# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_sx974_auto
_database_code_depnum_ccdc_archive 'CCDC 2384447'
loop_
_audit_author_name
_audit_author_address
'Inigo J Vitorica-Yrezabal'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2024-09-27 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-05-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9.818 H5.455 Ce0.364 O2.182'
_chemical_formula_sum            'C9.82 H5.45 Ce0.36 O2.18'
_chemical_formula_weight         209.33
_chemical_melting_point          ?
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'
Ce Ce -0.2486 2.6331 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   12.1955(7)
_cell_length_b                   27.6141(12)
_cell_length_c                   7.7042(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.382(4)
_cell_angle_gamma                90
_cell_volume                     2590.0(2)
_cell_formula_units_Z            11
_cell_measurement_reflns_used    1546
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      21.0700
_cell_measurement_theta_min      3.1220
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.738
_exptl_absorpt_coefficient_mu    1.796
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_unetI/netI     0.1726
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10581
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.951
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00 -65.50   0.75    5.00    --  -14.81-178.00 120.00   34
  2  ω    -91.00 -64.75   0.75    5.00    --  -14.81-178.00-150.00   35
  3  ω    -91.00 -64.75   0.75    5.00    --  -14.81-178.00  90.00   35
  4  ω    -87.00  57.00   0.75    5.00    --  -14.81   0.00  60.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0167787000
_diffrn_orient_matrix_UB_12      0.0204673000
_diffrn_orient_matrix_UB_13      0.0504153000
_diffrn_orient_matrix_UB_21      0.0293133000
_diffrn_orient_matrix_UB_22      0.0088806000
_diffrn_orient_matrix_UB_23      -0.0702185000
_diffrn_orient_matrix_UB_31      -0.0474696000
_diffrn_orient_matrix_UB_32      0.0127287000
_diffrn_orient_matrix_UB_33      -0.0321380000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2524
_reflns_number_total             5004
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         2.407
_refine_diff_density_min         -1.876
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5004
_refine_ls_number_restraints     336
_refine_ls_R_factor_all          0.1586
_refine_ls_R_factor_gt           0.0745
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1610
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C20(H20), C6(H6), C23(H23), C21(H21), C17(H17), C13(H13), C3(H3),
 C11(H11), C25(H25), C7(H7), C27(H27), C10(H10), C14(H14), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Ce1 Ce 0.41228(5) 0.24921(2) 0.46389(7) 0.02061(19) Uani 1 1 d . . . . .
C18 C 0.7209(8) 0.3271(4) -0.1379(13) 0.025(2) Uani 1 1 d . . . . .
H18 H 0.750682 0.308713 -0.228251 0.031 Uiso 1 1 calc R U . . .
C16 C 0.6373(8) 0.3296(4) 0.1368(13) 0.023(2) Uani 1 1 d . . . . .
C20 C 0.6747(8) 0.4035(4) -0.0130(13) 0.032(3) Uani 1 1 d . . . . .
H20 H 0.672520 0.437841 -0.018310 0.038 Uiso 1 1 calc R U . . .
C2 C 0.1390(8) 0.1729(4) 0.7174(13) 0.029(2) Uani 1 1 d . . . . .
C26 C 0.7515(8) 0.4678(4) -0.5191(13) 0.026(2) Uani 1 1 d . . . . .
O2 O 0.2173(5) 0.2168(3) 0.4843(9) 0.0319(17) Uani 1 1 d . . . . .
C1 C 0.2317(9) 0.2010(4) 0.6373(14) 0.027(2) Uani 1 1 d . . . . .
C19 C 0.7164(8) 0.3778(4) -0.1509(13) 0.026(2) Uani 1 1 d . . . . .
C6 C -0.0326(9) 0.1309(4) 0.6927(14) 0.037(3) Uani 1 1 d . . . . .
H6 H -0.092390 0.118405 0.621711 0.045 Uiso 1 1 calc R U . . .
C23 C 0.8423(8) 0.3811(4) -0.3909(13) 0.029(3) Uani 1 1 d . . . . .
H23 H 0.874931 0.352199 -0.345292 0.035 Uiso 1 1 calc R U . . .
C24 C 0.8810(9) 0.4021(4) -0.5423(13) 0.031(3) Uani 1 1 d . . . . .
C21 C 0.6368(8) 0.3805(4) 0.1305(13) 0.024(2) Uani 1 1 d . . . . .
H21 H 0.610696 0.398742 0.224046 0.029 Uiso 1 1 calc R U . . .
C5 C -0.0274(8) 0.1229(4) 0.8724(14) 0.029(2) Uani 1 1 d . . . . .
C17 C 0.6824(8) 0.3035(4) 0.0054(12) 0.026(2) Uani 1 1 d . . . . .
H17 H 0.687014 0.269233 0.013435 0.031 Uiso 1 1 calc R U . . .
C12 C 0.2954(8) 0.0148(4) 0.0854(14) 0.030(3) Uani 1 1 d . . . . .
C9 C 0.3649(8) 0.1050(4) 0.2079(13) 0.027(2) Uani 1 1 d . . . . .
C13 C 0.3284(9) 0.0499(4) -0.0290(14) 0.033(3) Uani 1 1 d . . . . .
H13 H 0.327054 0.043261 -0.150083 0.040 Uiso 1 1 calc R U . . .
C3 C 0.1467(9) 0.1647(4) 0.8945(14) 0.033(3) Uani 1 1 d . . . . .
H3 H 0.208516 0.175930 0.963852 0.040 Uiso 1 1 calc R U . . .
C11 C 0.2986(10) 0.0248(4) 0.2601(14) 0.043(3) Uani 1 1 d . . . . .
H11 H 0.275333 0.001031 0.339080 0.052 Uiso 1 1 calc R U . . .
C25 C 0.8353(8) 0.4453(4) -0.6031(13) 0.029(3) Uani 1 1 d . . . . .
H25 H 0.861859 0.459788 -0.704243 0.034 Uiso 1 1 calc R U . . .
C7 C 0.0495(9) 0.1570(4) 0.6185(14) 0.034(3) Uani 1 1 d . . . . .
H7 H 0.043559 0.163935 0.497569 0.040 Uiso 1 1 calc R U . . .
C27 C 0.7106(8) 0.4452(4) -0.3724(13) 0.027(2) Uani 1 1 d . . . . .
H27 H 0.650940 0.459432 -0.316942 0.032 Uiso 1 1 calc R U . . .
C10 C 0.3356(9) 0.0697(4) 0.3225(14) 0.038(3) Uani 1 1 d . . . . .
H10 H 0.340671 0.075850 0.443958 0.045 Uiso 1 1 calc R U . . .
C14 C 0.3633(9) 0.0945(4) 0.0336(14) 0.033(3) Uani 1 1 d . . . . .
H14 H 0.386556 0.118377 -0.045245 0.040 Uiso 1 1 calc R U . . .
C4 C 0.0629(9) 0.1397(4) 0.9696(14) 0.036(3) Uani 1 1 d . . . . .
H4 H 0.067949 0.134132 1.091509 0.043 Uiso 1 1 calc R U . . .
C22 C 0.7567(8) 0.4025(4) -0.3081(13) 0.026(2) Uani 1 1 d . . . . .
O5 O 0.5393(5) 0.2605(3) 0.2198(8) 0.0279(17) Uani 1 1 d . . . . .
O3 O 0.4240(5) 0.1591(2) 0.4347(8) 0.0259(15) Uani 1 1 d . . . . .
O6 O 0.5543(6) 0.3201(3) 0.4140(9) 0.0350(19) Uani 1 1 d . . . . .
O1 O 0.3186(6) 0.2092(2) 0.7286(8) 0.0283(17) Uani 1 1 d . . . . .
O4 O 0.3764(5) 0.1915(3) 0.1788(8) 0.0270(16) Uani 1 1 d . . . . .
C8 C 0.3905(8) 0.1548(4) 0.2797(13) 0.0217(19) Uani 1 1 d . . . . .
C15 C 0.5773(8) 0.3027(4) 0.2690(14) 0.026(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O2 2.554(7) . ?
Ce1 C1 2.959(11) . ?
Ce1 O5 2.449(7) 4_566 ?
Ce1 O5 2.525(6) . ?
Ce1 O3 2.504(7) . ?
Ce1 O6 2.656(7) . ?
Ce1 O1 2.638(7) . ?
Ce1 O1 2.380(7) 4_565 ?
Ce1 O4 2.728(7) . ?
Ce1 O4 2.388(7) 4_566 ?
Ce1 C8 2.973(11) . ?
Ce1 C15 2.973(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.405(13) . ?
C18 C17 1.388(13) . ?
C16 C21 1.404(13) . ?
C16 C17 1.383(13) . ?
C16 C15 1.488(13) . ?
C20 H20 0.9500 . ?
C20 C19 1.398(13) . ?
C20 C21 1.379(13) . ?
C2 C1 1.531(14) . ?
C2 C3 1.381(13) . ?
C2 C7 1.366(13) . ?
C26 C12 1.497(14) 2_654 ?
C26 C25 1.388(13) . ?
C26 C27 1.407(13) . ?
O2 C1 1.260(11) . ?
C1 O1 1.257(11) . ?
C19 C22 1.499(13) . ?
C6 H6 0.9500 . ?
C6 C5 1.400(13) . ?
C6 C7 1.384(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.408(13) . ?
C23 C22 1.388(13) . ?
C24 C5 1.497(13) 4_664 ?
C24 C25 1.387(14) . ?
C21 H21 0.9500 . ?
C5 C4 1.376(13) . ?
C17 H17 0.9500 . ?
C12 C13 1.384(14) . ?
C12 C11 1.373(13) . ?
C9 C10 1.376(14) . ?
C9 C14 1.372(13) . ?
C9 C8 1.509(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(14) . ?
C11 H11 0.9500 . ?
C11 C10 1.393(14) . ?
C25 H25 0.9500 . ?
C7 H7 0.9500 . ?
C27 H27 0.9500 . ?
C27 C22 1.385(13) . ?
C10 H10 0.9500 . ?
C14 H14 0.9500 . ?
C4 H4 0.9500 . ?
O5 C15 1.301(12) . ?
O3 C8 1.244(10) . ?
O6 C15 1.262(11) . ?
O4 C8 1.282(11) . ?

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 Ce1 C1 25.1(2) . . ?
O2 Ce1 O6 152.2(2) . . ?
O2 Ce1 O1 50.1(2) . . ?
O2 Ce1 O4 74.9(2) . . ?
O2 Ce1 C8 70.4(3) . . ?
O2 Ce1 C15 149.9(2) . . ?
C1 Ce1 C8 76.9(3) . . ?
C1 Ce1 C15 174.5(3) . . ?
O5 Ce1 O2 134.7(2) . . ?
O5 Ce1 O2 117.3(2) 4_566 . ?
O5 Ce1 C1 153.9(3) . . ?
O5 Ce1 C1 92.3(3) 4_566 . ?
O5 Ce1 O5 103.1(2) 4_566 . ?
O5 Ce1 O3 85.8(2) 4_566 . ?
O5 Ce1 O6 50.7(2) . . ?
O5 Ce1 O6 79.1(2) 4_566 . ?
O5 Ce1 O1 160.1(2) . . ?
O5 Ce1 O1 67.3(2) 4_566 . ?
O5 Ce1 O4 130.4(2) 4_566 . ?
O5 Ce1 O4 63.2(2) . . ?
O5 Ce1 C8 108.8(3) 4_566 . ?
O5 Ce1 C8 78.1(3) . . ?
O5 Ce1 C15 92.7(2) 4_566 . ?
O5 Ce1 C15 25.8(2) . . ?
O3 Ce1 O2 73.5(2) . . ?
O3 Ce1 C1 69.0(3) . . ?
O3 Ce1 O5 90.9(2) . . ?
O3 Ce1 O6 132.7(2) . . ?
O3 Ce1 O1 71.5(2) . . ?
O3 Ce1 O4 49.8(2) . . ?
O3 Ce1 C8 24.4(2) . . ?
O3 Ce1 C15 113.8(3) . . ?
O6 Ce1 C1 154.9(3) . . ?
O6 Ce1 O4 112.9(2) . . ?
O6 Ce1 C8 128.1(2) . . ?
O6 Ce1 C15 25.1(2) . . ?
O1 Ce1 O2 79.0(2) 4_565 . ?
O1 Ce1 C1 103.0(3) 4_565 . ?
O1 Ce1 C1 25.1(2) . . ?
O1 Ce1 O5 70.2(2) 4_565 . ?
O1 Ce1 O5 156.7(2) 4_565 4_566 ?
O1 Ce1 O3 116.0(2) 4_565 . ?
O1 Ce1 O6 137.4(2) . . ?
O1 Ce1 O6 79.8(2) 4_565 . ?
O1 Ce1 O1 125.5(3) 4_565 . ?
O1 Ce1 O4 67.8(2) 4_565 . ?
O1 Ce1 O4 95.6(2) 4_565 4_566 ?
O1 Ce1 O4 108.8(2) . . ?
O1 Ce1 C8 88.4(2) . . ?
O1 Ce1 C8 91.9(3) 4_565 . ?
O1 Ce1 C15 71.6(3) 4_565 . ?
O1 Ce1 C15 159.3(3) . . ?
O4 Ce1 O2 89.3(2) 4_566 . ?
O4 Ce1 C1 79.8(3) 4_566 . ?
O4 Ce1 C1 90.7(2) . . ?
O4 Ce1 O5 125.2(2) 4_566 . ?
O4 Ce1 O5 69.5(2) 4_566 4_566 ?
O4 Ce1 O3 139.3(2) 4_566 . ?
O4 Ce1 O6 75.1(2) 4_566 . ?
O4 Ce1 O1 69.2(2) 4_566 . ?
O4 Ce1 O4 158.7(3) 4_566 . ?
O4 Ce1 C8 156.6(2) 4_566 . ?
O4 Ce1 C8 25.5(2) . . ?
O4 Ce1 C15 99.6(3) 4_566 . ?
O4 Ce1 C15 88.0(3) . . ?
C15 Ce1 C8 103.8(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.7(10) . . ?
C21 C16 C15 121.5(10) . . ?
C17 C16 C21 119.8(10) . . ?
C17 C16 C15 118.2(10) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C21 C20 C19 122.0(10) . . ?
C3 C2 C1 118.2(10) . . ?
C7 C2 C1 121.5(10) . . ?
C7 C2 C3 120.3(10) . . ?
C25 C26 C12 120.4(10) . 2_654 ?
C25 C26 C27 118.8(10) . . ?
C27 C26 C12 120.8(10) . 2_654 ?
C1 O2 Ce1 95.7(6) . . ?
C2 C1 Ce1 175.6(7) . . ?
O2 C1 Ce1 59.2(5) . . ?
O2 C1 C2 119.2(10) . . ?
O1 C1 Ce1 63.0(5) . . ?
O1 C1 C2 119.0(9) . . ?
O1 C1 O2 121.8(10) . . ?
C18 C19 C22 119.9(10) . . ?
C20 C19 C18 117.8(10) . . ?
C20 C19 C22 122.2(10) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 119.9(10) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(10) . . ?
C23 C24 C5 118.0(10) . 4_664 ?
C25 C24 C23 119.1(10) . . ?
C25 C24 C5 122.9(10) . 4_664 ?
C16 C21 H21 120.4 . . ?
C20 C21 C16 119.2(10) . . ?
C20 C21 H21 120.4 . . ?
C6 C5 C24 121.0(10) . 4_467 ?
C4 C5 C6 118.3(10) . . ?
C4 C5 C24 120.7(10) . 4_467 ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.4(10) . . ?
C16 C17 H17 119.8 . . ?
C13 C12 C26 120.6(10) . 2_644 ?
C11 C12 C26 119.8(10) . 2_644 ?
C11 C12 C13 119.4(10) . . ?
C10 C9 C8 117.8(10) . . ?
C14 C9 C10 119.3(11) . . ?
C14 C9 C8 122.7(10) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(10) . . ?
C14 C13 H13 120.1 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(10) . . ?
C4 C3 H3 120.5 . . ?
C12 C11 H11 119.8 . . ?
C12 C11 C10 120.4(11) . . ?
C10 C11 H11 119.8 . . ?
C26 C25 H25 119.3 . . ?
C24 C25 C26 121.3(10) . . ?
C24 C25 H25 119.3 . . ?
C2 C7 C6 120.7(10) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C26 C27 H27 119.7 . . ?
C22 C27 C26 120.6(10) . . ?
C22 C27 H27 119.7 . . ?
C9 C10 C11 120.0(11) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C14 C13 121.0(11) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C5 C4 C3 121.8(10) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C23 C22 C19 117.9(10) . . ?
C27 C22 C19 122.1(10) . . ?
C27 C22 C23 119.9(10) . . ?
Ce1 O5 Ce1 101.5(2) 4_565 . ?
C15 O5 Ce1 96.7(6) . . ?
C15 O5 Ce1 122.0(6) . 4_565 ?
C8 O3 Ce1 99.4(6) . . ?
C15 O6 Ce1 91.6(6) . . ?
Ce1 O1 Ce1 100.2(2) 4_566 . ?
C1 O1 Ce1 149.7(7) . 4_566 ?
C1 O1 Ce1 91.9(6) . . ?
Ce1 O4 Ce1 97.5(2) 4_565 . ?
C8 O4 Ce1 88.0(6) . . ?
C8 O4 Ce1 159.8(6) . 4_565 ?
C9 C8 Ce1 170.2(7) . . ?
O3 C8 Ce1 56.2(5) . . ?
O3 C8 C9 119.2(10) . . ?
O3 C8 O4 122.1(10) . . ?
O4 C8 Ce1 66.5(5) . . ?
O4 C8 C9 118.7(9) . . ?
C16 C15 Ce1 165.6(7) . . ?
O5 C15 Ce1 57.5(5) . . ?
O5 C15 C16 115.4(9) . . ?
O6 C15 Ce1 63.3(6) . . ?
O6 C15 C16 124.0(10) . . ?
O6 C15 O5 120.3(10) . . ?

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
Ce1 O2 C1 C2 -175.3(8) . . . . ?
Ce1 O2 C1 O1 7.3(11) . . . . ?
Ce1 C1 O1 Ce1 114.0(13) . . . 4_566 ?
Ce1 O5 C15 Ce1 108.1(6) 4_565 . . . ?
Ce1 O5 C15 C16 -57.6(11) 4_565 . . . ?
Ce1 O5 C15 C16 -165.7(7) . . . . ?
Ce1 O5 C15 O6 8.2(10) . . . . ?
Ce1 O5 C15 O6 116.3(9) 4_565 . . . ?
Ce1 O3 C8 C9 -169.9(8) . . . . ?
Ce1 O3 C8 O4 9.7(11) . . . . ?
Ce1 O6 C15 C16 165.6(9) . . . . ?
Ce1 O6 C15 O5 -7.8(10) . . . . ?
Ce1 O4 C8 Ce1 106.3(19) 4_565 . . . ?
Ce1 O4 C8 C9 170.8(8) . . . . ?
Ce1 O4 C8 C9 -83(2) 4_565 . . . ?
Ce1 O4 C8 O3 98(2) 4_565 . . . ?
Ce1 O4 C8 O3 -8.8(10) . . . . ?
C18 C19 C22 C23 -31.4(15) . . . . ?
C18 C19 C22 C27 148.0(11) . . . . ?
C20 C19 C22 C23 147.9(11) . . . . ?
C20 C19 C22 C27 -32.8(16) . . . . ?
C2 C1 O1 Ce1 -70.4(17) . . . 4_566 ?
C2 C1 O1 Ce1 175.6(8) . . . . ?
C2 C3 C4 C5 0.2(18) . . . . ?
C26 C12 C13 C14 174.9(10) 2_644 . . . ?
C26 C12 C11 C10 -176.0(10) 2_644 . . . ?
C26 C27 C22 C19 179.3(9) . . . . ?
C26 C27 C22 C23 -1.4(16) . . . . ?
O2 C1 O1 Ce1 107.0(14) . . . 4_566 ?
O2 C1 O1 Ce1 -7.0(11) . . . . ?
C1 C2 C3 C4 179.3(10) . . . . ?
C1 C2 C7 C6 178.9(10) . . . . ?
C19 C18 C17 C16 1.0(16) . . . . ?
C19 C20 C21 C16 -1.7(16) . . . . ?
C6 C5 C4 C3 0.9(17) . . . . ?
C23 C24 C25 C26 -0.9(17) . . . . ?
C24 C23 C22 C19 178.0(9) . . . . ?
C24 C23 C22 C27 -1.4(16) . . . . ?
C24 C5 C4 C3 -177.4(11) 4_467 . . . ?
C21 C16 C17 C18 -4.1(16) . . . . ?
C21 C16 C15 Ce1 92(3) . . . . ?
C21 C16 C15 O5 148.9(10) . . . . ?
C21 C16 C15 O6 -24.7(16) . . . . ?
C21 C20 C19 C18 -1.4(16) . . . . ?
C21 C20 C19 C22 179.4(9) . . . . ?
C5 C6 C7 C2 3.6(18) . . . . ?
C5 C24 C25 C26 -179.0(10) 4_664 . . . ?
C17 C18 C19 C20 1.7(16) . . . . ?
C17 C18 C19 C22 -179.0(9) . . . . ?
C17 C16 C21 C20 4.4(16) . . . . ?
C17 C16 C15 Ce1 -80(3) . . . . ?
C17 C16 C15 O5 -23.0(14) . . . . ?
C17 C16 C15 O6 163.3(10) . . . . ?
C12 C26 C25 C24 179.0(10) 2_654 . . . ?
C12 C26 C27 C22 -177.8(10) 2_654 . . . ?
C12 C13 C14 C9 -0.6(17) . . . . ?
C12 C11 C10 C9 2.8(19) . . . . ?
C13 C12 C11 C10 -0.6(18) . . . . ?
C3 C2 C1 O2 -166.8(10) . . . . ?
C3 C2 C1 O1 10.7(15) . . . . ?
C3 C2 C7 C6 -2.5(18) . . . . ?
C11 C12 C13 C14 -0.5(17) . . . . ?
C25 C26 C27 C22 3.0(15) . . . . ?
C7 C2 C1 O2 11.9(16) . . . . ?
C7 C2 C1 O1 -170.7(10) . . . . ?
C7 C2 C3 C4 0.6(18) . . . . ?
C7 C6 C5 C24 175.5(10) . . . 4_467 ?
C7 C6 C5 C4 -2.8(18) . . . . ?
C27 C26 C25 C24 -1.8(16) . . . . ?
C10 C9 C14 C13 2.8(17) . . . . ?
C10 C9 C8 O3 26.2(15) . . . . ?
C10 C9 C8 O4 -153.4(10) . . . . ?
C14 C9 C10 C11 -3.8(18) . . . . ?
C14 C9 C8 O3 -157.8(10) . . . . ?
C14 C9 C8 O4 22.6(15) . . . . ?
C22 C23 C24 C5 -179.3(10) . . . 4_664 ?
C22 C23 C24 C25 2.5(16) . . . . ?
C8 C9 C10 C11 172.3(10) . . . . ?
C8 C9 C14 C13 -173.2(10) . . . . ?
C15 C16 C21 C20 -167.4(9) . . . . ?
C15 C16 C17 C18 168.0(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.397
_oxdiff_exptl_absorpt_empirical_full_min 0.758
_vrf_PLAT601_sx974_auto          
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        147 Ang**3
RESPONSE:
No sensible residual electron density were found in the framework pores
;
_vrf_PLAT971_sx974_auto          
;
PROBLEM: Check Calcd Resid. Dens.  1.05Ang From Ce1             3.22 eA-3  
RESPONSE:
No sensible chemical spicies could be modelled remaining electron density
 close to the Ce metal atom  
;
_vrf_PLAT973_sx974_auto          
;
PROBLEM: Check Calcd Positive Resid. Density on       Ce1       1.82 eA-3  
RESPONSE: 
No sensible chemical spicies could be modelled remaining electron density
 close to the Ce metal atom 
;
####################################################################### 
# 
# 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_sx867_twin1_hklf4_pl
_database_code_depnum_ccdc_archive 'CCDC 2384448'
loop_
_audit_author_name
_audit_author_address
'Inigo J Vitorica Yrezabal'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2024-09-16 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-05-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H15 La O6, 0.4[H2O]'
_chemical_formula_sum            'C27 H15.80 La O6.40'
_chemical_formula_weight         581.51
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   12.1008(4)
_cell_length_b                   27.7464(8)
_cell_length_c                   7.8237(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.673(3)
_cell_angle_gamma                90
_cell_volume                     2621.44(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7870
_cell_measurement_temperature    120.15
_cell_measurement_theta_max      25.9650
_cell_measurement_theta_min      3.0910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.659
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.117
_diffrn_reflns_av_unetI/netI     0.1437
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7879
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.443
_diffrn_reflns_theta_min         2.994
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  57.00   1.00   30.00    --  -14.97  38.00 150.00   97
  2  ω    -88.00  58.00   1.00   30.00    --  -14.97   0.00  30.00  146
  3  ω    -80.00 -12.00   1.00   30.00    --  -14.97 137.00-108.07   68
  4  ω    -79.00 -11.00   1.00   30.00    --  -14.97 135.00   1.62   68
  5  ω    -20.00  32.00   1.00   30.00    --  -14.97  57.00  60.00   52
  6  ω    -42.00  46.00   1.00   30.00    --   15.90 -77.00-150.00   88
  7  ω    -13.00  42.00   1.00   30.00    --   15.90  77.00  90.00   55
  8  ω      4.00  42.00   1.00   30.00    --   15.90  77.00 150.00   38
  9  ω     -5.00  78.00   1.00   30.00    --   15.90  57.00 -90.00   83
 10  ω     -3.00  85.00   1.00   30.00    --   15.90  57.00   0.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0113321000
_diffrn_orient_matrix_UB_12      0.0134270000
_diffrn_orient_matrix_UB_13      0.0761928000
_diffrn_orient_matrix_UB_21      0.0005292000
_diffrn_orient_matrix_UB_22      -0.0216142000
_diffrn_orient_matrix_UB_23      0.0485749000
_diffrn_orient_matrix_UB_31      0.0576340000
_diffrn_orient_matrix_UB_32      -0.0024762000
_diffrn_orient_matrix_UB_33      -0.0095062000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.199
_reflns_Friedel_fraction_full    0.207
_reflns_Friedel_fraction_max     0.196
_reflns_number_gt                4374
_reflns_number_total             7879
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 40.84a (release 31-07-2020))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         3.556
_refine_diff_density_min         -5.339
_refine_diff_density_rms         0.303
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         7879
_refine_ls_number_restraints     484
_refine_ls_R_factor_all          0.1508
_refine_ls_R_factor_gt           0.0956
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1700P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2867
_refine_ls_wR_factor_ref         0.3031
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H16(0.021) H18(0.023) H11(0.029) H19(0.022) H26(0.033) H4(0.031)
 H7(0.028) H9(0.027) H3(0.032) H6(0.035) H13(0.025) H15(0.021) H23(0.028)
 H22(0.025) H25(0.033)
 Fixed X: H16(0.399651) H18(0.317808) H11(0.354489) H19(0.265728)
 H26(0.314367) H4(-0.053253) H7(-0.024564) H9(0.136992) H3(-0.192626)
 H6(0.110492) H13(0.158655) H15(0.335726) H23(0.37122) H22(0.328964)
 H25(0.352696)
 Fixed Y: H16(0.397619) H18(0.269056) H11(0.458017) H19(0.306149) H26(0.49756)
 H4(0.361942) H7(0.336075) H9(0.349093) H3(0.325253) H6(0.377593) H13(0.455134)
 H15(0.435942) H23(0.620337) H22(0.542999) H25(0.573916)
 Fixed Z: H16(0.28844) H18(0.483472) H11(0.816457) H19(0.733589) H26(1.33679)
 H4(0.919102) H7(1.504644) H9(0.854698) H3(1.047656) H6(1.37428) H13(1.212826)
 H15(0.531711) H23(0.947777) H22(0.848055) H25(1.433549)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
La01 La -0.40209(8) 0.24933(3) 1.04347(12) 0.0110(3) Uani 1 1 d . . . . .
O3 O -0.5320(9) 0.2396(4) 0.7844(14) 0.0190(12) Uani 1 1 d . . . . .
O4 O -0.5466(8) 0.3194(4) 1.0959(13) 0.0190(12) Uani 1 1 d . . . . .
O1 O -0.3625(9) 0.1897(4) 1.3296(13) 0.018(2) Uani 1 1 d . U . . .
O6 O -0.3064(8) 0.2919(4) 1.2804(13) 0.017(2) Uani 1 1 d . U . . .
O2 O -0.4131(9) 0.1599(4) 1.0780(14) 0.023(2) Uani 1 1 d . U . . .
O5 O -0.2040(8) 0.2161(4) 1.0211(13) 0.0190(12) Uani 1 1 d . . . . .
C16 C 0.3730(12) 0.3792(5) 0.379(2) 0.017(3) Uani 1 1 d . U . . .
H16 H 0.399651 0.397619 0.288440 0.021 Uiso 1 1 calc R U . . .
C27 C -0.3850(12) 0.1540(5) 1.2285(19) 0.015(2) Uani 1 1 d . U . . .
C18 C 0.3258(12) 0.3029(6) 0.4972(19) 0.019(3) Uani 1 1 d . U . . .
H18 H 0.317808 0.269056 0.483472 0.023 Uiso 1 1 calc R U . . .
C14 C 0.2942(13) 0.3758(5) 0.655(2) 0.018(3) Uani 1 1 d . U . . .
C2 C -0.1278(13) 0.3252(6) 1.289(2) 0.022(3) Uani 1 1 d . U . . .
C17 C 0.3717(12) 0.3297(5) 0.372(2) 0.018(3) Uani 1 1 d . U . . .
C11 C 0.2982(14) 0.4428(6) 0.876(2) 0.024(3) Uani 1 1 d . U . . .
H11 H 0.354489 0.458017 0.816457 0.029 Uiso 1 1 calc R U . . .
C19 C 0.2913(12) 0.3250(5) 0.643(2) 0.018(3) Uani 1 1 d . U . . .
H19 H 0.265728 0.306149 0.733589 0.022 Uiso 1 1 calc R U . . .
C26 C 0.3225(14) 0.5225(6) 1.255(2) 0.028(3) Uani 1 1 d . U . . .
H26 H 0.314367 0.497560 1.336790 0.033 Uiso 1 1 calc R U . . .
C1 C -0.2136(12) 0.2983(5) 1.3698(19) 0.015(2) Uani 1 1 d . U . . .
C4 C -0.0479(13) 0.3577(6) 1.040(2) 0.026(3) Uani 1 1 d . U . . .
H4 H -0.053253 0.361942 0.919102 0.031 Uiso 1 1 calc R U . . .
C7 C -0.0327(13) 0.3418(6) 1.385(2) 0.023(3) Uani 1 1 d . U . . .
H7 H -0.024564 0.336075 1.504644 0.028 Uiso 1 1 calc R U . . .
C9 C 0.1696(13) 0.3782(6) 0.897(2) 0.023(3) Uani 1 1 d . U . . .
H9 H 0.136992 0.349093 0.854698 0.027 Uiso 1 1 calc R U . . .
C3 C -0.1294(14) 0.3351(6) 1.117(2) 0.027(3) Uani 1 1 d . U . . .
H3 H -0.192626 0.325253 1.047656 0.032 Uiso 1 1 calc R U . . .
C12 C 0.2661(12) 0.4647(6) 1.021(2) 0.020(3) Uani 1 1 d . U . . .
C6 C 0.0482(14) 0.3662(7) 1.306(2) 0.029(3) Uani 1 1 d . U . . .
H6 H 0.110492 0.377593 1.374280 0.035 Uiso 1 1 calc R U . . .
C8 C 0.1335(13) 0.3987(6) 1.043(2) 0.022(3) Uani 1 1 d . U . . .
C10 C 0.2553(12) 0.4001(5) 0.8094(19) 0.016(2) Uani 1 1 d . U . . .
C13 C 0.1821(12) 0.4417(6) 1.109(2) 0.021(3) Uani 1 1 d . U . . .
H13 H 0.158655 0.455134 1.212826 0.025 Uiso 1 1 calc R U . . .
C5 C 0.0444(13) 0.3750(6) 1.136(2) 0.021(3) Uani 1 1 d . U . . .
C21 C 0.3086(12) 0.5113(5) 1.0843(19) 0.016(2) Uani 1 1 d . U . . .
C15 C 0.3342(12) 0.4018(6) 0.5245(19) 0.017(3) Uani 1 1 d . U . . .
H15 H 0.335726 0.435942 0.531711 0.021 Uiso 1 1 calc R U . . .
C23 C 0.3579(14) 0.5953(6) 1.027(2) 0.023(3) Uani 1 1 d . U . . .
H23 H 0.371220 0.620337 0.947777 0.028 Uiso 1 1 calc R U . . .
C24 C 0.3645(13) 0.6045(6) 1.1996(19) 0.018(3) Uani 1 1 d . U . . .
C20 C 0.4332(12) 0.3029(6) 0.236(2) 0.0190(12) Uani 1 1 d . U . . .
C22 C 0.3317(13) 0.5494(6) 0.968(2) 0.021(3) Uani 1 1 d . U . . .
H22 H 0.328964 0.542999 0.848055 0.025 Uiso 1 1 calc R U . . .
C25 C 0.3472(15) 0.5677(6) 1.314(2) 0.027(3) Uani 1 1 d . U . . .
H25 H 0.352696 0.573916 1.433549 0.033 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
La01 O3 2.549(11) 4_566 ?
La01 O3 2.499(11) . ?
La01 O4 2.664(10) . ?
La01 O1 2.800(10) . ?
La01 O1 2.448(10) 4_565 ?
La01 O6 2.429(10) . ?
La01 O6 2.682(10) 4_565 ?
La01 O2 2.500(11) . ?
La01 O5 2.585(10) . ?
La01 C27 3.017(15) . ?
La01 C1 3.032(15) 4_565 ?
La01 C20 2.973(15) 1_456 ?
O3 C20 1.299(18) 4_466 ?
O4 C20 1.228(17) 1_456 ?
O1 C27 1.287(17) . ?
O6 C1 1.296(17) . ?
O2 C27 1.216(17) . ?
O5 C1 1.247(17) 4_565 ?
C16 H16 0.9500 . ?
C16 C17 1.37(2) . ?
C16 C15 1.40(2) . ?
C27 C24 1.50(2) 2_547 ?
C18 H18 0.9500 . ?
C18 C17 1.37(2) . ?
C18 C19 1.38(2) . ?
C14 C19 1.41(2) . ?
C14 C10 1.48(2) . ?
C14 C15 1.37(2) . ?
C2 C1 1.45(2) . ?
C2 C7 1.41(2) . ?
C2 C3 1.37(2) . ?
C17 C20 1.53(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.36(2) . ?
C11 C10 1.38(2) . ?
C19 H19 0.9500 . ?
C26 H26 0.9500 . ?
C26 C21 1.37(2) . ?
C26 C25 1.36(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.35(2) . ?
C4 C5 1.39(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.37(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.37(2) . ?
C9 C10 1.42(2) . ?
C3 H3 0.9500 . ?
C12 C13 1.42(2) . ?
C12 C21 1.47(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.34(2) . ?
C8 C13 1.42(2) . ?
C8 C5 1.49(2) . ?
C13 H13 0.9500 . ?
C21 C22 1.44(2) . ?
C15 H15 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.37(2) . ?
C23 C22 1.38(2) . ?
C24 C25 1.38(2) . ?
C22 H22 0.9500 . ?
C25 H25 0.9500 . ?

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 La01 O3 103.1(4) . 4_566 ?
O3 La01 O4 79.6(3) . . ?
O3 La01 O4 49.9(3) 4_566 . ?
O3 La01 O1 64.0(3) 4_566 . ?
O3 La01 O1 130.6(3) . . ?
O3 La01 O6 67.1(3) . 4_565 ?
O3 La01 O6 159.4(3) 4_566 4_565 ?
O3 La01 O2 86.9(3) . . ?
O3 La01 O5 116.4(3) . . ?
O3 La01 O5 135.4(3) 4_566 . ?
O3 La01 C27 77.1(4) 4_566 . ?
O3 La01 C27 108.3(4) . . ?
O3 La01 C1 92.4(4) . 4_565 ?
O3 La01 C1 154.3(4) 4_566 4_565 ?
O3 La01 C20 93.3(4) . 1_456 ?
O3 La01 C20 25.8(4) 4_566 1_456 ?
O4 La01 O1 112.8(3) . . ?
O4 La01 O6 138.6(3) . 4_565 ?
O4 La01 C27 126.3(4) . . ?
O4 La01 C1 155.1(3) . 4_565 ?
O4 La01 C20 24.4(4) . 1_456 ?
O1 La01 O3 70.2(3) 4_565 . ?
O1 La01 O3 125.4(3) 4_565 4_566 ?
O1 La01 O4 76.1(3) 4_565 . ?
O1 La01 O1 157.5(5) 4_565 . ?
O1 La01 O6 69.9(3) 4_565 4_565 ?
O1 La01 O2 140.7(3) 4_565 . ?
O1 La01 O5 88.7(3) 4_565 . ?
O1 La01 C27 25.2(3) . . ?
O1 La01 C27 157.5(4) 4_565 . ?
O1 La01 C1 90.3(3) . 4_565 ?
O1 La01 C1 79.0(4) 4_565 4_565 ?
O1 La01 C20 88.6(4) . 1_456 ?
O1 La01 C20 99.7(4) 4_565 1_456 ?
O6 La01 O3 70.3(3) . 4_566 ?
O6 La01 O3 156.4(3) . . ?
O6 La01 O4 79.2(3) . . ?
O6 La01 O1 94.7(3) . 4_565 ?
O6 La01 O1 107.5(3) 4_565 . ?
O6 La01 O1 68.2(3) . . ?
O6 La01 O6 125.8(4) . 4_565 ?
O6 La01 O2 115.2(3) . . ?
O6 La01 O5 80.0(3) . . ?
O6 La01 C27 92.6(4) . . ?
O6 La01 C27 88.5(4) 4_565 . ?
O6 La01 C1 25.3(3) 4_565 4_565 ?
O6 La01 C1 102.6(4) . 4_565 ?
O6 La01 C20 159.9(4) 4_565 1_456 ?
O6 La01 C20 70.9(4) . 1_456 ?
O2 La01 O3 90.0(3) . 4_566 ?
O2 La01 O4 131.9(3) . . ?
O2 La01 O1 48.3(3) . . ?
O2 La01 O6 71.8(3) . 4_565 ?
O2 La01 O5 73.1(3) . . ?
O2 La01 C27 23.1(4) . . ?
O2 La01 C1 70.3(4) . 4_565 ?
O2 La01 C20 113.5(4) . 1_456 ?
O5 La01 O4 153.1(3) . . ?
O5 La01 O1 74.4(3) . . ?
O5 La01 O6 49.3(3) . 4_565 ?
O5 La01 C27 71.6(4) . . ?
O5 La01 C1 24.0(3) . 4_565 ?
O5 La01 C20 150.2(4) . 1_456 ?
C27 La01 C1 78.6(4) . 4_565 ?
C20 La01 C27 102.8(4) 1_456 . ?
C20 La01 C1 173.3(4) 1_456 4_565 ?
La01 O3 La01 101.6(4) . 4_565 ?
C20 O3 La01 95.7(9) 4_466 4_565 ?
C20 O3 La01 120.6(10) 4_466 . ?
C20 O4 La01 92.0(9) 1_456 . ?
La01 O1 La01 96.2(3) 4_566 . ?
C27 O1 La01 155.5(9) . 4_566 ?
C27 O1 La01 86.9(8) . . ?
La01 O6 La01 99.8(3) . 4_566 ?
C1 O6 La01 146.4(9) . . ?
C1 O6 La01 92.6(8) . 4_566 ?
C27 O2 La01 103.0(10) . . ?
C1 O5 La01 98.5(9) 4_565 . ?
C17 C16 H16 120.8 . . ?
C17 C16 C15 118.4(14) . . ?
C15 C16 H16 120.8 . . ?
O1 C27 La01 67.9(8) . . ?
O1 C27 C24 116.9(13) . 2_547 ?
O2 C27 La01 53.8(8) . . ?
O2 C27 O1 121.7(14) . . ?
O2 C27 C24 121.2(14) . 2_547 ?
C24 C27 La01 171.3(10) 2_547 . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.3(15) . . ?
C19 C18 H18 119.9 . . ?
C19 C14 C10 120.2(14) . . ?
C15 C14 C19 118.7(14) . . ?
C15 C14 C10 121.1(13) . . ?
C7 C2 C1 121.4(14) . . ?
C3 C2 C1 124.1(15) . . ?
C3 C2 C7 114.5(14) . . ?
C16 C17 C20 120.6(14) . . ?
C18 C17 C16 121.1(14) . . ?
C18 C17 C20 118.0(13) . . ?
C12 C11 H11 117.4 . . ?
C12 C11 C10 125.2(15) . . ?
C10 C11 H11 117.4 . . ?
C18 C19 C14 119.5(15) . . ?
C18 C19 H19 120.2 . . ?
C14 C19 H19 120.2 . . ?
C21 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C25 C26 C21 123.1(16) . . ?
O6 C1 La01 62.1(7) . 4_566 ?
O6 C1 C2 117.0(13) . . ?
O5 C1 La01 57.5(7) 4_566 4_566 ?
O5 C1 O6 119.6(13) 4_566 . ?
O5 C1 C2 123.3(14) 4_566 . ?
C2 C1 La01 174.9(10) . 4_566 ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(16) . . ?
C5 C4 H4 119.9 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.4(15) . . ?
C6 C7 H7 119.8 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.5(15) . . ?
C10 C9 H9 119.7 . . ?
C2 C3 H3 117.7 . . ?
C4 C3 C2 124.7(17) . . ?
C4 C3 H3 117.7 . . ?
C11 C12 C13 117.2(14) . . ?
C11 C12 C21 124.3(14) . . ?
C13 C12 C21 118.4(14) . . ?
C7 C6 H6 118.2 . . ?
C5 C6 C7 123.6(16) . . ?
C5 C6 H6 118.2 . . ?
C9 C8 C13 120.6(15) . . ?
C9 C8 C5 120.3(14) . . ?
C13 C8 C5 119.1(14) . . ?
C11 C10 C14 124.4(14) . . ?
C11 C10 C9 116.9(14) . . ?
C9 C10 C14 118.7(13) . . ?
C12 C13 H13 120.3 . . ?
C8 C13 C12 119.5(14) . . ?
C8 C13 H13 120.3 . . ?
C4 C5 C8 117.7(14) . . ?
C6 C5 C4 116.6(15) . . ?
C6 C5 C8 125.6(15) . . ?
C26 C21 C12 123.3(14) . . ?
C26 C21 C22 115.9(14) . . ?
C22 C21 C12 120.7(14) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 C16 121.6(14) . . ?
C14 C15 H15 119.2 . . ?
C24 C23 H23 120.1 . . ?
C24 C23 C22 119.9(15) . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C27 122.6(14) . 2_557 ?
C23 C24 C25 119.8(15) . . ?
C25 C24 C27 117.6(14) . 2_557 ?
O3 C20 La01 58.6(8) 4_665 1_654 ?
O3 C20 C17 113.7(13) 4_665 . ?
O4 C20 La01 63.6(8) 1_654 1_654 ?
O4 C20 O3 121.2(14) 1_654 4_665 ?
O4 C20 C17 125.0(14) 1_654 . ?
C17 C20 La01 165.4(11) . 1_654 ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.9(14) . . ?
C23 C22 H22 119.5 . . ?
C26 C25 C24 120.2(16) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?

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
La01 O1 C27 La01 98(2) 4_566 . . . ?
La01 O1 C27 O2 -2.3(14) . . . . ?
La01 O1 C27 O2 96(2) 4_566 . . . ?
La01 O1 C27 C24 172.0(12) . . . 2_547 ?
La01 O1 C27 C24 -90(2) 4_566 . . 2_547 ?
La01 O6 C1 La01 -112.1(16) . . . 4_566 ?
La01 O6 C1 O5 1.5(13) 4_566 . . 4_566 ?
La01 O6 C1 O5 -110.5(17) . . . 4_566 ?
La01 O6 C1 C2 74(2) . . . . ?
La01 O6 C1 C2 -174.3(11) 4_566 . . . ?
La01 O2 C27 O1 2.6(16) . . . . ?
La01 O2 C27 C24 -171.4(11) . . . 2_547 ?
C16 C17 C20 La01 96(4) . . . 1_654 ?
C16 C17 C20 O3 150.7(15) . . . 4_665 ?
C16 C17 C20 O4 -27(2) . . . 1_654 ?
C27 C24 C25 C26 176.5(15) 2_557 . . . ?
C18 C17 C20 La01 -78(4) . . . 1_654 ?
C18 C17 C20 O3 -22(2) . . . 4_665 ?
C18 C17 C20 O4 160.4(15) . . . 1_654 ?
C2 C7 C6 C5 -1(3) . . . . ?
C17 C16 C15 C14 -1(2) . . . . ?
C17 C18 C19 C14 6(2) . . . . ?
C11 C12 C13 C8 -2(2) . . . . ?
C11 C12 C21 C26 -146.7(17) . . . . ?
C11 C12 C21 C22 37(2) . . . . ?
C19 C18 C17 C16 -7(2) . . . . ?
C19 C18 C17 C20 165.7(14) . . . . ?
C19 C14 C10 C11 147.9(16) . . . . ?
C19 C14 C10 C9 -31(2) . . . . ?
C19 C14 C15 C16 -1(2) . . . . ?
C26 C21 C22 C23 -5(2) . . . . ?
C1 C2 C7 C6 178.6(15) . . . . ?
C1 C2 C3 C4 -176.3(16) . . . . ?
C7 C2 C1 O6 168.0(14) . . . . ?
C7 C2 C1 O5 -8(2) . . . 4_566 ?
C7 C2 C3 C4 1(3) . . . . ?
C7 C6 C5 C4 0(3) . . . . ?
C7 C6 C5 C8 -176.0(16) . . . . ?
C9 C8 C13 C12 2(2) . . . . ?
C9 C8 C5 C4 -45(2) . . . . ?
C9 C8 C5 C6 130.7(19) . . . . ?
C3 C2 C1 O6 -14(2) . . . . ?
C3 C2 C1 O5 169.8(15) . . . 4_566 ?
C3 C2 C7 C6 1(2) . . . . ?
C3 C4 C5 C6 2(2) . . . . ?
C3 C4 C5 C8 178.5(16) . . . . ?
C12 C11 C10 C14 -177.6(16) . . . . ?
C12 C11 C10 C9 1(3) . . . . ?
C12 C21 C22 C23 171.6(15) . . . . ?
C8 C9 C10 C14 178.1(15) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C10 C14 C19 C18 178.8(14) . . . . ?
C10 C14 C15 C16 178.9(15) . . . . ?
C10 C11 C12 C13 0(3) . . . . ?
C10 C11 C12 C21 -176.6(16) . . . . ?
C10 C9 C8 C13 -1(3) . . . . ?
C10 C9 C8 C5 -179.0(14) . . . . ?
C13 C12 C21 C26 37(2) . . . . ?
C13 C12 C21 C22 -139.4(15) . . . . ?
C13 C8 C5 C4 136.8(16) . . . . ?
C13 C8 C5 C6 -47(2) . . . . ?
C5 C4 C3 C2 -3(3) . . . . ?
C5 C8 C13 C12 -179.5(14) . . . . ?
C21 C26 C25 C24 -3(3) . . . . ?
C21 C12 C13 C8 174.9(14) . . . . ?
C15 C16 C17 C18 5(2) . . . . ?
C15 C16 C17 C20 -167.9(14) . . . . ?
C15 C14 C19 C18 -2(2) . . . . ?
C15 C14 C10 C11 -32(2) . . . . ?
C15 C14 C10 C9 149.5(16) . . . . ?
C23 C24 C25 C26 -1(3) . . . . ?
C24 C23 C22 C21 2(2) . . . . ?
C22 C23 C24 C27 -175.8(15) . . . 2_557 ?
C22 C23 C24 C25 1(2) . . . . ?
C25 C26 C21 C12 -170.8(16) . . . . ?
C25 C26 C21 C22 5(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.165 0.000 -0.652 233.0 7.3 '0.8 water'
2 0.084 0.250 0.201 105.2 0.0 ?
3 -0.222 0.500 -0.577 233.0 7.3 '0.8 water'
4 -0.084 0.750 -0.673 105.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.180
_oxdiff_exptl_absorpt_empirical_full_min 0.867
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.542(5) 1378 32007 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.458(5) 1229 32007 nmt 0.9997 -0.0079 -0.0022 0.0514 0.9998 0.0661 0.0005
-0.0040 1.0007

_twin_special_details            
;
Component 2 rotated by 1.5202° 
around [-0.73 -0.10 0.68] (reciprocal) or [-0.39 -0.01 0.92] (direct)
;
####################################################################### 
# 
# 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_sx875_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2384449'
loop_
_audit_author_name
_audit_author_address
'Inigo J Vitorica-Yrezabal'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2024-09-27 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-05-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 Dy2 N O14, 4(C3 N O), O, 1[C3H7NO]'
_chemical_formula_sum            'C36 H37 Dy N3 O9.50'
_chemical_formula_weight         826.18
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O Dy'
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'
Dy Dy -0.1892 4.4098 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.0212(5)
_cell_length_b                   26.890(2)
_cell_length_c                   16.3817(18)
_cell_angle_alpha                90
_cell_angle_beta                 92.297(8)
_cell_angle_gamma                90
_cell_volume                     3530.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2722
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      25.1570
_cell_measurement_theta_min      2.9700
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    2.176
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1312
_diffrn_reflns_av_unetI/netI     0.1774
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12355
_diffrn_reflns_point_group_measured_fraction_full 0.721
_diffrn_reflns_point_group_measured_fraction_max 0.673
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.442
_diffrn_reflns_theta_min         2.874
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     65.00  92.00   1.00   20.00    --   15.75 178.00-180.00   27
  2  ω    -57.00  63.00   1.00   20.00    --   15.75   0.00-180.00  120
  3  ω      4.00  61.00   1.00   20.00    --   15.75  38.00-150.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0314554000
_diffrn_orient_matrix_UB_12      -0.0136452000
_diffrn_orient_matrix_UB_13      0.0343397000
_diffrn_orient_matrix_UB_21      -0.0213147000
_diffrn_orient_matrix_UB_22      0.0198817000
_diffrn_orient_matrix_UB_23      0.0260267000
_diffrn_orient_matrix_UB_31      -0.0799117000
_diffrn_orient_matrix_UB_32      -0.0106802000
_diffrn_orient_matrix_UB_33      0.0046550000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.405
_reflns_Friedel_fraction_full    0.439
_reflns_Friedel_fraction_max     0.397
_reflns_number_gt                9088
_reflns_number_total             12355
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 40.84a (release 31-07-2020))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.493
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.183
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.425(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.790
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         12355
_refine_ls_number_restraints     1106
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      0.760
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0785
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.49715
 0.50285
2. Restrained distances
 N4-C57 \\sim N4-C61
 with sigma of 0.02
3. Restrained planarity
 C55, O12, N4, C57, C61
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C52 \\sim C49 \\sim C48 \\sim C53 \\sim C50: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
C27 \\sim C23 \\sim C24 \\sim O3 \\sim C25 \\sim O4: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
C10 \\sim C12 \\sim C11 \\sim C13 \\sim C8 \\sim C9: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
C01Q \\sim N01W \\sim C041 \\sim C56: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
O5 \\sim C20 \\sim C17 \\sim O6: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C55 \\sim O12 \\sim N4 \\sim C57 \\sim C61: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N4 \\sim C55 \\sim O12 \\sim C57 \\sim C61: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 2A
O14 \\sim C01D \\sim N02J \\sim C03F \\sim C85: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C41 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C23 \\sim C24 \\sim C25 \\sim C22 \\sim C26 \\sim C21: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C34 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004 within 2A
O5 \\sim O6 \\sim C20 \\sim C17 \\sim C16 \\sim C19 \\sim C18: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C2 \\sim O1 \\sim O2 \\sim C7 \\sim C3 \\sim C1: within 2A with sigma of 0.002
and sigma for terminal atoms of 0.004 within 2A
O5 \\sim O6 \\sim C20 \\sim C17 \\sim C15 \\sim C16 \\sim C19 \\sim C14 \\sim
C18: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004 within
2A
O7 \\sim O8 \\sim C29 \\sim C28: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004 within 2A
C54 \\sim O11 \\sim O13 \\sim C52 \\sim C51 \\sim C50: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004 within 2A
O11 \\sim O13 \\sim C54 \\sim C51: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004 within 2A
C041 \\sim N01W \\sim C01Q \\sim O00Z \\sim C56: within 2A with sigma of 0.002
and sigma for terminal atoms of 0.004 within 2A
Uanis(O8) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C55, O12, N4, C57, C61
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Riding coordinates:
 O013(H01H,H01I)
6.b Free rotating group:
 C55(O12,N4,C57,C61)
6.c Me refined with riding coordinates:
 C01Z(H01E,H01F,H01G), C02I(H02A,H02B,H02C), C03F(H03A,H03B,H03C), C041(H04A,
 H04B,H04C), C04E(H04E,H04F,H04G), C59(H59A,H59B,H59C), C79(H79A,H79B,H79C),
 C85(H85A,H85B,H85C), C60(H60A,H60B,H60C), C57(H57A,H57B,H57C), C61(H61A,H61B,
 H61C)
6.d Aromatic/amide H refined with riding coordinates:
 C23(H23), C34(H34), C52(H52), C40(H40), C7(H7), C15(H15), C30(H30),
 C01D(H01D), C25(H25), C16(H16), C11(H11), C3(H3), C6(H6), C31(H31), C47(H47),
 C22(H22), C19(H19), C26(H26), C13(H13), C33(H33), C49(H49), C18(H18), C38(H38),
  C9(H9), C02W(H02W), C45(H45), C4(H4), C41(H41), C43(H43), C53(H53), C37(H37),
 C04D(H04D), C50(H50), C56(H56), C58(H58), C55(H55)
6.e Idealised Me refined as rotating group:
 C01Q(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Dy1 Dy 0.22994(11) 0.57261(2) 0.72702(5) 0.0095(2) Uani 1 1 d . . . . .
Dy2 Dy 0.75067(13) 0.61721(3) 0.75151(6) 0.0091(2) Uani 1 1 d . . . . .
O9 O -0.0068(13) 0.6051(5) 0.6573(7) 0.013(2) Uani 1 1 d . . . . .
O5 O 0.3628(13) 1.1051(5) 0.3792(7) 0.0147(19) Uani 1 1 d . U . . .
O6 O 0.6343(13) 1.0893(4) 0.3899(7) 0.0151(19) Uani 1 1 d . U . . .
C27 C -0.023(2) 1.0403(8) 1.1482(11) 0.0159(16) Uani 1 1 d . U . . .
O4 O 0.0117(13) 1.0839(5) 1.1765(6) 0.0157(17) Uani 1 1 d . U . . .
O10 O -0.1283(13) 0.6793(5) 0.6641(7) 0.013(3) Uani 1 1 d . . . . .
O7 O 0.4577(14) 0.5246(5) 0.7350(7) 0.0126(18) Uani 1 1 d . U . . .
C23 C 0.1215(19) 1.0546(8) 1.0161(10) 0.0165(17) Uani 1 1 d . U . . .
H23 H 0.135478 1.088482 1.031282 0.020 Uiso 1 1 calc R U . . .
C24 C 0.035(2) 1.0219(8) 1.0675(11) 0.0162(16) Uani 1 1 d . U . . .
O11 O 0.3395(13) 0.5876(4) -0.1396(7) 0.0137(19) Uani 1 1 d . U . . .
O8 O 0.7328(15) 0.5304(6) 0.7373(7) 0.0105(18) Uani 1 1 d . U . . .
C2 C 0.359(2) 0.7390(8) 0.7487(12) 0.0166(18) Uani 1 1 d . U . . .
O13 O 0.6142(13) 0.5979(4) -0.1309(7) 0.0137(19) Uani 1 1 d . U . . .
C34 C 0.774(2) 0.4279(7) 0.7417(10) 0.0140(18) Uani 1 1 d . U . . .
H34 H 0.872387 0.447379 0.740145 0.017 Uiso 1 1 calc R U . . .
O1 O 0.2415(15) 0.6600(6) 0.7349(7) 0.0145(18) Uani 1 1 d . U . . .
O3 O -0.1154(15) 1.0100(5) 1.1847(7) 0.0158(17) Uani 1 1 d . U . . .
C20 C 0.490(2) 1.0892(7) 0.4153(11) 0.0154(17) Uani 1 1 d . U . . .
O14 O 0.1351(14) 0.5066(5) 0.6389(8) 0.016(3) Uani 1 1 d . U . . .
C39 C 0.167(2) 0.6999(8) 0.4025(11) 0.016(3) Uani 1 1 d . U . . .
O2 O 0.5176(15) 0.6649(5) 0.7480(7) 0.0160(19) Uani 1 1 d . U . . .
C52 C 0.3172(19) 0.6131(9) 0.0248(9) 0.0157(19) Uani 1 1 d . U . . .
H52 H 0.243680 0.586894 0.008543 0.019 Uiso 1 1 calc R U . . .
C17 C 0.465(2) 1.0664(9) 0.4982(10) 0.0176(16) Uani 1 1 d . U . . .
O00Z O 0.8500(14) 0.6817(5) 0.8384(8) 0.018(2) Uani 1 1 d . U . . .
O010 O 0.3209(14) 0.8494(5) 1.0416(8) 0.034(3) Uani 1 1 d . . . . .
C40 C 0.171(2) 0.6489(7) 0.4241(11) 0.016(3) Uani 1 1 d . U . . .
H40 H 0.219587 0.625893 0.388072 0.019 Uiso 1 1 calc R U . . .
O013 O -0.0182(13) 0.8426(5) 1.0810(8) 0.046(4) Uani 1 1 d . . . . .
H01H H 0.088873 0.846226 1.076647 0.069 Uiso 1 1 d R U . . .
H01I H -0.029317 0.832536 1.130967 0.069 Uiso 1 1 d R U . . .
C29 C 0.614(2) 0.4504(8) 0.7428(12) 0.0133(16) Uani 1 1 d . U . . .
C7 C 0.503(2) 0.7654(8) 0.7705(11) 0.017(2) Uani 1 1 d . U . . .
H7 H 0.605463 0.748685 0.782064 0.021 Uiso 1 1 calc R U . . .
C54 C 0.470(2) 0.6010(7) -0.1067(11) 0.0136(17) Uani 1 1 d . U . . .
C15 C 0.289(2) 1.0514(7) 0.6159(10) 0.0193(18) Uani 1 1 d . U . . .
H15 H 0.194800 1.060274 0.645889 0.023 Uiso 1 1 calc R U . . .
C30 C 0.472(2) 0.4208(7) 0.7466(11) 0.0141(18) Uani 1 1 d . U . . .
H30 H 0.365012 0.436095 0.745675 0.017 Uiso 1 1 calc R U . . .
C01D C 0.002(2) 0.4961(8) 0.6017(11) 0.017(3) Uani 1 1 d . U . . .
H01D H -0.086380 0.519748 0.602179 0.020 Uiso 1 1 calc R U . . .
C25 C 0.011(2) 0.9738(8) 1.0462(11) 0.0165(17) Uani 1 1 d . U . . .
H25 H -0.044896 0.951696 1.081299 0.020 Uiso 1 1 calc R U . . .
C16 C 0.329(2) 1.0760(9) 0.5459(9) 0.0187(18) Uani 1 1 d . U . . .
H16 H 0.257089 1.102129 0.528196 0.022 Uiso 1 1 calc R U . . .
C10 C 0.238(3) 0.9697(7) 0.8457(10) 0.016(2) Uani 1 1 d . U . . .
C12 C 0.351(2) 0.9809(8) 0.7122(12) 0.017(2) Uani 1 1 d . U . . .
C11 C 0.285(2) 1.0005(8) 0.7796(11) 0.016(2) Uani 1 1 d . U . . .
H11 H 0.268609 1.035410 0.782904 0.020 Uiso 1 1 calc R U . . .
C3 C 0.209(2) 0.7632(7) 0.7306(10) 0.017(2) Uani 1 1 d . U . . .
H3 H 0.112762 0.744510 0.713787 0.021 Uiso 1 1 calc R U . . .
C6 C 0.492(2) 0.8185(8) 0.7752(11) 0.022(4) Uani 1 1 d . . . . .
H6 H 0.587983 0.837744 0.789331 0.027 Uiso 1 1 calc R U . . .
C46 C 0.361(2) 0.7108(8) 0.1946(12) 0.016(4) Uani 1 1 d . . . . .
C01Q C 1.180(2) 0.7448(7) 0.9497(11) 0.022(3) Uani 1 1 d . U . . .
H01A H 1.228887 0.774691 0.926210 0.033 Uiso 1 1 calc R U . . .
H01B H 1.252648 0.716215 0.940642 0.033 Uiso 1 1 calc R U . . .
H01C H 1.168168 0.749611 1.008482 0.033 Uiso 1 1 calc R U . . .
C31 C 0.483(2) 0.3705(7) 0.7514(11) 0.0147(18) Uani 1 1 d . U . . .
H31 H 0.385028 0.351202 0.757740 0.018 Uiso 1 1 calc R U . . .
C47 C 0.288(2) 0.6907(8) 0.2623(10) 0.021(4) Uani 1 1 d . . . . .
H47 H 0.267894 0.655889 0.264153 0.025 Uiso 1 1 calc R U . . .
C22 C 0.186(2) 1.0377(7) 0.9438(10) 0.018(3) Uani 1 1 d . U . . .
H22 H 0.245951 1.059748 0.910689 0.021 Uiso 1 1 calc R U . . .
N01W N 1.0203(18) 0.7359(7) 0.9116(10) 0.021(2) Uani 1 1 d . U . . .
C19 C 0.532(2) 1.0009(8) 0.5970(11) 0.0194(18) Uani 1 1 d . U . . .
H19 H 0.601555 0.973945 0.613771 0.023 Uiso 1 1 calc R U . . .
C01Z C 0.616(2) 0.8883(8) 0.9831(13) 0.042(6) Uani 1 1 d . . . . .
H01E H 0.709342 0.910063 0.970765 0.063 Uiso 1 1 calc R U . . .
H01F H 0.657183 0.859075 1.013184 0.063 Uiso 1 1 calc R U . . .
H01G H 0.558677 0.877686 0.931958 0.063 Uiso 1 1 calc R U . . .
C26 C 0.070(2) 0.9565(8) 0.9692(11) 0.021(3) Uani 1 1 d . U . . .
H26 H 0.047131 0.923428 0.951736 0.025 Uiso 1 1 calc R U . . .
C13 C 0.375(2) 0.9284(8) 0.7039(12) 0.017(2) Uani 1 1 d . U . . .
H13 H 0.420834 0.914960 0.656105 0.020 Uiso 1 1 calc R U . . .
C1 C 0.376(3) 0.6824(8) 0.7431(12) 0.0155(17) Uani 1 1 d . U . . .
C32 C 0.635(2) 0.3475(8) 0.7473(11) 0.0147(19) Uani 1 1 d . U . . .
C14 C 0.398(2) 1.0116(8) 0.6412(12) 0.0193(18) Uani 1 1 d . U . . .
C33 C 0.781(2) 0.3750(8) 0.7431(10) 0.0145(18) Uani 1 1 d . U . . .
H33 H 0.885922 0.358528 0.741239 0.017 Uiso 1 1 calc R U . . .
C8 C 0.329(3) 0.8972(8) 0.7676(11) 0.017(2) Uani 1 1 d . U . . .
C49 C 0.540(2) 0.6879(8) 0.0775(11) 0.018(2) Uani 1 1 d . U . . .
H49 H 0.619464 0.711768 0.096891 0.022 Uiso 1 1 calc R U . . .
O02D O 0.7746(19) 0.8488(6) 0.6187(9) 0.079(5) Uani 1 1 d . . . . .
C18 C 0.572(2) 1.0282(8) 0.5269(12) 0.0187(18) Uani 1 1 d . U . . .
H18 H 0.670293 1.020690 0.499093 0.022 Uiso 1 1 calc R U . . .
N02F N 0.5003(18) 0.9150(6) 1.0319(10) 0.028(4) Uani 1 1 d . . . . .
C02I C 0.831(2) 0.6600(7) 0.2445(15) 0.053(6) Uani 1 1 d . . . . .
H02A H 0.775755 0.642837 0.288650 0.080 Uiso 1 1 calc R U . . .
H02B H 0.773643 0.652195 0.192139 0.080 Uiso 1 1 calc R U . . .
H02C H 0.947560 0.648851 0.243230 0.080 Uiso 1 1 calc R U . . .
N02J N -0.025(2) 0.4546(7) 0.5620(10) 0.026(4) Uani 1 1 d . U . . .
C38 C 0.088(2) 0.7317(8) 0.4546(12) 0.022(3) Uani 1 1 d . U . . .
H38 H 0.076576 0.765768 0.439842 0.026 Uiso 1 1 calc R U . . .
C21 C 0.162(2) 0.9887(8) 0.9197(11) 0.021(3) Uani 1 1 d . U . . .
N02N N 0.827(2) 0.7154(8) 0.2589(13) 0.054(5) Uani 1 1 d . . . . .
C9 C 0.262(2) 0.9184(7) 0.8364(10) 0.017(2) Uani 1 1 d . U . . .
H9 H 0.229875 0.897026 0.879256 0.021 Uiso 1 1 calc R U . . .
C42 C 0.244(2) 0.7208(7) 0.3291(10) 0.014(4) Uani 1 1 d . . . . .
C02W C 0.360(2) 0.8923(7) 1.0565(12) 0.026(4) Uani 1 1 d . . . . .
H02W H 0.286863 0.911454 1.087918 0.031 Uiso 1 1 calc R U . . .
C45 C 0.389(2) 0.7595(8) 0.1907(11) 0.014(3) Uani 1 1 d . . . . .
H45 H 0.441534 0.772865 0.144619 0.016 Uiso 1 1 calc R U . . .
C5 C 0.338(2) 0.8418(8) 0.7587(11) 0.015(3) Uani 1 1 d . . . . .
C4 C 0.199(2) 0.8144(8) 0.7370(12) 0.026(5) Uani 1 1 d . . . . .
H4 H 0.095808 0.830663 0.726157 0.031 Uiso 1 1 calc R U . . .
C41 C 0.1079(19) 0.6318(8) 0.4952(11) 0.016(3) Uani 1 1 d . U . . .
H41 H 0.111977 0.597274 0.507755 0.019 Uiso 1 1 calc R U . . .
C48 C 0.397(2) 0.6783(8) 0.1219(12) 0.016(2) Uani 1 1 d . U . . .
C36 C 0.037(2) 0.6654(8) 0.5493(11) 0.016(3) Uani 1 1 d . U . . .
C43 C 0.274(3) 0.7712(7) 0.3212(10) 0.024(4) Uani 1 1 d . . . . .
H43 H 0.246178 0.792378 0.364998 0.029 Uiso 1 1 calc R U . . .
N03D N 0.597(2) 0.7910(7) 0.5576(12) 0.053(5) Uani 1 1 d . . . . .
C53 C 0.291(2) 0.6406(7) 0.0964(10) 0.018(2) Uani 1 1 d . U . . .
H53 H 0.197140 0.632953 0.127933 0.022 Uiso 1 1 calc R U . . .
C03F C 0.100(3) 0.4139(9) 0.5638(15) 0.044(6) Uani 1 1 d . U . . .
H03A H 0.057987 0.386011 0.530519 0.067 Uiso 1 1 calc R U . . .
H03B H 0.204722 0.426038 0.541924 0.067 Uiso 1 1 calc R U . . .
H03C H 0.120989 0.402739 0.620296 0.067 Uiso 1 1 calc R U . . .
C28 C 0.606(2) 0.5065(8) 0.7371(11) 0.0122(16) Uani 1 1 d . U . . .
C041 C 0.898(2) 0.7745(8) 0.9083(13) 0.027(3) Uani 1 1 d . U . . .
H04A H 0.943837 0.804208 0.935845 0.040 Uiso 1 1 calc R U . . .
H04B H 0.868788 0.782449 0.851188 0.040 Uiso 1 1 calc R U . . .
H04C H 0.798524 0.763425 0.935753 0.040 Uiso 1 1 calc R U . . .
C37 C 0.025(2) 0.7159(8) 0.5278(12) 0.023(3) Uani 1 1 d . U . . .
H37 H -0.025879 0.738898 0.563041 0.027 Uiso 1 1 calc R U . . .
C35 C -0.034(2) 0.6484(8) 0.6277(11) 0.012(3) Uani 1 1 d . . . . .
C04D C 0.722(3) 0.8046(9) 0.6120(13) 0.058(6) Uani 1 1 d . . . . .
H04D H 0.770754 0.779831 0.646491 0.069 Uiso 1 1 calc R U . . .
C04E C 0.547(3) 0.7400(9) 0.5493(15) 0.051(6) Uani 1 1 d . . . . .
H04E H 0.456131 0.737359 0.507538 0.076 Uiso 1 1 calc R U . . .
H04F H 0.641624 0.719873 0.533170 0.076 Uiso 1 1 calc R U . . .
H04G H 0.507476 0.727937 0.601676 0.076 Uiso 1 1 calc R U . . .
O04N O 0.8760(15) 0.7943(6) 0.2298(11) 0.076(6) Uani 1 1 d . . . . .
C51 C 0.455(2) 0.6253(8) -0.0222(10) 0.0150(17) Uani 1 1 d . U . . .
C50 C 0.564(2) 0.6627(8) 0.0061(11) 0.0158(19) Uani 1 1 d . U . . .
H50 H 0.657723 0.670947 -0.025108 0.019 Uiso 1 1 calc R U . . .
C59 C 0.497(3) 0.8296(9) 0.5097(18) 0.085(9) Uani 1 1 d . . . . .
H59A H 0.413612 0.812947 0.473831 0.127 Uiso 1 1 calc R U . . .
H59B H 0.440506 0.851526 0.547572 0.127 Uiso 1 1 calc R U . . .
H59C H 0.571688 0.849306 0.476587 0.127 Uiso 1 1 calc R U . . .
C79 C 0.541(2) 0.9653(8) 1.0465(14) 0.035(6) Uani 1 1 d . . . . .
H79A H 0.648617 0.972783 1.022800 0.053 Uiso 1 1 calc R U . . .
H79B H 0.454463 0.986600 1.021435 0.053 Uiso 1 1 calc R U . . .
H79C H 0.549253 0.971354 1.105554 0.053 Uiso 1 1 calc R U . . .
C85 C -0.189(2) 0.4440(8) 0.5238(13) 0.040(5) Uani 1 1 d . U . . .
H85A H -0.186917 0.411453 0.496802 0.060 Uiso 1 1 calc R U . . .
H85B H -0.272921 0.443592 0.565754 0.060 Uiso 1 1 calc R U . . .
H85C H -0.217780 0.469727 0.483318 0.060 Uiso 1 1 calc R U . . .
C56 C 0.981(2) 0.6912(8) 0.8766(12) 0.019(2) Uani 1 1 d . U . . .
H56 H 1.062136 0.665436 0.882006 0.023 Uiso 1 1 calc R U . . .
C44 C 0.341(3) 0.7923(8) 0.2548(12) 0.020(4) Uani 1 1 d . . . . .
C60 C 0.727(3) 0.7299(8) 0.3317(14) 0.075(7) Uani 1 1 d . . . . .
H60A H 0.691874 0.699791 0.360036 0.112 Uiso 1 1 calc R U . . .
H60B H 0.796729 0.750253 0.369213 0.112 Uiso 1 1 calc R U . . .
H60C H 0.628750 0.748929 0.313148 0.112 Uiso 1 1 calc R U . . .
C58 C 0.895(3) 0.7450(10) 0.2063(19) 0.071(7) Uani 1 1 d . . . . .
H58 H 0.949404 0.734314 0.158896 0.085 Uiso 1 1 calc R U . . .
C55 C 0.8990(12) 1.0230(5) 0.7206(7) 0.067(6) Uani 1 1 d G U . . .
H55 H 0.958747 1.009991 0.676518 0.081 Uiso 1 1 calc R U . . .
O12 O 0.8971(12) 1.0683(4) 0.7285(8) 0.065(4) Uani 1 1 d G U . . .
N4 N 0.8230(12) 0.9897(4) 0.7696(7) 0.063(5) Uani 1 1 d DG U . . .
C57 C 0.832(2) 0.9365(4) 0.7554(12) 0.059(6) Uani 1 1 d DG U . . .
H57A H 0.769984 0.918945 0.796916 0.089 Uiso 1 1 calc R U . . .
H57B H 0.783582 0.928792 0.701069 0.089 Uiso 1 1 calc R U . . .
H57C H 0.949082 0.925861 0.758759 0.089 Uiso 1 1 calc R U . . .
C61 C 0.729(3) 1.0067(5) 0.8385(10) 0.108(9) Uani 1 1 d DG U . . .
H61A H 0.683295 0.977996 0.866765 0.162 Uiso 1 1 calc R U . . .
H61B H 0.803075 1.025404 0.876418 0.162 Uiso 1 1 calc R U . . .
H61C H 0.637629 1.028299 0.818685 0.162 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
Dy1 O9 2.345(11) . ?
Dy1 O6 2.285(12) 2_646 ?
Dy1 C27 2.82(2) 2_547 ?
Dy1 O4 2.568(11) 2_547 ?
Dy1 O7 2.237(13) . ?
Dy1 O11 2.357(11) 1_556 ?
Dy1 O1 2.356(16) . ?
Dy1 O3 2.425(13) 2_547 ?
Dy1 O14 2.393(12) . ?
Dy2 O9 2.552(11) 1_655 ?
Dy2 O5 2.315(11) 2_646 ?
Dy2 O4 2.376(11) 2_647 ?
Dy2 O10 2.427(13) 1_655 ?
Dy2 O8 2.350(16) . ?
Dy2 O13 2.312(12) 1_556 ?
Dy2 O2 2.266(13) . ?
Dy2 O00Z 2.361(12) . ?
Dy2 C35 2.84(2) 1_655 ?
O9 C35 1.28(2) . ?
O5 C20 1.232(18) . ?
O6 C20 1.249(18) . ?
C27 O4 1.29(2) . ?
C27 C24 1.50(3) . ?
C27 O3 1.27(2) . ?
O10 C35 1.28(2) . ?
O7 C28 1.281(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.42(2) . ?
C23 C22 1.39(2) . ?
C24 C25 1.35(3) . ?
O11 C54 1.213(17) . ?
O8 C28 1.21(2) . ?
C2 C7 1.39(2) . ?
C2 C3 1.39(2) . ?
C2 C1 1.53(3) . ?
O13 C54 1.240(18) . ?
C34 H34 0.9500 . ?
C34 C29 1.42(2) . ?
C34 C33 1.42(2) . ?
O1 C1 1.24(2) . ?
C20 C17 1.51(2) . ?
O14 C01D 1.243(18) . ?
C39 C40 1.41(2) . ?
C39 C38 1.38(2) . ?
C39 C42 1.49(2) . ?
O2 C1 1.227(19) . ?
C52 H52 0.9500 . ?
C52 C53 1.41(2) . ?
C52 C51 1.41(2) . ?
C17 C16 1.39(2) . ?
C17 C18 1.40(3) . ?
O00Z C56 1.232(19) . ?
O010 C02W 1.218(19) . ?
C40 H40 0.9500 . ?
C40 C41 1.37(2) . ?
O013 H01H 0.8700 . ?
O013 H01I 0.8699 . ?
C29 C30 1.40(2) . ?
C29 C28 1.51(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.43(2) . ?
C54 C51 1.54(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.37(2) . ?
C15 C14 1.43(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.36(2) . ?
C01D H01D 0.9500 . ?
C01D N02J 1.31(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.44(3) . ?
C16 H16 0.9500 . ?
C10 C11 1.42(2) . ?
C10 C21 1.47(2) . ?
C10 C9 1.40(2) . ?
C12 C11 1.35(2) . ?
C12 C13 1.43(2) . ?
C12 C14 1.49(3) . ?
C11 H11 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.38(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.40(2) . ?
C46 C47 1.38(2) . ?
C46 C45 1.33(3) . ?
C46 C48 1.51(3) . ?
C01Q H01A 0.9800 . ?
C01Q H01B 0.9800 . ?
C01Q H01C 0.9800 . ?
C01Q N01W 1.42(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.37(2) . ?
C47 H47 0.9500 . ?
C47 C42 1.42(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.39(3) . ?
N01W C041 1.43(2) . ?
N01W C56 1.36(2) . ?
C19 H19 0.9500 . ?
C19 C14 1.35(2) . ?
C19 C18 1.41(3) . ?
C01Z H01E 0.9800 . ?
C01Z H01F 0.9800 . ?
C01Z H01G 0.9800 . ?
C01Z N02F 1.44(2) . ?
C26 H26 0.9500 . ?
C26 C21 1.41(3) . ?
C13 H13 0.9500 . ?
C13 C8 1.40(3) . ?
C32 C33 1.39(2) . ?
C32 C44 1.50(3) 2_646 ?
C33 H33 0.9500 . ?
C8 C9 1.39(2) . ?
C8 C5 1.50(3) . ?
C49 H49 0.9500 . ?
C49 C48 1.40(2) . ?
C49 C50 1.37(2) . ?
O02D C04D 1.26(2) . ?
C18 H18 0.9500 . ?
N02F C02W 1.35(2) . ?
N02F C79 1.41(2) . ?
C02I H02A 0.9800 . ?
C02I H02B 0.9800 . ?
C02I H02C 0.9800 . ?
C02I N02N 1.51(2) . ?
N02J C03F 1.48(3) . ?
N02J C85 1.47(2) . ?
C38 H38 0.9500 . ?
C38 C37 1.39(3) . ?
N02N C60 1.51(3) . ?
N02N C58 1.31(3) . ?
C9 H9 0.9500 . ?
C42 C43 1.38(2) . ?
C02W H02W 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.44(3) . ?
C5 C4 1.37(2) . ?
C4 H4 0.9500 . ?
C41 H41 0.9500 . ?
C41 C36 1.40(2) . ?
C48 C53 1.38(2) . ?
C36 C37 1.40(3) . ?
C36 C35 1.50(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.36(2) . ?
N03D C04D 1.36(2) . ?
N03D C04E 1.44(3) . ?
N03D C59 1.51(3) . ?
C53 H53 0.9500 . ?
C03F H03A 0.9800 . ?
C03F H03B 0.9800 . ?
C03F H03C 0.9800 . ?
C041 H04A 0.9800 . ?
C041 H04B 0.9800 . ?
C041 H04C 0.9800 . ?
C37 H37 0.9500 . ?
C04D H04D 0.9500 . ?
C04E H04E 0.9800 . ?
C04E H04F 0.9800 . ?
C04E H04G 0.9800 . ?
O04N C58 1.39(3) . ?
C51 C50 1.40(3) . ?
C50 H50 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C56 H56 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C58 H58 0.9500 . ?
C55 H55 0.9500 . ?
C55 O12 1.2246 . ?
C55 N4 1.3633 . ?
N4 C57 1.4516 . ?
N4 C61 1.4554 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?

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
O9 Dy1 C27 88.7(5) . 2_547 ?
O9 Dy1 O4 68.9(3) . 2_547 ?
O9 Dy1 O11 130.7(4) . 1_556 ?
O9 Dy1 O1 71.6(4) . . ?
O9 Dy1 O3 103.3(4) . 2_547 ?
O9 Dy1 O14 75.6(4) . . ?
O6 Dy1 O9 85.5(4) 2_646 . ?
O6 Dy1 C27 168.9(5) 2_646 2_547 ?
O6 Dy1 O4 152.8(4) 2_646 2_547 ?
O6 Dy1 O11 124.8(4) 2_646 1_556 ?
O6 Dy1 O1 80.3(4) 2_646 . ?
O6 Dy1 O3 147.3(4) 2_646 2_547 ?
O6 Dy1 O14 77.9(4) 2_646 . ?
O4 Dy1 C27 27.1(5) 2_547 2_547 ?
O7 Dy1 O9 152.5(4) . . ?
O7 Dy1 O6 75.4(4) . 2_646 ?
O7 Dy1 C27 106.4(5) . 2_547 ?
O7 Dy1 O4 131.8(4) . 2_547 ?
O7 Dy1 O11 76.8(4) . 1_556 ?
O7 Dy1 O1 122.9(4) . . ?
O7 Dy1 O3 83.8(4) . 2_547 ?
O7 Dy1 O14 81.2(4) . . ?
O11 Dy1 C27 65.8(5) 1_556 2_547 ?
O11 Dy1 O4 70.8(4) 1_556 2_547 ?
O11 Dy1 O3 72.6(4) 1_556 2_547 ?
O11 Dy1 O14 141.6(4) 1_556 . ?
O1 Dy1 C27 106.9(6) . 2_547 ?
O1 Dy1 O4 83.0(4) . 2_547 ?
O1 Dy1 O11 76.5(4) . 1_556 ?
O1 Dy1 O3 132.5(5) . 2_547 ?
O1 Dy1 O14 141.7(4) . . ?
O3 Dy1 C27 26.6(5) 2_547 2_547 ?
O3 Dy1 O4 53.2(4) 2_547 2_547 ?
O14 Dy1 C27 91.5(5) . 2_547 ?
O14 Dy1 O4 103.3(4) . 2_547 ?
O14 Dy1 O3 74.1(4) . 2_547 ?
O9 Dy2 C35 26.7(5) 1_655 1_655 ?
O5 Dy2 O9 72.8(4) 2_646 1_655 ?
O5 Dy2 O4 133.1(4) 2_646 2_647 ?
O5 Dy2 O10 72.7(4) 2_646 1_655 ?
O5 Dy2 O8 75.4(4) 2_646 . ?
O5 Dy2 O00Z 140.5(5) 2_646 . ?
O5 Dy2 C35 67.0(5) 2_646 1_655 ?
O4 Dy2 O9 68.7(3) 2_647 1_655 ?
O4 Dy2 O10 102.7(4) 2_647 1_655 ?
O4 Dy2 C35 88.1(5) 2_647 1_655 ?
O10 Dy2 O9 53.0(4) 1_655 1_655 ?
O10 Dy2 C35 26.8(5) 1_655 1_655 ?
O8 Dy2 O9 81.8(5) . 1_655 ?
O8 Dy2 O4 73.7(4) . 2_647 ?
O8 Dy2 O10 130.5(5) . 1_655 ?
O8 Dy2 O00Z 143.8(4) . . ?
O8 Dy2 C35 105.0(6) . 1_655 ?
O13 Dy2 O9 150.8(4) 1_556 1_655 ?
O13 Dy2 O5 123.8(4) 1_556 2_646 ?
O13 Dy2 O4 84.2(4) 1_556 2_647 ?
O13 Dy2 O10 149.3(4) 1_556 1_655 ?
O13 Dy2 O8 80.2(5) 1_556 . ?
O13 Dy2 O00Z 79.8(4) 1_556 . ?
O13 Dy2 C35 169.1(5) 1_556 1_655 ?
O2 Dy2 O9 134.8(4) . 1_655 ?
O2 Dy2 O5 76.3(4) . 2_646 ?
O2 Dy2 O4 150.5(4) . 2_647 ?
O2 Dy2 O10 86.8(4) . 1_655 ?
O2 Dy2 O8 120.9(4) . . ?
O2 Dy2 O13 74.4(4) . 1_556 ?
O2 Dy2 O00Z 81.8(4) . . ?
O2 Dy2 C35 109.8(5) . 1_655 ?
O00Z Dy2 O9 102.2(4) . 1_655 ?
O00Z Dy2 O4 74.5(4) . 2_647 ?
O00Z Dy2 O10 73.6(4) . 1_655 ?
O00Z Dy2 C35 90.8(5) . 1_655 ?
Dy1 O9 Dy2 112.0(4) . 1_455 ?
C35 O9 Dy1 130.3(11) . . ?
C35 O9 Dy2 89.4(11) . 1_455 ?
C20 O5 Dy2 141.2(12) . 2_656 ?
C20 O6 Dy1 139.4(11) . 2_656 ?
O4 C27 Dy1 65.3(10) . 2_557 ?
O4 C27 C24 123.2(19) . . ?
C24 C27 Dy1 161.9(14) . 2_557 ?
O3 C27 Dy1 58.9(10) . 2_557 ?
O3 C27 O4 122.5(18) . . ?
O3 C27 C24 114.3(18) . . ?
Dy2 O4 Dy1 110.4(4) 2_657 2_557 ?
C27 O4 Dy1 87.6(11) . 2_557 ?
C27 O4 Dy2 132.7(12) . 2_657 ?
C35 O10 Dy2 94.9(12) . 1_455 ?
C28 O7 Dy1 166.9(14) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.7(19) . . ?
C23 C24 C27 119.7(19) . . ?
C25 C24 C27 119.6(18) . . ?
C25 C24 C23 120.6(19) . . ?
C54 O11 Dy1 138.2(12) . 1_554 ?
C28 O8 Dy2 125.3(14) . . ?
C7 C2 C3 121(2) . . ?
C7 C2 C1 116.6(18) . . ?
C3 C2 C1 121.9(17) . . ?
C54 O13 Dy2 136.8(11) . 1_554 ?
C29 C34 H34 121.2 . . ?
C29 C34 C33 117.7(18) . . ?
C33 C34 H34 121.2 . . ?
C1 O1 Dy1 121.5(13) . . ?
C27 O3 Dy1 94.5(12) . 2_557 ?
O5 C20 O6 126.9(18) . . ?
O5 C20 C17 116.1(16) . . ?
O6 C20 C17 117.0(15) . . ?
C01D O14 Dy1 135.3(13) . . ?
C40 C39 C42 124.2(17) . . ?
C38 C39 C40 117.0(18) . . ?
C38 C39 C42 118.7(18) . . ?
C1 O2 Dy2 167.8(15) . . ?
C53 C52 H52 120.7 . . ?
C53 C52 C51 118.7(18) . . ?
C51 C52 H52 120.7 . . ?
C16 C17 C20 124.1(17) . . ?
C16 C17 C18 115.3(18) . . ?
C18 C17 C20 120.1(16) . . ?
C56 O00Z Dy2 136.1(13) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 C39 122.2(18) . . ?
C41 C40 H40 118.9 . . ?
H01H O013 H01I 104.5 . . ?
C34 C29 C28 117.7(17) . . ?
C30 C29 C34 120(2) . . ?
C30 C29 C28 122.4(18) . . ?
C2 C7 H7 121.0 . . ?
C2 C7 C6 118.0(18) . . ?
C6 C7 H7 121.0 . . ?
O11 C54 O13 129.7(18) . . ?
O11 C54 C51 115.3(16) . . ?
O13 C54 C51 115.0(15) . . ?
C16 C15 H15 121.9 . . ?
C16 C15 C14 116.1(18) . . ?
C14 C15 H15 121.9 . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.3(19) . . ?
C31 C30 H30 119.4 . . ?
O14 C01D H01D 118.1 . . ?
O14 C01D N02J 124(2) . . ?
N02J C01D H01D 118.1 . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 118.9(19) . . ?
C26 C25 H25 120.5 . . ?
C17 C16 H16 116.7 . . ?
C15 C16 C17 127(2) . . ?
C15 C16 H16 116.7 . . ?
C11 C10 C21 123.7(18) . . ?
C9 C10 C11 116.7(17) . . ?
C9 C10 C21 119.5(17) . . ?
C11 C12 C13 121(2) . . ?
C11 C12 C14 123(2) . . ?
C13 C12 C14 115.8(19) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121(2) . . ?
C12 C11 H11 119.4 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(19) . . ?
C4 C3 H3 120.1 . . ?
C7 C6 H6 120.3 . . ?
C5 C6 C7 119.4(17) . . ?
C5 C6 H6 120.3 . . ?
C47 C46 C48 120.4(19) . . ?
C45 C46 C47 120(2) . . ?
C45 C46 C48 119.4(18) . . ?
H01A C01Q H01B 109.5 . . ?
H01A C01Q H01C 109.5 . . ?
H01B C01Q H01C 109.5 . . ?
N01W C01Q H01A 109.5 . . ?
N01W C01Q H01B 109.5 . . ?
N01W C01Q H01C 109.5 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(18) . . ?
C32 C31 H31 119.9 . . ?
C46 C47 H47 119.3 . . ?
C46 C47 C42 121(2) . . ?
C42 C47 H47 119.3 . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.2(19) . . ?
C21 C22 H22 119.9 . . ?
C01Q N01W C041 119.9(17) . . ?
C56 N01W C01Q 121.3(16) . . ?
C56 N01W C041 118.8(16) . . ?
C14 C19 H19 118.7 . . ?
C14 C19 C18 122.6(19) . . ?
C18 C19 H19 118.7 . . ?
H01E C01Z H01F 109.5 . . ?
H01E C01Z H01G 109.5 . . ?
H01F C01Z H01G 109.5 . . ?
N02F C01Z H01E 109.5 . . ?
N02F C01Z H01F 109.5 . . ?
N02F C01Z H01G 109.5 . . ?
C25 C26 H26 119.9 . . ?
C21 C26 C25 120(2) . . ?
C21 C26 H26 119.9 . . ?
C12 C13 H13 120.6 . . ?
C8 C13 C12 118.8(19) . . ?
C8 C13 H13 120.6 . . ?
O1 C1 C2 114.1(17) . . ?
O2 C1 C2 117(2) . . ?
O2 C1 O1 128(2) . . ?
C31 C32 C33 121(2) . . ?
C31 C32 C44 124.2(19) . 2_646 ?
C33 C32 C44 114.7(19) . 2_646 ?
C15 C14 C12 118.0(17) . . ?
C19 C14 C15 119.5(19) . . ?
C19 C14 C12 122.2(18) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 C34 119.8(19) . . ?
C32 C33 H33 120.1 . . ?
C13 C8 C5 120.6(18) . . ?
C9 C8 C13 119(2) . . ?
C9 C8 C5 120.4(18) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C50 C49 C48 119.8(18) . . ?
C17 C18 C19 119.9(17) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C02W N02F C01Z 120.1(17) . . ?
C02W N02F C79 124.9(17) . . ?
C79 N02F C01Z 114.9(17) . . ?
H02A C02I H02B 109.5 . . ?
H02A C02I H02C 109.5 . . ?
H02B C02I H02C 109.5 . . ?
N02N C02I H02A 109.5 . . ?
N02N C02I H02B 109.5 . . ?
N02N C02I H02C 109.5 . . ?
C01D N02J C03F 121.7(16) . . ?
C01D N02J C85 120.3(18) . . ?
C85 N02J C03F 117.5(18) . . ?
C39 C38 H38 118.8 . . ?
C39 C38 C37 122(2) . . ?
C37 C38 H38 118.8 . . ?
C22 C21 C10 120.4(18) . . ?
C22 C21 C26 119.2(18) . . ?
C26 C21 C10 120.3(19) . . ?
C02I N02N C60 113.2(19) . . ?
C58 N02N C02I 119(2) . . ?
C58 N02N C60 128(2) . . ?
C10 C9 H9 118.4 . . ?
C8 C9 C10 123.3(18) . . ?
C8 C9 H9 118.4 . . ?
C47 C42 C39 122.3(18) . . ?
C43 C42 C39 121.9(17) . . ?
C43 C42 C47 115.8(17) . . ?
O010 C02W N02F 125.4(19) . . ?
O010 C02W H02W 117.3 . . ?
N02F C02W H02W 117.3 . . ?
C46 C45 H45 119.4 . . ?
C46 C45 C44 121.2(19) . . ?
C44 C45 H45 119.4 . . ?
C6 C5 C8 118.0(18) . . ?
C4 C5 C6 121(2) . . ?
C4 C5 C8 121.4(19) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 121(2) . . ?
C5 C4 H4 119.7 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C36 119.5(19) . . ?
C36 C41 H41 120.2 . . ?
C49 C48 C46 119.3(17) . . ?
C53 C48 C46 121.6(17) . . ?
C53 C48 C49 119.1(18) . . ?
C41 C36 C35 121.5(19) . . ?
C37 C36 C41 119.4(19) . . ?
C37 C36 C35 119.0(18) . . ?
C42 C43 H43 117.9 . . ?
C44 C43 C42 124.2(18) . . ?
C44 C43 H43 117.9 . . ?
C04D N03D C04E 121(2) . . ?
C04D N03D C59 121(2) . . ?
C04E N03D C59 118(2) . . ?
C52 C53 H53 119.2 . . ?
C48 C53 C52 121.7(17) . . ?
C48 C53 H53 119.2 . . ?
N02J C03F H03A 109.5 . . ?
N02J C03F H03B 109.5 . . ?
N02J C03F H03C 109.5 . . ?
H03A C03F H03B 109.5 . . ?
H03A C03F H03C 109.5 . . ?
H03B C03F H03C 109.5 . . ?
O7 C28 C29 114.9(19) . . ?
O8 C28 O7 125(2) . . ?
O8 C28 C29 119.6(18) . . ?
N01W C041 H04A 109.5 . . ?
N01W C041 H04B 109.5 . . ?
N01W C041 H04C 109.5 . . ?
H04A C041 H04B 109.5 . . ?
H04A C041 H04C 109.5 . . ?
H04B C041 H04C 109.5 . . ?
C38 C37 C36 119.4(19) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
O9 C35 Dy2 63.9(10) . 1_455 ?
O9 C35 O10 120.5(17) . . ?
O9 C35 C36 122.5(19) . . ?
O10 C35 Dy2 58.3(9) . 1_455 ?
O10 C35 C36 116.9(18) . . ?
C36 C35 Dy2 164.9(13) . 1_455 ?
O02D C04D N03D 123(2) . . ?
O02D C04D H04D 118.5 . . ?
N03D C04D H04D 118.5 . . ?
N03D C04E H04E 109.5 . . ?
N03D C04E H04F 109.5 . . ?
N03D C04E H04G 109.5 . . ?
H04E C04E H04F 109.5 . . ?
H04E C04E H04G 109.5 . . ?
H04F C04E H04G 109.5 . . ?
C52 C51 C54 118.9(16) . . ?
C50 C51 C52 118.6(18) . . ?
C50 C51 C54 122.1(17) . . ?
C49 C50 C51 121.9(18) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 H50 119.1 . . ?
N03D C59 H59A 109.5 . . ?
N03D C59 H59B 109.5 . . ?
N03D C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N02F C79 H79A 109.5 . . ?
N02F C79 H79B 109.5 . . ?
N02F C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N02J C85 H85A 109.5 . . ?
N02J C85 H85B 109.5 . . ?
N02J C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O00Z C56 N01W 125.0(19) . . ?
O00Z C56 H56 117.5 . . ?
N01W C56 H56 117.5 . . ?
C45 C44 C32 123.6(18) . 2_656 ?
C43 C44 C32 119.2(19) . 2_656 ?
C43 C44 C45 117(2) . . ?
N02N C60 H60A 109.5 . . ?
N02N C60 H60B 109.5 . . ?
N02N C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N02N C58 O04N 110(3) . . ?
N02N C58 H58 125.0 . . ?
O04N C58 H58 125.0 . . ?
O12 C55 H55 117.2 . . ?
O12 C55 N4 125.7 . . ?
N4 C55 H55 117.2 . . ?
C55 N4 C57 121.8 . . ?
C55 N4 C61 120.5 . . ?
C57 N4 C61 117.7 . . ?
N4 C57 H57A 109.5 . . ?
N4 C57 H57B 109.5 . . ?
N4 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N4 C61 H61A 109.5 . . ?
N4 C61 H61B 109.5 . . ?
N4 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?

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
Dy1 O9 C35 Dy2 -118.9(13) . . . 1_455 ?
Dy1 O9 C35 O10 -104.6(19) . . . . ?
Dy1 O9 C35 C36 77(2) . . . . ?
Dy1 O6 C20 O5 -43(3) 2_656 . . . ?
Dy1 O6 C20 C17 135.2(16) 2_656 . . . ?
Dy1 C27 O4 Dy2 115.9(13) 2_557 . . 2_657 ?
Dy1 C27 C24 C23 108(5) 2_557 . . . ?
Dy1 C27 C24 C25 -74(5) 2_557 . . . ?
Dy1 O7 C28 O8 8(6) . . . . ?
Dy1 O7 C28 C29 -175(4) . . . . ?
Dy1 O11 C54 O13 -25(3) 1_554 . . . ?
Dy1 O11 C54 C51 155.4(13) 1_554 . . . ?
Dy1 O1 C1 C2 -178.9(11) . . . . ?
Dy1 O1 C1 O2 0(3) . . . . ?
Dy1 O14 C01D N02J -173.6(14) . . . . ?
Dy2 O9 C35 O10 14.3(17) 1_455 . . . ?
Dy2 O9 C35 C36 -164.3(17) 1_455 . . . ?
Dy2 O5 C20 O6 29(3) 2_656 . . . ?
Dy2 O5 C20 C17 -149.8(15) 2_656 . . . ?
Dy2 O10 C35 O9 -15.1(18) 1_455 . . . ?
Dy2 O10 C35 C36 163.5(15) 1_455 . . . ?
Dy2 O8 C28 O7 9(3) . . . . ?
Dy2 O8 C28 C29 -169.0(12) . . . . ?
Dy2 O13 C54 O11 50(3) 1_554 . . . ?
Dy2 O13 C54 C51 -130.4(16) 1_554 . . . ?
Dy2 O2 C1 C2 -176(5) . . . . ?
Dy2 O2 C1 O1 5(8) . . . . ?
Dy2 O00Z C56 N01W 167.2(14) . . . . ?
O5 C20 C17 C16 -21(3) . . . . ?
O5 C20 C17 C18 149.8(17) . . . . ?
O6 C20 C17 C16 159.8(18) . . . . ?
O6 C20 C17 C18 -29(3) . . . . ?
C27 C24 C25 C26 -178.9(17) . . . . ?
O4 C27 C24 C23 -5(3) . . . . ?
O4 C27 C24 C25 172.5(17) . . . . ?
O4 C27 O3 Dy1 16(2) . . . 2_557 ?
C23 C24 C25 C26 -1(3) . . . . ?
C23 C22 C21 C10 -176.1(17) . . . . ?
C23 C22 C21 C26 1(3) . . . . ?
C24 C27 O4 Dy1 161.7(18) . . . 2_557 ?
C24 C27 O4 Dy2 -82(2) . . . 2_657 ?
C24 C27 O3 Dy1 -161.0(14) . . . 2_557 ?
C24 C23 C22 C21 2(3) . . . . ?
C24 C25 C26 C21 4(3) . . . . ?
O11 C54 C51 C52 25(3) . . . . ?
O11 C54 C51 C50 -148.0(17) . . . . ?
C2 C7 C6 C5 1(3) . . . . ?
C2 C3 C4 C5 2(3) . . . . ?
O13 C54 C51 C52 -154.4(17) . . . . ?
O13 C54 C51 C50 32(3) . . . . ?
C34 C29 C30 C31 2(3) . . . . ?
C34 C29 C28 O7 177.3(15) . . . . ?
C34 C29 C28 O8 -5(3) . . . . ?
O3 C27 O4 Dy1 -14.9(19) . . . 2_557 ?
O3 C27 O4 Dy2 101(2) . . . 2_657 ?
O3 C27 C24 C23 171.8(16) . . . . ?
O3 C27 C24 C25 -11(3) . . . . ?
C20 C17 C16 C15 170(2) . . . . ?
C20 C17 C18 C19 -168.7(18) . . . . ?
O14 C01D N02J C03F 5(3) . . . . ?
O14 C01D N02J C85 176.4(19) . . . . ?
C39 C40 C41 C36 -1(3) . . . . ?
C39 C38 C37 C36 -2(3) . . . . ?
C39 C42 C43 C44 -179(2) . . . . ?
C52 C51 C50 C49 0(3) . . . . ?
C40 C39 C38 C37 4(3) . . . . ?
C40 C39 C42 C47 18(3) . . . . ?
C40 C39 C42 C43 -163.1(18) . . . . ?
C40 C41 C36 C37 3(3) . . . . ?
C40 C41 C36 C35 179.8(17) . . . . ?
C29 C34 C33 C32 -1(3) . . . . ?
C29 C30 C31 C32 -4(3) . . . . ?
C7 C2 C3 C4 -2(3) . . . . ?
C7 C2 C1 O1 170.3(17) . . . . ?
C7 C2 C1 O2 -9(3) . . . . ?
C7 C6 C5 C8 177.5(17) . . . . ?
C7 C6 C5 C4 -1(3) . . . . ?
C54 C51 C50 C49 173.0(19) . . . . ?
C30 C29 C28 O7 -1(3) . . . . ?
C30 C29 C28 O8 177.0(18) . . . . ?
C30 C31 C32 C33 4(3) . . . . ?
C30 C31 C32 C44 -174.8(19) . . . 2_646 ?
C25 C26 C21 C10 173.2(18) . . . . ?
C25 C26 C21 C22 -4(3) . . . . ?
C16 C17 C18 C19 3(3) . . . . ?
C16 C15 C14 C12 -174.4(18) . . . . ?
C16 C15 C14 C19 1(3) . . . . ?
C12 C13 C8 C9 0(3) . . . . ?
C12 C13 C8 C5 174.6(17) . . . . ?
C11 C10 C21 C22 -24(3) . . . . ?
C11 C10 C21 C26 159.0(19) . . . . ?
C11 C10 C9 C8 1(3) . . . . ?
C11 C12 C13 C8 -1(3) . . . . ?
C11 C12 C14 C15 -40(3) . . . . ?
C11 C12 C14 C19 145(2) . . . . ?
C3 C2 C7 C6 1(3) . . . . ?
C3 C2 C1 O1 -12(3) . . . . ?
C3 C2 C1 O2 169.1(18) . . . . ?
C6 C5 C4 C3 0(3) . . . . ?
C46 C47 C42 C39 -179.6(18) . . . . ?
C46 C47 C42 C43 1(3) . . . . ?
C46 C45 C44 C32 -178.2(18) . . . 2_656 ?
C46 C45 C44 C43 3(3) . . . . ?
C46 C48 C53 C52 174.6(18) . . . . ?
C01Q N01W C56 O00Z -175.6(19) . . . . ?
C31 C32 C33 C34 -1(3) . . . . ?
C47 C46 C45 C44 -2(3) . . . . ?
C47 C46 C48 C49 -145.1(19) . . . . ?
C47 C46 C48 C53 37(3) . . . . ?
C47 C42 C43 C44 0(3) . . . . ?
C22 C23 C24 C27 175.9(17) . . . . ?
C22 C23 C24 C25 -2(3) . . . . ?
C01Z N02F C02W O010 1(3) . . . . ?
C13 C12 C11 C10 1(3) . . . . ?
C13 C12 C14 C15 137.6(19) . . . . ?
C13 C12 C14 C19 -37(3) . . . . ?
C13 C8 C9 C10 -1(3) . . . . ?
C13 C8 C5 C6 84(2) . . . . ?
C13 C8 C5 C4 -98(3) . . . . ?
C1 C2 C7 C6 179.1(17) . . . . ?
C1 C2 C3 C4 179.7(18) . . . . ?
C14 C15 C16 C17 -1(3) . . . . ?
C14 C12 C11 C10 178.8(17) . . . . ?
C14 C12 C13 C8 -178.4(18) . . . . ?
C14 C19 C18 C17 -4(3) . . . . ?
C33 C34 C29 C30 1(3) . . . . ?
C33 C34 C29 C28 -177.0(15) . . . . ?
C8 C5 C4 C3 -178.8(18) . . . . ?
C49 C48 C53 C52 -3(3) . . . . ?
C18 C17 C16 C15 -1(3) . . . . ?
C18 C19 C14 C15 1(3) . . . . ?
C18 C19 C14 C12 176.3(19) . . . . ?
C02I N02N C58 O04N 179.3(16) . . . . ?
C38 C39 C40 C41 -3(3) . . . . ?
C38 C39 C42 C47 -163.4(18) . . . . ?
C38 C39 C42 C43 16(3) . . . . ?
C21 C10 C11 C12 -178.5(18) . . . . ?
C21 C10 C9 C8 178.4(19) . . . . ?
C9 C10 C11 C12 -1(3) . . . . ?
C9 C10 C21 C22 158.7(18) . . . . ?
C9 C10 C21 C26 -18(3) . . . . ?
C9 C8 C5 C6 -102(2) . . . . ?
C9 C8 C5 C4 77(3) . . . . ?
C42 C39 C40 C41 175.6(17) . . . . ?
C42 C39 C38 C37 -174.6(19) . . . . ?
C42 C43 C44 C32 178.8(19) . . . 2_656 ?
C42 C43 C44 C45 -3(3) . . . . ?
C45 C46 C47 C42 -1(3) . . . . ?
C45 C46 C48 C49 39(3) . . . . ?
C45 C46 C48 C53 -138(2) . . . . ?
C5 C8 C9 C10 -175.0(18) . . . . ?
C41 C36 C37 C38 -2(3) . . . . ?
C41 C36 C35 Dy2 -97(6) . . . 1_455 ?
C41 C36 C35 O9 14(3) . . . . ?
C41 C36 C35 O10 -164.8(16) . . . . ?
C48 C46 C47 C42 -176.1(17) . . . . ?
C48 C46 C45 C44 173.8(17) . . . . ?
C48 C49 C50 C51 -4(3) . . . . ?
C53 C52 C51 C54 -170.9(17) . . . . ?
C53 C52 C51 C50 3(3) . . . . ?
C28 C29 C30 C31 179.8(18) . . . . ?
C041 N01W C56 O00Z 3(3) . . . . ?
C37 C36 C35 Dy2 80(6) . . . 1_455 ?
C37 C36 C35 O9 -169.5(17) . . . . ?
C37 C36 C35 O10 12(3) . . . . ?
C35 C36 C37 C38 -178.8(18) . . . . ?
C04E N03D C04D O02D 177(2) . . . . ?
C51 C52 C53 C48 -1(3) . . . . ?
C50 C49 C48 C46 -172.3(19) . . . . ?
C50 C49 C48 C53 5(3) . . . . ?
C59 N03D C04D O02D -9(4) . . . . ?
C79 N02F C02W O010 177.1(19) . . . . ?
C44 C32 C33 C34 177.8(15) 2_646 . . . ?
C60 N02N C58 O04N 5(3) . . . . ?
O12 C55 N4 C57 180.0 . . . . ?
O12 C55 N4 C61 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.036
_oxdiff_exptl_absorpt_empirical_full_min 0.976
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.49715 3470 10363 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.50285 3494 10363 nmt 1.0000 -0.0001 0.0002 0.0001 -1.0002 -0.0004 -0.1638
-0.0004 -1.0004

_twin_special_details            
;
Component 2 rotated by -179.9643° 
around [1.00 -0.00 -0.08] (reciprocal) or [1.00 -0.00 -0.00] (direct)
;
_vrf_PLAT342_sx875_twin1_hklf4   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02783 Ang.  
RESPONSE: Twin data prevente higher precision on the determination of 
the C-C bonds
;
_vrf_PLAT987_sx875_twin1_hklf4   
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Twin data were already processed 
;
####################################################################### 
# 
# 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_sx987
_database_code_depnum_ccdc_archive 'CCDC 2384452'
loop_
_audit_author_name
_audit_author_address
'Inigo J Vitorica Yrezabal'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2024-09-16 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-05-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 La N O7, 0.752(C3 H7 N O), 1[C3H7NO]'
_chemical_formula_sum            'C35.26 H34.26 La N2.75 O8.75'
_chemical_formula_weight         775.44
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   16.7495(3)
_cell_length_b                   26.5927(6)
_cell_length_c                   8.4965(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.014(2)
_cell_angle_gamma                90
_cell_volume                     3769.98(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10159
_cell_measurement_temperature    119.8(3)
_cell_measurement_theta_max      20.6560
_cell_measurement_theta_min      3.0570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1304
_diffrn_reflns_av_unetI/netI     0.0989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            68979
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.853
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.8(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  58.00   0.75   17.50    --  -14.97  19.00 -90.00  156
  2  ω    -40.00  56.00   0.75   17.50    --  -14.97  38.00  90.00  128
  3  ω    -42.00  15.00   0.75   17.50    --  -14.97 -77.00-150.00   76
  4  ω    -42.00  15.00   0.75   17.50    --  -14.97 -77.00 -90.00   76
  5  ω    -45.00  42.00   0.75   17.50    --  -14.97  77.00 120.00  116
  6  ω    -14.00  41.50   0.75   17.50    --   15.98  77.00  60.00   74
  7  ω    -53.00  37.00   0.75   17.50    --   15.98 -57.00 -60.00  120
  8  ω    -42.00  15.00   0.75   17.50    --  -14.97 -77.00 120.00   76
  9  ω    -15.00  57.00   0.75   17.50    --   15.98 -99.00   0.00   96
 10  ω    -14.00  41.50   0.75   17.50    --   15.98  77.00-120.00   74
 11  ω    -15.00  57.00   0.75   17.50    --   15.98 -99.00 -90.00   96
 12  ω     -5.00  85.00   0.75   17.50    --   15.98  57.00  30.00  120
 13  ω    -14.00  41.50   0.75   17.50    --   15.98  77.00 150.00   74
 14  ω     -5.00  40.00   0.75   17.50    --   15.98  57.00-150.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0257968000
_diffrn_orient_matrix_UB_12      0.0188085000
_diffrn_orient_matrix_UB_13      0.0261148000
_diffrn_orient_matrix_UB_21      0.0090039000
_diffrn_orient_matrix_UB_22      -0.0080062000
_diffrn_orient_matrix_UB_23      0.0792418000
_diffrn_orient_matrix_UB_31      0.0325621000
_diffrn_orient_matrix_UB_32      0.0171138000
_diffrn_orient_matrix_UB_33      0.0083280000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5183
_reflns_number_total             7663
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 41.109a (release 07-05-2021))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.029
_refine_diff_density_min         -2.017
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         7663
_refine_ls_number_restraints     197
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0811
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0769P)²+46.7292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.2083
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4-C30 \\sim N4-C32
 with sigma of 0.02
 La01-O8 \\sim La01-O9
 with sigma of 0.02
 C28-O8 \\sim C33-O9
 with sigma of 0.02
 C28-N4 \\sim C33-N4A
 with sigma of 0.02
 N4-C30 \\sim N4A-C31
 with sigma of 0.02
 N4-C32 \\sim N4A-C29
 with sigma of 0.02
 La01-C28 \\sim La01-C33
 with sigma of 0.04
 C28-C30 \\sim C33-C31
 with sigma of 0.04
 C28-C32 \\sim C33-C29
 with sigma of 0.04
 O8-N4 \\sim O9-N4A
 with sigma of 0.04
 C30-C32 \\sim C31-C29
 with sigma of 0.04
 N1-C35 \\sim N1-C36
 with sigma of 0.02
3. Restrained planarity
 C28, O8, N4, C30, C32
 with sigma of 0.1
 C34, O10, N1, C35, C36
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C28 \\sim O8 \\sim N4 \\sim C30 \\sim C32: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C28 \\sim O8 \\sim N4 \\sim C30 \\sim C32 \\sim C33 \\sim O9 \\sim N4A \\sim
C31 \\sim C29: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
C34 \\sim O10 \\sim N1 \\sim C35 \\sim C36: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 2A
5. Rigid body (RIGU) restrains
 C28, O8, N4, C30, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33, O9, N4A, C31, C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C34, O10, N1, C35, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C33)=Sof(H33)=Sof(O9)=Sof(N4A)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=1-FVAR(1)
 Sof(C28)=Sof(H28)=Sof(O8)=Sof(N4)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
 Sof(C34)=Sof(H34)=Sof(O10)=Sof(N1)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=1-FVAR(2)
7.a Free rotating group:
 C28(O8,N4,C30,C32), C33(O9,N4A,C31,C29), C34(O10,N1,C35,C36)
7.b Me refined with riding coordinates:
 C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C29(H29A,H29B,
 H29C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
7.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C26(H26), C19(H19), C11(H11), C25(H25), C3(H3), C23(H23), C15(H15),
 C9(H9), C13(H13), C22(H22), C7(H7), C16(H16), C6(H6), C4(H4), C28(H28),
 C33(H33), C34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
La01 La 0.17889(3) 0.24603(2) 0.76419(6) 0.01812(17) Uani 1 1 d D . . . .
O5 O 1.1043(3) 0.2779(2) 0.5176(7) 0.0256(14) Uani 1 1 d . . . . .
O3 O 0.7719(3) 0.7010(2) 0.9823(7) 0.0218(13) Uani 1 1 d . . . . .
O4 O 0.8495(4) 0.6622(2) 1.1645(8) 0.0289(15) Uani 1 1 d . . . . .
O2 O 0.2902(3) 0.2999(2) 0.4066(7) 0.0273(14) Uani 1 1 d . . . . .
O6 O 1.0279(4) 0.2542(3) 0.3070(9) 0.0380(17) Uani 1 1 d . . . . .
O1 O 0.2830(3) 0.2987(2) 0.6664(7) 0.0271(14) Uani 1 1 d . . . . .
C27 C 0.8013(5) 0.6600(3) 1.0465(10) 0.0187(18) Uani 1 1 d . . . . .
C1 C 0.3172(5) 0.3093(3) 0.5425(12) 0.026(2) Uani 1 1 d . . . . .
C24 C 0.7736(5) 0.6105(3) 0.9786(11) 0.024(2) Uani 1 1 d . . . . .
C18 C 0.9783(6) 0.3408(3) 0.6120(12) 0.030(2) Uani 1 1 d . . . . .
H18 H 1.029338 0.343892 0.669160 0.036 Uiso 1 1 calc R U . . .
C17 C 0.9678(5) 0.3078(3) 0.4870(10) 0.0247(19) Uani 1 1 d . . . . .
C20 C 1.0364(6) 0.2773(3) 0.4363(11) 0.027(2) Uani 1 1 d . . . . .
C2 C 0.3964(5) 0.3367(3) 0.5694(12) 0.025(2) Uani 1 1 d . . . . .
C14 C 0.8396(5) 0.3662(3) 0.5720(12) 0.029(2) Uani 1 1 d . . . . .
C26 C 0.6874(5) 0.5606(3) 0.7988(12) 0.030(2) Uani 1 1 d . . . . .
H26 H 0.640810 0.557854 0.727011 0.036 Uiso 1 1 calc R U . . .
C19 C 0.9143(5) 0.3695(3) 0.6548(12) 0.029(2) Uani 1 1 d . . . . .
H19 H 0.921923 0.391680 0.742336 0.035 Uiso 1 1 calc R U . . .
C11 C 0.7827(5) 0.4416(3) 0.6994(13) 0.032(2) Uani 1 1 d . . . . .
H11 H 0.835787 0.454081 0.720061 0.038 Uiso 1 1 calc R U . . .
C21 C 0.7362(5) 0.5182(3) 0.8343(13) 0.030(2) Uani 1 1 d . . . . .
C25 C 0.7076(6) 0.6064(4) 0.8693(13) 0.033(2) Uani 1 1 d . . . . .
H25 H 0.675950 0.635298 0.842432 0.040 Uiso 1 1 calc R U . . .
C3 C 0.4444(6) 0.3396(4) 0.4466(12) 0.033(2) Uani 1 1 d . . . . .
H3 H 0.426455 0.326444 0.345788 0.039 Uiso 1 1 calc R U . . .
C12 C 0.7191(5) 0.4699(3) 0.7489(14) 0.034(2) Uani 1 1 d . . . . .
C23 C 0.8220(5) 0.5682(4) 1.0151(12) 0.031(2) Uani 1 1 d . . . . .
H23 H 0.867656 0.570676 1.089368 0.037 Uiso 1 1 calc R U . . .
C15 C 0.8300(6) 0.3336(4) 0.4421(14) 0.046(3) Uani 1 1 d . . . . .
H15 H 0.779241 0.331161 0.383319 0.055 Uiso 1 1 calc R U . . .
C10 C 0.7711(5) 0.3963(3) 0.6214(14) 0.035(2) Uani 1 1 d . . . . .
C9 C 0.6919(6) 0.3785(4) 0.5913(14) 0.039(3) Uani 1 1 d . . . . .
H9 H 0.682285 0.347669 0.536619 0.047 Uiso 1 1 calc R U . . .
C8 C 0.6273(5) 0.4059(4) 0.6412(15) 0.042(3) Uani 1 1 d . . . . .
C13 C 0.6415(5) 0.4504(4) 0.7206(15) 0.042(3) Uani 1 1 d . . . . .
H13 H 0.597737 0.468464 0.757012 0.050 Uiso 1 1 calc R U . . .
C22 C 0.8022(6) 0.5231(4) 0.9415(14) 0.037(2) Uani 1 1 d . . . . .
H22 H 0.835084 0.494586 0.965572 0.045 Uiso 1 1 calc R U . . .
C5 C 0.5457(5) 0.3840(4) 0.6135(15) 0.040(3) Uani 1 1 d . . . . .
C7 C 0.4208(6) 0.3582(4) 0.7126(14) 0.041(3) Uani 1 1 d . . . . .
H7 H 0.386859 0.356846 0.796400 0.049 Uiso 1 1 calc R U . . .
C16 C 0.8928(6) 0.3051(4) 0.3986(14) 0.044(3) Uani 1 1 d . . . . .
H16 H 0.885590 0.283546 0.309267 0.053 Uiso 1 1 calc R U . . .
C6 C 0.4947(6) 0.3817(4) 0.7355(14) 0.045(3) Uani 1 1 d . . . . .
H6 H 0.510889 0.396511 0.834962 0.054 Uiso 1 1 calc R U . . .
C4 C 0.5212(6) 0.3625(4) 0.4716(14) 0.041(3) Uani 1 1 d . . . . .
H4 H 0.555814 0.362882 0.388713 0.050 Uiso 1 1 calc R U . . .
C28 C 0.0852(13) 0.1218(6) 0.780(3) 0.075(5) Uani 0.455(15) 1 d DG U P A 1
H28 H 0.034696 0.115882 0.722960 0.090 Uiso 0.455(15) 1 calc R U P A 1
O8 O 0.124(2) 0.1577(7) 0.739(3) 0.059(5) Uani 0.455(15) 1 d DG U P A 1
N4 N 0.1079(14) 0.0897(7) 0.901(3) 0.100(6) Uani 0.455(15) 1 d DG U P A 1
C30 C 0.057(2) 0.0481(13) 0.941(4) 0.137(10) Uani 0.455(15) 1 d DG U P A 1
H30A H 0.084027 0.029469 1.030532 0.205 Uiso 0.455(15) 1 calc R U P A 1
H30B H 0.005976 0.061080 0.970244 0.205 Uiso 0.455(15) 1 calc R U P A 1
H30C H 0.048180 0.025546 0.850085 0.205 Uiso 0.455(15) 1 calc R U P A 1
C32 C 0.1843(17) 0.0962(12) 0.994(4) 0.119(10) Uani 0.455(15) 1 d DG U P A 1
H32A H 0.190763 0.069977 1.074715 0.179 Uiso 0.455(15) 1 calc R U P A 1
H32B H 0.227981 0.093825 0.924400 0.179 Uiso 0.455(15) 1 calc R U P A 1
H32C H 0.185725 0.129339 1.044536 0.179 Uiso 0.455(15) 1 calc R U P A 1
C33 C 0.1285(11) 0.1251(6) 0.858(2) 0.089(5) Uani 0.545(15) 1 d DG U P A 2
H33 H 0.171417 0.128213 0.938181 0.107 Uiso 0.545(15) 1 calc R U P A 2
O9 O 0.1239(17) 0.1568(6) 0.753(3) 0.062(4) Uani 0.545(15) 1 d DG U P A 2
N4A N 0.0773(11) 0.0856(6) 0.870(2) 0.111(5) Uani 0.545(15) 1 d DG U P A 2
C31 C 0.088(2) 0.0498(11) 0.999(4) 0.133(9) Uani 0.545(15) 1 d DG U P A 2
H31A H 0.045103 0.024385 0.986128 0.200 Uiso 0.545(15) 1 calc R U P A 2
H31B H 0.139917 0.033336 0.997715 0.200 Uiso 0.545(15) 1 calc R U P A 2
H31C H 0.084678 0.067408 1.099268 0.200 Uiso 0.545(15) 1 calc R U P A 2
C29 C 0.0101(13) 0.0782(8) 0.751(3) 0.126(9) Uani 0.545(15) 1 d DG U P A 2
H29A H -0.020046 0.048251 0.778134 0.190 Uiso 0.545(15) 1 calc R U P A 2
H29B H -0.025050 0.107655 0.748797 0.190 Uiso 0.545(15) 1 calc R U P A 2
H29C H 0.030212 0.073575 0.647318 0.190 Uiso 0.545(15) 1 calc R U P A 2
C34 C 0.307(2) 0.0125(9) 1.187(3) 0.203(17) Uiso 0.75(2) 1 d G U P B 2
H34 H 0.337396 0.041004 1.162466 0.243 Uiso 0.75(2) 1 calc R U P B 2
O10 O 0.235(2) 0.0140(12) 1.147(4) 0.31(2) Uiso 0.75(2) 1 d G U P B 2
N1 N 0.3462(16) -0.0265(10) 1.263(3) 0.234(17) Uiso 0.75(2) 1 d DG U P B 2
C35 C 0.4320(17) -0.0248(17) 1.305(5) 0.33(3) Uiso 0.75(2) 1 d DG U P B 2
H35A H 0.449166 -0.056177 1.358628 0.496 Uiso 0.75(2) 1 calc R U P B 2
H35B H 0.460142 -0.020833 1.209605 0.496 Uiso 0.75(2) 1 calc R U P B 2
H35C H 0.444673 0.003647 1.376301 0.496 Uiso 0.75(2) 1 calc R U P B 2
C36 C 0.303(2) -0.0715(11) 1.304(5) 0.29(3) Uiso 0.75(2) 1 d DG U P B 2
H36A H 0.340781 -0.095426 1.357247 0.437 Uiso 0.75(2) 1 calc R U P B 2
H36B H 0.262052 -0.062440 1.373910 0.437 Uiso 0.75(2) 1 calc R U P B 2
H36C H 0.277583 -0.086897 1.207215 0.437 Uiso 0.75(2) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La01 O5 2.492(6) 1_455 ?
La01 O5 2.659(6) 4_466 ?
La01 O3 2.608(6) 2_646 ?
La01 O3 2.645(6) 3_667 ?
La01 O4 2.570(6) 3_667 ?
La01 O2 2.457(6) 4_566 ?
La01 O6 2.587(6) 4_466 ?
La01 O1 2.439(6) . ?
La01 C27 2.975(8) 3_667 ?
La01 C20 2.971(9) 4_466 ?
La01 O8 2.525(12) . ?
La01 O9 2.544(10) . ?
O5 C20 1.278(11) . ?
O3 C27 1.296(10) . ?
O4 C27 1.233(10) . ?
O2 C1 1.229(11) . ?
O6 C20 1.256(11) . ?
O1 C1 1.272(11) . ?
C27 C24 1.495(11) . ?
C1 C2 1.514(12) . ?
C24 C25 1.385(13) . ?
C24 C23 1.403(13) . ?
C18 H18 0.9500 . ?
C18 C17 1.376(13) . ?
C18 C19 1.390(12) . ?
C17 C20 1.499(12) . ?
C17 C16 1.409(13) . ?
C2 C3 1.374(13) . ?
C2 C7 1.373(14) . ?
C14 C19 1.382(12) . ?
C14 C15 1.402(14) . ?
C14 C10 1.488(12) . ?
C26 H26 0.9500 . ?
C26 C21 1.411(13) . ?
C26 C25 1.386(13) . ?
C19 H19 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.398(12) . ?
C11 C10 1.382(13) . ?
C21 C12 1.491(12) . ?
C21 C22 1.375(14) . ?
C25 H25 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.423(13) . ?
C12 C13 1.400(13) . ?
C23 H23 0.9500 . ?
C23 C22 1.380(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.373(14) . ?
C10 C9 1.411(13) . ?
C9 H9 0.9500 . ?
C9 C8 1.400(13) . ?
C8 C13 1.375(14) . ?
C8 C5 1.484(12) . ?
C13 H13 0.9500 . ?
C22 H22 0.9500 . ?
C5 C6 1.401(15) . ?
C5 C4 1.364(15) . ?
C7 H7 0.9500 . ?
C7 C6 1.385(13) . ?
C16 H16 0.9500 . ?
C6 H6 0.9500 . ?
C4 H4 0.9500 . ?
C28 H28 0.9500 . ?
C28 O8 1.2246 . ?
C28 N4 1.3636 . ?
N4 C30 1.4516 . ?
N4 C32 1.4555 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
C33 O9 1.2247 . ?
C33 N4A 1.3637 . ?
N4A C31 1.4521 . ?
N4A C29 1.4555 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C34 H34 0.9500 . ?
C34 O10 1.2244 . ?
C34 N1 1.3636 . ?
N1 C35 1.4519 . ?
N1 C36 1.4552 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

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
O5 La01 O5 121.7(2) 1_455 4_466 ?
O5 La01 O3 126.94(19) 1_455 3_667 ?
O5 La01 O3 69.62(19) 1_455 2_646 ?
O5 La01 O4 77.6(2) 1_455 3_667 ?
O5 La01 O6 72.2(2) 1_455 4_466 ?
O5 La01 C27 101.1(2) 1_455 3_667 ?
O5 La01 C27 78.5(2) 4_466 3_667 ?
O5 La01 C20 25.5(2) 4_466 4_466 ?
O5 La01 C20 96.9(2) 1_455 4_466 ?
O5 La01 O8 95.3(6) 1_455 . ?
O5 La01 O9 97.6(6) 1_455 . ?
O3 La01 O5 66.63(18) 3_667 4_466 ?
O3 La01 O5 138.05(19) 2_646 4_466 ?
O3 La01 O3 143.2(2) 2_646 3_667 ?
O3 La01 C27 142.4(2) 2_646 3_667 ?
O3 La01 C27 25.8(2) 3_667 3_667 ?
O3 La01 C20 85.2(2) 3_667 4_466 ?
O3 La01 C20 128.5(2) 2_646 4_466 ?
O4 La01 O5 85.8(2) 3_667 4_466 ?
O4 La01 O3 134.75(19) 3_667 2_646 ?
O4 La01 O3 49.66(19) 3_667 3_667 ?
O4 La01 O6 76.4(2) 3_667 4_466 ?
O4 La01 C27 24.3(2) 3_667 3_667 ?
O4 La01 C20 84.8(2) 3_667 4_466 ?
O2 La01 O5 82.6(2) 4_566 4_466 ?
O2 La01 O5 152.4(2) 4_566 1_455 ?
O2 La01 O3 83.54(19) 4_566 2_646 ?
O2 La01 O3 72.23(19) 4_566 3_667 ?
O2 La01 O4 120.3(2) 4_566 3_667 ?
O2 La01 O6 129.7(2) 4_566 4_466 ?
O2 La01 C27 96.2(2) 4_566 3_667 ?
O2 La01 C20 105.1(2) 4_566 4_466 ?
O2 La01 O8 80.4(7) 4_566 . ?
O2 La01 O9 79.1(6) 4_566 . ?
O6 La01 O5 49.56(19) 4_466 4_466 ?
O6 La01 O3 119.6(2) 4_466 2_646 ?
O6 La01 O3 97.2(2) 4_466 3_667 ?
O6 La01 C27 89.4(2) 4_466 3_667 ?
O6 La01 C20 24.9(2) 4_466 4_466 ?
O1 La01 O5 80.7(2) . 1_455 ?
O1 La01 O5 144.5(2) . 4_466 ?
O1 La01 O3 72.80(19) . 2_646 ?
O1 La01 O3 77.90(19) . 3_667 ?
O1 La01 O4 71.8(2) . 3_667 ?
O1 La01 O2 85.3(2) . 4_566 ?
O1 La01 O6 141.9(2) . 4_466 ?
O1 La01 C27 69.7(2) . 3_667 ?
O1 La01 C20 156.5(2) . 4_466 ?
O1 La01 O8 140.3(8) . . ?
O1 La01 O9 142.2(7) . . ?
C20 La01 C27 88.0(2) 4_466 3_667 ?
O8 La01 O5 69.8(8) . 4_466 ?
O8 La01 O3 130.6(6) . 3_667 ?
O8 La01 O3 69.0(8) . 2_646 ?
O8 La01 O4 146.2(9) . 3_667 ?
O8 La01 O6 70.0(9) . 4_466 ?
O8 La01 C27 148.3(8) . 3_667 ?
O8 La01 C20 63.1(9) . 4_466 ?
O9 La01 C20 61.3(7) . 4_466 ?
La01 O5 La01 111.3(2) 1_655 4_665 ?
C20 O5 La01 143.8(6) . 1_655 ?
C20 O5 La01 91.1(5) . 4_665 ?
La01 O3 La01 108.11(19) 2_656 3_667 ?
C27 O3 La01 91.4(5) . 3_667 ?
C27 O3 La01 126.1(5) . 2_656 ?
C27 O4 La01 96.6(5) . 3_667 ?
C1 O2 La01 139.9(6) . 4_565 ?
C20 O6 La01 94.9(5) . 4_665 ?
C1 O1 La01 142.8(6) . . ?
O3 C27 La01 62.7(4) . 3_667 ?
O3 C27 C24 119.0(8) . . ?
O4 C27 La01 59.1(4) . 3_667 ?
O4 C27 O3 120.1(7) . . ?
O4 C27 C24 120.9(8) . . ?
C24 C27 La01 164.7(6) . 3_667 ?
O2 C1 O1 125.2(8) . . ?
O2 C1 C2 119.1(8) . . ?
O1 C1 C2 115.7(8) . . ?
C25 C24 C27 122.0(8) . . ?
C25 C24 C23 119.9(8) . . ?
C23 C24 C27 117.8(8) . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(9) . . ?
C19 C18 H18 119.9 . . ?
C18 C17 C20 121.1(8) . . ?
C18 C17 C16 119.4(9) . . ?
C16 C17 C20 119.3(8) . . ?
O5 C20 La01 63.5(4) . 4_665 ?
O5 C20 C17 120.4(8) . . ?
O6 C20 La01 60.2(4) . 4_665 ?
O6 C20 O5 120.4(8) . . ?
O6 C20 C17 118.9(8) . . ?
C17 C20 La01 157.3(6) . 4_665 ?
C3 C2 C1 118.4(9) . . ?
C7 C2 C1 121.5(8) . . ?
C7 C2 C3 120.0(8) . . ?
C19 C14 C15 118.4(9) . . ?
C19 C14 C10 120.5(9) . . ?
C15 C14 C10 121.1(9) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C21 119.6(9) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 C18 121.1(9) . . ?
C14 C19 H19 119.5 . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.3(8) . . ?
C26 C21 C12 120.1(9) . . ?
C22 C21 C26 118.9(8) . . ?
C22 C21 C12 120.9(9) . . ?
C24 C25 C26 120.6(9) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.5(9) . . ?
C4 C3 H3 120.2 . . ?
C11 C12 C21 119.3(8) . . ?
C11 C12 C13 118.1(8) . . ?
C13 C12 C21 122.5(8) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 C24 118.9(9) . . ?
C22 C23 H23 120.5 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.1(10) . . ?
C16 C15 H15 119.5 . . ?
C11 C10 C14 121.6(8) . . ?
C11 C10 C9 118.0(8) . . ?
C9 C10 C14 120.4(8) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 C10 120.8(9) . . ?
C8 C9 H9 119.6 . . ?
C9 C8 C5 118.3(9) . . ?
C13 C8 C9 119.4(9) . . ?
C13 C8 C5 122.2(9) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 C12 121.4(9) . . ?
C8 C13 H13 119.3 . . ?
C21 C22 C23 122.1(9) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C6 C5 C8 120.8(10) . . ?
C4 C5 C8 120.4(9) . . ?
C4 C5 C6 118.7(9) . . ?
C2 C7 H7 119.8 . . ?
C2 C7 C6 120.4(9) . . ?
C6 C7 H7 119.8 . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.8(10) . . ?
C15 C16 H16 120.1 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.7(10) . . ?
C7 C6 H6 119.6 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(9) . . ?
C5 C4 H4 119.7 . . ?
O8 C28 H28 117.2 . . ?
O8 C28 N4 125.7 . . ?
N4 C28 H28 117.2 . . ?
C28 O8 La01 154.0(19) . . ?
C28 N4 C30 121.8 . . ?
C28 N4 C32 120.5 . . ?
C30 N4 C32 117.8 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C32 H32A 109.5 . . ?
N4 C32 H32B 109.5 . . ?
N4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O9 C33 H33 117.2 . . ?
O9 C33 N4A 125.6 . . ?
N4A C33 H33 117.2 . . ?
C33 O9 La01 128.0(11) . . ?
C33 N4A C31 121.7 . . ?
C33 N4A C29 120.5 . . ?
C31 N4A C29 117.7 . . ?
N4A C31 H31A 109.5 . . ?
N4A C31 H31B 109.5 . . ?
N4A C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4A C29 H29A 109.5 . . ?
N4A C29 H29B 109.5 . . ?
N4A C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O10 C34 H34 117.2 . . ?
O10 C34 N1 125.7 . . ?
N1 C34 H34 117.2 . . ?
C34 N1 C35 121.8 . . ?
C34 N1 C36 120.5 . . ?
C35 N1 C36 117.8 . . ?
N1 C35 H35A 109.5 . . ?
N1 C35 H35B 109.5 . . ?
N1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N1 C36 H36A 109.5 . . ?
N1 C36 H36B 109.5 . . ?
N1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

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
La01 O5 C20 La01 -129.8(9) 1_655 . . 4_665 ?
La01 O5 C20 O6 -109.5(10) 1_655 . . . ?
La01 O5 C20 O6 20.2(9) 4_665 . . . ?
La01 O5 C20 C17 75.7(12) 1_655 . . . ?
La01 O5 C20 C17 -154.5(7) 4_665 . . . ?
La01 O3 C27 La01 113.8(5) 2_656 . . 3_667 ?
La01 O3 C27 O4 98.7(8) 2_656 . . . ?
La01 O3 C27 O4 -15.1(8) 3_667 . . . ?
La01 O3 C27 C24 162.8(7) 3_667 . . . ?
La01 O3 C27 C24 -83.5(8) 2_656 . . . ?
La01 O4 C27 O3 15.6(8) 3_667 . . . ?
La01 O4 C27 C24 -162.2(7) 3_667 . . . ?
La01 O2 C1 O1 -7.6(15) 4_565 . . . ?
La01 O2 C1 C2 173.8(6) 4_565 . . . ?
La01 O6 C20 O5 -20.9(9) 4_665 . . . ?
La01 O6 C20 C17 153.9(7) 4_665 . . . ?
La01 O1 C1 O2 17.6(15) . . . . ?
La01 O1 C1 C2 -163.8(6) . . . . ?
La01 C27 C24 C25 80(3) 3_667 . . . ?
La01 C27 C24 C23 -107(2) 3_667 . . . ?
O3 C27 C24 C25 -12.1(13) . . . . ?
O3 C27 C24 C23 160.7(8) . . . . ?
O4 C27 C24 C25 165.7(9) . . . . ?
O4 C27 C24 C23 -21.5(12) . . . . ?
O2 C1 C2 C3 -15.2(13) . . . . ?
O2 C1 C2 C7 165.1(9) . . . . ?
O1 C1 C2 C3 166.0(8) . . . . ?
O1 C1 C2 C7 -13.6(13) . . . . ?
C27 C24 C25 C26 174.6(9) . . . . ?
C27 C24 C23 C22 -173.5(9) . . . . ?
C1 C2 C3 C4 -176.2(9) . . . . ?
C1 C2 C7 C6 178.0(10) . . . . ?
C24 C23 C22 C21 -0.4(15) . . . . ?
C18 C17 C20 La01 -87.0(19) . . . 4_665 ?
C18 C17 C20 O5 6.5(13) . . . . ?
C18 C17 C20 O6 -168.3(9) . . . . ?
C18 C17 C16 C15 -2.8(16) . . . . ?
C17 C18 C19 C14 -1.0(15) . . . . ?
C20 C17 C16 C15 -178.7(10) . . . . ?
C2 C3 C4 C5 -3.6(17) . . . . ?
C2 C7 C6 C5 -0.1(18) . . . . ?
C14 C15 C16 C17 1.1(18) . . . . ?
C14 C10 C9 C8 178.2(11) . . . . ?
C26 C21 C12 C11 138.2(10) . . . . ?
C26 C21 C12 C13 -44.0(16) . . . . ?
C26 C21 C22 C23 -0.1(15) . . . . ?
C19 C18 C17 C20 178.6(9) . . . . ?
C19 C18 C17 C16 2.8(14) . . . . ?
C19 C14 C15 C16 0.6(17) . . . . ?
C19 C14 C10 C11 27.9(16) . . . . ?
C19 C14 C10 C9 -151.1(11) . . . . ?
C11 C12 C13 C8 -2.4(19) . . . . ?
C11 C10 C9 C8 -0.9(18) . . . . ?
C21 C26 C25 C24 -2.4(15) . . . . ?
C21 C12 C13 C8 179.8(11) . . . . ?
C25 C24 C23 C22 -0.5(14) . . . . ?
C25 C26 C21 C12 -174.7(10) . . . . ?
C25 C26 C21 C22 1.5(15) . . . . ?
C3 C2 C7 C6 -1.6(16) . . . . ?
C12 C11 C10 C14 -178.9(10) . . . . ?
C12 C11 C10 C9 0.2(17) . . . . ?
C12 C21 C22 C23 176.1(10) . . . . ?
C23 C24 C25 C26 1.9(15) . . . . ?
C15 C14 C19 C18 -0.7(15) . . . . ?
C15 C14 C10 C11 -152.9(11) . . . . ?
C15 C14 C10 C9 28.1(16) . . . . ?
C10 C14 C19 C18 178.6(9) . . . . ?
C10 C14 C15 C16 -178.6(11) . . . . ?
C10 C11 C12 C21 179.3(11) . . . . ?
C10 C11 C12 C13 1.4(17) . . . . ?
C10 C9 C8 C13 -0.1(19) . . . . ?
C10 C9 C8 C5 -176.9(11) . . . . ?
C9 C8 C13 C12 2(2) . . . . ?
C9 C8 C5 C6 131.0(12) . . . . ?
C9 C8 C5 C4 -44.2(17) . . . . ?
C8 C5 C6 C7 -175.4(11) . . . . ?
C8 C5 C4 C3 177.3(10) . . . . ?
C13 C8 C5 C6 -45.7(18) . . . . ?
C13 C8 C5 C4 139.0(13) . . . . ?
C22 C21 C12 C11 -37.9(16) . . . . ?
C22 C21 C12 C13 139.8(11) . . . . ?
C5 C8 C13 C12 178.5(12) . . . . ?
C7 C2 C3 C4 3.4(15) . . . . ?
C16 C17 C20 La01 88.8(19) . . . 4_665 ?
C16 C17 C20 O5 -177.7(9) . . . . ?
C16 C17 C20 O6 7.5(13) . . . . ?
C6 C5 C4 C3 1.9(17) . . . . ?
C4 C5 C6 C7 0.0(18) . . . . ?
O8 C28 N4 C30 180.0 . . . . ?
O8 C28 N4 C32 0.0 . . . . ?
N4 C28 O8 La01 -77(3) . . . . ?
O9 C33 N4A C31 180.0 . . . . ?
O9 C33 N4A C29 0.0 . . . . ?
N4A C33 O9 La01 155.7(18) . . . . ?
O10 C34 N1 C35 180.0 . . . . ?
O10 C34 N1 C36 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 180 electrons were 
found in a volume of 929Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[C3H7NO] per formula unit 
which account for 160 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.486 -0.075 901.3 173.9 '4 DMF'
2 0.500 0.000 0.000 14.5 2.6 ?
3 0.500 0.500 0.500 14.5 2.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2024-04-19
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.181
_oxdiff_exptl_absorpt_empirical_full_min 0.866
_vrf_PLAT220_sx987               
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.3 Ratio 
RESPONSE: Coordinated DMFs have larger Ueq than the rest of the framework
;
_vrf_PLAT971_sx987               
;
PROBLEM: Check Calcd Resid. Dens.  1.70Ang From C16             3.58 eA-3  
RESPONSE: Remaining electron density is too close to C16 to be any 
chemically sensible group.
;
####################################################################### 
# 
# 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_sx869t_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2384451'
loop_
_audit_author_name
_audit_author_address
'Inigo J Vitorica Yrezabal'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2024-09-16 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-05-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 La N O7, 0.5(C3 H7 N O), 0.6[C3H7NO]'
_chemical_formula_sum            'C33.30 H29.70 La N2.10 O8.10'
_chemical_formula_weight         727.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.0013(6)
_cell_length_b                   27.7449(9)
_cell_length_c                   16.1774(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.287(4)
_cell_angle_gamma                90
_cell_volume                     6678.8(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12428
_cell_measurement_temperature    119.5(8)
_cell_measurement_theta_max      22.5670
_cell_measurement_theta_min      3.0780
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.857
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.125
_diffrn_reflns_av_unetI/netI     0.1741
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20073
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.124
_diffrn_reflns_theta_max         25.124
_diffrn_reflns_theta_min         2.810
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.5(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  54.00   1.00   20.00    --  -14.81  57.00 150.00   89
  2  ω    -77.00  -9.00   1.00   20.00    --  -14.81 132.00 158.68   68
  3  ω    -14.00  42.00   1.00   20.00    --   15.75  77.00-120.00   56
  4  ω    -53.00  37.00   1.00   20.00    --   15.75 -57.00-120.00   90
  5  ω     -6.00  85.00   1.00   20.00    --   15.75  57.00  30.00   91
  6  ω    -42.00  46.00   1.00   20.00    --   15.75 -77.00   0.00   88
  7  ω      9.00  78.00   1.00   20.00    --   15.75-132.00 142.55   69
  8  ω    -28.00  89.00   1.00   20.00    --   15.75  19.00 -30.00  117
  9  ω     -6.00  85.00   1.00   20.00    --   15.75  57.00 150.00   91
 10  ω    -91.00 -60.00   1.00   20.00    --  -14.81-178.00  60.00   31
 11  ω    -14.00  42.00   1.00   20.00    --   15.75  77.00  90.00   56
 12  ω    -14.00  42.00   1.00   20.00    --   15.75  77.00 -30.00   56
 13  ω      9.00  78.00   1.00   20.00    --   15.75-132.00  40.74   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0094341000
_diffrn_orient_matrix_UB_12      -0.0161307000
_diffrn_orient_matrix_UB_13      0.0317862000
_diffrn_orient_matrix_UB_21      -0.0359481000
_diffrn_orient_matrix_UB_22      -0.0100166000
_diffrn_orient_matrix_UB_23      -0.0273222000
_diffrn_orient_matrix_UB_31      0.0298584000
_diffrn_orient_matrix_UB_32      -0.0171268000
_diffrn_orient_matrix_UB_33      -0.0139686000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11572
_reflns_number_total             20073
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         3.750
_refine_diff_density_min         -1.907
_refine_diff_density_rms         0.228
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         20073
_refine_ls_number_restraints     685
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0807
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1310P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2073
_refine_ls_wR_factor_ref         0.2310
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.56715
 0.43285
2. Restrained distances
 N4-C65 \\sim N4-C66
 with sigma of 0.02
 N3-C63 \\sim N3-C64
 with sigma of 0.02
3. Restrained planarity
 C62, O15, N4, C65, C66
 with sigma of 0.1
 C61, O14, N3, C63, C64
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C62 \\sim O15 \\sim N4 \\sim C65 \\sim C66: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C61 \\sim O14 \\sim N3 \\sim C63 \\sim C64: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C62 \\sim O15 \\sim N4 \\sim C65 \\sim C66 \\sim C61 \\sim O14 \\sim N3 \\sim
C63 \\sim C64: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C14: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C62, O15, N4, C65, C66
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C61, O14, N3, C63, C64
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C61)=Sof(H61)=Sof(O14)=Sof(N3)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=1-FVAR(1)
 Sof(C62)=Sof(H62)=Sof(O15)=Sof(N4)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=FVAR(1)
7.a Free rotating group:
 C62(O15,N4,C65,C66), C61(O14,N3,C63,C64)
7.b Me refined with riding coordinates:
 C60(H60A,H60B,H60C), C59(H59A,H59B,H59C), C56(H56A,H56B,H56C), C57(H57A,H57B,
 H57C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C)
7.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C36(H36), C43(H43), C9(H9), C34(H34), C11(H11), C50(H50), C40(H40),
 C30(H30), C42(H42), C18(H18), C23(H23), C25(H25), C33(H33), C22(H22), C52(H52),
  C26(H26), C38(H38), C31(H31), C15(H15), C49(H49), C7(H7), C13(H13), C46(H46),
 C53(H53), C16(H16), C58(H58), C45(H45), C55(H55), C6(H6), C4(H4), C3(H3),
 C62(H62), C61(H61)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
La2 La 0.14462(5) 0.24809(3) 0.45654(6) 0.0171(2) Uani 1 1 d . . . . .
La1 La 0.82073(5) 0.76415(2) 0.29588(5) 0.0191(2) Uani 1 1 d . . . . .
O12 O -0.0583(6) 0.7376(3) 0.6896(6) 0.026(2) Uani 1 1 d . . . . .
O3 O -0.0561(6) 0.7408(3) 0.4106(6) 0.025(2) Uani 1 1 d . . . . .
O1 O 0.7468(6) 0.7244(3) 0.1674(6) 0.0239(19) Uani 1 1 d . . . . .
O6 O 0.1706(6) 0.3172(3) 0.0732(5) 0.0189(19) Uani 1 1 d . . . . .
O13 O 0.8606(6) 0.6757(3) 0.2849(6) 0.029(2) Uani 1 1 d . . . . .
O10 O 0.2541(6) 0.3366(3) 0.2759(6) 0.031(2) Uani 1 1 d . . . . .
O11 O -0.0520(7) 0.6769(3) 0.7826(6) 0.033(2) Uani 1 1 d . . . . .
O2 O 0.6921(6) 0.7230(3) 0.0363(6) 0.027(2) Uani 1 1 d . . . . .
O5 O 0.1704(6) 0.3463(3) -0.0532(5) 0.024(2) Uani 1 1 d . . . . .
O4 O -0.0517(6) 0.6802(3) 0.4973(6) 0.029(2) Uani 1 1 d . . . . .
O8 O 0.6588(6) 0.7641(3) 0.3358(5) 0.025(2) Uani 1 1 d . . . . .
O17 O -0.0043(6) 0.1998(3) 0.4469(6) 0.027(2) Uani 1 1 d . . . . .
O9 O 0.1996(6) 0.3197(3) 0.3933(6) 0.033(2) Uani 1 1 d . . . . .
C20 C 0.1779(9) 0.3527(4) 0.0225(8) 0.017(2) Uani 1 1 d . . . . .
C44 C 0.2524(9) 0.3981(4) 0.3789(8) 0.023(3) Uani 1 1 d . . . . .
C54 C -0.0246(9) 0.6986(5) 0.7205(9) 0.025(3) Uani 1 1 d . . . . .
C14 C 0.2402(9) 0.4926(4) 0.1242(8) 0.022(2) Uani 1 1 d . U . . .
C8 C 0.3731(9) 0.6083(5) 0.1869(8) 0.021(3) Uani 1 1 d . . . . .
C51 C 0.0525(9) 0.6757(5) 0.6829(9) 0.026(3) Uani 1 1 d . . . . .
C19 C 0.1915(9) 0.4605(4) 0.1645(8) 0.019(2) Uani 1 1 d . U . . .
H19 H 0.169447 0.469849 0.214581 0.023 Uiso 1 1 calc R U . . .
C29 C 0.6017(9) 0.7020(5) 0.4171(9) 0.026(3) Uani 1 1 d . . . . .
C32 C 0.4638(9) 0.6455(5) 0.4622(9) 0.026(3) Uani 1 1 d . . . . .
C10 C 0.2383(9) 0.6066(5) 0.2568(8) 0.023(3) Uani 1 1 d . . . . .
C35 C 0.3890(9) 0.6141(5) 0.4869(8) 0.022(3) Uani 1 1 d . . . . .
C17 C 0.1968(9) 0.4025(4) 0.0580(8) 0.025(3) Uani 1 1 d . U . . .
C36 C 0.3264(9) 0.6352(5) 0.5332(8) 0.027(3) Uani 1 1 d . . . . .
H36 H 0.334485 0.667900 0.550170 0.032 Uiso 1 1 calc R U . . .
C43 C 0.3083(9) 0.4302(4) 0.3438(9) 0.032(3) Uani 1 1 d . . . . .
H43 H 0.334927 0.420321 0.296336 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3198(8) 0.6285(5) 0.2398(9) 0.028(3) Uani 1 1 d . . . . .
H9 H 0.337682 0.658117 0.266248 0.034 Uiso 1 1 calc R U . . .
C12 C 0.2683(9) 0.5420(4) 0.1657(8) 0.022(3) Uani 1 1 d . . . . .
C34 C 0.5148(9) 0.7190(5) 0.4113(8) 0.028(3) Uani 1 1 d . . . . .
H34 H 0.502110 0.750703 0.390779 0.034 Uiso 1 1 calc R U . . .
C11 C 0.2136(8) 0.5642(4) 0.2183(8) 0.018(3) Uani 1 1 d . . . . .
H11 H 0.158521 0.549480 0.227309 0.021 Uiso 1 1 calc R U . . .
C41 C 0.2880(9) 0.4922(5) 0.4455(8) 0.025(3) Uani 1 1 d . . . . .
C50 C 0.1040(9) 0.7028(5) 0.6366(9) 0.027(3) Uani 1 1 d . . . . .
H50 H 0.093307 0.736423 0.631204 0.033 Uiso 1 1 calc R U . . .
C24 C 0.0505(9) 0.6763(5) 0.3956(8) 0.023(3) Uani 1 1 d . . . . .
C1 C 0.6866(9) 0.7122(5) 0.1118(9) 0.022(3) Uani 1 1 d . . . . .
C47 C 0.2358(8) 0.3479(4) 0.3473(9) 0.022(3) Uani 1 1 d . . . . .
C5 C 0.4553(9) 0.6329(5) 0.1661(9) 0.025(3) Uani 1 1 d . . . . .
C40 C 0.3795(10) 0.5682(5) 0.4633(10) 0.035(4) Uani 1 1 d . . . . .
H40 H 0.424575 0.553788 0.435170 0.041 Uiso 1 1 calc R U . . .
C30 C 0.6216(9) 0.6551(5) 0.4482(9) 0.027(3) Uani 1 1 d . . . . .
H30 H 0.681239 0.642962 0.453422 0.032 Uiso 1 1 calc R U . . .
C42 C 0.3257(9) 0.4743(4) 0.3743(8) 0.023(3) Uani 1 1 d . . . . .
H42 H 0.364523 0.494572 0.347963 0.028 Uiso 1 1 calc R U . . .
C18 C 0.1742(9) 0.4153(4) 0.1337(8) 0.024(3) Uani 1 1 d . U . . .
H18 H 0.145980 0.392444 0.165507 0.029 Uiso 1 1 calc R U . . .
C23 C 0.1012(9) 0.7039(5) 0.3463(9) 0.031(4) Uani 1 1 d . . . . .
H23 H 0.092338 0.737756 0.341793 0.038 Uiso 1 1 calc R U . . .
C27 C -0.0226(9) 0.6997(5) 0.4404(9) 0.025(3) Uani 1 1 d . . . . .
C25 C 0.0649(10) 0.6279(5) 0.4031(9) 0.029(3) Uani 1 1 d . . . . .
H25 H 0.033549 0.609845 0.440102 0.034 Uiso 1 1 calc R U . . .
C2 C 0.6079(9) 0.6830(4) 0.1313(9) 0.025(3) Uani 1 1 d . . . . .
C33 C 0.4480(9) 0.6922(4) 0.4336(8) 0.025(3) Uani 1 1 d . . . . .
H33 H 0.389026 0.705199 0.429794 0.030 Uiso 1 1 calc R U . . .
C22 C 0.1638(9) 0.6816(4) 0.3046(9) 0.027(3) Uani 1 1 d . . . . .
H22 H 0.198754 0.700401 0.271625 0.032 Uiso 1 1 calc R U . . .
C52 C 0.0710(9) 0.6273(4) 0.6945(9) 0.028(3) Uani 1 1 d . . . . .
H52 H 0.039016 0.609245 0.731116 0.034 Uiso 1 1 calc R U . . .
C28 C 0.6763(9) 0.7310(5) 0.3882(9) 0.027(3) Uani 1 1 d . . . . .
C37 C 0.2540(10) 0.6105(5) 0.5548(9) 0.031(3) Uani 1 1 d . . . . .
N1 N -0.1195(9) 0.1643(5) 0.5053(8) 0.046(3) Uani 1 1 d . . . . .
C39 C 0.3033(9) 0.5399(4) 0.4789(9) 0.026(3) Uani 1 1 d . . . . .
C26 C 0.1231(10) 0.6052(5) 0.3588(9) 0.032(4) Uani 1 1 d . . . . .
H26 H 0.127799 0.571079 0.360957 0.038 Uiso 1 1 calc R U . . .
C38 C 0.2446(10) 0.5627(5) 0.5277(9) 0.031(3) Uani 1 1 d . . . . .
H38 H 0.195622 0.544541 0.543167 0.037 Uiso 1 1 calc R U . . .
C31 C 0.5512(9) 0.6268(5) 0.4711(8) 0.024(3) Uani 1 1 d . . . . .
H31 H 0.562711 0.595178 0.492543 0.029 Uiso 1 1 calc R U . . .
O7 O 0.7588(6) 0.7189(3) 0.4145(6) 0.025(2) Uani 1 1 d . . . . .
C15 C 0.2630(9) 0.4809(4) 0.0473(8) 0.026(3) Uani 1 1 d . U . . .
H15 H 0.294615 0.503272 0.017533 0.031 Uiso 1 1 calc R U . . .
C49 C 0.1723(9) 0.6819(5) 0.5968(8) 0.025(3) Uani 1 1 d . . . . .
H49 H 0.208360 0.701604 0.566229 0.030 Uiso 1 1 calc R U . . .
C48 C 0.1870(10) 0.6335(5) 0.6020(9) 0.030(3) Uani 1 1 d . . . . .
C7 C 0.5977(11) 0.6701(5) 0.2114(10) 0.037(4) Uani 1 1 d . . . . .
H7 H 0.643867 0.677305 0.255464 0.045 Uiso 1 1 calc R U . . .
C21 C 0.1771(9) 0.6317(4) 0.3095(9) 0.025(3) Uani 1 1 d . . . . .
C13 C 0.3428(8) 0.5638(4) 0.1488(8) 0.021(3) Uani 1 1 d . . . . .
H13 H 0.377108 0.549192 0.110044 0.025 Uiso 1 1 calc R U . . .
C46 C 0.2320(10) 0.4579(5) 0.4809(10) 0.036(4) Uani 1 1 d . . . . .
H46 H 0.207552 0.466612 0.530158 0.044 Uiso 1 1 calc R U . . .
C53 C 0.1354(10) 0.6043(5) 0.6539(9) 0.034(3) Uani 1 1 d . . . . .
H53 H 0.145413 0.570561 0.659810 0.040 Uiso 1 1 calc R U . . .
N2 N 0.8967(11) 0.6031(5) 0.2307(10) 0.068(4) Uani 1 1 d . . . . .
C16 C 0.2395(9) 0.4361(4) 0.0132(9) 0.027(3) Uani 1 1 d . U . . .
H16 H 0.252860 0.428384 -0.041084 0.032 Uiso 1 1 calc R U . . .
C58 C -0.0367(11) 0.1795(5) 0.5052(10) 0.040(4) Uani 1 1 d . . . . .
H58 H 0.003072 0.174408 0.555047 0.048 Uiso 1 1 calc R U . . .
C45 C 0.2120(9) 0.4137(5) 0.4479(9) 0.028(3) Uani 1 1 d . . . . .
H45 H 0.170908 0.393354 0.471426 0.034 Uiso 1 1 calc R U . . .
C55 C 0.9034(13) 0.6496(6) 0.2353(11) 0.053(5) Uani 1 1 d . . . . .
H55 H 0.941184 0.665523 0.201011 0.064 Uiso 1 1 calc R U . . .
C6 C 0.5196(9) 0.6463(5) 0.2285(9) 0.032(3) Uani 1 1 d . . . . .
H6 H 0.511603 0.639504 0.284684 0.039 Uiso 1 1 calc R U . . .
C4 C 0.4681(11) 0.6424(6) 0.0853(9) 0.044(4) Uani 1 1 d . . . . .
H4 H 0.424495 0.632440 0.040839 0.053 Uiso 1 1 calc R U . . .
C3 C 0.5466(11) 0.6674(6) 0.0679(10) 0.044(4) Uani 1 1 d . . . . .
H3 H 0.556087 0.673109 0.011757 0.053 Uiso 1 1 calc R U . . .
C60 C -0.1513(15) 0.1438(8) 0.5803(12) 0.096(8) Uani 1 1 d . . . . .
H60A H -0.214656 0.134747 0.567650 0.144 Uiso 1 1 calc R U . . .
H60B H -0.115534 0.115260 0.598191 0.144 Uiso 1 1 calc R U . . .
H60C H -0.144736 0.167886 0.625063 0.144 Uiso 1 1 calc R U . . .
C59 C -0.1832(13) 0.1685(7) 0.4313(11) 0.067(6) Uani 1 1 d . . . . .
H59A H -0.241363 0.155538 0.442186 0.101 Uiso 1 1 calc R U . . .
H59B H -0.190106 0.202482 0.415334 0.101 Uiso 1 1 calc R U . . .
H59C H -0.161505 0.150262 0.385940 0.101 Uiso 1 1 calc R U . . .
C56 C 0.9459(15) 0.5762(7) 0.1794(14) 0.105(8) Uani 1 1 d . . . . .
H56A H 0.931829 0.541927 0.184482 0.158 Uiso 1 1 calc R U . . .
H56B H 0.930185 0.586460 0.121436 0.158 Uiso 1 1 calc R U . . .
H56C H 1.010281 0.581353 0.196291 0.158 Uiso 1 1 calc R U . . .
C57 C 0.8409(16) 0.5770(7) 0.2928(17) 0.119(9) Uani 1 1 d . . . . .
H57A H 0.841336 0.542211 0.282655 0.179 Uiso 1 1 calc R U . . .
H57B H 0.867560 0.583680 0.350129 0.179 Uiso 1 1 calc R U . . .
H57C H 0.778874 0.588863 0.284448 0.179 Uiso 1 1 calc R U . . .
C62 C 0.4002(11) 0.7409(5) 0.6930(11) 0.111(10) Uiso 0.761(15) 1 d G U P A 1
H62 H 0.427778 0.761481 0.656821 0.133 Uiso 0.761(15) 1 calc R U P A 1
O15 O 0.3311(12) 0.7553(6) 0.7177(14) 0.133(9) Uiso 0.761(15) 1 d G U P A 1
N4 N 0.4411(9) 0.6978(5) 0.7130(8) 0.067(6) Uiso 0.761(15) 1 d DG U P A 1
C65 C 0.5233(11) 0.6838(7) 0.6807(13) 0.058(7) Uiso 0.761(15) 1 d DG U P A 1
H65A H 0.541967 0.651792 0.702106 0.086 Uiso 0.761(15) 1 calc R U P A 1
H65B H 0.512674 0.682776 0.619691 0.086 Uiso 0.761(15) 1 calc R U P A 1
H65C H 0.570662 0.707232 0.698496 0.086 Uiso 0.761(15) 1 calc R U P A 1
C66 C 0.4031(15) 0.6642(7) 0.7681(16) 0.117(12) Uiso 0.761(15) 1 d DG U P A 1
H66A H 0.440872 0.635340 0.775624 0.176 Uiso 0.761(15) 1 calc R U P A 1
H66B H 0.400362 0.679560 0.822297 0.176 Uiso 0.761(15) 1 calc R U P A 1
H66C H 0.342317 0.655095 0.743534 0.176 Uiso 0.761(15) 1 calc R U P A 1
C61 C 0.405(4) 0.7560(17) 0.601(3) 0.077(17) Uiso 0.239(15) 1 d G U P A 2
H61 H 0.440410 0.765482 0.559526 0.092 Uiso 0.239(15) 1 calc R U P A 2
O14 O 0.330(4) 0.774(2) 0.599(4) 0.19(3) Uiso 0.239(15) 1 d G U P A 2
N3 N 0.442(3) 0.7237(15) 0.659(3) 0.088(13) Uiso 0.239(15) 1 d DG U P A 2
C63 C 0.532(3) 0.704(2) 0.658(4) 0.037(16) Uiso 0.239(15) 1 d DG U P A 2
H63A H 0.546072 0.681913 0.704038 0.056 Uiso 0.239(15) 1 calc R U P A 2
H63B H 0.534234 0.687427 0.604779 0.056 Uiso 0.239(15) 1 calc R U P A 2
H63C H 0.575360 0.730856 0.662601 0.056 Uiso 0.239(15) 1 calc R U P A 2
C64 C 0.392(4) 0.707(3) 0.726(4) 0.13(2) Uiso 0.239(15) 1 d DG U P A 2
H64A H 0.428610 0.684438 0.761285 0.193 Uiso 0.239(15) 1 calc R U P A 2
H64B H 0.377467 0.735133 0.758991 0.193 Uiso 0.239(15) 1 calc R U P A 2
H64C H 0.336331 0.691704 0.701174 0.193 Uiso 0.239(15) 1 calc R U P A 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
La2 O12 2.578(10) 3_566 ?
La2 O3 2.684(9) 3_566 ?
La2 O1 2.817(9) 2_645 ?
La2 O6 2.608(8) 4_566 ?
La2 O2 2.534(9) 2_645 ?
La2 O5 2.654(8) 4_566 ?
La2 O4 2.593(9) 3_566 ?
La2 O17 2.592(8) . ?
La2 O9 2.427(9) . ?
La2 C20 3.012(12) 4_566 ?
La2 C27 3.000(13) 3_566 ?
La2 O7 2.554(10) 3_666 ?
La1 O12 2.653(9) 4_675 ?
La1 O3 2.531(9) 1_655 ?
La1 O1 2.486(10) . ?
La1 O6 2.569(8) 2_655 ?
La1 O13 2.537(8) . ?
La1 O10 2.514(9) 2_655 ?
La1 O11 2.544(9) 4_675 ?
La1 O8 2.592(8) . ?
La1 C54 2.943(14) 4_675 ?
La1 C28 2.931(13) . ?
La1 O7 2.563(9) . ?
O12 C54 1.269(15) . ?
O3 C27 1.314(15) . ?
O1 C1 1.237(16) . ?
O6 C20 1.296(13) . ?
O13 C55 1.308(17) . ?
O10 C47 1.260(15) . ?
O11 C54 1.284(15) . ?
O2 C1 1.272(15) . ?
O5 C20 1.228(14) . ?
O4 C27 1.197(15) . ?
O8 C28 1.256(16) . ?
O17 C58 1.249(16) . ?
O9 C47 1.250(14) . ?
C20 C17 1.508(17) . ?
C44 C43 1.393(17) . ?
C44 C47 1.493(17) . ?
C44 C45 1.405(17) . ?
C54 C51 1.513(18) . ?
C14 C19 1.368(16) . ?
C14 C12 1.561(17) . ?
C14 C15 1.370(17) . ?
C8 C9 1.364(17) . ?
C8 C5 1.484(18) . ?
C8 C13 1.430(17) . ?
C51 C50 1.367(18) . ?
C51 C52 1.381(17) . ?
C19 H19 0.9500 . ?
C19 C18 1.362(16) . ?
C29 C34 1.379(18) . ?
C29 C30 1.415(18) . ?
C29 C28 1.500(18) . ?
C32 C35 1.514(18) . ?
C32 C33 1.386(18) . ?
C32 C31 1.400(19) . ?
C10 C9 1.422(17) . ?
C10 C11 1.361(17) . ?
C10 C21 1.499(17) . ?
C35 C36 1.402(18) . ?
C35 C40 1.331(18) . ?
C17 C18 1.359(17) . ?
C17 C16 1.386(17) . ?
C36 H36 0.9500 . ?
C36 C37 1.368(18) . ?
C43 H43 0.9500 . ?
C43 C42 1.332(17) . ?
C9 H9 0.9500 . ?
C12 C11 1.399(16) . ?
C12 C13 1.328(16) . ?
C34 H34 0.9500 . ?
C34 C33 1.335(17) . ?
C11 H11 0.9500 . ?
C41 C42 1.435(17) . ?
C41 C39 1.437(18) . ?
C41 C46 1.437(18) . ?
C50 H50 0.9500 . ?
C50 C49 1.401(17) . ?
C24 C23 1.397(17) . ?
C24 C27 1.534(18) . ?
C24 C25 1.362(18) . ?
C1 C2 1.497(17) . ?
C5 C6 1.357(19) . ?
C5 C4 1.371(18) . ?
C40 H40 0.9500 . ?
C40 C39 1.435(18) . ?
C30 H30 0.9500 . ?
C30 C31 1.403(17) . ?
C42 H42 0.9500 . ?
C18 H18 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.372(17) . ?
C25 H25 0.9500 . ?
C25 C26 1.354(17) . ?
C2 C7 1.371(19) . ?
C2 C3 1.360(19) . ?
C33 H33 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.399(17) . ?
C52 H52 0.9500 . ?
C52 C53 1.390(18) . ?
C28 O7 1.300(16) . ?
C37 C38 1.398(18) . ?
C37 C48 1.481(18) . ?
N1 C58 1.312(19) . ?
N1 C60 1.473(19) . ?
N1 C59 1.44(2) . ?
C39 C38 1.405(18) . ?
C26 H26 0.9500 . ?
C26 C21 1.414(17) . ?
C38 H38 0.9500 . ?
C31 H31 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.386(17) . ?
C49 H49 0.9500 . ?
C49 C48 1.362(18) . ?
C48 C53 1.460(19) . ?
C7 H7 0.9500 . ?
C7 C6 1.404(19) . ?
C13 H13 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.355(18) . ?
C53 H53 0.9500 . ?
N2 C55 1.297(19) . ?
N2 C56 1.39(2) . ?
N2 C57 1.56(2) . ?
C16 H16 0.9500 . ?
C58 H58 0.9500 . ?
C45 H45 0.9500 . ?
C55 H55 0.9500 . ?
C6 H6 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.424(19) . ?
C3 H3 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C62 H62 0.9500 . ?
C62 O15 1.2249 . ?
C62 N4 1.3633 . ?
N4 C65 1.4519 . ?
N4 C66 1.4552 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C61 H61 0.9500 . ?
C61 O14 1.2244 . ?
C61 N3 1.3632 . ?
N3 C63 1.4525 . ?
N3 C64 1.4554 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?

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
O12 La2 O3 118.4(3) 3_566 3_566 ?
O12 La2 O1 69.6(3) 3_566 2_645 ?
O12 La2 O6 141.4(3) 3_566 4_566 ?
O12 La2 O5 99.1(3) 3_566 4_566 ?
O12 La2 O4 85.4(3) 3_566 3_566 ?
O12 La2 O17 72.3(3) 3_566 . ?
O12 La2 C20 120.6(3) 3_566 4_566 ?
O12 La2 C27 99.5(3) 3_566 3_566 ?
O3 La2 O1 170.5(3) 3_566 2_645 ?
O3 La2 C20 84.3(3) 3_566 4_566 ?
O3 La2 C27 26.0(3) 3_566 3_566 ?
O1 La2 C20 87.1(3) 2_645 4_566 ?
O1 La2 C27 163.1(3) 2_645 3_566 ?
O6 La2 O3 62.9(3) 4_566 3_566 ?
O6 La2 O1 107.8(3) 4_566 2_645 ?
O6 La2 O5 49.4(2) 4_566 4_566 ?
O6 La2 C20 25.4(3) 4_566 4_566 ?
O6 La2 C27 88.8(3) 4_566 3_566 ?
O2 La2 O12 117.0(3) 2_645 3_566 ?
O2 La2 O3 124.6(3) 2_645 3_566 ?
O2 La2 O1 47.6(3) 2_645 2_645 ?
O2 La2 O6 73.8(3) 2_645 4_566 ?
O2 La2 O5 65.5(3) 2_645 4_566 ?
O2 La2 O4 138.5(3) 2_645 3_566 ?
O2 La2 O17 133.0(3) 2_645 . ?
O2 La2 C20 67.2(3) 2_645 4_566 ?
O2 La2 C27 139.5(3) 2_645 3_566 ?
O2 La2 O7 67.4(3) 2_645 3_666 ?
O5 La2 O3 104.6(3) 4_566 3_566 ?
O5 La2 O1 68.0(2) 4_566 2_645 ?
O5 La2 C20 24.0(3) 4_566 4_566 ?
O5 La2 C27 127.8(3) 4_566 3_566 ?
O4 La2 O3 48.9(3) 3_566 3_566 ?
O4 La2 O1 139.9(3) 3_566 2_645 ?
O4 La2 O6 111.2(3) 3_566 4_566 ?
O4 La2 O5 149.5(3) 3_566 4_566 ?
O4 La2 C20 133.0(3) 3_566 4_566 ?
O4 La2 C27 23.3(3) 3_566 3_566 ?
O17 La2 O3 66.3(3) . 3_566 ?
O17 La2 O1 114.1(3) . 2_645 ?
O17 La2 O6 74.5(3) . 4_566 ?
O17 La2 O5 67.5(3) . 4_566 ?
O17 La2 O4 85.6(3) . 3_566 ?
O17 La2 C20 69.2(3) . 4_566 ?
O17 La2 C27 72.6(3) . 3_566 ?
O9 La2 O12 69.2(3) . 3_566 ?
O9 La2 O3 118.2(3) . 3_566 ?
O9 La2 O1 68.5(3) . 2_645 ?
O9 La2 O6 147.8(3) . 4_566 ?
O9 La2 O2 82.3(3) . 2_645 ?
O9 La2 O5 136.3(3) . 4_566 ?
O9 La2 O4 73.5(3) . 3_566 ?
O9 La2 O17 137.2(3) . . ?
O9 La2 C20 149.3(3) . 4_566 ?
O9 La2 C27 95.9(3) . 3_566 ?
O9 La2 O7 82.2(3) . 3_666 ?
C27 La2 C20 109.7(4) 3_566 4_566 ?
O7 La2 O12 149.4(3) 3_666 3_566 ?
O7 La2 O3 65.9(3) 3_666 3_566 ?
O7 La2 O1 110.2(3) 3_666 2_645 ?
O7 La2 O6 68.9(3) 3_666 4_566 ?
O7 La2 O5 109.3(3) 3_666 4_566 ?
O7 La2 O4 76.1(3) 3_666 3_566 ?
O7 La2 O17 129.0(3) 3_666 . ?
O7 La2 C20 89.5(3) 3_666 4_566 ?
O7 La2 C27 72.3(3) 3_666 3_566 ?
O12 La1 La2 129.5(2) 4_675 3_666 ?
O12 La1 C54 25.5(3) 4_675 4_675 ?
O12 La1 C28 159.2(3) 4_675 . ?
O3 La1 La2 41.6(2) 1_655 3_666 ?
O3 La1 O12 88.6(3) 1_655 4_675 ?
O3 La1 O6 65.6(3) 1_655 2_655 ?
O3 La1 O13 69.3(3) 1_655 . ?
O3 La1 O11 75.0(3) 1_655 4_675 ?
O3 La1 O8 115.9(3) 1_655 . ?
O3 La1 C54 81.6(3) 1_655 4_675 ?
O3 La1 C28 93.7(3) 1_655 . ?
O3 La1 O7 68.0(3) 1_655 . ?
O1 La1 La2 142.1(2) . 3_666 ?
O1 La1 O12 73.7(3) . 4_675 ?
O1 La1 O3 134.9(3) . 1_655 ?
O1 La1 O6 156.1(3) . 2_655 ?
O1 La1 O13 66.2(3) . . ?
O1 La1 O10 81.0(3) . 2_655 ?
O1 La1 O11 118.3(3) . 4_675 ?
O1 La1 O8 82.8(3) . . ?
O1 La1 C54 95.8(3) . 4_675 ?
O1 La1 C28 90.4(3) . . ?
O1 La1 O7 104.1(3) . . ?
O6 La1 La2 40.00(18) 2_655 3_666 ?
O6 La1 O12 125.3(3) 2_655 4_675 ?
O6 La1 O8 75.3(3) 2_655 . ?
O6 La1 C54 100.4(3) 2_655 4_675 ?
O6 La1 C28 73.9(3) 2_655 . ?
O13 La1 La2 89.2(2) . 3_666 ?
O13 La1 O12 75.5(3) . 4_675 ?
O13 La1 O6 128.6(3) . 2_655 ?
O13 La1 O11 115.5(3) . 4_675 ?
O13 La1 O8 104.7(3) . . ?
O13 La1 C54 96.0(3) . 4_675 ?
O13 La1 C28 85.9(3) . . ?
O13 La1 O7 71.9(3) . . ?
O10 La1 La2 121.7(2) 2_655 3_666 ?
O10 La1 O12 91.0(3) 2_655 4_675 ?
O10 La1 O3 141.7(3) 2_655 1_655 ?
O10 La1 O6 84.0(3) 2_655 2_655 ?
O10 La1 O13 146.8(3) 2_655 . ?
O10 La1 O11 75.1(3) 2_655 4_675 ?
O10 La1 O8 74.8(3) 2_655 . ?
O10 La1 C54 81.8(3) 2_655 4_675 ?
O10 La1 C28 99.9(4) 2_655 . ?
O10 La1 O7 123.7(3) 2_655 . ?
O11 La1 La2 97.8(2) 4_675 3_666 ?
O11 La1 O12 51.3(3) 4_675 4_675 ?
O11 La1 O6 75.0(3) 4_675 2_655 ?
O11 La1 O8 139.3(3) 4_675 . ?
O11 La1 C54 25.8(3) 4_675 4_675 ?
O11 La1 C28 148.9(3) 4_675 . ?
O11 La1 O7 136.5(3) 4_675 . ?
O8 La1 La2 75.9(2) . 3_666 ?
O8 La1 O12 154.3(3) . 4_675 ?
O8 La1 C54 156.5(3) . 4_675 ?
O8 La1 C28 25.4(3) . . ?
C54 La1 La2 115.9(3) 4_675 3_666 ?
C28 La1 La2 58.1(3) . 3_666 ?
C28 La1 C54 173.8(4) . 4_675 ?
O7 La1 La2 38.7(2) . 3_666 ?
O7 La1 O12 144.9(3) . 4_675 ?
O7 La1 O6 69.4(3) . 2_655 ?
O7 La1 O8 51.2(3) . . ?
O7 La1 C54 149.5(3) . 4_675 ?
O7 La1 C28 26.3(3) . . ?
La2 O12 La1 107.0(3) 3_566 4_476 ?
C54 O12 La2 128.4(9) . 3_566 ?
C54 O12 La1 90.1(8) . 4_476 ?
La1 O3 La2 99.7(3) 1_455 3_566 ?
C27 O3 La2 90.6(7) . 3_566 ?
C27 O3 La1 134.5(8) . 1_455 ?
La1 O1 La2 104.7(3) . 2_655 ?
C1 O1 La2 88.9(8) . 2_655 ?
C1 O1 La1 159.3(8) . . ?
La1 O6 La2 100.7(2) 2_645 4_565 ?
C20 O6 La2 95.0(7) . 4_565 ?
C20 O6 La1 163.3(8) . 2_645 ?
C55 O13 La1 135.8(10) . . ?
C47 O10 La1 119.0(8) . 2_645 ?
C54 O11 La1 94.7(8) . 4_476 ?
C1 O2 La2 101.6(8) . 2_655 ?
C20 O5 La2 94.6(7) . 4_565 ?
C27 O4 La2 97.8(8) . 3_566 ?
C28 O8 La1 92.6(8) . . ?
C58 O17 La2 127.1(10) . . ?
C47 O9 La2 163.7(8) . . ?
O6 C20 La2 59.6(6) . 4_565 ?
O6 C20 C17 118.8(11) . . ?
O5 C20 La2 61.4(6) . 4_565 ?
O5 C20 O6 121.0(11) . . ?
O5 C20 C17 120.2(11) . . ?
C17 C20 La2 178.0(10) . 4_565 ?
C43 C44 C47 122.7(12) . . ?
C43 C44 C45 118.0(12) . . ?
C45 C44 C47 119.3(12) . . ?
O12 C54 La1 64.4(7) . 4_476 ?
O12 C54 O11 123.8(12) . . ?
O12 C54 C51 119.1(12) . . ?
O11 C54 La1 59.5(7) . 4_476 ?
O11 C54 C51 117.0(12) . . ?
C51 C54 La1 175.7(9) . 4_476 ?
C19 C14 C12 119.9(11) . . ?
C19 C14 C15 119.2(12) . . ?
C15 C14 C12 120.9(11) . . ?
C9 C8 C5 121.7(12) . . ?
C9 C8 C13 116.4(12) . . ?
C13 C8 C5 121.8(11) . . ?
C50 C51 C54 120.3(12) . . ?
C50 C51 C52 119.4(12) . . ?
C52 C51 C54 120.3(12) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.9(12) . . ?
C18 C19 H19 119.6 . . ?
C34 C29 C30 119.6(12) . . ?
C34 C29 C28 122.2(12) . . ?
C30 C29 C28 118.2(12) . . ?
C33 C32 C35 121.6(12) . . ?
C33 C32 C31 120.0(12) . . ?
C31 C32 C35 118.4(12) . . ?
C9 C10 C21 121.0(11) . . ?
C11 C10 C9 118.0(11) . . ?
C11 C10 C21 120.8(11) . . ?
C36 C35 C32 118.0(12) . . ?
C40 C35 C32 122.0(12) . . ?
C40 C35 C36 119.9(13) . . ?
C18 C17 C20 121.8(11) . . ?
C18 C17 C16 118.6(12) . . ?
C16 C17 C20 119.6(11) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 C35 122.3(13) . . ?
C37 C36 H36 118.9 . . ?
C44 C43 H43 118.8 . . ?
C42 C43 C44 122.4(13) . . ?
C42 C43 H43 118.8 . . ?
C8 C9 C10 122.3(12) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C11 C12 C14 120.1(11) . . ?
C13 C12 C14 120.0(11) . . ?
C13 C12 C11 119.9(12) . . ?
C29 C34 H34 119.1 . . ?
C33 C34 C29 121.8(13) . . ?
C33 C34 H34 119.1 . . ?
C10 C11 C12 120.9(11) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C42 C41 C39 124.1(12) . . ?
C42 C41 C46 113.5(12) . . ?
C39 C41 C46 122.4(12) . . ?
C51 C50 H50 119.2 . . ?
C51 C50 C49 121.5(13) . . ?
C49 C50 H50 119.2 . . ?
C23 C24 C27 120.8(12) . . ?
C25 C24 C23 120.0(12) . . ?
C25 C24 C27 119.2(12) . . ?
O1 C1 La2 67.2(7) . 2_655 ?
O1 C1 O2 120.2(12) . . ?
O1 C1 C2 121.1(13) . . ?
O2 C1 La2 54.3(6) . 2_655 ?
O2 C1 C2 118.6(13) . . ?
C2 C1 La2 164.5(9) . 2_655 ?
O10 C47 C44 119.9(11) . . ?
O9 C47 O10 123.5(12) . . ?
O9 C47 C44 116.5(12) . . ?
C6 C5 C8 119.4(12) . . ?
C6 C5 C4 119.0(13) . . ?
C4 C5 C8 121.7(13) . . ?
C35 C40 H40 119.0 . . ?
C35 C40 C39 122.1(13) . . ?
C39 C40 H40 119.0 . . ?
C29 C30 H30 120.7 . . ?
C31 C30 C29 118.6(12) . . ?
C31 C30 H30 120.7 . . ?
C43 C42 C41 122.5(12) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C19 C18 H18 119.6 . . ?
C17 C18 C19 120.9(12) . . ?
C17 C18 H18 119.6 . . ?
C24 C23 H23 120.4 . . ?
C22 C23 C24 119.3(12) . . ?
C22 C23 H23 120.4 . . ?
O3 C27 La2 63.4(6) . 3_566 ?
O3 C27 C24 117.2(12) . . ?
O4 C27 La2 58.9(7) . 3_566 ?
O4 C27 O3 121.0(12) . . ?
O4 C27 C24 121.7(12) . . ?
C24 C27 La2 172.0(10) . 3_566 ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.1(13) . . ?
C26 C25 H25 119.4 . . ?
C7 C2 C1 121.7(13) . . ?
C3 C2 C1 119.4(13) . . ?
C3 C2 C7 118.9(13) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(13) . . ?
C34 C33 H33 119.7 . . ?
C23 C22 H22 119.3 . . ?
C23 C22 C21 121.4(12) . . ?
C21 C22 H22 119.3 . . ?
C51 C52 H52 119.3 . . ?
C51 C52 C53 121.5(13) . . ?
C53 C52 H52 119.3 . . ?
O8 C28 La1 62.1(7) . . ?
O8 C28 C29 120.1(13) . . ?
O8 C28 O7 121.2(12) . . ?
C29 C28 La1 163.0(9) . . ?
O7 C28 La1 60.9(7) . . ?
O7 C28 C29 118.5(12) . . ?
C36 C37 C38 116.6(13) . . ?
C36 C37 C48 121.8(12) . . ?
C38 C37 C48 121.6(12) . . ?
C58 N1 C60 122.0(16) . . ?
C58 N1 C59 120.2(14) . . ?
C59 N1 C60 117.8(15) . . ?
C40 C39 C41 122.1(12) . . ?
C38 C39 C41 122.9(12) . . ?
C38 C39 C40 115.0(12) . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C21 120.7(13) . . ?
C21 C26 H26 119.6 . . ?
C37 C38 C39 123.9(13) . . ?
C37 C38 H38 118.1 . . ?
C39 C38 H38 118.1 . . ?
C32 C31 C30 119.4(12) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
La2 O7 La1 102.4(3) 3_666 . ?
C28 O7 La2 126.3(8) . 3_666 ?
C28 O7 La1 92.8(8) . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(12) . . ?
C16 C15 H15 120.2 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 C50 120.0(13) . . ?
C48 C49 H49 120.0 . . ?
C49 C48 C37 120.6(13) . . ?
C49 C48 C53 119.3(12) . . ?
C53 C48 C37 120.0(12) . . ?
C2 C7 H7 119.8 . . ?
C2 C7 C6 120.4(14) . . ?
C6 C7 H7 119.8 . . ?
C22 C21 C10 121.3(11) . . ?
C22 C21 C26 117.3(12) . . ?
C26 C21 C10 121.0(11) . . ?
C8 C13 H13 118.9 . . ?
C12 C13 C8 122.3(12) . . ?
C12 C13 H13 118.9 . . ?
C41 C46 H46 118.2 . . ?
C45 C46 C41 123.7(14) . . ?
C45 C46 H46 118.2 . . ?
C52 C53 C48 117.9(13) . . ?
C52 C53 H53 121.0 . . ?
C48 C53 H53 121.0 . . ?
C55 N2 C56 121.5(19) . . ?
C55 N2 C57 117.9(16) . . ?
C56 N2 C57 120.1(17) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.4(12) . . ?
C15 C16 H16 119.8 . . ?
O17 C58 N1 127.2(17) . . ?
O17 C58 H58 116.4 . . ?
N1 C58 H58 116.4 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.7(13) . . ?
C46 C45 H45 120.1 . . ?
O13 C55 H55 118.5 . . ?
N2 C55 O13 123.0(17) . . ?
N2 C55 H55 118.5 . . ?
C5 C6 C7 120.9(13) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.1(14) . . ?
C3 C4 H4 119.9 . . ?
C2 C3 C4 120.2(14) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
N1 C60 H60A 109.5 . . ?
N1 C60 H60B 109.5 . . ?
N1 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N1 C59 H59A 109.5 . . ?
N1 C59 H59B 109.5 . . ?
N1 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N2 C56 H56A 109.5 . . ?
N2 C56 H56B 109.5 . . ?
N2 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N2 C57 H57A 109.5 . . ?
N2 C57 H57B 109.5 . . ?
N2 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O15 C62 H62 117.2 . . ?
O15 C62 N4 125.7 . . ?
N4 C62 H62 117.2 . . ?
C62 N4 C65 121.8 . . ?
C62 N4 C66 120.5 . . ?
C65 N4 C66 117.8 . . ?
N4 C65 H65A 109.5 . . ?
N4 C65 H65B 109.5 . . ?
N4 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N4 C66 H66A 109.5 . . ?
N4 C66 H66B 109.5 . . ?
N4 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O14 C61 H61 117.2 . . ?
O14 C61 N3 125.7 . . ?
N3 C61 H61 117.2 . . ?
C61 N3 C63 121.7 . . ?
C61 N3 C64 120.5 . . ?
C63 N3 C64 117.7 . . ?
N3 C63 H63A 109.5 . . ?
N3 C63 H63B 109.5 . . ?
N3 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N3 C64 H64A 109.5 . . ?
N3 C64 H64B 109.5 . . ?
N3 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

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
La2 O12 C54 La1 -111.9(8) 3_566 . . 4_476 ?
La2 O12 C54 O11 -114.6(13) 3_566 . . . ?
La2 O12 C54 C51 65.3(16) 3_566 . . . ?
La2 O3 C27 O4 12.9(14) 3_566 . . . ?
La2 O3 C27 C24 -171.1(11) 3_566 . . . ?
La2 O1 C1 O2 -12.3(12) 2_655 . . . ?
La2 O1 C1 C2 165.3(11) 2_655 . . . ?
La2 O6 C20 O5 0.9(13) 4_565 . . . ?
La2 O6 C20 C17 -178.6(10) 4_565 . . . ?
La2 O2 C1 O1 14.0(13) 2_655 . . . ?
La2 O2 C1 C2 -163.7(9) 2_655 . . . ?
La2 O5 C20 O6 -0.9(12) 4_565 . . . ?
La2 O5 C20 C17 178.6(11) 4_565 . . . ?
La2 O4 C27 O3 -13.5(15) 3_566 . . . ?
La2 O4 C27 C24 170.7(11) 3_566 . . . ?
La2 O17 C58 N1 163.7(12) . . . . ?
La2 O9 C47 O10 19(4) . . . . ?
La2 O9 C47 C44 -164(3) . . . . ?
La2 C1 C2 C7 121(3) 2_655 . . . ?
La2 C1 C2 C3 -56(4) 2_655 . . . ?
La1 O12 C54 O11 -2.6(14) 4_476 . . . ?
La1 O12 C54 C51 177.2(11) 4_476 . . . ?
La1 O3 C27 La2 -104.3(10) 1_455 . . 3_566 ?
La1 O3 C27 O4 -91.4(16) 1_455 . . . ?
La1 O3 C27 C24 84.6(15) 1_455 . . . ?
La1 O1 C1 La2 132(2) . . . 2_655 ?
La1 O1 C1 O2 120(2) . . . . ?
La1 O1 C1 C2 -63(3) . . . . ?
La1 O6 C20 La2 161(3) 2_645 . . 4_565 ?
La1 O6 C20 O5 162(2) 2_645 . . . ?
La1 O6 C20 C17 -18(3) 2_645 . . . ?
La1 O13 C55 N2 -163.0(12) . . . . ?
La1 O10 C47 O9 17.4(17) 2_645 . . . ?
La1 O10 C47 C44 -159.0(9) 2_645 . . . ?
La1 O11 C54 O12 2.7(15) 4_476 . . . ?
La1 O11 C54 C51 -177.1(10) 4_476 . . . ?
La1 O8 C28 C29 -160.7(11) . . . . ?
La1 O8 C28 O7 15.0(14) . . . . ?
La1 C28 O7 La2 107.6(8) . . . 3_666 ?
O12 C54 C51 C50 21(2) . . . . ?
O12 C54 C51 C52 -158.3(14) . . . . ?
O1 C1 C2 C7 2.3(19) . . . . ?
O1 C1 C2 C3 -175.2(13) . . . . ?
O6 C20 C17 C18 -25(2) . . . . ?
O6 C20 C17 C16 154.2(13) . . . . ?
O11 C54 C51 C50 -158.9(14) . . . . ?
O11 C54 C51 C52 22(2) . . . . ?
O2 C1 C2 C7 -180.0(13) . . . . ?
O2 C1 C2 C3 2.5(19) . . . . ?
O5 C20 C17 C18 155.7(13) . . . . ?
O5 C20 C17 C16 -25(2) . . . . ?
O8 C28 O7 La2 92.5(15) . . . 3_666 ?
O8 C28 O7 La1 -15.1(14) . . . . ?
C20 C17 C18 C19 -179.7(13) . . . . ?
C20 C17 C16 C15 -175.6(13) . . . . ?
C44 C43 C42 C41 0(2) . . . . ?
C54 C51 C50 C49 -176.1(13) . . . . ?
C54 C51 C52 C53 173.5(13) . . . . ?
C14 C19 C18 C17 -7(2) . . . . ?
C14 C12 C11 C10 178.2(12) . . . . ?
C14 C12 C13 C8 -178.1(12) . . . . ?
C14 C15 C16 C17 -3(2) . . . . ?
C8 C5 C6 C7 -179.2(13) . . . . ?
C8 C5 C4 C3 178.0(14) . . . . ?
C51 C50 C49 C48 2(2) . . . . ?
C51 C52 C53 C48 4(2) . . . . ?
C19 C14 C12 C11 -30.9(19) . . . . ?
C19 C14 C12 C13 151.3(13) . . . . ?
C19 C14 C15 C16 -3(2) . . . . ?
C29 C34 C33 C32 -1(2) . . . . ?
C29 C30 C31 C32 0(2) . . . . ?
C29 C28 O7 La2 -91.8(13) . . . 3_666 ?
C29 C28 O7 La1 160.6(11) . . . . ?
C32 C35 C36 C37 176.6(13) . . . . ?
C32 C35 C40 C39 -173.1(14) . . . . ?
C35 C32 C33 C34 -179.3(13) . . . . ?
C35 C32 C31 C30 179.7(12) . . . . ?
C35 C36 C37 C38 -1(2) . . . . ?
C35 C36 C37 C48 -178.5(13) . . . . ?
C35 C40 C39 C41 173.1(14) . . . . ?
C35 C40 C39 C38 -6(2) . . . . ?
C36 C35 C40 C39 4(2) . . . . ?
C36 C37 C38 C39 -2(2) . . . . ?
C36 C37 C48 C49 27(2) . . . . ?
C36 C37 C48 C53 -153.7(15) . . . . ?
C43 C44 C47 O10 -17(2) . . . . ?
C43 C44 C47 O9 166.2(13) . . . . ?
C43 C44 C45 C46 -4(2) . . . . ?
C9 C8 C5 C6 55.5(19) . . . . ?
C9 C8 C5 C4 -124.2(16) . . . . ?
C9 C8 C13 C12 -2(2) . . . . ?
C9 C10 C11 C12 2(2) . . . . ?
C9 C10 C21 C22 38(2) . . . . ?
C9 C10 C21 C26 -149.6(14) . . . . ?
C12 C14 C19 C18 -173.1(12) . . . . ?
C12 C14 C15 C16 177.9(13) . . . . ?
C34 C29 C30 C31 1(2) . . . . ?
C34 C29 C28 La1 -114(3) . . . . ?
C34 C29 C28 O8 -22(2) . . . . ?
C34 C29 C28 O7 162.4(13) . . . . ?
C11 C10 C9 C8 0(2) . . . . ?
C11 C10 C21 C22 -136.8(15) . . . . ?
C11 C10 C21 C26 36(2) . . . . ?
C11 C12 C13 C8 4(2) . . . . ?
C41 C39 C38 C37 -174.3(14) . . . . ?
C41 C46 C45 C44 5(2) . . . . ?
C50 C51 C52 C53 -6(2) . . . . ?
C50 C49 C48 C37 175.1(13) . . . . ?
C50 C49 C48 C53 -4(2) . . . . ?
C24 C23 C22 C21 1(2) . . . . ?
C24 C25 C26 C21 6(2) . . . . ?
C1 C2 C7 C6 174.6(13) . . . . ?
C1 C2 C3 C4 -175.7(14) . . . . ?
C47 C44 C43 C42 -177.3(13) . . . . ?
C47 C44 C45 C46 175.1(13) . . . . ?
C5 C8 C9 C10 176.6(13) . . . . ?
C5 C8 C13 C12 -178.6(13) . . . . ?
C5 C4 C3 C2 -2(3) . . . . ?
C40 C35 C36 C37 -1(2) . . . . ?
C40 C39 C38 C37 5(2) . . . . ?
C30 C29 C34 C33 -1(2) . . . . ?
C30 C29 C28 La1 63(4) . . . . ?
C30 C29 C28 O8 155.6(13) . . . . ?
C30 C29 C28 O7 -20(2) . . . . ?
C42 C41 C39 C40 -22(2) . . . . ?
C42 C41 C39 C38 157.2(14) . . . . ?
C42 C41 C46 C45 -4(2) . . . . ?
C18 C17 C16 C15 3(2) . . . . ?
C23 C24 C27 O3 22(2) . . . . ?
C23 C24 C27 O4 -162.0(14) . . . . ?
C23 C24 C25 C26 -5(2) . . . . ?
C23 C22 C21 C10 173.4(13) . . . . ?
C23 C22 C21 C26 0(2) . . . . ?
C27 C24 C23 C22 -177.6(13) . . . . ?
C27 C24 C25 C26 174.1(14) . . . . ?
C25 C24 C23 C22 1(2) . . . . ?
C25 C24 C27 O3 -157.0(13) . . . . ?
C25 C24 C27 O4 19(2) . . . . ?
C25 C26 C21 C10 -176.8(14) . . . . ?
C25 C26 C21 C22 -4(2) . . . . ?
C2 C7 C6 C5 4(2) . . . . ?
C33 C32 C35 C36 -42(2) . . . . ?
C33 C32 C35 C40 135.2(15) . . . . ?
C33 C32 C31 C30 -2(2) . . . . ?
C52 C51 C50 C49 3(2) . . . . ?
C28 C29 C34 C33 176.8(13) . . . . ?
C28 C29 C30 C31 -176.5(13) . . . . ?
C37 C48 C53 C52 -177.7(13) . . . . ?
C39 C41 C42 C43 -178.3(14) . . . . ?
C39 C41 C46 C45 175.9(14) . . . . ?
C38 C37 C48 C49 -150.8(15) . . . . ?
C38 C37 C48 C53 29(2) . . . . ?
C31 C32 C35 C36 136.0(14) . . . . ?
C31 C32 C35 C40 -47(2) . . . . ?
C31 C32 C33 C34 3(2) . . . . ?
C15 C14 C19 C18 7(2) . . . . ?
C15 C14 C12 C11 148.5(13) . . . . ?
C15 C14 C12 C13 -29(2) . . . . ?
C49 C48 C53 C52 2(2) . . . . ?
C48 C37 C38 C39 176.3(14) . . . . ?
C7 C2 C3 C4 7(2) . . . . ?
C21 C10 C9 C8 -174.6(13) . . . . ?
C21 C10 C11 C12 176.6(12) . . . . ?
C13 C8 C9 C10 0(2) . . . . ?
C13 C8 C5 C6 -128.1(14) . . . . ?
C13 C8 C5 C4 52(2) . . . . ?
C13 C12 C11 C10 -4(2) . . . . ?
C46 C41 C42 C43 1(2) . . . . ?
C46 C41 C39 C40 159.0(14) . . . . ?
C46 C41 C39 C38 -22(2) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
C45 C44 C43 C42 1(2) . . . . ?
C45 C44 C47 O10 164.2(13) . . . . ?
C45 C44 C47 O9 -12.4(19) . . . . ?
C6 C5 C4 C3 -2(2) . . . . ?
C4 C5 C6 C7 1(2) . . . . ?
C3 C2 C7 C6 -8(2) . . . . ?
C60 N1 C58 O17 -175.6(16) . . . . ?
C59 N1 C58 O17 3(3) . . . . ?
C56 N2 C55 O13 -177.6(17) . . . . ?
C57 N2 C55 O13 -5(3) . . . . ?
O15 C62 N4 C65 -179.9 . . . . ?
O15 C62 N4 C66 0.0 . . . . ?
O14 C61 N3 C63 180.0 . . . . ?
O14 C61 N3 C64 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 196 electrons were 
found in a volume of 1608Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.6[C3H7NO] per formula unit 
which account for 192 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.375 0.000 -0.142 804.0 97.6 '2.4 DMF'
2 -0.344 0.500 -0.730 804.0 97.6 '2.4 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.258
_oxdiff_exptl_absorpt_empirical_full_min 0.830
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.56715 30280 86388 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.43285 30288 86387 nmt -1.0000 -0.0002 -0.2292 0.0001 -1.0005 0.0021 0.0017
0.0011 1.0001

_twin_special_details            
;
Component 2 rotated by 179.9982° 
around [-0.11 0.00 0.99] (reciprocal) or [0.00 0.00 1.00] (direct)
;
_vrf_PLAT220_sx869t_twin1_hklf4  
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.1 Ratio 
RESPONSE: 
Coordinated DMF molecula have larger Ueq than the rest of the framework
;
_vrf_PLAT910_sx869t_twin1_hklf4  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 Note  
RESPONSE: 
Missing reflections were mask by the beamstop
;
####################################################################### 
# 
# 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_sx870
_database_code_depnum_ccdc_archive 'CCDC 2384450'
loop_
_audit_author_name
_audit_author_address
'Inigo J Vitorica Yrezabal'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2024-09-16 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-05-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 N O7 Pr, 0.5(C3 H7 N O), 1[H2O]'
_chemical_formula_sum            'C31.50 H27.50 N1.50 O8.50 Pr'
_chemical_formula_weight         703.96
_chemical_melting_point          ?
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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.0438(3)
_cell_length_b                   28.0476(6)
_cell_length_c                   16.0831(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.259(2)
_cell_angle_gamma                90
_cell_volume                     6731.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7832
_cell_measurement_temperature    119.9(8)
_cell_measurement_theta_max      27.6360
_cell_measurement_theta_min      3.0890
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.841
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0968
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28894
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.935
_diffrn_reflns_theta_min         2.825
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.9(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  38.00   1.00   10.00    --  -14.81  77.00-180.00   26
  2  ω    -89.00 -50.00   1.00   10.00    --  -14.81-178.00-150.00   39
  3  ω     52.00  92.00   1.00   10.00    --   15.75 178.00 -30.00   40
  4  ω    -57.00  59.00   1.00   10.00    --   15.75 -19.00  60.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0004841000
_diffrn_orient_matrix_UB_12      -0.0002024000
_diffrn_orient_matrix_UB_13      -0.0440278000
_diffrn_orient_matrix_UB_21      0.0246772000
_diffrn_orient_matrix_UB_22      -0.0216227000
_diffrn_orient_matrix_UB_23      0.0034199000
_diffrn_orient_matrix_UB_31      -0.0406082000
_diffrn_orient_matrix_UB_32      -0.0131379000
_diffrn_orient_matrix_UB_33      -0.0050124000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9920
_reflns_number_total             13509
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.864
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         13509
_refine_ls_number_restraints     562
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²+9.1779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1209
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C28-C29 \\sim C28-C35
 with sigma of 0.02
 C29-C36 \\sim C35-C34
 with sigma of 0.02
 C29-C30 \\sim C35-C40
 with sigma of 0.02
 C41-C32 \\sim C41-C38
 with sigma of 0.02
 C32-C37 \\sim C38-C33
 with sigma of 0.02
 C32-C31 \\sim C38-C39
 with sigma of 0.02
 C36-C37 \\sim C34-C33
 with sigma of 0.02
 C30-C31 \\sim C40-C39
 with sigma of 0.02
 C28-C36 \\sim C28-C34
 with sigma of 0.04
 C28-C30 \\sim C28-C40
 with sigma of 0.04
 C29-C37 \\sim C35-C33
 with sigma of 0.04
 C29-C31 \\sim C35-C39
 with sigma of 0.04
 C41-C37 \\sim C41-C33
 with sigma of 0.04
 C41-C31 \\sim C41-C39
 with sigma of 0.04
 C32-C36 \\sim C38-C34
 with sigma of 0.04
 C32-C30 \\sim C38-C40
 with sigma of 0.04
 C36-C30 \\sim C34-C40
 with sigma of 0.04
 C37-C31 \\sim C33-C39
 with sigma of 0.04
 C50-C49 \\sim C50-C49A
 with sigma of 0.02
 C50-C51 \\sim C50-C51A
 with sigma of 0.02
 C49-C48 \\sim C49A-C48A
 with sigma of 0.02
 C47-C48 \\sim C47-C48A
 with sigma of 0.02
 C47-C52 \\sim C47-C52A
 with sigma of 0.02
 C52-C51 \\sim C52A-C51A
 with sigma of 0.02
 C50-C48 \\sim C50-C48A
 with sigma of 0.04
 C50-C52 \\sim C50-C52A
 with sigma of 0.04
 C49-C47 \\sim C49A-C47
 with sigma of 0.04
 C47-C51 \\sim C47-C51A
 with sigma of 0.04
 N1-C1E \\sim N1-C1F
 with sigma of 0.02
 N4-C1B \\sim N4-C1C
 with sigma of 0.02
2. Restrained planarity
 C1D, O15, N1, C1E, C1F
 with sigma of 0.1
 C1A, O16, N4, C1B, C1C
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C29 \\sim C32 \\sim C36 \\sim C37 \\sim C30 \\sim C31 \\sim C35 \\sim C38 \\sim
C34 \\sim C33 \\sim C40 \\sim C39: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
C50 \\sim C49 \\sim C47 \\sim C48 \\sim C52 \\sim C51 \\sim C52A \\sim C51A
\\sim C49A \\sim C48A: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C1D \\sim O15 \\sim N1 \\sim C1E \\sim C1F: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C1A \\sim O16 \\sim N4 \\sim C1B \\sim C1C: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C1B \\sim N4 \\sim C1C \\sim C1A \\sim O16 \\sim C1E \\sim N1 \\sim C1F \\sim
C1D \\sim O15: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C35) = Uanis(C29) = Uanis(C34) = Uanis(C36)
Uanis(C51) = Uanis(C51A) = Uanis(C52A) = Uanis(C52)
4. Rigid body (RIGU) restrains
 C29, C32, C36, C37, C30, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C35, C38, C34, C33, C40, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49, C48, C52, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49A, C48A, C52A, C51A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1D, O15, N1, C1E, C1F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, O16, N4, C1B, C1C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C1A)=Sof(H1A)=Sof(O16)=Sof(N4)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=
 Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=1-FVAR(1)
 Sof(C1D)=Sof(H1D)=Sof(O15)=Sof(N1)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(H1EC)=
 Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(H1FC)=FVAR(1)
 Sof(C35)=Sof(C38)=Sof(C34)=Sof(H34)=Sof(C33)=Sof(H33)=Sof(C40)=Sof(H40)=
 Sof(C39)=Sof(H39)=1-FVAR(2)
 Sof(C29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(C37)=Sof(H37)=
 Sof(C36)=Sof(H36)=FVAR(2)
 Sof(C52A)=Sof(H52A)=Sof(C51A)=Sof(H51A)=Sof(C49A)=Sof(H49A)=Sof(C48A)=
 Sof(H48A)=1-FVAR(3)
 Sof(C49)=Sof(H49)=Sof(C48)=Sof(H48)=Sof(C52)=Sof(H52)=Sof(C51)=Sof(H51)=FVAR(3)
6.a Free rotating group:
 C1D(O15,N1,C1E,C1F), C1A(O16,N4,C1B,C1C)
6.b Me refined with riding coordinates:
 C1E(H1EA,H1EB,H1EC), C1F(H1FA,H1FB,H1FC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,
 H1CC)
6.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C16(H16), C9(H9), C22(H22), C42(H42), C44(H44), C13(H13), C30(H30),
 C31(H31), C37(H37), C36(H36), C58(H58), C49(H49), C3(H3), C11(H11), C59(H59),
 C25(H25), C55(H55), C18(H18), C7(H7), C56(H56), C19(H19), C15(H15), C48(H48),
 C6(H6), C26(H26), C46(H46), C4(H4), C69(H69), C66(H66), C52(H52), C51(H51),
 C34(H34), C33(H33), C40(H40), C39(H39), C52A(H52A), C51A(H51A), C49A(H49A),
 C48A(H48A), C1D(H1D), C1A(H1A)
6.d Fitted hexagon refined as free rotating group:
 C29(C30,C31,C32,C37,C36)
6.e Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C67(H67A,H67B,H67C), C71(H71A,H71B,
 H71C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pr01 Pr 0.83667(2) 0.24803(2) 0.52432(2) 0.01193(9) Uani 1 1 d . . . . .
Pr02 Pr 0.80740(2) 0.26481(2) 0.77883(2) 0.01321(9) Uani 1 1 d . . . . .
O3 O 0.2538(2) 0.72023(14) 0.6055(2) 0.0141(8) Uani 1 1 d . . . . .
O7 O 0.7370(2) 0.22699(14) 0.6506(2) 0.0190(9) Uani 1 1 d . . . . .
O6 O 1.0771(2) 0.73594(14) 0.3301(2) 0.0172(9) Uani 1 1 d . . . . .
O9 O -0.0715(2) 0.24222(14) 0.8918(2) 0.0174(9) Uani 1 1 d . . . . .
O8 O 0.6739(2) 0.22700(15) 0.5194(2) 0.0207(9) Uani 1 1 d . . . . .
O11 O 0.1881(2) -0.18266(13) 0.5926(2) 0.0159(8) Uani 1 1 d . . . . .
O4 O 0.3524(2) 0.76295(15) 0.6887(2) 0.0207(9) Uani 1 1 d . . . . .
O10 O -0.0672(2) 0.18324(14) 0.9831(2) 0.0203(9) Uani 1 1 d . . . . .
O1 O 0.7828(2) 0.31947(14) 0.5785(2) 0.0215(9) Uani 1 1 d . . . . .
O5 O 1.0654(2) 0.67861(15) 0.2345(2) 0.0223(9) Uani 1 1 d . . . . .
O2 O 0.7395(2) 0.33422(14) 0.7033(2) 0.0206(9) Uani 1 1 d . . . . .
O13 O 0.8480(3) 0.17833(15) 0.7691(2) 0.0255(10) Uani 1 1 d . . . . .
O14 O 0.9845(2) 0.19963(15) 0.5378(2) 0.0203(9) Uani 1 1 d . . . . .
O12 O 0.1905(2) -0.15710(15) 0.4629(2) 0.0232(10) Uani 1 1 d . . . . .
C20 C 0.3362(3) 0.7314(2) 0.6339(3) 0.0162(12) Uani 1 1 d . . . . .
C60 C -0.0398(3) 0.2027(2) 0.9204(3) 0.0164(13) Uani 1 1 d . . . . .
C24 C 0.9596(3) 0.6779(2) 0.3319(3) 0.0170(13) Uani 1 1 d . . . . .
C27 C 1.0384(3) 0.6982(2) 0.2961(4) 0.0180(13) Uani 1 1 d . . . . .
C23 C 0.9111(3) 0.7048(2) 0.3824(3) 0.0191(13) Uani 1 1 d . . . . .
H23 H 0.924750 0.737619 0.391020 0.023 Uiso 1 1 calc R U . . .
C17 C 0.4098(3) 0.7034(2) 0.6043(3) 0.0160(12) Uani 1 1 d . . . . .
C16 C 0.3919(3) 0.6588(2) 0.5681(3) 0.0195(13) Uani 1 1 d . . . . .
H16 H 0.332112 0.647258 0.559983 0.023 Uiso 1 1 calc R U . . .
C43 C 0.2293(3) 0.1105(2) 0.7481(3) 0.0135(12) Uani 1 1 d . . . . .
C28 C 0.6723(3) 0.2166(2) 0.5949(4) 0.0174(13) Uani 1 1 d D . . . .
C2 C 0.7377(3) 0.3974(2) 0.6041(3) 0.0158(12) Uani 1 1 d . . . . .
C53 C 0.1965(3) -0.1490(2) 0.5397(4) 0.0173(13) Uani 1 1 d . . . . .
C54 C 0.1643(3) 0.1350(2) 0.7971(3) 0.0152(12) Uani 1 1 d . . . . .
C57 C 0.0332(3) 0.1791(2) 0.8797(3) 0.0150(12) Uani 1 1 d . . . . .
C1 C 0.7533(3) 0.3467(2) 0.6311(4) 0.0155(12) Uani 1 1 d . . . . .
C9 C 0.6281(3) 0.5711(2) 0.5460(3) 0.0172(13) Uani 1 1 d . . . . .
H9 H 0.584581 0.556821 0.576010 0.021 Uiso 1 1 calc R U . . .
C22 C 0.8434(3) 0.6844(2) 0.4202(3) 0.0182(13) Uani 1 1 d . . . . .
H22 H 0.810545 0.703478 0.454487 0.022 Uiso 1 1 calc R U . . .
C14 C 0.5470(3) 0.6484(2) 0.5526(4) 0.0175(13) Uani 1 1 d . . . . .
C42 C 0.3066(3) 0.1335(2) 0.7305(3) 0.0164(12) Uani 1 1 d . . . . .
H42 H 0.321084 0.164088 0.753793 0.020 Uiso 1 1 calc R U . . .
C44 C 0.2107(3) 0.0655(2) 0.7152(3) 0.0192(13) Uani 1 1 d . . . . .
H44 H 0.158633 0.049411 0.728108 0.023 Uiso 1 1 calc R U . . .
C50 C 0.2113(4) -0.0997(2) 0.5715(4) 0.0205(13) Uani 1 1 d D U . . .
C13 C 0.7609(3) 0.5652(2) 0.4779(3) 0.0191(13) Uani 1 1 d . . . . .
H13 H 0.809532 0.546992 0.462388 0.023 Uiso 1 1 calc R U . . .
C10 C 0.6205(3) 0.6193(2) 0.5255(3) 0.0173(13) Uani 1 1 d . . . . .
C29 C 0.5932(3) 0.1865(2) 0.6146(4) 0.0166(13) Uani 0.647(12) 1 d DG U P A 1
C30 C 0.5210(4) 0.1781(3) 0.5535(3) 0.025(2) Uani 0.647(12) 1 d DG U P A 1
H30 H 0.522539 0.189224 0.497898 0.030 Uiso 0.647(12) 1 calc R U P A 1
C31 C 0.4465(4) 0.1534(3) 0.5737(4) 0.026(2) Uani 0.647(12) 1 d DG U P A 1
H31 H 0.397153 0.147699 0.531951 0.031 Uiso 0.647(12) 1 calc R U P A 1
C32 C 0.4443(4) 0.1371(3) 0.6551(4) 0.018(2) Uani 0.647(12) 1 d DG U P A 1
C37 C 0.5165(5) 0.1455(3) 0.7162(3) 0.022(3) Uani 0.647(12) 1 d DG U P A 1
H37 H 0.514961 0.134405 0.771749 0.027 Uiso 0.647(12) 1 calc R U P A 1
C36 C 0.5910(4) 0.1702(3) 0.6959(3) 0.0166(13) Uani 0.647(12) 1 d DG U P A 1
H36 H 0.640348 0.175930 0.737697 0.020 Uiso 0.647(12) 1 calc R U P A 1
C58 C 0.0838(3) 0.2057(2) 0.8292(3) 0.0201(13) Uani 1 1 d . . . . .
H58 H 0.073121 0.238925 0.822498 0.024 Uiso 1 1 calc R U . . .
C49 C 0.184(11) -0.085(2) 0.647(6) 0.019(5) Uani 0.36(3) 1 d D U P B 1
H49 H 0.150567 -0.106078 0.677428 0.023 Uiso 0.36(3) 1 calc R U P B 1
C3 C 0.6874(3) 0.4284(2) 0.6462(4) 0.0198(13) Uani 1 1 d . . . . .
H3 H 0.661816 0.417521 0.693817 0.024 Uiso 1 1 calc R U . . .
C11 C 0.6829(3) 0.6397(2) 0.4796(3) 0.0206(13) Uani 1 1 d . . . . .
H11 H 0.677406 0.672486 0.464804 0.025 Uiso 1 1 calc R U . . .
C59 C 0.1493(4) 0.1842(2) 0.7889(4) 0.0219(14) Uani 1 1 d . . . . .
H59 H 0.183998 0.202807 0.755620 0.026 Uiso 1 1 calc R U . . .
C25 C 0.9368(4) 0.6304(2) 0.3177(4) 0.0264(15) Uani 1 1 d . . . . .
H25 H 0.968655 0.611827 0.281859 0.032 Uiso 1 1 calc R U . . .
C5 C 0.7103(3) 0.4926(2) 0.5501(3) 0.0168(12) Uani 1 1 d . . . . .
C41 C 0.3627(3) 0.1124(2) 0.6795(4) 0.0195(13) Uani 1 1 d D . . . .
C21 C 0.8221(3) 0.6364(2) 0.4091(4) 0.0197(13) Uani 1 1 d . . . . .
C55 C 0.1151(3) 0.1085(2) 0.8493(3) 0.0193(13) Uani 1 1 d . . . . .
H55 H 0.125664 0.075291 0.856131 0.023 Uiso 1 1 calc R U . . .
C12 C 0.7533(3) 0.6132(2) 0.4549(3) 0.0154(12) Uani 1 1 d . . . . .
C8 C 0.6987(3) 0.5432(2) 0.5231(3) 0.0168(12) Uani 1 1 d . . . . .
C18 C 0.4965(3) 0.7203(2) 0.6143(3) 0.0180(13) Uani 1 1 d . . . . .
H18 H 0.509746 0.750408 0.639792 0.022 Uiso 1 1 calc R U . . .
C7 C 0.7740(4) 0.4139(2) 0.5345(4) 0.0210(13) Uani 1 1 d . . . . .
H7 H 0.808955 0.393055 0.505209 0.025 Uiso 1 1 calc R U . . .
C56 C 0.0506(3) 0.1306(2) 0.8912(3) 0.0193(13) Uani 1 1 d . . . . .
H56 H 0.018519 0.112568 0.927603 0.023 Uiso 1 1 calc R U . . .
C45 C 0.2658(4) 0.0430(2) 0.6636(4) 0.0214(13) Uani 1 1 d . . . . .
C47 C 0.2441(4) -0.0061(2) 0.6302(4) 0.0249(14) Uani 1 1 d D U . . .
C19 C 0.5646(4) 0.6933(2) 0.5871(3) 0.0215(14) Uani 1 1 d . . . . .
H19 H 0.623767 0.705673 0.592174 0.026 Uiso 1 1 calc R U . . .
C15 C 0.4601(3) 0.6311(2) 0.5437(3) 0.0187(13) Uani 1 1 d . . . . .
H15 H 0.447285 0.600245 0.520807 0.022 Uiso 1 1 calc R U . . .
C48 C 0.204(7) -0.0394(13) 0.678(4) 0.021(5) Uani 0.36(3) 1 d D U P B 1
H48 H 0.190961 -0.031008 0.731850 0.025 Uiso 0.36(3) 1 calc R U P B 1
N01O N 1.1003(4) 0.1645(3) 0.4828(4) 0.057(2) Uani 1 1 d . . . . .
C6 C 0.7600(3) 0.4606(2) 0.5073(4) 0.0219(14) Uani 1 1 d . . . . .
H6 H 0.784412 0.471122 0.458778 0.026 Uiso 1 1 calc R U . . .
C26 C 0.8688(4) 0.6099(2) 0.3548(4) 0.0287(15) Uani 1 1 d . . . . .
H26 H 0.853296 0.577483 0.343562 0.034 Uiso 1 1 calc R U . . .
C46 C 0.3425(4) 0.0676(2) 0.6472(4) 0.0264(15) Uani 1 1 d . . . . .
H46 H 0.381684 0.053037 0.612865 0.032 Uiso 1 1 calc R U . . .
C4 C 0.6738(3) 0.4752(2) 0.6198(4) 0.0203(13) Uani 1 1 d . . . . .
H4 H 0.638964 0.495827 0.649611 0.024 Uiso 1 1 calc R U . . .
N01U N 0.8888(4) 0.1076(2) 0.7179(4) 0.0458(17) Uani 1 1 d . . . . .
C69 C 1.0182(4) 0.1809(3) 0.4787(4) 0.0368(18) Uani 1 1 d . . . . .
H69 H 0.981405 0.178293 0.426392 0.044 Uiso 1 1 calc R U . . .
C66 C 0.8893(4) 0.1547(3) 0.7208(4) 0.0326(16) Uani 1 1 d . . . . .
H66 H 0.922948 0.171373 0.684040 0.039 Uiso 1 1 calc R U . . .
C52 C 0.2883(17) -0.0246(7) 0.5653(15) 0.0219(19) Uani 0.36(3) 1 d D U P B 1
H52 H 0.331751 -0.005660 0.542597 0.026 Uiso 0.36(3) 1 calc R U P B 1
C51 C 0.2696(16) -0.0693(6) 0.5343(14) 0.0219(19) Uani 0.36(3) 1 d D U P B 1
H51 H 0.296252 -0.080066 0.487209 0.026 Uiso 0.36(3) 1 calc R U P B 1
C68 C 0.9386(5) 0.0819(3) 0.6595(5) 0.066(3) Uani 1 1 d . . . . .
H68A H 0.896369 0.065925 0.617110 0.098 Uiso 1 1 calc R U . . .
H68B H 0.977554 0.058165 0.690292 0.098 Uiso 1 1 calc R U . . .
H68C H 0.975128 0.104516 0.632021 0.098 Uiso 1 1 calc R U . . .
C70 C 1.1626(5) 0.1664(4) 0.5616(5) 0.071(3) Uani 1 1 d . . . . .
H70A H 1.211156 0.188857 0.555191 0.106 Uiso 1 1 calc R U . . .
H70B H 1.187684 0.134620 0.574337 0.106 Uiso 1 1 calc R U . . .
H70C H 1.130108 0.176983 0.607393 0.106 Uiso 1 1 calc R U . . .
C67 C 0.8372(6) 0.0807(3) 0.7734(7) 0.091(4) Uani 1 1 d . . . . .
H67A H 0.818416 0.102123 0.816048 0.137 Uiso 1 1 calc R U . . .
H67B H 0.874467 0.055143 0.800679 0.137 Uiso 1 1 calc R U . . .
H67C H 0.784136 0.066908 0.740457 0.137 Uiso 1 1 calc R U . . .
C71 C 1.1367(7) 0.1468(5) 0.4100(5) 0.122(6) Uani 1 1 d . . . . .
H71A H 1.170347 0.117375 0.424551 0.183 Uiso 1 1 calc R U . . .
H71B H 1.176802 0.170726 0.390547 0.183 Uiso 1 1 calc R U . . .
H71C H 1.087704 0.140115 0.365304 0.183 Uiso 1 1 calc R U . . .
C35 C 0.5940(9) 0.1952(6) 0.6287(11) 0.0166(13) Uani 0.353(12) 1 d D U P A 2
C38 C 0.4435(10) 0.1412(8) 0.6646(14) 0.023(3) Uani 0.353(12) 1 d D U P A 2
C34 C 0.6033(10) 0.1585(6) 0.6857(11) 0.0166(13) Uani 0.353(12) 1 d D U P A 2
H34 H 0.661478 0.149523 0.710717 0.020 Uiso 0.353(12) 1 calc R U P A 2
C33 C 0.5284(10) 0.1339(8) 0.7075(12) 0.019(3) Uani 0.353(12) 1 d D U P A 2
H33 H 0.535924 0.111853 0.752693 0.023 Uiso 0.353(12) 1 calc R U P A 2
C40 C 0.5086(8) 0.2033(7) 0.5858(12) 0.027(3) Uani 0.353(12) 1 d D U P A 2
H40 H 0.500675 0.225436 0.540714 0.033 Uiso 0.353(12) 1 calc R U P A 2
C39 C 0.4359(9) 0.1792(7) 0.6088(12) 0.029(3) Uani 0.353(12) 1 d D U P A 2
H39 H 0.377670 0.189059 0.585443 0.035 Uiso 0.353(12) 1 calc R U P A 2
C52A C 0.2589(12) -0.0186(4) 0.5470(7) 0.0219(19) Uani 0.64(3) 1 d D U P B 2
H52A H 0.279497 0.004527 0.510897 0.026 Uiso 0.64(3) 1 calc R U P B 2
C51A C 0.2427(11) -0.0651(4) 0.5196(8) 0.0219(19) Uani 0.64(3) 1 d D U P B 2
H51A H 0.253195 -0.073554 0.464527 0.026 Uiso 0.64(3) 1 calc R U P B 2
C49A C 0.186(6) -0.0854(12) 0.648(3) 0.018(3) Uani 0.64(3) 1 d D U P B 2
H49A H 0.159679 -0.107731 0.681960 0.022 Uiso 0.64(3) 1 calc R U P B 2
C48A C 0.199(4) -0.0386(7) 0.6751(18) 0.020(4) Uani 0.64(3) 1 d D U P B 2
H48A H 0.176902 -0.028606 0.725003 0.024 Uiso 0.64(3) 1 calc R U P B 2
C1D C 0.3889(6) 0.2637(4) 0.6856(8) 0.130(5) Uani 0.605(6) 1 d G U P C 3
H1D H 0.422897 0.244301 0.652910 0.156 Uiso 0.605(6) 1 calc R U P C 3
O15 O 0.3216(8) 0.2460(4) 0.7085(10) 0.181(7) Uani 0.605(6) 1 d G U P C 3
N1 N 0.4193(5) 0.3089(4) 0.7030(6) 0.123(4) Uani 0.605(6) 1 d DG U P C 3
C1E C 0.5001(7) 0.3268(5) 0.6731(11) 0.117(5) Uani 0.605(6) 1 d DG U P C 3
H1EA H 0.510702 0.359726 0.692015 0.175 Uiso 0.605(6) 1 calc R U P C 3
H1EB H 0.551212 0.306902 0.695404 0.175 Uiso 0.605(6) 1 calc R U P C 3
H1EC H 0.492926 0.325732 0.611718 0.175 Uiso 0.605(6) 1 calc R U P C 3
C1F C 0.3710(9) 0.3409(4) 0.7527(10) 0.126(5) Uani 0.605(6) 1 d DG U P C 3
H1FA H 0.402111 0.371592 0.758988 0.189 Uiso 0.605(6) 1 calc R U P C 3
H1FB H 0.310032 0.345672 0.724483 0.189 Uiso 0.605(6) 1 calc R U P C 3
H1FC H 0.368318 0.326842 0.808169 0.189 Uiso 0.605(6) 1 calc R U P C 3
C1A C 0.4649(10) 0.3298(6) 0.7207(11) 0.136(5) Uani 0.395(6) 1 d G U P C 2
H1A H 0.407300 0.322053 0.692546 0.164 Uiso 0.395(6) 1 calc R U P C 2
O16 O 0.5297(13) 0.3191(8) 0.6856(12) 0.154(6) Uani 0.395(6) 1 d G U P C 2
N4 N 0.4681(7) 0.3517(5) 0.7967(11) 0.133(5) Uani 0.395(6) 1 d DG U P C 2
C1B C 0.3872(9) 0.3629(9) 0.8335(15) 0.137(7) Uani 0.395(6) 1 d DG U P C 2
H1BA H 0.403409 0.378481 0.887809 0.205 Uiso 0.395(6) 1 calc R U P C 2
H1BB H 0.349472 0.384361 0.796045 0.205 Uiso 0.395(6) 1 calc R U P C 2
H1BC H 0.354257 0.333452 0.841325 0.205 Uiso 0.395(6) 1 calc R U P C 2
C1C C 0.5537(9) 0.3647(7) 0.8438(12) 0.101(6) Uani 0.395(6) 1 d DG U P C 2
H1CA H 0.543375 0.379960 0.896486 0.152 Uiso 0.395(6) 1 calc R U P C 2
H1CB H 0.590059 0.335924 0.855882 0.152 Uiso 0.395(6) 1 calc R U P C 2
H1CC H 0.585210 0.386832 0.810598 0.152 Uiso 0.395(6) 1 calc R U P C 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
Pr01 O3 2.507(3) 3_666 ?
Pr01 O7 2.737(4) . ?
Pr01 O6 2.569(4) 3_766 ?
Pr01 O9 2.696(4) 4_665 ?
Pr01 O8 2.510(3) . ?
Pr01 O11 2.619(4) 3_656 ?
Pr01 O10 2.548(4) 4_665 ?
Pr01 O1 2.368(4) . ?
Pr01 O14 2.591(4) . ?
Pr01 O12 2.595(4) 3_656 ?
Pr01 C28 2.981(5) . ?
Pr01 C53 2.981(6) 3_656 ?
Pr02 O3 2.511(4) 2_646 ?
Pr02 O7 2.439(4) . ?
Pr02 O6 2.619(4) 3_766 ?
Pr02 O9 2.486(4) 1_655 ?
Pr02 O11 2.533(4) 2_656 ?
Pr02 O4 2.525(3) 2_646 ?
Pr02 O5 2.516(4) 3_766 ?
Pr02 O2 2.448(4) . ?
Pr02 O13 2.511(4) . ?
Pr02 C20 2.877(5) 2_646 ?
Pr02 C27 2.935(6) 3_766 ?
O3 C20 1.304(6) . ?
O7 C28 1.270(6) . ?
O6 C27 1.295(7) . ?
O9 C60 1.270(7) . ?
O8 C28 1.252(6) . ?
O11 C53 1.287(6) . ?
O4 C20 1.250(6) . ?
O10 C60 1.261(6) . ?
O1 C1 1.261(6) . ?
O5 C27 1.244(6) . ?
O2 C1 1.255(6) . ?
O13 C66 1.245(7) . ?
O14 C69 1.249(7) . ?
O12 C53 1.247(6) . ?
C20 C17 1.485(7) . ?
C60 C57 1.500(7) . ?
C24 C27 1.494(7) . ?
C24 C23 1.382(7) . ?
C24 C25 1.386(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.376(7) . ?
C17 C16 1.390(8) . ?
C17 C18 1.379(7) . ?
C16 H16 0.9500 . ?
C16 C15 1.382(7) . ?
C43 C54 1.499(7) . ?
C43 C42 1.391(7) . ?
C43 C44 1.382(8) . ?
C28 C29 1.525(6) . ?
C28 C35 1.484(12) . ?
C2 C1 1.497(7) . ?
C2 C3 1.385(7) . ?
C2 C7 1.386(7) . ?
C53 C50 1.482(8) . ?
C54 C59 1.401(8) . ?
C54 C55 1.401(7) . ?
C57 C58 1.396(7) . ?
C57 C56 1.394(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(8) . ?
C9 C8 1.406(7) . ?
C22 H22 0.9500 . ?
C22 C21 1.392(8) . ?
C14 C10 1.483(7) . ?
C14 C19 1.389(8) . ?
C14 C15 1.385(7) . ?
C42 H42 0.9500 . ?
C42 C41 1.382(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.395(7) . ?
C50 C49 1.393(15) . ?
C50 C51 1.410(14) . ?
C50 C51A 1.402(10) . ?
C50 C49A 1.392(10) . ?
C13 H13 0.9500 . ?
C13 C12 1.398(8) . ?
C13 C8 1.399(7) . ?
C10 C11 1.389(7) . ?
C29 C30 1.3900 . ?
C29 C36 1.3900 . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 C37 1.3900 . ?
C32 C41 1.505(7) . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C36 H36 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.384(7) . ?
C49 H49 0.9500 . ?
C49 C48 1.389(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(7) . ?
C59 H59 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.375(7) . ?
C5 C8 1.489(7) . ?
C5 C6 1.401(7) . ?
C5 C4 1.397(8) . ?
C41 C46 1.379(8) . ?
C41 C38 1.504(13) . ?
C21 C12 1.492(7) . ?
C21 C26 1.400(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.394(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.391(8) . ?
C56 H56 0.9500 . ?
C45 C47 1.499(8) . ?
C45 C46 1.397(8) . ?
C47 C48 1.390(15) . ?
C47 C52 1.406(14) . ?
C47 C52A 1.428(10) . ?
C47 C48A 1.391(11) . ?
C19 H19 0.9500 . ?
C15 H15 0.9500 . ?
C48 H48 0.9500 . ?
N01O C69 1.311(8) . ?
N01O C70 1.477(8) . ?
N01O C71 1.444(9) . ?
C6 H6 0.9500 . ?
C26 H26 0.9500 . ?
C46 H46 0.9500 . ?
C4 H4 0.9500 . ?
N01U C66 1.320(8) . ?
N01U C68 1.463(9) . ?
N01U C67 1.464(10) . ?
C69 H69 0.9500 . ?
C66 H66 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.366(14) . ?
C51 H51 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C35 C34 1.375(15) . ?
C35 C40 1.399(14) . ?
C38 C33 1.388(15) . ?
C38 C39 1.389(15) . ?
C34 H34 0.9500 . ?
C34 C33 1.403(14) . ?
C33 H33 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.375(14) . ?
C39 H39 0.9500 . ?
C52A H52A 0.9500 . ?
C52A C51A 1.386(10) . ?
C51A H51A 0.9500 . ?
C49A H49A 0.9500 . ?
C49A C48A 1.389(13) . ?
C48A H48A 0.9500 . ?
C1D H1D 0.9500 . ?
C1D O15 1.2247 . ?
C1D N1 1.3634 . ?
N1 C1E 1.4519 . ?
N1 C1F 1.4556 . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
C1F H1FA 0.9800 . ?
C1F H1FB 0.9800 . ?
C1F H1FC 0.9800 . ?
C1A H1A 0.9500 . ?
C1A O16 1.2245 . ?
C1A N4 1.3638 . ?
N4 C1B 1.4520 . ?
N4 C1C 1.4552 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?

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 Pr01 O7 113.80(10) 3_666 . ?
O3 Pr01 O6 148.79(12) 3_666 3_766 ?
O3 Pr01 O9 65.43(11) 3_666 4_665 ?
O3 Pr01 O8 68.44(12) 3_666 . ?
O3 Pr01 O11 68.77(12) 3_666 3_656 ?
O3 Pr01 O10 77.34(11) 3_666 4_665 ?
O3 Pr01 O14 128.73(11) 3_666 . ?
O3 Pr01 O12 109.90(12) 3_666 3_656 ?
O3 Pr01 C28 91.89(13) 3_666 . ?
O3 Pr01 C53 89.64(14) 3_666 3_656 ?
O7 Pr01 C28 25.19(12) . . ?
O7 Pr01 C53 88.39(13) . 3_656 ?
O6 Pr01 O7 67.82(11) 3_766 . ?
O6 Pr01 O9 116.92(11) 3_766 4_665 ?
O6 Pr01 O11 141.86(12) 3_766 3_656 ?
O6 Pr01 O14 71.72(12) 3_766 . ?
O6 Pr01 O12 99.58(12) 3_766 3_656 ?
O6 Pr01 C28 92.99(13) 3_766 . ?
O6 Pr01 C53 121.39(14) 3_766 3_656 ?
O9 Pr01 O7 172.69(11) 4_665 . ?
O9 Pr01 C28 149.70(13) 4_665 . ?
O9 Pr01 C53 84.35(13) 4_665 3_656 ?
O8 Pr01 O7 49.36(11) . . ?
O8 Pr01 O6 116.61(12) . 3_766 ?
O8 Pr01 O9 126.45(12) . 4_665 ?
O8 Pr01 O11 76.31(12) . 3_656 ?
O8 Pr01 O10 138.88(13) . 4_665 ?
O8 Pr01 O14 134.66(13) . . ?
O8 Pr01 O12 66.95(13) . 3_656 ?
O8 Pr01 C28 24.47(13) . . ?
O8 Pr01 C53 69.53(13) . 3_656 ?
O11 Pr01 O7 109.89(11) 3_656 . ?
O11 Pr01 O9 62.87(11) 3_656 4_665 ?
O11 Pr01 C28 90.98(13) 3_656 . ?
O11 Pr01 C53 25.53(13) 3_656 3_656 ?
O10 Pr01 O7 137.62(12) 4_665 . ?
O10 Pr01 O6 82.36(12) 4_665 3_766 ?
O10 Pr01 O9 49.69(12) 4_665 4_665 ?
O10 Pr01 O11 112.13(11) 4_665 3_656 ?
O10 Pr01 O14 84.77(12) 4_665 . ?
O10 Pr01 O12 149.83(12) 4_665 3_656 ?
O10 Pr01 C28 148.02(14) 4_665 . ?
O10 Pr01 C53 133.67(13) 4_665 3_656 ?
O1 Pr01 O3 80.28(12) . 3_666 ?
O1 Pr01 O7 70.39(12) . . ?
O1 Pr01 O6 70.93(12) . 3_766 ?
O1 Pr01 O9 116.00(12) . 4_665 ?
O1 Pr01 O8 80.38(13) . . ?
O1 Pr01 O11 146.34(12) . 3_656 ?
O1 Pr01 O10 71.79(13) . 4_665 ?
O1 Pr01 O14 137.93(12) . . ?
O1 Pr01 O12 137.53(12) . 3_656 ?
O1 Pr01 C28 76.77(14) . . ?
O1 Pr01 C53 149.88(13) . 3_656 ?
O14 Pr01 O7 111.72(11) . . ?
O14 Pr01 O9 66.38(11) . 4_665 ?
O14 Pr01 O11 74.68(11) . 3_656 ?
O14 Pr01 O12 67.71(12) . 3_656 ?
O14 Pr01 C28 123.89(14) . . ?
O14 Pr01 C53 69.22(13) . 3_656 ?
O12 Pr01 O7 67.84(12) 3_656 . ?
O12 Pr01 O9 105.30(12) 3_656 4_665 ?
O12 Pr01 O11 50.15(11) 3_656 3_656 ?
O12 Pr01 C28 62.15(14) 3_656 . ?
O12 Pr01 C53 24.62(13) 3_656 3_656 ?
C53 Pr01 C28 75.27(15) 3_656 . ?
O3 Pr02 Pr01 38.34(8) 2_646 4_566 ?
O3 Pr02 O6 145.90(12) 2_646 3_766 ?
O3 Pr02 O11 70.07(12) 2_646 2_656 ?
O3 Pr02 O4 52.30(11) 2_646 2_646 ?
O3 Pr02 O5 137.00(12) 2_646 3_766 ?
O3 Pr02 C20 26.93(13) 2_646 2_646 ?
O3 Pr02 C27 149.62(13) 2_646 3_766 ?
O7 Pr02 Pr01 142.23(9) . 4_566 ?
O7 Pr02 O3 104.43(12) . 2_646 ?
O7 Pr02 O6 71.65(11) . 3_766 ?
O7 Pr02 O9 134.98(13) . 1_655 ?
O7 Pr02 O11 155.12(11) . 2_656 ?
O7 Pr02 O4 80.94(12) . 2_646 ?
O7 Pr02 O5 117.12(12) . 3_766 ?
O7 Pr02 O2 79.46(13) . . ?
O7 Pr02 O13 67.06(13) . . ?
O7 Pr02 C20 89.90(13) . 2_646 ?
O7 Pr02 C27 95.07(14) . 3_766 ?
O6 Pr02 Pr01 132.15(8) 3_766 4_566 ?
O6 Pr02 C20 157.86(14) 3_766 2_646 ?
O6 Pr02 C27 26.18(14) 3_766 3_766 ?
O9 Pr02 Pr01 42.65(8) 1_655 4_566 ?
O9 Pr02 O3 68.59(11) 1_655 2_646 ?
O9 Pr02 O6 90.00(11) 1_655 3_766 ?
O9 Pr02 O11 67.05(12) 1_655 2_656 ?
O9 Pr02 O4 118.18(12) 1_655 2_646 ?
O9 Pr02 O5 74.25(12) 1_655 3_766 ?
O9 Pr02 O13 68.78(12) 1_655 . ?
O9 Pr02 C20 94.95(14) 1_655 2_646 ?
O9 Pr02 C27 81.13(13) 1_655 3_766 ?
O11 Pr02 Pr01 41.04(8) 2_656 4_566 ?
O11 Pr02 O6 126.81(11) 2_656 3_766 ?
O11 Pr02 C20 74.65(13) 2_656 2_646 ?
O11 Pr02 C27 100.86(14) 2_656 3_766 ?
O4 Pr02 Pr01 77.24(9) 2_646 4_566 ?
O4 Pr02 O6 150.23(12) 2_646 3_766 ?
O4 Pr02 O11 76.77(12) 2_646 2_656 ?
O4 Pr02 C20 25.72(13) 2_646 2_646 ?
O4 Pr02 C27 156.21(14) 2_646 3_766 ?
O5 Pr02 Pr01 98.84(9) 3_766 4_566 ?
O5 Pr02 O6 51.08(12) 3_766 3_766 ?
O5 Pr02 O11 76.15(12) 3_766 2_656 ?
O5 Pr02 O4 141.73(13) 3_766 2_646 ?
O5 Pr02 C20 150.80(14) 3_766 2_646 ?
O5 Pr02 C27 24.90(14) 3_766 3_766 ?
O2 Pr02 Pr01 123.88(9) . 4_566 ?
O2 Pr02 O3 126.48(12) . 2_646 ?
O2 Pr02 O6 86.85(12) . 3_766 ?
O2 Pr02 O9 141.82(13) . 1_655 ?
O2 Pr02 O11 84.77(12) . 2_656 ?
O2 Pr02 O4 76.74(12) . 2_646 ?
O2 Pr02 O5 74.33(13) . 3_766 ?
O2 Pr02 O13 145.75(13) . . ?
O2 Pr02 C20 102.06(14) . 2_646 ?
O2 Pr02 C27 79.47(14) . 3_766 ?
O13 Pr02 Pr01 88.69(9) . 4_566 ?
O13 Pr02 O3 71.36(12) . 2_646 ?
O13 Pr02 O6 76.29(13) . 3_766 ?
O13 Pr02 O11 129.15(12) . 2_656 ?
O13 Pr02 O4 103.81(13) . 2_646 ?
O13 Pr02 O5 114.22(13) . 3_766 ?
O13 Pr02 C20 85.41(15) . 2_646 ?
O13 Pr02 C27 95.99(15) . 3_766 ?
C20 Pr02 Pr01 58.42(11) 2_646 4_566 ?
C20 Pr02 C27 175.00(15) 2_646 3_766 ?
C27 Pr02 Pr01 116.75(11) 3_766 4_566 ?
Pr01 O3 Pr02 103.23(12) 3_666 2_656 ?
C20 O3 Pr01 126.8(3) . 3_666 ?
C20 O3 Pr02 92.4(3) . 2_656 ?
Pr02 O7 Pr01 108.26(13) . . ?
C28 O7 Pr01 88.2(3) . . ?
C28 O7 Pr02 155.3(4) . . ?
Pr01 O6 Pr02 108.04(12) 3_766 3_766 ?
C27 O6 Pr01 132.6(3) . 3_766 ?
C27 O6 Pr02 90.7(3) . 3_766 ?
Pr02 O9 Pr01 98.68(11) 1_455 4_466 ?
C60 O9 Pr01 90.5(3) . 4_466 ?
C60 O9 Pr02 134.0(3) . 1_455 ?
C28 O8 Pr01 99.4(3) . . ?
Pr02 O11 Pr01 99.53(13) 2_646 3_656 ?
C53 O11 Pr01 93.2(3) . 3_656 ?
C53 O11 Pr02 166.2(4) . 2_646 ?
C20 O4 Pr02 93.1(3) . 2_656 ?
C60 O10 Pr01 97.7(3) . 4_466 ?
C1 O1 Pr01 157.6(4) . . ?
C27 O5 Pr02 96.8(3) . 3_766 ?
C1 O2 Pr02 125.0(3) . . ?
C66 O13 Pr02 134.3(4) . . ?
C69 O14 Pr01 125.8(4) . . ?
C53 O12 Pr01 95.3(3) . 3_656 ?
O3 C20 Pr02 60.7(3) . 2_656 ?
O3 C20 C17 118.3(5) . . ?
O4 C20 Pr02 61.2(3) . 2_656 ?
O4 C20 O3 120.7(5) . . ?
O4 C20 C17 120.9(5) . . ?
C17 C20 Pr02 164.8(4) . 2_656 ?
O9 C60 Pr01 64.3(3) . 4_466 ?
O9 C60 C57 119.3(5) . . ?
O10 C60 Pr01 57.6(3) . 4_466 ?
O10 C60 O9 121.4(5) . . ?
O10 C60 C57 119.3(5) . . ?
C57 C60 Pr01 171.0(4) . 4_466 ?
C23 C24 C27 121.4(5) . . ?
C23 C24 C25 118.9(5) . . ?
C25 C24 C27 119.7(5) . . ?
O6 C27 Pr02 63.1(3) . 3_766 ?
O6 C27 C24 119.0(5) . . ?
O5 C27 Pr02 58.3(3) . 3_766 ?
O5 C27 O6 121.5(5) . . ?
O5 C27 C24 119.5(5) . . ?
C24 C27 Pr02 177.8(4) . 3_766 ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.6(6) . . ?
C22 C23 H23 119.7 . . ?
C16 C17 C20 119.9(5) . . ?
C18 C17 C20 120.9(5) . . ?
C18 C17 C16 119.2(5) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 C17 120.9(5) . . ?
C15 C16 H16 119.5 . . ?
C42 C43 C54 120.7(5) . . ?
C44 C43 C54 120.5(5) . . ?
C44 C43 C42 118.7(5) . . ?
O7 C28 Pr01 66.6(3) . . ?
O7 C28 C29 121.9(5) . . ?
O7 C28 C35 114.0(8) . . ?
O8 C28 Pr01 56.2(3) . . ?
O8 C28 O7 121.6(5) . . ?
O8 C28 C29 116.2(5) . . ?
O8 C28 C35 124.2(8) . . ?
C29 C28 Pr01 161.7(4) . . ?
C35 C28 Pr01 173.3(8) . . ?
C3 C2 C1 122.1(5) . . ?
C3 C2 C7 118.7(5) . . ?
C7 C2 C1 119.2(5) . . ?
O11 C53 Pr01 61.3(3) . 3_656 ?
O11 C53 C50 118.6(5) . . ?
O12 C53 Pr01 60.1(3) . 3_656 ?
O12 C53 O11 121.4(5) . . ?
O12 C53 C50 120.0(5) . . ?
C50 C53 Pr01 179.0(4) . 3_656 ?
C59 C54 C43 120.8(5) . . ?
C55 C54 C43 120.0(5) . . ?
C55 C54 C59 119.2(5) . . ?
C58 C57 C60 120.1(5) . . ?
C56 C57 C60 120.5(5) . . ?
C56 C57 C58 119.4(5) . . ?
O1 C1 C2 115.9(5) . . ?
O2 C1 O1 124.4(5) . . ?
O2 C1 C2 119.7(5) . . ?
C10 C9 H9 119.3 . . ?
C10 C9 C8 121.4(5) . . ?
C8 C9 H9 119.3 . . ?
C23 C22 H22 119.4 . . ?
C23 C22 C21 121.1(5) . . ?
C21 C22 H22 119.4 . . ?
C19 C14 C10 120.4(5) . . ?
C15 C14 C10 120.4(5) . . ?
C15 C14 C19 119.2(5) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 C43 120.7(5) . . ?
C41 C42 H42 119.7 . . ?
C43 C44 H44 118.9 . . ?
C43 C44 C45 122.3(5) . . ?
C45 C44 H44 118.9 . . ?
C49 C50 C53 122.0(10) . . ?
C49 C50 C51 117.3(19) . . ?
C51 C50 C53 119.5(8) . . ?
C51A C50 C53 119.3(6) . . ?
C49A C50 C53 122.0(7) . . ?
C49A C50 C51A 118.4(11) . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C8 121.6(5) . . ?
C8 C13 H13 119.2 . . ?
C9 C10 C14 120.4(5) . . ?
C11 C10 C9 119.1(5) . . ?
C11 C10 C14 120.5(5) . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 C36 120.0 . . ?
C36 C29 C28 119.3(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C41 121.0(5) . . ?
C37 C32 C31 120.0 . . ?
C37 C32 C41 118.9(5) . . ?
C32 C37 H37 120.0 . . ?
C32 C37 C36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C29 C36 H36 120.0 . . ?
C37 C36 C29 120.0 . . ?
C37 C36 H36 120.0 . . ?
C57 C58 H58 119.6 . . ?
C59 C58 C57 120.9(6) . . ?
C59 C58 H58 119.6 . . ?
C50 C49 H49 119.8 . . ?
C48 C49 C50 120(2) . . ?
C48 C49 H49 119.8 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(5) . . ?
C4 C3 H3 119.5 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.4(6) . . ?
C12 C11 H11 119.3 . . ?
C54 C59 H59 120.0 . . ?
C58 C59 C54 120.0(5) . . ?
C58 C59 H59 120.0 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(6) . . ?
C26 C25 H25 119.6 . . ?
C6 C5 C8 121.1(5) . . ?
C4 C5 C8 121.5(5) . . ?
C4 C5 C6 117.4(5) . . ?
C42 C41 C32 122.4(6) . . ?
C42 C41 C38 115.5(12) . . ?
C46 C41 C42 119.5(5) . . ?
C46 C41 C32 118.1(6) . . ?
C46 C41 C38 125.0(12) . . ?
C22 C21 C12 121.3(5) . . ?
C22 C21 C26 117.9(5) . . ?
C26 C21 C12 120.7(5) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.5(5) . . ?
C56 C55 H55 119.8 . . ?
C13 C12 C21 120.7(5) . . ?
C11 C12 C13 118.6(5) . . ?
C11 C12 C21 120.6(5) . . ?
C9 C8 C5 121.3(5) . . ?
C13 C8 C9 117.9(5) . . ?
C13 C8 C5 120.6(5) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(6) . . ?
C19 C18 H18 120.0 . . ?
C2 C7 H7 119.7 . . ?
C2 C7 C6 120.6(5) . . ?
C6 C7 H7 119.7 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 C57 120.0(5) . . ?
C55 C56 H56 120.0 . . ?
C44 C45 C47 120.7(5) . . ?
C44 C45 C46 117.1(5) . . ?
C46 C45 C47 122.2(5) . . ?
C48 C47 C45 120.8(10) . . ?
C48 C47 C52 115.8(18) . . ?
C52 C47 C45 120.3(8) . . ?
C52A C47 C45 120.7(6) . . ?
C48A C47 C45 120.9(7) . . ?
C48A C47 C52A 117.8(9) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.7(5) . . ?
C18 C19 H19 119.6 . . ?
C16 C15 C14 119.9(5) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C49 C48 C47 121(2) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C69 N01O C70 121.5(6) . . ?
C69 N01O C71 122.1(6) . . ?
C71 N01O C70 116.3(6) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(5) . . ?
C7 C6 H6 119.4 . . ?
C25 C26 C21 120.6(6) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C41 C46 C45 121.8(5) . . ?
C41 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C3 C4 C5 121.2(5) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C66 N01U C68 121.0(7) . . ?
C66 N01U C67 119.6(7) . . ?
C68 N01U C67 119.4(7) . . ?
O14 C69 N01O 125.4(6) . . ?
O14 C69 H69 117.3 . . ?
N01O C69 H69 117.3 . . ?
O13 C66 N01U 123.7(7) . . ?
O13 C66 H66 118.2 . . ?
N01U C66 H66 118.2 . . ?
C47 C52 H52 119.5 . . ?
C51 C52 C47 121.0(14) . . ?
C51 C52 H52 119.5 . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.7(14) . . ?
C52 C51 H51 119.6 . . ?
N01U C68 H68A 109.5 . . ?
N01U C68 H68B 109.5 . . ?
N01U C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N01O C70 H70A 109.5 . . ?
N01O C70 H70B 109.5 . . ?
N01O C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N01U C67 H67A 109.5 . . ?
N01U C67 H67B 109.5 . . ?
N01U C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N01O C71 H71A 109.5 . . ?
N01O C71 H71B 109.5 . . ?
N01O C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C34 C35 C28 121.9(12) . . ?
C34 C35 C40 117.3(12) . . ?
C40 C35 C28 118.5(11) . . ?
C33 C38 C41 123.6(13) . . ?
C33 C38 C39 115.4(12) . . ?
C39 C38 C41 120.9(12) . . ?
C35 C34 H34 119.4 . . ?
C35 C34 C33 121.2(13) . . ?
C33 C34 H34 119.4 . . ?
C38 C33 C34 121.4(14) . . ?
C38 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C35 C40 H40 120.0 . . ?
C39 C40 C35 120.0(13) . . ?
C39 C40 H40 120.0 . . ?
C38 C39 H39 118.4 . . ?
C40 C39 C38 123.3(13) . . ?
C40 C39 H39 118.4 . . ?
C47 C52A H52A 120.4 . . ?
C51A C52A C47 119.3(8) . . ?
C51A C52A H52A 120.4 . . ?
C50 C51A H51A 119.3 . . ?
C52A C51A C50 121.4(9) . . ?
C52A C51A H51A 119.3 . . ?
C50 C49A H49A 119.8 . . ?
C48A C49A C50 120.4(12) . . ?
C48A C49A H49A 119.8 . . ?
C47 C48A H48A 119.5 . . ?
C49A C48A C47 121.1(12) . . ?
C49A C48A H48A 119.5 . . ?
O15 C1D H1D 117.2 . . ?
O15 C1D N1 125.7 . . ?
N1 C1D H1D 117.2 . . ?
C1D N1 C1E 121.7 . . ?
C1D N1 C1F 120.5 . . ?
C1E N1 C1F 117.8 . . ?
N1 C1E H1EA 109.5 . . ?
N1 C1E H1EB 109.5 . . ?
N1 C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
N1 C1F H1FA 109.5 . . ?
N1 C1F H1FB 109.5 . . ?
N1 C1F H1FC 109.5 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 109.5 . . ?
O16 C1A H1A 117.2 . . ?
O16 C1A N4 125.7 . . ?
N4 C1A H1A 117.2 . . ?
C1A N4 C1B 121.7 . . ?
C1A N4 C1C 120.5 . . ?
C1B N4 C1C 117.8 . . ?
N4 C1B H1BA 109.5 . . ?
N4 C1B H1BB 109.5 . . ?
N4 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
N4 C1C H1CA 109.5 . . ?
N4 C1C H1CB 109.5 . . ?
N4 C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?

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
Pr01 O3 C20 Pr02 108.5(3) 3_666 . . 2_656 ?
Pr01 O3 C20 O4 95.6(6) 3_666 . . . ?
Pr01 O3 C20 C17 -88.9(6) 3_666 . . . ?
Pr01 O7 C28 O8 -11.9(5) . . . . ?
Pr01 O7 C28 C29 161.6(5) . . . . ?
Pr01 O7 C28 C35 172.8(9) . . . . ?
Pr01 O6 C27 Pr02 -115.5(4) 3_766 . . 3_766 ?
Pr01 O6 C27 O5 -115.5(5) 3_766 . . . ?
Pr01 O6 C27 C24 64.3(6) 3_766 . . . ?
Pr01 O9 C60 O10 8.0(5) 4_466 . . . ?
Pr01 O9 C60 C57 -170.8(4) 4_466 . . . ?
Pr01 O8 C28 O7 13.2(6) . . . . ?
Pr01 O8 C28 C29 -160.7(4) . . . . ?
Pr01 O8 C28 C35 -172.0(10) . . . . ?
Pr01 O11 C53 O12 0.4(5) 3_656 . . . ?
Pr01 O11 C53 C50 178.9(4) 3_656 . . . ?
Pr01 O10 C60 O9 -8.5(5) 4_466 . . . ?
Pr01 O10 C60 C57 170.2(4) 4_466 . . . ?
Pr01 O1 C1 O2 0.0(13) . . . . ?
Pr01 O1 C1 C2 177.7(6) . . . . ?
Pr01 O14 C69 N01O 166.0(6) . . . . ?
Pr01 O12 C53 O11 -0.4(5) 3_656 . . . ?
Pr01 O12 C53 C50 -178.9(4) 3_656 . . . ?
Pr01 C28 C29 C30 -70.7(14) . . . . ?
Pr01 C28 C29 C36 113.8(12) . . . . ?
Pr02 O3 C20 O4 -12.8(5) 2_656 . . . ?
Pr02 O3 C20 C17 162.7(4) 2_656 . . . ?
Pr02 O7 C28 Pr01 132.9(9) . . . . ?
Pr02 O7 C28 O8 121.0(8) . . . . ?
Pr02 O7 C28 C29 -65.5(11) . . . . ?
Pr02 O7 C28 C35 -54.3(13) . . . . ?
Pr02 O6 C27 O5 0.0(5) 3_766 . . . ?
Pr02 O6 C27 C24 179.9(4) 3_766 . . . ?
Pr02 O9 C60 Pr01 -102.6(4) 1_455 . . 4_466 ?
Pr02 O9 C60 O10 -94.6(6) 1_455 . . . ?
Pr02 O9 C60 C57 86.6(6) 1_455 . . . ?
Pr02 O11 C53 Pr01 157.2(14) 2_646 . . 3_656 ?
Pr02 O11 C53 O12 157.6(11) 2_646 . . . ?
Pr02 O11 C53 C50 -23.9(17) 2_646 . . . ?
Pr02 O4 C20 O3 12.8(5) 2_656 . . . ?
Pr02 O4 C20 C17 -162.6(5) 2_656 . . . ?
Pr02 O5 C27 O6 -0.1(6) 3_766 . . . ?
Pr02 O5 C27 C24 -179.9(4) 3_766 . . . ?
Pr02 O2 C1 O1 20.4(7) . . . . ?
Pr02 O2 C1 C2 -157.1(3) . . . . ?
Pr02 O13 C66 N01U -166.9(4) . . . . ?
Pr02 C20 C17 C16 63.6(16) 2_656 . . . ?
Pr02 C20 C17 C18 -114.6(14) 2_656 . . . ?
O3 C20 C17 C16 -18.4(8) . . . . ?
O3 C20 C17 C18 163.4(5) . . . . ?
O7 C28 C29 C30 176.2(5) . . . . ?
O7 C28 C29 C36 0.7(9) . . . . ?
O7 C28 C35 C34 -48(2) . . . . ?
O7 C28 C35 C40 149.4(15) . . . . ?
O9 C60 C57 C58 19.0(8) . . . . ?
O9 C60 C57 C56 -160.3(5) . . . . ?
O8 C28 C29 C30 -9.9(7) . . . . ?
O8 C28 C29 C36 174.6(5) . . . . ?
O8 C28 C35 C34 136.7(18) . . . . ?
O8 C28 C35 C40 -26(2) . . . . ?
O11 C53 C50 C49 -25(9) . . . . ?
O11 C53 C50 C51 142.5(14) . . . . ?
O11 C53 C50 C51A 164.0(9) . . . . ?
O11 C53 C50 C49A -23(5) . . . . ?
O4 C20 C17 C16 157.1(5) . . . . ?
O4 C20 C17 C18 -21.2(8) . . . . ?
O10 C60 C57 C58 -159.8(5) . . . . ?
O10 C60 C57 C56 20.9(8) . . . . ?
O12 C53 C50 C49 154(9) . . . . ?
O12 C53 C50 C51 -39.0(15) . . . . ?
O12 C53 C50 C51A -17.4(11) . . . . ?
O12 C53 C50 C49A 156(5) . . . . ?
C20 C17 C16 C15 -176.9(5) . . . . ?
C20 C17 C18 C19 179.3(5) . . . . ?
C60 C57 C58 C59 -177.7(5) . . . . ?
C60 C57 C56 C55 176.3(5) . . . . ?
C24 C23 C22 C21 0.3(9) . . . . ?
C24 C25 C26 C21 -1.2(10) . . . . ?
C27 C24 C23 C22 -174.8(5) . . . . ?
C27 C24 C25 C26 175.3(5) . . . . ?
C23 C24 C27 O6 19.4(8) . . . . ?
C23 C24 C27 O5 -160.8(5) . . . . ?
C23 C24 C25 C26 -1.7(9) . . . . ?
C23 C22 C21 C12 175.4(5) . . . . ?
C23 C22 C21 C26 -3.1(9) . . . . ?
C17 C16 C15 C14 -2.2(8) . . . . ?
C17 C18 C19 C14 -2.5(9) . . . . ?
C16 C17 C18 C19 1.0(8) . . . . ?
C43 C54 C59 C58 174.7(5) . . . . ?
C43 C54 C55 C56 -176.1(5) . . . . ?
C43 C42 C41 C32 176.5(5) . . . . ?
C43 C42 C41 C46 -1.3(8) . . . . ?
C43 C42 C41 C38 179.3(8) . . . . ?
C43 C44 C45 C47 179.1(5) . . . . ?
C43 C44 C45 C46 1.0(9) . . . . ?
C28 C29 C30 C31 -175.5(7) . . . . ?
C28 C29 C36 C37 175.5(7) . . . . ?
C28 C35 C34 C33 -170.4(15) . . . . ?
C28 C35 C40 C39 171.7(16) . . . . ?
C2 C3 C4 C5 -0.1(9) . . . . ?
C2 C7 C6 C5 1.3(9) . . . . ?
C53 C50 C49 C48 175(11) . . . . ?
C53 C50 C51 C52 -176.5(12) . . . . ?
C53 C50 C51A C52A -179.0(7) . . . . ?
C53 C50 C49A C48A -179(6) . . . . ?
C54 C43 C42 C41 -174.6(5) . . . . ?
C54 C43 C44 C45 174.8(5) . . . . ?
C54 C55 C56 C57 1.6(8) . . . . ?
C57 C58 C59 C54 1.3(9) . . . . ?
C1 C2 C3 C4 -179.9(5) . . . . ?
C1 C2 C7 C6 179.3(5) . . . . ?
C9 C10 C11 C12 -1.0(8) . . . . ?
C22 C21 C12 C13 -148.2(6) . . . . ?
C22 C21 C12 C11 28.4(8) . . . . ?
C22 C21 C26 C25 3.6(9) . . . . ?
C14 C10 C11 C12 178.8(5) . . . . ?
C42 C43 C54 C59 34.5(8) . . . . ?
C42 C43 C54 C55 -148.1(5) . . . . ?
C42 C43 C44 C45 -1.4(8) . . . . ?
C42 C41 C46 C45 0.9(9) . . . . ?
C42 C41 C38 C33 99(2) . . . . ?
C42 C41 C38 C39 -77(2) . . . . ?
C44 C43 C54 C59 -141.5(6) . . . . ?
C44 C43 C54 C55 35.8(8) . . . . ?
C44 C43 C42 C41 1.5(8) . . . . ?
C44 C45 C47 C48 -34(6) . . . . ?
C44 C45 C47 C52 166.8(16) . . . . ?
C44 C45 C47 C52A 142.0(10) . . . . ?
C44 C45 C47 C48A -30(3) . . . . ?
C44 C45 C46 C41 -0.7(9) . . . . ?
C50 C49 C48 C47 7(24) . . . . ?
C50 C49A C48A C47 -5(13) . . . . ?
C10 C9 C8 C13 -0.9(8) . . . . ?
C10 C9 C8 C5 175.8(5) . . . . ?
C10 C14 C19 C18 -178.6(5) . . . . ?
C10 C14 C15 C16 -179.1(5) . . . . ?
C10 C11 C12 C13 -0.6(8) . . . . ?
C10 C11 C12 C21 -177.2(5) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C29 C36 C37 0.0 . . . . ?
C30 C31 C32 C37 0.0 . . . . ?
C30 C31 C32 C41 177.1(8) . . . . ?
C31 C32 C37 C36 0.0 . . . . ?
C31 C32 C41 C42 -108.6(7) . . . . ?
C31 C32 C41 C46 69.3(8) . . . . ?
C32 C37 C36 C29 0.0 . . . . ?
C32 C41 C46 C45 -177.0(6) . . . . ?
C37 C32 C41 C42 68.6(8) . . . . ?
C37 C32 C41 C46 -113.6(6) . . . . ?
C36 C29 C30 C31 0.0 . . . . ?
C58 C57 C56 C55 -3.0(8) . . . . ?
C49 C50 C51 C52 -9(9) . . . . ?
C3 C2 C1 O1 165.2(5) . . . . ?
C3 C2 C1 O2 -17.0(8) . . . . ?
C3 C2 C7 C6 -0.3(8) . . . . ?
C59 C54 C55 C56 1.3(8) . . . . ?
C25 C24 C27 O6 -157.6(5) . . . . ?
C25 C24 C27 O5 22.2(8) . . . . ?
C25 C24 C23 C22 2.2(8) . . . . ?
C41 C32 C37 C36 -177.2(8) . . . . ?
C41 C38 C33 C34 174(2) . . . . ?
C41 C38 C39 C40 -172.5(17) . . . . ?
C55 C54 C59 C58 -2.7(8) . . . . ?
C12 C13 C8 C9 -0.7(8) . . . . ?
C12 C13 C8 C5 -177.4(5) . . . . ?
C12 C21 C26 C25 -174.9(5) . . . . ?
C8 C9 C10 C14 -178.1(5) . . . . ?
C8 C9 C10 C11 1.7(9) . . . . ?
C8 C13 C12 C11 1.4(8) . . . . ?
C8 C13 C12 C21 178.0(5) . . . . ?
C8 C5 C6 C7 177.2(5) . . . . ?
C8 C5 C4 C3 -177.8(5) . . . . ?
C18 C17 C16 C15 1.3(8) . . . . ?
C7 C2 C1 O1 -14.3(7) . . . . ?
C7 C2 C1 O2 163.4(5) . . . . ?
C7 C2 C3 C4 -0.3(8) . . . . ?
C56 C57 C58 C59 1.6(8) . . . . ?
C45 C47 C48 C49 180(12) . . . . ?
C45 C47 C52 C51 179.7(13) . . . . ?
C45 C47 C52A C51A 176.5(7) . . . . ?
C45 C47 C48A C49A -174(6) . . . . ?
C47 C45 C46 C41 -178.8(6) . . . . ?
C47 C52 C51 C50 -6(2) . . . . ?
C47 C52A C51A C50 0.7(13) . . . . ?
C19 C14 C10 C9 134.8(6) . . . . ?
C19 C14 C10 C11 -45.0(8) . . . . ?
C19 C14 C15 C16 0.8(8) . . . . ?
C15 C14 C10 C9 -45.3(8) . . . . ?
C15 C14 C10 C11 134.9(6) . . . . ?
C15 C14 C19 C18 1.5(8) . . . . ?
C48 C47 C52 C51 20(6) . . . . ?
C6 C5 C8 C9 159.1(5) . . . . ?
C6 C5 C8 C13 -24.3(8) . . . . ?
C6 C5 C4 C3 1.0(8) . . . . ?
C26 C21 C12 C13 30.2(8) . . . . ?
C26 C21 C12 C11 -153.2(6) . . . . ?
C46 C41 C38 C33 -80(3) . . . . ?
C46 C41 C38 C39 104(2) . . . . ?
C46 C45 C47 C48 144(6) . . . . ?
C46 C45 C47 C52 -15.2(17) . . . . ?
C46 C45 C47 C52A -40.1(12) . . . . ?
C46 C45 C47 C48A 148(3) . . . . ?
C4 C5 C8 C9 -22.2(8) . . . . ?
C4 C5 C8 C13 154.4(5) . . . . ?
C4 C5 C6 C7 -1.6(8) . . . . ?
C52 C47 C48 C49 -20(16) . . . . ?
C51 C50 C49 C48 8(20) . . . . ?
C68 N01U C66 O13 179.9(6) . . . . ?
C70 N01O C69 O14 0.7(13) . . . . ?
C67 N01U C66 O13 0.3(11) . . . . ?
C71 N01O C69 O14 -175.0(9) . . . . ?
C35 C34 C33 C38 9(3) . . . . ?
C35 C40 C39 C38 -10(3) . . . . ?
C38 C41 C46 C45 -179.8(9) . . . . ?
C34 C35 C40 C39 8(3) . . . . ?
C33 C38 C39 C40 11(4) . . . . ?
C40 C35 C34 C33 -8(3) . . . . ?
C39 C38 C33 C34 -10(3) . . . . ?
C52A C47 C48A C49A 14(9) . . . . ?
C51A C50 C49A C48A -5(11) . . . . ?
C49A C50 C51A C52A 8(5) . . . . ?
C48A C47 C52A C51A -11(3) . . . . ?
O15 C1D N1 C1E 180.0 . . . . ?
O15 C1D N1 C1F 0.0 . . . . ?
O16 C1A N4 C1B 180.0 . . . . ?
O16 C1A N4 C1C 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 88 electrons were 
found in a volume of 1494Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[H2O] per formula unit 
which account for 80 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.449 0.000 -0.345 746.8 44.2 '4 water'
2 0.385 0.500 -0.696 746.8 44.2 '4 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2024-04-19
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.149
_oxdiff_exptl_absorpt_empirical_full_min 0.924
_vrf_PLAT220_sx870               
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        9.0 Ratio 
RESPONSE: coordinated DMF molecules have larger values of Ueq thanthe 
framework
;
_vrf_PLAT910_sx870               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note  
RESPONSE: missing reflexions were masked by the beamstop
;
####################################################################### 
# 
# 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_sx876
_database_code_depnum_ccdc_archive 'CCDC 2384454'
loop_
_audit_author_name
_audit_author_address
'Inigo J Vitorica Yrezabal'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2024-09-16 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-05-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 Ce N O7, 0.5(C3 H7 N O), 0.35[C3H7NO]'
_chemical_formula_sum            'C32.55 H27.95 Ce N1.85 O7.85'
_chemical_formula_weight         710.74
_chemical_melting_point          ?
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'
Ce Ce -0.2486 2.6331 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.0927(3)
_cell_length_b                   27.9263(5)
_cell_length_c                   16.1650(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.249(2)
_cell_angle_gamma                90
_cell_volume                     6758.8(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9156
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      20.3050
_cell_measurement_theta_min      3.1830
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    1.395
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1565
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            114197
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.256
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         2.796
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -15.00   1.00   20.00    --  -14.81 144.00  25.52   69
  2  ω    -88.00  58.00   1.00   20.00    --  -14.81   0.00 -90.00  146
  3  ω    -14.00  42.00   1.00   20.00    --   15.75  77.00 -30.00   56
  4  ω    -42.00  46.00   1.00   20.00    --   15.75 -77.00  90.00   88
  5  ω    -14.00  42.00   1.00   20.00    --   15.75  77.00  30.00   56
  6  ω      9.00  78.00   1.00   20.00    --   15.75-132.00 -75.18   69
  7  ω    -53.00  37.00   1.00   20.00    --   15.75 -57.00 -30.00   90
  8  ω     -6.00  85.00   1.00   20.00    --   15.75  57.00 120.00   91
  9  ω     -6.00  85.00   1.00   20.00    --   15.75  57.00-120.00   91
 10  ω    -79.00 -12.00   1.00   20.00    --  -14.81 136.00 -84.91   67
 11  ω    -91.00 -39.00   1.00   20.00    --  -14.81-178.00 150.00   52
 12  ω    -35.00  54.00   1.00   20.00    --  -14.81  57.00 150.00   89
 13  ω    -83.00 -51.00   1.00   20.00    --  -14.81 142.00 -24.43   32
 14  ω    -14.00  42.00   1.00   20.00    --   15.75  77.00-180.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0049681000
_diffrn_orient_matrix_UB_12      -0.0200792000
_diffrn_orient_matrix_UB_13      -0.0258742000
_diffrn_orient_matrix_UB_21      0.0260894000
_diffrn_orient_matrix_UB_22      0.0140017000
_diffrn_orient_matrix_UB_23      -0.0244486000
_diffrn_orient_matrix_UB_31      0.0392315000
_diffrn_orient_matrix_UB_32      -0.0067601000
_diffrn_orient_matrix_UB_33      0.0262616000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7050
_reflns_number_total             9681
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 40.84a (release 31-07-2020))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.618
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         9681
_refine_ls_number_restraints     678
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²+8.3215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1214
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C31-C38 \\sim C31-C32
 with sigma of 0.02
 C44-C35 \\sim C44-C41
 with sigma of 0.02
 C38-C43 \\sim C32-C33
 with sigma of 0.02
 C38-C37 \\sim C32-C39
 with sigma of 0.02
 C35-C42 \\sim C41-C34
 with sigma of 0.02
 C35-C36 \\sim C41-C40
 with sigma of 0.02
 C43-C42 \\sim C33-C34
 with sigma of 0.02
 C37-C36 \\sim C39-C40
 with sigma of 0.02
 C31-C43 \\sim C31-C33
 with sigma of 0.04
 C31-C37 \\sim C31-C39
 with sigma of 0.04
 C44-C42 \\sim C44-C34
 with sigma of 0.04
 C44-C36 \\sim C44-C40
 with sigma of 0.04
 C38-C42 \\sim C32-C34
 with sigma of 0.04
 C38-C36 \\sim C32-C40
 with sigma of 0.04
 C35-C43 \\sim C41-C33
 with sigma of 0.04
 C35-C37 \\sim C41-C39
 with sigma of 0.04
 C43-C37 \\sim C33-C39
 with sigma of 0.04
 C42-C36 \\sim C34-C40
 with sigma of 0.04
 N4-C72 \\sim N4-C8
 with sigma of 0.02
 N3-C70 \\sim N3-C23
 with sigma of 0.02
 C56-C53 \\sim C56-C53A
 with sigma of 0.02
 C53-C54 \\sim C53A-C54A
 with sigma of 0.02
 C53-C52 \\sim C53A-C52A
 with sigma of 0.02
 C46-C50 \\sim C46-C50A
 with sigma of 0.02
 C54-C55 \\sim C54A-C55A
 with sigma of 0.02
 C55-C50 \\sim C55A-C50A
 with sigma of 0.02
 C50-C51 \\sim C50A-C51A
 with sigma of 0.02
 C51-C52 \\sim C51A-C52A
 with sigma of 0.02
 C56-C54 \\sim C56-C54A
 with sigma of 0.04
 C56-C52 \\sim C56-C52A
 with sigma of 0.04
 C53-C55 \\sim C53A-C55A
 with sigma of 0.04
 C53-C51 \\sim C53A-C51A
 with sigma of 0.04
 C46-C55 \\sim C46-C55A
 with sigma of 0.04
 C46-C51 \\sim C46-C51A
 with sigma of 0.04
 C54-C50 \\sim C54A-C50A
 with sigma of 0.04
 C54-C52 \\sim C54A-C52A
 with sigma of 0.04
 C55-C51 \\sim C55A-C51A
 with sigma of 0.04
 C50-C52 \\sim C50A-C52A
 with sigma of 0.04
2. Restrained planarity
 C71, O15, N4, C72, C8
 with sigma of 0.1
 C19, O16, N3, C70, C23
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C38 \\sim C35 \\sim C43 \\sim C42 \\sim C37 \\sim C36 \\sim C32 \\sim C41 \\sim
C33 \\sim C34 \\sim C39 \\sim C40: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
C71 \\sim O15 \\sim N4 \\sim C72 \\sim C8: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C19 \\sim O16 \\sim N3 \\sim C70 \\sim C23: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C71 \\sim O15 \\sim N4 \\sim C72 \\sim C8 \\sim C19 \\sim O16 \\sim N3 \\sim
C70 \\sim C23: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
C53 \\sim C54 \\sim C55 \\sim C50 \\sim C51 \\sim C52 \\sim C53A \\sim C54A
\\sim C55A \\sim C50A \\sim C51A \\sim C52A: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 2A
C52A \\sim C52 \\sim C51 \\sim C51A \\sim C50 \\sim C50A \\sim C54 \\sim C54A
\\sim C53A \\sim C53 \\sim C55 \\sim C55A: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004 within 2A
4. Rigid body (RIGU) restrains
 C38, C35, C43, C42, C37, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32, C41, C33, C34, C39, C40
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C71, O15, N4, C72, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, O16, N3, C70, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C53, C54, C55, C50, C51, C52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C53A, C54A, C55A, C50A, C51A, C52A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C32)=Sof(C41)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C39)=Sof(H39)=
 Sof(C40)=Sof(H40)=Sof(C19)=Sof(H19)=Sof(O16)=Sof(N3)=Sof(C70)=Sof(H70A)=
 Sof(H70B)=Sof(H70C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=1-FVAR(1)
 Sof(C38)=Sof(C35)=Sof(C43)=Sof(H43)=Sof(C42)=Sof(H42)=Sof(C37)=Sof(H37)=
 Sof(C36)=Sof(H36)=Sof(C71)=Sof(H71)=Sof(O15)=Sof(N4)=Sof(C72)=Sof(H72A)=
 Sof(H72B)=Sof(H72C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(1)
 Sof(C53A)=Sof(C54A)=Sof(H54A)=Sof(C55A)=Sof(H55A)=Sof(C50A)=Sof(C51A)=
 Sof(H51A)=Sof(C52A)=Sof(H52A)=1-FVAR(2)
 Sof(C53)=Sof(C54)=Sof(H54)=Sof(C55)=Sof(H55)=Sof(C50)=Sof(C51)=Sof(H51)=
 Sof(C52)=Sof(H52)=FVAR(2)
6.a Free rotating group:
 C71(O15,N4,C72,C8), C19(O16,N3,C70,C23)
6.b Me refined with riding coordinates:
 C69(H69A,H69B,H69C), C68(H68A,H68B,H68C), C65(H65A,H65B,H65C), C66(H66A,H66B,
 H66C), C72(H72A,H72B,H72C), C8(H8A,H8B,H8C), C70(H70A,H70B,H70C), C23(H23A,
 H23B,H23C)
6.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C20(H20), C49(H49), C28(H28), C12(H12), C47(H47), C10(H10),
 C54(H54), C7(H7), C14(H14), C17(H17), C55(H55), C59(H59), C25(H25), C3(H3),
 C62(H62), C58(H58), C6(H6), C16(H16), C26(H26), C4(H4), C45(H45), C29(H29),
 C61(H61), C43(H43), C67(H67), C64(H64), C51(H51), C42(H42), C52(H52), C37(H37),
  C36(H36), C33(H33), C34(H34), C39(H39), C40(H40), C71(H71), C19(H19),
 C54A(H54A), C55A(H55A), C51A(H51A), C52A(H52A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ce1 Ce 0.83687(3) 0.24733(2) 0.52681(2) 0.01390(13) Uani 1 1 d . . . . .
Ce2 Ce 0.80773(3) 0.26511(2) 0.78078(2) 0.01632(13) Uani 1 1 d . . . . .
O5 O 0.2556(3) 0.72086(15) 0.6031(3) 0.0172(11) Uani 1 1 d . . . . .
O10 O -0.0725(3) 0.24274(15) 0.8950(3) 0.0201(11) Uani 1 1 d . . . . .
O7 O 0.7377(3) 0.22600(15) 0.6529(3) 0.0203(11) Uani 1 1 d . . . . .
O4 O 1.0758(3) 0.73593(15) 0.3283(3) 0.0182(11) Uani 1 1 d . . . . .
O2 O 0.7377(3) 0.33503(15) 0.7051(3) 0.0225(11) Uani 1 1 d . . . . .
O6 O 0.3524(3) 0.76344(16) 0.6859(3) 0.0240(12) Uani 1 1 d . . . . .
O1 O 0.7834(3) 0.31968(15) 0.5815(3) 0.0227(12) Uani 1 1 d . . . . .
O12 O 0.1924(3) -0.15584(15) 0.4625(3) 0.0230(12) Uani 1 1 d . . . . .
O9 O -0.0678(3) 0.18289(16) 0.9849(3) 0.0224(11) Uani 1 1 d . . . . .
O3 O 1.0642(3) 0.67828(16) 0.2338(3) 0.0234(12) Uani 1 1 d . . . . .
O8 O 0.6728(3) 0.22729(16) 0.5233(3) 0.0243(12) Uani 1 1 d . . . . .
O11 O 0.1881(3) -0.18170(15) 0.5907(3) 0.0180(11) Uani 1 1 d . . . . .
O14 O 0.9834(3) 0.19796(16) 0.5398(3) 0.0236(12) Uani 1 1 d . . . . .
O13 O 0.8473(4) 0.17822(17) 0.7728(3) 0.0324(13) Uani 1 1 d . . . . .
C30 C 0.3374(5) 0.7318(2) 0.6321(4) 0.0212(17) Uani 1 1 d . . . . .
C31 C 0.6728(5) 0.2171(2) 0.5989(5) 0.0179(16) Uani 1 1 d D . . . .
C18 C 0.9596(5) 0.6782(2) 0.3310(4) 0.0202(17) Uani 1 1 d . . . . .
C56 C 0.1963(4) -0.1475(2) 0.5388(4) 0.0167(16) Uani 1 1 d D . . . .
C22 C 1.0372(4) 0.6984(2) 0.2954(4) 0.0182(16) Uani 1 1 d . . . . .
C21 C 0.8444(4) 0.6852(2) 0.4207(4) 0.0190(17) Uani 1 1 d . . . . .
H21 H 0.812134 0.704369 0.455185 0.023 Uiso 1 1 calc R U . . .
C20 C 0.9123(4) 0.7053(2) 0.3824(4) 0.0210(17) Uani 1 1 d . . . . .
H20 H 0.926796 0.738097 0.391413 0.025 Uiso 1 1 calc R U . . .
C1 C 0.7534(4) 0.3474(2) 0.6342(5) 0.0173(16) Uani 1 1 d . . . . .
C63 C -0.0401(5) 0.2021(2) 0.9236(4) 0.0193(17) Uani 1 1 d . . . . .
C49 C 0.3058(5) 0.1348(2) 0.7327(4) 0.0193(17) Uani 1 1 d . . . . .
H49 H 0.319771 0.165581 0.755764 0.023 Uiso 1 1 calc R U . . .
C27 C 0.4102(4) 0.7037(2) 0.6025(4) 0.0185(16) Uani 1 1 d . . . . .
C48 C 0.2284(4) 0.1117(2) 0.7505(4) 0.0149(16) Uani 1 1 d . . . . .
C28 C 0.3926(4) 0.6599(2) 0.5666(4) 0.0209(17) Uani 1 1 d . . . . .
H28 H 0.332992 0.648294 0.558113 0.025 Uiso 1 1 calc R U . . .
C57 C 0.1633(4) 0.1360(2) 0.7992(4) 0.0157(16) Uani 1 1 d . . . . .
C44 C 0.3624(4) 0.1141(2) 0.6824(4) 0.0188(17) Uani 1 1 d D . . . .
C15 C 0.8229(4) 0.6369(2) 0.4090(4) 0.0198(17) Uani 1 1 d . . . . .
C2 C 0.7378(4) 0.3982(2) 0.6053(4) 0.0190(17) Uani 1 1 d . . . . .
C12 C 0.6827(5) 0.6408(3) 0.4792(4) 0.0264(18) Uani 1 1 d . . . . .
H12 H 0.676276 0.673509 0.463583 0.032 Uiso 1 1 calc R U . . .
C53 C 0.214(3) -0.0986(6) 0.5725(16) 0.0202(19) Uani 0.61(2) 1 d D U P A 1
C9 C 0.6999(4) 0.5439(2) 0.5243(4) 0.0208(17) Uani 1 1 d . . . . .
C24 C 0.5484(5) 0.6492(2) 0.5512(4) 0.0203(17) Uani 1 1 d . . . . .
C46 C 0.2659(5) 0.0442(2) 0.6664(4) 0.0260(18) Uani 1 1 d D . . . .
C47 C 0.2112(5) 0.0664(2) 0.7161(4) 0.0226(17) Uani 1 1 d . . . . .
H47 H 0.158919 0.050113 0.727605 0.027 Uiso 1 1 calc R U . . .
C10 C 0.7615(5) 0.5654(2) 0.4785(4) 0.0220(17) Uani 1 1 d . . . . .
H10 H 0.809174 0.546743 0.462581 0.026 Uiso 1 1 calc R U . . .
C11 C 0.7547(5) 0.6141(2) 0.4551(4) 0.0204(17) Uani 1 1 d . . . . .
C54 C 0.189(3) -0.0845(7) 0.6482(16) 0.0202(19) Uani 0.61(2) 1 d D U P A 1
H54 H 0.163265 -0.107255 0.681972 0.024 Uiso 0.61(2) 1 calc R U P A 1
C38 C 0.5921(9) 0.1880(9) 0.6158(11) 0.015(4) Uani 0.534(6) 1 d D U P B 1
C7 C 0.6879(5) 0.4291(2) 0.6460(4) 0.0218(17) Uani 1 1 d . . . . .
H7 H 0.661159 0.417981 0.692543 0.026 Uiso 1 1 calc R U . . .
C14 C 0.6293(5) 0.5719(2) 0.5454(4) 0.0241(18) Uani 1 1 d . . . . .
H14 H 0.585284 0.557490 0.574521 0.029 Uiso 1 1 calc R U . . .
C5 C 0.7105(4) 0.4933(2) 0.5514(4) 0.0208(17) Uani 1 1 d . . . . .
C17 C 0.9354(5) 0.6304(3) 0.3159(5) 0.031(2) Uani 1 1 d . . . . .
H17 H 0.965462 0.611716 0.279016 0.037 Uiso 1 1 calc R U . . .
C55 C 0.199(5) -0.0376(10) 0.675(3) 0.0201(19) Uani 0.61(2) 1 d D U P A 1
H55 H 0.180562 -0.028698 0.726745 0.024 Uiso 0.61(2) 1 calc R U P A 1
C59 C 0.0809(4) 0.2063(2) 0.8299(4) 0.0209(17) Uani 1 1 d . . . . .
H59 H 0.068477 0.239385 0.821270 0.025 Uiso 1 1 calc R U . . .
C25 C 0.5654(5) 0.6946(2) 0.5862(4) 0.0217(17) Uani 1 1 d . . . . .
H25 H 0.624197 0.707367 0.592027 0.026 Uiso 1 1 calc R U . . .
C3 C 0.7744(5) 0.4142(2) 0.5360(4) 0.0230(18) Uani 1 1 d . . . . .
H3 H 0.809175 0.393066 0.507236 0.028 Uiso 1 1 calc R U . . .
C62 C 0.1142(5) 0.1096(2) 0.8512(4) 0.0234(18) Uani 1 1 d . . . . .
H62 H 0.124916 0.076248 0.857642 0.028 Uiso 1 1 calc R U . . .
C50 C 0.2368(12) -0.0032(4) 0.6275(9) 0.0202(19) Uani 0.61(2) 1 d D U P A 1
C58 C 0.1468(5) 0.1848(2) 0.7911(5) 0.0245(18) Uani 1 1 d . . . . .
H58 H 0.181560 0.203737 0.758425 0.029 Uiso 1 1 calc R U . . .
C13 C 0.6216(4) 0.6202(2) 0.5249(5) 0.0233(18) Uani 1 1 d . . . . .
C6 C 0.6755(5) 0.4763(2) 0.6207(4) 0.0222(17) Uani 1 1 d . . . . .
H6 H 0.642460 0.497258 0.651449 0.027 Uiso 1 1 calc R U . . .
C16 C 0.8682(5) 0.6103(3) 0.3544(5) 0.0298(19) Uani 1 1 d . . . . .
H16 H 0.852234 0.577827 0.343634 0.036 Uiso 1 1 calc R U . . .
C60 C 0.0320(5) 0.1796(2) 0.8819(4) 0.0211(17) Uani 1 1 d . . . . .
C26 C 0.4963(5) 0.7207(2) 0.6125(4) 0.0239(18) Uani 1 1 d . . . . .
H26 H 0.508625 0.751019 0.637935 0.029 Uiso 1 1 calc R U . . .
C35 C 0.4414(13) 0.1384(14) 0.6566(15) 0.021(4) Uani 0.534(6) 1 d D U P B 1
C4 C 0.7606(5) 0.4608(2) 0.5086(5) 0.0269(18) Uani 1 1 d . . . . .
H4 H 0.784997 0.471194 0.460320 0.032 Uiso 1 1 calc R U . . .
C45 C 0.3422(5) 0.0691(2) 0.6499(5) 0.0303(19) Uani 1 1 d . . . . .
H45 H 0.381260 0.054692 0.615475 0.036 Uiso 1 1 calc R U . . .
C29 C 0.4617(5) 0.6323(2) 0.5425(4) 0.0253(18) Uani 1 1 d . . . . .
H29 H 0.449052 0.601324 0.519728 0.030 Uiso 1 1 calc R U . . .
C61 C 0.0508(5) 0.1309(2) 0.8932(4) 0.0224(17) Uani 1 1 d . . . . .
H61 H 0.019831 0.112444 0.929740 0.027 Uiso 1 1 calc R U . . .
N2 N 1.1004(5) 0.1628(3) 0.4839(5) 0.062(2) Uani 1 1 d . . . . .
C43 C 0.5877(10) 0.1729(6) 0.6977(10) 0.021(4) Uani 0.534(6) 1 d D U P B 1
H43 H 0.636229 0.178709 0.739874 0.025 Uiso 0.534(6) 1 calc R U P B 1
C67 C 1.0169(6) 0.1792(3) 0.4795(6) 0.042(2) Uani 1 1 d . . . . .
H67 H 0.980035 0.176719 0.427565 0.051 Uiso 1 1 calc R U . . .
C64 C 0.8861(7) 0.1542(3) 0.7237(6) 0.050(3) Uani 1 1 d . . . . .
H64 H 0.917443 0.170503 0.684779 0.060 Uiso 1 1 calc R U . . .
C51 C 0.2556(12) -0.0164(4) 0.5478(8) 0.0203(19) Uani 0.61(2) 1 d D U P A 1
H51 H 0.279572 0.006755 0.513827 0.024 Uiso 0.61(2) 1 calc R U P A 1
N1 N 0.8856(6) 0.1063(3) 0.7230(5) 0.067(3) Uani 1 1 d . . . . .
C42 C 0.5111(9) 0.1491(6) 0.7171(10) 0.022(4) Uani 0.534(6) 1 d D U P B 1
H42 H 0.507382 0.140078 0.773243 0.026 Uiso 0.534(6) 1 calc R U P B 1
C52 C 0.2401(11) -0.0625(4) 0.5175(9) 0.0202(19) Uani 0.61(2) 1 d D U P A 1
H52 H 0.246434 -0.069971 0.461203 0.024 Uiso 0.61(2) 1 calc R U P A 1
C69 C 1.1625(7) 0.1664(4) 0.5605(6) 0.082(4) Uani 1 1 d . . . . .
H69A H 1.220114 0.152441 0.551394 0.123 Uiso 1 1 calc R U . . .
H69B H 1.170887 0.200123 0.576197 0.123 Uiso 1 1 calc R U . . .
H69C H 1.138370 0.148964 0.605267 0.123 Uiso 1 1 calc R U . . .
C68 C 1.1359(8) 0.1447(5) 0.4101(6) 0.118(6) Uani 1 1 d . . . . .
H68A H 1.197765 0.134265 0.425443 0.177 Uiso 1 1 calc R U . . .
H68B H 1.099702 0.117469 0.387250 0.177 Uiso 1 1 calc R U . . .
H68C H 1.133950 0.170070 0.368113 0.177 Uiso 1 1 calc R U . . .
C37 C 0.5194(8) 0.1789(5) 0.5564(8) 0.021(3) Uani 0.534(6) 1 d D U P B 1
H37 H 0.520413 0.189902 0.500982 0.025 Uiso 0.534(6) 1 calc R U P B 1
C65 C 0.9342(8) 0.0808(4) 0.6626(8) 0.106(5) Uani 1 1 d . . . . .
H65A H 0.927655 0.046163 0.669762 0.159 Uiso 1 1 calc R U . . .
H65B H 0.909452 0.089848 0.605803 0.159 Uiso 1 1 calc R U . . .
H65C H 0.997571 0.089379 0.672212 0.159 Uiso 1 1 calc R U . . .
C36 C 0.4449(8) 0.1538(5) 0.5761(8) 0.023(3) Uani 0.534(6) 1 d D U P B 1
H36 H 0.396543 0.147344 0.534029 0.028 Uiso 0.534(6) 1 calc R U P B 1
C66 C 0.8378(10) 0.0797(4) 0.7844(9) 0.126(6) Uani 1 1 d . . . . .
H66A H 0.843801 0.045221 0.775769 0.188 Uiso 1 1 calc R U . . .
H66B H 0.863932 0.088071 0.841176 0.188 Uiso 1 1 calc R U . . .
H66C H 0.774474 0.088536 0.776459 0.188 Uiso 1 1 calc R U . . .
C32 C 0.5939(11) 0.1942(12) 0.6310(13) 0.023(5) Uani 0.466(6) 1 d D U P B 2
C41 C 0.4430(15) 0.1420(16) 0.6683(19) 0.025(5) Uani 0.466(6) 1 d D U P B 2
C33 C 0.6018(11) 0.1588(7) 0.6922(12) 0.021(4) Uani 0.466(6) 1 d D U P B 2
H33 H 0.658893 0.151425 0.721170 0.025 Uiso 0.466(6) 1 calc R U P B 2
C34 C 0.5263(10) 0.1340(7) 0.7116(13) 0.025(4) Uani 0.466(6) 1 d D U P B 2
H34 H 0.532703 0.111138 0.755475 0.030 Uiso 0.466(6) 1 calc R U P B 2
C39 C 0.5097(9) 0.2046(6) 0.5926(11) 0.030(3) Uani 0.466(6) 1 d D U P B 2
H39 H 0.501922 0.229725 0.552671 0.036 Uiso 0.466(6) 1 calc R U P B 2
C40 C 0.4358(10) 0.1791(6) 0.6113(11) 0.034(3) Uani 0.466(6) 1 d D U P B 2
H40 H 0.378424 0.187422 0.584038 0.041 Uiso 0.466(6) 1 calc R U P B 2
C71 C 0.3863(10) 0.2654(4) 0.6839(10) 0.117(7) Uani 0.534(6) 1 d G U P B 1
H71 H 0.423407 0.243253 0.659811 0.141 Uiso 0.534(6) 1 calc R U P B 1
O15 O 0.3149(12) 0.2503(6) 0.7020(15) 0.256(13) Uani 0.534(6) 1 d G U P B 1
N4 N 0.4170(8) 0.3111(4) 0.6954(6) 0.086(4) Uani 0.534(6) 1 d DG U P B 1
C72 C 0.5027(10) 0.3257(7) 0.6720(12) 0.080(6) Uani 0.534(6) 1 d DG U P B 1
H72A H 0.512722 0.359675 0.685113 0.120 Uiso 0.534(6) 1 calc R U P B 1
H72B H 0.550297 0.306598 0.703022 0.120 Uiso 0.534(6) 1 calc R U P B 1
H72C H 0.503051 0.320649 0.612035 0.120 Uiso 0.534(6) 1 calc R U P B 1
C8 C 0.3640(11) 0.3471(5) 0.7320(13) 0.112(7) Uani 0.534(6) 1 d DG U P B 1
H8A H 0.396104 0.377666 0.735590 0.167 Uiso 0.534(6) 1 calc R U P B 1
H8B H 0.306510 0.350928 0.697083 0.167 Uiso 0.534(6) 1 calc R U P B 1
H8C H 0.353815 0.336868 0.788045 0.167 Uiso 0.534(6) 1 calc R U P B 1
C19 C 0.3976(7) 0.3521(6) 0.7995(9) 0.102(7) Uani 0.466(6) 1 d G U P B 2
H19 H 0.353356 0.340992 0.756736 0.123 Uiso 0.466(6) 1 calc R U P B 2
O16 O 0.3717(9) 0.3673(8) 0.8633(11) 0.171(10) Uani 0.466(6) 1 d G U P B 2
N3 N 0.4844(8) 0.3496(4) 0.7845(8) 0.073(4) Uani 0.466(6) 1 d DG U P B 2
C70 C 0.5087(13) 0.3308(8) 0.7067(10) 0.080(7) Uani 0.466(6) 1 d DG U P B 2
H70A H 0.573754 0.332002 0.707886 0.120 Uiso 0.466(6) 1 calc R U P B 2
H70B H 0.488284 0.297604 0.699539 0.120 Uiso 0.466(6) 1 calc R U P B 2
H70C H 0.480516 0.350241 0.660150 0.120 Uiso 0.466(6) 1 calc R U P B 2
C23 C 0.5560(7) 0.3658(6) 0.8469(11) 0.070(6) Uani 0.466(6) 1 d DG U P B 2
H23A H 0.613557 0.361411 0.825825 0.105 Uiso 0.466(6) 1 calc R U P B 2
H23B H 0.547488 0.399779 0.858819 0.105 Uiso 0.466(6) 1 calc R U P B 2
H23C H 0.555244 0.347134 0.898174 0.105 Uiso 0.466(6) 1 calc R U P B 2
C53A C 0.207(4) -0.0972(8) 0.569(2) 0.0202(19) Uani 0.39(2) 1 d D U P A 2
C54A C 0.181(4) -0.0837(10) 0.646(2) 0.0202(19) Uani 0.39(2) 1 d D U P A 2
H54A H 0.149158 -0.105577 0.675850 0.024 Uiso 0.39(2) 1 calc R U P A 2
C55A C 0.202(7) -0.0387(16) 0.678(4) 0.0201(19) Uani 0.39(2) 1 d D U P A 2
H55A H 0.179932 -0.029226 0.728245 0.024 Uiso 0.39(2) 1 calc R U P A 2
C50A C 0.2537(18) -0.0069(5) 0.6387(13) 0.0202(19) Uani 0.39(2) 1 d D U P A 2
C51A C 0.2908(17) -0.0226(6) 0.5680(13) 0.0202(19) Uani 0.39(2) 1 d D U P A 2
H51A H 0.329200 -0.001982 0.542161 0.024 Uiso 0.39(2) 1 calc R U P A 2
C52A C 0.2715(16) -0.0680(5) 0.5358(13) 0.0202(19) Uani 0.39(2) 1 d D U P A 2
H52A H 0.301217 -0.079663 0.491427 0.024 Uiso 0.39(2) 1 calc R U P A 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
Ce1 O5 2.532(4) 3_666 ?
Ce1 O10 2.687(5) 4_665 ?
Ce1 O7 2.742(5) . ?
Ce1 O4 2.582(4) 3_766 ?
Ce1 O1 2.387(4) . ?
Ce1 O12 2.602(4) 3_656 ?
Ce1 O9 2.563(4) 4_665 ?
Ce1 O8 2.533(4) . ?
Ce1 O11 2.633(4) 3_656 ?
Ce1 O14 2.592(4) . ?
Ce1 C31 2.988(7) . ?
Ce1 C63 3.001(7) 4_665 ?
Ce2 O5 2.533(4) 2_646 ?
Ce2 O10 2.495(4) 1_655 ?
Ce2 O7 2.455(4) . ?
Ce2 O4 2.642(4) 3_766 ?
Ce2 O2 2.470(4) . ?
Ce2 O6 2.543(5) 2_646 ?
Ce2 O3 2.531(4) 3_766 ?
Ce2 O11 2.548(4) 2_656 ?
Ce2 O13 2.506(5) . ?
Ce2 C30 2.902(7) 2_646 ?
Ce2 C22 2.960(7) 3_766 ?
O5 C30 1.299(8) . ?
O10 C63 1.298(8) . ?
O7 C31 1.252(8) . ?
O4 C22 1.282(7) . ?
O2 C1 1.248(8) . ?
O6 C30 1.240(8) . ?
O1 C1 1.274(8) . ?
O12 C56 1.249(8) . ?
O9 C63 1.244(8) . ?
O3 C22 1.255(8) . ?
O8 C31 1.254(8) . ?
O11 C56 1.288(8) . ?
O14 C67 1.266(9) . ?
O13 C64 1.242(10) . ?
C30 C27 1.479(9) . ?
C31 C38 1.517(13) . ?
C31 C32 1.501(14) . ?
C18 C22 1.481(9) . ?
C18 C20 1.386(9) . ?
C18 C17 1.397(9) . ?
C56 C53 1.482(11) . ?
C56 C53A 1.493(14) . ?
C21 H21 0.9500 . ?
C21 C20 1.382(9) . ?
C21 C15 1.394(9) . ?
C20 H20 0.9500 . ?
C1 C2 1.504(9) . ?
C63 C60 1.489(9) . ?
C49 H49 0.9500 . ?
C49 C48 1.396(9) . ?
C49 C44 1.379(9) . ?
C27 C28 1.363(9) . ?
C27 C26 1.375(9) . ?
C48 C57 1.496(9) . ?
C48 C47 1.392(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(9) . ?
C57 C62 1.398(9) . ?
C57 C58 1.390(9) . ?
C44 C35 1.478(13) . ?
C44 C45 1.379(9) . ?
C44 C41 1.486(13) . ?
C15 C11 1.488(9) . ?
C15 C16 1.396(10) . ?
C2 C7 1.367(9) . ?
C2 C3 1.383(9) . ?
C12 H12 0.9500 . ?
C12 C11 1.413(10) . ?
C12 C13 1.377(10) . ?
C53 C54 1.388(12) . ?
C53 C52 1.430(18) . ?
C9 C10 1.395(9) . ?
C9 C14 1.397(9) . ?
C9 C5 1.484(9) . ?
C24 C25 1.398(9) . ?
C24 C13 1.475(9) . ?
C24 C29 1.381(9) . ?
C46 C47 1.371(9) . ?
C46 C50 1.507(11) . ?
C46 C45 1.400(10) . ?
C46 C50A 1.499(14) . ?
C47 H47 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.412(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.380(14) . ?
C38 C43 1.399(17) . ?
C38 C37 1.387(15) . ?
C7 H7 0.9500 . ?
C7 C6 1.385(9) . ?
C14 H14 0.9500 . ?
C14 C13 1.392(9) . ?
C5 C6 1.380(10) . ?
C5 C4 1.416(9) . ?
C17 H17 0.9500 . ?
C17 C16 1.374(10) . ?
C55 H55 0.9500 . ?
C55 C50 1.396(14) . ?
C59 H59 0.9500 . ?
C59 C58 1.379(9) . ?
C59 C60 1.401(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(9) . ?
C62 H62 0.9500 . ?
C62 C61 1.376(9) . ?
C50 C51 1.402(12) . ?
C58 H58 0.9500 . ?
C6 H6 0.9500 . ?
C16 H16 0.9500 . ?
C60 C61 1.398(9) . ?
C26 H26 0.9500 . ?
C35 C42 1.375(19) . ?
C35 C36 1.378(18) . ?
C4 H4 0.9500 . ?
C45 H45 0.9500 . ?
C29 H29 0.9500 . ?
C61 H61 0.9500 . ?
N2 C67 1.334(10) . ?
N2 C69 1.459(11) . ?
N2 C68 1.459(12) . ?
C43 H43 0.9500 . ?
C43 C42 1.403(14) . ?
C67 H67 0.9500 . ?
C64 H64 0.9500 . ?
C64 N1 1.336(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.387(12) . ?
N1 C65 1.476(13) . ?
N1 C66 1.495(14) . ?
C42 H42 0.9500 . ?
C52 H52 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C36 1.395(14) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C36 H36 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C32 C33 1.393(18) . ?
C32 C39 1.373(18) . ?
C41 C34 1.377(19) . ?
C41 C40 1.38(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.403(15) . ?
C34 H34 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.390(16) . ?
C40 H40 0.9500 . ?
C71 H71 0.9500 . ?
C71 O15 1.2246 . ?
C71 N4 1.3633 . ?
N4 C72 1.4521 . ?
N4 C8 1.4553 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C19 H19 0.9500 . ?
C19 O16 1.2241 . ?
C19 N3 1.3639 . ?
N3 C70 1.4517 . ?
N3 C23 1.4549 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C53A C54A 1.391(15) . ?
C53A C52A 1.43(2) . ?
C54A H54A 0.9500 . ?
C54A C55A 1.382(17) . ?
C55A H55A 0.9500 . ?
C55A C50A 1.391(17) . ?
C50A C51A 1.404(15) . ?
C51A H51A 0.9500 . ?
C51A C52A 1.388(15) . ?
C52A H52A 0.9500 . ?

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
O5 Ce1 O10 65.71(13) 3_666 4_665 ?
O5 Ce1 O7 113.42(14) 3_666 . ?
O5 Ce1 O4 148.68(13) 3_666 3_766 ?
O5 Ce1 O12 108.62(14) 3_666 3_656 ?
O5 Ce1 O9 77.47(14) 3_666 4_665 ?
O5 Ce1 O8 67.90(15) 3_666 . ?
O5 Ce1 O11 68.40(13) 3_666 3_656 ?
O5 Ce1 O14 129.00(14) 3_666 . ?
O5 Ce1 C31 91.46(17) 3_666 . ?
O5 Ce1 C63 71.87(16) 3_666 4_665 ?
O10 Ce1 O7 172.68(13) 4_665 . ?
O10 Ce1 C31 150.22(17) 4_665 . ?
O10 Ce1 C63 25.62(16) 4_665 4_665 ?
O7 Ce1 C31 24.77(15) . . ?
O7 Ce1 C63 161.68(16) . 4_665 ?
O4 Ce1 O10 116.63(13) 3_766 4_665 ?
O4 Ce1 O7 68.19(13) 3_766 . ?
O4 Ce1 O12 100.88(14) 3_766 3_656 ?
O4 Ce1 O11 142.30(13) 3_766 3_656 ?
O4 Ce1 O14 71.96(14) 3_766 . ?
O4 Ce1 C31 92.89(17) 3_766 . ?
O4 Ce1 C63 97.96(16) 3_766 4_665 ?
O1 Ce1 O5 80.41(14) . 3_666 ?
O1 Ce1 O10 115.86(14) . 4_665 ?
O1 Ce1 O7 70.52(14) . . ?
O1 Ce1 O4 70.62(14) . 3_766 ?
O1 Ce1 O12 137.59(15) . 3_656 ?
O1 Ce1 O9 71.44(15) . 4_665 ?
O1 Ce1 O8 79.61(15) . . ?
O1 Ce1 O11 146.36(14) . 3_656 ?
O1 Ce1 O14 138.19(15) . . ?
O1 Ce1 C31 76.06(16) . . ?
O1 Ce1 C63 93.98(18) . 4_665 ?
O12 Ce1 O10 105.17(14) 3_656 4_665 ?
O12 Ce1 O7 67.93(14) 3_656 . ?
O12 Ce1 O11 49.80(14) 3_656 3_656 ?
O12 Ce1 C31 62.66(16) 3_656 . ?
O12 Ce1 C63 128.40(17) 3_656 4_665 ?
O9 Ce1 O10 49.70(14) 4_665 4_665 ?
O9 Ce1 O7 137.62(14) 4_665 . ?
O9 Ce1 O4 82.14(14) 4_665 3_766 ?
O9 Ce1 O12 150.40(15) 4_665 3_656 ?
O9 Ce1 O11 111.85(14) 4_665 3_656 ?
O9 Ce1 O14 85.67(14) 4_665 . ?
O9 Ce1 C31 146.94(16) 4_665 . ?
O9 Ce1 C63 24.23(16) 4_665 4_665 ?
O8 Ce1 O10 126.82(14) . 4_665 ?
O8 Ce1 O7 49.06(14) . . ?
O8 Ce1 O4 116.47(15) . 3_766 ?
O8 Ce1 O12 67.10(14) . 3_656 ?
O8 Ce1 O9 137.88(15) . 4_665 ?
O8 Ce1 O11 77.28(14) . 3_656 ?
O8 Ce1 O14 134.92(14) . . ?
O8 Ce1 C31 24.52(16) . . ?
O8 Ce1 C63 139.77(17) . 4_665 ?
O11 Ce1 O10 62.63(13) 3_656 4_665 ?
O11 Ce1 O7 110.10(13) 3_656 . ?
O11 Ce1 C31 91.99(16) 3_656 . ?
O11 Ce1 C63 88.20(17) 3_656 4_665 ?
O14 Ce1 O10 66.72(14) . 4_665 ?
O14 Ce1 O7 111.36(14) . . ?
O14 Ce1 O12 67.82(14) . 3_656 ?
O14 Ce1 O11 74.39(14) . 3_656 ?
O14 Ce1 C31 123.95(16) . . ?
O14 Ce1 C63 73.39(17) . 4_665 ?
C31 Ce1 C63 161.98(18) . 4_665 ?
O5 Ce2 Ce1 38.54(9) 2_646 4_566 ?
O5 Ce2 O4 146.53(13) 2_646 3_766 ?
O5 Ce2 O6 51.40(14) 2_646 2_646 ?
O5 Ce2 O11 69.72(13) 2_646 2_656 ?
O5 Ce2 C30 26.57(16) 2_646 2_646 ?
O5 Ce2 C22 150.30(16) 2_646 3_766 ?
O10 Ce2 Ce1 41.97(11) 1_655 4_566 ?
O10 Ce2 O5 68.62(14) 1_655 2_646 ?
O10 Ce2 O4 90.60(14) 1_655 3_766 ?
O10 Ce2 O6 117.25(15) 1_655 2_646 ?
O10 Ce2 O3 74.65(15) 1_655 3_766 ?
O10 Ce2 O11 66.51(14) 1_655 2_656 ?
O10 Ce2 O13 68.93(15) 1_655 . ?
O10 Ce2 C30 94.65(17) 1_655 2_646 ?
O10 Ce2 C22 81.80(16) 1_655 3_766 ?
O7 Ce2 Ce1 141.96(10) . 4_566 ?
O7 Ce2 O5 104.13(14) . 2_646 ?
O7 Ce2 O10 134.93(14) . 1_655 ?
O7 Ce2 O4 71.65(14) . 3_766 ?
O7 Ce2 O2 79.80(14) . . ?
O7 Ce2 O6 81.41(15) . 2_646 ?
O7 Ce2 O3 116.85(15) . 3_766 ?
O7 Ce2 O11 155.41(14) . 2_656 ?
O7 Ce2 O13 66.81(15) . . ?
O7 Ce2 C30 89.71(17) . 2_646 ?
O7 Ce2 C22 94.68(17) . 3_766 ?
O4 Ce2 Ce1 132.07(9) 3_766 4_566 ?
O4 Ce2 C30 157.90(16) 3_766 2_646 ?
O4 Ce2 C22 25.65(15) 3_766 3_766 ?
O2 Ce2 Ce1 123.56(11) . 4_566 ?
O2 Ce2 O5 125.06(15) . 2_646 ?
O2 Ce2 O10 142.13(14) . 1_655 ?
O2 Ce2 O4 87.57(15) . 3_766 ?
O2 Ce2 O6 76.13(15) . 2_646 ?
O2 Ce2 O3 75.18(15) . 3_766 ?
O2 Ce2 O11 84.71(14) . 2_656 ?
O2 Ce2 O13 146.09(15) . . ?
O2 Ce2 C30 101.04(18) . 2_646 ?
O2 Ce2 C22 80.40(17) . 3_766 ?
O6 Ce2 Ce1 76.92(10) 2_646 4_566 ?
O6 Ce2 O4 150.64(14) 2_646 3_766 ?
O6 Ce2 O11 76.38(14) 2_646 2_656 ?
O6 Ce2 C30 25.24(16) 2_646 2_646 ?
O6 Ce2 C22 156.53(16) 2_646 3_766 ?
O3 Ce2 Ce1 99.16(10) 3_766 4_566 ?
O3 Ce2 O5 137.57(14) 3_766 2_646 ?
O3 Ce2 O4 50.53(14) 3_766 3_766 ?
O3 Ce2 O6 142.07(15) 3_766 2_646 ?
O3 Ce2 O11 76.77(14) 3_766 2_656 ?
O3 Ce2 C30 151.34(17) 3_766 2_646 ?
O3 Ce2 C22 24.89(15) 3_766 3_766 ?
O11 Ce2 Ce1 40.93(9) 2_656 4_566 ?
O11 Ce2 O4 126.88(13) 2_656 3_766 ?
O11 Ce2 C30 74.58(16) 2_656 2_646 ?
O11 Ce2 C22 101.47(17) 2_656 3_766 ?
O13 Ce2 Ce1 88.26(11) . 4_566 ?
O13 Ce2 O5 71.36(16) . 2_646 ?
O13 Ce2 O4 76.83(16) . 3_766 ?
O13 Ce2 O6 103.43(16) . 2_646 ?
O13 Ce2 O3 114.22(16) . 3_766 ?
O13 Ce2 O11 128.67(15) . 2_656 ?
O13 Ce2 C30 85.06(19) . 2_646 ?
O13 Ce2 C22 96.08(18) . 3_766 ?
C30 Ce2 Ce1 58.65(13) 2_646 4_566 ?
C30 Ce2 C22 175.57(19) 2_646 3_766 ?
C22 Ce2 Ce1 117.04(13) 3_766 4_566 ?
Ce1 O5 Ce2 102.90(15) 3_666 2_656 ?
C30 O5 Ce1 128.0(4) . 3_666 ?
C30 O5 Ce2 92.7(4) . 2_656 ?
Ce2 O10 Ce1 99.65(15) 1_455 4_466 ?
C63 O10 Ce1 90.8(4) . 4_466 ?
C63 O10 Ce2 133.5(4) . 1_455 ?
Ce2 O7 Ce1 108.18(16) . . ?
C31 O7 Ce1 88.7(4) . . ?
C31 O7 Ce2 153.0(4) . . ?
Ce1 O4 Ce2 107.52(15) 3_766 3_766 ?
C22 O4 Ce1 132.6(4) . 3_766 ?
C22 O4 Ce2 91.2(4) . 3_766 ?
C1 O2 Ce2 123.6(4) . . ?
C30 O6 Ce2 93.8(4) . 2_656 ?
C1 O1 Ce1 157.9(4) . . ?
C56 O12 Ce1 96.0(4) . 3_656 ?
C63 O9 Ce1 98.0(4) . 4_466 ?
C22 O3 Ce2 97.1(4) . 3_766 ?
C31 O8 Ce1 98.5(4) . . ?
Ce2 O11 Ce1 99.73(14) 2_646 3_656 ?
C56 O11 Ce1 93.6(4) . 3_656 ?
C56 O11 Ce2 165.8(4) . 2_646 ?
C67 O14 Ce1 125.3(5) . . ?
C64 O13 Ce2 133.7(6) . . ?
O5 C30 Ce2 60.7(3) . 2_656 ?
O5 C30 C27 117.9(6) . . ?
O6 C30 Ce2 61.0(4) . 2_656 ?
O6 C30 O5 120.2(6) . . ?
O6 C30 C27 121.8(6) . . ?
C27 C30 Ce2 164.7(5) . 2_656 ?
O7 C31 Ce1 66.6(4) . . ?
O7 C31 O8 122.6(6) . . ?
O7 C31 C38 123.8(8) . . ?
O7 C31 C32 115.4(9) . . ?
O8 C31 Ce1 57.0(3) . . ?
O8 C31 C38 113.2(8) . . ?
O8 C31 C32 122.0(9) . . ?
C38 C31 Ce1 160.9(11) . . ?
C32 C31 Ce1 171.1(15) . . ?
C20 C18 C22 121.2(6) . . ?
C20 C18 C17 118.9(6) . . ?
C17 C18 C22 119.9(6) . . ?
O12 C56 Ce1 59.5(3) . 3_656 ?
O12 C56 O11 120.6(6) . . ?
O12 C56 C53 121.2(11) . . ?
O12 C56 C53A 119.6(16) . . ?
O11 C56 Ce1 61.1(3) . 3_656 ?
O11 C56 C53 118.1(11) . . ?
O11 C56 C53A 119.8(15) . . ?
C53 C56 Ce1 178.7(18) . 3_656 ?
O4 C22 Ce2 63.1(3) . 3_766 ?
O4 C22 C18 119.5(6) . . ?
O3 C22 Ce2 58.1(3) . 3_766 ?
O3 C22 O4 121.2(6) . . ?
O3 C22 C18 119.3(6) . . ?
C18 C22 Ce2 177.4(5) . 3_766 ?
C20 C21 H21 119.9 . . ?
C20 C21 C15 120.3(6) . . ?
C15 C21 H21 119.9 . . ?
C18 C20 H20 119.5 . . ?
C21 C20 C18 121.0(6) . . ?
C21 C20 H20 119.5 . . ?
O2 C1 O1 124.8(6) . . ?
O2 C1 C2 120.3(6) . . ?
O1 C1 C2 114.9(6) . . ?
O10 C63 Ce1 63.6(3) . 4_466 ?
O10 C63 C60 118.1(6) . . ?
O9 C63 Ce1 57.8(3) . 4_466 ?
O9 C63 O10 120.7(6) . . ?
O9 C63 C60 121.1(6) . . ?
C60 C63 Ce1 171.3(5) . 4_466 ?
C48 C49 H49 119.2 . . ?
C44 C49 H49 119.2 . . ?
C44 C49 C48 121.6(6) . . ?
C28 C27 C30 120.1(6) . . ?
C28 C27 C26 119.4(6) . . ?
C26 C27 C30 120.6(6) . . ?
C49 C48 C57 121.4(6) . . ?
C47 C48 C49 117.1(6) . . ?
C47 C48 C57 121.3(6) . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(6) . . ?
C29 C28 H28 119.9 . . ?
C62 C57 C48 120.7(6) . . ?
C58 C57 C48 121.2(6) . . ?
C58 C57 C62 118.1(6) . . ?
C49 C44 C35 123.7(19) . . ?
C49 C44 C45 118.9(6) . . ?
C49 C44 C41 117(2) . . ?
C45 C44 C35 117.3(19) . . ?
C45 C44 C41 124(2) . . ?
C21 C15 C11 120.7(6) . . ?
C21 C15 C16 118.5(6) . . ?
C16 C15 C11 120.9(6) . . ?
C7 C2 C1 121.4(6) . . ?
C7 C2 C3 119.1(6) . . ?
C3 C2 C1 119.5(6) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C13 C12 C11 121.3(6) . . ?
C54 C53 C56 121.8(10) . . ?
C54 C53 C52 118.4(10) . . ?
C52 C53 C56 118.2(13) . . ?
C10 C9 C14 118.0(6) . . ?
C10 C9 C5 120.8(6) . . ?
C14 C9 C5 121.2(6) . . ?
C25 C24 C13 120.5(6) . . ?
C29 C24 C25 118.3(6) . . ?
C29 C24 C13 121.1(6) . . ?
C47 C46 C50 118.5(8) . . ?
C47 C46 C45 117.2(6) . . ?
C47 C46 C50A 123.0(10) . . ?
C45 C46 C50 124.1(8) . . ?
C45 C46 C50A 119.3(10) . . ?
C48 C47 H47 118.3 . . ?
C46 C47 C48 123.3(7) . . ?
C46 C47 H47 118.3 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.8(6) . . ?
C11 C10 H10 119.1 . . ?
C12 C11 C15 121.1(6) . . ?
C10 C11 C15 121.1(6) . . ?
C10 C11 C12 117.8(6) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 C53 120.8(12) . . ?
C55 C54 H54 119.6 . . ?
C43 C38 C31 117.9(12) . . ?
C37 C38 C31 123.9(11) . . ?
C37 C38 C43 118.0(11) . . ?
C2 C7 H7 119.3 . . ?
C2 C7 C6 121.3(7) . . ?
C6 C7 H7 119.3 . . ?
C9 C14 H14 119.1 . . ?
C13 C14 C9 121.8(7) . . ?
C13 C14 H14 119.1 . . ?
C6 C5 C9 121.9(6) . . ?
C6 C5 C4 117.3(6) . . ?
C4 C5 C9 120.7(6) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.1(7) . . ?
C16 C17 H17 119.9 . . ?
C54 C55 H55 119.3 . . ?
C54 C55 C50 121.4(12) . . ?
C50 C55 H55 119.3 . . ?
C58 C59 H59 119.7 . . ?
C58 C59 C60 120.5(6) . . ?
C60 C59 H59 119.7 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.7(6) . . ?
C26 C25 H25 120.2 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(7) . . ?
C4 C3 H3 119.9 . . ?
C57 C62 H62 119.2 . . ?
C61 C62 C57 121.6(6) . . ?
C61 C62 H62 119.2 . . ?
C55 C50 C46 119.6(11) . . ?
C55 C50 C51 117.8(9) . . ?
C51 C50 C46 122.2(10) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 C57 121.0(7) . . ?
C59 C58 H58 119.5 . . ?
C12 C13 C24 120.2(6) . . ?
C12 C13 C14 119.4(6) . . ?
C14 C13 C24 120.4(6) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 C7 121.0(6) . . ?
C5 C6 H6 119.5 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(7) . . ?
C17 C16 H16 119.4 . . ?
C59 C60 C63 121.3(6) . . ?
C61 C60 C63 120.0(6) . . ?
C61 C60 C59 118.8(6) . . ?
C27 C26 C25 121.4(6) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C42 C35 C44 118.2(15) . . ?
C42 C35 C36 119.2(11) . . ?
C36 C35 C44 122.5(12) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 C5 120.9(7) . . ?
C3 C4 H4 119.5 . . ?
C44 C45 C46 121.8(7) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C28 C29 H29 119.5 . . ?
C24 C29 C28 121.0(6) . . ?
C24 C29 H29 119.5 . . ?
C62 C61 C60 119.9(7) . . ?
C62 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
C67 N2 C69 121.5(8) . . ?
C67 N2 C68 121.2(8) . . ?
C68 N2 C69 117.0(8) . . ?
C38 C43 H43 120.2 . . ?
C38 C43 C42 119.6(13) . . ?
C42 C43 H43 120.2 . . ?
O14 C67 N2 124.6(8) . . ?
O14 C67 H67 117.7 . . ?
N2 C67 H67 117.7 . . ?
O13 C64 H64 118.5 . . ?
O13 C64 N1 122.9(9) . . ?
N1 C64 H64 118.5 . . ?
C50 C51 H51 119.2 . . ?
C52 C51 C50 121.7(10) . . ?
C52 C51 H51 119.2 . . ?
C64 N1 C65 119.1(10) . . ?
C64 N1 C66 119.6(9) . . ?
C65 N1 C66 121.4(9) . . ?
C35 C42 C43 121.4(14) . . ?
C35 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C53 C52 H52 120.6 . . ?
C51 C52 C53 118.8(10) . . ?
C51 C52 H52 120.6 . . ?
N2 C69 H69A 109.5 . . ?
N2 C69 H69B 109.5 . . ?
N2 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N2 C68 H68A 109.5 . . ?
N2 C68 H68B 109.5 . . ?
N2 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C38 C37 H37 119.2 . . ?
C38 C37 C36 121.7(11) . . ?
C36 C37 H37 119.2 . . ?
N1 C65 H65A 109.5 . . ?
N1 C65 H65B 109.5 . . ?
N1 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C35 C36 C37 120.0(11) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
N1 C66 H66A 109.5 . . ?
N1 C66 H66B 109.5 . . ?
N1 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C33 C32 C31 123.2(16) . . ?
C39 C32 C31 118.9(13) . . ?
C39 C32 C33 117.6(12) . . ?
C34 C41 C44 123.4(16) . . ?
C34 C41 C40 116.7(12) . . ?
C40 C41 C44 119.9(16) . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.7(14) . . ?
C34 C33 H33 119.7 . . ?
C41 C34 C33 121.5(14) . . ?
C41 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C32 C39 H39 119.5 . . ?
C32 C39 C40 121.0(13) . . ?
C40 C39 H39 119.5 . . ?
C41 C40 C39 122.2(13) . . ?
C41 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
O15 C71 H71 117.2 . . ?
O15 C71 N4 125.7 . . ?
N4 C71 H71 117.2 . . ?
C71 N4 C72 121.8 . . ?
C71 N4 C8 120.5 . . ?
C72 N4 C8 117.7 . . ?
N4 C72 H72A 109.5 . . ?
N4 C72 H72B 109.5 . . ?
N4 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O16 C19 H19 117.2 . . ?
O16 C19 N3 125.7 . . ?
N3 C19 H19 117.2 . . ?
C19 N3 C70 121.7 . . ?
C19 N3 C23 120.5 . . ?
C70 N3 C23 117.8 . . ?
N3 C70 H70A 109.5 . . ?
N3 C70 H70B 109.5 . . ?
N3 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C54A C53A C56 121.3(15) . . ?
C54A C53A C52A 117.6(16) . . ?
C52A C53A C56 117.3(17) . . ?
C53A C54A H54A 119.8 . . ?
C55A C54A C53A 120.4(16) . . ?
C55A C54A H54A 119.8 . . ?
C54A C55A H55A 119.3 . . ?
C54A C55A C50A 121.4(17) . . ?
C50A C55A H55A 119.3 . . ?
C55A C50A C46 121.8(15) . . ?
C55A C50A C51A 118.6(13) . . ?
C51A C50A C46 119.5(13) . . ?
C50A C51A H51A 119.8 . . ?
C52A C51A C50A 120.3(13) . . ?
C52A C51A H51A 119.8 . . ?
C53A C52A H52A 120.1 . . ?
C51A C52A C53A 119.9(14) . . ?
C51A C52A H52A 120.1 . . ?

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
Ce1 O5 C30 Ce2 108.7(4) 3_666 . . 2_656 ?
Ce1 O5 C30 O6 94.7(7) 3_666 . . . ?
Ce1 O5 C30 C27 -88.7(6) 3_666 . . . ?
Ce1 O10 C63 O9 8.6(6) 4_466 . . . ?
Ce1 O10 C63 C60 -170.4(5) 4_466 . . . ?
Ce1 O7 C31 O8 -10.8(6) . . . . ?
Ce1 O7 C31 C38 161.7(14) . . . . ?
Ce1 O7 C31 C32 170.5(16) . . . . ?
Ce1 O4 C22 Ce2 -115.4(5) 3_766 . . 3_766 ?
Ce1 O4 C22 O3 -115.4(6) 3_766 . . . ?
Ce1 O4 C22 C18 64.2(8) 3_766 . . . ?
Ce1 O1 C1 O2 -0.5(16) . . . . ?
Ce1 O1 C1 C2 179.0(8) . . . . ?
Ce1 O12 C56 O11 1.5(6) 3_656 . . . ?
Ce1 O12 C56 C53 178.8(19) 3_656 . . . ?
Ce1 O12 C56 C53A -176(3) 3_656 . . . ?
Ce1 O9 C63 O10 -9.1(7) 4_466 . . . ?
Ce1 O9 C63 C60 169.9(5) 4_466 . . . ?
Ce1 O8 C31 O7 11.8(7) . . . . ?
Ce1 O8 C31 C38 -161.4(12) . . . . ?
Ce1 O8 C31 C32 -169.5(17) . . . . ?
Ce1 O11 C56 O12 -1.5(6) 3_656 . . . ?
Ce1 O11 C56 C53 -178.8(18) 3_656 . . . ?
Ce1 O11 C56 C53A 176(3) 3_656 . . . ?
Ce1 O14 C67 N2 165.1(6) . . . . ?
Ce1 C31 C38 C43 122(2) . . . . ?
Ce1 C31 C38 C37 -63(4) . . . . ?
Ce2 O5 C30 O6 -14.1(7) 2_656 . . . ?
Ce2 O5 C30 C27 162.6(5) 2_656 . . . ?
Ce2 O10 C63 Ce1 -104.2(5) 1_455 . . 4_466 ?
Ce2 O10 C63 O9 -95.6(7) 1_455 . . . ?
Ce2 O10 C63 C60 85.4(7) 1_455 . . . ?
Ce2 O7 C31 Ce1 129.9(9) . . . . ?
Ce2 O7 C31 O8 119.1(9) . . . . ?
Ce2 O7 C31 C38 -68.4(17) . . . . ?
Ce2 O7 C31 C32 -59.6(19) . . . . ?
Ce2 O4 C22 O3 0.0(6) 3_766 . . . ?
Ce2 O4 C22 C18 179.6(5) 3_766 . . . ?
Ce2 O2 C1 O1 22.6(9) . . . . ?
Ce2 O2 C1 C2 -156.9(4) . . . . ?
Ce2 O6 C30 O5 14.0(6) 2_656 . . . ?
Ce2 O6 C30 C27 -162.5(6) 2_656 . . . ?
Ce2 O3 C22 O4 0.0(7) 3_766 . . . ?
Ce2 O3 C22 C18 -179.6(5) 3_766 . . . ?
Ce2 O11 C56 Ce1 159.2(17) 2_646 . . 3_656 ?
Ce2 O11 C56 O12 157.8(13) 2_646 . . . ?
Ce2 O11 C56 C53 -20(3) 2_646 . . . ?
Ce2 O11 C56 C53A -25(3) 2_646 . . . ?
Ce2 O13 C64 N1 -167.4(5) . . . . ?
Ce2 C30 C27 C28 62(2) 2_656 . . . ?
Ce2 C30 C27 C26 -116.7(17) 2_656 . . . ?
O5 C30 C27 C28 -18.9(10) . . . . ?
O5 C30 C27 C26 162.7(6) . . . . ?
O10 C63 C60 C59 17.4(10) . . . . ?
O10 C63 C60 C61 -161.3(6) . . . . ?
O7 C31 C38 C43 4(3) . . . . ?
O7 C31 C38 C37 178.8(17) . . . . ?
O7 C31 C32 C33 -40(4) . . . . ?
O7 C31 C32 C39 147(2) . . . . ?
O2 C1 C2 C7 -15.3(10) . . . . ?
O2 C1 C2 C3 164.9(6) . . . . ?
O6 C30 C27 C28 157.7(7) . . . . ?
O6 C30 C27 C26 -20.7(10) . . . . ?
O1 C1 C2 C7 165.2(6) . . . . ?
O1 C1 C2 C3 -14.7(9) . . . . ?
O12 C56 C53 C54 156.6(19) . . . . ?
O12 C56 C53 C52 -9(4) . . . . ?
O12 C56 C53A C54A 157(3) . . . . ?
O12 C56 C53A C52A -45(6) . . . . ?
O9 C63 C60 C59 -161.6(6) . . . . ?
O9 C63 C60 C61 19.7(10) . . . . ?
O8 C31 C38 C43 177.2(19) . . . . ?
O8 C31 C38 C37 -8(3) . . . . ?
O8 C31 C32 C33 141(2) . . . . ?
O8 C31 C32 C39 -32(4) . . . . ?
O11 C56 C53 C54 -26(3) . . . . ?
O11 C56 C53 C52 168(2) . . . . ?
O11 C56 C53A C54A -20(5) . . . . ?
O11 C56 C53A C52A 138(3) . . . . ?
O13 C64 N1 C65 -179.6(8) . . . . ?
O13 C64 N1 C66 -0.9(14) . . . . ?
C30 C27 C28 C29 -176.7(6) . . . . ?
C30 C27 C26 C25 179.0(6) . . . . ?
C31 C38 C43 C42 175.3(15) . . . . ?
C31 C38 C37 C36 -177.0(17) . . . . ?
C31 C32 C33 C34 -171(2) . . . . ?
C31 C32 C39 C40 170(2) . . . . ?
C18 C17 C16 C15 -0.1(12) . . . . ?
C56 C53 C54 C55 -174(7) . . . . ?
C56 C53 C52 C51 179(2) . . . . ?
C56 C53A C54A C55A 172(11) . . . . ?
C56 C53A C52A C51A -173(3) . . . . ?
C22 C18 C20 C21 -174.9(6) . . . . ?
C22 C18 C17 C16 174.6(7) . . . . ?
C21 C15 C11 C12 30.0(10) . . . . ?
C21 C15 C11 C10 -147.9(6) . . . . ?
C21 C15 C16 C17 3.1(11) . . . . ?
C20 C18 C22 O4 18.3(10) . . . . ?
C20 C18 C22 O3 -162.0(6) . . . . ?
C20 C18 C17 C16 -2.7(11) . . . . ?
C20 C21 C15 C11 175.2(6) . . . . ?
C20 C21 C15 C16 -3.4(10) . . . . ?
C1 C2 C7 C6 178.3(6) . . . . ?
C1 C2 C3 C4 179.9(6) . . . . ?
C63 C60 C61 C62 176.6(6) . . . . ?
C49 C48 C57 C62 -148.0(6) . . . . ?
C49 C48 C57 C58 35.1(9) . . . . ?
C49 C48 C47 C46 -0.1(10) . . . . ?
C49 C44 C35 C42 66(3) . . . . ?
C49 C44 C35 C36 -109(3) . . . . ?
C49 C44 C45 C46 0.3(11) . . . . ?
C49 C44 C41 C34 99(5) . . . . ?
C49 C44 C41 C40 -79(4) . . . . ?
C27 C28 C29 C24 -2.6(11) . . . . ?
C48 C49 C44 C35 175.4(9) . . . . ?
C48 C49 C44 C45 -0.9(10) . . . . ?
C48 C49 C44 C41 -179.6(9) . . . . ?
C48 C57 C62 C61 -176.6(6) . . . . ?
C48 C57 C58 C59 173.8(6) . . . . ?
C28 C27 C26 C25 0.6(11) . . . . ?
C57 C48 C47 C46 175.5(6) . . . . ?
C57 C62 C61 C60 2.3(10) . . . . ?
C44 C49 C48 C57 -174.8(6) . . . . ?
C44 C49 C48 C47 0.8(10) . . . . ?
C44 C35 C42 C43 -179(2) . . . . ?
C44 C35 C36 C37 177(2) . . . . ?
C44 C41 C34 C33 175(3) . . . . ?
C44 C41 C40 C39 -177(3) . . . . ?
C15 C21 C20 C18 0.8(10) . . . . ?
C2 C7 C6 C5 2.4(11) . . . . ?
C2 C3 C4 C5 1.3(11) . . . . ?
C53 C54 C55 C50 -1(10) . . . . ?
C9 C10 C11 C15 177.6(6) . . . . ?
C9 C10 C11 C12 -0.4(10) . . . . ?
C9 C14 C13 C12 3.1(11) . . . . ?
C9 C14 C13 C24 -177.4(6) . . . . ?
C9 C5 C6 C7 -178.6(6) . . . . ?
C9 C5 C4 C3 176.8(6) . . . . ?
C24 C25 C26 C27 -2.0(11) . . . . ?
C46 C50 C51 C52 170.5(12) . . . . ?
C46 C50A C51A C52A -172.5(17) . . . . ?
C47 C48 C57 C62 36.6(9) . . . . ?
C47 C48 C57 C58 -140.4(7) . . . . ?
C47 C46 C50 C55 -43(3) . . . . ?
C47 C46 C50 C51 145.0(12) . . . . ?
C47 C46 C45 C44 0.3(11) . . . . ?
C47 C46 C50A C55A -17(5) . . . . ?
C47 C46 C50A C51A 158.9(17) . . . . ?
C10 C9 C14 C13 -2.7(10) . . . . ?
C10 C9 C5 C6 154.2(7) . . . . ?
C10 C9 C5 C4 -23.2(10) . . . . ?
C11 C15 C16 C17 -175.6(7) . . . . ?
C11 C12 C13 C24 178.4(6) . . . . ?
C11 C12 C13 C14 -2.1(11) . . . . ?
C54 C53 C52 C51 13(3) . . . . ?
C54 C55 C50 C46 -167(6) . . . . ?
C54 C55 C50 C51 6(9) . . . . ?
C38 C43 C42 C35 3(3) . . . . ?
C38 C37 C36 C35 1(3) . . . . ?
C7 C2 C3 C4 0.0(10) . . . . ?
C14 C9 C10 C11 1.3(10) . . . . ?
C14 C9 C5 C6 -24.4(10) . . . . ?
C14 C9 C5 C4 158.2(7) . . . . ?
C5 C9 C10 C11 -177.3(6) . . . . ?
C5 C9 C14 C13 175.9(6) . . . . ?
C17 C18 C22 O4 -158.8(6) . . . . ?
C17 C18 C22 O3 20.8(10) . . . . ?
C17 C18 C20 C21 2.3(10) . . . . ?
C55 C50 C51 C52 -2(4) . . . . ?
C59 C60 C61 C62 -2.2(10) . . . . ?
C25 C24 C13 C12 -46.1(10) . . . . ?
C25 C24 C13 C14 134.3(7) . . . . ?
C25 C24 C29 C28 1.1(11) . . . . ?
C3 C2 C7 C6 -1.9(10) . . . . ?
C62 C57 C58 C59 -3.2(10) . . . . ?
C50 C46 C47 C48 -175.4(9) . . . . ?
C50 C46 C45 C44 175.0(10) . . . . ?
C50 C51 C52 C53 -8(3) . . . . ?
C58 C57 C62 C61 0.4(10) . . . . ?
C58 C59 C60 C63 -179.4(6) . . . . ?
C58 C59 C60 C61 -0.6(10) . . . . ?
C13 C12 C11 C15 -177.2(6) . . . . ?
C13 C12 C11 C10 0.8(10) . . . . ?
C13 C24 C25 C26 -178.3(7) . . . . ?
C13 C24 C29 C28 -179.4(7) . . . . ?
C6 C5 C4 C3 -0.7(10) . . . . ?
C16 C15 C11 C12 -151.3(7) . . . . ?
C16 C15 C11 C10 30.7(10) . . . . ?
C60 C59 C58 C57 3.3(11) . . . . ?
C26 C27 C28 C29 1.7(11) . . . . ?
C35 C44 C45 C46 -176.2(9) . . . . ?
C4 C5 C6 C7 -1.1(10) . . . . ?
C45 C44 C35 C42 -118(3) . . . . ?
C45 C44 C35 C36 67(4) . . . . ?
C45 C44 C41 C34 -80(5) . . . . ?
C45 C44 C41 C40 102(4) . . . . ?
C45 C46 C47 C48 -0.4(11) . . . . ?
C45 C46 C50 C55 143(4) . . . . ?
C45 C46 C50 C51 -29.6(18) . . . . ?
C45 C46 C50A C55A 155(6) . . . . ?
C45 C46 C50A C51A -29(3) . . . . ?
C29 C24 C25 C26 1.1(10) . . . . ?
C29 C24 C13 C12 134.4(7) . . . . ?
C29 C24 C13 C14 -45.1(10) . . . . ?
C43 C38 C37 C36 -2(3) . . . . ?
C42 C35 C36 C37 1(5) . . . . ?
C52 C53 C54 C55 -9(5) . . . . ?
C69 N2 C67 O14 -1.7(14) . . . . ?
C68 N2 C67 O14 -175.8(10) . . . . ?
C37 C38 C43 C42 0(3) . . . . ?
C36 C35 C42 C43 -4(5) . . . . ?
C32 C33 C34 C41 3(5) . . . . ?
C32 C39 C40 C41 -1(4) . . . . ?
C41 C44 C45 C46 178.9(10) . . . . ?
C33 C32 C39 C40 -3(4) . . . . ?
C34 C41 C40 C39 6(6) . . . . ?
C39 C32 C33 C34 2(5) . . . . ?
C40 C41 C34 C33 -7(6) . . . . ?
O15 C71 N4 C72 180.0 . . . . ?
O15 C71 N4 C8 0.0 . . . . ?
O16 C19 N3 C70 180.0 . . . . ?
O16 C19 N3 C23 0.0 . . . . ?
C53A C54A C55A C50A -5(15) . . . . ?
C54A C53A C52A C51A -15(5) . . . . ?
C54A C55A C50A C46 171(9) . . . . ?
C54A C55A C50A C51A -5(13) . . . . ?
C55A C50A C51A C52A 4(5) . . . . ?
C50A C46 C47 C48 171.8(13) . . . . ?
C50A C46 C45 C44 -172.2(13) . . . . ?
C50A C51A C52A C53A 6(5) . . . . ?
C52A C53A C54A C55A 14(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 114 electrons were 
found in a volume of 1506Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.35[C3H7NO] per formula unit 
which account for 112 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.346 0.000 0.451 692.7 55.4 '1.4 DMF'
2 0.390 0.500 -0.311 692.7 55.4 '1.4 DMF'
3 0.275 0.230 0.425 30.0 1.3 ?
4 0.275 0.270 0.925 30.0 1.3 ?
5 0.725 0.730 0.075 30.0 1.7 ?
6 0.725 0.770 0.575 30.0 1.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2024-04-19
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.045
_oxdiff_exptl_absorpt_empirical_full_min 0.956
_vrf_PLAT220_sx876               
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.4 Ratio 
RESPONSE: 
coordinated DMF molecules have larger Ueq than the rest of the framework
;
_vrf_PLAT910_sx876               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 Note  
RESPONSE: Missing reflexions were masked by the beamstop
;
_vrf_THETM01_sx876               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: despite the highly intense X-ray source used, crystals only
diffracted to 0.9A of resolution..
;
####################################################################### 
# 
# 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_sx1075
_database_code_depnum_ccdc_archive 'CCDC 2384453'
loop_
_audit_author_name
_audit_author_address
'Inigo J Vitorica Yrezabal'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2024-09-16 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-05-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C28.304 H18.673 La N0.435 O6.75, [+ solvents]0.6[H2O]'
_chemical_formula_sum            'C28.32 H21.49 La N0.44 O8.15'
_chemical_formula_weight         637.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         C28.2H19.8LaN0.4O7.3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.4232(6)
_cell_length_b                   20.5544(9)
_cell_length_c                   32.2850(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.546(4)
_cell_angle_gamma                90
_cell_volume                     10202.6(7)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    8415
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      67.9010
_cell_measurement_theta_min      2.1500
_shelx_estimated_absorpt_T_max   0.775
_shelx_estimated_absorpt_T_min   0.454
_exptl_absorpt_coefficient_mu    13.395
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             5066
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 2 0.0196
-2 -1 -2 0.0338
1 -1 -2 0.0366
-1 1 2 0.0424
-8 -3 12 0.0346
-7 -1 -14 0.0270
3 10 -12 0.0370
5 -11 5 0.0190
0 1 21 0.0247

_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.02
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0001 1.0000 1.9998 0.1663 -0.0964 -0.1451
-2.0001 -1.0000 -1.9998 -0.1663 0.0964 0.1451
1.0001 -0.9999 -2.0002 -0.0631 0.0428 -0.1322
-1.0001 0.9999 2.0002 0.0631 -0.0428 0.1322
-8.2224 -3.0189 12.2981 -0.2960 -0.4801 0.8258
-7.0523 -0.6052 -13.6198 -0.4920 0.7112 0.5020
2.9679 10.2180 -12.4109 0.5947 0.7785 -0.2007
5.2079 -10.7905 4.8663 -0.4674 -0.6071 -0.6426
0.2672 0.7247 20.8102 0.3768 -0.9044 0.2003

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            70344
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.740
_diffrn_reflns_theta_min         2.551
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00 -21.00   0.50    5.00    --  -45.87 110.00 156.00  118
  2  ω     13.00  43.00   0.50    5.00    --   45.87-110.00  61.00   60
  3  ω   -122.00 -94.00   0.50   20.00    -- -103.00-110.00  61.00   56
  4  ω    -95.00 -69.00   0.50   20.00    -- -103.00 110.00 156.00   52
  5  ω     88.00 117.00   0.50   20.00    --  105.57 110.00 156.00   58
  6  ω     55.00  82.00   0.50   20.00    --  105.57-110.00  61.00   54
  7  ω    -15.00  24.00   0.50    5.00    --  -45.87  19.00 -90.00   78
  8  ω   -118.00 -72.00   0.50    5.00    --  -45.87   0.00 -90.00   92
  9  ω     -7.00  30.00   0.50    5.00    --  -45.87  19.00-120.00   74
 10  ω    -15.00  27.00   0.50    5.00    --  -45.87  19.00-150.00   84
 11  ω     31.00 118.00   0.50    5.00    --   45.87  57.00 150.00  174
 12  ω   -133.00 -86.00   0.50   20.00    -- -103.00 -61.00   0.00   94
 13  ω    -59.00 -31.00   0.50   20.00    -- -103.00  61.00 150.00   56
 14  ω    -70.00 -31.00   0.50   20.00    -- -103.00  61.00-150.00   78
 15  ω   -173.00-132.00   0.50   20.00    -- -103.00 -95.00-180.00   82
 16  ω    -70.00 -30.00   0.50   20.00    -- -103.00  61.00 -90.00   80
 17  ω    -70.00 -45.00   0.50   20.00    -- -103.00  61.00 -60.00   50
 18  ω    -68.00 -33.00   0.50   20.00    -- -103.00  61.00-120.00   70
 19  ω     45.00  76.00   0.50   20.00    --  105.57 -61.00  90.00   62
 20  ω     94.00 175.00   0.50   20.00    --  105.57  45.00 -60.00  162
 21  ω    145.00 172.00   0.50   20.00    --  105.57   0.00 -60.00   54
 22  ω     48.00  75.00   0.50   20.00    --  105.57 -61.00-150.00   54
 23  ω     80.00 127.00   0.50   20.00    --  105.57 -77.00 150.00   94
 24  ω     36.00 101.00   0.50   20.00    --  105.57 -95.00-180.00  130
 25  ω    109.00 165.00   0.50   20.00    --  105.57   0.00   0.00  112
 26  ω     40.00  74.00   0.50   20.00    --  105.57 -77.00 150.00   68
 27  ω    110.00 176.00   0.50   20.00    --  105.57   0.00 -90.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0344075000
_diffrn_orient_matrix_UB_12      0.0668411000
_diffrn_orient_matrix_UB_13      0.0153394000
_diffrn_orient_matrix_UB_21      -0.0178830000
_diffrn_orient_matrix_UB_22      0.0277031000
_diffrn_orient_matrix_UB_23      -0.0441922000
_diffrn_orient_matrix_UB_31      -0.0924350000
_diffrn_orient_matrix_UB_32      0.0195108000
_diffrn_orient_matrix_UB_33      0.0101341000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13010
_reflns_number_total             18640
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.73a 64-bit (release 27-10-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         7.248
_refine_diff_density_min         -2.295
_refine_diff_density_rms         0.243
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1381
_refine_ls_number_reflns         18640
_refine_ls_number_restraints     303
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.1061
_refine_ls_restrained_S_all      1.207
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2785
_refine_ls_wR_factor_ref         0.3143
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N4-C122 \\sim N4-C121
 with sigma of 0.02
 C104-C105 \\sim C104-C108
 with sigma of 0.02
 C101-C106 \\sim C101-C107
 with sigma of 0.02
 C106-C105 \\sim C107-C108
 with sigma of 0.02
 C55-C62 \\sim C61-C56
 with sigma of 0.02
 C55-C67 \\sim C61-C67
 with sigma of 0.02
 C55-C60 \\sim C61-C66
 with sigma of 0.02
 C62-C63 \\sim C56-C57
 with sigma of 0.02
 C60-C59 \\sim C66-C65
 with sigma of 0.02
 C104-C106 \\sim C104-C107
 with sigma of 0.04
 C101-C105 \\sim C101-C108
 with sigma of 0.04
 C68-C63 \\sim C68-C57
 with sigma of 0.04
 C68-C59 \\sim C68-C65
 with sigma of 0.04
 C55-C63 \\sim C61-C57
 with sigma of 0.04
 C55-C59 \\sim C61-C65
 with sigma of 0.04
 C62-C67 \\sim C56-C67
 with sigma of 0.04
 C62-C60 \\sim C56-C66
 with sigma of 0.04
 C63-C59 \\sim C57-C65
 with sigma of 0.04
 C67-C60 \\sim C67-C66
 with sigma of 0.04
2. Restrained planarity
 C120, O26, N4, C122, C121
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C104 \\sim C106 \\sim C105 \\sim C58 \\sim C55 \\sim C62 \\sim C63 \\sim C60
\\sim C59 \\sim C107 \\sim C108 \\sim C64 \\sim C61 \\sim C56 \\sim C57 \\sim
C66 \\sim C65: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O26 \\sim O27: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C120 \\sim O26 \\sim N4 \\sim C122 \\sim C121: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C120 \\sim N4 \\sim C122 \\sim C121 \\sim O26: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C58) = Uanis(C64)
4. Rigid body (RIGU) restrains
 C120, O26, N4, C122, C121
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O27)=Sof(H27A)=Sof(H27B)=1-FVAR(1)
 Sof(C120)=Sof(H120)=Sof(O26)=Sof(N4)=Sof(C122)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 Sof(C121)=Sof(H12D)=Sof(H12E)=Sof(H12F)=FVAR(1)
 Sof(C107)=Sof(H107)=Sof(C108)=Sof(H108)=Sof(C64)=Sof(C61)=Sof(C56)=Sof(H56)=
 Sof(C57)=Sof(H57)=Sof(C66)=Sof(H66)=Sof(C65)=Sof(H65)=1-FVAR(2)
 Sof(C106)=Sof(H106)=Sof(C105)=Sof(H105)=Sof(C55)=Sof(C60)=Sof(H60)=Sof(C59)=
 Sof(H59)=Sof(C58)=Sof(C63)=Sof(H63)=Sof(C62)=Sof(H62)=FVAR(2)
6.a Riding coordinates:
 O27(H27A,H27B)
6.b Free rotating group:
 C120(O26,N4,C122,C121)
6.c Rotating group:
 O25(H25A,H25B)
6.d Me refined with riding coordinates:
 C119(H11A,H11B,H11C), C118(H11D,H11E,H11F), C122(H12A,H12B,H12C), C121(H12D,
 H12E,H12F)
6.e Aromatic/amide H refined with riding coordinates:
 C36(H36), C50(H50), C102(H102), C103(H103), C49(H49), C100(H100), C38(H38),
 C98(H98), C86(H86), C40(H40), C85(H85), C9(H9), C73(H73), C96(H96), C19(H19),
 C11(H11), C106(H106), C105(H105), C18(H18), C15(H15), C13(H13), C52(H52),
 C53(H53), C69(H69), C115(H115), C71(H71), C91(H91), C6(H6), C3(H3), C23(H23),
 C7(H7), C83(H83), C75(H75), C82(H82), C31(H31), C43(H43), C76(H76), C93(H93),
 C46(H46), C4(H4), C34(H34), C79(H79), C30(H30), C78(H78), C114(H114), C26(H26),
  C16(H16), C42(H42), C45(H45), C111(H111), C33(H33), C60(H60), C59(H59),
 C63(H63), C62(H62), C25(H25), C90(H90), C94(H94), C22(H22), C112(H112),
 C117(H117), C120(H120), C107(H107), C108(H108), C56(H56), C57(H57), C66(H66),
 C65(H65)
6.f Fitted hexagon refined as free rotating group:
 C55(C60,C59,C58,C63,C62)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.19596(4) 0.29566(3) 0.69336(2) 0.0436(2) Uani 1 1 d . . . . .
La2 La 0.42039(4) 0.19326(3) 0.66307(2) 0.0442(2) Uani 1 1 d . . . . .
La4 La 0.05421(5) 0.68660(4) 0.33476(2) 0.0482(2) Uani 1 1 d . . . . .
La3 La 0.31330(5) 0.81897(4) 0.31780(2) 0.0535(2) Uani 1 1 d . . . . .
O15 O 0.8321(5) 0.2613(4) 0.2258(2) 0.0443(17) Uani 1 1 d . . . . .
O24 O -0.1314(5) 0.6978(4) 0.7449(3) 0.0445(18) Uani 1 1 d . . . . .
O12 O 0.5467(5) 0.2462(4) 0.2166(2) 0.0406(16) Uani 1 1 d . . . . .
O23 O -0.0403(5) 0.7480(4) 0.7906(2) 0.0417(17) Uani 1 1 d . . . . .
O11 O 0.6319(6) 0.1964(4) 0.2645(3) 0.0459(18) Uani 1 1 d . . . . .
O16 O 0.9048(5) 0.3529(4) 0.2324(3) 0.0496(19) Uani 1 1 d . . . . .
O9 O -0.0780(5) 0.6151(4) 0.3151(3) 0.0477(18) Uani 1 1 d . . . . .
O25 O 0.2650(6) 0.3920(4) 0.7335(3) 0.055(2) Uani 1 1 d . . . . .
H25A H 0.226345 0.422644 0.735105 0.082 Uiso 1 1 d R U . . .
H25B H 0.304791 0.409270 0.719290 0.082 Uiso 1 1 d R U . . .
O6 O -0.0928(6) -0.2763(5) 0.3691(3) 0.060(2) Uani 1 1 d . . . . .
O19 O 0.1970(6) 0.8565(5) 0.3589(3) 0.060(2) Uani 1 1 d . . . . .
O22 O 0.5438(6) 1.1167(4) 0.6787(3) 0.055(2) Uani 1 1 d . . . . .
O10 O -0.1216(6) 0.5358(5) 0.2697(3) 0.065(2) Uani 1 1 d . . . . .
O2 O 0.2868(6) 0.1275(5) 0.6497(3) 0.066(3) Uani 1 1 d . . . . .
O20 O 0.0885(6) 0.7841(5) 0.3661(3) 0.068(3) Uani 1 1 d . . . . .
O7 O 0.3098(7) 0.2726(5) 0.6362(3) 0.070(3) Uani 1 1 d . . . . .
O8 O 0.2550(8) 0.3699(5) 0.6388(3) 0.071(3) Uani 1 1 d . . . . .
O5 O -0.0026(6) -0.3395(5) 0.4067(3) 0.060(2) Uani 1 1 d . . . . .
O28 O 0.2352(8) 0.8970(6) 0.2697(3) 0.078(3) Uani 1 1 d . . . . .
O1 O 0.1852(7) 0.1760(5) 0.6847(4) 0.070(3) Uani 1 1 d . . . . .
O18 O 0.1906(6) 0.6472(5) 0.3647(4) 0.070(3) Uani 1 1 d . . . . .
O4 O -0.3425(8) -0.2351(6) 0.7776(3) 0.085(4) Uani 1 1 d . . . . .
C36 C 0.3515(7) 0.3309(5) 0.4157(3) 0.039(2) Uani 1 1 d . . . . .
H36 H 0.400417 0.308737 0.428654 0.047 Uiso 1 1 calc R U . . .
C50 C 0.5090(7) 0.2307(6) 0.3251(3) 0.040(2) Uani 1 1 d . . . . .
H50 H 0.541145 0.192200 0.331741 0.048 Uiso 1 1 calc R U . . .
C14 C -0.2226(7) -0.1379(6) 0.6498(3) 0.042(2) Uani 1 1 d . . . . .
C102 C 0.0367(7) 0.7551(6) 0.6514(3) 0.043(3) Uani 1 1 d . . . . .
H102 H 0.039284 0.732353 0.625871 0.052 Uiso 1 1 calc R U . . .
C103 C -0.0155(7) 0.7315(6) 0.6813(3) 0.044(2) Uani 1 1 d . . . . .
H103 H -0.048748 0.693179 0.675732 0.053 Uiso 1 1 calc R U . . .
O3 O -0.4035(8) -0.1362(7) 0.7707(3) 0.085(4) Uani 1 1 d . . . . .
C99 C 0.1509(7) 0.8337(5) 0.6289(3) 0.041(2) Uani 1 1 d . . . . .
C49 C 0.4536(7) 0.2560(6) 0.3537(3) 0.041(2) Uani 1 1 d . . . . .
H49 H 0.444818 0.232707 0.378483 0.049 Uiso 1 1 calc R U . . .
C37 C 0.3445(7) 0.3392(5) 0.3732(4) 0.042(2) Uani 1 1 d . . . . .
C100 C 0.1362(7) 0.8230(6) 0.5867(4) 0.044(3) Uani 1 1 d . . . . .
H100 H 0.085152 0.800876 0.575990 0.053 Uiso 1 1 calc R U . . .
C48 C 0.4122(7) 0.3145(6) 0.3457(3) 0.040(2) Uani 1 1 d . . . . .
C87 C 0.8500(7) 0.3150(6) 0.2452(4) 0.042(3) Uani 1 1 d . . . . .
C38 C 0.2705(7) 0.3737(5) 0.3549(3) 0.040(2) Uani 1 1 d . . . . .
H38 H 0.264050 0.379425 0.325626 0.049 Uiso 1 1 calc R U . . .
C98 C 0.2272(7) 0.8650(5) 0.6452(3) 0.038(2) Uani 1 1 d . . . . .
H98 H 0.237115 0.870889 0.674379 0.046 Uiso 1 1 calc R U . . .
C104 C -0.0199(7) 0.7631(5) 0.7192(3) 0.040(2) Uani 1 1 d D U . . .
C10 C -0.1640(7) -0.1218(6) 0.6174(3) 0.044(3) Uani 1 1 d . . . . .
C41 C 0.1344(7) 0.4372(5) 0.3589(3) 0.040(2) Uani 1 1 d . . . . .
C95 C 0.1968(8) 0.8447(6) 0.5598(3) 0.045(3) Uani 1 1 d . . . . .
C35 C 0.2871(8) 0.3550(6) 0.4400(4) 0.045(3) Uani 1 1 d . . . . .
O21 O 0.6426(6) 1.0577(5) 0.6524(4) 0.083(3) Uani 1 1 d . . . . .
C86 C 0.7155(8) 0.3079(6) 0.3378(4) 0.049(3) Uani 1 1 d . . . . .
H86 H 0.688319 0.276359 0.353904 0.058 Uiso 1 1 calc R U . . .
C40 C 0.2159(8) 0.3886(6) 0.4212(4) 0.046(3) Uani 1 1 d . . . . .
H40 H 0.172181 0.404679 0.437641 0.056 Uiso 1 1 calc R U . . .
C51 C 0.5174(7) 0.2614(5) 0.2871(3) 0.040(2) Uani 1 1 d . . . . .
C101 C 0.0857(8) 0.8124(5) 0.6586(3) 0.041(2) Uani 1 1 d D . . . .
C84 C 0.8029(7) 0.3337(6) 0.2813(3) 0.040(2) Uani 1 1 d . . . . .
C85 C 0.7627(7) 0.2881(6) 0.3051(3) 0.042(2) Uani 1 1 d . . . . .
H85 H 0.767489 0.243074 0.299030 0.050 Uiso 1 1 calc R U . . .
C39 C 0.2089(7) 0.3987(5) 0.3786(3) 0.039(2) Uani 1 1 d . . . . .
C8 C -0.0481(7) -0.0508(6) 0.5965(4) 0.046(3) Uani 1 1 d . . . . .
C109 C -0.0667(7) 0.7336(5) 0.7527(4) 0.041(2) Uani 1 1 d . . . . .
C110 C 0.3665(7) 0.9253(5) 0.6348(4) 0.043(2) Uani 1 1 d . . . . .
C5 C 0.0154(7) -0.0014(6) 0.6094(4) 0.046(3) Uani 1 1 d . . . . .
C9 C -0.1099(8) -0.0681(6) 0.6239(4) 0.047(3) Uani 1 1 d . . . . .
H9 H -0.115162 -0.042130 0.647976 0.056 Uiso 1 1 calc R U . . .
O14 O 0.5105(9) 0.2498(7) 0.6196(3) 0.096(4) Uani 1 1 d . . . . .
C81 C 0.7077(9) 0.3725(6) 0.3469(4) 0.051(3) Uani 1 1 d . . . . .
C73 C 0.6488(8) 0.3619(7) 0.4163(4) 0.053(3) Uani 1 1 d . . . . .
H73 H 0.688945 0.327512 0.422405 0.064 Uiso 1 1 calc R U . . .
C96 C 0.2725(8) 0.8775(6) 0.5761(4) 0.048(3) Uani 1 1 d . . . . .
H96 H 0.313361 0.892970 0.557880 0.058 Uiso 1 1 calc R U . . .
C19 C -0.2247(8) -0.2026(6) 0.6652(4) 0.049(3) Uani 1 1 d . . . . .
H19 H -0.196285 -0.236496 0.651467 0.059 Uiso 1 1 calc R U . . .
C97 C 0.2878(7) 0.8873(5) 0.6194(4) 0.043(2) Uani 1 1 d . . . . .
C11 C -0.1592(8) -0.1593(6) 0.5807(4) 0.047(3) Uani 1 1 d . . . . .
H11 H -0.196215 -0.195795 0.575520 0.056 Uiso 1 1 calc R U . . .
C106 C 0.070(3) 0.8486(16) 0.6934(10) 0.038(4) Uani 0.45(5) 1 d D U P A 1
H106 H 0.093580 0.891027 0.696368 0.046 Uiso 0.45(5) 1 calc R U P A 1
C105 C 0.020(3) 0.8252(15) 0.7238(10) 0.039(4) Uani 0.45(5) 1 d D U P A 1
H105 H 0.011889 0.850659 0.747807 0.047 Uiso 0.45(5) 1 calc R U P A 1
C32 C 0.2945(8) 0.3477(6) 0.4861(4) 0.044(2) Uani 1 1 d . . . . .
C92 C 0.1801(8) 0.8403(6) 0.5138(4) 0.047(3) Uani 1 1 d . . . . .
C18 C -0.2670(8) -0.2161(7) 0.6993(4) 0.054(3) Uani 1 1 d . . . . .
H18 H -0.266242 -0.259243 0.709896 0.064 Uiso 1 1 calc R U . . .
C72 C 0.6502(8) 0.3949(6) 0.3792(4) 0.050(3) Uani 1 1 d . . . . .
C44 C -0.0014(8) 0.5155(5) 0.3204(4) 0.049(3) Uani 1 1 d . . . . .
C54 C 0.5675(7) 0.2325(6) 0.2554(4) 0.043(2) Uani 1 1 d . . . . .
C15 C -0.2713(8) -0.0918(6) 0.6681(4) 0.052(3) Uani 1 1 d . . . . .
H15 H -0.274276 -0.049239 0.656690 0.063 Uiso 1 1 calc R U . . .
O13 O 0.6238(10) 0.1914(8) 0.6084(4) 0.116(6) Uani 1 1 d . . . . .
C13 C -0.0464(8) -0.0878(6) 0.5597(4) 0.048(3) Uani 1 1 d . . . . .
H13 H -0.007747 -0.075049 0.539707 0.058 Uiso 1 1 calc R U . . .
C52 C 0.4762(9) 0.3228(6) 0.2802(4) 0.051(3) Uani 1 1 d . . . . .
H52 H 0.482778 0.345741 0.255083 0.061 Uiso 1 1 calc R U . . .
C53 C 0.4271(8) 0.3489(6) 0.3095(4) 0.048(3) Uani 1 1 d . . . . .
H53 H 0.402689 0.391046 0.305189 0.057 Uiso 1 1 calc R U . . .
C88 C 0.1511(9) 0.8230(7) 0.3803(4) 0.057(3) Uani 1 1 d . . . . .
C89 C 0.1596(8) 0.8299(6) 0.4267(4) 0.051(3) Uani 1 1 d . . . . .
C69 C 0.5330(8) 0.4305(7) 0.4360(4) 0.051(3) Uani 1 1 d . . . . .
H69 H 0.493972 0.443549 0.455710 0.061 Uiso 1 1 calc R U . . .
C115 C 0.3620(10) 0.9659(6) 0.6675(4) 0.058(3) Uani 1 1 d . . . . .
H115 H 0.312732 0.964774 0.683385 0.070 Uiso 1 1 calc R U . . .
C71 C 0.5927(9) 0.4458(7) 0.3699(4) 0.056(3) Uani 1 1 d . . . . .
H71 H 0.594040 0.468223 0.344201 0.067 Uiso 1 1 calc R U . . .
C91 C 0.1494(9) 0.7848(7) 0.4948(4) 0.053(3) Uani 1 1 d . . . . .
H91 H 0.136690 0.748358 0.511362 0.063 Uiso 1 1 calc R U . . .
C12 C -0.0982(8) -0.1415(7) 0.5517(4) 0.051(3) Uani 1 1 d . . . . .
C24 C -0.0793(8) -0.2562(7) 0.4414(4) 0.052(3) Uani 1 1 d . . . . .
C6 C 0.1025(7) -0.0053(6) 0.5991(4) 0.047(3) Uani 1 1 d . . . . .
H6 H 0.118777 -0.038002 0.580360 0.057 Uiso 1 1 calc R U . . .
O17 O 0.2907(7) 0.7116(5) 0.3395(4) 0.084(4) Uani 1 1 d . . . . .
C70 C 0.5330(8) 0.4642(6) 0.3981(3) 0.045(3) Uani 1 1 d . . . . .
C3 C 0.0574(8) 0.0924(6) 0.6514(4) 0.051(3) Uani 1 1 d . . . . .
H3 H 0.041764 0.126657 0.669042 0.061 Uiso 1 1 calc R U . . .
C47 C -0.0711(8) 0.5591(6) 0.3008(4) 0.054(3) Uani 1 1 d . . . . .
C23 C -0.0914(10) -0.1914(7) 0.4391(4) 0.058(3) Uani 1 1 d . . . . .
H23 H -0.096155 -0.170662 0.412701 0.070 Uiso 1 1 calc R U . . .
C113 C 0.5025(8) 1.0122(6) 0.6563(5) 0.060(4) Uani 1 1 d . . . . .
C7 C 0.1634(7) 0.0373(6) 0.6157(4) 0.051(3) Uani 1 1 d . . . . .
H7 H 0.221747 0.032825 0.608538 0.061 Uiso 1 1 calc R U . . .
C83 C 0.7997(9) 0.3995(6) 0.2920(4) 0.053(3) Uani 1 1 d . . . . .
H83 H 0.830705 0.430639 0.277274 0.064 Uiso 1 1 calc R U . . .
C75 C 0.3825(8) 0.5103(7) 0.4022(4) 0.055(3) Uani 1 1 d . . . . .
H75 H 0.370267 0.475476 0.420215 0.067 Uiso 1 1 calc R U . . .
C82 C 0.7513(10) 0.4194(7) 0.3242(4) 0.063(4) Uani 1 1 d . . . . .
H82 H 0.747495 0.464235 0.330885 0.075 Uiso 1 1 calc R U . . .
C31 C 0.2791(9) 0.4004(6) 0.5115(3) 0.051(3) Uani 1 1 d . . . . .
H31 H 0.269061 0.442232 0.499618 0.061 Uiso 1 1 calc R U . . .
C43 C 0.0259(8) 0.5241(6) 0.3613(4) 0.053(3) Uani 1 1 d . . . . .
H43 H -0.000923 0.556362 0.377042 0.063 Uiso 1 1 calc R U . . .
C76 C 0.3202(9) 0.5560(7) 0.3913(5) 0.063(4) Uani 1 1 d . . . . .
H76 H 0.264247 0.551531 0.401354 0.075 Uiso 1 1 calc R U . . .
C93 C 0.2043(10) 0.8934(7) 0.4883(4) 0.060(3) Uani 1 1 d . . . . .
H93 H 0.225053 0.933043 0.500589 0.072 Uiso 1 1 calc R U . . .
C74 C 0.4647(9) 0.5154(6) 0.3866(4) 0.053(3) Uani 1 1 d . . . . .
C21 C -0.0964(7) -0.1818(7) 0.5134(4) 0.050(3) Uani 1 1 d . . . . .
C46 C 0.1021(9) 0.4292(6) 0.3162(4) 0.055(3) Uani 1 1 d . . . . .
H46 H 0.127067 0.396321 0.300167 0.067 Uiso 1 1 calc R U . . .
C2 C 0.1442(8) 0.0857(6) 0.6420(4) 0.050(3) Uani 1 1 d . . . . .
C4 C -0.0039(9) 0.0510(7) 0.6357(4) 0.056(3) Uani 1 1 d . . . . .
H4 H -0.062208 0.056921 0.642467 0.067 Uiso 1 1 calc R U . . .
C34 C 0.3144(8) 0.2810(6) 0.5487(4) 0.050(3) Uani 1 1 d . . . . .
H34 H 0.326990 0.240042 0.561364 0.060 Uiso 1 1 calc R U . . .
C28 C 0.2889(10) 0.3258(7) 0.6179(4) 0.058(3) Uani 1 1 d . . . . .
C29 C 0.2956(10) 0.3339(7) 0.5728(4) 0.057(3) Uani 1 1 d . . . . .
C79 C 0.4805(9) 0.5679(6) 0.3606(4) 0.055(3) Uani 1 1 d . . . . .
H79 H 0.536124 0.572459 0.350270 0.066 Uiso 1 1 calc R U . . .
C30 C 0.2784(9) 0.3922(6) 0.5553(4) 0.053(3) Uani 1 1 d . . . . .
H30 H 0.265627 0.428221 0.572165 0.063 Uiso 1 1 calc R U . . .
C68 C 0.5887(8) 0.3785(7) 0.4453(4) 0.051(3) Uani 1 1 d D . . . .
C20 C -0.3532(10) -0.1813(9) 0.7575(4) 0.066(4) Uani 1 1 d . . . . .
C27 C -0.0606(10) -0.2937(7) 0.4041(4) 0.055(3) Uani 1 1 d . . . . .
C78 C 0.4177(9) 0.6124(7) 0.3500(4) 0.055(3) Uani 1 1 d . . . . .
H78 H 0.429444 0.646467 0.331387 0.066 Uiso 1 1 calc R U . . .
C114 C 0.4297(10) 1.0096(7) 0.6779(4) 0.063(3) Uani 1 1 d . . . . .
H114 H 0.425054 1.038267 0.700709 0.075 Uiso 1 1 calc R U . . .
C17 C -0.3121(9) -0.1672(7) 0.7193(4) 0.054(3) Uani 1 1 d . . . . .
C26 C -0.0873(8) -0.2507(7) 0.5157(4) 0.056(3) Uani 1 1 d . . . . .
H26 H -0.089440 -0.271714 0.541778 0.067 Uiso 1 1 calc R U . . .
C16 C -0.3165(10) -0.1048(8) 0.7027(4) 0.066(4) Uani 1 1 d . . . . .
H16 H -0.349612 -0.071851 0.714690 0.079 Uiso 1 1 calc R U . . .
C42 C 0.0919(8) 0.4867(6) 0.3799(4) 0.054(3) Uani 1 1 d . . . . .
H42 H 0.109724 0.494547 0.408311 0.064 Uiso 1 1 calc R U . . .
C45 C 0.0361(9) 0.4673(6) 0.2973(4) 0.055(3) Uani 1 1 d . . . . .
H45 H 0.016606 0.460587 0.268992 0.066 Uiso 1 1 calc R U . . .
C111 C 0.4425(9) 0.9214(7) 0.6138(5) 0.063(3) Uani 1 1 d . . . . .
H111 H 0.447663 0.890230 0.592391 0.076 Uiso 1 1 calc R U . . .
C33 C 0.3148(9) 0.2878(7) 0.5058(4) 0.060(3) Uani 1 1 d . . . . .
H33 H 0.329032 0.251376 0.489562 0.072 Uiso 1 1 calc R U . . .
C77 C 0.3366(8) 0.6094(7) 0.3657(4) 0.057(3) Uani 1 1 d . . . . .
C55 C 0.5775(18) 0.2775(14) 0.5608(7) 0.063(3) Uani 0.45(5) 1 d DG U P A 1
C60 C 0.6394(18) 0.2597(16) 0.5338(8) 0.064(3) Uani 0.45(5) 1 d DG U P A 1
H60 H 0.678311 0.224931 0.540873 0.077 Uiso 0.45(5) 1 calc R U P A 1
C59 C 0.6442(19) 0.2928(17) 0.4965(8) 0.063(3) Uani 0.45(5) 1 d DG U P A 1
H59 H 0.686436 0.280619 0.478083 0.075 Uiso 0.45(5) 1 calc R U P A 1
C58 C 0.5872(19) 0.3437(16) 0.4862(7) 0.058(2) Uani 0.45(5) 1 d G U P A 1
C63 C 0.5254(19) 0.3615(14) 0.5131(7) 0.060(3) Uani 0.45(5) 1 d DG U P A 1
H63 H 0.486393 0.396277 0.506041 0.071 Uiso 0.45(5) 1 calc R U P A 1
C62 C 0.5205(19) 0.3284(13) 0.5504(7) 0.063(3) Uani 0.45(5) 1 d DG U P A 1
H62 H 0.478266 0.340590 0.568830 0.075 Uiso 0.45(5) 1 calc R U P A 1
C25 C -0.0754(10) -0.2879(7) 0.4805(4) 0.061(3) Uani 1 1 d . . . . .
H25 H -0.064959 -0.333331 0.482698 0.074 Uiso 1 1 calc R U . . .
C90 C 0.1364(9) 0.7799(7) 0.4524(5) 0.061(3) Uani 1 1 d . . . . .
H90 H 0.110873 0.741512 0.440367 0.074 Uiso 1 1 calc R U . . .
C94 C 0.1969(10) 0.8862(7) 0.4457(4) 0.060(3) Uani 1 1 d . . . . .
H94 H 0.217343 0.919809 0.428724 0.072 Uiso 1 1 calc R U . . .
C1 C 0.2108(9) 0.1345(7) 0.6594(5) 0.062(4) Uani 1 1 d . . . . .
C22 C -0.0970(11) -0.1549(8) 0.4747(4) 0.070(4) Uani 1 1 d . . . . .
H22 H -0.101333 -0.108977 0.472173 0.084 Uiso 1 1 calc R U . . .
C116 C 0.5679(9) 1.0637(6) 0.6643(5) 0.063(4) Uani 1 1 d . . . . .
C112 C 0.5113(9) 0.9649(7) 0.6253(5) 0.065(4) Uani 1 1 d . . . . .
H112 H 0.563906 0.962275 0.611949 0.079 Uiso 1 1 calc R U . . .
C67 C 0.5703(10) 0.2311(10) 0.5975(4) 0.072(4) Uani 1 1 d D . . . .
N03T N 0.1591(13) 0.9892(9) 0.2529(5) 0.105(5) Uani 1 1 d . . . . .
C80 C 0.2675(9) 0.6591(7) 0.3564(5) 0.067(4) Uani 1 1 d . . . . .
C117 C 0.1805(17) 0.9322(10) 0.2749(6) 0.101(6) Uani 1 1 d . . . . .
H117 H 0.145184 0.921672 0.296698 0.121 Uiso 1 1 calc R U . . .
C119 C 0.0896(16) 1.0361(15) 0.2587(6) 0.146(13) Uani 1 1 d . . . . .
H11A H 0.091639 1.071084 0.238193 0.219 Uiso 1 1 calc R U . . .
H11B H 0.033116 1.014090 0.255050 0.219 Uiso 1 1 calc R U . . .
H11C H 0.097481 1.054462 0.286760 0.219 Uiso 1 1 calc R U . . .
C118 C 0.2237(16) 1.0121(11) 0.2206(6) 0.112(8) Uani 1 1 d . . . . .
H11D H 0.202024 1.052290 0.207150 0.169 Uiso 1 1 calc R U . . .
H11E H 0.281169 1.019929 0.234886 0.169 Uiso 1 1 calc R U . . .
H11F H 0.228268 0.978188 0.199473 0.169 Uiso 1 1 calc R U . . .
C120 C 0.3707(10) 0.1030(10) 0.5710(5) 0.131(9) Uani 0.738(19) 1 d G U P B 1
H120 H 0.315695 0.089836 0.579371 0.157 Uiso 0.738(19) 1 calc R U P B 1
O26 O 0.4187(10) 0.1327(8) 0.5965(4) 0.068(4) Uani 0.738(19) 1 d G U P B 1
N4 N 0.3895(13) 0.0871(10) 0.5317(4) 0.154(11) Uani 0.738(19) 1 d DG U P B 1
C122 C 0.328(2) 0.0517(18) 0.5036(7) 0.22(2) Uani 0.738(19) 1 d DG U P B 1
H12A H 0.353577 0.045061 0.476977 0.330 Uiso 0.738(19) 1 calc R U P B 1
H12B H 0.315766 0.009403 0.515763 0.330 Uiso 0.738(19) 1 calc R U P B 1
H12C H 0.274319 0.076718 0.499001 0.330 Uiso 0.738(19) 1 calc R U P B 1
C121 C 0.473(2) 0.105(2) 0.5166(8) 0.24(2) Uani 0.738(19) 1 d DG U P B 1
H12D H 0.474880 0.090260 0.487895 0.359 Uiso 0.738(19) 1 calc R U P B 1
H12E H 0.478685 0.152891 0.517430 0.359 Uiso 0.738(19) 1 calc R U P B 1
H12F H 0.519961 0.085513 0.534178 0.359 Uiso 0.738(19) 1 calc R U P B 1
C107 C 0.080(3) 0.8440(14) 0.6963(8) 0.040(4) Uani 0.55(5) 1 d D U P A 2
H107 H 0.111444 0.883212 0.701327 0.048 Uiso 0.55(5) 1 calc R U P A 2
C108 C 0.030(2) 0.8206(13) 0.7266(8) 0.040(4) Uani 0.55(5) 1 d D U P A 2
H108 H 0.028989 0.842838 0.752364 0.048 Uiso 0.55(5) 1 calc R U P A 2
C64 C 0.589(2) 0.3411(19) 0.4835(9) 0.058(2) Uani 0.55(5) 1 d . U P A 2
C61 C 0.577(2) 0.2679(13) 0.5568(7) 0.063(3) Uani 0.55(5) 1 d D U P A 2
C56 C 0.537(2) 0.3285(13) 0.5516(8) 0.063(3) Uani 0.55(5) 1 d D U P A 2
H56 H 0.504741 0.345108 0.573297 0.075 Uiso 0.55(5) 1 calc R U P A 2
C57 C 0.541(2) 0.3652(14) 0.5161(7) 0.060(3) Uani 0.55(5) 1 d D U P A 2
H57 H 0.512923 0.406150 0.513413 0.072 Uiso 0.55(5) 1 calc R U P A 2
C66 C 0.620(2) 0.2418(15) 0.5246(7) 0.064(3) Uani 0.55(5) 1 d D U P A 2
H66 H 0.650167 0.201869 0.528582 0.077 Uiso 0.55(5) 1 calc R U P A 2
C65 C 0.618(2) 0.2736(14) 0.4865(8) 0.065(3) Uani 0.55(5) 1 d D U P A 2
H65 H 0.635667 0.251563 0.462650 0.078 Uiso 0.55(5) 1 calc R U P A 2
O27 O 0.436(3) 0.120(3) 0.5864(16) 0.068(4) Uani 0.262(19) 1 d . U P B 2
H27A H 0.396384 0.099137 0.571105 0.103 Uiso 0.262(19) 1 d R U P B 2
H27B H 0.483124 0.097367 0.584915 0.103 Uiso 0.262(19) 1 d R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 La4 3.9101(10) 3_566 ?
La1 O15 2.556(8) 4_566 ?
La1 O12 2.623(8) 4_566 ?
La1 O11 2.576(8) 4_566 ?
La1 O9 2.583(8) 3_566 ?
La1 O25 2.553(8) . ?
La1 O6 2.499(9) 3_556 ?
La1 O7 2.687(10) . ?
La1 O8 2.553(9) . ?
La1 O1 2.480(10) . ?
La1 C54 2.983(11) 4_566 ?
La1 C28 2.989(13) . ?
La2 La3 4.1125(10) 3_666 ?
La2 O15 2.697(8) 4_566 ?
La2 O23 2.546(8) 2_546 ?
La2 O16 2.460(8) 4_566 ?
La2 O22 2.490(9) 1_545 ?
La2 O2 2.474(9) . ?
La2 O7 2.467(10) . ?
La2 C87 2.950(11) 4_566 ?
La2 O14 2.359(10) . ?
La2 O26 2.481(11) . ?
La2 O27 2.92(4) . ?
La4 O12 2.502(7) 2 ?
La4 O9 2.552(9) . ?
La4 O6 2.711(9) 1_565 ?
La4 O20 2.289(10) . ?
La4 O5 2.602(9) 1_565 ?
La4 O18 2.385(9) . ?
La4 O4 2.721(13) 4_665 ?
La4 O3 2.448(9) 4_665 ?
La4 C20 2.973(14) 4_665 ?
La4 C27 2.989(13) 1_565 ?
La3 O24 2.589(8) 4_675 ?
La3 O23 2.842(8) 4_675 ?
La3 O19 2.439(9) . ?
La3 O22 2.566(9) 3_676 ?
La3 O28 2.478(9) . ?
La3 O21 2.778(10) 3_676 ?
La3 C109 3.102(11) 4_675 ?
La3 O13 2.510(12) 3_666 ?
La3 O17 2.351(10) . ?
La3 C116 3.056(13) 3_676 ?
O15 C87 1.290(14) . ?
O24 C109 1.249(14) . ?
O12 C54 1.300(14) . ?
O23 C109 1.293(14) . ?
O11 C54 1.255(14) . ?
O16 C87 1.244(14) . ?
O9 C47 1.247(16) . ?
O25 H25A 0.8712 . ?
O25 H25B 0.8715 . ?
O6 C27 1.248(17) . ?
O19 C88 1.237(16) . ?
O22 C116 1.252(16) . ?
O10 C47 1.313(17) . ?
O2 C1 1.245(16) . ?
O20 C88 1.308(17) . ?
O7 C28 1.272(17) . ?
O8 C28 1.268(16) . ?
O5 C27 1.298(17) . ?
O28 C117 1.13(2) . ?
O1 C1 1.266(16) . ?
O18 C80 1.261(17) . ?
O4 C20 1.29(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.379(16) . ?
C36 C35 1.403(16) . ?
C50 H50 0.9500 . ?
C50 C49 1.406(15) . ?
C50 C51 1.393(15) . ?
C14 C10 1.475(14) . ?
C14 C19 1.422(17) . ?
C14 C15 1.371(17) . ?
C102 H102 0.9500 . ?
C102 C103 1.393(15) . ?
C102 C101 1.408(17) . ?
C103 H103 0.9500 . ?
C103 C104 1.391(16) . ?
O3 C20 1.30(2) . ?
C99 C100 1.381(15) . ?
C99 C98 1.406(16) . ?
C99 C101 1.507(16) . ?
C49 H49 0.9500 . ?
C49 C48 1.378(16) . ?
C37 C48 1.509(15) . ?
C37 C38 1.432(16) . ?
C100 H100 0.9500 . ?
C100 C95 1.400(16) . ?
C48 C53 1.401(15) . ?
C87 C84 1.472(15) . ?
C38 H38 0.9500 . ?
C38 C39 1.365(15) . ?
C98 H98 0.9500 . ?
C98 C97 1.378(15) . ?
C104 C109 1.479(15) . ?
C104 C105 1.418(19) . ?
C104 C108 1.420(18) . ?
C10 C9 1.390(17) . ?
C10 C11 1.419(16) . ?
C41 C39 1.494(16) . ?
C41 C46 1.438(17) . ?
C41 C42 1.414(15) . ?
C95 C96 1.413(18) . ?
C95 C92 1.487(15) . ?
C35 C40 1.395(17) . ?
C35 C32 1.490(15) . ?
O21 C116 1.250(17) . ?
C86 H86 0.9500 . ?
C86 C85 1.389(17) . ?
C86 C81 1.368(17) . ?
C40 H40 0.9500 . ?
C40 C39 1.388(16) . ?
C51 C54 1.459(15) . ?
C51 C52 1.423(16) . ?
C101 C106 1.39(2) . ?
C101 C107 1.389(18) . ?
C84 C85 1.389(16) . ?
C84 C83 1.398(17) . ?
C85 H85 0.9500 . ?
C8 C5 1.450(18) . ?
C8 C9 1.399(16) . ?
C8 C13 1.410(17) . ?
C110 C97 1.495(16) . ?
C110 C115 1.351(18) . ?
C110 C111 1.403(18) . ?
C5 C6 1.412(16) . ?
C5 C4 1.417(18) . ?
C9 H9 0.9500 . ?
O14 C67 1.27(2) . ?
C81 C72 1.494(16) . ?
C81 C82 1.412(17) . ?
C73 H73 0.9500 . ?
C73 C72 1.377(17) . ?
C73 C68 1.411(16) . ?
C96 H96 0.9500 . ?
C96 C97 1.414(16) . ?
C19 H19 0.9500 . ?
C19 C18 1.352(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.426(16) . ?
C106 H106 0.9500 . ?
C106 C105 1.382(19) . ?
C105 H105 0.9500 . ?
C32 C31 1.391(17) . ?
C32 C33 1.411(18) . ?
C92 C91 1.363(18) . ?
C92 C93 1.436(18) . ?
C18 H18 0.9500 . ?
C18 C17 1.41(2) . ?
C72 C71 1.389(19) . ?
C44 C47 1.500(17) . ?
C44 C43 1.364(18) . ?
C44 C45 1.393(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(16) . ?
O13 C67 1.19(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.376(19) . ?
C52 H52 0.9500 . ?
C52 C53 1.367(17) . ?
C53 H53 0.9500 . ?
C88 C89 1.501(19) . ?
C89 C90 1.384(19) . ?
C89 C94 1.410(19) . ?
C69 H69 0.9500 . ?
C69 C70 1.407(16) . ?
C69 C68 1.388(19) . ?
C115 H115 0.9500 . ?
C115 C114 1.40(2) . ?
C71 H71 0.9500 . ?
C71 C70 1.398(16) . ?
C91 H91 0.9500 . ?
C91 C90 1.371(19) . ?
C12 C21 1.489(17) . ?
C24 C23 1.346(19) . ?
C24 C27 1.479(16) . ?
C24 C25 1.417(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.363(18) . ?
O17 C80 1.272(17) . ?
C70 C74 1.513(18) . ?
C3 H3 0.9500 . ?
C3 C2 1.404(17) . ?
C3 C4 1.340(19) . ?
C23 H23 0.9500 . ?
C23 C22 1.383(18) . ?
C113 C114 1.37(2) . ?
C113 C116 1.470(19) . ?
C113 C112 1.41(2) . ?
C7 H7 0.9500 . ?
C7 C2 1.357(18) . ?
C83 H83 0.9500 . ?
C83 C82 1.387(17) . ?
C75 H75 0.9500 . ?
C75 C76 1.369(19) . ?
C75 C74 1.404(18) . ?
C82 H82 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.422(15) . ?
C43 H43 0.9500 . ?
C43 C42 1.375(18) . ?
C76 H76 0.9500 . ?
C76 C77 1.409(19) . ?
C93 H93 0.9500 . ?
C93 C94 1.381(17) . ?
C74 C79 1.401(18) . ?
C21 C26 1.424(19) . ?
C21 C22 1.365(19) . ?
C46 H46 0.9500 . ?
C46 C45 1.386(18) . ?
C2 C1 1.511(19) . ?
C4 H4 0.9500 . ?
C34 H34 0.9500 . ?
C34 C29 1.381(19) . ?
C34 C33 1.391(18) . ?
C28 C29 1.477(18) . ?
C29 C30 1.342(18) . ?
C79 H79 0.9500 . ?
C79 C78 1.36(2) . ?
C30 H30 0.9500 . ?
C68 C58 1.504(16) . ?
C68 C64 1.46(3) . ?
C20 C17 1.457(17) . ?
C78 H78 0.9500 . ?
C78 C77 1.387(19) . ?
C114 H114 0.9500 . ?
C17 C16 1.39(2) . ?
C26 H26 0.9500 . ?
C26 C25 1.393(18) . ?
C16 H16 0.9500 . ?
C42 H42 0.9500 . ?
C45 H45 0.9500 . ?
C111 H111 0.9500 . ?
C111 C112 1.42(2) . ?
C33 H33 0.9500 . ?
C77 C80 1.490(19) . ?
C55 C60 1.3900 . ?
C55 C62 1.3900 . ?
C55 C67 1.533(18) . ?
C60 H60 0.9500 . ?
C60 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C58 1.3900 . ?
C58 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C62 1.3900 . ?
C62 H62 0.9500 . ?
C25 H25 0.9500 . ?
C90 H90 0.9500 . ?
C94 H94 0.9500 . ?
C22 H22 0.9500 . ?
C112 H112 0.9500 . ?
C67 C61 1.53(2) . ?
N03T C117 1.40(3) . ?
N03T C119 1.46(2) . ?
N03T C118 1.57(3) . ?
C117 H117 0.9500 . ?
C119 H11A 0.9800 . ?
C119 H11B 0.9800 . ?
C119 H11C 0.9800 . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
C120 H120 0.9500 . ?
C120 O26 1.2251 . ?
C120 N4 1.3650 . ?
N4 C122 1.4520 . ?
N4 C121 1.4555 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C107 H107 0.9500 . ?
C107 C108 1.380(18) . ?
C108 H108 0.9500 . ?
C64 C57 1.42(3) . ?
C64 C65 1.46(4) . ?
C61 C56 1.396(17) . ?
C61 C66 1.382(17) . ?
C56 H56 0.9500 . ?
C56 C57 1.379(17) . ?
C57 H57 0.9500 . ?
C66 H66 0.9500 . ?
C66 C65 1.394(17) . ?
C65 H65 0.9500 . ?
O27 H27A 0.8709 . ?
O27 H27B 0.8709 . ?

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
O15 La1 La4 154.39(18) 4_566 3_566 ?
O15 La1 O12 116.4(2) 4_566 4_566 ?
O15 La1 O11 91.4(3) 4_566 4_566 ?
O15 La1 O9 156.6(3) 4_566 3_566 ?
O15 La1 O7 68.9(3) 4_566 . ?
O15 La1 C54 101.8(3) 4_566 4_566 ?
O15 La1 C28 89.9(3) 4_566 . ?
O12 La1 La4 39.14(16) 4_566 3_566 ?
O12 La1 O7 140.7(3) 4_566 . ?
O12 La1 C54 25.8(3) 4_566 4_566 ?
O12 La1 C28 142.2(3) 4_566 . ?
O11 La1 La4 76.10(19) 4_566 3_566 ?
O11 La1 O12 50.1(2) 4_566 4_566 ?
O11 La1 O9 74.5(2) 4_566 3_566 ?
O11 La1 O7 160.2(3) 4_566 . ?
O11 La1 C54 24.7(3) 4_566 4_566 ?
O11 La1 C28 163.1(3) 4_566 . ?
O9 La1 La4 40.11(19) 3_566 3_566 ?
O9 La1 O12 68.7(2) 3_566 4_566 ?
O9 La1 O7 123.0(3) 3_566 . ?
O9 La1 C54 73.1(3) 3_566 4_566 ?
O9 La1 C28 98.4(3) 3_566 . ?
O25 La1 La4 114.2(2) . 3_566 ?
O25 La1 O15 81.4(3) . 4_566 ?
O25 La1 O12 116.7(3) . 4_566 ?
O25 La1 O11 70.9(3) . 4_566 ?
O25 La1 O9 76.4(3) . 3_566 ?
O25 La1 O7 102.5(3) . . ?
O25 La1 O8 74.3(3) . . ?
O25 La1 C54 94.7(3) . 4_566 ?
O25 La1 C28 92.6(4) . . ?
O6 La1 La4 43.5(2) 3_556 3_566 ?
O6 La1 O15 135.1(3) 3_556 4_566 ?
O6 La1 O12 70.2(3) 3_556 4_566 ?
O6 La1 O11 117.7(3) 3_556 4_566 ?
O6 La1 O9 68.2(3) 3_556 3_566 ?
O6 La1 O25 138.3(3) 3_556 . ?
O6 La1 O7 80.0(3) 3_556 . ?
O6 La1 O8 77.1(4) 3_556 . ?
O6 La1 C54 95.5(3) 3_556 4_566 ?
O6 La1 C28 72.0(4) 3_556 . ?
O7 La1 La4 122.9(2) . 3_566 ?
O7 La1 C54 158.7(3) . 4_566 ?
O7 La1 C28 25.2(3) . . ?
O8 La1 La4 100.6(3) . 3_566 ?
O8 La1 O15 103.3(3) . 4_566 ?
O8 La1 O12 139.7(3) . 4_566 ?
O8 La1 O11 139.5(3) . 4_566 ?
O8 La1 O9 77.8(3) . 3_566 ?
O8 La1 O7 49.0(3) . . ?
O8 La1 C54 150.6(3) . 4_566 ?
O8 La1 C28 24.9(3) . . ?
O1 La1 La4 90.6(2) . 3_566 ?
O1 La1 O15 68.8(3) . 4_566 ?
O1 La1 O12 69.7(3) . 4_566 ?
O1 La1 O11 97.8(3) . 4_566 ?
O1 La1 O9 130.7(3) . 3_566 ?
O1 La1 O25 148.0(3) . . ?
O1 La1 O6 73.7(3) . 3_556 ?
O1 La1 O7 77.9(3) . . ?
O1 La1 O8 122.7(3) . . ?
O1 La1 C54 80.8(3) . 4_566 ?
O1 La1 C28 98.4(4) . . ?
C54 La1 La4 58.5(2) 4_566 3_566 ?
C54 La1 C28 167.0(4) 4_566 . ?
C28 La1 La4 108.6(3) . 3_566 ?
La3 La2 La1 145.21(2) 3_666 . ?
O15 La2 La1 35.21(17) 4_566 . ?
O15 La2 La3 117.77(17) 4_566 3_666 ?
O15 La2 C87 25.9(3) 4_566 4_566 ?
O15 La2 O27 153.6(11) 4_566 . ?
O23 La2 La1 102.35(17) 2_546 . ?
O23 La2 La3 42.99(17) 2_546 3_666 ?
O23 La2 O15 78.0(2) 2_546 4_566 ?
O23 La2 C87 78.4(3) 2_546 4_566 ?
O23 La2 O27 128.3(11) 2_546 . ?
O16 La2 La1 80.85(19) 4_566 . ?
O16 La2 La3 90.48(19) 4_566 3_666 ?
O16 La2 O15 50.1(3) 4_566 4_566 ?
O16 La2 O23 75.8(3) 4_566 2_546 ?
O16 La2 O22 72.6(3) 4_566 1_545 ?
O16 La2 O2 78.9(3) 4_566 . ?
O16 La2 O7 117.4(3) 4_566 . ?
O16 La2 C87 24.5(3) 4_566 4_566 ?
O16 La2 O26 126.8(5) 4_566 . ?
O16 La2 O27 126.4(13) 4_566 . ?
O22 La2 La1 153.3(2) 1_545 . ?
O22 La2 La3 36.2(2) 1_545 3_666 ?
O22 La2 O15 119.4(3) 1_545 4_566 ?
O22 La2 O23 69.7(3) 1_545 2_546 ?
O22 La2 C87 96.4(3) 1_545 4_566 ?
O22 La2 O27 74.6(11) 1_545 . ?
O2 La2 La1 68.1(2) . . ?
O2 La2 La3 143.2(2) . 3_666 ?
O2 La2 O15 81.8(3) . 4_566 ?
O2 La2 O23 154.2(3) . 2_546 ?
O2 La2 O22 107.6(3) . 1_545 ?
O2 La2 C87 76.3(3) . 4_566 ?
O2 La2 O26 67.9(4) . . ?
O2 La2 O27 72.3(11) . . ?
O7 La2 La1 36.6(2) . . ?
O7 La2 La3 138.4(3) . 3_666 ?
O7 La2 O15 70.0(3) . 4_566 ?
O7 La2 O23 111.3(3) . 2_546 ?
O7 La2 O22 170.1(3) . 1_545 ?
O7 La2 O2 75.9(4) . . ?
O7 La2 C87 93.5(3) . 4_566 ?
O7 La2 O26 93.9(5) . . ?
O7 La2 O27 98.2(12) . . ?
C87 La2 La1 57.0(2) 4_566 . ?
C87 La2 La3 107.2(2) 4_566 3_666 ?
O14 La2 La1 115.1(4) . . ?
O14 La2 La3 59.4(4) . 3_666 ?
O14 La2 O15 129.2(4) . 4_566 ?
O14 La2 O23 72.3(4) . 2_546 ?
O14 La2 O16 146.8(4) . 4_566 ?
O14 La2 O22 87.4(4) . 1_545 ?
O14 La2 O2 133.5(4) . . ?
O14 La2 O7 83.6(5) . . ?
O14 La2 C87 147.1(4) . 4_566 ?
O14 La2 O26 72.5(5) . . ?
O14 La2 O27 69.9(12) . . ?
O26 La2 La1 119.8(4) . . ?
O26 La2 La3 92.4(4) . 3_666 ?
O26 La2 O15 148.6(4) . 4_566 ?
O26 La2 O23 133.4(4) . 2_546 ?
O26 La2 O22 79.3(4) . 1_545 ?
O26 La2 C87 140.4(5) . 4_566 ?
O27 La2 La1 125.1(11) . . ?
O12 La4 La1 41.42(17) 2 3_566 ?
O12 La4 O9 71.0(3) 2 . ?
O12 La4 O6 68.7(3) 2 1_565 ?
O12 La4 O5 117.2(3) 2 1_565 ?
O12 La4 O4 74.8(3) 2 4_665 ?
O12 La4 C20 77.1(3) 2 4_665 ?
O12 La4 C27 93.1(3) 2 1_565 ?
O9 La4 La1 40.70(17) . 3_566 ?
O9 La4 O6 65.5(3) . 1_565 ?
O9 La4 O5 77.5(3) . 1_565 ?
O9 La4 O4 122.8(3) . 4_665 ?
O9 La4 C20 101.4(4) . 4_665 ?
O9 La4 C27 75.8(3) . 1_565 ?
O6 La4 La1 39.36(19) 1_565 3_566 ?
O6 La4 O4 136.7(3) 1_565 4_665 ?
O6 La4 C20 145.7(3) 1_565 4_665 ?
O6 La4 C27 24.7(3) 1_565 1_565 ?
O20 La4 La1 102.1(3) . 3_566 ?
O20 La4 O12 88.5(3) . 2 ?
O20 La4 O9 140.0(3) . . ?
O20 La4 O6 75.2(3) . 1_565 ?
O20 La4 O5 82.4(3) . 1_565 ?
O20 La4 O18 87.2(4) . . ?
O20 La4 O4 81.5(4) . 4_665 ?
O20 La4 O3 132.6(4) . 4_665 ?
O20 La4 C20 107.1(5) . 4_665 ?
O20 La4 C27 71.3(4) . 1_565 ?
O5 La4 La1 80.3(2) 1_565 3_566 ?
O5 La4 O6 48.8(3) 1_565 1_565 ?
O5 La4 O4 159.6(4) 1_565 4_665 ?
O5 La4 C20 163.6(4) 1_565 4_665 ?
O5 La4 C27 25.7(3) 1_565 1_565 ?
O18 La4 La1 161.4(3) . 3_566 ?
O18 La4 O12 156.4(3) . 2 ?
O18 La4 O9 124.5(3) . . ?
O18 La4 O6 132.0(3) . 1_565 ?
O18 La4 O5 85.2(3) . 1_565 ?
O18 La4 O4 81.6(4) . 4_665 ?
O18 La4 O3 85.0(4) . 4_665 ?
O18 La4 C20 82.0(4) . 4_665 ?
O18 La4 C27 107.4(4) . 1_565 ?
O4 La4 La1 115.4(2) 4_665 3_566 ?
O4 La4 C20 25.6(4) 4_665 4_665 ?
O4 La4 C27 150.6(4) 4_665 1_565 ?
O3 La4 La1 99.7(3) 4_665 3_566 ?
O3 La4 O12 80.9(3) 4_665 2 ?
O3 La4 O9 78.9(4) 4_665 . ?
O3 La4 O6 138.8(4) 4_665 1_565 ?
O3 La4 O5 143.0(4) 4_665 1_565 ?
O3 La4 O4 51.1(4) 4_665 4_665 ?
O3 La4 C20 25.5(5) 4_665 4_665 ?
O3 La4 C27 154.6(4) 4_665 1_565 ?
C20 La4 La1 109.8(3) 4_665 3_566 ?
C20 La4 C27 170.2(4) 4_665 1_565 ?
C27 La4 La1 61.9(3) 1_565 3_566 ?
O24 La3 La2 74.41(18) 4_675 3_666 ?
O24 La3 O23 47.8(2) 4_675 4_675 ?
O24 La3 O21 110.3(3) 4_675 3_676 ?
O24 La3 C109 23.2(3) 4_675 4_675 ?
O24 La3 C116 92.4(4) 4_675 3_676 ?
O23 La3 La2 37.66(16) 4_675 3_666 ?
O23 La3 C109 24.6(3) 4_675 4_675 ?
O23 La3 C116 87.8(3) 4_675 3_676 ?
O19 La3 La2 134.9(2) . 3_666 ?
O19 La3 O24 147.8(3) . 4_675 ?
O19 La3 O23 163.2(3) . 4_675 ?
O19 La3 O22 118.6(3) . 3_676 ?
O19 La3 O28 78.1(3) . . ?
O19 La3 O21 72.1(3) . 3_676 ?
O19 La3 C109 169.3(3) . 4_675 ?
O19 La3 O13 75.8(5) . 3_666 ?
O19 La3 C116 95.9(4) . 3_676 ?
O22 La3 La2 34.9(2) 3_676 3_666 ?
O22 La3 O24 76.4(3) 3_676 4_675 ?
O22 La3 O23 64.1(2) 3_676 4_675 ?
O22 La3 O21 47.8(3) 3_676 3_676 ?
O22 La3 C109 69.7(3) 3_676 4_675 ?
O22 La3 C116 23.7(3) 3_676 3_676 ?
O28 La3 La2 124.3(3) . 3_666 ?
O28 La3 O24 72.3(3) . 4_675 ?
O28 La3 O23 118.6(3) . 4_675 ?
O28 La3 O22 93.9(4) . 3_676 ?
O28 La3 O21 73.7(4) . 3_676 ?
O28 La3 C109 95.0(3) . 4_675 ?
O28 La3 O13 141.5(5) . 3_666 ?
O28 La3 C116 82.1(4) . 3_676 ?
O21 La3 La2 77.9(2) 3_676 3_666 ?
O21 La3 O23 111.8(3) 3_676 4_675 ?
O21 La3 C109 114.2(3) 3_676 4_675 ?
O21 La3 C116 24.1(3) 3_676 3_676 ?
C109 La3 La2 55.8(2) 4_675 3_666 ?
O13 La3 La2 63.0(4) 3_666 3_666 ?
O13 La3 O24 136.2(4) 3_666 4_675 ?
O13 La3 O23 89.7(5) 3_666 4_675 ?
O13 La3 O22 74.7(4) 3_666 3_676 ?
O13 La3 O21 71.5(5) 3_666 3_676 ?
O13 La3 C109 114.0(5) 3_666 4_675 ?
O13 La3 C116 72.9(5) 3_666 3_676 ?
O17 La3 La2 93.9(2) . 3_666 ?
O17 La3 O24 102.4(4) . 4_675 ?
O17 La3 O23 77.2(3) . 4_675 ?
O17 La3 O19 90.1(4) . . ?
O17 La3 O22 128.2(3) . 3_676 ?
O17 La3 O28 136.0(4) . . ?
O17 La3 O21 142.3(5) . 3_676 ?
O17 La3 C109 89.2(4) . 4_675 ?
O17 La3 O13 72.1(5) . 3_666 ?
O17 La3 C116 141.8(4) . 3_676 ?
C116 La3 La2 56.2(3) 3_676 3_666 ?
C116 La3 C109 91.3(4) 3_676 4_675 ?
La1 O15 La2 107.3(3) 4_665 4_665 ?
C87 O15 La1 136.8(7) . 4_665 ?
C87 O15 La2 88.1(6) . 4_665 ?
C109 O24 La3 102.1(7) . 4_576 ?
La4 O12 La1 99.4(2) 2_545 4_665 ?
C54 O12 La1 92.8(6) . 4_665 ?
C54 O12 La4 128.7(7) . 2_545 ?
La2 O23 La3 99.3(3) 2_556 4_576 ?
C109 O23 La2 127.9(6) . 2_556 ?
C109 O23 La3 89.0(6) . 4_576 ?
C54 O11 La1 96.1(7) . 4_665 ?
C87 O16 La2 100.4(7) . 4_665 ?
La4 O9 La1 99.2(3) . 3_566 ?
C47 O9 La1 134.1(8) . 3_566 ?
C47 O9 La4 122.2(8) . . ?
La1 O25 H25A 109.3 . . ?
La1 O25 H25B 109.3 . . ?
H25A O25 H25B 104.5 . . ?
La1 O6 La4 97.2(3) 3_556 1_545 ?
C27 O6 La1 150.0(10) . 3_556 ?
C27 O6 La4 90.2(8) . 1_545 ?
C88 O19 La3 127.4(9) . . ?
La2 O22 La3 108.9(3) 1_565 3_676 ?
C116 O22 La2 136.0(10) . 1_565 ?
C116 O22 La3 100.6(8) . 3_676 ?
C1 O2 La2 132.9(9) . . ?
C88 O20 La4 146.0(9) . . ?
La2 O7 La1 110.3(4) . . ?
C28 O7 La1 90.8(8) . . ?
C28 O7 La2 150.9(10) . . ?
C28 O8 La1 97.2(8) . . ?
C27 O5 La4 94.1(8) . 1_545 ?
C117 O28 La3 130.7(12) . . ?
C1 O1 La1 136.0(11) . . ?
C80 O18 La4 131.5(9) . . ?
C20 O4 La4 88.2(10) . 4_566 ?
C37 C36 H36 119.6 . . ?
C37 C36 C35 120.7(10) . . ?
C35 C36 H36 119.6 . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C51 C50 C49 121.0(10) . . ?
C19 C14 C10 119.3(11) . . ?
C15 C14 C10 122.6(11) . . ?
C15 C14 C19 117.9(11) . . ?
C103 C102 H102 119.7 . . ?
C103 C102 C101 120.5(10) . . ?
C101 C102 H102 119.7 . . ?
C102 C103 H103 119.4 . . ?
C104 C103 C102 121.3(11) . . ?
C104 C103 H103 119.4 . . ?
C20 O3 La4 100.4(9) . 4_566 ?
C100 C99 C98 120.6(10) . . ?
C100 C99 C101 121.0(10) . . ?
C98 C99 C101 118.4(10) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 C50 119.7(10) . . ?
C48 C49 H49 120.2 . . ?
C36 C37 C48 122.7(10) . . ?
C36 C37 C38 117.9(10) . . ?
C38 C37 C48 119.4(10) . . ?
C99 C100 H100 120.1 . . ?
C99 C100 C95 119.8(11) . . ?
C95 C100 H100 120.1 . . ?
C49 C48 C37 121.0(9) . . ?
C49 C48 C53 119.6(10) . . ?
C53 C48 C37 119.2(10) . . ?
O15 C87 La2 66.0(6) . 4_665 ?
O15 C87 C84 120.5(10) . . ?
O16 C87 La2 55.1(6) . 4_665 ?
O16 C87 O15 119.9(10) . . ?
O16 C87 C84 119.5(10) . . ?
C84 C87 La2 165.2(8) . 4_665 ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.6(10) . . ?
C39 C38 H38 119.2 . . ?
C99 C98 H98 119.5 . . ?
C97 C98 C99 120.9(10) . . ?
C97 C98 H98 119.5 . . ?
C103 C104 C109 120.9(10) . . ?
C103 C104 C105 117.5(12) . . ?
C103 C104 C108 118.2(12) . . ?
C105 C104 C109 121.5(12) . . ?
C108 C104 C109 120.5(12) . . ?
C9 C10 C14 117.6(10) . . ?
C9 C10 C11 119.2(10) . . ?
C11 C10 C14 123.1(11) . . ?
C46 C41 C39 122.9(10) . . ?
C42 C41 C39 123.2(10) . . ?
C42 C41 C46 113.9(11) . . ?
C100 C95 C96 119.5(10) . . ?
C100 C95 C92 121.9(10) . . ?
C96 C95 C92 118.3(10) . . ?
C36 C35 C32 121.4(11) . . ?
C40 C35 C36 119.9(10) . . ?
C40 C35 C32 118.6(10) . . ?
C116 O21 La3 90.5(8) . 3_676 ?
C85 C86 H86 119.7 . . ?
C81 C86 H86 119.7 . . ?
C81 C86 C85 120.5(12) . . ?
C35 C40 H40 119.9 . . ?
C39 C40 C35 120.2(10) . . ?
C39 C40 H40 119.9 . . ?
C50 C51 C54 121.7(10) . . ?
C50 C51 C52 118.0(10) . . ?
C52 C51 C54 120.4(10) . . ?
C102 C101 C99 121.0(10) . . ?
C106 C101 C102 117.0(13) . . ?
C106 C101 C99 122.0(13) . . ?
C107 C101 C102 117.7(12) . . ?
C107 C101 C99 120.9(13) . . ?
C85 C84 C87 122.2(10) . . ?
C85 C84 C83 119.3(10) . . ?
C83 C84 C87 118.5(10) . . ?
C86 C85 H85 119.8 . . ?
C84 C85 C86 120.4(11) . . ?
C84 C85 H85 119.8 . . ?
C38 C39 C41 120.5(10) . . ?
C38 C39 C40 119.7(10) . . ?
C40 C39 C41 119.9(10) . . ?
C9 C8 C5 118.3(11) . . ?
C9 C8 C13 117.1(12) . . ?
C13 C8 C5 124.2(11) . . ?
O24 C109 La3 54.7(6) . 4_576 ?
O24 C109 O23 120.9(10) . . ?
O24 C109 C104 121.5(10) . . ?
O23 C109 La3 66.4(6) . 4_576 ?
O23 C109 C104 117.6(9) . . ?
C104 C109 La3 172.4(8) . 4_576 ?
C115 C110 C97 119.5(11) . . ?
C115 C110 C111 120.6(12) . . ?
C111 C110 C97 119.8(12) . . ?
C6 C5 C8 121.7(11) . . ?
C6 C5 C4 115.8(12) . . ?
C4 C5 C8 122.4(11) . . ?
C10 C9 C8 122.4(11) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C67 O14 La2 132.3(12) . . ?
C86 C81 C72 121.0(12) . . ?
C86 C81 C82 119.8(12) . . ?
C82 C81 C72 119.1(11) . . ?
C72 C73 H73 119.5 . . ?
C72 C73 C68 120.9(13) . . ?
C68 C73 H73 119.5 . . ?
C95 C96 H96 119.8 . . ?
C97 C96 C95 120.3(10) . . ?
C97 C96 H96 119.8 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.1(12) . . ?
C18 C19 H19 120.0 . . ?
C98 C97 C110 122.9(11) . . ?
C98 C97 C96 118.8(11) . . ?
C96 C97 C110 118.1(10) . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.3(11) . . ?
C12 C11 H11 120.3 . . ?
C101 C106 H106 118.8 . . ?
C105 C106 C101 122.4(18) . . ?
C105 C106 H106 118.8 . . ?
C104 C105 H105 120.1 . . ?
C106 C105 C104 119.8(18) . . ?
C106 C105 H105 120.1 . . ?
C31 C32 C35 120.6(10) . . ?
C31 C32 C33 117.0(11) . . ?
C33 C32 C35 122.4(11) . . ?
C91 C92 C95 121.9(11) . . ?
C91 C92 C93 118.3(11) . . ?
C93 C92 C95 119.5(11) . . ?
C19 C18 H18 119.5 . . ?
C19 C18 C17 121.1(12) . . ?
C17 C18 H18 119.5 . . ?
C73 C72 C81 120.4(12) . . ?
C73 C72 C71 120.3(11) . . ?
C71 C72 C81 119.0(11) . . ?
C43 C44 C47 119.1(11) . . ?
C43 C44 C45 120.0(11) . . ?
C45 C44 C47 120.9(12) . . ?
O12 C54 La1 61.4(6) . 4_665 ?
O12 C54 C51 119.0(10) . . ?
O11 C54 La1 59.2(6) . 4_665 ?
O11 C54 O12 119.0(10) . . ?
O11 C54 C51 122.0(11) . . ?
C51 C54 La1 165.5(8) . 4_665 ?
C14 C15 H15 118.6 . . ?
C14 C15 C16 122.8(13) . . ?
C16 C15 H15 118.6 . . ?
C67 O13 La3 122.9(14) . 3_666 ?
C8 C13 H13 118.6 . . ?
C12 C13 C8 122.8(11) . . ?
C12 C13 H13 118.6 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.3(11) . . ?
C53 C52 H52 119.9 . . ?
C48 C53 H53 119.5 . . ?
C52 C53 C48 121.1(11) . . ?
C52 C53 H53 119.5 . . ?
O19 C88 O20 125.7(14) . . ?
O19 C88 C89 119.8(13) . . ?
O20 C88 C89 114.3(12) . . ?
C90 C89 C88 121.4(12) . . ?
C90 C89 C94 117.8(13) . . ?
C94 C89 C88 120.7(12) . . ?
C70 C69 H69 119.2 . . ?
C68 C69 H69 119.2 . . ?
C68 C69 C70 121.7(11) . . ?
C110 C115 H115 120.0 . . ?
C110 C115 C114 120.1(13) . . ?
C114 C115 H115 120.0 . . ?
C72 C71 H71 119.8 . . ?
C72 C71 C70 120.4(12) . . ?
C70 C71 H71 119.8 . . ?
C92 C91 H91 119.0 . . ?
C92 C91 C90 122.0(13) . . ?
C90 C91 H91 119.0 . . ?
C11 C12 C21 117.3(12) . . ?
C13 C12 C11 119.0(11) . . ?
C13 C12 C21 123.6(11) . . ?
C23 C24 C27 120.3(12) . . ?
C23 C24 C25 120.0(12) . . ?
C25 C24 C27 119.4(13) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(11) . . ?
C7 C6 H6 119.7 . . ?
C80 O17 La3 167.8(13) . . ?
C69 C70 C74 120.5(10) . . ?
C71 C70 C69 118.5(11) . . ?
C71 C70 C74 120.8(11) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.9(12) . . ?
O9 C47 O10 123.9(11) . . ?
O9 C47 C44 118.4(12) . . ?
O10 C47 C44 117.8(11) . . ?
C24 C23 H23 119.8 . . ?
C24 C23 C22 120.5(13) . . ?
C22 C23 H23 119.8 . . ?
C114 C113 C116 121.3(14) . . ?
C114 C113 C112 117.6(13) . . ?
C112 C113 C116 121.2(12) . . ?
C6 C7 H7 118.7 . . ?
C2 C7 C6 122.7(11) . . ?
C2 C7 H7 118.7 . . ?
C84 C83 H83 119.9 . . ?
C82 C83 C84 120.1(11) . . ?
C82 C83 H83 119.9 . . ?
C76 C75 H75 120.3 . . ?
C76 C75 C74 119.4(13) . . ?
C74 C75 H75 120.3 . . ?
C81 C82 H82 120.2 . . ?
C83 C82 C81 119.6(13) . . ?
C83 C82 H82 120.2 . . ?
C32 C31 H31 119.7 . . ?
C32 C31 C30 120.6(11) . . ?
C30 C31 H31 119.7 . . ?
C44 C43 H43 119.6 . . ?
C44 C43 C42 120.7(11) . . ?
C42 C43 H43 119.6 . . ?
C75 C76 H76 119.0 . . ?
C75 C76 C77 122.0(13) . . ?
C77 C76 H76 119.0 . . ?
C92 C93 H93 120.5 . . ?
C94 C93 C92 119.1(13) . . ?
C94 C93 H93 120.5 . . ?
C75 C74 C70 119.4(12) . . ?
C79 C74 C70 122.0(12) . . ?
C79 C74 C75 118.5(13) . . ?
C26 C21 C12 121.2(11) . . ?
C22 C21 C12 122.4(13) . . ?
C22 C21 C26 116.2(12) . . ?
C41 C46 H46 118.6 . . ?
C45 C46 C41 122.8(11) . . ?
C45 C46 H46 118.6 . . ?
C3 C2 C1 119.1(11) . . ?
C7 C2 C3 117.8(12) . . ?
C7 C2 C1 123.0(11) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 C5 122.2(12) . . ?
C3 C4 H4 118.9 . . ?
C29 C34 H34 120.0 . . ?
C29 C34 C33 120.0(12) . . ?
C33 C34 H34 120.0 . . ?
O7 C28 La1 64.0(7) . . ?
O7 C28 C29 121.5(12) . . ?
O8 C28 La1 57.9(7) . . ?
O8 C28 O7 117.8(12) . . ?
O8 C28 C29 120.5(12) . . ?
C29 C28 La1 154.5(11) . . ?
C34 C29 C28 120.0(12) . . ?
C30 C29 C34 120.5(12) . . ?
C30 C29 C28 119.3(12) . . ?
C74 C79 H79 119.5 . . ?
C78 C79 C74 121.1(13) . . ?
C78 C79 H79 119.5 . . ?
C31 C30 H30 119.8 . . ?
C29 C30 C31 120.5(12) . . ?
C29 C30 H30 119.8 . . ?
C73 C68 C58 121.6(14) . . ?
C73 C68 C64 118.6(17) . . ?
C69 C68 C73 118.1(12) . . ?
C69 C68 C58 120.2(12) . . ?
C69 C68 C64 123.3(15) . . ?
O4 C20 La4 66.2(8) . 4_566 ?
O4 C20 O3 120.2(12) . . ?
O4 C20 C17 123.4(16) . . ?
O3 C20 La4 54.1(6) . 4_566 ?
O3 C20 C17 116.4(14) . . ?
C17 C20 La4 170.4(13) . 4_566 ?
O6 C27 La4 65.1(7) . 1_545 ?
O6 C27 O5 119.3(11) . . ?
O6 C27 C24 120.0(13) . . ?
O5 C27 La4 60.3(6) . 1_545 ?
O5 C27 C24 120.1(13) . . ?
C24 C27 La4 147.8(9) . 1_545 ?
C79 C78 H78 119.2 . . ?
C79 C78 C77 121.6(12) . . ?
C77 C78 H78 119.2 . . ?
C115 C114 H114 119.0 . . ?
C113 C114 C115 122.0(14) . . ?
C113 C114 H114 119.0 . . ?
C18 C17 C20 120.7(13) . . ?
C16 C17 C18 119.4(11) . . ?
C16 C17 C20 119.9(14) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 C21 121.5(13) . . ?
C25 C26 H26 119.2 . . ?
C15 C16 C17 118.5(13) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C41 C42 H42 118.4 . . ?
C43 C42 C41 123.2(12) . . ?
C43 C42 H42 118.4 . . ?
C44 C45 H45 120.4 . . ?
C46 C45 C44 119.2(12) . . ?
C46 C45 H45 120.4 . . ?
C110 C111 H111 120.8 . . ?
C110 C111 C112 118.4(14) . . ?
C112 C111 H111 120.8 . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.3(12) . . ?
C34 C33 H33 119.4 . . ?
C76 C77 C80 119.6(13) . . ?
C78 C77 C76 117.3(13) . . ?
C78 C77 C80 123.1(13) . . ?
C60 C55 C62 120.0 . . ?
C60 C55 C67 114.6(14) . . ?
C62 C55 C67 124.8(14) . . ?
C55 C60 H60 120.0 . . ?
C55 C60 C59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C58 C68 121.0(13) . . ?
C63 C58 C68 118.9(13) . . ?
C63 C58 C59 120.0 . . ?
C58 C63 H63 120.0 . . ?
C62 C63 C58 120.0 . . ?
C62 C63 H63 120.0 . . ?
C55 C62 H62 120.0 . . ?
C63 C62 C55 120.0 . . ?
C63 C62 H62 120.0 . . ?
C24 C25 H25 120.8 . . ?
C26 C25 C24 118.4(14) . . ?
C26 C25 H25 120.8 . . ?
C89 C90 H90 119.4 . . ?
C91 C90 C89 121.2(13) . . ?
C91 C90 H90 119.4 . . ?
C89 C94 H94 119.4 . . ?
C93 C94 C89 121.2(13) . . ?
C93 C94 H94 119.4 . . ?
O2 C1 O1 126.0(13) . . ?
O2 C1 C2 117.1(12) . . ?
O1 C1 C2 116.7(12) . . ?
C23 C22 H22 118.4 . . ?
C21 C22 C23 123.1(15) . . ?
C21 C22 H22 118.4 . . ?
O22 C116 La3 55.6(7) . 3_676 ?
O22 C116 C113 118.1(12) . . ?
O21 C116 La3 65.4(7) . 3_676 ?
O21 C116 O22 120.7(12) . . ?
O21 C116 C113 120.7(13) . . ?
C113 C116 La3 173.6(9) . 3_676 ?
C113 C112 C111 120.7(13) . . ?
C113 C112 H112 119.7 . . ?
C111 C112 H112 119.7 . . ?
O14 C67 C55 110.3(17) . . ?
O14 C67 C61 115.8(17) . . ?
O13 C67 O14 123.9(15) . . ?
O13 C67 C55 124.2(16) . . ?
O13 C67 C61 120.1(17) . . ?
C117 N03T C119 129(2) . . ?
C117 N03T C118 116.8(18) . . ?
C119 N03T C118 113.4(19) . . ?
O18 C80 O17 123.8(13) . . ?
O18 C80 C77 119.7(12) . . ?
O17 C80 C77 116.5(13) . . ?
O28 C117 N03T 128(2) . . ?
O28 C117 H117 116.2 . . ?
N03T C117 H117 116.2 . . ?
N03T C119 H11A 109.5 . . ?
N03T C119 H11B 109.5 . . ?
N03T C119 H11C 109.5 . . ?
H11A C119 H11B 109.5 . . ?
H11A C119 H11C 109.5 . . ?
H11B C119 H11C 109.5 . . ?
N03T C118 H11D 109.5 . . ?
N03T C118 H11E 109.5 . . ?
N03T C118 H11F 109.5 . . ?
H11D C118 H11E 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
O26 C120 H120 117.1 . . ?
O26 C120 N4 125.7 . . ?
N4 C120 H120 117.1 . . ?
C120 O26 La2 142.8(9) . . ?
C120 N4 C122 121.7 . . ?
C120 N4 C121 120.5 . . ?
C122 N4 C121 117.8 . . ?
N4 C122 H12A 109.5 . . ?
N4 C122 H12B 109.5 . . ?
N4 C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
N4 C121 H12D 109.5 . . ?
N4 C121 H12E 109.5 . . ?
N4 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C101 C107 H107 118.7 . . ?
C108 C107 C101 122.6(16) . . ?
C108 C107 H107 118.7 . . ?
C104 C108 H108 120.2 . . ?
C107 C108 C104 119.7(16) . . ?
C107 C108 H108 120.2 . . ?
C57 C64 C68 119(2) . . ?
C57 C64 C65 117(2) . . ?
C65 C64 C68 123(2) . . ?
C56 C61 C67 119.1(17) . . ?
C66 C61 C67 121.5(18) . . ?
C66 C61 C56 119.4(16) . . ?
C61 C56 H56 118.8 . . ?
C57 C56 C61 122.4(19) . . ?
C57 C56 H56 118.8 . . ?
C64 C57 H57 120.3 . . ?
C56 C57 C64 119(2) . . ?
C56 C57 H57 120.3 . . ?
C61 C66 H66 119.8 . . ?
C61 C66 C65 120.4(19) . . ?
C65 C66 H66 119.8 . . ?
C64 C65 H65 120.4 . . ?
C66 C65 C64 119(2) . . ?
C66 C65 H65 120.4 . . ?
La2 O27 H27A 129.5 . . ?
La2 O27 H27B 116.7 . . ?
H27A O27 H27B 104.4 . . ?

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 O15 C87 La2 -113.5(9) 4_665 . . 4_665 ?
La1 O15 C87 O16 -125.4(10) 4_665 . . . ?
La1 O15 C87 C84 51.5(16) 4_665 . . . ?
La1 O12 C54 O11 -14.3(10) 4_665 . . . ?
La1 O12 C54 C51 163.4(9) 4_665 . . . ?
La1 O11 C54 O12 14.6(11) 4_665 . . . ?
La1 O11 C54 C51 -163.0(9) 4_665 . . . ?
La1 O9 C47 O10 13(2) 3_566 . . . ?
La1 O9 C47 C44 -166.2(8) 3_566 . . . ?
La1 O6 C27 La4 104.9(16) 3_556 . . 1_545 ?
La1 O6 C27 O5 78(2) 3_556 . . . ?
La1 O6 C27 C24 -111.1(17) 3_556 . . . ?
La1 O7 C28 O8 22.5(14) . . . . ?
La1 O7 C28 C29 -151.5(13) . . . . ?
La1 O8 C28 O7 -23.9(15) . . . . ?
La1 O8 C28 C29 150.1(12) . . . . ?
La1 O1 C1 O2 53(2) . . . . ?
La1 O1 C1 C2 -131.9(12) . . . . ?
La1 C28 C29 C34 -87(2) . . . . ?
La1 C28 C29 C30 89(2) . . . . ?
La2 O15 C87 O16 -11.8(11) 4_665 . . . ?
La2 O15 C87 C84 165.1(10) 4_665 . . . ?
La2 O23 C109 La3 101.1(7) 2_556 . . 4_576 ?
La2 O23 C109 O24 96.3(11) 2_556 . . . ?
La2 O23 C109 C104 -86.1(11) 2_556 . . . ?
La2 O16 C87 O15 13.2(12) 4_665 . . . ?
La2 O16 C87 C84 -163.7(9) 4_665 . . . ?
La2 O22 C116 La3 132.0(13) 1_565 . . 3_676 ?
La2 O22 C116 O21 125.0(14) 1_565 . . . ?
La2 O22 C116 C113 -47(2) 1_565 . . . ?
La2 O2 C1 O1 -11(3) . . . . ?
La2 O2 C1 C2 174.7(9) . . . . ?
La2 O7 C28 La1 -138(2) . . . . ?
La2 O7 C28 O8 -115.1(18) . . . . ?
La2 O7 C28 C29 71(3) . . . . ?
La2 C87 C84 C85 136(3) 4_665 . . . ?
La2 C87 C84 C83 -44(4) 4_665 . . . ?
La2 O14 C67 O13 -41(3) . . . . ?
La2 O14 C67 C55 152.7(17) . . . . ?
La2 O14 C67 C61 145.1(19) . . . . ?
La4 O12 C54 La1 104.4(7) 2_545 . . 4_665 ?
La4 O12 C54 O11 90.2(11) 2_545 . . . ?
La4 O12 C54 C51 -92.2(11) 2_545 . . . ?
La4 O9 C47 O10 -137.4(11) . . . . ?
La4 O9 C47 C44 43.0(15) . . . . ?
La4 O6 C27 O5 -27.4(13) 1_545 . . . ?
La4 O6 C27 C24 144.0(12) 1_545 . . . ?
La4 O20 C88 O19 74(2) . . . . ?
La4 O20 C88 C89 -111.0(16) . . . . ?
La4 O5 C27 O6 28.7(14) 1_545 . . . ?
La4 O5 C27 C24 -142.7(11) 1_545 . . . ?
La4 O18 C80 O17 26(2) . . . . ?
La4 O18 C80 C77 -153.1(10) . . . . ?
La4 O4 C20 O3 -2.3(14) 4_566 . . . ?
La4 O4 C20 C17 178.3(12) 4_566 . . . ?
La4 O3 C20 O4 2.6(15) 4_566 . . . ?
La4 O3 C20 C17 -178.0(10) 4_566 . . . ?
La3 O24 C109 O23 5.4(11) 4_576 . . . ?
La3 O24 C109 C104 -172.1(8) 4_576 . . . ?
La3 O23 C109 O24 -4.8(10) 4_576 . . . ?
La3 O23 C109 C104 172.8(9) 4_576 . . . ?
La3 O19 C88 O20 -73.4(18) . . . . ?
La3 O19 C88 C89 112.3(12) . . . . ?
La3 O22 C116 O21 -7.0(18) 3_676 . . . ?
La3 O22 C116 C113 -178.5(13) 3_676 . . . ?
La3 O28 C117 N03T 155.8(15) . . . . ?
La3 O21 C116 O22 6.4(16) 3_676 . . . ?
La3 O21 C116 C113 177.6(14) 3_676 . . . ?
La3 O13 C67 O14 -35(2) 3_666 . . . ?
La3 O13 C67 C55 129(2) 3_666 . . . ?
La3 O13 C67 C61 138.0(19) 3_666 . . . ?
La3 O17 C80 O18 40(6) . . . . ?
La3 O17 C80 C77 -141(4) . . . . ?
O15 C87 C84 C85 23.7(17) . . . . ?
O15 C87 C84 C83 -157.0(12) . . . . ?
O16 C87 C84 C85 -159.4(11) . . . . ?
O16 C87 C84 C83 19.9(17) . . . . ?
O19 C88 C89 C90 -155.6(14) . . . . ?
O19 C88 C89 C94 20(2) . . . . ?
O20 C88 C89 C90 29.4(19) . . . . ?
O20 C88 C89 C94 -154.6(13) . . . . ?
O7 C28 C29 C34 8(2) . . . . ?
O7 C28 C29 C30 -175.6(15) . . . . ?
O8 C28 C29 C34 -165.7(14) . . . . ?
O8 C28 C29 C30 11(2) . . . . ?
O4 C20 C17 C18 9(2) . . . . ?
O4 C20 C17 C16 -170.6(14) . . . . ?
C36 C37 C48 C49 37.7(17) . . . . ?
C36 C37 C48 C53 -148.3(12) . . . . ?
C36 C37 C38 C39 0.8(17) . . . . ?
C36 C35 C40 C39 -0.4(17) . . . . ?
C36 C35 C32 C31 133.0(13) . . . . ?
C36 C35 C32 C33 -48.8(17) . . . . ?
C50 C49 C48 C37 172.8(10) . . . . ?
C50 C49 C48 C53 -1.2(17) . . . . ?
C50 C51 C54 La1 -120(3) . . . 4_665 ?
C50 C51 C54 O12 152.3(11) . . . . ?
C50 C51 C54 O11 -30.2(17) . . . . ?
C50 C51 C52 C53 -2.7(19) . . . . ?
C14 C10 C9 C8 175.9(11) . . . . ?
C14 C10 C11 C12 -177.6(11) . . . . ?
C14 C19 C18 C17 2.2(19) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C102 C103 C104 C109 -172.4(11) . . . . ?
C102 C103 C104 C105 10(3) . . . . ?
C102 C103 C104 C108 0(3) . . . . ?
C102 C101 C106 C105 11(5) . . . . ?
C102 C101 C107 C108 1(4) . . . . ?
C103 C102 C101 C99 172.2(11) . . . . ?
C103 C102 C101 C106 -9(3) . . . . ?
C103 C102 C101 C107 0(3) . . . . ?
C103 C104 C109 O24 -31.0(17) . . . . ?
C103 C104 C109 O23 151.4(11) . . . . ?
C103 C104 C105 C106 -8(5) . . . . ?
C103 C104 C108 C107 1(4) . . . . ?
O3 C20 C17 C18 -170.7(13) . . . . ?
O3 C20 C17 C16 10(2) . . . . ?
C99 C100 C95 C96 0.0(18) . . . . ?
C99 C100 C95 C92 -173.9(11) . . . . ?
C99 C98 C97 C110 175.3(10) . . . . ?
C99 C98 C97 C96 -0.7(17) . . . . ?
C99 C101 C106 C105 -170(3) . . . . ?
C99 C101 C107 C108 -171(2) . . . . ?
C49 C50 C51 C54 -173.7(11) . . . . ?
C49 C50 C51 C52 7.0(17) . . . . ?
C49 C48 C53 C52 5.6(19) . . . . ?
C37 C36 C35 C40 -1.1(17) . . . . ?
C37 C36 C35 C32 -178.7(11) . . . . ?
C37 C48 C53 C52 -168.5(12) . . . . ?
C37 C38 C39 C41 177.1(10) . . . . ?
C37 C38 C39 C40 -2.4(17) . . . . ?
C100 C99 C98 C97 1.8(17) . . . . ?
C100 C99 C101 C102 34.7(16) . . . . ?
C100 C99 C101 C106 -144(3) . . . . ?
C100 C99 C101 C107 -153(3) . . . . ?
C100 C95 C96 C97 1.0(18) . . . . ?
C100 C95 C92 C91 -47.0(18) . . . . ?
C100 C95 C92 C93 138.8(13) . . . . ?
C48 C37 C38 C39 -177.9(10) . . . . ?
C87 C84 C85 C86 -177.0(11) . . . . ?
C87 C84 C83 C82 175.9(13) . . . . ?
C38 C37 C48 C49 -143.6(11) . . . . ?
C38 C37 C48 C53 30.4(16) . . . . ?
C98 C99 C100 C95 -1.4(17) . . . . ?
C98 C99 C101 C102 -145.6(11) . . . . ?
C98 C99 C101 C106 36(3) . . . . ?
C98 C99 C101 C107 26(3) . . . . ?
C10 C14 C19 C18 169.4(11) . . . . ?
C10 C14 C15 C16 -170.3(13) . . . . ?
C10 C11 C12 C13 -0.9(18) . . . . ?
C10 C11 C12 C21 -179.2(11) . . . . ?
C41 C46 C45 C44 0(2) . . . . ?
C95 C96 C97 C98 -0.7(17) . . . . ?
C95 C96 C97 C110 -176.8(11) . . . . ?
C95 C92 C91 C90 -178.1(12) . . . . ?
C95 C92 C93 C94 173.3(13) . . . . ?
C35 C36 C37 C48 179.6(11) . . . . ?
C35 C36 C37 C38 0.9(16) . . . . ?
C35 C40 C39 C38 2.1(17) . . . . ?
C35 C40 C39 C41 -177.4(10) . . . . ?
C35 C32 C31 C30 174.2(12) . . . . ?
C35 C32 C33 C34 -174.7(12) . . . . ?
C86 C81 C72 C73 42.6(19) . . . . ?
C86 C81 C72 C71 -131.9(14) . . . . ?
C86 C81 C82 C83 2(2) . . . . ?
C40 C35 C32 C31 -44.6(17) . . . . ?
C40 C35 C32 C33 133.6(13) . . . . ?
C51 C50 C49 C48 -5.2(17) . . . . ?
C51 C52 C53 C48 -4(2) . . . . ?
C101 C102 C103 C104 -0.9(18) . . . . ?
C101 C99 C100 C95 178.4(11) . . . . ?
C101 C99 C98 C97 -178.0(10) . . . . ?
C101 C106 C105 C104 -3(5) . . . . ?
C101 C107 C108 C104 -2(5) . . . . ?
C84 C83 C82 C81 2(2) . . . . ?
C85 C86 C81 C72 174.0(12) . . . . ?
C85 C86 C81 C82 -3(2) . . . . ?
C85 C84 C83 C82 -5(2) . . . . ?
C39 C41 C46 C45 -176.5(12) . . . . ?
C39 C41 C42 C43 177.0(12) . . . . ?
C8 C5 C6 C7 -172.1(12) . . . . ?
C8 C5 C4 C3 172.4(12) . . . . ?
C8 C13 C12 C11 2.8(19) . . . . ?
C8 C13 C12 C21 -179.0(11) . . . . ?
C109 C104 C105 C106 174(3) . . . . ?
C109 C104 C108 C107 174(2) . . . . ?
C110 C115 C114 C113 -1(2) . . . . ?
C110 C111 C112 C113 -2(2) . . . . ?
C5 C8 C9 C10 -169.3(11) . . . . ?
C5 C8 C13 C12 168.7(12) . . . . ?
C5 C6 C7 C2 -1(2) . . . . ?
C9 C10 C11 C12 0.8(18) . . . . ?
C9 C8 C5 C6 142.7(12) . . . . ?
C9 C8 C5 C4 -32.4(17) . . . . ?
C9 C8 C13 C12 -4.4(18) . . . . ?
O14 C67 C61 C56 18(4) . . . . ?
O14 C67 C61 C66 -160(3) . . . . ?
C81 C86 C85 C84 0.2(19) . . . . ?
C81 C72 C71 C70 174.6(12) . . . . ?
C73 C72 C71 C70 0(2) . . . . ?
C73 C68 C58 C59 -1(3) . . . . ?
C73 C68 C58 C63 -178.8(19) . . . . ?
C73 C68 C64 C57 168(2) . . . . ?
C73 C68 C64 C65 -27(5) . . . . ?
C96 C95 C92 C91 139.0(13) . . . . ?
C96 C95 C92 C93 -35.2(17) . . . . ?
C19 C14 C10 C9 -129.7(12) . . . . ?
C19 C14 C10 C11 48.8(16) . . . . ?
C19 C14 C15 C16 5(2) . . . . ?
C19 C18 C17 C20 -176.4(12) . . . . ?
C19 C18 C17 C16 3(2) . . . . ?
C97 C110 C115 C114 -169.3(12) . . . . ?
C97 C110 C111 C112 170.7(12) . . . . ?
C11 C10 C9 C8 -2.6(18) . . . . ?
C11 C12 C21 C26 -52.9(16) . . . . ?
C11 C12 C21 C22 132.0(14) . . . . ?
C105 C104 C109 O24 147(3) . . . . ?
C105 C104 C109 O23 -31(3) . . . . ?
C32 C35 C40 C39 177.3(10) . . . . ?
C32 C31 C30 C29 2(2) . . . . ?
C92 C95 C96 C97 175.2(11) . . . . ?
C92 C91 C90 C89 5(2) . . . . ?
C92 C93 C94 C89 5(2) . . . . ?
C18 C17 C16 C15 -4(2) . . . . ?
C72 C81 C82 C83 -175.2(13) . . . . ?
C72 C73 C68 C69 -2(2) . . . . ?
C72 C73 C68 C58 -179(2) . . . . ?
C72 C73 C68 C64 179(2) . . . . ?
C72 C71 C70 C69 0.5(19) . . . . ?
C72 C71 C70 C74 -174.3(12) . . . . ?
C44 C43 C42 C41 -1(2) . . . . ?
C54 C51 C52 C53 178.0(12) . . . . ?
C15 C14 C10 C9 45.7(17) . . . . ?
C15 C14 C10 C11 -135.9(13) . . . . ?
C15 C14 C19 C18 -6.2(18) . . . . ?
O13 C67 C61 C56 -156(3) . . . . ?
O13 C67 C61 C66 26(4) . . . . ?
C13 C8 C5 C6 -30.3(18) . . . . ?
C13 C8 C5 C4 154.6(12) . . . . ?
C13 C8 C9 C10 4.3(18) . . . . ?
C13 C12 C21 C26 129.0(14) . . . . ?
C13 C12 C21 C22 -46.2(19) . . . . ?
C52 C51 C54 La1 59(4) . . . 4_665 ?
C52 C51 C54 O12 -28.5(16) . . . . ?
C52 C51 C54 O11 149.1(12) . . . . ?
C88 C89 C90 C91 175.8(13) . . . . ?
C88 C89 C94 C93 179.3(13) . . . . ?
C69 C70 C74 C75 -28.4(18) . . . . ?
C69 C70 C74 C79 151.9(13) . . . . ?
C69 C68 C58 C59 -178.1(19) . . . . ?
C69 C68 C58 C63 4(3) . . . . ?
C69 C68 C64 C57 -11(4) . . . . ?
C69 C68 C64 C65 154(3) . . . . ?
C115 C110 C97 C98 -33.0(17) . . . . ?
C115 C110 C97 C96 143.0(12) . . . . ?
C115 C110 C111 C112 -5(2) . . . . ?
C71 C70 C74 C75 146.3(13) . . . . ?
C71 C70 C74 C79 -33.5(18) . . . . ?
C91 C92 C93 C94 -1(2) . . . . ?
C12 C21 C26 C25 -172.4(12) . . . . ?
C12 C21 C22 C23 177.0(14) . . . . ?
C24 C23 C22 C21 -4(3) . . . . ?
C6 C5 C4 C3 -3.0(19) . . . . ?
C6 C7 C2 C3 -1(2) . . . . ?
C6 C7 C2 C1 -177.9(13) . . . . ?
C70 C69 C68 C73 3(2) . . . . ?
C70 C69 C68 C58 180(2) . . . . ?
C70 C69 C68 C64 -178(2) . . . . ?
C70 C74 C79 C78 178.5(12) . . . . ?
C3 C2 C1 O2 -178.9(13) . . . . ?
C3 C2 C1 O1 6(2) . . . . ?
C47 C44 C43 C42 -177.5(12) . . . . ?
C47 C44 C45 C46 178.0(12) . . . . ?
C23 C24 C27 La4 57(2) . . . 1_545 ?
C23 C24 C27 O6 -33(2) . . . . ?
C23 C24 C27 O5 138.6(14) . . . . ?
C23 C24 C25 C26 2(2) . . . . ?
C7 C2 C1 O2 -2(2) . . . . ?
C7 C2 C1 O1 -177.6(13) . . . . ?
C83 C84 C85 C86 3.7(18) . . . . ?
C75 C76 C77 C78 3(2) . . . . ?
C75 C76 C77 C80 -177.4(14) . . . . ?
C75 C74 C79 C78 -1.2(19) . . . . ?
C82 C81 C72 C73 -140.4(14) . . . . ?
C82 C81 C72 C71 45.1(19) . . . . ?
C31 C32 C33 C34 4(2) . . . . ?
C43 C44 C47 O9 27.9(18) . . . . ?
C43 C44 C47 O10 -151.7(12) . . . . ?
C43 C44 C45 C46 -1(2) . . . . ?
C76 C75 C74 C70 -178.9(12) . . . . ?
C76 C75 C74 C79 1(2) . . . . ?
C76 C77 C80 O18 -13(2) . . . . ?
C76 C77 C80 O17 167.8(15) . . . . ?
C93 C92 C91 C90 -4(2) . . . . ?
C74 C75 C76 C77 -2(2) . . . . ?
C74 C79 C78 C77 3(2) . . . . ?
C21 C26 C25 C24 -5(2) . . . . ?
C46 C41 C39 C38 26.0(17) . . . . ?
C46 C41 C39 C40 -154.5(11) . . . . ?
C46 C41 C42 C43 -0.4(18) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C4 C5 C6 C7 3.3(18) . . . . ?
C4 C3 C2 C7 2(2) . . . . ?
C4 C3 C2 C1 178.4(13) . . . . ?
C34 C29 C30 C31 0(2) . . . . ?
C28 C29 C30 C31 -176.2(13) . . . . ?
C29 C34 C33 C32 -1(2) . . . . ?
C79 C78 C77 C76 -4(2) . . . . ?
C79 C78 C77 C80 177.0(13) . . . . ?
C68 C73 C72 C81 -173.7(12) . . . . ?
C68 C73 C72 C71 1(2) . . . . ?
C68 C69 C70 C71 -2(2) . . . . ?
C68 C69 C70 C74 172.8(12) . . . . ?
C68 C58 C63 C62 178(3) . . . . ?
C68 C64 C57 C56 176(3) . . . . ?
C68 C64 C65 C66 177(3) . . . . ?
C20 C17 C16 C15 175.3(13) . . . . ?
C27 C24 C23 C22 -171.1(14) . . . . ?
C27 C24 C25 C26 175.7(13) . . . . ?
C78 C77 C80 O18 166.2(14) . . . . ?
C78 C77 C80 O17 -13(2) . . . . ?
C114 C113 C116 O22 -26(2) . . . . ?
C114 C113 C116 O21 162.6(16) . . . . ?
C114 C113 C112 C111 7(2) . . . . ?
C26 C21 C22 C23 2(2) . . . . ?
C42 C41 C39 C38 -151.2(12) . . . . ?
C42 C41 C39 C40 28.3(17) . . . . ?
C42 C41 C46 C45 0.9(18) . . . . ?
C45 C44 C47 O9 -151.2(12) . . . . ?
C45 C44 C47 O10 29.2(18) . . . . ?
C45 C44 C43 C42 2(2) . . . . ?
C111 C110 C97 C98 150.8(12) . . . . ?
C111 C110 C97 C96 -33.2(16) . . . . ?
C111 C110 C115 C114 7(2) . . . . ?
C33 C32 C31 C30 -4(2) . . . . ?
C33 C34 C29 C28 175.6(13) . . . . ?
C33 C34 C29 C30 -1(2) . . . . ?
C55 C60 C59 C58 0.0 . . . . ?
C60 C55 C62 C63 0.0 . . . . ?
C60 C55 C67 O14 -177.8(19) . . . . ?
C60 C55 C67 O13 16(3) . . . . ?
C60 C59 C58 C68 -178(3) . . . . ?
C60 C59 C58 C63 0.0 . . . . ?
C59 C58 C63 C62 0.0 . . . . ?
C58 C63 C62 C55 0.0 . . . . ?
C62 C55 C60 C59 0.0 . . . . ?
C62 C55 C67 O14 -7(3) . . . . ?
C62 C55 C67 O13 -173(2) . . . . ?
C25 C24 C23 C22 2(2) . . . . ?
C25 C24 C27 La4 -116.0(18) . . . 1_545 ?
C25 C24 C27 O6 153.8(13) . . . . ?
C25 C24 C27 O5 -34.9(19) . . . . ?
C90 C89 C94 C93 -5(2) . . . . ?
C94 C89 C90 C91 0(2) . . . . ?
C22 C21 C26 C25 3(2) . . . . ?
C116 C113 C114 C115 172.2(14) . . . . ?
C116 C113 C112 C111 -170.9(14) . . . . ?
C112 C113 C114 C115 -6(2) . . . . ?
C112 C113 C116 O22 152.2(15) . . . . ?
C112 C113 C116 O21 -19(2) . . . . ?
C67 C55 C60 C59 171(3) . . . . ?
C67 C55 C62 C63 -171(3) . . . . ?
C67 C61 C56 C57 179(3) . . . . ?
C67 C61 C66 C65 174(3) . . . . ?
C119 N03T C117 O28 -180(2) . . . . ?
C118 N03T C117 O28 -8(3) . . . . ?
O26 C120 N4 C122 180.0 . . . . ?
O26 C120 N4 C121 0.1 . . . . ?
N4 C120 O26 La2 164.2(17) . . . . ?
C108 C104 C109 O24 156(2) . . . . ?
C108 C104 C109 O23 -21(3) . . . . ?
C61 C56 C57 C64 0(4) . . . . ?
C61 C66 C65 C64 14(5) . . . . ?
C56 C61 C66 C65 -4(5) . . . . ?
C57 C64 C65 C66 -17(5) . . . . ?
C66 C61 C56 C57 -3(4) . . . . ?
C65 C64 C57 C56 10(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 142 electrons were 
found in a volume of 1044Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
[+ solvents]0.6[H2O] per formula unit 
which account for 96 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.133 0.035 0.742 41.5 9.3 '4 ?'
2 -0.121 0.364 0.930 40.0 1.3 '4 ?'
3 0.000 0.500 0.500 358.4 50.6 '4.8 water'
4 0.121 0.636 0.070 40.0 1.6 '4 ?'
5 -0.133 0.965 0.258 41.5 8.4 '5.6 water'
6 0.500 0.000 0.000 358.4 50.6 '4.8 water'
7 0.379 0.136 0.430 40.0 1.3 '4 ?'
8 0.367 0.535 0.758 41.5 10.3 '4 ?'
9 0.621 0.864 0.570 40.0 1.6 '4 ?'
10 0.633 0.465 0.242 41.5 8.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.082
_oxdiff_exptl_absorpt_empirical_full_min 0.545
_vrf_PLAT097_sx1075              
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       7.25 eA-3  
RESPONSE: 
Despite the usage of the crystal faces empirical
method to account with the X-ray absorption, large amounts of residual 
electron densty were observed close to the metal atoms 
;
_vrf_PLAT220_sx1075              
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.3 Ratio 
RESPONSE: coordinated DMF molecules had larger Ueq values than the rest of 
the framework
;
_vrf_PLAT420_sx1075              
;
PROBLEM: D-H Bond Without Acceptor  O25      --H25B     .     Please Check 
RESPONSE: No sensible residual electron density were found close to the 
water molecule
;
_vrf_PLAT971_sx1075              
;
PROBLEM: Check Calcd Resid. Dens.  0.80Ang From La3             9.03 eA-3  
RESPONSE:  Despite the usage of the crystal faces empirical
method to account with the X-ray absorption, large amounts of residual 
electron densty were observed close to the metal atoms 
;
_vrf_PLAT972_sx1075              
;
PROBLEM: Check Calcd Resid. Dens.  0.82Ang From La1            -3.04 eA-3  
RESPONSE: 
Despite the usage of the crystal faces empirical
method to account with the X-ray absorption, large amounts of residual 
electron densty were observed close to the metal atoms
;
####################################################################### 
# 
# 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_sx975
_database_code_depnum_ccdc_archive 'CCDC 2384455'
loop_
_audit_author_name
_audit_author_address
'Inigo J Vitorica Yrezabal'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2024-09-16 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-05-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28.5 H19 Ce N0.5 O6.75'
_chemical_formula_sum            'C28.50 H19 Ce N0.50 O6.75'
_chemical_formula_weight         616.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O Ce'
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'
Ce Ce -0.2486 2.6331 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.3286(3)
_cell_length_b                   20.5857(4)
_cell_length_c                   32.2184(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.4230(10)
_cell_angle_gamma                90
_cell_volume                     10136.2(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    16446
_cell_measurement_temperature    119.4(9)
_cell_measurement_theta_max      19.7890
_cell_measurement_theta_min      3.0320
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.745
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             4888
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1634
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            221389
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        20.812
_diffrn_reflns_theta_max         20.812
_diffrn_reflns_theta_min         2.843
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.4(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00 -11.00   1.00   11.50    --  -14.81 134.00  53.13   67
  2  ω    -45.00  42.00   1.00   11.50    --  -14.81  77.00-150.00   87
  3  ω    -14.00  42.00   1.00   11.50    --   15.83  77.00  60.00   56
  4  ω    -57.00  41.00   1.00   11.50    --   15.83 -38.00 150.00   98
  5  ω    -53.00  37.00   1.00   11.50    --   15.83 -57.00 -30.00   90
  6  ω     -6.00  85.00   1.00   11.50    --   15.83  57.00 120.00   91
  7  ω     -6.00  85.00   1.00   11.50    --   15.83  57.00 -30.00   91
  8  ω     -6.00  85.00   1.00   11.50    --   15.83  57.00-120.00   91
  9  ω    -42.00  46.00   1.00   11.50    --   15.83 -77.00  90.00   88
 10  ω     11.00  79.00   1.00   11.50    --   15.83-134.00 -57.01   68
 11  ω    -87.00  11.00   1.00   11.50    --  -14.81 -38.00  30.00   98
 12  ω    -79.00 -12.00   1.00   11.50    --  -14.81 136.00 148.96   67
 13  ω    -15.00  58.00   1.00   11.50    --   15.83 -99.00   0.00   73
 14  ω      2.00  71.00   1.00   11.50    --   15.83-121.00  79.78   69
 15  ω    -57.00  89.00   1.00   11.50    --   15.83   0.00-180.00  146
 16  ω      8.00  75.00   1.00   11.50    --   15.83-128.00  26.37   67
 17  ω    -57.00  89.00   1.00   11.50    --   15.83   0.00-120.00  146
 18  ω    -57.00  73.00   1.00   11.50    --   15.83   0.00 -90.00  130
 19  ω    -57.00  89.00   1.00   11.50    --   15.83   0.00-150.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0157567000
_diffrn_orient_matrix_UB_12      0.0289965000
_diffrn_orient_matrix_UB_13      -0.0098084000
_diffrn_orient_matrix_UB_21      0.0430386000
_diffrn_orient_matrix_UB_22      0.0129198000
_diffrn_orient_matrix_UB_23      0.0016228000
_diffrn_orient_matrix_UB_31      0.0073610000
_diffrn_orient_matrix_UB_32      -0.0133669000
_diffrn_orient_matrix_UB_33      -0.0197208000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7452
_reflns_number_total             10599
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 41.109a (release 07-05-2021))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.174
_refine_diff_density_min         -2.251
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1321
_refine_ls_number_reflns         10599
_refine_ls_number_restraints     1235
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0795
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1180P)²+220.5871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2288
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Ce3-O27 \\sim Ce3-O28
 with sigma of 0.02
 O27-C110 \\sim O28-C113
 with sigma of 0.02
 C110-N041 \\sim C113-N0
 with sigma of 0.02
 N041-C112 \\sim N0-C115
 with sigma of 0.02
 N041-C111 \\sim N0-C114
 with sigma of 0.02
 Ce3-C110 \\sim Ce3-C113
 with sigma of 0.04
 O27-N041 \\sim O28-N0
 with sigma of 0.04
 C110-C112 \\sim C113-C115
 with sigma of 0.04
 C110-C111 \\sim C113-C114
 with sigma of 0.04
 C112-C111 \\sim C115-C114
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
O27 \\sim C110 \\sim N041 \\sim C112 \\sim C111 \\sim O28 \\sim C113 \\sim N0
\\sim C115 \\sim C114: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C115 \\sim N0 \\sim C114: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O27, C110, N041, C112, C111
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O28, C113, N0, C115, C114
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O28)=Sof(C113)=Sof(H113)=Sof(N0)=Sof(C115)=Sof(H11G)=Sof(H11H)=Sof(H11I)=
 Sof(C114)=Sof(H11J)=Sof(H11K)=Sof(H11L)=1-FVAR(1)
 Sof(O27)=Sof(C110)=Sof(H110)=Sof(N041)=Sof(C112)=Sof(H11A)=Sof(H11B)=
 Sof(H11C)=Sof(C111)=Sof(H11D)=Sof(H11E)=Sof(H11F)=FVAR(1)
5.a Rotating group:
 O25(H25A,H25B)
5.b Me refined with riding coordinates:
 C109(H10A,H10B,H10C), C108(H10D,H10E,H10F), C112(H11A,H11B,H11C), C111(H11D,
 H11E,H11F), C115(H11G,H11H,H11I), C114(H11J,H11K,H11L)
5.c Aromatic/amide H refined with riding coordinates:
 C49(H49), C40(H40), C38(H38), C13(H13), C36(H36), C50(H50), C01B(H01B),
 C9(H9), C22(H22), C102(H102), C101(H101), C30(H30), C52(H52), C79(H79),
 C23(H23), C25(H25), C91(H91), C11(H11), C6(H6), C78(H78), C89(H89), C59(H59),
 C98(H98), C26(H26), C76(H76), C53(H53), C87(H87), C83(H83), C19(H19), C84(H84),
  C104(H104), C33(H33), C86(H86), C60(H60), C66(H66), C105(H105), C3(H3),
 C57(H57), C97(H97), C64(H64), C7(H7), C62(H62), C95(H95), C31(H31), C42(H42),
 C56(H56), C43(H43), C34(H34), C18(H18), C4(H4), C16(H16), C45(H45), C46(H46),
 C15(H15), C75(H75), C72(H72), C107(H107), C68(H68), C94(H94), C71(H71),
 C69(H69), C110(H110), C113(H113)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ce4 Ce 0.69583(6) 0.79504(5) 0.19221(3) 0.0281(3) Uani 1 1 d . . . . .
Ce3 Ce 0.42034(6) 0.80759(5) 0.66329(3) 0.0297(3) Uani 1 1 d D . . . .
Ce2 Ce 0.05232(6) 0.31445(5) 0.33477(3) 0.0305(3) Uani 1 1 d . . . . .
Ce1 Ce 0.31502(6) 0.18217(5) 0.31867(3) 0.0369(3) Uani 1 1 d . . . . .
O5 O -0.0403(7) 0.2522(5) 0.7922(3) 0.034(3) Uani 1 1 d . . . . .
O15 O 0.5475(6) 0.7539(5) 0.2158(3) 0.026(2) Uani 1 1 d . . . . .
O22 O 0.8305(6) 0.7379(5) 0.2252(3) 0.027(2) Uani 1 1 d . . . . .
O21 O 0.9053(6) 0.6472(5) 0.2322(3) 0.030(2) Uani 1 1 d . . . . .
O13 O -0.0799(7) 0.3836(5) 0.3156(3) 0.033(2) Uani 1 1 d . . . . .
O25 O 0.7665(7) 0.8908(5) 0.2312(3) 0.035(3) Uani 1 1 d . . . . .
H25A H 0.727491 0.920958 0.233734 0.052 Uiso 1 1 d R U . . .
H25B H 0.804642 0.908591 0.216063 0.052 Uiso 1 1 d R U . . .
O16 O 0.6338(7) 0.8034(5) 0.2635(3) 0.028(2) Uani 1 1 d . . . . .
O6 O -0.1304(7) 0.3021(5) 0.7469(3) 0.029(2) Uani 1 1 d . . . . .
O1 O 0.1979(8) 0.1465(6) 0.3588(3) 0.043(3) Uani 1 1 d . . . . .
O4 O 0.5426(7) -0.1184(5) 0.6788(3) 0.038(3) Uani 1 1 d . . . . .
O18 O 0.3078(9) 0.7299(6) 0.6360(3) 0.053(3) Uani 1 1 d . . . . .
O11 O 0.4047(8) 0.2223(6) -0.1301(3) 0.045(3) Uani 1 1 d . . . . .
O17 O 0.2599(8) 0.6300(6) 0.6392(3) 0.051(3) Uani 1 1 d . . . . .
O9 O 0.6844(7) 0.6770(5) 0.1828(3) 0.041(3) Uani 1 1 d . . . . .
O12 O 0.4988(8) 0.1600(6) -0.0927(3) 0.042(3) Uani 1 1 d . . . . .
O2 O 0.0860(8) 0.2172(6) 0.3664(3) 0.045(3) Uani 1 1 d . . . . .
O7 O 0.1540(8) 0.2693(6) 0.2781(3) 0.050(3) Uani 1 1 d . . . . .
O10 O 0.7882(8) 0.6273(6) 0.1492(4) 0.050(3) Uani 1 1 d . . . . .
O26 O 0.2369(8) 0.1041(6) 0.2706(3) 0.050(3) Uani 1 1 d . . . . .
O8 O 0.0900(8) 0.3652(6) 0.2711(3) 0.050(3) Uani 1 1 d . . . . .
O20 O 0.1885(7) 0.3515(6) 0.3641(4) 0.046(3) Uani 1 1 d . . . . .
O14 O -0.1238(8) 0.4620(5) 0.2702(4) 0.047(3) Uani 1 1 d . . . . .
O3 O 0.6472(8) -0.0602(5) 0.6534(4) 0.048(3) Uani 1 1 d . . . . .
C80 C 0.8492(9) 0.6844(7) 0.2444(4) 0.022(3) Uani 1 1 d . . . . .
O19 O 0.2904(8) 0.2882(6) 0.3394(4) 0.056(3) Uani 1 1 d . . . . .
O23 O 0.5053(10) 0.7479(7) 0.6192(4) 0.068(4) Uani 1 1 d . . . . .
O24 O 0.6180(10) 0.8070(7) 0.6092(4) 0.076(4) Uani 1 1 d . . . . .
C49 C 0.4548(10) 0.7445(7) 0.3530(4) 0.026(3) Uani 1 1 d . . . . .
H49 H 0.447741 0.767191 0.378145 0.031 Uiso 1 1 calc R U . . .
C40 C 0.2167(9) 0.6126(7) 0.4208(4) 0.022(3) Uani 1 1 d . . . . .
H40 H 0.173773 0.595509 0.437541 0.026 Uiso 1 1 calc R U . . .
C38 C 0.3490(10) 0.6697(7) 0.4153(4) 0.026(3) Uani 1 1 d . . . . .
H38 H 0.397765 0.692615 0.428135 0.032 Uiso 1 1 calc R U . . .
C00Z C 0.5690(10) 0.7681(7) 0.2545(4) 0.025(3) Uani 1 1 d . . . . .
O27 O 0.4217(10) 0.8686(7) 0.5952(4) 0.036(4) Uiso 0.766(13) 1 d D U P A 1
C39 C 0.2862(10) 0.6461(7) 0.4401(4) 0.025(3) Uani 1 1 d . . . . .
C24 C -0.0190(9) 0.2352(7) 0.7198(4) 0.022(3) Uani 1 1 d . . . . .
C13 C 0.1399(10) 0.1773(7) 0.5864(4) 0.025(3) Uani 1 1 d . . . . .
H13 H 0.089193 0.199612 0.575146 0.030 Uiso 1 1 calc R U . . .
C32 C 0.1316(10) 0.5626(7) 0.3580(5) 0.026(3) Uani 1 1 d . . . . .
C36 C 0.2702(10) 0.6286(7) 0.3543(4) 0.022(3) Uani 1 1 d . . . . .
H36 H 0.263308 0.623843 0.324897 0.027 Uiso 1 1 calc R U . . .
C1 C 0.1487(11) 0.1804(8) 0.3809(5) 0.035(3) Uani 1 1 d . . . . .
C50 C 0.5090(10) 0.7703(7) 0.3243(4) 0.023(3) Uani 1 1 d . . . . .
H50 H 0.539611 0.809699 0.330333 0.028 Uiso 1 1 calc R U . . .
C21 C 0.0867(9) 0.1889(7) 0.6589(4) 0.022(3) Uani 1 1 d . . . . .
C47 C 0.2930(13) 0.6748(9) 0.6189(5) 0.046(4) Uani 1 1 d . . . . .
C51 C 0.5185(10) 0.7383(7) 0.2866(4) 0.026(3) Uani 1 1 d . . . . .
C01B C 0.4539(10) 0.4103(8) 0.0602(5) 0.029(3) Uani 1 1 d . . . . .
H01B H 0.493161 0.421651 0.040025 0.035 Uiso 1 1 calc R U . . .
C27 C -0.0666(11) 0.2657(7) 0.7533(5) 0.029(3) Uani 1 1 d . . . . .
C77 C 0.8026(10) 0.6675(8) 0.2812(5) 0.029(3) Uani 1 1 d . . . . .
C9 C 0.2744(10) 0.1250(7) 0.5766(4) 0.025(3) Uani 1 1 d . . . . .
H9 H 0.316751 0.111557 0.558373 0.030 Uiso 1 1 calc R U . . .
C14 C 0.3683(10) 0.0748(7) 0.6349(5) 0.027(3) Uani 1 1 d . . . . .
C22 C 0.0379(9) 0.2443(7) 0.6521(5) 0.024(3) Uani 1 1 d . . . . .
H22 H 0.039767 0.267034 0.626521 0.029 Uiso 1 1 calc R U . . .
C48 C 0.4110(10) 0.6861(7) 0.3453(4) 0.025(3) Uani 1 1 d . . . . .
C102 C 0.2319(9) 0.2849(8) 0.2013(4) 0.028(3) Uani 1 1 d . . . . .
H102 H 0.232483 0.241897 0.212049 0.034 Uiso 1 1 calc R U . . .
C101 C 0.2763(10) 0.2989(8) 0.1666(4) 0.028(3) Uani 1 1 d . . . . .
H101 H 0.306556 0.265301 0.153434 0.033 Uiso 1 1 calc R U . . .
C90 C 0.3351(10) 0.3788(7) 0.1182(4) 0.026(3) Uani 1 1 d . . . . .
C12 C 0.1521(10) 0.1670(7) 0.6301(4) 0.023(3) Uani 1 1 d . . . . .
C30 C 0.0246(10) 0.4773(7) 0.3606(5) 0.030(3) Uani 1 1 d . . . . .
H30 H -0.001891 0.445045 0.376580 0.036 Uiso 1 1 calc R U . . .
C52 C 0.4769(10) 0.6793(7) 0.2796(5) 0.027(3) Uani 1 1 d . . . . .
H52 H 0.484323 0.656839 0.254371 0.032 Uiso 1 1 calc R U . . .
C5 C 0.1859(10) 0.1613(8) 0.5137(5) 0.029(3) Uani 1 1 d . . . . .
C63 C 0.6493(10) 0.6051(8) 0.3782(5) 0.030(3) Uani 1 1 d . . . . .
C41 C 0.2947(9) 0.6530(7) 0.4859(4) 0.021(3) Uani 1 1 d . . . . .
C106 C 0.1407(12) 0.3215(10) 0.2588(5) 0.043(3) Uani 1 1 d . . . . .
C79 C 0.7162(10) 0.6930(8) 0.3375(5) 0.031(3) Uani 1 1 d . . . . .
H79 H 0.690790 0.724624 0.354353 0.037 Uiso 1 1 calc R U . . .
C88 C 0.4526(10) 0.4484(7) 0.0965(4) 0.026(3) Uani 1 1 d . . . . .
C8 C 0.1998(10) 0.1555(8) 0.5602(5) 0.031(3) Uani 1 1 d . . . . .
C20 C 0.5684(12) -0.0656(8) 0.6631(6) 0.044(4) Uani 1 1 d . . . . .
C23 C -0.0144(10) 0.2676(7) 0.6823(4) 0.026(3) Uani 1 1 d . . . . .
H23 H -0.047397 0.306205 0.677099 0.031 Uiso 1 1 calc R U . . .
C25 C 0.0285(10) 0.1781(7) 0.7264(5) 0.030(4) Uani 1 1 d . . . . .
H25 H 0.026836 0.155626 0.752033 0.036 Uiso 1 1 calc R U . . .
C91 C 0.3415(10) 0.3412(8) 0.0816(4) 0.030(3) Uani 1 1 d . . . . .
H91 H 0.304773 0.304348 0.076874 0.036 Uiso 1 1 calc R U . . .
C100 C 0.2769(10) 0.3620(8) 0.1507(4) 0.028(3) Uani 1 1 d . . . . .
C11 C 0.2282(10) 0.1362(7) 0.6453(5) 0.024(3) Uani 1 1 d . . . . .
H11 H 0.238497 0.130566 0.674562 0.029 Uiso 1 1 calc R U . . .
C6 C 0.1509(10) 0.2172(8) 0.4954(5) 0.031(3) Uani 1 1 d . . . . .
H6 H 0.135460 0.252487 0.512443 0.038 Uiso 1 1 calc R U . . .
C58 C 0.4622(11) 0.4859(8) 0.3867(5) 0.035(3) Uani 1 1 d . . . . .
C44 C 0.2987(11) 0.6675(8) 0.5732(5) 0.033(4) Uani 1 1 d . . . . .
C28 C -0.0742(11) 0.4413(8) 0.3011(5) 0.035(3) Uani 1 1 d . . . . .
C78 C 0.7620(10) 0.7118(8) 0.3049(4) 0.028(3) Uani 1 1 d . . . . .
H78 H 0.765866 0.756684 0.298456 0.034 Uiso 1 1 calc R U . . .
C35 C 0.2063(10) 0.6024(7) 0.3782(4) 0.025(3) Uani 1 1 d . . . . .
C99 C 0.4379(11) 0.2050(8) -0.0950(5) 0.035(3) Uani 1 1 d . . . . .
C92 C 0.4000(10) 0.3571(8) 0.0530(5) 0.032(3) Uani 1 1 d . . . . .
C2 C 0.1641(11) 0.1728(8) 0.4279(5) 0.033(3) Uani 1 1 d . . . . .
C89 C 0.3896(10) 0.4316(8) 0.1234(5) 0.029(3) Uani 1 1 d . . . . .
H89 H 0.383822 0.458547 0.146924 0.035 Uiso 1 1 calc R U . . .
C59 C 0.3790(11) 0.4904(9) 0.4007(5) 0.040(4) Uani 1 1 d . . . . .
H59 H 0.365302 0.526505 0.417420 0.047 Uiso 1 1 calc R U . . .
C103 C 0.1865(10) 0.3335(8) 0.2204(5) 0.032(3) Uani 1 1 d . . . . .
C37 C 0.3433(10) 0.6611(7) 0.3718(4) 0.024(3) Uani 1 1 d . . . . .
C98 C 0.4127(12) 0.2500(9) 0.0166(5) 0.044(4) Uani 1 1 d . . . . .
H98 H 0.410538 0.229277 0.042888 0.053 Uiso 1 1 calc R U . . .
C26 C 0.0780(10) 0.1540(8) 0.6960(4) 0.026(3) Uani 1 1 d . . . . .
H26 H 0.106716 0.113307 0.700153 0.032 Uiso 1 1 calc R U . . .
C76 C 0.7984(12) 0.6012(8) 0.2912(5) 0.039(4) Uani 1 1 d . . . . .
H76 H 0.828394 0.570458 0.275528 0.047 Uiso 1 1 calc R U . . .
C96 C 0.4204(10) 0.2432(9) -0.0571(5) 0.034(3) Uani 1 1 d . . . . .
C53 C 0.4254(10) 0.6523(8) 0.3080(4) 0.030(3) Uani 1 1 d . . . . .
H53 H 0.399238 0.610988 0.302636 0.036 Uiso 1 1 calc R U . . .
C85 C 0.5175(10) 0.4989(7) 0.1086(4) 0.028(3) Uani 1 1 d . . . . .
C87 C 0.6656(11) 0.5377(8) 0.1157(5) 0.034(3) Uani 1 1 d . . . . .
H87 H 0.724579 0.532923 0.109058 0.041 Uiso 1 1 calc R U . . .
C83 C 0.5577(11) 0.5927(8) 0.1500(5) 0.035(3) Uani 1 1 d . . . . .
H83 H 0.541242 0.626392 0.167938 0.042 Uiso 1 1 calc R U . . .
C19 C 0.3654(12) 0.0351(9) 0.6677(5) 0.048(5) Uani 1 1 d . . . . .
H19 H 0.317234 0.037873 0.684487 0.057 Uiso 1 1 calc R U . . .
C84 C 0.4959(11) 0.5523(8) 0.1336(5) 0.032(3) Uani 1 1 d . . . . .
H84 H 0.436501 0.559530 0.138847 0.038 Uiso 1 1 calc R U . . .
C104 C 0.1825(11) 0.3964(8) 0.2026(5) 0.034(3) Uani 1 1 d . . . . .
H104 H 0.147953 0.429190 0.214145 0.040 Uiso 1 1 calc R U . . .
C81 C 0.7125(12) 0.6337(8) 0.1586(5) 0.041(4) Uani 1 1 d . . . . .
C33 C 0.1032(11) 0.5701(8) 0.3161(5) 0.035(4) Uani 1 1 d . . . . .
H33 H 0.130437 0.601614 0.299799 0.042 Uiso 1 1 calc R U . . .
C86 C 0.6024(10) 0.4942(8) 0.0989(5) 0.032(3) Uani 1 1 d . . . . .
H86 H 0.618748 0.461048 0.080553 0.039 Uiso 1 1 calc R U . . .
C60 C 0.3166(11) 0.4447(8) 0.3913(5) 0.037(4) Uani 1 1 d . . . . .
H60 H 0.260827 0.448115 0.402076 0.044 Uiso 1 1 calc R U . . .
C66 C 0.5304(10) 0.5710(8) 0.4349(5) 0.032(3) Uani 1 1 d . . . . .
H66 H 0.488532 0.559629 0.453936 0.039 Uiso 1 1 calc R U . . .
C105 C 0.2285(11) 0.4101(8) 0.1688(5) 0.038(4) Uani 1 1 d . . . . .
H105 H 0.227387 0.452807 0.157569 0.045 Uiso 1 1 calc R U . . .
C3 C 0.2000(11) 0.1169(8) 0.4451(5) 0.037(4) Uani 1 1 d . . . . .
H3 H 0.219436 0.083445 0.427704 0.044 Uiso 1 1 calc R U . . .
C57 C 0.4812(11) 0.4337(8) 0.3607(5) 0.033(3) Uani 1 1 d . . . . .
H57 H 0.537684 0.429314 0.350819 0.040 Uiso 1 1 calc R U . . .
C97 C 0.4241(12) 0.2115(9) -0.0187(5) 0.041(4) Uani 1 1 d . . . . .
H97 H 0.433795 0.166021 -0.016455 0.049 Uiso 1 1 calc R U . . .
C64 C 0.6486(10) 0.6390(8) 0.4166(5) 0.033(4) Uani 1 1 d . . . . .
H64 H 0.688898 0.673389 0.422633 0.039 Uiso 1 1 calc R U . . .
C70 C 0.5755(11) 0.7291(9) 0.5580(5) 0.042(4) Uani 1 1 d . . . . .
C93 C 0.4047(10) 0.3168(8) 0.0145(5) 0.029(3) Uani 1 1 d . . . . .
C82 C 0.6442(11) 0.5873(8) 0.1417(5) 0.042(4) Uani 1 1 d . . . . .
C29 C -0.0033(11) 0.4843(8) 0.3209(5) 0.034(3) Uani 1 1 d . . . . .
C65 C 0.5893(10) 0.6222(8) 0.4456(5) 0.034(3) Uani 1 1 d . . . . .
C17 C 0.5020(11) -0.0124(8) 0.6555(6) 0.042(4) Uani 1 1 d . . . . .
C7 C 0.1382(12) 0.2221(8) 0.4526(5) 0.040(4) Uani 1 1 d . . . . .
H7 H 0.111532 0.259856 0.440327 0.048 Uiso 1 1 calc R U . . .
C62 C 0.5917(11) 0.5544(8) 0.3699(5) 0.033(4) Uani 1 1 d . . . . .
H62 H 0.593516 0.531271 0.344471 0.040 Uiso 1 1 calc R U . . .
C55 C 0.3358(11) 0.3919(8) 0.3652(5) 0.035(3) Uani 1 1 d . . . . .
C95 C 0.4085(12) 0.3061(9) -0.0597(5) 0.044(4) Uani 1 1 d . . . . .
H95 H 0.402126 0.325993 -0.086361 0.053 Uiso 1 1 calc R U . . .
C31 C 0.0919(11) 0.5156(8) 0.3800(5) 0.038(4) Uani 1 1 d . . . . .
H31 H 0.109828 0.508893 0.408511 0.046 Uiso 1 1 calc R U . . .
C42 C 0.3149(11) 0.7124(8) 0.5049(5) 0.032(4) Uani 1 1 d . . . . .
H42 H 0.328569 0.748558 0.488315 0.039 Uiso 1 1 calc R U . . .
C56 C 0.4156(11) 0.3883(9) 0.3496(5) 0.041(4) Uani 1 1 d . . . . .
H56 H 0.427000 0.354376 0.330801 0.049 Uiso 1 1 calc R U . . .
C43 C 0.3153(12) 0.7197(8) 0.5483(5) 0.040(4) Uani 1 1 d . . . . .
H43 H 0.327202 0.761091 0.560585 0.048 Uiso 1 1 calc R U . . .
C73 C 0.5653(14) 0.7662(11) 0.5969(6) 0.056(5) Uani 1 1 d . . . . .
C74 C 0.7067(10) 0.6265(8) 0.3461(5) 0.031(3) Uani 1 1 d . . . . .
C61 C 0.5310(11) 0.5361(8) 0.3976(5) 0.034(3) Uani 1 1 d . . . . .
C67 C 0.5852(11) 0.6587(9) 0.4846(5) 0.038(4) Uani 1 1 d . . . . .
C34 C 0.0360(11) 0.5325(8) 0.2978(5) 0.037(4) Uani 1 1 d . . . . .
H34 H 0.016373 0.539389 0.269439 0.044 Uiso 1 1 calc R U . . .
C54 C 0.2660(12) 0.3420(9) 0.3558(6) 0.051(4) Uani 1 1 d . . . . .
C18 C 0.4318(11) -0.0107(9) 0.6781(5) 0.043(4) Uani 1 1 d . . . . .
H18 H 0.427160 -0.039801 0.700661 0.051 Uiso 1 1 calc R U . . .
C10 C 0.2904(10) 0.1131(7) 0.6195(5) 0.027(3) Uani 1 1 d . . . . .
C4 C 0.2077(11) 0.1099(8) 0.4883(5) 0.035(4) Uani 1 1 d . . . . .
H4 H 0.227705 0.070052 0.500394 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5126(11) 0.0331(8) 0.6239(5) 0.042(4) Uani 1 1 d . . . . .
H16 H 0.565047 0.034646 0.610055 0.050 Uiso 1 1 calc R U . . .
C45 C 0.2817(11) 0.6090(8) 0.5553(5) 0.036(4) Uani 1 1 d . . . . .
H45 H 0.270704 0.572675 0.572324 0.043 Uiso 1 1 calc R U . . .
C46 C 0.2799(10) 0.6011(8) 0.5118(4) 0.031(4) Uani 1 1 d . . . . .
H46 H 0.268284 0.559364 0.500020 0.037 Uiso 1 1 calc R U . . .
N03P N 0.1569(12) 0.0143(8) 0.2533(5) 0.068(5) Uani 1 1 d . . . . .
C15 C 0.4442(11) 0.0760(9) 0.6134(5) 0.045(4) Uani 1 1 d . . . . .
H15 H 0.449090 0.106321 0.591433 0.054 Uiso 1 1 calc R U . . .
C75 C 0.7517(11) 0.5801(8) 0.3233(5) 0.041(4) Uani 1 1 d . . . . .
H75 H 0.749598 0.535286 0.330112 0.049 Uiso 1 1 calc R U . . .
C72 C 0.5347(12) 0.6345(9) 0.5153(5) 0.049(5) Uani 1 1 d . . . . .
H72 H 0.504130 0.594583 0.511330 0.058 Uiso 1 1 calc R U . . .
C107 C 0.1755(14) 0.0680(10) 0.2753(6) 0.062(5) Uani 1 1 d . . . . .
H107 H 0.137927 0.078935 0.296357 0.074 Uiso 1 1 calc R U . . .
C68 C 0.6246(15) 0.7171(11) 0.4906(6) 0.074(7) Uani 1 1 d . . . . .
H68 H 0.653994 0.735966 0.468642 0.088 Uiso 1 1 calc R U . . .
C94 C 0.4051(13) 0.3439(9) -0.0248(5) 0.050(5) Uani 1 1 d . . . . .
H94 H 0.402972 0.389778 -0.027614 0.060 Uiso 1 1 calc R U . . .
C71 C 0.5298(12) 0.6695(9) 0.5518(5) 0.050(4) Uani 1 1 d . . . . .
H71 H 0.495437 0.653463 0.572859 0.060 Uiso 1 1 calc R U . . .
C69 C 0.6228(15) 0.7501(12) 0.5281(6) 0.075(7) Uani 1 1 d . . . . .
H69 H 0.656256 0.788731 0.532391 0.089 Uiso 1 1 calc R U . . .
C109 C 0.2160(17) -0.0088(10) 0.2218(7) 0.086(7) Uani 1 1 d . . . . .
H10A H 0.192122 -0.048696 0.208703 0.129 Uiso 1 1 calc R U . . .
H10B H 0.220519 0.024696 0.200428 0.129 Uiso 1 1 calc R U . . .
H10C H 0.274146 -0.017657 0.235379 0.129 Uiso 1 1 calc R U . . .
C110 C 0.373(2) 0.8930(14) 0.5705(9) 0.075(7) Uiso 0.766(13) 1 d D U P A 1
H110 H 0.315388 0.900843 0.577694 0.090 Uiso 0.766(13) 1 calc R U P A 1
C108 C 0.0783(18) -0.0267(14) 0.2595(7) 0.118(10) Uani 1 1 d . . . . .
H10D H 0.076824 -0.063708 0.240289 0.177 Uiso 1 1 calc R U . . .
H10E H 0.081466 -0.042710 0.288234 0.177 Uiso 1 1 calc R U . . .
H10F H 0.025168 -0.000671 0.254034 0.177 Uiso 1 1 calc R U . . .
N041 N 0.3941(17) 0.9113(12) 0.5314(8) 0.083(7) Uiso 0.766(13) 1 d D U P A 1
C112 C 0.324(3) 0.939(2) 0.5017(13) 0.150(16) Uiso 0.766(13) 1 d D U P A 1
H11A H 0.274248 0.952716 0.517063 0.225 Uiso 0.766(13) 1 calc R U P A 1
H11B H 0.347054 0.976922 0.487557 0.225 Uiso 0.766(13) 1 calc R U P A 1
H11C H 0.304556 0.906302 0.481012 0.225 Uiso 0.766(13) 1 calc R U P A 1
C111 C 0.468(3) 0.890(2) 0.5147(13) 0.143(14) Uiso 0.766(13) 1 d D U P A 1
H11D H 0.470963 0.908456 0.486748 0.214 Uiso 0.766(13) 1 calc R U P A 1
H11E H 0.519682 0.903871 0.532405 0.214 Uiso 0.766(13) 1 calc R U P A 1
H11F H 0.467252 0.842500 0.512844 0.214 Uiso 0.766(13) 1 calc R U P A 1
O28 O 0.475(4) 0.842(3) 0.5939(12) 0.083(11) Uiso 0.234(13) 1 d D U P A 2
C113 C 0.483(5) 0.892(3) 0.5780(19) 0.082(10) Uiso 0.234(13) 1 d D U P A 2
H113 H 0.436569 0.922308 0.580962 0.098 Uiso 0.234(13) 1 calc R U P A 2
N0 N 0.550(4) 0.914(3) 0.5557(18) 0.099(15) Uiso 0.234(13) 1 d D U P A 2
C115 C 0.521(6) 0.953(5) 0.517(2) 0.11(2) Uiso 0.234(13) 1 d D U P A 2
H11G H 0.463734 0.937893 0.505957 0.172 Uiso 0.234(13) 1 calc R U P A 2
H11H H 0.517257 0.999242 0.524837 0.172 Uiso 0.234(13) 1 calc R U P A 2
H11I H 0.563803 0.947915 0.496474 0.172 Uiso 0.234(13) 1 calc R U P A 2
C114 C 0.629(5) 0.931(5) 0.574(3) 0.12(2) Uiso 0.234(13) 1 d D U P A 2
H11J H 0.667768 0.945310 0.553280 0.178 Uiso 0.234(13) 1 calc R U P A 2
H11K H 0.621776 0.966589 0.594094 0.178 Uiso 0.234(13) 1 calc R U P A 2
H11L H 0.655267 0.893521 0.589388 0.178 Uiso 0.234(13) 1 calc R U P A 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
Ce4 Ce2 3.8567(13) 2 ?
Ce4 O15 2.594(10) . ?
Ce4 O22 2.536(10) . ?
Ce4 O13 2.544(10) 2 ?
Ce4 O25 2.536(10) . ?
Ce4 O16 2.557(9) . ?
Ce4 O18 2.639(12) 4_675 ?
Ce4 O11 2.455(11) 3_665 ?
Ce4 O17 2.554(11) 4_675 ?
Ce4 O9 2.453(11) . ?
Ce4 C00Z 2.951(15) . ?
Ce4 C47 2.955(17) 4_675 ?
Ce3 Ce1 4.0590(14) 3_666 ?
Ce3 O5 2.517(11) 2_556 ?
Ce3 O22 2.678(10) 4_576 ?
Ce3 O21 2.433(9) 4_576 ?
Ce3 O4 2.437(11) 1_565 ?
Ce3 O18 2.464(12) . ?
Ce3 O10 2.442(12) 4_576 ?
Ce3 C80 2.914(15) 4_576 ?
Ce3 O23 2.348(12) . ?
Ce3 O27 2.528(13) . ?
Ce3 O28 2.55(2) . ?
Ce2 O15 2.483(9) 2_545 ?
Ce2 O13 2.514(11) . ?
Ce2 O11 2.714(11) 4_566 ?
Ce2 O12 2.590(10) 4_566 ?
Ce2 O2 2.288(11) . ?
Ce2 O7 2.659(12) . ?
Ce2 O8 2.410(10) . ?
Ce2 O20 2.352(11) . ?
Ce2 C106 2.891(18) . ?
Ce2 C99 2.994(16) 4_566 ?
Ce1 O5 2.786(10) 4_665 ?
Ce1 O6 2.541(10) 4_665 ?
Ce1 O1 2.407(11) . ?
Ce1 O4 2.542(11) 3_656 ?
Ce1 O26 2.476(11) . ?
Ce1 O3 2.714(11) 3_656 ?
Ce1 O19 2.323(12) . ?
Ce1 O24 2.477(14) 3_666 ?
Ce1 C27 3.076(16) 4_665 ?
Ce1 C20 3.023(18) 3_656 ?
O5 C27 1.316(18) . ?
O15 C00Z 1.298(17) . ?
O22 C80 1.287(17) . ?
O21 C80 1.237(17) . ?
O13 C28 1.283(19) . ?
O25 H25A 0.8700 . ?
O25 H25B 0.8698 . ?
O16 C00Z 1.245(18) . ?
O6 C27 1.235(18) . ?
O1 C1 1.282(19) . ?
O4 C20 1.28(2) . ?
O18 C47 1.28(2) . ?
O11 C99 1.256(19) . ?
O17 C47 1.26(2) . ?
O9 C81 1.280(19) . ?
O12 C99 1.31(2) . ?
O2 C1 1.28(2) . ?
O7 C106 1.25(2) . ?
O10 C81 1.229(19) . ?
O26 C107 1.22(2) . ?
O8 C106 1.27(2) . ?
O20 C54 1.25(2) . ?
O14 C28 1.277(19) . ?
O3 C20 1.28(2) . ?
C80 C77 1.47(2) . ?
O19 C54 1.29(2) . ?
O23 C73 1.27(2) . ?
O24 C73 1.21(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.40(2) . ?
C49 C48 1.39(2) . ?
C40 H40 0.9500 . ?
C40 C39 1.38(2) . ?
C40 C35 1.39(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.39(2) . ?
C38 C37 1.41(2) . ?
C00Z C51 1.47(2) . ?
O27 C110 1.16(3) . ?
C39 C41 1.48(2) . ?
C24 C27 1.49(2) . ?
C24 C23 1.39(2) . ?
C24 C25 1.39(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.42(2) . ?
C13 C8 1.37(2) . ?
C32 C35 1.51(2) . ?
C32 C33 1.40(2) . ?
C32 C31 1.37(2) . ?
C36 H36 0.9500 . ?
C36 C35 1.40(2) . ?
C36 C37 1.39(2) . ?
C1 C2 1.52(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.40(2) . ?
C21 C22 1.37(2) . ?
C21 C12 1.49(2) . ?
C21 C26 1.41(2) . ?
C47 C44 1.49(2) . ?
C51 C52 1.38(2) . ?
C01B H01B 0.9500 . ?
C01B C88 1.41(2) . ?
C01B C92 1.38(2) . ?
C77 C78 1.37(2) . ?
C77 C76 1.40(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.38(2) . ?
C9 C10 1.41(2) . ?
C14 C19 1.34(2) . ?
C14 C10 1.48(2) . ?
C14 C15 1.40(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.39(2) . ?
C48 C37 1.49(2) . ?
C48 C53 1.42(2) . ?
C102 H102 0.9500 . ?
C102 C101 1.38(2) . ?
C102 C103 1.39(2) . ?
C101 H101 0.9500 . ?
C101 C100 1.40(2) . ?
C90 C91 1.42(2) . ?
C90 C100 1.47(2) . ?
C90 C89 1.37(2) . ?
C12 C11 1.38(2) . ?
C30 H30 0.9500 . ?
C30 C29 1.33(2) . ?
C30 C31 1.41(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.37(2) . ?
C5 C8 1.50(2) . ?
C5 C6 1.38(2) . ?
C5 C4 1.39(2) . ?
C63 C64 1.42(2) . ?
C63 C62 1.38(2) . ?
C63 C74 1.48(2) . ?
C41 C42 1.39(2) . ?
C41 C46 1.39(2) . ?
C106 C103 1.49(2) . ?
C79 H79 0.9500 . ?
C79 C78 1.37(2) . ?
C79 C74 1.41(2) . ?
C88 C89 1.39(2) . ?
C88 C85 1.47(2) . ?
C20 C17 1.50(2) . ?
C23 H23 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.38(2) . ?
C91 H91 0.9500 . ?
C91 C92 1.37(2) . ?
C100 C105 1.39(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.40(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.38(2) . ?
C58 C59 1.39(2) . ?
C58 C57 1.41(2) . ?
C58 C61 1.50(2) . ?
C44 C43 1.38(2) . ?
C44 C45 1.35(2) . ?
C28 C29 1.50(2) . ?
C78 H78 0.9500 . ?
C99 C96 1.50(2) . ?
C92 C93 1.50(2) . ?
C2 C3 1.37(2) . ?
C2 C7 1.37(2) . ?
C89 H89 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.36(2) . ?
C103 C104 1.42(2) . ?
C98 H98 0.9500 . ?
C98 C97 1.41(2) . ?
C98 C93 1.38(2) . ?
C26 H26 0.9500 . ?
C76 H76 0.9500 . ?
C76 C75 1.37(2) . ?
C96 C97 1.40(2) . ?
C96 C95 1.31(2) . ?
C53 H53 0.9500 . ?
C85 C84 1.42(2) . ?
C85 C86 1.37(2) . ?
C87 H87 0.9500 . ?
C87 C86 1.40(2) . ?
C87 C82 1.38(2) . ?
C83 H83 0.9500 . ?
C83 C84 1.34(2) . ?
C83 C82 1.38(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.41(2) . ?
C84 H84 0.9500 . ?
C104 H104 0.9500 . ?
C104 C105 1.37(2) . ?
C81 C82 1.49(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.38(2) . ?
C86 H86 0.9500 . ?
C60 H60 0.9500 . ?
C60 C55 1.42(2) . ?
C66 H66 0.9500 . ?
C66 C65 1.41(2) . ?
C66 C61 1.40(2) . ?
C105 H105 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.40(2) . ?
C57 H57 0.9500 . ?
C57 C56 1.40(2) . ?
C97 H97 0.9500 . ?
C64 H64 0.9500 . ?
C64 C65 1.40(2) . ?
C70 C73 1.49(2) . ?
C70 C71 1.42(3) . ?
C70 C69 1.32(2) . ?
C93 C94 1.38(2) . ?
C29 C34 1.40(2) . ?
C65 C67 1.47(2) . ?
C17 C18 1.35(2) . ?
C17 C16 1.40(2) . ?
C7 H7 0.9500 . ?
C62 H62 0.9500 . ?
C62 C61 1.39(2) . ?
C55 C56 1.36(2) . ?
C55 C54 1.50(2) . ?
C95 H95 0.9500 . ?
C95 C94 1.37(2) . ?
C31 H31 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.41(2) . ?
C56 H56 0.9500 . ?
C43 H43 0.9500 . ?
C74 C75 1.42(2) . ?
C67 C72 1.39(2) . ?
C67 C68 1.35(3) . ?
C34 H34 0.9500 . ?
C18 H18 0.9500 . ?
C4 H4 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.39(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.41(2) . ?
C46 H46 0.9500 . ?
N03P C107 1.33(2) . ?
N03P C109 1.49(3) . ?
N03P C108 1.50(3) . ?
C15 H15 0.9500 . ?
C75 H75 0.9500 . ?
C72 H72 0.9500 . ?
C72 C71 1.38(2) . ?
C107 H107 0.9500 . ?
C68 H68 0.9500 . ?
C68 C69 1.39(3) . ?
C94 H94 0.9500 . ?
C71 H71 0.9500 . ?
C69 H69 0.9500 . ?
C109 H10A 0.9800 . ?
C109 H10B 0.9800 . ?
C109 H10C 0.9800 . ?
C110 H110 0.9500 . ?
C110 N041 1.37(3) . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
N041 C112 1.50(4) . ?
N041 C111 1.37(4) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
O28 C113 1.17(3) . ?
C113 H113 0.9500 . ?
C113 N0 1.38(4) . ?
N0 C115 1.51(5) . ?
N0 C114 1.36(4) . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?

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
O15 Ce4 Ce2 39.5(2) . 2 ?
O15 Ce4 O18 140.2(4) . 4_675 ?
O15 Ce4 C00Z 26.1(4) . . ?
O15 Ce4 C47 144.1(4) . 4_675 ?
O22 Ce4 Ce2 154.1(2) . 2 ?
O22 Ce4 O15 115.4(3) . . ?
O22 Ce4 O13 156.0(3) . 2 ?
O22 Ce4 O16 90.2(3) . . ?
O22 Ce4 O18 69.2(3) . 4_675 ?
O22 Ce4 O17 102.6(4) . 4_675 ?
O22 Ce4 C00Z 100.7(4) . . ?
O22 Ce4 C47 89.3(4) . 4_675 ?
O13 Ce4 Ce2 40.0(2) 2 2 ?
O13 Ce4 O15 69.0(3) 2 . ?
O13 Ce4 O16 74.7(3) 2 . ?
O13 Ce4 O18 123.9(3) 2 4_675 ?
O13 Ce4 O17 78.6(4) 2 4_675 ?
O13 Ce4 C00Z 73.2(4) 2 . ?
O13 Ce4 C47 99.3(4) 2 4_675 ?
O25 Ce4 Ce2 114.0(2) . 2 ?
O25 Ce4 O15 117.3(3) . . ?
O25 Ce4 O22 81.4(3) . . ?
O25 Ce4 O13 76.2(3) . 2 ?
O25 Ce4 O16 71.2(3) . . ?
O25 Ce4 O18 102.4(4) . 4_675 ?
O25 Ce4 O17 71.9(4) . 4_675 ?
O25 Ce4 C00Z 95.0(4) . . ?
O25 Ce4 C47 90.6(4) . 4_675 ?
O16 Ce4 Ce2 76.5(2) . 2 ?
O16 Ce4 O15 50.5(3) . . ?
O16 Ce4 O18 159.3(3) . 4_675 ?
O16 Ce4 C00Z 24.8(4) . . ?
O16 Ce4 C47 161.6(4) . 4_675 ?
O18 Ce4 Ce2 123.2(3) 4_675 2 ?
O18 Ce4 C00Z 158.0(4) 4_675 . ?
O18 Ce4 C47 25.6(4) 4_675 4_675 ?
O11 Ce4 Ce2 44.4(3) 3_665 2 ?
O11 Ce4 O15 71.5(3) 3_665 . ?
O11 Ce4 O22 135.5(3) 3_665 . ?
O11 Ce4 O13 68.5(3) 3_665 2 ?
O11 Ce4 O25 137.2(4) 3_665 . ?
O11 Ce4 O16 119.2(4) 3_665 . ?
O11 Ce4 O18 79.3(4) 3_665 4_675 ?
O11 Ce4 O17 78.0(4) 3_665 4_675 ?
O11 Ce4 C00Z 97.0(4) 3_665 . ?
O11 Ce4 C47 72.7(4) 3_665 4_675 ?
O17 Ce4 Ce2 102.1(3) 4_675 2 ?
O17 Ce4 O15 141.6(4) 4_675 . ?
O17 Ce4 O16 138.5(3) 4_675 . ?
O17 Ce4 O18 49.8(4) 4_675 4_675 ?
O17 Ce4 C00Z 151.1(4) 4_675 . ?
O17 Ce4 C47 25.1(4) 4_675 4_675 ?
O9 Ce4 Ce2 90.8(3) . 2 ?
O9 Ce4 O15 70.0(3) . . ?
O9 Ce4 O22 69.0(3) . . ?
O9 Ce4 O13 130.9(4) . 2 ?
O9 Ce4 O25 148.8(4) . . ?
O9 Ce4 O16 98.6(3) . . ?
O9 Ce4 O18 76.5(4) . 4_675 ?
O9 Ce4 O11 73.8(4) . 3_665 ?
O9 Ce4 O17 122.9(4) . 4_675 ?
O9 Ce4 C00Z 81.6(4) . . ?
O9 Ce4 C47 98.3(5) . 4_675 ?
C00Z Ce4 Ce2 58.9(3) . 2 ?
C00Z Ce4 C47 169.1(5) . 4_675 ?
C47 Ce4 Ce2 110.3(4) 4_675 2 ?
O5 Ce3 Ce1 42.6(2) 2_556 3_666 ?
O5 Ce3 O22 79.2(3) 2_556 4_576 ?
O5 Ce3 C80 79.8(4) 2_556 4_576 ?
O5 Ce3 O27 131.7(4) 2_556 . ?
O5 Ce3 O28 110.5(17) 2_556 . ?
O22 Ce3 Ce1 118.5(2) 4_576 3_666 ?
O22 Ce3 C80 26.2(3) 4_576 4_576 ?
O21 Ce3 Ce1 90.8(2) 4_576 3_666 ?
O21 Ce3 O5 76.7(3) 4_576 2_556 ?
O21 Ce3 O22 50.5(3) 4_576 4_576 ?
O21 Ce3 O4 72.5(3) 4_576 1_565 ?
O21 Ce3 O18 117.4(4) 4_576 . ?
O21 Ce3 O10 79.9(4) 4_576 4_576 ?
O21 Ce3 C80 24.7(4) 4_576 4_576 ?
O21 Ce3 O27 127.5(4) 4_576 . ?
O21 Ce3 O28 139.1(13) 4_576 . ?
O4 Ce3 Ce1 36.3(2) 1_565 3_666 ?
O4 Ce3 O5 69.5(4) 1_565 2_556 ?
O4 Ce3 O22 119.8(3) 1_565 4_576 ?
O4 Ce3 O18 170.1(3) 1_565 . ?
O4 Ce3 O10 108.0(4) 1_565 4_576 ?
O4 Ce3 C80 96.6(4) 1_565 4_576 ?
O4 Ce3 O27 79.1(4) 1_565 . ?
O4 Ce3 O28 73.0(14) 1_565 . ?
O18 Ce3 Ce1 138.5(3) . 3_666 ?
O18 Ce3 O5 111.7(4) . 2_556 ?
O18 Ce3 O22 69.6(3) . 4_576 ?
O18 Ce3 C80 93.2(4) . 4_576 ?
O18 Ce3 O27 93.8(4) . . ?
O18 Ce3 O28 97.8(14) . . ?
O10 Ce3 Ce1 143.5(3) 4_576 3_666 ?
O10 Ce3 O5 156.1(4) 4_576 2_556 ?
O10 Ce3 O22 82.2(3) 4_576 4_576 ?
O10 Ce3 O18 75.1(4) 4_576 . ?
O10 Ce3 C80 76.9(4) 4_576 4_576 ?
O10 Ce3 O27 68.2(5) 4_576 . ?
O10 Ce3 O28 90.5(17) 4_576 . ?
C80 Ce3 Ce1 107.9(3) 4_576 3_666 ?
O23 Ce3 Ce1 61.2(4) . 3_666 ?
O23 Ce3 O5 72.1(4) . 2_556 ?
O23 Ce3 O22 127.5(4) . 4_576 ?
O23 Ce3 O21 148.0(4) . 4_576 ?
O23 Ce3 O4 89.8(5) . 1_565 ?
O23 Ce3 O18 81.4(5) . . ?
O23 Ce3 O10 131.7(4) . 4_576 ?
O23 Ce3 C80 146.8(4) . 4_576 ?
O23 Ce3 O27 72.1(5) . . ?
O23 Ce3 O28 51.6(15) . . ?
O27 Ce3 Ce1 91.3(4) . 3_666 ?
O27 Ce3 O22 149.1(4) . 4_576 ?
O27 Ce3 C80 141.1(5) . 4_576 ?
O15 Ce2 Ce4 41.7(2) 2_545 2_545 ?
O15 Ce2 O13 71.2(3) 2_545 . ?
O15 Ce2 O11 69.0(3) 2_545 4_566 ?
O15 Ce2 O12 118.2(3) 2_545 4_566 ?
O15 Ce2 O7 74.8(3) 2_545 . ?
O15 Ce2 C106 77.0(4) 2_545 . ?
O15 Ce2 C99 93.5(4) 2_545 4_566 ?
O13 Ce2 Ce4 40.6(2) . 2_545 ?
O13 Ce2 O11 65.0(3) . 4_566 ?
O13 Ce2 O12 78.5(3) . 4_566 ?
O13 Ce2 O7 122.2(3) . . ?
O13 Ce2 C106 100.7(4) . . ?
O13 Ce2 C99 75.7(4) . 4_566 ?
O11 Ce2 Ce4 39.2(2) 4_566 2_545 ?
O11 Ce2 C106 145.8(4) 4_566 . ?
O11 Ce2 C99 24.8(4) 4_566 4_566 ?
O12 Ce2 Ce4 81.3(3) 4_566 2_545 ?
O12 Ce2 O11 49.3(3) 4_566 4_566 ?
O12 Ce2 O7 159.1(4) 4_566 . ?
O12 Ce2 C106 162.9(4) 4_566 . ?
O12 Ce2 C99 25.9(4) 4_566 4_566 ?
O2 Ce2 Ce4 101.2(3) . 2_545 ?
O2 Ce2 O15 87.7(4) . 2_545 ?
O2 Ce2 O13 139.0(4) . . ?
O2 Ce2 O11 74.7(4) . 4_566 ?
O2 Ce2 O12 81.5(4) . 4_566 ?
O2 Ce2 O7 82.9(4) . . ?
O2 Ce2 O8 134.2(4) . . ?
O2 Ce2 O20 86.7(4) . . ?
O2 Ce2 C106 108.5(5) . . ?
O2 Ce2 C99 70.8(4) . 4_566 ?
O7 Ce2 Ce4 115.4(3) . 2_545 ?
O7 Ce2 O11 137.8(4) . 4_566 ?
O7 Ce2 C106 25.6(4) . . ?
O7 Ce2 C99 151.7(4) . 4_566 ?
O8 Ce2 Ce4 98.6(3) . 2_545 ?
O8 Ce2 O15 80.5(4) . 2_545 ?
O8 Ce2 O13 77.7(4) . . ?
O8 Ce2 O11 137.5(4) . 4_566 ?
O8 Ce2 O12 142.5(4) . 4_566 ?
O8 Ce2 O7 51.4(4) . . ?
O8 Ce2 C106 25.8(5) . . ?
O8 Ce2 C99 153.3(4) . 4_566 ?
O20 Ce2 Ce4 162.5(3) . 2_545 ?
O20 Ce2 O15 155.5(4) . 2_545 ?
O20 Ce2 O13 126.1(4) . . ?
O20 Ce2 O11 131.8(4) . 4_566 ?
O20 Ce2 O12 84.5(4) . 4_566 ?
O20 Ce2 O7 80.8(4) . . ?
O20 Ce2 O8 86.4(4) . . ?
O20 Ce2 C106 82.2(4) . . ?
O20 Ce2 C99 107.1(4) . 4_566 ?
C106 Ce2 Ce4 109.4(3) . 2_545 ?
C106 Ce2 C99 170.5(5) . 4_566 ?
C99 Ce2 Ce4 62.1(3) 4_566 2_545 ?
O5 Ce1 Ce3 37.7(2) 4_665 3_666 ?
O5 Ce1 C27 25.3(4) 4_665 4_665 ?
O5 Ce1 C20 88.4(4) 4_665 3_656 ?
O6 Ce1 Ce3 74.2(2) 4_665 3_666 ?
O6 Ce1 O5 48.2(3) 4_665 4_665 ?
O6 Ce1 O4 75.7(3) 4_665 3_656 ?
O6 Ce1 O3 110.1(3) 4_665 3_656 ?
O6 Ce1 C27 23.0(4) 4_665 4_665 ?
O6 Ce1 C20 92.7(4) 4_665 3_656 ?
O1 Ce1 Ce3 135.8(3) . 3_666 ?
O1 Ce1 O5 163.0(3) . 4_665 ?
O1 Ce1 O6 147.2(4) . 4_665 ?
O1 Ce1 O4 119.9(4) . 3_656 ?
O1 Ce1 O26 78.1(4) . . ?
O1 Ce1 O3 71.8(4) . 3_656 ?
O1 Ce1 O24 78.2(5) . 3_666 ?
O1 Ce1 C27 167.9(4) . 4_665 ?
O1 Ce1 C20 96.2(4) . 3_656 ?
O4 Ce1 Ce3 34.6(2) 3_656 3_666 ?
O4 Ce1 O5 63.8(3) 3_656 4_665 ?
O4 Ce1 O3 49.6(3) 3_656 3_656 ?
O4 Ce1 C27 69.6(4) 3_656 4_665 ?
O4 Ce1 C20 24.6(4) 3_656 3_656 ?
O26 Ce1 Ce3 123.6(3) . 3_666 ?
O26 Ce1 O5 118.8(3) . 4_665 ?
O26 Ce1 O6 72.0(3) . 4_665 ?
O26 Ce1 O4 93.3(4) . 3_656 ?
O26 Ce1 O3 71.8(4) . 3_656 ?
O26 Ce1 O24 142.2(5) . 3_666 ?
O26 Ce1 C27 94.7(4) . 4_665 ?
O26 Ce1 C20 81.8(5) . 3_656 ?
O3 Ce1 Ce3 79.4(3) 3_656 3_666 ?
O3 Ce1 O5 113.3(3) 3_656 4_665 ?
O3 Ce1 C27 115.3(4) 3_656 4_665 ?
O3 Ce1 C20 25.0(4) 3_656 3_656 ?
O19 Ce1 Ce3 95.3(3) . 3_666 ?
O19 Ce1 O5 77.5(4) . 4_665 ?
O19 Ce1 O6 102.4(4) . 4_665 ?
O19 Ce1 O1 89.3(4) . . ?
O19 Ce1 O4 129.4(4) . 3_656 ?
O19 Ce1 O26 135.1(4) . . ?
O19 Ce1 O3 144.0(4) . 3_656 ?
O19 Ce1 O24 73.2(5) . 3_666 ?
O19 Ce1 C27 89.2(4) . 4_665 ?
O19 Ce1 C20 142.9(5) . 3_656 ?
O24 Ce1 Ce3 61.6(4) 3_666 3_666 ?
O24 Ce1 O5 87.8(4) 3_666 4_665 ?
O24 Ce1 O6 134.5(5) 3_666 4_665 ?
O24 Ce1 O4 74.0(4) 3_666 3_656 ?
O24 Ce1 O3 73.1(4) 3_666 3_656 ?
O24 Ce1 C27 112.8(5) 3_666 4_665 ?
O24 Ce1 C20 72.1(5) 3_666 3_656 ?
C27 Ce1 Ce3 56.2(3) 4_665 3_666 ?
C20 Ce1 Ce3 56.2(3) 3_656 3_666 ?
C20 Ce1 C27 92.2(4) 3_656 4_665 ?
Ce3 O5 Ce1 99.8(3) 2_546 4_566 ?
C27 O5 Ce3 127.1(9) . 2_546 ?
C27 O5 Ce1 89.7(9) . 4_566 ?
Ce2 O15 Ce4 98.8(3) 2 . ?
C00Z O15 Ce4 92.5(9) . . ?
C00Z O15 Ce2 128.0(9) . 2 ?
Ce4 O22 Ce3 107.4(3) . 4_675 ?
C80 O22 Ce4 138.0(9) . . ?
C80 O22 Ce3 87.2(8) . 4_675 ?
C80 O21 Ce3 99.9(9) . 4_675 ?
Ce2 O13 Ce4 99.4(4) . 2_545 ?
C28 O13 Ce4 133.9(10) . 2_545 ?
C28 O13 Ce2 122.5(10) . . ?
Ce4 O25 H25A 109.2 . . ?
Ce4 O25 H25B 109.2 . . ?
H25A O25 H25B 104.5 . . ?
C00Z O16 Ce4 95.6(8) . . ?
C27 O6 Ce1 103.6(9) . 4_566 ?
C1 O1 Ce1 128.8(10) . . ?
Ce3 O4 Ce1 109.2(4) 1_545 3_656 ?
C20 O4 Ce3 135.1(11) . 1_545 ?
C20 O4 Ce1 99.3(10) . 3_656 ?
Ce3 O18 Ce4 110.9(4) . 4_576 ?
C47 O18 Ce4 91.2(10) . 4_576 ?
C47 O18 Ce3 145.9(13) . . ?
Ce4 O11 Ce2 96.4(3) 3_665 4_665 ?
C99 O11 Ce4 151.4(11) . 3_665 ?
C99 O11 Ce2 90.2(10) . 4_665 ?
C47 O17 Ce4 95.6(10) . 4_576 ?
C81 O9 Ce4 137.8(11) . . ?
C99 O12 Ce2 94.5(9) . 4_665 ?
C1 O2 Ce2 144.6(11) . . ?
C106 O7 Ce2 87.6(11) . . ?
C81 O10 Ce3 132.9(11) . 4_675 ?
C107 O26 Ce1 131.3(12) . . ?
C106 O8 Ce2 98.7(10) . . ?
C54 O20 Ce2 133.6(11) . . ?
C20 O3 Ce1 91.2(10) . 3_656 ?
O22 C80 Ce3 66.6(7) . 4_675 ?
O22 C80 C77 119.1(13) . . ?
O21 C80 Ce3 55.3(7) . 4_675 ?
O21 C80 O22 120.6(13) . . ?
O21 C80 C77 120.2(13) . . ?
C77 C80 Ce3 166.9(10) . 4_675 ?
C54 O19 Ce1 168.6(13) . . ?
C73 O23 Ce3 130.5(14) . . ?
C73 O24 Ce1 125.9(14) . 3_666 ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C48 C49 C50 121.1(14) . . ?
C39 C40 H40 118.4 . . ?
C39 C40 C35 123.3(13) . . ?
C35 C40 H40 118.4 . . ?
C39 C38 H38 118.8 . . ?
C39 C38 C37 122.4(14) . . ?
C37 C38 H38 118.8 . . ?
O15 C00Z Ce4 61.4(7) . . ?
O15 C00Z C51 118.2(14) . . ?
O16 C00Z Ce4 59.6(7) . . ?
O16 C00Z O15 119.6(13) . . ?
O16 C00Z C51 122.2(13) . . ?
C51 C00Z Ce4 164.8(10) . . ?
C110 O27 Ce3 139.8(19) . . ?
C40 C39 C38 117.7(13) . . ?
C40 C39 C41 120.3(13) . . ?
C38 C39 C41 121.9(14) . . ?
C23 C24 C27 119.4(14) . . ?
C23 C24 C25 118.5(14) . . ?
C25 C24 C27 121.8(13) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
C8 C13 C12 121.2(14) . . ?
C33 C32 C35 121.6(13) . . ?
C31 C32 C35 120.8(14) . . ?
C31 C32 C33 117.5(15) . . ?
C35 C36 H36 118.7 . . ?
C37 C36 H36 118.7 . . ?
C37 C36 C35 122.7(13) . . ?
O1 C1 O2 125.2(14) . . ?
O1 C1 C2 116.2(15) . . ?
O2 C1 C2 118.5(15) . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.2(14) . . ?
C51 C50 H50 119.9 . . ?
C22 C21 C12 122.6(13) . . ?
C22 C21 C26 118.2(13) . . ?
C26 C21 C12 119.1(13) . . ?
O18 C47 Ce4 63.2(9) . 4_576 ?
O18 C47 C44 119.7(16) . . ?
O17 C47 Ce4 59.3(9) . 4_576 ?
O17 C47 O18 119.4(15) . . ?
O17 C47 C44 119.8(16) . . ?
C44 C47 Ce4 152.1(13) . 4_576 ?
C50 C51 C00Z 120.6(14) . . ?
C52 C51 C00Z 120.8(13) . . ?
C52 C51 C50 118.6(13) . . ?
C88 C01B H01B 118.8 . . ?
C92 C01B H01B 118.8 . . ?
C92 C01B C88 122.4(14) . . ?
O5 C27 Ce1 64.9(8) . 4_566 ?
O5 C27 C24 118.0(14) . . ?
O6 C27 Ce1 53.4(8) . 4_566 ?
O6 C27 O5 118.0(14) . . ?
O6 C27 C24 124.0(14) . . ?
C24 C27 Ce1 172.7(11) . 4_566 ?
C78 C77 C80 124.1(14) . . ?
C78 C77 C76 119.2(14) . . ?
C76 C77 C80 116.6(14) . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.3(14) . . ?
C10 C9 H9 118.9 . . ?
C19 C14 C10 120.8(15) . . ?
C19 C14 C15 118.7(16) . . ?
C15 C14 C10 120.3(14) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.7(14) . . ?
C23 C22 H22 119.6 . . ?
C49 C48 C37 123.2(13) . . ?
C49 C48 C53 118.0(13) . . ?
C53 C48 C37 118.5(13) . . ?
C101 C102 H102 119.9 . . ?
C101 C102 C103 120.2(15) . . ?
C103 C102 H102 119.9 . . ?
C102 C101 H101 119.7 . . ?
C102 C101 C100 120.5(15) . . ?
C100 C101 H101 119.7 . . ?
C91 C90 C100 123.2(14) . . ?
C89 C90 C91 116.9(14) . . ?
C89 C90 C100 119.9(13) . . ?
C13 C12 C21 121.9(13) . . ?
C11 C12 C13 117.5(13) . . ?
C11 C12 C21 120.5(13) . . ?
C29 C30 H30 118.7 . . ?
C29 C30 C31 122.6(15) . . ?
C31 C30 H30 118.7 . . ?
C51 C52 H52 119.0 . . ?
C53 C52 C51 122.0(14) . . ?
C53 C52 H52 119.0 . . ?
C6 C5 C8 120.7(14) . . ?
C6 C5 C4 119.0(14) . . ?
C4 C5 C8 120.3(14) . . ?
C64 C63 C74 120.6(15) . . ?
C62 C63 C64 119.5(14) . . ?
C62 C63 C74 119.8(14) . . ?
C42 C41 C39 121.6(13) . . ?
C46 C41 C39 121.4(13) . . ?
C46 C41 C42 117.0(13) . . ?
O7 C106 Ce2 66.8(9) . . ?
O7 C106 O8 122.2(16) . . ?
O7 C106 C103 119.1(17) . . ?
O8 C106 Ce2 55.5(8) . . ?
O8 C106 C103 118.8(16) . . ?
C103 C106 Ce2 173.3(13) . . ?
C78 C79 H79 120.2 . . ?
C78 C79 C74 119.7(15) . . ?
C74 C79 H79 120.2 . . ?
C01B C88 C85 124.1(13) . . ?
C89 C88 C01B 115.7(14) . . ?
C89 C88 C85 119.9(13) . . ?
C13 C8 C9 119.3(14) . . ?
C13 C8 C5 122.6(14) . . ?
C9 C8 C5 118.0(13) . . ?
O4 C20 Ce1 56.1(8) . 3_656 ?
O4 C20 O3 119.9(16) . . ?
O4 C20 C17 117.4(15) . . ?
O3 C20 Ce1 63.8(9) . 3_656 ?
O3 C20 C17 122.7(15) . . ?
C17 C20 Ce1 173.5(12) . 3_656 ?
C24 C23 C22 121.0(14) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(14) . . ?
C26 C25 H25 119.7 . . ?
C90 C91 H91 119.4 . . ?
C92 C91 C90 121.1(15) . . ?
C92 C91 H91 119.4 . . ?
C101 C100 C90 120.2(14) . . ?
C105 C100 C101 119.3(14) . . ?
C105 C100 C90 120.2(14) . . ?
C12 C11 H11 118.6 . . ?
C12 C11 C10 122.7(14) . . ?
C10 C11 H11 118.6 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.3(15) . . ?
C7 C6 H6 119.8 . . ?
C59 C58 C57 118.8(16) . . ?
C59 C58 C61 121.7(15) . . ?
C57 C58 C61 119.5(15) . . ?
C43 C44 C47 121.7(15) . . ?
C45 C44 C47 119.1(15) . . ?
C45 C44 C43 119.0(15) . . ?
O13 C28 C29 117.2(14) . . ?
O14 C28 O13 122.8(15) . . ?
O14 C28 C29 120.0(15) . . ?
C77 C78 H78 119.2 . . ?
C79 C78 C77 121.6(15) . . ?
C79 C78 H78 119.2 . . ?
C40 C35 C32 122.2(13) . . ?
C40 C35 C36 117.0(14) . . ?
C36 C35 C32 120.7(13) . . ?
O11 C99 Ce2 65.0(8) . 4_665 ?
O11 C99 O12 119.3(14) . . ?
O11 C99 C96 120.0(16) . . ?
O12 C99 Ce2 59.6(8) . 4_665 ?
O12 C99 C96 119.7(15) . . ?
C96 C99 Ce2 147.2(11) . 4_665 ?
C01B C92 C93 120.8(14) . . ?
C91 C92 C01B 119.2(14) . . ?
C91 C92 C93 120.0(15) . . ?
C3 C2 C1 120.9(14) . . ?
C7 C2 C1 118.2(15) . . ?
C7 C2 C3 120.9(15) . . ?
C90 C89 C88 124.5(14) . . ?
C90 C89 H89 117.7 . . ?
C88 C89 H89 117.7 . . ?
C58 C59 H59 119.0 . . ?
C60 C59 C58 122.0(16) . . ?
C60 C59 H59 119.0 . . ?
C102 C103 C106 122.2(16) . . ?
C102 C103 C104 119.2(14) . . ?
C104 C103 C106 118.6(16) . . ?
C38 C37 C48 122.3(14) . . ?
C36 C37 C38 116.9(13) . . ?
C36 C37 C48 120.8(13) . . ?
C97 C98 H98 118.8 . . ?
C93 C98 H98 118.8 . . ?
C93 C98 C97 122.3(16) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.7(14) . . ?
C25 C26 H26 119.6 . . ?
C77 C76 H76 119.5 . . ?
C75 C76 C77 121.0(15) . . ?
C75 C76 H76 119.5 . . ?
C97 C96 C99 118.7(16) . . ?
C95 C96 C99 120.1(15) . . ?
C95 C96 C97 121.0(16) . . ?
C48 C53 H53 120.0 . . ?
C52 C53 C48 120.0(14) . . ?
C52 C53 H53 120.0 . . ?
C84 C85 C88 121.1(14) . . ?
C86 C85 C88 121.8(14) . . ?
C86 C85 C84 117.0(15) . . ?
C86 C87 H87 119.3 . . ?
C82 C87 H87 119.3 . . ?
C82 C87 C86 121.3(16) . . ?
C84 C83 H83 118.8 . . ?
C84 C83 C82 122.5(16) . . ?
C82 C83 H83 118.8 . . ?
C14 C19 H19 119.1 . . ?
C14 C19 C18 121.9(16) . . ?
C18 C19 H19 119.1 . . ?
C85 C84 H84 119.4 . . ?
C83 C84 C85 121.1(15) . . ?
C83 C84 H84 119.4 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 C103 120.0(16) . . ?
C105 C104 H104 120.0 . . ?
O9 C81 C82 114.1(15) . . ?
O10 C81 O9 126.5(16) . . ?
O10 C81 C82 119.4(15) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.1(15) . . ?
C34 C33 H33 119.5 . . ?
C85 C86 C87 120.7(15) . . ?
C85 C86 H86 119.6 . . ?
C87 C86 H86 119.6 . . ?
C59 C60 H60 120.4 . . ?
C59 C60 C55 119.2(16) . . ?
C55 C60 H60 120.4 . . ?
C65 C66 H66 118.5 . . ?
C61 C66 H66 118.5 . . ?
C61 C66 C65 123.1(14) . . ?
C100 C105 H105 119.7 . . ?
C104 C105 C100 120.6(16) . . ?
C104 C105 H105 119.7 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(15) . . ?
C4 C3 H3 120.4 . . ?
C58 C57 H57 120.5 . . ?
C56 C57 C58 119.0(16) . . ?
C56 C57 H57 120.5 . . ?
C98 C97 H97 121.5 . . ?
C96 C97 C98 117.0(17) . . ?
C96 C97 H97 121.5 . . ?
C63 C64 H64 119.6 . . ?
C65 C64 C63 120.7(16) . . ?
C65 C64 H64 119.6 . . ?
C71 C70 C73 118.7(17) . . ?
C69 C70 C73 123.1(19) . . ?
C69 C70 C71 118.2(17) . . ?
C98 C93 C92 121.2(14) . . ?
C94 C93 C92 122.6(15) . . ?
C94 C93 C98 116.2(15) . . ?
C87 C82 C83 117.2(16) . . ?
C87 C82 C81 120.3(16) . . ?
C83 C82 C81 122.5(15) . . ?
C30 C29 C28 120.9(15) . . ?
C30 C29 C34 117.9(15) . . ?
C34 C29 C28 121.1(14) . . ?
C66 C65 C67 121.4(14) . . ?
C64 C65 C66 117.2(14) . . ?
C64 C65 C67 121.3(16) . . ?
C18 C17 C20 119.4(16) . . ?
C18 C17 C16 121.1(16) . . ?
C16 C17 C20 119.4(15) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 C6 120.1(16) . . ?
C2 C7 H7 120.0 . . ?
C63 C62 H62 119.0 . . ?
C63 C62 C61 122.0(15) . . ?
C61 C62 H62 119.0 . . ?
C60 C55 C54 118.0(15) . . ?
C56 C55 C60 119.6(16) . . ?
C56 C55 C54 122.4(16) . . ?
C96 C95 H95 119.3 . . ?
C96 C95 C94 121.4(17) . . ?
C94 C95 H95 119.3 . . ?
C32 C31 C30 120.5(15) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 121.1(15) . . ?
C43 C42 H42 119.5 . . ?
C57 C56 H56 119.4 . . ?
C55 C56 C57 121.2(16) . . ?
C55 C56 H56 119.4 . . ?
C44 C43 C42 120.5(15) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
O23 C73 C70 117.0(19) . . ?
O24 C73 O23 121.1(18) . . ?
O24 C73 C70 121(2) . . ?
C79 C74 C63 120.3(14) . . ?
C79 C74 C75 119.5(14) . . ?
C75 C74 C63 120.2(14) . . ?
C66 C61 C58 120.2(14) . . ?
C62 C61 C58 122.0(14) . . ?
C62 C61 C66 117.5(15) . . ?
C72 C67 C65 119.2(16) . . ?
C68 C67 C65 121.8(15) . . ?
C68 C67 C72 118.9(16) . . ?
C33 C34 C29 120.4(15) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
O20 C54 O19 121.9(17) . . ?
O20 C54 C55 121.6(16) . . ?
O19 C54 C55 116.5(16) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 C19 118.9(16) . . ?
C17 C18 H18 120.5 . . ?
C9 C10 C14 119.6(13) . . ?
C11 C10 C9 116.8(14) . . ?
C11 C10 C14 123.6(13) . . ?
C5 C4 C3 120.1(15) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C17 C16 H16 120.8 . . ?
C15 C16 C17 118.3(16) . . ?
C15 C16 H16 120.8 . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 121.1(15) . . ?
C46 C45 H45 119.5 . . ?
C41 C46 C45 121.2(15) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C107 N03P C109 120.7(17) . . ?
C107 N03P C108 123(2) . . ?
C109 N03P C108 116.7(18) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(16) . . ?
C16 C15 H15 119.8 . . ?
C76 C75 C74 118.8(16) . . ?
C76 C75 H75 120.6 . . ?
C74 C75 H75 120.6 . . ?
C67 C72 H72 120.5 . . ?
C71 C72 C67 119.1(18) . . ?
C71 C72 H72 120.5 . . ?
O26 C107 N03P 125(2) . . ?
O26 C107 H107 117.4 . . ?
N03P C107 H107 117.4 . . ?
C67 C68 H68 119.4 . . ?
C67 C68 C69 121.3(18) . . ?
C69 C68 H68 119.4 . . ?
C93 C94 H94 119.2 . . ?
C95 C94 C93 121.7(18) . . ?
C95 C94 H94 119.2 . . ?
C70 C71 H71 119.6 . . ?
C72 C71 C70 120.7(17) . . ?
C72 C71 H71 119.6 . . ?
C70 C69 C68 121(2) . . ?
C70 C69 H69 119.3 . . ?
C68 C69 H69 119.3 . . ?
N03P C109 H10A 109.5 . . ?
N03P C109 H10B 109.5 . . ?
N03P C109 H10C 109.5 . . ?
H10A C109 H10B 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
O27 C110 H110 117.7 . . ?
O27 C110 N041 125(3) . . ?
N041 C110 H110 117.7 . . ?
N03P C108 H10D 109.5 . . ?
N03P C108 H10E 109.5 . . ?
N03P C108 H10F 109.5 . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C110 N041 C112 119(3) . . ?
C111 N041 C110 122(3) . . ?
C111 N041 C112 117(3) . . ?
N041 C112 H11A 109.5 . . ?
N041 C112 H11B 109.5 . . ?
N041 C112 H11C 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
N041 C111 H11D 109.5 . . ?
N041 C111 H11E 109.5 . . ?
N041 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C113 O28 Ce3 133(4) . . ?
O28 C113 H113 115.6 . . ?
O28 C113 N0 129(5) . . ?
N0 C113 H113 115.6 . . ?
C113 N0 C115 115(4) . . ?
C114 N0 C113 122(4) . . ?
C114 N0 C115 115(4) . . ?
N0 C115 H11G 109.5 . . ?
N0 C115 H11H 109.5 . . ?
N0 C115 H11I 109.5 . . ?
H11G C115 H11H 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
N0 C114 H11J 109.5 . . ?
N0 C114 H11K 109.5 . . ?
N0 C114 H11L 109.5 . . ?
H11J C114 H11K 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?

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
Ce4 O15 C00Z O16 13.7(14) . . . . ?
Ce4 O15 C00Z C51 -162.7(12) . . . . ?
Ce4 O22 C80 Ce3 113.2(12) . . . 4_675 ?
Ce4 O22 C80 O21 125.8(13) . . . . ?
Ce4 O22 C80 C77 -53.7(19) . . . . ?
Ce4 O13 C28 O14 -16(2) 2_545 . . . ?
Ce4 O13 C28 C29 166.3(9) 2_545 . . . ?
Ce4 O16 C00Z O15 -13.9(14) . . . . ?
Ce4 O16 C00Z C51 162.3(13) . . . . ?
Ce4 O18 C47 O17 -20.0(18) 4_576 . . . ?
Ce4 O18 C47 C44 148.4(15) 4_576 . . . ?
Ce4 O11 C99 Ce2 104(2) 3_665 . . 4_665 ?
Ce4 O11 C99 O12 78(3) 3_665 . . . ?
Ce4 O11 C99 C96 -113(2) 3_665 . . . ?
Ce4 O17 C47 O18 20.7(19) 4_576 . . . ?
Ce4 O17 C47 C44 -147.5(15) 4_576 . . . ?
Ce4 O9 C81 O10 48(3) . . . . ?
Ce4 O9 C81 C82 -133.2(14) . . . . ?
Ce4 C00Z C51 C50 125(4) . . . . ?
Ce4 C00Z C51 C52 -58(5) . . . . ?
Ce4 C47 C44 C43 85(3) 4_576 . . . ?
Ce4 C47 C44 C45 -91(3) 4_576 . . . ?
Ce3 O5 C27 Ce1 -102.1(9) 2_546 . . 4_566 ?
Ce3 O5 C27 O6 -95.9(15) 2_546 . . . ?
Ce3 O5 C27 C24 85.4(15) 2_546 . . . ?
Ce3 O22 C80 O21 12.6(13) 4_675 . . . ?
Ce3 O22 C80 C77 -166.9(12) 4_675 . . . ?
Ce3 O21 C80 O22 -14.1(15) 4_675 . . . ?
Ce3 O21 C80 C77 165.4(11) 4_675 . . . ?
Ce3 O4 C20 Ce1 -129.5(13) 1_545 . . 3_656 ?
Ce3 O4 C20 O3 -128.3(15) 1_545 . . . ?
Ce3 O4 C20 C17 50(2) 1_545 . . . ?
Ce3 O18 C47 Ce4 131.9(19) . . . 4_576 ?
Ce3 O18 C47 O17 112(2) . . . . ?
Ce3 O18 C47 C44 -80(3) . . . . ?
Ce3 O10 C81 O9 -6(3) 4_675 . . . ?
Ce3 O10 C81 C82 174.6(11) 4_675 . . . ?
Ce3 C80 C77 C78 -135(4) 4_675 . . . ?
Ce3 C80 C77 C76 43(5) 4_675 . . . ?
Ce3 O23 C73 O24 39(3) . . . . ?
Ce3 O23 C73 C70 -149.5(13) . . . . ?
Ce3 O27 C110 N041 -165.6(18) . . . . ?
Ce3 O28 C113 N0 139(6) . . . . ?
Ce2 O15 C00Z Ce4 -103.3(9) 2 . . . ?
Ce2 O15 C00Z O16 -89.6(15) 2 . . . ?
Ce2 O15 C00Z C51 94.0(14) 2 . . . ?
Ce2 O13 C28 O14 135.9(13) . . . . ?
Ce2 O13 C28 C29 -41.8(17) . . . . ?
Ce2 O11 C99 O12 -25.7(15) 4_665 . . . ?
Ce2 O11 C99 C96 143.3(14) 4_665 . . . ?
Ce2 O12 C99 O11 27.1(16) 4_665 . . . ?
Ce2 O12 C99 C96 -141.9(13) 4_665 . . . ?
Ce2 O2 C1 O1 -76(2) . . . . ?
Ce2 O2 C1 C2 107.9(18) . . . . ?
Ce2 O7 C106 O8 -2.9(17) . . . . ?
Ce2 O7 C106 C103 176.4(14) . . . . ?
Ce2 O8 C106 O7 3.2(19) . . . . ?
Ce2 O8 C106 C103 -176.0(12) . . . . ?
Ce2 O20 C54 O19 -30(3) . . . . ?
Ce2 O20 C54 C55 151.4(12) . . . . ?
Ce2 C99 C96 C97 -117(2) 4_665 . . . ?
Ce2 C99 C96 C95 58(3) 4_665 . . . ?
Ce1 O5 C27 O6 6.2(14) 4_566 . . . ?
Ce1 O5 C27 C24 -172.6(12) 4_566 . . . ?
Ce1 O6 C27 O5 -7.0(15) 4_566 . . . ?
Ce1 O6 C27 C24 171.7(12) 4_566 . . . ?
Ce1 O1 C1 O2 75(2) . . . . ?
Ce1 O1 C1 C2 -108.7(14) . . . . ?
Ce1 O4 C20 O3 1.2(18) 3_656 . . . ?
Ce1 O4 C20 C17 179.3(13) 3_656 . . . ?
Ce1 O26 C107 N03P -156.9(15) . . . . ?
Ce1 O3 C20 O4 -1.1(17) 3_656 . . . ?
Ce1 O3 C20 C17 -179.1(16) 3_656 . . . ?
Ce1 O19 C54 O20 -38(7) . . . . ?
Ce1 O19 C54 C55 140(5) . . . . ?
Ce1 O24 C73 O23 39(3) 3_666 . . . ?
Ce1 O24 C73 C70 -132.7(16) 3_666 . . . ?
O15 C00Z C51 C50 -151.0(14) . . . . ?
O15 C00Z C51 C52 27(2) . . . . ?
O22 C80 C77 C78 -22(2) . . . . ?
O22 C80 C77 C76 155.9(14) . . . . ?
O21 C80 C77 C78 158.1(15) . . . . ?
O21 C80 C77 C76 -24(2) . . . . ?
O13 C28 C29 C30 -30(2) . . . . ?
O13 C28 C29 C34 149.6(15) . . . . ?
O16 C00Z C51 C50 33(2) . . . . ?
O16 C00Z C51 C52 -149.5(15) . . . . ?
O1 C1 C2 C3 -25(2) . . . . ?
O1 C1 C2 C7 156.9(16) . . . . ?
O4 C20 C17 C18 25(3) . . . . ?
O4 C20 C17 C16 -153.1(16) . . . . ?
O18 C47 C44 C43 -3(3) . . . . ?
O18 C47 C44 C45 -179.0(17) . . . . ?
O11 C99 C96 C97 153.0(16) . . . . ?
O11 C99 C96 C95 -32(2) . . . . ?
O17 C47 C44 C43 164.9(17) . . . . ?
O17 C47 C44 C45 -11(3) . . . . ?
O9 C81 C82 C87 -179.2(15) . . . . ?
O9 C81 C82 C83 3(2) . . . . ?
O12 C99 C96 C97 -38(2) . . . . ?
O12 C99 C96 C95 136.7(18) . . . . ?
O2 C1 C2 C3 151.4(16) . . . . ?
O2 C1 C2 C7 -26(2) . . . . ?
O7 C106 C103 C102 11(2) . . . . ?
O7 C106 C103 C104 -169.8(15) . . . . ?
O10 C81 C82 C87 0(3) . . . . ?
O10 C81 C82 C83 -178.1(17) . . . . ?
O8 C106 C103 C102 -169.8(15) . . . . ?
O8 C106 C103 C104 9(2) . . . . ?
O14 C28 C29 C30 152.5(16) . . . . ?
O14 C28 C29 C34 -28(2) . . . . ?
O3 C20 C17 C18 -157.3(18) . . . . ?
O3 C20 C17 C16 25(3) . . . . ?
C80 C77 C78 C79 176.9(15) . . . . ?
C80 C77 C76 C75 -175.9(15) . . . . ?
C49 C50 C51 C00Z 174.4(14) . . . . ?
C49 C50 C51 C52 -3(2) . . . . ?
C49 C48 C37 C38 -36(2) . . . . ?
C49 C48 C37 C36 142.9(15) . . . . ?
C49 C48 C53 C52 -4(2) . . . . ?
C40 C39 C41 C42 -134.2(16) . . . . ?
C40 C39 C41 C46 43(2) . . . . ?
C38 C39 C41 C42 49(2) . . . . ?
C38 C39 C41 C46 -133.3(16) . . . . ?
C00Z C51 C52 C53 -176.2(14) . . . . ?
O27 C110 N041 C112 177(3) . . . . ?
O27 C110 N041 C111 14(5) . . . . ?
C39 C40 C35 C32 176.9(14) . . . . ?
C39 C40 C35 C36 -1(2) . . . . ?
C39 C38 C37 C36 1(2) . . . . ?
C39 C38 C37 C48 -179.5(14) . . . . ?
C39 C41 C42 C43 174.4(15) . . . . ?
C39 C41 C46 C45 -175.2(14) . . . . ?
C24 C25 C26 C21 5(2) . . . . ?
C13 C12 C11 C10 -3(2) . . . . ?
C32 C33 C34 C29 -2(3) . . . . ?
C1 C2 C3 C4 -175.7(15) . . . . ?
C1 C2 C7 C6 180.0(15) . . . . ?
C50 C49 C48 C37 -171.2(14) . . . . ?
C50 C49 C48 C53 2(2) . . . . ?
C50 C51 C52 C53 2(2) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
C21 C12 C11 C10 178.2(14) . . . . ?
C47 C44 C43 C42 -175.9(16) . . . . ?
C47 C44 C45 C46 175.2(16) . . . . ?
C51 C52 C53 C48 2(2) . . . . ?
C01B C88 C89 C90 5(2) . . . . ?
C01B C88 C85 C84 153.1(15) . . . . ?
C01B C88 C85 C86 -32(2) . . . . ?
C01B C92 C93 C98 129.4(17) . . . . ?
C01B C92 C93 C94 -48(2) . . . . ?
C27 C24 C23 C22 172.5(14) . . . . ?
C27 C24 C25 C26 -174.4(14) . . . . ?
C77 C76 C75 C74 1(3) . . . . ?
C14 C19 C18 C17 3(3) . . . . ?
C22 C21 C12 C13 -34(2) . . . . ?
C22 C21 C12 C11 145.4(15) . . . . ?
C22 C21 C26 C25 -6(2) . . . . ?
C48 C49 C50 C51 2(2) . . . . ?
C102 C101 C100 C90 170.2(14) . . . . ?
C102 C101 C100 C105 -3(2) . . . . ?
C102 C103 C104 C105 -5(2) . . . . ?
C101 C102 C103 C106 -177.5(14) . . . . ?
C101 C102 C103 C104 3(2) . . . . ?
C101 C100 C105 C104 2(2) . . . . ?
C90 C91 C92 C01B 1(2) . . . . ?
C90 C91 C92 C93 -179.4(14) . . . . ?
C90 C100 C105 C104 -171.8(15) . . . . ?
C12 C13 C8 C9 -2(2) . . . . ?
C12 C13 C8 C5 175.5(14) . . . . ?
C12 C21 C22 C23 -171.8(14) . . . . ?
C12 C21 C26 C25 169.9(14) . . . . ?
C12 C11 C10 C9 3(2) . . . . ?
C12 C11 C10 C14 -174.3(14) . . . . ?
C30 C29 C34 C33 2(2) . . . . ?
C5 C6 C7 C2 -3(3) . . . . ?
C63 C64 C65 C66 0(2) . . . . ?
C63 C64 C65 C67 -177.3(15) . . . . ?
C63 C62 C61 C58 173.4(15) . . . . ?
C63 C62 C61 C66 0(2) . . . . ?
C63 C74 C75 C76 174.4(16) . . . . ?
C41 C42 C43 C44 2(3) . . . . ?
C106 C103 C104 C105 175.9(15) . . . . ?
C79 C74 C75 C76 -5(2) . . . . ?
C88 C01B C92 C91 1(2) . . . . ?
C88 C01B C92 C93 -178.6(14) . . . . ?
C88 C85 C84 C83 169.5(14) . . . . ?
C88 C85 C86 C87 -170.7(14) . . . . ?
C8 C13 C12 C21 -178.6(14) . . . . ?
C8 C13 C12 C11 2(2) . . . . ?
C8 C9 C10 C14 174.5(14) . . . . ?
C8 C9 C10 C11 -3(2) . . . . ?
C8 C5 C6 C7 -179.9(15) . . . . ?
C8 C5 C4 C3 -175.9(15) . . . . ?
C20 C17 C18 C19 -173.3(17) . . . . ?
C20 C17 C16 C15 170.8(16) . . . . ?
C23 C24 C27 O5 -150.4(14) . . . . ?
C23 C24 C27 O6 31(2) . . . . ?
C23 C24 C25 C26 -1(2) . . . . ?
C25 C24 C27 O5 23(2) . . . . ?
C25 C24 C27 O6 -155.6(15) . . . . ?
C25 C24 C23 C22 -1(2) . . . . ?
C91 C90 C100 C101 49(2) . . . . ?
C91 C90 C100 C105 -137.5(16) . . . . ?
C91 C90 C89 C88 -3(2) . . . . ?
C91 C92 C93 C98 -51(2) . . . . ?
C91 C92 C93 C94 132.2(18) . . . . ?
C100 C90 C91 C92 -176.9(15) . . . . ?
C100 C90 C89 C88 173.9(14) . . . . ?
C6 C5 C8 C13 42(2) . . . . ?
C6 C5 C8 C9 -140.9(16) . . . . ?
C6 C5 C4 C3 5(2) . . . . ?
C58 C59 C60 C55 -2(3) . . . . ?
C58 C57 C56 C55 -4(2) . . . . ?
C44 C45 C46 C41 -1(3) . . . . ?
C28 C29 C34 C33 -177.7(15) . . . . ?
C78 C77 C76 C75 2(3) . . . . ?
C78 C79 C74 C63 -173.2(14) . . . . ?
C78 C79 C74 C75 6(2) . . . . ?
C35 C40 C39 C38 -1(2) . . . . ?
C35 C40 C39 C41 -177.9(14) . . . . ?
C35 C32 C33 C34 178.8(15) . . . . ?
C35 C32 C31 C30 -177.8(14) . . . . ?
C35 C36 C37 C38 -3(2) . . . . ?
C35 C36 C37 C48 177.9(14) . . . . ?
C99 C96 C97 C98 176.0(15) . . . . ?
C99 C96 C95 C94 -170.3(17) . . . . ?
C92 C01B C88 C89 -4(2) . . . . ?
C92 C01B C88 C85 170.1(14) . . . . ?
C92 C93 C94 C95 -179.3(16) . . . . ?
C2 C3 C4 C5 -5(3) . . . . ?
C89 C90 C91 C92 0(2) . . . . ?
C89 C90 C100 C101 -128.1(16) . . . . ?
C89 C90 C100 C105 45(2) . . . . ?
C89 C88 C85 C84 -33(2) . . . . ?
C89 C88 C85 C86 142.3(15) . . . . ?
C59 C58 C57 C56 0(2) . . . . ?
C59 C58 C61 C66 29(2) . . . . ?
C59 C58 C61 C62 -144.8(17) . . . . ?
C59 C60 C55 C56 -1(2) . . . . ?
C59 C60 C55 C54 179.4(16) . . . . ?
C103 C102 C101 C100 1(2) . . . . ?
C103 C104 C105 C100 2(2) . . . . ?
C37 C38 C39 C40 1(2) . . . . ?
C37 C38 C39 C41 177.4(14) . . . . ?
C37 C36 C35 C40 3(2) . . . . ?
C37 C36 C35 C32 -174.9(14) . . . . ?
C37 C48 C53 C52 169.7(14) . . . . ?
C98 C93 C94 C95 3(3) . . . . ?
C26 C21 C22 C23 4(2) . . . . ?
C26 C21 C12 C13 150.4(14) . . . . ?
C26 C21 C12 C11 -30(2) . . . . ?
C76 C77 C78 C79 -1(2) . . . . ?
C96 C95 C94 C93 -7(3) . . . . ?
C53 C48 C37 C38 150.6(15) . . . . ?
C53 C48 C37 C36 -30(2) . . . . ?
C85 C88 C89 C90 -169.4(14) . . . . ?
C19 C14 C10 C9 -145.5(16) . . . . ?
C19 C14 C10 C11 31(2) . . . . ?
C19 C14 C15 C16 5(3) . . . . ?
C84 C85 C86 C87 5(2) . . . . ?
C84 C83 C82 C87 0(3) . . . . ?
C84 C83 C82 C81 177.7(16) . . . . ?
C33 C32 C35 C40 157.6(15) . . . . ?
C33 C32 C35 C36 -25(2) . . . . ?
C33 C32 C31 C30 0(2) . . . . ?
C86 C85 C84 C83 -6(2) . . . . ?
C86 C87 C82 C83 -1(2) . . . . ?
C86 C87 C82 C81 -179.0(15) . . . . ?
C60 C55 C56 C57 4(2) . . . . ?
C60 C55 C54 O20 12(3) . . . . ?
C60 C55 C54 O19 -166.1(16) . . . . ?
C66 C65 C67 C72 13(2) . . . . ?
C66 C65 C67 C68 -162.8(19) . . . . ?
C3 C2 C7 C6 2(3) . . . . ?
C57 C58 C59 C60 2(2) . . . . ?
C57 C58 C61 C66 -153.0(15) . . . . ?
C57 C58 C61 C62 33(2) . . . . ?
C97 C98 C93 C92 -175.0(16) . . . . ?
C97 C98 C93 C94 2(3) . . . . ?
C97 C96 C95 C94 4(3) . . . . ?
C64 C63 C62 C61 2(2) . . . . ?
C64 C63 C74 C79 -42(2) . . . . ?
C64 C63 C74 C75 139.2(16) . . . . ?
C64 C65 C67 C72 -170.4(16) . . . . ?
C64 C65 C67 C68 14(3) . . . . ?
C93 C98 C97 C96 -5(3) . . . . ?
C82 C87 C86 C85 -1(2) . . . . ?
C82 C83 C84 C85 4(2) . . . . ?
C29 C30 C31 C32 0(3) . . . . ?
C65 C66 C61 C58 -175.1(15) . . . . ?
C65 C66 C61 C62 -1(2) . . . . ?
C65 C67 C72 C71 -178.9(16) . . . . ?
C65 C67 C68 C69 -178(2) . . . . ?
C17 C16 C15 C14 2(3) . . . . ?
C7 C2 C3 C4 2(3) . . . . ?
C62 C63 C64 C65 -1(2) . . . . ?
C62 C63 C74 C79 134.1(16) . . . . ?
C62 C63 C74 C75 -45(2) . . . . ?
C95 C96 C97 C98 1(3) . . . . ?
C31 C32 C35 C40 -25(2) . . . . ?
C31 C32 C35 C36 152.2(15) . . . . ?
C31 C32 C33 C34 1(2) . . . . ?
C31 C30 C29 C28 178.7(15) . . . . ?
C31 C30 C29 C34 -1(2) . . . . ?
C42 C41 C46 C45 3(2) . . . . ?
C56 C55 C54 O20 -167.3(17) . . . . ?
C56 C55 C54 O19 14(3) . . . . ?
C43 C44 C45 C46 -1(3) . . . . ?
C73 C70 C71 C72 177.6(17) . . . . ?
C73 C70 C69 C68 -174(2) . . . . ?
C74 C63 C64 C65 174.7(15) . . . . ?
C74 C63 C62 C61 -174.3(15) . . . . ?
C74 C79 C78 C77 -3(2) . . . . ?
C61 C58 C59 C60 -179.4(15) . . . . ?
C61 C58 C57 C56 -177.8(14) . . . . ?
C61 C66 C65 C64 2(2) . . . . ?
C61 C66 C65 C67 178.5(15) . . . . ?
C67 C72 C71 C70 0(3) . . . . ?
C67 C68 C69 C70 -7(4) . . . . ?
C54 C55 C56 C57 -176.5(16) . . . . ?
C18 C17 C16 C15 -7(3) . . . . ?
C10 C9 C8 C13 2(2) . . . . ?
C10 C9 C8 C5 -175.4(14) . . . . ?
C10 C14 C19 C18 167.8(16) . . . . ?
C10 C14 C15 C16 -170.5(15) . . . . ?
C4 C5 C8 C13 -137.9(17) . . . . ?
C4 C5 C8 C9 40(2) . . . . ?
C4 C5 C6 C7 0(2) . . . . ?
C16 C17 C18 C19 4(3) . . . . ?
C45 C44 C43 C42 0(3) . . . . ?
C46 C41 C42 C43 -3(2) . . . . ?
C15 C14 C19 C18 -8(3) . . . . ?
C15 C14 C10 C9 30(2) . . . . ?
C15 C14 C10 C11 -153.2(16) . . . . ?
C72 C67 C68 C69 6(3) . . . . ?
C68 C67 C72 C71 -3(3) . . . . ?
C71 C70 C73 O23 -11(3) . . . . ?
C71 C70 C73 O24 160.5(19) . . . . ?
C71 C70 C69 C68 3(3) . . . . ?
C69 C70 C73 O23 166(2) . . . . ?
C69 C70 C73 O24 -22(3) . . . . ?
C69 C70 C71 C72 0(3) . . . . ?
C109 N03P C107 O26 4(3) . . . . ?
C108 N03P C107 O26 -178(2) . . . . ?
O28 C113 N0 C115 139(9) . . . . ?
O28 C113 N0 C114 -74(12) . . . . ?

