#------------------------------------------------------------------------------
#$Date: 2016-01-15 06:05:03 +0200 (Fri, 15 Jan 2016) $
#$Revision: 174472 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/84/7118458.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_7118458
loop_
_publ_author_name
'Fang, Wei-Hui'
'Zhang, Lei'
'Zhang, Jian'
'Yang, Guo-Yu'
_publ_section_title
;
 Halogen dependent symmetry change in two series of wheel cluster organic
 frameworks built from La18 tertiary building units.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1455
_journal_page_last               1457
_journal_paper_doi               10.1039/c5cc08702c
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C150 H116 Cl2 Cu3 La6 N12 O56'
_chemical_formula_weight         4077.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           182
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c 2c'
_symmetry_space_group_name_H-M   'P 63 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-06 deposited with the CCDC.
2015-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   13.0080(2)
_cell_length_b                   13.0080(2)
_cell_length_c                   50.2913(12)
_cell_measurement_reflns_used    8427
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.4204
_cell_measurement_theta_min      3.5125
_cell_volume                     7369.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18430
_diffrn_reflns_theta_full        74.58
_diffrn_reflns_theta_max         74.58
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    14.746
_exptl_absorpt_correction_T_max  0.403
_exptl_absorpt_correction_T_min  0.076
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             4021
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1471
_exptl_crystal_size_min          0.0595
_refine_diff_density_max         4.590
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.165
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4953
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0831P)²+47.0956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1688
_reflns_number_gt                4678
_reflns_number_total             4953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc08702c2.cif
_cod_data_source_block           FJ-25
_cod_original_sg_symbol_H-M      P6322
_cod_database_code               7118458
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-y, -x, -z+1/2'
'x-y, -y, -z'
'x, x-y, -z+1/2'
'y, x, -z'
'-x+y, y, -z+1/2'
'-x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
La1 La 0.17956(4) -0.28538(4) -0.015396(11) 0.03303(16) Uani 1 1 d .
Cu1 Cu 0.3333 -0.3333 -0.2500 0.171(5) Uani 1 6 d S
Cu2 Cu 0.0000 0.0000 0.20003(6) 0.0650(9) Uani 1 3 d S
Cl1 Cl 0.0000 0.0000 0.2500 0.0247(7) Uani 1 6 d SU
Cl2 Cl -0.3333 -0.6667 -0.2500 0.180(9) Uani 1 6 d SD
C1 C 0.3560(12) -0.1393(12) -0.0657(3) 0.062(3) Uani 1 1 d .
C2 C 0.3066(19) -0.051(2) -0.1337(3) 0.101(7) Uani 1 1 d .
H2A H 0.2642 -0.0184 -0.1413 0.121 Uiso 1 1 calc R
C3 C 0.3057(17) -0.0638(16) -0.1060(3) 0.080(5) Uani 1 1 d .
H3A H 0.2620 -0.0406 -0.0955 0.096 Uiso 1 1 calc R
C4 C 0.3684(12) -0.1098(12) -0.0944(3) 0.062(3) Uani 1 1 d .
C5 C 0.4354(15) -0.1394(15) -0.1096(3) 0.078(4) Uani 1 1 d .
H5A H 0.4804 -0.1684 -0.1017 0.094 Uiso 1 1 calc R
C6 C 0.4368(18) -0.126(2) -0.1378(3) 0.098(6) Uani 1 1 d .
H6A H 0.4846 -0.1446 -0.1481 0.118 Uiso 1 1 calc R
C7 C 0.3694(15) -0.0860(17) -0.1499(3) 0.082(5) Uani 1 1 d .
C8 C 0.343(3) -0.071(3) -0.2326(4) 0.147(13) Uani 1 1 d .
H8A H 0.3245 -0.0745 -0.2515 0.176 Uiso 1 1 calc R
C9 C 0.340(9) 0.005(8) -0.2217(9) 0.19(4) Uani 0.50 1 d P
C9' C 0.257(6) -0.091(7) -0.2178(7) 0.15(3) Uani 0.50 1 d P
C10 C 0.378(4) 0.013(4) -0.1924(7) 0.086(9) Uani 0.50 1 d PU
C10' C 0.279(6) -0.072(6) -0.1911(11) 0.137(18) Uani 0.50 1 d PU
C11 C 0.3603(18) -0.082(2) -0.1788(3) 0.097(6) Uani 1 1 d U
C12 C 0.364(4) -0.167(3) -0.1941(5) 0.167(13) Uani 1 1 d U
H12A H 0.4431 -0.1519 -0.1915 0.200 Uiso 1 1 d R
C13 C 0.1200(9) -0.2964(9) 0.04323(18) 0.040(2) Uani 1 1 d .
C14 C 0.1062(11) -0.2829(11) 0.0726(2) 0.050(2) Uani 1 1 d .
C15 C 0.0144(11) -0.2708(14) 0.0820(2) 0.063(4) Uani 1 1 d .
H15A H -0.0431 -0.2742 0.0705 0.076 Uiso 1 1 calc R
C16 C 0.0078(14) -0.2530(15) 0.1097(2) 0.070(4) Uani 1 1 d .
H16A H -0.0529 -0.2418 0.1161 0.084 Uiso 1 1 calc R
C17 C 0.0877(14) -0.2522(15) 0.1269(2) 0.070(4) Uani 1 1 d .
C18 C 0.179(2) -0.264(2) 0.1170(3) 0.106(8) Uani 1 1 d .
H18A H 0.2375 -0.2589 0.1284 0.127 Uiso 1 1 calc R
C19 C 0.1852(18) -0.284(2) 0.0901(3) 0.099(7) Uani 1 1 d .
H19A H 0.2443 -0.2984 0.0840 0.119 Uiso 1 1 calc R
C20 C 0.0442(13) -0.1514(14) 0.1641(2) 0.067(4) Uani 1 1 d .
H20A H 0.0286 -0.1096 0.1512 0.081 Uiso 1 1 calc R
C21 C 0.0771(17) -0.2338(16) 0.1557(2) 0.077(5) Uani 1 1 d .
C22 C 0.098(2) -0.297(2) 0.1750(3) 0.109(8) Uani 1 1 d .
H22A H 0.1167 -0.3549 0.1704 0.131 Uiso 1 1 calc R
C23 C 0.090(3) -0.271(3) 0.2015(3) 0.143(12) Uani 1 1 d .
H23A H 0.1107 -0.3069 0.2149 0.171 Uiso 1 1 calc R
C24 C 0.053(2) -0.196(2) 0.2081(3) 0.100(7) Uani 1 1 d .
H24A H 0.0389 -0.1890 0.2259 0.120 Uiso 1 1 calc R
C49 C 0.2760(10) 0.0000 0.0000 0.037(3) Uani 1 2 d S
C50 C 0.3985(8) 0.0000 0.0000 0.031(2) Uani 1 2 d S
N1 N 0.345(2) -0.176(2) -0.2233(5) 0.151(8) Uiso 1 1 d .
N2 N 0.0341(12) -0.1298(12) 0.18990(19) 0.073(3) Uani 1 1 d .
O1 O 0.2670(8) -0.1443(8) -0.05354(18) 0.068(3) Uani 1 1 d .
O1W O 0.0000 0.0000 -0.1076(8) 0.182(16) Uiso 1 3 d S
H1WB H -0.0560 0.0082 -0.1013 0.219 Uiso 0.33 1 d PR
H1WC H 0.0502 0.0653 -0.1148 0.219 Uiso 0.33 1 d PR
O2W O -0.120(4) -0.119(4) -0.0571(7) 0.33(2) Uiso 1 1 d .
H2WC H -0.0792 -0.1363 -0.0468 0.395 Uiso 1 1 d R
H2WA H -0.1848 -0.1347 -0.0496 0.494 Uiso 1 1 d R
O2 O 0.4251(10) -0.1664(9) -0.05480(17) 0.072(3) Uani 1 1 d .
O3 O 0.0290(6) -0.3276(7) 0.02788(13) 0.0451(17) Uani 1 1 d .
O4 O 0.2153(6) -0.2815(7) 0.03492(13) 0.0472(17) Uani 1 1 d .
O6 O 0.1830(6) -0.0974(7) -0.00259(17) 0.0539(19) Uani 1 1 d .
O5 O 0.3902(6) -0.0993(6) -0.00250(15) 0.0418(15) Uani 1 1 d .
O7 O 0.3333 -0.3333 -0.0057(2) 0.037(2) Uani 1 3 d S
H7A H 0.3765 -0.2895 0.0069 0.055 Uiso 0.33 1 d PR
O8 O -0.3956(9) -0.7913(18) -0.2500 0.28(4) Uiso 0.67 2 d SPD
O9 O -0.3333 -0.6667 -0.2219(4) 0.74(14) Uiso 1 3 d SD
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O7 La1 O3 148.0(2) . 12
O7 La1 O2 78.2(3) . 3_545
O3 La1 O2 81.2(3) 12 3_545
O7 La1 O1 102.2(3) . .
O3 La1 O1 95.2(3) 12 .
O2 La1 O1 73.9(3) 3_545 .
O7 La1 O6 125.8(2) . .
O3 La1 O6 84.9(3) 12 .
O2 La1 O6 142.2(3) 3_545 .
O1 La1 O6 72.6(3) . .
O7 La1 O4 69.1(3) . .
O3 La1 O4 114.3(2) 12 .
O2 La1 O4 138.4(3) 3_545 .
O1 La1 O4 136.9(3) . .
O6 La1 O4 79.2(3) . .
O7 La1 O5 65.58(15) . 3_545
O3 La1 O5 84.0(2) 12 3_545
O2 La1 O5 67.9(3) 3_545 3_545
O1 La1 O5 141.4(3) . 3_545
O6 La1 O5 145.0(2) . 3_545
O4 La1 O5 75.4(2) . 3_545
O7 La1 O5 65.21(14) . .
O3 La1 O5 146.8(2) 12 .
O2 La1 O5 118.9(3) 3_545 .
O1 La1 O5 68.8(3) . .
O6 La1 O5 62.9(2) . .
O4 La1 O5 69.5(2) . .
O5 La1 O5 126.9(3) 3_545 .
O7 La1 O3 112.4(3) . .
O3 La1 O3 66.0(2) 12 .
O2 La1 O3 132.5(3) 3_545 .
O1 La1 O3 139.4(3) . .
O6 La1 O3 70.2(2) . .
O4 La1 O3 48.6(2) . .
O5 La1 O3 75.0(2) 3_545 .
O5 La1 O3 106.8(2) . .
O7 La1 C13 91.0(3) . .
O3 La1 C13 91.3(2) 12 .
O2 La1 C13 143.7(3) 3_545 .
O1 La1 C13 142.4(3) . .
O6 La1 C13 71.1(3) . .
O4 La1 C13 23.5(2) . .
O5 La1 C13 76.1(3) 3_545 .
O5 La1 C13 85.9(3) . .
O3 La1 C13 25.3(2) . .
O7 La1 La1 31.96(8) . 5_655
O3 La1 La1 165.02(16) 12 5_655
O2 La1 La1 85.4(2) 3_545 5_655
O1 La1 La1 74.4(2) . 5_655
O6 La1 La1 101.82(16) . 5_655
O4 La1 La1 80.29(16) . 5_655
O5 La1 La1 97.21(15) 3_545 5_655
O5 La1 La1 39.25(14) . 5_655
O3 La1 La1 128.80(14) . 5_655
C13 La1 La1 103.51(19) . 5_655
O7 La1 La1 31.96(8) . 3_545
O3 La1 La1 116.26(19) 12 3_545
O2 La1 La1 55.7(3) 3_545 3_545
O1 La1 La1 111.8(3) . 3_545
O6 La1 La1 156.98(18) . 3_545
O4 La1 La1 83.50(18) . 3_545
O5 La1 La1 39.66(15) 3_545 3_545
O5 La1 La1 96.83(14) . 3_545
O3 La1 La1 108.87(17) . 3_545
C13 La1 La1 98.1(2) . 3_545
La1 La1 La1 60.0 5_655 3_545
N1 Cu1 N1 93.3(13) 7_554 .
N1 Cu1 N1 91.4(9) 7_554 11_654
N1 Cu1 N1 84.3(13) . 11_654
N1 Cu1 N1 84.3(13) 7_554 3_545
N1 Cu1 N1 91.4(9) . 3_545
N1 Cu1 N1 173.7(13) 11_654 3_545
N1 Cu1 N1 173.7(13) 7_554 5_655
N1 Cu1 N1 91.4(9) . 5_655
N1 Cu1 N1 93.3(13) 11_654 5_655
N1 Cu1 N1 91.4(9) 3_545 5_655
N1 Cu1 N1 91.4(9) 7_554 9_544
N1 Cu1 N1 173.7(13) . 9_544
N1 Cu1 N1 91.4(9) 11_654 9_544
N1 Cu1 N1 93.3(13) 3_545 9_544
N1 Cu1 N1 84.3(13) 5_655 9_544
N2 Cu2 N2 113.8(2) 5 3
N2 Cu2 N2 113.8(2) 5 .
N2 Cu2 N2 113.8(2) 3 .
N2 Cu2 Cl1 104.6(3) 5 .
N2 Cu2 Cl1 104.6(3) 3 .
N2 Cu2 Cl1 104.6(3) . .
Cu2 Cl1 Cu2 180.0 . 7
O8 Cl2 O8 120.000(5) . 3_445
O8 Cl2 O8 120.000(5) . 5_545
O8 Cl2 O8 120.0 3_445 5_545
O8 Cl2 O9 90.000(2) . 7_444
O8 Cl2 O9 90.000(2) 3_445 7_444
O8 Cl2 O9 90.0 5_545 7_444
O8 Cl2 O9 90.000(2) . .
O8 Cl2 O9 90.000(2) 3_445 .
O8 Cl2 O9 90.0 5_545 .
O9 Cl2 O9 180.000(6) 7_444 .
O2 C1 O1 122.6(12) . .
O2 C1 C4 120.1(14) . .
O1 C1 C4 117.1(12) . .
C7 C2 C3 121.2(16) . .
C7 C2 H2A 119.4 . .
C3 C2 H2A 119.4 . .
C4 C3 C2 120.4(17) . .
C4 C3 H3A 119.8 . .
C2 C3 H3A 119.8 . .
C5 C4 C3 119.7(13) . .
C5 C4 C1 118.7(13) . .
C3 C4 C1 121.4(15) . .
C4 C5 C6 119.9(15) . .
C4 C5 H5A 120.0 . .
C6 C5 H5A 120.0 . .
C7 C6 C5 121.3(19) . .
C7 C6 H6A 119.3 . .
C5 C6 H6A 119.3 . .
C6 C7 C2 117.2(15) . .
C6 C7 C11 122.6(19) . .
C2 C7 C11 120.2(16) . .
C9 C8 C9' 59(5) . .
C9 C8 N1 133(3) . .
C9' C8 N1 93(4) . .
C9 C8 H8A 112.9 . .
C9' C8 H8A 112.9 . .
N1 C8 H8A 112.9 . .
C8 C9 C9' 65(6) . .
C8 C9 C10 111(3) . .
C9' C9 C10 91(4) . .
C8 C9 C10' 97(5) . .
C9' C9 C10' 50(3) . .
C10 C9 C10' 42(2) . .
C9 C9' C8 56(4) . .
C9 C9' C10' 89(6) . .
C8 C9' C10' 117(6) . .
C10' C10 C11 61(4) . .
C10' C10 C9 80(5) . .
C11 C10 C9 122(4) . .
C10 C10' C11 64(4) . .
C10 C10' C9' 98(5) . .
C11 C10' C9' 125(6) . .
C10 C10' C9 58(5) . .
C11 C10' C9 108(5) . .
C9' C10' C9 42(5) . .
C10' C11 C12 99(3) . .
C10' C11 C10 55(3) . .
C12 C11 C10 113(2) . .
C10' C11 C7 125(3) . .
C12 C11 C7 120(2) . .
C10 C11 C7 125(3) . .
C11 C12 N1 124(3) . .
C11 C12 H12A 102.8 . .
N1 C12 H12A 105.5 . .
O4 C13 O3 122.6(8) . .
O4 C13 C14 119.0(9) . .
O3 C13 C14 118.4(9) . .
O4 C13 La1 56.5(5) . .
O3 C13 La1 66.9(5) . .
C14 C13 La1 171.3(8) . .
C19 C14 C15 119.0(11) . .
C19 C14 C13 120.0(11) . .
C15 C14 C13 121.1(10) . .
C14 C15 C16 119.1(12) . .
C14 C15 H15A 120.4 . .
C16 C15 H15A 120.4 . .
C17 C16 C15 121.4(13) . .
C17 C16 H16A 119.3 . .
C15 C16 H16A 119.3 . .
C16 C17 C18 118.4(12) . .
C16 C17 C21 119.6(14) . .
C18 C17 C21 122.0(13) . .
C17 C18 C19 120.9(14) . .
C17 C18 H18A 119.6 . .
C19 C18 H18A 119.6 . .
C14 C19 C18 121.0(13) . .
C14 C19 H19A 119.5 . .
C18 C19 H19A 119.5 . .
N2 C20 C21 123.2(13) . .
N2 C20 H20A 118.4 . .
C21 C20 H20A 118.4 . .
C22 C21 C20 118.0(12) . .
C22 C21 C17 121.7(15) . .
C20 C21 C17 120.3(13) . .
C21 C22 C23 117.8(17) . .
C21 C22 H22A 121.1 . .
C23 C22 H22A 121.1 . .
C24 C23 C22 121.0(18) . .
C24 C23 H23A 119.5 . .
C22 C23 H23A 119.5 . .
C23 C24 N2 123.1(14) . .
C23 C24 H24A 118.5 . .
N2 C24 H24A 118.5 . .
O6 C49 O6 124.9(13) . 8
O6 C49 C50 117.5(6) . .
O6 C49 C50 117.5(6) 8 .
O5 C50 O5 129.0(10) 8 .
O5 C50 C49 115.5(5) 8 .
O5 C50 C49 115.5(5) . .
C8 N1 C12 109(2) . .
C8 N1 Cu1 126.8(18) . .
C12 N1 Cu1 124(2) . .
C20 N2 C24 116.6(14) . .
C20 N2 Cu2 120.2(10) . .
C24 N2 Cu2 123.2(9) . .
C1 O1 La1 118.0(8) . .
H1WB O1W H1WC 108.2 . .
H2WC O2W H2WA 109.8 . .
C1 O2 La1 152.5(9) . 5_655
C13 O3 La1 151.5(7) . 12
C13 O3 La1 87.8(5) . .
La1 O3 La1 110.7(2) 12 .
C13 O4 La1 100.0(6) . .
C49 O6 La1 123.6(7) . .
C50 O5 La1 136.2(6) . 5_655
C50 O5 La1 118.8(6) . .
La1 O5 La1 101.1(2) 5_655 .
La1 O7 La1 116.09(16) . 5_655
La1 O7 La1 116.09(16) . 3_545
La1 O7 La1 116.09(16) 5_655 3_545
La1 O7 H7A 109.2 . .
La1 O7 H7A 61.1 5_655 .
La1 O7 H7A 127.1 3_545 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O7 2.424(2) .
La1 O3 2.469(7) 12
La1 O2 2.499(8) 3_545
La1 O1 2.501(8) .
La1 O6 2.508(7) .
La1 O4 2.569(7) .
La1 O5 2.652(7) 3_545
La1 O5 2.675(7) .
La1 O3 2.793(7) .
La1 C13 3.034(9) .
La1 La1 4.1126(8) 5_655
La1 La1 4.1126(8) 3_545
Cu1 N1 2.39(3) 7_554
Cu1 N1 2.39(3) .
Cu1 N1 2.39(3) 11_654
Cu1 N1 2.39(3) 3_545
Cu1 N1 2.39(3) 5_655
Cu1 N1 2.39(3) 9_544
Cu2 N2 2.015(13) 5
Cu2 N2 2.015(13) 3
Cu2 N2 2.015(13) .
Cu2 Cl1 2.513(3) .
Cl1 Cu2 2.513(3) 7
Cl2 O8 1.40(2) .
Cl2 O8 1.40(2) 3_445
Cl2 O8 1.40(2) 5_545
Cl2 O9 1.41(2) 7_444
Cl2 O9 1.41(2) .
C1 O2 1.244(16) .
C1 O1 1.282(18) .
C1 C4 1.482(17) .
C2 C7 1.38(3) .
C2 C3 1.40(2) .
C2 H2A 0.9300 .
C3 C4 1.36(2) .
C3 H3A 0.9300 .
C4 C5 1.35(2) .
C5 C6 1.425(19) .
C5 H5A 0.9300 .
C6 C7 1.37(2) .
C6 H6A 0.9300 .
C7 C11 1.46(2) .
C8 C9 1.15(6) .
C8 C9' 1.26(7) .
C8 N1 1.46(4) .
C8 H8A 0.9800 .
C9 C9' 1.19(11) .
C9 C10 1.54(6) .
C9 C10' 1.79(8) .
C9' C10' 1.37(7) .
C10 C10' 1.21(7) .
C10 C11 1.33(4) .
C10' C11 1.29(6) .
C11 C12 1.37(4) .
C12 N1 1.48(3) .
C12 H12A 0.9599 .
C13 O4 1.228(12) .
C13 O3 1.297(12) .
C13 C14 1.507(13) .
C14 C19 1.361(18) .
C14 C15 1.366(16) .
C15 C16 1.421(16) .
C15 H15A 0.9300 .
C16 C17 1.35(2) .
C16 H16A 0.9300 .
C17 C18 1.36(2) .
C17 C21 1.487(16) .
C18 C19 1.385(19) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
C20 N2 1.348(15) .
C20 C21 1.40(2) .
C20 H20A 0.9300 .
C21 C22 1.38(2) .
C22 C23 1.40(2) .
C22 H22A 0.9300 .
C23 C24 1.32(3) .
C23 H23A 0.9300 .
C24 N2 1.36(2) .
C24 H24A 0.9300 .
C49 O6 1.246(9) .
C49 O6 1.246(9) 8
C49 C50 1.594(16) .
C50 O5 1.247(8) 8
C50 O5 1.247(8) .
O1W H1WB 0.8498 .
O1W H1WC 0.8501 .
O2W H2WC 0.8501 .
O2W H2WA 0.8500 .
O2 La1 2.499(8) 5_655
O3 La1 2.469(7) 12
O5 La1 2.652(7) 5_655
O7 La1 2.424(2) 5_655
O7 La1 2.424(2) 3_545
O7 H7A 0.8499 .
