#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/29/7012998.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_7012998
loop_
_publ_author_name
'David Chapon'
'Jean-Pierre Morel'
'Pascale Delangle'
'Christelle Gateau'
'Jacques Pécaut'
_publ_section_title
;
 Lanthanide(III) complexation by the ligand
 1,3,5-triamino-1,3,5-trideoxy-cis-inositol: an unusual thermodynamic
 behaviour across the rare-earth series
;
_journal_issue                   13
_journal_name_full               'Dalton Trans.'
_journal_page_first              2745
_journal_page_last               2749
_journal_paper_doi               10.1039/b303414c
_journal_year                    2003
_chemical_formula_sum            'C12 H52 Lu3 N6 O26 S1.5'
_chemical_formula_weight         1269.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 129.0270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.8101(17)
_cell_length_b                   15.4654(9)
_cell_length_c                   20.3601(12)
_cell_measurement_temperature    223(2)
_cell_volume                     6802.7(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.881
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18981
_diffrn_reflns_theta_full        29.06
_diffrn_reflns_theta_max         29.06
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    8.835
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4888
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.809
_refine_diff_density_min         -1.574
_refine_diff_density_rms         0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0318
_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)+(0.0420P)²+57.8756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                6408
_reflns_number_total             8003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303414c.txt
_cod_data_source_block           struc
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C12 H52 Lu3 N6 O26 S1.50'
_cod_database_code               7012998
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.98952(10) 0.71188(14) 0.58208(14) 0.0220(4) Uani 1 1 d . . .
O1S1 O 1.0593(5) 0.6957(8) 0.6229(8) 0.026(3) Uani 0.50 1 d P . .
O2S1 O 0.9562(7) 0.6378(9) 0.5433(8) 0.035(3) Uani 0.50 1 d P . .
O3S1 O 0.9767(3) 0.7796(5) 0.5251(4) 0.0425(19) Uani 1 1 d . . .
O4S1 O 0.9986(4) 0.7447(5) 0.6558(5) 0.0411(18) Uani 1 1 d . . .
O5S1 O 1.0278(6) 0.6380(9) 0.5985(9) 0.034(3) Uani 0.50 1 d P . .
O6S1 O 0.9218(6) 0.6707(9) 0.5340(9) 0.032(3) Uani 0.50 1 d P . .
S2 S 0.94176(19) 0.2753(3) 0.6247(3) 0.0185(8) Uani 0.50 1 d P . .
O1S2 O 0.9141(6) 0.3233(9) 0.6551(9) 0.036(3) Uani 0.50 1 d P . .
O2S2 O 0.8982(6) 0.2719(9) 0.5318(8) 0.030(3) Uani 0.50 1 d P . .
O3S2 O 0.9979(6) 0.3211(9) 0.6496(9) 0.031(3) Uani 0.50 1 d P . .
O4S2 O 0.9577(13) 0.184(2) 0.6595(17) 0.014(4) Uani 0.50 1 d P . .
O101 O 0.8811(8) 0.3087(12) 0.5498(11) 0.049(4) Uani 0.50 1 d P . .
O102 O 0.8893(7) 0.3622(10) 0.7017(10) 0.043(4) Uani 0.50 1 d P . .
O103 O 1.0689(6) 0.3673(9) 0.6990(9) 0.031(3) Uani 0.50 1 d P . .
O104 O 0.968(2) 0.191(3) 0.663(3) 0.080(14) Uani 0.50 1 d P . .
O105 O 1.0321(3) 0.9146(4) 0.8357(5) 0.0398(18) Uani 1 1 d . . .
O106 O 0.7218(3) 0.2849(4) 0.5317(4) 0.0318(16) Uani 1 1 d . . .
O107 O 0.5010(3) 0.4486(4) 0.3907(4) 0.0230(13) Uani 1 1 d . . .
O108 O 0.9102(4) 0.6792(7) 0.6781(6) 0.065(3) Uani 1 1 d . . .
O109 O 0.9349(7) 0.5115(7) 0.6733(8) 0.112(5) Uani 1 1 d . . .
O110 O 1.0193(7) 0.4788(9) 0.6052(11) 0.043(4) Uani 0.50 1 d P . .
O111 O 0.9781(6) 0.4835(9) 0.5937(8) 0.031(3) Uani 0.50 1 d P . .
Lu1 Lu 0.656217(14) 0.56381(2) 0.16726(2) 0.01038(8) Uani 1 1 d . . .
Lu2 Lu 0.808737(14) 0.48034(2) 0.33440(2) 0.01030(8) Uani 1 1 d . . .
Lu3 Lu 0.675761(14) 0.34079(2) 0.23146(2) 0.01016(8) Uani 1 1 d . . .
O1 O 0.6287(2) 0.4672(3) 0.2229(3) 0.0117(11) Uani 1 1 d . . .
O2 O 0.7375(2) 0.5805(3) 0.3064(3) 0.0118(11) Uani 1 1 d . . .
O3 O 0.7518(2) 0.4022(3) 0.3559(3) 0.0121(11) Uani 1 1 d . . .
O4 O 0.6481(2) 0.4265(3) 0.1254(3) 0.0109(11) Uani 1 1 d . . .
O5 O 0.7519(2) 0.5412(3) 0.2026(3) 0.0121(11) Uani 1 1 d . . .
O6 O 0.7695(2) 0.3561(3) 0.2571(3) 0.0119(11) Uani 1 1 d . . .
O11 O 0.5524(3) 0.5886(4) 0.0556(4) 0.0232(13) Uani 1 1 d . . .
O12 O 0.6607(3) 0.7128(4) 0.1424(4) 0.0242(13) Uani 1 1 d . . .
O13 O 0.8837(3) 0.5853(4) 0.3856(4) 0.0236(14) Uani 1 1 d . . .
O14 O 0.8963(3) 0.3997(4) 0.4397(4) 0.0208(13) Uani 1 1 d . . .
O15 O 0.7046(3) 0.2026(4) 0.2928(4) 0.0234(13) Uani 1 1 d . . .
O16 O 0.5756(3) 0.2834(4) 0.1407(4) 0.0210(13) Uani 1 1 d . . .
N1 N 0.6220(3) 0.6367(4) 0.2429(4) 0.0170(14) Uani 1 1 d . . .
H1N1 H 0.6333 0.6933 0.2537 0.020 Uiso 1 1 calc R . .
H2N1 H 0.5803 0.6323 0.2131 0.020 Uiso 1 1 calc R . .
N2 N 0.8284(3) 0.5276(4) 0.4672(4) 0.0164(14) Uani 1 1 d . . .
H1N2 H 0.8529 0.4895 0.5102 0.020 Uiso 1 1 calc R . .
H2N2 H 0.8456 0.5813 0.4837 0.020 Uiso 1 1 calc R . .
N3 N 0.6500(3) 0.3402(4) 0.3281(5) 0.0173(14) Uani 1 1 d . . .
H1N3 H 0.6087 0.3336 0.2993 0.021 Uiso 1 1 calc R . .
H2N3 H 0.6709 0.2980 0.3679 0.021 Uiso 1 1 calc R . .
N4 N 0.6512(3) 0.5564(4) 0.0395(4) 0.0143(13) Uani 1 1 d . . .
H1N4 H 0.6118 0.5474 -0.0087 0.017 Uiso 1 1 calc R . .
H2N4 H 0.6664 0.6053 0.0338 0.017 Uiso 1 1 calc R . .
N5 N 0.8552(3) 0.4488(4) 0.2633(4) 0.0143(13) Uani 1 1 d . . .
H1N5 H 0.8737 0.4962 0.2615 0.017 Uiso 1 1 calc R . .
H2N5 H 0.8828 0.4044 0.2887 0.017 Uiso 1 1 calc R . .
N6 N 0.6785(3) 0.2599(4) 0.1278(4) 0.0145(13) Uani 1 1 d . . .
H1N6 H 0.7031 0.2122 0.1517 0.017 Uiso 1 1 calc R . .
H2N6 H 0.6399 0.2439 0.0816 0.017 Uiso 1 1 calc R . .
C1 C 0.6317(3) 0.4932(5) 0.2929(5) 0.0124(15) Uani 1 1 d . . .
H1 H 0.5892 0.4921 0.2744 0.015 Uiso 1 1 calc R . .
C2 C 0.6566(4) 0.5848(5) 0.3213(5) 0.0137(16) Uani 1 1 d . . .
H2 H 0.6487 0.6068 0.3594 0.016 Uiso 1 1 calc R . .
C3 C 0.7260(4) 0.5915(5) 0.3646(5) 0.0143(16) Uani 1 1 d . . .
H3 H 0.7399 0.6504 0.3887 0.017 Uiso 1 1 calc R . .
C4 C 0.7638(4) 0.5274(5) 0.4373(5) 0.0133(15) Uani 1 1 d . . .
H4 H 0.7636 0.5444 0.4840 0.016 Uiso 1 1 calc R . .
C5 C 0.7396(3) 0.4347(5) 0.4091(5) 0.0129(15) Uani 1 1 d . . .
H5 H 0.7623 0.3980 0.4604 0.016 Uiso 1 1 calc R . .
C6 C 0.6714(3) 0.4278(5) 0.3664(5) 0.0130(15) Uani 1 1 d . . .
H6 H 0.6648 0.4362 0.4084 0.016 Uiso 1 1 calc R . .
C11 C 0.6625(3) 0.4032(5) 0.0719(5) 0.0112(15) Uani 1 1 d . . .
H11 H 0.6234 0.3877 0.0159 0.013 Uiso 1 1 calc R . .
C12 C 0.6910(3) 0.4811(5) 0.0601(5) 0.0116(15) Uani 1 1 d . . .
H12 H 0.6928 0.4697 0.0139 0.014 Uiso 1 1 calc R . .
C13 C 0.7551(3) 0.5038(5) 0.1414(5) 0.0124(15) Uani 1 1 d . . .
H13 H 0.7732 0.5476 0.1271 0.015 Uiso 1 1 calc R . .
C14 C 0.7987(4) 0.4248(5) 0.1790(5) 0.0127(15) Uani 1 1 d . . .
H14 H 0.8094 0.4093 0.1424 0.015 Uiso 1 1 calc R . .
C15 C 0.7702(3) 0.3466(5) 0.1887(5) 0.0119(15) Uani 1 1 d . . .
H15 H 0.7970 0.2964 0.2017 0.014 Uiso 1 1 calc R . .
C16 C 0.7050(4) 0.3248(5) 0.1064(5) 0.0140(16) Uani 1 1 d . . .
H16 H 0.7077 0.3018 0.0634 0.017 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
_geom_angle_publ_flag
O2S1 S1 O3S1 114.3(7) . . ?
O2S1 S1 O4S1 120.3(7) . . ?
O3S1 S1 O4S1 112.0(4) . . ?
O2S1 S1 O5S1 66.7(9) . . ?
O3S1 S1 O5S1 122.4(6) . . ?
O4S1 S1 O5S1 114.4(7) . . ?
O2S1 S1 O1S1 109.4(9) . . ?
O3S1 S1 O1S1 98.0(6) . . ?
O4S1 S1 O1S1 99.0(6) . . ?
O5S1 S1 O1S1 43.3(6) . . ?
O2S1 S1 O6S1 37.8(7) . . ?
O3S1 S1 O6S1 101.4(6) . . ?
O4S1 S1 O6S1 98.2(6) . . ?
O5S1 S1 O6S1 103.7(8) . . ?
O1S1 S1 O6S1 146.9(7) . . ?
O5S1 O1S1 S1 62.3(8) . . ?
O6S1 O2S1 S1 84.4(13) . . ?
O6S1 O2S1 O5S1 141.4(16) . . ?
S1 O2S1 O5S1 59.2(7) . . ?
O1S1 O5S1 S1 74.4(10) . . ?
O1S1 O5S1 O2S1 127.6(13) . . ?
S1 O5S1 O2S1 54.1(7) . . ?
O2S1 O6S1 S1 57.8(10) . . ?
O104 S2 O1S2 116.3(18) . . ?
O104 S2 O2S2 113.0(19) . . ?
O1S2 S2 O2S2 109.7(9) . . ?
O104 S2 O101 136.5(19) . . ?
O1S2 S2 O101 72.3(9) . . ?
O2S2 S2 O101 37.5(7) . . ?
O104 S2 O3S2 100.5(17) . . ?
O1S2 S2 O3S2 109.6(8) . . ?
O2S2 S2 O3S2 107.0(8) . . ?
O101 S2 O3S2 117.1(9) . . ?
O104 S2 O4S2 10(2) . . ?
O1S2 S2 O4S2 110.7(11) . . ?
O2S2 S2 O4S2 109.2(12) . . ?
O101 S2 O4S2 127.9(13) . . ?
O3S2 S2 O4S2 110.5(12) . . ?
S2 O1S2 O102 169.3(12) . . ?
S2 O1S2 O101 54.5(8) . . ?
O102 O1S2 O101 133.7(12) . . ?
O101 O2S2 S2 71.9(14) . . ?
S2 O3S2 O103 168.1(11) . . ?
O2S2 O101 S2 70.5(14) . . ?
O2S2 O101 O1S2 123.4(18) . . ?
S2 O101 O1S2 53.2(7) . . ?
O103 O102 O1S2 122.3(11) 6_757 . ?
O102 O103 O3S2 112.3(10) 6_757 . ?
O4 Lu1 O2 111.42(18) . . ?
O4 Lu1 O1 65.40(17) . . ?
O2 Lu1 O1 80.57(18) . . ?
O4 Lu1 O5 78.19(18) . . ?
O2 Lu1 O5 65.20(18) . . ?
O1 Lu1 O5 115.38(18) . . ?
O4 Lu1 O11 91.1(2) . . ?
O2 Lu1 O11 148.41(19) . . ?
O1 Lu1 O11 89.7(2) . . ?
O5 Lu1 O11 144.2(2) . . ?
O4 Lu1 O12 147.25(19) . . ?
O2 Lu1 O12 90.6(2) . . ?
O1 Lu1 O12 145.09(19) . . ?
O5 Lu1 O12 90.45(19) . . ?
O11 Lu1 O12 80.3(2) . . ?
O4 Lu1 N4 68.75(19) . . ?
O2 Lu1 N4 131.28(19) . . ?
O1 Lu1 N4 131.73(19) . . ?
O5 Lu1 N4 67.53(19) . . ?
O11 Lu1 N4 76.7(2) . . ?
O12 Lu1 N4 78.5(2) . . ?
O4 Lu1 N1 131.77(19) . . ?
O2 Lu1 N1 69.5(2) . . ?
O1 Lu1 N1 67.5(2) . . ?
O5 Lu1 N1 132.9(2) . . ?
O11 Lu1 N1 79.0(2) . . ?
O12 Lu1 N1 77.8(2) . . ?
N4 Lu1 N1 148.4(2) . . ?
O4 Lu1 Lu3 35.87(13) . . ?
O2 Lu1 Lu3 81.48(13) . . ?
O1 Lu1 Lu3 38.16(12) . . ?
O5 Lu1 Lu3 82.01(12) . . ?
O11 Lu1 Lu3 108.89(15) . . ?
O12 Lu1 Lu3 170.81(15) . . ?
N4 Lu1 Lu3 103.20(14) . . ?
N1 Lu1 Lu3 103.54(15) . . ?
O4 Lu1 Lu2 78.32(13) . . ?
O2 Lu1 Lu2 37.68(12) . . ?
O1 Lu1 Lu2 81.96(13) . . ?
O5 Lu1 Lu2 37.99(13) . . ?
O11 Lu1 Lu2 168.54(15) . . ?
O12 Lu1 Lu2 110.99(15) . . ?
N4 Lu1 Lu2 103.01(14) . . ?
N1 Lu1 Lu2 104.75(16) . . ?
Lu3 Lu1 Lu2 59.829(9) . . ?
O3 Lu2 O6 65.82(18) . . ?
O3 Lu2 O2 78.82(18) . . ?
O6 Lu2 O2 115.82(19) . . ?
O3 Lu2 O5 113.53(19) . . ?
O6 Lu2 O5 81.99(19) . . ?
O2 Lu2 O5 65.11(18) . . ?
O3 Lu2 O13 147.0(2) . . ?
O6 Lu2 O13 143.92(19) . . ?
O2 Lu2 O13 91.75(19) . . ?
O5 Lu2 O13 90.0(2) . . ?
O3 Lu2 O14 89.36(19) . . ?
O6 Lu2 O14 87.3(2) . . ?
O2 Lu2 O14 145.64(19) . . ?
O5 Lu2 O14 147.43(19) . . ?
O13 Lu2 O14 80.7(2) . . ?
O3 Lu2 N2 69.4(2) . . ?
O6 Lu2 N2 132.4(2) . . ?
O2 Lu2 N2 68.7(2) . . ?
O5 Lu2 N2 131.7(2) . . ?
O13 Lu2 N2 77.7(2) . . ?
O14 Lu2 N2 76.9(2) . . ?
O3 Lu2 N5 133.43(19) . . ?
O6 Lu2 N5 68.68(19) . . ?
O2 Lu2 N5 131.67(19) . . ?
O5 Lu2 N5 68.39(19) . . ?
O13 Lu2 N5 75.6(2) . . ?
O14 Lu2 N5 79.1(2) . . ?
N2 Lu2 N5 146.4(2) . . ?
O3 Lu2 Lu3 36.71(13) . . ?
O6 Lu2 Lu3 39.00(12) . . ?
O2 Lu2 Lu3 81.36(13) . . ?
O5 Lu2 Lu3 82.33(13) . . ?
O13 Lu2 Lu3 171.33(16) . . ?
O14 Lu2 Lu3 107.91(14) . . ?
N2 Lu2 Lu3 104.42(14) . . ?
N5 Lu2 Lu3 105.03(14) . . ?
O3 Lu2 Lu1 79.75(13) . . ?
O6 Lu2 Lu1 83.28(13) . . ?
O2 Lu2 Lu1 37.27(13) . . ?
O5 Lu2 Lu1 38.28(12) . . ?
O13 Lu2 Lu1 111.38(16) . . ?
O14 Lu2 Lu1 167.82(14) . . ?
N2 Lu2 Lu1 103.94(15) . . ?
N5 Lu2 Lu1 104.49(15) . . ?
Lu3 Lu2 Lu1 59.983(9) . . ?
O4 Lu3 O3 110.38(19) . . ?
O4 Lu3 O1 65.51(17) . . ?
O3 Lu3 O1 79.20(18) . . ?
O4 Lu3 O6 79.06(18) . . ?
O3 Lu3 O6 65.02(18) . . ?
O1 Lu3 O6 115.77(17) . . ?
O4 Lu3 O16 87.0(2) . . ?
O3 Lu3 O16 149.10(19) . . ?
O1 Lu3 O16 85.67(19) . . ?
O6 Lu3 O16 145.49(19) . . ?
O4 Lu3 O15 148.74(19) . . ?
O3 Lu3 O15 91.2(2) . . ?
O1 Lu3 O15 143.43(19) . . ?
O6 Lu3 O15 90.79(19) . . ?
O16 Lu3 O15 85.0(2) . . ?
O4 Lu3 N3 132.7(2) . . ?
O3 Lu3 N3 69.1(2) . . ?
O1 Lu3 N3 68.2(2) . . ?
O6 Lu3 N3 131.6(2) . . ?
O16 Lu3 N3 80.3(2) . . ?
O15 Lu3 N3 75.4(2) . . ?
O4 Lu3 N6 69.68(19) . . ?
O3 Lu3 N6 131.10(19) . . ?
O1 Lu3 N6 133.0(2) . . ?
O6 Lu3 N6 67.29(19) . . ?
O16 Lu3 N6 78.3(2) . . ?
O15 Lu3 N6 79.1(2) . . ?
N3 Lu3 N6 147.9(2) . . ?
O4 Lu3 Lu2 78.91(13) . . ?
O3 Lu3 Lu2 36.65(13) . . ?
O1 Lu3 Lu2 82.03(13) . . ?
O6 Lu3 Lu2 38.11(12) . . ?
O16 Lu3 Lu2 164.18(14) . . ?
O15 Lu3 Lu2 110.76(15) . . ?
N3 Lu3 Lu2 104.11(15) . . ?
N6 Lu3 Lu2 103.02(14) . . ?
O4 Lu3 Lu1 36.37(13) . . ?
O3 Lu3 Lu1 79.88(13) . . ?
O1 Lu3 Lu1 37.80(12) . . ?
O6 Lu3 Lu1 82.87(12) . . ?
O16 Lu3 Lu1 104.08(14) . . ?
O15 Lu3 Lu1 170.65(15) . . ?
N3 Lu3 Lu1 103.76(15) . . ?
N6 Lu3 Lu1 104.52(14) . . ?
Lu2 Lu3 Lu1 60.188(9) . . ?
C1 O1 Lu1 118.8(4) . . ?
C1 O1 Lu3 119.3(4) . . ?
Lu1 O1 Lu3 104.04(19) . . ?
C3 O2 Lu1 119.1(4) . . ?
C3 O2 Lu2 119.2(4) . . ?
Lu1 O2 Lu2 105.0(2) . . ?
C5 O3 Lu2 119.8(4) . . ?
C5 O3 Lu3 120.2(4) . . ?
Lu2 O3 Lu3 106.6(2) . . ?
C11 O4 Lu3 120.1(4) . . ?
C11 O4 Lu1 121.4(4) . . ?
Lu3 O4 Lu1 107.8(2) . . ?
C13 O5 Lu2 118.7(4) . . ?
C13 O5 Lu1 118.9(4) . . ?
Lu2 O5 Lu1 103.7(2) . . ?
C15 O6 Lu2 118.0(4) . . ?
C15 O6 Lu3 118.5(4) . . ?
Lu2 O6 Lu3 102.88(19) . . ?
C2 N1 Lu1 100.2(4) . . ?
C4 N2 Lu2 99.8(4) . . ?
C6 N3 Lu3 101.1(4) . . ?
C12 N4 Lu1 101.4(4) . . ?
C14 N5 Lu2 99.4(4) . . ?
C16 N6 Lu3 101.3(4) . . ?
O1 C1 C2 111.6(6) . . ?
O1 C1 C6 109.8(6) . . ?
C2 C1 C6 111.3(6) . . ?
N1 C2 C1 105.3(6) . . ?
N1 C2 C3 108.1(6) . . ?
C1 C2 C3 112.7(6) . . ?
O2 C3 C4 110.7(6) . . ?
O2 C3 C2 111.9(6) . . ?
C4 C3 C2 111.2(6) . . ?
N2 C4 C3 108.2(6) . . ?
N2 C4 C5 106.7(6) . . ?
C3 C4 C5 111.9(6) . . ?
O3 C5 C6 110.7(6) . . ?
O3 C5 C4 110.9(6) . . ?
C6 C5 C4 112.2(6) . . ?
N3 C6 C5 108.0(6) . . ?
N3 C6 C1 106.3(6) . . ?
C5 C6 C1 112.4(6) . . ?
O4 C11 C16 111.1(6) . . ?
O4 C11 C12 109.9(6) . . ?
C16 C11 C12 111.6(6) . . ?
N4 C12 C13 106.4(6) . . ?
N4 C12 C11 107.1(6) . . ?
C13 C12 C11 112.1(6) . . ?
O5 C13 C12 111.6(6) . . ?
O5 C13 C14 110.5(6) . . ?
C12 C13 C14 111.9(6) . . ?
N5 C14 C15 108.1(6) . . ?
N5 C14 C13 107.9(6) . . ?
C15 C14 C13 112.4(6) . . ?
O6 C15 C14 112.2(6) . . ?
O6 C15 C16 110.9(6) . . ?
C14 C15 C16 112.6(6) . . ?
N6 C16 C11 107.1(6) . . ?
N6 C16 C15 107.1(6) . . ?
C11 C16 C15 111.5(6) . . ?
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
S1 O2S1 1.368(12) . ?
S1 O3S1 1.431(7) . ?
S1 O4S1 1.447(7) . ?
S1 O5S1 1.450(13) . ?
S1 O1S1 1.578(11) . ?
S1 O6S1 1.610(13) . ?
O1S1 O5S1 1.124(17) . ?
O2S1 O6S1 0.992(18) . ?
O2S1 O5S1 1.551(19) . ?
S2 O104 1.46(5) . ?
S2 O1S2 1.459(13) . ?
S2 O2S2 1.471(14) . ?
S2 O101 1.483(18) . ?
S2 O3S2 1.483(12) . ?
S2 O4S2 1.52(3) . ?
O1S2 O102 1.599(19) . ?
O1S2 O101 1.74(2) . ?
O2S2 O101 0.951(18) . ?
O3S2 O103 1.709(17) . ?
O102 O103 1.58(2) 6_757 ?
O103 O102 1.58(2) 6_757 ?
O110 O111 1.016(16) . ?
Lu1 O4 2.246(5) . ?
Lu1 O2 2.266(5) . ?
Lu1 O1 2.279(5) . ?
Lu1 O5 2.305(5) . ?
Lu1 O11 2.320(6) . ?
Lu1 O12 2.379(6) . ?
Lu1 N4 2.518(6) . ?
Lu1 N1 2.528(6) . ?
Lu1 Lu3 3.6064(5) . ?
Lu1 Lu2 3.6139(5) . ?
Lu2 O3 2.243(5) . ?
Lu2 O6 2.280(5) . ?
Lu2 O2 2.287(5) . ?
Lu2 O5 2.290(5) . ?
Lu2 O13 2.309(6) . ?
Lu2 O14 2.347(6) . ?
Lu2 N2 2.507(7) . ?
Lu2 N5 2.522(6) . ?
Lu2 Lu3 3.6008(5) . ?
Lu3 O4 2.219(5) . ?
Lu3 O3 2.247(5) . ?
Lu3 O1 2.297(5) . ?
Lu3 O6 2.325(5) . ?
Lu3 O16 2.341(5) . ?
Lu3 O15 2.347(6) . ?
Lu3 N3 2.482(7) . ?
Lu3 N6 2.496(6) . ?
O1 C1 1.431(9) . ?
O2 C3 1.417(9) . ?
O3 C5 1.416(8) . ?
O4 C11 1.422(8) . ?
O5 C13 1.427(9) . ?
O6 C15 1.413(9) . ?
N1 C2 1.477(10) . ?
N2 C4 1.489(9) . ?
N3 C6 1.487(10) . ?
N4 C12 1.473(9) . ?
N5 C14 1.468(10) . ?
N6 C16 1.464(9) . ?
C1 C2 1.522(10) . ?
C1 C6 1.551(11) . ?
C2 C3 1.541(10) . ?
C3 C4 1.524(11) . ?
C4 C5 1.534(10) . ?
C5 C6 1.511(10) . ?
C11 C16 1.522(10) . ?
C11 C12 1.542(10) . ?
C12 C13 1.525(10) . ?
C13 C14 1.544(10) . ?
C14 C15 1.526(10) . ?
C15 C16 1.543(11) . ?
