#------------------------------------------------------------------------------
#$Date: 2017-03-05 06:57:37 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193755 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/75/7227594.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_7227594
loop_
_publ_author_name
'Ridenour, J. August'
'Carter, Korey P.'
'Butcher, Ray J.'
'Cahill, Christopher L.'
_publ_section_title
;
 RE-p-halobenzoic acid--terpyridine complexes, Part II: structural
 diversity, supramolecular assembly, and luminescence properties in a
 series of p-bromobenzoic acid rare-earth hybrid materials
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1172
_journal_paper_doi               10.1039/C6CE02355J
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C72 H50 Br6 La2 N6 O14'
_chemical_formula_weight         1980.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-03 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.4340(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8090(5)
_cell_length_b                   25.6321(9)
_cell_length_c                   10.2526(4)
_cell_measurement_reflns_used    23170
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.370
_cell_measurement_theta_min      5.091
_cell_volume                     3625.7(2)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'WinGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Gualardi, 1994'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            50204
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.419
_diffrn_reflns_theta_min         1.476
_diffrn_source                   'Fine-focus sealed tube'
_diffrn_source_type              Siemens
_exptl_absorpt_coefficient_mu    4.536
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (2015)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_description       plate
_exptl_crystal_F_000             1920
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.447
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.476
_refine_diff_density_min         -1.442
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         9105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0457
_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)+(0.0449P)²+4.1383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5546
_reflns_number_total             9105
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce02355j2.cif
_cod_data_source_block           Complex_1
_cod_depositor_comments
'Adding full bibliography for 7227579--7227602.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7227594
_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.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C15 C 0.6852(5) 0.1012(2) 1.2779(6) 0.0713(16) Uani 1 1 d . .
H15 H 0.6679 0.0663 1.2683 0.086 Uiso 1 1 calc R U
C14 C 0.7523(5) 0.1136(3) 1.3752(6) 0.0798(18) Uani 1 1 d . .
H14 H 0.7772 0.0885 1.4330 0.096 Uiso 1 1 calc R U
C13 C 0.7807(6) 0.1643(3) 1.3833(7) 0.099(2) Uani 1 1 d . .
H13 H 0.8279 0.1746 1.4455 0.118 Uiso 1 1 calc R U
C12 C 0.7389(5) 0.2004(3) 1.2985(6) 0.0837(19) Uani 1 1 d . .
H12 H 0.7587 0.2350 1.3026 0.100 Uiso 1 1 calc R U
C11 C 0.6679(4) 0.18535(19) 1.2078(5) 0.0536(13) Uani 1 1 d . .
C10 C 0.6155(4) 0.22357(17) 1.1235(5) 0.0506(12) Uani 1 1 d . .
C9 C 0.6275(5) 0.2772(2) 1.1436(6) 0.0707(17) Uani 1 1 d . .
H9 H 0.6694 0.2893 1.2104 0.085 Uiso 1 1 calc R U
C8 C 0.5779(5) 0.3117(2) 1.0654(6) 0.0775(18) Uani 1 1 d . .
H8 H 0.5855 0.3474 1.0785 0.093 Uiso 1 1 calc R U
C7 C 0.5167(5) 0.29350(19) 0.9673(6) 0.0683(16) Uani 1 1 d . .
H7 H 0.4827 0.3167 0.9126 0.082 Uiso 1 1 calc R U
C6 C 0.5059(4) 0.23987(17) 0.9502(5) 0.0496(12) Uani 1 1 d . .
C5 C 0.4386(4) 0.21892(17) 0.8471(5) 0.0486(12) Uani 1 1 d . .
C4 C 0.3840(4) 0.2513(2) 0.7633(6) 0.0648(15) Uani 1 1 d . .
H4 H 0.3877 0.2873 0.7726 0.078 Uiso 1 1 calc R U
C3 C 0.3252(5) 0.2300(2) 0.6681(7) 0.0766(17) Uani 1 1 d . .
H3 H 0.2899 0.2514 0.6106 0.092 Uiso 1 1 calc R U
C2 C 0.3178(5) 0.1770(2) 0.6568(6) 0.0757(17) Uani 1 1 d . .
H2 H 0.2767 0.1619 0.5934 0.091 Uiso 1 1 calc R U
C1 C 0.3731(4) 0.1469(2) 0.7418(6) 0.0682(16) Uani 1 1 d . .
H1 H 0.3689 0.1108 0.7336 0.082 Uiso 1 1 calc R U
C16 C 0.7441(4) 0.12558(19) 0.8100(5) 0.0513(12) Uani 1 1 d . .
C17 C 0.8379(4) 0.15541(19) 0.8281(5) 0.0560(13) Uani 1 1 d . .
C18 C 0.8535(4) 0.1879(2) 0.9346(6) 0.0632(14) Uani 1 1 d . .
H18 H 0.8070 0.1899 0.9974 0.076 Uiso 1 1 calc R U
C19 C 0.9365(4) 0.2172(2) 0.9493(7) 0.0776(17) Uani 1 1 d . .
H19 H 0.9463 0.2386 1.0219 0.093 Uiso 1 1 calc R U
C20 C 1.0050(4) 0.2148(3) 0.8561(8) 0.0823(19) Uani 1 1 d . .
C21 C 0.9932(4) 0.1818(3) 0.7510(7) 0.088(2) Uani 1 1 d . .
H21 H 1.0411 0.1794 0.6902 0.106 Uiso 1 1 calc R U
C22 C 0.9090(4) 0.1520(3) 0.7361(6) 0.0752(17) Uani 1 1 d . .
H22 H 0.9003 0.1298 0.6648 0.090 Uiso 1 1 calc R U
C23 C 0.4181(4) 0.08859(18) 1.2282(5) 0.0517(12) Uani 1 1 d . .
C24 C 0.3476(4) 0.07961(19) 1.3337(5) 0.0564(13) Uani 1 1 d . .
C25 C 0.3716(6) 0.0463(2) 1.4360(6) 0.084(2) Uani 1 1 d . .
H25 H 0.4325 0.0307 1.4413 0.101 Uiso 1 1 calc R U
C26 C 0.3062(8) 0.0360(3) 1.5294(7) 0.110(3) Uani 1 1 d . .
H26 H 0.3233 0.0145 1.5997 0.132 Uiso 1 1 calc R U
C27 C 0.2159(7) 0.0575(3) 1.5184(8) 0.102(3) Uani 1 1 d . .
C28 C 0.1898(5) 0.0916(3) 1.4192(7) 0.094(2) Uani 1 1 d . .
H28 H 0.1284 0.1066 1.4137 0.113 Uiso 1 1 calc R U
C29 C 0.2588(4) 0.1032(2) 1.3264(6) 0.0693(15) Uani 1 1 d . .
H29 H 0.2439 0.1270 1.2600 0.083 Uiso 1 1 calc R U
C30 C 0.3299(3) 0.01821(18) 0.9669(5) 0.0467(11) Uani 1 1 d . .
C31 C 0.2334(3) 0.03564(17) 1.0113(5) 0.0478(11) Uani 1 1 d . .
C32 C 0.1759(4) 0.0019(2) 1.0781(7) 0.0768(18) Uani 1 1 d . .
H32 H 0.1961 -0.0324 1.0913 0.092 Uiso 1 1 calc R U
C33 C 0.0894(5) 0.0177(3) 1.1256(8) 0.103(3) Uani 1 1 d . .
H33 H 0.0517 -0.0053 1.1719 0.123 Uiso 1 1 calc R U
C34 C 0.0594(4) 0.0679(3) 1.1038(7) 0.0788(18) Uani 1 1 d . .
C35 C 0.1134(4) 0.1021(2) 1.0370(6) 0.0745(17) Uani 1 1 d . .
H35 H 0.0917 0.1361 1.0223 0.089 Uiso 1 1 calc R U
C36 C 0.2008(4) 0.0859(2) 0.9914(6) 0.0615(14) Uani 1 1 d . .
H36 H 0.2385 0.1093 0.9465 0.074 Uiso 1 1 calc R U
N3 N 0.6427(3) 0.13555(16) 1.1956(4) 0.0569(11) Uani 1 1 d . .
N2 N 0.5544(3) 0.20553(13) 1.0279(4) 0.0449(9) Uani 1 1 d . .
N1 N 0.4328(3) 0.16649(14) 0.8360(4) 0.0530(10) Uani 1 1 d . .
O1 O 0.6811(2) 0.13527(12) 0.8920(4) 0.0594(9) Uani 1 1 d . .
O2 O 0.7329(3) 0.09608(14) 0.7146(4) 0.0674(10) Uani 1 1 d . .
O3 O 0.4781(3) 0.05320(12) 1.2048(3) 0.0610(9) Uani 1 1 d . .
O4 O 0.4115(3) 0.13000(12) 1.1622(3) 0.0595(9) Uani 1 1 d . .
O5 O 0.3876(2) 0.05203(13) 0.9286(4) 0.0595(9) Uani 1 1 d . .
O6 O 0.6513(3) 0.02956(12) 1.0275(4) 0.0621(9) Uani 1 1 d . .
OW1 O 0.5520(3) 0.05716(16) 0.7631(4) 0.0606(10) Uani 1 1 d . .
Br1 Br 1.11729(6) 0.25693(5) 0.87139(12) 0.1463(4) Uani 1 1 d . .
Br2 Br 0.12540(11) 0.04217(5) 1.64609(12) 0.2017(7) Uani 1 1 d . .
Br3 Br -0.05778(6) 0.09109(4) 1.17666(11) 0.1310(4) Uani 1 1 d . .
La01 La 0.53525(2) 0.09982(2) 0.99132(3) 0.04271(9) Uani 1 1 d . .
HW1A H 0.545(4) 0.026(2) 0.760(5) 0.070(19) Uiso 1 1 d . .
HW1B H 0.609(5) 0.063(3) 0.742(6) 0.09(2) Uiso 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
N3 C15 C14 124.9(6) . .
N3 C15 H15 117.5 . .
C14 C15 H15 117.5 . .
C13 C14 C15 116.8(6) . .
C13 C14 H14 121.6 . .
C15 C14 H14 121.6 . .
C14 C13 C12 119.4(6) . .
C14 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
C11 C12 C13 120.3(6) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
N3 C11 C12 120.6(5) . .
N3 C11 C10 117.6(5) . .
C12 C11 C10 121.8(5) . .
N2 C10 C9 120.7(5) . .
N2 C10 C11 118.3(4) . .
C9 C10 C11 121.0(5) . .
C8 C9 C10 119.9(5) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
C9 C8 C7 119.6(5) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C8 C7 C6 119.2(5) . .
C8 C7 H7 120.4 . .
C6 C7 H7 120.4 . .
N2 C6 C7 121.5(5) . .
N2 C6 C5 117.8(4) . .
C7 C6 C5 120.6(5) . .
N1 C5 C4 120.7(5) . .
N1 C5 C6 117.1(4) . .
C4 C5 C6 122.2(4) . .
C3 C4 C5 119.7(5) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C4 C3 C2 120.1(6) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C2 C1 117.9(6) . .
C3 C2 H2 121.0 . .
C1 C2 H2 121.0 . .
N1 C1 C2 123.6(5) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
O2 C16 O1 125.4(5) . .
O2 C16 C17 118.9(5) . .
O1 C16 C17 115.6(5) . .
C18 C17 C22 118.9(5) . .
C18 C17 C16 120.4(5) . .
C22 C17 C16 120.7(5) . .
C19 C18 C17 121.2(6) . .
C19 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
C18 C19 C20 119.7(6) . .
C18 C19 H19 120.2 . .
C20 C19 H19 120.2 . .
C21 C20 C19 120.7(6) . .
C21 C20 Br1 119.1(5) . .
C19 C20 Br1 120.2(6) . .
C20 C21 C22 119.6(6) . .
C20 C21 H21 120.2 . .
C22 C21 H21 120.2 . .
C17 C22 C21 119.9(6) . .
C17 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
O3 C23 O4 122.6(5) . .
O3 C23 C24 118.6(4) . .
O4 C23 C24 118.7(5) . .
O3 C23 La01 62.0(3) . .
O4 C23 La01 60.8(2) . .
C24 C23 La01 171.4(4) . .
C29 C24 C25 120.1(5) . .
C29 C24 C23 120.0(5) . .
C25 C24 C23 119.9(5) . .
C26 C25 C24 120.4(7) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
C27 C26 C25 119.5(7) . .
C27 C26 H26 120.3 . .
C25 C26 H26 120.3 . .
C26 C27 C28 121.8(7) . .
C26 C27 Br2 119.2(7) . .
C28 C27 Br2 118.9(7) . .
C27 C28 C29 118.0(7) . .
C27 C28 H28 121.0 . .
C29 C28 H28 121.0 . .
C24 C29 C28 120.1(6) . .
C24 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
O5 C30 O6 123.9(5) . 3_657
O5 C30 C31 118.5(4) . .
O6 C30 C31 117.7(4) 3_657 .
C32 C31 C36 118.1(5) . .
C32 C31 C30 120.3(4) . .
C36 C31 C30 121.6(4) . .
C33 C32 C31 121.3(5) . .
C33 C32 H32 119.3 . .
C31 C32 H32 119.3 . .
C34 C33 C32 118.9(6) . .
C34 C33 H33 120.5 . .
C32 C33 H33 120.5 . .
C35 C34 C33 121.6(5) . .
C35 C34 Br3 119.3(5) . .
C33 C34 Br3 119.1(5) . .
C34 C35 C36 118.9(5) . .
C34 C35 H35 120.5 . .
C36 C35 H35 120.5 . .
C31 C36 C35 121.2(5) . .
C31 C36 H36 119.4 . .
C35 C36 H36 119.4 . .
C11 N3 C15 117.9(5) . .
C11 N3 La01 122.5(4) . .
C15 N3 La01 118.8(3) . .
C6 N2 C10 119.1(4) . .
C6 N2 La01 121.5(3) . .
C10 N2 La01 119.4(3) . .
C1 N1 C5 117.8(4) . .
C1 N1 La01 118.6(3) . .
C5 N1 La01 123.5(3) . .
C16 O1 La01 143.3(3) . .
C23 O3 La01 93.1(3) . .
C23 O4 La01 94.4(3) . .
C30 O5 La01 143.2(3) . .
C30 O6 La01 150.1(3) 3_657 .
La01 OW1 HW1A 116(4) . .
La01 OW1 HW1B 106(4) . .
HW1A OW1 HW1B 106(6) . .
O6 La01 O5 101.89(11) . .
O6 La01 O1 77.96(11) . .
O5 La01 O1 139.70(12) . .
O6 La01 OW1 75.05(13) . .
O5 La01 OW1 69.95(14) . .
O1 La01 OW1 71.24(14) . .
O6 La01 O4 124.23(12) . .
O5 La01 O4 76.30(11) . .
O1 La01 O4 137.32(11) . .
OW1 La01 O4 144.32(13) . .
O6 La01 O3 75.92(12) . .
O5 La01 O3 73.50(12) . .
O1 La01 O3 141.78(12) . .
OW1 La01 O3 126.55(12) . .
O4 La01 O3 49.65(10) . .
O6 La01 N3 78.12(12) . .
O5 La01 N3 143.81(13) . .
O1 La01 N3 76.24(12) . .
OW1 La01 N3 141.26(14) . .
O4 La01 N3 74.38(12) . .
O3 La01 N3 71.45(12) . .
O6 La01 N1 152.45(13) . .
O5 La01 N1 75.58(12) . .
O1 La01 N1 86.55(12) . .
OW1 La01 N1 78.45(13) . .
O4 La01 N1 82.35(12) . .
O3 La01 N1 127.44(12) . .
N3 La01 N1 120.34(12) . .
O6 La01 N2 130.68(12) . .
O5 La01 N2 127.27(11) . .
O1 La01 N2 67.52(10) . .
OW1 La01 N2 121.71(12) . .
O4 La01 N2 71.26(10) . .
O3 La01 N2 111.31(10) . .
N3 La01 N2 60.58(12) . .
N1 La01 N2 60.02(12) . .
O6 La01 C23 100.42(13) . .
O5 La01 C23 72.02(13) . .
O1 La01 C23 148.21(13) . .
OW1 La01 C23 139.66(14) . .
O4 La01 C23 24.86(11) . .
O3 La01 C23 24.86(11) . .
N3 La01 C23 72.43(13) . .
N1 La01 C23 104.63(14) . .
N2 La01 C23 92.09(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C15 N3 1.337(7) .
C15 C14 1.370(8) .
C15 H15 0.9300 .
C14 C13 1.359(9) .
C14 H14 0.9300 .
C13 C12 1.379(9) .
C13 H13 0.9300 .
C12 C11 1.378(8) .
C12 H12 0.9300 .
C11 N3 1.327(6) .
C11 C10 1.475(7) .
C10 N2 1.349(6) .
C10 C9 1.399(6) .
C9 C8 1.358(8) .
C9 H9 0.9300 .
C8 C7 1.368(8) .
C8 H8 0.9300 .
C7 C6 1.393(6) .
C7 H7 0.9300 .
C6 N2 1.346(6) .
C6 C5 1.478(7) .
C5 N1 1.351(5) .
C5 C4 1.394(7) .
C4 C3 1.357(8) .
C4 H4 0.9300 .
C3 C2 1.365(8) .
C3 H3 0.9300 .
C2 C1 1.373(8) .
C2 H2 0.9300 .
C1 N1 1.341(6) .
C1 H1 0.9300 .
C16 O2 1.240(6) .
C16 O1 1.260(6) .
C16 C17 1.509(7) .
C17 C18 1.382(7) .
C17 C22 1.392(7) .
C18 C19 1.374(8) .
C18 H18 0.9300 .
C19 C20 1.374(9) .
C19 H19 0.9300 .
C20 C21 1.374(9) .
C20 Br1 1.891(6) .
C21 C22 1.396(9) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 O3 1.258(6) .
C23 O4 1.260(5) .
C23 C24 1.504(7) .
C23 La01 2.988(5) .
C24 C29 1.367(8) .
C24 C25 1.382(8) .
C25 C26 1.369(9) .
C25 H25 0.9300 .
C26 C27 1.365(11) .
C26 H26 0.9300 .
C27 C28 1.378(11) .
C27 Br2 1.890(7) .
C28 C29 1.405(8) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 O5 1.252(5) .
C30 O6 1.253(5) 3_657
C30 C31 1.495(7) .
C31 C32 1.377(7) .
C31 C36 1.377(6) .
C32 C33 1.370(8) .
C32 H32 0.9300 .
C33 C34 1.365(8) .
C33 H33 0.9300 .
C34 C35 1.356(8) .
C34 Br3 1.907(6) .
C35 C36 1.378(8) .
C35 H35 0.9300 .
C36 H36 0.9300 .
N3 La01 2.677(4) .
N2 La01 2.747(3) .
N1 La01 2.696(4) .
O1 La01 2.468(3) .
O3 La01 2.643(3) .
O4 La01 2.616(3) .
O5 La01 2.441(3) .
O6 C30 1.253(5) 3_657
O6 La01 2.428(3) .
OW1 La01 2.602(4) .
OW1 HW1A 0.80(6) .
OW1 HW1B 0.84(7) .
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
N3 C15 C14 C13 -3.5(11) .
C15 C14 C13 C12 2.5(11) .
C14 C13 C12 C11 1.0(11) .
C13 C12 C11 N3 -3.9(10) .
C13 C12 C11 C10 174.5(6) .
N3 C11 C10 N2 -8.4(7) .
C12 C11 C10 N2 173.1(5) .
N3 C11 C10 C9 170.4(5) .
C12 C11 C10 C9 -8.1(8) .
N2 C10 C9 C8 -0.7(8) .
C11 C10 C9 C8 -179.5(5) .
C10 C9 C8 C7 -0.1(10) .
C9 C8 C7 C6 0.5(9) .
C8 C7 C6 N2 -0.1(8) .
C8 C7 C6 C5 178.6(5) .
N2 C6 C5 N1 -1.8(6) .
C7 C6 C5 N1 179.5(5) .
N2 C6 C5 C4 178.9(4) .
C7 C6 C5 C4 0.2(7) .
N1 C5 C4 C3 -1.0(8) .
C6 C5 C4 C3 178.3(5) .
C5 C4 C3 C2 1.7(9) .
C4 C3 C2 C1 -1.6(10) .
C3 C2 C1 N1 0.8(10) .
O2 C16 C17 C18 -178.8(5) .
O1 C16 C17 C18 4.7(7) .
O2 C16 C17 C22 3.1(7) .
O1 C16 C17 C22 -173.4(5) .
C22 C17 C18 C19 1.3(8) .
C16 C17 C18 C19 -176.8(5) .
C17 C18 C19 C20 0.7(9) .
C18 C19 C20 C21 -2.6(10) .
C18 C19 C20 Br1 177.6(4) .
C19 C20 C21 C22 2.6(10) .
Br1 C20 C21 C22 -177.7(5) .
C18 C17 C22 C21 -1.3(8) .
C16 C17 C22 C21 176.8(5) .
C20 C21 C22 C17 -0.6(10) .
O3 C23 C24 C29 -151.1(5) .
O4 C23 C24 C29 25.2(7) .
O3 C23 C24 C25 27.0(7) .
O4 C23 C24 C25 -156.7(5) .
C29 C24 C25 C26 1.0(9) .
C23 C24 C25 C26 -177.0(6) .
C24 C25 C26 C27 2.2(11) .
C25 C26 C27 C28 -3.4(12) .
C25 C26 C27 Br2 178.9(5) .
C26 C27 C28 C29 1.3(11) .
Br2 C27 C28 C29 178.9(5) .
C25 C24 C29 C28 -3.2(9) .
C23 C24 C29 C28 174.9(5) .
C27 C28 C29 C24 2.0(9) .
O5 C30 C31 C32 -166.9(5) .
O6 C30 C31 C32 11.9(7) 3_657
O5 C30 C31 C36 10.6(7) .
O6 C30 C31 C36 -170.6(5) 3_657
C36 C31 C32 C33 -1.0(10) .
C30 C31 C32 C33 176.6(6) .
C31 C32 C33 C34 1.1(12) .
C32 C33 C34 C35 -0.3(12) .
C32 C33 C34 Br3 -177.1(6) .
C33 C34 C35 C36 -0.6(11) .
Br3 C34 C35 C36 176.1(5) .
C32 C31 C36 C35 0.0(9) .
C30 C31 C36 C35 -177.5(5) .
C34 C35 C36 C31 0.8(10) .
C12 C11 N3 C15 3.0(8) .
C10 C11 N3 C15 -175.5(5) .
C12 C11 N3 La01 -166.4(4) .
C10 C11 N3 La01 15.1(6) .
C14 C15 N3 C11 0.7(9) .
C14 C15 N3 La01 170.6(5) .
C7 C6 N2 C10 -0.7(7) .
C5 C6 N2 C10 -179.4(4) .
C7 C6 N2 La01 -179.0(4) .
C5 C6 N2 La01 2.3(5) .
C9 C10 N2 C6 1.1(7) .
C11 C10 N2 C6 179.9(4) .
C9 C10 N2 La01 179.4(4) .
C11 C10 N2 La01 -1.8(5) .
C2 C1 N1 C5 -0.2(8) .
C2 C1 N1 La01 -179.7(5) .
C4 C5 N1 C1 0.2(7) .
C6 C5 N1 C1 -179.1(4) .
C4 C5 N1 La01 179.7(4) .
C6 C5 N1 La01 0.4(6) .
O2 C16 O1 La01 25.5(9) .
C17 C16 O1 La01 -158.2(4) .
O4 C23 O3 La01 -5.9(5) .
C24 C23 O3 La01 170.3(4) .
O3 C23 O4 La01 5.9(5) .
C24 C23 O4 La01 -170.2(4) .
O6 C30 O5 La01 -74.0(7) 3_657
C31 C30 O5 La01 104.7(5) .
