 
data_62
  
_audit_creation_method            'SHELXL-2018/3' 
_shelx_SHELXL_version_number      '2018/3' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety
 'C38 H41 La N6 O11' 
_chemical_formula_sum 
 'C38 H41 La N6 O11' 
_chemical_formula_weight          896.68 
  
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' 
 'La'  'La'  -0.2871   2.4523 
 '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' 
  
_space_group_crystal_system       triclinic 
_space_group_IT_number            2 
_space_group_name_H-M_alt         'P -1' 
_space_group_name_Hall            '-P 1' 
  
_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, -z' 
  
_cell_length_a                    10.11619(19) 
_cell_length_b                    15.2659(3) 
_cell_length_c                    15.3379(2) 
_cell_angle_alpha                 111.6697(16) 
_cell_angle_beta                  106.9777(15) 
_cell_angle_gamma                 99.5723(15) 
_cell_volume                      2002.72(7) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     27027 
_cell_measurement_theta_min       2.6680 
_cell_measurement_theta_max       27.8150 
  
_exptl_crystal_description        blocks 
_exptl_crystal_colour             Colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.487 
_exptl_crystal_F_000              912 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.337 
_exptl_crystal_size_mid           0.177 
_exptl_crystal_size_min           0.132 
_exptl_absorpt_coefficient_mu     1.132 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    analytical 
_exptl_absorpt_correction_T_min   0.740 
_exptl_absorpt_correction_T_max   0.890 
_exptl_absorpt_process_details     
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
; 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    'Enhance (Mo) X-ray Source' 
_diffrn_measurement_device_type   'Agilent Xcalibur 3 E' 
_diffrn_measurement_method        'omega scans' 
_diffrn_detector_area_resol_mean  16.0382 
_diffrn_reflns_number             77572 
_diffrn_reflns_av_unetI/netI      0.0275 
_diffrn_reflns_av_R_equivalents   0.0397 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -19 
_diffrn_reflns_limit_k_max        20 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          2.598 
_diffrn_reflns_theta_max          28.321 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   0.916 
_diffrn_measured_fraction_theta_full  0.999 
_diffrn_reflns_Laue_measured_fraction_max    0.916 
_diffrn_reflns_Laue_measured_fraction_full   0.999 
_diffrn_reflns_point_group_measured_fraction_max   0.916 
_diffrn_reflns_point_group_measured_fraction_full  0.999 
_reflns_number_total              9153 
_reflns_number_gt                 8134 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'CrysAlisPro, Rigaku OD' 
_computing_cell_refinement        'CrysAlisPro, Rigaku OD' 
_computing_data_reduction         'CrysAlisPro, Rigaku OD' 
_computing_structure_solution     'SHELXS-2014 (Sheldrick, 2017)' 
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'CIFTAB-2014 (Sheldrick, 2017)' 
_refine_special_details           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0214P)²+1.4867P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    mixed 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          9153 
_refine_ls_number_parameters      529 
_refine_ls_number_restraints      18 
_refine_ls_R_factor_all           0.0353 
_refine_ls_R_factor_gt            0.0278 
_refine_ls_wR_factor_ref          0.0597 
_refine_ls_wR_factor_gt           0.0566 
_refine_ls_goodness_of_fit_ref    1.047 
_refine_ls_restrained_S_all       1.058 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
  
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 0.33138(2) 0.67463(2) 0.32507(2) 0.02598(4) Uani 1 1 d . . . . . 
N1 N 0.2812(2) 1.05642(13) 0.41736(15) 0.0368(4) Uani 1 1 d . . . . . 
N2 N 0.3589(2) 0.99817(12) 0.37416(14) 0.0320(4) Uani 1 1 d . . . . . 
C3 C 0.3497(2) 0.91545(14) 0.39269(16) 0.0300(5) Uani 1 1 d . . . . . 
O3 O 0.41185(16) 0.85150(10) 0.36330(12) 0.0338(3) Uani 1 1 d . . . . . 
C4 C 0.2611(2) 0.92265(15) 0.44952(17) 0.0318(5) Uani 1 1 d . . . . . 
C5 C 0.2262(3) 1.01088(16) 0.46224(18) 0.0367(5) Uani 1 1 d . . . . . 
H5A H 0.168936 1.034812 0.499367 0.044 Uiso 1 1 calc R U . . . 
C6 C 0.4198(2) 1.02236(15) 0.31063(17) 0.0335(5) Uani 1 1 d . . . . . 
C7 C 0.3844(3) 1.09497(18) 0.2823(2) 0.0500(7) Uani 1 1 d . . . . . 
H7A H 0.319652 1.126969 0.305067 0.060 Uiso 1 1 calc R U . . . 
C8 C 0.4435(4) 1.1203(2) 0.2212(2) 0.0595(8) Uani 1 1 d . . . . . 
H8A H 0.420879 1.170957 0.203420 0.071 Uiso 1 1 calc R U . . . 
C9 C 0.5350(3) 1.07308(19) 0.1856(2) 0.0522(7) Uani 1 1 d . . . . . 
H9A H 0.575700 1.090829 0.143682 0.063 Uiso 1 1 calc R U . . . 
C10 C 0.5660(3) 1.0000(2) 0.2118(2) 0.0543(7) Uani 1 1 d . . . . . 
H10A H 0.627120 0.965968 0.186353 0.065 Uiso 1 1 calc R U . . . 
C11 C 0.5100(3) 0.97477(19) 0.2748(2) 0.0468(6) Uani 1 1 d . . . . . 
H11A H 0.534130 0.924694 0.293059 0.056 Uiso 1 1 calc R U . . . 
C12 C 0.2190(2) 0.85073(15) 0.48255(17) 0.0324(5) Uani 1 1 d . . . . . 
O12 O 0.24665(18) 0.77116(10) 0.45953(12) 0.0356(4) Uani 1 1 d . . . . . 
O13 O 0.14435(19) 0.87569(11) 0.54192(13) 0.0395(4) Uani 1 1 d . . . . . 
C14 C 0.1087(3) 0.80799(18) 0.5837(2) 0.0425(6) Uani 1 1 d . . . . . 
H14A H 0.198579 0.804567 0.628567 0.051 Uiso 1 1 calc R U . . . 
H14B H 0.052761 0.740647 0.528230 0.051 Uiso 1 1 calc R U . . . 
C15 C 0.0202(4) 0.8466(2) 0.6427(3) 0.0619(8) Uani 1 1 d . . . . . 
H15A H -0.069720 0.847736 0.597062 0.093 Uiso 1 1 calc R U . . . 
H15B H 0.075749 0.913950 0.696119 0.093 Uiso 1 1 calc R U . . . 
H15C H -0.003447 0.803592 0.673718 0.093 Uiso 1 1 calc R U . . . 
N21 N 0.3198(2) 0.36859(12) 0.44934(14) 0.0327(4) Uani 1 1 d . . . . . 
N22 N 0.28699(19) 0.45737(12) 0.47266(13) 0.0275(4) Uani 1 1 d . . . . . 
C23 C 0.3220(2) 0.50266(14) 0.41592(15) 0.0254(4) Uani 1 1 d . . . . . 
O23 O 0.30442(16) 0.58532(10) 0.42298(11) 0.0295(3) Uani 1 1 d . . . . . 
C24 C 0.3769(2) 0.43869(14) 0.35337(16) 0.0275(4) Uani 1 1 d . . . . . 
C25 C 0.3727(2) 0.35920(15) 0.37917(17) 0.0317(5) Uani 1 1 d . . . . . 
H25A H 0.404765 0.304774 0.349038 0.038 Uiso 1 1 calc R U . . . 
C26 C 0.2236(2) 0.48781(15) 0.54554(16) 0.0290(4) Uani 1 1 d . . . . . 
C27 C 0.1858(3) 0.42475(17) 0.58639(18) 0.0395(5) Uani 1 1 d . . . . . 
H27A H 0.206858 0.363629 0.567832 0.047 Uiso 1 1 calc R U . . . 
C28 C 0.1177(3) 0.45050(19) 0.6538(2) 0.0477(6) Uani 1 1 d . . . . . 
H28A H 0.091088 0.406550 0.680736 0.057 Uiso 1 1 calc R U . . . 
C29 C 0.0881(3) 0.5396(2) 0.68249(19) 0.0459(6) Uani 1 1 d . . . . . 
H29A H 0.039594 0.556854 0.727918 0.055 Uiso 1 1 calc R U . . . 
C30 C 0.1299(3) 0.60268(19) 0.6442(2) 0.0469(6) Uani 1 1 d . . . . . 
H30A H 0.111961 0.664842 0.665046 0.056 Uiso 1 1 calc R U . . . 
C31 C 0.1973(3) 0.57828(17) 0.57606(18) 0.0398(6) Uani 1 1 d . . . . . 
H31A H 0.225342 0.623140 0.550462 0.048 Uiso 1 1 calc R U . . . 
C32 C 0.4277(2) 0.45559(15) 0.28209(16) 0.0286(4) Uani 1 1 d . . . . . 
O32 O 0.43984(17) 0.53165(11) 0.27001(12) 0.0341(3) Uani 1 1 d . . . . . 
O33 O 0.45974(18) 0.37797(11) 0.22499(12) 0.0348(4) Uani 1 1 d . . . . . 
C34 C 0.5111(3) 0.38761(19) 0.1493(2) 0.0456(6) Uani 1 1 d . . . . . 
H34A H 0.600957 0.444428 0.182054 0.055 Uiso 1 1 calc R U . . . 
H34B H 0.436655 0.398852 0.099691 0.055 Uiso 1 1 calc R U . . . 
C35 C 0.5406(3) 0.2933(2) 0.0968(2) 0.0522(7) Uani 1 1 d . . . . . 
H35A H 0.579761 0.298510 0.046839 0.078 Uiso 1 1 calc R U . . . 
H35B H 0.450093 0.238103 0.062059 0.078 Uiso 1 1 calc R U . . . 
H35C H 0.611446 0.281628 0.146990 0.078 Uiso 1 1 calc R U . . . 
N41 N -0.2110(2) 0.41416(14) -0.00123(14) 0.0346(4) Uani 1 1 d . . . . . 
N42 N -0.08676(19) 0.41000(12) 0.06443(13) 0.0276(4) Uani 1 1 d . . . . . 
C43 C 0.0101(2) 0.50395(15) 0.12971(15) 0.0262(4) Uani 1 1 d . . . . . 
O43 O 0.13264(16) 0.52204(10) 0.19676(11) 0.0313(3) Uani 1 1 d . . . . . 
C44 C -0.0586(2) 0.56921(15) 0.10435(16) 0.0277(4) Uani 1 1 d . . . . . 
C45 C -0.1914(2) 0.50870(17) 0.02345(17) 0.0339(5) Uani 1 1 d . . . . . 
H45A H -0.259729 0.533395 -0.009827 0.041 Uiso 1 1 calc R U . . . 
C46 C -0.0772(2) 0.31669(15) 0.06056(16) 0.0286(4) Uani 1 1 d . . . . . 
C47 C -0.1891(3) 0.23073(17) -0.01143(19) 0.0418(6) Uani 1 1 d . . . . . 
H47A H -0.269198 0.233996 -0.059993 0.050 Uiso 1 1 calc R U . . . 
C48 C -0.1840(3) 0.14046(18) -0.0125(2) 0.0524(7) Uani 1 1 d . . . . . 
H48A H -0.261291 0.082035 -0.061648 0.063 Uiso 1 1 calc R U . . . 
C49 C -0.0689(3) 0.13421(19) 0.0564(2) 0.0527(7) Uani 1 1 d . . . . . 
H49A H -0.066239 0.071932 0.055369 0.063 Uiso 1 1 calc R U . . . 
C50 C 0.0429(3) 0.21913(18) 0.1271(2) 0.0530(7) Uani 1 1 d . . . . . 
H50A H 0.122910 0.215353 0.175317 0.064 Uiso 1 1 calc R U . . . 
C51 C 0.0397(3) 0.31005(17) 0.12874(19) 0.0433(6) Uani 1 1 d . . . . . 
H51A H 0.118400 0.368022 0.176994 0.052 Uiso 1 1 calc R U . . . 
C52 C 0.0047(2) 0.67424(16) 0.15571(16) 0.0291(4) Uani 1 1 d . . . . . 
O52 O 0.12381(17) 0.71781(11) 0.22654(12) 0.0367(4) Uani 1 1 d . . . . . 
O53 O -0.07680(17) 0.72414(11) 0.12152(12) 0.0348(3) Uani 1 1 d . . . . . 
C54 C -0.0168(3) 0.83143(17) 0.1730(2) 0.0427(6) Uani 1 1 d . . . . . 
H54A H 0.077863 0.852516 0.168315 0.051 Uiso 1 1 calc R U . . . 
H54B H -0.001960 0.856507 0.245649 0.051 Uiso 1 1 calc R U . . . 
C55 C -0.1246(4) 0.8709(2) 0.1207(3) 0.0614(8) Uani 1 1 d . . . . . 
H55A H -0.140121 0.844103 0.048470 0.092 Uiso 1 1 calc R U . . . 
H55B H -0.086924 0.943368 0.152035 0.092 Uiso 1 1 calc R U . . . 
H55C H -0.216874 0.850930 0.127378 0.092 Uiso 1 1 calc R U . . . 
O60 O 0.42391(18) 0.68355(12) 0.18901(11) 0.0403(4) Uani 1 1 d D . . . . 
H60 H 0.3516(7) 0.6595(14) 0.1276(3) 0.070(10) Uiso 1 1 d D . . A 1 
C61 C 0.5621(5) 0.6725(4) 0.1724(4) 0.0603(13) Uani 0.681(7) 1 d D U P B 1 
H61A H 0.563189 0.603578 0.155606 0.072 Uiso 0.681(7) 1 calc R U P B 1 
H61B H 0.563045 0.685432 0.113843 0.072 Uiso 0.681(7) 1 calc R U P B 1 
C62 C 0.6910(5) 0.7400(4) 0.2612(4) 0.0743(18) Uani 0.681(7) 1 d D . P B 1 
H62A H 0.777650 0.730585 0.247477 0.111 Uiso 0.681(7) 1 calc R U P B 1 
H62B H 0.691271 0.808392 0.277301 0.111 Uiso 0.681(7) 1 calc R U P B 1 
H62C H 0.691415 0.726568 0.319049 0.111 Uiso 0.681(7) 1 calc R U P B 1 
C61' C 0.5541(8) 0.7294(7) 0.1993(7) 0.040(2) Uiso 0.319(7) 1 d D U P B 2 
H61C H 0.613872 0.775421 0.271518 0.048 Uiso 0.319(7) 1 calc R U P B 2 
H61D H 0.546480 0.767625 0.159077 0.048 Uiso 0.319(7) 1 calc R U P B 2 
C62' C 0.6210(14) 0.6493(10) 0.1606(11) 0.084(4) Uiso 0.319(7) 1 d D U P B 2 
H62D H 0.718523 0.679569 0.166553 0.126 Uiso 0.319(7) 1 calc R U P B 2 
H62E H 0.627423 0.612062 0.200998 0.126 Uiso 0.319(7) 1 calc R U P B 2 
H62F H 0.560381 0.604307 0.089144 0.126 Uiso 0.319(7) 1 calc R U P B 2 
O70 O 0.58639(16) 0.74087(9) 0.45166(10) 0.0301(3) Uani 1 1 d D . . . . 
H70A H 0.6221(8) 0.7048(2) 0.4821(3) 0.057(8) Uiso 1 1 d D . . . . 
H70B H 0.629(2) 0.8053(3) 0.4959(8) 0.082(11) Uiso 1 1 d D . . . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
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 O23 2.4117(14) . ? 
La1 O43 2.4673(14) . ? 
La1 O3 2.4734(14) . ? 
La1 O70 2.4910(14) . ? 
La1 O12 2.5234(15) . ? 
La1 O52 2.5437(15) . ? 
La1 O60 2.5609(16) . ? 
La1 O32 2.5803(14) . ? 
N1 C5 1.310(3) . ? 
N1 N2 1.396(3) . ? 
N2 C3 1.388(3) . ? 
N2 C6 1.416(3) . ? 
C3 O3 1.264(3) . ? 
C3 C4 1.412(3) . ? 
C4 C5 1.407(3) . ? 
C4 C12 1.423(3) . ? 
C6 C11 1.372(3) . ? 
C6 C7 1.394(3) . ? 
C7 C8 1.380(4) . ? 
C8 C9 1.379(4) . ? 
C9 C10 1.371(4) . ? 
C10 C11 1.387(4) . ? 
C12 O12 1.238(2) . ? 
C12 O13 1.336(3) . ? 
O13 C14 1.452(3) . ? 
C14 C15 1.491(4) . ? 
N21 C25 1.309(3) . ? 
N21 N22 1.391(2) . ? 
N22 C23 1.380(3) . ? 
N22 C26 1.418(3) . ? 
C23 O23 1.273(2) . ? 
C23 C24 1.408(3) . ? 
C24 C25 1.406(3) . ? 
C24 C32 1.421(3) . ? 
C26 C31 1.384(3) . ? 
C26 C27 1.389(3) . ? 
C27 C28 1.380(3) . ? 
C28 C29 1.380(4) . ? 
C29 C30 1.371(4) . ? 
C30 C31 1.382(3) . ? 
C32 O32 1.234(2) . ? 
C32 O33 1.343(2) . ? 
O33 C34 1.447(3) . ? 
C34 C35 1.496(3) . ? 
N41 C45 1.313(3) . ? 
N41 N42 1.390(2) . ? 
N42 C43 1.385(3) . ? 
N42 C46 1.424(3) . ? 
C43 O43 1.266(2) . ? 
C43 C44 1.409(3) . ? 
C44 C45 1.402(3) . ? 
C44 C52 1.426(3) . ? 
C46 C51 1.378(3) . ? 
C46 C47 1.389(3) . ? 
C47 C48 1.382(3) . ? 
C48 C49 1.369(4) . ? 
C49 C50 1.376(4) . ? 
C50 C51 1.385(3) . ? 
C52 O52 1.229(3) . ? 
C52 O53 1.336(2) . ? 
O53 C54 1.452(3) . ? 
C54 C55 1.503(4) . ? 
O60 C61' 1.319(8) . ? 
O60 C61 1.517(5) . ? 
C61 C62 1.449(6) . ? 
C61' C62' 1.509(12) . ? 
  
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 
O23 La1 O43 78.04(5) . . ? 
O23 La1 O3 135.14(5) . . ? 
O43 La1 O3 138.68(5) . . ? 
O23 La1 O70 81.34(5) . . ? 
O43 La1 O70 144.42(4) . . ? 
O3 La1 O70 74.80(5) . . ? 
O23 La1 O12 71.26(5) . . ? 
O43 La1 O12 109.17(5) . . ? 
O3 La1 O12 71.73(5) . . ? 
O70 La1 O12 90.90(5) . . ? 
O23 La1 O52 123.30(5) . . ? 
O43 La1 O52 69.94(5) . . ? 
O3 La1 O52 70.30(5) . . ? 
O70 La1 O52 145.06(4) . . ? 
O12 La1 O52 76.77(5) . . ? 
O23 La1 O60 145.00(5) . . ? 
O43 La1 O60 90.61(5) . . ? 
O3 La1 O60 72.98(5) . . ? 
O70 La1 O60 89.93(5) . . ? 
O12 La1 O60 143.13(5) . . ? 
O52 La1 O60 81.70(5) . . ? 
O23 La1 O32 73.23(5) . . ? 
O43 La1 O32 71.14(5) . . ? 
O3 La1 O32 133.16(5) . . ? 
O70 La1 O32 75.31(5) . . ? 
O12 La1 O32 143.43(5) . . ? 
O52 La1 O32 132.04(5) . . ? 
O60 La1 O32 71.77(5) . . ? 
C5 N1 N2 105.09(17) . . ? 
C3 N2 N1 111.63(18) . . ? 
C3 N2 C6 128.97(19) . . ? 
N1 N2 C6 118.97(17) . . ? 
O3 C3 N2 124.4(2) . . ? 
O3 C3 C4 130.83(19) . . ? 
N2 C3 C4 104.75(18) . . ? 
C3 O3 La1 126.94(13) . . ? 
C5 C4 C3 105.79(19) . . ? 
C5 C4 C12 130.3(2) . . ? 
C3 C4 C12 123.90(19) . . ? 
N1 C5 C4 112.7(2) . . ? 
C11 C6 C7 119.4(2) . . ? 
C11 C6 N2 121.7(2) . . ? 
C7 C6 N2 118.9(2) . . ? 
C8 C7 C6 119.9(3) . . ? 
C9 C8 C7 120.9(2) . . ? 
C10 C9 C8 118.7(3) . . ? 
C9 C10 C11 121.3(3) . . ? 
C6 C11 C10 119.8(2) . . ? 
O12 C12 O13 121.3(2) . . ? 
O12 C12 C4 124.6(2) . . ? 
O13 C12 C4 114.10(18) . . ? 
C12 O12 La1 133.23(14) . . ? 
C12 O13 C14 115.96(17) . . ? 
O13 C14 C15 107.3(2) . . ? 
C25 N21 N22 105.54(16) . . ? 
C23 N22 N21 111.05(17) . . ? 
C23 N22 C26 129.59(17) . . ? 
N21 N22 C26 119.35(16) . . ? 
O23 C23 N22 124.01(19) . . ? 
O23 C23 C24 130.42(19) . . ? 
N22 C23 C24 105.57(17) . . ? 
C23 O23 La1 131.91(13) . . ? 
C25 C24 C23 105.35(19) . . ? 
C25 C24 C32 129.17(19) . . ? 
C23 C24 C32 125.47(18) . . ? 
N21 C25 C24 112.47(19) . . ? 
C31 C26 C27 119.3(2) . . ? 
C31 C26 N22 121.59(19) . . ? 
C27 C26 N22 119.08(19) . . ? 
C28 C27 C26 120.3(2) . . ? 
C29 C28 C27 120.5(2) . . ? 
C30 C29 C28 118.8(2) . . ? 
C29 C30 C31 121.8(2) . . ? 
C30 C31 C26 119.3(2) . . ? 
O32 C32 O33 121.6(2) . . ? 
O32 C32 C24 125.33(19) . . ? 
O33 C32 C24 113.01(17) . . ? 
C32 O32 La1 131.48(14) . . ? 
C32 O33 C34 117.18(17) . . ? 
O33 C34 C35 107.37(19) . . ? 
C45 N41 N42 105.44(17) . . ? 
C43 N42 N41 111.12(16) . . ? 
C43 N42 C46 129.38(18) . . ? 
N41 N42 C46 119.42(17) . . ? 
O43 C43 N42 124.62(18) . . ? 
O43 C43 C44 130.11(19) . . ? 
N42 C43 C44 105.27(18) . . ? 
C43 O43 La1 134.41(13) . . ? 
C45 C44 C43 105.61(18) . . ? 
C45 C44 C52 131.2(2) . . ? 
C43 C44 C52 123.15(19) . . ? 
N41 C45 C44 112.5(2) . . ? 
C51 C46 C47 119.1(2) . . ? 
C51 C46 N42 121.22(19) . . ? 
C47 C46 N42 119.7(2) . . ? 
C48 C47 C46 120.1(2) . . ? 
C49 C48 C47 120.8(2) . . ? 
C48 C49 C50 119.3(2) . . ? 
C49 C50 C51 120.6(3) . . ? 
C46 C51 C50 120.2(2) . . ? 
O52 C52 O53 121.11(19) . . ? 
O52 C52 C44 124.19(19) . . ? 
O53 C52 C44 114.70(19) . . ? 
C52 O52 La1 138.17(13) . . ? 
C52 O53 C54 116.29(18) . . ? 
O53 C54 C55 106.8(2) . . ? 
C61' O60 La1 129.6(4) . . ? 
C61 O60 La1 132.3(2) . . ? 
C62 C61 O60 112.0(4) . . ? 
O60 C61' C62' 106.1(8) . . ? 
  
loop_ 
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
 _geom_hbond_publ_flag 
O60 H60^a N41  0.9000(1) 1.814(5) 2.701(2) 167.8(19) 2_565 yes 
O70 H70A N21  0.9000(1) 1.853(2) 2.749(2) 173.7(9) 2_666 yes 
O70 H70B N1  0.9000(2) 1.906(2) 2.804(2) 176.4(14) 2_676 yes 
  
_refine_diff_density_max    0.970 
_refine_diff_density_min   -0.439 
_refine_diff_density_rms    0.066 
  
  
  
#===END

