# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex2
_database_code_depnum_ccdc_archive 'CCDC 1474569'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.
2017-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H77 La N2 O5'
_chemical_formula_sum            'C49 H77 La N2 O5'
_chemical_formula_weight         913.03

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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   21.8235(10)
_cell_length_b                   20.4867(8)
_cell_length_c                   10.6023(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4740.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      2.3577
_cell_measurement_theta_max      27.4851

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             1928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.946
_shelx_estimated_absorpt_T_min   0.733
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6955
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42156
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.356
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5581
_reflns_number_gt                4642
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXP-2016/6 (Sheldrick, 2016)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'

_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)+(0.0192P)²+4.4841P] 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_number_reflns         5581
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0625
_refine_ls_wR_factor_gt          0.0553
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.003
_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 0.68473(2) 0.750000 0.70283(2) 0.01358(5) Uani 1 2 d S T P . .
O1 O 0.65911(6) 0.85654(6) 0.66679(13) 0.0166(3) Uani 1 1 d . . . . .
O2 O 0.75476(10) 0.750000 0.8629(2) 0.0341(6) Uani 1 2 d S T P . .
O3 O 0.79286(11) 0.750000 0.5981(2) 0.0363(6) Uani 1 2 d S T P . .
O4 O 0.67869(9) 0.750000 0.45353(19) 0.0196(4) Uani 1 2 d S T P . .
N1 N 0.56004(11) 0.750000 0.6628(2) 0.0137(5) Uani 1 2 d S T P . .
N2 N 0.61261(12) 0.750000 0.9161(2) 0.0311(7) Uani 1 2 d S T P . .
C1 C 0.61112(9) 0.89621(9) 0.68207(18) 0.0142(4) Uani 1 1 d . . . . .
C2 C 0.55280(9) 0.87367(9) 0.64568(18) 0.0144(4) Uani 1 1 d . . . . .
C3 C 0.50114(9) 0.91220(9) 0.66313(19) 0.0163(4) Uani 1 1 d . . . . .
H3 H 0.462227 0.895791 0.638445 0.020 Uiso 1 1 calc R U . . .
C4 C 0.50497(9) 0.97429(9) 0.71592(19) 0.0167(4) Uani 1 1 d . . . . .
C5 C 0.56310(9) 0.99589(9) 0.75061(19) 0.0164(4) Uani 1 1 d . . . . .
H5 H 0.566596 1.038020 0.787332 0.020 Uiso 1 1 calc R U . . .
C6 C 0.61649(9) 0.95935(9) 0.73467(18) 0.0153(4) Uani 1 1 d . . . . .
C7 C 0.54617(9) 0.80820(9) 0.58273(19) 0.0152(4) Uani 1 1 d . . . . .
H7A H 0.503592 0.804148 0.551472 0.018 Uiso 1 1 calc R U . . .
H7B H 0.573582 0.807199 0.508361 0.018 Uiso 1 1 calc R U . . .
C8 C 0.52123(13) 0.750000 0.7772(3) 0.0173(6) Uani 1 2 d S T P . .
H8A H 0.511867 0.704278 0.800471 0.021 Uiso 0.5 1 calc R U P . .
H8B H 0.481973 0.771963 0.757522 0.021 Uiso 0.5 1 calc R U P . .
C9 C 0.55014(18) 0.78331(19) 0.8880(4) 0.0168(8) Uani 0.5 1 d . . P . .
H9A H 0.522972 0.779912 0.962454 0.020 Uiso 0.5 1 calc R U P . .
H9B H 0.556520 0.830135 0.868971 0.020 Uiso 0.5 1 calc R U P . .
C10 C 0.6113(3) 0.6931(2) 0.9692(5) 0.0248(11) Uani 0.5 1 d . . P . .
H10A H 0.653109 0.679674 0.990897 0.037 Uiso 0.5 1 calc R U P . .
H10B H 0.593389 0.661244 0.910869 0.037 Uiso 0.5 1 calc R U P . .
H10C H 0.586422 0.695186 1.046059 0.037 Uiso 0.5 1 calc R U P . .
C11 C 0.6406(2) 0.8035(2) 1.0098(5) 0.0251(11) Uani 0.5 1 d . . P . .
H11A H 0.638229 0.846649 0.970389 0.038 Uiso 0.5 1 calc R U P . .
H11B H 0.683503 0.792840 1.027733 0.038 Uiso 0.5 1 calc R U P . .
H11C H 0.617186 0.803622 1.088690 0.038 Uiso 0.5 1 calc R U P . .
C12 C 0.67967(9) 0.98792(9) 0.76740(19) 0.0175(4) Uani 1 1 d . . . . .
C13 C 0.71454(10) 0.94474(10) 0.8612(2) 0.0241(5) Uani 1 1 d . . . . .
H13A H 0.691777 0.942535 0.940764 0.036 Uiso 1 1 calc R U . . .
H13B H 0.755217 0.963373 0.876656 0.036 Uiso 1 1 calc R U . . .
H13C H 0.718927 0.900725 0.826163 0.036 Uiso 1 1 calc R U . . .
C14 C 0.71691(10) 0.99461(11) 0.6458(2) 0.0265(5) Uani 1 1 d . . . . .
H14A H 0.721544 0.951613 0.606385 0.040 Uiso 1 1 calc R U . . .
H14B H 0.757452 1.012473 0.665466 0.040 Uiso 1 1 calc R U . . .
H14C H 0.695580 1.024017 0.587579 0.040 Uiso 1 1 calc R U . . .
C15 C 0.67539(10) 1.05587(10) 0.8275(2) 0.0241(5) Uani 1 1 d . . . . .
H15A H 0.655868 1.086107 0.768249 0.036 Uiso 1 1 calc R U . . .
H15B H 0.716644 1.071569 0.847901 0.036 Uiso 1 1 calc R U . . .
H15C H 0.650932 1.053358 0.904909 0.036 Uiso 1 1 calc R U . . .
C16 C 0.44704(10) 1.01508(10) 0.7383(2) 0.0229(5) Uani 1 1 d . . . . .
C17 C 0.40189(11) 1.00773(12) 0.6291(2) 0.0336(6) Uani 1 1 d . . . . .
H17A H 0.387302 0.962530 0.625384 0.050 Uiso 1 1 calc R U . . .
H17B H 0.422377 1.018863 0.549737 0.050 Uiso 1 1 calc R U . . .
H17C H 0.367005 1.037087 0.642218 0.050 Uiso 1 1 calc R U . . .
C18 C 0.46223(13) 1.08800(12) 0.7468(4) 0.0559(9) Uani 1 1 d . . . . .
H18A H 0.424138 1.113276 0.749939 0.084 Uiso 1 1 calc R U . . .
H18B H 0.486066 1.101056 0.672629 0.084 Uiso 1 1 calc R U . . .
H18C H 0.486214 1.096294 0.823290 0.084 Uiso 1 1 calc R U . . .
C19 C 0.41683(14) 0.99249(18) 0.8594(3) 0.0588(10) Uani 1 1 d . . . . .
H19A H 0.379698 1.018240 0.874415 0.088 Uiso 1 1 calc R U . . .
H19B H 0.445296 0.998390 0.929922 0.088 Uiso 1 1 calc R U . . .
H19C H 0.405959 0.946232 0.852013 0.088 Uiso 1 1 calc R U . . .
C20 C 0.80237(13) 0.750000 0.9415(3) 0.0239(7) Uani 1 2 d S T P . .
C21 C 0.82851(10) 0.80818(11) 0.9839(2) 0.0252(5) Uani 1 1 d . . . . .
H21 H 0.812594 0.848680 0.955116 0.030 Uiso 1 1 calc R U . . .
C22 C 0.87742(10) 0.80771(11) 1.0677(2) 0.0224(5) Uani 1 1 d . . . . .
H22 H 0.894113 0.848093 1.095207 0.027 Uiso 1 1 calc R U . . .
C23 C 0.90261(13) 0.750000 1.1122(3) 0.0189(6) Uani 1 2 d S T P . .
C24 C 0.95560(14) 0.750000 1.2041(3) 0.0237(6) Uani 1 2 d S T P . .
H24A H 0.960689 0.793856 1.239459 0.036 Uiso 0.5 1 calc R U P . .
H24B H 0.993194 0.737184 1.159992 0.036 Uiso 0.5 1 calc R U P . .
H24C H 0.947267 0.718961 1.272272 0.036 Uiso 0.5 1 calc R U P . .
C25 C 0.83294(12) 0.69462(14) 0.6045(3) 0.0425(7) Uani 1 1 d . . . . .
H25A H 0.812100 0.654731 0.573826 0.051 Uiso 1 1 calc R U . . .
H25B H 0.847192 0.687186 0.691941 0.051 Uiso 1 1 calc R U . . .
C26 C 0.88600(11) 0.71275(14) 0.5191(3) 0.0449(7) Uani 1 1 d . . . . .
H26A H 0.879644 0.695494 0.432840 0.054 Uiso 1 1 calc R U . . .
H26B H 0.925124 0.695493 0.552569 0.054 Uiso 1 1 calc R U . . .
C27 C 0.69258(13) 0.80659(12) 0.3782(2) 0.0400(7) Uani 1 1 d . . . . .
H27A H 0.710220 0.841554 0.431437 0.048 Uiso 1 1 calc R U . . .
H27B H 0.654951 0.823442 0.337466 0.048 Uiso 1 1 calc R U . . .
C28 C 0.73731(15) 0.78563(13) 0.2818(3) 0.0467(7) Uani 1 1 d . . . . .
H28A H 0.725368 0.802429 0.197780 0.056 Uiso 1 1 calc R U . . .
H28B H 0.778636 0.802427 0.302523 0.056 Uiso 1 1 calc R U . . .


_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 O2 2.284(2) . ?
La1 O1 2.2853(13) . ?
La1 O1 2.2854(13) 8_575 ?
La1 O3 2.608(2) . ?
La1 O4 2.646(2) . ?
La1 N1 2.754(2) . ?
La1 N2 2.755(3) . ?
O1 C1 1.335(2) . ?
O2 C20 1.332(4) . ?
O3 C25 1.434(3) 8_575 ?
O3 C25 1.434(3) . ?
O4 C27 1.440(2) . ?
O4 C27 1.440(2) 8_575 ?
N1 C8 1.480(4) . ?
N1 C7 1.494(2) . ?
N1 C7 1.494(2) 8_575 ?
N2 C10 1.296(5) 8_575 ?
N2 C10 1.296(5) . ?
N2 C9 1.554(4) 8_575 ?
N2 C9 1.554(4) . ?
N2 C11 1.600(5) . ?
N2 C11 1.600(5) 8_575 ?
C1 C2 1.408(3) . ?
C1 C6 1.414(3) . ?
C2 C3 1.389(3) . ?
C2 C7 1.505(3) . ?
C3 C4 1.392(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 C16 1.534(3) . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C6 C12 1.538(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.498(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 H8A 0.9900 8_575 ?
C8 H8B 0.9900 8_575 ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 H11A 1.004(18) 8_575 ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.530(3) . ?
C12 C13 1.533(3) . ?
C12 C15 1.534(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C19 1.516(3) . ?
C16 C17 1.527(3) . ?
C16 C18 1.533(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.396(3) . ?
C20 C21 1.396(3) 8_575 ?
C21 C22 1.388(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.512(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24A 0.980(12) 8_575 ?
C24 H24B 0.980(14) 8_575 ?
C24 H24C 0.98(3) 8_575 ?
C25 C26 1.516(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C26 1.526(6) 8_575 ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.477(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C28 1.460(5) 8_575 ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?

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
O2 La1 O1 106.74(4) . . ?
O2 La1 O1 106.74(3) . 8_575 ?
O1 La1 O1 145.52(7) . 8_575 ?
O2 La1 O3 73.20(8) . . ?
O1 La1 O3 98.64(4) . . ?
O1 La1 O3 98.64(4) 8_575 . ?
O2 La1 O4 140.85(7) . . ?
O1 La1 O4 79.68(4) . . ?
O1 La1 O4 79.68(4) 8_575 . ?
O3 La1 O4 67.66(7) . . ?
O2 La1 N1 140.88(8) . . ?
O1 La1 N1 74.48(4) . . ?
O1 La1 N1 74.48(4) 8_575 . ?
O3 La1 N1 145.93(7) . . ?
O4 La1 N1 78.27(7) . . ?
O2 La1 N2 76.84(8) . . ?
O1 La1 N2 89.85(4) . . ?
O1 La1 N2 89.85(4) 8_575 . ?
O3 La1 N2 150.04(8) . . ?
O4 La1 N2 142.31(7) . . ?
N1 La1 N2 64.04(7) . . ?
C1 O1 La1 138.83(12) . . ?
C20 O2 La1 170.7(2) . . ?
C25 O3 C25 104.6(3) 8_575 . ?
C25 O3 La1 122.13(14) 8_575 . ?
C25 O3 La1 122.13(14) . . ?
C27 O4 C27 107.2(2) . 8_575 ?
C27 O4 La1 122.92(14) . . ?
C27 O4 La1 122.92(14) 8_575 . ?
C8 N1 C7 110.47(14) . . ?
C8 N1 C7 110.47(14) . 8_575 ?
C7 N1 C7 105.9(2) . 8_575 ?
C8 N1 La1 116.04(16) . . ?
C7 N1 La1 106.72(12) . . ?
C7 N1 La1 106.72(12) 8_575 . ?
C10 N2 C10 128.4(5) 8_575 . ?
C10 N2 C9 117.4(3) 8_575 8_575 ?
C10 N2 C9 70.7(3) . 8_575 ?
C10 N2 C9 70.7(3) 8_575 . ?
C10 N2 C9 117.4(3) . . ?
C9 N2 C9 52.1(3) 8_575 . ?
C10 N2 C11 28.6(3) 8_575 . ?
C10 N2 C11 110.8(4) . . ?
C9 N2 C11 139.0(3) 8_575 . ?
C9 N2 C11 98.8(3) . . ?
C10 N2 C11 110.8(4) 8_575 8_575 ?
C10 N2 C11 28.6(3) . 8_575 ?
C9 N2 C11 98.8(3) 8_575 8_575 ?
C9 N2 C11 139.0(3) . 8_575 ?
C11 N2 C11 86.4(4) . 8_575 ?
C10 N2 La1 111.7(3) 8_575 . ?
C10 N2 La1 111.7(3) . . ?
C9 N2 La1 110.09(19) 8_575 . ?
C9 N2 La1 110.09(19) . . ?
C11 N2 La1 107.0(2) . . ?
C11 N2 La1 107.0(2) 8_575 . ?
O1 C1 C2 118.43(17) . . ?
O1 C1 C6 122.67(18) . . ?
C2 C1 C6 118.90(18) . . ?
C3 C2 C1 120.73(18) . . ?
C3 C2 C7 119.18(18) . . ?
C1 C2 C7 120.06(17) . . ?
C2 C3 C4 121.60(19) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 116.82(18) . . ?
C3 C4 C16 120.67(19) . . ?
C5 C4 C16 122.47(18) . . ?
C4 C5 C6 123.93(18) . . ?
C4 C5 H5 118.0 . . ?
C6 C5 H5 118.0 . . ?
C5 C6 C1 118.00(18) . . ?
C5 C6 C12 121.16(17) . . ?
C1 C6 C12 120.77(18) . . ?
N1 C7 C2 116.09(16) . . ?
N1 C7 H7A 108.3 . . ?
C2 C7 H7A 108.3 . . ?
N1 C7 H7B 108.3 . . ?
C2 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
N1 C8 C9 113.7(2) . . ?
N1 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N1 C8 H8A 108.822(4) . 8_575 ?
C9 C8 H8A 57.34(16) . 8_575 ?
H8A C8 H8A 142.2 . 8_575 ?
H8B C8 H8A 56.2 . 8_575 ?
N1 C8 H8B 108.82(12) . 8_575 ?
C9 C8 H8B 137.46(19) . 8_575 ?
H8A C8 H8B 56.2 . 8_575 ?
H8B C8 H8B 54.1 . 8_575 ?
H8A C8 H8B 107.7 8_575 8_575 ?
C8 C9 N2 108.7(3) . . ?
C8 C9 H9A 110.0 . . ?
N2 C9 H9A 110.0 . . ?
C8 C9 H9B 110.0 . . ?
N2 C9 H9B 110.0 . . ?
H9A C9 H9B 108.3 . . ?
C8 C9 H8A 40.87(14) . 8_575 ?
N2 C9 H8A 143.4(3) . 8_575 ?
H9A C9 H8A 101.7 . 8_575 ?
H9B C9 H8A 75.6 . 8_575 ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C10 H11A 136.2(17) . 8_575 ?
H10A C10 H11A 39.2 . 8_575 ?
H10B C10 H11A 72.7 . 8_575 ?
H10C C10 H11A 110.5 . 8_575 ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 C13 109.56(18) . . ?
C14 C12 C15 107.54(17) . . ?
C13 C12 C15 106.50(17) . . ?
C14 C12 C6 108.67(17) . . ?
C13 C12 C6 111.84(16) . . ?
C15 C12 C6 112.61(17) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C16 C17 109.3(2) . . ?
C19 C16 C18 110.0(2) . . ?
C17 C16 C18 106.3(2) . . ?
C19 C16 C4 108.84(19) . . ?
C17 C16 C4 111.17(18) . . ?
C18 C16 C4 111.20(19) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 C21 121.36(14) . . ?
O2 C20 C21 121.36(14) . 8_575 ?
C21 C20 C21 117.3(3) . 8_575 ?
C22 C21 C20 121.0(2) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C21 121.9(2) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C22 C23 C22 117.0(3) 8_575 . ?
C22 C23 C24 121.52(14) 8_575 . ?
C22 C23 C24 121.52(14) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5(2) . 8_575 ?
H24A C24 H24A 132.9 . 8_575 ?
H24B C24 H24A 80.9 . 8_575 ?
H24C C24 H24A 31.1 . 8_575 ?
C23 C24 H24B 109.5(3) . 8_575 ?
H24A C24 H24B 80.9 . 8_575 ?
H24B C24 H24B 31.1 . 8_575 ?
H24C C24 H24B 132.9 . 8_575 ?
H24A C24 H24B 109.5 8_575 8_575 ?
C23 C24 H24C 109.5(5) . 8_575 ?
H24A C24 H24C 31.1 . 8_575 ?
H24B C24 H24C 132.9 . 8_575 ?
H24C C24 H24C 80.9 . 8_575 ?
H24A C24 H24C 109.5 8_575 8_575 ?
H24B C24 H24C 109.5 8_575 8_575 ?
O3 C25 C26 104.1(2) . . ?
O3 C25 H25A 110.9 . . ?
C26 C25 H25A 110.9 . . ?
O3 C25 H25B 110.9 . . ?
C26 C25 H25B 110.9 . . ?
H25A C25 H25B 109.0 . . ?
C25 C26 C26 104.19(16) . 8_575 ?
C25 C26 H26A 110.9 . . ?
C26 C26 H26A 110.9 8_575 . ?
C25 C26 H26B 110.9 . . ?
C26 C26 H26B 110.9 8_575 . ?
H26A C26 H26B 108.9 . . ?
O4 C27 C28 106.8(2) . . ?
O4 C27 H27A 110.4 . . ?
C28 C27 H27A 110.4 . . ?
O4 C27 H27B 110.4 . . ?
C28 C27 H27B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
C28 C28 C27 106.90(14) 8_575 . ?
C28 C28 H28A 110.3 8_575 . ?
C27 C28 H28A 110.3 . . ?
C28 C28 H28B 110.3 8_575 . ?
C27 C28 H28B 110.3 . . ?
H28A C28 H28B 108.6 . . ?

_refine_diff_density_max         0.875
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.075

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex5
_database_code_depnum_ccdc_archive 'CCDC 1524308'
_audit_update_record             
;
2017-10-03 deposited with the CCDC.
2017-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C84 H120 N2 O8 Y2), 3(C4 H8 O)'
_chemical_formula_sum            'C180 H264 N4 O19 Y4'
_chemical_formula_weight         3143.58

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'
Y Y -2.7962 3.5667 '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                   15.5796(11)
_cell_length_b                   18.2982(14)
_cell_length_c                   18.7574(18)
_cell_angle_alpha                75.610(15)
_cell_angle_beta                 70.403(14)
_cell_angle_gamma                66.585(13)
_cell_volume                     4581.5(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    20214
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.6

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.700
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    1.312
_shelx_estimated_absorpt_T_min   0.420
_shelx_estimated_absorpt_T_max   0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4199
_exptl_absorpt_correction_T_max  0.6942
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_reflns_number            40070
_diffrn_reflns_av_unetI/netI     0.1420
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.045
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             18548
_reflns_number_gt                11014
_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       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SHELXTL Ver. 6.10, (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL Ver. 6.10, (Sheldrick, 2000)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1744P)²] 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_number_reflns         18548
_refine_ls_number_parameters     951
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_ref         0.3046
_refine_ls_wR_factor_gt          0.2251
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.072
_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
Y1 Y 0.61231(4) 0.40714(3) 0.00134(3) 0.02763(18) Uani 1 1 d . . . . .
Y2 Y 0.51961(4) 0.09990(3) 0.48580(3) 0.02894(18) Uani 1 1 d . . . . .
O1 O 0.6256(3) 0.3069(2) -0.0457(3) 0.0421(10) Uani 1 1 d . . . . .
O2 O 0.7309(3) 0.4494(2) -0.0528(2) 0.0351(9) Uani 1 1 d . . . . .
O3 O 0.5001(3) 0.5173(2) 0.0634(2) 0.0319(9) Uani 1 1 d . . . . .
O4 O 0.5624(3) 0.3453(2) 0.1271(2) 0.0445(11) Uani 1 1 d . . . . .
O5 O 0.4197(3) 0.2029(2) 0.4403(2) 0.0403(10) Uani 1 1 d . . . . .
O6 O 0.6643(3) 0.0814(2) 0.4156(2) 0.0339(9) Uani 1 1 d . . . . .
O8 O 0.4443(4) 0.1329(3) 0.6117(2) 0.0501(12) Uani 1 1 d . . . . .
O7 O 0.4641(3) 0.0258(2) 0.4425(2) 0.0347(9) Uani 1 1 d . . . . .
O9 O 0.2295(10) 0.7615(7) 0.2762(7) 0.083(2) Uani 0.5 1 d . . P . .
C90 C 0.9968(10) 0.6995(8) 0.3026(7) 0.0458(13) Uani 0.5 1 d . . P . .
H90A H 0.982847 0.738195 0.336442 0.055 Uiso 0.5 1 calc R U P . .
H90B H 1.045126 0.648582 0.316853 0.055 Uiso 0.5 1 calc R U P . .
N2 N 0.5569(3) 0.2163(3) 0.5085(3) 0.0329(11) Uani 1 1 d . . . . .
N1 N 0.7527(3) 0.2961(3) 0.0459(3) 0.0307(10) Uani 1 1 d . . . . .
C1 C 0.6684(4) 0.2262(3) -0.0384(3) 0.0342(13) Uani 1 1 d . . . . .
C2 C 0.6221(5) 0.1764(4) -0.0417(4) 0.0425(15) Uani 1 1 d . . . . .
C3 C 0.6727(5) 0.0938(4) -0.0331(4) 0.0432(15) Uani 1 1 d . . . . .
H3 H 0.643214 0.059254 -0.036340 0.052 Uiso 1 1 calc R U . . .
C4 C 0.7636(5) 0.0598(4) -0.0200(3) 0.0400(14) Uani 1 1 d . . . . .
C5 C 0.8076(5) 0.1104(3) -0.0172(4) 0.0384(14) Uani 1 1 d . . . . .
H5 H 0.869848 0.088846 -0.009103 0.046 Uiso 1 1 calc R U . . .
C6 C 0.7610(4) 0.1931(3) -0.0261(4) 0.0377(14) Uani 1 1 d . . . . .
C7 C 0.8267(4) 0.4314(3) -0.0616(3) 0.0306(12) Uani 1 1 d . . . . .
C8 C 0.8818(4) 0.4729(3) -0.1228(3) 0.0341(13) Uani 1 1 d . . . . .
C9 C 0.9793(4) 0.4511(3) -0.1254(3) 0.0345(13) Uani 1 1 d . . . . .
H9 H 1.016703 0.477734 -0.164972 0.041 Uiso 1 1 calc R U . . .
C10 C 1.0258(4) 0.3919(3) -0.0731(4) 0.0345(13) Uani 1 1 d . . . . .
C11 C 0.9703(4) 0.3539(4) -0.0169(4) 0.0375(14) Uani 1 1 d . . . . .
H11 H 0.999580 0.313346 0.018260 0.045 Uiso 1 1 calc R U . . .
C12 C 0.8712(4) 0.3723(3) -0.0088(3) 0.0305(12) Uani 1 1 d . . . . .
C13 C 0.8106(4) 0.2471(4) -0.0192(4) 0.0402(14) Uani 1 1 d . . . . .
H13A H 0.874810 0.213830 -0.011561 0.048 Uiso 1 1 calc R U . . .
H13B H 0.819944 0.283505 -0.067038 0.048 Uiso 1 1 calc R U . . .
C14 C 0.8146(4) 0.3330(4) 0.0596(3) 0.0356(13) Uani 1 1 d . . . . .
H14A H 0.860387 0.291093 0.086159 0.043 Uiso 1 1 calc R U . . .
H14B H 0.772726 0.373254 0.094163 0.043 Uiso 1 1 calc R U . . .
C15 C 0.7174(4) 0.2489(4) 0.1173(4) 0.0409(15) Uani 1 1 d . . . . .
H15A H 0.698332 0.209219 0.105479 0.049 Uiso 1 1 calc R U . . .
H15B H 0.770307 0.219660 0.141847 0.049 Uiso 1 1 calc R U . . .
C16 C 0.6350(6) 0.2982(5) 0.1705(4) 0.0568(19) Uani 1 1 d . . . . .
H16 H 0.654568 0.334317 0.188346 0.068 Uiso 1 1 calc R U . . .
C17 C 0.5783(5) 0.2532(4) 0.2390(4) 0.061(2) Uani 1 1 d . . . . .
H17A H 0.578424 0.204682 0.225617 0.073 Uiso 1 1 calc R U . . .
H17B H 0.604539 0.238740 0.283354 0.073 Uiso 1 1 calc R U . . .
C18 C 0.4804(5) 0.3150(5) 0.2530(5) 0.068(2) Uani 1 1 d . . . . .
H18A H 0.431008 0.291129 0.283728 0.081 Uiso 1 1 calc R U . . .
H18B H 0.476874 0.356676 0.279215 0.081 Uiso 1 1 calc R U . . .
C19 C 0.4674(5) 0.3484(5) 0.1757(4) 0.0517(18) Uani 1 1 d . . . . .
H19A H 0.442124 0.316283 0.158808 0.062 Uiso 1 1 calc R U . . .
H19B H 0.422070 0.403915 0.174852 0.062 Uiso 1 1 calc R U . . .
C20 C 0.5196(5) 0.2088(4) -0.0529(5) 0.0521(18) Uani 1 1 d . . . . .
C21 C 0.4500(6) 0.2571(5) 0.0129(6) 0.075(3) Uani 1 1 d . . . . .
H21A H 0.461479 0.226292 0.061004 0.112 Uiso 1 1 calc R U . . .
H21B H 0.383467 0.268326 0.013417 0.112 Uiso 1 1 calc R U . . .
H21C H 0.461053 0.307357 0.005674 0.112 Uiso 1 1 calc R U . . .
C22 C 0.4816(6) 0.1409(5) -0.0512(6) 0.082(3) Uani 1 1 d . . . . .
H22A H 0.521484 0.111544 -0.094279 0.124 Uiso 1 1 calc R U . . .
H22B H 0.414904 0.164589 -0.054184 0.124 Uiso 1 1 calc R U . . .
H22C H 0.484988 0.104351 -0.004035 0.124 Uiso 1 1 calc R U . . .
C23 C 0.5179(6) 0.2608(5) -0.1303(5) 0.070(2) Uani 1 1 d . . . . .
H23A H 0.544833 0.301893 -0.135308 0.104 Uiso 1 1 calc R U . . .
H23B H 0.451462 0.286061 -0.134049 0.104 Uiso 1 1 calc R U . . .
H23C H 0.556183 0.227454 -0.170771 0.104 Uiso 1 1 calc R U . . .
C24 C 0.8122(5) -0.0323(4) -0.0078(4) 0.0457(16) Uani 1 1 d . . . . .
C25 C 0.9139(7) -0.0594(5) 0.0050(6) 0.073(2) Uani 1 1 d . . . . .
H25A H 0.954719 -0.035649 -0.037797 0.109 Uiso 1 1 calc R U . . .
H25B H 0.942568 -0.117482 0.009001 0.109 Uiso 1 1 calc R U . . .
H25C H 0.908186 -0.041997 0.051667 0.109 Uiso 1 1 calc R U . . .
C26 C 0.7480(7) -0.0666(5) 0.0612(5) 0.078(3) Uani 1 1 d . . . . .
H26A H 0.774880 -0.124828 0.066633 0.116 Uiso 1 1 calc R U . . .
H26B H 0.683314 -0.048673 0.054488 0.116 Uiso 1 1 calc R U . . .
H26C H 0.744740 -0.048260 0.106616 0.116 Uiso 1 1 calc R U . . .
C27 C 0.8283(8) -0.0663(5) -0.0796(5) 0.082(3) Uani 1 1 d . . . . .
H27A H 0.865595 -0.040381 -0.123254 0.123 Uiso 1 1 calc R U . . .
H27B H 0.766055 -0.056505 -0.087616 0.123 Uiso 1 1 calc R U . . .
H27C H 0.863449 -0.123713 -0.073520 0.123 Uiso 1 1 calc R U . . .
C28 C 0.8373(4) 0.5404(4) -0.1795(4) 0.0408(15) Uani 1 1 d . . . . .
C29 C 0.7585(5) 0.6078(4) -0.1353(5) 0.0546(18) Uani 1 1 d . . . . .
H29A H 0.707912 0.588176 -0.100394 0.082 Uiso 1 1 calc R U . . .
H29B H 0.730946 0.652583 -0.170878 0.082 Uiso 1 1 calc R U . . .
H29C H 0.786616 0.625427 -0.106696 0.082 Uiso 1 1 calc R U . . .
C30 C 0.7945(5) 0.5101(4) -0.2232(4) 0.0479(16) Uani 1 1 d . . . . .
H30A H 0.844076 0.464434 -0.247355 0.072 Uiso 1 1 calc R U . . .
H30B H 0.770794 0.552640 -0.261962 0.072 Uiso 1 1 calc R U . . .
H30C H 0.741211 0.493928 -0.188166 0.072 Uiso 1 1 calc R U . . .
C31 C 0.9129(6) 0.5755(5) -0.2380(5) 0.072(3) Uani 1 1 d . . . . .
H31A H 0.936018 0.600447 -0.211767 0.108 Uiso 1 1 calc R U . . .
H31B H 0.883169 0.615355 -0.275650 0.108 Uiso 1 1 calc R U . . .
H31C H 0.967107 0.532691 -0.263268 0.108 Uiso 1 1 calc R U . . .
C32 C 1.1331(4) 0.3767(4) -0.0796(4) 0.0462(16) Uani 1 1 d . . . . .
C33 C 1.1708(6) 0.3044(5) -0.0234(7) 0.089(3) Uani 1 1 d . . . . .
H33A H 1.238185 0.295097 -0.028311 0.134 Uiso 1 1 calc R U . . .
H33B H 1.165630 0.257370 -0.034225 0.134 Uiso 1 1 calc R U . . .
H33C H 1.132591 0.314589 0.028202 0.134 Uiso 1 1 calc R U . . .
C34 C 1.1388(5) 0.4492(5) -0.0598(5) 0.059(2) Uani 1 1 d . . . . .
H34A H 1.098694 0.458461 -0.008411 0.088 Uiso 1 1 calc R U . . .
H34B H 1.115808 0.495911 -0.095562 0.088 Uiso 1 1 calc R U . . .
H34C H 1.205550 0.440094 -0.062672 0.088 Uiso 1 1 calc R U . . .
C35 C 1.1953(5) 0.3624(6) -0.1606(6) 0.082(3) Uani 1 1 d . . . . .
H35A H 1.196707 0.312661 -0.171357 0.123 Uiso 1 1 calc R U . . .
H35B H 1.260822 0.358674 -0.165405 0.123 Uiso 1 1 calc R U . . .
H35C H 1.167969 0.406672 -0.196601 0.123 Uiso 1 1 calc R U . . .
C36 C 0.5168(4) 0.5249(3) 0.1272(3) 0.0338(13) Uani 1 1 d . . . . .
C37 C 0.4423(5) 0.5391(4) 0.1953(4) 0.0486(17) Uani 1 1 d . . . . .
H37 H 0.378416 0.547458 0.196295 0.058 Uiso 1 1 calc R U . . .
C38 C 0.4632(6) 0.5407(5) 0.2611(4) 0.058(2) Uani 1 1 d . . . . .
H38 H 0.412581 0.549426 0.306216 0.070 Uiso 1 1 calc R U . . .
C39 C 0.5537(6) 0.5302(5) 0.2630(4) 0.0570(19) Uani 1 1 d . . . . .
C40 C 0.6272(5) 0.5184(4) 0.1949(4) 0.0458(16) Uani 1 1 d . . . . .
H40 H 0.690513 0.511731 0.194242 0.055 Uiso 1 1 calc R U . . .
C41 C 0.6088(4) 0.5165(3) 0.1282(4) 0.0357(13) Uani 1 1 d . . . . .
H41 H 0.659406 0.509408 0.082986 0.043 Uiso 1 1 calc R U . . .
C42 C 0.5763(7) 0.5321(7) 0.3345(5) 0.086(3) Uani 1 1 d . . . . .
H42A H 0.606341 0.477539 0.356785 0.130 Uiso 1 1 calc R U . . .
H42B H 0.516783 0.558311 0.370907 0.130 Uiso 1 1 calc R U . . .
H42C H 0.620454 0.561504 0.321932 0.130 Uiso 1 1 calc R U . . .
C43 C 0.3706(5) 0.2805(3) 0.4526(3) 0.0369(14) Uani 1 1 d . . . . .
C44 C 0.2697(5) 0.3168(4) 0.4605(3) 0.0397(14) Uani 1 1 d . . . . .
C45 C 0.2271(5) 0.3967(4) 0.4734(4) 0.0427(15) Uani 1 1 d . . . . .
H45 H 0.160531 0.422325 0.477002 0.051 Uiso 1 1 calc R U . . .
C46 C 0.2765(5) 0.4402(4) 0.4813(4) 0.0447(16) Uani 1 1 d . . . . .
C47 C 0.3748(5) 0.4047(3) 0.4730(3) 0.0382(14) Uani 1 1 d . . . . .
H47 H 0.410079 0.434478 0.476388 0.046 Uiso 1 1 calc R U . . .
C48 C 0.4227(4) 0.3244(3) 0.4595(3) 0.0363(13) Uani 1 1 d . . . . .
C49 C 0.7318(4) 0.1174(3) 0.3844(3) 0.0299(12) Uani 1 1 d . . . . .
C50 C 0.8067(4) 0.0965(3) 0.3166(4) 0.0369(14) Uani 1 1 d . . . . .
C51 C 0.8666(4) 0.1423(4) 0.2852(4) 0.0393(14) Uani 1 1 d . . . . .
H51 H 0.913975 0.130146 0.238958 0.047 Uiso 1 1 calc R U . . .
C52 C 0.8610(4) 0.2052(4) 0.3178(4) 0.0388(14) Uani 1 1 d . . . . .
C53 C 0.7913(4) 0.2198(3) 0.3868(3) 0.0357(13) Uani 1 1 d . . . . .
H53 H 0.786503 0.260429 0.411869 0.043 Uiso 1 1 calc R U . . .
C54 C 0.7281(4) 0.1769(3) 0.4205(3) 0.0329(13) Uani 1 1 d . . . . .
C55 C 0.5285(4) 0.2876(4) 0.4515(4) 0.0381(14) Uani 1 1 d . . . . .
H55A H 0.551919 0.328276 0.455920 0.046 Uiso 1 1 calc R U . . .
H55B H 0.560964 0.271779 0.400251 0.046 Uiso 1 1 calc R U . . .
C56 C 0.6638(4) 0.1905(4) 0.4998(3) 0.0363(13) Uani 1 1 d . . . . .
H56A H 0.682690 0.140510 0.534289 0.044 Uiso 1 1 calc R U . . .
H56B H 0.675774 0.231436 0.516389 0.044 Uiso 1 1 calc R U . . .
C57 C 0.5028(5) 0.2382(4) 0.5875(4) 0.0465(16) Uani 1 1 d . . . . .
H57A H 0.537805 0.263065 0.603092 0.056 Uiso 1 1 calc R U . . .
H57B H 0.438642 0.278205 0.586310 0.056 Uiso 1 1 calc R U . . .
C58 C 0.4907(6) 0.1701(5) 0.6438(5) 0.065(2) Uani 1 1 d . . . . .
H58 H 0.553717 0.131692 0.651954 0.078 Uiso 1 1 calc R U . . .
C59 C 0.4157(9) 0.1931(7) 0.7200(4) 0.105(4) Uani 1 1 d . . . . .
H59A H 0.447310 0.190486 0.758301 0.126 Uiso 1 1 calc R U . . .
H59B H 0.368304 0.247177 0.713252 0.126 Uiso 1 1 calc R U . . .
C60 C 0.3701(6) 0.1317(5) 0.7415(4) 0.068(2) Uani 1 1 d . . . . .
H60A H 0.305627 0.150230 0.777016 0.081 Uiso 1 1 calc R U . . .
H60B H 0.409976 0.081703 0.765739 0.081 Uiso 1 1 calc R U . . .
C61 C 0.3629(6) 0.1194(5) 0.6678(4) 0.063(2) Uani 1 1 d . . . . .
H61A H 0.364773 0.064611 0.670600 0.075 Uiso 1 1 calc R U . . .
H61B H 0.302484 0.157493 0.656241 0.075 Uiso 1 1 calc R U . . .
C62 C 0.2104(4) 0.2719(4) 0.4498(4) 0.0426(15) Uani 1 1 d . . . . .
C63 C 0.1034(5) 0.3223(5) 0.4608(5) 0.0580(19) Uani 1 1 d . . . . .
H63A H 0.074652 0.333408 0.513265 0.087 Uiso 1 1 calc R U . . .
H63B H 0.070432 0.293202 0.449417 0.087 Uiso 1 1 calc R U . . .
H63C H 0.096786 0.372582 0.426750 0.087 Uiso 1 1 calc R U . . .
C64 C 0.2157(5) 0.1961(4) 0.5078(4) 0.0516(18) Uani 1 1 d . . . . .
H64A H 0.282649 0.160409 0.500478 0.077 Uiso 1 1 calc R U . . .
H64B H 0.177227 0.169189 0.500721 0.077 Uiso 1 1 calc R U . . .
H64C H 0.190552 0.210682 0.559087 0.077 Uiso 1 1 calc R U . . .
C65 C 0.2513(5) 0.2489(4) 0.3678(4) 0.0478(16) Uani 1 1 d . . . . .
H65A H 0.254865 0.296176 0.331277 0.072 Uiso 1 1 calc R U . . .
H65B H 0.208879 0.227414 0.358366 0.072 Uiso 1 1 calc R U . . .
H65C H 0.315627 0.208565 0.362543 0.072 Uiso 1 1 calc R U . . .
C66 C 0.2186(5) 0.5277(4) 0.4981(4) 0.0501(18) Uani 1 1 d . . . . .
C67 C 0.1441(7) 0.5269(5) 0.5754(6) 0.084(3) Uani 1 1 d . . . . .
H67A H 0.177073 0.495278 0.614446 0.126 Uiso 1 1 calc R U . . .
H67B H 0.099018 0.503473 0.573651 0.126 Uiso 1 1 calc R U . . .
H67C H 0.108913 0.581498 0.587233 0.126 Uiso 1 1 calc R U . . .
C68 C 0.2856(6) 0.5703(4) 0.4996(5) 0.062(2) Uani 1 1 d . . . . .
H68A H 0.312993 0.545416 0.542778 0.093 Uiso 1 1 calc R U . . .
H68B H 0.248440 0.626613 0.504190 0.093 Uiso 1 1 calc R U . . .
H68C H 0.337497 0.565685 0.452653 0.093 Uiso 1 1 calc R U . . .
C69 C 0.1678(6) 0.5750(4) 0.4345(5) 0.069(2) Uani 1 1 d . . . . .
H69A H 0.145876 0.632095 0.437016 0.103 Uiso 1 1 calc R U . . .
H69B H 0.112573 0.559445 0.441357 0.103 Uiso 1 1 calc R U . . .
H69C H 0.213097 0.563155 0.385209 0.103 Uiso 1 1 calc R U . . .
C70 C 0.8254(4) 0.0236(3) 0.2795(3) 0.0364(14) Uani 1 1 d . . . . .
C71 C 0.7395(5) 0.0373(4) 0.2482(4) 0.0489(17) Uani 1 1 d . . . . .
H71A H 0.679447 0.051323 0.288325 0.073 Uiso 1 1 calc R U . . .
H71B H 0.748600 -0.011554 0.230581 0.073 Uiso 1 1 calc R U . . .
H71C H 0.736473 0.080570 0.205954 0.073 Uiso 1 1 calc R U . . .
C72 C 0.8379(5) -0.0517(4) 0.3389(4) 0.0516(18) Uani 1 1 d . . . . .
H72A H 0.779892 -0.043652 0.381272 0.077 Uiso 1 1 calc R U . . .
H72B H 0.893261 -0.061652 0.357407 0.077 Uiso 1 1 calc R U . . .
H72C H 0.848572 -0.097469 0.315704 0.077 Uiso 1 1 calc R U . . .
C73 C 0.9153(5) 0.0082(4) 0.2121(4) 0.055(2) Uani 1 1 d . . . . .
H73A H 0.925592 -0.039683 0.192349 0.083 Uiso 1 1 calc R U . . .
H73B H 0.971318 0.000717 0.228585 0.083 Uiso 1 1 calc R U . . .
H73C H 0.906367 0.053859 0.172287 0.083 Uiso 1 1 calc R U . . .
C74 C 0.9272(5) 0.2552(4) 0.2837(4) 0.0500(17) Uani 1 1 d . . . . .
C75 C 0.9792(6) 0.2507(5) 0.3407(4) 0.060(2) Uani 1 1 d . . . . .
H75A H 1.018725 0.195297 0.352878 0.090 Uiso 1 1 calc R U . . .
H75B H 0.931924 0.270539 0.386871 0.090 Uiso 1 1 calc R U . . .
H75C H 1.020414 0.283237 0.318877 0.090 Uiso 1 1 calc R U . . .
C76 C 0.8621(6) 0.3437(5) 0.2650(5) 0.064(2) Uani 1 1 d . . . . .
H76A H 0.902314 0.377085 0.242823 0.096 Uiso 1 1 calc R U . . .
H76B H 0.815176 0.363023 0.311522 0.096 Uiso 1 1 calc R U . . .
H76C H 0.828261 0.346238 0.228960 0.096 Uiso 1 1 calc R U . . .
C77 C 1.0016(5) 0.2268(5) 0.2091(4) 0.061(2) Uani 1 1 d . . . . .
H77A H 1.042321 0.259769 0.188704 0.092 Uiso 1 1 calc R U . . .
H77B H 0.967749 0.231499 0.172286 0.092 Uiso 1 1 calc R U . . .
H77C H 1.041562 0.171120 0.219356 0.092 Uiso 1 1 calc R U . . .
C78 C 0.4234(4) 0.0429(3) 0.3832(3) 0.0363(14) Uani 1 1 d . . . . .
C79 C 0.3375(5) 0.0295(4) 0.3942(4) 0.0492(17) Uani 1 1 d . . . . .
H79 H 0.306392 0.009006 0.442806 0.059 Uiso 1 1 calc R U . . .
C80 C 0.2983(6) 0.0464(5) 0.3335(6) 0.070(2) Uani 1 1 d . . . . .
H80 H 0.241397 0.035811 0.340827 0.084 Uiso 1 1 calc R U . . .
C81 C 0.3416(7) 0.0789(6) 0.2618(5) 0.074(2) Uani 1 1 d . . . . .
C82 C 0.4245(7) 0.0913(6) 0.2520(4) 0.074(3) Uani 1 1 d . . . . .
H82 H 0.455388 0.111310 0.203095 0.088 Uiso 1 1 calc R U . . .
C83 C 0.4664(5) 0.0753(4) 0.3120(4) 0.0499(17) Uani 1 1 d . . . . .
H83 H 0.523093 0.086517 0.303967 0.060 Uiso 1 1 calc R U . . .
C84 C 0.2990(10) 0.0987(9) 0.1943(7) 0.137(5) Uani 1 1 d . . . . .
H84A H 0.281885 0.054059 0.191912 0.206 Uiso 1 1 calc R U . . .
H84B H 0.346606 0.108119 0.147486 0.206 Uiso 1 1 calc R U . . .
H84C H 0.241472 0.146547 0.200644 0.206 Uiso 1 1 calc R U . . .
C85 C 0.2738(17) 0.7622(12) 0.3318(11) 0.083(2) Uani 0.5 1 d . . P . .
H85A H 0.228750 0.761323 0.382868 0.100 Uiso 0.5 1 calc R U P . .
H85B H 0.332361 0.714548 0.331945 0.100 Uiso 0.5 1 calc R U P . .
C86 C 0.2974(16) 0.8301(11) 0.3138(11) 0.083(2) Uani 0.5 1 d . . P . .
H86A H 0.366480 0.817863 0.287357 0.100 Uiso 0.5 1 calc R U P . .
H86B H 0.283909 0.852745 0.360238 0.100 Uiso 0.5 1 calc R U P . .
C87 C 0.2389(16) 0.8863(12) 0.2650(11) 0.083(2) Uani 0.5 1 d . . P . .
H87A H 0.192070 0.932476 0.290918 0.100 Uiso 0.5 1 calc R U P . .
H87B H 0.279945 0.905649 0.217899 0.100 Uiso 0.5 1 calc R U P . .
C88 C 0.1922(17) 0.8463(11) 0.2490(11) 0.083(2) Uani 0.5 1 d . . P . .
H88A H 0.201287 0.853803 0.193676 0.100 Uiso 0.5 1 calc R U P . .
H88B H 0.122524 0.868137 0.273392 0.100 Uiso 0.5 1 calc R U P . .
C89 C 0.9048(10) 0.6879(8) 0.3032(8) 0.0458(13) Uani 0.5 1 d . . P . .
H89A H 0.920460 0.636830 0.285610 0.055 Uiso 0.5 1 calc R U P . .
H89B H 0.860573 0.688511 0.354713 0.055 Uiso 0.5 1 calc R U P . .
O10 O 0.8638(7) 0.7519(5) 0.2539(5) 0.0458(13) Uani 0.5 1 d . . P . .
C92 C 0.9401(10) 0.7682(8) 0.1960(7) 0.0458(13) Uani 0.5 1 d . . P . .
H92A H 0.925337 0.826458 0.183571 0.055 Uiso 0.5 1 calc R U P . .
H92B H 0.948823 0.746997 0.150038 0.055 Uiso 0.5 1 calc R U P . .
C91 C 1.0286(10) 0.7315(8) 0.2208(7) 0.0458(13) Uani 0.5 1 d . . P . .
H91A H 1.058636 0.771281 0.215206 0.055 Uiso 0.5 1 calc R U P . .
H91B H 1.075333 0.688033 0.191038 0.055 Uiso 0.5 1 calc R U P . .
O11 O 1.066(2) 0.0310(17) 0.5058(19) 0.195(8) Uiso 0.5 1 d D . P A -1
C93 C 1.061(3) 0.025(3) 0.4333(16) 0.195(8) Uiso 0.5 1 d D . P A -1
H93A H 1.106350 -0.026716 0.417094 0.234 Uiso 0.5 1 calc R U P A -1
H93B H 1.079286 0.067895 0.395349 0.234 Uiso 0.5 1 calc R U P A -1
C94 C 0.958(3) 0.033(3) 0.439(2) 0.195(8) Uiso 0.5 1 d D . P A -1
H94A H 0.958036 -0.009216 0.416326 0.234 Uiso 0.5 1 calc R U P A -1
H94B H 0.925072 0.085671 0.413145 0.234 Uiso 0.5 1 calc R U P A -1
C95 C 0.9082(19) 0.026(3) 0.526(2) 0.195(8) Uiso 0.5 1 d D . P A -1
H95A H 0.850080 0.073484 0.538539 0.234 Uiso 0.5 1 calc R U P A -1
H95B H 0.889457 -0.021851 0.542839 0.234 Uiso 0.5 1 calc R U P A -1
C96 C 0.983(3) 0.020(3) 0.5643(15) 0.195(8) Uiso 0.5 1 d D . P A -1
H96A H 0.956295 0.061306 0.598244 0.234 Uiso 0.5 1 calc R U P A -1
H96B H 1.002472 -0.032838 0.594838 0.234 Uiso 0.5 1 calc R U P A -1


_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
Y1 O2 2.128(4) . ?
Y1 O1 2.136(4) . ?
Y1 O3 2.263(4) 2_665 ?
Y1 O3 2.339(4) . ?
Y1 O4 2.365(4) . ?
Y1 N1 2.542(5) . ?
Y1 Y1 3.7921(12) 2_665 ?
Y2 O5 2.112(4) . ?
Y2 O6 2.134(4) . ?
Y2 O7 2.281(4) . ?
Y2 O7 2.321(4) 2_656 ?
Y2 O8 2.368(4) . ?
Y2 N2 2.580(5) . ?
Y2 Y2 3.8227(11) 2_656 ?
O1 C1 1.350(7) . ?
O2 C7 1.354(6) . ?
O3 C36 1.357(7) . ?
O4 C19 1.442(7) . ?
O4 C16 1.474(8) . ?
O5 C43 1.356(7) . ?
O6 C49 1.352(6) . ?
O8 C61 1.415(7) . ?
O8 C58 1.496(9) . ?
O7 C78 1.371(7) . ?
O9 C85 1.44(2) . ?
O9 C88 1.45(2) . ?
C90 C91 1.489(18) . ?
C90 C89 1.526(19) . ?
N2 C55 1.486(7) . ?
N2 C56 1.501(7) . ?
N2 C57 1.502(8) . ?
N1 C15 1.466(7) . ?
N1 C14 1.491(7) . ?
N1 C13 1.507(8) . ?
C1 C2 1.390(8) . ?
C1 C6 1.401(8) . ?
C2 C3 1.397(9) . ?
C2 C20 1.536(9) . ?
C3 C4 1.381(9) . ?
C4 C5 1.373(9) . ?
C4 C24 1.541(8) . ?
C5 C6 1.388(8) . ?
C6 C13 1.527(9) . ?
C7 C12 1.402(8) . ?
C7 C8 1.433(8) . ?
C8 C9 1.396(8) . ?
C8 C28 1.516(8) . ?
C9 C10 1.409(8) . ?
C10 C11 1.358(8) . ?
C10 C32 1.549(8) . ?
C11 C12 1.405(8) . ?
C12 C14 1.492(8) . ?
C15 C16 1.458(9) . ?
C16 C17 1.550(9) . ?
C17 C18 1.478(10) . ?
C18 C19 1.475(11) . ?
C20 C23 1.528(11) . ?
C20 C21 1.537(11) . ?
C20 C22 1.564(10) . ?
C24 C26 1.515(10) . ?
C24 C27 1.526(10) . ?
C24 C25 1.544(11) . ?
C28 C30 1.519(9) . ?
C28 C29 1.530(10) . ?
C28 C31 1.546(9) . ?
C32 C34 1.507(9) . ?
C32 C33 1.520(10) . ?
C32 C35 1.525(11) . ?
C36 C41 1.385(8) . ?
C36 C37 1.407(8) . ?
C37 C38 1.387(10) . ?
C38 C39 1.356(11) . ?
C39 C40 1.397(10) . ?
C39 C42 1.508(11) . ?
C40 C41 1.385(9) . ?
C43 C48 1.401(9) . ?
C43 C44 1.413(9) . ?
C44 C45 1.391(8) . ?
C44 C62 1.543(9) . ?
C45 C46 1.364(9) . ?
C46 C47 1.375(9) . ?
C46 C66 1.547(9) . ?
C47 C48 1.401(8) . ?
C48 C55 1.481(8) . ?
C49 C54 1.394(8) . ?
C49 C50 1.420(8) . ?
C50 C51 1.389(8) . ?
C50 C70 1.538(8) . ?
C51 C52 1.393(8) . ?
C52 C53 1.388(8) . ?
C52 C74 1.525(9) . ?
C53 C54 1.390(8) . ?
C54 C56 1.505(8) . ?
C57 C58 1.451(11) . ?
C58 C59 1.540(11) . ?
C59 C60 1.465(11) . ?
C60 C61 1.501(11) . ?
C62 C63 1.522(9) . ?
C62 C64 1.527(9) . ?
C62 C65 1.549(9) . ?
C66 C67 1.524(11) . ?
C66 C69 1.540(11) . ?
C66 C68 1.541(10) . ?
C70 C73 1.522(8) . ?
C70 C72 1.532(9) . ?
C70 C71 1.545(9) . ?
C74 C75 1.514(10) . ?
C74 C77 1.538(9) . ?
C74 C76 1.558(10) . ?
C78 C83 1.381(9) . ?
C78 C79 1.394(9) . ?
C79 C80 1.381(11) . ?
C80 C81 1.390(12) . ?
C81 C82 1.344(12) . ?
C81 C84 1.521(13) . ?
C82 C83 1.399(10) . ?
C85 C86 1.37(2) . ?
C86 C87 1.44(3) . ?
C87 C88 1.35(2) . ?
C89 O10 1.378(16) . ?
O10 C92 1.391(16) . ?
C92 C91 1.451(18) . ?
O11 C93 1.418(17) . ?
O11 C96 1.427(16) . ?
C93 C94 1.518(17) . ?
C94 C95 1.552(17) . ?
C95 C96 1.522(17) . ?

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
O2 Y1 O1 112.57(16) . . ?
O2 Y1 O3 104.37(14) . 2_665 ?
O1 Y1 O3 87.10(15) . 2_665 ?
O2 Y1 O3 100.19(14) . . ?
O1 Y1 O3 143.53(15) . . ?
O3 Y1 O3 69.02(15) 2_665 . ?
O2 Y1 O4 131.12(16) . . ?
O1 Y1 O4 91.45(16) . . ?
O3 Y1 O4 119.38(14) 2_665 . ?
O3 Y1 O4 77.96(14) . . ?
O2 Y1 N1 76.66(15) . . ?
O1 Y1 N1 77.69(16) . . ?
O3 Y1 N1 163.70(15) 2_665 . ?
O3 Y1 N1 127.13(14) . . ?
O4 Y1 N1 67.47(14) . . ?
O2 Y1 Y1 104.90(11) . 2_665 ?
O1 Y1 Y1 117.77(12) . 2_665 ?
O3 Y1 Y1 35.16(9) 2_665 2_665 ?
O3 Y1 Y1 33.86(9) . 2_665 ?
O4 Y1 Y1 99.44(10) . 2_665 ?
N1 Y1 Y1 160.91(11) . 2_665 ?
O5 Y2 O6 111.17(16) . . ?
O5 Y2 O7 86.98(15) . . ?
O6 Y2 O7 104.74(15) . . ?
O5 Y2 O7 143.09(15) . 2_656 ?
O6 Y2 O7 101.30(14) . 2_656 ?
O7 Y2 O7 67.68(16) . 2_656 ?
O5 Y2 O8 92.57(18) . . ?
O6 Y2 O8 131.58(16) . . ?
O7 Y2 O8 118.57(15) . . ?
O7 Y2 O8 77.92(15) 2_656 . ?
O5 Y2 N2 77.03(16) . . ?
O6 Y2 N2 77.52(14) . . ?
O7 Y2 N2 163.42(15) . . ?
O7 Y2 N2 128.47(15) 2_656 . ?
O8 Y2 N2 67.25(14) . . ?
O5 Y2 Y2 117.01(12) . 2_656 ?
O6 Y2 Y2 105.72(10) . 2_656 ?
O7 Y2 Y2 34.18(9) . 2_656 ?
O7 Y2 Y2 33.50(10) 2_656 2_656 ?
O8 Y2 Y2 99.10(10) . 2_656 ?
N2 Y2 Y2 161.74(11) . 2_656 ?
C1 O1 Y1 139.5(4) . . ?
C7 O2 Y1 143.9(3) . . ?
C36 O3 Y1 133.4(3) . 2_665 ?
C36 O3 Y1 115.6(3) . . ?
Y1 O3 Y1 110.98(15) 2_665 . ?
C19 O4 C16 109.0(5) . . ?
C19 O4 Y1 131.3(4) . . ?
C16 O4 Y1 119.6(4) . . ?
C43 O5 Y2 137.9(4) . . ?
C49 O6 Y2 142.7(3) . . ?
C61 O8 C58 110.0(5) . . ?
C61 O8 Y2 131.8(4) . . ?
C58 O8 Y2 118.1(4) . . ?
C78 O7 Y2 131.4(3) . . ?
C78 O7 Y2 116.2(3) . 2_656 ?
Y2 O7 Y2 112.32(16) . 2_656 ?
C85 O9 C88 101.4(12) . . ?
C91 C90 C89 100.3(11) . . ?
C55 N2 C56 109.2(4) . . ?
C55 N2 C57 109.3(5) . . ?
C56 N2 C57 108.8(5) . . ?
C55 N2 Y2 109.7(3) . . ?
C56 N2 Y2 109.0(3) . . ?
C57 N2 Y2 110.7(3) . . ?
C15 N1 C14 108.5(5) . . ?
C15 N1 C13 113.5(5) . . ?
C14 N1 C13 108.9(4) . . ?
C15 N1 Y1 111.0(3) . . ?
C14 N1 Y1 108.9(3) . . ?
C13 N1 Y1 105.9(3) . . ?
O1 C1 C2 121.7(6) . . ?
O1 C1 C6 118.2(5) . . ?
C2 C1 C6 120.2(5) . . ?
C1 C2 C3 116.9(6) . . ?
C1 C2 C20 122.8(6) . . ?
C3 C2 C20 120.3(6) . . ?
C4 C3 C2 123.9(6) . . ?
C5 C4 C3 117.9(6) . . ?
C5 C4 C24 121.7(6) . . ?
C3 C4 C24 120.3(6) . . ?
C4 C5 C6 120.6(6) . . ?
C5 C6 C1 120.5(6) . . ?
C5 C6 C13 119.0(6) . . ?
C1 C6 C13 120.5(5) . . ?
O2 C7 C12 118.8(5) . . ?
O2 C7 C8 121.0(5) . . ?
C12 C7 C8 120.2(5) . . ?
C9 C8 C7 116.3(5) . . ?
C9 C8 C28 120.6(5) . . ?
C7 C8 C28 123.0(5) . . ?
C8 C9 C10 124.7(5) . . ?
C11 C10 C9 116.4(5) . . ?
C11 C10 C32 123.8(6) . . ?
C9 C10 C32 119.6(5) . . ?
C10 C11 C12 123.2(6) . . ?
C7 C12 C11 119.3(5) . . ?
C7 C12 C14 121.8(5) . . ?
C11 C12 C14 118.8(5) . . ?
N1 C13 C6 112.3(5) . . ?
N1 C14 C12 117.1(5) . . ?
C16 C15 N1 112.9(5) . . ?
C15 C16 O4 105.5(5) . . ?
C15 C16 C17 116.6(6) . . ?
O4 C16 C17 102.5(6) . . ?
C18 C17 C16 100.7(6) . . ?
C19 C18 C17 103.7(6) . . ?
O4 C19 C18 105.6(6) . . ?
C23 C20 C2 110.4(6) . . ?
C23 C20 C21 111.2(7) . . ?
C2 C20 C21 108.0(6) . . ?
C23 C20 C22 106.5(7) . . ?
C2 C20 C22 113.2(6) . . ?
C21 C20 C22 107.5(7) . . ?
C26 C24 C27 111.5(7) . . ?
C26 C24 C4 108.8(6) . . ?
C27 C24 C4 109.4(6) . . ?
C26 C24 C25 108.7(7) . . ?
C27 C24 C25 105.4(7) . . ?
C4 C24 C25 113.1(6) . . ?
C8 C28 C30 110.3(5) . . ?
C8 C28 C29 108.1(5) . . ?
C30 C28 C29 110.5(5) . . ?
C8 C28 C31 111.9(5) . . ?
C30 C28 C31 108.2(6) . . ?
C29 C28 C31 107.8(6) . . ?
C34 C32 C33 108.3(7) . . ?
C34 C32 C35 109.7(6) . . ?
C33 C32 C35 109.7(7) . . ?
C34 C32 C10 108.6(5) . . ?
C33 C32 C10 110.2(5) . . ?
C35 C32 C10 110.3(6) . . ?
O3 C36 C41 121.1(5) . . ?
O3 C36 C37 121.4(5) . . ?
C41 C36 C37 117.5(6) . . ?
C38 C37 C36 120.0(6) . . ?
C39 C38 C37 122.8(7) . . ?
C38 C39 C40 117.4(6) . . ?
C38 C39 C42 122.8(8) . . ?
C40 C39 C42 119.9(7) . . ?
C41 C40 C39 121.3(6) . . ?
C36 C41 C40 121.0(6) . . ?
O5 C43 C48 117.8(5) . . ?
O5 C43 C44 122.3(5) . . ?
C48 C43 C44 119.9(5) . . ?
C45 C44 C43 117.1(6) . . ?
C45 C44 C62 121.2(6) . . ?
C43 C44 C62 121.6(5) . . ?
C46 C45 C44 123.8(6) . . ?
C45 C46 C47 118.8(6) . . ?
C45 C46 C66 117.9(6) . . ?
C47 C46 C66 123.3(6) . . ?
C46 C47 C48 120.5(6) . . ?
C47 C48 C43 119.8(6) . . ?
C47 C48 C55 119.3(6) . . ?
C43 C48 C55 120.9(5) . . ?
O6 C49 C54 118.7(5) . . ?
O6 C49 C50 122.6(5) . . ?
C54 C49 C50 118.7(5) . . ?
C51 C50 C49 118.0(5) . . ?
C51 C50 C70 119.8(5) . . ?
C49 C50 C70 122.2(5) . . ?
C50 C51 C52 124.3(6) . . ?
C53 C52 C51 115.7(5) . . ?
C53 C52 C74 120.0(5) . . ?
C51 C52 C74 124.3(6) . . ?
C52 C53 C54 122.7(5) . . ?
C53 C54 C49 120.2(5) . . ?
C53 C54 C56 118.3(5) . . ?
C49 C54 C56 121.1(5) . . ?
C48 C55 N2 114.5(5) . . ?
N2 C56 C54 115.6(5) . . ?
C58 C57 N2 113.5(6) . . ?
C57 C58 O8 104.6(6) . . ?
C57 C58 C59 114.2(7) . . ?
O8 C58 C59 103.2(6) . . ?
C60 C59 C58 102.3(6) . . ?
C59 C60 C61 105.0(7) . . ?
O8 C61 C60 105.2(6) . . ?
C63 C62 C64 106.7(6) . . ?
C63 C62 C44 112.7(5) . . ?
C64 C62 C44 110.7(6) . . ?
C63 C62 C65 107.9(6) . . ?
C64 C62 C65 109.6(5) . . ?
C44 C62 C65 109.1(5) . . ?
C67 C66 C69 110.5(7) . . ?
C67 C66 C68 109.1(7) . . ?
C69 C66 C68 107.7(6) . . ?
C67 C66 C46 108.9(6) . . ?
C69 C66 C46 109.1(6) . . ?
C68 C66 C46 111.5(6) . . ?
C73 C70 C72 108.5(5) . . ?
C73 C70 C50 112.8(5) . . ?
C72 C70 C50 109.5(5) . . ?
C73 C70 C71 106.3(6) . . ?
C72 C70 C71 109.2(5) . . ?
C50 C70 C71 110.5(5) . . ?
C75 C74 C52 109.9(6) . . ?
C75 C74 C77 109.9(6) . . ?
C52 C74 C77 111.4(6) . . ?
C75 C74 C76 109.8(6) . . ?
C52 C74 C76 107.5(6) . . ?
C77 C74 C76 108.2(6) . . ?
O7 C78 C83 119.9(6) . . ?
O7 C78 C79 120.7(6) . . ?
C83 C78 C79 119.3(6) . . ?
C80 C79 C78 119.7(7) . . ?
C79 C80 C81 121.0(8) . . ?
C82 C81 C80 118.5(8) . . ?
C82 C81 C84 119.6(10) . . ?
C80 C81 C84 121.8(10) . . ?
C81 C82 C83 122.3(8) . . ?
C78 C83 C82 119.1(7) . . ?
C86 C85 O9 108.8(15) . . ?
C85 C86 C87 106.9(17) . . ?
C88 C87 C86 106.7(16) . . ?
C87 C88 O9 110.2(17) . . ?
O10 C89 C90 104.8(11) . . ?
C89 O10 C92 106.7(10) . . ?
O10 C92 C91 109.7(11) . . ?
C92 C91 C90 104.5(12) . . ?
C93 O11 C96 111.0(12) . . ?
O11 C93 C94 108.6(12) . . ?
C93 C94 C95 104.6(10) . . ?
C96 C95 C94 105.5(10) . . ?
O11 C96 C95 108.0(11) . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O1 C1 C2 141.1(5) . . . . ?
Y1 O1 C1 C6 -37.9(9) . . . . ?
O1 C1 C2 C3 -179.7(6) . . . . ?
C6 C1 C2 C3 -0.6(9) . . . . ?
O1 C1 C2 C20 -0.6(10) . . . . ?
C6 C1 C2 C20 178.4(6) . . . . ?
C1 C2 C3 C4 1.5(10) . . . . ?
C20 C2 C3 C4 -177.6(6) . . . . ?
C2 C3 C4 C5 -1.6(10) . . . . ?
C2 C3 C4 C24 177.4(6) . . . . ?
C3 C4 C5 C6 0.9(9) . . . . ?
C24 C4 C5 C6 -178.1(6) . . . . ?
C4 C5 C6 C1 -0.1(9) . . . . ?
C4 C5 C6 C13 177.4(6) . . . . ?
O1 C1 C6 C5 179.1(6) . . . . ?
C2 C1 C6 C5 0.0(9) . . . . ?
O1 C1 C6 C13 1.5(9) . . . . ?
C2 C1 C6 C13 -177.5(6) . . . . ?
Y1 O2 C7 C12 -18.2(9) . . . . ?
Y1 O2 C7 C8 163.2(4) . . . . ?
O2 C7 C8 C9 178.4(5) . . . . ?
C12 C7 C8 C9 -0.2(8) . . . . ?
O2 C7 C8 C28 1.8(9) . . . . ?
C12 C7 C8 C28 -176.8(6) . . . . ?
C7 C8 C9 C10 0.2(9) . . . . ?
C28 C8 C9 C10 176.9(6) . . . . ?
C8 C9 C10 C11 0.5(9) . . . . ?
C8 C9 C10 C32 -176.5(6) . . . . ?
C9 C10 C11 C12 -1.3(9) . . . . ?
C32 C10 C11 C12 175.5(6) . . . . ?
O2 C7 C12 C11 -179.2(5) . . . . ?
C8 C7 C12 C11 -0.6(8) . . . . ?
O2 C7 C12 C14 -4.3(8) . . . . ?
C8 C7 C12 C14 174.4(5) . . . . ?
C10 C11 C12 C7 1.4(9) . . . . ?
C10 C11 C12 C14 -173.7(6) . . . . ?
C15 N1 C13 C6 46.8(7) . . . . ?
C14 N1 C13 C6 167.8(5) . . . . ?
Y1 N1 C13 C6 -75.2(5) . . . . ?
C5 C6 C13 N1 -118.0(6) . . . . ?
C1 C6 C13 N1 59.6(8) . . . . ?
C15 N1 C14 C12 170.1(5) . . . . ?
C13 N1 C14 C12 46.1(7) . . . . ?
Y1 N1 C14 C12 -69.0(5) . . . . ?
C7 C12 C14 N1 53.5(8) . . . . ?
C11 C12 C14 N1 -131.6(6) . . . . ?
C14 N1 C15 C16 79.8(7) . . . . ?
C13 N1 C15 C16 -159.0(6) . . . . ?
Y1 N1 C15 C16 -39.8(7) . . . . ?
N1 C15 C16 O4 53.8(8) . . . . ?
N1 C15 C16 C17 166.8(6) . . . . ?
C19 O4 C16 C15 139.2(6) . . . . ?
Y1 O4 C16 C15 -44.6(7) . . . . ?
C19 O4 C16 C17 16.7(7) . . . . ?
Y1 O4 C16 C17 -167.1(4) . . . . ?
C15 C16 C17 C18 -150.9(7) . . . . ?
O4 C16 C17 C18 -36.2(8) . . . . ?
C16 C17 C18 C19 42.7(8) . . . . ?
C16 O4 C19 C18 9.7(8) . . . . ?
Y1 O4 C19 C18 -166.0(5) . . . . ?
C17 C18 C19 O4 -33.6(8) . . . . ?
C1 C2 C20 C23 63.1(8) . . . . ?
C3 C2 C20 C23 -117.9(7) . . . . ?
C1 C2 C20 C21 -58.6(9) . . . . ?
C3 C2 C20 C21 120.3(7) . . . . ?
C1 C2 C20 C22 -177.5(7) . . . . ?
C3 C2 C20 C22 1.4(10) . . . . ?
C5 C4 C24 C26 119.1(7) . . . . ?
C3 C4 C24 C26 -59.8(9) . . . . ?
C5 C4 C24 C27 -118.8(8) . . . . ?
C3 C4 C24 C27 62.2(9) . . . . ?
C5 C4 C24 C25 -1.8(9) . . . . ?
C3 C4 C24 C25 179.3(7) . . . . ?
C9 C8 C28 C30 122.6(6) . . . . ?
C7 C8 C28 C30 -60.9(7) . . . . ?
C9 C8 C28 C29 -116.4(6) . . . . ?
C7 C8 C28 C29 60.0(8) . . . . ?
C9 C8 C28 C31 2.1(9) . . . . ?
C7 C8 C28 C31 178.6(6) . . . . ?
C11 C10 C32 C34 -108.8(7) . . . . ?
C9 C10 C32 C34 67.9(8) . . . . ?
C11 C10 C32 C33 9.7(10) . . . . ?
C9 C10 C32 C33 -173.6(7) . . . . ?
C11 C10 C32 C35 131.0(7) . . . . ?
C9 C10 C32 C35 -52.3(8) . . . . ?
Y1 O3 C36 C41 -131.0(5) 2_665 . . . ?
Y1 O3 C36 C41 45.8(7) . . . . ?
Y1 O3 C36 C37 51.0(8) 2_665 . . . ?
Y1 O3 C36 C37 -132.2(5) . . . . ?
O3 C36 C37 C38 175.2(6) . . . . ?
C41 C36 C37 C38 -2.8(10) . . . . ?
C36 C37 C38 C39 1.0(12) . . . . ?
C37 C38 C39 C40 0.9(12) . . . . ?
C37 C38 C39 C42 179.9(8) . . . . ?
C38 C39 C40 C41 -0.9(11) . . . . ?
C42 C39 C40 C41 -179.9(7) . . . . ?
O3 C36 C41 C40 -175.2(5) . . . . ?
C37 C36 C41 C40 2.8(9) . . . . ?
C39 C40 C41 C36 -1.0(10) . . . . ?
Y2 O5 C43 C48 47.6(8) . . . . ?
Y2 O5 C43 C44 -130.7(6) . . . . ?
O5 C43 C44 C45 179.6(6) . . . . ?
C48 C43 C44 C45 1.4(9) . . . . ?
O5 C43 C44 C62 -4.5(9) . . . . ?
C48 C43 C44 C62 177.3(6) . . . . ?
C43 C44 C45 C46 -2.2(10) . . . . ?
C62 C44 C45 C46 -178.2(6) . . . . ?
C44 C45 C46 C47 2.7(10) . . . . ?
C44 C45 C46 C66 -178.0(6) . . . . ?
C45 C46 C47 C48 -2.3(10) . . . . ?
C66 C46 C47 C48 178.5(6) . . . . ?
C46 C47 C48 C43 1.6(9) . . . . ?
C46 C47 C48 C55 -179.5(6) . . . . ?
O5 C43 C48 C47 -179.4(5) . . . . ?
C44 C43 C48 C47 -1.1(9) . . . . ?
O5 C43 C48 C55 1.7(9) . . . . ?
C44 C43 C48 C55 180.0(6) . . . . ?
Y2 O6 C49 C54 26.4(9) . . . . ?
Y2 O6 C49 C50 -154.0(5) . . . . ?
O6 C49 C50 C51 173.8(5) . . . . ?
C54 C49 C50 C51 -6.6(9) . . . . ?
O6 C49 C50 C70 -8.6(9) . . . . ?
C54 C49 C50 C70 171.0(5) . . . . ?
C49 C50 C51 C52 3.2(9) . . . . ?
C70 C50 C51 C52 -174.4(6) . . . . ?
C50 C51 C52 C53 1.2(9) . . . . ?
C50 C51 C52 C74 179.6(6) . . . . ?
C51 C52 C53 C54 -2.3(9) . . . . ?
C74 C52 C53 C54 179.3(6) . . . . ?
C52 C53 C54 C49 -1.2(9) . . . . ?
C52 C53 C54 C56 172.5(6) . . . . ?
O6 C49 C54 C53 -174.7(5) . . . . ?
C50 C49 C54 C53 5.7(9) . . . . ?
O6 C49 C54 C56 11.8(8) . . . . ?
C50 C49 C54 C56 -167.8(5) . . . . ?
C47 C48 C55 N2 120.2(6) . . . . ?
C43 C48 C55 N2 -60.9(8) . . . . ?
C56 N2 C55 C48 -173.8(5) . . . . ?
C57 N2 C55 C48 -54.8(7) . . . . ?
Y2 N2 C55 C48 66.8(5) . . . . ?
C55 N2 C56 C54 -52.9(6) . . . . ?
C57 N2 C56 C54 -172.1(5) . . . . ?
Y2 N2 C56 C54 67.0(5) . . . . ?
C53 C54 C56 N2 123.4(6) . . . . ?
C49 C54 C56 N2 -62.9(7) . . . . ?
C55 N2 C57 C58 154.4(6) . . . . ?
C56 N2 C57 C58 -86.3(7) . . . . ?
Y2 N2 C57 C58 33.4(7) . . . . ?
N2 C57 C58 O8 -54.1(8) . . . . ?
N2 C57 C58 C59 -166.1(7) . . . . ?
C61 O8 C58 C57 -130.9(7) . . . . ?
Y2 O8 C58 C57 52.8(7) . . . . ?
C61 O8 C58 C59 -11.1(9) . . . . ?
Y2 O8 C58 C59 172.6(6) . . . . ?
C57 C58 C59 C60 143.0(8) . . . . ?
O8 C58 C59 C60 30.1(10) . . . . ?
C58 C59 C60 C61 -38.1(11) . . . . ?
C58 O8 C61 C60 -12.1(9) . . . . ?
Y2 O8 C61 C60 163.6(5) . . . . ?
C59 C60 C61 O8 32.0(10) . . . . ?
C45 C44 C62 C63 -4.1(9) . . . . ?
C43 C44 C62 C63 -179.9(6) . . . . ?
C45 C44 C62 C64 -123.5(6) . . . . ?
C43 C44 C62 C64 60.7(8) . . . . ?
C45 C44 C62 C65 115.7(6) . . . . ?
C43 C44 C62 C65 -60.1(8) . . . . ?
C45 C46 C66 C67 63.6(9) . . . . ?
C47 C46 C66 C67 -117.2(8) . . . . ?
C45 C46 C66 C69 -57.1(8) . . . . ?
C47 C46 C66 C69 122.1(8) . . . . ?
C45 C46 C66 C68 -175.9(6) . . . . ?
C47 C46 C66 C68 3.3(10) . . . . ?
C51 C50 C70 C73 3.2(9) . . . . ?
C49 C50 C70 C73 -174.3(6) . . . . ?
C51 C50 C70 C72 124.2(6) . . . . ?
C49 C50 C70 C72 -53.3(8) . . . . ?
C51 C50 C70 C71 -115.6(6) . . . . ?
C49 C50 C70 C71 66.9(7) . . . . ?
C53 C52 C74 C75 55.6(8) . . . . ?
C51 C52 C74 C75 -122.7(7) . . . . ?
C53 C52 C74 C77 177.6(7) . . . . ?
C51 C52 C74 C77 -0.6(10) . . . . ?
C53 C52 C74 C76 -63.9(8) . . . . ?
C51 C52 C74 C76 117.8(7) . . . . ?
Y2 O7 C78 C83 47.9(8) . . . . ?
Y2 O7 C78 C83 -132.6(5) 2_656 . . . ?
Y2 O7 C78 C79 -130.7(5) . . . . ?
Y2 O7 C78 C79 48.8(7) 2_656 . . . ?
O7 C78 C79 C80 -179.4(6) . . . . ?
C83 C78 C79 C80 2.0(10) . . . . ?
C78 C79 C80 C81 -1.9(12) . . . . ?
C79 C80 C81 C82 2.1(14) . . . . ?
C79 C80 C81 C84 -179.4(10) . . . . ?
C80 C81 C82 C83 -2.4(14) . . . . ?
C84 C81 C82 C83 179.1(10) . . . . ?
O7 C78 C83 C82 179.1(6) . . . . ?
C79 C78 C83 C82 -2.3(10) . . . . ?
C81 C82 C83 C78 2.5(13) . . . . ?
C88 O9 C85 C86 -24(2) . . . . ?
O9 C85 C86 C87 20(3) . . . . ?
C85 C86 C87 C88 -7(3) . . . . ?
C86 C87 C88 O9 -9(3) . . . . ?
C85 O9 C88 C87 20(2) . . . . ?
C91 C90 C89 O10 -37.0(12) . . . . ?
C90 C89 O10 C92 34.3(12) . . . . ?
C89 O10 C92 C91 -17.8(13) . . . . ?
O10 C92 C91 C90 -6.7(13) . . . . ?
C89 C90 C91 C92 25.5(12) . . . . ?
C96 O11 C93 C94 16(4) . . . . ?
O11 C93 C94 C95 -12(5) . . . . ?
C93 C94 C95 C96 4(4) . . . . ?
C93 O11 C96 C95 -14(4) . . . . ?
C94 C95 C96 O11 5(4) . . . . ?

_refine_diff_density_max         1.480
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.143

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex1
_database_code_depnum_ccdc_archive 'CCDC 1524310'
_audit_update_record             
;
2017-10-03 deposited with the CCDC.
2017-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H90 La2 N4 O8, 2(C4 H8 O)'
_chemical_formula_sum            'C74 H106 La2 N4 O10'
_chemical_formula_weight         1489.44

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'
La La -0.2871 2.4523 '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                   12.4210(6)
_cell_length_b                   12.9473(5)
_cell_length_c                   13.3644(7)
_cell_angle_alpha                114.347(4)
_cell_angle_beta                 109.435(5)
_cell_angle_gamma                95.310(4)
_cell_volume                     1779.31(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8268
_cell_measurement_theta_min      3.6600
_cell_measurement_theta_max      29.4340

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear dark colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.6000
_exptl_crystal_size_mid          0.4000
_exptl_crystal_size_min          0.2000
_exptl_absorpt_coefficient_mu    1.243
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81147
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4471
_diffrn_reflns_number            17526
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.053
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7289
_reflns_number_gt                6495
_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, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SHELXTL Ver. 6.10, (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL Ver. 6.10, (Sheldrick, 2000)'
_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)+(0.0396P)²+2.3244P] 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_number_reflns         7289
_refine_ls_number_parameters     371
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0923
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.066
_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 0.13861(2) 0.53582(2) 0.45978(2) 0.02455(7) Uani 1 1 d . . . . .
O1 O 0.0628(2) 0.58207(19) 0.61759(19) 0.0279(5) Uani 1 1 d . . . . .
O2 O 0.1094(2) 0.5838(2) 0.3058(2) 0.0348(6) Uani 1 1 d . . . . .
O3 O 0.2590(2) 0.4483(2) 0.5508(2) 0.0408(6) Uani 1 1 d . . . . .
O4 O 0.1448(3) 0.3449(2) 0.2790(2) 0.0458(7) Uani 1 1 d D . . . .
O5 O 0.3365(5) 0.1638(4) 0.8960(5) 0.1090(10) Uani 1 1 d D . . . .
N1 N 0.1279(3) 0.7741(2) 0.5444(2) 0.0276(6) Uani 1 1 d . . . . .
N2 N 0.3496(3) 0.7011(3) 0.5648(3) 0.0324(7) Uani 1 1 d . . . . .
C1 C 0.1373(3) 0.6739(3) 0.7260(3) 0.0258(7) Uani 1 1 d . . . . .
C2 C 0.2038(3) 0.6555(3) 0.8218(3) 0.0284(7) Uani 1 1 d . . . . .
C3 C 0.2776(3) 0.7527(3) 0.9304(3) 0.0359(8) Uani 1 1 d . . . . .
H3 H 0.321695 0.740353 0.993969 0.043 Uiso 1 1 calc R U . . .
C4 C 0.2885(4) 0.8670(3) 0.9486(3) 0.0413(9) Uani 1 1 d . . . . .
C5 C 0.2213(4) 0.8837(3) 0.8532(3) 0.0383(9) Uani 1 1 d . . . . .
H5 H 0.226170 0.959840 0.863829 0.046 Uiso 1 1 calc R U . . .
C6 C 0.1465(3) 0.7890(3) 0.7416(3) 0.0299(7) Uani 1 1 d . . . . .
C7 C 0.0771(3) 0.8065(3) 0.6365(3) 0.0323(8) Uani 1 1 d . . . . .
H7A H -0.004068 0.758985 0.599210 0.039 Uiso 1 1 calc R U . . .
H7B H 0.075845 0.888318 0.665357 0.039 Uiso 1 1 calc R U . . .
C8 C 0.1951(4) 0.5330(3) 0.8067(3) 0.0367(8) Uani 1 1 d . . . . .
H8A H 0.255546 0.535448 0.875408 0.055 Uiso 1 1 calc R U . . .
H8B H 0.205525 0.484795 0.735367 0.055 Uiso 1 1 calc R U . . .
H8C H 0.118598 0.500562 0.799603 0.055 Uiso 1 1 calc R U . . .
C9 C 0.3724(5) 0.9706(4) 1.0675(4) 0.0636(15) Uani 1 1 d . . . . .
H9A H 0.346540 0.975970 1.129239 0.095 Uiso 1 1 calc R U . . .
H9B H 0.373190 1.041659 1.060872 0.095 Uiso 1 1 calc R U . . .
H9C H 0.450808 0.959757 1.087894 0.095 Uiso 1 1 calc R U . . .
C10 C 0.1069(3) 0.6704(3) 0.2764(3) 0.0316(8) Uani 1 1 d . . . . .
C11 C 0.1346(3) 0.6632(3) 0.1799(3) 0.0366(8) Uani 1 1 d . . . . .
C12 C 0.1374(4) 0.7585(4) 0.1569(3) 0.0434(10) Uani 1 1 d . . . . .
H12 H 0.155820 0.753054 0.093160 0.052 Uiso 1 1 calc R U . . .
C13 C 0.1143(4) 0.8609(4) 0.2241(4) 0.0446(10) Uani 1 1 d . . . . .
C14 C 0.0843(4) 0.8652(3) 0.3160(3) 0.0395(9) Uani 1 1 d . . . . .
H14 H 0.067223 0.932712 0.361949 0.047 Uiso 1 1 calc R U . . .
C15 C 0.0787(3) 0.7719(3) 0.3424(3) 0.0335(8) Uani 1 1 d . . . . .
C16 C 0.0390(3) 0.7780(3) 0.4389(3) 0.0335(8) Uani 1 1 d . . . . .
H16A H 0.015211 0.850135 0.468558 0.040 Uiso 1 1 calc R U . . .
H16B H -0.030684 0.712967 0.402543 0.040 Uiso 1 1 calc R U . . .
C17 C 0.1630(4) 0.5546(4) 0.1065(4) 0.0496(11) Uani 1 1 d . . . . .
H17A H 0.190648 0.567525 0.052408 0.074 Uiso 1 1 calc R U . . .
H17B H 0.093080 0.489797 0.061033 0.074 Uiso 1 1 calc R U . . .
H17C H 0.223513 0.537044 0.158988 0.074 Uiso 1 1 calc R U . . .
C18 C 0.1234(5) 0.9654(4) 0.1997(4) 0.0667(15) Uani 1 1 d . . . . .
H18A H 0.196545 1.023831 0.258045 0.100 Uiso 1 1 calc R U . . .
H18B H 0.058152 0.998371 0.205095 0.100 Uiso 1 1 calc R U . . .
H18C H 0.121141 0.939904 0.120443 0.100 Uiso 1 1 calc R U . . .
C19 C 0.2440(3) 0.8583(3) 0.5929(3) 0.0336(8) Uani 1 1 d . . . . .
H19A H 0.278829 0.892534 0.679906 0.040 Uiso 1 1 calc R U . . .
H19B H 0.231591 0.921496 0.572893 0.040 Uiso 1 1 calc R U . . .
C20 C 0.3301(3) 0.8030(3) 0.5452(3) 0.0352(8) Uani 1 1 d . . . . .
H20A H 0.300179 0.778075 0.459649 0.042 Uiso 1 1 calc R U . . .
H20B H 0.405348 0.861692 0.584263 0.042 Uiso 1 1 calc R U . . .
C21 C 0.4172(4) 0.7386(4) 0.6939(4) 0.0447(10) Uani 1 1 d . . . . .
H21A H 0.431127 0.671176 0.704117 0.067 Uiso 1 1 calc R U . . .
H21B H 0.372665 0.775605 0.738365 0.067 Uiso 1 1 calc R U . . .
H21C H 0.491615 0.793384 0.722926 0.067 Uiso 1 1 calc R U . . .
C22 C 0.4161(4) 0.6407(4) 0.4973(4) 0.0497(11) Uani 1 1 d . . . . .
H22A H 0.372043 0.614740 0.413127 0.075 Uiso 1 1 calc R U . . .
H22B H 0.428709 0.573924 0.509421 0.075 Uiso 1 1 calc R U . . .
H22C H 0.491220 0.693744 0.524916 0.075 Uiso 1 1 calc R U . . .
C23 C 0.3175(3) 0.3781(3) 0.5825(3) 0.0326(8) Uani 1 1 d . . . . .
C24 C 0.4213(4) 0.4224(3) 0.6865(3) 0.0398(9) Uani 1 1 d . . . . .
H24 H 0.449682 0.503298 0.736511 0.048 Uiso 1 1 calc R U . . .
C25 C 0.4832(4) 0.3489(4) 0.7172(4) 0.0433(10) Uani 1 1 d . . . . .
H25 H 0.552393 0.381541 0.787271 0.052 Uiso 1 1 calc R U . . .
C26 C 0.4448(4) 0.2277(4) 0.6462(4) 0.0448(10) Uani 1 1 d . . . . .
C27 C 0.3403(4) 0.1832(4) 0.5452(4) 0.0492(11) Uani 1 1 d . . . . .
H27 H 0.310936 0.102169 0.496889 0.059 Uiso 1 1 calc R U . . .
C28 C 0.2778(4) 0.2559(3) 0.5137(4) 0.0437(10) Uani 1 1 d . . . . .
H28 H 0.207452 0.222416 0.444851 0.052 Uiso 1 1 calc R U . . .
C29 C 0.5155(5) 0.1481(5) 0.6783(5) 0.0708(15) Uani 1 1 d . . . . .
H29A H 0.473544 0.104273 0.703201 0.106 Uiso 1 1 calc R U . . .
H29B H 0.591426 0.194976 0.742730 0.106 Uiso 1 1 calc R U . . .
H29C H 0.526384 0.094699 0.609255 0.106 Uiso 1 1 calc R U . . .
C30 C 0.2555(5) 0.3224(6) 0.2851(4) 0.0848(10) Uani 1 1 d D . . . .
H30A H 0.317968 0.395038 0.339213 0.102 Uiso 1 1 calc R U . . .
H30B H 0.269888 0.267633 0.317139 0.102 Uiso 1 1 calc R U . . .
C31 C 0.2583(5) 0.2755(6) 0.1720(4) 0.0848(10) Uani 1 1 d D . . . .
H31A H 0.292224 0.208979 0.158452 0.102 Uiso 1 1 calc R U . . .
H31B H 0.305896 0.334298 0.165586 0.102 Uiso 1 1 calc R U . . .
C32 C 0.1336(4) 0.2373(6) 0.0821(4) 0.0848(10) Uani 1 1 d D . . . .
H32A H 0.104383 0.152183 0.040537 0.102 Uiso 1 1 calc R U . . .
H32B H 0.127757 0.264244 0.023180 0.102 Uiso 1 1 calc R U . . .
C33 C 0.0640(5) 0.2925(6) 0.1536(4) 0.0848(10) Uani 1 1 d D . . . .
H33A H 0.035273 0.352046 0.134384 0.102 Uiso 1 1 calc R U . . .
H33B H -0.003290 0.233407 0.135853 0.102 Uiso 1 1 calc R U . . .
C34 C 0.4190(7) 0.2746(6) 0.9626(7) 0.1090(10) Uani 1 1 d D . . . .
H34A H 0.477258 0.276537 0.929352 0.131 Uiso 1 1 calc R U . . .
H34B H 0.459880 0.291987 1.045788 0.131 Uiso 1 1 calc R U . . .
C35 C 0.3523(7) 0.3595(6) 0.9549(7) 0.1090(10) Uani 1 1 d D . . . .
H35A H 0.398232 0.423486 0.953694 0.131 Uiso 1 1 calc R U . . .
H35B H 0.329992 0.391692 1.022307 0.131 Uiso 1 1 calc R U . . .
C36 C 0.2455(7) 0.2904(6) 0.8392(7) 0.1090(10) Uani 1 1 d D . . . .
H36A H 0.175170 0.311999 0.847851 0.131 Uiso 1 1 calc R U . . .
H36B H 0.255009 0.303270 0.775763 0.131 Uiso 1 1 calc R U . . .
C37 C 0.2373(7) 0.1675(6) 0.8128(7) 0.1090(10) Uani 1 1 d D . . . .
H37A H 0.166564 0.134736 0.817081 0.131 Uiso 1 1 calc R U . . .
H37B H 0.232695 0.121433 0.732260 0.131 Uiso 1 1 calc R U . . .


_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 2.289(3) . ?
La1 O2 2.313(2) . ?
La1 O1 2.435(2) 2_566 ?
La1 O1 2.465(2) . ?
La1 O4 2.682(3) . ?
La1 N2 2.730(3) . ?
La1 N1 2.848(3) . ?
La1 La1 4.0702(4) 2_566 ?
O1 C1 1.361(4) . ?
O2 C10 1.331(4) . ?
O3 C23 1.329(4) . ?
O4 C30 1.414(6) . ?
O4 C33 1.447(5) . ?
O5 C37 1.378(7) . ?
O5 C34 1.403(7) . ?
N1 C19 1.481(5) . ?
N1 C7 1.494(4) . ?
N1 C16 1.497(4) . ?
N2 C22 1.464(5) . ?
N2 C20 1.474(5) . ?
N2 C21 1.478(5) . ?
C1 C2 1.401(5) . ?
C1 C6 1.404(5) . ?
C2 C3 1.388(5) . ?
C2 C8 1.502(5) . ?
C3 C4 1.383(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(6) . ?
C4 C9 1.514(5) . ?
C5 C6 1.397(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.504(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C15 1.401(5) . ?
C10 C11 1.412(5) . ?
C11 C12 1.388(5) . ?
C11 C17 1.500(6) . ?
C12 C13 1.381(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.379(6) . ?
C13 C18 1.520(6) . ?
C14 C15 1.393(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.504(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.509(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.392(5) . ?
C23 C28 1.396(5) . ?
C24 C25 1.384(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.376(6) . ?
C26 C29 1.517(6) . ?
C27 C28 1.381(6) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.391(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.489(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.507(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.453(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.492(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.465(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?

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 O2 138.69(10) . . ?
O3 La1 O1 105.72(9) . 2_566 ?
O2 La1 O1 97.01(8) . 2_566 ?
O3 La1 O1 86.79(9) . . ?
O2 La1 O1 134.17(9) . . ?
O1 La1 O1 67.67(8) 2_566 . ?
O3 La1 O4 74.80(9) . . ?
O2 La1 O4 75.03(9) . . ?
O1 La1 O4 81.56(8) 2_566 . ?
O1 La1 O4 138.27(8) . . ?
O3 La1 N2 80.76(10) . . ?
O2 La1 N2 82.46(9) . . ?
O1 La1 N2 169.80(8) 2_566 . ?
O1 La1 N2 105.42(8) . . ?
O4 La1 N2 108.00(9) . . ?
O3 La1 N1 131.12(9) . . ?
O2 La1 N1 71.20(8) . . ?
O1 La1 N1 106.15(8) 2_566 . ?
O1 La1 N1 72.44(8) . . ?
O4 La1 N1 146.00(8) . . ?
N2 La1 N1 63.97(9) . . ?
O3 La1 La1 97.37(7) . 2_566 ?
O2 La1 La1 119.67(7) . 2_566 ?
O1 La1 La1 34.07(5) 2_566 2_566 ?
O1 La1 La1 33.60(5) . 2_566 ?
O4 La1 La1 111.36(6) . 2_566 ?
N2 La1 La1 138.58(6) . 2_566 ?
N1 La1 La1 89.06(6) . 2_566 ?
C1 O1 La1 133.5(2) . 2_566 ?
C1 O1 La1 113.93(19) . . ?
La1 O1 La1 112.33(8) 2_566 . ?
C10 O2 La1 145.5(2) . . ?
C23 O3 La1 168.5(2) . . ?
C30 O4 C33 108.3(3) . . ?
C30 O4 La1 119.1(3) . . ?
C33 O4 La1 125.9(3) . . ?
C37 O5 C34 109.3(5) . . ?
C19 N1 C7 110.3(3) . . ?
C19 N1 C16 111.5(3) . . ?
C7 N1 C16 105.4(3) . . ?
C19 N1 La1 113.2(2) . . ?
C7 N1 La1 110.45(19) . . ?
C16 N1 La1 105.6(2) . . ?
C22 N2 C20 109.2(3) . . ?
C22 N2 C21 109.0(3) . . ?
C20 N2 C21 111.0(3) . . ?
C22 N2 La1 103.0(2) . . ?
C20 N2 La1 109.7(2) . . ?
C21 N2 La1 114.6(2) . . ?
O1 C1 C2 121.2(3) . . ?
O1 C1 C6 119.1(3) . . ?
C2 C1 C6 119.7(3) . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 C8 121.0(3) . . ?
C1 C2 C8 120.5(3) . . ?
C4 C3 C2 123.0(4) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C3 C4 C5 117.7(3) . . ?
C3 C4 C9 121.4(4) . . ?
C5 C4 C9 120.9(4) . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C7 121.8(3) . . ?
C1 C6 C7 118.8(3) . . ?
N1 C7 C6 112.4(3) . . ?
N1 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 C15 120.5(3) . . ?
O2 C10 C11 121.1(3) . . ?
C15 C10 C11 118.5(3) . . ?
C12 C11 C10 119.0(4) . . ?
C12 C11 C17 121.5(3) . . ?
C10 C11 C17 119.5(3) . . ?
C13 C12 C11 123.1(4) . . ?
C13 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
C14 C13 C12 117.1(4) . . ?
C14 C13 C18 121.2(4) . . ?
C12 C13 C18 121.7(4) . . ?
C13 C14 C15 122.3(4) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C10 119.9(3) . . ?
C14 C15 C16 120.4(3) . . ?
C10 C15 C16 119.7(3) . . ?
N1 C16 C15 116.3(3) . . ?
N1 C16 H16A 108.2 . . ?
C15 C16 H16A 108.2 . . ?
N1 C16 H16B 108.2 . . ?
C15 C16 H16B 108.2 . . ?
H16A C16 H16B 107.4 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C20 113.4(3) . . ?
N1 C19 H19A 108.9 . . ?
C20 C19 H19A 108.9 . . ?
N1 C19 H19B 108.9 . . ?
C20 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
N2 C20 C19 113.1(3) . . ?
N2 C20 H20A 109.0 . . ?
C19 C20 H20A 109.0 . . ?
N2 C20 H20B 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 C24 121.9(3) . . ?
O3 C23 C28 121.9(3) . . ?
C24 C23 C28 116.2(3) . . ?
C25 C24 C23 121.5(4) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 121.7(4) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C27 C26 C25 117.1(4) . . ?
C27 C26 C29 121.6(4) . . ?
C25 C26 C29 121.3(4) . . ?
C26 C27 C28 121.7(4) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C27 C28 C23 121.8(4) . . ?
C27 C28 H28 119.1 . . ?
C23 C28 H28 119.1 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 O4 111.1(4) . . ?
C31 C30 H30A 109.4 . . ?
O4 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
O4 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 C32 106.9(4) . . ?
C30 C31 H31A 110.3 . . ?
C32 C31 H31A 110.3 . . ?
C30 C31 H31B 110.3 . . ?
C32 C31 H31B 110.3 . . ?
H31A C31 H31B 108.6 . . ?
C31 C32 C33 105.4(4) . . ?
C31 C32 H32A 110.7 . . ?
C33 C32 H32A 110.7 . . ?
C31 C32 H32B 110.7 . . ?
C33 C32 H32B 110.7 . . ?
H32A C32 H32B 108.8 . . ?
O4 C33 C32 106.2(4) . . ?
O4 C33 H33A 110.5 . . ?
C32 C33 H33A 110.5 . . ?
O4 C33 H33B 110.5 . . ?
C32 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
O5 C34 C35 106.5(6) . . ?
O5 C34 H34A 110.4 . . ?
C35 C34 H34A 110.4 . . ?
O5 C34 H34B 110.4 . . ?
C35 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
C34 C35 C36 104.2(6) . . ?
C34 C35 H35A 110.9 . . ?
C36 C35 H35A 110.9 . . ?
C34 C35 H35B 110.9 . . ?
C36 C35 H35B 110.9 . . ?
H35A C35 H35B 108.9 . . ?
C37 C36 C35 104.5(6) . . ?
C37 C36 H36A 110.8 . . ?
C35 C36 H36A 110.8 . . ?
C37 C36 H36B 110.8 . . ?
C35 C36 H36B 110.8 . . ?
H36A C36 H36B 108.9 . . ?
O5 C37 C36 108.6(6) . . ?
O5 C37 H37A 110.0 . . ?
C36 C37 H37A 110.0 . . ?
O5 C37 H37B 110.0 . . ?
C36 C37 H37B 110.0 . . ?
H37A C37 H37B 108.4 . . ?

_refine_diff_density_max         1.573
_refine_diff_density_min         -1.712
_refine_diff_density_rms         0.089

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex3
_database_code_depnum_ccdc_archive 'CCDC 1524309'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.
2017-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C69 H85 La N2 O5'
_chemical_formula_sum            'C69 H85 La N2 O5'
_chemical_formula_weight         1161.29

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'

_cell_length_a                   15.1660(3)
_cell_length_b                   33.8032(8)
_cell_length_c                   24.5524(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.496(2)
_cell_angle_gamma                90
_cell_volume                     12334.6(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    18954
_cell_measurement_theta_min      3.1030
_cell_measurement_theta_max      29.6960

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             4880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.400
_exptl_absorpt_coefficient_mu    0.743
_shelx_estimated_absorpt_T_min   0.606
_shelx_estimated_absorpt_T_max   0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87430
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74083
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.946
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             25165
_reflns_number_gt                19002
_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, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXP-2016/6 (Sheldrick, 2016)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0359P)²+11.8607P] 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         25165
_refine_ls_number_parameters     1471
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1055
_refine_ls_wR_factor_gt          0.0936
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.003
_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 0.37126(2) 0.60573(2) 0.18983(2) 0.03006(6) Uani 1 1 d . . . . .
La2 La 0.13570(2) 0.32032(2) 0.36249(2) 0.03039(6) Uani 1 1 d . . . . .
O1 O 0.38160(15) 0.55928(7) 0.25935(9) 0.0384(6) Uani 1 1 d . . . . .
O2 O 0.38240(14) 0.61648(6) 0.10022(9) 0.0326(5) Uani 1 1 d . . . . .
O3 O 0.36958(19) 0.66811(9) 0.22379(13) 0.0650(8) Uani 1 1 d . . . . .
O6 O 0.10911(14) 0.37236(7) 0.30337(9) 0.0335(5) Uani 1 1 d . . . . .
O7 O 0.13504(15) 0.30359(7) 0.45205(10) 0.0387(6) Uani 1 1 d . . . . .
O8 O 0.13211(18) 0.26303(8) 0.31338(12) 0.0567(7) Uani 1 1 d . . . . .
N1 N 0.49277(16) 0.54960(7) 0.16643(10) 0.0257(6) Uani 1 1 d . . . . .
N2 N 0.55473(19) 0.62405(9) 0.22345(14) 0.0438(8) Uani 1 1 d . . . . .
N3 N 0.00923(17) 0.37060(8) 0.40018(11) 0.0295(6) Uani 1 1 d . . . . .
N4 N -0.0501(2) 0.30078(10) 0.32951(16) 0.0479(8) Uani 1 1 d . . . . .
C1 C 0.4387(2) 0.53244(10) 0.28542(13) 0.0312(7) Uani 1 1 d . . . . .
C2 C 0.4881(2) 0.50919(9) 0.25444(13) 0.0301(7) Uani 1 1 d . . . . .
C3 C 0.4520(2) 0.52680(10) 0.34377(14) 0.0355(8) Uani 1 1 d . . . . .
C4 C 0.5129(2) 0.49817(11) 0.36750(15) 0.0410(9) Uani 1 1 d . . . . .
H4 H 0.521349 0.494333 0.405694 0.049 Uiso 1 1 calc R U . . .
C5 C 0.5626(2) 0.47464(11) 0.33772(15) 0.0399(8) Uani 1 1 d . . . . .
C6 C 0.5491(2) 0.48118(10) 0.28115(14) 0.0356(8) Uani 1 1 d . . . . .
H6 H 0.581851 0.466379 0.260162 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4003(2) 0.55211(11) 0.37950(14) 0.0391(8) Uani 1 1 d . . . . .
C8 C 0.4278(3) 0.54209(13) 0.44196(15) 0.0541(11) Uani 1 1 d . . . . .
H8A H 0.412662 0.515056 0.447856 0.081 Uiso 1 1 calc R U . . .
H8B H 0.396315 0.559181 0.462824 0.081 Uiso 1 1 calc R U . . .
H8C H 0.491450 0.545786 0.454027 0.081 Uiso 1 1 calc R U . . .
C9 C 0.4248(3) 0.59609(11) 0.37331(17) 0.0535(10) Uani 1 1 d . . . . .
H9A H 0.489085 0.598930 0.380364 0.080 Uiso 1 1 calc R U . . .
H9B H 0.400660 0.611763 0.399475 0.080 Uiso 1 1 calc R U . . .
H9C H 0.399942 0.604870 0.336247 0.080 Uiso 1 1 calc R U . . .
C10 C 0.2982(2) 0.54564(10) 0.36412(14) 0.0370(8) Uani 1 1 d . . . . .
C11 C 0.2607(3) 0.51121(12) 0.33853(16) 0.0494(10) Uani 1 1 d . . . . .
H11 H 0.297979 0.492438 0.327120 0.059 Uiso 1 1 calc R U . . .
C12 C 0.1691(3) 0.50423(14) 0.32966(18) 0.0592(11) Uani 1 1 d . . . . .
H12 H 0.145931 0.481007 0.312120 0.071 Uiso 1 1 calc R U . . .
C13 C 0.1121(3) 0.53096(14) 0.34631(18) 0.0576(11) Uani 1 1 d . . . . .
H13 H 0.050673 0.525944 0.340611 0.069 Uiso 1 1 calc R U . . .
C14 C 0.1471(3) 0.56517(14) 0.3715(2) 0.0625(12) Uani 1 1 d . . . . .
H14 H 0.109042 0.583745 0.382632 0.075 Uiso 1 1 calc R U . . .
C15 C 0.2384(3) 0.57229(12) 0.38037(17) 0.0537(10) Uani 1 1 d . . . . .
H15 H 0.260787 0.595672 0.397798 0.064 Uiso 1 1 calc R U . . .
C16 C 0.6295(3) 0.44427(14) 0.36916(17) 0.0572(12) Uani 1 1 d . . . . .
C17 C 0.6679(3) 0.41780(14) 0.32863(19) 0.0687(13) Uani 1 1 d . . . . .
H17A H 0.619328 0.405823 0.302819 0.103 Uiso 1 1 calc R U . . .
H17B H 0.704678 0.397523 0.349064 0.103 Uiso 1 1 calc R U . . .
H17C H 0.703598 0.433525 0.308686 0.103 Uiso 1 1 calc R U . . .
C18 C 0.5774(4) 0.41734(16) 0.4026(2) 0.0910(19) Uani 1 1 d . . . . .
H18A H 0.556991 0.432696 0.430566 0.136 Uiso 1 1 calc R U . . .
H18B H 0.616271 0.396596 0.420005 0.136 Uiso 1 1 calc R U . . .
H18C H 0.526521 0.405977 0.377994 0.136 Uiso 1 1 calc R U . . .
C19 C 0.7089(4) 0.4652(3) 0.4069(2) 0.1051(14) Uani 1 1 d . U . . .
C20 C 0.7351(4) 0.5021(3) 0.3944(2) 0.1112(14) Uani 1 1 d . U . . .
H20 H 0.700928 0.515025 0.363913 0.133 Uiso 1 1 calc R U . . .
C21 C 0.8106(4) 0.5220(3) 0.4247(2) 0.1214(14) Uani 1 1 d . U . . .
H21 H 0.826152 0.547239 0.415045 0.146 Uiso 1 1 calc R U . . .
C22 C 0.8596(4) 0.5026(3) 0.4686(3) 0.1262(14) Uani 1 1 d . U . . .
H22 H 0.910272 0.514936 0.489115 0.151 Uiso 1 1 calc R U . . .
C23 C 0.8377(4) 0.4658(3) 0.4839(3) 0.1224(14) Uani 1 1 d . U . . .
H23 H 0.872630 0.453722 0.514928 0.147 Uiso 1 1 calc R U . . .
C24 C 0.7600(4) 0.4452(3) 0.4521(2) 0.1157(14) Uani 1 1 d . U . . .
H24 H 0.745119 0.419764 0.461498 0.139 Uiso 1 1 calc R U . . .
C25 C 0.4693(2) 0.51166(9) 0.19184(13) 0.0306(7) Uani 1 1 d . . . . .
H25A H 0.501919 0.490417 0.178053 0.037 Uiso 1 1 calc R U . . .
H25B H 0.405698 0.506722 0.178461 0.037 Uiso 1 1 calc R U . . .
C26 C 0.4731(2) 0.54269(9) 0.10489(13) 0.0291(7) Uani 1 1 d . . . . .
H26A H 0.410433 0.535005 0.094011 0.035 Uiso 1 1 calc R U . . .
H26B H 0.508998 0.520355 0.097371 0.035 Uiso 1 1 calc R U . . .
C27 C 0.43743(19) 0.61137(9) 0.06514(13) 0.0281(7) Uani 1 1 d . . . . .
C28 C 0.4457(2) 0.64014(10) 0.02490(13) 0.0309(7) Uani 1 1 d . . . . .
C29 C 0.5099(2) 0.63472(10) -0.00777(13) 0.0324(7) Uani 1 1 d . . . . .
H29 H 0.516004 0.654024 -0.033761 0.039 Uiso 1 1 calc R U . . .
C30 C 0.5653(2) 0.60167(10) -0.00314(13) 0.0320(7) Uani 1 1 d . . . . .
C31 C 0.5525(2) 0.57257(10) 0.03444(13) 0.0297(7) Uani 1 1 d . . . . .
H31 H 0.587404 0.549768 0.037201 0.036 Uiso 1 1 calc R U . . .
C32 C 0.48948(19) 0.57631(9) 0.06796(13) 0.0279(7) Uani 1 1 d . . . . .
C33 C 0.3860(2) 0.67728(10) 0.01981(14) 0.0362(8) Uani 1 1 d . . . . .
C34 C 0.3949(3) 0.70292(11) -0.03063(17) 0.0497(10) Uani 1 1 d . . . . .
H34A H 0.355199 0.725254 -0.032809 0.075 Uiso 1 1 calc R U . . .
H34B H 0.379128 0.687489 -0.063975 0.075 Uiso 1 1 calc R U . . .
H34C H 0.455787 0.712016 -0.026549 0.075 Uiso 1 1 calc R U . . .
C35 C 0.4170(3) 0.70267(11) 0.07196(16) 0.0445(9) Uani 1 1 d . . . . .
H35A H 0.480299 0.707858 0.076544 0.067 Uiso 1 1 calc R U . . .
H35B H 0.405538 0.688787 0.103940 0.067 Uiso 1 1 calc R U . . .
H35C H 0.384618 0.727240 0.067993 0.067 Uiso 1 1 calc R U . . .
C36 C 0.2866(2) 0.66539(10) 0.01083(14) 0.0371(8) Uani 1 1 d . . . . .
C37 C 0.2545(3) 0.63801(13) -0.02974(17) 0.0545(11) Uani 1 1 d . . . . .
H37 H 0.294364 0.626396 -0.049243 0.065 Uiso 1 1 calc R U . . .
C38 C 0.1654(3) 0.62728(15) -0.0424(2) 0.0731(14) Uani 1 1 d . . . . .
H38 H 0.146374 0.608473 -0.069833 0.088 Uiso 1 1 calc R U . . .
C39 C 0.1049(3) 0.64379(16) -0.0152(2) 0.0733(15) Uani 1 1 d . . . . .
H39 H 0.044623 0.636350 -0.023525 0.088 Uiso 1 1 calc R U . . .
C40 C 0.1347(3) 0.67173(16) 0.0248(2) 0.0647(13) Uani 1 1 d . . . . .
H40 H 0.093846 0.683634 0.043320 0.078 Uiso 1 1 calc R U . . .
C41 C 0.2254(3) 0.68264(12) 0.03826(17) 0.0496(10) Uani 1 1 d . . . . .
H41 H 0.244497 0.701493 0.065666 0.060 Uiso 1 1 calc R U . . .
C42 C 0.6386(2) 0.59699(11) -0.03766(14) 0.0374(8) Uani 1 1 d . . . . .
C43 C 0.6446(3) 0.63320(13) -0.07458(16) 0.0526(11) Uani 1 1 d . . . . .
H43A H 0.693321 0.629681 -0.093811 0.079 Uiso 1 1 calc R U . . .
H43B H 0.655058 0.656508 -0.051871 0.079 Uiso 1 1 calc R U . . .
H43C H 0.589225 0.636026 -0.101130 0.079 Uiso 1 1 calc R U . . .
C44 C 0.6148(3) 0.56088(13) -0.07600(16) 0.0542(11) Uani 1 1 d . . . . .
H44A H 0.554328 0.563470 -0.096649 0.081 Uiso 1 1 calc R U . . .
H44B H 0.619830 0.537221 -0.053964 0.081 Uiso 1 1 calc R U . . .
H44C H 0.655543 0.559427 -0.101285 0.081 Uiso 1 1 calc R U . . .
C45 C 0.7313(2) 0.59239(10) 0.00054(14) 0.0341(8) Uani 1 1 d . . . . .
C46 C 0.7514(2) 0.61090(11) 0.05142(15) 0.0424(9) Uani 1 1 d . . . . .
H46 H 0.706451 0.624627 0.064261 0.051 Uiso 1 1 calc R U . . .
C47 C 0.8378(3) 0.60950(12) 0.08413(16) 0.0499(10) Uani 1 1 d . . . . .
H47 H 0.850208 0.622536 0.118154 0.060 Uiso 1 1 calc R U . . .
C48 C 0.9044(3) 0.58895(14) 0.06620(19) 0.0579(11) Uani 1 1 d . . . . .
H48 H 0.961952 0.587556 0.088056 0.069 Uiso 1 1 calc R U . . .
C49 C 0.8852(3) 0.57063(17) 0.0160(2) 0.0752(15) Uani 1 1 d . . . . .
H49 H 0.930335 0.556912 0.003400 0.090 Uiso 1 1 calc R U . . .
C50 C 0.8002(3) 0.57197(15) -0.01645(18) 0.0604(12) Uani 1 1 d . . . . .
H50 H 0.788846 0.558916 -0.050476 0.073 Uiso 1 1 calc R U . . .
C51 C 0.5890(2) 0.55887(11) 0.18569(15) 0.0347(8) Uani 1 1 d . . . . .
H51A H 0.609045 0.547896 0.222591 0.042 Uiso 0.5 1 calc R U P A 1
H51B H 0.623189 0.546164 0.161141 0.042 Uiso 0.5 1 calc R U P A 1
H51C H 0.613(4) 0.576(2) 0.151(3) 0.042 Uiso 0.5 1 d . U P B 2
H51D H 0.626(5) 0.536(2) 0.186(3) 0.042 Uiso 0.5 1 d . U P C 2
C52 C 0.6084(4) 0.6015(2) 0.1875(3) 0.0320(15) Uani 0.5 1 d . . P D 1
H52A H 0.594551 0.611983 0.149968 0.038 Uiso 0.5 1 calc R U P D 1
H52B H 0.672118 0.605482 0.201868 0.038 Uiso 0.5 1 calc R U P D 1
C53 C 0.6084(4) 0.5864(2) 0.2338(3) 0.0407(17) Uani 0.5 1 d . . P D 2
H53A H 0.671996 0.592810 0.241570 0.049 Uiso 0.5 1 calc R U P D 2
H53B H 0.594738 0.573323 0.266294 0.049 Uiso 0.5 1 calc R U P D 2
C54 C 0.5797(6) 0.6491(3) 0.1849(4) 0.058(2) Uani 0.5 1 d . . P D 2
H54A H 0.573793 0.635678 0.149928 0.087 Uiso 0.5 1 calc R U P D 2
H54B H 0.641116 0.657123 0.197515 0.087 Uiso 0.5 1 calc R U P D 2
H54C H 0.541566 0.672053 0.180433 0.087 Uiso 0.5 1 calc R U P D 2
C55 C 0.5696(7) 0.6675(3) 0.2100(5) 0.058(3) Uani 0.5 1 d . . P D 1
H55A H 0.547892 0.672038 0.171000 0.087 Uiso 0.5 1 calc R U P D 1
H55B H 0.632644 0.673498 0.219394 0.087 Uiso 0.5 1 calc R U P D 1
H55C H 0.537497 0.684129 0.231040 0.087 Uiso 0.5 1 calc R U P D 1
C56 C 0.5712(7) 0.6444(3) 0.2810(4) 0.066(3) Uani 0.5 1 d . . P D 2
H56A H 0.535843 0.668138 0.278756 0.099 Uiso 0.5 1 calc R U P D 2
H56B H 0.633786 0.650945 0.292137 0.099 Uiso 0.5 1 calc R U P D 2
H56C H 0.554124 0.626805 0.307768 0.099 Uiso 0.5 1 calc R U P D 2
C57 C 0.5827(6) 0.6177(3) 0.2795(4) 0.054(2) Uani 0.5 1 d . . P D 1
H57A H 0.548450 0.634080 0.299568 0.081 Uiso 0.5 1 calc R U P D 1
H57B H 0.645400 0.624200 0.290339 0.081 Uiso 0.5 1 calc R U P D 1
H57C H 0.573903 0.590402 0.287756 0.081 Uiso 0.5 1 calc R U P D 1
C58 C 0.3672(3) 0.70516(12) 0.24201(17) 0.0483(10) Uani 1 1 d . . . . .
C59 C 0.3497(3) 0.73710(13) 0.20631(17) 0.0599(12) Uani 1 1 d . . . . .
H59 H 0.337950 0.732724 0.168150 0.072 Uiso 1 1 calc R U . . .
C60 C 0.3493(3) 0.77531(13) 0.22597(17) 0.0576(11) Uani 1 1 d . . . . .
H60 H 0.338995 0.796133 0.200740 0.069 Uiso 1 1 calc R U . . .
C61 C 0.3636(3) 0.78334(13) 0.28151(19) 0.0659(13) Uani 1 1 d . . . . .
C62 C 0.3776(4) 0.75137(15) 0.31715(19) 0.0886(18) Uani 1 1 d . . . . .
H62 H 0.386014 0.755778 0.355224 0.106 Uiso 1 1 calc R U . . .
C63 C 0.3795(4) 0.71316(14) 0.29803(19) 0.0710(14) Uani 1 1 d . . . . .
H63 H 0.389298 0.692391 0.323367 0.085 Uiso 1 1 calc R U . . .
C64 C 0.3628(5) 0.82615(16) 0.3021(2) 0.120(3) Uani 1 1 d . . . . .
H64A H 0.361502 0.843960 0.271537 0.180 Uiso 1 1 calc R U . . .
H64B H 0.415872 0.830959 0.329934 0.180 Uiso 1 1 calc R U . . .
H64C H 0.310409 0.830317 0.317855 0.180 Uiso 1 1 calc R U . . .
O4 O 0.26337(16) 0.55231(8) 0.12930(11) 0.0500(7) Uani 1 1 d . . . . .
C65 C 0.2245(3) 0.55862(19) 0.0717(2) 0.0851(17) Uani 1 1 d . . . . .
H65A H 0.220573 0.586756 0.063816 0.102 Uiso 1 1 calc R U . . .
H65B H 0.262386 0.546678 0.048642 0.102 Uiso 1 1 calc R U . . .
C66 C 0.1368(3) 0.5414(2) 0.0591(3) 0.098(2) Uani 1 1 d . . . . .
H66A H 0.134862 0.519829 0.032801 0.118 Uiso 1 1 calc R U . . .
H66B H 0.092200 0.560993 0.043354 0.118 Uiso 1 1 calc R U . . .
C67 C 0.1201(3) 0.52671(19) 0.1130(3) 0.125(3) Uani 1 1 d . . . . .
H67A H 0.089581 0.501355 0.108375 0.150 Uiso 1 1 calc R U . . .
H67B H 0.083410 0.545318 0.128796 0.150 Uiso 1 1 calc R U . . .
C68 C 0.2104(3) 0.52274(14) 0.1494(2) 0.0724(14) Uani 1 1 d . . . . .
H68A H 0.207608 0.527532 0.187999 0.087 Uiso 1 1 calc R U . . .
H68B H 0.235056 0.496555 0.146202 0.087 Uiso 1 1 calc R U . . .
O5 O 0.20311(18) 0.61697(9) 0.19709(12) 0.0617(8) Uani 1 1 d . . . . .
C69 C 0.1543(4) 0.6501(2) 0.1717(3) 0.132(3) Uani 1 1 d . . . . .
H69A H 0.128649 0.644257 0.133149 0.158 Uiso 1 1 calc R U . . .
H69B H 0.194202 0.672657 0.172844 0.158 Uiso 1 1 calc R U . . .
C70 C 0.0838(4) 0.6591(2) 0.2013(3) 0.126(3) Uani 1 1 d . . . . .
H70A H 0.026812 0.662557 0.175584 0.152 Uiso 1 1 calc R U . . .
H70B H 0.097538 0.683139 0.222908 0.152 Uiso 1 1 calc R U . . .
C71 C 0.0800(3) 0.62472(18) 0.2381(2) 0.0865(17) Uani 1 1 d . . . . .
H71A H 0.065186 0.632799 0.273068 0.104 Uiso 1 1 calc R U . . .
H71B H 0.036502 0.605313 0.220392 0.104 Uiso 1 1 calc R U . . .
C72 C 0.1715(4) 0.6093(2) 0.2461(3) 0.104(2) Uani 1 1 d . . . . .
H72A H 0.209541 0.622277 0.277462 0.125 Uiso 1 1 calc R U . . .
H72B H 0.171817 0.581119 0.253292 0.125 Uiso 1 1 calc R U . . .
C73 C 0.0517(2) 0.40117(9) 0.28439(13) 0.0306(7) Uani 1 1 d . . . . .
C74 C 0.0368(2) 0.41279(10) 0.22783(13) 0.0313(7) Uani 1 1 d . . . . .
C75 C -0.0249(2) 0.44282(10) 0.21067(14) 0.0342(8) Uani 1 1 d . . . . .
H75 H -0.035112 0.450329 0.173503 0.041 Uiso 1 1 calc R U . . .
C76 C -0.0726(2) 0.46242(10) 0.24553(14) 0.0328(7) Uani 1 1 d . . . . .
C77 C -0.0568(2) 0.45035(9) 0.30061(14) 0.0319(7) Uani 1 1 d . . . . .
H77 H -0.088314 0.462493 0.324880 0.038 Uiso 1 1 calc R U . . .
C78 C 0.0048(2) 0.42057(10) 0.32074(13) 0.0305(7) Uani 1 1 d . . . . .
C79 C 0.0843(2) 0.39075(10) 0.18723(13) 0.0340(7) Uani 1 1 d . . . . .
C80 C 0.0470(3) 0.34818(11) 0.18059(16) 0.0464(9) Uani 1 1 d . . . . .
H80A H 0.070722 0.334788 0.152176 0.070 Uiso 1 1 calc R U . . .
H80B H -0.017487 0.349011 0.170344 0.070 Uiso 1 1 calc R U . . .
H80C H 0.064437 0.334245 0.215135 0.070 Uiso 1 1 calc R U . . .
C81 C 0.0677(3) 0.40991(12) 0.12928(14) 0.0465(9) Uani 1 1 d . . . . .
H81A H 0.089017 0.436709 0.132389 0.070 Uiso 1 1 calc R U . . .
H81B H 0.004377 0.409698 0.113658 0.070 Uiso 1 1 calc R U . . .
H81C H 0.099194 0.395280 0.105616 0.070 Uiso 1 1 calc R U . . .
C82 C 0.1870(2) 0.39177(10) 0.20732(13) 0.0343(8) Uani 1 1 d . . . . .
C83 C 0.2291(2) 0.42641(12) 0.22798(16) 0.0487(10) Uani 1 1 d . . . . .
H83 H 0.194299 0.448191 0.233331 0.058 Uiso 1 1 calc R U . . .
C84 C 0.3224(3) 0.42935(15) 0.24095(18) 0.0635(12) Uani 1 1 d . . . . .
H84 H 0.349270 0.452888 0.255242 0.076 Uiso 1 1 calc R U . . .
C85 C 0.3749(3) 0.39791(18) 0.23282(18) 0.0664(14) Uani 1 1 d . . . . .
H85 H 0.437275 0.399887 0.241461 0.080 Uiso 1 1 calc R U . . .
C86 C 0.3347(3) 0.36370(17) 0.21195(18) 0.0664(13) Uani 1 1 d . . . . .
H86 H 0.370128 0.342327 0.205812 0.080 Uiso 1 1 calc R U . . .
C87 C 0.2415(3) 0.36017(13) 0.19964(15) 0.0494(10) Uani 1 1 d . . . . .
H87 H 0.215385 0.336320 0.186091 0.059 Uiso 1 1 calc R U . . .
C88 C -0.1363(2) 0.49639(10) 0.22155(15) 0.0372(8) Uani 1 1 d . . . . .
C89 C -0.0787(3) 0.53010(12) 0.20431(18) 0.0548(11) Uani 1 1 d . . . . .
H89A H -0.033226 0.537720 0.235638 0.082 Uiso 1 1 calc R U . . .
H89B H -0.116439 0.552419 0.191776 0.082 Uiso 1 1 calc R U . . .
H89C H -0.050564 0.521105 0.174823 0.082 Uiso 1 1 calc R U . . .
C90 C -0.1863(3) 0.51336(12) 0.26499(16) 0.0497(10) Uani 1 1 d . . . . .
H90A H -0.221186 0.492839 0.277594 0.075 Uiso 1 1 calc R U . . .
H90B H -0.225542 0.534293 0.248553 0.075 Uiso 1 1 calc R U . . .
H90C H -0.143481 0.523546 0.295945 0.075 Uiso 1 1 calc R U . . .
C91 C -0.2068(2) 0.48101(10) 0.17235(15) 0.0371(8) Uani 1 1 d . . . . .
C92 C -0.2599(2) 0.44886(12) 0.18037(17) 0.0480(10) Uani 1 1 d . . . . .
H92 H -0.250696 0.436632 0.214981 0.058 Uiso 1 1 calc R U . . .
C93 C -0.3266(3) 0.43465(13) 0.13758(19) 0.0578(11) Uani 1 1 d . . . . .
H93 H -0.362053 0.413396 0.144088 0.069 Uiso 1 1 calc R U . . .
C94 C -0.3407(3) 0.45175(14) 0.08565(19) 0.0609(12) Uani 1 1 d . . . . .
H94 H -0.385473 0.442341 0.057082 0.073 Uiso 1 1 calc R U . . .
C95 C -0.2875(3) 0.48281(14) 0.07689(17) 0.0583(11) Uani 1 1 d . . . . .
H95 H -0.295499 0.494300 0.041839 0.070 Uiso 1 1 calc R U . . .
C96 C -0.2217(3) 0.49742(12) 0.11985(16) 0.0476(9) Uani 1 1 d . . . . .
H96 H -0.186768 0.518779 0.113016 0.057 Uiso 1 1 calc R U . . .
C97 C 0.0261(2) 0.41159(9) 0.38199(13) 0.0328(7) Uani 1 1 d . . . . .
H97A H 0.089200 0.417566 0.395688 0.039 Uiso 1 1 calc R U . . .
H97B H -0.008410 0.429655 0.400214 0.039 Uiso 1 1 calc R U . . .
C98 C 0.0321(2) 0.37097(10) 0.46255(14) 0.0351(8) Uani 1 1 d . . . . .
H98A H -0.004823 0.390850 0.475637 0.042 Uiso 1 1 calc R U . . .
H98B H 0.094354 0.379213 0.474002 0.042 Uiso 1 1 calc R U . . .
C99 C 0.0775(2) 0.30059(10) 0.48641(13) 0.0324(7) Uani 1 1 d . . . . .
C100 C 0.0722(2) 0.26563(10) 0.51697(14) 0.0348(8) Uani 1 1 d . . . . .
C101 C 0.0027(2) 0.26254(10) 0.54638(13) 0.0359(8) Uani 1 1 d . . . . .
H101 H -0.003328 0.238979 0.564849 0.043 Uiso 1 1 calc R U . . .
C102 C -0.0581(2) 0.29286(10) 0.54950(13) 0.0357(8) Uani 1 1 d . . . . .
C103 C -0.0456(2) 0.32808(10) 0.52282(13) 0.0368(8) Uani 1 1 d . . . . .
H103 H -0.082598 0.349484 0.526218 0.044 Uiso 1 1 calc R U . . .
C104 C 0.0203(2) 0.33241(10) 0.49130(13) 0.0336(7) Uani 1 1 d . . . . .
C105 C 0.1405(2) 0.23199(12) 0.51531(17) 0.0468(10) Uani 1 1 d . . . . .
C106 C 0.1321(3) 0.19928(14) 0.5579(2) 0.0720(15) Uani 1 1 d . . . . .
H10D H 0.142554 0.210434 0.594600 0.108 Uiso 1 1 calc R U . . .
H10E H 0.175693 0.178960 0.556291 0.108 Uiso 1 1 calc R U . . .
H10F H 0.072712 0.188101 0.549339 0.108 Uiso 1 1 calc R U . . .
C107 C 0.1228(3) 0.21311(13) 0.45819(19) 0.0651(13) Uani 1 1 d . . . . .
H10A H 0.062053 0.203478 0.449500 0.098 Uiso 1 1 calc R U . . .
H10B H 0.163714 0.191481 0.457853 0.098 Uiso 1 1 calc R U . . .
H10C H 0.131413 0.232393 0.431030 0.098 Uiso 1 1 calc R U . . .
C108 C 0.2357(3) 0.24863(17) 0.5312(2) 0.0751(12) Uani 1 1 d . U . . .
C109 C 0.2998(3) 0.24554(17) 0.4988(3) 0.0905(19) Uani 1 1 d . . . . .
H109 H 0.285132 0.233095 0.464401 0.109 Uiso 1 1 calc R U . . .
C110 C 0.3862(4) 0.2607(2) 0.5167(4) 0.125(3) Uani 1 1 d . . . . .
H110 H 0.427406 0.259681 0.493291 0.150 Uiso 1 1 calc R U . . .
C111 C 0.4099(5) 0.2766(3) 0.5665(5) 0.156(5) Uani 1 1 d . . . . .
H111 H 0.469024 0.284760 0.579056 0.187 Uiso 1 1 calc R U . . .
C112 C 0.3498(5) 0.2810(3) 0.5989(4) 0.165(4) Uani 1 1 d . . . . .
H112 H 0.365547 0.293468 0.633240 0.198 Uiso 1 1 calc R U . . .
C113 C 0.2619(3) 0.26642(18) 0.5801(2) 0.0867(13) Uani 1 1 d . U . . .
H113 H 0.220271 0.269385 0.602913 0.104 Uiso 1 1 calc R U . . .
C114 C -0.1372(2) 0.28873(11) 0.58013(14) 0.0392(8) Uani 1 1 d . . . . .
C115 C -0.1466(3) 0.24625(12) 0.60060(16) 0.0503(10) Uani 1 1 d . . . . .
H11A H -0.092821 0.239002 0.626491 0.075 Uiso 1 1 calc R U . . .
H11B H -0.155516 0.228446 0.569524 0.075 Uiso 1 1 calc R U . . .
H11C H -0.197166 0.244774 0.618581 0.075 Uiso 1 1 calc R U . . .
C116 C -0.1197(3) 0.31612(13) 0.63115(16) 0.0582(11) Uani 1 1 d . . . . .
H11D H -0.166534 0.312682 0.651881 0.087 Uiso 1 1 calc R U . . .
H11E H -0.118903 0.343123 0.619156 0.087 Uiso 1 1 calc R U . . .
H11F H -0.062689 0.309644 0.654263 0.087 Uiso 1 1 calc R U . . .
C117 C -0.2257(2) 0.29954(10) 0.54061(15) 0.0387(8) Uani 1 1 d . . . . .
C118 C -0.2376(3) 0.29363(12) 0.48391(16) 0.0472(9) Uani 1 1 d . . . . .
H118 H -0.190602 0.283205 0.469264 0.057 Uiso 1 1 calc R U . . .
C119 C -0.3180(3) 0.30285(13) 0.44831(19) 0.0590(11) Uani 1 1 d . . . . .
H119 H -0.324033 0.298905 0.410262 0.071 Uiso 1 1 calc R U . . .
C120 C -0.3884(3) 0.31772(13) 0.4691(2) 0.0680(13) Uani 1 1 d . . . . .
H120 H -0.442262 0.324189 0.445316 0.082 Uiso 1 1 calc R U . . .
C121 C -0.3788(3) 0.32295(14) 0.5248(3) 0.0721(14) Uani 1 1 d . . . . .
H121 H -0.426922 0.332517 0.539167 0.087 Uiso 1 1 calc R U . . .
C122 C -0.2990(3) 0.31432(13) 0.5603(2) 0.0579(11) Uani 1 1 d . . . . .
H122 H -0.293964 0.318443 0.598265 0.070 Uiso 1 1 calc R U . . .
C123 C -0.0870(2) 0.35995(12) 0.38040(16) 0.0379(8) Uani 1 1 d . . . . .
H12Q H -0.109196 0.373460 0.345515 0.045 Uiso 0.3333 1 calc R U P E 1
H12R H -0.121144 0.369519 0.407164 0.045 Uiso 0.3333 1 calc R U P E 1
H12S H -0.105(4) 0.3436(18) 0.408(2) 0.045 Uiso 0.6667 1 d . U P F 2
H12T H -0.129(4) 0.3834(17) 0.379(2) 0.045 Uiso 0.6667 1 d . U P G 2
C124 C -0.1038(7) 0.3168(3) 0.3721(5) 0.040(3) Uani 0.3333 1 d . . P H 1
H12A H -0.167508 0.312131 0.358651 0.048 Uiso 0.3333 1 calc R U P H 1
H12B H -0.085513 0.303014 0.407162 0.048 Uiso 0.3333 1 calc R U P H 1
C125 C -0.1056(3) 0.33818(16) 0.3268(2) 0.0364(12) Uani 0.6667 1 d . . P H 2
H12F H -0.092303 0.355148 0.297642 0.044 Uiso 0.6667 1 calc R U P H 2
H12G H -0.169014 0.331419 0.317527 0.044 Uiso 0.6667 1 calc R U P H 2
C126 C -0.0727(4) 0.2720(2) 0.3644(3) 0.0464(15) Uani 0.6667 1 d . . P H 2
H12H H -0.041334 0.247975 0.359872 0.070 Uiso 0.6667 1 calc R U P H 2
H12I H -0.136408 0.267379 0.355325 0.070 Uiso 0.6667 1 calc R U P H 2
H12J H -0.056109 0.280798 0.402264 0.070 Uiso 0.6667 1 calc R U P H 2
C127 C -0.0538(11) 0.2531(4) 0.3461(8) 0.068(5) Uani 0.3333 1 d . . P H 1
H12K H -0.017702 0.238048 0.325538 0.102 Uiso 0.3333 1 calc R U P H 1
H12L H -0.114879 0.243913 0.337059 0.102 Uiso 0.3333 1 calc R U P H 1
H12M H -0.030886 0.249772 0.385173 0.102 Uiso 0.3333 1 calc R U P H 1
C128 C -0.0741(7) 0.2853(3) 0.2685(4) 0.056(2) Uani 0.6667 1 d . . P H 2
H12C H -0.060596 0.305435 0.243728 0.084 Uiso 0.6667 1 calc R U P H 2
H12D H -0.137020 0.279051 0.259166 0.084 Uiso 0.6667 1 calc R U P H 2
H12E H -0.039402 0.262067 0.264972 0.084 Uiso 0.6667 1 calc R U P H 2
C129 C -0.0752(12) 0.3043(7) 0.2798(8) 0.066(6) Uani 0.3333 1 d . . P H 1
H12N H -0.076270 0.331765 0.270033 0.099 Uiso 0.3333 1 calc R U P H 1
H12O H -0.134589 0.293375 0.268945 0.099 Uiso 0.3333 1 calc R U P H 1
H12P H -0.034726 0.290377 0.261095 0.099 Uiso 0.3333 1 calc R U P H 1
C130 C 0.1335(2) 0.23194(11) 0.28034(17) 0.0447(9) Uani 1 1 d . . . . .
C131 C 0.1487(3) 0.19365(12) 0.30123(17) 0.0489(10) Uani 1 1 d . . . . .
H131 H 0.158568 0.189687 0.339451 0.059 Uiso 1 1 calc R U . . .
C132 C 0.1494(3) 0.16142(12) 0.26664(17) 0.0498(10) Uani 1 1 d . . . . .
H132 H 0.160627 0.136426 0.282315 0.060 Uiso 1 1 calc R U . . .
C133 C 0.1340(2) 0.16521(12) 0.20994(17) 0.0490(10) Uani 1 1 d . . . . .
C134 C 0.1195(3) 0.20294(13) 0.18920(18) 0.0616(12) Uani 1 1 d . . . . .
H134 H 0.109340 0.206574 0.150915 0.074 Uiso 1 1 calc R U . . .
C135 C 0.1195(3) 0.23579(13) 0.22298(19) 0.0628(12) Uani 1 1 d . . . . .
H135 H 0.109872 0.260751 0.206980 0.075 Uiso 1 1 calc R U . . .
C136 C 0.1323(3) 0.13000(15) 0.1722(2) 0.0768(15) Uani 1 1 d . . . . .
H13A H 0.182551 0.131320 0.153870 0.115 Uiso 1 1 calc R U . . .
H13B H 0.077304 0.130110 0.144855 0.115 Uiso 1 1 calc R U . . .
H13C H 0.135843 0.106128 0.193667 0.115 Uiso 1 1 calc R U . . .
O9 O 0.30682(19) 0.30299(9) 0.35915(16) 0.0792(10) Uani 1 1 d . . . . .
C137 C 0.3383(12) 0.2637(5) 0.3291(7) 0.124(3) Uiso 0.5 1 d . U P I 1
H13D H 0.364572 0.244645 0.357199 0.149 Uiso 0.5 1 calc R U P I 1
H13E H 0.286182 0.251565 0.305733 0.149 Uiso 0.5 1 calc R U P I 1
C138 C 0.3962(12) 0.2730(6) 0.2993(8) 0.125(3) Uiso 0.5 1 d . U P I 1
H13F H 0.368923 0.287065 0.265785 0.150 Uiso 0.5 1 calc R U P I 1
H13G H 0.428540 0.250050 0.289827 0.150 Uiso 0.5 1 calc R U P I 1
C139 C 0.4489(12) 0.2967(6) 0.3365(8) 0.126(3) Uiso 0.5 1 d . U P I 1
H13H H 0.488321 0.312673 0.318849 0.152 Uiso 0.5 1 calc R U P I 1
H13I H 0.484868 0.281447 0.366351 0.152 Uiso 0.5 1 calc R U P I 1
C140 C 0.3758(16) 0.3236(6) 0.3588(9) 0.128(4) Uiso 0.5 1 d . U P I 1
H14A H 0.400559 0.332987 0.395985 0.153 Uiso 0.5 1 calc R U P I 1
H14B H 0.360201 0.346328 0.334715 0.153 Uiso 0.5 1 calc R U P I 1
C1A C 0.3432(6) 0.2632(3) 0.3611(4) 0.061(2) Uiso 0.5 1 d . . P I 2
H1A1 H 0.296331 0.243978 0.347707 0.073 Uiso 0.5 1 calc R U P I 2
H1A2 H 0.372821 0.256107 0.398603 0.073 Uiso 0.5 1 calc R U P I 2
C1B C 0.4082(12) 0.2655(5) 0.3239(6) 0.106(5) Uiso 0.5 1 d . . P I 2
H1B1 H 0.379452 0.258445 0.286245 0.128 Uiso 0.5 1 calc R U P I 2
H1B2 H 0.458109 0.247607 0.336266 0.128 Uiso 0.5 1 calc R U P I 2
C1C C 0.4439(6) 0.3112(3) 0.3260(4) 0.049(2) Uiso 0.5 1 d . . P I 2
H1C1 H 0.502246 0.313938 0.350464 0.058 Uiso 0.5 1 calc R U P I 2
H1C2 H 0.447233 0.320845 0.289318 0.058 Uiso 0.5 1 calc R U P I 2
C1D C 0.3727(8) 0.3317(3) 0.3486(5) 0.047(2) Uiso 0.5 1 d . . P I 2
H1D1 H 0.399122 0.345201 0.382874 0.057 Uiso 0.5 1 calc R U P I 2
H1D2 H 0.343627 0.351361 0.322197 0.057 Uiso 0.5 1 calc R U P I 2
O10 O 0.24793(17) 0.37306(8) 0.42130(11) 0.0545(7) Uani 1 1 d . . . . .
C141 C 0.3029(9) 0.3632(3) 0.4735(5) 0.052(3) Uiso 0.5 1 d . . P J 1
H14C H 0.362594 0.354991 0.469571 0.063 Uiso 0.5 1 calc R U P J 1
H14D H 0.275871 0.342447 0.492121 0.063 Uiso 0.5 1 calc R U P J 1
C142 C 0.3052(9) 0.4049(4) 0.5059(5) 0.088(3) Uiso 0.5 1 d . . P J 1
H14E H 0.256632 0.406741 0.526181 0.105 Uiso 0.5 1 calc R U P J 1
H14F H 0.362198 0.408739 0.531431 0.105 Uiso 0.5 1 calc R U P J 1
C143 C 0.2928(10) 0.4350(4) 0.4573(5) 0.095(4) Uiso 0.5 1 d . . P J 1
H14G H 0.242114 0.452339 0.457831 0.114 Uiso 0.5 1 calc R U P J 1
H14H H 0.346595 0.450795 0.458757 0.114 Uiso 0.5 1 calc R U P J 1
C144 C 0.2779(6) 0.4118(3) 0.4133(4) 0.047(3) Uiso 0.5 1 d . . P J 1
H14I H 0.333168 0.409900 0.399226 0.056 Uiso 0.5 1 calc R U P J 1
H14J H 0.233416 0.424465 0.384741 0.056 Uiso 0.5 1 calc R U P J 1
C1E C 0.2804(7) 0.4093(4) 0.3952(5) 0.063(3) Uiso 0.5 1 d . . P J 2
H1E1 H 0.231894 0.426989 0.379039 0.075 Uiso 0.5 1 calc R U P J 2
H1E2 H 0.317044 0.402915 0.368241 0.075 Uiso 0.5 1 calc R U P J 2
C1F C 0.3395(11) 0.4256(5) 0.4540(7) 0.124(5) Uiso 0.5 1 d . . P J 2
H1F1 H 0.393124 0.438744 0.447258 0.149 Uiso 0.5 1 calc R U P J 2
H1F2 H 0.304331 0.444821 0.469960 0.149 Uiso 0.5 1 calc R U P J 2
C1G C 0.3637(10) 0.3949(4) 0.4910(6) 0.111(4) Uiso 0.5 1 d . . P J 2
H1G1 H 0.375155 0.404599 0.528964 0.133 Uiso 0.5 1 calc R U P J 2
H1G2 H 0.417585 0.381934 0.484284 0.133 Uiso 0.5 1 calc R U P J 2
C1H C 0.2860(9) 0.3670(4) 0.4813(6) 0.064(4) Uiso 0.5 1 d . . P J 2
H1H1 H 0.305740 0.339875 0.488839 0.076 Uiso 0.5 1 calc R U P J 2
H1H2 H 0.242715 0.373688 0.504037 0.076 Uiso 0.5 1 calc R U P J 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 O2 2.269(2) . ?
La1 O3 2.270(3) . ?
La1 O1 2.301(2) . ?
La1 O5 2.619(3) . ?
La1 O4 2.679(3) . ?
La1 N1 2.783(2) . ?
La1 N2 2.809(3) . ?
La2 O6 2.265(2) . ?
La2 O7 2.272(2) . ?
La2 O8 2.276(3) . ?
La2 O9 2.678(3) . ?
La2 O10 2.680(3) . ?
La2 N4 2.850(3) . ?
La2 N3 2.851(3) . ?
O1 C1 1.327(4) . ?
O2 C27 1.325(4) . ?
O3 C58 1.333(4) . ?
O6 C73 1.328(4) . ?
O7 C99 1.333(4) . ?
O8 C130 1.331(4) . ?
N1 C51 1.476(4) . ?
N1 C26 1.499(4) . ?
N1 C25 1.500(4) . ?
N2 C57 1.374(9) . ?
N2 C54 1.379(10) . ?
N2 C53 1.504(8) . ?
N2 C52 1.521(7) . ?
N2 C55 1.531(10) . ?
N2 C56 1.546(10) . ?
N3 C123 1.487(4) . ?
N3 C97 1.493(4) . ?
N3 C98 1.501(4) . ?
N4 C129 1.21(2) . ?
N4 C126 1.383(7) . ?
N4 C125 1.513(6) . ?
N4 C124 1.544(11) . ?
N4 C128 1.560(9) . ?
N4 C127 1.667(15) . ?
C1 C2 1.409(4) . ?
C1 C3 1.419(4) . ?
C2 C6 1.393(4) . ?
C2 C25 1.509(4) . ?
C3 C4 1.384(5) . ?
C3 C7 1.546(5) . ?
C4 C5 1.398(5) . ?
C5 C6 1.381(5) . ?
C5 C16 1.539(5) . ?
C7 C10 1.535(5) . ?
C7 C8 1.545(5) . ?
C7 C9 1.547(5) . ?
C10 C11 1.390(5) . ?
C10 C15 1.392(5) . ?
C11 C12 1.382(5) . ?
C12 C13 1.368(6) . ?
C13 C14 1.367(6) . ?
C14 C15 1.380(6) . ?
C16 C17 1.536(6) . ?
C16 C19 1.537(8) . ?
C16 C18 1.544(6) . ?
C19 C20 1.366(10) . ?
C19 C24 1.395(8) . ?
C20 C21 1.405(9) . ?
C21 C22 1.348(9) . ?
C22 C23 1.361(10) . ?
C23 C24 1.455(9) . ?
C26 C32 1.505(4) . ?
C27 C28 1.410(4) . ?
C27 C32 1.418(4) . ?
C28 C29 1.392(4) . ?
C28 C33 1.539(4) . ?
C29 C30 1.389(5) . ?
C30 C31 1.389(4) . ?
C30 C42 1.535(4) . ?
C31 C32 1.386(4) . ?
C33 C36 1.532(5) . ?
C33 C35 1.535(5) . ?
C33 C34 1.539(5) . ?
C36 C37 1.376(5) . ?
C36 C41 1.380(5) . ?
C37 C38 1.373(6) . ?
C38 C39 1.358(7) . ?
C39 C40 1.373(7) . ?
C40 C41 1.399(6) . ?
C42 C45 1.534(5) . ?
C42 C43 1.536(5) . ?
C42 C44 1.540(5) . ?
C45 C46 1.376(5) . ?
C45 C50 1.385(5) . ?
C46 C47 1.395(5) . ?
C47 C48 1.369(6) . ?
C48 C49 1.358(6) . ?
C49 C50 1.374(6) . ?
C51 C52 1.468(7) . ?
C51 C53 1.486(8) . ?
C58 C63 1.377(6) . ?
C58 C59 1.383(6) . ?
C59 C60 1.379(6) . ?
C60 C61 1.365(6) . ?
C61 C62 1.380(6) . ?
C61 C64 1.534(6) . ?
C62 C63 1.377(6) . ?
O4 C68 1.431(5) . ?
O4 C65 1.436(5) . ?
C65 C66 1.428(6) . ?
C66 C67 1.484(9) . ?
C67 C68 1.485(7) . ?
O5 C72 1.405(5) . ?
O5 C69 1.416(6) . ?
C69 C70 1.439(8) . ?
C70 C71 1.481(8) . ?
C71 C72 1.457(7) . ?
C73 C78 1.409(4) . ?
C73 C74 1.417(4) . ?
C74 C75 1.388(4) . ?
C74 C79 1.534(5) . ?
C75 C76 1.393(5) . ?
C76 C77 1.387(4) . ?
C76 C88 1.540(4) . ?
C77 C78 1.395(4) . ?
C78 C97 1.505(4) . ?
C79 C81 1.538(5) . ?
C79 C82 1.538(5) . ?
C79 C80 1.543(5) . ?
C82 C83 1.380(5) . ?
C82 C87 1.386(5) . ?
C83 C84 1.392(5) . ?
C84 C85 1.366(7) . ?
C85 C86 1.359(7) . ?
C86 C87 1.391(6) . ?
C88 C91 1.535(5) . ?
C88 C90 1.538(5) . ?
C88 C89 1.546(5) . ?
C91 C96 1.380(5) . ?
C91 C92 1.390(5) . ?
C92 C93 1.391(5) . ?
C93 C94 1.377(6) . ?
C94 C95 1.366(6) . ?
C95 C96 1.391(6) . ?
C98 C104 1.510(5) . ?
C99 C104 1.402(5) . ?
C99 C100 1.411(5) . ?
C100 C101 1.395(5) . ?
C100 C105 1.544(5) . ?
C101 C102 1.390(5) . ?
C102 C103 1.390(5) . ?
C102 C114 1.544(5) . ?
C103 C104 1.387(5) . ?
C105 C107 1.515(6) . ?
C105 C108 1.527(6) . ?
C105 C106 1.545(5) . ?
C108 C113 1.330(7) . ?
C108 C109 1.376(7) . ?
C109 C110 1.395(9) . ?
C110 C111 1.317(12) . ?
C111 C112 1.333(12) . ?
C112 C113 1.410(8) . ?
C114 C117 1.535(5) . ?
C114 C115 1.537(5) . ?
C114 C116 1.538(5) . ?
C117 C118 1.382(5) . ?
C117 C122 1.392(5) . ?
C118 C119 1.386(5) . ?
C119 C120 1.367(6) . ?
C120 C121 1.359(7) . ?
C121 C122 1.374(6) . ?
C123 C125 1.485(6) . ?
C123 C124 1.488(12) . ?
C130 C135 1.388(6) . ?
C130 C131 1.394(5) . ?
C131 C132 1.383(5) . ?
C132 C133 1.371(5) . ?
C133 C134 1.375(6) . ?
C133 C136 1.506(6) . ?
C134 C135 1.386(6) . ?
O9 C140 1.26(2) . ?
O9 C1A 1.452(10) . ?
O9 C1D 1.454(12) . ?
O9 C137 1.635(16) . ?
C137 C138 1.29(2) . ?
C137 C139 1.99(3) . ?
C138 C139 1.35(2) . ?
C139 C140 1.61(3) . ?
C1A C1B 1.475(18) . ?
C1B C1C 1.632(19) . ?
C1C C1D 1.481(15) . ?
O10 C144 1.413(10) . ?
O10 C141 1.423(12) . ?
O10 C1H 1.486(13) . ?
O10 C1E 1.509(12) . ?
C141 C142 1.616(17) . ?
C142 C143 1.549(17) . ?
C143 C144 1.318(15) . ?
C1E C1F 1.636(19) . ?
C1F C1G 1.380(19) . ?
C1G C1H 1.492(19) . ?

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
O2 La1 O3 102.46(10) . . ?
O2 La1 O1 145.20(8) . . ?
O3 La1 O1 111.44(10) . . ?
O2 La1 O5 107.72(8) . . ?
O3 La1 O5 75.99(10) . . ?
O1 La1 O5 88.39(8) . . ?
O2 La1 O4 74.06(8) . . ?
O3 La1 O4 141.24(9) . . ?
O1 La1 O4 84.00(8) . . ?
O5 La1 O4 68.92(9) . . ?
O2 La1 N1 74.26(7) . . ?
O3 La1 N1 139.95(9) . . ?
O1 La1 N1 74.81(8) . . ?
O5 La1 N1 143.76(9) . . ?
O4 La1 N1 77.43(8) . . ?
O2 La1 N2 89.36(9) . . ?
O3 La1 N2 76.72(10) . . ?
O1 La1 N2 90.88(9) . . ?
O5 La1 N2 150.32(10) . . ?
O4 La1 N2 140.46(8) . . ?
N1 La1 N2 63.46(8) . . ?
O6 La2 O7 141.16(8) . . ?
O6 La2 O8 109.80(9) . . ?
O7 La2 O8 107.25(10) . . ?
O6 La2 O9 101.54(9) . . ?
O7 La2 O9 99.58(10) . . ?
O8 La2 O9 73.66(10) . . ?
O6 La2 O10 80.88(8) . . ?
O7 La2 O10 76.64(8) . . ?
O8 La2 O10 142.84(9) . . ?
O9 La2 O10 69.31(10) . . ?
O6 La2 N4 87.61(9) . . ?
O7 La2 N4 91.29(9) . . ?
O8 La2 N4 74.60(9) . . ?
O9 La2 N4 148.21(10) . . ?
O10 La2 N4 142.48(9) . . ?
O6 La2 N3 72.53(7) . . ?
O7 La2 N3 72.63(8) . . ?
O8 La2 N3 137.09(8) . . ?
O9 La2 N3 149.21(9) . . ?
O10 La2 N3 79.90(8) . . ?
N4 La2 N3 62.58(8) . . ?
C1 O1 La1 139.9(2) . . ?
C27 O2 La1 141.98(19) . . ?
C58 O3 La1 178.0(3) . . ?
C73 O6 La2 144.60(19) . . ?
C99 O7 La2 139.5(2) . . ?
C130 O8 La2 173.5(3) . . ?
C51 N1 C26 110.0(2) . . ?
C51 N1 C25 110.5(2) . . ?
C26 N1 C25 105.7(2) . . ?
C51 N1 La1 116.26(19) . . ?
C26 N1 La1 107.89(16) . . ?
C25 N1 La1 106.00(17) . . ?
C54 N2 C53 115.0(6) . . ?
C57 N2 C52 114.2(5) . . ?
C57 N2 C55 109.7(6) . . ?
C52 N2 C55 103.7(5) . . ?
C54 N2 C56 109.7(7) . . ?
C53 N2 C56 103.8(5) . . ?
C57 N2 La1 110.5(4) . . ?
C54 N2 La1 109.0(4) . . ?
C53 N2 La1 109.5(3) . . ?
C52 N2 La1 109.4(3) . . ?
C55 N2 La1 109.1(4) . . ?
C56 N2 La1 109.7(4) . . ?
C123 N3 C97 110.0(3) . . ?
C123 N3 C98 110.3(3) . . ?
C97 N3 C98 106.2(2) . . ?
C123 N3 La2 115.4(2) . . ?
C97 N3 La2 106.82(18) . . ?
C98 N3 La2 107.58(18) . . ?
C126 N4 C125 114.2(4) . . ?
C129 N4 C124 123.1(11) . . ?
C126 N4 C128 108.7(5) . . ?
C125 N4 C128 102.5(5) . . ?
C129 N4 C127 108.7(12) . . ?
C124 N4 C127 97.2(8) . . ?
C129 N4 La2 111.0(8) . . ?
C126 N4 La2 109.9(3) . . ?
C125 N4 La2 109.2(2) . . ?
C124 N4 La2 110.5(4) . . ?
C128 N4 La2 112.2(4) . . ?
C127 N4 La2 103.5(6) . . ?
O1 C1 C2 119.2(3) . . ?
O1 C1 C3 121.8(3) . . ?
C2 C1 C3 119.1(3) . . ?
C6 C2 C1 120.0(3) . . ?
C6 C2 C25 119.4(3) . . ?
C1 C2 C25 120.4(3) . . ?
C4 C3 C1 117.9(3) . . ?
C4 C3 C7 121.3(3) . . ?
C1 C3 C7 120.8(3) . . ?
C3 C4 C5 124.2(3) . . ?
C6 C5 C4 116.6(3) . . ?
C6 C5 C16 124.2(3) . . ?
C4 C5 C16 119.2(3) . . ?
C5 C6 C2 122.3(3) . . ?
C10 C7 C8 105.8(3) . . ?
C10 C7 C3 112.5(3) . . ?
C8 C7 C3 112.0(3) . . ?
C10 C7 C9 111.3(3) . . ?
C8 C7 C9 106.6(3) . . ?
C3 C7 C9 108.5(3) . . ?
C11 C10 C15 116.1(3) . . ?
C11 C10 C7 122.2(3) . . ?
C15 C10 C7 121.3(3) . . ?
C12 C11 C10 121.5(4) . . ?
C13 C12 C11 121.0(4) . . ?
C14 C13 C12 118.9(4) . . ?
C13 C14 C15 120.4(4) . . ?
C14 C15 C10 122.2(4) . . ?
C17 C16 C19 107.8(4) . . ?
C17 C16 C5 111.2(3) . . ?
C19 C16 C5 110.8(4) . . ?
C17 C16 C18 107.5(4) . . ?
C19 C16 C18 111.8(4) . . ?
C5 C16 C18 107.7(3) . . ?
C20 C19 C24 118.7(7) . . ?
C20 C19 C16 120.9(5) . . ?
C24 C19 C16 120.2(7) . . ?
C19 C20 C21 124.1(7) . . ?
C22 C21 C20 116.9(8) . . ?
C21 C22 C23 122.6(8) . . ?
C22 C23 C24 120.3(6) . . ?
C19 C24 C23 117.3(8) . . ?
N1 C25 C2 117.3(3) . . ?
N1 C26 C32 117.8(3) . . ?
O2 C27 C28 121.4(3) . . ?
O2 C27 C32 119.6(3) . . ?
C28 C27 C32 119.0(3) . . ?
C29 C28 C27 118.9(3) . . ?
C29 C28 C33 121.9(3) . . ?
C27 C28 C33 119.1(3) . . ?
C30 C29 C28 122.7(3) . . ?
C31 C30 C29 117.5(3) . . ?
C31 C30 C42 120.5(3) . . ?
C29 C30 C42 122.0(3) . . ?
C32 C31 C30 122.3(3) . . ?
C31 C32 C27 119.4(3) . . ?
C31 C32 C26 120.4(3) . . ?
C27 C32 C26 120.2(3) . . ?
C36 C33 C35 113.3(3) . . ?
C36 C33 C28 110.1(3) . . ?
C35 C33 C28 108.1(3) . . ?
C36 C33 C34 105.9(3) . . ?
C35 C33 C34 107.1(3) . . ?
C28 C33 C34 112.3(3) . . ?
C37 C36 C41 117.5(4) . . ?
C37 C36 C33 118.5(3) . . ?
C41 C36 C33 123.8(3) . . ?
C38 C37 C36 122.1(4) . . ?
C39 C38 C37 120.8(5) . . ?
C38 C39 C40 118.4(4) . . ?
C39 C40 C41 121.3(4) . . ?
C36 C41 C40 119.9(4) . . ?
C45 C42 C30 110.4(3) . . ?
C45 C42 C43 106.7(3) . . ?
C30 C42 C43 112.2(3) . . ?
C45 C42 C44 111.6(3) . . ?
C30 C42 C44 108.2(3) . . ?
C43 C42 C44 107.8(3) . . ?
C46 C45 C50 117.1(3) . . ?
C46 C45 C42 121.3(3) . . ?
C50 C45 C42 121.4(3) . . ?
C45 C46 C47 121.3(4) . . ?
C48 C47 C46 120.1(4) . . ?
C49 C48 C47 119.0(4) . . ?
C48 C49 C50 121.3(4) . . ?
C49 C50 C45 121.2(4) . . ?
C52 C51 N1 113.4(3) . . ?
N1 C51 C53 114.4(4) . . ?
C51 C52 N2 112.5(5) . . ?
C51 C53 N2 112.4(5) . . ?
O3 C58 C63 120.8(4) . . ?
O3 C58 C59 122.4(4) . . ?
C63 C58 C59 116.8(4) . . ?
C60 C59 C58 121.5(4) . . ?
C61 C60 C59 121.7(4) . . ?
C60 C61 C62 116.9(4) . . ?
C60 C61 C64 120.5(4) . . ?
C62 C61 C64 122.7(4) . . ?
C63 C62 C61 122.0(4) . . ?
C62 C63 C58 121.1(4) . . ?
C68 O4 C65 107.2(3) . . ?
C68 O4 La1 127.0(3) . . ?
C65 O4 La1 122.1(3) . . ?
C66 C65 O4 109.5(4) . . ?
C65 C66 C67 105.1(5) . . ?
C66 C67 C68 105.5(4) . . ?
O4 C68 C67 104.1(4) . . ?
C72 O5 C69 106.5(4) . . ?
C72 O5 La1 122.3(3) . . ?
C69 O5 La1 121.0(3) . . ?
O5 C69 C70 108.7(5) . . ?
C69 C70 C71 105.3(5) . . ?
C72 C71 C70 102.2(4) . . ?
O5 C72 C71 107.3(4) . . ?
O6 C73 C78 119.9(3) . . ?
O6 C73 C74 120.8(3) . . ?
C78 C73 C74 119.3(3) . . ?
C75 C74 C73 117.8(3) . . ?
C75 C74 C79 122.2(3) . . ?
C73 C74 C79 119.9(3) . . ?
C74 C75 C76 124.2(3) . . ?
C77 C76 C75 116.7(3) . . ?
C77 C76 C88 124.4(3) . . ?
C75 C76 C88 118.9(3) . . ?
C76 C77 C78 122.0(3) . . ?
C77 C78 C73 119.9(3) . . ?
C77 C78 C97 119.7(3) . . ?
C73 C78 C97 120.2(3) . . ?
C74 C79 C81 112.6(3) . . ?
C74 C79 C82 110.9(3) . . ?
C81 C79 C82 104.9(3) . . ?
C74 C79 C80 108.2(3) . . ?
C81 C79 C80 107.8(3) . . ?
C82 C79 C80 112.4(3) . . ?
C83 C82 C87 117.4(3) . . ?
C83 C82 C79 120.1(3) . . ?
C87 C82 C79 122.1(3) . . ?
C82 C83 C84 121.3(4) . . ?
C85 C84 C83 120.4(4) . . ?
C86 C85 C84 119.2(4) . . ?
C85 C86 C87 121.0(4) . . ?
C82 C87 C86 120.8(4) . . ?
C91 C88 C90 108.1(3) . . ?
C91 C88 C76 109.5(3) . . ?
C90 C88 C76 111.8(3) . . ?
C91 C88 C89 112.1(3) . . ?
C90 C88 C89 107.4(3) . . ?
C76 C88 C89 107.9(3) . . ?
C96 C91 C92 117.1(3) . . ?
C96 C91 C88 123.9(3) . . ?
C92 C91 C88 119.0(3) . . ?
C91 C92 C93 121.2(4) . . ?
C94 C93 C92 120.6(4) . . ?
C95 C94 C93 118.7(4) . . ?
C94 C95 C96 120.7(4) . . ?
C91 C96 C95 121.6(4) . . ?
N3 C97 C78 118.1(3) . . ?
N3 C98 C104 116.4(3) . . ?
O7 C99 C104 119.4(3) . . ?
O7 C99 C100 120.9(3) . . ?
C104 C99 C100 119.7(3) . . ?
C101 C100 C99 117.8(3) . . ?
C101 C100 C105 122.6(3) . . ?
C99 C100 C105 119.6(3) . . ?
C102 C101 C100 123.4(3) . . ?
C103 C102 C101 116.8(3) . . ?
C103 C102 C114 120.0(3) . . ?
C101 C102 C114 123.2(3) . . ?
C104 C103 C102 122.3(3) . . ?
C103 C104 C99 119.5(3) . . ?
C103 C104 C98 121.2(3) . . ?
C99 C104 C98 119.2(3) . . ?
C107 C105 C108 112.1(4) . . ?
C107 C105 C100 109.8(3) . . ?
C108 C105 C100 109.1(4) . . ?
C107 C105 C106 107.6(4) . . ?
C108 C105 C106 107.0(3) . . ?
C100 C105 C106 111.3(3) . . ?
C113 C108 C109 116.0(5) . . ?
C113 C108 C105 119.6(5) . . ?
C109 C108 C105 124.4(5) . . ?
C108 C109 C110 121.1(7) . . ?
C111 C110 C109 120.5(7) . . ?
C110 C111 C112 120.5(7) . . ?
C111 C112 C113 118.6(8) . . ?
C108 C113 C112 123.1(6) . . ?
C117 C114 C115 107.6(3) . . ?
C117 C114 C116 111.0(3) . . ?
C115 C114 C116 107.9(3) . . ?
C117 C114 C102 109.7(3) . . ?
C115 C114 C102 112.0(3) . . ?
C116 C114 C102 108.5(3) . . ?
C118 C117 C122 116.6(4) . . ?
C118 C117 C114 121.7(3) . . ?
C122 C117 C114 121.6(3) . . ?
C117 C118 C119 121.7(4) . . ?
C120 C119 C118 120.1(4) . . ?
C121 C120 C119 119.2(4) . . ?
C120 C121 C122 121.1(4) . . ?
C121 C122 C117 121.3(4) . . ?
C125 C123 N3 114.3(3) . . ?
N3 C123 C124 114.3(5) . . ?
C123 C124 N4 109.7(7) . . ?
C123 C125 N4 111.7(4) . . ?
O8 C130 C135 121.8(4) . . ?
O8 C130 C131 122.0(4) . . ?
C135 C130 C131 116.2(4) . . ?
C132 C131 C130 121.8(4) . . ?
C133 C132 C131 122.0(4) . . ?
C132 C133 C134 116.4(4) . . ?
C132 C133 C136 122.0(4) . . ?
C134 C133 C136 121.5(4) . . ?
C133 C134 C135 122.7(4) . . ?
C134 C135 C130 120.9(4) . . ?
C1A O9 C1D 110.8(6) . . ?
C140 O9 C137 97.4(12) . . ?
C140 O9 La2 133.8(10) . . ?
C1A O9 La2 124.5(4) . . ?
C1D O9 La2 124.3(5) . . ?
C137 O9 La2 124.3(6) . . ?
C138 C137 O9 110.6(14) . . ?
C138 C137 C139 42.1(11) . . ?
O9 C137 C139 79.7(9) . . ?
C137 C138 C139 98.0(16) . . ?
C138 C139 C140 102.1(16) . . ?
C138 C139 C137 39.8(11) . . ?
C140 C139 C137 73.9(12) . . ?
O9 C140 C139 108.7(17) . . ?
O9 C1A C1B 103.0(9) . . ?
C1A C1B C1C 106.8(11) . . ?
C1D C1C C1B 101.2(9) . . ?
O9 C1D C1C 109.3(8) . . ?
C144 O10 C141 101.3(7) . . ?
C1H O10 C1E 116.0(7) . . ?
C144 O10 La2 136.8(5) . . ?
C141 O10 La2 121.6(5) . . ?
C1H O10 La2 121.5(5) . . ?
C1E O10 La2 122.5(5) . . ?
O10 C141 C142 100.9(8) . . ?
C143 C142 C141 101.9(9) . . ?
C144 C143 C142 102.5(11) . . ?
C143 C144 O10 116.3(10) . . ?
O10 C1E C1F 93.8(9) . . ?
C1G C1F C1E 110.7(13) . . ?
C1F C1G C1H 105.8(13) . . ?
O10 C1H C1G 102.1(9) . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 O1 C1 C2 -40.5(5) . . . . ?
La1 O1 C1 C3 138.9(3) . . . . ?
O1 C1 C2 C6 179.3(3) . . . . ?
C3 C1 C2 C6 -0.1(5) . . . . ?
O1 C1 C2 C25 -6.4(4) . . . . ?
C3 C1 C2 C25 174.2(3) . . . . ?
O1 C1 C3 C4 -179.9(3) . . . . ?
C2 C1 C3 C4 -0.6(5) . . . . ?
O1 C1 C3 C7 -0.4(5) . . . . ?
C2 C1 C3 C7 179.0(3) . . . . ?
C1 C3 C4 C5 0.4(5) . . . . ?
C7 C3 C4 C5 -179.2(3) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C3 C4 C5 C16 179.0(4) . . . . ?
C4 C5 C6 C2 -1.2(5) . . . . ?
C16 C5 C6 C2 -179.6(3) . . . . ?
C1 C2 C6 C5 1.0(5) . . . . ?
C25 C2 C6 C5 -173.3(3) . . . . ?
C4 C3 C7 C10 -117.3(4) . . . . ?
C1 C3 C7 C10 63.2(4) . . . . ?
C4 C3 C7 C8 1.8(5) . . . . ?
C1 C3 C7 C8 -177.8(3) . . . . ?
C4 C3 C7 C9 119.2(4) . . . . ?
C1 C3 C7 C9 -60.4(4) . . . . ?
C8 C7 C10 C11 -98.8(4) . . . . ?
C3 C7 C10 C11 23.8(5) . . . . ?
C9 C7 C10 C11 145.8(4) . . . . ?
C8 C7 C10 C15 74.3(4) . . . . ?
C3 C7 C10 C15 -163.1(3) . . . . ?
C9 C7 C10 C15 -41.1(5) . . . . ?
C15 C10 C11 C12 0.3(6) . . . . ?
C7 C10 C11 C12 173.8(4) . . . . ?
C10 C11 C12 C13 -0.6(7) . . . . ?
C11 C12 C13 C14 0.8(7) . . . . ?
C12 C13 C14 C15 -0.7(7) . . . . ?
C13 C14 C15 C10 0.5(7) . . . . ?
C11 C10 C15 C14 -0.3(6) . . . . ?
C7 C10 C15 C14 -173.9(4) . . . . ?
C6 C5 C16 C17 -9.0(6) . . . . ?
C4 C5 C16 C17 172.6(4) . . . . ?
C6 C5 C16 C19 110.8(4) . . . . ?
C4 C5 C16 C19 -67.6(5) . . . . ?
C6 C5 C16 C18 -126.6(4) . . . . ?
C4 C5 C16 C18 55.0(5) . . . . ?
C17 C16 C19 C20 94.6(6) . . . . ?
C5 C16 C19 C20 -27.3(7) . . . . ?
C18 C16 C19 C20 -147.4(5) . . . . ?
C17 C16 C19 C24 -80.0(6) . . . . ?
C5 C16 C19 C24 158.2(5) . . . . ?
C18 C16 C19 C24 38.0(7) . . . . ?
C24 C19 C20 C21 -0.8(10) . . . . ?
C16 C19 C20 C21 -175.4(5) . . . . ?
C19 C20 C21 C22 0.4(10) . . . . ?
C20 C21 C22 C23 -0.7(11) . . . . ?
C21 C22 C23 C24 1.3(12) . . . . ?
C20 C19 C24 C23 1.4(9) . . . . ?
C16 C19 C24 C23 176.0(5) . . . . ?
C22 C23 C24 C19 -1.7(10) . . . . ?
C51 N1 C25 C2 57.4(3) . . . . ?
C26 N1 C25 C2 176.3(2) . . . . ?
La1 N1 C25 C2 -69.4(3) . . . . ?
C6 C2 C25 N1 -117.9(3) . . . . ?
C1 C2 C25 N1 67.8(4) . . . . ?
C51 N1 C26 C32 -61.4(3) . . . . ?
C25 N1 C26 C32 179.4(3) . . . . ?
La1 N1 C26 C32 66.3(3) . . . . ?
La1 O2 C27 C28 -141.9(3) . . . . ?
La1 O2 C27 C32 38.0(5) . . . . ?
O2 C27 C28 C29 174.7(3) . . . . ?
C32 C27 C28 C29 -5.1(4) . . . . ?
O2 C27 C28 C33 -3.1(5) . . . . ?
C32 C27 C28 C33 177.0(3) . . . . ?
C27 C28 C29 C30 1.3(5) . . . . ?
C33 C28 C29 C30 179.0(3) . . . . ?
C28 C29 C30 C31 2.5(5) . . . . ?
C28 C29 C30 C42 -177.2(3) . . . . ?
C29 C30 C31 C32 -2.3(5) . . . . ?
C42 C30 C31 C32 177.4(3) . . . . ?
C30 C31 C32 C27 -1.6(5) . . . . ?
C30 C31 C32 C26 175.3(3) . . . . ?
O2 C27 C32 C31 -174.5(3) . . . . ?
C28 C27 C32 C31 5.3(4) . . . . ?
O2 C27 C32 C26 8.5(4) . . . . ?
C28 C27 C32 C26 -171.6(3) . . . . ?
N1 C26 C32 C31 117.7(3) . . . . ?
N1 C26 C32 C27 -65.4(4) . . . . ?
C29 C28 C33 C36 127.2(3) . . . . ?
C27 C28 C33 C36 -55.0(4) . . . . ?
C29 C28 C33 C35 -108.5(4) . . . . ?
C27 C28 C33 C35 69.2(4) . . . . ?
C29 C28 C33 C34 9.4(5) . . . . ?
C27 C28 C33 C34 -172.8(3) . . . . ?
C35 C33 C36 C37 -170.7(3) . . . . ?
C28 C33 C36 C37 -49.5(4) . . . . ?
C34 C33 C36 C37 72.2(4) . . . . ?
C35 C33 C36 C41 14.3(5) . . . . ?
C28 C33 C36 C41 135.5(3) . . . . ?
C34 C33 C36 C41 -102.9(4) . . . . ?
C41 C36 C37 C38 -1.2(6) . . . . ?
C33 C36 C37 C38 -176.6(4) . . . . ?
C36 C37 C38 C39 0.6(7) . . . . ?
C37 C38 C39 C40 0.6(7) . . . . ?
C38 C39 C40 C41 -1.1(7) . . . . ?
C37 C36 C41 C40 0.7(6) . . . . ?
C33 C36 C41 C40 175.8(3) . . . . ?
C39 C40 C41 C36 0.4(6) . . . . ?
C31 C30 C42 C45 -58.5(4) . . . . ?
C29 C30 C42 C45 121.2(3) . . . . ?
C31 C30 C42 C43 -177.3(3) . . . . ?
C29 C30 C42 C43 2.3(4) . . . . ?
C31 C30 C42 C44 63.9(4) . . . . ?
C29 C30 C42 C44 -116.4(4) . . . . ?
C30 C42 C45 C46 -32.5(5) . . . . ?
C43 C42 C45 C46 89.7(4) . . . . ?
C44 C42 C45 C46 -152.8(3) . . . . ?
C30 C42 C45 C50 152.5(4) . . . . ?
C43 C42 C45 C50 -85.3(4) . . . . ?
C44 C42 C45 C50 32.1(5) . . . . ?
C50 C45 C46 C47 0.7(6) . . . . ?
C42 C45 C46 C47 -174.5(3) . . . . ?
C45 C46 C47 C48 -0.9(6) . . . . ?
C46 C47 C48 C49 1.0(7) . . . . ?
C47 C48 C49 C50 -0.8(8) . . . . ?
C48 C49 C50 C45 0.7(8) . . . . ?
C46 C45 C50 C49 -0.6(7) . . . . ?
C42 C45 C50 C49 174.7(4) . . . . ?
C26 N1 C51 C52 93.0(4) . . . . ?
C25 N1 C51 C52 -150.7(4) . . . . ?
La1 N1 C51 C52 -29.9(4) . . . . ?
C26 N1 C51 C53 148.0(4) . . . . ?
C25 N1 C51 C53 -95.8(5) . . . . ?
La1 N1 C51 C53 25.0(5) . . . . ?
N1 C51 C52 N2 56.4(6) . . . . ?
C57 N2 C52 C51 72.1(7) . . . . ?
C55 N2 C52 C51 -168.6(6) . . . . ?
La1 N2 C52 C51 -52.3(5) . . . . ?
N1 C51 C53 N2 -53.6(6) . . . . ?
C54 N2 C53 C51 -70.2(7) . . . . ?
C56 N2 C53 C51 169.9(6) . . . . ?
La1 N2 C53 C51 52.9(6) . . . . ?
O3 C58 C59 C60 -178.7(4) . . . . ?
C63 C58 C59 C60 3.3(7) . . . . ?
C58 C59 C60 C61 -1.9(7) . . . . ?
C59 C60 C61 C62 -0.7(8) . . . . ?
C59 C60 C61 C64 -180.0(5) . . . . ?
C60 C61 C62 C63 1.7(9) . . . . ?
C64 C61 C62 C63 -179.0(6) . . . . ?
C61 C62 C63 C58 -0.2(9) . . . . ?
O3 C58 C63 C62 179.6(5) . . . . ?
C59 C58 C63 C62 -2.3(7) . . . . ?
C68 O4 C65 C66 14.5(6) . . . . ?
La1 O4 C65 C66 -145.3(4) . . . . ?
O4 C65 C66 C67 4.3(7) . . . . ?
C65 C66 C67 C68 -20.7(7) . . . . ?
C65 O4 C68 C67 -26.9(6) . . . . ?
La1 O4 C68 C67 131.7(4) . . . . ?
C66 C67 C68 O4 29.4(7) . . . . ?
C72 O5 C69 C70 -8.2(8) . . . . ?
La1 O5 C69 C70 -154.2(5) . . . . ?
O5 C69 C70 C71 -11.8(9) . . . . ?
C69 C70 C71 C72 26.2(8) . . . . ?
C69 O5 C72 C71 25.6(7) . . . . ?
La1 O5 C72 C71 171.0(4) . . . . ?
C70 C71 C72 O5 -32.1(7) . . . . ?
La2 O6 C73 C78 36.7(5) . . . . ?
La2 O6 C73 C74 -143.3(3) . . . . ?
O6 C73 C74 C75 179.3(3) . . . . ?
C78 C73 C74 C75 -0.8(5) . . . . ?
O6 C73 C74 C79 2.7(5) . . . . ?
C78 C73 C74 C79 -177.3(3) . . . . ?
C73 C74 C75 C76 0.5(5) . . . . ?
C79 C74 C75 C76 177.0(3) . . . . ?
C74 C75 C76 C77 -0.7(5) . . . . ?
C74 C75 C76 C88 177.6(3) . . . . ?
C75 C76 C77 C78 1.1(5) . . . . ?
C88 C76 C77 C78 -177.0(3) . . . . ?
C76 C77 C78 C73 -1.4(5) . . . . ?
C76 C77 C78 C97 173.7(3) . . . . ?
O6 C73 C78 C77 -178.8(3) . . . . ?
C74 C73 C78 C77 1.2(5) . . . . ?
O6 C73 C78 C97 6.1(4) . . . . ?
C74 C73 C78 C97 -173.9(3) . . . . ?
C75 C74 C79 C81 9.3(4) . . . . ?
C73 C74 C79 C81 -174.3(3) . . . . ?
C75 C74 C79 C82 126.4(3) . . . . ?
C73 C74 C79 C82 -57.2(4) . . . . ?
C75 C74 C79 C80 -109.8(4) . . . . ?
C73 C74 C79 C80 66.6(4) . . . . ?
C74 C79 C82 C83 -43.4(4) . . . . ?
C81 C79 C82 C83 78.5(4) . . . . ?
C80 C79 C82 C83 -164.6(3) . . . . ?
C74 C79 C82 C87 144.3(3) . . . . ?
C81 C79 C82 C87 -93.8(4) . . . . ?
C80 C79 C82 C87 23.0(4) . . . . ?
C87 C82 C83 C84 -0.5(5) . . . . ?
C79 C82 C83 C84 -173.1(3) . . . . ?
C82 C83 C84 C85 0.8(6) . . . . ?
C83 C84 C85 C86 -0.1(7) . . . . ?
C84 C85 C86 C87 -1.0(7) . . . . ?
C83 C82 C87 C86 -0.6(5) . . . . ?
C79 C82 C87 C86 172.0(3) . . . . ?
C85 C86 C87 C82 1.3(6) . . . . ?
C77 C76 C88 C91 -124.2(3) . . . . ?
C75 C76 C88 C91 57.7(4) . . . . ?
C77 C76 C88 C90 -4.4(5) . . . . ?
C75 C76 C88 C90 177.5(3) . . . . ?
C77 C76 C88 C89 113.5(4) . . . . ?
C75 C76 C88 C89 -64.6(4) . . . . ?
C90 C88 C91 C96 113.4(4) . . . . ?
C76 C88 C91 C96 -124.6(4) . . . . ?
C89 C88 C91 C96 -4.8(5) . . . . ?
C90 C88 C91 C92 -66.1(4) . . . . ?
C76 C88 C91 C92 56.0(4) . . . . ?
C89 C88 C91 C92 175.8(3) . . . . ?
C96 C91 C92 C93 -1.6(6) . . . . ?
C88 C91 C92 C93 177.9(4) . . . . ?
C91 C92 C93 C94 1.1(6) . . . . ?
C92 C93 C94 C95 0.3(6) . . . . ?
C93 C94 C95 C96 -1.3(6) . . . . ?
C92 C91 C96 C95 0.7(5) . . . . ?
C88 C91 C96 C95 -178.8(3) . . . . ?
C94 C95 C96 C91 0.7(6) . . . . ?
C123 N3 C97 C78 -57.9(4) . . . . ?
C98 N3 C97 C78 -177.3(3) . . . . ?
La2 N3 C97 C78 68.1(3) . . . . ?
C77 C78 C97 N3 121.4(3) . . . . ?
C73 C78 C97 N3 -63.4(4) . . . . ?
C123 N3 C98 C104 60.6(4) . . . . ?
C97 N3 C98 C104 179.8(3) . . . . ?
La2 N3 C98 C104 -66.1(3) . . . . ?
La2 O7 C99 C104 -50.6(5) . . . . ?
La2 O7 C99 C100 128.1(3) . . . . ?
O7 C99 C100 C101 -171.7(3) . . . . ?
C104 C99 C100 C101 7.0(5) . . . . ?
O7 C99 C100 C105 6.3(5) . . . . ?
C104 C99 C100 C105 -174.9(3) . . . . ?
C99 C100 C101 C102 -3.7(5) . . . . ?
C105 C100 C101 C102 178.3(3) . . . . ?
C100 C101 C102 C103 -1.9(5) . . . . ?
C100 C101 C102 C114 177.5(3) . . . . ?
C101 C102 C103 C104 4.2(5) . . . . ?
C114 C102 C103 C104 -175.1(3) . . . . ?
C102 C103 C104 C99 -0.9(5) . . . . ?
C102 C103 C104 C98 179.7(3) . . . . ?
O7 C99 C104 C103 173.9(3) . . . . ?
C100 C99 C104 C103 -4.9(5) . . . . ?
O7 C99 C104 C98 -6.8(5) . . . . ?
C100 C99 C104 C98 174.5(3) . . . . ?
N3 C98 C104 C103 -112.4(3) . . . . ?
N3 C98 C104 C99 68.2(4) . . . . ?
C101 C100 C105 C107 108.6(4) . . . . ?
C99 C100 C105 C107 -69.4(4) . . . . ?
C101 C100 C105 C108 -128.3(4) . . . . ?
C99 C100 C105 C108 53.8(4) . . . . ?
C101 C100 C105 C106 -10.4(5) . . . . ?
C99 C100 C105 C106 171.6(4) . . . . ?
C107 C105 C108 C113 179.6(5) . . . . ?
C100 C105 C108 C113 57.8(6) . . . . ?
C106 C105 C108 C113 -62.7(6) . . . . ?
C107 C105 C108 C109 -2.6(6) . . . . ?
C100 C105 C108 C109 -124.4(5) . . . . ?
C106 C105 C108 C109 115.1(5) . . . . ?
C113 C108 C109 C110 -0.7(8) . . . . ?
C105 C108 C109 C110 -178.5(5) . . . . ?
C108 C109 C110 C111 3.6(10) . . . . ?
C109 C110 C111 C112 -5.0(14) . . . . ?
C110 C111 C112 C113 3.4(15) . . . . ?
C109 C108 C113 C112 -0.9(10) . . . . ?
C105 C108 C113 C112 177.1(6) . . . . ?
C111 C112 C113 C108 -0.5(13) . . . . ?
C103 C102 C114 C117 53.5(4) . . . . ?
C101 C102 C114 C117 -125.8(3) . . . . ?
C103 C102 C114 C115 172.9(3) . . . . ?
C101 C102 C114 C115 -6.4(5) . . . . ?
C103 C102 C114 C116 -68.0(4) . . . . ?
C101 C102 C114 C116 112.7(4) . . . . ?
C115 C114 C117 C118 -92.3(4) . . . . ?
C116 C114 C117 C118 149.7(3) . . . . ?
C102 C114 C117 C118 29.8(4) . . . . ?
C115 C114 C117 C122 85.1(4) . . . . ?
C116 C114 C117 C122 -32.9(5) . . . . ?
C102 C114 C117 C122 -152.8(3) . . . . ?
C122 C117 C118 C119 1.5(6) . . . . ?
C114 C117 C118 C119 179.0(4) . . . . ?
C117 C118 C119 C120 -0.8(6) . . . . ?
C118 C119 C120 C121 -0.6(7) . . . . ?
C119 C120 C121 C122 1.4(7) . . . . ?
C120 C121 C122 C117 -0.7(7) . . . . ?
C118 C117 C122 C121 -0.7(6) . . . . ?
C114 C117 C122 C121 -178.3(4) . . . . ?
C97 N3 C123 C125 94.6(4) . . . . ?
C98 N3 C123 C125 -148.6(4) . . . . ?
La2 N3 C123 C125 -26.4(4) . . . . ?
C97 N3 C123 C124 152.9(5) . . . . ?
C98 N3 C123 C124 -90.3(6) . . . . ?
La2 N3 C123 C124 32.0(6) . . . . ?
N3 C123 C124 N4 -58.5(8) . . . . ?
C129 N4 C124 C123 -80.5(13) . . . . ?
C127 N4 C124 C123 161.5(8) . . . . ?
La2 N4 C124 C123 54.1(7) . . . . ?
N3 C123 C125 N4 56.7(5) . . . . ?
C126 N4 C125 C123 67.5(5) . . . . ?
C128 N4 C125 C123 -175.1(5) . . . . ?
La2 N4 C125 C123 -56.0(4) . . . . ?
O8 C130 C131 C132 179.5(3) . . . . ?
C135 C130 C131 C132 -0.1(6) . . . . ?
C130 C131 C132 C133 -0.9(6) . . . . ?
C131 C132 C133 C134 1.2(6) . . . . ?
C131 C132 C133 C136 -178.3(4) . . . . ?
C132 C133 C134 C135 -0.5(7) . . . . ?
C136 C133 C134 C135 179.0(4) . . . . ?
C133 C134 C135 C130 -0.6(7) . . . . ?
O8 C130 C135 C134 -178.8(4) . . . . ?
C131 C130 C135 C134 0.9(6) . . . . ?
C140 O9 C137 C138 -24.4(19) . . . . ?
La2 O9 C137 C138 134.4(13) . . . . ?
C140 O9 C137 C139 4.8(13) . . . . ?
La2 O9 C137 C139 163.5(6) . . . . ?
O9 C137 C138 C139 46(2) . . . . ?
C137 C138 C139 C140 -46(2) . . . . ?
C137 O9 C140 C139 -6.1(17) . . . . ?
La2 O9 C140 C139 -161.6(8) . . . . ?
C138 C139 C140 O9 34(2) . . . . ?
C137 C139 C140 O9 5.2(14) . . . . ?
C1D O9 C1A C1B -29.1(11) . . . . ?
La2 O9 C1A C1B 144.2(8) . . . . ?
O9 C1A C1B C1C 28.5(12) . . . . ?
C1A C1B C1C C1D -18.6(13) . . . . ?
C1A O9 C1D C1C 17.6(10) . . . . ?
La2 O9 C1D C1C -155.8(5) . . . . ?
C1B C1C C1D O9 1.0(10) . . . . ?
C144 O10 C141 C142 38.5(10) . . . . ?
La2 O10 C141 C142 -146.3(6) . . . . ?
O10 C141 C142 C143 -28.3(12) . . . . ?
C141 C142 C143 C144 5.8(13) . . . . ?
C142 C143 C144 O10 20.7(14) . . . . ?
C141 O10 C144 C143 -41.2(12) . . . . ?
La2 O10 C144 C143 144.7(9) . . . . ?
C1H O10 C1E C1F -4.7(11) . . . . ?
La2 O10 C1E C1F 178.7(7) . . . . ?
O10 C1E C1F C1G 24.9(15) . . . . ?
C1E C1F C1G C1H -36.1(18) . . . . ?
C1E O10 C1H C1G -14.3(13) . . . . ?
La2 O10 C1H C1G 162.3(8) . . . . ?
C1F C1G C1H O10 30.1(16) . . . . ?

_refine_diff_density_max         0.962
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.072

