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#$Date: 2024-05-05 05:46:30 +0300 (Sun, 05 May 2024) $
#$Revision: 291620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/56/7715698.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_7715698
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         'C32 H38 Er2 N4 O26 S4, 8(H2 O)'
_chemical_formula_sum            'C32 H54 Er2 N4 O34 S4'
_chemical_formula_weight         1501.55
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-11
_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                90
_cell_angle_beta                 107.3690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.1450(6)
_cell_length_b                   7.4186(3)
_cell_length_c                   23.3610(8)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100.05
_cell_measurement_theta_max      27.541
_cell_measurement_theta_min      2.682
_cell_volume                     2505.04(17)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.05
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0638
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30812
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.570
_diffrn_reflns_theta_min         2.682
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.602
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1151 before and 0.0710 after correction.
The Ratio of minimum to maximum transmission is 0.8278.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_description       plate
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.028
_refine_diff_density_max         1.191
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0301
_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)+(0.0229P)²+5.1978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0715
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4848
_reflns_number_total             5775
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00577e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7715696--7715701.cif.'
_cod_database_code               7715698
_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   0.906
_shelx_estimated_absorpt_t_min   0.644
_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 O(H,H) groups
2.a Free rotating group:
 O6W(H6Wa,H6Wb), O7W(H7Wa,H7Wb), O8W(H8Wa,H8Wb), O9W(H9Wa,H9Wb)
2.b Rotating group:
 O4W(H4Wa,H4Wb), O3W(H3Wa,H3Wb), O1W(H1Wa,H1Wb), O5W(H5Wa,H5Wb), O2W(H2Wa,H2Wb)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C9(H9), C6(H6), C13(H13), C11(H11), C2(H2), C3(H3), C5(H5), C4(H4)
;
_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 0.71330(2) 0.48454(2) 0.40901(2) 0.01288(6) Uani 1 1 d . . . . .
S2 S 0.45814(7) 0.88807(12) 0.60269(4) 0.01423(19) Uani 1 1 d . . . . .
S1 S 0.99611(7) 0.96553(13) 0.67016(4) 0.0167(2) Uani 1 1 d . . . . .
O1 O 0.62608(17) 0.5977(3) 0.46446(11) 0.0138(5) Uani 1 1 d . . . . .
O4 O 0.42158(18) 0.7093(3) 0.61129(11) 0.0147(5) Uani 1 1 d . . . . .
O3 O 0.39156(19) 0.9934(4) 0.55739(13) 0.0195(6) Uani 1 1 d . . . . .
O6W O 0.5707(2) 0.1286(4) 0.24978(12) 0.0211(6) Uani 1 1 d G . . . .
H6WA H 0.537134 0.194509 0.220479 0.032 Uiso 1 1 d G U . . .
H6WB H 0.537168 0.117240 0.274097 0.032 Uiso 1 1 d G U . . .
O7W O 0.8129(2) 0.3492(4) 0.24513(13) 0.0229(6) Uani 1 1 d G . . . .
H7WA H 0.849731 0.271159 0.268322 0.034 Uiso 1 1 d G U . . .
H7WB H 0.846427 0.446310 0.248043 0.034 Uiso 1 1 d G U . . .
O2 O 0.81077(19) 0.5953(4) 0.49308(12) 0.0200(6) Uani 1 1 d . . . . .
O5 O 0.4924(2) 0.9865(4) 0.65939(12) 0.0197(6) Uani 1 1 d . . . . .
O4W O 0.69929(19) 0.3647(4) 0.31497(11) 0.0199(6) Uani 1 1 d . . . . .
H4WA H 0.703870 0.444267 0.286225 0.030 Uiso 1 1 d R U . . .
H4WB H 0.642168 0.336340 0.293295 0.030 Uiso 1 1 d R U . . .
O3W O 0.58188(19) 0.6443(4) 0.34464(11) 0.0193(6) Uani 1 1 d . . . . .
H3WA H 0.581900 0.756956 0.356302 0.029 Uiso 1 1 d R U . . .
H3WB H 0.551780 0.611446 0.310342 0.029 Uiso 1 1 d R U . . .
O8W O 0.9002(2) 0.9728(4) 0.44645(15) 0.0304(7) Uani 1 1 d G . . . .
H8WA H 0.941504 0.893408 0.464691 0.046 Uiso 1 1 d G U . . .
H8WB H 0.920550 1.014827 0.417911 0.046 Uiso 1 1 d G U . . .
O9W O 1.0208(2) 0.6371(4) 0.45452(13) 0.0248(6) Uani 1 1 d G . . . .
H9WA H 1.072555 0.577817 0.468506 0.037 Uiso 1 1 d G U . . .
H9WB H 1.029248 0.703478 0.425882 0.037 Uiso 1 1 d G U . . .
O6 O 0.9988(2) 1.1516(4) 0.65030(12) 0.0253(7) Uani 1 1 d . . . . .
O7 O 0.9928(2) 0.9569(4) 0.73113(12) 0.0290(7) Uani 1 1 d . . . . .
N2 N 0.4636(2) 0.7256(4) 0.48566(13) 0.0134(6) Uani 1 1 d . . . . .
O1W O 0.7614(2) 0.2099(4) 0.45995(12) 0.0206(6) Uani 1 1 d . . . . .
H1WA H 0.802726 0.156078 0.446067 0.031 Uiso 1 1 d R U . . .
H1WB H 0.719227 0.125280 0.453358 0.031 Uiso 1 1 d R U . . .
O5W O 0.86812(19) 0.4217(4) 0.40486(12) 0.0208(6) Uani 1 1 d . . . . .
H5WA H 0.897382 0.524001 0.404250 0.031 Uiso 1 1 d R U . . .
H5WB H 0.865609 0.370382 0.370423 0.031 Uiso 1 1 d R U . . .
O2W O 0.7604(2) 0.7521(4) 0.37579(14) 0.0322(8) Uani 1 1 d . . . . .
H2WA H 0.798326 0.833373 0.397271 0.048 Uiso 1 1 d R U . . .
H2WB H 0.744210 0.795548 0.339100 0.048 Uiso 1 1 d R U . . .
N1 N 0.4531(2) 0.6488(4) 0.43376(13) 0.0135(6) Uani 1 1 d . . . . .
H1 H 0.502414 0.615049 0.424000 0.016 Uiso 1 1 calc R U . . .
O8 O 1.0703(2) 0.8580(4) 0.65922(14) 0.0303(7) Uani 1 1 d . . . . .
C7 C 0.5493(3) 0.7517(5) 0.52299(15) 0.0129(7) Uani 1 1 d . . . . .
C9 C 0.6407(3) 0.8972(5) 0.61477(16) 0.0156(8) Uani 1 1 d . . . . .
H9 H 0.643878 0.962200 0.650352 0.019 Uiso 1 1 calc R U . . .
C15 C 0.7226(3) 0.7518(5) 0.54926(15) 0.0123(7) Uani 1 1 d . . . . .
C10 C 0.7255(3) 0.8557(5) 0.60106(16) 0.0147(8) Uani 1 1 d . . . . .
C6 C 0.2843(3) 0.6712(5) 0.40485(17) 0.0185(8) Uani 1 1 d . . . . .
H6 H 0.286851 0.734128 0.440726 0.022 Uiso 1 1 calc R U . . .
C13 C 0.8902(3) 0.7709(5) 0.57515(16) 0.0145(7) Uani 1 1 d . . . . .
H13 H 0.946800 0.746474 0.566967 0.017 Uiso 1 1 calc R U . . .
C8 C 0.5573(3) 0.8461(5) 0.57845(16) 0.0138(7) Uani 1 1 d . . . . .
C12 C 0.8905(3) 0.8745(5) 0.62460(16) 0.0153(8) Uani 1 1 d . . . . .
C11 C 0.8096(3) 0.9151(5) 0.63889(16) 0.0162(8) Uani 1 1 d . . . . .
H11 H 0.812074 0.982403 0.673931 0.019 Uiso 1 1 calc R U . . .
C1 C 0.3647(3) 0.6185(5) 0.39289(16) 0.0148(8) Uani 1 1 d . . . . .
C16 C 0.6337(3) 0.6958(5) 0.51035(15) 0.0120(7) Uani 1 1 d . . . . .
C2 C 0.3622(3) 0.5286(5) 0.33992(17) 0.0185(8) Uani 1 1 d . . . . .
H2 H 0.417981 0.495968 0.331847 0.022 Uiso 1 1 calc R U . . .
C14 C 0.8070(3) 0.7016(5) 0.53700(16) 0.0140(7) Uani 1 1 d . . . . .
C3 C 0.2768(3) 0.4875(6) 0.29911(18) 0.0238(9) Uani 1 1 d . . . . .
H3 H 0.274137 0.424552 0.263221 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1997(3) 0.6300(6) 0.36314(19) 0.0232(9) Uani 1 1 d . . . . .
H5 H 0.143829 0.665304 0.370621 0.028 Uiso 1 1 calc R U . . .
C4 C 0.1960(3) 0.5374(6) 0.31050(19) 0.0247(9) Uani 1 1 d . . . . .
H4 H 0.137941 0.508934 0.282531 0.030 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'
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
O1 Er1 O4 74.42(9) . 3_666 ?
O1 Er1 O4W 141.07(9) . . ?
O1 Er1 O3W 70.25(9) . . ?
O1 Er1 O1W 100.14(9) . . ?
O1 Er1 O5W 146.09(9) . . ?
O1 Er1 O2W 99.44(11) . . ?
O2 Er1 O1 72.92(9) . . ?
O2 Er1 O4 133.42(9) . 3_666 ?
O2 Er1 O4W 145.47(10) . . ?
O2 Er1 O3W 124.93(10) . . ?
O2 Er1 O1W 81.43(10) . . ?
O2 Er1 O5W 73.26(10) . . ?
O2 Er1 O2W 77.92(11) . . ?
O4W Er1 O4 75.77(9) . 3_666 ?
O4W Er1 O3W 76.89(9) . . ?
O4W Er1 O1W 94.23(10) . . ?
O4W Er1 O5W 72.80(9) . . ?
O3W Er1 O4 71.34(9) . 3_666 ?
O3W Er1 O5W 134.20(10) . . ?
O1W Er1 O4 72.66(9) . 3_666 ?
O1W Er1 O3W 144.00(10) . . ?
O1W Er1 O5W 72.40(10) . . ?
O5W Er1 O4 130.32(9) . 3_666 ?
O2W Er1 O4 140.07(9) . 3_666 ?
O2W Er1 O4W 87.78(11) . . ?
O2W Er1 O3W 69.56(10) . . ?
O2W Er1 O1W 145.81(11) . . ?
O2W Er1 O5W 75.70(11) . . ?
O4 S2 C8 105.82(16) . . ?
O3 S2 O4 112.09(16) . . ?
O3 S2 O5 111.84(17) . . ?
O3 S2 C8 109.25(17) . . ?
O5 S2 O4 111.80(16) . . ?
O5 S2 C8 105.62(17) . . ?
O6 S1 O8 111.4(2) . . ?
O6 S1 C12 105.98(17) . . ?
O7 S1 O6 111.61(19) . . ?
O7 S1 O8 113.80(19) . . ?
O7 S1 C12 106.61(19) . . ?
O8 S1 C12 106.90(18) . . ?
C16 O1 Er1 140.5(2) . . ?
S2 O4 Er1 146.66(16) . 3_666 ?
H6WA O6W H6WB 104.4 . . ?
H7WA O7W H7WB 104.5 . . ?
C14 O2 Er1 137.7(2) . . ?
Er1 O4W H4WA 116.3 . . ?
Er1 O4W H4WB 115.4 . . ?
H4WA O4W H4WB 90.5 . . ?
Er1 O3W H3WA 110.4 . . ?
Er1 O3W H3WB 124.7 . . ?
H3WA O3W H3WB 121.8 . . ?
H8WA O8W H8WB 104.4 . . ?
H9WA O9W H9WB 104.6 . . ?
N1 N2 C7 119.5(3) . . ?
Er1 O1W H1WA 110.5 . . ?
Er1 O1W H1WB 115.5 . . ?
H1WA O1W H1WB 99.9 . . ?
Er1 O5W H5WA 109.4 . . ?
Er1 O5W H5WB 110.0 . . ?
H5WA O5W H5WB 104.0 . . ?
Er1 O2W H2WA 127.6 . . ?
Er1 O2W H2WB 128.0 . . ?
H2WA O2W H2WB 104.4 . . ?
N2 N1 H1 119.1 . . ?
N2 N1 C1 121.7(3) . . ?
C1 N1 H1 119.1 . . ?
N2 C7 C8 117.3(3) . . ?
N2 C7 C16 124.3(3) . . ?
C8 C7 C16 118.4(3) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.9(3) . . ?
C10 C15 C16 118.6(3) . . ?
C10 C15 C14 120.3(3) . . ?
C14 C15 C16 121.1(3) . . ?
C15 C10 C9 119.9(3) . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 C15 120.2(4) . . ?
C1 C6 H6 120.7 . . ?
C1 C6 C5 118.6(4) . . ?
C5 C6 H6 120.7 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.7(4) . . ?
C14 C13 H13 119.6 . . ?
C7 C8 S2 121.0(3) . . ?
C9 C8 S2 118.1(3) . . ?
C9 C8 C7 120.8(3) . . ?
C13 C12 S1 119.4(3) . . ?
C13 C12 C11 122.3(3) . . ?
C11 C12 S1 118.3(3) . . ?
C10 C11 C12 118.9(3) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C6 C1 N1 122.2(3) . . ?
C6 C1 C2 121.4(4) . . ?
C2 C1 N1 116.4(3) . . ?
O1 C16 C7 118.1(3) . . ?
O1 C16 C15 121.9(3) . . ?
C15 C16 C7 120.1(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 H2 120.5 . . ?
O2 C14 C15 124.1(3) . . ?
O2 C14 C13 118.5(3) . . ?
C13 C14 C15 117.4(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C6 C5 H5 119.7 . . ?
C6 C5 C4 120.7(4) . . ?
C4 C5 H5 119.7 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.269(3) . ?
Er1 O4 2.426(3) 3_666 ?
Er1 O2 2.232(3) . ?
Er1 O4W 2.320(3) . ?
Er1 O3W 2.417(3) . ?
Er1 O1W 2.362(3) . ?
Er1 O5W 2.421(3) . ?
Er1 O2W 2.320(3) . ?
S2 O4 1.474(3) . ?
S2 O3 1.453(3) . ?
S2 O5 1.465(3) . ?
S2 C8 1.784(4) . ?
S1 O6 1.460(3) . ?
S1 O7 1.441(3) . ?
S1 O8 1.462(3) . ?
S1 C12 1.769(4) . ?
O1 C16 1.272(4) . ?
O6W H6WA 0.8711 . ?
O6W H6WB 0.8719 . ?
O7W H7WA 0.8717 . ?
O7W H7WB 0.8720 . ?
O2 C14 1.309(4) . ?
O4W H4WA 0.9120 . ?
O4W H4WB 0.8874 . ?
O3W H3WA 0.8793 . ?
O3W H3WB 0.8313 . ?
O8W H8WA 0.8723 . ?
O8W H8WB 0.8718 . ?
O9W H9WA 0.8725 . ?
O9W H9WB 0.8704 . ?
N2 N1 1.306(4) . ?
N2 C7 1.343(5) . ?
O1W H1WA 0.8821 . ?
O1W H1WB 0.8754 . ?
O5W H5WA 0.8809 . ?
O5W H5WB 0.8807 . ?
O2W H2WA 0.8794 . ?
O2W H2WB 0.8794 . ?
N1 H1 0.8800 . ?
N1 C1 1.412(5) . ?
C7 C8 1.446(5) . ?
C7 C16 1.456(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.447(5) . ?
C9 C8 1.349(5) . ?
C15 C10 1.424(5) . ?
C15 C16 1.443(5) . ?
C15 C14 1.441(5) . ?
C10 C11 1.387(5) . ?
C6 H6 0.9500 . ?
C6 C1 1.383(6) . ?
C6 C5 1.393(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.386(5) . ?
C13 C14 1.405(5) . ?
C12 C11 1.395(6) . ?
C11 H11 0.9500 . ?
C1 C2 1.397(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.395(6) . ?
C4 H4 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6W H6WA O6 0.87 1.94 2.782(4) 162.3 4_575 yes
O6W H6WB O5 0.87 1.90 2.712(4) 153.6 3_666 yes
O7W H7WA O8 0.87 2.01 2.850(4) 162.7 3_766 yes
O7W H7WB O6W 0.87 1.83 2.700(4) 171.2 2_655 yes
O4W H4WA O7W 0.91 2.26 2.704(4) 109.7 . yes
O3W H3WA O5 0.88 2.19 2.952(4) 145.4 3_676 yes
O3W H3WB O7 0.83 1.87 2.698(4) 175.1 4_575 yes
O8W H8WA O9W 0.87 2.30 3.061(4) 146.0 . yes
O8W H8WB O8 0.87 2.07 2.920(5) 163.2 3_776 yes
O9W H9WA O2 0.87 2.15 3.019(4) 172.2 3_766 yes
O9W H9WB O6 0.87 2.01 2.848(4) 160.3 3_776 yes
O1W H1WA O8W 0.88 2.00 2.830(4) 155.2 1_545 yes
O1W H1WB O3 0.88 1.84 2.691(4) 162.2 3_666 yes
O5W H5WA O9W 0.88 2.07 2.765(4) 135.6 . yes
O5W H5WB O8 0.88 2.17 2.872(4) 136.8 3_766 yes
O2W H2WA O8W 0.88 1.93 2.793(5) 168.2 . yes
O2W H2WB O7W 0.88 1.94 2.804(4) 167.0 2_655 yes
N1 H1 O1 0.88 1.83 2.530(4) 134.6 . yes
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 C7 170.9(2) . . . . ?
Er1 O1 C16 C15 -9.0(6) . . . . ?
Er1 O2 C14 C15 15.2(6) . . . . ?
Er1 O2 C14 C13 -165.3(3) . . . . ?
S1 C12 C11 C10 175.3(3) . . . . ?
O4 S2 C8 C7 61.9(3) . . . . ?
O4 S2 C8 C9 -115.0(3) . . . . ?
O3 S2 O4 Er1 -11.9(3) . . . 3_666 ?
O3 S2 C8 C7 -59.0(3) . . . . ?
O3 S2 C8 C9 124.2(3) . . . . ?
O5 S2 O4 Er1 114.6(3) . . . 3_666 ?
O5 S2 C8 C7 -179.5(3) . . . . ?
O5 S2 C8 C9 3.7(3) . . . . ?
O6 S1 C12 C13 98.1(3) . . . . ?
O6 S1 C12 C11 -79.8(3) . . . . ?
O7 S1 C12 C13 -142.9(3) . . . . ?
O7 S1 C12 C11 39.2(4) . . . . ?
N2 N1 C1 C6 1.2(5) . . . . ?
N2 N1 C1 C2 -177.4(3) . . . . ?
N2 C7 C8 S2 11.5(5) . . . . ?
N2 C7 C8 C9 -171.8(3) . . . . ?
N2 C7 C16 O1 -8.5(5) . . . . ?
N2 C7 C16 C15 171.3(3) . . . . ?
N1 N2 C7 C8 176.7(3) . . . . ?
N1 N2 C7 C16 -1.5(5) . . . . ?
N1 C1 C2 C3 177.1(3) . . . . ?
O8 S1 C12 C13 -20.8(4) . . . . ?
O8 S1 C12 C11 161.3(3) . . . . ?
C7 N2 N1 C1 -179.9(3) . . . . ?
C9 C10 C11 C12 -179.6(3) . . . . ?
C15 C10 C11 C12 1.3(5) . . . . ?
C10 C9 C8 S2 174.9(3) . . . . ?
C10 C9 C8 C7 -1.9(6) . . . . ?
C10 C15 C16 O1 -177.6(3) . . . . ?
C10 C15 C16 C7 2.6(5) . . . . ?
C10 C15 C14 O2 174.6(3) . . . . ?
C10 C15 C14 C13 -4.9(5) . . . . ?
C6 C1 C2 C3 -1.6(6) . . . . ?
C6 C5 C4 C3 -0.6(6) . . . . ?
C13 C12 C11 C10 -2.5(6) . . . . ?
C8 S2 O4 Er1 -130.9(3) . . . 3_666 ?
C8 C7 C16 O1 173.3(3) . . . . ?
C8 C7 C16 C15 -6.9(5) . . . . ?
C8 C9 C10 C15 -2.6(6) . . . . ?
C8 C9 C10 C11 178.2(4) . . . . ?
C12 C13 C14 O2 -175.8(3) . . . . ?
C12 C13 C14 C15 3.8(5) . . . . ?
C1 C6 C5 C4 0.1(6) . . . . ?
C1 C2 C3 C4 1.0(6) . . . . ?
C16 C7 C8 S2 -170.2(3) . . . . ?
C16 C7 C8 C9 6.5(5) . . . . ?
C16 C15 C10 C9 2.2(5) . . . . ?
C16 C15 C10 C11 -178.7(3) . . . . ?
C16 C15 C14 O2 -4.2(6) . . . . ?
C16 C15 C14 C13 176.3(3) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C14 C15 C10 C9 -176.7(3) . . . . ?
C14 C15 C10 C11 2.5(5) . . . . ?
C14 C15 C16 O1 1.2(5) . . . . ?
C14 C15 C16 C7 -178.6(3) . . . . ?
C14 C13 C12 S1 -177.9(3) . . . . ?
C14 C13 C12 C11 -0.1(6) . . . . ?
C5 C6 C1 N1 -177.5(3) . . . . ?
C5 C6 C1 C2 1.1(6) . . . . ?
