#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:40:08 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179591 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/56/4505609.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_4505609
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 H86 Lu2 N26 O49 S2'
_chemical_formula_weight         2249.51
_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                 103.460(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.5294(4)
_cell_length_b                   19.5106(6)
_cell_length_c                   15.6824(6)
_cell_measurement_reflns_used    117017
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.48
_cell_volume                     4025.9(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and five ω scans with 2° steps (536 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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            117017
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.613
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.252
_refine_diff_density_min         -1.939
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         10371
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0472
_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)+(0.0884P)²+2.8635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                8545
_reflns_number_total             10371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2016808_si_002.cif
_cod_data_source_block           8
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4505609
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
Lu Lu 0.260303(14) 0.075080(9) 0.752673(12) 0.02889(8) Uani 1 1 d .
S1 S 0.01894(8) 0.25197(6) 0.62124(7) 0.0291(2) Uani 1 1 d .
O1 O 0.1483(2) 0.15761(15) 0.77574(18) 0.0264(6) Uani 1 1 d .
O2 O 0.0121(2) 0.11250(16) 0.8121(2) 0.0343(7) Uani 1 1 d .
O3 O -0.0104(2) 0.18032(17) 0.61166(19) 0.0331(7) Uani 1 1 d .
O4 O 0.1270(2) 0.26249(17) 0.6224(2) 0.0325(7) Uani 1 1 d .
O5 O -0.0475(3) 0.2958(2) 0.5586(2) 0.0417(8) Uani 1 1 d .
O6 O 0.3130(3) 0.1092(2) 0.8956(2) 0.0457(9) Uani 1 1 d .
H6A H 0.2846 0.1231 0.9324 0.055 Uiso 1 1 d R
H6B H 0.3713 0.0892 0.9269 0.055 Uiso 1 1 d R
O7 O 0.4353(3) 0.09122(18) 0.7802(2) 0.0399(8) Uani 1 1 d .
H7A H 0.4743 0.1192 0.7496 0.048 Uiso 1 1 d R
H7B H 0.4697 0.0569 0.7918 0.048 Uiso 1 1 d R
O8 O 0.2856(2) 0.17342(16) 0.6812(2) 0.0319(6) Uani 1 1 d .
H8A H 0.2295 0.1876 0.6631 0.038 Uiso 1 1 d R
H8B H 0.3115 0.1789 0.6365 0.038 Uiso 1 1 d R
O9 O 0.1400(3) 0.01359(16) 0.8026(2) 0.0392(8) Uani 1 1 d .
H9A H 0.0941 0.0427 0.8078 0.047 Uiso 1 1 d R
H9B H 0.1478 -0.0101 0.8520 0.047 Uiso 1 1 d R
O10 O 0.3327(3) -0.0276(2) 0.8018(3) 0.0657(13) Uani 1 1 d .
H10A H 0.3567 -0.0619 0.7902 0.079 Uiso 1 1 d R
H10B H 0.3084 -0.0321 0.8493 0.079 Uiso 1 1 d R
O11 O 0.3120(3) 0.0233(2) 0.6352(3) 0.0561(11) Uani 1 1 d .
H11A H 0.2869 -0.0158 0.6339 0.067 Uiso 1 1 d R
H11B H 0.3679 0.0239 0.6362 0.067 Uiso 1 1 d R
O12 O 0.1219(3) 0.07154(16) 0.6292(2) 0.0389(8) Uani 1 1 d .
H12A H 0.0738 0.1007 0.6285 0.047 Uiso 1 1 d R
H12B H 0.1473 0.0838 0.5853 0.047 Uiso 1 1 d R
O13 O 0.5636(3) 0.17510(17) 0.7222(2) 0.0392(7) Uani 1 1 d .
O14 O 0.7951(3) 0.08078(15) 0.4490(2) 0.0340(7) Uani 1 1 d .
O15 O 0.5728(2) -0.01343(17) 0.7989(2) 0.0382(7) Uani 1 1 d .
O16 O 0.8073(3) -0.08971(17) 0.5254(2) 0.0355(7) Uani 1 1 d .
O17 O 0.3922(3) -0.13526(18) 0.7179(2) 0.0404(8) Uani 1 1 d .
O18 O 0.6221(3) -0.2124(2) 0.4426(2) 0.0473(9) Uani 1 1 d .
O19 O 0.2386(6) -0.0975(4) 0.9109(5) 0.119(2) Uani 1 1 d U
O20 O 0.3253(7) -0.1033(5) 1.0361(5) 0.146(2) Uani 1 1 d U
O21 O 0.2180(8) -0.0321(5) 1.0140(7) 0.162(3) Uani 1 1 d U
O22 O 0.2065(4) 0.1449(3) 1.0119(3) 0.0823(16) Uani 1 1 d .
H22A H 0.1714 0.1711 1.0419 0.099 Uiso 1 1 d R
H22B H 0.1943 0.1007 1.0361 0.099 Uiso 1 1 d R
O23 O 0.5337(4) -0.0694(3) 0.9684(3) 0.0814(17) Uani 1 1 d .
O24 O -0.0480(11) 0.0860(6) 0.9638(8) 0.094(4) Uani 0.50 1 d PU
O25 O 0.4913(10) 0.0382(8) 0.5772(8) 0.111(4) Uani 0.50 1 d PU
O26 O 0.0839(11) 0.0560(5) 1.0660(6) 0.094(3) Uani 0.50 1 d PU
N1 N 0.6486(3) 0.21438(19) 0.6207(2) 0.0321(8) Uani 1 1 d .
N2 N 0.7141(3) 0.1271(2) 0.7062(2) 0.0326(8) Uani 1 1 d .
N3 N 0.8071(3) 0.09074(19) 0.5970(3) 0.0285(7) Uani 1 1 d .
N4 N 0.7380(3) 0.17605(18) 0.5103(2) 0.0289(7) Uani 1 1 d .
N5 N 0.7211(3) 0.0082(2) 0.7533(2) 0.0308(8) Uani 1 1 d .
N6 N 0.6690(3) -0.0997(2) 0.7597(3) 0.0305(7) Uani 1 1 d .
N7 N 0.7613(3) -0.13031(19) 0.6491(2) 0.0308(8) Uani 1 1 d .
N8 N 0.8256(3) -0.02561(18) 0.6518(2) 0.0296(7) Uani 1 1 d .
N9 N 0.5415(3) -0.18570(19) 0.7023(3) 0.0312(8) Uani 1 1 d .
N10 N 0.3968(3) -0.21450(19) 0.6095(2) 0.0309(8) Uani 1 1 d .
N11 N 0.4901(3) -0.2480(2) 0.4999(3) 0.0327(8) Uani 1 1 d .
N12 N 0.6329(3) -0.21493(19) 0.5908(2) 0.0300(8) Uani 1 1 d .
N13 N 0.2636(7) -0.0801(4) 0.9844(6) 0.096(2) Uani 1 1 d U
C1 C 0.0624(3) 0.1619(2) 0.7940(3) 0.0278(8) Uani 1 1 d .
C2 C 0.0202(3) 0.2333(2) 0.7968(3) 0.0258(8) Uani 1 1 d .
C3 C 0.0021(3) 0.2779(2) 0.7261(3) 0.0275(8) Uani 1 1 d .
C4 C -0.0343(3) 0.3438(2) 0.7345(3) 0.0337(9) Uani 1 1 d .
H4 H -0.0481 0.3730 0.6863 0.040 Uiso 1 1 calc R
C5 C -0.0499(3) 0.3661(3) 0.8135(3) 0.0361(10) Uani 1 1 d .
H5 H -0.0716 0.4107 0.8193 0.043 Uiso 1 1 calc R
C6 C -0.0333(3) 0.3215(3) 0.8844(3) 0.0349(10) Uani 1 1 d .
H6 H -0.0450 0.3360 0.9377 0.042 Uiso 1 1 calc R
C7 C 0.0005(3) 0.2559(3) 0.8763(3) 0.0325(9) Uani 1 1 d .
H7 H 0.0104 0.2262 0.9239 0.039 Uiso 1 1 calc R
C8 C 0.6342(3) 0.1716(2) 0.6860(3) 0.0307(9) Uani 1 1 d .
C9 C 0.7445(3) 0.2033(2) 0.5967(3) 0.0294(9) Uani 1 1 d .
H9 H 0.7877 0.2442 0.6075 0.035 Uiso 1 1 calc R
C10 C 0.7916(3) 0.1429(2) 0.6575(3) 0.0289(8) Uani 1 1 d .
H10 H 0.8560 0.1563 0.6971 0.035 Uiso 1 1 calc R
C11 C 0.7822(3) 0.1115(2) 0.5120(3) 0.0290(9) Uani 1 1 d .
C12 C 0.7312(4) 0.0798(2) 0.7783(3) 0.0334(10) Uani 1 1 d .
H12C H 0.6834 0.0898 0.8141 0.040 Uiso 1 1 calc R
H12D H 0.7991 0.0872 0.8142 0.040 Uiso 1 1 calc R
C13 C 0.8745(3) 0.0330(2) 0.6243(3) 0.0311(9) Uani 1 1 d .
H13A H 0.9038 0.0197 0.5759 0.037 Uiso 1 1 calc R
H13B H 0.9297 0.0474 0.6722 0.037 Uiso 1 1 calc R
C14 C 0.6469(3) -0.0327(2) 0.7731(3) 0.0304(9) Uani 1 1 d .
C15 C 0.8060(3) -0.0327(2) 0.7382(3) 0.0286(9) Uani 1 1 d .
H15 H 0.8677 -0.0255 0.7845 0.034 Uiso 1 1 calc R
C16 C 0.7664(3) -0.1075(3) 0.7381(3) 0.0304(9) Uani 1 1 d .
H16 H 0.8126 -0.1360 0.7812 0.036 Uiso 1 1 calc R
C17 C 0.7985(3) -0.0820(2) 0.6011(3) 0.0296(9) Uani 1 1 d .
C18 C 0.6081(3) -0.1559(2) 0.7791(3) 0.0318(9) Uani 1 1 d .
H18A H 0.5673 -0.1397 0.8183 0.038 Uiso 1 1 calc R
H18B H 0.6531 -0.1913 0.8097 0.038 Uiso 1 1 calc R
C19 C 0.7403(3) -0.1999(2) 0.6193(3) 0.0311(9) Uani 1 1 d .
H19C H 0.7705 -0.2309 0.6666 0.037 Uiso 1 1 calc R
H19D H 0.7724 -0.2084 0.5711 0.037 Uiso 1 1 calc R
C20 C 0.4390(3) -0.1739(2) 0.6801(3) 0.0312(9) Uani 1 1 d .
C21 C 0.5712(3) -0.2391(2) 0.6496(3) 0.0276(8) Uani 1 1 d .
H21 H 0.6031 -0.2778 0.6854 0.033 Uiso 1 1 calc R
C22 C 0.4707(3) -0.2600(2) 0.5859(3) 0.0277(8) Uani 1 1 d .
H22 H 0.4542 -0.3082 0.5937 0.033 Uiso 1 1 calc R
C23 C 0.5854(3) -0.2237(2) 0.5046(3) 0.0323(9) Uani 1 1 d .
C24 C 0.2890(3) -0.2154(2) 0.5698(3) 0.0335(9) Uani 1 1 d .
H24A H 0.2674 -0.2624 0.5573 0.040 Uiso 1 1 calc R
H24B H 0.2526 -0.1972 0.6113 0.040 Uiso 1 1 calc R
C25 C 0.4231(3) -0.2675(2) 0.4174(3) 0.0334(9) Uani 1 1 d .
H25A H 0.3856 -0.3082 0.4265 0.040 Uiso 1 1 calc R
H25B H 0.4639 -0.2792 0.3761 0.040 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'
Lu Lu -0.4720 5.8584 '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
O10 Lu O8 143.13(12) . .
O10 Lu O6 85.02(16) . .
O8 Lu O6 100.83(13) . .
O10 Lu O1 143.97(12) . .
O8 Lu O1 70.63(10) . .
O6 Lu O1 73.02(11) . .
O10 Lu O9 73.12(13) . .
O8 Lu O9 143.34(12) . .
O6 Lu O9 84.39(14) . .
O1 Lu O9 76.53(11) . .
O10 Lu O7 73.63(14) . .
O8 Lu O7 73.49(12) . .
O6 Lu O7 72.98(13) . .
O1 Lu O7 123.77(11) . .
O9 Lu O7 141.00(13) . .
O10 Lu O11 72.82(16) . .
O8 Lu O11 82.56(13) . .
O6 Lu O11 144.39(13) . .
O1 Lu O11 138.93(13) . .
O9 Lu O11 113.99(13) . .
O7 Lu O11 74.18(13) . .
O10 Lu O12 116.57(15) . .
O8 Lu O12 78.65(11) . .
O6 Lu O12 144.98(12) . .
O1 Lu O12 73.93(11) . .
O9 Lu O12 76.98(13) . .
O7 Lu O12 137.29(13) . .
O11 Lu O12 70.62(13) . .
O5 S1 O3 112.7(2) . .
O5 S1 O4 112.6(2) . .
O3 S1 O4 112.51(19) . .
O5 S1 C3 105.4(2) . .
O3 S1 C3 106.14(19) . .
O4 S1 C3 106.76(19) . .
C1 O1 Lu 139.2(3) . .
Lu O6 H6A 134.7 . .
Lu O6 H6B 115.7 . .
H6A O6 H6B 104.8 . .
Lu O7 H7A 129.6 . .
Lu O7 H7B 115.8 . .
H7A O7 H7B 103.2 . .
Lu O8 H8A 103.1 . .
Lu O8 H8B 129.7 . .
H8A O8 H8B 101.6 . .
Lu O9 H9A 105.8 . .
Lu O9 H9B 128.3 . .
H9A O9 H9B 101.7 . .
Lu O10 H10A 147.0 . .
Lu O10 H10B 99.1 . .
H10A O10 H10B 111.5 . .
Lu O11 H11A 102.7 . .
Lu O11 H11B 117.4 . .
H11A O11 H11B 114.5 . .
Lu O12 H12A 116.4 . .
Lu O12 H12B 104.9 . .
H12A O12 H12B 104.1 . .
H22A O22 H22B 98.1 . .
C8 N1 C9 113.3(4) . .
C8 N1 C25 123.1(4) . 3_656
C9 N1 C25 123.6(4) . 3_656
C8 N2 C12 124.4(4) . .
C8 N2 C10 111.7(4) . .
C12 N2 C10 122.8(4) . .
C11 N3 C10 113.2(4) . .
C11 N3 C13 121.1(4) . .
C10 N3 C13 122.2(4) . .
C11 N4 C9 112.6(4) . .
C11 N4 C24 121.3(4) . 3_656
C9 N4 C24 124.7(4) . 3_656
C14 N5 C12 121.8(4) . .
C14 N5 C15 111.2(4) . .
C12 N5 C15 122.8(4) . .
C14 N6 C16 112.3(4) . .
C14 N6 C18 122.5(4) . .
C16 N6 C18 124.5(4) . .
C17 N7 C19 122.6(4) . .
C17 N7 C16 112.0(4) . .
C19 N7 C16 124.2(4) . .
C17 N8 C13 123.3(4) . .
C17 N8 C15 112.9(4) . .
C13 N8 C15 123.7(4) . .
C20 N9 C21 112.1(4) . .
C20 N9 C18 122.9(4) . .
C21 N9 C18 124.3(4) . .
C20 N10 C24 122.9(4) . .
C20 N10 C22 112.2(3) . .
C24 N10 C22 124.7(4) . .
C23 N11 C25 121.9(4) . .
C23 N11 C22 112.4(4) . .
C25 N11 C22 125.3(4) . .
C23 N12 C19 122.5(4) . .
C23 N12 C21 112.3(3) . .
C19 N12 C21 123.5(4) . .
O20 N13 O19 126.4(10) . .
O20 N13 O21 112.3(10) . .
O19 N13 O21 121.3(9) . .
O2 C1 O1 125.5(4) . .
O2 C1 C2 118.4(4) . .
O1 C1 C2 116.2(4) . .
C3 C2 C7 118.6(4) . .
C3 C2 C1 123.6(4) . .
C7 C2 C1 117.8(4) . .
C2 C3 C4 120.3(4) . .
C2 C3 S1 121.5(3) . .
C4 C3 S1 118.2(3) . .
C5 C4 C3 120.6(4) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 C6 119.6(4) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C7 C6 C5 120.3(4) . .
C7 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C6 C7 C2 120.7(4) . .
C6 C7 H7 119.7 . .
C2 C7 H7 119.7 . .
O13 C8 N2 126.2(4) . .
O13 C8 N1 125.2(4) . .
N2 C8 N1 108.5(4) . .
N4 C9 N1 115.9(3) . .
N4 C9 C10 102.9(3) . .
N1 C9 C10 102.6(3) . .
N4 C9 H9 111.6 . .
N1 C9 H9 111.6 . .
C10 C9 H9 111.6 . .
N3 C10 N2 115.2(4) . .
N3 C10 C9 103.5(3) . .
N2 C10 C9 103.7(3) . .
N3 C10 H10 111.3 . .
N2 C10 H10 111.3 . .
C9 C10 H10 111.3 . .
O14 C11 N3 127.4(4) . .
O14 C11 N4 125.4(4) . .
N3 C11 N4 107.3(4) . .
N2 C12 N5 114.8(4) . .
N2 C12 H12C 108.6 . .
N5 C12 H12C 108.6 . .
N2 C12 H12D 108.6 . .
N5 C12 H12D 108.6 . .
H12C C12 H12D 107.5 . .
N8 C13 N3 113.9(3) . .
N8 C13 H13A 108.8 . .
N3 C13 H13A 108.8 . .
N8 C13 H13B 108.8 . .
N3 C13 H13B 108.8 . .
H13A C13 H13B 107.7 . .
O15 C14 N6 124.7(4) . .
O15 C14 N5 126.4(4) . .
N6 C14 N5 108.9(4) . .
N8 C15 N5 114.9(4) . .
N8 C15 C16 103.1(3) . .
N5 C15 C16 103.3(3) . .
N8 C15 H15 111.6 . .
N5 C15 H15 111.6 . .
C16 C15 H15 111.6 . .
N6 C16 N7 114.6(3) . .
N6 C16 C15 103.5(4) . .
N7 C16 C15 103.3(3) . .
N6 C16 H16 111.6 . .
N7 C16 H16 111.6 . .
C15 C16 H16 111.6 . .
O16 C17 N8 126.3(4) . .
O16 C17 N7 125.1(4) . .
N8 C17 N7 108.5(4) . .
N6 C18 N9 113.8(4) . .
N6 C18 H18A 108.8 . .
N9 C18 H18A 108.8 . .
N6 C18 H18B 108.8 . .
N9 C18 H18B 108.8 . .
H18A C18 H18B 107.7 . .
N7 C19 N12 113.5(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 126.0(4) . .
O17 C20 N10 125.6(4) . .
N9 C20 N10 108.4(4) . .
N9 C21 N12 114.0(3) . .
N9 C21 C22 103.9(3) . .
N12 C21 C22 103.0(3) . .
N9 C21 H21 111.8 . .
N12 C21 H21 111.8 . .
C22 C21 H21 111.8 . .
N10 C22 N11 115.1(3) . .
N10 C22 C21 103.3(3) . .
N11 C22 C21 103.6(3) . .
N10 C22 H22 111.4 . .
N11 C22 H22 111.4 . .
C21 C22 H22 111.4 . .
O18 C23 N11 125.6(4) . .
O18 C23 N12 125.9(4) . .
N11 C23 N12 108.5(4) . .
N4 C24 N10 113.2(3) 3_656 .
N4 C24 H24A 108.9 3_656 .
N10 C24 H24A 108.9 . .
N4 C24 H24B 108.9 3_656 .
N10 C24 H24B 108.9 . .
H24A C24 H24B 107.7 . .
N11 C25 N1 113.6(4) . 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
Lu O10 2.284(4) .
Lu O8 2.287(3) .
Lu O6 2.288(3) .
Lu O1 2.297(3) .
Lu O9 2.301(3) .
Lu O7 2.328(3) .
Lu O11 2.346(4) .
Lu O12 2.360(4) .
S1 O5 1.446(3) .
S1 O3 1.452(3) .
S1 O4 1.472(3) .
S1 C3 1.785(4) .
O1 C1 1.263(5) .
O2 C1 1.250(5) .
O6 H6A 0.8096 .
O6 H6B 0.9144 .
O7 H7A 0.9616 .
O7 H7B 0.8108 .
O8 H8A 0.7955 .
O8 H8B 0.8610 .
O9 H9A 0.8585 .
O9 H9B 0.8877 .
O10 H10A 0.7835 .
O10 H10B 0.8845 .
O11 H11A 0.8343 .
O11 H11B 0.7521 .
O12 H12A 0.8621 .
O12 H12B 0.8719 .
O13 C8 1.221(5) .
O14 C11 1.203(6) .
O15 C14 1.225(5) .
O16 C17 1.229(6) .
O17 C20 1.223(5) .
O18 C23 1.210(5) .
O19 N13 1.173(11) .
O20 N13 1.115(10) .
O21 N13 1.267(11) .
O22 H22A 0.9023 .
O22 H22B 0.9700 .
N1 C8 1.370(6) .
N1 C9 1.449(5) .
N1 C25 1.450(6) 3_656
N2 C8 1.365(6) .
N2 C12 1.437(6) .
N2 C10 1.466(5) .
N3 C11 1.358(6) .
N3 C10 1.439(6) .
N3 C13 1.450(6) .
N4 C11 1.391(6) .
N4 C9 1.440(6) .
N4 C24 1.444(6) 3_656
N5 C14 1.374(6) .
N5 C12 1.448(6) .
N5 C15 1.462(6) .
N6 C14 1.368(6) .
N6 C16 1.444(5) .
N6 C18 1.445(6) .
N7 C17 1.374(6) .
N7 C19 1.442(6) .
N7 C16 1.451(6) .
N8 C17 1.356(6) .
N8 C13 1.437(5) .
N8 C15 1.447(6) .
N9 C20 1.369(6) .
N9 C21 1.444(5) .
N9 C18 1.448(6) .
N10 C20 1.372(6) .
N10 C24 1.446(6) .
N10 C22 1.448(5) .
N11 C23 1.361(6) .
N11 C25 1.447(6) .
N11 C22 1.452(6) .
N12 C23 1.366(6) .
N12 C19 1.448(5) .
N12 C21 1.458(5) .
C1 C2 1.511(6) .
C2 C3 1.385(6) .
C2 C7 1.406(6) .
C3 C4 1.394(6) .
C4 C5 1.374(6) .
C4 H4 0.9300 .
C5 C6 1.390(7) .
C5 H5 0.9300 .
C6 C7 1.373(7) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C9 C10 1.557(6) .
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 1.553(7) .
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 1.543(6) .
C21 H21 0.9800 .
C22 H22 0.9800 .
C24 N4 1.444(6) 3_656
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 N1 1.450(6) 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 O22 0.81 1.86 2.665(6) 171.9 .
O6 H6B O23 0.91 1.87 2.719(6) 152.6 3_657
O7 H7A O13 0.96 1.75 2.693(5) 164.8 .
O7 H7B O15 0.81 1.94 2.731(5) 164.4 .
O8 H8A O4 0.80 2.01 2.748(4) 153.4 .
O8 H8B O18 0.86 1.81 2.653(5) 164.1 3_656
O9 H9A O2 0.86 1.77 2.620(5) 170.6 .
O9 H9B O19 0.89 2.18 2.882(8) 136.0 .
O10 H10A O17 0.78 1.95 2.699(5) 158.7 .
O10 H10B O19 0.88 1.97 2.724(8) 142.4 .
O11 H11A O14 0.83 1.96 2.661(5) 140.5 3_656
O11 H11B O25 0.75 2.11 2.796(12) 152.6 .
O12 H12A O3 0.86 1.91 2.749(5) 164.4 .
O12 H12B O16 0.87 1.97 2.829(5) 166.2 3_656
O22 H22A O4 0.90 2.00 2.881(5) 166.2 4_566
