# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_2a_sq
_database_code_depnum_ccdc_archive 'CCDC 1954820'
loop_
_audit_author_name
_audit_author_address
'Ge Li'
;Lanzhou University
China
;
_audit_update_record             
;
2020-06-25 deposited with the CCDC.	2020-07-10 downloaded from the CCDC.
;
_audit_creation_date             2020-06-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H86 Dy5 N14 O32, 2(C6 H16 N), H2 O, N O3'
_chemical_formula_sum            'C108 H120 Dy5 N17 O36'
_chemical_formula_weight         3044.70
_chemical_absolute_configuration ad
_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'
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      tetragonal
_space_group_IT_number           94
_space_group_name_H-M_alt        'P 42 21 2'
_space_group_name_Hall           'P 4n 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'

_cell_length_a                   28.2725(12)
_cell_length_b                   28.2725(12)
_cell_length_c                   18.1870(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14537.5(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5645
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.6840
_cell_measurement_theta_min      2.4410
_shelx_estimated_absorpt_T_max   0.799
_shelx_estimated_absorpt_T_min   0.745
_exptl_absorpt_coefficient_mu    2.609
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6020
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0976
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31737
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.706
_diffrn_reflns_theta_max         24.706
_diffrn_reflns_theta_min         1.962
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_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    -28.00  69.00   1.00    7.50    --   11.74  19.00  60.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0226395000
_diffrn_orient_matrix_UB_12      0.0087533000
_diffrn_orient_matrix_UB_13      0.0098858000
_diffrn_orient_matrix_UB_21      -0.0106953000
_diffrn_orient_matrix_UB_22      -0.0199654000
_diffrn_orient_matrix_UB_23      -0.0167411000
_diffrn_orient_matrix_UB_31      0.0012832000
_diffrn_orient_matrix_UB_32      -0.0124407000
_diffrn_orient_matrix_UB_33      0.0338160000
_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'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                9520
_reflns_number_total             12403
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.145
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details 
;
 Flack x determined using 3090 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         12403
_refine_ls_number_restraints     249
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0699
_refine_ls_restrained_S_all      1.042
_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)+(0.0353P)²+151.9705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1484
_refine_special_details          
;
The structure was solved and refined using the OLEX2 program suite , equipped with ShelXT and ShelXL program . Least-squares refinement routines were performed in refinement. All the hydrogen atoms on carbon atoms were placed in calculated positions, and their coordinates and displacement parameters were constrained to ride on the carrier atom. Hydrogen atoms on methyl groups were refined with a riding rotating model. Hydrogen atoms of hydroxyls and water molecules were located from difference density maps.
In compouned 2a and 2b, the hydrogen atom on N is determined not only by the Q peak, but also by the C-O bond and the C-N bond length to determine whether the amide group has removed the hydrogen on an N atom. In terms of the C-N bond length, each nitrogen atom loses one hydrogen. Hydrogen on O9 atom is also removed due to hydrogen bond. In each asymmetric unit, N atom contributes 3 negative charges to the host molecule, phenol hydroxyl contributes 3 negative charges, coordinated nitro contributes 1 negative charge, ionized hydroxyl contributes 1 negative charge, and 2.5 dy contributes 7.5 positive charges. To sum up, in each asymmetric unit, the main molecule has 0.5 negative charges. In the guest part, one molecule of protonated triethylamine and 0.5 molecule of nitrate can be identified. At this point, the molecule is electrically neutral.The benzene ring at one end was treated by disorder refinement. Free water molecules were also identified. At this time, there are still large voids in the crystal, and the Q peak in the voids is not enough to be identified as atoms, so SQUEEZE (a part of PLATON)  is used to deduct the solvent molecules in the voids. As the result, about 180 eletrons per asymmetry unit were omitted by SQUEEZE.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C1-C7 = C7-C1A
 1.4 with sigma of 0.02
 O1-H1
 0.85 with sigma of 0.01
 H50A-H19_$1
 2.2 with sigma of 0.02
 O18-N10 = N10-O19
 1.2 with sigma of 0.02
 N10-O20
 1.2 with sigma of 0.02
 O18-O19
 2.2 with sigma of 0.02
 O20-O19
 2.2 with sigma of 0.02
 O18-O20
 2.2 with sigma of 0.02
 C23-H1
 1.887167 with sigma of 0.02
 Dy2-H1
 3.070849 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C4A) \\sim
Ueq, Uanis(C5A) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2A) \\sim Ueq,
Uanis(C1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N8) \\sim Ueq, Uanis(C39) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C5, C4, C3, C2, C1, C6, C7, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, C1, C2, C3, C4, C5A, C4A, C5, C6, C3A, C6A, C2A, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C50, C49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O9, C39, C40, C33, O16, O17, N8, O15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N10, O19, O18, O20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H7B)=Sof(C1A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5AA)=
 Sof(C2A)=Sof(H2A)=Sof(C6A)=Sof(H6A)=1-FVAR(1)
 Sof(H7A)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(H5A)=Sof(C6)=Sof(H6)=FVAR(1)
 Fixed Sof: O19(0.5) O18(0.5) N10(0.5) O20(0.5)
6.a Riding coordinates:
 O13(H13A,H13B), O5(H5), O14(H14)
6.b Ternary CH refined with riding coordinates:
 N7(H7), C39(H39), C23(H23), C7(H7A), C7(H7B)
6.c Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C49(H49A,H49B), C51(H51A,H51B)
6.d Aromatic/amide H refined with riding coordinates:
 C11(H11), C38(H38), C37(H37), C36(H36), C35(H35), C34(H34), C9(H9), C13(H13),
 C45(H45), C12(H12), C41(H41), C25(H25), C31(H31), C44(H44), C29(H29), C43(H43),
  C30(H30), C19(H19), C20(H20), C21(H21), C22(H22), C18(H18), C2(H2), C3(H3),
 C4(H4), C5(H5A), C6(H6), C3A(H3A), C4A(H4A), C5A(H5AA), C2A(H2A), C6A(H6A)
6.e Fitted hexagon refined as free rotating group:
 C33(C38,C37,C36,C35,C34), C19(C20,C21,C22,C17,C18), C1(C2,C3,C4,C5,C6),
 C1A(C3A,C4A,C5A,C2A,C6A)
6.f Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C16(H16A,H16B,H16C), C32(H32A,H32B,H32C), C50(H50A,H50B,
 H50C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 -0.62243(3) -0.64955(3) -0.77790(5) 0.0372(2) Uani 1 1 d . . . . .
Dy2 Dy -0.74270(3) -0.67433(3) -0.69758(5) 0.0375(2) Uani 1 1 d D . . . .
Dy3 Dy -0.70762(3) -0.70762(3) -0.500000 0.0393(3) Uani 1 2 d S T P . .
O11 O -0.7729(4) -0.6656(5) -0.8080(7) 0.042(3) Uani 1 1 d . . . . .
O7 O -0.6895(4) -0.6105(4) -0.7271(6) 0.039(3) Uani 1 1 d . . . . .
O10 O -0.7689(4) -0.6830(5) -0.5777(6) 0.039(4) Uani 1 1 d . . . . .
O16 O -0.6775(5) -0.6844(5) -0.3868(6) 0.046(3) Uani 1 1 d . . . . .
O2 O -0.6803(4) -0.7069(5) -0.7623(6) 0.041(3) Uani 1 1 d . . . . .
O9 O -0.7778(5) -0.7185(5) -0.4481(7) 0.050(4) Uani 1 1 d . . . . .
O12 O -0.7676(5) -0.6541(5) -0.9517(6) 0.047(4) Uani 1 1 d . . . . .
O13 O -0.6782(5) -0.6338(5) -0.8727(6) 0.045(4) Uani 1 1 d . . . . .
H13A H -0.703995 -0.649822 -0.864947 0.068 Uiso 1 1 d R U . . .
H13B H -0.671895 -0.629602 -0.919177 0.068 Uiso 1 1 d R U . . .
O6 O -0.5417(4) -0.6305(5) -0.7470(7) 0.045(4) Uani 1 1 d . . . . .
O15 O -0.7004(5) -0.6257(5) -0.4578(6) 0.048(4) Uani 1 1 d . . . . .
O3 O -0.5799(5) -0.6535(5) -0.8812(7) 0.050(4) Uani 1 1 d . . . . .
O8 O -0.7761(5) -0.5951(5) -0.6790(6) 0.047(4) Uani 1 1 d . . . . .
O1 O -0.7369(4) -0.7584(5) -0.6823(6) 0.043(4) Uani 1 1 d D . . . .
H1 H -0.742(4) -0.7759(16) -0.645(4) 0.065 Uiso 1 1 d D U . . .
O17 O -0.6702(4) -0.6092(5) -0.3435(6) 0.041(3) Uani 1 1 d . . . . .
O4 O -0.5219(7) -0.6081(7) -0.9720(9) 0.093(7) Uani 1 1 d . . . . .
O5 O -0.4653(7) -0.5448(7) -0.8282(13) 0.111(7) Uani 1 1 d . . . . .
H5 H -0.454626 -0.518942 -0.820650 0.167 Uiso 1 1 d R U . . .
N6 N -0.8280(6) -0.6958(6) -0.6849(8) 0.046(4) Uani 1 1 d . . . . .
N5 N -0.8462(7) -0.7076(7) -0.6140(7) 0.053(5) Uani 1 1 d . . . . .
N3 N -0.6240(6) -0.7669(6) -0.7666(9) 0.042(4) Uani 1 1 d . . . . .
N2 N -0.6037(5) -0.5631(6) -0.7728(9) 0.043(4) Uani 1 1 d . . . . .
N7 N -0.5333(7) -0.6921(9) -0.5350(12) 0.082(7) Uani 1 1 d . . . . .
H7 H -0.567055 -0.696860 -0.545054 0.098 Uiso 1 1 calc R U . . .
N1 N -0.5554(6) -0.5530(7) -0.7814(11) 0.056(5) Uani 1 1 d . . . . .
N4 N -0.5955(6) -0.7319(6) -0.7964(9) 0.045(4) Uani 1 1 d . . . . .
N8 N -0.6840(6) -0.6373(6) -0.3937(9) 0.045(4) Uani 1 1 d . U . . .
C15 C -0.7075(7) -0.5669(7) -0.7359(8) 0.035(5) Uani 1 1 d . . . . .
C10 C -0.6833(7) -0.5257(7) -0.7662(10) 0.039(5) Uani 1 1 d . . . . .
C39 C -0.8228(7) -0.7127(7) -0.4814(10) 0.043(4) Uani 1 1 d . U . . .
H39 H -0.839028 -0.743279 -0.480680 0.052 Uiso 1 1 calc R U . . .
C14 C -0.7533(7) -0.5568(7) -0.7162(11) 0.046(5) Uani 1 1 d . . . . .
C11 C -0.7031(8) -0.4839(7) -0.7739(11) 0.045(5) Uani 1 1 d . . . . .
H11 H -0.685233 -0.458137 -0.789361 0.054 Uiso 1 1 calc R U . . .
C33 C -0.8534(6) -0.6778(5) -0.4463(8) 0.060(6) Uani 1 1 d G . . . .
C38 C -0.8989(6) -0.6895(6) -0.4237(9) 0.080(8) Uani 1 1 d G . . . .
H38 H -0.910146 -0.720151 -0.430406 0.096 Uiso 1 1 calc R U . . .
C37 C -0.9276(5) -0.6556(8) -0.3911(10) 0.092(9) Uani 1 1 d G . . . .
H37 H -0.957997 -0.663436 -0.375949 0.110 Uiso 1 1 calc R U . . .
C36 C -0.9108(7) -0.6098(7) -0.3810(10) 0.093(10) Uani 1 1 d G . . . .
H36 H -0.929956 -0.587076 -0.359178 0.111 Uiso 1 1 calc R U . . .
C35 C -0.8653(8) -0.5980(5) -0.4036(11) 0.113(13) Uani 1 1 d G . . . .
H35 H -0.854062 -0.567430 -0.396866 0.135 Uiso 1 1 calc R U . . .
C34 C -0.8366(5) -0.6320(6) -0.4362(9) 0.068(7) Uani 1 1 d G . . . .
H34 H -0.806210 -0.624144 -0.451324 0.081 Uiso 1 1 calc R U . . .
C24 C -0.6646(7) -0.7521(8) -0.7527(9) 0.045(6) Uani 1 1 d . . . . .
C9 C -0.6309(8) -0.5276(7) -0.7757(12) 0.049(6) Uani 1 1 d . . . . .
H9 H -0.616194 -0.498747 -0.784951 0.058 Uiso 1 1 calc R U . . .
C47 C -0.8123(7) -0.6724(8) -0.8447(11) 0.045(5) Uani 1 1 d . . . . .
C13 C -0.7761(8) -0.5151(7) -0.7284(10) 0.049(6) Uani 1 1 d . . . . .
H13 H -0.807886 -0.511396 -0.716513 0.058 Uiso 1 1 calc R U . . .
C27 C -0.5379(8) -0.6728(8) -0.8970(9) 0.045(6) Uani 1 1 d . . . . .
C45 C -0.8521(10) -0.6695(9) -0.9634(12) 0.066(7) Uani 1 1 d . . . . .
H45 H -0.851482 -0.664357 -1.013874 0.080 Uiso 1 1 calc R U . . .
C46 C -0.8115(7) -0.6632(8) -0.9238(9) 0.046(6) Uani 1 1 d . . . . .
C42 C -0.8554(8) -0.6857(8) -0.8122(12) 0.056(6) Uani 1 1 d . . . . .
C28 C -0.5055(8) -0.6507(10) -0.9451(11) 0.059(7) Uani 1 1 d . . . . .
C40 C -0.8101(7) -0.6998(7) -0.5665(9) 0.040(5) Uani 1 1 d . . . . .
C26 C -0.5258(8) -0.7178(8) -0.8654(11) 0.051(6) Uani 1 1 d . . . . .
C12 C -0.7506(10) -0.4785(8) -0.7588(11) 0.060(7) Uani 1 1 d . . . . .
H12 H -0.765476 -0.449959 -0.769248 0.072 Uiso 1 1 calc R U . . .
C8 C -0.5273(8) -0.5902(10) -0.7693(15) 0.068(8) Uani 1 1 d . . . . .
C48 C -0.7640(9) -0.6536(9) -1.0290(10) 0.067(7) Uani 1 1 d . . . . .
H48A H -0.731464 -0.650210 -1.042937 0.100 Uiso 1 1 calc R U . . .
H48B H -0.781990 -0.627632 -1.048303 0.100 Uiso 1 1 calc R U . . .
H48C H -0.776204 -0.682778 -1.048375 0.100 Uiso 1 1 calc R U . . .
C41 C -0.8601(8) -0.6965(9) -0.7347(12) 0.071(8) Uani 1 1 d . . . . .
H41 H -0.890193 -0.705009 -0.719062 0.085 Uiso 1 1 calc R U . . .
C25 C -0.5560(7) -0.7468(8) -0.8254(11) 0.042(5) Uani 1 1 d . . . . .
H25 H -0.547765 -0.778356 -0.819059 0.050 Uiso 1 1 calc R U . . .
C31 C -0.4804(9) -0.7371(10) -0.8852(14) 0.068(7) Uani 1 1 d . . . . .
H31 H -0.472559 -0.767301 -0.868731 0.082 Uiso 1 1 calc R U . . .
C44 C -0.8923(9) -0.6826(12) -0.9323(12) 0.093(11) Uani 1 1 d . . . . .
H44 H -0.919228 -0.686226 -0.961044 0.111 Uiso 1 1 calc R U . . .
C16 C -0.8228(8) -0.5846(9) -0.6446(12) 0.061(6) Uani 1 1 d . . . . .
H16A H -0.831492 -0.610175 -0.612532 0.091 Uiso 1 1 calc R U . . .
H16B H -0.846271 -0.581120 -0.682261 0.091 Uiso 1 1 calc R U . . .
H16C H -0.820594 -0.555875 -0.616714 0.091 Uiso 1 1 calc R U . . .
C29 C -0.4629(7) -0.6708(10) -0.9598(11) 0.059(7) Uani 1 1 d . . . . .
H29 H -0.442859 -0.655706 -0.992911 0.071 Uiso 1 1 calc R U . . .
C43 C -0.8946(8) -0.6910(10) -0.8570(13) 0.079(9) Uani 1 1 d . . . . .
H43 H -0.923200 -0.700402 -0.836312 0.095 Uiso 1 1 calc R U . . .
C30 C -0.4478(8) -0.7126(10) -0.9277(12) 0.063(7) Uani 1 1 d . . . . .
H30 H -0.417197 -0.723810 -0.934385 0.075 Uiso 1 1 calc R U . . .
C23 C -0.7024(7) -0.7853(7) -0.7246(11) 0.049(5) Uani 1 1 d D . . . .
H23 H -0.688246 -0.810009 -0.693854 0.059 Uiso 1 1 calc R U . . .
C19 C -0.7348(7) -0.8747(5) -0.8735(10) 0.125(14) Uani 1 1 d G . . . .
H19 H -0.726804 -0.905555 -0.886220 0.150 Uiso 1 1 calc R U . . .
C20 C -0.7669(7) -0.8495(7) -0.9162(7) 0.077(8) Uani 1 1 d G . . . .
H20 H -0.780312 -0.863521 -0.957519 0.092 Uiso 1 1 calc R U . . .
C21 C -0.7789(6) -0.8035(6) -0.8972(7) 0.089(9) Uani 1 1 d G . . . .
H21 H -0.800319 -0.786605 -0.925764 0.106 Uiso 1 1 calc R U . . .
C22 C -0.7588(6) -0.7826(5) -0.8354(7) 0.062(7) Uani 1 1 d G . . . .
H22 H -0.766818 -0.751724 -0.822711 0.075 Uiso 1 1 calc R U . . .
C17 C -0.7267(5) -0.8077(5) -0.7927(7) 0.061(7) Uani 1 1 d G . . . .
C18 C -0.7148(6) -0.8538(6) -0.8117(9) 0.078(8) Uani 1 1 d G . . . .
H18 H -0.693303 -0.870673 -0.783165 0.094 Uiso 1 1 calc R U . . .
C32 C -0.5038(11) -0.5904(12) -1.0364(15) 0.106(11) Uani 1 1 d . . . . .
H32A H -0.481175 -0.566053 -1.025481 0.158 Uiso 1 1 calc R U . . .
H32B H -0.528961 -0.577360 -1.065514 0.158 Uiso 1 1 calc R U . . .
H32C H -0.488574 -0.615326 -1.063304 0.158 Uiso 1 1 calc R U . . .
C53 C -0.5067(8) -0.7041(14) -0.6043(13) 0.098(13) Uani 1 1 d . . . . .
H53A H -0.472988 -0.703359 -0.594804 0.118 Uiso 1 1 calc R U . . .
H53B H -0.513741 -0.680881 -0.642002 0.118 Uiso 1 1 calc R U . . .
C49 C -0.5196(11) -0.7257(15) -0.4699(18) 0.140(17) Uani 1 1 d . . . . .
H49A H -0.540985 -0.719814 -0.429110 0.169 Uiso 1 1 calc R U . . .
H49B H -0.524095 -0.758171 -0.485402 0.169 Uiso 1 1 calc R U . . .
C50 C -0.4729(11) -0.7201(18) -0.4451(19) 0.18(2) Uani 1 1 d . . . . .
H50A H -0.470554 -0.730920 -0.395247 0.276 Uiso 1 1 calc DR U . . .
H50B H -0.464271 -0.687311 -0.447582 0.276 Uiso 1 1 calc R U . . .
H50C H -0.452055 -0.738285 -0.475695 0.276 Uiso 1 1 calc R U . . .
C51 C -0.5265(11) -0.6396(13) -0.5135(17) 0.112(13) Uani 1 1 d . . . . .
H51A H -0.493035 -0.632685 -0.509626 0.134 Uiso 1 1 calc R U . . .
H51B H -0.539685 -0.619546 -0.551730 0.134 Uiso 1 1 calc R U . . .
C52 C -0.5499(13) -0.6289(13) -0.4430(15) 0.124(14) Uani 1 1 d . . . . .
H52A H -0.534936 -0.646554 -0.404353 0.186 Uiso 1 1 calc R U . . .
H52B H -0.582690 -0.637509 -0.445843 0.186 Uiso 1 1 calc R U . . .
H52C H -0.547264 -0.595686 -0.432808 0.186 Uiso 1 1 calc R U . . .
C7 C -0.4733(8) -0.5834(10) -0.7798(15) 0.086(7) Uani 1 1 d D . . . .
H7A H -0.465558 -0.610285 -0.811686 0.103 Uiso 0.64(3) 1 calc R U P A 1
H7B H -0.470573 -0.607461 -0.818408 0.103 Uiso 0.36(3) 1 calc R U P A 2
C54 C -0.5214(12) -0.7551(15) -0.632(2) 0.148(18) Uani 1 1 d . . . . .
H54A H -0.515210 -0.757608 -0.684083 0.223 Uiso 1 1 calc R U . . .
H54B H -0.554549 -0.760041 -0.623455 0.223 Uiso 1 1 calc R U . . .
H54C H -0.503471 -0.778637 -0.606441 0.223 Uiso 1 1 calc R U . . .
C1 C -0.4484(14) -0.5943(16) -0.7185(17) 0.119(11) Uani 0.64(3) 1 d DG U P A 1
C2 C -0.4484(13) -0.5615(13) -0.662(2) 0.121(13) Uani 0.64(3) 1 d G U P A 1
H2 H -0.466004 -0.533855 -0.665840 0.146 Uiso 0.64(3) 1 calc R U P A 1
C3 C -0.4220(15) -0.5700(14) -0.5985(18) 0.127(14) Uani 0.64(3) 1 d G U P A 1
H3 H -0.421989 -0.548010 -0.560453 0.152 Uiso 0.64(3) 1 calc R U P A 1
C4 C -0.3957(14) -0.6113(17) -0.5922(18) 0.138(15) Uani 0.64(3) 1 d G U P A 1
H4 H -0.378037 -0.616977 -0.549995 0.166 Uiso 0.64(3) 1 calc R U P A 1
C5 C -0.3957(15) -0.6441(14) -0.649(2) 0.144(14) Uani 0.64(3) 1 d G U P A 1
H5A H -0.378100 -0.671791 -0.644924 0.173 Uiso 0.64(3) 1 calc R U P A 1
C6 C -0.4221(15) -0.6357(15) -0.712(2) 0.137(13) Uani 0.64(3) 1 d G U P A 1
H6 H -0.422115 -0.657638 -0.750312 0.164 Uiso 0.64(3) 1 calc R U P A 1
O14 O -0.6315(5) -0.6315(5) -1.000000 0.060(6) Uani 1 2 d S T P . .
H14 H -0.603333 -0.629260 -0.982540 0.090 Uiso 1 1 d R U . . .
O19 O -0.3278(18) -0.6706(15) -0.841(2) 0.16(2) Uani 0.5 1 d D . P B -1
O18 O -0.3682(12) -0.6073(12) -0.8723(15) 0.102(12) Uani 0.5 1 d D . P B -1
N10 N -0.341(3) -0.641(2) -0.887(2) 0.20(3) Uani 0.5 1 d D . P B -1
O20 O -0.330(2) -0.647(2) -0.953(2) 0.24(3) Uani 0.5 1 d D . P B -1
C1A C -0.4447(17) -0.6104(16) -0.726(2) 0.073(12) Uani 0.36(3) 1 d DG U P A 2
C3A C -0.4212(19) -0.5968(13) -0.662(3) 0.081(14) Uani 0.36(3) 1 d G U P A 2
H3A H -0.424404 -0.566133 -0.644032 0.097 Uiso 0.36(3) 1 calc R U P A 2
C4A C -0.3929(18) -0.6291(18) -0.625(2) 0.084(14) Uani 0.36(3) 1 d G U P A 2
H4A H -0.377138 -0.620038 -0.581971 0.100 Uiso 0.36(3) 1 calc R U P A 2
C5A C -0.3880(17) -0.6750(16) -0.651(3) 0.077(14) Uani 0.36(3) 1 d G U P A 2
H5AA H -0.369092 -0.696560 -0.626299 0.093 Uiso 0.36(3) 1 calc R U P A 2
C2A C -0.4115(17) -0.6885(13) -0.715(3) 0.077(14) Uani 0.36(3) 1 d G U P A 2
H2A H -0.408312 -0.719179 -0.732689 0.092 Uiso 0.36(3) 1 calc R U P A 2
C6A C -0.4399(16) -0.6562(18) -0.752(2) 0.071(13) Uani 0.36(3) 1 d G U P A 2
H6A H -0.455579 -0.665276 -0.794751 0.086 Uiso 0.36(3) 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
Dy1 O7 2.380(12) . ?
Dy1 O2 2.319(13) . ?
Dy1 O13 2.378(12) . ?
Dy1 O6 2.411(12) . ?
Dy1 O3 2.232(13) . ?
Dy1 O17 2.315(12) 7_554 ?
Dy1 N2 2.503(16) . ?
Dy1 N4 2.473(16) . ?
Dy2 O11 2.195(12) . ?
Dy2 O7 2.411(13) . ?
Dy2 O10 2.317(11) . ?
Dy2 O16 2.253(13) 7_554 ?
Dy2 O2 2.312(13) . ?
Dy2 O8 2.454(15) . ?
Dy2 O1 2.398(14) . ?
Dy2 N6 2.496(16) . ?
Dy3 O10 2.342(13) 7_554 ?
Dy3 O10 2.342(13) . ?
Dy3 O16 2.323(12) 7_554 ?
Dy3 O16 2.323(12) . ?
Dy3 O9 2.220(13) . ?
Dy3 O9 2.220(13) 7_554 ?
Dy3 O15 2.448(14) 7_554 ?
Dy3 O15 2.448(14) . ?
O11 C47 1.31(2) . ?
O7 C15 1.34(2) . ?
O10 C40 1.27(2) . ?
O16 N8 1.35(2) . ?
O2 C24 1.36(3) . ?
O9 C39 1.42(2) . ?
O12 C46 1.36(2) . ?
O12 C48 1.41(2) . ?
O13 H13A 0.8710 . ?
O13 H13B 0.8716 . ?
O6 C8 1.27(3) . ?
O15 N8 1.296(19) . ?
O3 C27 1.34(2) . ?
O8 C14 1.43(2) . ?
O8 C16 1.49(2) . ?
O1 H1 0.861(14) . ?
O1 C23 1.46(2) . ?
O17 N8 1.271(19) . ?
O4 C28 1.38(3) . ?
O4 C32 1.37(3) . ?
O5 H5 0.8027 . ?
O5 C7 1.42(3) . ?
N6 N5 1.43(2) . ?
N6 C41 1.28(2) . ?
N5 C40 1.36(2) . ?
N3 N4 1.39(2) . ?
N3 C24 1.25(2) . ?
N2 N1 1.40(2) . ?
N2 C9 1.26(2) . ?
N7 H7 0.9800 . ?
N7 C53 1.51(3) . ?
N7 C49 1.57(3) . ?
N7 C51 1.55(4) . ?
N1 C8 1.34(3) . ?
N4 C25 1.30(2) . ?
C15 C10 1.46(3) . ?
C15 C14 1.38(3) . ?
C10 C11 1.32(3) . ?
C10 C9 1.49(3) . ?
C39 H39 0.9800 . ?
C39 C33 1.46(2) . ?
C39 C40 1.63(2) . ?
C14 C13 1.36(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.38(3) . ?
C33 C38 1.3900 . ?
C33 C34 1.3900 . ?
C38 H38 0.9300 . ?
C38 C37 1.3900 . ?
C37 H37 0.9300 . ?
C37 C36 1.3900 . ?
C36 H36 0.9300 . ?
C36 C35 1.3900 . ?
C35 H35 0.9300 . ?
C35 C34 1.3900 . ?
C34 H34 0.9300 . ?
C24 C23 1.51(3) . ?
C9 H9 0.9300 . ?
C47 C46 1.46(3) . ?
C47 C42 1.40(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.38(3) . ?
C27 C28 1.41(3) . ?
C27 C26 1.44(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.37(3) . ?
C45 C44 1.32(3) . ?
C42 C41 1.45(3) . ?
C42 C43 1.39(3) . ?
C28 C29 1.36(3) . ?
C26 C25 1.39(3) . ?
C26 C31 1.44(3) . ?
C12 H12 0.9300 . ?
C8 C7 1.55(3) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C41 H41 0.9300 . ?
C25 H25 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.39(3) . ?
C44 H44 0.9300 . ?
C44 C43 1.39(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C30 1.39(3) . ?
C43 H43 0.9300 . ?
C30 H30 0.9300 . ?
C23 H23 0.9800 . ?
C23 C17 1.55(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.3900 . ?
C19 C18 1.3900 . ?
C20 H20 0.9300 . ?
C20 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.58(5) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.40(4) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.47(4) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C1 1.35(2) . ?
C7 C1A 1.49(2) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5A 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
O14 H14 0.8597 . ?
O14 H14 0.8597 7_553 ?
O19 N10 1.23(2) . ?
O18 N10 1.26(2) . ?
N10 O20 1.26(3) . ?
C1A C3A 1.3900 . ?
C1A C6A 1.3900 . ?
C3A H3A 0.9300 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9300 . ?
C4A C5A 1.3900 . ?
C5A H5AA 0.9300 . ?
C5A C2A 1.3900 . ?
C2A H2A 0.9300 . ?
C2A C6A 1.3900 . ?
C6A H6A 0.9300 . ?

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
O7 Dy1 O6 124.0(4) . . ?
O7 Dy1 N2 72.6(5) . . ?
O7 Dy1 N4 137.3(5) . . ?
O2 Dy1 O7 73.5(4) . . ?
O2 Dy1 O13 75.7(4) . . ?
O2 Dy1 O6 142.6(5) . . ?
O2 Dy1 N2 145.8(5) . . ?
O2 Dy1 N4 64.9(5) . . ?
O13 Dy1 O7 70.6(4) . . ?
O13 Dy1 O6 138.9(4) . . ?
O13 Dy1 N2 89.1(5) . . ?
O13 Dy1 N4 106.4(5) . . ?
O6 Dy1 N2 64.7(5) . . ?
O6 Dy1 N4 87.2(5) . . ?
O3 Dy1 O7 141.1(4) . . ?
O3 Dy1 O2 116.6(5) . . ?
O3 Dy1 O13 75.9(4) . . ?
O3 Dy1 O6 72.4(5) . . ?
O3 Dy1 O17 134.6(5) . 7_554 ?
O3 Dy1 N2 88.1(6) . . ?
O3 Dy1 N4 70.8(5) . . ?
O17 Dy1 O7 82.8(4) 7_554 . ?
O17 Dy1 O2 79.7(4) 7_554 . ?
O17 Dy1 O13 147.8(4) 7_554 . ?
O17 Dy1 O6 71.4(4) 7_554 . ?
O17 Dy1 N2 100.2(5) 7_554 . ?
O17 Dy1 N4 80.9(5) 7_554 . ?
N4 Dy1 N2 149.3(5) . . ?
O11 Dy2 O7 87.4(4) . . ?
O11 Dy2 O10 138.5(4) . . ?
O11 Dy2 O16 155.7(4) . 7_554 ?
O11 Dy2 O2 82.9(4) . . ?
O11 Dy2 O8 82.8(5) . . ?
O11 Dy2 O1 104.1(4) . . ?
O11 Dy2 N6 74.7(5) . . ?
O7 Dy2 O8 65.6(4) . . ?
O7 Dy2 N6 143.7(5) . . ?
O10 Dy2 O7 119.3(4) . . ?
O10 Dy2 O8 81.0(5) . . ?
O10 Dy2 O1 78.9(4) . . ?
O10 Dy2 N6 65.1(4) . . ?
O16 Dy2 O7 74.0(4) 7_554 . ?
O16 Dy2 O10 65.7(4) 7_554 . ?
O16 Dy2 O2 76.8(4) 7_554 . ?
O16 Dy2 O8 103.0(5) 7_554 . ?
O16 Dy2 O1 80.3(5) 7_554 . ?
O16 Dy2 N6 129.3(5) 7_554 . ?
O2 Dy2 O7 73.0(4) . . ?
O2 Dy2 O10 132.9(5) . . ?
O2 Dy2 O8 136.6(4) . . ?
O2 Dy2 O1 67.2(4) . . ?
O2 Dy2 N6 133.4(5) . . ?
O8 Dy2 N6 80.7(5) . . ?
O1 Dy2 O7 136.5(4) . . ?
O1 Dy2 O8 156.2(4) . . ?
O1 Dy2 N6 79.3(5) . . ?
O10 Dy3 O10 143.5(6) 7_554 . ?
O10 Dy3 O15 119.1(4) 7_554 . ?
O10 Dy3 O15 88.3(4) 7_554 7_554 ?
O10 Dy3 O15 119.1(4) . 7_554 ?
O10 Dy3 O15 88.3(4) . . ?
O16 Dy3 O10 64.2(4) . 7_554 ?
O16 Dy3 O10 64.2(4) 7_554 . ?
O16 Dy3 O10 136.2(5) 7_554 7_554 ?
O16 Dy3 O10 136.2(5) . . ?
O16 Dy3 O16 125.4(6) . 7_554 ?
O16 Dy3 O15 84.7(4) 7_554 . ?
O16 Dy3 O15 84.7(4) . 7_554 ?
O16 Dy3 O15 54.8(4) 7_554 7_554 ?
O16 Dy3 O15 54.8(4) . . ?
O9 Dy3 O10 68.6(4) 7_554 7_554 ?
O9 Dy3 O10 84.6(5) 7_554 . ?
O9 Dy3 O10 84.6(5) . 7_554 ?
O9 Dy3 O10 68.6(4) . . ?
O9 Dy3 O16 132.9(5) 7_554 . ?
O9 Dy3 O16 89.4(5) . . ?
O9 Dy3 O16 89.4(5) 7_554 7_554 ?
O9 Dy3 O16 132.9(5) . 7_554 ?
O9 Dy3 O9 86.2(7) 7_554 . ?
O9 Dy3 O15 94.2(5) 7_554 7_554 ?
O9 Dy3 O15 94.2(5) . . ?
O9 Dy3 O15 172.3(4) . 7_554 ?
O9 Dy3 O15 172.3(5) 7_554 . ?
O15 Dy3 O15 86.5(6) . 7_554 ?
C47 O11 Dy2 141.1(12) . . ?
Dy1 O7 Dy2 103.7(5) . . ?
C15 O7 Dy1 132.9(11) . . ?
C15 O7 Dy2 118.5(11) . . ?
Dy2 O10 Dy3 111.2(5) . . ?
C40 O10 Dy2 118.9(10) . . ?
C40 O10 Dy3 118.0(11) . . ?
Dy2 O16 Dy3 114.3(5) 7_554 . ?
N8 O16 Dy2 142.2(10) . 7_554 ?
N8 O16 Dy3 98.4(10) . . ?
Dy2 O2 Dy1 108.8(5) . . ?
C24 O2 Dy1 116.2(11) . . ?
C24 O2 Dy2 123.7(11) . . ?
C39 O9 Dy3 127.1(10) . . ?
C46 O12 C48 116.0(16) . . ?
Dy1 O13 H13A 109.9 . . ?
Dy1 O13 H13B 126.4 . . ?
H13A O13 H13B 113.5 . . ?
C8 O6 Dy1 115.4(15) . . ?
N8 O15 Dy3 94.2(11) . . ?
C27 O3 Dy1 132.8(11) . . ?
C14 O8 Dy2 117.0(11) . . ?
C14 O8 C16 116.5(16) . . ?
C16 O8 Dy2 125.4(12) . . ?
Dy2 O1 H1 131(3) . . ?
C23 O1 Dy2 120.2(10) . . ?
C23 O1 H1 104(3) . . ?
N8 O17 Dy1 131.3(11) . 7_554 ?
C32 O4 C28 120(2) . . ?
C7 O5 H5 130.8 . . ?
N5 N6 Dy2 119.2(11) . . ?
C41 N6 Dy2 128.5(13) . . ?
C41 N6 N5 112.3(16) . . ?
C40 N5 N6 105.4(14) . . ?
C24 N3 N4 112.1(17) . . ?
N1 N2 Dy1 113.6(12) . . ?
C9 N2 Dy1 130.3(13) . . ?
C9 N2 N1 115.1(17) . . ?
C53 N7 H7 107.4 . . ?
C53 N7 C49 112(2) . . ?
C53 N7 C51 111(2) . . ?
C49 N7 H7 107.4 . . ?
C51 N7 H7 107.4 . . ?
C51 N7 C49 111(2) . . ?
C8 N1 N2 113.6(18) . . ?
N3 N4 Dy1 116.1(12) . . ?
C25 N4 Dy1 128.6(14) . . ?
C25 N4 N3 115.2(17) . . ?
O15 N8 O16 112.4(15) . . ?
O17 N8 O16 120.6(15) . . ?
O17 N8 O15 126.6(16) . . ?
O7 C15 C10 126.8(17) . . ?
O7 C15 C14 121.1(18) . . ?
C14 C15 C10 112.1(18) . . ?
C15 C10 C9 118.8(18) . . ?
C11 C10 C15 123.8(19) . . ?
C11 C10 C9 116.2(18) . . ?
O9 C39 H39 108.2 . . ?
O9 C39 C33 115.1(16) . . ?
O9 C39 C40 103.5(14) . . ?
C33 C39 H39 108.2 . . ?
C33 C39 C40 113.3(16) . . ?
C40 C39 H39 108.2 . . ?
C15 C14 O8 112.9(18) . . ?
C13 C14 O8 121.4(18) . . ?
C13 C14 C15 126(2) . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.5(19) . . ?
C12 C11 H11 120.2 . . ?
C38 C33 C39 121.1(14) . . ?
C38 C33 C34 120.0 . . ?
C34 C33 C39 118.9(14) . . ?
C33 C38 H38 120.0 . . ?
C33 C38 C37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
O2 C24 C23 113.3(18) . . ?
N3 C24 O2 125.9(17) . . ?
N3 C24 C23 121(2) . . ?
N2 C9 C10 128.7(17) . . ?
N2 C9 H9 115.7 . . ?
C10 C9 H9 115.7 . . ?
O11 C47 C46 117.4(18) . . ?
O11 C47 C42 124.0(18) . . ?
C42 C47 C46 118.5(18) . . ?
C14 C13 H13 121.0 . . ?
C14 C13 C12 118(2) . . ?
C12 C13 H13 121.1 . . ?
O3 C27 C28 122(2) . . ?
O3 C27 C26 119.1(19) . . ?
C28 C27 C26 119(2) . . ?
C46 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
C44 C45 C46 122(2) . . ?
O12 C46 C47 114.6(16) . . ?
O12 C46 C45 126.3(17) . . ?
C45 C46 C47 118.7(19) . . ?
C47 C42 C41 123.1(19) . . ?
C43 C42 C47 118(2) . . ?
C43 C42 C41 118(2) . . ?
O4 C28 C27 113(2) . . ?
C29 C28 O4 126(2) . . ?
C29 C28 C27 121(2) . . ?
O10 C40 N5 130.3(16) . . ?
O10 C40 C39 115.9(15) . . ?
N5 C40 C39 113.7(15) . . ?
C27 C26 C31 117(2) . . ?
C25 C26 C27 126(2) . . ?
C25 C26 C31 117(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120(2) . . ?
C13 C12 H12 119.8 . . ?
O6 C8 N1 124.3(19) . . ?
O6 C8 C7 118(2) . . ?
N1 C8 C7 118(2) . . ?
O12 C48 H48A 109.5 . . ?
O12 C48 H48B 109.5 . . ?
O12 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N6 C41 C42 128(2) . . ?
N6 C41 H41 115.9 . . ?
C42 C41 H41 115.9 . . ?
N4 C25 C26 123(2) . . ?
N4 C25 H25 118.4 . . ?
C26 C25 H25 118.4 . . ?
C26 C31 H31 118.6 . . ?
C30 C31 C26 123(3) . . ?
C30 C31 H31 118.6 . . ?
C45 C44 H44 119.7 . . ?
C45 C44 C43 121(2) . . ?
C43 C44 H44 119.7 . . ?
O8 C16 H16A 109.5 . . ?
O8 C16 H16B 109.5 . . ?
O8 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C28 C29 H29 118.5 . . ?
C28 C29 C30 123(2) . . ?
C30 C29 H29 118.5 . . ?
C42 C43 C44 121(2) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C31 C30 H30 121.4 . . ?
C29 C30 C31 117(2) . . ?
C29 C30 H30 121.4 . . ?
O1 C23 C24 109.1(16) . . ?
O1 C23 H23 110.2 . . ?
O1 C23 C17 109.8(16) . . ?
C24 C23 H23 110.2 . . ?
C24 C23 C17 107.3(15) . . ?
C17 C23 H23 110.2 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C17 120.0 . . ?
C17 C22 H22 120.0 . . ?
C22 C17 C23 121.7(13) . . ?
C18 C17 C23 118.3(13) . . ?
C18 C17 C22 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
O4 C32 H32A 109.5 . . ?
O4 C32 H32B 109.5 . . ?
O4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N7 C53 H53A 109.6 . . ?
N7 C53 H53B 109.6 . . ?
N7 C53 C54 110(3) . . ?
H53A C53 H53B 108.2 . . ?
C54 C53 H53A 109.6 . . ?
C54 C53 H53B 109.6 . . ?
N7 C49 H49A 108.7 . . ?
N7 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
C50 C49 N7 114(3) . . ?
C50 C49 H49A 108.7 . . ?
C50 C49 H49B 108.7 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N7 C51 H51A 109.4 . . ?
N7 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 N7 111(3) . . ?
C52 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O5 C7 C8 109(2) . . ?
O5 C7 H7A 101.2 . . ?
O5 C7 H7B 94.5 . . ?
O5 C7 C1A 136(3) . . ?
C8 C7 H7A 101.2 . . ?
C8 C7 H7B 94.5 . . ?
C1 C7 O5 127(3) . . ?
C1 C7 C8 112(3) . . ?
C1 C7 H7A 101.2 . . ?
C1A C7 C8 113(3) . . ?
C1A C7 H7B 94.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C7 C1 C2 117(3) . . ?
C7 C1 C6 123(3) . . ?
C2 C1 C6 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
H14 O14 H14 90.0 . 7_553 ?
O19 N10 O18 124(3) . . ?
O19 N10 O20 119(3) . . ?
O20 N10 O18 117(3) . . ?
C3A C1A C7 132(3) . . ?
C3A C1A C6A 120.0 . . ?
C6A C1A C7 107(3) . . ?
C1A C3A H3A 120.0 . . ?
C1A C3A C4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5AA 120.0 . . ?
C2A C5A C4A 120.0 . . ?
C2A C5A H5AA 120.0 . . ?
C5A C2A H2A 120.0 . . ?
C5A C2A C6A 120.0 . . ?
C6A C2A H2A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C2A C6A C1A 120.0 . . ?
C2A C6A H6A 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O13 H13A O11 0.87 2.25 3.061(18) 154.6 . yes
O13 H13A O12 0.87 2.40 2.965(18) 123.3 . yes
O13 H13B O14 0.87 1.86 2.665(14) 152.4 . yes
O1 H1 O9 0.861(14) 1.82(10) 2.489(17) 134(11) 7_554 yes
O5 H5 N1 0.80 2.17 2.95(3) 163.2 2_445 yes
N7 H7 O15 0.98 1.66 2.63(2) 166.7 7_554 yes
N7 H7 O17 0.98 2.47 3.14(2) 125.5 7_554 yes
N7 H7 N8 0.98 2.31 3.22(3) 155.0 7_554 yes
O14 H14 O3 0.86 2.08 2.681(13) 126.8 . yes
O14 H14 O4 0.86 2.39 3.21(3) 160.4 . yes

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 O7 C15 C10 -18(2) . . . . ?
Dy1 O7 C15 C14 162.0(13) . . . . ?
Dy1 O2 C24 N3 -16(2) . . . . ?
Dy1 O2 C24 C23 165.9(11) . . . . ?
Dy1 O6 C8 N1 27(3) . . . . ?
Dy1 O6 C8 C7 -156.2(18) . . . . ?
Dy1 O3 C27 C28 -141.7(17) . . . . ?
Dy1 O3 C27 C26 40(3) . . . . ?
Dy1 O17 N8 O16 -17(2) 7_554 . . . ?
Dy1 O17 N8 O15 170.9(12) 7_554 . . . ?
Dy1 N2 N1 C8 -18(2) . . . . ?
Dy1 N2 C9 C10 15(4) . . . . ?
Dy1 N4 C25 C26 -14(3) . . . . ?
Dy2 O11 C47 C46 -174.9(15) . . . . ?
Dy2 O11 C47 C42 8(4) . . . . ?
Dy2 O7 C15 C10 -168.2(13) . . . . ?
Dy2 O7 C15 C14 11(2) . . . . ?
Dy2 O10 C40 N5 -12(3) . . . . ?
Dy2 O10 C40 C39 170.6(12) . . . . ?
Dy2 O16 N8 O15 -154.2(14) 7_554 . . . ?
Dy2 O16 N8 O17 32(3) 7_554 . . . ?
Dy2 O2 C24 N3 -155.6(15) . . . . ?
Dy2 O2 C24 C23 26.3(19) . . . . ?
Dy2 O8 C14 C15 -21.3(19) . . . . ?
Dy2 O8 C14 C13 159.7(15) . . . . ?
Dy2 O1 C23 C24 19.5(19) . . . . ?
Dy2 O1 C23 C17 -97.9(14) . . . . ?
Dy2 N6 N5 C40 5(2) . . . . ?
Dy2 N6 C41 C42 1(4) . . . . ?
Dy3 O10 C40 N5 -151(2) . . . . ?
Dy3 O10 C40 C39 31(2) . . . . ?
Dy3 O16 N8 O15 -3.8(15) . . . . ?
Dy3 O16 N8 O17 -177.1(13) . . . . ?
Dy3 O9 C39 C33 -120.6(14) . . . . ?
Dy3 O9 C39 C40 4(2) . . . . ?
Dy3 O15 N8 O16 3.5(14) . . . . ?
Dy3 O15 N8 O17 176.4(16) . . . . ?
O11 C47 C46 O12 8(3) . . . . ?
O11 C47 C46 C45 -179(2) . . . . ?
O11 C47 C42 C41 -4(4) . . . . ?
O11 C47 C42 C43 179(2) . . . . ?
O7 C15 C10 C11 179.4(18) . . . . ?
O7 C15 C10 C9 -13(3) . . . . ?
O7 C15 C14 O8 7(2) . . . . ?
O7 C15 C14 C13 -174.2(18) . . . . ?
O2 C24 C23 O1 -28(2) . . . . ?
O2 C24 C23 C17 91.3(17) . . . . ?
O9 C39 C33 C38 -126.0(14) . . . . ?
O9 C39 C33 C34 54.6(18) . . . . ?
O9 C39 C40 O10 -22(2) . . . . ?
O9 C39 C40 N5 159.7(18) . . . . ?
O6 C8 C7 O5 159(2) . . . . ?
O6 C8 C7 C1 -54(4) . . . . ?
O6 C8 C7 C1A -34(4) . . . . ?
O3 C27 C28 O4 1(3) . . . . ?
O3 C27 C28 C29 179(2) . . . . ?
O3 C27 C26 C25 8(3) . . . . ?
O3 C27 C26 C31 179.2(17) . . . . ?
O8 C14 C13 C12 174.5(16) . . . . ?
O1 C23 C17 C22 42.8(19) . . . . ?
O1 C23 C17 C18 -138.9(13) . . . . ?
O4 C28 C29 C30 177(2) . . . . ?
O5 C7 C1 C2 62(4) . . . . ?
O5 C7 C1 C6 -115(4) . . . . ?
O5 C7 C1A C3A 60(6) . . . . ?
O5 C7 C1A C6A -114(4) . . . . ?
N6 N5 C40 O10 4(3) . . . . ?
N6 N5 C40 C39 -178.3(16) . . . . ?
N5 N6 C41 C42 179(3) . . . . ?
N3 N4 C25 C26 172.1(17) . . . . ?
N3 C24 C23 O1 154.1(17) . . . . ?
N3 C24 C23 C17 -87(2) . . . . ?
N2 N1 C8 O6 -5(3) . . . . ?
N2 N1 C8 C7 178(2) . . . . ?
N1 N2 C9 C10 -178(2) . . . . ?
N1 C8 C7 O5 -24(3) . . . . ?
N1 C8 C7 C1 123(3) . . . . ?
N1 C8 C7 C1A 143(3) . . . . ?
N4 N3 C24 O2 -2(3) . . . . ?
N4 N3 C24 C23 175.9(15) . . . . ?
C15 C10 C11 C12 -6(3) . . . . ?
C15 C10 C9 N2 13(3) . . . . ?
C15 C14 C13 C12 -4(3) . . . . ?
C10 C15 C14 O8 -173.6(14) . . . . ?
C10 C15 C14 C13 5(3) . . . . ?
C10 C11 C12 C13 7(3) . . . . ?
C39 C33 C38 C37 -179.4(16) . . . . ?
C39 C33 C34 C35 179.4(16) . . . . ?
C14 C15 C10 C11 0(3) . . . . ?
C14 C15 C10 C9 167.4(17) . . . . ?
C14 C13 C12 C11 -2(3) . . . . ?
C11 C10 C9 N2 -178(2) . . . . ?
C33 C39 C40 O10 103(2) . . . . ?
C33 C39 C40 N5 -75(2) . . . . ?
C33 C38 C37 C36 0.0 . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C38 C37 C36 C35 0.0 . . . . ?
C37 C36 C35 C34 0.0 . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
C24 N3 N4 Dy1 18.1(19) . . . . ?
C24 N3 N4 C25 -167.1(17) . . . . ?
C24 C23 C17 C22 -75.6(19) . . . . ?
C24 C23 C17 C18 102.7(17) . . . . ?
C9 N2 N1 C8 172(2) . . . . ?
C9 C10 C11 C12 -173.6(19) . . . . ?
C47 C42 C41 N6 0(4) . . . . ?
C47 C42 C43 C44 -1(4) . . . . ?
C27 C28 C29 C30 -2(4) . . . . ?
C27 C26 C25 N4 -17(3) . . . . ?
C27 C26 C31 C30 5(3) . . . . ?
C45 C44 C43 C42 0(5) . . . . ?
C46 C47 C42 C41 179(2) . . . . ?
C46 C47 C42 C43 2(3) . . . . ?
C46 C45 C44 C43 -1(5) . . . . ?
C42 C47 C46 O12 -175.2(19) . . . . ?
C42 C47 C46 C45 -2(3) . . . . ?
C28 C27 C26 C25 -170.8(19) . . . . ?
C28 C27 C26 C31 1(3) . . . . ?
C28 C29 C30 C31 7(4) . . . . ?
C40 C39 C33 C38 115.1(14) . . . . ?
C40 C39 C33 C34 -64.3(19) . . . . ?
C26 C27 C28 O4 179.3(19) . . . . ?
C26 C27 C28 C29 -2(3) . . . . ?
C26 C31 C30 C29 -9(3) . . . . ?
C8 C7 C1 C2 -77(3) . . . . ?
C8 C7 C1 C6 105(3) . . . . ?
C8 C7 C1A C3A -102(4) . . . . ?
C8 C7 C1A C6A 84(3) . . . . ?
C48 O12 C46 C47 169(2) . . . . ?
C48 O12 C46 C45 -4(3) . . . . ?
C41 N6 N5 C40 -173(2) . . . . ?
C41 C42 C43 C44 -178(3) . . . . ?
C25 C26 C31 C30 177(2) . . . . ?
C31 C26 C25 N4 171.3(19) . . . . ?
C44 C45 C46 O12 173(3) . . . . ?
C44 C45 C46 C47 1(4) . . . . ?
C16 O8 C14 C15 170.0(16) . . . . ?
C16 O8 C14 C13 -9(2) . . . . ?
C43 C42 C41 N6 177(3) . . . . ?
C23 C17 C18 C19 -178.3(15) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C21 C22 C17 C23 178.3(15) . . . . ?
C21 C22 C17 C18 0.0 . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C32 O4 C28 C27 -158(2) . . . . ?
C32 O4 C28 C29 24(4) . . . . ?
C53 N7 C49 C50 67(4) . . . . ?
C53 N7 C51 C52 -176(2) . . . . ?
C49 N7 C53 C54 65(3) . . . . ?
C49 N7 C51 C52 -51(3) . . . . ?
C51 N7 C53 C54 -170(2) . . . . ?
C51 N7 C49 C50 -58(4) . . . . ?
C7 C1 C2 C3 -177(4) . . . . ?
C7 C1 C6 C5 177(4) . . . . ?
C7 C1A C3A C4A -174(5) . . . . ?
C7 C1A C6A C2A 175(4) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C1A C3A C4A C5A 0.0 . . . . ?
C3A C1A C6A C2A 0.0 . . . . ?
C3A C4A C5A C2A 0.0 . . . . ?
C4A C5A C2A C6A 0.0 . . . . ?
C5A C2A C6A C1A 0.0 . . . . ?
C6A C1A C3A C4A 0.0 . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 1 0 1.019
0 2 0 1.440
1 2 0 1.611
0 1 1 1.331
1 1 1 1.514
0 2 1 1.825
0 0 2 2.240

_platon_squeeze_details          
;
TITL 2a        P 42 21 2    R = 0.09
CELL   28.2725   28.2725   18.1870     90.00     90.00     90.00
SPGR P42212
# Solvent Accessible Volume =      3468
# Electrons Found in S.A.V. =      1409
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.962 0.249 0.563 !       5.34 eA-3
C102 0.542 0.803 0.990 !       5.21 eA-3
C103 0.163 0.451 0.006 !       5.13 eA-3
C104 0.881 0.446 0.900 !       3.57 eA-3
C105 0.860 0.479 0.781 !       3.52 eA-3
C106 1.000 1.001 0.030 !       3.44 eA-3
Q107 0.315 0.415 0.574 !       3.32 eA-3
C108 0.413 0.945 0.310 !       3.29 eA-3
C109 0.045 0.375 0.338 !       3.19 eA-3
C110 0.632 0.981 0.042 !       3.13 eA-3
C111 0.140 0.500 0.468 !       3.06 eA-3
C112 0.570 0.108 0.684 !       3.00 eA-3
C113 0.978 0.602 0.954 !       2.94 eA-3
C114 0.404 0.992 0.244 !       2.92 eA-3
C115 0.984 0.672 0.948 !       2.80 eA-3
Q116 0.031 0.008 0.917 !       2.78 eA-3
Q117 1.000 1.004 0.922 !       2.77 eA-3
C118 0.882 0.575 0.798 !       2.69 eA-3
C119 0.885 0.577 0.829 !       2.68 eA-3
C120 0.462 0.221 0.966 !       2.68 eA-3
Q121 0.775 0.638 0.106 !       2.63 eA-3
C122 0.062 0.577 0.638 !       2.62 eA-3
Q123 0.612 0.659 0.972 !       2.62 eA-3
C124 0.436 0.007 0.049 !       2.57 eA-3
C125 0.585 0.042 0.261 !       2.56 eA-3
C126 0.072 0.477 0.200 !       2.49 eA-3
C127 0.010 0.374 0.333 !       2.49 eA-3
C128 0.041 0.508 0.106 !       2.41 eA-3
C129 0.540 0.111 0.732 !       2.38 eA-3
C130 0.474 0.948 0.542 !       2.27 eA-3
C131 0.041 0.375 0.233 !       2.26 eA-3
C132 0.539 0.121 0.692 !       2.26 eA-3
C133 0.131 0.415 0.768 !       2.23 eA-3
C134 0.885 0.443 0.368 !       2.23 eA-3
C135 0.514 0.884 0.513 !       2.22 eA-3
C136 0.601 0.968 0.862 !       2.22 eA-3
C137 0.436 0.049 0.611 !       2.21 eA-3
C138 0.970 0.536 0.968 !       2.21 eA-3
C139 0.100 0.614 0.332 !       2.17 eA-3
C140 0.545 0.079 0.512 !       2.14 eA-3
Q141 0.796 0.764 0.783 !       2.13 eA-3
C142 0.040 0.507 0.547 !       2.13 eA-3
C143 0.593 0.946 0.843 !       2.12 eA-3
Q144 0.304 0.920 0.486 !       2.11 eA-3
C145 0.966 0.374 0.267 !       2.09 eA-3
C146 0.477 0.049 0.639 !       2.09 eA-3
C147 0.543 0.036 0.419 !       2.07 eA-3
C148 0.376 0.970 0.731 !       2.05 eA-3
C149 0.875 0.543 0.742 !       2.03 eA-3
Q150 0.437 0.227 0.016 !       2.03 eA-3
C151 0.915 0.453 0.941 !       2.02 eA-3
C152 0.610 0.092 0.703 !       2.02 eA-3
C153 0.531 0.059 0.559 !       2.01 eA-3
C154 1.002 0.510 0.765 !       2.01 eA-3
C155 0.108 0.441 0.123 !       2.00 eA-3
C156 0.439 0.054 0.671 !       1.97 eA-3
C157 0.883 0.497 0.737 !       1.97 eA-3
C158 0.510 0.882 0.131 !       1.94 eA-3
C159 0.978 0.474 0.063 !       1.93 eA-3
C160 0.045 0.446 0.156 !       1.93 eA-3
C161 0.383 1.001 0.986 !       1.92 eA-3
Q162 0.603 0.913 0.611 !       1.92 eA-3
C163 0.910 0.535 0.454 !       1.92 eA-3
C164 0.406 0.903 0.720 !       1.90 eA-3
Q165 0.673 0.232 0.917 !       1.89 eA-3
C166 0.507 0.166 0.481 !       1.89 eA-3
C167 0.998 0.506 0.310 !       1.88 eA-3
Q168 0.844 0.117 0.072 !       1.88 eA-3
Q169 0.938 0.573 0.750 !       1.88 eA-3
Q170 0.413 0.382 0.425 !       1.87 eA-3
C171 0.882 0.482 0.278 !       1.87 eA-3
C172 0.040 0.548 0.375 !       1.87 eA-3
Q173 0.792 0.141 0.388 !       1.86 eA-3
C174 0.037 0.506 0.410 !       1.85 eA-3
C175 0.444 0.009 0.917 !       1.84 eA-3
C176 1.002 0.513 0.217 !       1.84 eA-3
C177 0.039 0.478 0.062 !       1.84 eA-3
C178 0.514 0.894 0.103 !       1.84 eA-3
C179 0.998 0.507 0.109 !       1.82 eA-3
C180 0.470 0.977 0.352 !       1.81 eA-3
C181 0.576 0.972 0.225 !       1.81 eA-3
C182 0.537 0.008 0.022 !       1.81 eA-3
Q183 0.912 0.478 0.234 !       1.80 eA-3
Q184 0.538 0.850 0.480 !       1.80 eA-3
C185 0.017 0.708 0.579 !       1.80 eA-3
Q186 0.533 0.140 0.464 !       1.79 eA-3
Q187 0.423 0.105 0.746 !       1.77 eA-3
C188 0.476 0.969 0.384 !       1.76 eA-3
C189 0.882 0.486 0.935 !       1.75 eA-3
C190 0.353 0.066 0.627 !       1.75 eA-3
Q191 0.382 0.040 0.907 !       1.73 eA-3
C192 0.469 0.107 0.845 !       1.73 eA-3
C193 0.602 0.976 0.605 !       1.73 eA-3
C194 0.318 0.981 0.543 !       1.73 eA-3
Q195 0.738 0.563 0.012 !       1.73 eA-3
C196 0.920 0.411 0.347 !       1.73 eA-3
C197 0.043 0.572 0.756 !       1.72 eA-3
C198 0.514 0.101 0.492 !       1.71 eA-3
C199 0.046 0.480 0.817 !       1.71 eA-3
;
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 40 22 ' '
2 0.000 0.500 0.568 1692 698 ' '
3 0.500 1.000 0.430 1691 694 ' '
4 0.500 0.500 0.500 40 22 ' '

_platon_squeeze_void_probe_radius 1.20

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.151
_oxdiff_exptl_absorpt_empirical_full_min 0.913
####################################################################### 
# 
# 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_2b_sq
_database_code_depnum_ccdc_archive 'CCDC 1954821'
loop_
_audit_author_name
_audit_author_address
'Ge Li'
;Lanzhou University
China
;
_audit_update_record             
;
2020-06-25 deposited with the CCDC.	2020-07-10 downloaded from the CCDC.
;
_audit_creation_date             2020-06-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C96 H86 Dy5 N14 O32, 2(C6 H16 N), H2 O, 2(C2 H3 N), N O3'
_chemical_formula_sum            'C112 H126 Dy5 N19 O36'
_chemical_formula_weight         3126.81
_chemical_absolute_configuration ad
_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 0.0181 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'
Dy Dy -9.8046 9.8477 '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      tetragonal
_space_group_IT_number           94
_space_group_name_H-M_alt        'P 42 21 2'
_space_group_name_Hall           'P 4n 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'

_cell_length_a                   28.2054(4)
_cell_length_b                   28.2054(4)
_cell_length_c                   18.1449(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14435.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14866
_cell_measurement_temperature    120
_cell_measurement_theta_max      70.1710
_cell_measurement_theta_min      3.3170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.212
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6196
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49240
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.397
_diffrn_reflns_theta_min         2.896
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00 -23.00   0.50    6.00    --    0.00 -57.00 -90.00   54
  2  ω    -87.00   3.00   0.50    6.00    --    0.00 -57.00-150.00  180
  3  ω    127.00 170.00   0.50   33.00    --   95.80  61.00-180.00   86
  4  ω     68.00  94.00   0.50   33.00    --   95.80  61.00-180.00   52
  5  ω     67.00 184.00   0.50   33.00    --   95.80  45.00 -30.00  234
  6  ω     51.00 125.00   0.50   33.00    --   95.80 -61.00 120.00  148
  7  ω     85.00 160.00   0.50   33.00    --   95.80  45.00   0.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0463139000
_diffrn_orient_matrix_UB_12      -0.0224386000
_diffrn_orient_matrix_UB_13      0.0284621000
_diffrn_orient_matrix_UB_21      -0.0184987000
_diffrn_orient_matrix_UB_22      0.0494945000
_diffrn_orient_matrix_UB_23      0.0214086000
_diffrn_orient_matrix_UB_31      -0.0222955000
_diffrn_orient_matrix_UB_32      0.0053980000
_diffrn_orient_matrix_UB_33      -0.0770640000
_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 (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.768
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.930
_reflns_number_gt                9369
_reflns_number_total             14157
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.377
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Flack x determined using 3060 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         14157
_refine_ls_number_restraints     201
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      0.969
_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)+(0.1024P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1661
_refine_special_details          
;
The structure was solved and refined using the OLEX2 program suite , equipped with ShelXT and ShelXL program . Least-squares refinement routines were performed in refinement. All the hydrogen atoms on carbon atoms were placed in calculated positions, and their coordinates and displacement parameters were constrained to ride on the carrier atom. Hydrogen atoms on methyl groups were refined with a riding rotating model. Hydrogen atoms of hydroxyls and water molecules were located from difference density maps.
In compouned 2a and 2b, the hydrogen atom on N is determined not only by the Q peak, but also by the C-O bond and the C-N bond length to determine whether the amide group has removed the hydrogen on an N atom. In terms of the C-N bond length, each nitrogen atom loses one hydrogen. Hydrogen on O9 atom is also removed due to hydrogen bond. In each asymmetric unit, N atom contributes 3 negative charges to the host molecule, phenol hydroxyl contributes 3 negative charges, coordinated nitro contributes 1 negative charge, ionized hydroxyl contributes 1 negative charge, and 2.5 dy contributes 7.5 positive charges. To sum up, in each asymmetric unit, the main molecule has 0.5 negative charges. In the guest part, one molecule of protonated triethylamine and 0.5 molecule of nitrate can be identified. At this point, the molecule is electrically neutral.The benzene ring at one end was treated by disorder refinement. Free water molecules were also identified. At this time, there are still large voids in the crystal, and the Q peak in the voids is not enough to be identified as atoms, so SQUEEZE (a part of PLATON)  is used to deduct the solvent molecules in the voids. As the result, about 83 eletrons per asymmetry unit were omitted by SQUEEZE.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O18-N10 = N10-O19
 1.2 with sigma of 0.02
 N10-O20
 1.2 with sigma of 0.02
 O18-O19
 2.2 with sigma of 0.02
 O20-O19
 2.2 with sigma of 0.02
 O18-O20
 2.2 with sigma of 0.02
 C1-C7 = C7-C1A
 1.4 with sigma of 0.02
 H50C-H19_$1
 2.2 with sigma of 0.02
 O1-H1
 0.85 with sigma of 0.01
 C23-H1
 1.887167 with sigma of 0.02
 Dy2-H1
 3.070849 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C4A) \\sim
Ueq, Uanis(C5A) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2A) \\sim Ueq,
Uanis(C1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C5, C4, C3, C2, C1, C6, C7, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N10, O19, O18, O20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, C1, C2, C3, C4, C5A, C4A, C5, C6, C3A, C6A, C2A, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C50, C49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H7B)=Sof(C1A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5AA)=
 Sof(C2A)=Sof(H2A)=Sof(C6A)=Sof(H6A)=1-FVAR(1)
 Sof(H7A)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(H5A)=Sof(C6)=Sof(H6)=FVAR(1)
 Fixed Sof: O19(0.5) O18(0.5) N10(0.5) O20(0.5)
6.a Riding coordinates:
 O13(H13A,H13B), O5(H5), O14(H14)
6.b Ternary CH refined with riding coordinates:
 N7(H7), C39(H39), C23(H23), C7(H7A), C7(H7B)
6.c Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C49(H49A,H49B), C51(H51A,H51B)
6.d Aromatic/amide H refined with riding coordinates:
 C11(H11), C38(H38), C37(H37), C36(H36), C35(H35), C34(H34), C9(H9), C13(H13),
 C45(H45), C12(H12), C41(H41), C25(H25), C31(H31), C44(H44), C29(H29), C43(H43),
  C30(H30), C19(H19), C20(H20), C21(H21), C22(H22), C18(H18), C2(H2), C3(H3),
 C4(H4), C5(H5A), C6(H6), C3A(H3A), C4A(H4A), C5A(H5AA), C2A(H2A), C6A(H6A)
6.e Fitted hexagon refined as free rotating group:
 C33(C38,C37,C36,C35,C34), C19(C20,C21,C22,C17,C18), C1(C2,C3,C4,C5,C6),
 C1A(C3A,C4A,C5A,C2A,C6A)
6.f Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C16(H16A,H16B,H16C), C32(H32A,H32B,H32C), C50(H50A,H50B,
 H50C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.62239(3) 0.64961(3) 0.77788(4) 0.0708(2) Uani 1 1 d . . . . .
Dy2 Dy 0.74287(3) 0.67422(3) 0.69769(4) 0.0726(2) Uani 1 1 d D . . . .
Dy3 Dy 0.70753(3) 0.70753(3) 0.500000 0.0765(3) Uani 1 2 d S T P . .
O11 O 0.7730(3) 0.6648(3) 0.8088(4) 0.081(2) Uani 1 1 d . . . . .
O7 O 0.6901(3) 0.6097(3) 0.7263(4) 0.0674(19) Uani 1 1 d . . . . .
O10 O 0.7703(3) 0.6835(3) 0.5775(4) 0.074(2) Uani 1 1 d . . . . .
O16 O 0.6772(3) 0.6836(3) 0.3880(4) 0.074(2) Uani 1 1 d . . . . .
O2 O 0.6801(3) 0.7082(3) 0.7624(4) 0.072(2) Uani 1 1 d . . . . .
O9 O 0.7788(3) 0.7193(4) 0.4469(4) 0.088(3) Uani 1 1 d . . . . .
O12 O 0.7679(4) 0.6533(4) 0.9505(4) 0.088(3) Uani 1 1 d . . . . .
O13 O 0.6794(3) 0.6341(3) 0.8730(4) 0.080(2) Uani 1 1 d . . . . .
H13A H 0.705222 0.650158 0.865197 0.121 Uiso 1 1 d R U . . .
H13B H 0.673142 0.629938 0.919427 0.121 Uiso 1 1 d R U . . .
O6 O 0.5418(3) 0.6294(4) 0.7463(5) 0.078(2) Uani 1 1 d . . . . .
O15 O 0.7007(3) 0.6247(3) 0.4572(4) 0.081(2) Uani 1 1 d . . . . .
O3 O 0.5797(3) 0.6539(3) 0.8827(4) 0.076(2) Uani 1 1 d . . . . .
O8 O 0.7771(3) 0.5945(3) 0.6792(4) 0.077(2) Uani 1 1 d . . . . .
O1 O 0.7369(3) 0.7595(3) 0.6822(4) 0.081(2) Uani 1 1 d D . . . .
H1 H 0.743(4) 0.7767(14) 0.644(3) 0.122 Uiso 1 1 d D U . . .
O17 O 0.6709(3) 0.6096(3) 0.3444(4) 0.075(2) Uani 1 1 d . . . . .
O4 O 0.5220(5) 0.6089(5) 0.9713(6) 0.130(5) Uani 1 1 d . . . . .
O5 O 0.4654(5) 0.5440(5) 0.8266(9) 0.142(5) Uani 1 1 d . . . . .
H5 H 0.453399 0.517993 0.812280 0.212 Uiso 1 1 d R U . . .
N6 N 0.8278(4) 0.6950(5) 0.6853(5) 0.088(3) Uani 1 1 d . . . . .
N5 N 0.8453(4) 0.7086(5) 0.6141(5) 0.090(3) Uani 1 1 d . . . . .
N3 N 0.6251(4) 0.7681(4) 0.7663(6) 0.082(3) Uani 1 1 d . . . . .
N2 N 0.6044(4) 0.5632(4) 0.7737(6) 0.076(3) Uani 1 1 d . . . . .
N7 N 0.5320(5) 0.6918(6) 0.5344(7) 0.110(5) Uani 1 1 d . . . . .
H7 H 0.566507 0.695541 0.545266 0.132 Uiso 1 1 calc R U . . .
N1 N 0.5557(4) 0.5528(5) 0.7819(7) 0.096(3) Uani 1 1 d . . . . .
N4 N 0.5958(4) 0.7323(4) 0.7953(6) 0.074(3) Uani 1 1 d . . . . .
N8 N 0.6828(5) 0.6381(5) 0.3942(6) 0.095(4) Uani 1 1 d . . . . .
C15 C 0.7073(4) 0.5668(5) 0.7356(6) 0.071(3) Uani 1 1 d . . . . .
C10 C 0.6817(5) 0.5259(5) 0.7649(7) 0.079(3) Uani 1 1 d . . . . .
C39 C 0.8225(5) 0.7140(6) 0.4824(7) 0.082(4) Uani 1 1 d . . . . .
H39 H 0.839559 0.745068 0.481159 0.098 Uiso 1 1 calc R U . . .
C14 C 0.7540(5) 0.5571(5) 0.7157(6) 0.076(3) Uani 1 1 d . . . . .
C11 C 0.7046(6) 0.4835(5) 0.7756(8) 0.087(4) Uani 1 1 d . . . . .
H11 H 0.687304 0.457322 0.794649 0.104 Uiso 1 1 calc R U . . .
C33 C 0.8536(4) 0.6770(4) 0.4476(5) 0.087(4) Uani 1 1 d G . . . .
C38 C 0.8989(4) 0.6889(4) 0.4238(7) 0.118(6) Uani 1 1 d G . . . .
H38 H 0.910638 0.720125 0.431259 0.142 Uiso 1 1 calc R U . . .
C37 C 0.9270(3) 0.6552(6) 0.3891(8) 0.131(7) Uani 1 1 d G . . . .
H37 H 0.957991 0.663293 0.372877 0.157 Uiso 1 1 calc R U . . .
C36 C 0.9098(5) 0.6095(5) 0.3783(8) 0.147(8) Uani 1 1 d G . . . .
H36 H 0.929073 0.586431 0.354564 0.176 Uiso 1 1 calc R U . . .
C35 C 0.8645(6) 0.5976(4) 0.4021(8) 0.131(7) Uani 1 1 d G . . . .
H35 H 0.852803 0.566400 0.394634 0.157 Uiso 1 1 calc R U . . .
C34 C 0.8364(4) 0.6314(5) 0.4367(7) 0.116(6) Uani 1 1 d G . . . .
H34 H 0.805450 0.623233 0.453016 0.140 Uiso 1 1 calc R U . . .
C24 C 0.6660(5) 0.7512(5) 0.7528(6) 0.071(3) Uani 1 1 d . . . . .
C9 C 0.6323(5) 0.5273(5) 0.7756(8) 0.080(3) Uani 1 1 d . . . . .
H9 H 0.617670 0.497689 0.785676 0.096 Uiso 1 1 calc R U . . .
C47 C 0.8122(5) 0.6714(5) 0.8437(7) 0.076(3) Uani 1 1 d . . . . .
C13 C 0.7766(5) 0.5150(5) 0.7283(7) 0.084(4) Uani 1 1 d . . . . .
H13 H 0.809098 0.511375 0.715708 0.101 Uiso 1 1 calc R U . . .
C27 C 0.5390(5) 0.6741(6) 0.8958(6) 0.079(4) Uani 1 1 d . . . . .
C45 C 0.8512(6) 0.6713(6) 0.9637(8) 0.104(5) Uani 1 1 d . . . . .
H45 H 0.849990 0.667760 1.015755 0.124 Uiso 1 1 calc R U . . .
C46 C 0.8117(5) 0.6647(5) 0.9236(7) 0.084(4) Uani 1 1 d . . . . .
C42 C 0.8552(5) 0.6854(6) 0.8124(7) 0.090(4) Uani 1 1 d . . . . .
C28 C 0.5060(6) 0.6500(7) 0.9438(8) 0.098(5) Uani 1 1 d . . . . .
C40 C 0.8120(5) 0.7013(5) 0.5635(6) 0.081(4) Uani 1 1 d . . . . .
C26 C 0.5242(5) 0.7187(6) 0.8677(8) 0.083(4) Uani 1 1 d . . . . .
C12 C 0.7523(7) 0.4780(6) 0.7591(7) 0.099(5) Uani 1 1 d . . . . .
H12 H 0.767878 0.448880 0.769149 0.118 Uiso 1 1 calc R U . . .
C8 C 0.5276(5) 0.5905(7) 0.7684(10) 0.101(5) Uani 1 1 d . . . . .
C48 C 0.7620(6) 0.6545(7) 1.0296(6) 0.099(5) Uani 1 1 d . . . . .
H48A H 0.728478 0.649549 1.041866 0.148 Uiso 1 1 calc R U . . .
H48B H 0.772256 0.685386 1.048541 0.148 Uiso 1 1 calc R U . . .
H48C H 0.781100 0.629388 1.052137 0.148 Uiso 1 1 calc R U . . .
C41 C 0.8596(6) 0.6962(7) 0.7334(7) 0.104(5) Uani 1 1 d . . . . .
H41 H 0.890251 0.705137 0.716892 0.125 Uiso 1 1 calc R U . . .
C25 C 0.5578(6) 0.7467(6) 0.8248(8) 0.092(4) Uani 1 1 d . . . . .
H25 H 0.550328 0.779309 0.818449 0.111 Uiso 1 1 calc R U . . .
C31 C 0.4802(6) 0.7365(7) 0.8843(9) 0.101(5) Uani 1 1 d . . . . .
H31 H 0.471307 0.766602 0.865380 0.121 Uiso 1 1 calc R U . . .
C44 C 0.8937(7) 0.6831(8) 0.9301(8) 0.122(6) Uani 1 1 d . . . . .
H44 H 0.921754 0.686013 0.958837 0.147 Uiso 1 1 calc R U . . .
C16 C 0.8209(5) 0.5850(6) 0.6442(8) 0.091(4) Uani 1 1 d . . . . .
H16A H 0.828846 0.611247 0.610938 0.136 Uiso 1 1 calc R U . . .
H16B H 0.818464 0.555557 0.615893 0.136 Uiso 1 1 calc R U . . .
H16C H 0.845837 0.581774 0.681524 0.136 Uiso 1 1 calc R U . . .
C29 C 0.4623(5) 0.6697(8) 0.9590(8) 0.101(5) Uani 1 1 d . . . . .
H29 H 0.441380 0.653825 0.991782 0.121 Uiso 1 1 calc R U . . .
C43 C 0.8954(6) 0.6905(7) 0.8572(8) 0.115(6) Uani 1 1 d . . . . .
H43 H 0.924581 0.699479 0.835232 0.138 Uiso 1 1 calc R U . . .
C30 C 0.4487(6) 0.7118(8) 0.9276(9) 0.102(5) Uani 1 1 d . . . . .
H30 H 0.417627 0.723794 0.935628 0.123 Uiso 1 1 calc R U . . .
C23 C 0.7033(5) 0.7851(5) 0.7262(6) 0.079(3) Uani 1 1 d D . . . .
H23 H 0.687934 0.809879 0.694917 0.095 Uiso 1 1 calc R U . . .
C19 C 0.7361(5) 0.8765(3) 0.8705(7) 0.166(10) Uani 1 1 d G . . . .
H19 H 0.728522 0.908330 0.882809 0.199 Uiso 1 1 calc R U . . .
C20 C 0.7674(5) 0.8509(5) 0.9144(5) 0.122(6) Uani 1 1 d G . . . .
H20 H 0.781192 0.865232 0.956565 0.146 Uiso 1 1 calc R U . . .
C21 C 0.7784(4) 0.8043(4) 0.8964(5) 0.111(6) Uani 1 1 d G . . . .
H21 H 0.799825 0.786759 0.926359 0.133 Uiso 1 1 calc R U . . .
C22 C 0.7582(4) 0.7832(3) 0.8347(5) 0.098(4) Uani 1 1 d G . . . .
H22 H 0.765790 0.751384 0.822397 0.117 Uiso 1 1 calc R U . . .
C17 C 0.7269(4) 0.8088(4) 0.7908(4) 0.093(4) Uani 1 1 d G . . . .
C18 C 0.7159(4) 0.8555(4) 0.8088(6) 0.124(6) Uani 1 1 d G . . . .
H18 H 0.694486 0.872953 0.778845 0.149 Uiso 1 1 calc R U . . .
C32 C 0.5005(8) 0.5900(9) 1.0349(11) 0.152(8) Uani 1 1 d . . . . .
H32A H 0.468984 0.577778 1.022389 0.228 Uiso 1 1 calc R U . . .
H32B H 0.497443 0.614948 1.072222 0.228 Uiso 1 1 calc R U . . .
H32C H 0.520089 0.564207 1.054374 0.228 Uiso 1 1 calc R U . . .
C53 C 0.5078(6) 0.7018(9) 0.6021(9) 0.124(7) Uani 1 1 d . . . . .
H53A H 0.516902 0.678043 0.639612 0.149 Uiso 1 1 calc R U . . .
H53B H 0.473153 0.699517 0.594225 0.149 Uiso 1 1 calc R U . . .
C49 C 0.5218(7) 0.7245(8) 0.4709(12) 0.140(8) Uani 1 1 d . . . . .
H49A H 0.524631 0.757748 0.487659 0.168 Uiso 1 1 calc R U . . .
H49B H 0.545568 0.719206 0.431633 0.168 Uiso 1 1 calc R U . . .
C50 C 0.4743(8) 0.7168(13) 0.4408(13) 0.213(16) Uani 1 1 d . . . . .
H50A H 0.465909 0.683217 0.445502 0.320 Uiso 1 1 calc R U . . .
H50B H 0.473891 0.725890 0.388716 0.320 Uiso 1 1 calc R U . . .
H50C H 0.451410 0.736106 0.468122 0.320 Uiso 1 1 calc DR U . . .
C51 C 0.5253(7) 0.6411(9) 0.5138(12) 0.139(8) Uani 1 1 d . . . . .
H51A H 0.490957 0.634575 0.508651 0.166 Uiso 1 1 calc R U . . .
H51B H 0.537538 0.620832 0.554117 0.166 Uiso 1 1 calc R U . . .
C52 C 0.5504(8) 0.6273(9) 0.4415(12) 0.157(9) Uani 1 1 d . . . . .
H52A H 0.533236 0.640942 0.399638 0.235 Uiso 1 1 calc R U . . .
H52B H 0.551106 0.592697 0.436828 0.235 Uiso 1 1 calc R U . . .
H52C H 0.582956 0.639532 0.442074 0.235 Uiso 1 1 calc R U . . .
C7 C 0.4745(5) 0.5840(7) 0.7809(11) 0.119(5) Uani 1 1 d D . . . .
H7A H 0.467229 0.610857 0.815123 0.143 Uiso 0.697(19) 1 calc R U P A 1
H7B H 0.472110 0.607915 0.821477 0.143 Uiso 0.303(19) 1 calc R U P A 2
C54 C 0.5203(9) 0.7518(11) 0.6302(13) 0.170(10) Uani 1 1 d . . . . .
H54A H 0.554122 0.753216 0.642292 0.255 Uiso 1 1 calc R U . . .
H54B H 0.501554 0.758897 0.674287 0.255 Uiso 1 1 calc R U . . .
H54C H 0.513146 0.775196 0.591751 0.255 Uiso 1 1 calc R U . . .
C1 C 0.4484(9) 0.5960(11) 0.7201(12) 0.150(9) Uani 0.697(19) 1 d DG U P A 1
C2 C 0.4496(9) 0.5632(8) 0.6629(16) 0.165(10) Uani 0.697(19) 1 d G U P A 1
H2 H 0.468765 0.535577 0.667098 0.198 Uiso 0.697(19) 1 calc R U P A 1
C3 C 0.4228(10) 0.5707(10) 0.5997(13) 0.173(11) Uani 0.697(19) 1 d G U P A 1
H3 H 0.423649 0.548292 0.560694 0.207 Uiso 0.697(19) 1 calc R U P A 1
C4 C 0.3948(10) 0.6111(12) 0.5937(13) 0.197(12) Uani 0.697(19) 1 d G U P A 1
H4 H 0.376507 0.616242 0.550462 0.237 Uiso 0.697(19) 1 calc R U P A 1
C5 C 0.3936(10) 0.6439(10) 0.6508(18) 0.199(12) Uani 0.697(19) 1 d G U P A 1
H5A H 0.374481 0.671476 0.646636 0.239 Uiso 0.697(19) 1 calc R U P A 1
C6 C 0.4204(11) 0.6363(10) 0.7140(14) 0.185(11) Uani 0.697(19) 1 d G U P A 1
H6 H 0.419597 0.658761 0.753042 0.222 Uiso 0.697(19) 1 calc R U P A 1
O14 O 0.6318(3) 0.6318(3) 1.000000 0.083(3) Uani 1 2 d S T P . .
H14 H 0.603684 0.629260 0.982540 0.125 Uiso 1 1 d R U . . .
N9 N 0.8389(9) 0.5420(7) 1.0083(13) 0.166(8) Uani 1 1 d . . . . .
C56 C 0.7568(7) 0.5408(7) 0.9353(11) 0.118(6) Uani 1 1 d . . . . .
H56A H 0.756108 0.567322 0.900338 0.178 Uiso 1 1 calc R U . . .
H56B H 0.730988 0.544398 0.970937 0.178 Uiso 1 1 calc R U . . .
H56C H 0.753012 0.510912 0.908509 0.178 Uiso 1 1 calc R U . . .
C55 C 0.8002(12) 0.5407(7) 0.9724(14) 0.142(9) Uani 1 1 d . . . . .
O19 O 0.3285(15) 0.6719(14) 0.841(2) 0.232(18) Uani 0.5 1 d D . P B -1
O18 O 0.3672(10) 0.6067(10) 0.8716(13) 0.169(12) Uani 0.5 1 d D . P B -1
N10 N 0.3401(18) 0.6413(16) 0.886(2) 0.25(3) Uani 0.5 1 d D . P B -1
O20 O 0.3307(18) 0.6473(17) 0.9528(19) 0.28(2) Uani 0.5 1 d D . P B -1
C1A C 0.4435(12) 0.6115(11) 0.7264(17) 0.086(9) Uani 0.303(19) 1 d DG U P A 2
C3A C 0.4189(14) 0.5981(9) 0.6634(19) 0.107(12) Uani 0.303(19) 1 d G U P A 2
H3A H 0.421246 0.566515 0.645609 0.128 Uiso 0.303(19) 1 calc R U P A 2
C4A C 0.3909(13) 0.6309(12) 0.6265(17) 0.110(12) Uani 0.303(19) 1 d G U P A 2
H4A H 0.374015 0.621761 0.583432 0.131 Uiso 0.303(19) 1 calc R U P A 2
C5A C 0.3874(11) 0.6771(11) 0.6525(18) 0.091(11) Uani 0.303(19) 1 d G U P A 2
H5AA H 0.368259 0.699564 0.627295 0.109 Uiso 0.303(19) 1 calc R U P A 2
C2A C 0.4121(12) 0.6905(9) 0.7155(18) 0.096(11) Uani 0.303(19) 1 d G U P A 2
H2A H 0.409736 0.722124 0.733335 0.115 Uiso 0.303(19) 1 calc R U P A 2
C6A C 0.4401(11) 0.6577(12) 0.7525(15) 0.092(10) Uani 0.303(19) 1 d G U P A 2
H6A H 0.456967 0.666879 0.795514 0.111 Uiso 0.303(19) 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
Dy1 O7 2.406(8) . ?
Dy1 O2 2.336(7) . ?
Dy1 O13 2.399(8) . ?
Dy1 O6 2.412(8) . ?
Dy1 O3 2.253(7) . ?
Dy1 O17 2.327(7) 7_556 ?
Dy1 N2 2.491(11) . ?
Dy1 N4 2.471(10) . ?
Dy2 O11 2.204(7) . ?
Dy2 O7 2.407(8) . ?
Dy2 O10 2.329(7) . ?
Dy2 O16 2.285(8) 7_556 ?
Dy2 O2 2.331(9) . ?
Dy2 O8 2.470(9) . ?
Dy2 O1 2.427(9) . ?
Dy2 N6 2.478(11) . ?
Dy3 O10 2.361(8) 7_556 ?
Dy3 O10 2.361(8) . ?
Dy3 O16 2.306(7) . ?
Dy3 O16 2.306(7) 7_556 ?
Dy3 O9 2.255(9) . ?
Dy3 O9 2.255(9) 7_556 ?
Dy3 O15 2.471(9) 7_556 ?
Dy3 O15 2.471(9) . ?
O11 C47 1.288(14) . ?
O7 C15 1.314(15) . ?
O10 C40 1.305(16) . ?
O16 N8 1.296(15) . ?
O2 C24 1.289(15) . ?
O9 C39 1.398(16) . ?
O12 C46 1.366(16) . ?
O12 C48 1.447(14) . ?
O13 H13A 0.8684 . ?
O13 H13B 0.8696 . ?
O6 C8 1.235(18) . ?
O15 N8 1.305(14) . ?
O3 C27 1.304(15) . ?
O8 C14 1.404(16) . ?
O8 C16 1.415(16) . ?
O1 H1 0.856(13) . ?
O1 C23 1.434(16) . ?
O17 N8 1.257(14) . ?
O4 C28 1.34(2) . ?
O4 C32 1.41(2) . ?
O5 H5 0.8471 . ?
O5 C7 1.42(2) . ?
N6 N5 1.434(14) . ?
N6 C41 1.251(17) . ?
N5 C40 1.330(17) . ?
N3 N4 1.407(15) . ?
N3 C24 1.272(17) . ?
N2 N1 1.412(15) . ?
N2 C9 1.282(16) . ?
N7 H7 1.0000 . ?
N7 C53 1.43(2) . ?
N7 C49 1.50(2) . ?
N7 C51 1.49(3) . ?
N1 C8 1.35(2) . ?
N4 C25 1.266(17) . ?
C15 C10 1.462(18) . ?
C15 C14 1.394(18) . ?
C10 C11 1.371(19) . ?
C10 C9 1.407(19) . ?
C39 H39 1.0000 . ?
C39 C33 1.502(17) . ?
C39 C40 1.542(16) . ?
C14 C13 1.369(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.39(2) . ?
C33 C38 1.3900 . ?
C33 C34 1.3900 . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C34 1.3900 . ?
C34 H34 0.9500 . ?
C24 C23 1.503(18) . ?
C9 H9 0.9500 . ?
C47 C46 1.462(17) . ?
C47 C42 1.396(19) . ?
C13 H13 0.9500 . ?
C13 C12 1.37(2) . ?
C27 C28 1.45(2) . ?
C27 C26 1.42(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.344(19) . ?
C45 C44 1.39(2) . ?
C42 C41 1.471(18) . ?
C42 C43 1.40(2) . ?
C28 C29 1.38(2) . ?
C26 C25 1.46(2) . ?
C26 C31 1.37(2) . ?
C12 H12 0.9500 . ?
C8 C7 1.53(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C41 H41 0.9500 . ?
C25 H25 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.38(2) . ?
C44 H44 0.9500 . ?
C44 C43 1.34(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.37(2) . ?
C43 H43 0.9500 . ?
C30 H30 0.9500 . ?
C23 H23 1.0000 . ?
C23 C17 1.506(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C19 C18 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.54(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.46(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.54(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C7 H7A 1.0000 . ?
C7 H7B 1.0000 . ?
C7 C1 1.37(2) . ?
C7 C1A 1.53(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5A 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
O14 H14 0.8582 . ?
O14 H14 0.8581 7_557 ?
N9 C55 1.27(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C55 1.39(4) . ?
O19 N10 1.23(2) . ?
O18 N10 1.27(2) . ?
N10 O20 1.25(2) . ?
C1A C3A 1.3900 . ?
C1A C6A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A H5AA 0.9500 . ?
C5A C2A 1.3900 . ?
C2A H2A 0.9500 . ?
C2A C6A 1.3900 . ?
C6A H6A 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
O7 Dy1 O6 123.0(3) . . ?
O7 Dy1 N2 72.1(3) . . ?
O7 Dy1 N4 137.1(3) . . ?
O2 Dy1 O7 74.4(3) . . ?
O2 Dy1 O13 75.4(3) . . ?
O2 Dy1 O6 142.7(3) . . ?
O2 Dy1 N2 146.1(3) . . ?
O2 Dy1 N4 63.8(3) . . ?
O13 Dy1 O7 70.2(3) . . ?
O13 Dy1 O6 139.4(3) . . ?
O13 Dy1 N2 88.9(3) . . ?
O13 Dy1 N4 106.5(3) . . ?
O6 Dy1 N2 64.5(3) . . ?
O6 Dy1 N4 88.2(4) . . ?
O3 Dy1 O7 141.0(3) . . ?
O3 Dy1 O2 115.8(3) . . ?
O3 Dy1 O13 76.2(3) . . ?
O3 Dy1 O6 73.1(3) . . ?
O3 Dy1 O17 135.0(3) . 7_556 ?
O3 Dy1 N2 88.2(3) . . ?
O3 Dy1 N4 71.3(3) . . ?
O17 Dy1 O7 82.7(3) 7_556 . ?
O17 Dy1 O2 79.1(3) 7_556 . ?
O17 Dy1 O13 146.8(3) 7_556 . ?
O17 Dy1 O6 71.9(3) 7_556 . ?
O17 Dy1 N2 101.1(3) 7_556 . ?
O17 Dy1 N4 80.3(3) 7_556 . ?
N4 Dy1 N2 150.0(4) . . ?
O11 Dy2 O7 87.1(3) . . ?
O11 Dy2 O10 137.9(3) . . ?
O11 Dy2 O16 155.4(3) . 7_556 ?
O11 Dy2 O2 83.2(3) . . ?
O11 Dy2 O8 82.1(3) . . ?
O11 Dy2 O1 104.6(3) . . ?
O11 Dy2 N6 74.8(3) . . ?
O7 Dy2 O8 65.4(3) . . ?
O7 Dy2 O1 137.0(3) . . ?
O7 Dy2 N6 142.8(4) . . ?
O10 Dy2 O7 119.5(3) . . ?
O10 Dy2 O2 132.7(3) . . ?
O10 Dy2 O8 81.1(3) . . ?
O10 Dy2 O1 78.7(3) . . ?
O10 Dy2 N6 64.3(3) . . ?
O16 Dy2 O7 73.9(3) 7_556 . ?
O16 Dy2 O10 66.5(3) 7_556 . ?
O16 Dy2 O2 76.8(3) 7_556 . ?
O16 Dy2 O8 103.1(3) 7_556 . ?
O16 Dy2 O1 80.5(3) 7_556 . ?
O16 Dy2 N6 129.6(3) 7_556 . ?
O2 Dy2 O7 74.5(3) . . ?
O2 Dy2 O8 137.7(3) . . ?
O2 Dy2 O1 66.3(3) . . ?
O2 Dy2 N6 133.1(3) . . ?
O8 Dy2 N6 79.9(4) . . ?
O1 Dy2 O8 156.0(3) . . ?
O1 Dy2 N6 79.7(4) . . ?
O10 Dy3 O10 141.8(4) 7_556 . ?
O10 Dy3 O15 88.5(3) 7_556 7_556 ?
O10 Dy3 O15 88.5(3) . . ?
O10 Dy3 O15 120.0(3) 7_556 . ?
O10 Dy3 O15 120.0(3) . 7_556 ?
O16 Dy3 O10 136.0(3) . . ?
O16 Dy3 O10 65.7(3) . 7_556 ?
O16 Dy3 O10 136.0(3) 7_556 7_556 ?
O16 Dy3 O10 65.7(3) 7_556 . ?
O16 Dy3 O16 124.0(4) . 7_556 ?
O16 Dy3 O15 54.3(3) 7_556 7_556 ?
O16 Dy3 O15 54.3(3) . . ?
O16 Dy3 O15 84.4(3) . 7_556 ?
O16 Dy3 O15 84.4(3) 7_556 . ?
O9 Dy3 O10 83.8(3) . 7_556 ?
O9 Dy3 O10 68.2(3) . . ?
O9 Dy3 O10 68.2(3) 7_556 7_556 ?
O9 Dy3 O10 83.8(3) 7_556 . ?
O9 Dy3 O16 133.8(3) . 7_556 ?
O9 Dy3 O16 89.9(3) . . ?
O9 Dy3 O16 133.8(3) 7_556 . ?
O9 Dy3 O16 89.9(3) 7_556 7_556 ?
O9 Dy3 O9 85.3(5) 7_556 . ?
O9 Dy3 O15 171.8(3) 7_556 . ?
O9 Dy3 O15 94.3(3) 7_556 7_556 ?
O9 Dy3 O15 171.8(3) . 7_556 ?
O9 Dy3 O15 94.3(3) . . ?
O15 Dy3 O15 87.2(4) . 7_556 ?
C47 O11 Dy2 139.8(8) . . ?
Dy1 O7 Dy2 102.8(3) . . ?
C15 O7 Dy1 132.3(7) . . ?
C15 O7 Dy2 119.7(7) . . ?
Dy2 O10 Dy3 109.9(3) . . ?
C40 O10 Dy2 121.7(7) . . ?
C40 O10 Dy3 116.7(7) . . ?
Dy2 O16 Dy3 113.5(4) 7_556 . ?
N8 O16 Dy2 141.9(7) . 7_556 ?
N8 O16 Dy3 99.6(7) . . ?
Dy2 O2 Dy1 107.4(3) . . ?
C24 O2 Dy1 117.8(8) . . ?
C24 O2 Dy2 123.6(7) . . ?
C39 O9 Dy3 125.0(7) . . ?
C46 O12 C48 117.0(10) . . ?
Dy1 O13 H13A 110.5 . . ?
Dy1 O13 H13B 125.9 . . ?
H13A O13 H13B 113.5 . . ?
C8 O6 Dy1 116.1(10) . . ?
N8 O15 Dy3 91.7(8) . . ?
C27 O3 Dy1 130.4(7) . . ?
C14 O8 Dy2 116.0(7) . . ?
C14 O8 C16 118.4(11) . . ?
C16 O8 Dy2 125.0(8) . . ?
Dy2 O1 H1 130(3) . . ?
C23 O1 Dy2 118.7(7) . . ?
C23 O1 H1 106(3) . . ?
N8 O17 Dy1 130.9(8) . 7_556 ?
C28 O4 C32 119.2(16) . . ?
C7 O5 H5 125.5 . . ?
N5 N6 Dy2 118.5(7) . . ?
C41 N6 Dy2 129.4(9) . . ?
C41 N6 N5 112.1(11) . . ?
C40 N5 N6 109.8(10) . . ?
C24 N3 N4 109.5(11) . . ?
N1 N2 Dy1 113.4(9) . . ?
C9 N2 Dy1 130.3(9) . . ?
C9 N2 N1 115.6(12) . . ?
C53 N7 H7 105.9 . . ?
C53 N7 C49 116.5(17) . . ?
C53 N7 C51 110.1(16) . . ?
C49 N7 H7 105.9 . . ?
C51 N7 H7 105.9 . . ?
C51 N7 C49 111.9(16) . . ?
C8 N1 N2 113.0(12) . . ?
N3 N4 Dy1 116.9(8) . . ?
C25 N4 Dy1 127.9(11) . . ?
C25 N4 N3 115.2(12) . . ?
O16 N8 O15 114.3(11) . . ?
O17 N8 O16 122.6(11) . . ?
O17 N8 O15 123.1(13) . . ?
O7 C15 C10 126.3(11) . . ?
O7 C15 C14 119.7(12) . . ?
C14 C15 C10 114.0(12) . . ?
C11 C10 C15 120.5(12) . . ?
C11 C10 C9 118.1(13) . . ?
C9 C10 C15 121.1(13) . . ?
O9 C39 H39 108.6 . . ?
O9 C39 C33 113.3(11) . . ?
O9 C39 C40 107.2(10) . . ?
C33 C39 H39 108.6 . . ?
C33 C39 C40 110.6(12) . . ?
C40 C39 H39 108.6 . . ?
C15 C14 O8 114.5(12) . . ?
C13 C14 O8 121.0(12) . . ?
C13 C14 C15 124.6(13) . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.5(14) . . ?
C12 C11 H11 119.2 . . ?
C38 C33 C39 120.0(9) . . ?
C38 C33 C34 120.0 . . ?
C34 C33 C39 120.0(9) . . ?
C33 C38 H38 120.0 . . ?
C33 C38 C37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
O2 C24 C23 115.2(12) . . ?
N3 C24 O2 127.5(12) . . ?
N3 C24 C23 117.3(13) . . ?
N2 C9 C10 128.8(12) . . ?
N2 C9 H9 115.6 . . ?
C10 C9 H9 115.6 . . ?
O11 C47 C46 117.4(11) . . ?
O11 C47 C42 126.0(11) . . ?
C42 C47 C46 116.6(11) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.8(14) . . ?
C12 C13 H13 120.1 . . ?
O3 C27 C28 118.1(14) . . ?
O3 C27 C26 125.5(12) . . ?
C26 C27 C28 116.4(13) . . ?
C46 C45 H45 119.6 . . ?
C46 C45 C44 120.8(14) . . ?
C44 C45 H45 119.6 . . ?
O12 C46 C47 113.1(10) . . ?
C45 C46 O12 126.1(12) . . ?
C45 C46 C47 120.8(13) . . ?
C47 C42 C41 121.8(12) . . ?
C47 C42 C43 119.7(12) . . ?
C43 C42 C41 118.5(14) . . ?
O4 C28 C27 114.6(13) . . ?
O4 C28 C29 125.0(16) . . ?
C29 C28 C27 120.4(17) . . ?
O10 C40 N5 124.1(10) . . ?
O10 C40 C39 116.6(11) . . ?
N5 C40 C39 119.2(12) . . ?
C27 C26 C25 118.8(12) . . ?
C31 C26 C27 120.7(15) . . ?
C31 C26 C25 120.4(15) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(14) . . ?
C13 C12 H12 120.3 . . ?
O6 C8 N1 124.5(14) . . ?
O6 C8 C7 118.3(17) . . ?
N1 C8 C7 117.2(15) . . ?
O12 C48 H48A 109.5 . . ?
O12 C48 H48B 109.5 . . ?
O12 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N6 C41 C42 128.0(14) . . ?
N6 C41 H41 116.0 . . ?
C42 C41 H41 116.0 . . ?
N4 C25 C26 127.0(15) . . ?
N4 C25 H25 116.5 . . ?
C26 C25 H25 116.5 . . ?
C26 C31 H31 119.2 . . ?
C26 C31 C30 121.7(17) . . ?
C30 C31 H31 119.2 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 C45 120.1(15) . . ?
C43 C44 H44 120.0 . . ?
O8 C16 H16A 109.5 . . ?
O8 C16 H16B 109.5 . . ?
O8 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.0(16) . . ?
C30 C29 H29 119.5 . . ?
C42 C43 H43 119.0 . . ?
C44 C43 C42 121.9(16) . . ?
C44 C43 H43 119.0 . . ?
C31 C30 H30 120.2 . . ?
C29 C30 C31 119.6(16) . . ?
C29 C30 H30 120.2 . . ?
O1 C23 C24 108.8(10) . . ?
O1 C23 H23 108.8 . . ?
O1 C23 C17 111.4(11) . . ?
C24 C23 H23 108.8 . . ?
C24 C23 C17 110.1(10) . . ?
C17 C23 H23 108.8 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C17 120.0 . . ?
C17 C22 H22 120.0 . . ?
C22 C17 C23 119.7(9) . . ?
C18 C17 C23 120.3(9) . . ?
C18 C17 C22 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
O4 C32 H32A 109.5 . . ?
O4 C32 H32B 109.5 . . ?
O4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N7 C53 H53A 109.5 . . ?
N7 C53 H53B 109.5 . . ?
N7 C53 C54 110.8(19) . . ?
H53A C53 H53B 108.1 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
N7 C49 H49A 109.3 . . ?
N7 C49 H49B 109.3 . . ?
H49A C49 H49B 107.9 . . ?
C50 C49 N7 111.7(18) . . ?
C50 C49 H49A 109.3 . . ?
C50 C49 H49B 109.3 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N7 C51 H51A 108.9 . . ?
N7 C51 H51B 108.9 . . ?
N7 C51 C52 113.4(17) . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O5 C7 C8 111.0(14) . . ?
O5 C7 H7A 101.7 . . ?
O5 C7 H7B 95.5 . . ?
O5 C7 C1A 132.5(18) . . ?
C8 C7 H7A 101.7 . . ?
C8 C7 H7B 95.5 . . ?
C8 C7 C1A 114(2) . . ?
C1 C7 O5 124.6(18) . . ?
C1 C7 C8 112.2(19) . . ?
C1 C7 H7A 101.7 . . ?
C1A C7 H7B 95.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C7 C1 C2 115(2) . . ?
C7 C1 C6 125(2) . . ?
C2 C1 C6 120.0 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
H14 O14 H14 88.8 . 7_557 ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
N9 C55 C56 177(3) . . ?
O19 N10 O18 124(3) . . ?
O19 N10 O20 119(3) . . ?
O20 N10 O18 115(3) . . ?
C3A C1A C7 133(2) . . ?
C3A C1A C6A 120.0 . . ?
C6A C1A C7 107(2) . . ?
C1A C3A H3A 120.0 . . ?
C4A C3A C1A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5AA 120.0 . . ?
C2A C5A C4A 120.0 . . ?
C2A C5A H5AA 120.0 . . ?
C5A C2A H2A 120.0 . . ?
C5A C2A C6A 120.0 . . ?
C6A C2A H2A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C2A C6A C1A 120.0 . . ?
C2A C6A H6A 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O13 H13A O11 0.87 2.21 3.012(12) 153.9 . yes
O13 H13A O12 0.87 2.35 2.916(12) 122.9 . yes
O13 H13B O14 0.87 1.87 2.668(9) 151.7 . yes
N7 H7 O15 1.00 1.65 2.632(16) 167.0 7_556 yes
N7 H7 O17 1.00 2.44 3.158(14) 128.1 7_556 yes
N7 H7 N8 1.00 2.33 3.273(19) 157.4 7_556 yes
O14 H14 O3 0.86 2.06 2.661(9) 127.0 . yes
O14 H14 O4 0.86 2.38 3.209(17) 161.2 . yes

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 O7 C15 C10 19.3(16) . . . . ?
Dy1 O7 C15 C14 -161.7(8) . . . . ?
Dy1 O2 C24 N3 16.8(16) . . . . ?
Dy1 O2 C24 C23 -166.6(7) . . . . ?
Dy1 O6 C8 N1 -27(2) . . . . ?
Dy1 O6 C8 C7 153.7(13) . . . . ?
Dy1 O3 C27 C28 141.1(10) . . . . ?
Dy1 O3 C27 C26 -40.0(18) . . . . ?
Dy1 O17 N8 O16 12.6(19) 7_556 . . . ?
Dy1 O17 N8 O15 -169.3(8) 7_556 . . . ?
Dy1 N2 N1 C8 18.7(15) . . . . ?
Dy1 N2 C9 C10 -15(2) . . . . ?
Dy1 N4 C25 C26 12(2) . . . . ?
Dy2 O11 C47 C46 171.6(10) . . . . ?
Dy2 O11 C47 C42 -7(2) . . . . ?
Dy2 O7 C15 C10 169.1(9) . . . . ?
Dy2 O7 C15 C14 -11.9(13) . . . . ?
Dy2 O10 C40 N5 11.1(19) . . . . ?
Dy2 O10 C40 C39 -169.2(9) . . . . ?
Dy2 O16 N8 O15 152.6(9) 7_556 . . . ?
Dy2 O16 N8 O17 -29(2) 7_556 . . . ?
Dy2 O2 C24 N3 155.9(10) . . . . ?
Dy2 O2 C24 C23 -27.4(13) . . . . ?
Dy2 O8 C14 C15 20.9(12) . . . . ?
Dy2 O8 C14 C13 -160.2(10) . . . . ?
Dy2 O1 C23 C24 -21.3(12) . . . . ?
Dy2 O1 C23 C17 100.2(9) . . . . ?
Dy2 N6 N5 C40 -8.3(16) . . . . ?
Dy2 N6 C41 C42 0(3) . . . . ?
Dy3 O10 C40 N5 150.6(12) . . . . ?
Dy3 O10 C40 C39 -29.8(15) . . . . ?
Dy3 O16 N8 O15 1.9(11) . . . . ?
Dy3 O16 N8 O17 -179.9(11) . . . . ?
Dy3 O9 C39 C33 119.5(9) . . . . ?
Dy3 O9 C39 C40 -2.7(16) . . . . ?
Dy3 O15 N8 O16 -1.7(11) . . . . ?
Dy3 O15 N8 O17 -180.0(11) . . . . ?
O11 C47 C46 O12 -2(2) . . . . ?
O11 C47 C46 C45 -179.7(15) . . . . ?
O11 C47 C42 C41 3(3) . . . . ?
O11 C47 C42 C43 -178.9(16) . . . . ?
O7 C15 C10 C11 -176.5(12) . . . . ?
O7 C15 C10 C9 10.2(19) . . . . ?
O7 C15 C14 O8 -6.5(15) . . . . ?
O7 C15 C14 C13 174.5(12) . . . . ?
O2 C24 C23 O1 30.3(13) . . . . ?
O2 C24 C23 C17 -92.1(13) . . . . ?
O9 C39 C33 C38 123.8(10) . . . . ?
O9 C39 C33 C34 -53.8(13) . . . . ?
O9 C39 C40 O10 21.2(18) . . . . ?
O9 C39 C40 N5 -159.1(13) . . . . ?
O6 C8 C7 O5 -162.0(16) . . . . ?
O6 C8 C7 C1 54(3) . . . . ?
O6 C8 C7 C1A 34(3) . . . . ?
O3 C27 C28 O4 1.3(19) . . . . ?
O3 C27 C28 C29 -179.4(13) . . . . ?
O3 C27 C26 C25 -5(2) . . . . ?
O3 C27 C26 C31 179.1(13) . . . . ?
O8 C14 C13 C12 -175.3(11) . . . . ?
O1 C23 C17 C22 -47.8(12) . . . . ?
O1 C23 C17 C18 135.2(9) . . . . ?
O4 C28 C29 C30 -179.1(16) . . . . ?
O5 C7 C1 C2 -64(3) . . . . ?
O5 C7 C1 C6 113(2) . . . . ?
O5 C7 C1A C3A -58(4) . . . . ?
O5 C7 C1A C6A 118(3) . . . . ?
N6 N5 C40 O10 -1(2) . . . . ?
N6 N5 C40 C39 179.1(13) . . . . ?
N5 N6 C41 C42 179.0(17) . . . . ?
N3 N4 C25 C26 -171.0(12) . . . . ?
N3 C24 C23 O1 -152.7(11) . . . . ?
N3 C24 C23 C17 84.9(14) . . . . ?
N2 N1 C8 O6 5(2) . . . . ?
N2 N1 C8 C7 -175.8(14) . . . . ?
N1 N2 C9 C10 175.9(14) . . . . ?
N1 C8 C7 O5 18(2) . . . . ?
N1 C8 C7 C1 -126(2) . . . . ?
N1 C8 C7 C1A -145(2) . . . . ?
N4 N3 C24 O2 0.6(17) . . . . ?
N4 N3 C24 C23 -176.0(9) . . . . ?
C15 C10 C11 C12 0(2) . . . . ?
C15 C10 C9 N2 -12(2) . . . . ?
C15 C14 C13 C12 4(2) . . . . ?
C10 C15 C14 O8 172.6(9) . . . . ?
C10 C15 C14 C13 -6.3(17) . . . . ?
C10 C11 C12 C13 -3(2) . . . . ?
C39 C33 C38 C37 -177.6(11) . . . . ?
C39 C33 C34 C35 177.6(11) . . . . ?
C14 C15 C10 C11 4.5(17) . . . . ?
C14 C15 C10 C9 -168.9(12) . . . . ?
C14 C13 C12 C11 2(2) . . . . ?
C11 C10 C9 N2 174.8(15) . . . . ?
C33 C39 C40 O10 -102.7(14) . . . . ?
C33 C39 C40 N5 77.0(16) . . . . ?
C33 C38 C37 C36 0.0 . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C38 C37 C36 C35 0.0 . . . . ?
C37 C36 C35 C34 0.0 . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
C24 N3 N4 Dy1 -16.5(12) . . . . ?
C24 N3 N4 C25 166.1(11) . . . . ?
C24 C23 C17 C22 73.0(13) . . . . ?
C24 C23 C17 C18 -104.0(11) . . . . ?
C9 N2 N1 C8 -170.5(14) . . . . ?
C9 C10 C11 C12 173.6(14) . . . . ?
C47 C42 C41 N6 1(3) . . . . ?
C47 C42 C43 C44 -1(3) . . . . ?
C27 C28 C29 C30 2(2) . . . . ?
C27 C26 C25 N4 17(2) . . . . ?
C27 C26 C31 C30 -1(2) . . . . ?
C45 C44 C43 C42 -2(3) . . . . ?
C46 C47 C42 C41 -176.1(16) . . . . ?
C46 C47 C42 C43 2(2) . . . . ?
C46 C45 C44 C43 3(3) . . . . ?
C42 C47 C46 O12 177.0(13) . . . . ?
C42 C47 C46 C45 -1(2) . . . . ?
C28 C27 C26 C25 174.1(12) . . . . ?
C28 C27 C26 C31 -1.9(19) . . . . ?
C28 C29 C30 C31 -5(2) . . . . ?
C40 C39 C33 C38 -115.8(10) . . . . ?
C40 C39 C33 C34 66.6(13) . . . . ?
C26 C27 C28 O4 -177.7(13) . . . . ?
C26 C27 C28 C29 1(2) . . . . ?
C26 C31 C30 C29 4(2) . . . . ?
C8 C7 C1 C2 75(2) . . . . ?
C8 C7 C1 C6 -108(2) . . . . ?
C8 C7 C1A C3A 101(3) . . . . ?
C8 C7 C1A C6A -83(2) . . . . ?
C48 O12 C46 C47 -169.1(13) . . . . ?
C48 O12 C46 C45 9(2) . . . . ?
C41 N6 N5 C40 172.4(15) . . . . ?
C41 C42 C43 C44 177(2) . . . . ?
C25 C26 C31 C30 -176.8(14) . . . . ?
C31 C26 C25 N4 -167.3(14) . . . . ?
C44 C45 C46 O12 -179.5(17) . . . . ?
C44 C45 C46 C47 -2(3) . . . . ?
C16 O8 C14 C15 -167.8(11) . . . . ?
C16 O8 C14 C13 11.2(16) . . . . ?
C43 C42 C41 N6 -177.9(19) . . . . ?
C23 C17 C18 C19 177.0(10) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C21 C22 C17 C23 -177.0(10) . . . . ?
C21 C22 C17 C18 0.0 . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C32 O4 C28 C27 160.1(17) . . . . ?
C32 O4 C28 C29 -19(3) . . . . ?
C53 N7 C49 C50 -72(3) . . . . ?
C53 N7 C51 C52 -179.8(17) . . . . ?
C49 N7 C53 C54 -60(2) . . . . ?
C49 N7 C51 C52 49(2) . . . . ?
C51 N7 C53 C54 171.6(16) . . . . ?
C51 N7 C49 C50 55(3) . . . . ?
C7 C1 C2 C3 177(2) . . . . ?
C7 C1 C6 C5 -177(3) . . . . ?
C7 C1A C3A C4A 176(4) . . . . ?
C7 C1A C6A C2A -177(3) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C1A C3A C4A C5A 0.0 . . . . ?
C3A C1A C6A C2A 0.0 . . . . ?
C3A C4A C5A C2A 0.0 . . . . ?
C4A C5A C2A C6A 0.0 . . . . ?
C5A C2A C6A C1A 0.0 . . . . ?
C6A C1A C3A C4A 0.0 . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 37 13 ' '
2 0.000 0.500 0.785 1365 316 ' '
3 0.500 0.000 0.217 1366 317 ' '
4 0.500 0.500 0.500 37 13 ' '

_platon_squeeze_void_probe_radius 1.20
_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 2.066
_oxdiff_exptl_absorpt_empirical_full_min 0.430
####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1954845'
loop_
_audit_author_name
_audit_author_address
'Ge Li'
;Lanzhou University
China
;
_audit_update_record             
;
2020-06-25 deposited with the CCDC.	2020-07-10 downloaded from the CCDC.
;
_audit_creation_date             2020-06-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C96 H88 La3 N12 O24, 8(H2 O), N O2, 4(C2 H3 N)'
_chemical_formula_sum            'C104 H116 La3 N17 O34'
_chemical_formula_weight         2564.86
_chemical_absolute_configuration ad
_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 0.0181 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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   14.66180(10)
_cell_length_b                   26.22330(10)
_cell_length_c                   29.37640(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11294.66(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    94814
_cell_measurement_temperature    293
_cell_measurement_theta_max      74.1890
_cell_measurement_theta_min      2.948
_shelx_estimated_absorpt_T_max   0.455
_shelx_estimated_absorpt_T_min   0.377
_exptl_absorpt_coefficient_mu    9.335
_exptl_absorpt_correction_T_max  0.33280
_exptl_absorpt_correction_T_min  0.27431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5208
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            142478
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.113
_diffrn_reflns_theta_min         2.258
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     52.00  88.00   0.50    0.50    --    0.00  82.00-180.00   72
  2  ω     13.00  39.00   0.50    0.50    --    0.00  82.00-180.00   52
  3  ω    -16.00  43.00   0.50    0.50    --    0.00  38.00 120.00  118
  4  ω    -88.00 -62.00   0.50    0.50    --    0.00 -38.00-180.00   52
  5  ω     82.00 153.00   0.50    1.44    --   95.20  30.00  90.00  142
  6  ω      6.00 126.00   0.50    1.44    --   95.20 -82.00  30.00  240
  7  ω    100.00 185.00   0.50    1.44    --   95.20  30.00 120.00  170
  8  ω     52.00 109.00   0.50    1.44    --   95.20 -61.00  30.00  114
  9  ω    -63.00 -32.00   0.50    0.50    --    0.00 -57.00  30.00   62
 10  ω    -41.00  20.00   0.50    0.50    --    0.00 -82.00 -30.00  122
 11  ω    -48.00 -22.00   0.50    0.50    --    0.00 -38.00-120.00   52
 12  ω    -88.00 -26.00   0.50    0.50    --    0.00 -38.00-150.00  124
 13  ω    -30.00  20.00   0.50    0.50    --    0.00 -57.00  30.00  100
 14  ω     83.00 181.00   0.50    1.44    --   95.20  30.00 -30.00  196
 15  ω      7.00 120.00   0.50    1.44    --   95.20 -82.00 -90.00  226
 16  ω     17.00 108.00   0.50    1.44    --   95.20 -82.00-180.00  182
 17  ω    143.00 182.00   0.50    1.44    --   95.20  77.00-180.00   78
 18  ω     67.00 102.00   0.50    1.44    --   95.20  77.00-180.00   70
 19  ω     16.00  55.00   0.50    1.44    --   95.20 -45.00 120.00   78
 20  ω     89.00 114.00   0.50    1.44    --   95.20 -45.00 120.00   50
 21  ω     92.00 119.00   0.50    1.44    --   95.20 -15.00   0.00   54
 22  ω     16.00 102.00   0.50    1.44    --   95.20 -61.00 -90.00  172
 23  ω     95.00 124.00   0.50    1.44    --   95.20  61.00-180.00   58
 24  ω     25.00  70.00   0.50    1.44    --   95.20 -82.00 150.00   90
 25  ω    122.00 184.00   0.50    1.44    --   95.20  30.00  30.00  124
 26  ω     45.00  88.00   0.50    1.44    --   95.20 -15.00   0.00   86
 27  ω     11.00  37.00   0.50    1.44    --   95.20 -77.00  90.00   52
 28  ω     74.00 100.00   0.50    1.44    --   95.20 -77.00  90.00   52
 29  ω     80.00 183.00   0.50    1.44    --   95.20  30.00   0.00  206
 30  ω     34.00 111.00   0.50    1.44    --   95.20 -61.00-180.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0949074000
_diffrn_orient_matrix_UB_12      0.0038743000
_diffrn_orient_matrix_UB_13      -0.0222586000
_diffrn_orient_matrix_UB_21      -0.0160394000
_diffrn_orient_matrix_UB_22      -0.0571384000
_diffrn_orient_matrix_UB_23      0.0091603000
_diffrn_orient_matrix_UB_31      -0.0422225000
_diffrn_orient_matrix_UB_32      0.0130777000
_diffrn_orient_matrix_UB_33      0.0465723000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                21683
_reflns_number_total             22207
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS 2018/3 (Sheldrick, 2008)'
_refine_diff_density_max         2.290
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 
;
 Flack x determined using 9468 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0055(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1470
_refine_ls_number_reflns         22207
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0656P)²+19.5300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1028
_refine_special_details          
;
The structure was solved and refined using the OLEX2 program suite , equipped with ShelXT and ShelXL program . Least-squares refinement routines were performed in refinement. All the hydrogen atoms on carbon atoms were placed in calculated positions, and their coordinates and displacement parameters were constrained to ride on the carrier atom. Hydrogen atoms on methyl groups were refined with a riding rotating model. Hydrogen atoms of hydroxyls and water molecules were located from difference density maps.

In compound 1a and 1b, the hydrogen atom on N is determined not only by the Q peak, but also by the C-O bond and the C-N bond length to determine whether the amide group has removed the hydrogen on an N atom. Finally, it is determined that there are two N atoms on the host molecule to remove the protons. Because each of the phenolic hydroxyl groups on the six ligands removes one hydrogen, a total of six negative charges. Plus two negative charges of amide group, so the main molecule has a unit positive charge.

After the main molecular structure is determined, the free Q peak is identified as water molecule or acetonitrile molecule. Some water molecules with large displacement parameters were refined with partial occupancy in order to get acceptable displacement parameters. In addition, a nitro or nitroso group was identified to balance the charge.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups, All O(H,H)
  groups
2. Restrained distances
 O12-H12
 0.85 with sigma of 0.01
 O16-H16
 0.85 with sigma of 0.01
 C97A-N14A
 1.2 with sigma of 0.02
 C97A-C98
 1.5 with sigma of 0.02
 O28-N13 = N13-O29
 1.2 with sigma of 0.02
 C39-H12
 1.891536 with sigma of 0.02
 La1-H12
 3.253467 with sigma of 0.02
 C55-H16
 1.895934 with sigma of 0.02
 La3-H16
 3.163865 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C97) \\sim Ueq, Uanis(N14) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(N13)
\\sim Ueq, Uanis(O29) \\sim Ueq, Uanis(O36) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O28) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O31) \\sim Ueq, Uanis(O34) \\sim Ueq, Uanis(O36) \\sim Ueq, Uanis(O32)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N14, C97, C98
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N16, C101, C102
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O28, O29, N13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H98D)=Sof(H98E)=Sof(H98F)=Sof(C97A)=Sof(N14A)=1-FVAR(1)
 Sof(N14)=Sof(C97)=Sof(H98A)=Sof(H98B)=Sof(H98C)=FVAR(1)
 Fixed Sof: O31(0.75) H31A(0.75) H31B(0.75) O34(0.75) H34A(0.75) H34B(0.75)
 O36(0.5) H36A(0.5) H36B(0.5)
6.a Riding coordinates:
 O25(H25A,H25B), O26(H26A,H26B), O27(H27A,H27B), O31(H31A,H31B), O32(H32D,
 H32E), O33(H33A,H33B), O34(H34A,H34B), O35(H35A,H35B), O36(H36A,H36B),
 C98(H98A,H98B,H98C), C98(H98D,H98E,H98F)
6.b Ternary CH refined with riding coordinates:
 C9(H9), C24(H24A), C39(H39), C55(H55), C71(H71), C87(H87)
6.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4A), N10(H10), N12(H12A), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8A),
  C11(H11), C15(H15), C16(H16A), C17(H17), C19(H19), C20(H20A), C21(H21),
 C22(H22), C23(H23), C26(H26), C28(H28), C29(H29), C30(H30), C34(H34), C35(H35),
  C36(H36), C37(H37), C38(H38), C41(H41), C43(H43), C44(H44), C45(H45),
 C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C57(H57), C59(H59), C60(H60),
  C61(H61), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C73(H73),
 C77(H77), C78(H78), C79(H79), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86),
  C89(H89), C91(H91), C92(H92), C93(H93)
6.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C32(H32A,H32B,H32C), C48(H48A,H48B,H48C), C64(H64A,H64B,
 H64C), C80(H80A,H80B,H80C), C96(H96A,H96B,H96C), C100(H10A,H10B,H10C),
 C102(H10D,H10E,H10F), C104(H10G,H10H,H10I)
6.e Idealised tetrahedral OH refined as rotating group:
 O4(H4), O8(H8), O20(H20), O24(H24)
;
_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 -0.98904(2) -0.43442(2) -0.55946(2) 0.01690(8) Uani 1 1 d D . . . .
La2 La -0.93363(2) -0.45668(2) -0.68918(2) 0.01538(8) Uani 1 1 d . . . . .
La3 La -0.83404(2) -0.55183(2) -0.78071(2) 0.01588(8) Uani 1 1 d D . . . .
O1 O -0.9620(4) -0.28297(19) -0.47146(18) 0.0348(12) Uani 1 1 d . . . . .
O2 O -1.0013(4) -0.37594(18) -0.49568(15) 0.0288(11) Uani 1 1 d . . . . .
O3 O -1.0987(3) -0.51065(19) -0.55090(17) 0.0276(11) Uani 1 1 d . . . . .
O4 O -1.1419(5) -0.6134(2) -0.4742(2) 0.0538(18) Uani 1 1 d . . . . .
H4 H -1.109879 -0.639019 -0.473050 0.081 Uiso 1 1 calc R U . . .
O5 O -1.0548(3) -0.53673(17) -0.67968(15) 0.0231(9) Uani 1 1 d . . . . .
O6 O -0.9502(3) -0.50104(16) -0.61564(15) 0.0186(9) Uani 1 1 d . . . . .
O7 O -0.8295(4) -0.42256(18) -0.52325(18) 0.0294(11) Uani 1 1 d . . . . .
O8 O -0.7117(4) -0.4734(2) -0.42974(17) 0.0323(11) Uani 1 1 d . . . . .
H8 H -0.699151 -0.456640 -0.407006 0.048 Uiso 1 1 calc R U . . .
O9 O -0.7172(3) -0.49592(18) -0.82587(17) 0.0252(10) Uani 1 1 d . . . . .
O10 O -0.8211(3) -0.45681(16) -0.76147(15) 0.0205(9) Uani 1 1 d . . . . .
O11 O -0.8941(3) -0.39271(16) -0.62490(15) 0.0185(9) Uani 1 1 d . . . . .
O12 O -0.9898(3) -0.33335(16) -0.57085(15) 0.0222(9) Uani 1 1 d D . . . .
H12 H -0.991(4) -0.3139(10) -0.5470(9) 0.033 Uiso 1 1 d D U . . .
O13 O -1.1603(3) -0.40360(18) -0.56150(16) 0.0251(9) Uani 1 1 d . . . . .
O14 O -1.0676(3) -0.42089(17) -0.63687(16) 0.0228(9) Uani 1 1 d . . . . .
O15 O -0.9834(3) -0.50023(17) -0.76450(15) 0.0199(9) Uani 1 1 d . . . . .
O16 O -0.9229(3) -0.51002(19) -0.84745(16) 0.0255(10) Uani 1 1 d D . . . .
H16 H -0.935(4) -0.5274(17) -0.8716(12) 0.038 Uiso 1 1 d D U . . .
O17 O -0.7612(3) -0.46589(16) -0.65344(16) 0.0221(9) Uani 1 1 d . . . . .
O18 O -0.8464(3) -0.53583(16) -0.69825(14) 0.0183(9) Uani 1 1 d . . . . .
O19 O -0.9613(3) -0.61913(17) -0.79074(16) 0.0226(10) Uani 1 1 d . . . . .
O20 O -0.9884(4) -0.75261(18) -0.7786(2) 0.0328(11) Uani 1 1 d . . . . .
H20 H -1.016297 -0.774918 -0.792335 0.049 Uiso 1 1 calc R U . . .
O21 O -0.9596(4) -0.6039(2) -0.91219(17) 0.0305(11) Uani 1 1 d . . . . .
O22 O -0.8212(3) -0.58947(17) -0.85724(15) 0.0232(10) Uani 1 1 d . . . . .
O23 O -0.6720(3) -0.55188(17) -0.74479(15) 0.0236(9) Uani 1 1 d . . . . .
O24 O -0.5050(4) -0.6398(2) -0.7049(2) 0.0347(12) Uani 1 1 d . . . . .
H24 H -0.519677 -0.656408 -0.682371 0.052 Uiso 1 1 calc R U . . .
N1 N -1.0414(4) -0.4739(2) -0.47276(19) 0.0234(11) Uani 1 1 d . . . . .
N2 N -1.0736(4) -0.5233(2) -0.4759(2) 0.0296(13) Uani 1 1 d . . . . .
H2 H -1.074549 -0.543373 -0.452733 0.035 Uiso 1 1 calc R U . . .
N3 N -0.8815(4) -0.5170(2) -0.53132(18) 0.0196(11) Uani 1 1 d . . . . .
N4 N -0.8178(4) -0.5035(2) -0.49834(19) 0.0244(12) Uani 1 1 d . . . . .
H4A H -0.796059 -0.525379 -0.479403 0.029 Uiso 1 1 calc R U . . .
N5 N -0.8689(4) -0.3661(2) -0.71094(18) 0.0211(11) Uani 1 1 d . . . . .
N6 N -0.9000(4) -0.3285(2) -0.67973(18) 0.0218(11) Uani 1 1 d . . . . .
N7 N -1.0530(4) -0.4236(2) -0.78256(19) 0.0235(11) Uani 1 1 d . . . . .
N8 N -1.0702(4) -0.4186(2) -0.73507(19) 0.0239(11) Uani 1 1 d . . . . .
N9 N -0.8513(4) -0.6348(2) -0.7223(2) 0.0221(11) Uani 1 1 d . . . . .
N10 N -0.9003(4) -0.6754(2) -0.7415(2) 0.0246(12) Uani 1 1 d . . . . .
H10 H -0.894890 -0.706275 -0.732049 0.030 Uiso 1 1 calc R U . . .
N11 N -0.7127(4) -0.6335(2) -0.7934(2) 0.0229(12) Uani 1 1 d . . . . .
N12 N -0.6428(4) -0.6344(2) -0.7614(2) 0.0262(12) Uani 1 1 d . . . . .
H12A H -0.611216 -0.661461 -0.756432 0.031 Uiso 1 1 calc R U . . .
C1 C -0.9678(4) -0.5503(2) -0.6141(2) 0.0189(12) Uani 1 1 d . . . . .
C2 C -1.2320(6) -0.5967(3) -0.5424(3) 0.039(2) Uani 1 1 d . . . . .
C3 C -1.3058(7) -0.6175(4) -0.5204(4) 0.055(3) Uani 1 1 d . . . . .
H3 H -1.301241 -0.627623 -0.490130 0.066 Uiso 1 1 calc R U . . .
C4 C -0.6251(5) -0.4479(3) -0.4973(2) 0.0290(15) Uani 1 1 d . . . . .
C5 C -1.3892(7) -0.6232(5) -0.5443(5) 0.075(4) Uani 1 1 d . . . . .
H5 H -1.439362 -0.637467 -0.529637 0.090 Uiso 1 1 calc R U . . .
C6 C -1.3968(8) -0.6080(5) -0.5891(5) 0.075(4) Uani 1 1 d . . . . .
H6 H -1.451936 -0.611085 -0.604466 0.090 Uiso 1 1 calc R U . . .
C7 C -1.3225(8) -0.5884(6) -0.6104(4) 0.072(4) Uani 1 1 d . . . . .
H7 H -1.326743 -0.579176 -0.640893 0.087 Uiso 1 1 calc R U . . .
C8 C -1.2406(6) -0.5817(4) -0.5878(4) 0.053(3) Uani 1 1 d . . . . .
H8A H -1.191185 -0.567169 -0.602836 0.064 Uiso 1 1 calc R U . . .
C9 C -1.1394(6) -0.5928(3) -0.5190(3) 0.0375(19) Uani 1 1 d . . . . .
H9 H -1.095875 -0.612988 -0.536768 0.045 Uiso 1 1 calc R U . . .
C10 C -1.1032(5) -0.5384(3) -0.5167(3) 0.0267(14) Uani 1 1 d . . . . .
C11 C -1.0370(4) -0.4566(3) -0.4316(2) 0.0261(14) Uani 1 1 d . . . . .
H11 H -1.048695 -0.479522 -0.408146 0.031 Uiso 1 1 calc R U . . .
C12 C -1.0158(5) -0.4053(3) -0.4191(2) 0.0244(13) Uani 1 1 d . . . . .
C13 C -0.9982(5) -0.3670(3) -0.4524(2) 0.0237(13) Uani 1 1 d . . . . .
C14 C -0.9786(5) -0.3169(3) -0.4366(2) 0.0275(14) Uani 1 1 d . . . . .
C15 C -0.9790(5) -0.3050(3) -0.3911(3) 0.0317(16) Uani 1 1 d . . . . .
H15 H -0.965642 -0.271919 -0.381788 0.038 Uiso 1 1 calc R U . . .
C16 C -0.9998(6) -0.3428(3) -0.3583(2) 0.0345(17) Uani 1 1 d . . . . .
H16A H -1.001290 -0.334654 -0.327502 0.041 Uiso 1 1 calc R U . . .
C17 C -1.0179(5) -0.3919(3) -0.3726(3) 0.0321(16) Uani 1 1 d . . . . .
H17 H -1.031772 -0.416676 -0.351042 0.039 Uiso 1 1 calc R U . . .
C18 C -0.9297(8) -0.2339(3) -0.4587(3) 0.050(2) Uani 1 1 d . . . . .
H18A H -0.871151 -0.237205 -0.444323 0.075 Uiso 1 1 calc R U . . .
H18B H -0.971901 -0.218585 -0.437762 0.075 Uiso 1 1 calc R U . . .
H18C H -0.924197 -0.212864 -0.485247 0.075 Uiso 1 1 calc R U . . .
C19 C -0.6001(5) -0.4115(3) -0.5287(3) 0.0356(17) Uani 1 1 d . . . . .
H19 H -0.634514 -0.381913 -0.531549 0.043 Uiso 1 1 calc R U . . .
C20 C -0.5240(6) -0.4186(4) -0.5562(3) 0.049(2) Uani 1 1 d . . . . .
H20A H -0.507507 -0.394061 -0.577558 0.059 Uiso 1 1 calc R U . . .
C21 C -0.4725(6) -0.4632(5) -0.5513(3) 0.056(3) Uani 1 1 d . . . . .
H21 H -0.421180 -0.468357 -0.569313 0.067 Uiso 1 1 calc R U . . .
C22 C -0.4972(7) -0.4987(4) -0.5205(3) 0.052(2) Uani 1 1 d . . . . .
H22 H -0.462529 -0.528244 -0.517471 0.062 Uiso 1 1 calc R U . . .
C23 C -0.5732(6) -0.4919(4) -0.4933(3) 0.0407(19) Uani 1 1 d . . . . .
H23 H -0.589557 -0.516868 -0.472367 0.049 Uiso 1 1 calc R U . . .
C24 C -0.7110(5) -0.4414(3) -0.4681(2) 0.0273(14) Uani 1 1 d . . . . .
H24A H -0.715745 -0.405838 -0.458263 0.033 Uiso 1 1 calc R U . . .
C25 C -0.7926(5) -0.4546(3) -0.4979(2) 0.0225(13) Uani 1 1 d . . . . .
C26 C -0.8794(5) -0.5643(2) -0.5432(2) 0.0219(13) Uani 1 1 d . . . . .
H26 H -0.841773 -0.586778 -0.527536 0.026 Uiso 1 1 calc R U . . .
C27 C -0.9344(5) -0.5833(2) -0.5805(2) 0.0217(13) Uani 1 1 d . . . . .
C28 C -0.9492(5) -0.6361(3) -0.5837(2) 0.0276(15) Uani 1 1 d . . . . .
H28 H -0.923650 -0.657791 -0.562195 0.033 Uiso 1 1 calc R U . . .
C29 C -1.0011(6) -0.6559(3) -0.6184(3) 0.0319(16) Uani 1 1 d . . . . .
H29 H -1.011177 -0.690899 -0.620231 0.038 Uiso 1 1 calc R U . . .
C30 C -1.0385(5) -0.6232(3) -0.6507(3) 0.0300(16) Uani 1 1 d . . . . .
H30 H -1.074968 -0.636483 -0.673806 0.036 Uiso 1 1 calc R U . . .
C31 C -1.0225(5) -0.5721(3) -0.6490(2) 0.0226(13) Uani 1 1 d . . . . .
C32 C -1.1242(5) -0.5536(3) -0.7102(2) 0.0318(16) Uani 1 1 d . . . . .
H32A H -1.099685 -0.578973 -0.730287 0.048 Uiso 1 1 calc R U . . .
H32B H -1.145919 -0.525145 -0.727735 0.048 Uiso 1 1 calc R U . . .
H32C H -1.173826 -0.567895 -0.693129 0.048 Uiso 1 1 calc R U . . .
C33 C -0.8518(5) -0.2821(2) -0.5812(2) 0.0223(13) Uani 1 1 d . . . . .
C34 C -0.8195(7) -0.2359(3) -0.5985(3) 0.048(2) Uani 1 1 d . . . . .
H34 H -0.848855 -0.220800 -0.623085 0.058 Uiso 1 1 calc R U . . .
C35 C -0.7449(8) -0.2127(4) -0.5795(4) 0.059(3) Uani 1 1 d . . . . .
H35 H -0.723605 -0.182211 -0.591747 0.070 Uiso 1 1 calc R U . . .
C36 C -0.7009(6) -0.2339(3) -0.5423(3) 0.0398(19) Uani 1 1 d . . . . .
H36 H -0.651133 -0.217521 -0.529184 0.048 Uiso 1 1 calc R U . . .
C37 C -0.7310(6) -0.2784(3) -0.5255(3) 0.0390(19) Uani 1 1 d . . . . .
H37 H -0.701153 -0.293068 -0.500828 0.047 Uiso 1 1 calc R U . . .
C38 C -0.8062(6) -0.3031(3) -0.5444(3) 0.0341(17) Uani 1 1 d . . . . .
H38 H -0.825953 -0.333864 -0.532202 0.041 Uiso 1 1 calc R U . . .
C39 C -0.9338(5) -0.3067(2) -0.6027(2) 0.0199(12) Uani 1 1 d D . . . .
H39 H -0.970580 -0.280067 -0.617282 0.024 Uiso 1 1 calc R U . . .
C40 C -0.9085(4) -0.3465(2) -0.6386(2) 0.0182(12) Uani 1 1 d . . . . .
C41 C -0.8262(5) -0.3455(2) -0.7445(2) 0.0260(14) Uani 1 1 d . . . . .
H41 H -0.826341 -0.310084 -0.745669 0.031 Uiso 1 1 calc R U . . .
C42 C -0.7778(5) -0.3717(3) -0.7810(3) 0.0263(14) Uani 1 1 d . . . . .
C43 C -0.7232(6) -0.3394(3) -0.8090(3) 0.0386(18) Uani 1 1 d . . . . .
H43 H -0.726015 -0.304258 -0.804923 0.046 Uiso 1 1 calc R U . . .
C44 C -0.6672(7) -0.3588(3) -0.8416(3) 0.044(2) Uani 1 1 d . . . . .
H44 H -0.631932 -0.337328 -0.859611 0.053 Uiso 1 1 calc R U . . .
C45 C -0.6634(6) -0.4123(3) -0.8477(3) 0.0402(19) Uani 1 1 d . . . . .
H45 H -0.624801 -0.426118 -0.869582 0.048 Uiso 1 1 calc R U . . .
C46 C -0.7158(5) -0.4438(3) -0.8217(2) 0.0257(14) Uani 1 1 d . . . . .
C47 C -0.7760(5) -0.4247(3) -0.7863(2) 0.0245(14) Uani 1 1 d . . . . .
C48 C -0.6402(5) -0.5184(3) -0.8484(3) 0.0292(15) Uani 1 1 d . . . . .
H48A H -0.641827 -0.509849 -0.880200 0.044 Uiso 1 1 calc R U . . .
H48B H -0.642254 -0.554749 -0.844967 0.044 Uiso 1 1 calc R U . . .
H48C H -0.584888 -0.505501 -0.835198 0.044 Uiso 1 1 calc R U . . .
C49 C -1.0797(5) -0.4899(3) -0.8676(2) 0.0256(14) Uani 1 1 d . . . . .
C50 C -1.1325(5) -0.5292(3) -0.8508(3) 0.0340(17) Uani 1 1 d . . . . .
H50 H -1.116478 -0.544880 -0.823508 0.041 Uiso 1 1 calc R U . . .
C51 C -1.2096(6) -0.5455(4) -0.8743(3) 0.0420(19) Uani 1 1 d . . . . .
H51 H -1.245404 -0.571679 -0.862616 0.050 Uiso 1 1 calc R U . . .
C52 C -1.2326(6) -0.5226(4) -0.9151(3) 0.045(2) Uani 1 1 d . . . . .
H52 H -1.283907 -0.533675 -0.930953 0.054 Uiso 1 1 calc R U . . .
C53 C -1.1801(6) -0.4835(4) -0.9326(3) 0.046(2) Uani 1 1 d . . . . .
H53 H -1.195549 -0.468415 -0.960178 0.055 Uiso 1 1 calc R U . . .
C54 C -1.1042(6) -0.4669(4) -0.9086(3) 0.0395(19) Uani 1 1 d . . . . .
H54 H -1.069372 -0.440184 -0.919970 0.047 Uiso 1 1 calc R U . . .
C55 C -0.9952(5) -0.4730(3) -0.8434(2) 0.0243(13) Uani 1 1 d D . . . .
H55 H -0.974556 -0.440644 -0.856587 0.029 Uiso 1 1 calc R U . . .
C56 C -1.0102(4) -0.4656(2) -0.7923(2) 0.0194(12) Uani 1 1 d . . . . .
C57 C -1.1415(5) -0.3905(3) -0.7267(2) 0.0273(15) Uani 1 1 d . . . . .
H57 H -1.168909 -0.374843 -0.751635 0.033 Uiso 1 1 calc R U . . .
C58 C -1.1820(5) -0.3811(2) -0.6830(2) 0.0232(13) Uani 1 1 d . . . . .
C59 C -1.2681(5) -0.3553(3) -0.6847(3) 0.0315(16) Uani 1 1 d . . . . .
H59 H -1.290011 -0.343316 -0.712413 0.038 Uiso 1 1 calc R U . . .
C60 C -1.3184(5) -0.3480(3) -0.6461(3) 0.0328(17) Uani 1 1 d . . . . .
H60 H -1.374968 -0.332028 -0.647862 0.039 Uiso 1 1 calc R U . . .
C61 C -1.2849(5) -0.3644(3) -0.6040(3) 0.0284(15) Uani 1 1 d . . . . .
H61 H -1.319171 -0.359819 -0.577730 0.034 Uiso 1 1 calc R U . . .
C62 C -1.2003(4) -0.3876(3) -0.6019(2) 0.0224(13) Uani 1 1 d . . . . .
C63 C -1.1460(4) -0.3976(2) -0.6413(2) 0.0201(13) Uani 1 1 d . . . . .
C64 C -1.2130(6) -0.3983(4) -0.5205(3) 0.044(2) Uani 1 1 d . . . . .
H64A H -1.227290 -0.363022 -0.515632 0.066 Uiso 1 1 calc R U . . .
H64B H -1.178413 -0.410960 -0.495102 0.066 Uiso 1 1 calc R U . . .
H64C H -1.268499 -0.417522 -0.523243 0.066 Uiso 1 1 calc R U . . .
C65 C -1.1146(5) -0.6913(2) -0.7747(2) 0.0247(14) Uani 1 1 d . . . . .
C66 C -1.1419(5) -0.7095(3) -0.7333(3) 0.0298(16) Uani 1 1 d . . . . .
H66 H -1.104125 -0.731531 -0.717112 0.036 Uiso 1 1 calc R U . . .
C67 C -1.2273(6) -0.6950(3) -0.7149(3) 0.0391(19) Uani 1 1 d . . . . .
H67 H -1.245443 -0.706944 -0.686513 0.047 Uiso 1 1 calc R U . . .
C68 C -1.2834(6) -0.6631(4) -0.7396(3) 0.045(2) Uani 1 1 d . . . . .
H68 H -1.340512 -0.654324 -0.728292 0.054 Uiso 1 1 calc R U . . .
C69 C -1.2548(6) -0.6442(3) -0.7810(3) 0.0416(19) Uani 1 1 d . . . . .
H69 H -1.291774 -0.621707 -0.797090 0.050 Uiso 1 1 calc R U . . .
C70 C -1.1706(5) -0.6588(3) -0.7988(3) 0.0329(16) Uani 1 1 d . . . . .
H70 H -1.152068 -0.646480 -0.827067 0.039 Uiso 1 1 calc R U . . .
C71 C -1.0188(5) -0.7044(2) -0.7931(3) 0.0260(14) Uani 1 1 d . . . . .
H71 H -1.019942 -0.703569 -0.826445 0.031 Uiso 1 1 calc R U . . .
C72 C -0.9558(4) -0.6625(3) -0.7756(2) 0.0230(13) Uani 1 1 d . . . . .
C73 C -0.8173(4) -0.6434(2) -0.6827(2) 0.0226(13) Uani 1 1 d . . . . .
H73 H -0.821801 -0.675891 -0.670290 0.027 Uiso 1 1 calc R U . . .
C74 C -0.7722(4) -0.6035(3) -0.6571(2) 0.0215(13) Uani 1 1 d . . . . .
C75 C -0.7895(4) -0.5521(2) -0.6666(2) 0.0174(12) Uani 1 1 d . . . . .
C76 C -0.7426(4) -0.5150(2) -0.6399(2) 0.0190(12) Uani 1 1 d . . . . .
C77 C -0.6861(5) -0.5287(3) -0.6045(2) 0.0240(14) Uani 1 1 d . . . . .
H77 H -0.656162 -0.503792 -0.587696 0.029 Uiso 1 1 calc R U . . .
C78 C -0.6737(5) -0.5802(3) -0.5940(2) 0.0264(14) Uani 1 1 d . . . . .
H78 H -0.636305 -0.589639 -0.569806 0.032 Uiso 1 1 calc R U . . .
C79 C -0.7171(5) -0.6169(3) -0.6195(2) 0.0262(14) Uani 1 1 d . . . . .
H79 H -0.710088 -0.651075 -0.611848 0.031 Uiso 1 1 calc R U . . .
C80 C -0.7042(5) -0.4261(3) -0.6360(3) 0.0304(16) Uani 1 1 d . . . . .
H80A H -0.715452 -0.421927 -0.603998 0.046 Uiso 1 1 calc R U . . .
H80B H -0.717687 -0.394767 -0.651524 0.046 Uiso 1 1 calc R U . . .
H80C H -0.641380 -0.434853 -0.640712 0.046 Uiso 1 1 calc R U . . .
C81 C -0.4819(4) -0.5501(3) -0.7133(2) 0.0266(14) Uani 1 1 d . . . . .
C82 C -0.4617(8) -0.5143(4) -0.6806(4) 0.063(3) Uani 1 1 d . . . . .
H82 H -0.493580 -0.514104 -0.653250 0.076 Uiso 1 1 calc R U . . .
C83 C -0.3932(12) -0.4782(5) -0.6886(5) 0.092(5) Uani 1 1 d . . . . .
H83 H -0.378233 -0.454459 -0.666266 0.110 Uiso 1 1 calc R U . . .
C84 C -0.3478(7) -0.4782(4) -0.7301(4) 0.059(3) Uani 1 1 d . . . . .
H84 H -0.303118 -0.453823 -0.735806 0.071 Uiso 1 1 calc R U . . .
C85 C -0.3679(6) -0.5130(3) -0.7620(4) 0.047(2) Uani 1 1 d . . . . .
H85 H -0.337526 -0.512668 -0.789743 0.056 Uiso 1 1 calc R U . . .
C86 C -0.4342(6) -0.5497(3) -0.7535(3) 0.0357(17) Uani 1 1 d . . . . .
H86 H -0.446474 -0.574327 -0.775382 0.043 Uiso 1 1 calc R U . . .
C87 C -0.5502(5) -0.5920(3) -0.7041(2) 0.0262(14) Uani 1 1 d . . . . .
H87 H -0.576006 -0.586817 -0.673692 0.031 Uiso 1 1 calc R U . . .
C88 C -0.6272(5) -0.5907(3) -0.7386(2) 0.0235(13) Uani 1 1 d . . . . .
C89 C -0.7197(5) -0.6735(2) -0.8185(2) 0.0254(14) Uani 1 1 d . . . . .
H89 H -0.678983 -0.700144 -0.813767 0.030 Uiso 1 1 calc R U . . .
C90 C -0.7874(5) -0.6789(3) -0.8537(2) 0.0243(14) Uani 1 1 d . . . . .
C91 C -0.8028(5) -0.7275(3) -0.8723(3) 0.0299(15) Uani 1 1 d . . . . .
H91 H -0.767311 -0.754810 -0.862596 0.036 Uiso 1 1 calc R U . . .
C92 C -0.8685(5) -0.7355(3) -0.9044(3) 0.0310(16) Uani 1 1 d . . . . .
H92 H -0.876953 -0.767906 -0.916660 0.037 Uiso 1 1 calc R U . . .
C93 C -0.9233(5) -0.6948(3) -0.9189(2) 0.0291(15) Uani 1 1 d . . . . .
H93 H -0.969437 -0.700290 -0.940112 0.035 Uiso 1 1 calc R U . . .
C94 C -0.9085(5) -0.6462(3) -0.9016(2) 0.0247(14) Uani 1 1 d . . . . .
C95 C -0.8371(5) -0.6360(2) -0.8699(2) 0.0210(13) Uani 1 1 d . . . . .
C96 C -1.0402(5) -0.6115(3) -0.9376(3) 0.0345(17) Uani 1 1 d . . . . .
H96A H -1.081507 -0.632548 -0.920546 0.052 Uiso 1 1 calc R U . . .
H96B H -1.025541 -0.628061 -0.965840 0.052 Uiso 1 1 calc R U . . .
H96C H -1.068367 -0.579205 -0.943728 0.052 Uiso 1 1 calc R U . . .
O25 O -0.7493(7) -0.5935(4) -0.4503(3) 0.081(3) Uani 1 1 d . . . . .
H25A H -0.792757 -0.613270 -0.443255 0.121 Uiso 1 1 d R U . . .
H25B H -0.709017 -0.612340 -0.460895 0.121 Uiso 1 1 d R U . . .
O26 O -0.5818(6) -0.6433(3) -0.4696(4) 0.099(4) Uani 1 1 d . . . . .
H26A H -0.595562 -0.670186 -0.484677 0.148 Uiso 1 1 d R U . . .
H26B H -0.530542 -0.632636 -0.463467 0.148 Uiso 1 1 d R U . . .
O27 O -0.6467(8) -0.7430(4) -0.7234(5) 0.117(4) Uani 1 1 d . . . . .
H27A H -0.638159 -0.776164 -0.729265 0.176 Uiso 1 1 d R U . . .
H27B H -0.620389 -0.739154 -0.696285 0.176 Uiso 1 1 d R U . . .
O28 O -1.0288(15) -0.6937(8) -0.4726(7) 0.185(7) Uani 1 1 d D U . . .
O29 O -0.8557(14) -0.6864(8) -0.4662(8) 0.204(8) Uani 1 1 d D U . . .
N13 N -0.9450(18) -0.6669(12) -0.4601(11) 0.236(11) Uani 1 1 d D U . . .
O31 O -0.3296(8) -0.7297(4) -0.2892(7) 0.124(6) Uani 0.75 1 d . U P . .
H31A H -0.281556 -0.714561 -0.280266 0.186 Uiso 0.75 1 d R U P . .
H31B H -0.356876 -0.705731 -0.300486 0.186 Uiso 0.75 1 d R U P . .
O32 O -0.4454(10) -0.6670(4) -0.3319(4) 0.114(4) Uani 1 1 d . U . . .
H32D H -0.498550 -0.681669 -0.336208 0.171 Uiso 1 1 d R U . . .
H32E H -0.448160 -0.637639 -0.316298 0.171 Uiso 1 1 d R U . . .
O33 O -0.5414(7) -0.7106(3) -0.6399(3) 0.087(3) Uani 1 1 d . . . . .
H33A H -0.588313 -0.712741 -0.622972 0.131 Uiso 1 1 d R U . . .
H33B H -0.495333 -0.726802 -0.633212 0.131 Uiso 1 1 d R U . . .
O34 O -0.3063(9) -0.7469(5) -0.4297(7) 0.121(6) Uani 0.75 1 d . U P . .
H34A H -0.315449 -0.714905 -0.428212 0.182 Uiso 0.75 1 d R U P . .
H34B H -0.311379 -0.766845 -0.455172 0.182 Uiso 0.75 1 d R U P . .
O35 O -0.6095(9) -0.7123(5) -0.5494(4) 0.115(4) Uani 1 1 d . . . . .
H35A H -0.569501 -0.735834 -0.546254 0.173 Uiso 1 1 d R U . . .
H35B H -0.644201 -0.737594 -0.543674 0.173 Uiso 1 1 d R U . . .
O36 O -0.411(2) -0.6733(10) -0.4285(6) 0.129(9) Uani 0.5 1 d . U P . .
H36A H -0.412951 -0.666336 -0.401953 0.194 Uiso 0.5 1 d R U P . .
H36B H -0.453021 -0.691636 -0.434413 0.194 Uiso 0.5 1 d R U P . .
N14 N -0.1101(14) -0.7932(11) -0.6347(7) 0.065(6) Uani 0.420(15) 1 d . U P A 1
C97 C -0.135(2) -0.7630(12) -0.6036(11) 0.067(7) Uani 0.420(15) 1 d . U P A 1
C98 C -0.1983(18) -0.7327(10) -0.5642(9) 0.170(10) Uani 1 1 d D U . . .
H98A H -0.260209 -0.728279 -0.576231 0.256 Uiso 0.420(15) 1 d R U P A 1
H98B H -0.172149 -0.699199 -0.557181 0.256 Uiso 0.420(15) 1 d R U P A 1
H98C H -0.200589 -0.753379 -0.536491 0.256 Uiso 0.420(15) 1 d R U P A 1
H98D H -0.145419 -0.725669 -0.583651 0.256 Uiso 0.580(15) 1 d R U P A 2
H98E H -0.190959 -0.766029 -0.549691 0.256 Uiso 0.580(15) 1 d R U P A 2
H98F H -0.203149 -0.706229 -0.540761 0.256 Uiso 0.580(15) 1 d R U P A 2
N15 N -0.5617(8) -0.3259(4) -0.6386(5) 0.083(3) Uani 1 1 d . . . . .
C99 C -0.6044(7) -0.3002(4) -0.6600(4) 0.056(3) Uani 1 1 d . . . . .
C100 C -0.6591(10) -0.2664(5) -0.6870(6) 0.091(5) Uani 1 1 d . . . . .
H10A H -0.664019 -0.234062 -0.671949 0.136 Uiso 1 1 calc R U . . .
H10B H -0.718842 -0.280791 -0.690899 0.136 Uiso 1 1 calc R U . . .
H10C H -0.631080 -0.261834 -0.716254 0.136 Uiso 1 1 calc R U . . .
N16 N -0.4576(10) -0.3318(7) -0.7616(7) 0.131(7) Uani 1 1 d . . . . .
C101 C -0.4975(12) -0.3658(7) -0.7524(6) 0.093(4) Uani 1 1 d . . . . .
C102 C -0.5509(12) -0.4117(6) -0.7416(6) 0.102(5) Uani 1 1 d . . . . .
H10D H -0.541467 -0.420782 -0.710321 0.153 Uiso 1 1 calc R U . . .
H10E H -0.531535 -0.439304 -0.760817 0.153 Uiso 1 1 calc R U . . .
H10F H -0.614412 -0.405000 -0.746706 0.153 Uiso 1 1 calc R U . . .
N17 N -0.0746(7) -0.5656(4) -0.3713(4) 0.073(3) Uani 1 1 d . . . . .
C103 C -0.1344(10) -0.5901(5) -0.3646(4) 0.076(4) Uani 1 1 d . . . . .
C104 C -0.2141(18) -0.6224(11) -0.3590(8) 0.216(18) Uani 1 1 d . . . . .
H10G H -0.201491 -0.648291 -0.336819 0.325 Uiso 1 1 calc R U . . .
H10H H -0.228808 -0.638166 -0.387615 0.325 Uiso 1 1 calc R U . . .
H10I H -0.264780 -0.602091 -0.349034 0.325 Uiso 1 1 calc R U . . .
C97A C -0.2903(17) -0.7334(8) -0.5951(8) 0.106(13) Uani 0.580(15) 1 d D . P A 2
N14A N -0.3637(12) -0.7377(5) -0.6142(4) 0.046(4) Uani 0.580(15) 1 d D . 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
La1 O2 2.428(4) . ?
La1 O3 2.578(5) . ?
La1 O6 2.470(4) . ?
La1 O7 2.588(5) . ?
La1 O11 2.613(5) . ?
La1 O12 2.672(4) . ?
La1 O13 2.639(5) . ?
La1 O14 2.574(5) . ?
La1 N1 2.855(6) . ?
La1 N3 2.804(5) . ?
La2 O5 2.764(5) . ?
La2 O6 2.466(4) . ?
La2 O10 2.689(4) . ?
La2 O11 2.591(4) . ?
La2 O14 2.665(5) . ?
La2 O15 2.595(4) . ?
La2 O17 2.748(4) . ?
La2 O18 2.453(4) . ?
La2 N5 2.637(6) . ?
La2 N8 2.613(6) . ?
La3 O9 2.616(5) . ?
La3 O10 2.562(4) . ?
La3 O15 2.618(4) . ?
La3 O16 2.597(5) . ?
La3 O18 2.465(4) . ?
La3 O19 2.585(4) . ?
La3 O22 2.462(4) . ?
La3 O23 2.599(4) . ?
La3 N9 2.782(6) . ?
La3 N11 2.809(6) . ?
O1 C14 1.379(9) . ?
O1 C18 1.421(10) . ?
O2 C13 1.293(8) . ?
O3 C10 1.242(9) . ?
O4 H4 0.8200 . ?
O4 C9 1.425(11) . ?
O5 C31 1.376(8) . ?
O5 C32 1.427(8) . ?
O6 C1 1.317(7) . ?
O7 C25 1.246(8) . ?
O8 H8 0.8200 . ?
O8 C24 1.405(8) . ?
O9 C46 1.372(8) . ?
O9 C48 1.436(8) . ?
O10 C47 1.296(8) . ?
O11 C40 1.294(7) . ?
O12 H12 0.866(14) . ?
O12 C39 1.428(8) . ?
O13 C62 1.390(8) . ?
O13 C64 1.439(9) . ?
O14 C63 1.308(8) . ?
O15 C56 1.283(7) . ?
O16 H16 0.862(14) . ?
O16 C55 1.443(8) . ?
O17 C76 1.374(8) . ?
O17 C80 1.432(8) . ?
O18 C75 1.320(7) . ?
O19 C72 1.224(8) . ?
O20 H20 0.8200 . ?
O20 C71 1.406(8) . ?
O21 C94 1.374(9) . ?
O21 C96 1.413(9) . ?
O22 C95 1.296(8) . ?
O23 C88 1.227(8) . ?
O24 H24 0.8200 . ?
O24 C87 1.418(9) . ?
N1 N2 1.382(8) . ?
N1 C11 1.293(9) . ?
N2 H2 0.8600 . ?
N2 C10 1.334(10) . ?
N3 N4 1.390(8) . ?
N3 C26 1.289(9) . ?
N4 H4A 0.8600 . ?
N4 C25 1.336(9) . ?
N5 N6 1.421(7) . ?
N5 C41 1.287(9) . ?
N6 C40 1.303(8) . ?
N7 N8 1.424(8) . ?
N7 C56 1.298(8) . ?
N8 C57 1.302(9) . ?
N9 N10 1.403(7) . ?
N9 C73 1.285(9) . ?
N10 H10 0.8600 . ?
N10 C72 1.333(9) . ?
N11 N12 1.391(8) . ?
N11 C89 1.286(9) . ?
N12 H12A 0.8600 . ?
N12 C88 1.346(9) . ?
C1 C27 1.402(9) . ?
C1 C31 1.421(9) . ?
C2 C3 1.373(12) . ?
C2 C8 1.397(15) . ?
C2 C9 1.524(13) . ?
C3 H3 0.9300 . ?
C3 C5 1.418(17) . ?
C4 C19 1.378(11) . ?
C4 C23 1.387(11) . ?
C4 C24 1.531(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.38(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.357(17) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(15) . ?
C8 H8A 0.9300 . ?
C9 H9 0.9800 . ?
C9 C10 1.522(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.431(10) . ?
C12 C13 1.426(9) . ?
C12 C17 1.411(10) . ?
C13 C14 1.423(10) . ?
C14 C15 1.372(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.416(12) . ?
C16 H16A 0.9300 . ?
C16 C17 1.378(11) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C20 1.391(12) . ?
C20 H20A 0.9300 . ?
C20 C21 1.400(16) . ?
C21 H21 0.9300 . ?
C21 C22 1.348(16) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(14) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9800 . ?
C24 C25 1.522(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.447(9) . ?
C27 C28 1.405(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.374(11) . ?
C29 H29 0.9300 . ?
C29 C30 1.393(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.364(10) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.395(10) . ?
C33 C38 1.385(10) . ?
C33 C39 1.504(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.370(13) . ?
C35 H35 0.9300 . ?
C35 C36 1.386(13) . ?
C36 H36 0.9300 . ?
C36 C37 1.342(12) . ?
C37 H37 0.9300 . ?
C37 C38 1.393(11) . ?
C38 H38 0.9300 . ?
C39 H39 0.9800 . ?
C39 C40 1.530(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.457(10) . ?
C42 C43 1.426(10) . ?
C42 C47 1.399(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.361(12) . ?
C44 H44 0.9300 . ?
C44 C45 1.415(11) . ?
C45 H45 0.9300 . ?
C45 C46 1.361(10) . ?
C46 C47 1.453(9) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.381(11) . ?
C49 C54 1.393(10) . ?
C49 C55 1.496(10) . ?
C50 H50 0.9300 . ?
C50 C51 1.392(11) . ?
C51 H51 0.9300 . ?
C51 C52 1.383(13) . ?
C52 H52 0.9300 . ?
C52 C53 1.381(14) . ?
C53 H53 0.9300 . ?
C53 C54 1.387(12) . ?
C54 H54 0.9300 . ?
C55 H55 0.9800 . ?
C55 C56 1.530(9) . ?
C57 H57 0.9300 . ?
C57 C58 1.437(10) . ?
C58 C59 1.433(9) . ?
C58 C63 1.403(9) . ?
C59 H59 0.9300 . ?
C59 C60 1.364(11) . ?
C60 H60 0.9300 . ?
C60 C61 1.399(11) . ?
C61 H61 0.9300 . ?
C61 C62 1.382(9) . ?
C62 C63 1.429(9) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.367(11) . ?
C65 C70 1.380(11) . ?
C65 C71 1.543(9) . ?
C66 H66 0.9300 . ?
C66 C67 1.416(11) . ?
C67 H67 0.9300 . ?
C67 C68 1.379(14) . ?
C68 H68 0.9300 . ?
C68 C69 1.379(14) . ?
C69 H69 0.9300 . ?
C69 C70 1.395(11) . ?
C70 H70 0.9300 . ?
C71 H71 0.9800 . ?
C71 C72 1.526(9) . ?
C73 H73 0.9300 . ?
C73 C74 1.448(9) . ?
C74 C75 1.401(9) . ?
C74 C79 1.413(9) . ?
C75 C76 1.426(8) . ?
C76 C77 1.378(9) . ?
C77 H77 0.9300 . ?
C77 C78 1.397(10) . ?
C78 H78 0.9300 . ?
C78 C79 1.376(10) . ?
C79 H79 0.9300 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 C82 1.376(12) . ?
C81 C86 1.370(10) . ?
C81 C87 1.510(10) . ?
C82 H82 0.9300 . ?
C82 C83 1.400(15) . ?
C83 H83 0.9300 . ?
C83 C84 1.389(17) . ?
C84 H84 0.9300 . ?
C84 C85 1.342(15) . ?
C85 H85 0.9300 . ?
C85 C86 1.390(12) . ?
C86 H86 0.9300 . ?
C87 H87 0.9800 . ?
C87 C88 1.516(10) . ?
C89 H89 0.9300 . ?
C89 C90 1.439(10) . ?
C90 C91 1.406(10) . ?
C90 C95 1.424(9) . ?
C91 H91 0.9300 . ?
C91 C92 1.365(11) . ?
C92 H92 0.9300 . ?
C92 C93 1.403(11) . ?
C93 H93 0.9300 . ?
C93 C94 1.389(10) . ?
C94 C95 1.427(10) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
O25 H25A 0.8477 . ?
O25 H25B 0.8301 . ?
O26 H26A 0.8558 . ?
O26 H26B 0.8225 . ?
O27 H27A 0.8967 . ?
O27 H27B 0.8894 . ?
O28 N13 1.46(2) . ?
O29 N13 1.42(2) . ?
O31 H31A 0.8503 . ?
O31 H31B 0.8141 . ?
O32 H32D 0.8770 . ?
O32 H32E 0.8985 . ?
O33 H33A 0.8507 . ?
O33 H33B 0.8230 . ?
O34 H34A 0.8512 . ?
O34 H34B 0.9167 . ?
O35 H35A 0.8563 . ?
O35 H35B 0.8525 . ?
O36 H36A 0.8007 . ?
O36 H36B 0.7957 . ?
N14 C97 1.26(4) . ?
C97 C98 1.68(4) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9801 . ?
C98 H98C 0.9798 . ?
C98 H98D 0.9804 . ?
C98 H98E 0.9795 . ?
C98 H98F 0.9803 . ?
C98 C97A 1.62(2) . ?
N15 C99 1.113(14) . ?
C99 C100 1.435(16) . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
N16 C101 1.10(2) . ?
C101 C102 1.47(2) . ?
C102 H10D 0.9600 . ?
C102 H10E 0.9600 . ?
C102 H10F 0.9600 . ?
N17 C103 1.106(15) . ?
C103 C104 1.45(2) . ?
C104 H10G 0.9600 . ?
C104 H10H 0.9600 . ?
C104 H10I 0.9600 . ?
C97A N14A 1.22(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 La1 O3 111.62(16) . . ?
O2 La1 O6 168.40(17) . . ?
O2 La1 O7 70.97(18) . . ?
O2 La1 O11 110.05(15) . . ?
O2 La1 O12 57.97(15) . . ?
O2 La1 O13 75.74(17) . . ?
O2 La1 O14 124.17(16) . . ?
O2 La1 N1 61.37(16) . . ?
O2 La1 N3 107.58(16) . . ?
O3 La1 O7 128.08(16) . . ?
O3 La1 O11 136.76(15) . . ?
O3 La1 O12 141.17(15) . . ?
O3 La1 O13 69.28(15) . . ?
O3 La1 N1 57.57(16) . . ?
O3 La1 N3 73.92(16) . . ?
O6 La1 O3 70.13(15) . . ?
O6 La1 O7 98.71(16) . . ?
O6 La1 O11 71.45(14) . . ?
O6 La1 O12 128.25(14) . . ?
O6 La1 O13 114.87(15) . . ?
O6 La1 O14 67.06(14) . . ?
O6 La1 N1 113.67(15) . . ?
O6 La1 N3 61.38(15) . . ?
O7 La1 O11 76.75(15) . . ?
O7 La1 O12 86.34(15) . . ?
O7 La1 O13 146.37(15) . . ?
O7 La1 N1 85.42(16) . . ?
O7 La1 N3 57.54(15) . . ?
O11 La1 O12 59.66(13) . . ?
O11 La1 O13 111.22(14) . . ?
O11 La1 N1 162.09(15) . . ?
O11 La1 N3 103.93(14) . . ?
O12 La1 N1 118.08(15) . . ?
O12 La1 N3 143.68(15) . . ?
O13 La1 O12 71.89(15) . . ?
O13 La1 N1 82.84(16) . . ?
O13 La1 N3 141.13(15) . . ?
O14 La1 O3 85.06(16) . . ?
O14 La1 O7 138.68(16) . . ?
O14 La1 O11 62.01(14) . . ?
O14 La1 O12 75.56(14) . . ?
O14 La1 O13 60.77(15) . . ?
O14 La1 N1 135.88(16) . . ?
O14 La1 N3 128.23(15) . . ?
N3 La1 N1 66.92(16) . . ?
O6 La2 O5 59.32(14) . . ?
O6 La2 O10 138.75(14) . . ?
O6 La2 O11 71.88(14) . . ?
O6 La2 O14 65.67(14) . . ?
O6 La2 O15 120.78(14) . . ?
O6 La2 O17 73.42(14) . . ?
O6 La2 N5 132.29(15) . . ?
O6 La2 N8 123.82(17) . . ?
O10 La2 O5 118.24(13) . . ?
O10 La2 O17 74.75(14) . . ?
O11 La2 O5 124.17(14) . . ?
O11 La2 O10 116.04(14) . . ?
O11 La2 O14 61.08(14) . . ?
O11 La2 O15 165.73(13) . . ?
O11 La2 O17 64.72(13) . . ?
O11 La2 N5 60.86(15) . . ?
O11 La2 N8 107.45(15) . . ?
O14 La2 O5 74.66(14) . . ?
O14 La2 O10 155.24(14) . . ?
O14 La2 O17 119.26(14) . . ?
O15 La2 O5 64.59(13) . . ?
O15 La2 O10 59.93(13) . . ?
O15 La2 O14 116.05(14) . . ?
O15 La2 O17 123.10(14) . . ?
O15 La2 N5 106.93(15) . . ?
O15 La2 N8 60.82(15) . . ?
O17 La2 O5 119.07(13) . . ?
O18 La2 O5 72.74(14) . . ?
O18 La2 O6 75.37(14) . . ?
O18 La2 O10 66.00(14) . . ?
O18 La2 O11 120.69(13) . . ?
O18 La2 O14 138.17(14) . . ?
O18 La2 O15 71.44(14) . . ?
O18 La2 O17 59.16(13) . . ?
O18 La2 N5 123.26(16) . . ?
O18 La2 N8 131.85(15) . . ?
N5 La2 O5 160.06(15) . . ?
N5 La2 O10 65.72(15) . . ?
N5 La2 O14 95.03(15) . . ?
N5 La2 O17 80.83(15) . . ?
N8 La2 O5 81.35(16) . . ?
N8 La2 O10 93.64(16) . . ?
N8 La2 O14 66.29(16) . . ?
N8 La2 O17 159.39(16) . . ?
N8 La2 N5 78.85(17) . . ?
O9 La3 O15 110.51(14) . . ?
O9 La3 N9 144.14(16) . . ?
O9 La3 N11 86.87(15) . . ?
O10 La3 O9 61.20(14) . . ?
O10 La3 O15 61.28(14) . . ?
O10 La3 O16 78.06(15) . . ?
O10 La3 O19 137.96(14) . . ?
O10 La3 O23 80.97(14) . . ?
O10 La3 N9 129.15(15) . . ?
O10 La3 N11 136.37(15) . . ?
O15 La3 N9 102.47(15) . . ?
O15 La3 N11 161.43(15) . . ?
O16 La3 O9 73.07(16) . . ?
O16 La3 O15 59.97(14) . . ?
O16 La3 O23 139.92(15) . . ?
O16 La3 N9 138.60(16) . . ?
O16 La3 N11 122.63(15) . . ?
O18 La3 O9 116.81(15) . . ?
O18 La3 O10 67.86(14) . . ?
O18 La3 O15 70.84(14) . . ?
O18 La3 O16 129.29(14) . . ?
O18 La3 O19 100.08(14) . . ?
O18 La3 O23 70.63(14) . . ?
O18 La3 N9 61.36(15) . . ?
O18 La3 N11 107.87(15) . . ?
O19 La3 O9 142.89(15) . . ?
O19 La3 O15 76.68(14) . . ?
O19 La3 O16 80.81(15) . . ?
O19 La3 O23 134.88(15) . . ?
O19 La3 N9 58.04(15) . . ?
O19 La3 N11 85.49(15) . . ?
O22 La3 O9 73.24(15) . . ?
O22 La3 O10 125.84(14) . . ?
O22 La3 O15 115.91(15) . . ?
O22 La3 O16 61.19(15) . . ?
O22 La3 O18 166.16(14) . . ?
O22 La3 O19 71.18(15) . . ?
O22 La3 O23 107.50(15) . . ?
O22 La3 N9 104.85(16) . . ?
O22 La3 N11 61.63(16) . . ?
O23 La3 O9 66.91(15) . . ?
O23 La3 O15 133.70(14) . . ?
O23 La3 N9 80.35(15) . . ?
O23 La3 N11 58.32(15) . . ?
N9 La3 N11 62.81(16) . . ?
C14 O1 C18 116.5(6) . . ?
C13 O2 La1 150.5(4) . . ?
C10 O3 La1 124.5(5) . . ?
C9 O4 H4 109.5 . . ?
C31 O5 La2 110.9(4) . . ?
C31 O5 C32 116.6(5) . . ?
C32 O5 La2 129.1(4) . . ?
La2 O6 La1 105.94(15) . . ?
C1 O6 La1 128.8(4) . . ?
C1 O6 La2 120.7(4) . . ?
C25 O7 La1 123.8(4) . . ?
C24 O8 H8 109.5 . . ?
C46 O9 La3 121.5(4) . . ?
C46 O9 C48 115.9(5) . . ?
C48 O9 La3 121.3(4) . . ?
La3 O10 La2 97.46(14) . . ?
C47 O10 La2 139.2(4) . . ?
C47 O10 La3 123.1(4) . . ?
La2 O11 La1 98.41(14) . . ?
C40 O11 La1 122.3(4) . . ?
C40 O11 La2 110.1(4) . . ?
La1 O12 H12 119(2) . . ?
C39 O12 La1 124.4(3) . . ?
C39 O12 H12 105(2) . . ?
C62 O13 La1 120.9(4) . . ?
C62 O13 C64 117.4(6) . . ?
C64 O13 La1 121.4(5) . . ?
La1 O14 La2 97.53(15) . . ?
C63 O14 La1 123.0(4) . . ?
C63 O14 La2 139.0(4) . . ?
La2 O15 La3 98.46(15) . . ?
C56 O15 La2 108.5(4) . . ?
C56 O15 La3 120.4(4) . . ?
La3 O16 H16 120(2) . . ?
C55 O16 La3 126.2(4) . . ?
C55 O16 H16 106(2) . . ?
C76 O17 La2 112.1(3) . . ?
C76 O17 C80 117.6(5) . . ?
C80 O17 La2 127.5(4) . . ?
La2 O18 La3 106.80(15) . . ?
C75 O18 La2 121.7(4) . . ?
C75 O18 La3 126.2(4) . . ?
C72 O19 La3 123.0(4) . . ?
C71 O20 H20 109.5 . . ?
C94 O21 C96 117.4(6) . . ?
C95 O22 La3 128.7(4) . . ?
C88 O23 La3 123.4(4) . . ?
C87 O24 H24 109.5 . . ?
N2 N1 La1 111.9(4) . . ?
C11 N1 La1 133.9(5) . . ?
C11 N1 N2 114.1(6) . . ?
N1 N2 H2 121.7 . . ?
C10 N2 N1 116.7(6) . . ?
C10 N2 H2 121.7 . . ?
N4 N3 La1 112.7(4) . . ?
C26 N3 La1 132.5(4) . . ?
C26 N3 N4 114.7(5) . . ?
N3 N4 H4A 122.1 . . ?
C25 N4 N3 115.9(5) . . ?
C25 N4 H4A 122.1 . . ?
N6 N5 La2 110.6(4) . . ?
C41 N5 La2 137.6(4) . . ?
C41 N5 N6 111.2(5) . . ?
C40 N6 N5 112.2(5) . . ?
C56 N7 N8 112.3(5) . . ?
N7 N8 La2 109.5(4) . . ?
C57 N8 La2 137.3(5) . . ?
C57 N8 N7 112.3(6) . . ?
N10 N9 La3 113.1(4) . . ?
C73 N9 La3 131.3(4) . . ?
C73 N9 N10 115.4(5) . . ?
N9 N10 H10 122.5 . . ?
C72 N10 N9 114.9(5) . . ?
C72 N10 H10 122.5 . . ?
N12 N11 La3 112.9(4) . . ?
C89 N11 La3 130.4(5) . . ?
C89 N11 N12 115.6(6) . . ?
N11 N12 H12A 121.7 . . ?
C88 N12 N11 116.6(6) . . ?
C88 N12 H12A 121.7 . . ?
O6 C1 C27 124.1(6) . . ?
O6 C1 C31 118.7(6) . . ?
C27 C1 C31 117.2(6) . . ?
C3 C2 C8 119.3(9) . . ?
C3 C2 C9 121.2(9) . . ?
C8 C2 C9 119.4(7) . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C5 119.3(11) . . ?
C5 C3 H3 120.4 . . ?
C19 C4 C23 119.1(8) . . ?
C19 C4 C24 121.1(7) . . ?
C23 C4 C24 119.8(7) . . ?
C3 C5 H5 119.6 . . ?
C6 C5 C3 120.7(10) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 119.0(12) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.5(13) . . ?
C8 C7 H7 119.2 . . ?
C2 C8 H8A 120.0 . . ?
C7 C8 C2 120.1(10) . . ?
C7 C8 H8A 120.0 . . ?
O4 C9 C2 111.5(7) . . ?
O4 C9 H9 107.7 . . ?
O4 C9 C10 108.9(7) . . ?
C2 C9 H9 107.7 . . ?
C10 C9 C2 113.2(7) . . ?
C10 C9 H9 107.7 . . ?
O3 C10 N2 122.3(6) . . ?
O3 C10 C9 122.1(7) . . ?
N2 C10 C9 115.5(7) . . ?
N1 C11 H11 117.2 . . ?
N1 C11 C12 125.6(6) . . ?
C12 C11 H11 117.2 . . ?
C13 C12 C11 121.6(6) . . ?
C17 C12 C11 118.6(6) . . ?
C17 C12 C13 119.6(6) . . ?
O2 C13 C12 122.8(6) . . ?
O2 C13 C14 119.7(6) . . ?
C14 C13 C12 117.5(6) . . ?
O1 C14 C13 112.9(6) . . ?
C15 C14 O1 125.2(7) . . ?
C15 C14 C13 121.9(7) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(7) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16A 120.4 . . ?
C17 C16 C15 119.2(7) . . ?
C17 C16 H16A 120.4 . . ?
C12 C17 H17 119.2 . . ?
C16 C17 C12 121.5(7) . . ?
C16 C17 H17 119.2 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C19 H19 119.6 . . ?
C4 C19 C20 120.7(9) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20A 120.5 . . ?
C19 C20 C21 118.9(9) . . ?
C21 C20 H20A 120.5 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(9) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(10) . . ?
C23 C22 H22 119.5 . . ?
C4 C23 H23 119.9 . . ?
C22 C23 C4 120.1(9) . . ?
C22 C23 H23 119.9 . . ?
O8 C24 C4 112.8(6) . . ?
O8 C24 H24A 109.2 . . ?
O8 C24 C25 108.7(6) . . ?
C4 C24 H24A 109.2 . . ?
C25 C24 C4 107.5(5) . . ?
C25 C24 H24A 109.2 . . ?
O7 C25 N4 121.4(6) . . ?
O7 C25 C24 122.1(6) . . ?
N4 C25 C24 116.2(6) . . ?
N3 C26 H26 119.2 . . ?
N3 C26 C27 121.6(6) . . ?
C27 C26 H26 119.2 . . ?
C1 C27 C26 121.0(6) . . ?
C1 C27 C28 120.4(6) . . ?
C28 C27 C26 118.4(6) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(7) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.4(6) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.9(7) . . ?
C31 C30 H30 119.6 . . ?
O5 C31 C1 113.3(6) . . ?
C30 C31 O5 125.4(6) . . ?
C30 C31 C1 121.3(6) . . ?
O5 C32 H32A 109.5 . . ?
O5 C32 H32B 109.5 . . ?
O5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C39 119.3(6) . . ?
C38 C33 C34 117.7(7) . . ?
C38 C33 C39 122.9(6) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(8) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 120.9(8) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.1(8) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.2(8) . . ?
C38 C37 H37 119.4 . . ?
C33 C38 C37 120.6(7) . . ?
C33 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
O12 C39 C33 113.2(5) . . ?
O12 C39 H39 108.6 . . ?
O12 C39 C40 104.9(5) . . ?
C33 C39 H39 108.6 . . ?
C33 C39 C40 112.9(5) . . ?
C40 C39 H39 108.6 . . ?
O11 C40 N6 127.7(6) . . ?
O11 C40 C39 117.7(5) . . ?
N6 C40 C39 114.5(5) . . ?
N5 C41 H41 116.4 . . ?
N5 C41 C42 127.1(6) . . ?
C42 C41 H41 116.4 . . ?
C43 C42 C41 114.7(6) . . ?
C47 C42 C41 124.0(6) . . ?
C47 C42 C43 121.0(7) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 C42 121.5(7) . . ?
C44 C43 H43 119.3 . . ?
C43 C44 H44 120.5 . . ?
C43 C44 C45 118.9(7) . . ?
C45 C44 H44 120.5 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.5(8) . . ?
C46 C45 H45 119.7 . . ?
O9 C46 C47 113.4(6) . . ?
C45 C46 O9 124.2(6) . . ?
C45 C46 C47 122.3(7) . . ?
O10 C47 C42 125.0(6) . . ?
O10 C47 C46 119.3(6) . . ?
C42 C47 C46 115.7(6) . . ?
O9 C48 H48A 109.5 . . ?
O9 C48 H48B 109.5 . . ?
O9 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 119.2(7) . . ?
C50 C49 C55 121.0(6) . . ?
C54 C49 C55 119.8(7) . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.4(8) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.7(9) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.5(8) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.3 . . ?
C52 C53 C54 119.4(8) . . ?
C54 C53 H53 120.3 . . ?
C49 C54 H54 119.6 . . ?
C53 C54 C49 120.7(8) . . ?
C53 C54 H54 119.6 . . ?
O16 C55 C49 111.7(5) . . ?
O16 C55 H55 108.9 . . ?
O16 C55 C56 105.8(5) . . ?
C49 C55 H55 108.9 . . ?
C49 C55 C56 112.6(6) . . ?
C56 C55 H55 108.9 . . ?
O15 C56 N7 127.5(6) . . ?
O15 C56 C55 119.4(6) . . ?
N7 C56 C55 113.1(5) . . ?
N8 C57 H57 116.7 . . ?
N8 C57 C58 126.7(6) . . ?
C58 C57 H57 116.7 . . ?
C59 C58 C57 114.5(6) . . ?
C63 C58 C57 124.9(6) . . ?
C63 C58 C59 120.5(6) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 C58 120.9(7) . . ?
C60 C59 H59 119.6 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.0(6) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.3 . . ?
C62 C61 C60 119.4(7) . . ?
C62 C61 H61 120.3 . . ?
O13 C62 C63 113.6(6) . . ?
C61 C62 O13 123.4(6) . . ?
C61 C62 C63 123.0(7) . . ?
O14 C63 C58 124.2(6) . . ?
O14 C63 C62 119.7(6) . . ?
C58 C63 C62 116.1(6) . . ?
O13 C64 H64A 109.5 . . ?
O13 C64 H64B 109.5 . . ?
O13 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C70 120.0(7) . . ?
C66 C65 C71 120.0(7) . . ?
C70 C65 C71 120.0(7) . . ?
C65 C66 H66 119.9 . . ?
C65 C66 C67 120.3(8) . . ?
C67 C66 H66 119.9 . . ?
C66 C67 H67 120.3 . . ?
C68 C67 C66 119.3(8) . . ?
C68 C67 H67 120.3 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0(8) . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 119.9 . . ?
C68 C69 C70 120.1(9) . . ?
C70 C69 H69 119.9 . . ?
C65 C70 C69 120.2(8) . . ?
C65 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
O20 C71 C65 112.5(6) . . ?
O20 C71 H71 109.2 . . ?
O20 C71 C72 110.7(6) . . ?
C65 C71 H71 109.2 . . ?
C72 C71 C65 105.8(5) . . ?
C72 C71 H71 109.2 . . ?
O19 C72 N10 123.3(6) . . ?
O19 C72 C71 120.5(6) . . ?
N10 C72 C71 116.1(6) . . ?
N9 C73 H73 119.3 . . ?
N9 C73 C74 121.4(6) . . ?
C74 C73 H73 119.3 . . ?
C75 C74 C73 120.6(6) . . ?
C75 C74 C79 119.8(6) . . ?
C79 C74 C73 119.3(6) . . ?
O18 C75 C74 124.4(5) . . ?
O18 C75 C76 118.2(6) . . ?
C74 C75 C76 117.4(6) . . ?
O17 C76 C75 112.6(5) . . ?
O17 C76 C77 125.7(6) . . ?
C77 C76 C75 121.7(6) . . ?
C76 C77 H77 120.0 . . ?
C76 C77 C78 120.0(6) . . ?
C78 C77 H77 120.0 . . ?
C77 C78 H78 120.2 . . ?
C79 C78 C77 119.6(6) . . ?
C79 C78 H78 120.2 . . ?
C74 C79 H79 119.4 . . ?
C78 C79 C74 121.2(6) . . ?
C78 C79 H79 119.4 . . ?
O17 C80 H80A 109.5 . . ?
O17 C80 H80B 109.5 . . ?
O17 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C87 120.9(7) . . ?
C86 C81 C82 119.0(7) . . ?
C86 C81 C87 119.9(7) . . ?
C81 C82 H82 120.0 . . ?
C81 C82 C83 120.0(9) . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 120.3 . . ?
C84 C83 C82 119.4(10) . . ?
C84 C83 H83 120.3 . . ?
C83 C84 H84 119.8 . . ?
C85 C84 C83 120.5(9) . . ?
C85 C84 H84 119.8 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 120.0(9) . . ?
C86 C85 H85 120.0 . . ?
C81 C86 C85 121.2(8) . . ?
C81 C86 H86 119.4 . . ?
C85 C86 H86 119.4 . . ?
O24 C87 C81 109.3(6) . . ?
O24 C87 H87 108.6 . . ?
O24 C87 C88 110.9(6) . . ?
C81 C87 H87 108.6 . . ?
C81 C87 C88 110.9(6) . . ?
C88 C87 H87 108.6 . . ?
O23 C88 N12 122.7(6) . . ?
O23 C88 C87 121.1(6) . . ?
N12 C88 C87 116.1(6) . . ?
N11 C89 H89 118.4 . . ?
N11 C89 C90 123.2(6) . . ?
C90 C89 H89 118.4 . . ?
C91 C90 C89 118.7(6) . . ?
C91 C90 C95 120.3(7) . . ?
C95 C90 C89 121.0(6) . . ?
C90 C91 H91 119.2 . . ?
C92 C91 C90 121.5(7) . . ?
C92 C91 H91 119.2 . . ?
C91 C92 H92 120.1 . . ?
C91 C92 C93 119.8(7) . . ?
C93 C92 H92 120.1 . . ?
C92 C93 H93 120.1 . . ?
C94 C93 C92 119.9(7) . . ?
C94 C93 H93 120.1 . . ?
O21 C94 C93 125.0(7) . . ?
O21 C94 C95 113.3(6) . . ?
C93 C94 C95 121.8(7) . . ?
O22 C95 C90 123.8(6) . . ?
O22 C95 C94 119.8(6) . . ?
C90 C95 C94 116.5(6) . . ?
O21 C96 H96A 109.5 . . ?
O21 C96 H96B 109.5 . . ?
O21 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
H25A O25 H25B 105.2 . . ?
H26A O26 H26B 127.5 . . ?
H27A O27 H27B 102.8 . . ?
O29 N13 O28 125(3) . . ?
H31A O31 H31B 100.0 . . ?
H32D O32 H32E 114.1 . . ?
H33A O33 H33B 119.2 . . ?
H34A O34 H34B 126.2 . . ?
H35A O35 H35B 80.0 . . ?
H36A O36 H36B 109.3 . . ?
N14 C97 C98 162(3) . . ?
C97 C98 H98A 108.7 . . ?
C97 C98 H98B 110.6 . . ?
C97 C98 H98C 109.1 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
H98D C98 H98E 109.5 . . ?
H98D C98 H98F 109.5 . . ?
H98E C98 H98F 109.4 . . ?
C97A C98 H98D 109.5 . . ?
C97A C98 H98E 109.0 . . ?
C97A C98 H98F 109.9 . . ?
N15 C99 C100 178.9(14) . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
N16 C101 C102 178(2) . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
N17 C103 C104 176.1(16) . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
N14A C97A C98 172(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O4 H4 O28 0.82 1.86 2.68(2) 175.0 . yes
O8 H8 O22 0.82 1.92 2.736(7) 172.7 2_345 yes
O20 H20 N6 0.82 2.04 2.852(7) 172.0 4_343 yes
O24 H24 O33 0.82 1.92 2.714(9) 164.0 . yes
N10 H10 O31 0.86 2.03 2.844(11) 157.1 3_434 yes
O25 H25B O26 0.83 2.05 2.838(12) 158.4 . yes
O26 H26A O35 0.86 2.21 2.989(17) 151.4 . yes
O27 H27A N16 0.90 2.04 2.821(19) 144.5 4_443 yes
O31 H31A O27 0.85 2.27 2.802(17) 120.5 3_534 yes
O31 H31B O32 0.81 1.89 2.675(17) 161.8 . yes
O32 H32D N14 0.88 1.96 2.81(3) 161.9 3_434 yes
O32 H32E N7 0.90 1.89 2.785(10) 176.8 2_345 yes
O33 H33A O35 0.85 2.18 2.840(13) 134.0 . yes
O34 H34A O36 0.85 1.78 2.47(4) 136.8 . yes
O35 H35A O28 0.86 2.02 2.81(2) 153.0 3_534 yes
O36 H36A O32 0.80 2.11 2.88(2) 162.2 . yes

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 O2 C13 C12 -25.9(14) . . . . ?
La1 O2 C13 C14 155.4(7) . . . . ?
La1 O3 C10 N2 21.4(9) . . . . ?
La1 O3 C10 C9 -156.1(5) . . . . ?
La1 O6 C1 C27 -61.9(8) . . . . ?
La1 O6 C1 C31 119.4(5) . . . . ?
La1 O7 C25 N4 21.4(9) . . . . ?
La1 O7 C25 C24 -164.5(5) . . . . ?
La1 O11 C40 N6 -146.5(5) . . . . ?
La1 O11 C40 C39 36.9(7) . . . . ?
La1 O12 C39 C33 -101.1(5) . . . . ?
La1 O12 C39 C40 22.3(6) . . . . ?
La1 O13 C62 C61 -170.6(5) . . . . ?
La1 O13 C62 C63 9.8(7) . . . . ?
La1 O14 C63 C58 167.3(5) . . . . ?
La1 O14 C63 C62 -12.6(8) . . . . ?
La1 N1 N2 C10 -21.2(7) . . . . ?
La1 N1 C11 C12 11.5(11) . . . . ?
La1 N3 N4 C25 -24.9(7) . . . . ?
La1 N3 C26 C27 6.0(9) . . . . ?
La2 O5 C31 C1 31.0(6) . . . . ?
La2 O5 C31 C30 -148.4(6) . . . . ?
La2 O6 C1 C27 145.6(5) . . . . ?
La2 O6 C1 C31 -33.0(7) . . . . ?
La2 O10 C47 C42 -2.3(11) . . . . ?
La2 O10 C47 C46 175.4(4) . . . . ?
La2 O11 C40 N6 -32.0(8) . . . . ?
La2 O11 C40 C39 151.5(4) . . . . ?
La2 O14 C63 C58 -3.5(10) . . . . ?
La2 O14 C63 C62 176.5(4) . . . . ?
La2 O15 C56 N7 -34.9(8) . . . . ?
La2 O15 C56 C55 147.4(5) . . . . ?
La2 O17 C76 C75 30.5(6) . . . . ?
La2 O17 C76 C77 -149.1(6) . . . . ?
La2 O18 C75 C74 147.3(5) . . . . ?
La2 O18 C75 C76 -32.2(7) . . . . ?
La2 N5 N6 C40 34.0(6) . . . . ?
La2 N5 C41 C42 -16.3(12) . . . . ?
La2 N8 C57 C58 -18.2(12) . . . . ?
La3 O9 C46 C45 -172.9(7) . . . . ?
La3 O9 C46 C47 7.5(8) . . . . ?
La3 O10 C47 C42 170.2(5) . . . . ?
La3 O10 C47 C46 -12.0(8) . . . . ?
La3 O15 C56 N7 -147.0(6) . . . . ?
La3 O15 C56 C55 35.4(7) . . . . ?
La3 O16 C55 C49 -125.1(5) . . . . ?
La3 O16 C55 C56 -2.2(7) . . . . ?
La3 O18 C75 C74 -61.7(8) . . . . ?
La3 O18 C75 C76 118.8(5) . . . . ?
La3 O19 C72 N10 21.5(9) . . . . ?
La3 O19 C72 C71 -163.1(4) . . . . ?
La3 O22 C95 C90 -62.6(8) . . . . ?
La3 O22 C95 C94 116.7(6) . . . . ?
La3 O23 C88 N12 21.0(9) . . . . ?
La3 O23 C88 C87 -158.9(5) . . . . ?
La3 N9 N10 C72 -22.4(7) . . . . ?
La3 N9 C73 C74 11.1(10) . . . . ?
La3 N11 N12 C88 -18.5(7) . . . . ?
La3 N11 C89 C90 13.5(10) . . . . ?
O1 C14 C15 C16 177.9(7) . . . . ?
O2 C13 C14 O1 -1.7(10) . . . . ?
O2 C13 C14 C15 176.7(7) . . . . ?
O4 C9 C10 O3 -176.1(7) . . . . ?
O4 C9 C10 N2 6.3(10) . . . . ?
O6 C1 C27 C26 2.3(10) . . . . ?
O6 C1 C27 C28 -174.0(6) . . . . ?
O6 C1 C31 O5 -3.2(8) . . . . ?
O6 C1 C31 C30 176.2(6) . . . . ?
O8 C24 C25 O7 152.0(6) . . . . ?
O8 C24 C25 N4 -33.6(8) . . . . ?
O9 C46 C47 O10 2.6(9) . . . . ?
O9 C46 C47 C42 -179.4(6) . . . . ?
O12 C39 C40 O11 -36.5(7) . . . . ?
O12 C39 C40 N6 146.5(5) . . . . ?
O13 C62 C63 O14 1.4(9) . . . . ?
O13 C62 C63 C58 -178.5(6) . . . . ?
O16 C55 C56 O15 -21.0(8) . . . . ?
O16 C55 C56 N7 161.0(6) . . . . ?
O17 C76 C77 C78 179.3(6) . . . . ?
O18 C75 C76 O17 -3.3(8) . . . . ?
O18 C75 C76 C77 176.2(6) . . . . ?
O20 C71 C72 O19 167.5(6) . . . . ?
O20 C71 C72 N10 -16.8(8) . . . . ?
O21 C94 C95 O22 -5.8(9) . . . . ?
O21 C94 C95 C90 173.6(6) . . . . ?
O24 C87 C88 O23 -176.5(6) . . . . ?
O24 C87 C88 N12 3.6(8) . . . . ?
N1 N2 C10 O3 3.1(10) . . . . ?
N1 N2 C10 C9 -179.2(6) . . . . ?
N1 C11 C12 C13 1.0(11) . . . . ?
N1 C11 C12 C17 177.1(7) . . . . ?
N2 N1 C11 C12 -172.8(6) . . . . ?
N3 N4 C25 O7 5.3(9) . . . . ?
N3 N4 C25 C24 -169.1(5) . . . . ?
N3 C26 C27 C1 21.3(10) . . . . ?
N3 C26 C27 C28 -162.3(6) . . . . ?
N4 N3 C26 C27 -173.3(6) . . . . ?
N5 N6 C40 O11 -1.7(9) . . . . ?
N5 N6 C40 C39 174.9(5) . . . . ?
N5 C41 C42 C43 -169.3(8) . . . . ?
N5 C41 C42 C47 4.6(13) . . . . ?
N6 N5 C41 C42 174.1(7) . . . . ?
N7 N8 C57 C58 174.6(7) . . . . ?
N8 N7 C56 O15 -0.6(10) . . . . ?
N8 N7 C56 C55 177.1(5) . . . . ?
N8 C57 C58 C59 -170.6(7) . . . . ?
N8 C57 C58 C63 5.8(12) . . . . ?
N9 N10 C72 O19 3.1(9) . . . . ?
N9 N10 C72 C71 -172.4(5) . . . . ?
N9 C73 C74 C75 21.3(10) . . . . ?
N9 C73 C74 C79 -164.7(6) . . . . ?
N10 N9 C73 C74 -174.4(6) . . . . ?
N11 N12 C88 O23 0.8(10) . . . . ?
N11 N12 C88 C87 -179.4(6) . . . . ?
N11 C89 C90 C91 -166.1(7) . . . . ?
N11 C89 C90 C95 14.9(11) . . . . ?
N12 N11 C89 C90 -179.4(6) . . . . ?
C1 C27 C28 C29 -3.8(11) . . . . ?
C2 C3 C5 C6 -0.4(17) . . . . ?
C2 C9 C10 O3 -51.4(10) . . . . ?
C2 C9 C10 N2 131.0(7) . . . . ?
C3 C2 C8 C7 -0.9(15) . . . . ?
C3 C2 C9 O4 0.9(11) . . . . ?
C3 C2 C9 C10 -122.3(9) . . . . ?
C3 C5 C6 C7 1(2) . . . . ?
C4 C19 C20 C21 -0.4(12) . . . . ?
C4 C24 C25 O7 -85.5(8) . . . . ?
C4 C24 C25 N4 88.8(7) . . . . ?
C5 C6 C7 C8 -2(2) . . . . ?
C6 C7 C8 C2 2.0(19) . . . . ?
C8 C2 C3 C5 0.1(14) . . . . ?
C8 C2 C9 O4 -175.4(8) . . . . ?
C8 C2 C9 C10 61.3(10) . . . . ?
C9 C2 C3 C5 -176.2(9) . . . . ?
C9 C2 C8 C7 175.5(10) . . . . ?
C11 N1 N2 C10 162.2(6) . . . . ?
C11 C12 C13 O2 0.8(11) . . . . ?
C11 C12 C13 C14 179.4(6) . . . . ?
C11 C12 C17 C16 -178.7(7) . . . . ?
C12 C13 C14 O1 179.6(6) . . . . ?
C12 C13 C14 C15 -2.0(11) . . . . ?
C13 C12 C17 C16 -2.6(11) . . . . ?
C13 C14 C15 C16 -0.2(12) . . . . ?
C14 C15 C16 C17 1.2(12) . . . . ?
C15 C16 C17 C12 0.2(12) . . . . ?
C17 C12 C13 O2 -175.3(7) . . . . ?
C17 C12 C13 C14 3.4(10) . . . . ?
C18 O1 C14 C13 -171.7(8) . . . . ?
C18 O1 C14 C15 10.0(12) . . . . ?
C19 C4 C23 C22 0.4(11) . . . . ?
C19 C4 C24 O8 -162.5(6) . . . . ?
C19 C4 C24 C25 77.7(8) . . . . ?
C19 C20 C21 C22 0.4(13) . . . . ?
C20 C21 C22 C23 0.0(14) . . . . ?
C21 C22 C23 C4 -0.4(13) . . . . ?
C23 C4 C19 C20 0.0(11) . . . . ?
C23 C4 C24 O8 20.0(9) . . . . ?
C23 C4 C24 C25 -99.8(7) . . . . ?
C24 C4 C19 C20 -177.5(7) . . . . ?
C24 C4 C23 C22 178.0(7) . . . . ?
C26 N3 N4 C25 154.6(6) . . . . ?
C26 C27 C28 C29 179.8(7) . . . . ?
C27 C1 C31 O5 178.0(5) . . . . ?
C27 C1 C31 C30 -2.6(10) . . . . ?
C27 C28 C29 C30 0.5(11) . . . . ?
C28 C29 C30 C31 1.6(12) . . . . ?
C29 C30 C31 O5 178.8(7) . . . . ?
C29 C30 C31 C1 -0.5(11) . . . . ?
C31 C1 C27 C26 -179.0(6) . . . . ?
C31 C1 C27 C28 4.7(9) . . . . ?
C32 O5 C31 C1 -167.9(6) . . . . ?
C32 O5 C31 C30 12.7(10) . . . . ?
C33 C34 C35 C36 -1.1(18) . . . . ?
C33 C39 C40 O11 87.2(7) . . . . ?
C33 C39 C40 N6 -89.8(7) . . . . ?
C34 C33 C38 C37 0.3(12) . . . . ?
C34 C33 C39 O12 -146.2(7) . . . . ?
C34 C33 C39 C40 94.9(8) . . . . ?
C34 C35 C36 C37 1.4(17) . . . . ?
C35 C36 C37 C38 -0.9(14) . . . . ?
C36 C37 C38 C33 0.0(13) . . . . ?
C38 C33 C34 C35 0.2(15) . . . . ?
C38 C33 C39 O12 33.6(9) . . . . ?
C38 C33 C39 C40 -85.4(8) . . . . ?
C39 C33 C34 C35 180.0(9) . . . . ?
C39 C33 C38 C37 -179.5(7) . . . . ?
C41 N5 N6 C40 -153.5(6) . . . . ?
C41 C42 C43 C44 173.6(9) . . . . ?
C41 C42 C47 O10 4.3(12) . . . . ?
C41 C42 C47 C46 -173.5(7) . . . . ?
C42 C43 C44 C45 0.1(15) . . . . ?
C43 C42 C47 O10 177.8(7) . . . . ?
C43 C42 C47 C46 -0.1(11) . . . . ?
C43 C44 C45 C46 0.8(15) . . . . ?
C44 C45 C46 O9 179.1(8) . . . . ?
C44 C45 C46 C47 -1.4(14) . . . . ?
C45 C46 C47 O10 -177.0(7) . . . . ?
C45 C46 C47 C42 1.0(11) . . . . ?
C47 C42 C43 C44 -0.5(14) . . . . ?
C48 O9 C46 C45 19.6(11) . . . . ?
C48 O9 C46 C47 -160.0(6) . . . . ?
C49 C50 C51 C52 0.9(13) . . . . ?
C49 C55 C56 O15 101.3(7) . . . . ?
C49 C55 C56 N7 -76.7(7) . . . . ?
C50 C49 C54 C53 -0.7(12) . . . . ?
C50 C49 C55 O16 71.6(8) . . . . ?
C50 C49 C55 C56 -47.4(9) . . . . ?
C50 C51 C52 C53 -0.4(13) . . . . ?
C51 C52 C53 C54 -0.6(14) . . . . ?
C52 C53 C54 C49 1.1(14) . . . . ?
C54 C49 C50 C51 -0.4(12) . . . . ?
C54 C49 C55 O16 -106.2(8) . . . . ?
C54 C49 C55 C56 134.8(7) . . . . ?
C55 C49 C50 C51 -178.2(7) . . . . ?
C55 C49 C54 C53 177.2(8) . . . . ?
C56 N7 N8 La2 35.8(6) . . . . ?
C56 N7 N8 C57 -153.4(6) . . . . ?
C57 C58 C59 C60 174.0(7) . . . . ?
C57 C58 C63 O14 4.5(11) . . . . ?
C57 C58 C63 C62 -175.5(7) . . . . ?
C58 C59 C60 C61 1.9(12) . . . . ?
C59 C58 C63 O14 -179.3(6) . . . . ?
C59 C58 C63 C62 0.7(9) . . . . ?
C59 C60 C61 C62 0.6(11) . . . . ?
C60 C61 C62 O13 177.8(6) . . . . ?
C60 C61 C62 C63 -2.6(11) . . . . ?
C61 C62 C63 O14 -178.1(6) . . . . ?
C61 C62 C63 C58 1.9(10) . . . . ?
C63 C58 C59 C60 -2.6(11) . . . . ?
C64 O13 C62 C61 3.9(10) . . . . ?
C64 O13 C62 C63 -175.7(7) . . . . ?
C65 C66 C67 C68 1.1(11) . . . . ?
C65 C71 C72 O19 -70.3(8) . . . . ?
C65 C71 C72 N10 105.4(7) . . . . ?
C66 C65 C70 C69 0.3(11) . . . . ?
C66 C65 C71 O20 31.4(8) . . . . ?
C66 C65 C71 C72 -89.5(7) . . . . ?
C66 C67 C68 C69 -2.2(12) . . . . ?
C67 C68 C69 C70 2.3(13) . . . . ?
C68 C69 C70 C65 -1.3(12) . . . . ?
C70 C65 C66 C67 -0.2(10) . . . . ?
C70 C65 C71 O20 -152.3(6) . . . . ?
C70 C65 C71 C72 86.7(8) . . . . ?
C71 C65 C66 C67 176.1(6) . . . . ?
C71 C65 C70 C69 -176.0(7) . . . . ?
C73 N9 N10 C72 162.1(6) . . . . ?
C73 C74 C75 O18 0.4(10) . . . . ?
C73 C74 C75 C76 179.9(6) . . . . ?
C73 C74 C79 C78 -179.4(6) . . . . ?
C74 C75 C76 O17 177.1(5) . . . . ?
C74 C75 C76 C77 -3.3(9) . . . . ?
C75 C74 C79 C78 -5.4(10) . . . . ?
C75 C76 C77 C78 -0.2(10) . . . . ?
C76 C77 C78 C79 1.0(11) . . . . ?
C77 C78 C79 C74 1.8(11) . . . . ?
C79 C74 C75 O18 -173.6(6) . . . . ?
C79 C74 C75 C76 6.0(9) . . . . ?
C80 O17 C76 C75 -167.1(6) . . . . ?
C80 O17 C76 C77 13.4(9) . . . . ?
C81 C82 C83 C84 2(2) . . . . ?
C81 C87 C88 O23 -54.9(8) . . . . ?
C81 C87 C88 N12 125.3(7) . . . . ?
C82 C81 C86 C85 -1.7(13) . . . . ?
C82 C81 C87 O24 -115.1(9) . . . . ?
C82 C81 C87 C88 122.3(9) . . . . ?
C82 C83 C84 C85 -1(2) . . . . ?
C83 C84 C85 C86 -0.4(18) . . . . ?
C84 C85 C86 C81 1.9(15) . . . . ?
C86 C81 C82 C83 -0.1(18) . . . . ?
C86 C81 C87 O24 60.0(9) . . . . ?
C86 C81 C87 C88 -62.6(9) . . . . ?
C87 C81 C82 C83 175.1(12) . . . . ?
C87 C81 C86 C85 -176.9(8) . . . . ?
C89 N11 N12 C88 172.2(6) . . . . ?
C89 C90 C91 C92 177.3(7) . . . . ?
C89 C90 C95 O22 5.2(10) . . . . ?
C89 C90 C95 C94 -174.2(6) . . . . ?
C90 C91 C92 C93 -0.9(11) . . . . ?
C91 C90 C95 O22 -173.8(6) . . . . ?
C91 C90 C95 C94 6.8(9) . . . . ?
C91 C92 C93 C94 2.0(11) . . . . ?
C92 C93 C94 O21 -177.8(6) . . . . ?
C92 C93 C94 C95 1.5(10) . . . . ?
C93 C94 C95 O22 174.8(6) . . . . ?
C93 C94 C95 C90 -5.8(9) . . . . ?
C95 C90 C91 C92 -3.7(11) . . . . ?
C96 O21 C94 C93 9.0(10) . . . . ?
C96 O21 C94 C95 -170.4(6) . . . . ?

_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 3.687
_oxdiff_exptl_absorpt_empirical_full_min 0.507
####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1954849'
loop_
_audit_author_name
_audit_author_address
'Ge Li'
;Lanzhou University
China
;
_audit_update_record             
;
2020-06-25 deposited with the CCDC.	2020-07-10 downloaded from the CCDC.
;
_audit_creation_date             2020-06-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C96 H88 La3 N12 O24, 7(H2 O), N O3, 4(C2 H3 N)'
_chemical_formula_sum            'C104 H114 La3 N17 O34'
_chemical_formula_weight         2562.85
_chemical_absolute_configuration ad
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   14.6403(11)
_cell_length_b                   26.197(2)
_cell_length_c                   29.383(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11269.5(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9810
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.486
_cell_measurement_theta_min      2.199
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1277 before and 0.0592 after correction. The Ratio of minimum to maximum transmission is 0.7629. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5200
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            62056
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         1.554
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                20739
_reflns_number_total             22165
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 
;
 Flack x determined using 8918 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1461
_refine_ls_number_reflns         22165
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.068
_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)+(0.0413P)²+7.1446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0833
_refine_special_details          
;
The structure was solved and refined using the OLEX2 program suite , equipped with ShelXT and ShelXL program . Least-squares refinement routines were performed in refinement. All the hydrogen atoms on carbon atoms were placed in calculated positions, and their coordinates and displacement parameters were constrained to ride on the carrier atom. Hydrogen atoms on methyl groups were refined with a riding rotating model. Hydrogen atoms of hydroxyls and water molecules were located from difference density maps.

In compound 1a and 1b, the hydrogen atom on N is determined not only by the Q peak, but also by the C-O bond and the C-N bond length to determine whether the amide group has removed the hydrogen on an N atom. Finally, it is determined that there are two N atoms on the host molecule to remove the protons. Because each of the phenolic hydroxyl groups on the six ligands removes one hydrogen, a total of six negative charges. Plus two negative charges of amide group, so the main molecule has a unit positive charge.

After the main molecular structure is determined, the free Q peak is identified as water molecule or acetonitrile molecule. Some water molecules with large displacement parameters were refined with partial occupancy in order to get acceptable displacement parameters. In addition, a nitro or nitroso group was identified to balance the charge.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O12-H12
 0.85 with sigma of 0.01
 O16-H16
 0.85 with sigma of 0.01
 O29-N13 = N13-O28
 1.2 with sigma of 0.02
 O28-O29 = O29-O30
 2.2 with sigma of 0.02
 N13-O30
 1.2 with sigma of 0.02
 C39-H12
 1.891536 with sigma of 0.02
 La1-H12
 3.253467 with sigma of 0.02
 C55-H16
 1.895934 with sigma of 0.02
 La3-H16
 3.163865 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C97) \\sim Ueq, Uanis(N14) \\sim Ueq, Uanis(C98) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(N13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N13) \\sim Ueq, Uanis(O28) \\sim Ueq, Uanis(O29) \\sim Ueq, Uanis(O30)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N14, C97, C98
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O28, O29, O30, N13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O26(0.5) H26A(0.5) H26B(0.5) O34(0.5) H34A(0.5) H34B(0.5) O35(0.5)
 H35A(0.5) H35B(0.5) O36(0.5) H36A(0.5) H36B(0.5)
6.a Riding coordinates:
 O25(H25A,H25B), O26(H26A,H26B), O27(H27A,H27B), O31(H31A,H31B), O32(H32D,
 H32E), O33(H33A,H33B), O34(H34A,H34B), O35(H35A,H35B), O36(H36A,H36B)
6.b Ternary CH refined with riding coordinates:
 C9(H9), C24(H24A), C39(H39), C55(H55), C71(H71), C87(H87)
6.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4A), N10(H10), N12(H12A), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8A),
  C11(H11), C15(H15), C16(H16A), C17(H17), C19(H19), C20(H20A), C21(H21),
 C22(H22), C23(H23), C26(H26), C28(H28), C29(H29), C30(H30), C34(H34), C35(H35),
  C36(H36), C37(H37), C38(H38), C41(H41), C43(H43), C44(H44), C45(H45),
 C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C57(H57), C59(H59), C60(H60),
  C61(H61), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C73(H73),
 C77(H77), C78(H78), C79(H79), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86),
  C89(H89), C91(H91), C92(H92), C93(H93)
6.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C32(H32A,H32B,H32C), C48(H48A,H48B,H48C), C64(H64A,H64B,
 H64C), C80(H80A,H80B,H80C), C96(H96A,H96B,H96C), C98(H98A,H98B,H98C),
 C100(H10A,H10B,H10C), C102(H10D,H10E,H10F), C104(H10G,H10H,H10I)
6.e Idealised tetrahedral OH refined as rotating group:
 O4(H4), O8(H8), O20(H20), O24(H24)
;
_atom_sites_solution_hydrogens   mixed
_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
La1 La 0.98708(2) 0.43543(2) 0.55862(2) 0.01667(8) Uani 1 1 d D . . . .
La2 La 0.93345(2) 0.45798(2) 0.68866(2) 0.01551(8) Uani 1 1 d . . . . .
La3 La 0.83518(2) 0.55307(2) 0.78096(2) 0.01608(8) Uani 1 1 d D . . . .
O1 O 0.9589(4) 0.28369(18) 0.47043(16) 0.0354(12) Uani 1 1 d . . . . .
O2 O 0.9977(4) 0.37686(17) 0.49479(14) 0.0306(11) Uani 1 1 d . . . . .
O3 O 1.0977(3) 0.51189(17) 0.54988(16) 0.0284(11) Uani 1 1 d . . . . .
O4 O 1.1416(4) 0.6153(2) 0.4731(2) 0.0465(14) Uani 1 1 d . . . . .
H4 H 1.093439 0.630065 0.467587 0.070 Uiso 1 1 calc R U . . .
O5 O 1.0543(3) 0.53871(16) 0.67846(14) 0.0241(9) Uani 1 1 d . . . . .
O6 O 0.9489(3) 0.50208(15) 0.61493(14) 0.0196(9) Uani 1 1 d . . . . .
O7 O 0.8259(3) 0.42317(17) 0.52314(15) 0.0284(10) Uani 1 1 d . . . . .
O8 O 0.7051(4) 0.47374(19) 0.43004(15) 0.0336(11) Uani 1 1 d . . . . .
H8 H 0.697253 0.456419 0.407124 0.050 Uiso 1 1 calc R U . . .
O9 O 0.7198(3) 0.49753(16) 0.82711(14) 0.0241(10) Uani 1 1 d . . . . .
O10 O 0.8221(3) 0.45835(15) 0.76150(13) 0.0197(9) Uani 1 1 d . . . . .
O11 O 0.8924(3) 0.39427(15) 0.62470(14) 0.0179(9) Uani 1 1 d . . . . .
O12 O 0.9875(3) 0.33438(15) 0.57037(14) 0.0223(9) Uani 1 1 d D . . . .
H12 H 0.992(4) 0.3145(10) 0.5470(9) 0.033 Uiso 1 1 d D U . . .
O13 O 1.1580(3) 0.40345(16) 0.55985(15) 0.0233(9) Uani 1 1 d . . . . .
O14 O 1.0669(3) 0.42160(16) 0.63601(14) 0.0214(9) Uani 1 1 d . . . . .
O15 O 0.9857(3) 0.50151(15) 0.76398(13) 0.0193(9) Uani 1 1 d . . . . .
O16 O 0.9255(3) 0.51080(17) 0.84720(14) 0.0259(10) Uani 1 1 d D . . . .
H16 H 0.939(3) 0.5285(15) 0.8710(11) 0.039 Uiso 1 1 d D U . . .
O17 O 0.7606(3) 0.46813(15) 0.65339(14) 0.0220(9) Uani 1 1 d . . . . .
O18 O 0.8469(3) 0.53779(15) 0.69836(13) 0.0190(9) Uani 1 1 d . . . . .
O19 O 0.9643(3) 0.61967(16) 0.79131(15) 0.0244(10) Uani 1 1 d . . . . .
O20 O 0.9909(3) 0.75299(16) 0.78016(17) 0.0310(10) Uani 1 1 d . . . . .
H20 H 1.024732 0.775367 0.789995 0.047 Uiso 1 1 calc R U . . .
O21 O 0.9613(3) 0.60522(18) 0.91278(15) 0.0290(10) Uani 1 1 d . . . . .
O22 O 0.8233(3) 0.59055(16) 0.85794(14) 0.0230(9) Uani 1 1 d . . . . .
O23 O 0.6726(3) 0.55277(16) 0.74552(14) 0.0251(9) Uani 1 1 d . . . . .
O24 O 0.5070(3) 0.64176(19) 0.70418(18) 0.0390(12) Uani 1 1 d . . . . .
H24 H 0.511343 0.654927 0.678954 0.059 Uiso 1 1 calc R U . . .
N1 N 1.0392(4) 0.4747(2) 0.47184(19) 0.0256(12) Uani 1 1 d . . . . .
N2 N 1.0726(4) 0.5244(2) 0.47515(18) 0.0267(12) Uani 1 1 d . . . . .
H2 H 1.074357 0.544214 0.451850 0.032 Uiso 1 1 calc R U . . .
N3 N 0.8785(3) 0.51774(19) 0.53052(17) 0.0206(11) Uani 1 1 d . . . . .
N4 N 0.8142(4) 0.5039(2) 0.49781(18) 0.0253(12) Uani 1 1 d . . . . .
H4A H 0.792935 0.525477 0.478449 0.030 Uiso 1 1 calc R U . . .
N5 N 0.8684(4) 0.36734(19) 0.71047(17) 0.0209(11) Uani 1 1 d . . . . .
N6 N 0.8986(4) 0.32987(19) 0.67938(17) 0.0224(11) Uani 1 1 d . . . . .
N7 N 1.0550(4) 0.42469(19) 0.78161(17) 0.0244(11) Uani 1 1 d . . . . .
N8 N 1.0719(4) 0.41980(19) 0.73409(17) 0.0241(11) Uani 1 1 d . . . . .
N9 N 0.8531(3) 0.63655(18) 0.72310(17) 0.0197(10) Uani 1 1 d . . . . .
N10 N 0.9029(4) 0.6764(2) 0.74253(18) 0.0231(12) Uani 1 1 d . . . . .
H10 H 0.897630 0.707430 0.733288 0.028 Uiso 1 1 calc R U . . .
N11 N 0.7138(3) 0.6345(2) 0.79362(18) 0.0226(11) Uani 1 1 d . . . . .
N12 N 0.6440(3) 0.6357(2) 0.76140(18) 0.0239(12) Uani 1 1 d . . . . .
H12A H 0.612679 0.662922 0.756492 0.029 Uiso 1 1 calc R U . . .
C1 C 0.9667(4) 0.5518(2) 0.6131(2) 0.0203(12) Uani 1 1 d . . . . .
C2 C 1.2297(5) 0.5991(3) 0.5407(3) 0.0379(18) Uani 1 1 d . . . . .
C3 C 1.3036(6) 0.6217(4) 0.5193(3) 0.058(3) Uani 1 1 d . . . . .
H3 H 1.298233 0.631767 0.489105 0.070 Uiso 1 1 calc R U . . .
C4 C 0.6202(5) 0.4490(3) 0.4981(2) 0.0332(16) Uani 1 1 d . . . . .
C5 C 1.3841(7) 0.6294(5) 0.5417(5) 0.082(4) Uani 1 1 d . . . . .
H5 H 1.433367 0.643860 0.526462 0.098 Uiso 1 1 calc R U . . .
C6 C 1.3924(7) 0.6160(5) 0.5866(5) 0.081(4) Uani 1 1 d . . . . .
H6 H 1.446711 0.622381 0.601966 0.097 Uiso 1 1 calc R U . . .
C7 C 1.3210(7) 0.5932(4) 0.6087(4) 0.067(3) Uani 1 1 d . . . . .
H7 H 1.326857 0.584089 0.639180 0.081 Uiso 1 1 calc R U . . .
C8 C 1.2395(6) 0.5838(4) 0.5857(3) 0.051(2) Uani 1 1 d . . . . .
H8A H 1.191757 0.567271 0.600434 0.061 Uiso 1 1 calc R U . . .
C9 C 1.1382(5) 0.5947(3) 0.5169(3) 0.0375(18) Uani 1 1 d . . . . .
H9 H 1.094392 0.615070 0.534343 0.045 Uiso 1 1 calc R U . . .
C10 C 1.1018(4) 0.5398(3) 0.5156(2) 0.0273(14) Uani 1 1 d . . . . .
C11 C 1.0354(4) 0.4573(3) 0.4309(2) 0.0239(13) Uani 1 1 d . . . . .
H11 H 1.046840 0.480164 0.407342 0.029 Uiso 1 1 calc R U . . .
C12 C 1.0150(4) 0.4057(2) 0.4187(2) 0.0249(14) Uani 1 1 d . . . . .
C13 C 0.9958(4) 0.3676(2) 0.4516(2) 0.0228(13) Uani 1 1 d . . . . .
C14 C 0.9765(5) 0.3175(2) 0.4358(2) 0.0279(14) Uani 1 1 d . . . . .
C15 C 0.9789(5) 0.3056(3) 0.3903(2) 0.0339(16) Uani 1 1 d . . . . .
H15 H 0.966982 0.272342 0.380857 0.041 Uiso 1 1 calc R U . . .
C16 C 0.9991(5) 0.3431(3) 0.3584(2) 0.0379(18) Uani 1 1 d . . . . .
H16A H 1.000186 0.335006 0.327590 0.045 Uiso 1 1 calc R U . . .
C17 C 1.0173(5) 0.3920(3) 0.3721(2) 0.0309(15) Uani 1 1 d . . . . .
H17 H 1.031422 0.416629 0.350417 0.037 Uiso 1 1 calc R U . . .
C18 C 0.9276(7) 0.2339(3) 0.4577(3) 0.053(2) Uani 1 1 d . . . . .
H18A H 0.872725 0.236933 0.440087 0.079 Uiso 1 1 calc R U . . .
H18B H 0.915452 0.214255 0.484635 0.079 Uiso 1 1 calc R U . . .
H18C H 0.973773 0.217133 0.439964 0.079 Uiso 1 1 calc R U . . .
C19 C 0.5960(5) 0.4132(4) 0.5302(3) 0.044(2) Uani 1 1 d . . . . .
H19 H 0.631009 0.383874 0.533855 0.052 Uiso 1 1 calc R U . . .
C20 C 0.5183(6) 0.4209(4) 0.5575(3) 0.060(3) Uani 1 1 d . . . . .
H20A H 0.501386 0.396728 0.579112 0.072 Uiso 1 1 calc R U . . .
C21 C 0.4678(6) 0.4645(5) 0.5520(3) 0.063(3) Uani 1 1 d . . . . .
H21 H 0.416254 0.469425 0.569951 0.076 Uiso 1 1 calc R U . . .
C22 C 0.4914(7) 0.5012(5) 0.5206(3) 0.066(3) Uani 1 1 d . . . . .
H22 H 0.456504 0.530590 0.517413 0.079 Uiso 1 1 calc R U . . .
C23 C 0.5691(6) 0.4934(3) 0.4934(3) 0.046(2) Uani 1 1 d . . . . .
H23 H 0.586355 0.518049 0.472317 0.056 Uiso 1 1 calc R U . . .
C24 C 0.7055(5) 0.4414(3) 0.4692(2) 0.0291(15) Uani 1 1 d . . . . .
H24A H 0.710047 0.405573 0.459775 0.035 Uiso 1 1 calc R U . . .
C25 C 0.7881(4) 0.4557(3) 0.4984(2) 0.0233(13) Uani 1 1 d . . . . .
C26 C 0.8769(4) 0.5650(2) 0.5426(2) 0.0226(13) Uani 1 1 d . . . . .
H26 H 0.838543 0.587319 0.527025 0.027 Uiso 1 1 calc R U . . .
C27 C 0.9323(5) 0.5848(2) 0.5793(2) 0.0226(13) Uani 1 1 d . . . . .
C28 C 0.9479(5) 0.6368(2) 0.5824(2) 0.0299(15) Uani 1 1 d . . . . .
H28 H 0.921863 0.658379 0.560898 0.036 Uiso 1 1 calc R U . . .
C29 C 1.0007(5) 0.6576(2) 0.6165(2) 0.0328(16) Uani 1 1 d . . . . .
H29 H 1.011035 0.692555 0.617594 0.039 Uiso 1 1 calc R U . . .
C30 C 1.0382(4) 0.6257(2) 0.6492(2) 0.0271(15) Uani 1 1 d . . . . .
H30 H 1.074406 0.639408 0.672156 0.033 Uiso 1 1 calc R U . . .
C31 C 1.0221(4) 0.5737(2) 0.6480(2) 0.0208(12) Uani 1 1 d . . . . .
C32 C 1.1232(4) 0.5559(3) 0.7094(2) 0.0304(15) Uani 1 1 d . . . . .
H32A H 1.096355 0.578230 0.731534 0.046 Uiso 1 1 calc R U . . .
H32B H 1.169744 0.573863 0.692878 0.046 Uiso 1 1 calc R U . . .
H32C H 1.149856 0.526992 0.724532 0.046 Uiso 1 1 calc R U . . .
C33 C 0.8477(5) 0.2834(2) 0.5809(2) 0.0245(14) Uani 1 1 d . . . . .
C34 C 0.8140(6) 0.2377(3) 0.5988(3) 0.047(2) Uani 1 1 d . . . . .
H34 H 0.842915 0.222909 0.623707 0.056 Uiso 1 1 calc R U . . .
C35 C 0.7395(7) 0.2145(4) 0.5804(3) 0.062(3) Uani 1 1 d . . . . .
H35 H 0.717669 0.184457 0.593353 0.074 Uiso 1 1 calc R U . . .
C36 C 0.6957(5) 0.2349(3) 0.5427(3) 0.0397(18) Uani 1 1 d . . . . .
H36 H 0.645482 0.218622 0.529816 0.048 Uiso 1 1 calc R U . . .
C37 C 0.7286(6) 0.2800(3) 0.5247(3) 0.0417(19) Uani 1 1 d . . . . .
H37 H 0.700429 0.294215 0.499334 0.050 Uiso 1 1 calc R U . . .
C38 C 0.8021(5) 0.3041(3) 0.5439(2) 0.0353(17) Uani 1 1 d . . . . .
H38 H 0.821909 0.335018 0.531800 0.042 Uiso 1 1 calc R U . . .
C39 C 0.9314(4) 0.3082(2) 0.60233(19) 0.0193(12) Uani 1 1 d D . . . .
H39 H 0.968013 0.281478 0.616929 0.023 Uiso 1 1 calc R U . . .
C40 C 0.9059(4) 0.3476(2) 0.6381(2) 0.0185(13) Uani 1 1 d . . . . .
C41 C 0.8255(5) 0.3466(2) 0.7444(2) 0.0271(15) Uani 1 1 d . . . . .
H41 H 0.824175 0.311122 0.745090 0.033 Uiso 1 1 calc R U . . .
C42 C 0.7792(5) 0.3728(2) 0.7817(2) 0.0299(15) Uani 1 1 d . . . . .
C43 C 0.7269(6) 0.3409(3) 0.8102(3) 0.050(2) Uani 1 1 d . . . . .
H43 H 0.729314 0.305781 0.805958 0.060 Uiso 1 1 calc R U . . .
C44 C 0.6728(7) 0.3601(3) 0.8439(3) 0.053(2) Uani 1 1 d . . . . .
H44 H 0.639525 0.338312 0.862560 0.064 Uiso 1 1 calc R U . . .
C45 C 0.6682(6) 0.4128(3) 0.8499(3) 0.047(2) Uani 1 1 d . . . . .
H45 H 0.630233 0.426605 0.872070 0.056 Uiso 1 1 calc R U . . .
C46 C 0.7200(5) 0.4443(2) 0.8228(2) 0.0285(15) Uani 1 1 d . . . . .
C47 C 0.7782(4) 0.4255(2) 0.7869(2) 0.0237(13) Uani 1 1 d . . . . .
C48 C 0.6426(4) 0.5192(3) 0.8499(3) 0.0299(15) Uani 1 1 d . . . . .
H48A H 0.647091 0.512524 0.881985 0.045 Uiso 1 1 calc R U . . .
H48B H 0.587551 0.504196 0.838265 0.045 Uiso 1 1 calc R U . . .
H48C H 0.641403 0.555387 0.844862 0.045 Uiso 1 1 calc R U . . .
C49 C 1.0824(5) 0.4904(3) 0.8672(2) 0.0286(15) Uani 1 1 d . . . . .
C50 C 1.1346(5) 0.5305(3) 0.8512(2) 0.0361(17) Uani 1 1 d . . . . .
H50 H 1.117925 0.547039 0.824475 0.043 Uiso 1 1 calc R U . . .
C51 C 1.2115(5) 0.5462(4) 0.8747(3) 0.046(2) Uani 1 1 d . . . . .
H51 H 1.247446 0.572565 0.863373 0.055 Uiso 1 1 calc R U . . .
C52 C 1.2344(5) 0.5223(4) 0.9150(3) 0.047(2) Uani 1 1 d . . . . .
H52 H 1.284863 0.533488 0.931397 0.057 Uiso 1 1 calc R U . . .
C53 C 1.1834(6) 0.4825(4) 0.9309(3) 0.053(2) Uani 1 1 d . . . . .
H53 H 1.199865 0.466565 0.958008 0.064 Uiso 1 1 calc R U . . .
C54 C 1.1080(6) 0.4656(4) 0.9073(3) 0.046(2) Uani 1 1 d . . . . .
H54 H 1.074349 0.438027 0.918021 0.055 Uiso 1 1 calc R U . . .
C55 C 0.9969(4) 0.4738(2) 0.8429(2) 0.0245(13) Uani 1 1 d D . . . .
H55 H 0.976114 0.441369 0.855858 0.029 Uiso 1 1 calc R U . . .
C56 C 1.0125(4) 0.4668(2) 0.79140(19) 0.0217(13) Uani 1 1 d . . . . .
C57 C 1.1428(4) 0.3923(2) 0.7255(2) 0.0244(14) Uani 1 1 d . . . . .
H57 H 1.170956 0.377185 0.750451 0.029 Uiso 1 1 calc R U . . .
C58 C 1.1837(4) 0.3822(2) 0.6818(2) 0.0237(13) Uani 1 1 d . . . . .
C59 C 1.2700(5) 0.3576(3) 0.6830(3) 0.0326(16) Uani 1 1 d . . . . .
H59 H 1.292876 0.346469 0.710785 0.039 Uiso 1 1 calc R U . . .
C60 C 1.3204(5) 0.3498(3) 0.6445(2) 0.0316(16) Uani 1 1 d . . . . .
H60 H 1.377482 0.334335 0.646171 0.038 Uiso 1 1 calc R U . . .
C61 C 1.2842(4) 0.3657(3) 0.6019(2) 0.0261(14) Uani 1 1 d . . . . .
H61 H 1.317879 0.361263 0.575334 0.031 Uiso 1 1 calc R U . . .
C62 C 1.1989(4) 0.3878(2) 0.6003(2) 0.0210(13) Uani 1 1 d . . . . .
C63 C 1.1459(4) 0.3983(2) 0.6397(2) 0.0204(13) Uani 1 1 d . . . . .
C64 C 1.2102(6) 0.3972(3) 0.5190(2) 0.042(2) Uani 1 1 d . . . . .
H64A H 1.225804 0.361830 0.515320 0.063 Uiso 1 1 calc R U . . .
H64B H 1.265047 0.417139 0.521022 0.063 Uiso 1 1 calc R U . . .
H64C H 1.174760 0.408352 0.493428 0.063 Uiso 1 1 calc R U . . .
C65 C 1.1177(4) 0.6916(2) 0.7759(2) 0.0265(14) Uani 1 1 d . . . . .
C66 C 1.1439(5) 0.7095(3) 0.7335(2) 0.0328(16) Uani 1 1 d . . . . .
H66 H 1.105660 0.730839 0.716914 0.039 Uiso 1 1 calc R U . . .
C67 C 1.2287(5) 0.6948(3) 0.7162(3) 0.0403(18) Uani 1 1 d . . . . .
H67 H 1.246984 0.706893 0.687889 0.048 Uiso 1 1 calc R U . . .
C68 C 1.2856(6) 0.6630(3) 0.7398(3) 0.046(2) Uani 1 1 d . . . . .
H68 H 1.341743 0.653559 0.727649 0.056 Uiso 1 1 calc R U . . .
C69 C 1.2590(5) 0.6452(3) 0.7818(3) 0.0441(19) Uani 1 1 d . . . . .
H69 H 1.297342 0.623535 0.798033 0.053 Uiso 1 1 calc R U . . .
C70 C 1.1760(5) 0.6593(3) 0.8001(3) 0.0350(16) Uani 1 1 d . . . . .
H70 H 1.158688 0.647201 0.828557 0.042 Uiso 1 1 calc R U . . .
C71 C 1.0234(4) 0.7049(2) 0.7941(2) 0.0243(14) Uani 1 1 d . . . . .
H71 H 1.024592 0.703521 0.827415 0.029 Uiso 1 1 calc R U . . .
C72 C 0.9589(4) 0.6635(2) 0.7762(2) 0.0213(13) Uani 1 1 d . . . . .
C73 C 0.8192(4) 0.6452(2) 0.6839(2) 0.0236(13) Uani 1 1 d . . . . .
H73 H 0.824318 0.677860 0.671704 0.028 Uiso 1 1 calc R U . . .
C74 C 0.7734(4) 0.6064(2) 0.6578(2) 0.0203(13) Uani 1 1 d . . . . .
C75 C 0.7895(4) 0.5542(2) 0.66682(19) 0.0193(12) Uani 1 1 d . . . . .
C76 C 0.7419(4) 0.5174(2) 0.6399(2) 0.0202(13) Uani 1 1 d . . . . .
C77 C 0.6859(4) 0.5315(3) 0.6049(2) 0.0252(14) Uani 1 1 d . . . . .
H77 H 0.655554 0.506811 0.587908 0.030 Uiso 1 1 calc R U . . .
C78 C 0.6744(5) 0.5832(3) 0.5946(2) 0.0274(14) Uani 1 1 d . . . . .
H78 H 0.637238 0.592730 0.570401 0.033 Uiso 1 1 calc R U . . .
C79 C 0.7176(5) 0.6203(3) 0.6202(2) 0.0290(15) Uani 1 1 d . . . . .
H79 H 0.710075 0.654537 0.612748 0.035 Uiso 1 1 calc R U . . .
C80 C 0.7032(4) 0.4285(3) 0.6356(3) 0.0323(16) Uani 1 1 d . . . . .
H80A H 0.713619 0.425144 0.603445 0.048 Uiso 1 1 calc R U . . .
H80B H 0.640363 0.437132 0.640862 0.048 Uiso 1 1 calc R U . . .
H80C H 0.717226 0.396876 0.650436 0.048 Uiso 1 1 calc R U . . .
C81 C 0.4822(4) 0.5522(3) 0.7129(2) 0.0295(14) Uani 1 1 d . . . . .
C82 C 0.4589(7) 0.5175(4) 0.6796(3) 0.060(3) Uani 1 1 d . . . . .
H82 H 0.490467 0.517004 0.652159 0.072 Uiso 1 1 calc R U . . .
C83 C 0.3873(8) 0.4829(4) 0.6873(4) 0.074(3) Uani 1 1 d . . . . .
H83 H 0.367470 0.461608 0.663968 0.089 Uiso 1 1 calc R U . . .
C84 C 0.3469(6) 0.4807(4) 0.7292(3) 0.059(3) Uani 1 1 d . . . . .
H84 H 0.303426 0.455723 0.735211 0.071 Uiso 1 1 calc R U . . .
C85 C 0.3694(6) 0.5142(3) 0.7616(3) 0.046(2) Uani 1 1 d . . . . .
H85 H 0.340427 0.513074 0.789791 0.055 Uiso 1 1 calc R U . . .
C86 C 0.4363(5) 0.5508(3) 0.7531(2) 0.0383(17) Uani 1 1 d . . . . .
H86 H 0.449896 0.574719 0.775478 0.046 Uiso 1 1 calc R U . . .
C87 C 0.5511(5) 0.5936(3) 0.7039(2) 0.0288(15) Uani 1 1 d . . . . .
H87 H 0.577277 0.588039 0.673597 0.035 Uiso 1 1 calc R U . . .
C88 C 0.6278(4) 0.5923(3) 0.7384(2) 0.0234(14) Uani 1 1 d . . . . .
C89 C 0.7213(4) 0.6746(2) 0.8185(2) 0.0258(14) Uani 1 1 d . . . . .
H89 H 0.681192 0.701449 0.813340 0.031 Uiso 1 1 calc R U . . .
C90 C 0.7890(4) 0.6803(2) 0.8545(2) 0.0245(14) Uani 1 1 d . . . . .
C91 C 0.8049(5) 0.7291(3) 0.8727(2) 0.0299(15) Uani 1 1 d . . . . .
H91 H 0.769622 0.756441 0.862773 0.036 Uiso 1 1 calc R U . . .
C92 C 0.8703(5) 0.7374(3) 0.9045(2) 0.0302(16) Uani 1 1 d . . . . .
H92 H 0.878671 0.769809 0.916637 0.036 Uiso 1 1 calc R U . . .
C93 C 0.9254(5) 0.6967(3) 0.9190(2) 0.0325(16) Uani 1 1 d . . . . .
H93 H 0.971902 0.702567 0.939864 0.039 Uiso 1 1 calc R U . . .
C94 C 0.9110(4) 0.6475(3) 0.9023(2) 0.0251(14) Uani 1 1 d . . . . .
C95 C 0.8396(4) 0.6376(2) 0.8703(2) 0.0212(13) Uani 1 1 d . . . . .
C96 C 1.0427(5) 0.6131(3) 0.9392(3) 0.0384(18) Uani 1 1 d . . . . .
H96A H 1.084400 0.634240 0.922454 0.058 Uiso 1 1 calc R U . . .
H96B H 1.070950 0.580738 0.945393 0.058 Uiso 1 1 calc R U . . .
H96C H 1.027202 0.629485 0.967358 0.058 Uiso 1 1 calc R U . . .
O25 O 0.7323(6) 0.5937(3) 0.4529(3) 0.091(3) Uani 1 1 d . . . . .
H25A H 0.775726 0.613425 0.445811 0.136 Uiso 1 1 d R U . . .
H25B H 0.691986 0.612495 0.463461 0.136 Uiso 1 1 d R U . . .
O26 O 0.5844(10) 0.6503(6) 0.4801(5) 0.080(5) Uani 0.5 1 d . . P . .
H26A H 0.598162 0.677185 0.495098 0.121 Uiso 0.5 1 d R U P . .
H26B H 0.533152 0.639644 0.473888 0.121 Uiso 0.5 1 d R U P . .
O27 O 0.6422(8) 0.7447(4) 0.7246(4) 0.129(4) Uani 1 1 d . . . . .
H27A H 0.632275 0.775514 0.714598 0.194 Uiso 1 1 d R U . . .
H27B H 0.621075 0.748534 0.751288 0.194 Uiso 1 1 d R U . . .
O28 O 1.0063(11) 0.6948(7) 0.4772(5) 0.204(7) Uani 1 1 d D U . . .
O29 O 0.8488(9) 0.6820(5) 0.4707(5) 0.151(4) Uani 1 1 d D U . . .
O30 O 0.9425(12) 0.6275(7) 0.4449(7) 0.213(7) Uani 1 1 d D U . . .
N13 N 0.9328(14) 0.6687(8) 0.4664(7) 0.171(7) Uani 1 1 d D U . . .
O31 O 0.3310(6) 0.7285(3) 0.2834(5) 0.145(5) Uani 1 1 d . . . . .
H31A H 0.282937 0.713355 0.274470 0.218 Uiso 1 1 d R U . . .
H31B H 0.358257 0.704525 0.294690 0.218 Uiso 1 1 d R U . . .
O32 O 0.4386(8) 0.6642(3) 0.3337(3) 0.122(4) Uani 1 1 d . . . . .
H32D H 0.491707 0.678839 0.337990 0.183 Uiso 1 1 d R U . . .
H32E H 0.441317 0.634809 0.318080 0.183 Uiso 1 1 d R U . . .
O33 O 0.5485(6) 0.7137(3) 0.6401(3) 0.082(2) Uani 1 1 d . . . . .
H33A H 0.595448 0.715919 0.623177 0.123 Uiso 1 1 d R U . . .
H33B H 0.555668 0.741829 0.652527 0.123 Uiso 1 1 d R U . . .
O34 O 0.3003(10) 0.7498(5) 0.4522(5) 0.076(4) Uani 0.5 1 d . . P . .
H34A H 0.337364 0.725435 0.457305 0.114 Uiso 0.5 1 d R U P . .
H34B H 0.294934 0.764755 0.479565 0.114 Uiso 0.5 1 d R U P . .
O35 O 0.6114(12) 0.7216(5) 0.5513(4) 0.079(5) Uani 0.5 1 d . . P . .
H35A H 0.571343 0.745155 0.548107 0.118 Uiso 0.5 1 d R U P . .
H35B H 0.646043 0.746905 0.545547 0.118 Uiso 0.5 1 d R U P . .
O36 O 0.4154(13) 0.6734(7) 0.4285(5) 0.100(6) Uani 0.5 1 d . . P . .
H36A H 0.416978 0.666383 0.401958 0.150 Uiso 0.5 1 d R U P . .
H36B H 0.457038 0.691673 0.434408 0.150 Uiso 0.5 1 d R U P . .
N14 N 0.1064(14) 0.7834(9) 0.6357(7) 0.193(8) Uani 1 1 d . U . . .
C97 C 0.1476(16) 0.7600(8) 0.6057(8) 0.150(7) Uani 1 1 d . U . . .
C98 C 0.2122(14) 0.7349(6) 0.5750(6) 0.151(7) Uani 1 1 d . U . . .
H98A H 0.225977 0.757223 0.549986 0.227 Uiso 1 1 calc R U . . .
H98B H 0.185543 0.703937 0.563535 0.227 Uiso 1 1 calc R U . . .
H98C H 0.267304 0.727004 0.591176 0.227 Uiso 1 1 calc R U . . .
N15 N 0.5658(7) 0.3263(4) 0.6351(4) 0.096(3) Uani 1 1 d . . . . .
C99 C 0.6044(7) 0.3010(4) 0.6592(4) 0.067(3) Uani 1 1 d . . . . .
C100 C 0.6567(10) 0.2679(5) 0.6889(5) 0.107(5) Uani 1 1 d . . . . .
H10A H 0.662234 0.234796 0.675264 0.160 Uiso 1 1 calc R U . . .
H10B H 0.626089 0.264935 0.717692 0.160 Uiso 1 1 calc R U . . .
H10C H 0.716401 0.282188 0.693505 0.160 Uiso 1 1 calc R U . . .
N16 N 0.4599(9) 0.3324(5) 0.7578(5) 0.124(5) Uani 1 1 d . . . . .
C101 C 0.5020(9) 0.3671(5) 0.7515(5) 0.085(4) Uani 1 1 d . . . . .
C102 C 0.5524(9) 0.4119(5) 0.7420(5) 0.104(5) Uani 1 1 d . . . . .
H10D H 0.548278 0.419573 0.710164 0.156 Uiso 1 1 calc R U . . .
H10E H 0.615181 0.406658 0.750199 0.156 Uiso 1 1 calc R U . . .
H10F H 0.527898 0.439769 0.759350 0.156 Uiso 1 1 calc R U . . .
N17 N 0.0751(7) 0.5639(4) 0.3674(4) 0.093(3) Uani 1 1 d . . . . .
C103 C 0.1300(10) 0.5919(5) 0.3627(4) 0.082(4) Uani 1 1 d . . . . .
C104 C 0.2066(15) 0.6266(9) 0.3582(7) 0.211(13) Uani 1 1 d . . . . .
H10G H 0.195366 0.649838 0.333584 0.317 Uiso 1 1 calc R U . . .
H10H H 0.261167 0.607432 0.352083 0.317 Uiso 1 1 calc R U . . .
H10I H 0.214140 0.645459 0.385966 0.317 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O2 2.428(4) . ?
La1 O3 2.589(4) . ?
La1 O6 2.469(4) . ?
La1 O7 2.600(4) . ?
La1 O11 2.618(4) . ?
La1 O12 2.670(4) . ?
La1 O13 2.639(4) . ?
La1 O14 2.582(4) . ?
La1 N1 2.854(5) . ?
La1 N3 2.804(5) . ?
La2 O5 2.774(4) . ?
La2 O6 2.466(4) . ?
La2 O10 2.690(4) . ?
La2 O11 2.584(4) . ?
La2 O14 2.668(4) . ?
La2 O15 2.605(4) . ?
La2 O17 2.747(4) . ?
La2 O18 2.462(4) . ?
La2 N5 2.637(5) . ?
La2 N8 2.626(5) . ?
La3 O9 2.609(4) . ?
La3 O10 2.554(4) . ?
La3 O15 2.632(4) . ?
La3 O16 2.600(4) . ?
La3 O18 2.466(4) . ?
La3 O19 2.590(4) . ?
La3 O22 2.472(4) . ?
La3 O23 2.598(4) . ?
La3 N9 2.782(5) . ?
La3 N11 2.801(5) . ?
O1 C14 1.373(8) . ?
O1 C18 1.432(9) . ?
O2 C13 1.291(7) . ?
O3 C10 1.246(8) . ?
O4 H4 0.8200 . ?
O4 C9 1.397(9) . ?
O5 C31 1.366(7) . ?
O5 C32 1.430(7) . ?
O6 C1 1.330(7) . ?
O7 C25 1.250(8) . ?
O8 H8 0.8200 . ?
O8 C24 1.430(8) . ?
O9 C46 1.400(8) . ?
O9 C48 1.432(7) . ?
O10 C47 1.308(7) . ?
O11 C40 1.298(7) . ?
O12 H12 0.863(13) . ?
O12 C39 1.424(7) . ?
O13 C62 1.391(8) . ?
O13 C64 1.431(8) . ?
O14 C63 1.313(7) . ?
O15 C56 1.276(7) . ?
O16 H16 0.864(14) . ?
O16 C55 1.432(7) . ?
O17 C76 1.379(7) . ?
O17 C80 1.434(7) . ?
O18 C75 1.322(7) . ?
O19 C72 1.232(7) . ?
O20 H20 0.8200 . ?
O20 C71 1.409(7) . ?
O21 C94 1.365(8) . ?
O21 C96 1.437(8) . ?
O22 C95 1.308(7) . ?
O23 C88 1.244(8) . ?
O24 H24 0.8200 . ?
O24 C87 1.418(8) . ?
N1 N2 1.392(7) . ?
N1 C11 1.288(8) . ?
N2 H2 0.8600 . ?
N2 C10 1.327(9) . ?
N3 N4 1.392(7) . ?
N3 C26 1.288(8) . ?
N4 H4A 0.8600 . ?
N4 C25 1.320(8) . ?
N5 N6 1.412(7) . ?
N5 C41 1.298(8) . ?
N6 C40 1.304(8) . ?
N7 N8 1.424(7) . ?
N7 C56 1.300(8) . ?
N8 C57 1.288(8) . ?
N9 N10 1.396(7) . ?
N9 C73 1.274(8) . ?
N10 H10 0.8600 . ?
N10 C72 1.330(8) . ?
N11 N12 1.394(7) . ?
N11 C89 1.284(8) . ?
N12 H12A 0.8600 . ?
N12 C88 1.344(8) . ?
C1 C27 1.410(9) . ?
C1 C31 1.426(8) . ?
C2 C3 1.383(11) . ?
C2 C8 1.388(12) . ?
C2 C9 1.517(11) . ?
C3 H3 0.9300 . ?
C3 C5 1.365(14) . ?
C4 C19 1.376(11) . ?
C4 C23 1.391(11) . ?
C4 C24 1.523(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.369(17) . ?
C6 H6 0.9300 . ?
C6 C7 1.369(15) . ?
C7 H7 0.9300 . ?
C7 C8 1.394(12) . ?
C8 H8A 0.9300 . ?
C9 H9 0.9800 . ?
C9 C10 1.533(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.431(9) . ?
C12 C13 1.419(9) . ?
C12 C17 1.416(9) . ?
C13 C14 1.421(9) . ?
C14 C15 1.372(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(11) . ?
C16 H16A 0.9300 . ?
C16 C17 1.368(10) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C20 1.407(12) . ?
C20 H20A 0.9300 . ?
C20 C21 1.369(15) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(15) . ?
C22 H22 0.9300 . ?
C22 C23 1.403(13) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9800 . ?
C24 C25 1.529(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.447(9) . ?
C27 C28 1.386(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.377(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.386(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.383(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.397(10) . ?
C33 C38 1.388(9) . ?
C33 C39 1.523(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.359(12) . ?
C35 H35 0.9300 . ?
C35 C36 1.389(12) . ?
C36 H36 0.9300 . ?
C36 C37 1.381(11) . ?
C37 H37 0.9300 . ?
C37 C38 1.369(10) . ?
C38 H38 0.9300 . ?
C39 H39 0.9800 . ?
C39 C40 1.521(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.459(9) . ?
C42 C43 1.410(10) . ?
C42 C47 1.390(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.362(11) . ?
C44 H44 0.9300 . ?
C44 C45 1.394(11) . ?
C45 H45 0.9300 . ?
C45 C46 1.373(10) . ?
C46 C47 1.443(9) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.381(10) . ?
C49 C54 1.398(10) . ?
C49 C55 1.504(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.382(10) . ?
C51 H51 0.9300 . ?
C51 C52 1.381(12) . ?
C52 H52 0.9300 . ?
C52 C53 1.366(13) . ?
C53 H53 0.9300 . ?
C53 C54 1.376(11) . ?
C54 H54 0.9300 . ?
C55 H55 0.9800 . ?
C55 C56 1.541(8) . ?
C57 H57 0.9300 . ?
C57 C58 1.441(9) . ?
C58 C59 1.418(9) . ?
C58 C63 1.420(9) . ?
C59 H59 0.9300 . ?
C59 C60 1.365(10) . ?
C60 H60 0.9300 . ?
C60 C61 1.423(9) . ?
C61 H61 0.9300 . ?
C61 C62 1.377(9) . ?
C62 C63 1.421(9) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.383(10) . ?
C65 C70 1.396(10) . ?
C65 C71 1.521(9) . ?
C66 H66 0.9300 . ?
C66 C67 1.397(11) . ?
C67 H67 0.9300 . ?
C67 C68 1.366(12) . ?
C68 H68 0.9300 . ?
C68 C69 1.375(12) . ?
C69 H69 0.9300 . ?
C69 C70 1.379(11) . ?
C70 H70 0.9300 . ?
C71 H71 0.9800 . ?
C71 C72 1.531(8) . ?
C73 H73 0.9300 . ?
C73 C74 1.439(9) . ?
C74 C75 1.415(9) . ?
C74 C79 1.421(9) . ?
C75 C76 1.427(8) . ?
C76 C77 1.367(8) . ?
C77 H77 0.9300 . ?
C77 C78 1.397(9) . ?
C78 H78 0.9300 . ?
C78 C79 1.381(10) . ?
C79 H79 0.9300 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 C82 1.379(11) . ?
C81 C86 1.360(9) . ?
C81 C87 1.504(9) . ?
C82 H82 0.9300 . ?
C82 C83 1.403(14) . ?
C83 H83 0.9300 . ?
C83 C84 1.369(14) . ?
C84 H84 0.9300 . ?
C84 C85 1.336(12) . ?
C85 H85 0.9300 . ?
C85 C86 1.393(11) . ?
C86 H86 0.9300 . ?
C87 H87 0.9800 . ?
C87 C88 1.512(9) . ?
C89 H89 0.9300 . ?
C89 C90 1.456(9) . ?
C90 C91 1.406(9) . ?
C90 C95 1.419(9) . ?
C91 H91 0.9300 . ?
C91 C92 1.354(10) . ?
C92 H92 0.9300 . ?
C92 C93 1.402(10) . ?
C93 H93 0.9300 . ?
C93 C94 1.396(9) . ?
C94 C95 1.428(9) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
O25 H25A 0.8466 . ?
O25 H25B 0.8291 . ?
O26 H26A 0.8545 . ?
O26 H26B 0.8216 . ?
O27 H27A 0.8722 . ?
O27 H27B 0.8498 . ?
O28 N13 1.314(17) . ?
O29 N13 1.285(17) . ?
O30 N13 1.259(18) . ?
O31 H31A 0.8496 . ?
O31 H31B 0.8130 . ?
O32 H32D 0.8759 . ?
O32 H32E 0.8978 . ?
O33 H33A 0.8503 . ?
O33 H33B 0.8275 . ?
O34 H34A 0.8512 . ?
O34 H34B 0.8966 . ?
O35 H35A 0.8557 . ?
O35 H35B 0.8517 . ?
O36 H36A 0.8007 . ?
O36 H36B 0.7942 . ?
N14 C97 1.23(2) . ?
C97 C98 1.46(2) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
N15 C99 1.124(13) . ?
C99 C100 1.448(16) . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
N16 C101 1.116(16) . ?
C101 C102 1.411(18) . ?
C102 H10D 0.9600 . ?
C102 H10E 0.9600 . ?
C102 H10F 0.9600 . ?
N17 C103 1.097(14) . ?
C103 C104 1.45(2) . ?
C104 H10G 0.9600 . ?
C104 H10H 0.9600 . ?
C104 H10I 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 La1 O3 111.84(15) . . ?
O2 La1 O6 168.18(15) . . ?
O2 La1 O7 70.76(16) . . ?
O2 La1 O11 110.28(14) . . ?
O2 La1 O12 58.21(13) . . ?
O2 La1 O13 75.46(15) . . ?
O2 La1 O14 124.23(14) . . ?
O2 La1 N1 61.36(15) . . ?
O2 La1 N3 107.15(15) . . ?
O3 La1 O7 128.60(14) . . ?
O3 La1 O11 136.36(13) . . ?
O3 La1 O12 141.13(14) . . ?
O3 La1 O13 69.74(14) . . ?
O3 La1 N1 57.64(15) . . ?
O3 La1 N3 74.37(15) . . ?
O6 La1 O3 70.19(14) . . ?
O6 La1 O7 98.66(14) . . ?
O6 La1 O11 71.01(13) . . ?
O6 La1 O12 127.95(13) . . ?
O6 La1 O13 115.46(13) . . ?
O6 La1 O14 67.14(13) . . ?
O6 La1 N1 113.83(14) . . ?
O6 La1 N3 61.65(14) . . ?
O7 La1 O11 76.45(13) . . ?
O7 La1 O12 86.06(14) . . ?
O7 La1 O13 145.78(14) . . ?
O7 La1 N1 85.94(14) . . ?
O7 La1 N3 57.46(14) . . ?
O11 La1 O12 59.80(12) . . ?
O11 La1 O13 111.18(13) . . ?
O11 La1 N1 162.33(14) . . ?
O11 La1 N3 103.58(14) . . ?
O12 La1 N1 118.21(14) . . ?
O12 La1 N3 143.33(14) . . ?
O13 La1 O12 71.41(13) . . ?
O13 La1 N1 82.70(14) . . ?
O13 La1 N3 141.81(14) . . ?
O14 La1 O3 85.00(14) . . ?
O14 La1 O7 138.28(14) . . ?
O14 La1 O11 61.88(13) . . ?
O14 La1 O12 75.28(13) . . ?
O14 La1 O13 60.96(13) . . ?
O14 La1 N1 135.76(14) . . ?
O14 La1 N3 128.60(14) . . ?
N3 La1 N1 67.11(15) . . ?
O6 La2 O5 59.28(12) . . ?
O6 La2 O10 138.84(13) . . ?
O6 La2 O11 71.64(13) . . ?
O6 La2 O14 65.84(13) . . ?
O6 La2 O15 120.96(13) . . ?
O6 La2 O17 73.01(13) . . ?
O6 La2 N5 131.96(14) . . ?
O6 La2 N8 123.66(15) . . ?
O10 La2 O5 118.02(12) . . ?
O10 La2 O17 75.03(13) . . ?
O11 La2 O5 124.21(12) . . ?
O11 La2 O10 116.09(12) . . ?
O11 La2 O14 61.18(13) . . ?
O11 La2 O15 165.70(12) . . ?
O11 La2 O17 64.78(12) . . ?
O11 La2 N5 60.74(14) . . ?
O11 La2 N8 107.67(14) . . ?
O14 La2 O5 75.08(13) . . ?
O14 La2 O10 155.00(12) . . ?
O14 La2 O17 119.35(12) . . ?
O15 La2 O5 64.57(12) . . ?
O15 La2 O10 60.03(13) . . ?
O15 La2 O14 115.73(13) . . ?
O15 La2 O17 123.27(13) . . ?
O15 La2 N5 107.08(14) . . ?
O15 La2 N8 60.53(14) . . ?
O17 La2 O5 118.23(12) . . ?
O18 La2 O5 72.15(13) . . ?
O18 La2 O6 75.58(13) . . ?
O18 La2 O10 65.97(12) . . ?
O18 La2 O11 120.86(13) . . ?
O18 La2 O14 138.38(13) . . ?
O18 La2 O15 71.39(13) . . ?
O18 La2 O17 59.15(13) . . ?
O18 La2 N5 123.42(14) . . ?
O18 La2 N8 131.47(14) . . ?
N5 La2 O5 160.56(14) . . ?
N5 La2 O10 65.88(14) . . ?
N5 La2 O14 94.79(14) . . ?
N5 La2 O17 81.17(14) . . ?
N8 La2 O5 81.53(15) . . ?
N8 La2 O10 93.72(14) . . ?
N8 La2 O14 66.00(14) . . ?
N8 La2 O17 160.04(15) . . ?
N8 La2 N5 79.17(16) . . ?
O9 La3 O15 110.75(13) . . ?
O9 La3 N9 144.77(14) . . ?
O9 La3 N11 86.86(14) . . ?
O10 La3 O9 61.71(13) . . ?
O10 La3 O15 61.43(12) . . ?
O10 La3 O16 77.99(13) . . ?
O10 La3 O19 137.36(13) . . ?
O10 La3 O23 80.71(13) . . ?
O10 La3 N9 129.34(13) . . ?
O10 La3 N11 136.24(14) . . ?
O15 La3 N9 102.04(13) . . ?
O15 La3 N11 161.25(14) . . ?
O16 La3 O9 72.70(15) . . ?
O16 La3 O15 59.85(13) . . ?
O16 La3 N9 138.08(15) . . ?
O16 La3 N11 123.20(14) . . ?
O18 La3 O9 117.77(13) . . ?
O18 La3 O10 68.10(13) . . ?
O18 La3 O15 70.85(12) . . ?
O18 La3 O16 129.22(13) . . ?
O18 La3 O19 100.03(13) . . ?
O18 La3 O22 165.93(13) . . ?
O18 La3 O23 70.65(13) . . ?
O18 La3 N9 61.28(13) . . ?
O18 La3 N11 107.35(14) . . ?
O19 La3 O9 141.90(13) . . ?
O19 La3 O15 75.94(13) . . ?
O19 La3 O16 80.10(14) . . ?
O19 La3 O23 135.86(14) . . ?
O19 La3 N9 58.23(14) . . ?
O19 La3 N11 86.22(14) . . ?
O22 La3 O9 72.57(14) . . ?
O22 La3 O10 125.85(13) . . ?
O22 La3 O15 115.86(13) . . ?
O22 La3 O16 61.32(13) . . ?
O22 La3 O19 71.11(14) . . ?
O22 La3 O23 107.67(14) . . ?
O22 La3 N9 104.69(14) . . ?
O22 La3 N11 62.06(15) . . ?
O23 La3 O9 67.27(14) . . ?
O23 La3 O15 133.58(13) . . ?
O23 La3 O16 139.86(14) . . ?
O23 La3 N9 81.02(14) . . ?
O23 La3 N11 58.30(14) . . ?
N9 La3 N11 62.76(15) . . ?
C14 O1 C18 117.0(6) . . ?
C13 O2 La1 151.1(4) . . ?
C10 O3 La1 124.4(4) . . ?
C9 O4 H4 109.5 . . ?
C31 O5 La2 111.2(3) . . ?
C31 O5 C32 116.7(5) . . ?
C32 O5 La2 128.4(4) . . ?
La2 O6 La1 106.15(15) . . ?
C1 O6 La1 128.5(4) . . ?
C1 O6 La2 120.8(3) . . ?
C25 O7 La1 123.4(4) . . ?
C24 O8 H8 109.5 . . ?
C46 O9 La3 120.5(4) . . ?
C46 O9 C48 116.0(5) . . ?
C48 O9 La3 122.2(4) . . ?
La3 O10 La2 97.83(13) . . ?
C47 O10 La2 138.5(4) . . ?
C47 O10 La3 123.2(4) . . ?
La2 O11 La1 98.63(13) . . ?
C40 O11 La1 122.1(4) . . ?
C40 O11 La2 110.6(3) . . ?
La1 O12 H12 120(2) . . ?
C39 O12 La1 124.2(3) . . ?
C39 O12 H12 106(2) . . ?
C62 O13 La1 120.9(3) . . ?
C62 O13 C64 116.8(5) . . ?
C64 O13 La1 122.1(4) . . ?
La1 O14 La2 97.43(13) . . ?
C63 O14 La1 122.4(4) . . ?
C63 O14 La2 139.8(4) . . ?
La2 O15 La3 98.04(13) . . ?
C56 O15 La2 108.4(3) . . ?
C56 O15 La3 120.2(4) . . ?
La3 O16 H16 120(2) . . ?
C55 O16 La3 126.4(3) . . ?
C55 O16 H16 105(2) . . ?
C76 O17 La2 112.5(3) . . ?
C76 O17 C80 117.1(5) . . ?
C80 O17 La2 127.4(4) . . ?
La2 O18 La3 106.72(14) . . ?
C75 O18 La2 121.4(3) . . ?
C75 O18 La3 126.4(3) . . ?
C72 O19 La3 122.6(4) . . ?
C71 O20 H20 109.5 . . ?
C94 O21 C96 117.0(5) . . ?
C95 O22 La3 128.1(4) . . ?
C88 O23 La3 123.3(4) . . ?
C87 O24 H24 109.5 . . ?
N2 N1 La1 111.6(4) . . ?
C11 N1 La1 134.0(4) . . ?
C11 N1 N2 114.3(5) . . ?
N1 N2 H2 121.3 . . ?
C10 N2 N1 117.4(5) . . ?
C10 N2 H2 121.3 . . ?
N4 N3 La1 112.7(3) . . ?
C26 N3 La1 132.0(4) . . ?
C26 N3 N4 115.3(5) . . ?
N3 N4 H4A 122.1 . . ?
C25 N4 N3 115.8(5) . . ?
C25 N4 H4A 122.1 . . ?
N6 N5 La2 110.9(3) . . ?
C41 N5 La2 137.6(4) . . ?
C41 N5 N6 111.0(5) . . ?
C40 N6 N5 112.3(5) . . ?
C56 N7 N8 112.1(5) . . ?
N7 N8 La2 109.3(4) . . ?
C57 N8 La2 137.3(4) . . ?
C57 N8 N7 112.5(5) . . ?
N10 N9 La3 112.8(3) . . ?
C73 N9 La3 131.0(4) . . ?
C73 N9 N10 116.1(5) . . ?
N9 N10 H10 122.1 . . ?
C72 N10 N9 115.8(5) . . ?
C72 N10 H10 122.1 . . ?
N12 N11 La3 113.1(3) . . ?
C89 N11 La3 130.1(4) . . ?
C89 N11 N12 115.6(5) . . ?
N11 N12 H12A 121.5 . . ?
C88 N12 N11 116.9(5) . . ?
C88 N12 H12A 121.5 . . ?
O6 C1 C27 123.9(5) . . ?
O6 C1 C31 118.5(5) . . ?
C27 C1 C31 117.6(5) . . ?
C3 C2 C8 118.4(8) . . ?
C3 C2 C9 120.8(8) . . ?
C8 C2 C9 120.6(7) . . ?
C2 C3 H3 119.4 . . ?
C5 C3 C2 121.3(10) . . ?
C5 C3 H3 119.4 . . ?
C19 C4 C23 119.9(8) . . ?
C19 C4 C24 120.3(7) . . ?
C23 C4 C24 119.7(7) . . ?
C3 C5 H5 119.9 . . ?
C3 C5 C6 120.2(10) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.1(10) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0(11) . . ?
C8 C7 H7 120.0 . . ?
C2 C8 C7 120.0(9) . . ?
C2 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
O4 C9 C2 111.4(6) . . ?
O4 C9 H9 107.2 . . ?
O4 C9 C10 110.6(6) . . ?
C2 C9 H9 107.2 . . ?
C2 C9 C10 112.9(6) . . ?
C10 C9 H9 107.2 . . ?
O3 C10 N2 121.9(6) . . ?
O3 C10 C9 123.3(6) . . ?
N2 C10 C9 114.8(6) . . ?
N1 C11 H11 117.3 . . ?
N1 C11 C12 125.3(6) . . ?
C12 C11 H11 117.3 . . ?
C13 C12 C11 122.4(5) . . ?
C17 C12 C11 118.5(6) . . ?
C17 C12 C13 119.1(6) . . ?
O2 C13 C12 122.2(6) . . ?
O2 C13 C14 120.0(6) . . ?
C12 C13 C14 117.8(5) . . ?
O1 C14 C13 112.9(6) . . ?
C15 C14 O1 125.4(6) . . ?
C15 C14 C13 121.6(6) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(7) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 C15 120.3(6) . . ?
C17 C16 H16A 119.8 . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.1(6) . . ?
C16 C17 H17 119.4 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C19 H19 120.0 . . ?
C4 C19 C20 120.1(9) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20A 120.4 . . ?
C21 C20 C19 119.2(9) . . ?
C21 C20 H20A 120.4 . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.7(9) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.0(10) . . ?
C23 C22 H22 120.5 . . ?
C4 C23 C22 120.0(9) . . ?
C4 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
O8 C24 C4 111.6(6) . . ?
O8 C24 H24A 109.8 . . ?
O8 C24 C25 107.9(5) . . ?
C4 C24 H24A 109.8 . . ?
C4 C24 C25 107.7(5) . . ?
C25 C24 H24A 109.8 . . ?
O7 C25 N4 122.1(6) . . ?
O7 C25 C24 120.6(6) . . ?
N4 C25 C24 117.2(6) . . ?
N3 C26 H26 118.7 . . ?
N3 C26 C27 122.6(6) . . ?
C27 C26 H26 118.7 . . ?
C1 C27 C26 120.5(5) . . ?
C28 C27 C1 119.8(6) . . ?
C28 C27 C26 119.6(6) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 C27 121.9(7) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.3(6) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.5(6) . . ?
C31 C30 H30 119.8 . . ?
O5 C31 C1 113.4(5) . . ?
O5 C31 C30 125.8(6) . . ?
C30 C31 C1 120.8(6) . . ?
O5 C32 H32A 109.5 . . ?
O5 C32 H32B 109.5 . . ?
O5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C39 119.7(6) . . ?
C38 C33 C34 117.4(7) . . ?
C38 C33 C39 122.9(6) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(8) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.0(8) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.9 . . ?
C37 C36 C35 118.3(7) . . ?
C37 C36 H36 120.9 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(7) . . ?
C38 C37 H37 119.6 . . ?
C33 C38 H38 119.3 . . ?
C37 C38 C33 121.3(7) . . ?
C37 C38 H38 119.3 . . ?
O12 C39 C33 113.4(5) . . ?
O12 C39 H39 108.5 . . ?
O12 C39 C40 105.6(5) . . ?
C33 C39 H39 108.5 . . ?
C40 C39 C33 112.2(5) . . ?
C40 C39 H39 108.5 . . ?
O11 C40 N6 127.3(6) . . ?
O11 C40 C39 117.9(5) . . ?
N6 C40 C39 114.8(5) . . ?
N5 C41 H41 116.4 . . ?
N5 C41 C42 127.2(6) . . ?
C42 C41 H41 116.4 . . ?
C43 C42 C41 114.9(6) . . ?
C47 C42 C41 123.7(6) . . ?
C47 C42 C43 121.1(6) . . ?
C42 C43 H43 119.0 . . ?
C44 C43 C42 122.0(7) . . ?
C44 C43 H43 119.0 . . ?
C43 C44 H44 120.5 . . ?
C43 C44 C45 119.0(7) . . ?
C45 C44 H44 120.5 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.6(7) . . ?
C46 C45 H45 120.2 . . ?
O9 C46 C47 114.0(5) . . ?
C45 C46 O9 123.0(6) . . ?
C45 C46 C47 123.0(6) . . ?
O10 C47 C42 125.8(6) . . ?
O10 C47 C46 118.9(5) . . ?
C42 C47 C46 115.2(6) . . ?
O9 C48 H48A 109.5 . . ?
O9 C48 H48B 109.5 . . ?
O9 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 119.4(7) . . ?
C50 C49 C55 121.3(6) . . ?
C54 C49 C55 119.3(7) . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.5(7) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 H51 120.3 . . ?
C52 C51 C50 119.4(8) . . ?
C52 C51 H51 120.3 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.5(7) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C54 120.7(8) . . ?
C54 C53 H53 119.7 . . ?
C49 C54 H54 120.3 . . ?
C53 C54 C49 119.5(8) . . ?
C53 C54 H54 120.3 . . ?
O16 C55 C49 111.7(5) . . ?
O16 C55 H55 109.0 . . ?
O16 C55 C56 106.0(5) . . ?
C49 C55 H55 109.0 . . ?
C49 C55 C56 112.1(5) . . ?
C56 C55 H55 109.0 . . ?
O15 C56 N7 127.8(5) . . ?
O15 C56 C55 119.3(5) . . ?
N7 C56 C55 112.9(5) . . ?
N8 C57 H57 116.1 . . ?
N8 C57 C58 127.8(6) . . ?
C58 C57 H57 116.1 . . ?
C59 C58 C57 115.6(6) . . ?
C59 C58 C63 120.3(6) . . ?
C63 C58 C57 124.0(5) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 C58 121.9(7) . . ?
C60 C59 H59 119.0 . . ?
C59 C60 H60 120.5 . . ?
C59 C60 C61 118.9(6) . . ?
C61 C60 H60 120.5 . . ?
C60 C61 H61 120.3 . . ?
C62 C61 C60 119.4(6) . . ?
C62 C61 H61 120.3 . . ?
O13 C62 C63 113.8(5) . . ?
C61 C62 O13 122.9(6) . . ?
C61 C62 C63 123.2(6) . . ?
O14 C63 C58 123.6(5) . . ?
O14 C63 C62 120.3(6) . . ?
C58 C63 C62 116.1(5) . . ?
O13 C64 H64A 109.5 . . ?
O13 C64 H64B 109.5 . . ?
O13 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C70 119.6(6) . . ?
C66 C65 C71 119.4(6) . . ?
C70 C65 C71 120.9(6) . . ?
C65 C66 H66 120.6 . . ?
C65 C66 C67 118.7(7) . . ?
C67 C66 H66 120.6 . . ?
C66 C67 H67 119.2 . . ?
C68 C67 C66 121.7(8) . . ?
C68 C67 H67 119.2 . . ?
C67 C68 H68 120.3 . . ?
C67 C68 C69 119.3(8) . . ?
C69 C68 H68 120.3 . . ?
C68 C69 H69 119.7 . . ?
C68 C69 C70 120.5(8) . . ?
C70 C69 H69 119.7 . . ?
C65 C70 H70 119.9 . . ?
C69 C70 C65 120.2(7) . . ?
C69 C70 H70 119.9 . . ?
O20 C71 C65 114.2(5) . . ?
O20 C71 H71 109.1 . . ?
O20 C71 C72 109.0(5) . . ?
C65 C71 H71 109.1 . . ?
C65 C71 C72 106.1(5) . . ?
C72 C71 H71 109.1 . . ?
O19 C72 N10 123.0(5) . . ?
O19 C72 C71 119.8(6) . . ?
N10 C72 C71 117.1(5) . . ?
N9 C73 H73 118.8 . . ?
N9 C73 C74 122.5(6) . . ?
C74 C73 H73 118.8 . . ?
C75 C74 C73 120.4(5) . . ?
C75 C74 C79 119.2(6) . . ?
C79 C74 C73 120.2(6) . . ?
O18 C75 C74 123.4(5) . . ?
O18 C75 C76 118.7(5) . . ?
C74 C75 C76 117.9(5) . . ?
O17 C76 C75 112.1(5) . . ?
C77 C76 O17 126.0(6) . . ?
C77 C76 C75 121.9(6) . . ?
C76 C77 H77 120.1 . . ?
C76 C77 C78 119.7(6) . . ?
C78 C77 H77 120.1 . . ?
C77 C78 H78 119.7 . . ?
C79 C78 C77 120.6(6) . . ?
C79 C78 H78 119.7 . . ?
C74 C79 H79 119.8 . . ?
C78 C79 C74 120.4(6) . . ?
C78 C79 H79 119.8 . . ?
O17 C80 H80A 109.5 . . ?
O17 C80 H80B 109.5 . . ?
O17 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C87 121.1(7) . . ?
C86 C81 C82 118.4(7) . . ?
C86 C81 C87 120.3(6) . . ?
C81 C82 H82 120.1 . . ?
C81 C82 C83 119.8(9) . . ?
C83 C82 H82 120.1 . . ?
C82 C83 H83 120.2 . . ?
C84 C83 C82 119.6(9) . . ?
C84 C83 H83 120.2 . . ?
C83 C84 H84 119.7 . . ?
C85 C84 C83 120.5(8) . . ?
C85 C84 H84 119.7 . . ?
C84 C85 H85 120.1 . . ?
C84 C85 C86 119.8(8) . . ?
C86 C85 H85 120.1 . . ?
C81 C86 C85 121.5(7) . . ?
C81 C86 H86 119.2 . . ?
C85 C86 H86 119.2 . . ?
O24 C87 C81 109.5(5) . . ?
O24 C87 H87 108.4 . . ?
O24 C87 C88 110.7(6) . . ?
C81 C87 H87 108.4 . . ?
C81 C87 C88 111.4(5) . . ?
C88 C87 H87 108.4 . . ?
O23 C88 N12 121.7(6) . . ?
O23 C88 C87 121.5(6) . . ?
N12 C88 C87 116.7(6) . . ?
N11 C89 H89 118.1 . . ?
N11 C89 C90 123.8(6) . . ?
C90 C89 H89 118.1 . . ?
C91 C90 C89 118.9(6) . . ?
C91 C90 C95 120.3(6) . . ?
C95 C90 C89 120.8(6) . . ?
C90 C91 H91 119.2 . . ?
C92 C91 C90 121.6(7) . . ?
C92 C91 H91 119.2 . . ?
C91 C92 H92 120.2 . . ?
C91 C92 C93 119.6(6) . . ?
C93 C92 H92 120.2 . . ?
C92 C93 H93 119.7 . . ?
C94 C93 C92 120.6(7) . . ?
C94 C93 H93 119.7 . . ?
O21 C94 C93 126.0(6) . . ?
O21 C94 C95 113.4(5) . . ?
C93 C94 C95 120.5(6) . . ?
O22 C95 C90 123.8(6) . . ?
O22 C95 C94 119.1(6) . . ?
C90 C95 C94 117.1(6) . . ?
O21 C96 H96A 109.5 . . ?
O21 C96 H96B 109.5 . . ?
O21 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
H25A O25 H25B 105.2 . . ?
H26A O26 H26B 127.6 . . ?
H27A O27 H27B 98.0 . . ?
O29 N13 O28 128(2) . . ?
O30 N13 O28 118(2) . . ?
O30 N13 O29 113.0(19) . . ?
H31A O31 H31B 100.0 . . ?
H32D O32 H32E 114.2 . . ?
H33A O33 H33B 95.5 . . ?
H34A O34 H34B 103.1 . . ?
H35A O35 H35B 80.0 . . ?
H36A O36 H36B 109.3 . . ?
N14 C97 C98 169(3) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N15 C99 C100 177.8(15) . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
N16 C101 C102 177.5(16) . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
N17 C103 C104 176.1(16) . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O8 H8 O22 0.82 1.92 2.738(6) 173.6 2_664 yes
O20 H20 N6 0.82 2.03 2.844(7) 174.0 4_756 yes
O24 H24 O33 0.82 1.99 2.733(9) 149.8 . yes
N10 H10 O31 0.86 2.00 2.811(9) 155.9 3_566 yes
O25 H25B O26 0.83 1.92 2.743(17) 169.7 . yes
O26 H26A O35 0.85 2.03 2.83(2) 156.2 . yes
O27 H27A N16 0.87 2.17 2.790(17) 128.0 4_656 yes
O31 H31A O27 0.85 2.34 2.862(15) 120.5 3_466 yes
O31 H31B O32 0.81 1.95 2.738(13) 162.0 . yes
O32 H32E N7 0.90 1.89 2.789(9) 176.2 2_664 yes
O33 H33A O35 0.85 2.13 2.775(15) 132.4 . yes
O34 H34A O36 0.85 1.97 2.71(3) 144.4 . yes
O35 H35A O28 0.86 1.98 2.80(2) 160.3 3_466 yes
O35 H35B O34 0.85 2.26 2.87(2) 128.3 3_566 yes
O36 H36A O32 0.80 2.03 2.815(16) 166.3 . yes

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 O2 C13 C12 24.3(13) . . . . ?
La1 O2 C13 C14 -157.5(6) . . . . ?
La1 O3 C10 N2 -22.5(9) . . . . ?
La1 O3 C10 C9 156.1(5) . . . . ?
La1 O6 C1 C27 62.0(7) . . . . ?
La1 O6 C1 C31 -119.6(5) . . . . ?
La1 O7 C25 N4 -18.7(8) . . . . ?
La1 O7 C25 C24 164.6(4) . . . . ?
La1 O11 C40 N6 146.0(5) . . . . ?
La1 O11 C40 C39 -35.3(6) . . . . ?
La1 O12 C39 C33 100.9(5) . . . . ?
La1 O12 C39 C40 -22.3(6) . . . . ?
La1 O13 C62 C61 172.8(5) . . . . ?
La1 O13 C62 C63 -9.3(7) . . . . ?
La1 O14 C63 C58 -168.5(4) . . . . ?
La1 O14 C63 C62 11.4(7) . . . . ?
La1 N1 N2 C10 20.2(6) . . . . ?
La1 N1 C11 C12 -11.5(10) . . . . ?
La1 N3 N4 C25 26.4(6) . . . . ?
La1 N3 C26 C27 -5.6(9) . . . . ?
La2 O5 C31 C1 -30.7(6) . . . . ?
La2 O5 C31 C30 148.5(5) . . . . ?
La2 O6 C1 C27 -145.6(5) . . . . ?
La2 O6 C1 C31 32.8(7) . . . . ?
La2 O10 C47 C42 0.6(10) . . . . ?
La2 O10 C47 C46 -176.8(4) . . . . ?
La2 O11 C40 N6 30.8(7) . . . . ?
La2 O11 C40 C39 -150.5(4) . . . . ?
La2 O14 C63 C58 3.3(9) . . . . ?
La2 O14 C63 C62 -176.7(4) . . . . ?
La2 O15 C56 N7 35.3(7) . . . . ?
La2 O15 C56 C55 -146.3(4) . . . . ?
La2 O17 C76 C75 -30.6(6) . . . . ?
La2 O17 C76 C77 148.6(5) . . . . ?
La2 O18 C75 C74 -147.3(5) . . . . ?
La2 O18 C75 C76 31.9(7) . . . . ?
La2 N5 N6 C40 -34.5(6) . . . . ?
La2 N5 C41 C42 14.7(12) . . . . ?
La2 N8 C57 C58 17.1(11) . . . . ?
La3 O9 C46 C45 172.5(6) . . . . ?
La3 O9 C46 C47 -8.6(7) . . . . ?
La3 O10 C47 C42 -170.5(5) . . . . ?
La3 O10 C47 C46 12.1(8) . . . . ?
La3 O15 C56 N7 146.6(5) . . . . ?
La3 O15 C56 C55 -34.9(7) . . . . ?
La3 O16 C55 C49 125.6(5) . . . . ?
La3 O16 C55 C56 3.2(7) . . . . ?
La3 O18 C75 C74 62.4(7) . . . . ?
La3 O18 C75 C76 -118.4(5) . . . . ?
La3 O19 C72 N10 -21.2(8) . . . . ?
La3 O19 C72 C71 163.2(4) . . . . ?
La3 O22 C95 C90 63.3(8) . . . . ?
La3 O22 C95 C94 -117.9(5) . . . . ?
La3 O23 C88 N12 -23.0(8) . . . . ?
La3 O23 C88 C87 158.1(4) . . . . ?
La3 N9 N10 C72 22.6(6) . . . . ?
La3 N9 C73 C74 -10.8(9) . . . . ?
La3 N11 N12 C88 18.8(6) . . . . ?
La3 N11 C89 C90 -14.8(10) . . . . ?
O1 C14 C15 C16 -178.8(7) . . . . ?
O2 C13 C14 O1 1.7(9) . . . . ?
O2 C13 C14 C15 -176.3(6) . . . . ?
O4 C9 C10 O3 175.2(6) . . . . ?
O4 C9 C10 N2 -6.1(8) . . . . ?
O6 C1 C27 C26 -2.5(9) . . . . ?
O6 C1 C27 C28 174.3(6) . . . . ?
O6 C1 C31 O5 3.2(8) . . . . ?
O6 C1 C31 C30 -176.1(6) . . . . ?
O8 C24 C25 O7 -151.2(6) . . . . ?
O8 C24 C25 N4 32.0(8) . . . . ?
O9 C46 C47 O10 -1.9(9) . . . . ?
O9 C46 C47 C42 -179.6(6) . . . . ?
O12 C39 C40 O11 35.7(7) . . . . ?
O12 C39 C40 N6 -145.5(5) . . . . ?
O13 C62 C63 O14 -1.1(8) . . . . ?
O13 C62 C63 C58 178.8(5) . . . . ?
O16 C55 C56 O15 20.3(7) . . . . ?
O16 C55 C56 N7 -161.0(5) . . . . ?
O17 C76 C77 C78 -179.1(6) . . . . ?
O18 C75 C76 O17 3.4(7) . . . . ?
O18 C75 C76 C77 -175.9(5) . . . . ?
O20 C71 C72 O19 -166.4(5) . . . . ?
O20 C71 C72 N10 17.8(7) . . . . ?
O21 C94 C95 O22 6.5(8) . . . . ?
O21 C94 C95 C90 -174.6(5) . . . . ?
O24 C87 C88 O23 176.2(5) . . . . ?
O24 C87 C88 N12 -2.7(8) . . . . ?
N1 N2 C10 O3 -1.7(9) . . . . ?
N1 N2 C10 C9 179.6(5) . . . . ?
N1 C11 C12 C13 0.5(10) . . . . ?
N1 C11 C12 C17 -177.3(6) . . . . ?
N2 N1 C11 C12 171.5(6) . . . . ?
N3 N4 C25 O7 -7.8(9) . . . . ?
N3 N4 C25 C24 168.9(5) . . . . ?
N3 C26 C27 C1 -21.6(9) . . . . ?
N3 C26 C27 C28 161.7(6) . . . . ?
N4 N3 C26 C27 173.6(5) . . . . ?
N5 N6 C40 O11 3.0(9) . . . . ?
N5 N6 C40 C39 -175.7(5) . . . . ?
N5 C41 C42 C43 171.0(8) . . . . ?
N5 C41 C42 C47 -2.9(12) . . . . ?
N6 N5 C41 C42 -175.5(7) . . . . ?
N7 N8 C57 C58 -175.3(6) . . . . ?
N8 N7 C56 O15 0.8(9) . . . . ?
N8 N7 C56 C55 -177.8(5) . . . . ?
N8 C57 C58 C59 170.0(7) . . . . ?
N8 C57 C58 C63 -5.7(11) . . . . ?
N9 N10 C72 O19 -3.4(9) . . . . ?
N9 N10 C72 C71 172.3(5) . . . . ?
N9 C73 C74 C75 -21.1(9) . . . . ?
N9 C73 C74 C79 164.3(6) . . . . ?
N10 N9 C73 C74 174.2(5) . . . . ?
N11 N12 C88 O23 0.3(9) . . . . ?
N11 N12 C88 C87 179.2(5) . . . . ?
N11 C89 C90 C91 166.0(6) . . . . ?
N11 C89 C90 C95 -12.8(10) . . . . ?
N12 N11 C89 C90 179.0(6) . . . . ?
C1 C27 C28 C29 3.7(10) . . . . ?
C2 C3 C5 C6 -1.7(18) . . . . ?
C2 C9 C10 O3 49.5(9) . . . . ?
C2 C9 C10 N2 -131.8(7) . . . . ?
C3 C2 C8 C7 2.6(13) . . . . ?
C3 C2 C9 O4 0.6(10) . . . . ?
C3 C2 C9 C10 125.8(8) . . . . ?
C3 C5 C6 C7 2(2) . . . . ?
C4 C19 C20 C21 -0.5(11) . . . . ?
C4 C24 C25 O7 88.1(7) . . . . ?
C4 C24 C25 N4 -88.7(7) . . . . ?
C5 C6 C7 C8 -0.2(19) . . . . ?
C6 C7 C8 C2 -2.2(16) . . . . ?
C8 C2 C3 C5 -0.7(14) . . . . ?
C8 C2 C9 O4 175.9(7) . . . . ?
C8 C2 C9 C10 -58.8(10) . . . . ?
C9 C2 C3 C5 174.8(9) . . . . ?
C9 C2 C8 C7 -172.8(8) . . . . ?
C11 N1 N2 C10 -162.2(6) . . . . ?
C11 C12 C13 O2 -1.7(10) . . . . ?
C11 C12 C13 C14 -180.0(6) . . . . ?
C11 C12 C17 C16 179.5(7) . . . . ?
C12 C13 C14 O1 180.0(6) . . . . ?
C12 C13 C14 C15 2.0(10) . . . . ?
C13 C12 C17 C16 1.7(10) . . . . ?
C13 C14 C15 C16 -1.1(11) . . . . ?
C14 C15 C16 C17 0.5(11) . . . . ?
C15 C16 C17 C12 -0.8(11) . . . . ?
C17 C12 C13 O2 176.0(6) . . . . ?
C17 C12 C13 C14 -2.2(9) . . . . ?
C18 O1 C14 C13 172.4(7) . . . . ?
C18 O1 C14 C15 -9.7(11) . . . . ?
C19 C4 C23 C22 -1.7(11) . . . . ?
C19 C4 C24 O8 163.4(6) . . . . ?
C19 C4 C24 C25 -78.3(8) . . . . ?
C19 C20 C21 C22 -0.4(12) . . . . ?
C20 C21 C22 C23 0.3(14) . . . . ?
C21 C22 C23 C4 0.8(13) . . . . ?
C23 C4 C19 C20 1.6(10) . . . . ?
C23 C4 C24 O8 -19.7(8) . . . . ?
C23 C4 C24 C25 98.6(7) . . . . ?
C24 C4 C19 C20 178.6(6) . . . . ?
C24 C4 C23 C22 -178.7(7) . . . . ?
C26 N3 N4 C25 -153.0(6) . . . . ?
C26 C27 C28 C29 -179.5(6) . . . . ?
C27 C1 C31 O5 -178.3(5) . . . . ?
C27 C1 C31 C30 2.4(9) . . . . ?
C27 C28 C29 C30 -1.2(11) . . . . ?
C28 C29 C30 C31 -0.7(10) . . . . ?
C29 C30 C31 O5 -179.2(6) . . . . ?
C29 C30 C31 C1 0.0(10) . . . . ?
C31 C1 C27 C26 179.1(5) . . . . ?
C31 C1 C27 C28 -4.2(9) . . . . ?
C32 O5 C31 C1 169.0(5) . . . . ?
C32 O5 C31 C30 -11.7(9) . . . . ?
C33 C34 C35 C36 1.3(16) . . . . ?
C33 C39 C40 O11 -88.4(6) . . . . ?
C33 C39 C40 N6 90.5(6) . . . . ?
C34 C33 C38 C37 -1.8(11) . . . . ?
C34 C33 C39 O12 146.9(7) . . . . ?
C34 C33 C39 C40 -93.5(8) . . . . ?
C34 C35 C36 C37 -1.2(15) . . . . ?
C35 C36 C37 C38 -0.4(13) . . . . ?
C36 C37 C38 C33 2.0(12) . . . . ?
C38 C33 C34 C35 0.2(13) . . . . ?
C38 C33 C39 O12 -33.1(8) . . . . ?
C38 C33 C39 C40 86.5(7) . . . . ?
C39 C33 C34 C35 -179.8(8) . . . . ?
C39 C33 C38 C37 178.1(7) . . . . ?
C41 N5 N6 C40 152.8(6) . . . . ?
C41 C42 C43 C44 -173.8(9) . . . . ?
C41 C42 C47 O10 -4.4(11) . . . . ?
C41 C42 C47 C46 173.1(7) . . . . ?
C42 C43 C44 C45 0.9(16) . . . . ?
C43 C42 C47 O10 -177.9(7) . . . . ?
C43 C42 C47 C46 -0.5(11) . . . . ?
C43 C44 C45 C46 -1.9(15) . . . . ?
C44 C45 C46 O9 -179.3(8) . . . . ?
C44 C45 C46 C47 1.9(13) . . . . ?
C45 C46 C47 O10 177.0(7) . . . . ?
C45 C46 C47 C42 -0.6(11) . . . . ?
C47 C42 C43 C44 0.4(14) . . . . ?
C48 O9 C46 C45 -20.1(10) . . . . ?
C48 O9 C46 C47 158.9(6) . . . . ?
C49 C50 C51 C52 -1.8(12) . . . . ?
C49 C55 C56 O15 -101.8(7) . . . . ?
C49 C55 C56 N7 76.9(7) . . . . ?
C50 C49 C54 C53 1.7(11) . . . . ?
C50 C49 C55 O16 -70.0(8) . . . . ?
C50 C49 C55 C56 48.8(8) . . . . ?
C50 C51 C52 C53 2.1(13) . . . . ?
C51 C52 C53 C54 -0.5(13) . . . . ?
C52 C53 C54 C49 -1.4(13) . . . . ?
C54 C49 C50 C51 -0.1(11) . . . . ?
C54 C49 C55 O16 108.3(7) . . . . ?
C54 C49 C55 C56 -132.9(7) . . . . ?
C55 C49 C50 C51 178.1(7) . . . . ?
C55 C49 C54 C53 -176.6(7) . . . . ?
C56 N7 N8 La2 -36.2(6) . . . . ?
C56 N7 N8 C57 152.6(6) . . . . ?
C57 C58 C59 C60 -174.0(7) . . . . ?
C57 C58 C63 O14 -4.1(10) . . . . ?
C57 C58 C63 C62 176.0(6) . . . . ?
C58 C59 C60 C61 -1.6(11) . . . . ?
C59 C58 C63 O14 -179.5(6) . . . . ?
C59 C58 C63 C62 0.5(9) . . . . ?
C59 C60 C61 C62 -1.0(10) . . . . ?
C60 C61 C62 O13 -178.7(6) . . . . ?
C60 C61 C62 C63 3.6(10) . . . . ?
C61 C62 C63 O14 176.8(6) . . . . ?
C61 C62 C63 C58 -3.2(9) . . . . ?
C63 C58 C59 C60 1.8(10) . . . . ?
C64 O13 C62 C61 -2.0(9) . . . . ?
C64 O13 C62 C63 175.9(6) . . . . ?
C65 C66 C67 C68 0.6(10) . . . . ?
C65 C71 C72 O19 70.3(7) . . . . ?
C65 C71 C72 N10 -105.6(6) . . . . ?
C66 C65 C70 C69 -0.1(10) . . . . ?
C66 C65 C71 O20 -32.4(8) . . . . ?
C66 C65 C71 C72 87.7(7) . . . . ?
C66 C67 C68 C69 -0.3(12) . . . . ?
C67 C68 C69 C70 -0.2(12) . . . . ?
C68 C69 C70 C65 0.4(11) . . . . ?
C70 C65 C66 C67 -0.4(9) . . . . ?
C70 C65 C71 O20 151.3(6) . . . . ?
C70 C65 C71 C72 -88.6(7) . . . . ?
C71 C65 C66 C67 -176.7(6) . . . . ?
C71 C65 C70 C69 176.2(6) . . . . ?
C73 N9 N10 C72 -161.5(5) . . . . ?
C73 C74 C75 O18 -1.0(9) . . . . ?
C73 C74 C75 C76 179.9(6) . . . . ?
C73 C74 C79 C78 179.1(6) . . . . ?
C74 C75 C76 O17 -177.4(5) . . . . ?
C74 C75 C76 C77 3.3(9) . . . . ?
C75 C74 C79 C78 4.5(9) . . . . ?
C75 C76 C77 C78 0.2(10) . . . . ?
C76 C77 C78 C79 -1.3(10) . . . . ?
C77 C78 C79 C74 -1.0(10) . . . . ?
C79 C74 C75 O18 173.7(5) . . . . ?
C79 C74 C75 C76 -5.5(8) . . . . ?
C80 O17 C76 C75 167.4(5) . . . . ?
C80 O17 C76 C77 -13.3(9) . . . . ?
C81 C82 C83 C84 -6.1(16) . . . . ?
C81 C87 C88 O23 54.1(8) . . . . ?
C81 C87 C88 N12 -124.8(6) . . . . ?
C82 C81 C86 C85 2.2(12) . . . . ?
C82 C81 C87 O24 112.3(8) . . . . ?
C82 C81 C87 C88 -124.9(8) . . . . ?
C82 C83 C84 C85 5.9(17) . . . . ?
C83 C84 C85 C86 -1.8(15) . . . . ?
C84 C85 C86 C81 -2.4(13) . . . . ?
C86 C81 C82 C83 2.0(13) . . . . ?
C86 C81 C87 O24 -62.7(8) . . . . ?
C86 C81 C87 C88 60.1(8) . . . . ?
C87 C81 C82 C83 -173.0(8) . . . . ?
C87 C81 C86 C85 177.3(7) . . . . ?
C89 N11 N12 C88 -172.7(6) . . . . ?
C89 C90 C91 C92 -176.5(6) . . . . ?
C89 C90 C95 O22 -7.4(9) . . . . ?
C89 C90 C95 C94 173.8(6) . . . . ?
C90 C91 C92 C93 1.5(10) . . . . ?
C91 C90 C95 O22 173.8(6) . . . . ?
C91 C90 C95 C94 -5.0(9) . . . . ?
C91 C92 C93 C94 -2.5(10) . . . . ?
C92 C93 C94 O21 178.1(6) . . . . ?
C92 C93 C94 C95 -0.3(10) . . . . ?
C93 C94 C95 O22 -174.9(6) . . . . ?
C93 C94 C95 C90 4.0(9) . . . . ?
C95 C90 C91 C92 2.4(10) . . . . ?
C96 O21 C94 C93 -7.7(9) . . . . ?
C96 O21 C94 C95 170.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
