#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/73/2017326.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2017326
loop_
_publ_author_name
'Lipstman, Sophia'
'Goldberg, Israel'
_publ_section_title
;
 Hydrogen-bonded three-dimensional network of a lanthanum(III)
 exocyclic complex with 5,10,15,20-tetra-4-pyridylporphyrin
;
_journal_coeditor_code           FA3203
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m371
_journal_page_last               m373
_journal_paper_doi               10.1107/S0108270109034532
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[La (N O3)4 (C40 H27 N8) (H2 O)2] , 3C6 H4 Cl2'
_chemical_formula_moiety         'C40 H31 La N12 O14 , 3C6 H4 Cl2'
_chemical_formula_sum            'C58 H43 Cl6 La N12 O14'
_chemical_formula_weight         1483.65
_chemical_name_systematic
;
diaquatetranitrato[5-(pyridinium-4-yl)-10,15,20-tri-4-
pyridylporphyrin]lanthanum(III) 1,2-dichlorobenzene trisolvate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.9840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1527(3)
_cell_length_b                   28.5415(6)
_cell_length_c                   13.5331(2)
_cell_measurement_reflns_used    10292
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.41
_cell_volume                     6099.36(19)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and Mercury (Macrae et al.,
2006)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1994)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '1° φ and ω'
_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  0.0910
_diffrn_reflns_av_sigmaI/netI    0.1117
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            36533
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  0.9113
_exptl_absorpt_correction_T_min  0.7979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.772
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         10767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0704P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1478
_reflns_number_gt                6137
_reflns_number_total             10767
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fa3203.cif
_cod_data_source_block           I
_cod_original_cell_volume        6099.34(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017326
_cod_database_fobs_code          2017326
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La La1 0.96484(2) 0.756793(13) 0.32933(3) 0.02382(13) Uani d . 1 . .
C C1 0.6931(4) 0.9992(2) -0.2023(5) 0.0315(17) Uani d . 1 . .
C C2 0.7806(4) 0.9892(2) -0.1356(5) 0.0302(16) Uani d . 1 . .
H H2 0.8282 1.0083 -0.1266 0.036 Uiso calc R 1 . .
C C3 0.7811(4) 0.9475(2) -0.0887(5) 0.0318(16) Uani d . 1 . .
H H3 0.8294 0.9311 -0.0412 0.038 Uiso calc R 1 . .
C C4 0.6927(4) 0.9325(2) -0.1251(5) 0.0263(15) Uani d . 1 . .
C C5 0.6669(4) 0.8901(2) -0.0909(5) 0.0304(16) Uani d . 1 . .
C C6 0.5843(4) 0.8735(2) -0.1270(5) 0.0274(15) Uani d . 1 . .
C C7 0.5562(4) 0.8323(2) -0.0911(5) 0.0290(16) Uani d . 1 . .
H H7 0.5913 0.8105 -0.0400 0.035 Uiso calc R 1 . .
C C8 0.4699(4) 0.8295(2) -0.1427(5) 0.0311(16) Uani d . 1 . .
H H8 0.4349 0.8052 -0.1349 0.037 Uiso calc R 1 . .
C C9 0.4420(4) 0.8699(2) -0.2109(5) 0.0269(16) Uani d . 1 . .
C C10 0.3577(4) 0.8822(2) -0.2744(5) 0.0263(15) Uani d . 1 . .
C C11 0.3310(4) 0.9235(2) -0.3345(5) 0.0298(16) Uani d . 1 . .
C C12 0.2440(4) 0.9352(2) -0.3940(5) 0.0332(17) Uani d . 1 . .
H H12 0.1959 0.9171 -0.3997 0.040 Uiso calc R 1 . .
C C13 0.2437(4) 0.9773(2) -0.4408(5) 0.0358(18) Uani d . 1 . .
H H13 0.1954 0.9947 -0.4847 0.043 Uiso calc R 1 . .
C C14 0.3310(4) 0.9905(2) -0.4107(5) 0.0305(16) Uani d . 1 . .
C C15 0.3563(4) 1.0312(2) -0.4475(5) 0.0278(16) Uani d . 1 . .
C C16 0.4414(4) 1.0450(2) -0.4221(5) 0.0283(16) Uani d . 1 . .
C C17 0.4694(5) 1.0875(2) -0.4535(6) 0.0403(18) Uani d . 1 . .
H H17 0.4339 1.1105 -0.5005 0.048 Uiso calc R 1 . .
C C18 0.5541(5) 1.0898(2) -0.4057(5) 0.0368(18) Uani d . 1 . .
H H18 0.5890 1.1141 -0.4137 0.044 Uiso calc R 1 . .
C C19 0.5827(4) 1.0485(2) -0.3400(5) 0.0310(16) Uani d . 1 . .
C C20 0.6649(4) 1.0385(2) -0.2702(5) 0.0249(15) Uani d . 1 . .
N N21 0.6414(3) 0.96361(18) -0.1954(4) 0.0272(13) Uani d . 1 . .
H H21 0.5861 0.9616 -0.2297 0.033 Uiso calc PR 0.50 . .
N N22 0.5131(3) 0.89485(18) -0.2010(4) 0.0257(12) Uani d . 1 . .
H H22 0.5133 0.9207 -0.2364 0.031 Uiso calc PR 0.50 . .
N N23 0.3832(3) 0.95724(18) -0.3455(4) 0.0283(13) Uani d . 1 . .
H H23 0.4389 0.9575 -0.3167 0.034 Uiso calc PR 0.50 . .
N N24 0.5112(3) 1.02204(18) -0.3552(4) 0.0251(13) Uani d . 1 . .
H H24 0.5111 0.9945 -0.3259 0.030 Uiso calc PR 0.50 . .
C C25 0.7346(4) 0.8620(2) -0.0057(5) 0.0245(15) Uani d . 1 . .
C C26 0.7812(4) 0.8812(2) 0.0936(5) 0.0312(16) Uani d . 1 . .
H H26 0.7719 0.9128 0.1084 0.037 Uiso calc R 1 . .
C C27 0.8415(4) 0.8545(2) 0.1713(5) 0.0306(16) Uani d . 1 . .
H H27 0.8741 0.8690 0.2379 0.037 Uiso calc R 1 . .
N N28 0.8567(3) 0.80923(18) 0.1582(4) 0.0229(12) Uani d . 1 . .
C C29 0.8109(4) 0.7906(2) 0.0612(5) 0.0257(15) Uani d . 1 . .
H H29 0.8207 0.7587 0.0492 0.031 Uiso calc R 1 . .
C C30 0.7503(4) 0.8151(2) -0.0220(5) 0.0292(16) Uani d . 1 . .
H H30 0.7200 0.8002 -0.0890 0.035 Uiso calc R 1 . .
C C31 0.2919(4) 0.8492(2) -0.2720(5) 0.0298(16) Uani d . 1 . .
C C32 0.2894(4) 0.8034(2) -0.3048(5) 0.0330(17) Uani d . 1 . .
H H32 0.3301 0.7923 -0.3307 0.040 Uiso calc R 1 . .
C C33 0.2273(4) 0.7732(2) -0.2999(5) 0.0328(17) Uani d . 1 . .
H H33 0.2274 0.7412 -0.3189 0.039 Uiso calc R 1 . .
N N34 0.1678(4) 0.7892(2) -0.2685(4) 0.0337(14) Uani d . 1 . .
H H34 0.124(4) 0.769(2) -0.265(5) 0.040 Uiso d . 1 . .
C C35 0.1678(4) 0.8342(3) -0.2368(5) 0.0390(18) Uani d . 1 . .
H H35 0.1240 0.8449 -0.2161 0.047 Uiso calc R 1 . .
C C36 0.2308(4) 0.8643(3) -0.2345(5) 0.0349(17) Uani d . 1 . .
H H36 0.2329 0.8952 -0.2076 0.042 Uiso calc R 1 . .
C C37 0.2895(4) 1.0649(2) -0.5100(5) 0.0276(15) Uani d . 1 . .
C C38 0.2398(4) 1.0856(2) -0.4621(5) 0.0395(19) Uani d . 1 . .
H H38 0.2482 1.0782 -0.3903 0.047 Uiso calc R 1 . .
C C39 0.1777(5) 1.1173(3) -0.5209(6) 0.045(2) Uani d . 1 . .
H H39 0.1426 1.1302 -0.4882 0.054 Uiso calc R 1 . .
N N40 0.1641(3) 1.13114(19) -0.6231(4) 0.0343(14) Uani d . 1 . .
C C41 0.2127(5) 1.1116(3) -0.6668(5) 0.0403(19) Uani d . 1 . .
H H41 0.2044 1.1203 -0.7379 0.048 Uiso calc R 1 . .
C C42 0.2747(5) 1.0794(2) -0.6147(6) 0.0393(18) Uani d . 1 . .
H H42 0.3080 1.0667 -0.6502 0.047 Uiso calc R 1 . .
C C43 0.7291(4) 1.0756(2) -0.2613(5) 0.0277(15) Uani d . 1 . .
C C44 0.7486(4) 1.0882(2) -0.3487(5) 0.0387(19) Uani d . 1 . .
H H44 0.7217 1.0728 -0.4157 0.046 Uiso calc R 1 . .
C C45 0.8079(5) 1.1235(3) -0.3372(6) 0.047(2) Uani d . 1 . .
H H45 0.8204 1.1316 -0.3976 0.057 Uiso calc R 1 . .
N N46 0.8480(3) 1.14660(18) -0.2450(4) 0.0330(14) Uani d . 1 . .
C C47 0.8298(4) 1.1342(2) -0.1615(5) 0.0318(17) Uani d . 1 . .
H H47 0.8577 1.1503 -0.0956 0.038 Uiso calc R 1 . .
C C48 0.7730(4) 1.0995(2) -0.1648(5) 0.0309(16) Uani d . 1 . .
H H48 0.7637 1.0917 -0.1021 0.037 Uiso calc R 1 . .
O O49 0.9432(3) 0.70262(14) 0.1751(3) 0.0306(11) Uani d . 1 . .
H H49A 0.9211 0.6782 0.1833 0.046 Uiso d R 1 . .
H H49B 0.9601 0.7028 0.1259 0.046 Uiso d R 1 . .
O O50 1.0480(3) 0.78081(14) 0.2141(3) 0.0258(10) Uani d . 1 . .
H H50A 1.0224 0.7826 0.1486 0.039 Uiso d R 1 . .
H H50B 1.0798 0.8035 0.2241 0.039 Uiso d R 1 . .
N N51 1.1563(4) 0.7302(2) 0.4536(4) 0.0349(15) Uani d . 1 . .
O O52 1.1402(3) 0.77285(19) 0.4364(4) 0.0444(13) Uani d . 1 . .
O O53 1.0945(3) 0.70162(17) 0.4164(4) 0.0397(12) Uani d . 1 . .
O O54 1.2283(3) 0.71593(18) 0.5071(4) 0.0482(13) Uani d . 1 . .
N N55 0.9465(3) 0.6708(2) 0.4579(4) 0.0302(13) Uani d . 1 . .
O O56 0.9616(3) 0.71280(15) 0.4953(3) 0.0289(10) Uani d . 1 . .
O O57 0.9306(3) 0.66620(15) 0.3602(3) 0.0325(11) Uani d . 1 . .
O O58 0.9498(3) 0.63734(16) 0.5159(4) 0.0363(12) Uani d . 1 . .
N N59 0.7864(4) 0.7722(2) 0.3193(5) 0.0384(15) Uani d . 1 . .
O O60 0.8031(3) 0.73672(16) 0.2765(4) 0.0347(11) Uani d . 1 . .
O O61 0.8476(3) 0.79993(17) 0.3710(3) 0.0384(12) Uani d . 1 . .
O O62 0.7142(3) 0.78075(19) 0.3121(5) 0.0586(15) Uani d . 1 . .
N N63 1.0287(4) 0.8411(2) 0.4778(5) 0.0372(15) Uani d . 1 . .
O O64 1.0108(3) 0.84371(16) 0.3791(3) 0.0338(11) Uani d . 1 . .
O O65 1.0160(3) 0.80242(16) 0.5148(3) 0.0356(12) Uani d . 1 . .
O O66 1.0573(3) 0.87437(19) 0.5371(4) 0.0550(15) Uani d . 1 . .
Cl Cl1 0.42251(15) 0.70342(8) -0.22617(16) 0.0626(6) Uani d . 1 . .
Cl Cl2 0.35825(13) 0.71216(8) -0.03930(17) 0.0607(6) Uani d . 1 . .
C C67 0.4937(5) 0.7063(2) -0.0949(6) 0.0441(19) Uani d . 1 . .
C C68 0.5817(6) 0.7047(3) -0.0686(10) 0.069(3) Uani d . 1 . .
H H68 0.6029 0.7031 -0.1237 0.082 Uiso calc R 1 . .
C C69 0.6377(6) 0.7054(3) 0.0394(10) 0.077(3) Uani d . 1 . .
H H69 0.6971 0.7045 0.0579 0.092 Uiso calc R 1 . .
C C70 0.6070(7) 0.7076(3) 0.1164(9) 0.078(3) Uani d . 1 . .
H H70 0.6462 0.7074 0.1891 0.093 Uiso calc R 1 . .
C C71 0.5237(6) 0.7100(3) 0.0968(7) 0.066(3) Uani d . 1 . .
H H71 0.5047 0.7117 0.1539 0.079 Uiso calc R 1 . .
C C72 0.4654(5) 0.7098(3) -0.0120(7) 0.048(2) Uani d . 1 . .
Cl Cl3 0.36970(14) 0.84834(9) 0.03135(17) 0.0676(7) Uani d . 1 . .
Cl Cl4 0.35418(17) 0.95703(9) -0.00892(19) 0.0787(8) Uani d . 1 . .
C C73 0.4599(6) 0.8831(4) 0.0853(6) 0.057(2) Uani d . 1 . .
C C74 0.5388(7) 0.8645(4) 0.1437(7) 0.078(3) Uani d . 1 . .
H H74 0.5447 0.8315 0.1527 0.094 Uiso calc R 1 . .
C C75 0.6076(6) 0.8918(5) 0.1880(6) 0.088(4) Uani d . 1 . .
H H75 0.6606 0.8781 0.2304 0.105 Uiso calc R 1 . .
C C76 0.6010(6) 0.9427(4) 0.1711(7) 0.068(3) Uani d . 1 . .
H H76 0.6490 0.9627 0.1996 0.081 Uiso calc R 1 . .
C C77 0.5230(7) 0.9595(4) 0.1131(7) 0.073(3) Uani d . 1 . .
H H77 0.5169 0.9924 0.1019 0.087 Uiso calc R 1 . .
C C78 0.4517(5) 0.9322(4) 0.0690(6) 0.067(3) Uani d . 1 . .
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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O49 La1 O50 . . 66.29(13) ?
O49 La1 O56 . . 112.12(13) ?
O50 La1 O56 . . 148.77(13) ?
O49 La1 O61 . . 126.68(14) ?
O50 La1 O61 . . 131.39(13) ?
O56 La1 O61 . . 76.20(13) ?
O49 La1 O53 . . 79.97(14) ?
O50 La1 O53 . . 81.84(13) ?
O56 La1 O53 . . 67.56(13) ?
O61 La1 O53 . . 141.73(13) ?
O49 La1 O64 . . 137.12(13) ?
O50 La1 O64 . . 73.81(13) ?
O56 La1 O64 . . 110.07(13) ?
O61 La1 O64 . . 71.06(14) ?
O53 La1 O64 . . 109.85(15) ?
O49 La1 O60 . . 80.95(14) ?
O50 La1 O60 . . 131.51(13) ?
O56 La1 O60 . . 75.77(13) ?
O61 La1 O60 . . 48.90(14) ?
O53 La1 O60 . . 127.79(15) ?
O64 La1 O60 . . 117.08(14) ?
O49 La1 O65 . . 167.68(14) ?
O50 La1 O65 . . 112.57(13) ?
O56 La1 O65 . . 61.93(13) ?
O61 La1 O65 . . 63.96(14) ?
O53 La1 O65 . . 87.72(15) ?
O64 La1 O65 . . 48.29(13) ?
O60 La1 O65 . . 106.67(14) ?
O49 La1 O57 . . 64.58(12) ?
O50 La1 O57 . . 123.25(12) ?
O56 La1 O57 . . 47.74(12) ?
O61 La1 O57 . . 100.67(14) ?
O53 La1 O57 . . 63.42(14) ?
O64 La1 O57 . . 157.72(13) ?
O60 La1 O57 . . 64.46(14) ?
O65 La1 O57 . . 109.43(13) ?
O49 La1 N28 . . 78.71(14) ?
O50 La1 N28 . . 72.51(13) ?
O56 La1 N28 . . 138.71(13) ?
O61 La1 N28 . . 66.67(13) ?
O53 La1 N28 . . 151.60(13) ?
O64 La1 N28 . . 74.86(14) ?
O60 La1 N28 . . 66.54(14) ?
O65 La1 N28 . . 113.04(15) ?
O57 La1 N28 . . 121.83(14) ?
O49 La1 O52 . . 108.02(14) ?
O50 La1 O52 . . 62.45(13) ?
O56 La1 O52 . . 90.74(14) ?
O61 La1 O52 . . 124.86(15) ?
O53 La1 O52 . . 46.68(15) ?
O64 La1 O52 . . 63.82(15) ?
O60 La1 O52 . . 166.03(14) ?
O65 La1 O52 . . 62.73(14) ?
O57 La1 O52 . . 109.05(14) ?
N28 La1 O52 . . 124.94(15) ?
O49 La1 N59 . . 103.50(15) ?
O50 La1 N59 . . 135.86(14) ?
O56 La1 N59 . . 75.36(14) ?
O61 La1 N59 . . 24.70(14) ?
O53 La1 N59 . . 140.82(15) ?
O64 La1 N59 . . 94.08(16) ?
O60 La1 N59 . . 24.22(14) ?
O65 La1 N59 . . 85.79(15) ?
O57 La1 N59 . . 82.58(15) ?
N28 La1 N59 . . 63.35(14) ?
O52 La1 N59 . . 148.42(15) ?
N21 C1 C20 . . 124.5(6) ?
N21 C1 C2 . . 110.5(6) ?
C20 C1 C2 . . 124.9(6) ?
C3 C2 C1 . . 106.5(6) ?
C3 C2 H2 . . 126.8 ?
C1 C2 H2 . . 126.8 ?
C2 C3 C4 . . 106.6(6) ?
C2 C3 H3 . . 126.7 ?
C4 C3 H3 . . 126.7 ?
N21 C4 C5 . . 126.0(6) ?
N21 C4 C3 . . 110.4(5) ?
C5 C4 C3 . . 123.5(6) ?
C6 C5 C4 . . 125.3(6) ?
C6 C5 C25 . . 117.5(6) ?
C4 C5 C25 . . 117.1(6) ?
N22 C6 C5 . . 126.6(6) ?
N22 C6 C7 . . 106.8(5) ?
C5 C6 C7 . . 126.5(6) ?
C8 C7 C6 . . 108.4(6) ?
C8 C7 H7 . . 125.8 ?
C6 C7 H7 . . 125.8 ?
C7 C8 C9 . . 107.7(6) ?
C7 C8 H8 . . 126.1 ?
C9 C8 H8 . . 126.1 ?
N22 C9 C10 . . 126.2(6) ?
N22 C9 C8 . . 107.0(5) ?
C10 C9 C8 . . 126.8(6) ?
C11 C10 C9 . . 126.1(6) ?
C11 C10 C31 . . 117.9(6) ?
C9 C10 C31 . . 115.9(5) ?
N23 C11 C10 . . 125.3(6) ?
N23 C11 C12 . . 111.0(6) ?
C10 C11 C12 . . 123.7(6) ?
C13 C12 C11 . . 106.4(6) ?
C13 C12 H12 . . 126.8 ?
C11 C12 H12 . . 126.8 ?
C12 C13 C14 . . 106.6(6) ?
C12 C13 H13 . . 126.7 ?
C14 C13 H13 . . 126.7 ?
N23 C14 C15 . . 126.2(6) ?
N23 C14 C13 . . 110.4(6) ?
C15 C14 C13 . . 123.3(6) ?
C14 C15 C16 . . 125.3(6) ?
C14 C15 C37 . . 117.7(6) ?
C16 C15 C37 . . 116.7(6) ?
N24 C16 C15 . . 125.7(6) ?
N24 C16 C17 . . 107.3(6) ?
C15 C16 C17 . . 126.7(6) ?
C18 C17 C16 . . 108.9(6) ?
C18 C17 H17 . . 125.6 ?
C16 C17 H17 . . 125.6 ?
C17 C18 C19 . . 107.6(6) ?
C17 C18 H18 . . 126.2 ?
C19 C18 H18 . . 126.2 ?
C20 C19 N24 . . 126.5(6) ?
C20 C19 C18 . . 126.8(6) ?
N24 C19 C18 . . 106.6(6) ?
C19 C20 C1 . . 127.3(6) ?
C19 C20 C43 . . 115.4(6) ?
C1 C20 C43 . . 117.1(6) ?
C4 N21 C1 . . 105.9(5) ?
C4 N21 H21 . . 127.0 ?
C1 N21 H21 . . 127.0 ?
C9 N22 C6 . . 110.0(5) ?
C9 N22 H22 . . 125.0 ?
C6 N22 H22 . . 125.0 ?
C11 N23 C14 . . 105.6(5) ?
C11 N23 H23 . . 127.2 ?
C14 N23 H23 . . 127.2 ?
C16 N24 C19 . . 109.5(5) ?
C16 N24 H24 . . 125.2 ?
C19 N24 H24 . . 125.2 ?
C26 C25 C30 . . 117.3(6) ?
C26 C25 C5 . . 120.9(6) ?
C30 C25 C5 . . 121.7(6) ?
C27 C26 C25 . . 119.9(6) ?
C27 C26 H26 . . 120.0 ?
C25 C26 H26 . . 120.0 ?
N28 C27 C26 . . 123.8(6) ?
N28 C27 H27 . . 118.1 ?
C26 C27 H27 . . 118.1 ?
C27 N28 C29 . . 116.0(5) ?
C27 N28 La1 . . 120.7(4) ?
C29 N28 La1 . . 123.1(4) ?
N28 C29 C30 . . 124.0(6) ?
N28 C29 H29 . . 118.0 ?
C30 C29 H29 . . 118.0 ?
C29 C30 C25 . . 118.9(6) ?
C29 C30 H30 . . 120.5 ?
C25 C30 H30 . . 120.5 ?
C32 C31 C36 . . 118.4(6) ?
C32 C31 C10 . . 121.8(6) ?
C36 C31 C10 . . 119.8(6) ?
C31 C32 C33 . . 120.1(6) ?
C31 C32 H32 . . 120.0 ?
C33 C32 H32 . . 120.0 ?
N34 C33 C32 . . 120.1(7) ?
N34 C33 H33 . . 120.0 ?
C32 C33 H33 . . 120.0 ?
C33 N34 C35 . . 121.4(6) ?
C33 N34 H34 . . 121(4) ?
C35 N34 H34 . . 117(4) ?
N34 C35 C36 . . 120.3(6) ?
N34 C35 H35 . . 119.9 ?
C36 C35 H35 . . 119.9 ?
C35 C36 C31 . . 119.6(7) ?
C35 C36 H36 . . 120.2 ?
C31 C36 H36 . . 120.2 ?
C38 C37 C42 . . 116.4(6) ?
C38 C37 C15 . . 119.3(6) ?
C42 C37 C15 . . 124.3(6) ?
C39 C38 C37 . . 118.9(6) ?
C39 C38 H38 . . 120.5 ?
C37 C38 H38 . . 120.5 ?
N40 C39 C38 . . 124.0(6) ?
N40 C39 H39 . . 118.0 ?
C38 C39 H39 . . 118.0 ?
C41 N40 C39 . . 116.2(6) ?
N40 C41 C42 . . 123.4(6) ?
N40 C41 H41 . . 118.3 ?
C42 C41 H41 . . 118.3 ?
C41 C42 C37 . . 121.0(6) ?
C41 C42 H42 . . 119.5 ?
C37 C42 H42 . . 119.5 ?
C44 C43 C48 . . 116.4(6) ?
C44 C43 C20 . . 121.7(6) ?
C48 C43 C20 . . 121.9(5) ?
C43 C44 C45 . . 119.8(6) ?
C43 C44 H44 . . 120.1 ?
C45 C44 H44 . . 120.1 ?
N46 C45 C44 . . 123.0(6) ?
N46 C45 H45 . . 118.5 ?
C44 C45 H45 . . 118.5 ?
C47 N46 C45 . . 117.0(6) ?
N46 C47 C48 . . 124.1(6) ?
N46 C47 H47 . . 117.9 ?
C48 C47 H47 . . 117.9 ?
C47 C48 C43 . . 119.7(6) ?
C47 C48 H48 . . 120.2 ?
C43 C48 H48 . . 120.2 ?
La1 O49 H49A . . 109.7 ?
La1 O49 H49B . . 133.3 ?
H49A O49 H49B . . 116.2 ?
La1 O50 H50A . . 118.6 ?
La1 O50 H50B . . 126.6 ?
H50A O50 H50B . . 99.7 ?
O54 N51 O52 . . 121.9(6) ?
O54 N51 O53 . . 120.6(6) ?
O52 N51 O53 . . 117.4(6) ?
N51 O52 La1 . . 92.9(4) ?
N51 O53 La1 . . 102.9(4) ?
O58 N55 O57 . . 122.3(6) ?
O58 N55 O56 . . 121.5(5) ?
O57 N55 O56 . . 116.1(5) ?
N55 O56 La1 . . 100.4(3) ?
N55 O57 La1 . . 95.3(3) ?
O62 N59 O60 . . 121.9(6) ?
O62 N59 O61 . . 120.5(6) ?
O60 N59 O61 . . 117.6(5) ?
O62 N59 La1 . . 176.4(5) ?
O60 N59 La1 . . 59.7(3) ?
O61 N59 La1 . . 58.0(3) ?
N59 O60 La1 . . 96.0(4) ?
N59 O61 La1 . . 97.3(4) ?
O66 N63 O64 . . 121.7(6) ?
O66 N63 O65 . . 120.5(6) ?
O64 N63 O65 . . 117.8(5) ?
O66 N63 La1 . . 177.4(5) ?
O64 N63 La1 . . 57.9(3) ?
O65 N63 La1 . . 60.0(3) ?
N63 O64 La1 . . 98.2(4) ?
N63 O65 La1 . . 95.7(3) ?
C72 C67 C68 . . 118.4(8) ?
C72 C67 Cl1 . . 120.5(6) ?
C68 C67 Cl1 . . 121.1(7) ?
C69 C68 C67 . . 119.6(9) ?
C69 C68 H68 . . 120.2 ?
C67 C68 H68 . . 120.2 ?
C70 C69 C68 . . 119.6(9) ?
C70 C69 H69 . . 120.2 ?
C68 C69 H69 . . 120.2 ?
C69 C70 C71 . . 123.8(10) ?
C69 C70 H70 . . 118.1 ?
C71 C70 H70 . . 118.1 ?
C70 C71 C72 . . 117.8(9) ?
C70 C71 H71 . . 121.1 ?
C72 C71 H71 . . 121.1 ?
C67 C72 C71 . . 120.8(8) ?
C67 C72 Cl2 . . 120.4(6) ?
C71 C72 Cl2 . . 118.8(7) ?
C74 C73 C78 . . 119.0(8) ?
C74 C73 Cl3 . . 122.2(8) ?
C78 C73 Cl3 . . 118.8(8) ?
C75 C74 C73 . . 121.8(12) ?
C75 C74 H74 . . 119.1 ?
C73 C74 H74 . . 119.1 ?
C74 C75 C76 . . 120.2(11) ?
C74 C75 H75 . . 119.9 ?
C76 C75 H75 . . 119.9 ?
C77 C76 C75 . . 116.2(10) ?
C77 C76 H76 . . 121.9 ?
C75 C76 H76 . . 121.9 ?
C76 C77 C78 . . 124.2(11) ?
C76 C77 H77 . . 117.9 ?
C78 C77 H77 . . 117.9 ?
C77 C78 C73 . . 118.5(9) ?
C77 C78 Cl4 . . 120.8(10) ?
C73 C78 Cl4 . . 120.6(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
La1 O49 . 2.506(4) yes
La1 O50 . 2.583(4) yes
La1 O56 . 2.593(4) yes
La1 O61 . 2.601(4) yes
La1 O53 . 2.602(5) yes
La1 O64 . 2.611(4) yes
La1 O60 . 2.643(4) yes
La1 O65 . 2.654(4) yes
La1 O57 . 2.720(4) yes
La1 N28 . 2.773(5) yes
La1 O52 . 2.820(5) yes
La1 N59 . 3.043(6) ?
C1 N21 . 1.375(8) ?
C1 C20 . 1.411(9) ?
C1 C2 . 1.446(9) ?
C2 C3 . 1.345(9) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.464(9) ?
C3 H3 . 0.9500 ?
C4 N21 . 1.348(8) ?
C4 C5 . 1.426(9) ?
C5 C6 . 1.389(8) ?
C5 C25 . 1.508(9) ?
C6 N22 . 1.382(8) ?
C6 C7 . 1.427(9) ?
C7 C8 . 1.370(9) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.436(9) ?
C8 H8 . 0.9500 ?
C9 N22 . 1.373(7) ?
C9 C10 . 1.409(8) ?
C10 C11 . 1.402(9) ?
C10 C31 . 1.480(9) ?
C11 N23 . 1.363(8) ?
C11 C12 . 1.432(9) ?
C12 C13 . 1.356(9) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.440(9) ?
C13 H13 . 0.9500 ?
C14 N23 . 1.365(8) ?
C14 C15 . 1.398(9) ?
C15 C16 . 1.419(9) ?
C15 C37 . 1.482(9) ?
C16 N24 . 1.355(8) ?
C16 C17 . 1.429(9) ?
C17 C18 . 1.341(9) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.440(9) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.386(9) ?
C19 N24 . 1.386(8) ?
C20 C43 . 1.499(8) ?
N21 H21 . 0.8800 ?
N22 H22 . 0.8800 ?
N23 H23 . 0.8800 ?
N24 H24 . 0.8800 ?
C25 C26 . 1.381(8) ?
C25 C30 . 1.401(9) ?
C26 C27 . 1.380(9) ?
C26 H26 . 0.9500 ?
C27 N28 . 1.344(8) ?
C27 H27 . 0.9500 ?
N28 C29 . 1.348(7) ?
C29 C30 . 1.386(8) ?
C29 H29 . 0.9500 ?
C30 H30 . 0.9500 ?
C31 C32 . 1.377(9) ?
C31 C36 . 1.399(9) ?
C32 C33 . 1.390(9) ?
C32 H32 . 0.9500 ?
C33 N34 . 1.330(8) ?
C33 H33 . 0.9500 ?
N34 C35 . 1.352(9) ?
N34 H34 . 0.96(7) ?
C35 C36 . 1.373(9) ?
C35 H35 . 0.9500 ?
C36 H36 . 0.9500 ?
C37 C38 . 1.388(9) ?
C37 C42 . 1.400(9) ?
C38 C39 . 1.387(9) ?
C38 H38 . 0.9500 ?
C39 N40 . 1.367(8) ?
C39 H39 . 0.9500 ?
N40 C41 . 1.319(8) ?
C41 C42 . 1.375(9) ?
C41 H41 . 0.9500 ?
C42 H42 . 0.9500 ?
C43 C44 . 1.396(8) ?
C43 C48 . 1.402(9) ?
C44 C45 . 1.397(9) ?
C44 H44 . 0.9500 ?
C45 N46 . 1.339(8) ?
C45 H45 . 0.9500 ?
N46 C47 . 1.333(8) ?
C47 C48 . 1.377(9) ?
C47 H47 . 0.9500 ?
C48 H48 . 0.9500 ?
O49 H49A . 0.8213 ?
O49 H49B . 0.8232 ?
O50 H50A . 0.8230 ?
O50 H50B . 0.8225 ?
N51 O54 . 1.232(7) ?
N51 O52 . 1.250(7) ?
N51 O53 . 1.274(7) ?
N55 O58 . 1.223(6) ?
N55 O57 . 1.248(6) ?
N55 O56 . 1.288(6) ?
N59 O62 . 1.228(7) ?
N59 O60 . 1.256(7) ?
N59 O61 . 1.282(7) ?
N63 O66 . 1.216(7) ?
N63 O64 . 1.251(6) ?
N63 O65 . 1.266(7) ?
Cl1 C67 . 1.720(8) ?
Cl2 C72 . 1.729(8) ?
C67 C72 . 1.389(10) ?
C67 C68 . 1.411(11) ?
C68 C69 . 1.401(13) ?
C68 H68 . 0.9500 ?
C69 C70 . 1.340(13) ?
C69 H69 . 0.9500 ?
C70 C71 . 1.349(12) ?
C70 H70 . 0.9500 ?
C71 C72 . 1.421(11) ?
C71 H71 . 0.9500 ?
Cl3 C73 . 1.740(9) ?
Cl4 C78 . 1.743(10) ?
C73 C74 . 1.380(13) ?
C73 C78 . 1.415(13) ?
C74 C75 . 1.343(12) ?
C74 H74 . 0.9500 ?
C75 C76 . 1.469(14) ?
C75 H75 . 0.9500 ?
C76 C77 . 1.347(12) ?
C76 H76 . 0.9500 ?
C77 C78 . 1.375(11) ?
C77 H77 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N34 H34 O50 4_475 0.96(7) 1.88(7) 2.810(7) 163(6)
O49 H49A N40 2_644 0.82 1.92 2.652(7) 148
O49 H49B O65 4_575 0.82 2.08 2.899(5) 172
O50 H50A O56 4_575 0.82 1.93 2.751(6) 179
O50 H50B N46 3_775 0.82 1.84 2.658(6) 179
