#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:40:08 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179591 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/56/4505611.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_4505611
loop_
_publ_author_name
'Thuéry, Pierre'
_publ_section_title
;
 Lanthanide Ion Complexes with 2-, 3-, or 4-Sulfobenzoate and
 Cucurbit[6]uril
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1632
_journal_paper_doi               10.1021/cg2016808
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C50 H84 Cl2 Er2 N24 O42 S2'
_chemical_formula_weight         2162.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.392(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.7752(3)
_cell_length_b                   19.3137(5)
_cell_length_c                   15.5268(3)
_cell_measurement_reflns_used    135733
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.06
_cell_volume                     4001.27(16)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and four ω scans with 2° steps (441 frames)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            135733
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.313
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.265
_refine_diff_density_min         -2.324
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         12207
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0710P)²+1.7185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                9911
_reflns_number_total             12207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2016808_si_002.cif
_cod_data_source_block           10
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4505611
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Er Er 0.265638(10) 0.075480(7) 0.753436(9) 0.02208(6) Uani 1 1 d .
Cl1A Cl 0.27832(13) -0.08735(7) 0.97005(10) 0.0502(4) Uani 0.818(3) 1 d P
Cl1B Cl 0.4267(5) -0.0728(2) 1.0179(4) 0.0391(15) Uani 0.182(3) 1 d P
S1 S 0.01575(6) 0.24857(4) 0.61768(5) 0.02425(15) Uani 1 1 d .
O1 O 0.15343(16) 0.15915(12) 0.77664(14) 0.0244(4) Uani 1 1 d .
O2 O 0.02544(17) 0.11405(13) 0.82227(16) 0.0298(5) Uani 1 1 d .
O3 O -0.00891(17) 0.17508(12) 0.61332(14) 0.0270(5) Uani 1 1 d .
O4 O 0.12020(17) 0.26117(13) 0.61494(15) 0.0289(5) Uani 1 1 d .
O5 O -0.05551(18) 0.28877(14) 0.55244(15) 0.0325(5) Uani 1 1 d .
O6 O 0.32659(19) 0.11739(14) 0.89684(16) 0.0354(6) Uani 1 1 d .
H6A H 0.2982 0.1313 0.9336 0.042 Uiso 1 1 d R
H6B H 0.3850 0.0974 0.9281 0.042 Uiso 1 1 d R
O7 O 0.43817(19) 0.09345(14) 0.7733(2) 0.0397(6) Uani 1 1 d .
H7A H 0.4772 0.1215 0.7428 0.048 Uiso 1 1 d R
H7B H 0.4725 0.0592 0.7849 0.048 Uiso 1 1 d R
O8 O 0.28328(17) 0.17672(12) 0.67730(15) 0.0289(5) Uani 1 1 d .
H8A H 0.2272 0.1909 0.6591 0.035 Uiso 1 1 d R
H8B H 0.3092 0.1822 0.6325 0.035 Uiso 1 1 d R
O9 O 0.15283(18) 0.01300(12) 0.81521(16) 0.0304(5) Uani 1 1 d .
H9A H 0.1070 0.0421 0.8204 0.037 Uiso 1 1 d R
H9B H 0.1606 -0.0107 0.8646 0.037 Uiso 1 1 d R
O10 O 0.3457(2) -0.02584(15) 0.8140(2) 0.0482(7) Uani 1 1 d .
H10A H 0.3697 -0.0601 0.8024 0.058 Uiso 1 1 d R
H10B H 0.3214 -0.0304 0.8614 0.058 Uiso 1 1 d R
O11 O 0.3103(2) 0.01667(18) 0.6367(2) 0.0513(8) Uani 1 1 d .
H11A H 0.2852 -0.0225 0.6354 0.062 Uiso 1 1 d R
H11B H 0.3662 0.0172 0.6377 0.062 Uiso 1 1 d R
O12 O 0.12394(19) 0.06842(12) 0.62779(16) 0.0301(5) Uani 1 1 d .
H12A H 0.0758 0.0976 0.6270 0.036 Uiso 1 1 d R
H12B H 0.1494 0.0807 0.5839 0.036 Uiso 1 1 d R
O13 O 0.57565(18) 0.17666(13) 0.73495(16) 0.0314(5) Uani 1 1 d .
O14 O 0.8045(2) 0.08146(13) 0.46009(18) 0.0328(6) Uani 1 1 d .
O15 O 0.5745(2) -0.01072(14) 0.8022(2) 0.0406(6) Uani 1 1 d .
O16 O 0.8062(2) -0.08950(13) 0.52838(16) 0.0313(5) Uani 1 1 d .
O17 O 0.38363(18) -0.13526(14) 0.71236(16) 0.0352(6) Uani 1 1 d .
O18 O 0.60717(19) -0.20808(16) 0.43406(17) 0.0407(6) Uani 1 1 d .
O19 O 0.2232(3) 0.1524(2) 1.0144(3) 0.0818(13) Uani 1 1 d .
H19A H 0.1881 0.1787 1.0445 0.098 Uiso 1 1 d R
H19B H 0.2110 0.1083 1.0386 0.098 Uiso 1 1 d R
O20 O -0.0325(5) 0.0835(2) 0.9783(4) 0.0410(15) Uani 0.50 1 d PU
O21 O 0.4834(7) 0.0426(6) 0.5798(7) 0.094(3) Uani 0.50 1 d PU
O22 O 0.1672(4) 0.0299(3) 1.0489(3) 0.0393(12) Uani 0.50 1 d P
O23 O 0.5196(4) -0.0781(2) 0.9720(4) 0.0330(12) Uani 0.50 1 d P
N1 N 0.6567(2) 0.21489(15) 0.63095(19) 0.0280(6) Uani 1 1 d .
N2 N 0.7246(2) 0.12858(16) 0.7198(2) 0.0283(6) Uani 1 1 d .
N3 N 0.8122(2) 0.08923(15) 0.60997(18) 0.0256(5) Uani 1 1 d .
N4 N 0.7460(2) 0.17677(15) 0.52046(17) 0.0272(6) Uani 1 1 d .
N5 N 0.7217(2) 0.00700(15) 0.75907(19) 0.0266(6) Uani 1 1 d .
N6 N 0.6616(2) -0.10023(15) 0.75854(19) 0.0265(5) Uani 1 1 d .
N7 N 0.7535(2) -0.13138(14) 0.64852(18) 0.0266(5) Uani 1 1 d .
N8 N 0.8276(2) -0.02893(14) 0.66060(18) 0.0251(5) Uani 1 1 d .
N9 N 0.5317(2) -0.18504(15) 0.69826(18) 0.0272(6) Uani 1 1 d .
N10 N 0.3891(2) -0.21425(15) 0.60207(18) 0.0276(6) Uani 1 1 d .
N11 N 0.4800(2) -0.24792(16) 0.49196(18) 0.0283(6) Uani 1 1 d .
N12 N 0.6212(2) -0.21280(15) 0.58552(18) 0.0260(5) Uani 1 1 d .
C1 C 0.0716(2) 0.16394(17) 0.79893(19) 0.0231(6) Uani 1 1 d .
C2 C 0.0275(2) 0.23562(17) 0.79801(19) 0.0231(6) Uani 1 1 d .
C3 C 0.0032(2) 0.27736(17) 0.7227(2) 0.0244(6) Uani 1 1 d .
C4 C -0.0364(2) 0.34398(18) 0.7275(2) 0.0280(7) Uani 1 1 d .
H4 H -0.0528 0.3718 0.6771 0.034 Uiso 1 1 calc R
C5 C -0.0509(3) 0.36799(19) 0.8077(2) 0.0321(7) Uani 1 1 d .
H5 H -0.0768 0.4121 0.8112 0.039 Uiso 1 1 calc R
C6 C -0.0270(3) 0.32620(19) 0.8824(2) 0.0312(7) Uani 1 1 d .
H6 H -0.0358 0.3426 0.9363 0.037 Uiso 1 1 calc R
C7 C 0.0100(2) 0.26016(18) 0.8775(2) 0.0273(6) Uani 1 1 d .
H7 H 0.0234 0.2318 0.9275 0.033 Uiso 1 1 calc R
C8 C 0.6447(2) 0.17285(17) 0.6983(2) 0.0267(6) Uani 1 1 d .
C9 C 0.7522(2) 0.20378(17) 0.6085(2) 0.0254(6) Uani 1 1 d .
H9 H 0.7944 0.2453 0.6202 0.031 Uiso 1 1 calc R
C10 C 0.7993(2) 0.14328(16) 0.6708(2) 0.0252(6) Uani 1 1 d .
H10 H 0.8634 0.1567 0.7107 0.030 Uiso 1 1 calc R
C11 C 0.7890(2) 0.11256(18) 0.5234(2) 0.0274(6) Uani 1 1 d .
C12 C 0.7379(3) 0.07783(16) 0.7903(2) 0.0283(7) Uani 1 1 d .
H12C H 0.6918 0.0883 0.8266 0.034 Uiso 1 1 calc R
H12D H 0.8054 0.0819 0.8277 0.034 Uiso 1 1 calc R
C13 C 0.8775(2) 0.03109(17) 0.6368(2) 0.0275(6) Uani 1 1 d .
H13A H 0.9311 0.0445 0.6874 0.033 Uiso 1 1 calc R
H13B H 0.9075 0.0188 0.5886 0.033 Uiso 1 1 calc R
C14 C 0.6454(3) -0.03251(18) 0.7747(2) 0.0282(7) Uani 1 1 d .
C15 C 0.8039(2) -0.03726(17) 0.7456(2) 0.0249(6) Uani 1 1 d .
H15 H 0.8637 -0.0333 0.7950 0.030 Uiso 1 1 calc R
C16 C 0.7583(2) -0.11092(19) 0.7393(2) 0.0246(6) Uani 1 1 d .
H16 H 0.8004 -0.1425 0.7821 0.029 Uiso 1 1 calc R
C17 C 0.7963(2) -0.08324(16) 0.6048(2) 0.0247(6) Uani 1 1 d .
C18 C 0.5979(2) -0.15536(18) 0.7765(2) 0.0269(6) Uani 1 1 d .
H18A H 0.6401 -0.1918 0.8089 0.032 Uiso 1 1 calc R
H18B H 0.5577 -0.1374 0.8147 0.032 Uiso 1 1 calc R
C19 C 0.7284(2) -0.20060(17) 0.6144(2) 0.0272(6) Uani 1 1 d .
H19C H 0.7577 -0.2339 0.6603 0.033 Uiso 1 1 calc R
H19D H 0.7579 -0.2083 0.5646 0.033 Uiso 1 1 calc R
C20 C 0.4302(2) -0.17381(18) 0.6746(2) 0.0277(6) Uani 1 1 d .
C21 C 0.5620(2) -0.23858(17) 0.6442(2) 0.0249(6) Uani 1 1 d .
H21 H 0.5946 -0.2776 0.6803 0.030 Uiso 1 1 calc R
C22 C 0.4619(2) -0.26022(17) 0.5793(2) 0.0251(6) Uani 1 1 d .
H22 H 0.4460 -0.3089 0.5871 0.030 Uiso 1 1 calc R
C23 C 0.5734(2) -0.22143(18) 0.4977(2) 0.0278(6) Uani 1 1 d .
C24 C 0.2828(2) -0.21672(19) 0.5610(2) 0.0289(7) Uani 1 1 d .
H24A H 0.2468 -0.1993 0.6028 0.035 Uiso 1 1 calc R
H24B H 0.2630 -0.2646 0.5481 0.035 Uiso 1 1 calc R
C25 C 0.4141(2) -0.26807(17) 0.4087(2) 0.0274(6) Uani 1 1 d .
H25A H 0.3775 -0.3092 0.4179 0.033 Uiso 1 1 calc R
H25B H 0.4541 -0.2801 0.3675 0.033 Uiso 1 1 calc R
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'
Cl Cl 0.1484 0.1585 '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
O6 Er O1 72.84(8) . .
O6 Er O10 83.31(11) . .
O1 Er O10 142.03(9) . .
O6 Er O8 97.79(9) . .
O1 Er O8 69.66(8) . .
O10 Er O8 144.35(9) . .
O6 Er O7 73.08(10) . .
O1 Er O7 124.59(9) . .
O10 Er O7 73.04(10) . .
O8 Er O7 73.29(9) . .
O6 Er O11 143.87(10) . .
O1 Er O11 140.18(9) . .
O10 Er O11 73.51(11) . .
O8 Er O11 86.21(10) . .
O7 Er O11 73.83(10) . .
O6 Er O9 84.60(9) . .
O1 Er O9 76.19(8) . .
O10 Er O9 72.45(9) . .
O8 Er O9 143.20(8) . .
O7 Er O9 140.61(10) . .
O11 Er O9 113.16(11) . .
O6 Er O12 145.90(9) . .
O1 Er O12 74.18(8) . .
O10 Er O12 119.31(10) . .
O8 Er O12 78.53(8) . .
O7 Er O12 135.19(10) . .
O11 Er O12 70.17(9) . .
O9 Er O12 79.38(9) . .
O5 S1 O3 112.33(15) . .
O5 S1 O4 112.89(14) . .
O3 S1 O4 112.24(14) . .
O5 S1 C3 105.75(15) . .
O3 S1 C3 105.87(14) . .
O4 S1 C3 107.13(14) . .
C1 O1 Er 140.1(2) . .
Er O6 H6A 131.7 . .
Er O6 H6B 115.0 . .
H6A O6 H6B 106.2 . .
Er O7 H7A 133.4 . .
Er O7 H7B 115.2 . .
H7A O7 H7B 101.7 . .
Er O8 H8A 104.6 . .
Er O8 H8B 128.8 . .
H8A O8 H8B 103.3 . .
Er O9 H9A 106.1 . .
Er O9 H9B 132.5 . .
H9A O9 H9B 101.0 . .
Er O10 H10A 143.6 . .
Er O10 H10B 100.4 . .
H10A O10 H10B 112.2 . .
Er O11 H11A 105.8 . .
Er O11 H11B 115.7 . .
H11A O11 H11B 115.1 . .
Er O12 H12A 116.1 . .
Er O12 H12B 102.5 . .
H12A O12 H12B 105.5 . .
H19A O19 H19B 97.3 . .
C8 N1 C25 123.4(3) . 3_656
C8 N1 C9 112.6(3) . .
C25 N1 C9 123.9(3) 3_656 .
C8 N2 C12 123.4(3) . .
C8 N2 C10 112.5(3) . .
C12 N2 C10 123.8(3) . .
C11 N3 C13 121.1(3) . .
C11 N3 C10 111.3(3) . .
C13 N3 C10 123.0(3) . .
C11 N4 C9 111.8(3) . .
C11 N4 C24 122.2(3) . 3_656
C9 N4 C24 124.9(3) . 3_656
C14 N5 C12 121.9(3) . .
C14 N5 C15 110.7(3) . .
C12 N5 C15 122.3(3) . .
C14 N6 C18 122.3(3) . .
C14 N6 C16 112.1(3) . .
C18 N6 C16 124.5(3) . .
C17 N7 C19 122.6(3) . .
C17 N7 C16 112.1(3) . .
C19 N7 C16 123.8(3) . .
C17 N8 C13 123.5(3) . .
C17 N8 C15 112.8(3) . .
C13 N8 C15 123.6(3) . .
C20 N9 C18 123.4(3) . .
C20 N9 C21 112.1(3) . .
C18 N9 C21 123.7(3) . .
C20 N10 C24 123.1(3) . .
C20 N10 C22 112.4(3) . .
C24 N10 C22 124.0(3) . .
C23 N11 C25 122.3(3) . .
C23 N11 C22 112.1(3) . .
C25 N11 C22 125.3(3) . .
C23 N12 C19 121.9(3) . .
C23 N12 C21 112.1(3) . .
C19 N12 C21 123.3(3) . .
O2 C1 O1 125.0(3) . .
O2 C1 C2 118.4(3) . .
O1 C1 C2 116.7(3) . .
C3 C2 C7 119.2(3) . .
C3 C2 C1 123.5(3) . .
C7 C2 C1 117.3(3) . .
C2 C3 C4 120.1(3) . .
C2 C3 S1 122.3(3) . .
C4 C3 S1 117.6(2) . .
C5 C4 C3 119.7(3) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C6 C5 C4 120.0(3) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C7 C6 C5 120.4(3) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C6 C7 C2 120.5(3) . .
C6 C7 H7 119.7 . .
C2 C7 H7 119.7 . .
O13 C8 N1 125.1(3) . .
O13 C8 N2 126.5(3) . .
N1 C8 N2 108.3(3) . .
N4 C9 N1 115.7(3) . .
N4 C9 C10 103.6(3) . .
N1 C9 C10 103.0(2) . .
N4 C9 H9 111.3 . .
N1 C9 H9 111.3 . .
C10 C9 H9 111.3 . .
N3 C10 N2 114.8(3) . .
N3 C10 C9 103.7(3) . .
N2 C10 C9 103.5(3) . .
N3 C10 H10 111.4 . .
N2 C10 H10 111.4 . .
C9 C10 H10 111.4 . .
O14 C11 N4 125.5(3) . .
O14 C11 N3 125.7(3) . .
N4 C11 N3 108.8(3) . .
N2 C12 N5 114.0(3) . .
N2 C12 H12C 108.8 . .
N5 C12 H12C 108.8 . .
N2 C12 H12D 108.8 . .
N5 C12 H12D 108.8 . .
H12C C12 H12D 107.7 . .
N3 C13 N8 113.6(3) . .
N3 C13 H13A 108.8 . .
N8 C13 H13A 108.9 . .
N3 C13 H13B 108.9 . .
N8 C13 H13B 108.9 . .
H13A C13 H13B 107.7 . .
O15 C14 N6 125.0(3) . .
O15 C14 N5 125.5(3) . .
N6 C14 N5 109.5(3) . .
N8 C15 N5 114.9(3) . .
N8 C15 C16 103.0(2) . .
N5 C15 C16 103.2(3) . .
N8 C15 H15 111.7 . .
N5 C15 H15 111.7 . .
C16 C15 H15 111.7 . .
N7 C16 N6 114.7(3) . .
N7 C16 C15 103.4(2) . .
N6 C16 C15 103.6(3) . .
N7 C16 H16 111.5 . .
N6 C16 H16 111.5 . .
C15 C16 H16 111.5 . .
O16 C17 N8 126.5(3) . .
O16 C17 N7 125.1(3) . .
N8 C17 N7 108.4(3) . .
N9 C18 N6 114.5(3) . .
N9 C18 H18A 108.6 . .
N6 C18 H18A 108.6 . .
N9 C18 H18B 108.6 . .
N6 C18 H18B 108.6 . .
H18A C18 H18B 107.6 . .
N7 C19 N12 113.3(3) . .
N7 C19 H19C 108.9 . .
N12 C19 H19C 108.9 . .
N7 C19 H19D 108.9 . .
N12 C19 H19D 108.9 . .
H19C C19 H19D 107.7 . .
O17 C20 N9 126.1(3) . .
O17 C20 N10 125.5(3) . .
N9 C20 N10 108.3(3) . .
N12 C21 N9 113.8(3) . .
N12 C21 C22 103.4(2) . .
N9 C21 C22 103.3(2) . .
N12 C21 H21 111.9 . .
N9 C21 H21 111.9 . .
C22 C21 H21 111.9 . .
N10 C22 N11 114.6(3) . .
N10 C22 C21 103.5(3) . .
N11 C22 C21 103.4(2) . .
N10 C22 H22 111.6 . .
N11 C22 H22 111.6 . .
C21 C22 H22 111.6 . .
O18 C23 N11 124.6(3) . .
O18 C23 N12 126.5(3) . .
N11 C23 N12 108.9(3) . .
N10 C24 N4 113.2(3) . 3_656
N10 C24 H24A 108.9 . .
N4 C24 H24A 108.9 3_656 .
N10 C24 H24B 108.9 . .
N4 C24 H24B 108.9 3_656 .
H24A C24 H24B 107.7 . .
N11 C25 N1 113.5(3) . 3_656
N11 C25 H25A 108.9 . .
N1 C25 H25A 108.9 3_656 .
N11 C25 H25B 108.9 . .
N1 C25 H25B 108.9 3_656 .
H25A C25 H25B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er O6 2.321(2) .
Er O1 2.325(2) .
Er O10 2.327(3) .
Er O8 2.329(2) .
Er O7 2.345(3) .
Er O11 2.347(3) .
Er O9 2.352(2) .
Er O12 2.396(2) .
S1 O5 1.449(2) .
S1 O3 1.457(2) .
S1 O4 1.470(2) .
S1 C3 1.772(3) .
O1 C1 1.263(4) .
O2 C1 1.256(4) .
O6 H6A 0.8126 .
O6 H6B 0.9150 .
O7 H7A 0.9663 .
O7 H7B 0.8079 .
O8 H8A 0.8018 .
O8 H8B 0.8629 .
O9 H9A 0.8641 .
O9 H9B 0.8770 .
O10 H10A 0.7812 .
O10 H10B 0.8855 .
O11 H11A 0.8299 .
O11 H11B 0.7656 .
O12 H12A 0.8673 .
O12 H12B 0.8731 .
O13 C8 1.226(4) .
O14 C11 1.216(4) .
O15 C14 1.232(4) .
O16 C17 1.233(4) .
O17 C20 1.223(4) .
O18 C23 1.220(4) .
O19 H19A 0.9059 .
O19 H19B 0.9625 .
N1 C8 1.367(4) .
N1 C25 1.445(4) 3_656
N1 C9 1.458(4) .
N2 C8 1.368(4) .
N2 C12 1.446(4) .
N2 C10 1.452(4) .
N3 C11 1.377(4) .
N3 C13 1.434(4) .
N3 C10 1.448(4) .
N4 C11 1.371(4) .
N4 C9 1.446(4) .
N4 C24 1.450(4) 3_656
N5 C14 1.369(4) .
N5 C12 1.450(4) .
N5 C15 1.475(4) .
N6 C14 1.361(4) .
N6 C18 1.451(4) .
N6 C16 1.451(4) .
N7 C17 1.368(4) .
N7 C19 1.448(4) .
N7 C16 1.449(4) .
N8 C17 1.361(4) .
N8 C13 1.442(4) .
N8 C15 1.445(4) .
N9 C20 1.371(4) .
N9 C18 1.444(4) .
N9 C21 1.457(4) .
N10 C20 1.372(4) .
N10 C24 1.445(4) .
N10 C22 1.448(4) .
N11 C23 1.367(4) .
N11 C25 1.437(4) .
N11 C22 1.457(4) .
N12 C23 1.369(4) .
N12 C19 1.451(4) .
N12 C21 1.454(4) .
C1 C2 1.510(4) .
C2 C3 1.390(4) .
C2 C7 1.399(4) .
C3 C4 1.407(5) .
C4 C5 1.390(5) .
C4 H4 0.9300 .
C5 C6 1.384(5) .
C5 H5 0.9300 .
C6 C7 1.382(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C9 C10 1.552(4) .
C9 H9 0.9800 .
C10 H10 0.9800 .
C12 H12C 0.9700 .
C12 H12D 0.9700 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C15 C16 1.548(5) .
C15 H15 0.9800 .
C16 H16 0.9800 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19C 0.9700 .
C19 H19D 0.9700 .
C21 C22 1.549(4) .
C21 H21 0.9800 .
C22 H22 0.9800 .
C24 N4 1.450(4) 3_656
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 N1 1.445(4) 3_656
C25 H25A 0.9700 .
C25 H25B 0.9700 .
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
O6 H6A O19 0.81 1.86 2.667(4) 172.4 .
O6 H6B O23 0.92 1.80 2.658(5) 154.0 3_657
O7 H7A O13 0.97 1.75 2.662(4) 155.3 .
O7 H7B O15 0.81 1.92 2.713(4) 167.4 .
O8 H8A O4 0.80 2.00 2.750(3) 156.5 .
O8 H8B O18 0.86 1.80 2.633(3) 161.5 3_656
O9 H9A O2 0.86 1.79 2.645(3) 169.0 .
O9 H9B Cl1A 0.88 2.49 3.234(3) 143.6 .
O10 H10A O17 0.78 2.06 2.764(4) 150.7 .
O10 H10B Cl1A 0.89 2.21 3.043(3) 155.6 .
O11 H11A O14 0.83 2.03 2.678(4) 134.9 3_656
O11 H11B O21 0.77 2.09 2.786(9) 150.9 .
O12 H12A O3 0.87 1.88 2.727(3) 166.0 .
O12 H12B O16 0.87 1.99 2.852(3) 167.5 3_656
O19 H19A O4 0.91 1.98 2.887(4) 176.1 4_566
O19 H19B O22 0.96 1.65 2.585(7) 162.2 .
