#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:04:00 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230033 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/74/7047452.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_7047452
loop_
_publ_author_name
'Zouzou, Amina'
'Beghidja, Adel'
'Long, Jérôme'
'Beghidja, Chahrazed'
'Gándara, Felipe'
'Guari, Yannick'
'Larionova, Joulia'
_publ_section_title
;
 Synthesis, structure and magnetic investigations of dinuclear lanthanide
 complexes based on 2-ethoxycinnamate.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13647
_journal_page_last               13656
_journal_paper_doi               10.1039/c8dt03020k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C35.6 H39.8 Er N0.6 O11 S0.4'
_chemical_formula_sum            'C35.6 H39.8 Er N0.6 O11 S0.4'
_chemical_formula_weight         832.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-06-16
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-06-21 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                110.89(2)
_cell_angle_beta                 103.676(16)
_cell_angle_gamma                95.403(14)
_cell_formula_units_Z            2
_cell_length_a                   8.432(5)
_cell_length_b                   14.743(9)
_cell_length_c                   16.443(11)
_cell_measurement_reflns_used    8233
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      65.998
_cell_measurement_theta_min      3.016
_cell_volume                     1819(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20588
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        65.884
_diffrn_reflns_theta_max         65.884
_diffrn_reflns_theta_min         3.006
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    4.986
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1089 before and 0.0752 after correction.
The Ratio of minimum to maximum transmission is 0.7887.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         6156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0444
_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)+(0.0894P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1334
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5202
_reflns_number_total             6156
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03020k2.cif
_cod_data_source_block           em58
_cod_depositor_comments
'Adding full bibliography for 7047449--7047454.cif.'
_cod_original_formula_sum        'C35.60 H39.80 Er N0.60 O11 S0.40'
_cod_database_code               7047452
_shelx_shelxl_version_number     2017/1
_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   0.635
_shelx_estimated_absorpt_t_min   0.435
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: S1(0.4) N1(0.6) C36(0.6) H36(0.6) H35A(0.4) H35B(0.4) H35C(0.4)
 C37(0.6) H37A(0.6) H37B(0.6) H37C(0.6) C34(0.4) H34A(0.4) H34B(0.4) H34C(0.4)
3.a Rotating group:
 O1W(H1WA,H1WB)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C21(H21A,H21B), C32(H32A,H32B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29),
  C30(H30), C36(H36)
3.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C), C34(H34A,H34B,H34C)
;
_olex2_submission_original_sample_id EM58
_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.63152(3) 0.91025(2) 0.42282(2) 0.02384(13) Uani 1 1 d . . . .
S1 S 0.9304(6) 0.7651(3) 0.4632(3) 0.0360(9) Uani 0.4 1 d . P A 1
O1 O 0.6658(5) 0.7950(3) 0.2818(3) 0.0423(10) Uani 1 1 d . . . .
O1W O 0.8214(4) 1.0488(3) 0.5358(3) 0.0329(8) Uani 1 1 d . . . .
H1WA H 0.902298 1.030979 0.567372 0.049 Uiso 1 1 d GR . . .
H1WB H 0.774868 1.081779 0.576582 0.049 Uiso 1 1 d GR . . .
O2 O 0.8599(4) 0.9302(3) 0.3634(3) 0.0301(8) Uani 1 1 d . . . .
O3 O 0.7744(6) 0.5822(3) -0.0122(3) 0.0468(11) Uani 1 1 d . . . .
O4 O 0.5005(5) 0.7469(3) 0.4040(3) 0.0378(9) Uani 1 1 d . . . .
O5 O 0.3406(4) 0.8371(2) 0.3543(3) 0.0284(8) Uani 1 1 d . . . .
O6 O 0.2848(6) 0.4095(3) 0.3313(4) 0.0585(14) Uani 1 1 d . . . .
O7 O 0.4668(5) 1.0092(3) 0.6815(3) 0.0364(9) Uani 1 1 d . . . .
O8 O 0.5251(4) 0.9478(3) 0.5509(3) 0.0304(8) Uani 1 1 d . . . .
O9 O 0.7896(6) 0.8757(3) 0.9008(3) 0.0481(11) Uani 1 1 d . . . .
O10 O 0.8390(5) 0.8436(3) 0.4944(3) 0.0399(10) Uani 1 1 d . . . .
N1 N 0.9901(13) 0.7304(7) 0.5187(7) 0.048(2) Uani 0.6 1 d . P A 2
C1 C 0.8033(6) 0.8460(4) 0.2942(4) 0.0277(11) Uani 1 1 d . . . .
C2 C 0.9110(7) 0.8167(4) 0.2341(4) 0.0356(13) Uani 1 1 d . . . .
H2 H 1.011914 0.859583 0.250367 0.043 Uiso 1 1 calc R . . .
C3 C 0.8779(7) 0.7354(4) 0.1593(4) 0.0333(12) Uani 1 1 d . . . .
H3 H 0.776521 0.692421 0.141361 0.040 Uiso 1 1 calc R . . .
C4 C 0.9904(8) 0.7089(4) 0.1029(4) 0.0364(13) Uani 1 1 d . . . .
C5 C 1.1556(8) 0.7608(5) 0.1324(4) 0.0409(14) Uani 1 1 d . . . .
H5 H 1.194974 0.811028 0.190242 0.049 Uiso 1 1 calc R . . .
C6 C 1.2606(9) 0.7402(6) 0.0789(5) 0.0525(17) Uani 1 1 d . . . .
H6 H 1.368818 0.776403 0.099755 0.063 Uiso 1 1 calc R . . .
C7 C 1.2030(10) 0.6644(6) -0.0069(5) 0.0557(18) Uani 1 1 d . . . .
H7 H 1.273941 0.649721 -0.043348 0.067 Uiso 1 1 calc R . . .
C8 C 1.0445(9) 0.6112(5) -0.0389(5) 0.0503(17) Uani 1 1 d . . . .
H8 H 1.008382 0.560920 -0.096715 0.060 Uiso 1 1 calc R . . .
C9 C 0.9349(8) 0.6318(4) 0.0151(4) 0.0375(13) Uani 1 1 d . . . .
C10 C 0.7127(10) 0.5057(5) -0.1027(5) 0.0542(17) Uani 1 1 d . . . .
H10A H 0.781060 0.455610 -0.109762 0.065 Uiso 1 1 calc R . . .
H10B H 0.716657 0.533744 -0.147519 0.065 Uiso 1 1 calc R . . .
C11 C 0.5355(10) 0.4599(6) -0.1167(6) 0.066(2) Uani 1 1 d . . . .
H11A H 0.492389 0.408653 -0.176569 0.100 Uiso 1 1 calc GR . . .
H11B H 0.468630 0.509827 -0.110076 0.100 Uiso 1 1 calc GR . . .
H11C H 0.532821 0.432150 -0.072222 0.100 Uiso 1 1 calc GR . . .
C12 C 0.3597(7) 0.7555(4) 0.3647(4) 0.0289(11) Uani 1 1 d . . . .
C13 C 0.2127(7) 0.6756(4) 0.3283(4) 0.0374(13) Uani 1 1 d . . . .
H13 H 0.110175 0.686429 0.301345 0.045 Uiso 1 1 calc R . . .
C14 C 0.2230(7) 0.5875(4) 0.3330(4) 0.0341(12) Uani 1 1 d . . . .
H14 H 0.327957 0.579494 0.360031 0.041 Uiso 1 1 calc R . . .
C15 C 0.0861(8) 0.5020(4) 0.3000(4) 0.0359(13) Uani 1 1 d . . . .
C16 C -0.0803(8) 0.5088(4) 0.2716(5) 0.0414(14) Uani 1 1 d . . . .
H16 H -0.106034 0.568816 0.271659 0.050 Uiso 1 1 calc R . . .
C17 C -0.2083(9) 0.4279(5) 0.2432(5) 0.0513(17) Uani 1 1 d . . . .
H17 H -0.318628 0.434301 0.226260 0.062 Uiso 1 1 calc R . . .
C18 C -0.1709(9) 0.3387(5) 0.2405(5) 0.0545(18) Uani 1 1 d . . . .
H18 H -0.256437 0.284223 0.220576 0.065 Uiso 1 1 calc R . . .
C19 C -0.0061(10) 0.3286(5) 0.2671(5) 0.0512(17) Uani 1 1 d . . . .
H19 H 0.018363 0.267188 0.263112 0.061 Uiso 1 1 calc R . . .
C20 C 0.1211(8) 0.4107(4) 0.2997(5) 0.0398(14) Uani 1 1 d . . . .
C21 C 0.3339(11) 0.3200(6) 0.3318(7) 0.073(3) Uani 1 1 d . . . .
H21A H 0.319594 0.273948 0.270069 0.087 Uiso 1 1 calc R . . .
H21B H 0.265701 0.289476 0.358657 0.087 Uiso 1 1 calc R . . .
C22 C 0.5075(12) 0.3433(8) 0.3845(10) 0.103(4) Uani 1 1 d . . . .
H22A H 0.574118 0.372836 0.357152 0.154 Uiso 1 1 calc GR . . .
H22B H 0.542769 0.283681 0.385894 0.154 Uiso 1 1 calc GR . . .
H22C H 0.520445 0.388814 0.445497 0.154 Uiso 1 1 calc GR . . .
C23 C 0.5585(7) 0.9643(4) 0.6366(4) 0.0273(11) Uani 1 1 d . . . .
C24 C 0.7098(7) 0.9377(4) 0.6801(4) 0.0353(13) Uani 1 1 d . . . .
H24 H 0.777647 0.910704 0.644406 0.042 Uiso 1 1 calc R . . .
C25 C 0.7565(8) 0.9493(4) 0.7664(4) 0.0356(13) Uani 1 1 d . . . .
H25 H 0.682318 0.967778 0.800314 0.043 Uiso 1 1 calc R . . .
C26 C 0.9203(8) 0.9345(4) 0.8127(4) 0.0402(14) Uani 1 1 d . . . .
C27 C 1.0625(9) 0.9553(5) 0.7895(5) 0.0500(16) Uani 1 1 d . . . .
H27 H 1.053092 0.975823 0.741522 0.060 Uiso 1 1 calc R . . .
C28 C 1.2170(10) 0.9471(6) 0.8338(6) 0.0601(19) Uani 1 1 d . . . .
H28 H 1.309795 0.959740 0.815315 0.072 Uiso 1 1 calc R . . .
C29 C 1.2302(10) 0.9193(6) 0.9073(6) 0.064(2) Uani 1 1 d . . . .
H29 H 1.334356 0.916488 0.940317 0.077 Uiso 1 1 calc R . . .
C30 C 1.0917(10) 0.8958(5) 0.9318(5) 0.0573(19) Uani 1 1 d . . . .
H30 H 1.102668 0.875594 0.979994 0.069 Uiso 1 1 calc R . . .
C31 C 0.9338(8) 0.9021(4) 0.8844(5) 0.0449(15) Uani 1 1 d . . . .
C32 C 0.7947(10) 0.8271(6) 0.9645(6) 0.060(2) Uani 1 1 d . . . .
H32A H 0.856010 0.873176 1.025677 0.073 Uiso 1 1 calc R . . .
H32B H 0.850202 0.771337 0.948095 0.073 Uiso 1 1 calc R . . .
C33 C 0.6235(12) 0.7928(8) 0.9610(8) 0.090(3) Uani 1 1 d . . . .
H33A H 0.559038 0.755812 0.898818 0.135 Uiso 1 1 calc GR . . .
H33B H 0.575713 0.848873 0.987132 0.135 Uiso 1 1 calc GR . . .
H33C H 0.623535 0.751338 0.994623 0.135 Uiso 1 1 calc GR . . .
C36 C 0.8533(16) 0.7568(8) 0.4792(8) 0.038(2) Uani 0.6 1 d . P A 2
H36 H 0.764302 0.706815 0.438032 0.045 Uiso 0.6 1 calc R P A 2
C35 C 1.1276(9) 0.7987(6) 0.5678(7) 0.064(2) Uani 1 1 d . . . .
H35A H 1.172787 0.868319 0.591562 0.096 Uiso 0.4 1 calc GR P A 1
H35B H 1.209727 0.761990 0.548931 0.096 Uiso 0.4 1 calc GR P A 1
H35C H 1.096668 0.782216 0.614173 0.096 Uiso 0.4 1 calc GR P A 1
C37 C 0.9926(19) 0.6273(9) 0.5046(10) 0.061(3) Uani 0.6 1 d . P A 2
H37A H 1.072652 0.604812 0.472990 0.092 Uiso 0.6 1 calc GR P A 2
H37B H 0.884268 0.587524 0.469209 0.092 Uiso 0.6 1 calc GR P A 2
H37C H 1.022543 0.621620 0.562451 0.092 Uiso 0.6 1 calc GR P A 2
C34 C 0.818(2) 0.6574(13) 0.4671(18) 0.066(6) Uani 0.4 1 d . P A 1
H34A H 0.777808 0.676891 0.519604 0.099 Uiso 0.4 1 calc GR P A 1
H34B H 0.890485 0.611689 0.470605 0.099 Uiso 0.4 1 calc GR P A 1
H34C H 0.725316 0.626271 0.413136 0.099 Uiso 0.4 1 calc GR P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -9.4367 3.9380 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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 O7 78.80(15) . 2_676
O1 Er1 O8 129.83(15) . 2_676
O1 Er1 C23 102.68(17) . 2_676
O1W Er1 O1 128.53(13) . .
O1W Er1 O2 74.51(13) . .
O1W Er1 O4 138.60(15) . .
O1W Er1 O5 144.11(12) . .
O1W Er1 O7 96.32(15) . 2_676
O1W Er1 O8 75.56(13) . .
O1W Er1 O8 74.18(13) . 2_676
O1W Er1 O10 75.62(14) . .
O1W Er1 C23 90.11(15) . 2_676
O2 Er1 O1 54.43(13) . .
O2 Er1 O4 120.82(13) . .
O2 Er1 O5 133.83(14) . .
O2 Er1 O7 76.01(13) . 2_676
O2 Er1 O8 114.37(12) . 2_676
O2 Er1 C23 98.94(14) . 2_676
O4 Er1 O1 74.22(15) . .
O4 Er1 O7 123.93(14) . 2_676
O4 Er1 O8 120.93(12) . 2_676
O4 Er1 C23 121.04(14) . 2_676
O5 Er1 O1 84.81(14) . .
O5 Er1 O4 54.14(12) . .
O5 Er1 O7 75.47(13) . 2_676
O5 Er1 O8 73.35(12) . 2_676
O5 Er1 C23 66.91(13) . 2_676
O7 Er1 O8 52.43(13) 2_676 2_676
O7 Er1 C23 26.38(14) 2_676 2_676
O8 Er1 O1 152.05(13) . .
O8 Er1 O2 148.81(13) . .
O8 Er1 O4 77.93(14) . .
O8 Er1 O5 77.08(13) . .
O8 Er1 O7 116.06(13) . 2_676
O8 Er1 O8 64.71(14) . 2_676
O8 Er1 C23 89.69(14) . 2_676
O8 Er1 C23 27.19(15) 2_676 2_676
O10 Er1 O1 84.71(16) . .
O10 Er1 O2 75.03(14) . .
O10 Er1 O4 72.79(14) . .
O10 Er1 O5 126.77(13) . .
O10 Er1 O7 151.04(14) . 2_676
O10 Er1 O8 89.25(14) . .
O10 Er1 O8 144.08(14) . 2_676
O10 Er1 C23 165.49(15) . 2_676
O10 S1 C35 103.3(4) . .
O10 S1 C34 105.3(7) . .
C34 S1 C35 100.4(8) . .
C1 O1 Er1 92.2(3) . .
Er1 O1W H1WA 110.8 . .
Er1 O1W H1WB 110.6 . .
H1WA O1W H1WB 103.2 . .
C1 O2 Er1 92.9(3) . .
C9 O3 C10 117.7(5) . .
C12 O4 Er1 92.9(3) . .
C12 O5 Er1 93.2(3) . .
C20 O6 C21 119.8(5) . .
C23 O7 Er1 94.1(3) . 2_676
Er1 O8 Er1 115.29(14) . 2_676
C23 O8 Er1 145.6(3) . .
C23 O8 Er1 89.2(3) . 2_676
C31 O9 C32 118.3(5) . .
S1 O10 Er1 135.2(3) . .
C36 O10 Er1 131.0(6) . .
C36 N1 C37 121.0(11) . .
C35 N1 C36 119.5(9) . .
C35 N1 C37 119.3(10) . .
O1 C1 O2 120.3(5) . .
O1 C1 C2 123.9(5) . .
O2 C1 C2 115.8(4) . .
C1 C2 H2 116.8 . .
C3 C2 C1 126.3(5) . .
C3 C2 H2 116.8 . .
C2 C3 H3 117.9 . .
C2 C3 C4 124.2(5) . .
C4 C3 H3 117.9 . .
C5 C4 C3 121.4(6) . .
C5 C4 C9 117.5(5) . .
C9 C4 C3 121.0(6) . .
C4 C5 H5 118.8 . .
C6 C5 C4 122.3(6) . .
C6 C5 H5 118.8 . .
C5 C6 H6 120.5 . .
C5 C6 C7 119.0(7) . .
C7 C6 H6 120.5 . .
C6 C7 H7 119.4 . .
C8 C7 C6 121.3(6) . .
C8 C7 H7 119.4 . .
C7 C8 H8 119.8 . .
C7 C8 C9 120.5(7) . .
C9 C8 H8 119.8 . .
O3 C9 C4 116.6(5) . .
O3 C9 C8 124.0(6) . .
C8 C9 C4 119.5(6) . .
O3 C10 H10A 110.0 . .
O3 C10 H10B 110.0 . .
O3 C10 C11 108.3(6) . .
H10A C10 H10B 108.4 . .
C11 C10 H10A 110.0 . .
C11 C10 H10B 110.0 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O4 C12 O5 119.7(5) . .
O4 C12 C13 122.6(5) . .
O5 C12 C13 117.7(5) . .
C12 C13 H13 119.3 . .
C14 C13 C12 121.5(6) . .
C14 C13 H13 119.3 . .
C13 C14 H14 116.6 . .
C13 C14 C15 126.9(6) . .
C15 C14 H14 116.6 . .
C16 C15 C14 122.2(5) . .
C16 C15 C20 118.0(5) . .
C20 C15 C14 119.7(6) . .
C15 C16 H16 119.3 . .
C17 C16 C15 121.4(6) . .
C17 C16 H16 119.3 . .
C16 C17 H17 120.2 . .
C18 C17 C16 119.5(7) . .
C18 C17 H17 120.2 . .
C17 C18 H18 119.6 . .
C17 C18 C19 120.8(6) . .
C19 C18 H18 119.6 . .
C18 C19 H19 120.2 . .
C20 C19 C18 119.5(6) . .
C20 C19 H19 120.2 . .
O6 C20 C15 115.4(5) . .
O6 C20 C19 124.1(6) . .
C19 C20 C15 120.6(6) . .
O6 C21 H21A 110.0 . .
O6 C21 H21B 110.0 . .
O6 C21 C22 108.3(7) . .
H21A C21 H21B 108.4 . .
C22 C21 H21A 110.0 . .
C22 C21 H21B 110.0 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O7 C23 O8 119.1(5) . .
O7 C23 C24 122.0(5) . .
O8 C23 C24 118.7(5) . .
C23 C24 H24 117.7 . .
C25 C24 C23 124.7(6) . .
C25 C24 H24 117.7 . .
C24 C25 H25 118.0 . .
C24 C25 C26 124.1(6) . .
C26 C25 H25 118.0 . .
C27 C26 C25 121.7(6) . .
C27 C26 C31 118.5(6) . .
C31 C26 C25 119.7(6) . .
C26 C27 H27 118.4 . .
C28 C27 C26 123.1(7) . .
C28 C27 H27 118.4 . .
C27 C28 H28 121.1 . .
C27 C28 C29 117.9(7) . .
C29 C28 H28 121.1 . .
C28 C29 H29 119.5 . .
C30 C29 C28 121.0(7) . .
C30 C29 H29 119.5 . .
C29 C30 H30 119.8 . .
C29 C30 C31 120.4(8) . .
C31 C30 H30 119.8 . .
O9 C31 C26 116.6(6) . .
O9 C31 C30 124.4(7) . .
C30 C31 C26 118.9(7) . .
O9 C32 H32A 110.0 . .
O9 C32 H32B 110.0 . .
O9 C32 C33 108.4(7) . .
H32A C32 H32B 108.4 . .
C33 C32 H32A 110.0 . .
C33 C32 H32B 110.0 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O10 C36 N1 123.9(10) . .
O10 C36 H36 118.0 . .
N1 C36 H36 118.0 . .
S1 C35 H35A 109.5 . .
S1 C35 H35B 109.5 . .
S1 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N1 C37 H37A 109.5 . .
N1 C37 H37B 109.5 . .
N1 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
S1 C34 H34A 109.5 . .
S1 C34 H34B 109.5 . .
S1 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O1 2.439(4) .
Er1 O1W 2.336(4) .
Er1 O2 2.396(4) .
Er1 O4 2.434(4) .
Er1 O5 2.404(4) .
Er1 O7 2.451(4) 2_676
Er1 O8 2.388(4) .
Er1 O8 2.541(4) 2_676
Er1 O10 2.363(4) .
Er1 C23 2.837(5) 2_676
S1 O10 1.459(5) .
S1 C35 1.963(10) .
S1 C34 1.800(18) .
O1 C1 1.251(7) .
O1W H1WA 0.8760 .
O1W H1WB 0.8766 .
O2 C1 1.298(7) .
O3 C9 1.363(8) .
O3 C10 1.445(8) .
O4 C12 1.252(7) .
O5 C12 1.293(6) .
O6 C20 1.359(8) .
O6 C21 1.422(8) .
O7 C23 1.264(7) .
O8 C23 1.296(7) .
O9 C31 1.358(9) .
O9 C32 1.461(8) .
O10 C36 1.236(11) .
N1 C36 1.347(15) .
N1 C35 1.330(13) .
N1 C37 1.457(15) .
C1 C2 1.478(8) .
C2 H2 0.9300 .
C2 C3 1.323(8) .
C3 H3 0.9300 .
C3 C4 1.462(8) .
C4 C5 1.406(9) .
C4 C9 1.417(9) .
C5 H5 0.9300 .
C5 C6 1.371(9) .
C6 H6 0.9300 .
C6 C7 1.387(11) .
C7 H7 0.9300 .
C7 C8 1.362(11) .
C8 H8 0.9300 .
C8 C9 1.407(9) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 C11 1.509(11) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C13 1.467(7) .
C13 H13 0.9300 .
C13 C14 1.339(8) .
C14 H14 0.9300 .
C14 C15 1.469(8) .
C15 C16 1.395(9) .
C15 C20 1.404(8) .
C16 H16 0.9300 .
C16 C17 1.388(9) .
C17 H17 0.9300 .
C17 C18 1.369(10) .
C18 H18 0.9300 .
C18 C19 1.394(11) .
C19 H19 0.9300 .
C19 C20 1.387(9) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 C22 1.451(13) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C24 1.469(8) .
C24 H24 0.9300 .
C24 C25 1.323(9) .
C25 H25 0.9300 .
C25 C26 1.487(8) .
C26 C27 1.381(10) .
C26 C31 1.407(9) .
C27 H27 0.9300 .
C27 C28 1.374(10) .
C28 H28 0.9300 .
C28 C29 1.393(12) .
C29 H29 0.9300 .
C29 C30 1.375(13) .
C30 H30 0.9300 .
C30 C31 1.404(9) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C32 C33 1.464(12) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C36 H36 0.9300 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
