#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:57:49 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179820 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/16/7011648.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_7011648
loop_
_publ_author_name
'Beer, Paul D.'
'Brindley, Giles D.'
'Danny Fox, O.'
'Grieve, Alan'
'Ogden, Mark I.'
'Szemes, Fridrich'
'Drew, Michael G. B.'
_publ_section_title
;
 Acid-amide calixarene ligands for uranyl and lanthanide ions:
 synthesis, structure, coordination and extraction studies
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3101
_journal_paper_doi               10.1039/b202442j
_journal_year                    2002
_chemical_formula_sum            'C128 H184 Cl4 La2 N2 O16'
_chemical_formula_weight         2426.39
_chemical_name_systematic
; 
? 
;
_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                114.263(10)
_cell_angle_beta                 90.246(10)
_cell_angle_gamma                110.439(10)
_cell_formula_units_Z            1
_cell_length_a                   15.717(17)
_cell_length_b                   16.040(19)
_cell_length_c                   16.265(13)
_cell_measurement_temperature    293(2)
_cell_volume                     3450(6)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8954
_diffrn_reflns_theta_max         25.83
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.442
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1276
_refine_diff_density_max         1.805
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         8954
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1206P)²+6.7490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.1993
_reflns_number_gt                7428
_reflns_number_total             8954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202442j.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1206P)^2^+6.7490P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1206P)^2^+6.7490P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011648
loop_
_symmetry_equiv_pos_as_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.43390(2) 1.05659(2) 0.42492(2) 0.04230(16) Uani 1 d . . .
C21 C 0.3413(5) 0.8799(4) 0.1298(5) 0.0528(16) Uani 1 d . . .
C22 C 0.2628(7) 0.8361(5) 0.0648(6) 0.071(2) Uani 1 d . . .
H22 H 0.2639 0.8558 0.0183 0.085 Uiso 1 calc R . .
C23 C 0.1824(6) 0.7643(5) 0.0656(6) 0.070(2) Uani 1 d . . .
C24 C 0.1821(6) 0.7363(5) 0.1366(5) 0.0626(19) Uani 1 d . . .
H24 H 0.1291 0.6877 0.1382 0.075 Uiso 1 calc R . .
C25 C 0.2595(5) 0.7794(4) 0.2056(5) 0.0509(16) Uani 1 d . . .
C26 C 0.3376(5) 0.8491(4) 0.1996(4) 0.0459(14) Uani 1 d . . .
C27 C 0.2510(5) 0.7504(4) 0.2845(5) 0.0513(16) Uani 1 d . . .
H27A H 0.2317 0.6792 0.2604 0.062 Uiso 1 calc R . .
H27B H 0.3105 0.7814 0.3239 0.062 Uiso 1 calc R . .
C31 C 0.1817(5) 0.7827(4) 0.3394(5) 0.0492(15) Uani 1 d . . .
C32 C 0.0907(5) 0.7171(4) 0.3282(5) 0.0552(18) Uani 1 d . . .
H32 H 0.0738 0.6503 0.2885 0.066 Uiso 1 calc R . .
C33 C 0.0251(5) 0.7476(5) 0.3738(6) 0.0592(19) Uani 1 d . . .
C34 C 0.0526(5) 0.8481(4) 0.4315(6) 0.0538(17) Uani 1 d . . .
H34 H 0.0095 0.8704 0.4624 0.065 Uiso 1 calc R . .
C35 C 0.1405(5) 0.9163(4) 0.4451(5) 0.0456(14) Uani 1 d . . .
C36 C 0.2074(5) 0.8838(4) 0.3992(5) 0.0445(14) Uani 1 d . . .
C37 C 0.1668(5) 1.0269(4) 0.4992(5) 0.0476(15) Uani 1 d . . .
H37A H 0.2269 1.0564 0.5372 0.057 Uiso 1 calc R . .
H37B H 0.1223 1.0393 0.5389 0.057 Uiso 1 calc R . .
C41 C 0.1692(5) 1.0735(4) 0.4343(5) 0.0446(14) Uani 1 d . . .
C42 C 0.0896(5) 1.0446(4) 0.3749(5) 0.0516(16) Uani 1 d . . .
H42 H 0.0350 0.9997 0.3787 0.062 Uiso 1 calc R . .
C43 C 0.0876(5) 1.0798(5) 0.3098(6) 0.0594(18) Uani 1 d . . .
C44 C 0.1697(5) 1.1457(5) 0.3052(5) 0.0548(16) Uani 1 d . . .
H44 H 0.1697 1.1706 0.2627 0.066 Uiso 1 calc R . .
C45 C 0.2522(5) 1.1766(4) 0.3610(5) 0.0483(15) Uani 1 d . . .
C46 C 0.2497(4) 1.1397(4) 0.4263(5) 0.0446(14) Uani 1 d . . .
C47 C 0.3414(5) 1.2426(4) 0.3471(4) 0.0470(15) Uani 1 d . . .
H47A H 0.3915 1.2605 0.3939 0.056 Uiso 1 calc R . .
H47B H 0.3360 1.3030 0.3524 0.056 Uiso 1 calc R . .
C11 C 0.3624(5) 1.1873(5) 0.2509(5) 0.0537(16) Uani 1 d . . .
C12 C 0.3450(5) 1.2075(5) 0.1793(6) 0.0591(18) Uani 1 d . . .
H12 H 0.3252 1.2588 0.1903 0.071 Uiso 1 calc R . .
C13 C 0.3564(6) 1.1529(6) 0.0907(6) 0.065(2) Uani 1 d . . .
C14 C 0.3844(6) 1.0763(6) 0.0776(6) 0.0630(19) Uani 1 d . . .
H14 H 0.3920 1.0383 0.0191 0.076 Uiso 1 calc R . .
C15 C 0.4016(6) 1.0539(5) 0.1485(5) 0.0568(17) Uani 1 d . . .
C16 C 0.3929(5) 1.1105(4) 0.2390(5) 0.0515(16) Uani 1 d . . .
C17 C 0.4241(6) 0.9627(5) 0.1298(6) 0.0598(18) Uani 1 d . . .
H17A H 0.4439 0.9410 0.0709 0.072 Uiso 1 calc R . .
H17B H 0.4742 0.9802 0.1764 0.072 Uiso 1 calc R . .
C200 C 0.0979(9) 0.7156(8) -0.0062(11) 0.119(5) Uani 1 d . . .
C203 C 0.0092(15) 0.698(3) 0.032(2) 0.31(2) Uani 1 d . . .
H20A H 0.0043 0.6544 0.0605 0.375 Uiso 1 calc R . .
H20B H -0.0424 0.6678 -0.0161 0.375 Uiso 1 calc R . .
H20C H 0.0095 0.7597 0.0774 0.375 Uiso 1 calc R . .
C201 C 0.090(2) 0.6209(17) -0.0695(18) 0.274(19) Uani 1 d . . .
H20D H 0.0719 0.5773 -0.0408 0.329 Uiso 1 d . . .
H20E H 0.1467 0.6239 -0.0898 0.329 Uiso 1 d . . .
H20F H 0.0424 0.5976 -0.1207 0.329 Uiso 1 d . . .
C202 C 0.0844(17) 0.7858(16) -0.036(2) 0.256(18) Uani 1 d . . .
H20G H 0.0257 0.7897 -0.0243 0.308 Uiso 1 calc R . .
H20H H 0.0862 0.7636 -0.1000 0.308 Uiso 1 calc R . .
H20I H 0.1325 0.8501 -0.0021 0.308 Uiso 1 calc R . .
C300 C -0.0757(6) 0.6757(6) 0.3595(7) 0.081(3) Uani 1 d . . .
C302 C -0.1393(9) 0.7127(11) 0.337(2) 0.210(14) Uani 1 d . . .
H30A H -0.1324 0.7745 0.3878 0.252 Uiso 1 calc R . .
H30B H -0.2011 0.6656 0.3260 0.252 Uiso 1 calc R . .
H30C H -0.1267 0.7228 0.2838 0.252 Uiso 1 calc R . .
C301 C -0.0941(9) 0.5760(8) 0.2868(15) 0.189(11) Uani 1 d . . .
H30D H -0.1588 0.5362 0.2748 0.227 Uiso 1 calc R . .
H30E H -0.0598 0.5461 0.3060 0.227 Uiso 1 calc R . .
H30F H -0.0758 0.5806 0.2321 0.227 Uiso 1 calc R . .
C303 C -0.0967(15) 0.6772(14) 0.4468(14) 0.212(13) Uani 1 d . . .
H30G H -0.1621 0.6459 0.4419 0.255 Uiso 1 calc R . .
H30H H -0.0753 0.7446 0.4930 0.255 Uiso 1 calc R . .
H30I H -0.0664 0.6422 0.4633 0.255 Uiso 1 calc R . .
C400 C -0.0013(6) 1.0438(8) 0.2434(8) 0.086(3) Uani 1 d . . .
C403 C 0.0171(12) 1.027(3) 0.1520(11) 0.32(3) Uani 1 d . . .
H40A H 0.0314 0.9686 0.1253 0.382 Uiso 1 calc R . .
H40B H 0.0684 1.0829 0.1549 0.382 Uiso 1 calc R . .
H40C H -0.0364 1.0173 0.1150 0.382 Uiso 1 calc R . .
C401 C -0.0700(14) 0.9540(19) 0.238(2) 0.29(2) Uani 1 d . . .
H40D H -0.0492 0.9007 0.2104 0.347 Uiso 1 calc R . .
H40E H -0.1264 0.9389 0.2018 0.347 Uiso 1 calc R . .
H40F H -0.0804 0.9624 0.2987 0.347 Uiso 1 calc R . .
C402 C -0.0351(16) 1.1275(19) 0.2729(19) 0.234(14) Uani 1 d . . .
H40G H -0.0335 1.1488 0.2256 0.281 Uiso 1 calc R . .
H40H H 0.0039 1.1818 0.3281 0.281 Uiso 1 calc R . .
H40I H -0.0972 1.1049 0.2837 0.281 Uiso 1 calc R . .
C100 C 0.3388(8) 1.1763(7) 0.0118(8) 0.087(3) Uani 1 d . . .
C101 C 0.3078(19) 1.0880(13) -0.0818(12) 0.193(10) Uani 1 d . . .
H10A H 0.2516 1.0383 -0.0819 0.232 Uiso 1 calc R . .
H10B H 0.3547 1.0611 -0.0953 0.232 Uiso 1 calc R . .
H10C H 0.2975 1.1086 -0.1272 0.232 Uiso 1 calc R . .
C102 C 0.260(2) 1.211(2) 0.0180(14) 0.30(2) Uani 1 d . . .
H10D H 0.2058 1.1632 0.0233 0.358 Uiso 1 calc R . .
H10E H 0.2482 1.2181 -0.0362 0.358 Uiso 1 calc R . .
H10F H 0.2762 1.2736 0.0707 0.358 Uiso 1 calc R . .
C103 C 0.4227(14) 1.246(2) 0.0042(19) 0.266(18) Uani 1 d . . .
H10G H 0.4382 1.3096 0.0551 0.319 Uiso 1 calc R . .
H10H H 0.4139 1.2507 -0.0518 0.319 Uiso 1 calc R . .
H10I H 0.4718 1.2232 0.0043 0.319 Uiso 1 calc R . .
O250 O 0.4146(3) 0.8960(3) 0.2698(3) 0.0477(10) Uani 1 d . . .
C251 C 0.4770(6) 0.8464(5) 0.2586(5) 0.0591(18) Uani 1 d . . .
H25A H 0.5183 0.8616 0.2180 0.071 Uiso 1 calc R . .
H25B H 0.4425 0.7753 0.2310 0.071 Uiso 1 calc R . .
C252 C 0.5325(5) 0.8792(5) 0.3503(5) 0.0520(16) Uani 1 d . . .
O254 O 0.5958(4) 0.8516(4) 0.3496(4) 0.0703(14) Uani 1 d . . .
O253 O 0.5086(4) 0.9329(4) 0.4206(3) 0.0600(12) Uani 1 d . . .
O350 O 0.2927(3) 0.9472(3) 0.4129(4) 0.0540(12) Uani 1 d . . .
O450 O 0.3326(3) 1.1664(3) 0.4802(3) 0.0461(10) Uani 1 d . . .
C451 C 0.3617(5) 1.2604(4) 0.5612(5) 0.0516(16) Uani 1 d . . .
H45A H 0.3314 1.2523 0.6108 0.062 Uiso 1 calc R . .
H45B H 0.3467 1.3081 0.5485 0.062 Uiso 1 calc R . .
C452 C 0.4646(5) 1.2947(4) 0.5864(5) 0.0469(15) Uani 1 d . . .
O453 O 0.5071(3) 1.2462(3) 0.5372(4) 0.0579(12) Uani 1 d . . .
N454 N 0.5069(4) 1.3772(4) 0.6626(5) 0.0646(18) Uani 1 d D . .
C500 C 0.4586(6) 1.4347(6) 0.7202(6) 0.085(3) Uani 1 d D . .
H50A H 0.4043 1.4246 0.6828 0.102 Uiso 1 calc R . .
H50B H 0.4982 1.5045 0.7456 0.102 Uiso 1 calc R . .
C501 C 0.4285(8) 1.4079(8) 0.7995(7) 0.101(3) Uani 1 d D . .
H50C H 0.3883 1.3384 0.7751 0.121 Uiso 1 calc R . .
H50D H 0.4822 1.4192 0.8385 0.121 Uiso 1 calc R . .
C502 C 0.3778(10) 1.4724(9) 0.8548(8) 0.121(4) Uani 1 d D . .
H50E H 0.4185 1.5414 0.8766 0.145 Uiso 1 calc R . .
H50F H 0.3249 1.4604 0.8143 0.145 Uiso 1 calc R . .
C503 C 0.3459(18) 1.4562(15) 0.9336(12) 0.191(10) Uani 1 d D . .
H50G H 0.3970 1.4622 0.9722 0.230 Uiso 1 calc R . .
H50H H 0.2992 1.3898 0.9125 0.230 Uiso 1 calc R . .
C504 C 0.304(3) 1.535(2) 0.991(2) 0.260(17) Uani 1 d D . .
H50I H 0.3545 1.5970 1.0288 0.312 Uiso 1 calc R . .
H50J H 0.2706 1.5459 0.9488 0.312 Uiso 1 calc R . .
C505 C 0.243(2) 1.503(2) 1.049(2) 0.32(2) Uani 1 d D . .
H50K H 0.2007 1.4354 1.0138 0.383 Uiso 1 calc R . .
H50L H 0.2084 1.5446 1.0708 0.383 Uiso 1 calc R . .
H50M H 0.2784 1.5078 1.0998 0.383 Uiso 1 calc R . .
C600 C 0.6054(5) 1.4084(6) 0.6936(7) 0.078(3) Uani 1 d D . .
H60A H 0.6210 1.3504 0.6697 0.094 Uiso 1 calc R A 1
H60B H 0.6168 1.4360 0.7599 0.094 Uiso 1 calc R A 1
C601 C 0.6682(6) 1.4836(10) 0.6655(13) 0.153(8) Uani 0.396(16) d PD B 1
H60C H 0.6435 1.5332 0.6719 0.184 Uiso 0.396(16) calc PR B 1
H60D H 0.6756 1.4518 0.6024 0.184 Uiso 0.396(16) calc PR B 1
C602 C 0.7636(12) 1.533(2) 0.732(2) 0.111(5) Uiso 0.396(16) d PD B 1
H60E H 0.7537 1.5595 0.7950 0.133 Uiso 0.396(16) calc PR B 1
H60F H 0.7876 1.4821 0.7236 0.133 Uiso 0.396(16) calc PR B 1
C603 C 0.8334(16) 1.614(2) 0.716(3) 0.135(7) Uiso 0.396(16) d PD B 1
H60G H 0.8485 1.6759 0.7708 0.162 Uiso 0.396(16) calc PR B 1
H60H H 0.8063 1.6195 0.6664 0.162 Uiso 0.396(16) calc PR B 1
C604 C 0.923(2) 1.597(4) 0.694(4) 0.220(14) Uiso 0.396(16) d PD B 1
H60I H 0.9431 1.5753 0.7352 0.264 Uiso 0.396(16) calc PR B 1
H60J H 0.9715 1.6587 0.7017 0.264 Uiso 0.396(16) calc PR B 1
C605 C 0.906(6) 1.517(6) 0.593(5) 0.30(3) Uiso 0.396(16) d PD B 1
H60K H 0.9619 1.5071 0.5792 0.364 Uiso 0.396(16) calc PR B 1
H60L H 0.8868 1.5394 0.5524 0.364 Uiso 0.396(16) calc PR B 1
H60M H 0.8588 1.4562 0.5858 0.364 Uiso 0.396(16) calc PR B 1
C701 C 0.6682(6) 1.4836(10) 0.6655(13) 0.153(8) Uani 0.604(16) d PD B 2
H70A H 0.6573 1.5443 0.6952 0.184 Uiso 0.604(16) calc PR B 2
H70B H 0.6516 1.4592 0.6000 0.184 Uiso 0.604(16) calc PR B 2
C702 C 0.7707(9) 1.5083(15) 0.6879(17) 0.111(5) Uiso 0.604(16) d PD B 2
H70E H 0.7904 1.5508 0.7531 0.133 Uiso 0.604(16) calc PR B 2
H70F H 0.7781 1.4471 0.6763 0.133 Uiso 0.604(16) calc PR B 2
C703 C 0.8371(12) 1.5579(19) 0.6387(19) 0.135(7) Uiso 0.604(16) d PD B 2
H70G H 0.8339 1.6212 0.6513 0.162 Uiso 0.604(16) calc PR B 2
H70H H 0.8204 1.5166 0.5731 0.162 Uiso 0.604(16) calc PR B 2
C704 C 0.9371(14) 1.574(4) 0.673(3) 0.220(14) Uiso 0.604(16) d PD B 2
H70I H 0.9558 1.6222 0.7368 0.264 Uiso 0.604(16) calc PR B 2
H70J H 0.9367 1.5118 0.6700 0.264 Uiso 0.604(16) calc PR B 2
C705 C 1.008(2) 1.608(4) 0.619(4) 0.30(3) Uiso 0.604(16) d PD B 2
H70K H 1.0089 1.6696 0.6218 0.364 Uiso 0.604(16) calc PR B 2
H70L H 0.9914 1.5591 0.5562 0.364 Uiso 0.604(16) calc PR B 2
H70M H 1.0675 1.6176 0.6442 0.364 Uiso 0.604(16) calc PR B 2
O150 O 0.4121(4) 1.0941(3) 0.3079(3) 0.0581(12) Uani 1 d . C 2
O70 O 0.5968(5) 1.1187(5) 0.3849(6) 0.104(3) Uani 1 d . C 2
C71 C 0.6860(7) 1.1454(9) 0.4277(9) 0.093(3) Uani 1 d . C 2
H71 H 0.6802 1.1197 0.4735 0.112 Uiso 1 calc R C 2
C72 C 0.7359(10) 1.2536(10) 0.4761(11) 0.130(5) Uani 1 d . C 2
H72A H 0.7205 1.2779 0.5362 0.156 Uiso 1 calc R C 2
H72B H 0.7188 1.2841 0.4425 0.156 Uiso 1 calc R C 2
H72C H 0.8011 1.2692 0.4811 0.156 Uiso 1 calc R C 2
C73 C 0.7359(12) 1.0963(14) 0.3595(17) 0.166(8) Uani 1 d . C 2
H73A H 0.7462 1.1232 0.3157 0.199 Uiso 1 calc R C 2
H73B H 0.6997 1.0264 0.3284 0.199 Uiso 1 calc R C 2
H73C H 0.7940 1.1074 0.3899 0.199 Uiso 1 calc R C 2
C50 C 0.4350(14) 1.5862(15) 0.582(2) 0.132(9) Uiso 0.50 d PD D 2
H50K' H 0.4614 1.6157 0.6459 0.159 Uiso 0.50 calc PR D 2
H50L' H 0.4402 1.6386 0.5643 0.159 Uiso 0.50 calc PR D 2
Cl51 Cl 0.4907(9) 1.5109(9) 0.5133(9) 0.140(3) Uiso 0.50 d PD . 2
Cl52 Cl 0.3197(8) 1.5054(8) 0.5606(9) 0.178(4) Uiso 0.50 d PD D 2
C60 C 0.661(3) 1.216(3) 0.195(3) 0.186(16) Uiso 0.50 d PD E 2
H60K' H 0.7269 1.2360 0.2103 0.223 Uiso 0.50 calc PR E 2
H60L' H 0.6356 1.1507 0.1432 0.223 Uiso 0.50 calc PR E 2
Cl61 Cl 0.6044(19) 1.2188(16) 0.2921(17) 0.328(11) Uiso 0.50 d PD E 2
Cl62 Cl 0.634(2) 1.304(2) 0.173(2) 0.394(15) Uiso 0.50 d PD E 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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O350 La1 O150 101.4(2) . . ?
O350 La1 O253 92.5(2) . 2_676 ?
O150 La1 O253 163.37(18) . 2_676 ?
O350 La1 O70 156.8(2) . . ?
O150 La1 O70 75.3(3) . . ?
O253 La1 O70 95.4(3) 2_676 . ?
O350 La1 O253 91.3(2) . . ?
O150 La1 O253 125.69(17) . . ?
O253 La1 O253 62.24(17) 2_676 . ?
O70 La1 O253 73.4(2) . . ?
O350 La1 O453 127.76(16) . . ?
O150 La1 O453 89.79(19) . . ?
O253 La1 O453 74.39(18) 2_676 . ?
O70 La1 O453 75.4(2) . . ?
O253 La1 O453 122.60(18) . . ?
O350 La1 O450 75.95(17) . . ?
O150 La1 O450 74.89(17) . . ?
O253 La1 O450 100.12(14) 2_676 . ?
O70 La1 O450 123.7(2) . . ?
O253 La1 O450 158.19(17) . . ?
O453 La1 O450 57.95(15) . . ?
O350 La1 O250 76.04(16) . . ?
O150 La1 O250 73.69(17) . . ?
O253 La1 O250 119.05(15) 2_676 . ?
O70 La1 O250 81.1(2) . . ?
O253 La1 O250 58.54(16) . . ?
O453 La1 O250 154.10(16) . . ?
O450 La1 O250 132.20(14) . . ?
C22 C21 C26 117.3(7) . . ?
C22 C21 C17 120.8(7) . . ?
C26 C21 C17 121.7(7) . . ?
C21 C22 C23 123.1(8) . . ?
C22 C23 C24 117.4(7) . . ?
C22 C23 C200 122.8(11) . . ?
C24 C23 C200 119.7(10) . . ?
C23 C24 C25 122.0(8) . . ?
C26 C25 C24 117.4(7) . . ?
C26 C25 C27 123.9(7) . . ?
C24 C25 C27 118.6(7) . . ?
C25 C26 C21 122.7(7) . . ?
C25 C26 O250 118.3(6) . . ?
C21 C26 O250 118.8(6) . . ?
C31 C27 C25 110.5(6) . . ?
C32 C31 C36 118.9(6) . . ?
C32 C31 C27 122.5(6) . . ?
C36 C31 C27 118.5(6) . . ?
C33 C32 C31 122.7(6) . . ?
C32 C33 C34 116.9(6) . . ?
C32 C33 C300 122.6(6) . . ?
C34 C33 C300 120.5(7) . . ?
C35 C34 C33 123.4(7) . . ?
C34 C35 C36 119.2(5) . . ?
C34 C35 C37 122.9(6) . . ?
C36 C35 C37 117.6(5) . . ?
O350 C36 C31 120.6(6) . . ?
O350 C36 C35 120.4(5) . . ?
C31 C36 C35 119.0(6) . . ?
C35 C37 C41 109.9(5) . . ?
C46 C41 C42 117.1(6) . . ?
C46 C41 C37 122.9(6) . . ?
C42 C41 C37 119.9(6) . . ?
C41 C42 C43 123.1(6) . . ?
C44 C43 C42 117.1(7) . . ?
C44 C43 C400 121.2(8) . . ?
C42 C43 C400 121.6(8) . . ?
C43 C44 C45 123.1(7) . . ?
C44 C45 C46 117.3(6) . . ?
C44 C45 C47 120.3(7) . . ?
C46 C45 C47 122.3(6) . . ?
C41 C46 O450 119.5(6) . . ?
C41 C46 C45 122.2(6) . . ?
O450 C46 C45 118.1(6) . . ?
C45 C47 C11 109.8(5) . . ?
C12 C11 C16 122.1(7) . . ?
C12 C11 C47 121.0(6) . . ?
C16 C11 C47 116.7(6) . . ?
C11 C12 C13 121.7(7) . . ?
C14 C13 C12 116.9(7) . . ?
C14 C13 C100 121.3(8) . . ?
C12 C13 C100 121.7(8) . . ?
C13 C14 C15 122.5(8) . . ?
C14 C15 C16 121.1(7) . . ?
C14 C15 C17 121.0(7) . . ?
C16 C15 C17 117.7(7) . . ?
O150 C16 C15 122.8(6) . . ?
O150 C16 C11 121.6(6) . . ?
C15 C16 C11 115.6(7) . . ?
C21 C17 C15 110.8(7) . . ?
C201 C200 C202 122(2) . . ?
C201 C200 C23 111.0(12) . . ?
C202 C200 C23 111.6(12) . . ?
C201 C200 C203 104(2) . . ?
C202 C200 C203 94(2) . . ?
C23 C200 C203 113.0(16) . . ?
C302 C300 C303 101.8(16) . . ?
C302 C300 C301 109.0(14) . . ?
C303 C300 C301 113.7(13) . . ?
C302 C300 C33 110.9(10) . . ?
C303 C300 C33 108.9(10) . . ?
C301 C300 C33 112.1(8) . . ?
C401 C400 C403 108.1(19) . . ?
C401 C400 C402 112(2) . . ?
C403 C400 C402 105(2) . . ?
C401 C400 C43 112.6(11) . . ?
C403 C400 C43 111.2(11) . . ?
C402 C400 C43 107.7(11) . . ?
C103 C100 C102 112.0(18) . . ?
C103 C100 C101 104.8(19) . . ?
C102 C100 C101 101.5(16) . . ?
C103 C100 C13 110.2(10) . . ?
C102 C100 C13 113.2(11) . . ?
C101 C100 C13 114.6(10) . . ?
C26 O250 C251 116.0(5) . . ?
C26 O250 La1 122.2(3) . . ?
C251 O250 La1 121.4(4) . . ?
O250 C251 C252 110.2(5) . . ?
O254 C252 O253 126.4(7) . . ?
O254 C252 C251 117.0(6) . . ?
O253 C252 C251 116.6(6) . . ?
C252 O253 La1 116.4(4) . 2_676 ?
C252 O253 La1 124.8(5) . . ?
La1 O253 La1 117.76(17) 2_676 . ?
C36 O350 La1 174.7(5) . . ?
C46 O450 C451 115.2(5) . . ?
C46 O450 La1 120.5(3) . . ?
C451 O450 La1 124.1(4) . . ?
O450 C451 C452 106.2(5) . . ?
O453 C452 N454 122.1(6) . . ?
O453 C452 C451 120.4(5) . . ?
N454 C452 C451 117.5(6) . . ?
C452 O453 La1 125.1(4) . . ?
C452 N454 C500 122.7(6) . . ?
C452 N454 C600 119.1(6) . . ?
C500 N454 C600 118.0(6) . . ?
N454 C500 C501 113.4(8) . . ?
C502 C501 C500 108.7(9) . . ?
C503 C502 C501 115.1(11) . . ?
C502 C503 C504 109.9(14) . . ?
C505 C504 C503 112.6(17) . . ?
N454 C600 C701 114.7(8) . . ?
N454 C600 C601 114.7(8) . . ?
C600 C601 C602 105.6(12) . . ?
C603 C602 C601 112.6(18) . . ?
C602 C603 C604 114(2) . . ?
C603 C604 C605 110(2) . . ?
C600 C701 C702 115.4(11) . . ?
C703 C702 C701 119.2(16) . . ?
C702 C703 C704 108.8(16) . . ?
C705 C704 C703 114(2) . . ?
C16 O150 La1 175.5(5) . . ?
C71 O70 La1 133.9(8) . . ?
O70 C71 C72 112.3(10) . . ?
O70 C71 C73 109.2(13) . . ?
C72 C71 C73 112.6(11) . . ?
Cl52 C50 Cl51 104.6(11) . . ?
Cl62 C60 Cl61 100.5(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O350 2.245(5) . ?
La1 O150 2.276(5) . ?
La1 O253 2.586(6) 2_676 ?
La1 O70 2.595(7) . ?
La1 O253 2.613(5) . ?
La1 O453 2.623(5) . ?
La1 O450 2.667(5) . ?
La1 O250 2.683(5) . ?
C21 C22 1.382(11) . ?
C21 C26 1.406(10) . ?
C21 C17 1.500(10) . ?
C22 C23 1.386(13) . ?
C23 C24 1.401(13) . ?
C23 C200 1.500(15) . ?
C24 C25 1.408(11) . ?
C25 C26 1.378(10) . ?
C25 C27 1.526(10) . ?
C26 O250 1.407(8) . ?
C27 C31 1.508(10) . ?
C31 C32 1.406(10) . ?
C31 C36 1.407(8) . ?
C32 C33 1.382(11) . ?
C33 C34 1.390(9) . ?
C33 C300 1.547(10) . ?
C34 C35 1.377(10) . ?
C35 C36 1.417(9) . ?
C35 C37 1.514(8) . ?
C36 O350 1.318(8) . ?
C37 C41 1.517(9) . ?
C41 C46 1.387(9) . ?
C41 C42 1.391(10) . ?
C42 C43 1.393(11) . ?
C43 C44 1.379(11) . ?
C43 C400 1.537(13) . ?
C44 C45 1.386(10) . ?
C45 C46 1.407(10) . ?
C45 C47 1.516(9) . ?
C46 O450 1.393(8) . ?
C47 C11 1.553(10) . ?
C11 C12 1.380(11) . ?
C11 C16 1.415(10) . ?
C12 C13 1.397(12) . ?
C13 C14 1.382(12) . ?
C13 C100 1.527(13) . ?
C14 C15 1.392(11) . ?
C15 C16 1.414(10) . ?
C15 C17 1.534(10) . ?
C16 O150 1.308(9) . ?
C200 C201 1.40(2) . ?
C200 C202 1.47(3) . ?
C200 C203 1.52(3) . ?
C300 C302 1.44(2) . ?
C300 C303 1.45(2) . ?
C300 C301 1.470(14) . ?
C400 C401 1.435(19) . ?
C400 C403 1.45(2) . ?
C400 C402 1.51(2) . ?
C100 C103 1.443(18) . ?
C100 C102 1.51(2) . ?
C100 C101 1.52(2) . ?
O250 C251 1.433(8) . ?
C251 C252 1.512(12) . ?
C252 O254 1.220(9) . ?
C252 O253 1.269(8) . ?
O253 La1 2.586(6) 2_676 ?
O450 C451 1.448(7) . ?
C451 C452 1.508(9) . ?
C452 O453 1.245(8) . ?
C452 N454 1.326(9) . ?
N454 C500 1.445(9) . ?
N454 C600 1.465(9) . ?
C500 C501 1.547(13) . ?
C501 C502 1.528(12) . ?
C502 C503 1.467(15) . ?
C503 C504 1.577(17) . ?
C504 C505 1.470(18) . ?
C600 C701 1.505(12) . ?
C600 C601 1.505(12) . ?
C601 C602 1.583(18) . ?
C602 C603 1.496(19) . ?
C603 C604 1.54(2) . ?
C604 C605 1.56(2) . ?
C701 C702 1.522(15) . ?
C702 C703 1.520(17) . ?
C703 C704 1.565(19) . ?
C704 C705 1.52(2) . ?
O70 C71 1.400(14) . ?
C71 C72 1.472(16) . ?
C71 C73 1.48(2) . ?
C50 Cl52 1.753(17) . ?
C50 Cl51 1.762(17) . ?
C60 Cl62 1.777(19) . ?
C60 Cl61 1.808(19) . ?
