 
data_61
  
_audit_creation_method            'SHELXL-2018/3' 
_shelx_SHELXL_version_number      '2018/3' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety
 'C56 H52 La N8 Na O16, 1.25(C H4 O)'
_chemical_formula_sum 
 'C57.25 H57 La N8 Na O17.25' 
_chemical_formula_weight          1295.01 
  
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' 
 'Na'  'Na'   0.0362   0.0249 
 '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       tetragonal 
_space_group_IT_number            118 
_space_group_name_H-M_alt         'P -4 n 2' 
_space_group_name_Hall            'P -4 -2n' 
  
_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' 
 'y, -x, -z' 
 '-y, x, -z' 
 'x+1/2, -y+1/2, z+1/2' 
 '-x+1/2, y+1/2, z+1/2' 
 'y+1/2, x+1/2, -z+1/2' 
 '-y+1/2, -x+1/2, -z+1/2' 
  
_cell_length_a                    12.8320(7) 
_cell_length_b                    12.8320(7) 
_cell_length_c                    18.3558(16) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 90 
_cell_volume                      3022.5(4) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     948 
_cell_measurement_theta_min       3.1490 
_cell_measurement_theta_max       20.2960 
  
_exptl_crystal_description        tablets 
_exptl_crystal_colour             Colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.423 
_exptl_crystal_F_000              1325 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.184 
_exptl_crystal_size_mid           0.128 
_exptl_crystal_size_min           0.049 
_exptl_absorpt_coefficient_mu     0.789 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    analytical 
_exptl_absorpt_correction_T_min   0.929 
_exptl_absorpt_correction_T_max   0.965 
_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             4768 
_diffrn_reflns_av_unetI/netI      0.0634 
_diffrn_reflns_av_R_equivalents   0.0295 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        7 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        9 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        13 
_diffrn_reflns_theta_min          2.504 
_diffrn_reflns_theta_max          28.377 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   0.834 
_diffrn_measured_fraction_theta_full  0.993 
_diffrn_reflns_Laue_measured_fraction_max    0.834 
_diffrn_reflns_Laue_measured_fraction_full   0.993 
_diffrn_reflns_point_group_measured_fraction_max   0.761 
_diffrn_reflns_point_group_measured_fraction_full  0.956 
_reflns_number_total              2889 
_reflns_number_gt                 1820 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.670 
_reflns_Friedel_fraction_max      0.673 
_reflns_Friedel_fraction_full     0.912 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _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)+(0.1509P)²+4.5306P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_abs_structure_details 
; 
 Flack x determined using 547 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
; 
_refine_ls_abs_structure_Flack    -0.014(19) 
_chemical_absolute_configuration  ? 
_refine_ls_number_reflns          2889 
_refine_ls_number_parameters      216 
_refine_ls_number_restraints      221 
_refine_ls_R_factor_all           0.1381 
_refine_ls_R_factor_gt            0.0924 
_refine_ls_wR_factor_ref          0.2790 
_refine_ls_wR_factor_gt           0.2370 
_refine_ls_goodness_of_fit_ref    1.054 
_refine_ls_restrained_S_all       1.045 
_refine_ls_shift/su_max           0.000 
_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 1.000000 0.500000 0.750000 0.0850(7) Uani 1 4 d S T P . . 
Na1 Na 1.000000 1.000000 0.500000 0.082(3) Uani 1 4 d S T P . . 
N1 N 0.9824(14) 0.8703(12) 0.5901(11) 0.100(5) Uani 1 1 d . . . . . 
N2 N 1.0232(11) 0.7725(10) 0.5875(8) 0.077(4) Uani 1 1 d . . . . . 
C3 C 1.0117(9) 0.7224(12) 0.6477(11) 0.069(4) Uani 1 1 d . . . . . 
O3 O 1.0469(10) 0.6275(8) 0.6600(6) 0.088(3) Uani 1 1 d . . . . . 
C4 C 0.9562(16) 0.7883(12) 0.6934(11) 0.091(5) Uani 1 1 d D . . . . 
C5 C 0.9425(11) 0.8797(10) 0.6528(13) 0.078(5) Uani 1 1 d . . . . . 
H5 H 0.907977 0.940468 0.669995 0.093 Uiso 1 1 calc R U . . . 
C6 C 1.068(2) 0.7279(19) 0.5236(10) 0.147(10) Uani 1 1 d D . . . . 
C7 C 0.9764(14) 0.6842(17) 0.4740(10) 0.158(9) Uani 0.54(2) 1 d DG U P A 1 
C8 C 0.918(2) 0.7511(16) 0.4303(15) 0.163(9) Uani 0.54(2) 1 d DG U P A 1 
H8A H 0.933238 0.823604 0.430186 0.196 Uiso 0.54(2) 1 calc R U P A 1 
C9 C 0.839(2) 0.7118(19) 0.3869(14) 0.153(8) Uani 0.54(2) 1 d DG U P A 1 
H9A H 0.799313 0.757492 0.357043 0.184 Uiso 0.54(2) 1 calc R U P A 1 
C10 C 0.8173(18) 0.6056(19) 0.3871(12) 0.149(8) Uani 0.54(2) 1 d DG U P A 1 
C11 C 0.875(3) 0.5388(17) 0.431(2) 0.161(11) Uani 0.54(2) 1 d DG U P A 1 
H11A H 0.860537 0.466212 0.430922 0.193 Uiso 0.54(2) 1 calc R U P A 1 
C12 C 0.955(2) 0.5780(17) 0.4742(18) 0.167(11) Uani 0.54(2) 1 d DG U P A 1 
H12A H 0.994462 0.532321 0.504065 0.201 Uiso 0.54(2) 1 calc R U P A 1 
O13 O 0.744(2) 0.570(2) 0.3471(16) 0.162(9) Uani 0.54(2) 1 d D U P A 1 
C14 C 0.677(3) 0.617(4) 0.300(2) 0.161(12) Uani 0.54(2) 1 d D U P A 1 
H14A H 0.629949 0.565167 0.278521 0.242 Uiso 0.54(2) 1 calc R U P A 1 
H14B H 0.635180 0.669283 0.326375 0.242 Uiso 0.54(2) 1 calc R U P A 1 
H14C H 0.716201 0.651785 0.261234 0.242 Uiso 0.54(2) 1 calc R U P A 1 
C7' C 0.9594(15) 0.6911(17) 0.4855(11) 0.160(10) Uiso 0.46(2) 1 d DG U P A 2 
C8' C 0.924(2) 0.740(2) 0.4226(13) 0.162(9) Uiso 0.46(2) 1 d DG U P A 2 
H8'A H 0.964094 0.795306 0.401679 0.195 Uiso 0.46(2) 1 calc R U P A 2 
C9' C 0.831(2) 0.710(2) 0.3905(14) 0.152(10) Uiso 0.46(2) 1 d DG U P A 2 
H9'A H 0.807404 0.743311 0.347536 0.182 Uiso 0.46(2) 1 calc R U P A 2 
C10' C 0.7732(18) 0.629(2) 0.4211(16) 0.151(11) Uiso 0.46(2) 1 d DG U P A 2 
C11' C 0.808(2) 0.580(2) 0.4840(19) 0.148(15) Uiso 0.46(2) 1 d DG U P A 2 
H11B H 0.768497 0.525216 0.504915 0.178 Uiso 0.46(2) 1 calc R U P A 2 
C12' C 0.901(2) 0.611(2) 0.5161(16) 0.163(12) Uiso 0.46(2) 1 d DG U P A 2 
H12B H 0.925187 0.577210 0.559059 0.195 Uiso 0.46(2) 1 calc R U P A 2 
O13' O 0.687(3) 0.600(3) 0.391(2) 0.181(11) Uiso 0.46(2) 1 d D U P A 2 
C14' C 0.630(4) 0.629(4) 0.331(3) 0.166(15) Uiso 0.46(2) 1 d D U P A 2 
H14D H 0.567523 0.585855 0.328019 0.250 Uiso 0.46(2) 1 calc R U P A 2 
H14E H 0.610498 0.702386 0.335909 0.250 Uiso 0.46(2) 1 calc R U P A 2 
H14F H 0.672819 0.619360 0.287594 0.250 Uiso 0.46(2) 1 calc R U P A 2 
C15 C 0.910(3) 0.758(2) 0.7638(15) 0.084(8) Uani 0.57(3) 1 d D U P B 1 
O15 O 0.930(3) 0.6728(16) 0.7973(15) 0.102(7) Uani 0.57(3) 1 d D U P B 1 
O16 O 0.855(2) 0.8311(15) 0.7919(16) 0.119(9) Uani 0.57(3) 1 d D U P B 1 
C17 C 0.837(4) 0.825(6) 0.8709(19) 0.236(19) Uani 0.57(3) 1 d D U P B 1 
H17A H 0.814458 0.753814 0.883274 0.283 Uiso 0.57(3) 1 calc R U P B 1 
H17B H 0.779373 0.873263 0.883527 0.283 Uiso 0.57(3) 1 calc R U P B 1 
C18 C 0.930(6) 0.853(8) 0.917(3) 0.243(19) Uani 0.57(3) 1 d D U P B 1 
H18A H 0.911705 0.846886 0.968525 0.365 Uiso 0.57(3) 1 calc R U P B 1 
H18B H 0.987387 0.804394 0.905919 0.365 Uiso 0.57(3) 1 calc R U P B 1 
H18C H 0.952241 0.924053 0.906172 0.365 Uiso 0.57(3) 1 calc R U P B 1 
C15' C 0.955(4) 0.784(3) 0.7730(13) 0.070(9) Uiso 0.43(3) 1 d D U P B 2 
O15' O 0.979(3) 0.697(3) 0.801(2) 0.095(9) Uiso 0.43(3) 1 d D U P B 2 
O16' O 0.917(3) 0.855(3) 0.8135(18) 0.102(10) Uiso 0.43(3) 1 d D U P B 2 
C17' C 0.888(5) 0.828(7) 0.888(2) 0.233(19) Uiso 0.43(3) 1 d D U P B 2 
H17C H 0.911247 0.884136 0.921263 0.280 Uiso 0.43(3) 1 calc R U P B 2 
H17D H 0.925972 0.763477 0.902341 0.280 Uiso 0.43(3) 1 calc R U P B 2 
C18' C 0.773(5) 0.810(9) 0.899(4) 0.25(2) Uiso 0.43(3) 1 d D U P B 2 
H18D H 0.760173 0.792075 0.950433 0.369 Uiso 0.43(3) 1 calc R U P B 2 
H18E H 0.735132 0.873759 0.886920 0.369 Uiso 0.43(3) 1 calc R U P B 2 
H18F H 0.749878 0.752923 0.867970 0.369 Uiso 0.43(3) 1 calc R U P B 2 
  
  
_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 O3 2.401(12) . ? 
La1 O3 2.402(12) 7_546 ? 
La1 O3 2.402(12) 2_765 ? 
La1 O3 2.402(12) 8_666 ? 
La1 O15 2.546(17) . ? 
La1 O15 2.546(17) 8_666 ? 
La1 O15 2.546(17) 2_765 ? 
La1 O15 2.546(17) 7_546 ? 
La1 O15' 2.71(4) . ? 
La1 O15' 2.71(4) 8_666 ? 
La1 O15' 2.71(4) 2_765 ? 
La1 O15' 2.71(4) 7_546 ? 
Na1 N1 2.357(19) . ? 
Na1 N1 2.357(19) 2_775 ? 
Na1 N1 2.357(19) 3_576 ? 
Na1 N1 2.357(19) 4_756 ? 
N1 C5 1.27(3) . ? 
N1 N2 1.36(2) . ? 
N2 C3 1.29(2) . ? 
N2 C6 1.43(2) . ? 
C3 O3 1.319(18) . ? 
C3 C4 1.39(2) . ? 
C4 C5 1.40(2) . ? 
C4 C15' 1.46(3) . ? 
C4 C15 1.47(3) . ? 
C6 C7 1.59(3) . ? 
C6 C7' 1.63(3) . ? 
C7 C8 1.3900 . ? 
C7 C12 1.3900 . ? 
C8 C9 1.3900 . ? 
C9 C10 1.3900 . ? 
C10 O13 1.28(3) . ? 
C10 C11 1.3900 . ? 
C11 C12 1.3900 . ? 
O13 C14 1.37(4) . ? 
C7' C8' 1.3900 . ? 
C7' C12' 1.3900 . ? 
C8' C9' 1.3900 . ? 
C9' C10' 1.3900 . ? 
C10' O13' 1.29(3) . ? 
C10' C11' 1.3900 . ? 
C11' C12' 1.3900 . ? 
O13' C14' 1.37(4) . ? 
C15 O15 1.28(3) . ? 
C15 O16 1.28(2) . ? 
O16 C17 1.47(2) . ? 
C17 C18 1.50(2) . ? 
C15' O15' 1.26(3) . ? 
C15' O16' 1.28(3) . ? 
O16' C17' 1.46(2) . ? 
C17' C18' 1.50(2) . ? 
  
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 
O3 La1 O3 97.6(6) . 7_546 ? 
O3 La1 O3 93.1(6) . 2_765 ? 
O3 La1 O3 144.6(5) 7_546 2_765 ? 
O3 La1 O3 144.6(5) . 8_666 ? 
O3 La1 O3 93.1(6) 7_546 8_666 ? 
O3 La1 O3 97.6(6) 2_765 8_666 ? 
O3 La1 O15 74.4(6) . . ? 
O3 La1 O15 77.8(9) 7_546 . ? 
O3 La1 O15 137.6(8) 2_765 . ? 
O3 La1 O15 75.1(7) 8_666 . ? 
O3 La1 O15 75.1(7) . 8_666 ? 
O3 La1 O15 137.6(8) 7_546 8_666 ? 
O3 La1 O15 77.8(9) 2_765 8_666 ? 
O3 La1 O15 74.4(6) 8_666 8_666 ? 
O15 La1 O15 60.0(17) . 8_666 ? 
O3 La1 O15 137.6(8) . 2_765 ? 
O3 La1 O15 75.1(7) 7_546 2_765 ? 
O3 La1 O15 74.4(6) 2_765 2_765 ? 
O3 La1 O15 77.8(9) 8_666 2_765 ? 
O15 La1 O15 140.1(12) . 2_765 ? 
O15 La1 O15 137.1(15) 8_666 2_765 ? 
O3 La1 O15 77.8(9) . 7_546 ? 
O3 La1 O15 74.4(6) 7_546 7_546 ? 
O3 La1 O15 75.1(7) 2_765 7_546 ? 
O3 La1 O15 137.6(8) 8_666 7_546 ? 
O15 La1 O15 137.1(15) . 7_546 ? 
O15 La1 O15 140.1(12) 8_666 7_546 ? 
O15 La1 O15 60.0(17) 2_765 7_546 ? 
O3 La1 O15' 68.1(9) . . ? 
O3 La1 O15' 66.2(8) 7_546 . ? 
O3 La1 O15' 148.0(8) 2_765 . ? 
O3 La1 O15' 86.0(9) 8_666 . ? 
O3 La1 O15' 86.0(9) . 8_666 ? 
O3 La1 O15' 148.0(8) 7_546 8_666 ? 
O3 La1 O15' 66.2(8) 2_765 8_666 ? 
O3 La1 O15' 68.1(9) 8_666 8_666 ? 
O15 La1 O15' 72.6(14) . 8_666 ? 
O15 La1 O15' 15.1(8) 8_666 8_666 ? 
O15 La1 O15' 122.3(14) 2_765 8_666 ? 
O15 La1 O15' 136.9(8) 7_546 8_666 ? 
O15' La1 O15' 86.3(16) . 8_666 ? 
O3 La1 O15' 148.0(8) . 2_765 ? 
O3 La1 O15' 86.0(9) 7_546 2_765 ? 
O3 La1 O15' 68.1(9) 2_765 2_765 ? 
O3 La1 O15' 66.2(8) 8_666 2_765 ? 
O15 La1 O15' 136.9(8) . 2_765 ? 
O15 La1 O15' 122.3(14) 8_666 2_765 ? 
O15 La1 O15' 15.1(8) 2_765 2_765 ? 
O15 La1 O15' 72.6(14) 7_546 2_765 ? 
O15' La1 O15' 139.6(16) . 2_765 ? 
O15' La1 O15' 107.7(17) 8_666 2_765 ? 
O3 La1 O15' 66.2(8) . 7_546 ? 
O3 La1 O15' 68.1(9) 7_546 7_546 ? 
O3 La1 O15' 86.0(9) 2_765 7_546 ? 
O3 La1 O15' 148.0(8) 8_666 7_546 ? 
O15 La1 O15' 122.3(14) . 7_546 ? 
O15 La1 O15' 136.9(8) 8_666 7_546 ? 
O15 La1 O15' 72.6(14) 2_765 7_546 ? 
O15 La1 O15' 15.1(8) 7_546 7_546 ? 
O15' La1 O15' 107.7(17) . 7_546 ? 
O15' La1 O15' 139.6(16) 8_666 7_546 ? 
O15' La1 O15' 86.3(16) 2_765 7_546 ? 
N1 Na1 N1 90.9(8) . 2_775 ? 
N1 Na1 N1 119.5(5) . 3_576 ? 
N1 Na1 N1 119.5(5) 2_775 3_576 ? 
N1 Na1 N1 119.5(5) . 4_756 ? 
N1 Na1 N1 119.5(5) 2_775 4_756 ? 
N1 Na1 N1 90.9(8) 3_576 4_756 ? 
C5 N1 N2 106.0(16) . . ? 
C5 N1 Na1 127.5(12) . . ? 
N2 N1 Na1 126.2(14) . . ? 
C3 N2 N1 112.7(14) . . ? 
C3 N2 C6 123.6(15) . . ? 
N1 N2 C6 123.6(17) . . ? 
N2 C3 O3 124.6(15) . . ? 
N2 C3 C4 105.9(14) . . ? 
O3 C3 C4 129.4(17) . . ? 
C3 O3 La1 131.4(10) . . ? 
C3 C4 C5 104.6(17) . . ? 
C3 C4 C15' 126(2) . . ? 
C5 C4 C15' 124(2) . . ? 
C3 C4 C15 125.0(16) . . ? 
C5 C4 C15 129.7(17) . . ? 
N1 C5 C4 110.7(14) . . ? 
N2 C6 C7 108.4(14) . . ? 
N2 C6 C7' 97.2(14) . . ? 
C8 C7 C12 120.0 . . ? 
C8 C7 C6 120.5(10) . . ? 
C12 C7 C6 119.5(10) . . ? 
C9 C8 C7 120.0 . . ? 
C8 C9 C10 120.0 . . ? 
O13 C10 C11 120.1(10) . . ? 
O13 C10 C9 119.9(10) . . ? 
C11 C10 C9 120.0 . . ? 
C10 C11 C12 120.0 . . ? 
C11 C12 C7 120.0 . . ? 
C10 O13 C14 132(3) . . ? 
C8' C7' C12' 120.0 . . ? 
C8' C7' C6 120.1(10) . . ? 
C12' C7' C6 119.9(10) . . ? 
C7' C8' C9' 120.0 . . ? 
C8' C9' C10' 120.0 . . ? 
O13' C10' C9' 120.5(11) . . ? 
O13' C10' C11' 119.5(11) . . ? 
C9' C10' C11' 120.0 . . ? 
C12' C11' C10' 120.0 . . ? 
C11' C12' C7' 120.0 . . ? 
C10' O13' C14' 135(4) . . ? 
O15 C15 O16 123(2) . . ? 
O15 C15 C4 124.9(19) . . ? 
O16 C15 C4 112(2) . . ? 
C15 O15 La1 130.4(18) . . ? 
C15 O16 C17 117(3) . . ? 
O16 C17 C18 115(3) . . ? 
O15' C15' O16' 119(3) . . ? 
O15' C15' C4 116(3) . . ? 
O16' C15' C4 124(3) . . ? 
C15' O15' La1 135(3) . . ? 
C15' O16' C17' 118(4) . . ? 
O16' C17' C18' 114(3) . . ? 
  
_refine_diff_density_max    0.770 
_refine_diff_density_min   -1.505 
_refine_diff_density_rms    0.104 
  
  
  
  
#===END

