4 O10 Er1 128.4(2) . . ?
S5 O11 Er1 128.8(2) . . ?
S7 O13 Er1 128.9(2) . . ?
N1 N2 C7 120.3(4) . . ?
N2 N1 H1 120.6 . . ?
N2 N1 C1 118.8(4) . . ?
C1 N1 H1 120.6 . . ?
S6 O12 Er1 135.0(2) . . ?
C9 C8 S1 119.2(4) . . ?
C9 C8 C7 119.9(5) . . ?
C7 C8 S1 120.9(4) . . ?
O1 C16 C15 121.7(5) . . ?
O1 C16 C7 117.6(5) . . ?
C15 C16 C7 120.7(5) . . ?
C16 C15 C14 121.7(5) . . ?
C16 C15 C10 118.4(4) . . ?
C14 C15 C10 119.8(4) . . ?
O2 C14 C15 124.0(5) . . ?
O2 C14 C13 118.6(5) . . ?
C13 C14 C15 117.4(5) . . ?
C2 C1 N1 117.1(5) . . ?
C6 C1 N1 121.2(5) . . ?
C6 C1 C2 121.7(5) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.7(5) . . ?
C11 C12 S2 118.4(4) . . ?
C13 C12 S2 118.9(4) . . ?
C13 C12 C11 122.6(5) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 C14 120.7(5) . . ?
C12 C13 H13 119.7 . . ?
C15 C10 C9 119.0(5) . . ?
C11 C10 C15 120.7(5) . . ?
C11 C10 C9 120.3(5) . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.5(5) . . ?
C3 C2 H2 120.7 . . ?
C8 C9 C10 122.6(5) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
N2 C7 C8 116.3(5) . . ?
N2 C7 C16 124.4(5) . . ?
C16 C7 C8 119.3(5) . . ?
C1 C6 H6 120.7 . . ?
C1 C6 C5 118.7(5) . . ?
C5 C6 H6 120.7 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 119.9(5) . . ?
C4 C5 H5 120.0 . . ?
S7 C26 H26A 109.5 . . ?
S7 C26 H26B 109.5 . . ?
S7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S3 C17 H17A 109.5 . . ?
S3 C17 H17B 109.5 . . ?
S3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S4 C19 H19A 109.5 . . ?
S4 C19 H19B 109.5 . . ?
S4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S5 C21 H21A 109.5 . . ?
S5 C21 H21B 109.5 . . ?
S5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S4 C20 H20A 109.5 . . ?
S4 C20 H20B 109.5 . . ?
S4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.4(5) . . ?
C3 C4 H4 119.8 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(6) . . ?
C4 C3 H3 119.6 . . ?
S7 C25 H25A 109.5 . . ?
S7 C25 H25B 109.5 . . ?
S7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S3 C18 H18A 109.5 . . ?
S3 C18 H18B 109.5 . . ?
S3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S6 C23 H23A 109.5 . . ?
S6 C23 H23B 109.5 . . ?
S6 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S5 C22 H22A 109.5 . . ?
S5 C22 H22B 109.5 . . ?
S5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S6 C24 H24A 109.5 . . ?
S6 C24 H24B 109.5 . . ?
S6 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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 O1 2.301(4) . ?
Er1 O2 2.318(4) . ?
Er1 O9 2.315(4) . ?
Er1 O8 2.352(4) 2_666 ?
Er1 O10 2.390(3) . ?
Er1 O11 2.434(4) . ?
Er1 O13 2.281(4) . ?
Er1 O12 2.306(4) . ?
S1 O3 1.461(4) . ?
S1 O5 1.456(4) . ?
S1 O4 1.459(4) . ?
S1 C8 1.799(5) . ?
S4 O10 1.509(4) . ?
S4 C19 1.779(6) . ?
S4 C20 1.781(6) . ?
S2 O8 1.462(4) . ?
S2 O7 1.428(4) . ?
S2 O6 1.454(4) . ?
S2 C12 1.785(5) . ?
S3 O9 1.509(4) . ?
S3 C17 1.768(6) . ?
S3 C18 1.772(6) . ?
S7 O13 1.536(4) . ?
S7 C26 1.779(6) . ?
S7 C25 1.768(6) . ?
S5 O11 1.524(4) . ?
S5 C21 1.767(6) . ?
S5 C22 1.792(7) . ?
S6 O12 1.517(4) . ?
S6 C23 1.785(8) . ?
S6 C24 1.780(8) . ?
O1 C16 1.285(6) . ?
O2 C14 1.291(6) . ?
N2 N1 1.305(6) . ?
N2 C7 1.352(6) . ?
N1 H1 0.8800 . ?
N1 C1 1.420(6) . ?
C8 C9 1.339(7) . ?
C8 C7 1.455(7) . ?
C16 C15 1.425(7) . ?
C16 C7 1.447(7) . ?
C15 C14 1.428(7) . ?
C15 C10 1.446(7) . ?
C14 C13 1.427(7) . ?
C1 C2 1.393(8) . ?
C1 C6 1.391(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.398(7) . ?
C11 C10 1.380(7) . ?
C12 C13 1.380(8) . ?
C13 H13 0.9500 . ?
C10 C9 1.461(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(8) . ?
C9 H9 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.397(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.398(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.372(8) . ?
C3 H3 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 C16 C15 -1.2(9) . . . . ?
Er1 O1 C16 C7 178.3(4) . . . . ?
Er1 O2 C14 C15 7.9(9) . . . . ?
Er1 O2 C14 C13 -173.0(4) . . . . ?
S1 C8 C9 C10 -179.3(4) . . . . ?
S1 C8 C7 N2 2.1(7) . . . . ?
S1 C8 C7 C16 -179.6(4) . . . . ?
S2 C12 C13 C14 -175.0(4) . . . . ?
O1 C16 C15 C14 -1.8(8) . . . . ?
O1 C16 C15 C10 177.8(5) . . . . ?
O1 C16 C7 N2 -2.3(8) . . . . ?
O1 C16 C7 C8 179.6(5) . . . . ?
O3 S1 C8 C9 109.6(4) . . . . ?
O3 S1 C8 C7 -68.4(5) . . . . ?
O5 S1 C8 C9 -9.2(5) . . . . ?
O5 S1 C8 C7 172.8(4) . . . . ?
O4 S1 C8 C9 -129.6(4) . . . . ?
O4 S1 C8 C7 52.5(5) . . . . ?
O2 C14 C13 C12 178.8(5) . . . . ?
O8 S2 C12 C11 157.3(4) . . . . ?
O8 S2 C12 C13 -25.3(5) . . . . ?
N2 N1 C1 C2 172.3(5) . . . . ?
N2 N1 C1 C6 -6.2(8) . . . . ?
O7 S2 O8 Er1 -96.4(5) . . . 2_666 ?
O7 S2 C12 C11 36.4(5) . . . . ?
O7 S2 C12 C13 -146.2(5) . . . . ?
N1 N2 C7 C8 -179.7(5) . . . . ?
N1 N2 C7 C16 2.1(8) . . . . ?
N1 C1 C2 C3 -179.9(5) . . . . ?
N1 C1 C6 C5 179.0(5) . . . . ?
O6 S2 O8 Er1 33.6(5) . . . 2_666 ?
O6 S2 C12 C11 -84.5(5) . . . . ?
O6 S2 C12 C13 92.9(5) . . . . ?
C16 C15 C14 O2 -1.2(8) . . . . ?
C16 C15 C14 C13 179.7(5) . . . . ?
C16 C15 C10 C11 -178.0(5) . . . . ?
C16 C15 C10 C9 2.8(7) . . . . ?
C15 C16 C7 N2 177.3(5) . . . . ?
C15 C16 C7 C8 -0.8(8) . . . . ?
C15 C14 C13 C12 -2.1(8) . . . . ?
C15 C10 C9 C8 -1.3(8) . . . . ?
C14 C15 C10 C11 1.6(8) . . . . ?
C14 C15 C10 C9 -177.6(5) . . . . ?
C1 C2 C3 C4 1.2(9) . . . . ?
C1 C6 C5 C4 0.6(8) . . . . ?
C11 C12 C13 C14 2.3(8) . . . . ?
C11 C10 C9 C8 179.5(5) . . . . ?
C12 S2 O8 Er1 147.5(4) . . . 2_666 ?
C12 C11 C10 C15 -1.4(8) . . . . ?
C12 C11 C10 C9 177.8(5) . . . . ?
C10 C15 C14 O2 179.2(5) . . . . ?
C10 C15 C14 C13 0.2(7) . . . . ?
C10 C11 C12 S2 176.8(4) . . . . ?
C10 C11 C12 C13 -0.5(8) . . . . ?
C2 C1 C6 C5 0.6(8) . . . . ?
C9 C8 C7 N2 -175.8(5) . . . . ?
C9 C8 C7 C16 2.4(8) . . . . ?
C7 N2 N1 C1 -179.5(5) . . . . ?
C7 C8 C9 C10 -1.4(8) . . . . ?
C7 C16 C15 C14 178.7(5) . . . . ?
C7 C16 C15 C10 -1.8(7) . . . . ?
C6 C1 C2 C3 -1.5(9) . . . . ?
C6 C5 C4 C3 -0.8(9) . . . . ?
C5 C4 C3 C2 -0.1(10) . . . . ?
C26 S7 O13 Er1 -151.5(3) . . . . ?
C17 S3 O9 Er1 -5.7(5) . . . . ?
C19 S4 O10 Er1 106.6(3) . . . . ?
C21 S5 O11 Er1 -177.4(3) . . . . ?
C20 S4 O10 Er1 -150.8(3) . . . . ?
C25 S7 O13 Er1 105.4(3) . . . . ?
C18 S3 O9 Er1 -109.9(4) . . . . ?
C23 S6 O12 Er1 -108.8(4) . . . . ?
C22 S5 O11 Er1 -76.0(4) . . . . ?
C24 S6 O12 Er1 148.6(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 303.0 92.0 '2 C2H6OS'
2 0.000 0.500 0.500 11.7 0.0 ?
