#------------------------------------------------------------------------------
#$Date: 2019-11-24 06:45:35 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236999 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/77/4087778.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_4087778
loop_
_publ_author_name
'Schädle, Dorothea'
'Schädle, Christoph'
'Schneider, David'
'Maichle-Mössmer, Cäcilia'
'Anwander, Reiner'
_publ_section_title
;
 Versatile Ln2(μ-NR)2-Imide Platforms for Ligand Exchange and Isoprene
 Polymerization
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4994
_journal_paper_doi               10.1021/acs.organomet.5b00589
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C65 H116 Al2 La2 N6 O4'
_chemical_formula_weight         1377.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 112.990(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.7763(7)
_cell_length_b                   12.4858(4)
_cell_length_c                   26.1901(8)
_cell_measurement_reflns_used    9707
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.422
_cell_volume                     6856.4(4)
_computing_cell_refinement       'APEX2 v2014.1-1 (Bruker AXS)'
_computing_data_collection       'COSMO v1.61'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            188531
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         4.531
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.6749
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       plate
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.088
_refine_diff_density_max         1.993
_refine_diff_density_min         -2.776
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         15037
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0050P)²+46.0027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1042
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13229
_reflns_number_total             15037
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om5b00589_si_002.cif
_cod_data_source_block           Compound_8-La
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4087778
_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_min   0.655
_shelx_estimated_absorpt_t_max   0.894
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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
C1 C 1.1674(2) 0.6837(4) 0.81690(19) 0.0183(9) Uani 1 1 d . . . . .
H1A H 1.1454 0.7420 0.8272 0.028 Uiso 1 1 calc R U . . .
H1B H 1.1438 0.6167 0.8138 0.028 Uiso 1 1 calc R U . . .
H1C H 1.1699 0.7001 0.7812 0.028 Uiso 1 1 calc R U . . .
C2 C 1.3136(3) 0.6376(5) 0.8348(2) 0.0320(13) Uani 1 1 d . . . . .
H2A H 1.3090 0.6956 0.8083 0.048 Uiso 1 1 calc R U . . .
H2B H 1.3009 0.5696 0.8148 0.048 Uiso 1 1 calc R U . . .
H2C H 1.3582 0.6331 0.8610 0.048 Uiso 1 1 calc R U . . .
C3 C 1.2873(2) 0.8041(5) 0.9184(2) 0.0276(12) Uani 1 1 d . . . . .
H3A H 1.2585 0.8236 0.9366 0.041 Uiso 1 1 calc R U . . .
H3B H 1.2873 0.8610 0.8926 0.041 Uiso 1 1 calc R U . . .
H3C H 1.3306 0.7947 0.9465 0.041 Uiso 1 1 calc R U . . .
C4 C 1.2572(3) 0.5487(5) 0.9278(2) 0.0396(15) Uani 1 1 d . . . . .
H4A H 1.2979 0.5478 0.9600 0.059 Uiso 1 1 calc R U . . .
H4B H 1.2510 0.4801 0.9082 0.059 Uiso 1 1 calc R U . . .
H4C H 1.2223 0.5603 0.9403 0.059 Uiso 1 1 calc R U . . .
C5 C 0.7132(2) 0.5667(4) 0.5798(2) 0.0213(10) Uani 1 1 d . . . . .
H5A H 0.6686 0.5744 0.5538 0.032 Uiso 1 1 calc R U . . .
H5B H 0.7169 0.5054 0.6043 0.032 Uiso 1 1 calc R U . . .
H5C H 0.7402 0.5549 0.5590 0.032 Uiso 1 1 calc R U . . .
C6 C 0.8291(2) 0.6798(4) 0.68896(18) 0.0157(9) Uani 1 1 d . . . . .
H6A H 0.8518 0.6213 0.6796 0.024 Uiso 1 1 calc R U . . .
H6B H 0.8235 0.6622 0.7232 0.024 Uiso 1 1 calc R U . . .
H6C H 0.8540 0.7460 0.6943 0.024 Uiso 1 1 calc R U . . .
C7 C 0.7446(2) 0.8254(4) 0.57874(19) 0.0210(10) Uani 1 1 d . . . . .
H7A H 0.7025 0.8362 0.5491 0.032 Uiso 1 1 calc R U . . .
H7B H 0.7759 0.8110 0.5624 0.032 Uiso 1 1 calc R U . . .
H7C H 0.7571 0.8899 0.6018 0.032 Uiso 1 1 calc R U . . .
C8 C 0.6774(2) 0.7256(4) 0.6597(2) 0.0232(10) Uani 1 1 d . . . . .
H8A H 0.6863 0.7942 0.6793 0.035 Uiso 1 1 calc R U . . .
H8B H 0.6804 0.6677 0.6858 0.035 Uiso 1 1 calc R U . . .
H8C H 0.6344 0.7269 0.6305 0.035 Uiso 1 1 calc R U . . .
C11 C 1.0203(2) 0.5392(4) 0.68304(19) 0.0160(9) Uani 1 1 d . . . . .
C12 C 1.0703(2) 0.4597(4) 0.6968(2) 0.0208(10) Uani 1 1 d . . . . .
C13 C 1.0896(3) 0.4201(5) 0.6562(2) 0.0301(13) Uani 1 1 d . . . . .
H13 H 1.1219 0.3667 0.6662 0.036 Uiso 1 1 calc R U . . .
C14 C 1.0637(3) 0.4553(5) 0.6017(2) 0.0372(15) Uani 1 1 d . . . . .
H14 H 1.0788 0.4288 0.5751 0.045 Uiso 1 1 calc R U . . .
C15 C 1.0153(3) 0.5299(5) 0.5874(2) 0.0326(13) Uani 1 1 d . . . . .
H15 H 0.9964 0.5533 0.5499 0.039 Uiso 1 1 calc R U . . .
C16 C 0.9929(2) 0.5727(4) 0.6258(2) 0.0215(10) Uani 1 1 d . . . . .
C17 C 1.0996(2) 0.4133(4) 0.75475(19) 0.0194(10) Uani 1 1 d . . . . .
H17 H 1.0875 0.4606 0.7799 0.023 Uiso 1 1 calc R U . . .
C18 C 1.1727(2) 0.4077(5) 0.7774(2) 0.0284(12) Uani 1 1 d . . . . .
H18A H 1.1857 0.3561 0.7556 0.043 Uiso 1 1 calc R U . . .
H18B H 1.1893 0.3849 0.8163 0.043 Uiso 1 1 calc R U . . .
H18C H 1.1899 0.4786 0.7747 0.043 Uiso 1 1 calc R U . . .
C19 C 1.0733(2) 0.2998(4) 0.7569(2) 0.0264(11) Uani 1 1 d . . . . .
H19A H 1.0272 0.3038 0.7473 0.040 Uiso 1 1 calc R U . . .
H19B H 1.0944 0.2704 0.7944 0.040 Uiso 1 1 calc R U . . .
H19C H 1.0816 0.2532 0.7303 0.040 Uiso 1 1 calc R U . . .
C20 C 0.9355(2) 0.6469(4) 0.60441(19) 0.0182(10) Uani 1 1 d . . . . .
H20 H 0.9337 0.6866 0.6369 0.022 Uiso 1 1 calc R U . . .
C21 C 0.9385(2) 0.7292(4) 0.5627(2) 0.0240(11) Uani 1 1 d . . . . .
H21A H 0.9778 0.7710 0.5792 0.036 Uiso 1 1 calc R U . . .
H21B H 0.9016 0.7772 0.5526 0.036 Uiso 1 1 calc R U . . .
H21C H 0.9378 0.6925 0.5294 0.036 Uiso 1 1 calc R U . . .
C22 C 0.8737(2) 0.5819(4) 0.5784(2) 0.0248(11) Uani 1 1 d . . . . .
H22A H 0.8370 0.6302 0.5682 0.037 Uiso 1 1 calc R U . . .
H22B H 0.8715 0.5291 0.6053 0.037 Uiso 1 1 calc R U . . .
H22C H 0.8732 0.5449 0.5453 0.037 Uiso 1 1 calc R U . . .
C23 C 0.9753(2) 0.8169(3) 0.82879(17) 0.0116(8) Uani 1 1 d . . . . .
C24 C 1.0016(2) 0.7804(4) 0.88534(17) 0.0136(9) Uani 1 1 d . . . . .
C25 C 0.9769(2) 0.8169(4) 0.92337(19) 0.0186(10) Uani 1 1 d . . . . .
H25 H 0.9947 0.7910 0.9604 0.022 Uiso 1 1 calc R U . . .
C26 C 0.9268(2) 0.8901(4) 0.90854(19) 0.0222(10) Uani 1 1 d . . . . .
H26 H 0.9100 0.9131 0.9347 0.027 Uiso 1 1 calc R U . . .
C27 C 0.9021(2) 0.9284(4) 0.85466(19) 0.0179(9) Uani 1 1 d . . . . .
H27 H 0.8688 0.9799 0.8445 0.022 Uiso 1 1 calc R U . . .
C28 C 0.9241(2) 0.8945(4) 0.81497(17) 0.0135(8) Uani 1 1 d . . . . .
C29 C 1.0620(2) 0.7120(4) 0.90668(18) 0.0155(9) Uani 1 1 d . . . . .
H29 H 1.0627 0.6681 0.8750 0.019 Uiso 1 1 calc R U . . .
C30 C 1.1208(2) 0.7849(4) 0.9261(2) 0.0232(10) Uani 1 1 d . . . . .
H30A H 1.1181 0.8341 0.8961 0.035 Uiso 1 1 calc R U . . .
H30B H 1.1594 0.7411 0.9361 0.035 Uiso 1 1 calc R U . . .
H30C H 1.1225 0.8261 0.9585 0.035 Uiso 1 1 calc R U . . .
C31 C 1.0660(2) 0.6350(4) 0.9534(2) 0.0247(11) Uani 1 1 d . . . . .
H31A H 1.0712 0.6761 0.9868 0.037 Uiso 1 1 calc R U . . .
H31B H 1.1026 0.5870 0.9614 0.037 Uiso 1 1 calc R U . . .
H31C H 1.0267 0.5926 0.9420 0.037 Uiso 1 1 calc R U . . .
C32 C 0.8964(2) 0.9444(4) 0.75761(18) 0.0125(8) Uani 1 1 d . . . . .
H32 H 0.9094 0.8988 0.7324 0.015 Uiso 1 1 calc R U . . .
C33 C 0.9241(2) 1.0562(4) 0.7587(2) 0.0204(10) Uani 1 1 d . . . . .
H33A H 0.9097 1.1038 0.7812 0.031 Uiso 1 1 calc R U . . .
H33B H 0.9096 1.0841 0.7208 0.031 Uiso 1 1 calc R U . . .
H33C H 0.9708 1.0522 0.7748 0.031 Uiso 1 1 calc R U . . .
C34 C 0.8233(2) 0.9508(4) 0.73298(19) 0.0211(10) Uani 1 1 d . . . . .
H34A H 0.8055 0.8805 0.7355 0.032 Uiso 1 1 calc R U . . .
H34B H 0.8082 0.9726 0.6940 0.032 Uiso 1 1 calc R U . . .
H34C H 0.8094 1.0035 0.7537 0.032 Uiso 1 1 calc R U . . .
C35 C 0.9814(2) 0.3490(4) 0.84749(19) 0.0180(9) Uani 1 1 d . . . . .
H35 H 0.9369 0.3495 0.8257 0.022 Uiso 1 1 calc R U . . .
C36 C 1.0068(2) 0.2590(4) 0.87803(19) 0.0184(9) Uani 1 1 d . . . . .
H36 H 0.9801 0.1998 0.8770 0.022 Uiso 1 1 calc R U . . .
C37 C 1.0728(2) 0.2546(4) 0.91113(18) 0.0174(9) Uani 1 1 d . . . . .
C38 C 1.1085(2) 0.3460(4) 0.90976(19) 0.0196(10) Uani 1 1 d . . . . .
H38 H 1.1532 0.3481 0.9311 0.024 Uiso 1 1 calc R U . . .
C39 C 1.0784(2) 0.4318(4) 0.87745(19) 0.0173(9) Uani 1 1 d . . . . .
H39 H 1.1038 0.4918 0.8771 0.021 Uiso 1 1 calc R U . . .
C40 C 1.1666(2) 0.1676(4) 0.9792(2) 0.0276(12) Uani 1 1 d . . . . .
H40A H 1.1929 0.1742 0.9574 0.041 Uiso 1 1 calc R U . . .
H40B H 1.1771 0.1007 1.0005 0.041 Uiso 1 1 calc R U . . .
H40C H 1.1748 0.2284 1.0047 0.041 Uiso 1 1 calc R U . . .
C41 C 1.0608(3) 0.0734(4) 0.9417(2) 0.0250(11) Uani 1 1 d . . . . .
H41A H 1.0287 0.0935 0.9563 0.038 Uiso 1 1 calc R U . . .
H41B H 1.0882 0.0169 0.9650 0.038 Uiso 1 1 calc R U . . .
H41C H 1.0395 0.0470 0.9036 0.038 Uiso 1 1 calc R U . . .
C42 C 1.0107(2) 1.0201(4) 0.66641(18) 0.0172(9) Uani 1 1 d . . . . .
H42 H 1.0553 1.0229 0.6880 0.021 Uiso 1 1 calc R U . . .
C43 C 0.9823(2) 1.1106(4) 0.63690(19) 0.0208(10) Uani 1 1 d . . . . .
H43 H 1.0071 1.1729 0.6389 0.025 Uiso 1 1 calc R U . . .
C44 C 0.9162(2) 1.1104(4) 0.60365(19) 0.0191(10) Uani 1 1 d . . . . .
C45 C 0.8837(2) 1.0150(4) 0.60490(19) 0.0195(10) Uani 1 1 d . . . . .
H45 H 0.8390 1.0100 0.5842 0.023 Uiso 1 1 calc R U . . .
C46 C 0.9165(2) 0.9293(4) 0.63599(18) 0.0161(9) Uani 1 1 d . . . . .
H46 H 0.8930 0.8664 0.6358 0.019 Uiso 1 1 calc R U . . .
C47 C 0.9229(3) 1.2904(4) 0.5703(2) 0.0318(13) Uani 1 1 d . . . . .
H47A H 0.9453 1.3188 0.6078 0.048 Uiso 1 1 calc R U . . .
H47B H 0.8940 1.3451 0.5469 0.048 Uiso 1 1 calc R U . . .
H47C H 0.9541 1.2707 0.5546 0.048 Uiso 1 1 calc R U . . .
C48 C 0.8197(3) 1.1888(5) 0.5355(2) 0.0306(12) Uani 1 1 d . . . . .
H48A H 0.8141 1.1303 0.5090 0.046 Uiso 1 1 calc R U . . .
H48B H 0.8061 1.2564 0.5152 0.046 Uiso 1 1 calc R U . . .
H48C H 0.7938 1.1747 0.5571 0.046 Uiso 1 1 calc R U . . .
C49 C 1.1850(2) 0.9403(4) 0.7815(2) 0.0264(11) Uani 1 1 d . . . . .
H49A H 1.1874 0.9454 0.7446 0.032 Uiso 1 1 calc R U . . .
H49B H 1.2113 0.8789 0.8018 0.032 Uiso 1 1 calc R U . . .
C50 C 1.2079(3) 1.0429(5) 0.8137(2) 0.0357(14) Uani 1 1 d . . . . .
H50A H 1.1989 1.1056 0.7887 0.043 Uiso 1 1 calc R U . . .
H50B H 1.2541 1.0400 0.8369 0.043 Uiso 1 1 calc R U . . .
C51 C 1.1686(3) 1.0469(5) 0.8495(2) 0.0356(14) Uani 1 1 d . . . . .
H51A H 1.1870 0.9999 0.8824 0.043 Uiso 1 1 calc R U . . .
H51B H 1.1654 1.1208 0.8618 0.043 Uiso 1 1 calc R U . . .
C52 C 1.1045(3) 1.0059(4) 0.8097(2) 0.0251(11) Uani 1 1 d . . . . .
H52A H 1.0807 0.9729 0.8302 0.030 Uiso 1 1 calc R U . . .
H52B H 1.0787 1.0651 0.7865 0.030 Uiso 1 1 calc R U . . .
C53 C 1.1561(3) 0.6988(5) 0.6662(3) 0.0415(16) Uani 1 1 d . . . . .
H53A H 1.1377 0.6277 0.6680 0.050 Uiso 1 1 calc R U . . .
H53B H 1.1977 0.7055 0.6979 0.050 Uiso 1 1 calc R U . . .
C54 C 1.1643(4) 0.7117(6) 0.6116(3) 0.055(2) Uani 1 1 d . . . . .
H54A H 1.2080 0.7367 0.6184 0.066 Uiso 0.61(2) 1 calc R U P A 1
H54B H 1.1570 0.6426 0.5916 0.066 Uiso 0.61(2) 1 calc R U P A 1
H54C H 1.2071 0.6885 0.6147 0.066 Uiso 0.39(2) 1 calc R U P A 2
H54D H 1.1312 0.6722 0.5811 0.066 Uiso 0.39(2) 1 calc R U P A 2
C55 C 1.1178(6) 0.7900(9) 0.5796(4) 0.034(3) Uani 0.61(2) 1 d . . P A 1
H55A H 1.0770 0.7555 0.5562 0.041 Uiso 0.61(2) 1 calc R U P A 1
H55B H 1.1336 0.8325 0.5557 0.041 Uiso 0.61(2) 1 calc R U P A 1
C55A C 1.1563(9) 0.8258(17) 0.6047(8) 0.042(6) Uani 0.39(2) 1 d . . P A 2
H55C H 1.1975 0.8622 0.6252 0.050 Uiso 0.39(2) 1 calc R U P A 2
H55D H 1.1421 0.8445 0.5649 0.050 Uiso 0.39(2) 1 calc R U P A 2
C56 C 1.1101(3) 0.8604(4) 0.6252(2) 0.0283(12) Uani 1 1 d . . . . .
H56A H 1.1450 0.9135 0.6397 0.034 Uiso 0.61(2) 1 calc R U P A 1
H56B H 1.0687 0.8985 0.6110 0.034 Uiso 0.61(2) 1 calc R U P A 1
H56C H 1.0670 0.8613 0.5952 0.034 Uiso 0.39(2) 1 calc R U P A 2
H56D H 1.1203 0.9333 0.6412 0.034 Uiso 0.39(2) 1 calc R U P A 2
C57 C 0.8945(3) 0.5000(4) 0.8962(2) 0.0229(11) Uani 1 1 d . . . . .
H57A H 0.9389 0.4738 0.9145 0.028 Uiso 1 1 calc R U . . .
H57B H 0.8652 0.4379 0.8860 0.028 Uiso 1 1 calc R U . . .
C58 C 0.8781(3) 0.5766(4) 0.9337(2) 0.0245(11) Uani 1 1 d . . . . .
H58A H 0.9143 0.6248 0.9539 0.029 Uiso 1 1 calc R U . . .
H58B H 0.8655 0.5376 0.9607 0.029 Uiso 1 1 calc R U . . .
C59 C 0.8221(3) 0.6384(5) 0.8919(2) 0.0278(12) Uani 1 1 d . . . . .
H59A H 0.8191 0.7112 0.9057 0.033 Uiso 1 1 calc R U . . .
H59B H 0.7814 0.6002 0.8840 0.033 Uiso 1 1 calc R U . . .
C60 C 0.8381(2) 0.6431(4) 0.84028(19) 0.0192(10) Uani 1 1 d . . . . .
H60A H 0.7997 0.6272 0.8066 0.023 Uiso 1 1 calc R U . . .
H60B H 0.8538 0.7153 0.8363 0.023 Uiso 1 1 calc R U . . .
C61 C 0.8902(2) 0.3560(4) 0.7005(2) 0.0203(10) Uani 1 1 d . . . . .
H61A H 0.9154 0.2974 0.7245 0.024 Uiso 1 1 calc R U . . .
H61B H 0.9146 0.3867 0.6799 0.024 Uiso 1 1 calc R U . . .
C62 C 0.8258(2) 0.3149(4) 0.6605(2) 0.0244(11) Uani 1 1 d . . . . .
H62A H 0.8087 0.3595 0.6266 0.029 Uiso 1 1 calc R U . . .
H62B H 0.8286 0.2396 0.6499 0.029 Uiso 1 1 calc R U . . .
C63 C 0.7853(2) 0.3250(4) 0.6946(2) 0.0237(11) Uani 1 1 d . . . . .
H63A H 0.7394 0.3292 0.6705 0.028 Uiso 1 1 calc R U . . .
H63B H 0.7926 0.2641 0.7205 0.028 Uiso 1 1 calc R U . . .
C64 C 0.8089(2) 0.4285(4) 0.7254(2) 0.0179(9) Uani 1 1 d . . . . .
H64A H 0.7840 0.4899 0.7037 0.021 Uiso 1 1 calc R U . . .
H64B H 0.8050 0.4270 0.7618 0.021 Uiso 1 1 calc R U . . .
C101 C 0.9753(4) 0.9184(8) 0.4749(3) 0.073(3) Uani 1 1 d D . . . .
H10A H 0.9541 0.8480 0.4711 0.088 Uiso 1 1 calc R U . . .
H10B H 0.9604 0.9496 0.4372 0.088 Uiso 1 1 calc R U . . .
C102 C 1.0491(4) 1.0155(5) 0.4938(3) 0.0504(18) Uani 1 1 d D . . . .
H10C H 1.0290 1.0404 0.4549 0.060 Uiso 1 1 calc R U . . .
H10D H 1.0951 1.0322 0.5066 0.060 Uiso 1 1 calc R U . . .
C103 C 1.0438(4) 0.8970(5) 0.4922(4) 0.079(3) Uani 1 1 d D . . . .
H10E H 1.0557 0.8622 0.4636 0.094 Uiso 1 1 calc R U . . .
H10F H 1.0641 0.8614 0.5287 0.094 Uiso 1 1 calc R U . . .
N1 N 1.00023(16) 0.5814(3) 0.72242(15) 0.0124(7) Uani 1 1 d . . . . .
N2 N 0.99677(16) 0.7781(3) 0.78954(14) 0.0110(7) Uani 1 1 d . . . . .
N3 N 1.01526(18) 0.4376(3) 0.84611(16) 0.0172(8) Uani 1 1 d . . . . .
N4 N 1.0995(2) 0.1666(3) 0.94211(18) 0.0232(9) Uani 1 1 d . . . . .
N5 N 0.98025(18) 0.9285(3) 0.66688(15) 0.0165(8) Uani 1 1 d . . . . .
N6 N 0.8865(2) 1.1963(4) 0.57258(19) 0.0281(10) Uani 1 1 d . . . . .
Al1 Al 1.25777(7) 0.66727(13) 0.87653(6) 0.0207(3) Uani 1 1 d . . . . .
Al2 Al 0.74124(6) 0.70072(11) 0.62549(5) 0.0138(3) Uani 1 1 d . . . . .
La1 La 0.95053(2) 0.59994(2) 0.78034(2) 0.01056(6) Uani 1 1 d . . . . .
La2 La 1.04529(2) 0.76073(2) 0.73054(2) 0.01078(6) Uani 1 1 d . . . . .
O1 O 1.11875(15) 0.9271(3) 0.77571(14) 0.0196(7) Uani 1 1 d . . . . .
O2 O 1.11310(16) 0.7837(3) 0.66756(14) 0.0242(8) Uani 1 1 d . . . . .
O3 O 0.87572(14) 0.4375(3) 0.73304(13) 0.0160(6) Uani 1 1 d . . . . .
O4 O 0.88679(15) 0.5641(3) 0.84753(13) 0.0178(7) Uani 1 1 d . . . . .
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'
Al Al 0.0645 0.0514 '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'
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
N1 C11 C16 121.9(4) . .
N1 C11 C12 122.2(4) . .
C16 C11 C12 115.9(4) . .
N1 C11 La2 53.4(2) . .
C16 C11 La2 95.7(3) . .
C12 C11 La2 121.9(3) . .
C13 C12 C11 120.5(4) . .
C13 C12 C17 118.9(4) . .
C11 C12 C17 120.5(4) . .
C14 C13 C12 122.7(5) . .
C15 C14 C13 117.9(5) . .
C14 C15 C16 122.6(5) . .
C15 C16 C11 120.3(4) . .
C15 C16 C20 118.0(4) . .
C11 C16 C20 121.4(4) . .
C12 C17 C18 113.0(4) . .
C12 C17 C19 111.2(4) . .
C18 C17 C19 108.7(4) . .
C16 C20 C21 113.9(4) . .
C16 C20 C22 110.4(4) . .
C21 C20 C22 109.2(4) . .
N2 C23 C24 121.7(4) . .
N2 C23 C28 122.1(4) . .
C24 C23 C28 116.2(4) . .
N2 C23 La1 54.8(2) . .
C24 C23 La1 94.9(3) . .
C28 C23 La1 120.5(3) . .
C25 C24 C23 120.5(4) . .
C25 C24 C29 118.5(4) . .
C23 C24 C29 120.6(4) . .
C26 C25 C24 121.9(4) . .
C27 C26 C25 118.2(4) . .
C26 C27 C28 122.5(4) . .
C27 C28 C23 120.5(4) . .
C27 C28 C32 119.0(4) . .
C23 C28 C32 120.3(4) . .
C24 C29 C31 114.0(4) . .
C24 C29 C30 109.5(4) . .
C31 C29 C30 109.7(4) . .
C28 C32 C33 110.3(4) . .
C28 C32 C34 113.7(4) . .
C33 C32 C34 109.4(4) . .
N3 C35 C36 124.8(4) . .
C35 C36 C37 119.6(4) . .
N4 C37 C38 122.7(4) . .
N4 C37 C36 121.2(4) . .
C38 C37 C36 116.1(4) . .
C39 C38 C37 119.5(4) . .
N3 C39 C38 125.1(4) . .
N5 C42 C43 124.9(4) . .
C42 C43 C44 119.8(5) . .
N6 C44 C45 122.5(4) . .
N6 C44 C43 122.0(5) . .
C45 C44 C43 115.5(4) . .
C46 C45 C44 120.1(4) . .
N5 C46 C45 124.4(4) . .
O1 C49 C50 105.6(4) . .
C49 C50 C51 102.4(4) . .
C52 C51 C50 101.8(4) . .
O1 C52 C51 105.4(4) . .
O2 C53 C54 106.1(5) . .
C55A C54 C53 99.7(8) . .
C55 C54 C53 106.6(6) . .
C54 C55 C56 102.4(7) . .
C56 C55A C54 109.2(11) . .
C55A C56 O2 105.6(7) . .
O2 C56 C55 103.3(5) . .
O4 C57 C58 104.1(4) . .
C57 C58 C59 101.7(4) . .
C58 C59 C60 103.4(4) . .
O4 C60 C59 107.1(4) . .
O3 C61 C62 105.2(4) . .
C63 C62 C61 102.2(4) . .
C64 C63 C62 102.4(4) . .
O3 C64 C63 105.9(4) . .
C103 C101 C102 122.4(8) . 3_776
C103 C101 C102 48.4(4) . .
C102 C101 C102 89.1(7) 3_776 .
C103 C102 C101 123.4(7) . 3_776
C103 C102 C101 47.8(4) . .
C101 C102 C101 90.9(7) 3_776 .
C101 C103 C102 83.8(7) . .
C11 N1 La1 161.6(3) . .
C11 N1 La2 99.4(3) . .
La1 N1 La2 98.81(13) . .
C23 N2 La2 163.7(3) . .
C23 N2 La1 97.4(3) . .
La2 N2 La1 98.90(13) . .
C39 N3 C35 114.9(4) . .
C39 N3 La1 128.0(3) . .
C35 N3 La1 117.1(3) . .
C37 N4 C40 120.0(4) . .
C37 N4 C41 120.8(4) . .
C40 N4 C41 119.1(4) . .
C42 N5 C46 115.2(4) . .
C42 N5 La2 120.1(3) . .
C46 N5 La2 124.7(3) . .
C44 N6 C47 120.3(4) . .
C44 N6 C48 119.8(5) . .
C47 N6 C48 119.3(4) . .
C3 Al1 C4 110.7(3) . .
C3 Al1 C2 107.9(2) . .
C4 Al1 C2 113.6(3) . .
C3 Al1 C1 110.8(2) . .
C4 Al1 C1 108.5(2) . .
C2 Al1 C1 105.3(2) . .
C7 Al2 C8 111.1(2) . .
C7 Al2 C5 111.2(2) . .
C8 Al2 C5 106.1(2) . .
C7 Al2 C6 109.6(2) . .
C8 Al2 C6 107.7(2) . .
C5 Al2 C6 111.0(2) . .
N1 La1 N2 81.22(13) . .
N1 La1 O3 90.40(12) . .
N2 La1 O3 158.23(11) . .
N1 La1 N3 93.45(12) . .
N2 La1 N3 121.12(12) . .
O3 La1 N3 79.21(11) . .
N1 La1 O4 164.44(12) . .
N2 La1 O4 113.97(11) . .
O3 La1 O4 76.48(10) . .
N3 La1 O4 76.09(11) . .
N1 La1 C23 109.00(13) . .
N2 La1 C23 27.80(11) . .
O3 La1 C23 153.02(11) . .
N3 La1 C23 116.79(12) . .
O4 La1 C23 86.18(11) . .
N1 La1 La2 42.77(10) . .
N2 La1 La2 38.46(8) . .
O3 La1 La2 129.73(7) . .
N3 La1 La2 113.64(8) . .
O4 La1 La2 152.36(7) . .
C23 La1 La2 66.25(8) . .
N2 La2 N1 81.05(12) . .
N2 La2 O1 90.68(12) . .
N1 La2 O1 159.01(11) . .
N2 La2 O2 167.26(12) . .
N1 La2 O2 111.64(11) . .
O1 La2 O2 76.99(11) . .
N2 La2 N5 92.92(12) . .
N1 La2 N5 122.88(12) . .
O1 La2 N5 76.53(11) . .
O2 La2 N5 81.23(11) . .
N2 La2 C11 108.19(13) . .
N1 La2 C11 27.15(12) . .
O1 La2 C11 153.80(11) . .
O2 La2 C11 84.52(12) . .
N5 La2 C11 119.08(12) . .
N2 La2 La1 42.64(9) . .
N1 La2 La1 38.42(8) . .
O1 La2 La1 130.59(7) . .
O2 La2 La1 150.06(8) . .
N5 La2 La1 113.35(8) . .
C11 La2 La1 65.55(9) . .
C52 O1 C49 109.2(4) . .
C52 O1 La2 123.8(3) . .
C49 O1 La2 125.5(3) . .
C56 O2 C53 107.1(4) . .
C56 O2 La2 132.6(3) . .
C53 O2 La2 119.6(3) . .
C61 O3 C64 109.3(3) . .
C61 O3 La1 124.5(3) . .
C64 O3 La1 125.0(3) . .
C60 O4 C57 108.4(3) . .
C60 O4 La1 112.3(2) . .
C57 O4 La1 138.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 Al1 2.050(5) .
C2 Al1 2.008(6) .
C3 Al1 1.999(6) .
C4 Al1 2.002(6) .
C5 Al2 2.011(5) .
C6 Al2 2.059(5) .
C7 Al2 2.000(5) .
C8 Al2 2.006(5) .
C11 N1 1.385(6) .
C11 C16 1.442(6) .
C11 C12 1.446(6) .
C11 La2 2.994(5) .
C12 C13 1.390(7) .
C12 C17 1.515(7) .
C13 C14 1.386(7) .
C14 C15 1.380(7) .
C15 C16 1.400(7) .
C16 C20 1.518(6) .
C17 C18 1.537(6) .
C17 C19 1.548(7) .
C20 C21 1.521(7) .
C20 C22 1.535(7) .
C23 N2 1.388(5) .
C23 C24 1.438(6) .
C23 C28 1.448(6) .
C23 La1 2.951(4) .
C24 C25 1.399(6) .
C24 C29 1.528(6) .
C25 C26 1.393(7) .
C26 C27 1.384(7) .
C27 C28 1.384(6) .
C28 C32 1.517(6) .
C29 C31 1.532(6) .
C29 C30 1.532(7) .
C32 C33 1.528(6) .
C32 C34 1.534(6) .
C35 N3 1.356(6) .
C35 C36 1.370(7) .
C36 C37 1.413(6) .
C37 N4 1.361(6) .
C37 C38 1.410(7) .
C38 C39 1.372(7) .
C39 N3 1.350(6) .
C40 N4 1.455(6) .
C41 N4 1.458(6) .
C42 N5 1.340(6) .
C42 C43 1.379(7) .
C43 C44 1.414(7) .
C44 N6 1.357(6) .
C44 C45 1.410(7) .
C45 C46 1.376(7) .
C46 N5 1.358(6) .
C47 N6 1.453(7) .
C48 N6 1.453(7) .
C49 O1 1.466(6) .
C49 C50 1.511(8) .
C50 C51 1.526(9) .
C51 C52 1.514(7) .
C52 O1 1.446(6) .
C53 O2 1.454(6) .
C53 C54 1.520(8) .
C54 C55A 1.44(2) .
C54 C55 1.445(13) .
C55 C56 1.548(11) .
C55A C56 1.424(16) .
C56 O2 1.446(6) .
C57 O4 1.455(6) .
C57 C58 1.519(7) .
C58 C59 1.526(7) .
C59 C60 1.533(6) .
C60 O4 1.441(5) .
C61 O3 1.446(5) .
C61 C62 1.519(7) .
C62 C63 1.518(7) .
C63 C64 1.507(7) .
C64 O3 1.460(5) .
C101 C103 1.469(5) .
C101 C102 1.421(10) 3_776
C101 C102 1.972(12) .
C102 C103 1.483(5) .
C102 C101 1.420(10) 3_776
N1 La1 2.231(3) .
N1 La2 2.438(4) .
N2 La2 2.234(3) .
N2 La1 2.433(4) .
N3 La1 2.696(4) .
N5 La2 2.727(4) .
La1 O3 2.627(3) .
La1 O4 2.720(3) .
La1 La2 3.5480(4) .
La2 O1 2.640(3) .
La2 O2 2.679(3) .
