#------------------------------------------------------------------------------
#$Date: 2021-10-05 12:59:01 +0300 (Tue, 05 Oct 2021) $
#$Revision: 269558 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/48/1564816.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_1564816
loop_
_publ_author_name
'Maleev, A. A.'
'Trofimova, O.Yu.'
'Pushkarev, A.P.'
'Somov, N.V.'
'Travkin, V.V.'
'Pakhomov, G.L.'
'Piskunov, A.V.'
'Bochkareva, M.N.'
_publ_section_title
;
 Photovoltaic Properties of Zn, Al, La, Sm, and Yb Complexes with
 o-Iminobenzoquinone Ligands
;
_journal_issue                   7-8
_journal_name_full
;
 Nanotechnologies in Russia
;
_journal_page_first              613
_journal_page_last               620
_journal_paper_doi               10.1134/S1995078015040138
_journal_volume                  10
_journal_year                    2015
_chemical_formula_sum            'C84 H120 La N3 O6'
_chemical_formula_weight         1406.73
_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   geom
_audit_creation_date             2014-12-22T12:51:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.5511(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.53204(18)
_cell_length_b                   28.1457(3)
_cell_length_c                   23.0424(3)
_cell_measurement_temperature    298(2)
_cell_volume                     8494.6(2)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
        (compiled Apr 21 2008,18:23:10)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
        (compiled Apr 21 2008,18:23:10)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
        (compiled Apr 21 2008,18:23:10)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.0302
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21624
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        44.767
_diffrn_reflns_theta_max         44.767
_diffrn_reflns_theta_min         3.714
_exptl_absorpt_coefficient_mu    4.251
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.8456
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        Sheldrick, G.M. (anon) SHELX97 Release 97-2 (1998)
        I/sigma threshold for reflections     =   5.000
        Delta(U)/lambda**2                    =   0.000
        Highest even order spherical harmonic =       6
        Highest odd  order spherical harmonic =       3
;
_exptl_crystal_density_diffrn    1.1
_exptl_crystal_description       prism
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.2
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         6697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0460P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0655
_reflns_Friedel_coverage         0
_reflns_number_gt                5494
_reflns_number_total             6697
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            tmpg7h98gb4
_cod_data_source_block           c5_(ono)3la
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1564816
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_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
La1 La 0.94649(2) 0.70041(2) 0.82168(2) 0.04370(11) Uani 1 1 d . . . . .
O1 O 1.0795(2) 0.64082(9) 0.82118(12) 0.0607(7) Uani 1 1 d . . . . .
O2 O 1.00693(18) 0.73048(9) 0.73440(12) 0.0579(7) Uani 1 1 d . . . . .
O3 O 1.09744(18) 0.74755(9) 0.87525(11) 0.0565(7) Uani 1 1 d . . . . .
O4 O 0.83495(19) 0.62980(8) 0.81380(11) 0.0560(7) Uani 1 1 d . . . . .
O5 O 0.78177(19) 0.73768(10) 0.77072(11) 0.0635(7) Uani 1 1 d . . . . .
O6 O 0.87868(18) 0.71463(9) 0.91142(12) 0.0564(7) Uani 1 1 d . . . . .
N1 N 0.8863(2) 0.65550(10) 0.71515(12) 0.0455(8) Uani 1 1 d . . . . .
N2 N 0.9311(3) 0.79617(10) 0.82352(12) 0.0460(8) Uani 1 1 d . . . . .
N3 N 1.0229(3) 0.64984(10) 0.92242(12) 0.0449(8) Uani 1 1 d . . . . .
C1 C 0.6524(3) 0.79538(18) 0.76063(18) 0.0632(12) Uani 1 1 d . . . . .
C2 C 0.8055(3) 0.62627(13) 0.70822(18) 0.0474(10) Uani 1 1 d . . . . .
C3 C 1.1081(3) 0.79179(16) 0.86745(15) 0.0478(10) Uani 1 1 d . . . . .
C4 C 1.1865(3) 0.61529(12) 0.97962(18) 0.0534(11) Uani 1 1 d . . . . .
H4 H 1.1705 0.6185 1.0164 0.064 Uiso 1 1 calc R U . . .
C5 C 1.2062(3) 0.81501(16) 0.88739(16) 0.0520(11) Uani 1 1 d . . . . .
C6 C 0.7370(3) 0.61304(13) 0.65312(17) 0.0524(10) Uani 1 1 d . . . . .
H6 H 0.7502 0.6227 0.6172 0.063 Uiso 1 1 calc R U . . .
C7 C 0.8977(4) 0.60980(16) 1.03810(18) 0.0638(12) Uani 1 1 d . . . . .
C8 C 1.2326(3) 0.60016(14) 0.8672(2) 0.0602(11) Uani 1 1 d . . . . .
C9 C 1.1389(3) 0.62450(13) 0.8684(2) 0.0530(11) Uani 1 1 d . . . . .
C10 C 1.1129(3) 0.62836(13) 0.92623(19) 0.0489(10) Uani 1 1 d . . . . .
C11 C 0.7581(3) 0.77977(17) 0.78022(17) 0.0546(11) Uani 1 1 d . . . . .
C12 C 1.1260(4) 0.89049(14) 0.84437(18) 0.0625(12) Uani 1 1 d . . . . .
C13 C 1.0640(3) 0.68862(16) 0.60132(19) 0.0625(12) Uani 1 1 d . . . . .
H13 H 1.1023 0.6969 0.5745 0.075 Uiso 1 1 calc R U . . .
C14 C 0.8361(3) 0.81397(14) 0.80971(17) 0.0503(10) Uani 1 1 d . . . . .
C15 C 1.0195(3) 0.82059(14) 0.83892(16) 0.0469(10) Uani 1 1 d . . . . .
C16 C 0.8062(4) 0.85960(15) 0.82536(16) 0.0616(11) Uani 1 1 d . . . . .
H16 H 0.8556 0.8808 0.8457 0.074 Uiso 1 1 calc R U . . .
C17 C 1.0330(3) 0.86976(15) 0.82696(16) 0.0565(11) Uani 1 1 d . . . . .
H17 H 0.9771 0.8877 0.8069 0.068 Uiso 1 1 calc R U . . .
C18 C 0.9679(3) 0.61115(14) 1.00479(18) 0.0572(11) Uani 1 1 d . . . . .
H18 H 1.0179 0.5878 1.0102 0.069 Uiso 1 1 calc R U . . .
C19 C 0.9658(3) 0.64786(14) 0.96174(17) 0.0459(10) Uani 1 1 d . . . . .
C20 C 0.9477(3) 0.63371(13) 0.62672(18) 0.0545(11) Uani 1 1 d . . . . .
H20 H 0.9083 0.6063 0.6193 0.065 Uiso 1 1 calc R U . . .
C21 C 1.0112(3) 0.64406(15) 0.59138(17) 0.0596(11) Uani 1 1 d . . . . .
C22 C 1.2997(3) 0.78613(15) 0.92099(19) 0.0649(12) Uani 1 1 d . . . . .
C23 C 1.2032(3) 0.76690(16) 0.71409(19) 0.0858(14) Uani 1 1 d . . . . .
H23A H 1.2389 0.7967 0.719 0.129 Uiso 1 1 calc R U . . .
H23B H 1.1716 0.7624 0.7466 0.129 Uiso 1 1 calc R U . . .
H23C H 1.2505 0.7415 0.7139 0.129 Uiso 1 1 calc R U . . .
C24 C 0.6332(3) 0.8402(2) 0.7771(2) 0.0761(14) Uani 1 1 d . . . . .
H24 H 0.5659 0.8506 0.7652 0.091 Uiso 1 1 calc R U . . .
C25 C 1.0635(3) 0.72001(14) 0.64615(19) 0.0518(11) Uani 1 1 d . . . . .
C26 C 0.9399(3) 0.66396(14) 0.67495(18) 0.0476(10) Uani 1 1 d . . . . .
C27 C 0.9754(6) 0.5351(2) 1.0889(4) 0.255(5) Uani 1 1 d . . . . .
H27A H 1.0366 0.5525 1.1065 0.382 Uiso 1 1 calc R U . . .
H27B H 0.9668 0.5101 1.1157 0.382 Uiso 1 1 calc R U . . .
H27C H 0.9803 0.5215 1.0515 0.382 Uiso 1 1 calc R U . . .
C28 C 0.7885(5) 0.5425(2) 1.0510(3) 0.192(4) Uani 1 1 d . . . . .
H28A H 0.7336 0.565 1.045 0.288 Uiso 1 1 calc R U . . .
H28B H 0.7911 0.5291 1.0131 0.288 Uiso 1 1 calc R U . . .
H28C H 0.7776 0.5177 1.0773 0.288 Uiso 1 1 calc R U . . .
C29 C 1.0470(4) 0.80806(15) 0.6551(2) 0.0997(16) Uani 1 1 d . . . . .
H29A H 0.9954 0.8083 0.6179 0.15 Uiso 1 1 calc R U . . .
H29B H 1.0155 0.8039 0.6878 0.15 Uiso 1 1 calc R U . . .
H29C H 1.0835 0.8376 0.6599 0.15 Uiso 1 1 calc R U . . .
C30 C 1.1213(3) 0.76711(16) 0.65488(18) 0.0664(12) Uani 1 1 d . . . . .
C31 C 1.2096(3) 0.86178(18) 0.87567(17) 0.0634(12) Uani 1 1 d . . . . .
H31 H 1.2724 0.8768 0.8892 0.076 Uiso 1 1 calc R U . . .
C32 C 1.2796(3) 0.59820(13) 0.9781(2) 0.0588(11) Uani 1 1 d . . . . .
C33 C 0.5665(3) 0.57877(15) 0.59458(18) 0.0676(12) Uani 1 1 d . . . . .
C34 C 1.3337(3) 0.59689(16) 1.09174(19) 0.1014(16) Uani 1 1 d . . . . .
H34A H 1.3913 0.5925 1.1254 0.152 Uiso 1 1 calc R U . . .
H34B H 1.3057 0.628 1.0934 0.152 Uiso 1 1 calc R U . . .
H34C H 1.2827 0.5734 1.0928 0.152 Uiso 1 1 calc R U . . .
C35 C 1.2545(3) 0.58938(16) 0.8061(2) 0.0727(13) Uani 1 1 d . . . . .
C36 C 1.3213(3) 0.74535(15) 0.8824(2) 0.0899(15) Uani 1 1 d . . . . .
H36A H 1.3338 0.7579 0.8461 0.135 Uiso 1 1 calc R U . . .
H36B H 1.3803 0.7281 0.9041 0.135 Uiso 1 1 calc R U . . .
H36C H 1.2635 0.7244 0.8727 0.135 Uiso 1 1 calc R U . . .
C37 C 0.8271(3) 0.64874(18) 1.03160(18) 0.0649(12) Uani 1 1 d . . . . .
H37 H 0.7826 0.6487 1.0565 0.078 Uiso 1 1 calc R U . . .
C38 C 1.1751(4) 0.77578(17) 0.6041(2) 0.1163(19) Uani 1 1 d . . . . .
H38A H 1.1252 0.7761 0.5662 0.174 Uiso 1 1 calc R U . . .
H38B H 1.2099 0.8058 0.6102 0.174 Uiso 1 1 calc R U . . .
H38C H 1.2235 0.7508 0.6042 0.174 Uiso 1 1 calc R U . . .
C39 C 0.6526(3) 0.58655(13) 0.65176(17) 0.0535(11) Uani 1 1 d . . . . .
C40 C 1.1850(4) 0.96856(15) 0.8913(2) 0.1172(19) Uani 1 1 d . . . . .
H40A H 1.2461 0.9533 0.9138 0.176 Uiso 1 1 calc R U . . .
H40B H 1.1998 1.001 0.8838 0.176 Uiso 1 1 calc R U . . .
H40C H 1.1341 0.9675 0.9136 0.176 Uiso 1 1 calc R U . . .
C41 C 1.3678(3) 0.59161(15) 1.0337(2) 0.0707(12) Uani 1 1 d . . . . .
C42 C 1.1451(4) 0.94251(15) 0.8309(2) 0.0851(14) Uani 1 1 d . . . . .
C43 C 1.4146(4) 0.54190(16) 1.0347(2) 0.1047(17) Uani 1 1 d . . . . .
H43A H 1.4371 0.5371 0.9988 0.157 Uiso 1 1 calc R U . . .
H43B H 1.4718 0.539 1.069 0.157 Uiso 1 1 calc R U . . .
H43C H 1.3643 0.5184 1.037 0.157 Uiso 1 1 calc R U . . .
C44 C 0.6405(3) 0.56823(12) 0.7075(2) 0.0520(10) Uani 1 1 d . . . . .
H44 H 0.5866 0.5474 0.7062 0.062 Uiso 1 1 calc R U . . .
C45 C 1.2798(3) 0.76661(17) 0.97852(19) 0.0976(16) Uani 1 1 d . . . . .
H45A H 1.2662 0.7924 1.0026 0.146 Uiso 1 1 calc R U . . .
H45B H 1.222 0.7457 0.9689 0.146 Uiso 1 1 calc R U . . .
H45C H 1.3387 0.7494 1.0003 0.146 Uiso 1 1 calc R U . . .
C46 C 1.2670(4) 0.63613(17) 0.7740(2) 0.1099(18) Uani 1 1 d . . . . .
H46A H 1.322 0.6542 0.7985 0.165 Uiso 1 1 calc R U . . .
H46B H 1.2818 0.6291 0.7363 0.165 Uiso 1 1 calc R U . . .
H46C H 1.2049 0.6541 0.7672 0.165 Uiso 1 1 calc R U . . .
C47 C 1.0486(4) 0.96808(16) 0.7972(2) 0.137(2) Uani 1 1 d . . . . .
H47A H 0.9981 0.9663 0.8199 0.205 Uiso 1 1 calc R U . . .
H47B H 1.0641 1.0008 0.7915 0.205 Uiso 1 1 calc R U . . .
H47C H 1.0226 0.9533 0.7588 0.205 Uiso 1 1 calc R U . . .
C48 C 1.2251(5) 0.94530(18) 0.7948(3) 0.142(2) Uani 1 1 d . . . . .
H48A H 1.286 0.9292 0.816 0.213 Uiso 1 1 calc R U . . .
H48B H 1.1991 0.9305 0.7564 0.213 Uiso 1 1 calc R U . . .
H48C H 1.2407 0.978 0.7891 0.213 Uiso 1 1 calc R U . . .
C49 C 0.8865(3) 0.68453(14) 0.95275(18) 0.0493(11) Uani 1 1 d . . . . .
C50 C 1.3529(4) 0.56028(19) 0.8145(2) 0.127(2) Uani 1 1 d . . . . .
H50A H 1.4092 0.578 0.8384 0.191 Uiso 1 1 calc R U . . .
H50B H 1.3459 0.5309 0.8342 0.191 Uiso 1 1 calc R U . . .
H50C H 1.3651 0.5537 0.776 0.191 Uiso 1 1 calc R U . . .
C51 C 0.8189(3) 0.68556(15) 0.99279(18) 0.0525(11) Uani 1 1 d . . . . .
C52 C 1.4500(4) 0.62914(19) 1.0331(2) 0.143(2) Uani 1 1 d . . . . .
H52A H 1.4721 0.6262 0.9967 0.214 Uiso 1 1 calc R U . . .
H52B H 1.4222 0.6603 1.0351 0.214 Uiso 1 1 calc R U . . .
H52C H 1.5072 0.6244 1.0669 0.214 Uiso 1 1 calc R U . . .
C53 C 1.1671(4) 0.55979(16) 0.7679(2) 0.0974(16) Uani 1 1 d . . . . .
H53A H 1.1043 0.5772 0.7619 0.146 Uiso 1 1 calc R U . . .
H53B H 1.1807 0.5532 0.7297 0.146 Uiso 1 1 calc R U . . .
H53C H 1.1615 0.5304 0.788 0.146 Uiso 1 1 calc R U . . .
C54 C 0.9721(5) 0.56519(18) 0.5396(2) 0.146(3) Uani 1 1 d . . . . .
H54A H 0.9869 0.5497 0.5779 0.219 Uiso 1 1 calc R U . . .
H54B H 0.9006 0.5724 0.5271 0.219 Uiso 1 1 calc R U . . .
H54C H 0.9902 0.5446 0.5107 0.219 Uiso 1 1 calc R U . . .
C55 C 1.2976(3) 0.58925(13) 0.9206(3) 0.0659(12) Uani 1 1 d . . . . .
H55 H 1.359 0.5747 0.9198 0.079 Uiso 1 1 calc R U . . .
C56 C 0.6867(3) 0.55822(13) 0.82105(17) 0.0543(11) Uani 1 1 d . . . . .
C57 C 0.6045(3) 0.51923(13) 0.80898(17) 0.0721(13) Uani 1 1 d . . . . .
H57A H 0.624 0.4944 0.7856 0.108 Uiso 1 1 calc R U . . .
H57B H 0.5977 0.5064 0.8464 0.108 Uiso 1 1 calc R U . . .
H57C H 0.5405 0.5325 0.7874 0.108 Uiso 1 1 calc R U . . .
C58 C 0.6541(3) 0.59736(14) 0.85834(17) 0.0795(13) Uani 1 1 d . . . . .
H58A H 0.6446 0.584 0.8949 0.119 Uiso 1 1 calc R U . . .
H58B H 0.7061 0.6214 0.8676 0.119 Uiso 1 1 calc R U . . .
H58C H 0.5912 0.6112 0.836 0.119 Uiso 1 1 calc R U . . .
C59 C 0.7866(3) 0.53516(14) 0.85675(17) 0.0796(13) Uani 1 1 d . . . . .
H59A H 0.8065 0.5106 0.833 0.119 Uiso 1 1 calc R U . . .
H59B H 0.8392 0.5588 0.8665 0.119 Uiso 1 1 calc R U . . .
H59C H 0.7763 0.5216 0.893 0.119 Uiso 1 1 calc R U . . .
C60 C 1.0327(4) 0.61032(16) 0.54437(19) 0.0763(13) Uani 1 1 d . . . . .
C61 C 0.7023(3) 0.57902(13) 0.76239(18) 0.0463(10) Uani 1 1 d . . . . .
C62 C 1.0090(4) 0.63464(17) 0.48355(19) 0.118(2) Uani 1 1 d . . . . .
H62A H 1.0476 0.6636 0.4864 0.176 Uiso 1 1 calc R U . . .
H62B H 1.027 0.6139 0.4547 0.176 Uiso 1 1 calc R U . . .
H62C H 0.9374 0.6418 0.4711 0.176 Uiso 1 1 calc R U . . .
C63 C 0.8876(4) 0.56717(18) 1.0785(2) 0.0868(15) Uani 1 1 d . . . . .
C64 C 1.3954(3) 0.81715(16) 0.9377(2) 0.1135(18) Uani 1 1 d . . . . .
H64A H 1.4093 0.8299 0.9019 0.17 Uiso 1 1 calc R U . . .
H64B H 1.3846 0.8428 0.963 0.17 Uiso 1 1 calc R U . . .
H64C H 1.4523 0.7983 0.9587 0.17 Uiso 1 1 calc R U . . .
C65 C 0.5586(4) 0.71846(18) 0.7608(2) 0.1089(18) Uani 1 1 d . . . . .
H65A H 0.5403 0.7281 0.7967 0.163 Uiso 1 1 calc R U . . .
H65B H 0.5061 0.6983 0.7376 0.163 Uiso 1 1 calc R U . . .
H65C H 0.622 0.7014 0.7712 0.163 Uiso 1 1 calc R U . . .
C66 C 0.5399(4) 0.52620(16) 0.5867(2) 0.1137(18) Uani 1 1 d . . . . .
H66A H 0.5212 0.5147 0.6217 0.17 Uiso 1 1 calc R U . . .
H66B H 0.4837 0.522 0.5522 0.17 Uiso 1 1 calc R U . . .
H66C H 0.598 0.5088 0.5814 0.17 Uiso 1 1 calc R U . . .
C67 C 0.5701(3) 0.76247(17) 0.7239(2) 0.0745(13) Uani 1 1 d . . . . .
C68 C 0.5957(4) 0.59593(19) 0.53880(18) 0.1177(19) Uani 1 1 d . . . . .
H68A H 0.6127 0.6291 0.5429 0.177 Uiso 1 1 calc R U . . .
H68B H 0.6535 0.5782 0.5337 0.177 Uiso 1 1 calc R U . . .
H68C H 0.5392 0.5914 0.5045 0.177 Uiso 1 1 calc R U . . .
C69 C 0.7423(3) 0.72606(17) 0.98899(19) 0.0694(12) Uani 1 1 d . . . . .
C70 C 1.0048(3) 0.70617(14) 0.68772(19) 0.0485(10) Uani 1 1 d . . . . .
C71 C 0.6695(5) 0.91995(19) 0.8326(3) 0.1043(17) Uani 1 1 d . . . . .
C72 C 0.7570(6) 0.9517(2) 0.8621(3) 0.191(3) Uani 1 1 d . . . . .
H72A H 0.7999 0.9357 0.8959 0.286 Uiso 1 1 calc R U . . .
H72B H 0.796 0.9594 0.8339 0.286 Uiso 1 1 calc R U . . .
H72C H 0.731 0.9804 0.8753 0.286 Uiso 1 1 calc R U . . .
C73 C 0.5989(3) 0.74811(18) 0.66702(19) 0.1090(18) Uani 1 1 d . . . . .
H73A H 0.5473 0.7275 0.6439 0.163 Uiso 1 1 calc R U . . .
H73B H 0.6043 0.776 0.644 0.163 Uiso 1 1 calc R U . . .
H73C H 0.6633 0.7318 0.6771 0.163 Uiso 1 1 calc R U . . .
C74 C 0.7831(3) 0.61261(13) 0.76456(19) 0.0466(10) Uani 1 1 d . . . . .
C75 C 0.4714(4) 0.60536(19) 0.6008(2) 0.126(2) Uani 1 1 d . . . . .
H75A H 0.4527 0.5946 0.6361 0.19 Uiso 1 1 calc R U . . .
H75B H 0.4855 0.6388 0.6041 0.19 Uiso 1 1 calc R U . . .
H75C H 0.4163 0.5994 0.5662 0.19 Uiso 1 1 calc R U . . .
C76 C 0.6654(3) 0.72602(17) 0.9281(2) 0.1007(16) Uani 1 1 d . . . . .
H76A H 0.6296 0.6963 0.9223 0.151 Uiso 1 1 calc R U . . .
H76B H 0.6176 0.7515 0.9265 0.151 Uiso 1 1 calc R U . . .
H76C H 0.7007 0.7303 0.8971 0.151 Uiso 1 1 calc R U . . .
C77 C 0.8772(5) 0.5853(2) 1.1397(2) 0.155(3) Uani 1 1 d . . . . .
H77A H 0.8199 0.6064 1.1339 0.233 Uiso 1 1 calc R U . . .
H77B H 0.8669 0.5588 1.1638 0.233 Uiso 1 1 calc R U . . .
H77C H 0.9383 0.6018 1.1596 0.233 Uiso 1 1 calc R U . . .
C78 C 0.6057(5) 0.94702(19) 0.7804(3) 0.182(3) Uani 1 1 d . . . . .
H78A H 0.5487 0.9279 0.7602 0.273 Uiso 1 1 calc R U . . .
H78B H 0.5813 0.9757 0.7945 0.273 Uiso 1 1 calc R U . . .
H78C H 0.6464 0.9548 0.753 0.273 Uiso 1 1 calc R U . . .
C79 C 0.4659(3) 0.78773(19) 0.7057(2) 0.131(2) Uani 1 1 d . . . . .
H79A H 0.4457 0.7973 0.741 0.197 Uiso 1 1 calc R U . . .
H79B H 0.4713 0.8153 0.6821 0.197 Uiso 1 1 calc R U . . .
H79C H 0.4158 0.7664 0.6826 0.197 Uiso 1 1 calc R U . . .
C80 C 1.1471(4) 0.5977(2) 0.5613(2) 0.141(2) Uani 1 1 d . . . . .
H80A H 1.1868 0.6263 0.5646 0.212 Uiso 1 1 calc R U . . .
H80B H 1.1637 0.5813 0.5991 0.212 Uiso 1 1 calc R U . . .
H80C H 1.162 0.5776 0.531 0.212 Uiso 1 1 calc R U . . .
C81 C 0.6831(4) 0.72210(19) 1.0372(2) 0.124(2) Uani 1 1 d . . . . .
H81A H 0.7302 0.7221 1.0761 0.187 Uiso 1 1 calc R U . . .
H81B H 0.6376 0.7486 1.0342 0.187 Uiso 1 1 calc R U . . .
H81C H 0.6445 0.6931 1.0318 0.187 Uiso 1 1 calc R U . . .
C82 C 0.7066(4) 0.87270(16) 0.8110(2) 0.0723(13) Uani 1 1 d . . . . .
C83 C 0.6055(6) 0.9084(2) 0.8768(3) 0.224(4) Uani 1 1 d . . . . .
H83A H 0.6464 0.8911 0.9102 0.336 Uiso 1 1 calc R U . . .
H83B H 0.5821 0.9374 0.8908 0.336 Uiso 1 1 calc R U . . .
H83C H 0.5478 0.8895 0.8571 0.336 Uiso 1 1 calc R U . . .
C84 C 0.7989(4) 0.77340(17) 0.9979(2) 0.1075(17) Uani 1 1 d . . . . .
H84A H 0.8475 0.7736 1.0363 0.161 Uiso 1 1 calc R U . . .
H84B H 0.834 0.7776 0.9669 0.161 Uiso 1 1 calc R U . . .
H84C H 0.7509 0.7988 0.9962 0.161 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
O1 La1 O4 83.44(8) . . ?
O1 La1 O5 149.12(9) . . ?
O4 La1 O5 81.12(8) . . ?
O1 La1 O3 81.69(8) . . ?
O4 La1 O3 150.97(8) . . ?
O5 La1 O3 122.58(9) . . ?
O1 La1 O6 122.30(9) . . ?
O4 La1 O6 81.09(8) . . ?
O5 La1 O6 81.40(8) . . ?
O3 La1 O6 86.01(8) . . ?
O1 La1 O2 80.77(9) . . ?
O4 La1 O2 121.97(8) . . ?
O5 La1 O2 84.99(8) . . ?
O3 La1 O2 79.91(8) . . ?
O6 La1 O2 150.96(9) . . ?
O1 La1 N3 61.46(9) . . ?
O4 La1 N3 74.58(8) . . ?
O5 La1 N3 137.40(10) . . ?
O3 La1 N3 76.41(9) . . ?
O6 La1 N3 60.85(9) . . ?
O2 La1 N3 137.60(10) . . ?
O1 La1 N1 74.37(9) . . ?
O4 La1 N1 61.19(9) . . ?
O5 La1 N1 74.76(9) . . ?
O3 La1 N1 136.35(10) . . ?
O6 La1 N1 137.64(10) . . ?
O2 La1 N1 60.79(9) . . ?
N3 La1 N1 119.90(9) . . ?
O1 La1 N2 137.57(10) . . ?
O4 La1 N2 138.90(10) . . ?
O5 La1 N2 61.42(9) . . ?
O3 La1 N2 61.16(9) . . ?
O6 La1 N2 77.38(8) . . ?
O2 La1 N2 73.58(9) . . ?
N3 La1 N2 121.78(8) . . ?
N1 La1 N2 118.31(8) . . ?
C9 O1 La1 123.4(2) . . ?
C70 O2 La1 123.8(2) . . ?
C3 O3 La1 124.1(2) . . ?
C74 O4 La1 124.2(2) . . ?
C11 O5 La1 123.6(2) . . ?
C49 O6 La1 122.7(2) . . ?
C26 N1 C2 126.5(3) . . ?
C26 N1 La1 117.1(2) . . ?
C2 N1 La1 116.4(2) . . ?
C14 N2 C15 127.3(3) . . ?
C14 N2 La1 116.2(2) . . ?
C15 N2 La1 116.5(2) . . ?
C19 N3 C10 127.5(3) . . ?
C19 N3 La1 116.5(2) . . ?
C10 N3 La1 116.0(2) . . ?
C24 C1 C11 115.8(4) . . ?
C24 C1 C67 123.5(4) . . ?
C11 C1 C67 120.7(4) . . ?
N1 C2 C6 126.5(4) . . ?
N1 C2 C74 113.6(3) . . ?
C6 C2 C74 119.4(4) . . ?
O3 C3 C5 121.7(4) . . ?
O3 C3 C15 119.9(4) . . ?
C5 C3 C15 118.5(4) . . ?
C32 C4 C10 121.5(4) . . ?
C31 C5 C3 116.9(4) . . ?
C31 C5 C22 123.5(4) . . ?
C3 C5 C22 119.6(4) . . ?
C39 C6 C2 121.4(3) . . ?
C18 C7 C37 117.3(4) . . ?
C18 C7 C63 122.7(5) . . ?
C37 C7 C63 119.8(5) . . ?
C55 C8 C9 117.4(4) . . ?
C55 C8 C35 123.8(4) . . ?
C9 C8 C35 118.8(4) . . ?
O1 C9 C8 121.7(4) . . ?
O1 C9 C10 120.6(4) . . ?
C8 C9 C10 117.7(4) . . ?
N3 C10 C4 126.8(4) . . ?
N3 C10 C9 113.3(4) . . ?
C4 C10 C9 119.4(4) . . ?
O5 C11 C1 120.2(4) . . ?
O5 C11 C14 120.9(4) . . ?
C1 C11 C14 118.9(4) . . ?
C17 C12 C31 117.7(4) . . ?
C17 C12 C42 122.9(5) . . ?
C31 C12 C42 119.3(4) . . ?
C25 C13 C21 126.3(4) . . ?
N2 C14 C16 126.5(4) . . ?
N2 C14 C11 113.6(4) . . ?
C16 C14 C11 119.7(4) . . ?
N2 C15 C17 126.2(4) . . ?
N2 C15 C3 114.2(4) . . ?
C17 C15 C3 119.5(4) . . ?
C82 C16 C14 120.9(4) . . ?
C12 C17 C15 120.9(4) . . ?
C7 C18 C19 121.1(4) . . ?
N3 C19 C18 126.1(4) . . ?
N3 C19 C49 113.8(4) . . ?
C18 C19 C49 119.6(4) . . ?
C21 C20 C26 121.5(4) . . ?
C20 C21 C13 117.3(4) . . ?
C20 C21 C60 123.8(4) . . ?
C13 C21 C60 118.9(4) . . ?
C45 C22 C36 109.8(4) . . ?
C45 C22 C64 108.1(4) . . ?
C36 C22 C64 107.6(4) . . ?
C45 C22 C5 109.1(3) . . ?
C36 C22 C5 111.0(3) . . ?
C64 C22 C5 111.2(4) . . ?
C1 C24 C82 126.2(4) . . ?
C13 C25 C70 115.9(4) . . ?
C13 C25 C30 124.3(4) . . ?
C70 C25 C30 119.7(4) . . ?
N1 C26 C20 126.5(4) . . ?
N1 C26 C70 114.1(4) . . ?
C20 C26 C70 119.0(4) . . ?
C23 C30 C25 110.3(3) . . ?
C23 C30 C29 109.2(4) . . ?
C25 C30 C29 109.8(4) . . ?
C23 C30 C38 107.7(4) . . ?
C25 C30 C38 111.1(4) . . ?
C29 C30 C38 108.6(4) . . ?
C5 C31 C12 126.2(4) . . ?
C4 C32 C55 117.6(4) . . ?
C4 C32 C41 123.8(4) . . ?
C55 C32 C41 118.5(4) . . ?
C68 C33 C66 108.3(4) . . ?
C68 C33 C75 109.2(4) . . ?
C66 C33 C75 107.9(4) . . ?
C68 C33 C39 112.2(4) . . ?
C66 C33 C39 110.2(3) . . ?
C75 C33 C39 108.9(3) . . ?
C53 C35 C50 107.6(4) . . ?
C53 C35 C8 109.6(4) . . ?
C50 C35 C8 110.6(4) . . ?
C53 C35 C46 110.5(4) . . ?
C50 C35 C46 108.7(4) . . ?
C8 C35 C46 109.9(3) . . ?
C51 C37 C7 126.4(4) . . ?
C6 C39 C44 117.5(3) . . ?
C6 C39 C33 123.3(4) . . ?
C44 C39 C33 119.0(4) . . ?
C34 C41 C32 112.2(4) . . ?
C34 C41 C43 106.9(4) . . ?
C32 C41 C43 110.9(4) . . ?
C34 C41 C52 108.7(4) . . ?
C32 C41 C52 108.9(4) . . ?
C43 C41 C52 109.3(4) . . ?
C47 C42 C48 109.4(4) . . ?
C47 C42 C12 112.9(4) . . ?
C48 C42 C12 109.8(4) . . ?
C47 C42 C40 107.3(4) . . ?
C48 C42 C40 109.3(4) . . ?
C12 C42 C40 108.1(4) . . ?
C61 C44 C39 124.8(3) . . ?
O6 C49 C51 121.3(4) . . ?
O6 C49 C19 120.0(4) . . ?
C51 C49 C19 118.7(4) . . ?
C37 C51 C49 116.3(4) . . ?
C37 C51 C69 123.4(4) . . ?
C49 C51 C69 120.3(4) . . ?
C8 C55 C32 125.4(4) . . ?
C58 C56 C61 110.0(3) . . ?
C58 C56 C57 108.5(3) . . ?
C61 C56 C57 111.5(3) . . ?
C58 C56 C59 110.0(3) . . ?
C61 C56 C59 109.6(3) . . ?
C57 C56 C59 107.1(3) . . ?
C54 C60 C62 109.2(4) . . ?
C54 C60 C21 112.5(4) . . ?
C62 C60 C21 110.0(4) . . ?
C54 C60 C80 108.6(4) . . ?
C62 C60 C80 107.7(4) . . ?
C21 C60 C80 108.8(4) . . ?
C44 C61 C74 117.6(3) . . ?
C44 C61 C56 123.0(4) . . ?
C74 C61 C56 119.4(4) . . ?
C27 C63 C28 112.7(6) . . ?
C27 C63 C77 108.1(5) . . ?
C28 C63 C77 105.2(5) . . ?
C27 C63 C7 112.8(4) . . ?
C28 C63 C7 108.1(4) . . ?
C77 C63 C7 109.7(4) . . ?
C73 C67 C1 109.3(4) . . ?
C73 C67 C65 110.4(4) . . ?
C1 C67 C65 110.2(4) . . ?
C73 C67 C79 107.7(4) . . ?
C1 C67 C79 111.2(4) . . ?
C65 C67 C79 108.1(4) . . ?
C76 C69 C84 109.2(4) . . ?
C76 C69 C81 108.0(4) . . ?
C84 C69 C81 107.6(4) . . ?
C76 C69 C51 110.4(3) . . ?
C84 C69 C51 109.5(4) . . ?
C81 C69 C51 112.0(4) . . ?
O2 C70 C25 121.2(4) . . ?
O2 C70 C26 119.6(4) . . ?
C25 C70 C26 119.2(4) . . ?
C78 C71 C72 106.8(5) . . ?
C78 C71 C83 109.5(6) . . ?
C72 C71 C83 109.9(6) . . ?
C78 C71 C82 110.2(5) . . ?
C72 C71 C82 112.0(5) . . ?
C83 C71 C82 108.4(4) . . ?
O4 C74 C61 121.8(4) . . ?
O4 C74 C2 120.2(3) . . ?
C61 C74 C2 118.0(4) . . ?
C16 C82 C24 118.1(4) . . ?
C16 C82 C71 122.5(5) . . ?
C24 C82 C71 119.3(5) . . ?
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 O1 2.462(3) . ?
La1 O4 2.474(2) . ?
La1 O5 2.476(3) . ?
La1 O3 2.488(2) . ?
La1 O6 2.496(2) . ?
La1 O2 2.501(2) . ?
La1 N3 2.698(3) . ?
La1 N1 2.698(3) . ?
La1 N2 2.704(3) . ?
O1 C9 1.266(4) . ?
O2 C70 1.269(4) . ?
O3 C3 1.271(4) . ?
O4 C74 1.270(4) . ?
O5 C11 1.261(4) . ?
O6 C49 1.259(4) . ?
N1 C26 1.333(4) . ?
N1 C2 1.346(4) . ?
N2 C14 1.342(4) . ?
N2 C15 1.347(4) . ?
N3 C19 1.331(4) . ?
N3 C10 1.343(4) . ?
C1 C24 1.361(5) . ?
C1 C11 1.455(5) . ?
C1 C67 1.530(6) . ?
C2 C6 1.421(5) . ?
C2 C74 1.457(5) . ?
C3 C5 1.447(5) . ?
C3 C15 1.460(5) . ?
C4 C32 1.356(5) . ?
C4 C10 1.423(5) . ?
C5 C31 1.347(5) . ?
C5 C22 1.539(5) . ?
C6 C39 1.358(5) . ?
C7 C18 1.363(5) . ?
C7 C37 1.438(5) . ?
C7 C63 1.545(6) . ?
C8 C55 1.356(5) . ?
C8 C9 1.448(5) . ?
C8 C35 1.538(5) . ?
C9 C10 1.465(5) . ?
C11 C14 1.464(5) . ?
C12 C17 1.353(5) . ?
C12 C31 1.430(5) . ?
C12 C42 1.532(5) . ?
C13 C25 1.360(5) . ?
C13 C21 1.433(5) . ?
C14 C16 1.420(5) . ?
C15 C17 1.432(5) . ?
C16 C82 1.356(5) . ?
C18 C19 1.428(5) . ?
C19 C49 1.466(5) . ?
C20 C21 1.356(5) . ?
C20 C26 1.425(5) . ?
C21 C60 1.522(5) . ?
C22 C45 1.520(5) . ?
C22 C36 1.525(5) . ?
C22 C64 1.529(5) . ?
C23 C30 1.526(5) . ?
C24 C82 1.430(6) . ?
C25 C70 1.443(5) . ?
C25 C30 1.527(5) . ?
C26 C70 1.462(5) . ?
C27 C63 1.463(7) . ?
C28 C63 1.500(6) . ?
C29 C30 1.530(5) . ?
C30 C38 1.546(5) . ?
C32 C55 1.428(5) . ?
C32 C41 1.528(5) . ?
C33 C68 1.515(5) . ?
C33 C66 1.523(5) . ?
C33 C75 1.526(6) . ?
C33 C39 1.539(5) . ?
C34 C41 1.527(5) . ?
C35 C53 1.532(5) . ?
C35 C50 1.533(5) . ?
C35 C46 1.540(5) . ?
C37 C51 1.355(5) . ?
C39 C44 1.431(5) . ?
C40 C42 1.544(6) . ?
C41 C43 1.534(5) . ?
C41 C52 1.537(6) . ?
C42 C47 1.522(6) . ?
C42 C48 1.526(6) . ?
C44 C61 1.364(4) . ?
C49 C51 1.454(5) . ?
C51 C69 1.528(5) . ?
C54 C60 1.501(6) . ?
C56 C58 1.529(5) . ?
C56 C61 1.535(5) . ?
C56 C57 1.538(5) . ?
C56 C59 1.537(5) . ?
C60 C62 1.520(5) . ?
C60 C80 1.540(6) . ?
C61 C74 1.437(5) . ?
C63 C77 1.539(6) . ?
C65 C67 1.532(5) . ?
C67 C73 1.514(6) . ?
C67 C79 1.540(6) . ?
C69 C76 1.522(5) . ?
C69 C84 1.525(6) . ?
C69 C81 1.528(5) . ?
C71 C78 1.501(6) . ?
C71 C72 1.503(7) . ?
C71 C83 1.528(7) . ?
C71 C82 1.548(6) . ?
