#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:07:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179614 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/78/4507829.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_4507829
loop_
_publ_author_name
'Zhang, Han'
'Zhuang, Gui-Lin'
'Kong, Xiang-Jian'
'Ren, Yan-Ping'
'Long, La-Sheng'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
_publ_section_title
;
 Synthesis, Structures, and Magnetic Properties of Three Decanuclear
 Ln2Cu8Clusters of Alkylsulfonate
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2493
_journal_paper_doi               10.1021/cg400206s
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C28 H76 Cl2 Cu8 La2 N4 O63 S4'
_chemical_formula_weight         2462.21
_chemical_name_systematic
; 
 ? 
;
_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                 109.601(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.337(3)
_cell_length_b                   12.910(2)
_cell_length_c                   20.112(4)
_cell_measurement_reflns_used    10523
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      2.520
_cell_volume                     3996.0(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19701
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    3.414
_exptl_absorpt_correction_T_max  0.4946
_exptl_absorpt_correction_T_min  0.4274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.030
_refine_diff_density_min         -1.539
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         6990
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.092
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0932P)²+47.1458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.1865
_reflns_number_gt                6590
_reflns_number_total             6990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400206s_si_002.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        3996.3(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4507829
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
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.45806(2) 1.67529(3) -0.361057(18) 0.03513(9) Uani 1 1 d . . .
Cu1 Cu 0.37672(4) 1.42127(5) -0.39602(3) 0.02508(16) Uani 1 1 d . A .
Cu2 Cu 0.23648(4) 1.37050(5) -0.34417(3) 0.02339(15) Uani 1 1 d . . .
Cu3 Cu 0.33853(4) 1.54554(5) -0.26830(3) 0.02771(16) Uani 1 1 d . A .
Cu4 Cu 0.08123(6) 1.46501(9) -0.44958(4) 0.0687(3) Uani 1 1 d . . .
S1 S 0.42512(10) 1.70112(11) -0.55680(8) 0.0323(4) Uani 1 1 d . . .
S2 S 0.3627(4) 1.8880(3) -0.3538(3) 0.0813(15) Uani 0.50 1 d P A 1
O7 O 0.3243(14) 1.9894(18) -0.3867(12) 0.1331(8) Uani 0.50 1 d PU A 1
S2' S 0.2909(4) 1.8871(4) -0.4080(3) 0.0797(16) Uani 0.50 1 d P A 2
O25 O 0.2315(10) 1.9430(12) -0.4703(8) 0.0897(8) Uani 0.50 1 d PU A 2
O26 O 0.3341(9) 1.9499(12) -0.3447(8) 0.0802(8) Uani 0.50 1 d PU A 2
O1 O 0.3002(2) 1.4094(3) -0.24696(18) 0.0257(9) Uani 1 1 d . A .
O1W O 0.5844(3) 1.7893(4) -0.3508(2) 0.0530(14) Uani 1 1 d . A .
O2W O 0.5487(4) 1.6757(5) -0.2328(3) 0.0717(17) Uani 1 1 d . A .
O3W O 0.5813(3) 1.5491(4) -0.3486(3) 0.0511(13) Uani 1 1 d . A .
O4W O 0.4571(3) 1.5684(4) -0.1587(2) 0.0510(14) Uani 1 1 d . . .
O2 O 0.1490(3) 1.4734(4) -0.3512(2) 0.0430(12) Uani 1 1 d . A .
O3 O 0.2117(5) 1.5824(7) -0.1104(3) 0.102(3) Uani 1 1 d . A .
H3C H 0.1992 1.5630 -0.0762 0.153 Uiso 1 1 calc R . .
O4 O 0.3373(3) 1.6758(3) -0.3155(2) 0.0358(11) Uani 1 1 d . A .
O5 O 0.3568(5) 1.8201(5) -0.4193(4) 0.092(2) Uani 1 1 d . A .
O6 O 0.4561(6) 1.8580(7) -0.2826(7) 0.162(4) Uani 1 1 d . A .
O8 O 0.1781(3) 1.3800(3) -0.44462(19) 0.0311(10) Uani 1 1 d . A .
O9 O 0.3366(2) 1.3001(3) -0.35789(18) 0.0235(9) Uani 1 1 d . A .
O10 O 0.3516(3) 1.1645(3) -0.5424(2) 0.0348(10) Uani 1 1 d . A .
H10C H 0.3571 1.1849 -0.5792 0.052 Uiso 1 1 calc R . .
O11 O 0.3831(3) 1.5464(3) -0.4450(2) 0.0318(10) Uani 1 1 d . A .
O12 O 0.4711(3) 1.6524(4) -0.5987(3) 0.0439(12) Uani 1 1 d . A .
O13 O 0.4783(3) 1.7085(4) -0.4828(2) 0.0465(13) Uani 1 1 d . A .
O14 O 0.3892(3) 1.8001(4) -0.5862(3) 0.0537(14) Uani 1 1 d . A .
O15 O 0.4239(2) 1.4981(3) -0.30886(19) 0.0282(9) Uani 1 1 d . A .
H15A H 0.4749 1.4656 -0.2746 0.034 Uiso 1 1 calc R . .
O16 O 0.0156(4) 1.4515(5) -0.5499(3) 0.0793(18) Uani 1 1 d . . .
H16A H 0.0276 1.4159 -0.5858 0.095 Uiso 1 1 calc R A .
O17 O 0.1660(4) 1.2272(4) -0.3223(3) 0.0624(16) Uani 1 1 d D A .
C1 C 0.3140(4) 1.2219(4) -0.4111(3) 0.0278(14) Uani 1 1 d . . .
H1A H 0.2740 1.1734 -0.4015 0.033 Uiso 1 1 calc R A .
H1B H 0.3659 1.1840 -0.4095 0.033 Uiso 1 1 calc R . .
C2 C 0.2719(4) 1.2679(4) -0.4849(3) 0.0261(13) Uani 1 1 d . A .
C3 C 0.2672(4) 1.1889(5) -0.5422(3) 0.0320(14) Uani 1 1 d . . .
H3A H 0.2390 1.1264 -0.5340 0.038 Uiso 1 1 calc R A .
H3B H 0.2328 1.2167 -0.5878 0.038 Uiso 1 1 calc R . .
C4 C 0.1800(4) 1.3051(5) -0.4955(3) 0.0289(14) Uani 1 1 d . . .
H4A H 0.1554 1.3348 -0.5423 0.035 Uiso 1 1 calc R A .
H4B H 0.1444 1.2464 -0.4926 0.035 Uiso 1 1 calc R . .
C5 C 0.2967(4) 1.4402(5) -0.5390(3) 0.0306(14) Uani 1 1 d . A .
H5A H 0.2420 1.4656 -0.5364 0.037 Uiso 1 1 calc R . .
H5B H 0.2877 1.4171 -0.5868 0.037 Uiso 1 1 calc R . .
C6 C 0.3652(4) 1.5243(5) -0.5178(3) 0.0314(14) Uani 1 1 d . . .
H6A H 0.4183 1.4984 -0.5244 0.038 Uiso 1 1 calc R A .
C7 C 0.3366(4) 1.6212(5) -0.5611(3) 0.0367(16) Uani 1 1 d . A .
H7A H 0.2965 1.6592 -0.5439 0.044 Uiso 1 1 calc R . .
H7B H 0.3062 1.6025 -0.6098 0.044 Uiso 1 1 calc R . .
C8 C 0.2472(3) 1.4274(5) -0.2038(3) 0.0284(13) Uani 1 1 d . . .
H8A H 0.2844 1.4367 -0.1552 0.034 Uiso 1 1 calc R A .
H8B H 0.2111 1.3671 -0.2057 0.034 Uiso 1 1 calc R . .
C9 C 0.1895(4) 1.5223(5) -0.2276(3) 0.0313(14) Uani 1 1 d . A .
C10 C 0.1490(4) 1.5492(6) -0.1715(3) 0.0426(17) Uani 1 1 d . . .
H10A H 0.1059 1.6031 -0.1892 0.051 Uiso 1 1 calc R A .
H10B H 0.1201 1.4886 -0.1614 0.051 Uiso 1 1 calc R . .
C11 C 0.1167(4) 1.5015(5) -0.2955(3) 0.0385(16) Uani 1 1 d . . .
H11A H 0.0807 1.4459 -0.2882 0.046 Uiso 1 1 calc R A .
H11B H 0.0808 1.5629 -0.3092 0.046 Uiso 1 1 calc R . .
C12 C 0.2139(6) 1.6961(6) -0.2787(5) 0.087(2) Uani 1 1 d . A .
H12A H 0.1685 1.6740 -0.3213 0.105 Uiso 1 1 calc R . .
H12B H 0.1885 1.7441 -0.2540 0.105 Uiso 1 1 calc R . .
C13 C 0.2835(7) 1.7491(6) -0.2977(6) 0.112(3) Uani 1 1 d . . .
H13A H 0.3199 1.7858 -0.2555 0.134 Uiso 1 1 calc R A .
C14 C 0.2511(9) 1.8242(9) -0.3517(9) 0.210(5) Uani 1 1 d . A .
H14A H 0.2203 1.8753 -0.3338 0.252 Uiso 1 1 d R . .
H14B H 0.2106 1.7950 -0.3946 0.252 Uiso 1 1 d R . .
N1 N 0.2490(3) 1.6048(4) -0.2331(3) 0.0379(13) Uani 1 1 d . . .
H1C H 0.2768 1.6288 -0.1887 0.045 Uiso 1 1 calc R A .
N2 N 0.3299(3) 1.3553(4) -0.4887(2) 0.0244(11) Uani 1 1 d . . .
H2A H 0.3757 1.3271 -0.4984 0.029 Uiso 1 1 calc R A .
Cl1 Cl 0.1896(8) 1.1383(10) -0.2720(7) 0.3437(8) Uani 0.50 1 d PDU A 1
O18 O 0.2613(6) 1.0590(8) -0.2494(7) 0.067(4) Uani 0.50 1 d PD A 1
O19 O 0.1243(19) 1.070(2) -0.317(2) 0.3172(8) Uani 0.50 1 d PDU A 1
O20 O 0.1428(16) 1.162(3) -0.2217(13) 0.2566(8) Uani 0.50 1 d PDU A 1
Cl1' Cl 0.1284(7) 0.9967(8) -0.2175(5) 0.2279(8) Uani 0.50 1 d PDU B 2
O21 O 0.2157(6) 1.0332(14) -0.2135(9) 0.2189(8) Uani 0.50 1 d PDU B 2
O22 O 0.1278(12) 0.8874(8) -0.2208(10) 0.2039(8) Uani 0.50 1 d PDU B 2
O23 O 0.1125(11) 1.0277(15) -0.1544(6) 0.1960(8) Uani 0.50 1 d PDU B 2
O24 O 0.0675(9) 1.0404(13) -0.2793(7) 0.1730(6) Uani 0.50 1 d PDU B 2
O5W O 0.1765(10) 1.6322(12) -0.4660(8) 0.1914(8) Uani 1 1 d U . .
O6W O 0.0034(13) 1.2640(18) -0.4226(11) 0.2625(8) Uani 1 1 d U . .
O7W O 0.4293(5) 0.9868(7) -0.4833(4) 0.0974(8) Uani 1 1 d U . .
O8W O 0.0137(13) 0.8573(16) -0.3660(11) 0.2486(8) Uani 1 1 d U . .
O9W O -0.0404(12) 1.2589(16) -0.5614(10) 0.2393(8) Uani 1 1 d U . .
O11W O -0.091(3) 1.009(4) -0.475(2) 0.2795(8) Uani 0.50 1 d PU . .
O12W O -0.1032(13) 1.4098(17) -0.3932(11) 0.1319(8) Uani 0.50 1 d PU . .
O10W O -0.1306(17) 1.268(2) -0.4307(14) 0.1698(8) Uani 0.50 1 d PU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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
O11 La1 O4 88.86(14) . .
O11 La1 O1W 133.12(16) . .
O4 La1 O1W 136.15(16) . .
O11 La1 O2W 135.47(17) . .
O4 La1 O2W 83.50(17) . .
O1W La1 O2W 74.11(17) . .
O11 La1 O5 95.01(19) . .
O4 La1 O5 71.57(19) . .
O1W La1 O5 89.8(2) . .
O2W La1 O5 123.2(2) . .
O11 La1 O3W 79.88(15) . .
O4 La1 O3W 132.89(15) . .
O1W La1 O3W 76.26(17) . .
O2W La1 O3W 74.00(19) . .
O5 La1 O3W 154.3(2) . .
O11 La1 O13 69.46(14) . .
O4 La1 O13 136.41(14) . .
O1W La1 O13 67.52(14) . .
O2W La1 O13 138.30(17) . .
O5 La1 O13 73.2(2) . .
O3W La1 O13 81.47(16) . .
O11 La1 O15 63.51(12) . .
O4 La1 O15 63.22(13) . .
O1W La1 O15 139.17(14) . .
O2W La1 O15 74.03(15) . .
O5 La1 O15 129.30(18) . .
O3W La1 O15 70.91(15) . .
O13 La1 O15 128.44(14) . .
O11 La1 O6 150.4(2) . .
O4 La1 O6 68.2(2) . .
O1W La1 O6 68.1(2) . .
O2W La1 O6 62.6(3) . .
O5 La1 O6 60.9(3) . .
O3W La1 O6 129.4(2) . .
O13 La1 O6 114.3(3) . .
O15 La1 O6 116.9(3) . .
O11 La1 S2 119.30(14) . .
O4 La1 S2 60.68(14) . .
O1W La1 S2 83.75(16) . .
O2W La1 S2 94.61(18) . .
O5 La1 S2 28.8(2) . .
O3W La1 S2 159.02(15) . .
O13 La1 S2 96.84(15) . .
O15 La1 S2 123.64(13) . .
O6 La1 S2 33.1(2) . .
O11 La1 Cu1 30.91(9) . .
O4 La1 Cu1 77.22(9) . .
O1W La1 Cu1 144.61(13) . .
O2W La1 Cu1 105.10(14) . .
O5 La1 Cu1 117.07(16) . .
O3W La1 Cu1 69.83(11) . .
O13 La1 Cu1 97.11(10) . .
O15 La1 Cu1 32.89(8) . .
O6 La1 Cu1 144.1(2) . .
S2 La1 Cu1 130.91(10) . .
O11 La1 Cu3 78.51(10) . .
O4 La1 Cu3 31.22(10) . .
O1W La1 Cu3 145.63(11) . .
O2W La1 Cu3 72.47(14) . .
O5 La1 Cu3 101.81(17) . .
O3W La1 Cu3 101.78(12) . .
O13 La1 Cu3 146.78(10) . .
O15 La1 Cu3 32.58(9) . .
O6 La1 Cu3 89.4(2) . .
S2 La1 Cu3 91.08(10) . .
Cu1 La1 Cu3 55.016(18) . .
O11 Cu1 O15 87.71(16) . .
O11 Cu1 O9 164.49(16) . .
O15 Cu1 O9 97.98(16) . .
O11 Cu1 N2 87.05(18) . .
O15 Cu1 N2 174.76(18) . .
O9 Cu1 N2 87.12(17) . .
O11 Cu1 Cu2 124.30(14) . .
O15 Cu1 Cu2 84.96(13) . .
O9 Cu1 Cu2 42.71(11) . .
N2 Cu1 Cu2 98.12(14) . .
O11 Cu1 La1 40.00(11) . .
O15 Cu1 La1 48.14(12) . .
O9 Cu1 La1 145.40(11) . .
N2 Cu1 La1 126.64(14) . .
Cu2 Cu1 La1 115.51(3) . .
O2 Cu2 O8 77.58(17) . .
O2 Cu2 O1 91.65(16) . .
O8 Cu2 O1 161.09(17) . .
O2 Cu2 O9 160.22(19) . .
O8 Cu2 O9 91.43(16) . .
O1 Cu2 O9 94.05(15) . .
O2 Cu2 O17 99.3(2) . .
O8 Cu2 O17 98.52(19) . .
O1 Cu2 O17 98.54(18) . .
O9 Cu2 O17 98.53(19) . .
O2 Cu2 Cu1 118.48(15) . .
O8 Cu2 Cu1 77.37(13) . .
O1 Cu2 Cu1 94.73(12) . .
O9 Cu2 Cu1 42.17(11) . .
O17 Cu2 Cu1 139.43(16) . .
O2 Cu2 Cu3 77.49(14) . .
O8 Cu2 Cu3 119.64(13) . .
O1 Cu2 Cu3 41.90(12) . .
O9 Cu2 Cu3 94.30(10) . .
O17 Cu2 Cu3 139.33(15) . .
Cu1 Cu2 Cu3 68.30(3) . .
O2 Cu2 Cu4 39.39(12) . .
O8 Cu2 Cu4 38.84(12) . .
O1 Cu2 Cu4 130.67(12) . .
O9 Cu2 Cu4 129.82(11) . .
O17 Cu2 Cu4 96.02(14) . .
Cu1 Cu2 Cu4 103.87(3) . .
Cu3 Cu2 Cu4 104.87(3) . .
O4 Cu3 O15 87.63(18) . .
O4 Cu3 O1 159.74(16) . .
O15 Cu3 O1 97.86(17) . .
O4 Cu3 N1 87.3(2) . .
O15 Cu3 N1 174.7(2) . .
O1 Cu3 N1 86.5(2) . .
O4 Cu3 O4W 102.45(18) . .
O15 Cu3 O4W 87.29(17) . .
O1 Cu3 O4W 97.30(16) . .
N1 Cu3 O4W 95.1(2) . .
O4 Cu3 Cu2 120.56(12) . .
O15 Cu3 Cu2 84.27(11) . .
O1 Cu3 Cu2 41.56(10) . .
N1 Cu3 Cu2 97.20(15) . .
O4W Cu3 Cu2 135.62(13) . .
O4 Cu3 La1 40.94(14) . .
O15 Cu3 La1 47.59(12) . .
O1 Cu3 La1 144.32(12) . .
N1 Cu3 La1 127.56(16) . .
O4W Cu3 La1 90.45(14) . .
Cu2 Cu3 La1 114.22(3) . .
O8 Cu4 O16 177.3(2) . 3_584
O8 Cu4 O2 78.27(17) . .
O16 Cu4 O2 99.4(2) 3_584 .
O8 Cu4 O16 99.3(2) . .
O16 Cu4 O16 83.0(2) 3_584 .
O2 Cu4 O16 177.5(2) . .
O8 Cu4 Cu4 140.29(12) . 3_584
O16 Cu4 Cu4 41.97(15) 3_584 3_584
O2 Cu4 Cu4 141.40(15) . 3_584
O16 Cu4 Cu4 41.01(16) . 3_584
O8 Cu4 Cu2 39.48(11) . .
O16 Cu4 Cu2 138.02(15) 3_584 .
O2 Cu4 Cu2 39.44(13) . .
O16 Cu4 Cu2 138.07(17) . .
Cu4 Cu4 Cu2 173.10(7) 3_584 .
O14 S1 O12 111.3(3) . .
O14 S1 O13 112.4(3) . .
O12 S1 O13 112.1(3) . .
O14 S1 C7 106.6(3) . .
O12 S1 C7 107.2(3) . .
O13 S1 C7 106.8(3) . .
O7 S2 O5 102.6(9) . .
O7 S2 O6 132.3(9) . .
O5 S2 O6 110.9(5) . .
O7 S2 C14 96.8(10) . .
O5 S2 C14 89.3(6) . .
O6 S2 C14 116.1(6) . .
O7 S2 La1 150.2(10) . .
O5 S2 La1 50.9(3) . .
O6 S2 La1 62.7(3) . .
C14 S2 La1 96.2(4) . .
O5 S2' O26 107.2(7) . .
O5 S2' O25 117.6(8) . .
O26 S2' O25 116.6(9) . .
O5 S2' C14 106.9(6) . .
O26 S2' C14 82.3(9) . .
O25 S2' C14 120.6(9) . .
C8 O1 Cu2 114.9(3) . .
C8 O1 Cu3 106.8(3) . .
Cu2 O1 Cu3 96.54(16) . .
C11 O2 Cu4 125.7(4) . .
C11 O2 Cu2 125.2(4) . .
Cu4 O2 Cu2 101.2(2) . .
C10 O3 H3C 109.5 . .
C13 O4 Cu3 111.2(5) . .
C13 O4 La1 138.2(5) . .
Cu3 O4 La1 107.85(18) . .
S2' O5 S2 51.2(4) . .
S2' O5 La1 140.7(5) . .
S2 O5 La1 100.4(4) . .
S2 O6 La1 84.2(4) . .
C4 O8 Cu4 125.2(3) . .
C4 O8 Cu2 126.3(3) . .
Cu4 O8 Cu2 101.68(19) . .
C1 O9 Cu1 108.0(3) . .
C1 O9 Cu2 114.4(3) . .
Cu1 O9 Cu2 95.11(16) . .
C3 O10 H10C 109.5 . .
C6 O11 Cu1 109.4(3) . .
C6 O11 La1 138.2(3) . .
Cu1 O11 La1 109.09(16) . .
S1 O13 La1 136.7(3) . .
Cu1 O15 Cu3 114.84(19) . .
Cu1 O15 La1 98.97(15) . .
Cu3 O15 La1 99.83(16) . .
Cu1 O15 H15A 113.8 . .
Cu3 O15 H15A 113.8 . .
La1 O15 H15A 113.8 . .
Cu4 O16 Cu4 97.0(2) 3_584 .
Cu4 O16 H16A 131.5 3_584 .
Cu4 O16 H16A 131.5 . .
Cl1 O17 Cu2 135.8(6) . .
O9 C1 C2 111.8(4) . .
O9 C1 H1A 109.3 . .
C2 C1 H1A 109.3 . .
O9 C1 H1B 109.3 . .
C2 C1 H1B 109.3 . .
H1A C1 H1B 107.9 . .
N2 C2 C4 111.6(4) . .
N2 C2 C3 109.8(5) . .
C4 C2 C3 107.9(4) . .
N2 C2 C1 104.9(4) . .
C4 C2 C1 111.1(5) . .
C3 C2 C1 111.5(5) . .
O10 C3 C2 110.4(4) . .
O10 C3 H3A 109.6 . .
C2 C3 H3A 109.6 . .
O10 C3 H3B 109.6 . .
C2 C3 H3B 109.6 . .
H3A C3 H3B 108.1 . .
O8 C4 C2 111.9(4) . .
O8 C4 H4A 109.2 . .
C2 C4 H4A 109.2 . .
O8 C4 H4B 109.2 . .
C2 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
N2 C5 C6 105.9(4) . .
N2 C5 H5A 110.5 . .
C6 C5 H5A 110.5 . .
N2 C5 H5B 110.5 . .
C6 C5 H5B 110.5 . .
H5A C5 H5B 108.7 . .
O11 C6 C7 110.1(5) . .
O11 C6 C5 108.1(5) . .
C7 C6 C5 112.2(5) . .
O11 C6 H6A 108.8 . .
C7 C6 H6A 108.8 . .
C5 C6 H6A 108.8 . .
C6 C7 S1 111.7(4) . .
C6 C7 H7A 109.3 . .
S1 C7 H7A 109.3 . .
C6 C7 H7B 109.3 . .
S1 C7 H7B 109.3 . .
H7A C7 H7B 107.9 . .
O1 C8 C9 112.0(5) . .
O1 C8 H8A 109.2 . .
C9 C8 H8A 109.2 . .
O1 C8 H8B 109.2 . .
C9 C8 H8B 109.2 . .
H8A C8 H8B 107.9 . .
N1 C9 C11 113.8(5) . .
N1 C9 C8 104.6(5) . .
C11 C9 C8 111.1(5) . .
N1 C9 C10 110.6(5) . .
C11 C9 C10 107.7(5) . .
C8 C9 C10 109.0(5) . .
O3 C10 C9 110.7(6) . .
O3 C10 H10A 109.5 . .
C9 C10 H10A 109.5 . .
O3 C10 H10B 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 108.1 . .
O2 C11 C9 111.6(5) . .
O2 C11 H11A 109.3 . .
C9 C11 H11A 109.3 . .
O2 C11 H11B 109.3 . .
C9 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
C13 C12 N1 110.7(7) . .
C13 C12 H12A 109.5 . .
N1 C12 H12A 109.5 . .
C13 C12 H12B 109.5 . .
N1 C12 H12B 109.5 . .
H12A C12 H12B 108.1 . .
O4 C13 C14 111.4(10) . .
O4 C13 C12 110.6(6) . .
C14 C13 C12 113.0(10) . .
O4 C13 H13A 107.2 . .
C14 C13 H13A 107.2 . .
C12 C13 H13A 107.2 . .
C13 C14 S2' 135.5(11) . .
C13 C14 S2 100.8(9) . .
S2' C14 S2 40.1(4) . .
C13 C14 H14A 106.7 . .
S2' C14 H14A 106.6 . .
S2 C14 H14A 108.4 . .
C13 C14 H14B 112.6 . .
S2' C14 H14B 83.8 . .
S2 C14 H14B 119.5 . .
H14A C14 H14B 108.1 . .
C9 N1 C12 119.5(5) . .
C9 N1 Cu3 109.5(4) . .
C12 N1 Cu3 105.4(5) . .
C9 N1 H1C 107.3 . .
C12 N1 H1C 107.3 . .
Cu3 N1 H1C 107.3 . .
C5 N2 C2 120.4(4) . .
C5 N2 Cu1 105.5(3) . .
C2 N2 Cu1 109.4(3) . .
C5 N2 H2A 107.0 . .
C2 N2 H2A 107.0 . .
Cu1 N2 H2A 107.0 . .
O19 Cl1 O20 97(2) . .
O19 Cl1 O17 94.2(17) . .
O20 Cl1 O17 103.2(16) . .
O19 Cl1 O18 96.2(16) . .
O20 Cl1 O18 117.3(16) . .
O17 Cl1 O18 136.4(12) . .
O22 Cl1' O24 111.3(11) . .
O22 Cl1' O23 108.7(12) . .
O24 Cl1' O23 112.4(11) . .
O22 Cl1' O21 108.2(11) . .
O24 Cl1' O21 107.4(11) . .
O23 Cl1' O21 108.7(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O11 2.394(4) .
La1 O4 2.438(5) .
La1 O1W 2.487(5) .
La1 O2W 2.506(5) .
La1 O5 2.511(6) .
La1 O3W 2.537(5) .
La1 O13 2.614(5) .
La1 O15 2.654(4) .
La1 O6 2.844(10) .
La1 S2 3.185(5) .
La1 Cu1 3.5197(9) .
La1 Cu3 3.5419(9) .
Cu1 O11 1.913(4) .
Cu1 O15 1.935(4) .
Cu1 O9 1.950(4) .
Cu1 N2 1.957(4) .
Cu1 Cu2 2.8930(11) .
Cu2 O2 1.922(4) .
Cu2 O8 1.927(4) .
Cu2 O1 1.948(3) .
Cu2 O9 1.970(4) .
Cu2 O17 2.298(6) .
Cu2 Cu3 2.9169(10) .
Cu2 Cu4 2.9680(11) .
Cu3 O4 1.928(4) .
Cu3 O15 1.936(4) .
Cu3 O1 1.961(4) .
Cu3 N1 1.980(6) .
Cu3 O4W 2.415(4) .
Cu4 O8 1.901(4) .
Cu4 O16 1.912(5) 3_584
Cu4 O2 1.920(4) .
Cu4 O16 1.948(5) .
Cu4 Cu4 2.8918(17) 3_584
S1 O14 1.447(5) .
S1 O12 1.448(5) .
S1 O13 1.454(4) .
S1 C7 1.755(6) .
S2 O7 1.51(2) .
S2 O5 1.559(9) .
S2 O6 1.750(12) .
S2 C14 2.013(15) .
S2' O5 1.458(9) .
S2' O26 1.475(15) .
S2' O25 1.489(15) .
S2' C14 1.689(15) .
O1 C8 1.435(7) .
O2 C11 1.435(8) .
O3 C10 1.377(9) .
O3 H3C 0.8200 .
O4 C13 1.417(10) .
O8 C4 1.416(7) .
O9 C1 1.426(6) .
O10 C3 1.415(7) .
O10 H10C 0.8200 .
O11 C6 1.423(7) .
O15 H15A 0.9800 .
O16 Cu4 1.912(5) 3_584
O16 H16A 0.9300 .
O17 Cl1 1.493(12) .
C1 C2 1.531(7) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 N2 1.492(7) .
C2 C4 1.522(8) .
C2 C3 1.522(8) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 N2 1.467(7) .
C5 C6 1.513(8) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.506(8) .
C6 H6A 0.9800 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.522(8) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 N1 1.470(8) .
C9 C11 1.503(8) .
C9 C10 1.527(9) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.483(13) .
C12 N1 1.486(9) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.420(16) .
C13 H13A 0.9800 .
C14 H14A 0.9701 .
C14 H14B 0.9699 .
N1 H1C 0.9100 .
N2 H2A 0.9100 .
Cl1 O19 1.451(18) .
Cl1 O20 1.489(18) .
Cl1 O18 1.506(13) .
Cl1' O22 1.412(12) .
Cl1' O24 1.423(12) .
Cl1' O23 1.435(13) .
Cl1' O21 1.479(13) .
