#------------------------------------------------------------------------------
#$Date: 2016-09-10 01:39:33 +0200 (Sat 10 de Sep de 2016) $
#$Revision: 186434 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/00/7040044.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_7040044
loop_
_publ_author_name
'Lundvall, F.'
'Wragg, D. S.'
'Dietzel, P. D. C.'
'Fjellvåg, H'
_publ_section_title
;
 Two new Cu(ii) and La(iii) 2D coordination polymers, synthesis and in
 situ structural analysis by X-ray diffraction.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12827
_journal_page_last               12834
_journal_paper_doi               10.1039/c6dt02195f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         '4(H2 O), C3 H7 N O, C51 H49 La2 N O22'
_chemical_formula_sum            'C54 H64 La2 N2 O27'
_chemical_formula_weight         1450.89
_chemical_name_systematic        CPO-72-La
_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             2016-06-23
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-07-01 deposited with the CCDC.
2016-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.4630(10)
_cell_angle_beta                 105.8700(10)
_cell_angle_gamma                99.8160(10)
_cell_formula_units_Z            2
_cell_length_a                   13.4844(5)
_cell_length_b                   14.1740(6)
_cell_length_c                   15.6448(6)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.43
_cell_volume                     2829.36(19)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2007)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2007)'
_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    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      105.06
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker PHOTON CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            90197
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.349
_diffrn_reflns_theta_min         2.169
_exptl_absorpt_coefficient_mu    1.582
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       needle
_exptl_crystal_F_000             1464
_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_exptl_crystal_size_max          0.753
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.222
_refine_diff_density_max         2.989
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         14080
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0316
_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)+(0.0268P)²+5.2737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11880
_reflns_number_total             14080
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02195f2.cif
_cod_data_source_block           cpo-72-la
_cod_depositor_comments
'Adding full bibliography for 7040043--7040044.cif.'
_cod_database_code               7040044
_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   0.720
_shelx_estimated_absorpt_t_min   0.382
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O3C-H3CD = O3C-H3CE
 0.87 with sigma of 0.02
 O4W-H4WA = O4W-H4WB
 0.87 with sigma of 0.02
 H3CD-H3CE
 1.38 with sigma of 0.04
 H4WA-H4WB
 1.38 with sigma of 0.04
 N1S-C3S \\sim N1S-C2S \\sim N2S-C5S \\sim N2S-C6S
 with sigma of 0.02
 La1-H3CD \\sim La1-H3CE
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C4S, N2S, C5S, C6S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1S, C1S, N1S, C3S, C2S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C1S(0.75) H1S(0.75) C2S(0.75) H2SA(0.75) H2SB(0.75) H2SC(0.75)
 C3S(0.75) H3SA(0.75) H3SB(0.75) H3SC(0.75) N1S(0.75) C4S(0.25) H4S(0.25)
 C6S(0.25) H6SA(0.25) H6SB(0.25) H6SC(0.25) N2S(0.25) C5S(0.25) H5SA(0.25)
 H5SB(0.25) H5SC(0.25)
5.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
5.b Rotating group:
 O2C(H2CD,H2CE), O4C(H4CA,H4CB)
5.c Aromatic/amide H refined with riding coordinates:
 C1S(H1S), C1C(H1C), C2(H2), C5(H5), C6(H6), C10(H10), C13(H13), C14(H14),
 C18(H18), C21(H21), C22(H22), C26(H26), C29(H29), C30(H30), C34(H34), C37(H37),
  C38(H38), C42(H42), C45(H45), C46(H46), C4S(H4S)
5.d Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC), C3S(H3SA,H3SB,H3SC), C2C(H2CA,H2CB,H2CC), C3C(H3CA,H3CB,
 H3CC), C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C32(H32A,
 H32B,H32C), C40(H40A,H40B,H40C), C48(H48A,H48B,H48C), C6S(H6SA,H6SB,H6SC),
 C5S(H5SA,H5SB,H5SC)
;
_shelx_shelxl_version_number     2014/7
_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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1W O 0.99638(19) 0.18384(16) 0.60901(15) 0.0301(5) Uani 1 1 d . . . . .
H1WA H 1.0101 0.2078 0.5617 0.045 Uiso 1 1 d G . . . .
H1WB H 1.0467 0.2074 0.6559 0.045 Uiso 1 1 d G . . . .
O2W O 0.1367(2) 0.21330(19) -0.2231(2) 0.0519(8) Uani 1 1 d . . . . .
H2WA H 0.1468 0.1554 -0.2104 0.078 Uiso 1 1 d G . . . .
H2WB H 0.0947 0.2301 -0.1947 0.078 Uiso 1 1 d G . . . .
O3W O 0.8733(2) 0.26484(18) 0.70198(19) 0.0424(6) Uani 1 1 d . . . . .
H3WA H 0.8599 0.3222 0.6919 0.064 Uiso 1 1 d G . . . .
H3WB H 0.9131 0.2513 0.6699 0.064 Uiso 1 1 d G . . . .
O4W O 0.01075(19) 0.29667(17) -0.13134(15) 0.0298(5) Uani 1 1 d D . . . .
H4WA H -0.002(3) 0.274(3) -0.0845(16) 0.045 Uiso 1 1 d DR . . . .
H4WB H -0.041(2) 0.279(3) -0.1758(17) 0.045 Uiso 1 1 d DR . . . .
C1S C 0.3326(4) 0.6327(4) 0.1535(3) 0.0341(11) Uani 0.75 1 d . U P A 1
H1S H 0.2630 0.6369 0.1535 0.041 Uiso 0.75 1 calc R . P A 1
C2S C 0.3914(4) 0.7681(4) 0.2610(4) 0.0339(12) Uani 0.75 1 d D U P A 1
H2SA H 0.3161 0.7613 0.2544 0.051 Uiso 0.75 1 calc GR . P A 1
H2SB H 0.4184 0.8328 0.2465 0.051 Uiso 0.75 1 calc GR . P A 1
H2SC H 0.4279 0.7572 0.3225 0.051 Uiso 0.75 1 calc GR . P A 1
C3S C 0.5185(3) 0.6982(3) 0.2041(4) 0.0368(11) Uani 0.75 1 d D U P A 1
H3SA H 0.5564 0.6816 0.2633 0.055 Uiso 0.75 1 calc GR . P A 1
H3SB H 0.5507 0.7621 0.1919 0.055 Uiso 0.75 1 calc GR . P A 1
H3SC H 0.5216 0.6510 0.1592 0.055 Uiso 0.75 1 calc GR . P A 1
N1S N 0.4092(3) 0.6980(3) 0.2010(3) 0.0293(10) Uani 0.75 1 d D U P A 1
O1S O 0.3463(2) 0.5615(2) 0.10566(17) 0.0420(6) Uani 1 1 d . U . . .
C1C C 0.8242(3) -0.0043(3) 0.4272(2) 0.0358(8) Uani 1 1 d . . . . .
H1C H 0.8864 -0.0234 0.4619 0.043 Uiso 1 1 calc R . . . .
C2C C 0.6406(3) -0.0499(3) 0.3528(3) 0.0544(12) Uani 1 1 d . . . . .
H2CA H 0.6146 -0.0989 0.3035 0.082 Uiso 1 1 calc GR . . . .
H2CB H 0.6534 0.0134 0.3292 0.082 Uiso 1 1 calc GR . . . .
H2CC H 0.5882 -0.0512 0.3858 0.082 Uiso 1 1 calc GR . . . .
C3C C 0.7348(3) -0.1640(3) 0.4437(3) 0.0505(11) Uani 1 1 d . . . . .
H3CA H 0.7204 -0.2111 0.3938 0.076 Uiso 1 1 calc GR . . . .
H3CB H 0.6804 -0.1783 0.4747 0.076 Uiso 1 1 calc GR . . . .
H3CC H 0.8033 -0.1668 0.4852 0.076 Uiso 1 1 calc GR . . . .
N1C N 0.7354(2) -0.06902(19) 0.41069(19) 0.0293(6) Uani 1 1 d . . . . .
O1C O 0.83239(16) 0.07611(15) 0.40206(14) 0.0254(5) Uani 1 1 d . . . . .
O2C O 1.03115(16) 0.01142(14) 0.37785(14) 0.0229(4) Uani 1 1 d . . . . .
H2CD H 1.0917 0.0133 0.3639 0.034 Uiso 1 1 d GR . . . .
H2CE H 0.9928 -0.0474 0.3624 0.034 Uiso 1 1 d GR . . . .
O3C O 0.15433(15) 0.45374(16) 0.07368(13) 0.0214(4) Uani 1 1 d D . . . .
H3CD H 0.122(2) 0.473(2) 0.0239(14) 0.032 Uiso 1 1 d DR . . . .
H3CE H 0.2159(16) 0.486(2) 0.0840(18) 0.032 Uiso 1 1 d DR . . . .
O4C O -0.04413(14) 0.51209(14) 0.10145(13) 0.0179(4) Uani 1 1 d . . . . .
H4CA H -0.0128 0.5735 0.1227 0.027 Uiso 1 1 d GR . . . .
H4CB H -0.1104 0.5023 0.1085 0.027 Uiso 1 1 d GR . . . .
C1 C 0.36840(19) 0.40301(18) 0.55022(17) 0.0119(5) Uani 1 1 d . . . . .
C2 C 0.28063(19) 0.36305(19) 0.48004(17) 0.0131(5) Uani 1 1 d . . . . .
H2 H 0.2912 0.3354 0.4284 0.016 Uiso 1 1 calc R . . . .
C3 C 0.17896(19) 0.36279(18) 0.48404(17) 0.0117(5) Uani 1 1 d . . . . .
C4 C 0.16163(19) 0.40821(19) 0.55672(18) 0.0138(5) Uani 1 1 d . . . . .
C5 C 0.2471(2) 0.4525(2) 0.62469(18) 0.0184(6) Uani 1 1 d . . . . .
H5 H 0.2365 0.4857 0.6735 0.022 Uiso 1 1 calc R . . . .
C6 C 0.3484(2) 0.4482(2) 0.62154(18) 0.0173(6) Uani 1 1 d . . . . .
H6 H 0.4058 0.4771 0.6697 0.021 Uiso 1 1 calc R . . . .
C7 C 0.08895(19) 0.30371(19) 0.41527(17) 0.0122(5) Uani 1 1 d . . . . .
C8 C 0.0410(2) 0.4625(2) 0.6236(2) 0.0230(6) Uani 1 1 d . . . . .
H8A H 0.0736 0.5297 0.6228 0.034 Uiso 1 1 calc GR . . . .
H8B H 0.0714 0.4377 0.6814 0.034 Uiso 1 1 calc GR . . . .
H8C H -0.0346 0.4580 0.6138 0.034 Uiso 1 1 calc GR . . . .
C9 C 0.47706(19) 0.39414(19) 0.54999(17) 0.0127(5) Uani 1 1 d . . . . .
C10 C 0.56563(19) 0.44296(19) 0.61422(17) 0.0125(5) Uani 1 1 d . . . . .
H10 H 0.5557 0.4843 0.6580 0.015 Uiso 1 1 calc R . . . .
C11 C 0.66765(19) 0.43360(18) 0.61678(17) 0.0121(5) Uani 1 1 d . . . . .
C12 C 0.68338(19) 0.37602(19) 0.54974(17) 0.0139(5) Uani 1 1 d . . . . .
C13 C 0.5963(2) 0.3273(2) 0.48513(18) 0.0171(6) Uani 1 1 d . . . . .
H13 H 0.6060 0.2878 0.4398 0.020 Uiso 1 1 calc R . . . .
C14 C 0.4957(2) 0.3358(2) 0.48596(18) 0.0173(6) Uani 1 1 d . . . . .
H14 H 0.4378 0.3008 0.4417 0.021 Uiso 1 1 calc R . . . .
C15 C 0.75542(19) 0.48837(19) 0.69074(17) 0.0126(5) Uani 1 1 d . . . . .
C16 C 0.7981(2) 0.3178(2) 0.47780(19) 0.0210(6) Uani 1 1 d . . . . .
H16A H 0.7630 0.3419 0.4210 0.031 Uiso 1 1 calc GR . . . .
H16B H 0.7681 0.2501 0.4799 0.031 Uiso 1 1 calc GR . . . .
H16C H 0.8732 0.3242 0.4834 0.031 Uiso 1 1 calc GR . . . .
C17 C 0.63296(19) 0.10428(19) -0.05345(17) 0.0133(5) Uani 1 1 d . . . . .
C18 C 0.7203(2) 0.15848(19) 0.00763(17) 0.0151(5) Uani 1 1 d . . . . .
H18 H 0.7100 0.1980 0.0526 0.018 Uiso 1 1 calc R . . . .
C19 C 0.82201(19) 0.15612(19) 0.00441(17) 0.0135(5) Uani 1 1 d . . . . .
C20 C 0.8390(2) 0.09675(19) -0.05981(17) 0.0143(5) Uani 1 1 d . . . . .
C21 C 0.7534(2) 0.0403(2) -0.11979(18) 0.0171(6) Uani 1 1 d . . . . .
H21 H 0.7638 -0.0012 -0.1633 0.020 Uiso 1 1 calc R . . . .
C22 C 0.6526(2) 0.0447(2) -0.11581(18) 0.0173(6) Uani 1 1 d . . . . .
H22 H 0.5949 0.0057 -0.1572 0.021 Uiso 1 1 calc R . . . .
C23 C 0.91134(19) 0.22147(19) 0.06791(17) 0.0140(5) Uani 1 1 d . . . . .
C24 C 0.9596(2) 0.0349(2) -0.1218(2) 0.0236(6) Uani 1 1 d . . . . .
H24A H 0.9257 0.0519 -0.1821 0.035 Uiso 1 1 calc GR . . . .
H24B H 0.9307 -0.0315 -0.1135 0.035 Uiso 1 1 calc GR . . . .
H24C H 1.0352 0.0415 -0.1137 0.035 Uiso 1 1 calc GR . . . .
C25 C 0.52422(19) 0.11119(19) -0.05234(17) 0.0131(5) Uani 1 1 d . . . . .
C26 C 0.4368(2) 0.05158(19) -0.10818(17) 0.0137(5) Uani 1 1 d . . . . .
H26 H 0.4477 0.0042 -0.1462 0.016 Uiso 1 1 calc R . . . .
C27 C 0.33423(19) 0.05865(19) -0.11053(17) 0.0135(5) Uani 1 1 d . . . . .
C28 C 0.3173(2) 0.1248(2) -0.05071(18) 0.0152(5) Uani 1 1 d . . . . .
C29 C 0.4034(2) 0.1840(2) 0.00592(19) 0.0200(6) Uani 1 1 d . . . . .
H29 H 0.3930 0.2293 0.0462 0.024 Uiso 1 1 calc R . . . .
C30 C 0.5048(2) 0.1777(2) 0.00446(19) 0.0199(6) Uani 1 1 d . . . . .
H30 H 0.5622 0.2197 0.0432 0.024 Uiso 1 1 calc R . . . .
C31 C 0.2473(2) -0.00705(19) -0.17650(18) 0.0147(5) Uani 1 1 d . . . . .
C32 C 0.2020(2) 0.1834(2) 0.01991(18) 0.0186(6) Uani 1 1 d . . . . .
H32A H 0.2275 0.2513 0.0135 0.028 Uiso 1 1 calc GR . . . .
H32B H 0.2411 0.1642 0.0776 0.028 Uiso 1 1 calc GR . . . .
H32C H 0.1273 0.1739 0.0164 0.028 Uiso 1 1 calc GR . . . .
C33 C 0.46167(19) 0.22815(19) 0.26028(17) 0.0131(5) Uani 1 1 d . . . . .
C34 C 0.35690(19) 0.23577(19) 0.24726(17) 0.0131(5) Uani 1 1 d . . . . .
H34 H 0.3327 0.2887 0.2167 0.016 Uiso 1 1 calc R . . . .
C35 C 0.28575(19) 0.16998(19) 0.27666(17) 0.0129(5) Uani 1 1 d . . . . .
C36 C 0.3214(2) 0.0936(2) 0.32513(18) 0.0157(5) Uani 1 1 d . . . . .
C37 C 0.4266(2) 0.0854(2) 0.34008(19) 0.0191(6) Uani 1 1 d . . . . .
H37 H 0.4522 0.0343 0.3730 0.023 Uiso 1 1 calc R . . . .
C38 C 0.4941(2) 0.1506(2) 0.30756(19) 0.0181(6) Uani 1 1 d . . . . .
H38 H 0.5647 0.1424 0.3178 0.022 Uiso 1 1 calc R . . . .
C39 C 0.17341(19) 0.18531(19) 0.24894(17) 0.0134(5) Uani 1 1 d . . . . .
C40 C 0.2863(3) -0.0540(2) 0.3938(3) 0.0349(8) Uani 1 1 d . . . . .
H40A H 0.2283 -0.0948 0.4096 0.052 Uiso 1 1 calc GR . . . .
H40B H 0.3446 -0.0349 0.4476 0.052 Uiso 1 1 calc GR . . . .
H40C H 0.3097 -0.0897 0.3514 0.052 Uiso 1 1 calc GR . . . .
C41 C 0.53321(19) 0.29919(19) 0.22526(17) 0.0130(5) Uani 1 1 d . . . . .
C42 C 0.63781(19) 0.29120(19) 0.23882(17) 0.0125(5) Uani 1 1 d . . . . .
H42 H 0.6620 0.2387 0.2703 0.015 Uiso 1 1 calc R . . . .
C43 C 0.70882(19) 0.35611(19) 0.20870(17) 0.0130(5) Uani 1 1 d . . . . .
C44 C 0.67259(19) 0.43248(19) 0.15910(17) 0.0139(5) Uani 1 1 d . . . . .
C45 C 0.5675(2) 0.4408(2) 0.14361(18) 0.0164(5) Uani 1 1 d . . . . .
H45 H 0.5419 0.4913 0.1098 0.020 Uiso 1 1 calc R . . . .
C46 C 0.5000(2) 0.37622(19) 0.17701(18) 0.0152(5) Uani 1 1 d . . . . .
H46 H 0.4293 0.3845 0.1669 0.018 Uiso 1 1 calc R . . . .
C47 C 0.82087(19) 0.34129(18) 0.23557(17) 0.0117(5) Uani 1 1 d . . . . .
C48 C 0.7071(2) 0.5779(2) 0.0870(2) 0.0260(7) Uani 1 1 d . . . . .
H48A H 0.7655 0.6188 0.0718 0.039 Uiso 1 1 calc GR . . . .
H48B H 0.6805 0.6146 0.1265 0.039 Uiso 1 1 calc GR . . . .
H48C H 0.6509 0.5559 0.0325 0.039 Uiso 1 1 calc GR . . . .
O1 O 0.07485(13) 0.31910(14) 0.33368(12) 0.0144(4) Uani 1 1 d . . . . .
O2 O 0.03292(14) 0.23585(13) 0.44121(12) 0.0139(4) Uani 1 1 d . . . . .
O3 O 0.05970(14) 0.40715(14) 0.55442(13) 0.0183(4) Uani 1 1 d . . . . .
O4 O 0.73934(13) 0.56031(13) 0.72888(12) 0.0152(4) Uani 1 1 d . . . . .
O5 O 0.84373(14) 0.46092(14) 0.71485(13) 0.0170(4) Uani 1 1 d . . . . .
O6 O 0.78351(14) 0.37234(14) 0.54970(12) 0.0170(4) Uani 1 1 d . . . . .
O7 O 0.92551(14) 0.21254(14) 0.15087(12) 0.0155(4) Uani 1 1 d . . . . .
O8 O 0.96621(14) 0.28651(14) 0.03821(12) 0.0177(4) Uani 1 1 d . . . . .
O9 O 0.94097(14) 0.09770(14) -0.05795(13) 0.0187(4) Uani 1 1 d . . . . .
O10 O 0.26527(14) -0.08484(14) -0.20306(14) 0.0218(4) Uani 1 1 d . . . . .
O11 O 0.15803(14) 0.01735(14) -0.20587(13) 0.0181(4) Uani 1 1 d . . . . .
O12 O 0.21698(14) 0.12632(14) -0.05011(13) 0.0187(4) Uani 1 1 d . . . . .
O13 O 0.15284(13) 0.24648(13) 0.19275(12) 0.0136(4) Uani 1 1 d . . . . .
O14 O 0.10781(14) 0.13568(14) 0.28214(13) 0.0174(4) Uani 1 1 d . . . . .
O15 O 0.25196(15) 0.02947(14) 0.35448(14) 0.0206(4) Uani 1 1 d . . . . .
O16 O 0.84208(13) 0.27881(13) 0.29139(12) 0.0134(4) Uani 1 1 d . . . . .
O17 O 0.88718(14) 0.39057(14) 0.20330(13) 0.0159(4) Uani 1 1 d . . . . .
O18 O 0.74277(14) 0.49679(14) 0.13114(13) 0.0183(4) Uani 1 1 d . . . . .
La1 La 0.06673(2) 0.38433(2) 0.18678(2) 0.00987(4) Uani 1 1 d D . . . .
La2 La 0.92799(2) 0.14185(2) 0.29462(2) 0.01111(4) Uani 1 1 d . . . . .
C4S C 0.4040(9) 0.6100(9) 0.1591(9) 0.026(3) Uani 0.25 1 d . U P A 2
H4S H 0.4750 0.6027 0.1824 0.032 Uiso 0.25 1 calc R . P A 2
C6S C 0.2515(10) 0.6844(10) 0.1480(10) 0.036(3) Uani 0.25 1 d D U P A 2
H6SA H 0.2299 0.6553 0.0872 0.053 Uiso 0.25 1 calc GR . P A 2
H6SB H 0.2408 0.7511 0.1464 0.053 Uiso 0.25 1 calc GR . P A 2
H6SC H 0.2095 0.6484 0.1832 0.053 Uiso 0.25 1 calc GR . P A 2
N2S N 0.3618(11) 0.6818(12) 0.1883(10) 0.034(3) Uani 0.25 1 d D U P A 2
C5S C 0.4332(17) 0.7520(15) 0.2587(15) 0.060(6) Uani 0.25 1 d D U P A 2
H5SA H 0.5038 0.7364 0.2741 0.090 Uiso 0.25 1 calc GR . P A 2
H5SB H 0.4075 0.7492 0.3117 0.090 Uiso 0.25 1 calc GR . P A 2
H5SC H 0.4354 0.8167 0.2369 0.090 Uiso 0.25 1 calc GR . P A 2
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'
La La -0.2871 2.4523 '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'
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
H1WA O1W H1WB 109.6 . .
H2WA O2W H2WB 109.5 . .
H3WA O3W H3WB 109.6 . .
H4WA O4W H4WB 110(3) . .
N1S C1S H1S 118.1 . .
N1S C1S O1S 123.9(4) . .
O1S C1S H1S 118.1 . .
H2SA C2S H2SB 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
N1S C2S H2SA 109.5 . .
N1S C2S H2SB 109.5 . .
N1S C2S H2SC 109.5 . .
H3SA C3S H3SB 109.5 . .
H3SA C3S H3SC 109.5 . .
H3SB C3S H3SC 109.5 . .
N1S C3S H3SA 109.5 . .
N1S C3S H3SB 109.5 . .
N1S C3S H3SC 109.5 . .
C1S N1S C2S 121.8(5) . .
C1S N1S C3S 122.0(4) . .
C2S N1S C3S 115.9(4) . .
N1C C1C H1C 117.0 . .
O1C C1C H1C 117.0 . .
O1C C1C N1C 125.9(3) . .
H2CA C2C H2CB 109.5 . .
H2CA C2C H2CC 109.5 . .
H2CB C2C H2CC 109.5 . .
N1C C2C H2CA 109.5 . .
N1C C2C H2CB 109.5 . .
N1C C2C H2CC 109.5 . .
H3CA C3C H3CB 109.5 . .
H3CA C3C H3CC 109.5 . .
H3CB C3C H3CC 109.5 . .
N1C C3C H3CA 109.5 . .
N1C C3C H3CB 109.5 . .
N1C C3C H3CC 109.5 . .
C1C N1C C2C 121.0(3) . .
C1C N1C C3C 121.3(3) . .
C2C N1C C3C 117.5(3) . .
C1C O1C La2 127.1(2) . .
H2CD O2C H2CE 108.2 . .
La2 O2C H2CD 110.8 . .
La2 O2C H2CE 110.4 . .
H3CD O3C H3CE 104(3) . .
La1 O3C H3CD 123.9(18) . .
La1 O3C H3CE 126.6(19) . .
H4CA O4C H4CB 107.4 . .
La1 O4C H4CA 111.2 . .
La1 O4C H4CB 111.3 . .
C2 C1 C9 121.8(2) . .
C6 C1 C2 116.5(2) . .
C6 C1 C9 121.7(2) . .
C1 C2 H2 119.1 . .
C3 C2 C1 121.9(2) . .
C3 C2 H2 119.1 . .
C2 C3 C4 120.0(2) . .
C2 C3 C7 119.3(2) . .
C4 C3 C7 120.3(2) . .
C5 C4 C3 119.0(2) . .
O3 C4 C3 116.4(2) . .
O3 C4 C5 124.5(2) . .
C4 C5 H5 119.9 . .
C4 C5 C6 120.1(2) . .
C6 C5 H5 119.9 . .
C1 C6 H6 118.9 . .
C5 C6 C1 122.2(2) . .
C5 C6 H6 118.9 . .
C3 C7 La2 166.24(18) . 1_455
O1 C7 C3 120.1(2) . .
O1 C7 La2 68.16(13) . 1_455
O2 C7 C3 117.9(2) . .
O2 C7 O1 121.8(2) . .
O2 C7 La2 54.23(12) . 1_455
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O3 C8 H8A 109.5 . .
O3 C8 H8B 109.5 . .
O3 C8 H8C 109.5 . .
C10 C9 C1 122.1(2) . .
C14 C9 C1 121.5(2) . .
C14 C9 C10 116.4(2) . .
C9 C10 H10 118.5 . .
C11 C10 C9 123.0(2) . .
C11 C10 H10 118.5 . .
C10 C11 C12 118.8(2) . .
C10 C11 C15 117.5(2) . .
C12 C11 C15 123.6(2) . .
C13 C12 C11 118.8(2) . .
O6 C12 C11 118.3(2) . .
O6 C12 C13 122.9(2) . .
C12 C13 H13 119.5 . .
C14 C13 C12 120.9(2) . .
C14 C13 H13 119.5 . .
C9 C14 H14 119.1 . .
C13 C14 C9 121.9(2) . .
C13 C14 H14 119.1 . .
C11 C15 La1 170.88(18) . 2_666
O4 C15 C11 118.8(2) . .
O4 C15 O5 121.0(2) . .
O4 C15 La1 60.63(13) . 2_666
O5 C15 C11 120.3(2) . .
O5 C15 La1 61.31(13) . 2_666
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O6 C16 H16A 109.5 . .
O6 C16 H16B 109.5 . .
O6 C16 H16C 109.5 . .
C18 C17 C25 121.4(2) . .
C22 C17 C18 116.7(2) . .
C22 C17 C25 121.8(2) . .
C17 C18 H18 119.1 . .
C19 C18 C17 121.9(2) . .
C19 C18 H18 119.1 . .
C18 C19 C20 120.0(2) . .
C18 C19 C23 118.8(2) . .
C20 C19 C23 121.1(2) . .
C21 C20 C19 119.2(2) . .
O9 C20 C19 116.4(2) . .
O9 C20 C21 124.4(2) . .
C20 C21 H21 120.1 . .
C22 C21 C20 119.7(2) . .
C22 C21 H21 120.1 . .
C17 C22 H22 118.8 . .
C21 C22 C17 122.5(2) . .
C21 C22 H22 118.8 . .
C19 C23 La1 168.83(18) . 1_655
O7 C23 C19 118.6(2) . .
O7 C23 La1 65.17(13) . 1_655
O8 C23 C19 119.5(2) . .
O8 C23 O7 121.8(2) . .
O8 C23 La1 57.17(13) . 1_655
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O9 C24 H24A 109.5 . .
O9 C24 H24B 109.5 . .
O9 C24 H24C 109.5 . .
C26 C25 C17 121.7(2) . .
C30 C25 C17 121.6(2) . .
C30 C25 C26 116.7(2) . .
C25 C26 H26 118.6 . .
C27 C26 C25 122.9(2) . .
C27 C26 H26 118.6 . .
C26 C27 C28 119.0(2) . .
C26 C27 C31 117.4(2) . .
C28 C27 C31 123.6(2) . .
C29 C28 C27 118.7(2) . .
O12 C28 C27 118.1(2) . .
O12 C28 C29 123.2(2) . .
C28 C29 H29 119.5 . .
C28 C29 C30 120.9(3) . .
C30 C29 H29 119.5 . .
C25 C30 H30 119.2 . .
C29 C30 C25 121.7(2) . .
C29 C30 H30 119.2 . .
C27 C31 La2 175.77(18) . 2_655
O10 C31 C27 118.9(2) . .
O10 C31 O11 121.2(2) . .
O10 C31 La2 61.52(13) . 2_655
O11 C31 C27 119.9(2) . .
O11 C31 La2 60.01(13) . 2_655
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O12 C32 H32A 109.5 . .
O12 C32 H32B 109.5 . .
O12 C32 H32C 109.5 . .
C34 C33 C38 116.0(2) . .
C34 C33 C41 121.2(2) . .
C38 C33 C41 122.9(2) . .
C33 C34 H34 118.2 . .
C33 C34 C35 123.6(3) . .
C35 C34 H34 118.2 . .
C34 C35 C36 118.9(2) . .
C34 C35 C39 115.8(2) . .
C36 C35 C39 125.2(2) . .
C37 C36 C35 118.4(2) . .
O15 C36 C35 118.9(2) . .
O15 C36 C37 122.7(3) . .
C36 C37 H37 119.5 . .
C38 C37 C36 121.0(3) . .
C38 C37 H37 119.5 . .
C33 C38 H38 118.9 . .
C37 C38 C33 122.1(2) . .
C37 C38 H38 118.9 . .
O13 C39 C35 116.1(2) . .
O13 C39 O14 125.0(2) . .
O14 C39 C35 118.8(2) . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O15 C40 H40A 109.5 . .
O15 C40 H40B 109.5 . .
O15 C40 H40C 109.5 . .
C42 C41 C33 120.8(2) . .
C42 C41 C46 116.6(2) . .
C46 C41 C33 122.6(2) . .
C41 C42 H42 118.3 . .
C41 C42 C43 123.4(2) . .
C43 C42 H42 118.3 . .
C42 C43 C44 118.6(2) . .
C42 C43 C47 116.4(2) . .
C44 C43 C47 124.9(2) . .
C45 C44 C43 118.7(2) . .
O18 C44 C43 118.4(2) . .
O18 C44 C45 122.8(2) . .
C44 C45 H45 119.6 . .
C46 C45 C44 120.8(3) . .
C46 C45 H45 119.6 . .
C41 C46 H46 119.1 . .
C45 C46 C41 121.7(2) . .
C45 C46 H46 119.1 . .
O16 C47 C43 116.1(2) . .
O17 C47 C43 120.0(2) . .
O17 C47 O16 123.9(2) . .
H48A C48 H48B 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O18 C48 H48A 109.5 . .
O18 C48 H48B 109.5 . .
O18 C48 H48C 109.5 . .
C7 O1 La1 167.67(17) . .
C7 O1 La2 87.68(15) . 1_455
La1 O1 La2 104.26(6) . 1_455
C7 O2 La2 102.26(15) . 1_455
C4 O3 C8 116.9(2) . .
C15 O4 La1 94.12(14) . 2_666
C15 O5 La1 93.00(15) . 2_666
C12 O6 C16 117.5(2) . .
C23 O7 La1 90.27(15) . 1_655
C23 O7 La2 161.63(18) . .
La2 O7 La1 107.18(6) . 1_655
C23 O8 La1 98.87(15) . 1_655
C20 O9 C24 117.0(2) . .
C31 O10 La2 93.20(15) . 2_655
C31 O11 La2 94.43(15) . 2_655
C28 O12 C32 117.3(2) . .
C39 O13 La1 133.56(16) . .
C39 O14 La2 136.77(17) . 1_455
C36 O15 C40 118.0(2) . .
C47 O16 La2 133.44(16) . .
C47 O17 La1 138.05(17) . 1_655
C44 O18 C48 118.0(2) . .
O3C La1 O4C 72.57(6) . .
O3C La1 C15 82.16(7) . 2_666
O3C La1 C23 98.05(7) . 1_455
O3C La1 O4 74.02(6) . 2_666
O3C La1 O5 87.13(7) . 2_666
O3C La1 O7 121.36(6) . 1_455
O3C La1 O8 74.41(6) . 1_455
O3C La1 O17 130.50(6) . 1_455
O3C La1 La2 149.34(5) . 1_455
O4C La1 C15 101.04(7) . 2_666
O4C La1 C23 90.21(7) . 1_455
O4C La1 O7 103.94(6) . 1_455
O4C La1 La2 122.30(4) . 1_455
C15 La1 C23 168.21(7) 2_666 1_455
C15 La1 La2 116.72(5) 2_666 1_455
C23 La1 La2 58.41(5) 1_455 1_455
O1 La1 O3C 151.00(6) . .
O1 La1 O4C 129.96(6) . .
O1 La1 C15 75.95(6) . 2_666
O1 La1 C23 99.59(7) . 1_455
O1 La1 O4 78.12(6) . 2_666
O1 La1 O5 81.36(6) . 2_666
O1 La1 O7 75.15(6) . 1_455
O1 La1 O8 122.77(6) . 1_455
O1 La1 O17 77.19(6) . 1_455
O1 La1 La2 41.23(4) . 1_455
O4 La1 O4C 119.40(6) 2_666 .
O4 La1 C15 25.25(6) 2_666 2_666
O4 La1 C23 143.62(6) 2_666 1_455
O4 La1 O5 50.67(6) 2_666 2_666
O4 La1 O7 136.63(6) 2_666 1_455
O4 La1 O8 135.04(6) 2_666 1_455
O4 La1 La2 112.17(4) 2_666 1_455
O5 La1 O4C 78.57(6) 2_666 .
O5 La1 C15 25.68(6) 2_666 2_666
O5 La1 C23 165.68(6) 2_666 1_455
O5 La1 O7 151.10(6) 2_666 1_455
O5 La1 O8 154.80(6) 2_666 1_455
O5 La1 La2 120.66(4) 2_666 1_455
O7 La1 C15 149.86(6) 1_455 2_666
O7 La1 C23 24.57(6) 1_455 1_455
O7 La1 La2 33.92(4) 1_455 1_455
O8 La1 O4C 79.58(6) 1_455 .
O8 La1 C15 155.28(6) 1_455 2_666
O8 La1 C23 23.96(6) 1_455 1_455
O8 La1 O7 48.40(6) 1_455 1_455
O8 La1 La2 81.95(4) 1_455 1_455
O13 La1 O3C 90.13(7) . .
O13 La1 O4C 153.50(6) . .
O13 La1 C15 96.12(7) . 2_666
O13 La1 C23 72.09(6) . 1_455
O13 La1 O1 73.77(6) . .
O13 La1 O4 72.47(6) . 2_666
O13 La1 O5 121.44(6) . 2_666
O13 La1 O7 67.62(6) . 1_455
O13 La1 O8 76.44(6) . 1_455
O13 La1 O17 128.40(6) . 1_455
O13 La1 La2 65.17(4) . 1_455
O17 La1 O4C 59.51(6) 1_455 .
O17 La1 C15 116.89(7) 1_455 2_666
O17 La1 C23 71.91(6) 1_455 1_455
O17 La1 O4 139.91(6) 1_455 2_666
O17 La1 O5 94.56(6) 1_455 2_666
O17 La1 O7 64.18(6) 1_455 1_455
O17 La1 O8 85.02(6) 1_455 1_455
O17 La1 La2 64.79(4) 1_455 1_455
O1C La2 O2C 74.17(7) . .
O1C La2 C7 99.49(7) . 1_655
O1C La2 C31 79.16(7) . 2_655
O1C La2 O1 121.56(6) . 1_655
O1C La2 O2 76.69(6) . 1_655
O1C La2 O10 73.69(7) . 2_655
O1C La2 O11 84.14(7) . 2_655
O1C La2 O14 132.47(7) . 1_655
O1C La2 La1 148.39(5) . 1_655
O2C La2 C7 90.78(7) . 1_655
O2C La2 C31 96.77(7) . 2_655
O2C La2 O1 105.47(6) . 1_655
O2C La2 La1 124.20(4) . 1_655
C7 La2 La1 58.65(5) 1_655 1_655
C31 La2 C7 171.60(7) 2_655 1_655
C31 La2 La1 118.88(5) 2_655 1_655
O1 La2 C7 24.16(6) 1_655 1_655
O1 La2 C31 152.82(6) 1_655 2_655
O1 La2 La1 34.52(4) 1_655 1_655
O2 La2 O2C 79.22(6) 1_655 .
O2 La2 C7 23.50(6) 1_655 1_655
O2 La2 C31 155.70(6) 1_655 2_655
O2 La2 O1 47.53(5) 1_655 1_655
O2 La2 O10 139.39(6) 1_655 2_655
O2 La2 La1 81.83(4) 1_655 1_655
O7 La2 O1C 149.44(7) . .
O7 La2 O2C 130.81(6) . .
O7 La2 C7 97.54(6) . 1_655
O7 La2 C31 80.29(7) . 2_655
O7 La2 O1 73.41(6) . 1_655
O7 La2 O2 120.53(6) . 1_655
O7 La2 O10 78.06(6) . 2_655
O7 La2 O11 87.00(6) . 2_655
O7 La2 O14 77.39(6) . 1_655
O7 La2 La1 38.90(4) . 1_655
O10 La2 O2C 117.55(6) 2_655 .
O10 La2 C7 146.37(6) 2_655 1_655
O10 La2 C31 25.28(7) 2_655 2_655
O10 La2 O1 136.97(6) 2_655 1_655
O10 La2 La1 110.86(5) 2_655 1_655
O11 La2 O2C 73.98(6) 2_655 .
O11 La2 C7 162.84(6) 2_655 1_655
O11 La2 C31 25.56(7) 2_655 2_655
O11 La2 O1 153.62(6) 2_655 1_655
O11 La2 O2 150.44(6) 2_655 1_655
O11 La2 O10 50.76(6) 2_655 2_655
O11 La2 La1 123.80(4) 2_655 1_655
O14 La2 O2C 60.28(6) 1_655 .
O14 La2 C7 69.95(6) 1_655 1_655
O14 La2 C31 117.10(7) 1_655 2_655
O14 La2 O1 63.87(6) 1_655 1_655
O14 La2 O2 81.97(6) 1_655 1_655
O14 La2 O10 138.63(6) 1_655 2_655
O14 La2 O11 95.15(6) 1_655 2_655
O14 La2 La1 65.38(4) 1_655 1_655
O16 La2 O1C 86.85(7) . .
O16 La2 O2C 152.81(6) . .
O16 La2 C7 73.04(6) . 1_655
O16 La2 C31 98.58(7) . 2_655
O16 La2 O1 67.94(5) . 1_655
O16 La2 O2 77.55(6) . 1_655
O16 La2 O7 74.13(6) . .
O16 La2 O10 73.71(6) . 2_655
O16 La2 O11 124.05(6) . 2_655
O16 La2 O14 129.08(6) . 1_655
O16 La2 La1 65.87(4) . 1_655
O1S C4S H4S 123.6 . .
O1S C4S N2S 112.9(11) . .
N2S C4S H4S 123.6 . .
H6SA C6S H6SB 109.5 . .
H6SA C6S H6SC 109.5 . .
H6SB C6S H6SC 109.5 . .
N2S C6S H6SA 109.5 . .
N2S C6S H6SB 109.5 . .
N2S C6S H6SC 109.5 . .
C4S N2S C6S 118.3(13) . .
C4S N2S C5S 117.2(13) . .
C6S N2S C5S 124.5(15) . .
N2S C5S H5SA 109.5 . .
N2S C5S H5SB 109.5 . .
N2S C5S H5SC 109.5 . .
H5SA C5S H5SB 109.5 . .
H5SA C5S H5SC 109.5 . .
H5SB C5S H5SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W H1WA 0.8700 .
O1W H1WB 0.8693 .
O2W H2WA 0.8701 .
O2W H2WB 0.8700 .
O3W H3WA 0.8690 .
O3W H3WB 0.8704 .
O4W H4WA 0.855(18) .
O4W H4WB 0.840(18) .
C1S H1S 0.9500 .
C1S N1S 1.311(7) .
C1S O1S 1.319(6) .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
C2S N1S 1.453(6) .
C3S H3SA 0.9800 .
C3S H3SB 0.9800 .
C3S H3SC 0.9800 .
C3S N1S 1.461(6) .
O1S C4S 1.108(13) .
C1C H1C 0.9500 .
C1C N1C 1.340(4) .
C1C O1C 1.206(4) .
C2C H2CA 0.9800 .
C2C H2CB 0.9800 .
C2C H2CC 0.9800 .
C2C N1C 1.421(4) .
C3C H3CA 0.9800 .
C3C H3CB 0.9800 .
C3C H3CC 0.9800 .
C3C N1C 1.445(4) .
O1C La2 2.481(2) .
O2C H2CD 0.8968 .
O2C H2CE 0.8962 .
O2C La2 2.641(2) .
O3C H3CD 0.856(17) .
O3C H3CE 0.847(17) .
O3C La1 2.5038(19) .
O4C H4CA 0.9166 .
O4C H4CB 0.9180 .
O4C La1 2.6770(19) .
C1 C2 1.406(3) .
C1 C6 1.393(4) .
C1 C9 1.493(3) .
C2 H2 0.9500 .
C2 C3 1.389(3) .
C3 C4 1.395(4) .
C3 C7 1.502(3) .
C4 C5 1.388(4) .
C4 O3 1.363(3) .
C5 H5 0.9500 .
C5 C6 1.391(4) .
C6 H6 0.9500 .
C7 O1 1.264(3) .
C7 O2 1.260(3) .
C7 La2 3.087(2) 1_455
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C8 O3 1.433(3) .
C9 C10 1.402(3) .
C9 C14 1.395(4) .
C10 H10 0.9500 .
C10 C11 1.394(3) .
C11 C12 1.406(4) .
C11 C15 1.505(3) .
C12 C13 1.393(4) .
C12 O6 1.360(3) .
C13 H13 0.9500 .
C13 C14 1.385(4) .
C14 H14 0.9500 .
C15 O4 1.257(3) .
C15 O5 1.275(3) .
C15 La1 2.938(2) 2_666
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C16 O6 1.435(3) .
C17 C18 1.398(3) .
C17 C22 1.392(4) .
C17 C25 1.491(4) .
C18 H18 0.9500 .
C18 C19 1.391(4) .
C19 C20 1.396(4) .
C19 C23 1.499(3) .
C20 C21 1.391(4) .
C20 O9 1.365(3) .
C21 H21 0.9500 .
C21 C22 1.390(4) .
C22 H22 0.9500 .
C23 O7 1.270(3) .
C23 O8 1.255(3) .
C23 La1 3.054(3) 1_655
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C24 O9 1.433(3) .
C25 C26 1.397(3) .
C25 C30 1.394(4) .
C26 H26 0.9500 .
C26 C27 1.394(4) .
C27 C28 1.409(4) .
C27 C31 1.502(3) .
C28 C29 1.389(4) .
C28 O12 1.358(3) .
C29 H29 0.9500 .
C29 C30 1.391(4) .
C30 H30 0.9500 .
C31 O10 1.259(3) .
C31 O11 1.274(3) .
C31 La2 2.944(2) 2_655
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C32 O12 1.434(3) .
C33 C34 1.394(3) .
C33 C38 1.394(4) .
C33 C41 1.487(4) .
C34 H34 0.9500 .
C34 C35 1.395(4) .
C35 C36 1.404(4) .
C35 C39 1.512(3) .
C36 C37 1.399(4) .
C36 O15 1.366(3) .
C37 H37 0.9500 .
C37 C38 1.384(4) .
C38 H38 0.9500 .
C39 O13 1.250(3) .
C39 O14 1.262(3) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C40 O15 1.427(4) .
C41 C42 1.392(3) .
C41 C46 1.399(4) .
C42 H42 0.9500 .
C42 C43 1.393(4) .
C43 C44 1.414(4) .
C43 C47 1.505(3) .
C44 C45 1.397(4) .
C44 O18 1.362(3) .
C45 H45 0.9500 .
C45 C46 1.386(4) .
C46 H46 0.9500 .
C47 O16 1.261(3) .
C47 O17 1.258(3) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C48 O18 1.432(3) .
O1 La1 2.4659(18) .
O1 La2 2.8676(18) 1_455
O2 La2 2.5632(18) 1_455
O4 La1 2.5674(17) 2_666
O5 La1 2.5813(18) 2_666
O7 La1 2.7718(18) 1_655
O7 La2 2.4636(19) .
O8 La1 2.5974(18) 1_655
O10 La2 2.5919(18) 2_655
O11 La2 2.5576(18) 2_655
O13 La1 2.4273(18) .
O14 La2 2.5012(18) 1_455
O16 La2 2.4186(18) .
O17 La1 2.5202(17) 1_655
La1 C15 2.938(2) 2_666
La1 C23 3.054(3) 1_455
La1 O4 2.5674(17) 2_666
La1 O5 2.5813(18) 2_666
La1 O7 2.7719(18) 1_455
La1 O8 2.5974(18) 1_455
La1 O17 2.5203(17) 1_455
La1 La2 4.2174(2) 1_455
La2 C7 3.087(2) 1_655
La2 C31 2.944(2) 2_655
La2 O1 2.8677(18) 1_655
La2 O2 2.5632(18) 1_655
La2 O10 2.5918(18) 2_655
La2 O11 2.5575(19) 2_655
La2 O14 2.5013(18) 1_655
La2 La1 4.2174(2) 1_655
C4S H4S 0.9500 .
C4S N2S 1.379(19) .
C6S H6SA 0.9800 .
C6S H6SB 0.9800 .
C6S H6SC 0.9800 .
C6S N2S 1.455(13) .
N2S C5S 1.486(14) .
C5S H5SA 0.9800 .
C5S H5SB 0.9800 .
C5S H5SC 0.9800 .
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
O1W H1WA O2 0.87 2.02 2.880(3) 168.4 1_655
O1W H1WB O2W 0.87 1.94 2.765(4) 157.5 1_656
O2W H2WA O11 0.87 1.99 2.848(3) 169.2 .
O2W H2WB O4W 0.87 2.03 2.886(4) 168.4 .
O3W H3WA O5 0.87 2.05 2.887(3) 160.3 .
O3W H3WB O1W 0.87 2.00 2.851(4) 164.0 .
O4W H4WA O8 0.855(18) 2.09(2) 2.875(3) 153(4) 1_455
O4W H4WB O3W 0.840(18) 1.93(2) 2.737(4) 160(4) 1_454
O2C H2CD O15 0.90 2.18 3.066(3) 169.6 1_655
O2C H2CE O1W 0.90 2.01 2.746(3) 138.6 2_756
O3C H3CD O4C 0.856(17) 1.986(18) 2.827(3) 167(3) 2_565
O3C H3CE O1S 0.847(17) 1.841(17) 2.687(3) 177(3) .
O4C H4CA O4W 0.92 1.84 2.686(3) 152.7 2_565
O4C H4CB O18 0.92 2.09 3.007(3) 173.2 1_455
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1S C1S N1S C2S -172.3(5) . .
O1S C1S N1S C3S 0.9(8) . .
O1S C4S N2S C6S 1(2) . .
O1S C4S N2S C5S -178.8(16) . .
N1C C1C O1C La2 -113.8(4) . .
O1C C1C N1C C2C 5.8(6) . .
O1C C1C N1C C3C 179.5(4) . .
C1 C2 C3 C4 4.0(4) . .
C1 C2 C3 C7 -168.8(2) . .
C1 C9 C10 C11 178.1(2) . .
C1 C9 C14 C13 179.8(3) . .
C2 C1 C6 C5 1.2(4) . .
C2 C1 C9 C10 172.4(2) . .
C2 C1 C9 C14 -8.2(4) . .
C2 C3 C4 C5 -0.6(4) . .
C2 C3 C4 O3 178.2(2) . .
C2 C3 C7 O1 -59.3(3) . .
C2 C3 C7 O2 116.6(3) . .
C2 C3 C7 La2 64.8(8) . 1_455
C3 C4 C5 C6 -2.4(4) . .
C3 C4 O3 C8 -173.2(2) . .
C3 C7 O1 La1 -26.7(9) . .
C3 C7 O1 La2 167.8(2) . 1_455
C3 C7 O2 La2 -166.67(18) . 1_455
C4 C3 C7 O1 127.8(3) . .
C4 C3 C7 O2 -56.2(3) . .
C4 C3 C7 La2 -108.1(7) . 1_455
C4 C5 C6 C1 2.1(4) . .
C5 C4 O3 C8 5.4(4) . .
C6 C1 C2 C3 -4.2(4) . .
C6 C1 C9 C10 -10.0(4) . .
C6 C1 C9 C14 169.4(3) . .
C7 C3 C4 C5 172.2(3) . .
C7 C3 C4 O3 -9.1(4) . .
C9 C1 C2 C3 173.5(2) . .
C9 C1 C6 C5 -176.5(3) . .
C9 C10 C11 C12 2.9(4) . .
C9 C10 C11 C15 -178.5(2) . .
C10 C9 C14 C13 -0.8(4) . .
C10 C11 C12 C13 -2.5(4) . .
C10 C11 C12 O6 175.9(2) . .
C10 C11 C15 O4 -21.8(4) . .
C10 C11 C15 O5 157.1(2) . .
C11 C12 C13 C14 0.6(4) . .
C11 C12 O6 C16 -176.4(2) . .
C11 C15 O4 La1 -169.6(2) . 2_666
C11 C15 O5 La1 169.7(2) . 2_666
C12 C11 C15 O4 156.6(3) . .
C12 C11 C15 O5 -24.5(4) . .
C12 C13 C14 C9 1.1(4) . .
C13 C12 O6 C16 1.9(4) . .
C14 C9 C10 C11 -1.3(4) . .
C15 C11 C12 C13 179.1(2) . .
C15 C11 C12 O6 -2.5(4) . .
C17 C18 C19 C20 -1.5(4) . .
C17 C18 C19 C23 175.6(2) . .
C17 C25 C26 C27 -177.8(3) . .
C17 C25 C30 C29 -179.7(3) . .
C18 C17 C22 C21 -1.7(4) . .
C18 C17 C25 C26 -174.6(3) . .
C18 C17 C25 C30 5.5(4) . .
C18 C19 C20 C21 -0.2(4) . .
C18 C19 C20 O9 -179.3(2) . .
C18 C19 C23 O7 61.0(4) . .
C18 C19 C23 O8 -115.1(3) . .
C18 C19 C23 La1 -45.8(10) . 1_655
C19 C20 C21 C22 0.9(4) . .
C19 C20 O9 C24 178.2(2) . .
C19 C23 O7 La1 -168.2(2) . 1_655
C19 C23 O7 La2 29.7(7) . .
C19 C23 O8 La1 167.5(2) . 1_655
C20 C19 C23 O7 -121.9(3) . .
C20 C19 C23 O8 62.0(4) . .
C20 C19 C23 La1 131.3(8) . 1_655
C20 C21 C22 C17 0.0(4) . .
C21 C20 O9 C24 -0.8(4) . .
C22 C17 C18 C19 2.4(4) . .
C22 C17 C25 C26 6.3(4) . .
C22 C17 C25 C30 -173.6(3) . .
C23 C19 C20 C21 -177.3(3) . .
C23 C19 C20 O9 3.6(4) . .
C25 C17 C18 C19 -176.8(3) . .
C25 C17 C22 C21 177.5(3) . .
C25 C26 C27 C28 -3.7(4) . .
C25 C26 C27 C31 177.4(2) . .
C26 C25 C30 C29 0.4(4) . .
C26 C27 C28 C29 2.9(4) . .
C26 C27 C28 O12 -175.8(2) . .
C26 C27 C31 O10 24.8(4) . .
C26 C27 C31 O11 -153.8(3) . .
C27 C28 C29 C30 -0.6(4) . .
C27 C28 O12 C32 170.8(2) . .
C27 C31 O10 La2 175.2(2) . 2_655
C27 C31 O11 La2 -175.1(2) . 2_655
C28 C27 C31 O10 -154.0(3) . .
C28 C27 C31 O11 27.4(4) . .
C28 C29 C30 C25 -1.1(5) . .
C29 C28 O12 C32 -7.9(4) . .
C30 C25 C26 C27 2.0(4) . .
C31 C27 C28 C29 -178.3(3) . .
C31 C27 C28 O12 2.9(4) . .
C33 C34 C35 C36 2.6(4) . .
C33 C34 C35 C39 -174.6(2) . .
C33 C41 C42 C43 -179.1(2) . .
C33 C41 C46 C45 -178.9(2) . .
C34 C33 C38 C37 -0.3(4) . .
C34 C33 C41 C42 179.8(2) . .
C34 C33 C41 C46 -0.7(4) . .
C34 C35 C36 C37 -1.5(4) . .
C34 C35 C36 O15 179.6(2) . .
C34 C35 C39 O13 9.6(3) . .
C34 C35 C39 O14 -171.5(2) . .
C35 C36 C37 C38 -0.3(4) . .
C35 C36 O15 C40 172.4(3) . .
C35 C39 O13 La1 -128.6(2) . .
C35 C39 O14 La2 164.39(17) . 1_455
C36 C35 C39 O13 -167.3(2) . .
C36 C35 C39 O14 11.6(4) . .
C36 C37 C38 C33 1.3(4) . .
C37 C36 O15 C40 -6.5(4) . .
C38 C33 C34 C35 -1.6(4) . .
C38 C33 C41 C42 -0.2(4) . .
C38 C33 C41 C46 179.3(3) . .
C39 C35 C36 C37 175.4(2) . .
C39 C35 C36 O15 -3.6(4) . .
C41 C33 C34 C35 178.3(2) . .
C41 C33 C38 C37 179.7(3) . .
C41 C42 C43 C44 -2.2(4) . .
C41 C42 C43 C47 175.2(2) . .
C42 C41 C46 C45 0.6(4) . .
C42 C43 C44 C45 1.1(4) . .
C42 C43 C44 O18 178.8(2) . .
C42 C43 C47 O16 -8.2(3) . .
C42 C43 C47 O17 172.5(2) . .
C43 C44 C45 C46 0.8(4) . .
C43 C44 O18 C48 -175.2(2) . .
C43 C47 O16 La2 128.4(2) . .
C43 C47 O17 La1 -162.53(17) . 1_655
C44 C43 C47 O16 169.0(2) . .
C44 C43 C47 O17 -10.3(4) . .
C44 C45 C46 C41 -1.7(4) . .
C45 C44 O18 C48 2.4(4) . .
C46 C41 C42 C43 1.3(4) . .
C47 C43 C44 C45 -176.0(2) . .
C47 C43 C44 O18 1.7(4) . .
O1 C7 O2 La2 9.2(3) . 1_455
O2 C7 O1 La1 157.5(6) . .
O2 C7 O1 La2 -8.0(2) . 1_455
O3 C4 C5 C6 179.0(3) . .
O4 C15 O5 La1 -11.5(3) . 2_666
O5 C15 O4 La1 11.5(3) . 2_666
O6 C12 C13 C14 -177.7(3) . .
O7 C23 O8 La1 -8.5(3) . 1_655
O8 C23 O7 La1 7.8(3) . 1_655
O8 C23 O7 La2 -154.3(4) . .
O9 C20 C21 C22 179.9(3) . .
O10 C31 O11 La2 6.3(3) . 2_655
O11 C31 O10 La2 -6.2(3) . 2_655
O12 C28 C29 C30 178.1(3) . .
O13 C39 O14 La2 -16.8(4) . 1_455
O14 C39 O13 La1 52.6(4) . .
O15 C36 C37 C38 178.5(3) . .
O16 C47 O17 La1 18.2(4) . 1_655
O17 C47 O16 La2 -52.4(3) . .
O18 C44 C45 C46 -176.9(2) . .
La1 C23 O7 La2 -162.1(5) 1_655 .
La2 C7 O1 La1 165.5(8) 1_455 .
