#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/99/2219989.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2219989
loop_
_publ_author_name
'Wang, Jian-Ge'
'Qin, Jian-Hua'
_publ_section_title
;catena-Poly[[[diaqualanthanum(III)]-tetrakis[μ-N-(4-acetamidophenylsulfonyl)glycinato]-[diaqualanthanum(III)]-bis[μ-N-(4-acetamidophenylsulfonyl)glycinato]]
 4,4'-bipyridine disolvate tetradecahydrate]
;
_journal_coeditor_code           SI2111
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1364
_journal_page_last               m1365
_journal_paper_doi               10.1107/S1600536808031450
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[La2  (C10 H11 N2 O5 S)6 (H2 O)4], 2C10 H8 N2, 14H2 O'
_chemical_formula_moiety
'C60 H74 La2 N12 O34 S6, 2(C10 H8 N2), 14(H2 O)'
_chemical_formula_sum            'C80 H118 La2 N16 O48 S6'
_chemical_formula_weight         2542.08
_chemical_name_systematic
;
catena-Poly[[[diaqualanthanum(III)]-tetrakis[μ-N-(4-
acetamidophenylsulfonyl)glycinato]-[diaqualanthanum(III)]-bis[μ-N-
(4-acetamidophenylsulfonyl)glycinato]] 4,4'-bipyridine disolvate
tetradecahydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.9710(10)
_cell_angle_beta                 105.7580(10)
_cell_angle_gamma                93.6920(10)
_cell_formula_units_Z            1
_cell_length_a                   9.6379(8)
_cell_length_b                   16.9589(13)
_cell_length_c                   17.6005(14)
_cell_measurement_reflns_used    6389
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      2.45
_cell_volume                     2707.9(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20875
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  0.9249
_exptl_absorpt_correction_T_min  0.7903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         10013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0315
_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)+(0.0313P)²+0.7554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                8632
_reflns_number_total             10013
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            si2111.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2219989
_cod_database_fobs_code          2219989
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
La La1 0.258177(16) 0.499734(10) -0.006109(9) 0.02304(6) Uani d . 1
S S1 0.89294(8) 0.61909(5) 0.34921(5) 0.03773(19) Uani d . 1
S S2 0.40219(7) 0.42159(4) 0.29358(4) 0.02678(16) Uani d . 1
S S3 0.79434(8) 0.25355(4) 0.15572(5) 0.03198(17) Uani d . 1
O O1 0.1618(2) 0.63523(12) 0.02011(13) 0.0401(5) Uani d . 1
H H1W 0.1905 0.6766 0.0076 0.060 Uiso d R 1
H H2W 0.0832 0.6385 0.0304 0.060 Uiso d R 1
O O2 0.1060(2) 0.35582(12) -0.05495(13) 0.0386(5) Uani d . 1
H H3W 0.1297 0.3181 -0.0310 0.058 Uiso d R 1
H H4W 0.0889 0.3404 -0.1041 0.058 Uiso d R 1
O O3 0.9777(3) 0.89637(17) 0.55106(19) 0.0810(9) Uani d . 1
H H5W 1.0301 0.9414 0.5706 0.121 Uiso d R 1
H H6W 1.0277 0.8587 0.5598 0.121 Uiso d R 1
O O4 0.0218(3) 0.72632(16) 0.20987(16) 0.0789(9) Uani d . 1
H H7W 0.0659 0.7723 0.2191 0.118 Uiso d R 1
H H8W 0.0159 0.7125 0.2516 0.118 Uiso d R 1
O O5 0.2932(4) 0.6603(2) 0.24267(18) 0.1020(11) Uani d . 1
H H9W 0.2167 0.6808 0.2264 0.153 Uiso d R 1
H H10W 0.3196 0.6362 0.2049 0.153 Uiso d R 1
O O6 0.4132(3) 0.64998(15) 0.39867(17) 0.0699(8) Uani d . 1
H H11W 0.3585 0.6546 0.3543 0.105 Uiso d R 1
H H12W 0.4297 0.6019 0.3966 0.105 Uiso d R 1
O O7 0.6218(3) 0.78156(17) 0.4194(2) 0.0926(10) Uani d . 1
H H13W 0.6996 0.7618 0.4238 0.139 Uiso d R 1
H H14W 0.5515 0.7454 0.4052 0.139 Uiso d R 1
O O8 0.6063(3) 0.91138(16) 0.34828(18) 0.0782(9) Uani d . 1
H H15W 0.5455 0.9364 0.3641 0.117 Uiso d R 1
H H16W 0.5898 0.8604 0.3557 0.117 Uiso d R 1
O O9 0.9044(4) 0.9414(2) 0.3991(2) 0.1052(11) Uani d . 1
H H17W 0.8183 0.9502 0.3867 0.158 Uiso d R 1
H H18W 0.9513 0.9024 0.4112 0.158 Uiso d R 1
O O10 0.6339(2) 0.56824(14) 0.10554(12) 0.0466(6) Uani d . 1
O O11 0.4217(2) 0.57523(12) 0.13048(12) 0.0365(5) Uani d . 1
O O12 1.0380(2) 0.61964(15) 0.34221(14) 0.0547(7) Uani d . 1
O O13 0.8544(3) 0.68756(14) 0.39538(14) 0.0525(6) Uani d . 1
O O14 0.8725(3) 0.23576(15) 0.42586(15) 0.0578(7) Uani d . 1
O O15 0.1129(2) 0.48426(12) 0.08728(11) 0.0336(5) Uani d . 1
O O16 -0.07047(19) 0.50076(12) 0.14005(11) 0.0338(5) Uani d . 1
O O17 0.53348(19) 0.41848(12) 0.27017(12) 0.0346(5) Uani d . 1
O O18 0.3960(2) 0.48139(12) 0.36059(12) 0.0397(5) Uani d . 1
O O19 0.4620(3) 0.04174(16) 0.3733(2) 0.0774(9) Uani d . 1
O O20 0.3830(2) 0.39887(12) 0.06651(12) 0.0353(5) Uani d . 1
O O21 0.6009(2) 0.39877(14) 0.04656(14) 0.0490(6) Uani d . 1
O O22 0.9197(2) 0.28575(13) 0.22222(13) 0.0436(5) Uani d . 1
O O23 0.8024(2) 0.24757(13) 0.07503(13) 0.0435(5) Uani d . 1
O O24 0.5300(4) -0.14674(17) 0.0583(2) 0.0925(11) Uani d . 1
N N1 0.1019(4) -0.1134(2) 0.2089(2) 0.0775(11) Uani d . 1
N N2 0.1528(3) 0.22331(19) 0.0229(2) 0.0563(8) Uani d . 1
N N3 0.7608(3) 0.33389(16) 0.48231(15) 0.0403(6) Uani d . 1
H H3 0.7066 0.3425 0.5138 0.048 Uiso calc R 1
N N4 0.7902(2) 0.60788(15) 0.25785(14) 0.0345(6) Uani d . 1
H H4 0.8214 0.5761 0.2250 0.041 Uiso d R 1
N N5 0.2777(3) 0.11179(16) 0.39024(17) 0.0453(7) Uani d . 1
H H5 0.2003 0.1090 0.4055 0.054 Uiso calc R 1
N N6 0.2788(2) 0.43271(14) 0.21596(14) 0.0299(5) Uani d . 1
H H6 0.2968 0.4242 0.1702 0.036 Uiso calc R 1
N N7 0.6052(3) -0.07706(17) 0.18688(19) 0.0569(8) Uani d . 1
H H7 0.6140 -0.0819 0.2357 0.068 Uiso calc R 1
N N8 0.6694(3) 0.30760(15) 0.16910(15) 0.0364(6) Uani d . 1
H H8 0.6871 0.3433 0.2127 0.044 Uiso calc R 1
C C1 0.0358(4) -0.0486(3) 0.2233(2) 0.0661(11) Uani d . 1
H H1 -0.0241 -0.0493 0.2568 0.079 Uiso calc R 1
C C2 0.0498(4) 0.0198(2) 0.1921(2) 0.0566(10) Uani d . 1
H H2 0.0004 0.0632 0.2048 0.068 Uiso calc R 1
C C3 0.1373(4) 0.0238(2) 0.1419(2) 0.0543(9) Uani d . 1
C C4 0.2095(5) -0.0430(3) 0.1278(3) 0.0819(15) Uani d . 1
H H4A 0.2716 -0.0434 0.0955 0.098 Uiso calc R 1
C C5 0.1892(6) -0.1087(3) 0.1616(4) 0.1008(18) Uani d . 1
H H5A 0.2391 -0.1525 0.1510 0.121 Uiso calc R 1
C C6 0.1388(4) 0.2322(2) 0.0971(2) 0.0538(9) Uani d . 1
H H6A 0.1310 0.2837 0.1229 0.065 Uiso calc R 1
C C7 0.1351(4) 0.1704(2) 0.1382(2) 0.0491(9) Uani d . 1
H H7A 0.1246 0.1806 0.1898 0.059 Uiso calc R 1
C C8 0.1470(4) 0.0932(2) 0.1023(2) 0.0478(9) Uani d . 1
C C9 0.1627(5) 0.0831(2) 0.0258(3) 0.0688(12) Uani d . 1
H H9 0.1717 0.0322 -0.0009 0.083 Uiso calc R 1
C C10 0.1652(5) 0.1486(3) -0.0111(3) 0.0710(12) Uani d . 1
H H10 0.1762 0.1399 -0.0627 0.085 Uiso calc R 1
C C11 0.7557(5) 0.2052(2) 0.5219(2) 0.0692(12) Uani d . 1
H H11A 0.6888 0.1607 0.4873 0.104 Uiso calc R 1
H H11B 0.7094 0.2352 0.5575 0.104 Uiso calc R 1
H H11C 0.8393 0.1853 0.5530 0.104 Uiso calc R 1
C C12 0.8020(4) 0.2592(2) 0.4717(2) 0.0442(8) Uani d . 1
C C13 0.7945(3) 0.39958(19) 0.44881(17) 0.0342(7) Uani d . 1
C C14 0.7545(4) 0.4732(2) 0.47753(18) 0.0436(8) Uani d . 1
H H14 0.7073 0.4773 0.5174 0.052 Uiso calc R 1
C C15 0.7837(4) 0.5404(2) 0.44775(18) 0.0426(8) Uani d . 1
H H15 0.7568 0.5897 0.4677 0.051 Uiso calc R 1
C C16 0.8528(3) 0.53434(18) 0.38848(17) 0.0326(7) Uani d . 1
C C17 0.8907(3) 0.4608(2) 0.35814(19) 0.0414(8) Uani d . 1
H H17 0.9350 0.4566 0.3171 0.050 Uiso calc R 1
C C18 0.8631(3) 0.3936(2) 0.38838(19) 0.0405(8) Uani d . 1
H H18 0.8903 0.3444 0.3684 0.049 Uiso calc R 1
C C19 0.6322(3) 0.60124(18) 0.24138(17) 0.0315(7) Uani d . 1
H H19A 0.6044 0.6521 0.2640 0.038 Uiso calc R 1
H H19B 0.6010 0.5600 0.2671 0.038 Uiso calc R 1
C C20 0.5574(3) 0.57995(16) 0.15174(17) 0.0278(6) Uani d . 1
C C21 0.2910(4) -0.0189(2) 0.4262(3) 0.0635(11) Uani d . 1
H H21A 0.2954 -0.0701 0.3941 0.095 Uiso calc R 1
H H21B 0.1918 -0.0127 0.4242 0.095 Uiso calc R 1
H H21C 0.3467 -0.0165 0.4810 0.095 Uiso calc R 1
C C22 0.3518(4) 0.0474(2) 0.3941(2) 0.0489(9) Uani d . 1
C C23 0.3099(3) 0.18314(18) 0.36461(19) 0.0371(7) Uani d . 1
C C24 0.2253(3) 0.24512(19) 0.3760(2) 0.0425(8) Uani d . 1
H H24 0.1507 0.2379 0.3993 0.051 Uiso calc R 1
C C25 0.2512(3) 0.31701(19) 0.35326(18) 0.0382(7) Uani d . 1
H H25 0.1944 0.3582 0.3613 0.046 Uiso calc R 1
C C26 0.3621(3) 0.32816(17) 0.31820(16) 0.0291(6) Uani d . 1
C C27 0.4451(3) 0.26621(19) 0.30571(19) 0.0396(8) Uani d . 1
H H27 0.5189 0.2734 0.2819 0.048 Uiso calc R 1
C C28 0.4193(4) 0.1935(2) 0.3285(2) 0.0448(8) Uani d . 1
H H28 0.4749 0.1520 0.3195 0.054 Uiso calc R 1
C C29 0.1371(3) 0.45656(18) 0.21862(17) 0.0293(6) Uani d . 1
H H29A 0.1504 0.5004 0.2643 0.035 Uiso calc R 1
H H29B 0.0794 0.4115 0.2267 0.035 Uiso calc R 1
C C30 0.0555(3) 0.48297(16) 0.14311(16) 0.0242(6) Uani d . 1
C C31 0.5402(6) -0.2210(2) 0.1623(3) 0.0936(16) Uani d . 1
H H31A 0.4702 -0.2606 0.1222 0.140 Uiso calc R 1
H H31B 0.5082 -0.2087 0.2096 0.140 Uiso calc R 1
H H31C 0.6322 -0.2418 0.1757 0.140 Uiso calc R 1
C C32 0.5558(4) -0.1454(2) 0.1296(3) 0.0618(11) Uani d . 1
C C33 0.6435(4) 0.00059(19) 0.1758(2) 0.0422(8) Uani d . 1
C C34 0.6969(4) 0.0612(2) 0.2442(2) 0.0486(9) Uani d . 1
H H34 0.7012 0.0497 0.2945 0.058 Uiso calc R 1
C C35 0.7435(4) 0.1381(2) 0.2387(2) 0.0449(8) Uani d . 1
H H35 0.7798 0.1779 0.2849 0.054 Uiso calc R 1
C C36 0.7356(3) 0.15532(17) 0.16363(18) 0.0328(7) Uani d . 1
C C37 0.6801(4) 0.0964(2) 0.0957(2) 0.0467(8) Uani d . 1
H H37 0.6738 0.1084 0.0454 0.056 Uiso calc R 1
C C38 0.6338(4) 0.0197(2) 0.1014(2) 0.0525(9) Uani d . 1
H H38 0.5958 -0.0196 0.0549 0.063 Uiso calc R 1
C C39 0.5270(3) 0.29862(17) 0.11036(17) 0.0307(7) Uani d . 1
H H39A 0.4526 0.2903 0.1368 0.037 Uiso calc R 1
H H39B 0.5182 0.2513 0.0688 0.037 Uiso calc R 1
C C40 0.5024(3) 0.37176(16) 0.07175(16) 0.0266(6) Uani d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
La La -0.2871 2.4523 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O10 La1 O21 2_665 2_665 71.49(8)
O10 La1 O15 2_665 . 146.41(8)
O21 La1 O15 2_665 . 141.98(8)
O10 La1 O20 2_665 . 79.17(7)
O21 La1 O20 2_665 . 119.96(7)
O15 La1 O20 . . 78.48(6)
O10 La1 O1 2_665 . 135.58(7)
O21 La1 O1 2_665 . 70.64(7)
O15 La1 O1 . . 75.22(6)
O20 La1 O1 . . 141.13(7)
O10 La1 O16 2_665 2_565 76.46(6)
O21 La1 O16 2_665 2_565 84.20(7)
O15 La1 O16 . 2_565 104.41(6)
O20 La1 O16 . 2_565 137.39(7)
O1 La1 O16 . 2_565 77.47(7)
O10 La1 O11 2_665 . 119.68(7)
O21 La1 O11 2_665 . 78.85(7)
O15 La1 O11 . . 76.15(6)
O20 La1 O11 . . 72.14(7)
O1 La1 O11 . . 74.11(7)
O16 La1 O11 2_565 . 150.42(7)
O10 La1 O2 2_665 . 76.66(7)
O21 La1 O2 2_665 . 143.98(7)
O15 La1 O2 . . 71.94(6)
O20 La1 O2 . . 68.44(6)
O1 La1 O2 . . 127.18(6)
O16 La1 O2 2_565 . 72.22(6)
O11 La1 O2 . . 133.04(6)
O13 S1 O12 . . 119.51(15)
O13 S1 N4 . . 107.25(14)
O12 S1 N4 . . 104.86(13)
O13 S1 C16 . . 107.34(14)
O12 S1 C16 . . 108.83(14)
N4 S1 C16 . . 108.67(13)
O18 S2 O17 . . 119.95(13)
O18 S2 N6 . . 108.07(12)
O17 S2 N6 . . 106.06(12)
O18 S2 C26 . . 105.53(13)
O17 S2 C26 . . 107.46(12)
N6 S2 C26 . . 109.53(13)
O23 S3 O22 . . 119.92(13)
O23 S3 N8 . . 109.74(13)
O22 S3 N8 . . 105.41(13)
O23 S3 C36 . . 106.02(14)
O22 S3 C36 . . 108.98(13)
N8 S3 C36 . . 106.02(13)
La1 O1 H1W . . 124.8
La1 O1 H2W . . 121.2
H1W O1 H2W . . 112.0
La1 O2 H3W . . 121.2
La1 O2 H4W . . 111.1
H3W O2 H4W . . 110.5
H5W O3 H6W . . 110.0
H7W O4 H8W . . 111.8
H9W O5 H10W . . 111.9
H11W O6 H12W . . 109.2
H13W O7 H14W . . 110.9
H15W O8 H16W . . 105.5
H17W O9 H18W . . 137.0
C20 O10 La1 . 2_665 160.8(2)
C20 O11 La1 . . 124.64(18)
C30 O15 La1 . . 171.01(18)
C30 O16 La1 . 2_565 121.43(17)
C40 O20 La1 . . 133.60(18)
C40 O21 La1 . 2_665 156.3(2)
C1 N1 C5 . . 115.3(4)
C10 N2 C6 . . 115.4(3)
C12 N3 C13 . . 128.7(3)
C12 N3 H3 . . 115.6
C13 N3 H3 . . 115.6
C19 N4 S1 . . 120.13(19)
C19 N4 H4 . . 115.4
S1 N4 H4 . . 111.8
C22 N5 C23 . . 128.6(3)
C22 N5 H5 . . 115.7
C23 N5 H5 . . 115.7
C29 N6 S2 . . 123.50(18)
C29 N6 H6 . . 118.3
S2 N6 H6 . . 118.3
C32 N7 C33 . . 127.8(3)
C32 N7 H7 . . 116.1
C33 N7 H7 . . 116.1
C39 N8 S3 . . 122.6(2)
C39 N8 H8 . . 118.7
S3 N8 H8 . . 118.7
N1 C1 C2 . . 124.5(4)
N1 C1 H1 . . 117.8
C2 C1 H1 . . 117.8
C1 C2 C3 . . 120.1(4)
C1 C2 H2 . . 120.0
C3 C2 H2 . . 120.0
C2 C3 C4 . . 116.0(4)
C2 C3 C8 . . 121.9(3)
C4 C3 C8 . . 122.0(4)
C5 C4 C3 . . 120.0(4)
C5 C4 H4A . . 120.0
C3 C4 H4A . . 120.0
N1 C5 C4 . . 124.1(4)
N1 C5 H5A . . 117.9
C4 C5 H5A . . 117.9
N2 C6 C7 . . 124.5(3)
N2 C6 H6A . . 117.7
C7 C6 H6A . . 117.7
C6 C7 C8 . . 119.6(4)
C6 C7 H7A . . 120.2
C8 C7 H7A . . 120.2
C7 C8 C9 . . 116.7(3)
C7 C8 C3 . . 122.0(3)
C9 C8 C3 . . 121.2(3)
C8 C9 C10 . . 120.0(4)
C8 C9 H9 . . 120.0
C10 C9 H9 . . 120.0
N2 C10 C9 . . 123.8(4)
N2 C10 H10 . . 118.1
C9 C10 H10 . . 118.1
C12 C11 H11A . . 109.5
C12 C11 H11B . . 109.5
H11A C11 H11B . . 109.5
C12 C11 H11C . . 109.5
H11A C11 H11C . . 109.5
H11B C11 H11C . . 109.5
O14 C12 N3 . . 123.9(3)
O14 C12 C11 . . 121.3(3)
N3 C12 C11 . . 114.8(3)
C14 C13 C18 . . 119.3(3)
C14 C13 N3 . . 117.3(3)
C18 C13 N3 . . 123.5(3)
C15 C14 C13 . . 120.8(3)
C15 C14 H14 . . 119.6
C13 C14 H14 . . 119.6
C16 C15 C14 . . 119.8(3)
C16 C15 H15 . . 120.1
C14 C15 H15 . . 120.1
C15 C16 C17 . . 120.0(3)
C15 C16 S1 . . 121.1(2)
C17 C16 S1 . . 118.9(2)
C18 C17 C16 . . 120.4(3)
C18 C17 H17 . . 119.8
C16 C17 H17 . . 119.8
C17 C18 C13 . . 119.7(3)
C17 C18 H18 . . 120.1
C13 C18 H18 . . 120.1
N4 C19 C20 . . 111.1(2)
N4 C19 H19A . . 109.4
C20 C19 H19A . . 109.4
N4 C19 H19B . . 109.4
C20 C19 H19B . . 109.4
H19A C19 H19B . . 108.0
O10 C20 O11 . . 125.3(3)
O10 C20 C19 . . 118.1(2)
O11 C20 C19 . . 116.6(2)
C22 C21 H21A . . 109.5
C22 C21 H21B . . 109.5
H21A C21 H21B . . 109.5
C22 C21 H21C . . 109.5
H21A C21 H21C . . 109.5
H21B C21 H21C . . 109.5
O19 C22 N5 . . 123.4(3)
O19 C22 C21 . . 120.7(3)
N5 C22 C21 . . 115.9(3)
C28 C23 C24 . . 119.6(3)
C28 C23 N5 . . 123.3(3)
C24 C23 N5 . . 117.1(3)
C25 C24 C23 . . 120.5(3)
C25 C24 H24 . . 119.7
C23 C24 H24 . . 119.7
C24 C25 C26 . . 120.1(3)
C24 C25 H25 . . 120.0
C26 C25 H25 . . 120.0
C27 C26 C25 . . 119.5(3)
C27 C26 S2 . . 120.0(2)
C25 C26 S2 . . 120.5(2)
C26 C27 C28 . . 120.6(3)
C26 C27 H27 . . 119.7
C28 C27 H27 . . 119.7
C23 C28 C27 . . 119.7(3)
C23 C28 H28 . . 120.2
C27 C28 H28 . . 120.2
N6 C29 C30 . . 113.0(2)
N6 C29 H29A . . 109.0
C30 C29 H29A . . 109.0
N6 C29 H29B . . 109.0
C30 C29 H29B . . 109.0
H29A C29 H29B . . 107.8
O15 C30 O16 . . 124.1(2)
O15 C30 C29 . . 119.7(2)
O16 C30 C29 . . 116.1(2)
C32 C31 H31A . . 109.5
C32 C31 H31B . . 109.5
H31A C31 H31B . . 109.5
C32 C31 H31C . . 109.5
H31A C31 H31C . . 109.5
H31B C31 H31C . . 109.5
O24 C32 N7 . . 123.4(4)
O24 C32 C31 . . 122.0(4)
N7 C32 C31 . . 114.6(4)
C38 C33 C34 . . 118.4(3)
C38 C33 N7 . . 123.9(3)
C34 C33 N7 . . 117.7(3)
C35 C34 C33 . . 121.2(3)
C35 C34 H34 . . 119.4
C33 C34 H34 . . 119.4
C34 C35 C36 . . 119.3(3)
C34 C35 H35 . . 120.4
C36 C35 H35 . . 120.4
C37 C36 C35 . . 119.9(3)
C37 C36 S3 . . 120.3(2)
C35 C36 S3 . . 119.8(2)
C36 C37 C38 . . 120.7(3)
C36 C37 H37 . . 119.7
C38 C37 H37 . . 119.7
C37 C38 C33 . . 120.5(3)
C37 C38 H38 . . 119.8
C33 C38 H38 . . 119.8
N8 C39 C40 . . 112.1(2)
N8 C39 H39A . . 109.2
C40 C39 H39A . . 109.2
N8 C39 H39B . . 109.2
C40 C39 H39B . . 109.2
H39A C39 H39B . . 107.9
O21 C40 O20 . . 125.6(3)
O21 C40 C39 . . 117.5(2)
O20 C40 C39 . . 116.9(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
La1 O10 2_665 2.433(2)
La1 O21 2_665 2.442(2)
La1 O15 . 2.4662(18)
La1 O20 . 2.4887(19)
La1 O1 . 2.549(2)
La1 O16 2_565 2.5505(18)
La1 O11 . 2.553(2)
La1 O2 . 2.641(2)
S1 O13 . 1.428(2)
S1 O12 . 1.436(2)
S1 N4 . 1.615(2)
S1 C16 . 1.764(3)
S2 O18 . 1.434(2)
S2 O17 . 1.4345(19)
S2 N6 . 1.598(2)
S2 C26 . 1.760(3)
S3 O23 . 1.430(2)
S3 O22 . 1.433(2)
S3 N8 . 1.602(2)
S3 C36 . 1.765(3)
O1 H1W . 0.8232
O1 H2W . 0.8290
O2 H3W . 0.8361
O2 H4W . 0.8265
O3 H5W . 0.8497
O3 H6W . 0.8351
O4 H7W . 0.8315
O4 H8W . 0.8231
O5 H9W . 0.8356
O5 H10W . 0.8273
O6 H11W . 0.8353
O6 H12W . 0.8372
O7 H13W . 0.8312
O7 H14W . 0.8362
O8 H15W . 0.8261
O8 H16W . 0.9075
O9 H17W . 0.8282
O9 H18W . 0.8497
O10 C20 . 1.238(3)
O10 La1 2_665 2.433(2)
O11 C20 . 1.252(3)
O14 C12 . 1.221(4)
O15 C30 . 1.254(3)
O16 C30 . 1.259(3)
O16 La1 2_565 2.5505(18)
O19 C22 . 1.217(4)
O20 C40 . 1.253(3)
O21 C40 . 1.245(3)
O21 La1 2_665 2.442(2)
O24 C32 . 1.207(5)
N1 C1 . 1.327(5)
N1 C5 . 1.343(6)
N2 C10 . 1.332(5)
N2 C6 . 1.333(5)
N3 C12 . 1.350(4)
N3 C13 . 1.407(4)
N3 H3 . 0.8600
N4 C19 . 1.463(3)
N4 H4 . 0.8505
N5 C22 . 1.345(4)
N5 C23 . 1.407(4)
N5 H5 . 0.8600
N6 C29 . 1.459(3)
N6 H6 . 0.8600
N7 C32 . 1.360(5)
N7 C33 . 1.405(4)
N7 H7 . 0.8600
N8 C39 . 1.457(3)
N8 H8 . 0.8600
C1 C2 . 1.381(5)
C1 H1 . 0.9300
C2 C3 . 1.383(5)
C2 H2 . 0.9300
C3 C4 . 1.388(5)
C3 C8 . 1.479(5)
C4 C5 . 1.378(6)
C4 H4A . 0.9300
C5 H5A . 0.9300
C6 C7 . 1.377(5)
C6 H6A . 0.9300
C7 C8 . 1.378(5)
C7 H7A . 0.9300
C8 C9 . 1.377(5)
C9 C10 . 1.383(5)
C9 H9 . 0.9300
C10 H10 . 0.9300
C11 C12 . 1.502(5)
C11 H11A . 0.9600
C11 H11B . 0.9600
C11 H11C . 0.9600
C13 C14 . 1.383(4)
C13 C18 . 1.390(4)
C14 C15 . 1.379(4)
C14 H14 . 0.9300
C15 C16 . 1.375(4)
C15 H15 . 0.9300
C16 C17 . 1.381(4)
C17 C18 . 1.379(4)
C17 H17 . 0.9300
C18 H18 . 0.9300
C19 C20 . 1.513(4)
C19 H19A . 0.9700
C19 H19B . 0.9700
C21 C22 . 1.498(4)
C21 H21A . 0.9600
C21 H21B . 0.9600
C21 H21C . 0.9600
C23 C28 . 1.388(4)
C23 C24 . 1.391(4)
C24 C25 . 1.376(4)
C24 H24 . 0.9300
C25 C26 . 1.390(4)
C25 H25 . 0.9300
C26 C27 . 1.385(4)
C27 C28 . 1.388(4)
C27 H27 . 0.9300
C28 H28 . 0.9300
C29 C30 . 1.506(4)
C29 H29A . 0.9700
C29 H29B . 0.9700
C31 C32 . 1.507(5)
C31 H31A . 0.9600
C31 H31B . 0.9600
C31 H31C . 0.9600
C33 C38 . 1.382(4)
C33 C34 . 1.392(5)
C34 C35 . 1.378(4)
C34 H34 . 0.9300
C35 C36 . 1.386(4)
C35 H35 . 0.9300
C36 C37 . 1.372(4)
C37 C38 . 1.377(4)
C37 H37 . 0.9300
C38 H38 . 0.9300
C39 C40 . 1.516(4)
C39 H39A . 0.9700
C39 H39B . 0.9700
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1W O23 2_665 0.82 2.11 2.872(3) 153.2 y
O1 H2W O2 2_565 0.83 1.99 2.818(3) 179.0 y
O2 H3W N2 . 0.84 2.00 2.827(4) 171.0 y
O2 H4W O4 2_565 0.83 1.98 2.744(3) 153.5 y
O3 H5W O9 2_776 0.85 1.98 2.801(4) 162.4 y
O3 H6W O14 2_766 0.84 1.94 2.772(3) 174.6 y
O4 H7W N1 1_565 0.83 1.99 2.781(4) 157.8 y
O4 H8W O12 1_455 0.82 2.41 3.166(3) 153.5 y
O4 H8W S1 1_455 0.82 2.94 3.711(3) 155.8 y
O5 H9W O4 . 0.84 2.04 2.865(4) 167.2 y
O5 H10W O11 . 0.83 2.03 2.844(4) 168.2 y
O6 H11W O5 . 0.84 1.91 2.716(4) 160.4 y
O6 H12W O18 . 0.84 2.01 2.805(3) 158.3 y
O7 H13W O13 . 0.83 2.12 2.914(4) 159.9 y
O7 H14W O6 . 0.84 2.00 2.810(4) 164.5 y
O8 H15W O19 1_565 0.83 2.00 2.722(4) 144.8 y
O8 H16W O7 . 0.91 1.88 2.708(4) 151.3 y
O9 H17W O8 . 0.83 2.00 2.751(4) 151.1 y
N3 H3 O6 2_666 0.86 2.15 3.007(4) 171.2 y
N4 H4 O16 1_655 0.85 2.30 3.151(3) 173.3 y
N5 H5 O3 2_666 0.86 2.06 2.921(4) 176.6 y
N6 H6 O20 . 0.86 2.19 3.040(3) 169.3 y
N7 H7 O8 1_545 0.86 2.02 2.878(4) 171.9 y
N8 H8 O17 . 0.86 2.33 2.974(3) 131.3 y
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_site_symmetry_1
_geom_torsion
O10 La1 O11 C20 2_665 -0.6(2)
O21 La1 O11 C20 2_665 -61.6(2)
O15 La1 O11 C20 . 147.3(2)
O20 La1 O11 C20 . 65.1(2)
O1 La1 O11 C20 . -134.4(2)
O16 La1 O11 C20 2_565 -117.9(2)
O2 La1 O11 C20 . 99.1(2)
O10 La1 O20 C40 2_665 38.9(2)
O21 La1 O20 C40 2_665 -22.2(3)
O15 La1 O20 C40 . -166.3(3)
O1 La1 O20 C40 . -118.2(2)
O16 La1 O20 C40 2_565 94.8(3)
O11 La1 O20 C40 . -87.3(3)
O2 La1 O20 C40 . 118.7(3)
O13 S1 N4 C19 . -54.5(3)
O12 S1 N4 C19 . 177.4(2)
C16 S1 N4 C19 . 61.2(3)
O18 S2 N6 C29 . -35.9(3)
O17 S2 N6 C29 . -165.7(2)
C26 S2 N6 C29 . 78.6(2)
O23 S3 N8 C39 . 44.2(3)
O22 S3 N8 C39 . 174.6(2)
C36 S3 N8 C39 . -69.9(3)
C5 N1 C1 C2 . 1.2(7)
N1 C1 C2 C3 . 0.1(6)
C1 C2 C3 C4 . -1.5(6)
C1 C2 C3 C8 . 175.3(4)
C2 C3 C4 C5 . 1.4(7)
C8 C3 C4 C5 . -175.4(4)
C1 N1 C5 C4 . -1.3(8)
C3 C4 C5 N1 . 0.0(9)
C10 N2 C6 C7 . -0.7(5)
N2 C6 C7 C8 . 0.3(5)
C6 C7 C8 C9 . 0.2(5)
C6 C7 C8 C3 . -177.3(3)
C2 C3 C8 C7 . 33.0(5)
C4 C3 C8 C7 . -150.4(4)
C2 C3 C8 C9 . -144.4(4)
C4 C3 C8 C9 . 32.2(6)
C7 C8 C9 C10 . -0.3(6)
C3 C8 C9 C10 . 177.2(4)
C6 N2 C10 C9 . 0.6(6)
C8 C9 C10 N2 . -0.1(7)
C13 N3 C12 O14 . -3.9(5)
C13 N3 C12 C11 . 175.4(3)
C12 N3 C13 C14 . -171.7(3)
C12 N3 C13 C18 . 9.3(5)
C18 C13 C14 C15 . -0.9(5)
N3 C13 C14 C15 . -180.0(3)
C13 C14 C15 C16 . 0.4(5)
C14 C15 C16 C17 . 1.0(5)
C14 C15 C16 S1 . -179.7(2)
O13 S1 C16 C15 . 5.6(3)
O12 S1 C16 C15 . 136.2(3)
N4 S1 C16 C15 . -110.1(3)
O13 S1 C16 C17 . -175.0(2)
O12 S1 C16 C17 . -44.4(3)
N4 S1 C16 C17 . 69.3(3)
C15 C16 C17 C18 . -1.7(5)
S1 C16 C17 C18 . 178.9(2)
C16 C17 C18 C13 . 1.1(5)
C14 C13 C18 C17 . 0.2(5)
N3 C13 C18 C17 . 179.2(3)
S1 N4 C19 C20 . -172.33(19)
La1 O10 C20 O11 2_665 -65.3(7)
La1 O10 C20 C19 2_665 114.3(5)
La1 O11 C20 O10 . 19.9(4)
La1 O11 C20 C19 . -159.66(18)
N4 C19 C20 O10 . 2.6(4)
N4 C19 C20 O11 . -177.8(2)
C23 N5 C22 O19 . -1.3(6)
C23 N5 C22 C21 . 178.5(3)
C22 N5 C23 C28 . 8.6(5)
C22 N5 C23 C24 . -172.1(3)
C28 C23 C24 C25 . -1.3(5)
N5 C23 C24 C25 . 179.4(3)
C23 C24 C25 C26 . 0.3(5)
C24 C25 C26 C27 . 0.6(5)
C24 C25 C26 S2 . -176.7(2)
O18 S2 C26 C27 . -134.9(2)
O17 S2 C26 C27 . -5.8(3)
N6 S2 C26 C27 . 108.9(3)
O18 S2 C26 C25 . 42.4(3)
O17 S2 C26 C25 . 171.5(2)
N6 S2 C26 C25 . -73.7(3)
C25 C26 C27 C28 . -0.5(5)
S2 C26 C27 C28 . 176.9(3)
C24 C23 C28 C27 . 1.4(5)
N5 C23 C28 C27 . -179.3(3)
C26 C27 C28 C23 . -0.5(5)
S2 N6 C29 C30 . 165.5(2)
La1 O16 C30 O15 2_565 19.3(4)
La1 O16 C30 C29 2_565 -158.89(18)
N6 C29 C30 O15 . -1.5(4)
N6 C29 C30 O16 . 176.8(2)
C33 N7 C32 O24 . -4.5(7)
C33 N7 C32 C31 . 173.5(4)
C32 N7 C33 C38 . 1.1(6)
C32 N7 C33 C34 . -177.6(4)
C38 C33 C34 C35 . -2.0(5)
N7 C33 C34 C35 . 176.8(3)
C33 C34 C35 C36 . 0.7(5)
C34 C35 C36 C37 . 0.8(5)
C34 C35 C36 S3 . 179.8(3)
O23 S3 C36 C37 . -13.3(3)
O22 S3 C36 C37 . -143.7(3)
N8 S3 C36 C37 . 103.3(3)
O23 S3 C36 C35 . 167.7(2)
O22 S3 C36 C35 . 37.3(3)
N8 S3 C36 C35 . -75.7(3)
C35 C36 C37 C38 . -0.8(5)
S3 C36 C37 C38 . -179.9(3)
C36 C37 C38 C33 . -0.5(6)
C34 C33 C38 C37 . 1.9(5)
N7 C33 C38 C37 . -176.8(3)
S3 N8 C39 C40 . -112.7(2)
La1 O21 C40 O20 2_665 25.1(7)
La1 O21 C40 C39 2_665 -156.4(4)
La1 O20 C40 O21 . 9.6(5)
La1 O20 C40 C39 . -168.93(18)
N8 C39 C40 O21 . 47.5(4)
N8 C39 C40 O20 . -133.9(3)
