# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2184788'
loop_
_audit_author_name
_audit_author_address
'Zong-Wen Mo'
;Wuyi University
China
;
_audit_update_record             
;
2022-09-13 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;
_audit_creation_date             2022-09-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C33 H20 La N3 O14, C3 H7 N O, 5.5[C3H7NO], 3[H2O]'
_chemical_formula_sum            'C52.50 H71.50 La N9.50 O23.50'
_chemical_formula_weight         1350.60
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   35.8643(9)
_cell_length_b                   22.9736(11)
_cell_length_c                   17.0163(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.965(3)
_cell_angle_gamma                90
_cell_volume                     14001.5(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16496
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      75.8260
_cell_measurement_theta_min      3.4930
_shelx_estimated_absorpt_T_max   0.616
_shelx_estimated_absorpt_T_min   0.521
_exptl_absorpt_coefficient_mu    5.363
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5584
_exptl_crystal_size_max          0.14
_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  0.0746
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49445
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.591
_diffrn_reflns_theta_max         66.591
_diffrn_reflns_theta_min         4.173
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8303
_reflns_number_total             12308
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.775
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         12308
_refine_ls_number_restraints     250
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0771
_refine_ls_restrained_S_all      0.973
_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)+(0.1738P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2119
_refine_ls_wR_factor_ref         0.2292
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C2-O13
 1.22 with sigma of 0.02
 N3-C37
 1.46 with sigma of 0.02
 N2-C5
 1.46 with sigma of 0.02
 N1-C33
 1.45 with sigma of 0.02
 C2-N1
 1.36 with sigma of 0.02
 N1-C17
 1.46 with sigma of 0.02
 C35-O7
 1.22 with sigma of 0.02
 C35-N3
 1.36 with sigma of 0.02
 N3-C9
 1.45 with sigma of 0.02
 N2-C39
 1.45 with sigma of 0.02
 C19-O15
 1.22 with sigma of 0.02
 C19-N2
 1.36 with sigma of 0.02
 C20-C40
 1.4 with sigma of 0.02
 C35-C37
 2.45 with sigma of 0.04
 C2-C33
 2.46 with sigma of 0.04
 C19-C5
 2.45 with sigma of 0.04
 C2-C17
 2.45 with sigma of 0.04
 C35-C9
 2.46 with sigma of 0.04
 C19-C39
 2.46 with sigma of 0.04
 N3-C9 \\sim N3-C37
 with sigma of 0.02
 N2-C39 \\sim N2-C5
 with sigma of 0.02
 N1-C33 \\sim N1-C17
 with sigma of 0.02
3. Restrained planarity
 C35, O7, N3, C9, C37
 with sigma of 0.1
 C2, O13, N1, C33, C17
 with sigma of 0.1
 C19, O15, N2, C39, C5
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C19 \\sim O15 \\sim N2 \\sim C39 \\sim C5: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C35 \\sim O7 \\sim N3 \\sim C9 \\sim C37: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O10 \\sim O14 \\sim C20 \\sim C30 \\sim C40 \\sim C13 \\sim C7 \\sim C21 \\sim
O11 \\sim O3 \\sim C31 \\sim C23: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(N1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
5. Rigid body (RIGU) restrains
 C35, O7, N3, C9, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, O15, N2, C39, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C39, C19, O15, N2, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N1, C2, O13, C33, C17
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: C2(0.5) H2(0.5) O13(0.5) N1(0.5) C33(0.5) H33A(0.5) H33B(0.5)
 H33C(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C19(0.5) H19(0.5) O15(0.5)
 N2(0.5) C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C5(0.5) H5A(0.5) H5B(0.5)
 H5C(0.5)
7.a Riding coordinates:
 O9(H9A,H9B), O3(H3), C33(H33A,H33B,H33C), C37(H37A,H37B,H37C), C5(H5A,H5B,H5C)
7.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C12(H12), C10(H10), C30(H30), C13(H13), C21(H21), C25(H25), C27(H27),
 C29(H29), C15(H15), C2(H2), C35(H35), C19(H19)
7.c Fitted hexagon refined as free rotating group:
 C14(C4,C8,C12,C24,C10), C23(C30,C40,C13,C7,C21)
7.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C9(H9C,H9D,H9E), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.47459(2) 0.64180(2) 0.35732(2) 0.06735(16) Uani 1 1 d . . . . .
O1 O 0.54051(11) 0.4437(2) 0.5527(2) 0.0836(12) Uani 1 1 d . . . . .
O4 O 0.56069(11) 0.5700(2) 0.2279(3) 0.0867(12) Uani 1 1 d . . . . .
O6 O 0.52226(12) 0.5721(2) 0.3267(3) 0.1015(15) Uani 1 1 d . . . . .
O8 O 0.57782(15) 0.3676(3) 0.5458(3) 0.1105(18) Uani 1 1 d . . . . .
N4 N 0.65739(13) 0.4184(3) 0.3098(3) 0.0825(14) Uani 1 1 d . . . . .
O10 O 0.96973(16) 0.1918(3) 0.1944(4) 0.136(2) Uani 1 1 d . U . . .
O12 O 0.62599(17) 0.3423(4) 0.2522(5) 0.147(3) Uani 1 1 d . . . . .
O14 O 0.9255(2) 0.1966(3) 0.2759(4) 0.131(2) Uani 1 1 d . U . . .
N6 N 0.82196(18) 0.3164(4) 0.1524(5) 0.109(2) Uani 1 1 d . . . . .
C14 C 0.62350(9) 0.43794(19) 0.3414(2) 0.0811(17) Uani 1 1 d G . . . .
C4 C 0.60365(10) 0.48216(19) 0.30232(18) 0.0780(17) Uani 1 1 d G . . . .
H4 H 0.611749 0.496656 0.255100 0.094 Uiso 1 1 calc R U . . .
C8 C 0.57170(9) 0.50471(17) 0.3338(2) 0.0759(16) Uani 1 1 d G . . . .
C12 C 0.55960(8) 0.48304(19) 0.4044(2) 0.0761(16) Uani 1 1 d G . . . .
H12 H 0.538221 0.498127 0.425436 0.091 Uiso 1 1 calc R U . . .
C24 C 0.57945(10) 0.4388(2) 0.44345(19) 0.0848(18) Uani 1 1 d G . . . .
C10 C 0.61140(10) 0.41627(18) 0.4120(2) 0.0812(17) Uani 1 1 d G . . . .
H10 H 0.624682 0.386687 0.438121 0.097 Uiso 1 1 calc R U . . .
C16 C 0.56548(17) 0.4154(4) 0.5193(4) 0.0854(18) Uani 1 1 d . . . . .
C18 C 0.54990(16) 0.5523(3) 0.2916(4) 0.0830(17) Uani 1 1 d . . . . .
C20 C 0.9376(2) 0.2078(4) 0.2131(6) 0.114(2) Uani 1 1 d D U . . .
C22 C 0.7561(2) 0.3579(4) 0.2140(5) 0.097(2) Uani 1 1 d . . . . .
C26 C 0.72313(19) 0.3788(4) 0.2461(5) 0.094(2) Uani 1 1 d . . . . .
C28 C 0.6539(2) 0.3663(4) 0.2635(6) 0.110(3) Uani 1 1 d . . . . .
O16 O 0.85404(19) 0.3911(5) 0.2083(7) 0.196(4) Uani 1 1 d . . . . .
C32 C 0.6898(2) 0.3473(4) 0.2307(6) 0.106(3) Uani 1 1 d . . . . .
O2 O 0.68831(17) 0.4915(4) 0.3653(6) 0.180(4) Uani 1 1 d . . . . .
O9 O 0.4670(3) 0.7443(3) 0.4052(6) 0.173(3) Uani 1 1 d . . . . .
H9A H 0.467144 0.756476 0.452408 0.259 Uiso 1 1 d R U . . .
H9B H 0.463814 0.774796 0.377358 0.259 Uiso 1 1 d R U . . .
C34 C 0.72395(19) 0.4290(4) 0.2901(6) 0.113(3) Uani 1 1 d . . . . .
C36 C 0.7549(2) 0.3073(5) 0.1675(6) 0.118(3) Uani 1 1 d . . . . .
O5 O 0.7916(2) 0.2437(4) 0.0933(7) 0.198(4) Uani 1 1 d . . . . .
C38 C 0.68936(19) 0.4500(4) 0.3268(6) 0.109(3) Uani 1 1 d . . . . .
C41 C 0.7893(2) 0.3889(5) 0.2283(6) 0.120(3) Uani 1 1 d . . . . .
C11 C 0.8248(3) 0.3664(6) 0.1975(7) 0.132(4) Uani 1 1 d . . . . .
C23 C 0.85674(13) 0.2949(3) 0.1249(3) 0.122(2) Uani 1 1 d G U . . .
C30 C 0.88031(14) 0.2640(3) 0.1771(2) 0.112(2) Uani 1 1 d G U . . .
H30 H 0.873323 0.257172 0.228189 0.134 Uiso 1 1 calc R U . . .
C40 C 0.91434(13) 0.2434(3) 0.1531(3) 0.114(2) Uani 1 1 d DG U . . .
C13 C 0.92479(14) 0.2537(4) 0.0768(3) 0.138(3) Uani 1 1 d G U . . .
H13 H 0.947549 0.239885 0.060748 0.165 Uiso 1 1 calc R U . . .
C7 C 0.90122(18) 0.2846(4) 0.0245(3) 0.160(3) Uani 1 1 d G U . . .
C21 C 0.86719(16) 0.3052(4) 0.0486(3) 0.146(3) Uani 1 1 d G U . . .
H21 H 0.851424 0.325896 0.013593 0.176 Uiso 1 1 calc R U . . .
C3 C 0.7904(3) 0.2868(5) 0.1345(6) 0.125(3) Uani 1 1 d . . . . .
C25 C 0.7898(3) 0.4356(6) 0.2759(10) 0.185(6) Uani 1 1 d . . . . .
H25 H 0.812461 0.453107 0.290855 0.222 Uiso 1 1 calc R U . . .
O11 O 0.8854(4) 0.3065(6) -0.1080(6) 0.226(5) Uani 1 1 d . U . . .
C27 C 0.7566(2) 0.4583(6) 0.3031(9) 0.174(6) Uani 1 1 d . . . . .
H27 H 0.756861 0.493479 0.330098 0.208 Uiso 1 1 calc R U . . .
C29 C 0.6899(3) 0.2983(6) 0.1852(9) 0.179(6) Uani 1 1 d . . . . .
H29 H 0.667788 0.277523 0.176927 0.215 Uiso 1 1 calc R U . . .
C15 C 0.7224(3) 0.2781(6) 0.1503(8) 0.167(5) Uani 1 1 d . . . . .
H15 H 0.721605 0.246065 0.116866 0.200 Uiso 1 1 calc R U . . .
O3 O 0.9423(3) 0.2829(6) -0.0769(6) 0.233(5) Uani 1 1 d . U . . .
H3 H 0.941950 0.276588 -0.124405 0.349 Uiso 1 1 d R U . . .
C31 C 0.9093(4) 0.2937(8) -0.0584(9) 0.189(4) Uani 1 1 d . U . . .
C2 C 0.5710(8) 0.2276(11) 0.2736(14) 0.196(8) Uani 0.5 1 d D U P . .
H2 H 0.592742 0.241533 0.252872 0.235 Uiso 0.5 1 calc R U P . .
O13 O 0.5468(6) 0.2097(10) 0.2248(12) 0.206(7) Uani 0.5 1 d D U P . .
N1 N 0.5700(6) 0.2297(9) 0.3533(14) 0.187(7) Uani 0.5 1 d D U P . .
C33 C 0.5988(9) 0.2492(14) 0.4089(17) 0.208(10) Uani 0.5 1 d D U P . .
H33A H 0.622058 0.245668 0.383690 0.312 Uiso 0.5 1 d R U P . .
H33B H 0.599468 0.225348 0.455230 0.312 Uiso 0.5 1 d R U P . .
H33C H 0.594988 0.289088 0.423210 0.312 Uiso 0.5 1 d R U P . .
C17 C 0.5389(9) 0.2037(17) 0.391(2) 0.240(11) Uani 0.5 1 d D U P . .
H17A H 0.520571 0.233102 0.400543 0.360 Uiso 0.5 1 calc R U P . .
H17B H 0.547535 0.186833 0.440417 0.360 Uiso 0.5 1 calc R U P . .
H17C H 0.527821 0.174012 0.357855 0.360 Uiso 0.5 1 calc R U P . .
C35 C 0.5263(3) 0.6104(5) 0.5286(6) 0.138(3) Uani 1 1 d D U . . .
H35 H 0.533976 0.575260 0.507545 0.166 Uiso 1 1 calc R U . . .
O7 O 0.5150(2) 0.6465(3) 0.4815(4) 0.1227(19) Uani 1 1 d D U . . .
N3 N 0.5290(3) 0.6142(4) 0.6049(5) 0.154(3) Uani 1 1 d D U . . .
C9 C 0.5410(4) 0.5708(6) 0.6579(8) 0.183(5) Uani 1 1 d D U . . .
H9C H 0.519753 0.553818 0.681320 0.275 Uiso 1 1 calc R U . . .
H9D H 0.557357 0.587410 0.698305 0.275 Uiso 1 1 calc R U . . .
H9E H 0.554086 0.541191 0.630521 0.275 Uiso 1 1 calc R U . . .
C37 C 0.5210(6) 0.6672(8) 0.6451(10) 0.253(7) Uani 1 1 d D U . . .
H37A H 0.539739 0.694040 0.629542 0.379 Uiso 1 1 d R U . . .
H37B H 0.522839 0.662420 0.701182 0.379 Uiso 1 1 d R U . . .
H37C H 0.496709 0.681970 0.629302 0.379 Uiso 1 1 d R U . . .
C19 C 0.6463(6) 0.4446(10) 0.0568(11) 0.172(8) Uani 0.5 1 d D U P . .
H19 H 0.649751 0.478435 0.028106 0.206 Uiso 0.5 1 calc R U P . .
O15 O 0.6495(6) 0.4512(9) 0.1252(10) 0.181(6) Uani 0.5 1 d D U P . .
N2 N 0.6387(5) 0.3983(8) 0.0129(10) 0.160(6) Uani 0.5 1 d D U P . .
C39 C 0.6315(8) 0.3935(12) -0.0698(11) 0.175(8) Uani 0.5 1 d D U P . .
H39A H 0.606257 0.380759 -0.080499 0.262 Uiso 0.5 1 calc R U P . .
H39B H 0.648381 0.365853 -0.090788 0.262 Uiso 0.5 1 calc R U P . .
H39C H 0.634966 0.430796 -0.093873 0.262 Uiso 0.5 1 calc R U P . .
C5 C 0.6296(12) 0.3443(10) 0.0512(18) 0.222(14) Uani 0.5 1 d D U P . .
H5A H 0.650334 0.335208 0.087113 0.333 Uiso 0.5 1 d R U P . .
H5B H 0.626354 0.313758 0.013063 0.333 Uiso 0.5 1 d R U P . .
H5C H 0.607374 0.348118 0.079823 0.333 Uiso 0.5 1 d R U P . .


_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 La1 4.1657(6) 2_655 ?
La1 O1 2.566(4) 5_666 ?
La1 O4 2.496(4) 2_655 ?
La1 O6 2.419(4) . ?
La1 O8 2.573(4) 5_666 ?
La1 O10 2.504(5) 4_655 ?
La1 O10 2.998(8) 3_455 ?
La1 O14 2.520(6) 3_455 ?
La1 O9 2.512(7) . ?
La1 O7 2.502(6) . ?
O1 C16 1.266(8) . ?
O4 C18 1.239(8) . ?
O6 C18 1.268(7) . ?
O8 C16 1.259(9) . ?
N4 C14 1.426(5) . ?
N4 C28 1.436(11) . ?
N4 C38 1.374(10) . ?
O10 C20 1.264(9) . ?
O12 C28 1.149(11) . ?
O14 C20 1.202(11) . ?
N6 C11 1.383(14) . ?
N6 C23 1.441(6) . ?
N6 C3 1.343(13) . ?
C14 C4 1.3900 . ?
C14 C10 1.3900 . ?
C4 H4 0.9300 . ?
C4 C8 1.3900 . ?
C8 C12 1.3900 . ?
C8 C18 1.505(8) . ?
C12 H12 0.9300 . ?
C12 C24 1.3900 . ?
C24 C10 1.3900 . ?
C24 C16 1.507(6) . ?
C10 H10 0.9300 . ?
C20 C40 1.524(9) . ?
C22 C26 1.413(10) . ?
C22 C36 1.407(12) . ?
C22 C41 1.395(13) . ?
C26 C32 1.410(12) . ?
C26 C34 1.374(12) . ?
C28 C32 1.496(10) . ?
O16 C11 1.198(13) . ?
C32 C29 1.365(13) . ?
O2 C38 1.159(10) . ?
O9 H9A 0.8499 . ?
O9 H9B 0.8499 . ?
C34 C38 1.497(10) . ?
C34 C27 1.359(12) . ?
C36 C3 1.493(11) . ?
C36 C15 1.364(13) . ?
O5 C3 1.214(13) . ?
C41 C11 1.495(12) . ?
C41 C25 1.345(15) . ?
C23 C30 1.3900 . ?
C23 C21 1.3900 . ?
C30 H30 0.9300 . ?
C30 C40 1.3900 . ?
C40 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C7 1.3900 . ?
C7 C21 1.3900 . ?
C7 C31 1.471(13) . ?
C21 H21 0.9300 . ?
C25 H25 0.9300 . ?
C25 C27 1.401(13) . ?
O11 C31 1.209(16) . ?
C27 H27 0.9300 . ?
C29 H29 0.9300 . ?
C29 C15 1.413(13) . ?
C15 H15 0.9300 . ?
O3 H3 0.8204 . ?
O3 C31 1.266(13) . ?
C2 H2 0.9300 . ?
C2 O13 1.240(17) . ?
C2 N1 1.359(17) . ?
N1 C33 1.437(14) . ?
N1 C17 1.446(14) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9598 . ?
C33 H33C 0.9603 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C35 H35 0.9300 . ?
C35 O7 1.210(10) . ?
C35 N3 1.300(11) . ?
N3 C9 1.397(10) . ?
N3 C37 1.432(12) . ?
C9 H9C 0.9600 . ?
C9 H9D 0.9600 . ?
C9 H9E 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9601 . ?
C19 H19 0.9300 . ?
C19 O15 1.173(16) . ?
C19 N2 1.320(16) . ?
N2 C39 1.422(14) . ?
N2 C5 1.445(14) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C5 H5A 0.9602 . ?
C5 H5B 0.9598 . ?
C5 H5C 0.9599 . ?

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
O1 La1 La1 129.68(9) 5_666 2_655 ?
O1 La1 O8 50.93(15) 5_666 5_666 ?
O1 La1 O10 147.28(17) 5_666 3_455 ?
O4 La1 La1 73.89(10) 2_655 2_655 ?
O4 La1 O1 73.99(15) 2_655 5_666 ?
O4 La1 O8 87.22(19) 2_655 5_666 ?
O4 La1 O10 119.3(2) 2_655 4_655 ?
O4 La1 O10 73.31(17) 2_655 3_455 ?
O4 La1 O14 72.1(2) 2_655 3_455 ?
O4 La1 O9 138.4(2) 2_655 . ?
O4 La1 O7 140.65(19) 2_655 . ?
O6 La1 La1 57.66(12) . 2_655 ?
O6 La1 O1 78.14(15) . 5_666 ?
O6 La1 O4 77.30(17) . 2_655 ?
O6 La1 O8 129.06(18) . 5_666 ?
O6 La1 O10 93.60(16) . 3_455 ?
O6 La1 O10 69.1(2) . 4_655 ?
O6 La1 O14 133.9(2) . 3_455 ?
O6 La1 O9 141.3(3) . . ?
O6 La1 O7 79.9(2) . . ?
O8 La1 La1 158.32(15) 5_666 2_655 ?
O8 La1 O10 127.98(16) 5_666 3_455 ?
O10 La1 La1 45.44(18) 4_655 2_655 ?
O10 La1 La1 36.52(10) 3_455 2_655 ?
O10 La1 O1 139.31(17) 4_655 5_666 ?
O10 La1 O8 152.4(2) 4_655 5_666 ?
O10 La1 O10 60.5(2) 4_655 3_455 ?
O10 La1 O14 97.1(2) 4_655 3_455 ?
O10 La1 O9 77.6(3) 4_655 . ?
O14 La1 La1 80.96(17) 3_455 2_655 ?
O14 La1 O1 123.2(2) 3_455 5_666 ?
O14 La1 O8 83.2(2) 3_455 5_666 ?
O14 La1 O10 45.1(2) 3_455 3_455 ?
O9 La1 La1 110.1(2) . 2_655 ?
O9 La1 O1 119.7(3) . 5_666 ?
O9 La1 O8 77.0(3) . 5_666 ?
O9 La1 O10 86.5(3) . 3_455 ?
O9 La1 O14 68.0(2) . 3_455 ?
O7 La1 La1 118.63(17) . 2_655 ?
O7 La1 O1 70.18(18) . 5_666 ?
O7 La1 O8 82.7(2) . 5_666 ?
O7 La1 O10 140.1(2) . 3_455 ?
O7 La1 O10 80.7(2) . 4_655 ?
O7 La1 O14 143.1(2) . 3_455 ?
O7 La1 O9 75.7(3) . . ?
C16 O1 La1 92.9(4) . 5_666 ?
C18 O4 La1 123.6(4) . 2_655 ?
C18 O6 La1 156.5(5) . . ?
C16 O8 La1 92.8(3) . 5_666 ?
C14 N4 C28 114.6(5) . . ?
C38 N4 C14 118.2(6) . . ?
C38 N4 C28 127.1(6) . . ?
La1 O10 La1 98.0(2) 4_645 3_545 ?
C20 O10 La1 83.6(6) . 3_545 ?
C20 O10 La1 167.1(6) . 4_645 ?
C20 O14 La1 108.8(5) . 3_545 ?
C11 N6 C23 115.1(8) . . ?
C3 N6 C11 125.7(7) . . ?
C3 N6 C23 119.2(8) . . ?
C4 C14 N4 118.4(3) . . ?
C4 C14 C10 120.0 . . ?
C10 C14 N4 121.5(3) . . ?
C14 C4 H4 120.0 . . ?
C8 C4 C14 120.0 . . ?
C8 C4 H4 120.0 . . ?
C4 C8 C18 120.3(3) . . ?
C12 C8 C4 120.0 . . ?
C12 C8 C18 119.7(3) . . ?
C8 C12 H12 120.0 . . ?
C8 C12 C24 120.0 . . ?
C24 C12 H12 120.0 . . ?
C12 C24 C10 120.0 . . ?
C12 C24 C16 119.0(4) . . ?
C10 C24 C16 120.9(4) . . ?
C14 C10 H10 120.0 . . ?
C24 C10 C14 120.0 . . ?
C24 C10 H10 120.0 . . ?
O1 C16 La1 61.4(3) . 5_666 ?
O1 C16 C24 118.4(6) . . ?
O8 C16 La1 61.7(3) . 5_666 ?
O8 C16 O1 122.1(6) . . ?
O8 C16 C24 119.5(5) . . ?
C24 C16 La1 167.1(4) . 5_666 ?
O4 C18 O6 125.6(7) . . ?
O4 C18 C8 118.6(5) . . ?
O6 C18 C8 115.8(6) . . ?
O10 C20 La1 72.7(5) . 3_545 ?
O10 C20 C40 117.5(8) . . ?
O14 C20 La1 49.9(4) . 3_545 ?
O14 C20 O10 122.5(9) . . ?
O14 C20 C40 120.0(6) . . ?
C40 C20 La1 169.6(5) . 3_545 ?
C36 C22 C26 119.7(8) . . ?
C41 C22 C26 118.9(8) . . ?
C41 C22 C36 121.4(7) . . ?
C32 C26 C22 118.2(8) . . ?
C34 C26 C22 120.0(8) . . ?
C34 C26 C32 121.8(6) . . ?
N4 C28 C32 113.3(7) . . ?
O12 C28 N4 122.9(7) . . ?
O12 C28 C32 123.8(9) . . ?
C26 C32 C28 121.3(8) . . ?
C29 C32 C26 120.1(7) . . ?
C29 C32 C28 118.6(8) . . ?
La1 O9 H9A 128.3 . . ?
La1 O9 H9B 127.2 . . ?
H9A O9 H9B 104.5 . . ?
C26 C34 C38 120.2(7) . . ?
C27 C34 C26 119.9(7) . . ?
C27 C34 C38 119.8(9) . . ?
C22 C36 C3 118.0(9) . . ?
C15 C36 C22 121.9(7) . . ?
C15 C36 C3 120.0(10) . . ?
N4 C38 C34 116.3(8) . . ?
O2 C38 N4 120.1(6) . . ?
O2 C38 C34 123.6(8) . . ?
C22 C41 C11 119.8(10) . . ?
C25 C41 C22 119.8(7) . . ?
C25 C41 C11 120.0(9) . . ?
N6 C11 C41 116.2(9) . . ?
O16 C11 N6 121.2(9) . . ?
O16 C11 C41 122.6(12) . . ?
C30 C23 N6 118.3(4) . . ?
C30 C23 C21 120.0 . . ?
C21 C23 N6 121.7(4) . . ?
C23 C30 H30 120.0 . . ?
C40 C30 C23 120.0 . . ?
C40 C30 H30 120.0 . . ?
C30 C40 C20 116.4(4) . . ?
C30 C40 C13 120.0 . . ?
C13 C40 C20 123.5(4) . . ?
C40 C13 H13 120.0 . . ?
C7 C13 C40 120.0 . . ?
C7 C13 H13 120.0 . . ?
C13 C7 C21 120.0 . . ?
C13 C7 C31 122.9(6) . . ?
C21 C7 C31 117.0(6) . . ?
C23 C21 H21 120.0 . . ?
C7 C21 C23 120.0 . . ?
C7 C21 H21 120.0 . . ?
N6 C3 C36 118.7(9) . . ?
O5 C3 N6 119.2(8) . . ?
O5 C3 C36 122.1(10) . . ?
C41 C25 H25 119.7 . . ?
C41 C25 C27 120.6(10) . . ?
C27 C25 H25 119.7 . . ?
C34 C27 C25 120.2(10) . . ?
C34 C27 H27 119.9 . . ?
C25 C27 H27 119.9 . . ?
C32 C29 H29 118.8 . . ?
C32 C29 C15 122.3(10) . . ?
C15 C29 H29 118.8 . . ?
C36 C15 C29 117.6(10) . . ?
C36 C15 H15 121.2 . . ?
C29 C15 H15 121.2 . . ?
C31 O3 H3 108.2 . . ?
O11 C31 C7 122.4(11) . . ?
O11 C31 O3 120.9(13) . . ?
O3 C31 C7 116.4(12) . . ?
O13 C2 H2 115.6 . . ?
O13 C2 N1 129(3) . . ?
N1 C2 H2 115.6 . . ?
C2 N1 C33 128(2) . . ?
C2 N1 C17 119(2) . . ?
C33 N1 C17 112(3) . . ?
N1 C33 H33A 107.0 . . ?
N1 C33 H33B 110.4 . . ?
N1 C33 H33C 110.9 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.4 . . ?
H33B C33 H33C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O7 C35 H35 115.8 . . ?
O7 C35 N3 128.4(11) . . ?
N3 C35 H35 115.8 . . ?
C35 O7 La1 133.5(6) . . ?
C35 N3 C9 127.0(11) . . ?
C35 N3 C37 121.8(11) . . ?
C9 N3 C37 111.2(12) . . ?
N3 C9 H9C 109.5 . . ?
N3 C9 H9D 109.5 . . ?
N3 C9 H9E 109.5 . . ?
H9C C9 H9D 109.5 . . ?
H9C C9 H9E 109.5 . . ?
H9D C9 H9E 109.5 . . ?
N3 C37 H37A 104.7 . . ?
N3 C37 H37B 111.9 . . ?
N3 C37 H37C 111.7 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O15 C19 H19 113.9 . . ?
O15 C19 N2 132(2) . . ?
N2 C19 H19 113.9 . . ?
C19 N2 C39 130.1(19) . . ?
C19 N2 C5 118.7(19) . . ?
C39 N2 C5 110(2) . . ?
N2 C39 H39A 109.5 . . ?
N2 C39 H39B 109.5 . . ?
N2 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N2 C5 H5A 106.8 . . ?
N2 C5 H5B 110.2 . . ?
N2 C5 H5C 111.4 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 O1 C16 O8 -12.0(8) 5_666 . . . ?
La1 O1 C16 C24 165.3(5) 5_666 . . . ?
La1 O4 C18 O6 -8.1(10) 2_655 . . . ?
La1 O4 C18 C8 174.1(4) 2_655 . . . ?
La1 O6 C18 O4 -18.8(18) . . . . ?
La1 O6 C18 C8 159.0(9) . . . . ?
La1 O8 C16 O1 12.0(8) 5_666 . . . ?
La1 O8 C16 C24 -165.3(5) 5_666 . . . ?
La1 O10 C20 La1 98(3) 4_645 . . 3_545 ?
La1 O10 C20 O14 97(3) 4_645 . . . ?
La1 O10 C20 O14 -1.2(10) 3_545 . . . ?
La1 O10 C20 C40 177.5(8) 3_545 . . . ?
La1 O10 C20 C40 -84(3) 4_645 . . . ?
La1 O14 C20 O10 1.5(13) 3_545 . . . ?
La1 O14 C20 C40 -177.2(6) 3_545 . . . ?
La1 C20 C40 C30 -9(4) 3_545 . . . ?
La1 C20 C40 C13 174(3) 3_545 . . . ?
N4 C14 C4 C8 -176.2(5) . . . . ?
N4 C14 C10 C24 176.1(5) . . . . ?
N4 C28 C32 C26 0.5(13) . . . . ?
N4 C28 C32 C29 -179.6(11) . . . . ?
O10 C20 C40 C30 -175.4(7) . . . . ?
O10 C20 C40 C13 7.2(12) . . . . ?
O12 C28 C32 C26 179.5(10) . . . . ?
O12 C28 C32 C29 -0.6(17) . . . . ?
O14 C20 C40 C30 3.4(12) . . . . ?
O14 C20 C40 C13 -174.0(8) . . . . ?
N6 C23 C30 C40 -179.1(8) . . . . ?
N6 C23 C21 C7 179.0(8) . . . . ?
C14 N4 C28 O12 0.5(13) . . . . ?
C14 N4 C28 C32 179.5(6) . . . . ?
C14 N4 C38 O2 -0.6(14) . . . . ?
C14 N4 C38 C34 -177.9(7) . . . . ?
C14 C4 C8 C12 0.0 . . . . ?
C14 C4 C8 C18 -179.6(5) . . . . ?
C4 C14 C10 C24 0.0 . . . . ?
C4 C8 C12 C24 0.0 . . . . ?
C4 C8 C18 O4 1.3(8) . . . . ?
C4 C8 C18 O6 -176.7(5) . . . . ?
C8 C12 C24 C10 0.0 . . . . ?
C8 C12 C24 C16 -179.1(5) . . . . ?
C12 C8 C18 O4 -178.3(5) . . . . ?
C12 C8 C18 O6 3.7(8) . . . . ?
C12 C24 C10 C14 0.0 . . . . ?
C12 C24 C16 La1 73(2) . . . 5_666 ?
C12 C24 C16 O1 -13.3(8) . . . . ?
C12 C24 C16 O8 164.1(6) . . . . ?
C10 C14 C4 C8 0.0 . . . . ?
C10 C24 C16 La1 -107(2) . . . 5_666 ?
C10 C24 C16 O1 167.6(5) . . . . ?
C10 C24 C16 O8 -15.0(8) . . . . ?
C16 C24 C10 C14 179.1(5) . . . . ?
C18 C8 C12 C24 179.6(5) . . . . ?
C20 C40 C13 C7 177.3(8) . . . . ?
C22 C26 C32 C28 179.3(8) . . . . ?
C22 C26 C32 C29 -0.6(15) . . . . ?
C22 C26 C34 C38 -177.6(8) . . . . ?
C22 C26 C34 C27 -0.5(15) . . . . ?
C22 C36 C3 N6 1.9(14) . . . . ?
C22 C36 C3 O5 -179.5(11) . . . . ?
C22 C36 C15 C29 -4(2) . . . . ?
C22 C41 C11 N6 3.1(15) . . . . ?
C22 C41 C11 O16 -179.8(12) . . . . ?
C22 C41 C25 C27 -8(2) . . . . ?
C26 C22 C36 C3 179.9(8) . . . . ?
C26 C22 C36 C15 1.8(15) . . . . ?
C26 C22 C41 C11 177.6(9) . . . . ?
C26 C22 C41 C25 3.9(16) . . . . ?
C26 C32 C29 C15 -2(2) . . . . ?
C26 C34 C38 N4 -3.8(14) . . . . ?
C26 C34 C38 O2 178.9(11) . . . . ?
C26 C34 C27 C25 -4(2) . . . . ?
C28 N4 C14 C4 -98.7(6) . . . . ?
C28 N4 C14 C10 85.2(6) . . . . ?
C28 N4 C38 O2 -179.8(10) . . . . ?
C28 N4 C38 C34 2.8(13) . . . . ?
C28 C32 C29 C15 178.3(13) . . . . ?
C32 C26 C34 C38 3.3(14) . . . . ?
C32 C26 C34 C27 -179.5(11) . . . . ?
C32 C29 C15 C36 4(2) . . . . ?
C34 C26 C32 C28 -1.7(14) . . . . ?
C34 C26 C32 C29 178.4(12) . . . . ?
C36 C22 C26 C32 0.6(12) . . . . ?
C36 C22 C26 C34 -178.4(9) . . . . ?
C36 C22 C41 C11 -3.4(15) . . . . ?
C36 C22 C41 C25 -177.1(12) . . . . ?
C38 N4 C14 C4 82.0(7) . . . . ?
C38 N4 C14 C10 -94.1(7) . . . . ?
C38 N4 C28 O12 179.7(10) . . . . ?
C38 N4 C28 C32 -1.2(12) . . . . ?
C38 C34 C27 C25 173.3(14) . . . . ?
C41 C22 C26 C32 179.6(9) . . . . ?
C41 C22 C26 C34 0.5(13) . . . . ?
C41 C22 C36 C3 1.0(14) . . . . ?
C41 C22 C36 C15 -177.2(11) . . . . ?
C41 C25 C27 C34 8(3) . . . . ?
C11 N6 C23 C30 78.6(9) . . . . ?
C11 N6 C23 C21 -100.4(9) . . . . ?
C11 N6 C3 C36 -2.2(15) . . . . ?
C11 N6 C3 O5 179.1(11) . . . . ?
C11 C41 C25 C27 177.9(14) . . . . ?
C23 N6 C11 O16 4.2(16) . . . . ?
C23 N6 C11 C41 -178.7(8) . . . . ?
C23 N6 C3 C36 176.2(7) . . . . ?
C23 N6 C3 O5 -2.4(14) . . . . ?
C23 C30 C40 C20 -177.5(7) . . . . ?
C23 C30 C40 C13 0.0 . . . . ?
C30 C23 C21 C7 0.0 . . . . ?
C30 C40 C13 C7 0.0 . . . . ?
C40 C13 C7 C21 0.0 . . . . ?
C40 C13 C7 C31 -175.8(12) . . . . ?
C13 C7 C21 C23 0.0 . . . . ?
C13 C7 C31 O11 160.1(15) . . . . ?
C13 C7 C31 O3 -14(2) . . . . ?
C21 C23 C30 C40 0.0 . . . . ?
C21 C7 C31 O11 -16(2) . . . . ?
C21 C7 C31 O3 169.6(13) . . . . ?
C3 N6 C11 O16 -177.3(12) . . . . ?
C3 N6 C11 C41 -0.2(15) . . . . ?
C3 N6 C23 C30 -100.0(9) . . . . ?
C3 N6 C23 C21 80.9(9) . . . . ?
C3 C36 C15 C29 177.9(13) . . . . ?
C25 C41 C11 N6 176.8(12) . . . . ?
C25 C41 C11 O16 -6(2) . . . . ?
C27 C34 C38 N4 179.1(11) . . . . ?
C27 C34 C38 O2 1.8(18) . . . . ?
C15 C36 C3 N6 -180.0(11) . . . . ?
C15 C36 C3 O5 -1.4(18) . . . . ?
C31 C7 C21 C23 176.1(12) . . . . ?
O13 C2 N1 C33 178(3) . . . . ?
O13 C2 N1 C17 6(3) . . . . ?
O7 C35 N3 C9 177.7(13) . . . . ?
O7 C35 N3 C37 -5(2) . . . . ?
N3 C35 O7 La1 -139.0(10) . . . . ?
O15 C19 N2 C39 173(2) . . . . ?
O15 C19 N2 C5 5(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 881 electrons were 
found in a volume of 7030Å³ in 1 void per unit cell. 
This is consistent with the presence of 
11[C3H7NO], 6[H2O] per Asymmetric Unit 
which account for 2000 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.162 -0.939 -0.429 7029.9 880.9 '44 DMF,24 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT242_1                   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        La1 Check 
RESPONSE: It is common for DMF bound to heavy metals-La1 to show
 significantly more thermal motion than the metal it is bound to.
;
_vrf_PLAT420_1                   
;
PROBLEM: D-H Bond Without Acceptor  O9       --H9A      .     Please Check 
RESPONSE: No Acceptor . 
;
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2184789'
loop_
_audit_author_name
_audit_author_address
'Zong-Wen Mo'
;Wuyi University
China
;
_audit_update_record             
;
2022-09-13 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;
_audit_creation_date             2022-09-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H52 La2 N8 O29, 2(C3 H7 N O)'
_chemical_formula_sum            'C78 H66 La2 N10 O31'
_chemical_formula_weight         1917.22
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.8023(4)
_cell_length_b                   15.7594(4)
_cell_length_c                   18.6831(4)
_cell_angle_alpha                104.480(2)
_cell_angle_beta                 97.442(2)
_cell_angle_gamma                95.258(2)
_cell_volume                     4149.26(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30291
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      77.4340
_cell_measurement_theta_min      3.8920
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.896
_exptl_absorpt_coefficient_mu    8.619
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.013
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.004
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            57474
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.237
_diffrn_reflns_theta_min         3.601
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     98.00 123.00   0.50    0.54    --  109.00  38.00-120.00   50
  2  ω    127.00 175.00   0.50    0.54    --  109.00  38.00-120.00   96
  3  ω    148.00 178.00   0.50    0.54    --  109.00  38.00 -30.00   60
  4  ω    100.00 138.00   0.50    0.54    --  109.00  38.00 -30.00   76
  5  ω     98.00 164.00   0.50    0.54    --  109.00  19.00  90.00  132
  6  ω     36.00  68.00   0.50    0.13    --   48.44 -77.00 120.00   64
  7  ω      1.00  28.00   0.50    0.13    --   48.44 -77.00 120.00   54
  8  ω    -20.00  43.00   0.50    0.13    --   48.44 -38.00  30.00  126
  9  ω     79.00 112.00   0.50    0.54    --  109.00-125.00  30.00   66
 10  ω     85.00 112.00   0.50    0.54    --  109.00-125.00   0.00   54
 11  ω     45.00  70.00   0.50    0.54    --  109.00-125.00  30.00   50
 12  ω     39.00  65.00   0.50    0.54    --  109.00-125.00   0.00   52
 13  ω     83.00 108.00   0.50    0.54    --  109.00-114.00 -98.00   50
 14  ω     37.00 106.00   0.50    0.54    --  109.00-125.00-120.00  138
 15  ω     27.00  82.00   0.50    0.13    --   48.44-114.00 -98.00  110
 16  ω     41.00 107.00   0.50    0.54    --  109.00-108.00  85.20  132
 17  ω     56.00 104.00   0.50    0.54    --  109.00 -99.00  90.00   96
 18  ω     71.00 106.00   0.50    0.54    --  109.00 -99.00 150.00   70
 19  ω     81.00 106.00   0.50    0.54    --  109.00 -99.00 120.00   50
 20  ω     36.00  76.00   0.50    0.54    --  109.00 -99.00 120.00   80
 21  ω     38.00  93.00   0.50    0.54    --  109.00 -99.00 -60.00  110
 22  ω     81.00 106.00   0.50    0.54    --  109.00 -99.00-150.00   50
 23  ω     78.00 105.00   0.50    0.54    --  109.00 -77.00-150.00   54
 24  ω     38.00  65.00   0.50    0.54    --  109.00 -57.00-150.00   54
 25  ω     37.00  62.00   0.50    0.54    --  109.00 -57.00-120.00   50
 26  ω     73.00 105.00   0.50    0.54    --  109.00 -77.00 -90.00   64
 27  ω     40.00  66.00   0.50    0.54    --  109.00 -57.00  90.00   52
 28  ω     37.00  65.00   0.50    0.54    --  109.00 -57.00 120.00   56
 29  ω     38.00  65.00   0.50    0.54    --  109.00 -57.00 150.00   54
 30  ω    103.00 157.00   0.50    0.54    --  109.00 114.00  -7.00  108
 31  ω     95.00 124.00   0.50    0.54    --  109.00 125.00 -60.00   58
 32  ω    132.00 164.00   0.50    0.54    --  109.00 125.00 -60.00   64
 33  ω     98.00 169.00   0.50    0.54    --  109.00 125.00 150.00  142
 34  ω    -18.00  22.00   0.50    0.13    --  -48.44  19.00 -90.00   80
 35  ω    -23.00  21.00   0.50    0.13    --  -48.44  19.00-120.00   88
 36  ω    -65.00 -26.00   0.50    0.54    --  -91.75  57.00 -90.00   78
 37  ω    -59.00 -19.00   0.50    0.54    --  -91.75  57.00  30.00   80
 38  ω    -75.00 -50.00   0.50    0.54    --  -91.75 114.00  -7.00   50
 39  ω    -48.00 -20.00   0.50    0.54    --  -91.75 125.00 -30.00   56
 40  ω    -71.00  -7.00   0.50    0.13    --  -48.44 114.00  -7.00  128
 41  ω    -45.00 -19.00   0.50    0.54    --  -91.75 125.00  90.00   52
 42  ω   -112.00 -87.00   0.50    0.54    --  -91.75 -38.00  30.00   50
 43  ω   -120.00 -36.00   0.50    0.13    --  -48.44 -38.00  90.00  168
 44  ω   -158.00 -78.00   0.50    0.54    --  -91.75 -57.00 -30.00  160
 45  ω   -163.00-133.00   0.50    0.54    --  -91.75 -77.00 -60.00   60
 46  ω   -121.00 -74.00   0.50    0.54    --  -91.75 -77.00 -60.00   94
 47  ω   -148.00 -80.00   0.50    0.54    --  -91.75-114.00 -98.00  136
 48  ω   -163.00 -81.00   0.50    0.54    --  -91.75-125.00  30.00  164
 49  ω   -117.00 -73.00   0.50    0.13    --  -48.44-125.00  30.00   88
 50  ω   -107.00 -73.00   0.50    0.13    --  -48.44-125.00  60.00   68
 51  ω   -119.00 -93.00   0.50    0.13    --  -48.44-125.00 120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14048
_reflns_number_total             16771
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.952
_refine_diff_density_min         -2.326
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1231
_refine_ls_number_reflns         16771
_refine_ls_number_restraints     527
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.146
_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)+(0.0797P)²+5.0923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1480
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H75A-C75
 0.93 with sigma of 0.002
 N6-C66B
 1.5 with sigma of 0.02
 C64B-C66B
 2.5 with sigma of 0.02
 H10B-O31B
 2 with sigma of 0.02
 C65B-C66B
 2.5 with sigma of 0.02
 C64A-O23
 1.2 with sigma of 0.002
 C64A-C65A = C65A-N6
 2.5 with sigma of 0.02
 C64A-C65A
 2.5 with sigma of 0.002
 N6-C65A
 1.5 with sigma of 0.002
 N6-C66A
 1.5 with sigma of 0.002
 C30B-O3B
 1.28 with sigma of 0.02
 O3B-C30B
 1.28 with sigma of 0.002
 O3A-C30A
 1.25 with sigma of 0.02
 C64B-N6
 1.5 with sigma of 0.02
 C65B-N6
 1.5 with sigma of 0.02
 C64A-N6
 1.5 with sigma of 0.02
 C64B-C65B
 2.5 with sigma of 0.02
 N5-C61
 1.5 with sigma of 0.02
 O4B-C30B
 1.28 with sigma of 0.002
 N9-C73
 1.5 with sigma of 0.002
 O31B-C75
 1.23 with sigma of 0.002
 O31B-H75A
 1.8 with sigma of 0.02
 O31B-N9
 2.4 with sigma of 0.02
 C64B-O23
 1.2 with sigma of 0.004
 C64A-O23 \\sim C64A-N6
 with sigma of 0.02
2. Restrained planarity
 C64B, N6, C65B, C66B
 with sigma of 0.01
 C66A, N6, C64A, C65A
 with sigma of 0.1
 O31B, C75, H75A, N9
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
N6 \\sim C65A \\sim C66A \\sim C64A: within 3.8A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 3.8A
C64A \\sim C64B \\sim N6 \\sim C65A \\sim C65B \\sim C66B \\sim C66A: within
3.8A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 3.8A
C75 \\sim O31A \\sim N9 \\sim O31B \\sim H75 \\sim H75A \\sim C73 \\sim H73A
\\sim C74 \\sim H73B \\sim H73C \\sim H74A \\sim H74B \\sim H74C: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C72B \\sim C72A \\sim C71A \\sim C71B \\sim N8: within 3.8A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 3.8A
Uanis(C66A) \\sim Ueq, Uanis(C66B) \\sim Ueq, Uanis(N6) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(N6) \\sim Ueq, Uanis(C65A) \\sim Ueq, Uanis(C65B) \\sim Ueq, Uanis(C64A)
\\sim Ueq, Uanis(C64B) \\sim Ueq, Uanis(C66A) \\sim Ueq, Uanis(C66B) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O31B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O3B) \\sim Ueq, Uanis(C30B) \\sim Ueq, Uanis(O4B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C70A) \\sim Ueq, Uanis(C70B) \\sim Ueq, Uanis(C71A) \\sim Ueq,
Uanis(C71B) \\sim Ueq, Uanis(C72A) \\sim Ueq, Uanis(C72B) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C72B) \\sim Ueq, Uanis(C72A) \\sim Ueq, Uanis(C71B) \\sim Ueq,
Uanis(C71A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3B) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(C30B) \\sim Ueq, Uanis(C30A)
\\sim Ueq, Uanis(O4B) \\sim Ueq, Uanis(O4A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N9) \\sim Ueq, Uanis(O31A) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O31A) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(O10A) \\sim Ueq, Uanis(O10B)
\\sim Ueq, Uanis(O9B) \\sim Ueq, Uanis(O9A) \\sim Ueq, Uanis(C1B) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C75, O31B
 with sigma for 1-2 distances of 0.00001 and sigma for 1-3 distances of 0.00001
 C75, O31A, N9, O31B, C73, C74, H73A, H73B, H73C, H74A, H74B, H74C
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 C71B, C71A, C70B, C70A, C72B, C72A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
5. Others
 Sof(C64B)=Sof(H64B)=Sof(C66B)=Sof(H66D)=Sof(H66E)=Sof(H66F)=Sof(C65B)=
 Sof(H65D)=Sof(H65E)=Sof(H65F)=1-FVAR(1)
 Sof(C64A)=Sof(H64A)=Sof(C65A)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C66A)=
 Sof(H66A)=Sof(H66B)=Sof(H66C)=FVAR(1)
 Sof(O10A)=Sof(C1A)=Sof(O9A)=Sof(H9A)=1-FVAR(2)
 Sof(O10B)=Sof(H10B)=Sof(O9B)=Sof(C1B)=FVAR(2)
 Fixed Sof: O4B(0.5) H4B(0.5) O3B(0.5) C30B(0.5) C70B(0.5) H70B(0.5) C70A(0.5)
 H70A(0.5) C71B(0.5) H71A(0.5) H71B(0.5) H71C(0.5) C72B(0.5) H72A(0.5)
 H72B(0.5) H72C(0.5) C72A(0.5) H72D(0.5) H72E(0.5) H72F(0.5) C71A(0.5)
 H71D(0.5) H71E(0.5) H71F(0.5) C30A(0.5) O3A(0.5) O4A(0.5) H4A(0.5) O31A(0.75)
 O31B(0.25) H75(0.75) H75A(0.25)
6.a Riding coordinates:
 C72A(H72D,H72E,H72F), C71A(H71D,H71E,H71F), C66B(H66D,H66E,H66F), C75(H75)
6.b Rotating group:
 O22(H22A,H22B)
6.c Aromatic/amide H refined with riding coordinates:
 C38(H38), C33(H33), C56(H56), C5(H5), C58(H58), C28(H28), C54(H54), C36(H36),
 C15(H15), C45(H45), C19(H19), C2(H2), C20(H20), C50(H50), C44(H44), C14(H14),
 C49(H49), C7(H7), C26(H26), C24(H24), C67(H67), C61(H61), C76(H76), C70B(H70B),
  C70A(H70A), C64A(H64A), C64B(H64B)
6.d Idealised Me refined as rotating group:
 C77(H77A,H77B,H77C), C62(H62A,H62B,H62C), C78(H78A,H78B,H78C), C68(H68A,H68B,
 H68C), C63(H63A,H63B,H63C), C69(H69A,H69B,H69C), C71B(H71A,H71B,H71C),
 C72B(H72A,H72B,H72C), C65A(H65A,H65B,H65C), C66A(H66A,H66B,H66C), C73(H73A,
 H73B,H73C), C74(H74A,H74B,H74C), C65B(H65D,H65E,H65F)
6.e Idealised tetrahedral OH refined as rotating group:
 O4B(H4B), O10B(H10B), O4A(H4A), O9A(H9A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La2 La 0.61431(2) 0.70898(2) 0.69548(2) 0.03527(8) Uani 1 1 d . . . . .
La1 La -0.42141(2) 0.25233(2) 1.15159(2) 0.03763(8) Uani 1 1 d . . . . .
O24 O -0.4594(2) 0.1994(2) 1.01363(18) 0.0469(8) Uani 1 1 d . . . . .
O12 O 0.5829(2) 0.7174(2) -0.15287(19) 0.0479(8) Uani 1 1 d . . . . .
O29 O -0.4835(3) -0.1134(2) 0.8470(2) 0.0513(8) Uani 1 1 d . . . . .
O15 O 0.5117(2) 0.5787(2) 0.6945(2) 0.0469(8) Uani 1 1 d . . . . .
O13 O 0.4571(3) 0.3619(3) 0.4443(2) 0.0538(9) Uani 1 1 d . . . . .
O28 O -0.3762(3) -0.1400(2) 0.7738(2) 0.0635(11) Uani 1 1 d . . . . .
O16 O 0.3898(3) 0.6030(2) 0.7516(2) 0.0552(9) Uani 1 1 d . . . . .
O14 O 0.3519(3) 0.2463(2) 0.4220(2) 0.0599(10) Uani 1 1 d . . . . .
O18 O 0.2637(2) 0.2301(3) 0.6919(3) 0.0657(11) Uani 1 1 d . . . . .
O22 O -0.4405(3) 0.3869(3) 1.0914(2) 0.0668(11) Uani 1 1 d . . . . .
H22A H -0.427841 0.374654 1.043413 0.100 Uiso 1 1 d R U . . .
H22B H -0.397603 0.434776 1.115040 0.100 Uiso 1 1 d R U . . .
O1 O 0.4585(3) 0.7550(3) 0.6928(2) 0.0544(9) Uani 1 1 d . . . . .
N3 N 0.1733(3) 0.3163(3) 0.6432(2) 0.0422(8) Uani 1 1 d . . . . .
N4 N -0.1991(3) 0.1532(3) 0.7907(2) 0.0430(9) Uani 1 1 d . . . . .
O7 O 0.6764(3) 0.8782(3) 0.1435(3) 0.0705(12) Uani 1 1 d . . . . .
O26 O 0.7109(3) 0.5909(3) 0.6396(2) 0.0703(12) Uani 1 1 d . . . . .
O19 O -0.2902(2) 0.2333(3) 0.7350(3) 0.0691(12) Uani 1 1 d . . . . .
O25 O -0.4281(3) 0.2995(3) 0.9514(2) 0.0656(11) Uani 1 1 d . . . . .
O5 O 0.4196(3) 0.9521(3) 0.4423(3) 0.0696(11) Uani 1 1 d . . . . .
O2 O 0.3314(3) 0.7842(4) 0.7381(2) 0.0698(12) Uani 1 1 d . . . . .
O11 O 0.7055(3) 0.6705(4) -0.1946(2) 0.0687(12) Uani 1 1 d . . . . .
O6 O 0.3590(3) 0.6569(3) 0.4065(2) 0.0672(11) Uani 1 1 d . . . . .
O8 O 0.6150(4) 0.5826(3) 0.1105(3) 0.0735(13) Uani 1 1 d . . . . .
N1 N 0.6429(3) 0.7309(3) 0.1265(2) 0.0480(9) Uani 1 1 d . . . . .
O17 O 0.0829(3) 0.4019(4) 0.5928(3) 0.0778(14) Uani 1 1 d . . . . .
O20 O -0.1066(3) 0.0709(4) 0.8436(3) 0.0829(16) Uani 1 1 d . . . . .
O4B O 0.078(2) 0.865(2) 0.4732(12) 0.059(5) Uani 0.5 1 d D U P A 2
H4B H 0.024065 0.873792 0.475237 0.088 Uiso 0.5 1 calc R U P A 2
C38 C 0.2990(3) 0.4358(3) 0.6686(3) 0.0426(10) Uani 1 1 d . . . . .
H38 H 0.277168 0.461894 0.712360 0.051 Uiso 1 1 calc R U . . .
N2 N 0.4019(3) 0.8048(3) 0.4314(2) 0.0485(10) Uani 1 1 d . . . . .
O21 O -0.3241(4) 0.1322(3) 1.1060(3) 0.0788(13) Uani 1 1 d . . . . .
O27 O 0.7804(3) 0.7833(4) 0.7176(3) 0.0857(15) Uani 1 1 d . . . . .
C33 C 0.4082(3) 0.4363(3) 0.5839(2) 0.0384(9) Uani 1 1 d . . . . .
H33 H 0.460333 0.462550 0.570951 0.046 Uiso 1 1 calc R U . . .
C57 C -0.3814(3) 0.0065(3) 0.8380(3) 0.0388(9) Uani 1 1 d . . . . .
C47 C -0.0521(3) 0.2130(3) 0.7265(3) 0.0392(9) Uani 1 1 d . . . . .
C56 C -0.4178(3) 0.0682(3) 0.8903(2) 0.0384(9) Uani 1 1 d . . . . .
H56 H -0.464374 0.049228 0.913856 0.046 Uiso 1 1 calc R U . . .
C32 C 0.3778(3) 0.4761(3) 0.6507(2) 0.0379(9) Uani 1 1 d . . . . .
C42 C 0.0230(3) 0.2457(3) 0.6965(3) 0.0393(9) Uani 1 1 d . . . . .
C5 C 0.6551(4) 0.7146(3) -0.0053(3) 0.0458(11) Uani 1 1 d . . . . .
H5 H 0.594559 0.725830 -0.013415 0.055 Uiso 1 1 calc R U . . .
C53 C -0.2759(3) 0.1238(3) 0.8235(3) 0.0407(10) Uani 1 1 d . . . . .
C60 C -0.4174(4) -0.0899(3) 0.8177(3) 0.0456(11) Uani 1 1 d . . . . .
C48 C -0.0394(3) 0.1504(3) 0.7681(3) 0.0455(10) Uani 1 1 d . . . . .
C17 C 0.4943(3) 0.7763(3) 0.3067(3) 0.0414(10) Uani 1 1 d . . . . .
C58 C -0.3095(3) 0.0354(3) 0.8049(3) 0.0426(10) Uani 1 1 d . . . . .
H58 H -0.284299 -0.005043 0.770298 0.051 Uiso 1 1 calc R U . . .
C11 C 0.5412(3) 0.7611(3) 0.2448(3) 0.0429(10) Uani 1 1 d . . . . .
C4 C 0.7054(3) 0.6974(3) -0.0644(3) 0.0442(10) Uani 1 1 d . . . . .
C31 C 0.4303(3) 0.5591(3) 0.7025(3) 0.0419(10) Uani 1 1 d . . . . .
C37 C 0.2534(3) 0.3576(3) 0.6219(3) 0.0424(10) Uani 1 1 d . . . . .
C34 C 0.3614(3) 0.3585(3) 0.5371(2) 0.0395(9) Uani 1 1 d . . . . .
C55 C -0.3853(3) 0.1570(3) 0.9074(3) 0.0393(9) Uani 1 1 d . . . . .
C43 C 0.0107(3) 0.3090(3) 0.6564(3) 0.0443(10) Uani 1 1 d . . . . .
C52 C -0.2150(3) 0.2116(3) 0.7462(3) 0.0455(11) Uani 1 1 d . . . . .
C40 C 0.1878(3) 0.2510(3) 0.6806(3) 0.0452(10) Uani 1 1 d . . . . .
C41 C 0.1079(3) 0.2129(3) 0.7070(3) 0.0442(10) Uani 1 1 d . . . . .
C10 C 0.5833(3) 0.8338(4) 0.2252(3) 0.0466(11) Uani 1 1 d . . . . .
O23 O -0.2636(4) 0.3162(4) 1.1418(4) 0.0908(16) Uani 1 1 d D . . . .
C28 C 0.3912(4) 0.7989(4) 0.5593(3) 0.0485(11) Uani 1 1 d . . . . .
H28 H 0.450154 0.782883 0.563584 0.058 Uiso 1 1 calc R U . . .
C46 C -0.1360(3) 0.2451(3) 0.7157(3) 0.0421(10) Uani 1 1 d . . . . .
C6 C 0.6960(4) 0.7146(3) 0.0653(3) 0.0472(11) Uani 1 1 d . . . . .
C18 C 0.4877(3) 0.8641(3) 0.3464(3) 0.0446(10) Uani 1 1 d . . . . .
O10B O 0.9570(8) 0.6483(11) 0.1006(6) 0.067(3) Uani 0.54(3) 1 d . U P B 1
H10B H 1.011340 0.640890 0.103947 0.101 Uiso 0.54(3) 1 calc R U P B 1
C16 C 0.4524(3) 0.7032(3) 0.3266(3) 0.0450(11) Uani 1 1 d . . . . .
C27 C 0.3413(4) 0.8044(4) 0.6178(3) 0.0483(11) Uani 1 1 d . . . . .
C59 C -0.4271(3) 0.2238(3) 0.9619(3) 0.0424(10) Uani 1 1 d . . . . .
O3 O -0.0923(4) 0.8896(5) 0.4656(3) 0.0946(17) Uani 1 1 d . . . . .
N10 N -0.2054(4) 0.9300(4) 0.5358(3) 0.0711(14) Uani 1 1 d . . . . .
C54 C -0.3140(3) 0.1855(3) 0.8740(3) 0.0431(10) Uani 1 1 d . . . . .
H54 H -0.291991 0.245317 0.885282 0.052 Uiso 1 1 calc R U . . .
N5 N -0.2672(4) 0.0216(4) 1.0307(3) 0.0768(16) Uani 1 1 d D . . . .
C36 C 0.2831(3) 0.3188(3) 0.5553(3) 0.0433(10) Uani 1 1 d . . . . .
H36 H 0.250930 0.266783 0.523240 0.052 Uiso 1 1 calc R U . . .
O9B O 0.9706(7) 0.6291(10) -0.0221(5) 0.059(3) Uani 0.54(3) 1 d . U P B 1
C9 C 0.6368(4) 0.8187(4) 0.1626(3) 0.0494(11) Uani 1 1 d . . . . .
C15 C 0.4569(4) 0.6179(4) 0.2855(3) 0.0493(11) Uani 1 1 d . . . . .
H15 H 0.427604 0.570211 0.298087 0.059 Uiso 1 1 calc R U . . .
C45 C -0.1469(3) 0.3071(4) 0.6756(3) 0.0529(12) Uani 1 1 d . . . . .
H45 H -0.203489 0.327514 0.668088 0.064 Uiso 1 1 calc R U . . .
C22 C 0.4009(4) 0.7173(4) 0.3903(3) 0.0520(12) Uani 1 1 d . . . . .
C19 C 0.5272(4) 0.9342(4) 0.3253(3) 0.0521(12) Uani 1 1 d . . . . .
H19 H 0.521967 0.991677 0.351228 0.063 Uiso 1 1 calc R U . . .
C39 C 0.0896(4) 0.3462(4) 0.6268(3) 0.0515(12) Uani 1 1 d . . . . .
C2 C 0.7957(4) 0.6824(4) -0.0508(3) 0.0508(12) Uani 1 1 d . . . . .
H2 H 0.829844 0.672173 -0.089910 0.061 Uiso 1 1 calc R U . . .
C23 C 0.3524(4) 0.8174(4) 0.4944(3) 0.0496(11) Uani 1 1 d . . . . .
C3 C 0.6607(4) 0.6941(3) -0.1426(3) 0.0437(10) Uani 1 1 d . . . . .
C12 C 0.5474(3) 0.6730(3) 0.2053(3) 0.0449(10) Uani 1 1 d . . . . .
N7 N 0.7675(6) 0.5015(4) 0.5478(3) 0.085(2) Uani 1 1 d . . . . .
C20 C 0.5758(4) 0.9191(4) 0.2643(3) 0.0541(12) Uani 1 1 d . . . . .
H20 H 0.603015 0.966740 0.250191 0.065 Uiso 1 1 calc R U . . .
C51 C -0.1151(4) 0.1202(4) 0.8044(3) 0.0513(12) Uani 1 1 d . . . . .
C35 C 0.3931(4) 0.3188(3) 0.4638(3) 0.0450(10) Uani 1 1 d . . . . .
C50 C 0.1172(4) 0.1488(4) 0.7446(4) 0.0582(14) Uani 1 1 d . . . . .
H50 H 0.172478 0.125510 0.749493 0.070 Uiso 1 1 calc R U . . .
C44 C -0.0726(3) 0.3392(4) 0.6464(3) 0.0552(13) Uani 1 1 d . . . . .
H44 H -0.079889 0.381464 0.619828 0.066 Uiso 1 1 calc R U . . .
C21 C 0.4344(4) 0.8794(4) 0.4098(3) 0.0498(12) Uani 1 1 d . . . . .
C14 C 0.5053(4) 0.6034(4) 0.2251(3) 0.0494(11) Uani 1 1 d . . . . .
H14 H 0.508922 0.545865 0.198110 0.059 Uiso 1 1 calc R U . . .
C8 C 0.8359(4) 0.6824(4) 0.0202(3) 0.0554(12) Uani 1 1 d . U . . .
C49 C 0.0431(4) 0.1184(4) 0.7757(4) 0.0584(14) Uani 1 1 d . . . . .
H49 H 0.050293 0.075834 0.801908 0.070 Uiso 1 1 calc R U . . .
C25 C 0.2153(4) 0.8468(4) 0.5466(3) 0.0576(14) Uani 1 1 d . . . . .
C7 C 0.7858(4) 0.6994(4) 0.0790(3) 0.0567(13) Uani 1 1 d . . . . .
H7 H 0.812675 0.700553 0.127123 0.068 Uiso 1 1 calc R U . . .
C26 C 0.2542(4) 0.8292(4) 0.6114(3) 0.0567(13) Uani 1 1 d . . . . .
H26 H 0.221571 0.834073 0.651196 0.068 Uiso 1 1 calc R U . . .
C13 C 0.6022(4) 0.6563(4) 0.1438(3) 0.0501(12) Uani 1 1 d . . . . .
C29 C 0.3800(4) 0.7795(4) 0.6878(3) 0.0491(11) Uani 1 1 d . . . . .
C24 C 0.2642(4) 0.8400(4) 0.4869(3) 0.0548(13) Uani 1 1 d . . . . .
H24 H 0.237835 0.850560 0.442506 0.066 Uiso 1 1 calc R U . . .
C67 C 0.6996(5) 0.5259(4) 0.5846(4) 0.0666(16) Uani 1 1 d . . . . .
H67 H 0.641637 0.493252 0.568718 0.080 Uiso 1 1 calc R U . . .
O3B O 0.0655(11) 0.8501(14) 0.5865(10) 0.107(6) Uani 0.5 1 d D U P A 2
C1B C 0.9288(9) 0.6521(12) 0.0370(8) 0.053(3) Uani 0.54(3) 1 d . U P B 1
C61 C -0.3291(5) 0.0566(5) 1.0709(4) 0.0725(17) Uani 1 1 d D . . . .
H61 H -0.380898 0.019045 1.071797 0.087 Uiso 1 1 calc R U . . .
C30B C 0.1140(15) 0.8530(15) 0.5351(10) 0.067(6) Uani 0.5 1 d D U P A 2
C77 C -0.2783(5) 0.9173(6) 0.4733(5) 0.088(2) Uani 1 1 d . . . . .
H77A H -0.322421 0.868328 0.472505 0.131 Uiso 1 1 calc R U . . .
H77B H -0.253074 0.905303 0.427538 0.131 Uiso 1 1 calc R U . . .
H77C H -0.307778 0.969775 0.478377 0.131 Uiso 1 1 calc R U . . .
C76 C -0.1194(5) 0.9176(6) 0.5269(5) 0.081(2) Uani 1 1 d . . . . .
H76 H -0.075662 0.930942 0.569886 0.097 Uiso 1 1 calc R U . . .
C62 C -0.2787(9) -0.0716(6) 0.9928(5) 0.117(4) Uani 1 1 d . . . . .
H62A H -0.227521 -0.097838 1.010998 0.176 Uiso 1 1 calc R U . . .
H62B H -0.281578 -0.078955 0.939934 0.176 Uiso 1 1 calc R U . . .
H62C H -0.334511 -0.099729 1.002272 0.176 Uiso 1 1 calc R U . . .
C78 C -0.2316(6) 0.9572(6) 0.6106(5) 0.089(2) Uani 1 1 d . . . . .
H78A H -0.251576 1.014576 0.618081 0.133 Uiso 1 1 calc R U . . .
H78B H -0.179568 0.959487 0.647889 0.133 Uiso 1 1 calc R U . . .
H78C H -0.280602 0.915318 0.614821 0.133 Uiso 1 1 calc R U . . .
N8 N 0.9260(7) 0.8316(8) 0.7724(8) 0.142(3) Uani 1 1 d . U . . .
C68 C 0.7479(10) 0.4247(6) 0.4816(5) 0.130(5) Uani 1 1 d . . . . .
H68A H 0.683820 0.402096 0.473000 0.194 Uiso 1 1 calc R U . . .
H68B H 0.783982 0.379464 0.489970 0.194 Uiso 1 1 calc R U . . .
H68C H 0.763092 0.442415 0.438573 0.194 Uiso 1 1 calc R U . . .
C63 C -0.1893(7) 0.0790(9) 1.0229(8) 0.135(4) Uani 1 1 d . . . . .
H63A H -0.201049 0.139352 1.037701 0.203 Uiso 1 1 calc R U . . .
H63B H -0.179659 0.064398 0.971694 0.203 Uiso 1 1 calc R U . . .
H63C H -0.135545 0.071482 1.054252 0.203 Uiso 1 1 calc R U . . .
C69 C 0.8560(8) 0.5502(9) 0.5667(7) 0.124(4) Uani 1 1 d . . . . .
H69A H 0.854843 0.603469 0.550660 0.186 Uiso 1 1 calc R U . . .
H69B H 0.898700 0.515351 0.542369 0.186 Uiso 1 1 calc R U . . .
H69C H 0.874683 0.564989 0.619969 0.186 Uiso 1 1 calc R U . . .
C70B C 0.8275(14) 0.8164(14) 0.7687(13) 0.099(5) Uani 0.5 1 d . U P C 1
H70B H 0.803117 0.835957 0.812470 0.118 Uiso 0.5 1 calc R U P C 1
C70A C 0.8572(17) 0.7941(16) 0.7132(15) 0.118(6) Uani 0.5 1 d . U P C 2
H70A H 0.873865 0.776173 0.665948 0.141 Uiso 0.5 1 calc R U P C 2
C71B C 0.980(2) 0.876(2) 0.8528(19) 0.166(6) Uani 0.5 1 d . U P C 1
H71A H 0.994011 0.938233 0.858988 0.249 Uiso 0.5 1 calc R U P C 1
H71B H 1.036002 0.850539 0.859377 0.249 Uiso 0.5 1 calc R U P C 1
H71C H 0.943052 0.866077 0.889281 0.249 Uiso 0.5 1 calc R U P C 1
C72B C 0.958(2) 0.822(2) 0.703(2) 0.165(6) Uani 0.5 1 d . U P C 1
H72A H 0.910999 0.786955 0.663807 0.248 Uiso 0.5 1 calc R U P C 1
H72B H 1.012093 0.793178 0.703981 0.248 Uiso 0.5 1 calc R U P C 1
H72C H 0.971574 0.879149 0.695152 0.248 Uiso 0.5 1 calc R U P C 1
C72A C 1.019(2) 0.853(2) 0.754(2) 0.167(6) Uani 0.5 1 d . U P C 2
H72D H 1.035138 0.804051 0.717398 0.250 Uiso 0.5 1 d R U P C 2
H72E H 1.062998 0.865891 0.798777 0.250 Uiso 0.5 1 d R U P C 2
H72F H 1.020558 0.903931 0.733988 0.250 Uiso 0.5 1 d R U P C 2
C71A C 0.909(2) 0.848(2) 0.843(2) 0.168(6) Uani 0.5 1 d . U P C 2
H71D H 0.934213 0.908230 0.866037 0.252 Uiso 0.5 1 d R U P C 2
H71E H 0.940413 0.810170 0.868577 0.252 Uiso 0.5 1 d R U P C 2
H71F H 0.844773 0.840120 0.846887 0.252 Uiso 0.5 1 d R U P C 2
N6 N -0.1370(9) 0.4117(8) 1.1885(6) 0.181(3) Uani 1 1 d D U . . .
C64A C -0.2104(11) 0.3746(10) 1.1348(11) 0.181(3) Uani 0.725(13) 1 d D U P D 1
H64A H -0.219568 0.394741 1.091996 0.217 Uiso 0.725(13) 1 calc R U P D 1
C65A C -0.0767(11) 0.4930(11) 1.1854(11) 0.181(3) Uani 0.725(13) 1 d D U P D 1
H65A H -0.021534 0.476113 1.167170 0.272 Uiso 0.725(13) 1 calc R U P D 1
H65B H -0.061270 0.532694 1.234675 0.272 Uiso 0.725(13) 1 calc R U P D 1
H65C H -0.109120 0.521966 1.152430 0.272 Uiso 0.725(13) 1 calc R U P D 1
C66A C -0.1234(16) 0.3826(16) 1.2592(9) 0.181(3) Uani 0.725(13) 1 d D U P D 1
H66A H -0.178207 0.386474 1.281573 0.272 Uiso 0.725(13) 1 calc R U P D 1
H66B H -0.072926 0.419981 1.293480 0.272 Uiso 0.725(13) 1 calc R U P D 1
H66C H -0.110214 0.322532 1.247871 0.272 Uiso 0.725(13) 1 calc R U P D 1
C30A C 0.1226(14) 0.8799(14) 0.5440(10) 0.056(5) Uani 0.5 1 d D U P A 1
O3A O 0.0880(9) 0.9011(10) 0.5989(7) 0.076(3) Uani 0.5 1 d D U P A 1
O4A O 0.091(3) 0.886(2) 0.4773(16) 0.072(8) Uani 0.5 1 d . U P A 1
H4A H 0.036681 0.894321 0.475503 0.107 Uiso 0.5 1 calc R U P A 1
O31A O 1.1331(7) 0.5905(8) 0.0142(6) 0.132(3) Uani 0.75 1 d . U P E 1
N9 N 1.2234(5) 0.5488(5) 0.1001(5) 0.1044(16) Uani 1 1 d D U . . .
C73 C 1.3037(6) 0.5353(8) 0.0592(7) 0.120(2) Uani 1 1 d D U . . .
H73A H 1.282562 0.519605 0.006205 0.180 Uiso 1 1 calc R U . . .
H73B H 1.334269 0.488776 0.072034 0.180 Uiso 1 1 calc R U . . .
H73C H 1.345762 0.588976 0.073063 0.180 Uiso 1 1 calc R U . . .
C74 C 1.2342(8) 0.5359(9) 0.1774(7) 0.129(3) Uani 1 1 d . U . . .
H74A H 1.269364 0.587440 0.212038 0.194 Uiso 1 1 calc R U . . .
H74B H 1.265398 0.485315 0.178200 0.194 Uiso 1 1 calc R U . . .
H74C H 1.174678 0.526761 0.191495 0.194 Uiso 1 1 calc R U . . .
C64B C -0.207(2) 0.346(2) 1.1966(12) 0.181(3) Uani 0.275(13) 1 d D U P D 2
H64B H -0.208179 0.328889 1.240523 0.217 Uiso 0.275(13) 1 calc R U P D 2
C66B C -0.0399(16) 0.396(3) 1.207(3) 0.181(3) Uani 0.275(13) 1 d D U P D 2
H66D H -0.036344 0.333787 1.190216 0.272 Uiso 0.275(13) 1 d R U P D 2
H66E H -0.019534 0.416437 1.259775 0.272 Uiso 0.275(13) 1 d R U P D 2
H66F H -0.001414 0.427057 1.181445 0.272 Uiso 0.275(13) 1 d R U P D 2
C65B C -0.155(3) 0.489(2) 1.165(3) 0.181(3) Uani 0.275(13) 1 d D U P D 2
H65D H -0.109147 0.503281 1.136058 0.272 Uiso 0.275(13) 1 calc R U P D 2
H65E H -0.154138 0.538028 1.207522 0.272 Uiso 0.275(13) 1 calc R U P D 2
H65F H -0.214626 0.478311 1.133923 0.272 Uiso 0.275(13) 1 calc R U P D 2
O31B O 1.1050(14) 0.6208(13) 0.1249(10) 0.112(2) Uani 0.25 1 d D U P E 2
O10A O 0.9754(9) 0.6821(12) 0.1002(6) 0.063(4) Uani 0.46(3) 1 d . U P B 2
C1A C 0.9374(12) 0.6768(15) 0.0343(10) 0.058(4) Uani 0.46(3) 1 d . U P B 2
O9A O 0.9823(9) 0.6670(14) -0.0173(7) 0.075(4) Uani 0.46(3) 1 d . U P B 2
H9A H 1.023054 0.636789 -0.010013 0.112 Uiso 0.46(3) 1 calc R U P B 2
C75 C 1.1465(6) 0.5776(5) 0.0784(6) 0.115(2) Uani 1 1 d D U . . .
H75 H 1.101799 0.586853 0.109218 0.138 Uiso 0.75 1 d R U P E 1
H75A H 1.117(2) 0.5692(15) 0.0295(8) 0.125(19) Uiso 0.25 1 d D U P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La2 O12 2.903(3) 1_556 ?
La2 O15 2.434(3) . ?
La2 O13 2.607(4) 2_666 ?
La2 O28 2.443(3) 1_665 ?
La2 O14 2.562(4) 2_666 ?
La2 O1 2.478(4) . ?
La2 O26 2.550(4) . ?
La2 O11 2.542(4) 1_556 ?
La2 O27 2.561(5) . ?
La2 C3 3.086(5) 1_556 ?
La2 C35 2.884(5) 2_666 ?
La1 O24 2.474(3) . ?
La1 O12 2.482(3) 2_566 ?
La1 O29 2.500(3) 2_457 ?
La1 O16 2.492(4) 2_567 ?
La1 O22 2.657(4) . ?
La1 O2 2.525(4) 2_567 ?
La1 O21 2.530(4) . ?
La1 O23 2.504(5) . ?
O24 C59 1.258(6) . ?
O12 C3 1.246(6) . ?
O29 C60 1.252(6) . ?
O15 C31 1.254(6) . ?
O13 C35 1.261(6) . ?
O28 C60 1.250(6) . ?
O16 C31 1.258(6) . ?
O14 C35 1.260(6) . ?
O18 C40 1.206(6) . ?
O22 H22A 0.9158 . ?
O22 H22B 0.9167 . ?
O1 C29 1.257(6) . ?
N3 C37 1.448(6) . ?
N3 C40 1.398(6) . ?
N3 C39 1.390(7) . ?
N4 C53 1.452(5) . ?
N4 C52 1.401(6) . ?
N4 C51 1.409(6) . ?
O7 C9 1.214(7) . ?
O26 C67 1.237(8) . ?
O19 C52 1.202(6) . ?
O25 C59 1.258(6) . ?
O5 C21 1.209(7) . ?
O2 C29 1.249(6) . ?
O11 C3 1.247(6) . ?
O6 C22 1.211(7) . ?
O8 C13 1.218(7) . ?
N1 C6 1.454(6) . ?
N1 C9 1.397(7) . ?
N1 C13 1.400(7) . ?
O17 C39 1.210(6) . ?
O20 C51 1.197(6) . ?
O4B H4B 0.8200 . ?
O4B C30B 1.280(2) . ?
C38 H38 0.9300 . ?
C38 C32 1.396(6) . ?
C38 C37 1.376(7) . ?
N2 C22 1.398(7) . ?
N2 C23 1.448(6) . ?
N2 C21 1.400(7) . ?
O21 C61 1.197(9) . ?
O27 C70B 1.09(2) . ?
O27 C70A 1.15(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.400(6) . ?
C33 C34 1.377(6) . ?
C57 C56 1.396(6) . ?
C57 C60 1.500(6) . ?
C57 C58 1.393(6) . ?
C47 C42 1.420(6) . ?
C47 C48 1.412(7) . ?
C47 C46 1.393(6) . ?
C56 H56 0.9300 . ?
C56 C55 1.380(6) . ?
C32 C31 1.496(6) . ?
C42 C43 1.400(7) . ?
C42 C41 1.411(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.396(7) . ?
C5 C6 1.376(7) . ?
C53 C58 1.376(7) . ?
C53 C54 1.391(6) . ?
C48 C51 1.485(6) . ?
C48 C49 1.366(7) . ?
C17 C11 1.406(6) . ?
C17 C18 1.415(7) . ?
C17 C16 1.412(7) . ?
C58 H58 0.9300 . ?
C11 C10 1.405(7) . ?
C11 C12 1.417(7) . ?
C4 C2 1.382(7) . ?
C4 C3 1.510(7) . ?
C37 C36 1.388(7) . ?
C34 C36 1.389(7) . ?
C34 C35 1.509(6) . ?
C55 C59 1.509(6) . ?
C55 C54 1.389(6) . ?
C43 C39 1.489(6) . ?
C43 C44 1.370(7) . ?
C52 C46 1.478(6) . ?
C40 C41 1.474(6) . ?
C41 C50 1.375(7) . ?
C10 C9 1.478(7) . ?
C10 C20 1.382(8) . ?
O23 C64A 1.200(2) . ?
O23 C64B 1.199(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.386(7) . ?
C28 C23 1.381(7) . ?
C46 C45 1.381(7) . ?
C6 C7 1.376(8) . ?
C18 C19 1.371(8) . ?
C18 C21 1.489(7) . ?
O10B H10B 0.8200 . ?
O10B C1B 1.225(16) . ?
C16 C15 1.383(7) . ?
C16 C22 1.477(7) . ?
C27 C26 1.381(7) . ?
C27 C29 1.514(7) . ?
O3 C76 1.251(9) . ?
N10 C77 1.444(9) . ?
N10 C76 1.331(9) . ?
N10 C78 1.468(10) . ?
C54 H54 0.9300 . ?
N5 C61 1.330(8) . ?
N5 C62 1.445(10) . ?
N5 C63 1.445(13) . ?
C36 H36 0.9300 . ?
O9B C1B 1.324(16) . ?
C15 H15 0.9300 . ?
C15 C14 1.397(7) . ?
C45 H45 0.9300 . ?
C45 C44 1.398(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.408(7) . ?
C2 H2 0.9300 . ?
C2 C8 1.382(8) . ?
C23 C24 1.384(7) . ?
C12 C14 1.366(8) . ?
C12 C13 1.475(7) . ?
N7 C67 1.322(8) . ?
N7 C68 1.475(11) . ?
N7 C69 1.411(14) . ?
C20 H20 0.9300 . ?
C50 H50 0.9300 . ?
C50 C49 1.407(7) . ?
C44 H44 0.9300 . ?
C14 H14 0.9300 . ?
C8 C7 1.390(8) . ?
C8 C1B 1.517(14) . ?
C8 C1A 1.506(17) . ?
C49 H49 0.9300 . ?
C25 C26 1.374(8) . ?
C25 C24 1.394(8) . ?
C25 C30B 1.50(2) . ?
C25 C30A 1.51(2) . ?
C7 H7 0.9300 . ?
C26 H26 0.9300 . ?
C24 H24 0.9300 . ?
C67 H67 0.9300 . ?
O3B C30B 1.279(2) . ?
C61 H61 0.9300 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C76 H76 0.9300 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
N8 C70B 1.44(2) . ?
N8 C70A 1.37(3) . ?
N8 C71B 1.56(3) . ?
N8 C72B 1.41(3) . ?
N8 C72A 1.50(3) . ?
N8 C71A 1.34(3) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70B H70B 0.9300 . ?
C70A H70A 0.9300 . ?
C71B H71A 0.9600 . ?
C71B H71B 0.9600 . ?
C71B H71C 0.9600 . ?
C72B H72A 0.9600 . ?
C72B H72B 0.9600 . ?
C72B H72C 0.9600 . ?
C72A H72D 0.9589 . ?
C72A H72E 0.9595 . ?
C72A H72F 0.9596 . ?
C71A H71D 0.9607 . ?
C71A H71E 0.9607 . ?
C71A H71F 0.9605 . ?
N6 C64A 1.355(12) . ?
N6 C65A 1.511(2) . ?
N6 C66A 1.499(2) . ?
N6 C64B 1.444(17) . ?
N6 C66B 1.491(17) . ?
N6 C65B 1.440(17) . ?
C64A H64A 0.9300 . ?
C65A H65A 0.9600 . ?
C65A H65B 0.9600 . ?
C65A H65C 0.9600 . ?
C66A H66A 0.9600 . ?
C66A H66B 0.9600 . ?
C66A H66C 0.9600 . ?
C30A O3A 1.192(13) . ?
C30A O4A 1.304(19) . ?
O4A H4A 0.8200 . ?
O31A C75 1.261(14) . ?
N9 C73 1.498(2) . ?
N9 C74 1.499(14) . ?
N9 C75 1.316(11) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C64B H64B 0.9300 . ?
C66B H66D 0.9601 . ?
C66B H66E 0.9599 . ?
C66B H66F 0.9600 . ?
C65B H65D 0.9600 . ?
C65B H65E 0.9600 . ?
C65B H65F 0.9600 . ?
O31B C75 1.231(2) . ?
O10A C1A 1.26(2) . ?
C1A O9A 1.23(2) . ?
O9A H9A 0.8200 . ?
C75 H75 0.9301 . ?
C75 H75A 0.930(2) . ?
C75 H75A 0.930(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
O12 La2 C3 23.77(11) 1_556 1_556 ?
O15 La2 O12 70.79(11) . 1_556 ?
O15 La2 O13 74.17(12) . 2_666 ?
O15 La2 O28 128.73(12) . 1_665 ?
O15 La2 O14 124.47(12) . 2_666 ?
O15 La2 O1 74.22(13) . . ?
O15 La2 O26 81.37(14) . . ?
O15 La2 O11 82.72(15) . 1_556 ?
O15 La2 O27 146.80(16) . . ?
O15 La2 C3 77.47(13) . 1_556 ?
O15 La2 C35 98.84(13) . 2_666 ?
O13 La2 O12 142.23(11) 2_666 1_556 ?
O13 La2 C3 150.16(13) 2_666 1_556 ?
O13 La2 C35 25.92(13) 2_666 2_666 ?
O28 La2 O12 66.78(13) 1_665 1_556 ?
O28 La2 O13 130.93(15) 1_665 2_666 ?
O28 La2 O14 95.40(13) 1_665 2_666 ?
O28 La2 O1 70.46(14) 1_665 . ?
O28 La2 O26 143.26(15) 1_665 . ?
O28 La2 O11 88.41(16) 1_665 1_556 ?
O28 La2 O27 70.97(16) 1_665 . ?
O28 La2 C3 75.27(14) 1_665 1_556 ?
O28 La2 C35 118.62(15) 1_665 2_666 ?
O14 La2 O12 162.18(11) 2_666 1_556 ?
O14 La2 O13 50.44(12) 2_666 2_666 ?
O14 La2 C3 154.92(14) 2_666 1_556 ?
O14 La2 C35 25.90(13) 2_666 2_666 ?
O1 La2 O12 78.65(11) . 1_556 ?
O1 La2 O13 78.70(12) . 2_666 ?
O1 La2 O14 95.98(14) . 2_666 ?
O1 La2 O26 145.72(15) . . ?
O1 La2 O11 125.22(12) . 1_556 ?
O1 La2 O27 137.50(16) . . ?
O1 La2 C3 102.42(12) . 1_556 ?
O1 La2 C35 92.86(14) . 2_666 ?
O26 La2 O12 115.65(12) . 1_556 ?
O26 La2 O13 71.63(14) . 2_666 ?
O26 La2 O14 78.26(14) . 2_666 ?
O26 La2 O27 72.83(18) . . ?
O26 La2 C3 95.22(13) . 1_556 ?
O26 La2 C35 67.25(15) . 2_666 ?
O11 La2 O12 46.74(10) 1_556 1_556 ?
O11 La2 O13 140.58(14) 1_556 2_666 ?
O11 La2 O14 137.01(14) 1_556 2_666 ?
O11 La2 O26 73.67(14) 1_556 . ?
O11 La2 O27 70.37(18) 1_556 . ?
O11 La2 C3 23.10(12) 1_556 1_556 ?
O11 La2 C35 140.09(13) 1_556 2_666 ?
O27 La2 O12 101.79(16) . 1_556 ?
O27 La2 O13 115.31(16) . 2_666 ?
O27 La2 O14 70.60(17) . 2_666 ?
O27 La2 C3 84.33(17) . 1_556 ?
O27 La2 C35 90.23(17) . 2_666 ?
C35 La2 O12 167.97(13) 2_666 1_556 ?
C35 La2 C3 162.47(14) 2_666 1_556 ?
O24 La1 O12 87.73(12) . 2_566 ?
O24 La1 O29 85.76(12) . 2_457 ?
O24 La1 O16 137.41(12) . 2_567 ?
O24 La1 O22 69.22(12) . . ?
O24 La1 O2 141.02(13) . 2_567 ?
O24 La1 O21 71.38(14) . . ?
O24 La1 O23 90.68(17) . . ?
O12 La1 O29 71.93(12) 2_566 2_457 ?
O12 La1 O16 82.36(12) 2_566 2_567 ?
O12 La1 O22 73.16(14) 2_566 . ?
O12 La1 O2 120.73(12) 2_566 2_567 ?
O12 La1 O21 142.82(16) 2_566 . ?
O12 La1 O23 144.11(16) 2_566 . ?
O29 La1 O22 137.43(14) 2_457 . ?
O29 La1 O2 79.64(15) 2_457 2_567 ?
O29 La1 O21 76.04(16) 2_457 . ?
O29 La1 O23 143.70(16) 2_457 . ?
O16 La1 O29 128.89(12) 2_567 2_457 ?
O16 La1 O22 68.25(13) 2_567 . ?
O16 La1 O2 76.84(16) 2_567 2_567 ?
O16 La1 O21 133.61(16) 2_567 . ?
O16 La1 O23 74.80(16) 2_567 . ?
O2 La1 O22 140.44(16) 2_567 . ?
O2 La1 O21 70.08(15) 2_567 . ?
O21 La1 O22 123.34(16) . . ?
O23 La1 O22 72.80(18) . . ?
O23 La1 O2 80.75(18) . 2_567 ?
O23 La1 O21 68.63(19) . . ?
C59 O24 La1 132.2(3) . . ?
La1 O12 La2 104.74(11) 2_566 1_554 ?
C3 O12 La2 86.4(3) . 1_554 ?
C3 O12 La1 167.4(3) . 2_566 ?
C60 O29 La1 139.1(3) . 2_457 ?
C31 O15 La2 138.7(3) . . ?
C35 O13 La2 89.4(3) . 2_666 ?
C60 O28 La2 143.0(3) . 1_445 ?
C31 O16 La1 137.2(3) . 2_567 ?
C35 O14 La2 91.5(3) . 2_666 ?
La1 O22 H22A 112.2 . . ?
La1 O22 H22B 111.9 . . ?
H22A O22 H22B 101.8 . . ?
C29 O1 La2 176.5(4) . . ?
C40 N3 C37 116.6(4) . . ?
C39 N3 C37 117.7(4) . . ?
C39 N3 C40 125.6(4) . . ?
C52 N4 C53 117.0(4) . . ?
C52 N4 C51 124.8(4) . . ?
C51 N4 C53 118.2(4) . . ?
C67 O26 La2 135.9(5) . . ?
C29 O2 La1 108.8(3) . 2_567 ?
C3 O11 La2 103.8(3) . 1_554 ?
C9 N1 C6 117.7(4) . . ?
C9 N1 C13 125.8(4) . . ?
C13 N1 C6 116.6(4) . . ?
C30B O4B H4B 109.5 . . ?
C32 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C32 120.2(4) . . ?
C22 N2 C23 115.9(5) . . ?
C22 N2 C21 125.0(4) . . ?
C21 N2 C23 118.4(4) . . ?
C61 O21 La1 142.4(5) . . ?
C70B O27 La2 131.7(12) . . ?
C70A O27 La2 160.3(14) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C34 C33 C32 120.5(4) . . ?
C56 C57 C60 121.1(4) . . ?
C58 C57 C56 119.1(4) . . ?
C58 C57 C60 119.8(4) . . ?
C48 C47 C42 119.3(4) . . ?
C46 C47 C42 119.1(4) . . ?
C46 C47 C48 121.6(4) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 C57 120.6(4) . . ?
C55 C56 H56 119.7 . . ?
C38 C32 C33 118.7(4) . . ?
C38 C32 C31 120.9(4) . . ?
C33 C32 C31 120.4(4) . . ?
C43 C42 C47 119.2(4) . . ?
C43 C42 C41 121.6(4) . . ?
C41 C42 C47 119.2(4) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C4 119.4(5) . . ?
C58 C53 N4 119.8(4) . . ?
C58 C53 C54 120.8(4) . . ?
C54 C53 N4 119.4(4) . . ?
O29 C60 C57 118.2(4) . . ?
O28 C60 O29 126.0(4) . . ?
O28 C60 C57 115.9(4) . . ?
C47 C48 C51 120.0(4) . . ?
C49 C48 C47 120.0(4) . . ?
C49 C48 C51 120.0(4) . . ?
C11 C17 C18 119.6(5) . . ?
C11 C17 C16 119.0(4) . . ?
C16 C17 C18 121.4(4) . . ?
C57 C58 H58 120.0 . . ?
C53 C58 C57 120.1(4) . . ?
C53 C58 H58 120.0 . . ?
C17 C11 C12 119.3(5) . . ?
C10 C11 C17 119.0(4) . . ?
C10 C11 C12 121.7(4) . . ?
C5 C4 C3 120.1(4) . . ?
C2 C4 C5 119.4(5) . . ?
C2 C4 C3 120.5(4) . . ?
O15 C31 O16 125.1(5) . . ?
O15 C31 C32 117.6(4) . . ?
O16 C31 C32 117.3(4) . . ?
C38 C37 N3 118.8(4) . . ?
C38 C37 C36 120.9(4) . . ?
C36 C37 N3 120.3(4) . . ?
C33 C34 C36 120.5(4) . . ?
C33 C34 C35 119.6(4) . . ?
C36 C34 C35 119.8(4) . . ?
C56 C55 C59 120.5(4) . . ?
C56 C55 C54 120.1(4) . . ?
C54 C55 C59 119.4(4) . . ?
C42 C43 C39 119.8(4) . . ?
C44 C43 C42 120.4(4) . . ?
C44 C43 C39 119.7(4) . . ?
N4 C52 C46 117.2(4) . . ?
O19 C52 N4 120.2(4) . . ?
O19 C52 C46 122.6(4) . . ?
O18 C40 N3 120.0(4) . . ?
O18 C40 C41 123.0(5) . . ?
N3 C40 C41 116.9(4) . . ?
C42 C41 C40 119.5(4) . . ?
C50 C41 C42 120.3(4) . . ?
C50 C41 C40 120.1(4) . . ?
C11 C10 C9 119.5(5) . . ?
C20 C10 C11 120.6(5) . . ?
C20 C10 C9 119.8(5) . . ?
C64A O23 La1 152.0(11) . . ?
C64B O23 La1 120.9(14) . . ?
C27 C28 H28 120.3 . . ?
C23 C28 H28 120.3 . . ?
C23 C28 C27 119.4(5) . . ?
C47 C46 C52 119.9(4) . . ?
C45 C46 C47 120.8(4) . . ?
C45 C46 C52 119.3(4) . . ?
C5 C6 N1 119.3(5) . . ?
C7 C6 N1 119.3(5) . . ?
C7 C6 C5 121.4(5) . . ?
C17 C18 C21 119.2(5) . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 C21 120.2(5) . . ?
C1B O10B H10B 109.5 . . ?
C17 C16 C22 120.1(5) . . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 C22 119.4(5) . . ?
C28 C27 C29 120.5(4) . . ?
C26 C27 C28 120.0(5) . . ?
C26 C27 C29 119.5(5) . . ?
O24 C59 O25 125.0(4) . . ?
O24 C59 C55 117.7(4) . . ?
O25 C59 C55 117.2(4) . . ?
C77 N10 C78 116.1(6) . . ?
C76 N10 C77 122.4(7) . . ?
C76 N10 C78 121.4(7) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 C53 119.3(4) . . ?
C55 C54 H54 120.3 . . ?
C61 N5 C62 121.2(8) . . ?
C61 N5 C63 118.8(7) . . ?
C62 N5 C63 119.9(8) . . ?
C37 C36 C34 119.1(4) . . ?
C37 C36 H36 120.5 . . ?
C34 C36 H36 120.5 . . ?
O7 C9 N1 120.0(5) . . ?
O7 C9 C10 123.2(5) . . ?
N1 C9 C10 116.8(5) . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C14 120.2(5) . . ?
C14 C15 H15 119.9 . . ?
C46 C45 H45 120.1 . . ?
C46 C45 C44 119.7(5) . . ?
C44 C45 H45 120.1 . . ?
O6 C22 N2 121.0(5) . . ?
O6 C22 C16 122.4(5) . . ?
N2 C22 C16 116.6(5) . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.9(5) . . ?
C20 C19 H19 120.0 . . ?
N3 C39 C43 116.3(4) . . ?
O17 C39 N3 121.2(5) . . ?
O17 C39 C43 122.4(5) . . ?
C4 C2 H2 119.7 . . ?
C8 C2 C4 120.7(5) . . ?
C8 C2 H2 119.7 . . ?
C28 C23 N2 119.1(4) . . ?
C28 C23 C24 120.8(5) . . ?
C24 C23 N2 119.8(5) . . ?
O12 C3 La2 69.9(3) . 1_554 ?
O12 C3 O11 122.4(4) . . ?
O12 C3 C4 119.8(4) . . ?
O11 C3 La2 53.1(3) . 1_554 ?
O11 C3 C4 117.7(4) . . ?
C4 C3 La2 166.4(4) . 1_554 ?
C11 C12 C13 119.7(5) . . ?
C14 C12 C11 120.6(4) . . ?
C14 C12 C13 119.6(5) . . ?
C67 N7 C68 118.6(9) . . ?
C67 N7 C69 122.1(8) . . ?
C69 N7 C68 119.1(8) . . ?
C10 C20 C19 120.2(5) . . ?
C10 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
N4 C51 C48 116.3(4) . . ?
O20 C51 N4 120.9(5) . . ?
O20 C51 C48 122.9(5) . . ?
O13 C35 La2 64.7(3) . 2_666 ?
O13 C35 C34 118.5(4) . . ?
O14 C35 La2 62.6(3) . 2_666 ?
O14 C35 O13 121.8(4) . . ?
O14 C35 C34 119.6(4) . . ?
C34 C35 La2 152.4(3) . 2_666 ?
C41 C50 H50 120.0 . . ?
C41 C50 C49 120.0(5) . . ?
C49 C50 H50 120.0 . . ?
C43 C44 C45 120.6(5) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
O5 C21 N2 120.4(5) . . ?
O5 C21 C18 122.8(5) . . ?
N2 C21 C18 116.7(4) . . ?
C15 C14 H14 119.8 . . ?
C12 C14 C15 120.4(5) . . ?
C12 C14 H14 119.8 . . ?
C2 C8 C7 119.8(5) . . ?
C2 C8 C1B 123.6(7) . . ?
C2 C8 C1A 118.7(8) . . ?
C7 C8 C1B 116.0(7) . . ?
C7 C8 C1A 120.8(8) . . ?
C48 C49 C50 121.1(5) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C26 C25 C24 119.8(5) . . ?
C26 C25 C30B 118.6(8) . . ?
C26 C25 C30A 118.7(8) . . ?
C24 C25 C30B 120.2(8) . . ?
C24 C25 C30A 121.3(8) . . ?
C6 C7 C8 119.2(5) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C27 C26 H26 119.7 . . ?
C25 C26 C27 120.6(5) . . ?
C25 C26 H26 119.7 . . ?
O8 C13 N1 120.3(5) . . ?
O8 C13 C12 123.3(5) . . ?
N1 C13 C12 116.4(4) . . ?
O1 C29 C27 119.4(4) . . ?
O2 C29 O1 122.9(5) . . ?
O2 C29 C27 117.7(4) . . ?
C23 C24 C25 119.3(5) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
O26 C67 N7 121.8(8) . . ?
O26 C67 H67 119.1 . . ?
N7 C67 H67 119.1 . . ?
O10B C1B O9B 126.3(12) . . ?
O10B C1B C8 119.7(11) . . ?
O9B C1B C8 114.0(10) . . ?
O21 C61 N5 125.9(8) . . ?
O21 C61 H61 117.0 . . ?
N5 C61 H61 117.0 . . ?
O4B C30B C25 118.1(19) . . ?
O3B C30B O4B 120(2) . . ?
O3B C30B C25 121.6(17) . . ?
N10 C77 H77A 109.5 . . ?
N10 C77 H77B 109.5 . . ?
N10 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O3 C76 N10 125.6(7) . . ?
O3 C76 H76 117.2 . . ?
N10 C76 H76 117.2 . . ?
N5 C62 H62A 109.5 . . ?
N5 C62 H62B 109.5 . . ?
N5 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N10 C78 H78A 109.5 . . ?
N10 C78 H78B 109.5 . . ?
N10 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C70B N8 C71B 114.4(19) . . ?
C70A N8 C72A 116(2) . . ?
C72B N8 C70B 115.9(19) . . ?
C72B N8 C71B 128(2) . . ?
C71A N8 C70A 121(2) . . ?
C71A N8 C72A 123(2) . . ?
N7 C68 H68A 109.5 . . ?
N7 C68 H68B 109.5 . . ?
N7 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N5 C63 H63A 109.5 . . ?
N5 C63 H63B 109.5 . . ?
N5 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N7 C69 H69A 109.5 . . ?
N7 C69 H69B 109.5 . . ?
N7 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O27 C70B N8 124(2) . . ?
O27 C70B H70B 118.2 . . ?
N8 C70B H70B 118.2 . . ?
O27 C70A N8 125(2) . . ?
O27 C70A H70A 117.6 . . ?
N8 C70A H70A 117.6 . . ?
N8 C71B H71A 109.5 . . ?
N8 C71B H71B 109.5 . . ?
N8 C71B H71C 109.5 . . ?
H71A C71B H71B 109.5 . . ?
H71A C71B H71C 109.5 . . ?
H71B C71B H71C 109.5 . . ?
N8 C72B H72A 109.5 . . ?
N8 C72B H72B 109.5 . . ?
N8 C72B H72C 109.5 . . ?
H72A C72B H72B 109.5 . . ?
H72A C72B H72C 109.5 . . ?
H72B C72B H72C 109.5 . . ?
N8 C72A H72D 110.7 . . ?
N8 C72A H72E 107.8 . . ?
N8 C72A H72F 109.8 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.4 . . ?
N8 C71A H71D 104.9 . . ?
N8 C71A H71E 109.8 . . ?
N8 C71A H71F 113.7 . . ?
H71D C71A H71E 109.4 . . ?
H71D C71A H71F 109.4 . . ?
H71E C71A H71F 109.5 . . ?
C64A N6 C65A 121.3(8) . . ?
C64A N6 C66A 120.2(15) . . ?
C66A N6 C65A 117.7(16) . . ?
C64B N6 C66B 116.4(15) . . ?
C65B N6 C64B 124.4(16) . . ?
C65B N6 C66B 119.2(16) . . ?
O23 C64A N6 120.8(15) . . ?
O23 C64A H64A 119.6 . . ?
N6 C64A H64A 119.6 . . ?
N6 C65A H65A 109.5 . . ?
N6 C65A H65B 109.5 . . ?
N6 C65A H65C 109.5 . . ?
H65A C65A H65B 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
N6 C66A H66A 109.5 . . ?
N6 C66A H66B 109.5 . . ?
N6 C66A H66C 109.5 . . ?
H66A C66A H66B 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
O3A C30A C25 121.6(17) . . ?
O3A C30A O4A 127(2) . . ?
O4A C30A C25 112(2) . . ?
C30A O4A H4A 109.5 . . ?
C73 N9 C74 116.9(8) . . ?
C75 N9 C73 127.4(9) . . ?
C75 N9 C74 115.5(8) . . ?
N9 C73 H73A 109.5 . . ?
N9 C73 H73B 109.5 . . ?
N9 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N9 C74 H74A 109.5 . . ?
N9 C74 H74B 109.5 . . ?
N9 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O23 C64B N6 114.3(15) . . ?
O23 C64B H64B 122.8 . . ?
N6 C64B H64B 122.8 . . ?
N6 C66B H66D 108.9 . . ?
N6 C66B H66E 110.1 . . ?
N6 C66B H66F 109.5 . . ?
H66D C66B H66E 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
N6 C65B H65D 109.5 . . ?
N6 C65B H65E 109.5 . . ?
N6 C65B H65F 109.5 . . ?
H65D C65B H65E 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
O10A C1A C8 118.8(14) . . ?
O9A C1A C8 120.5(14) . . ?
O9A C1A O10A 120.7(15) . . ?
C1A O9A H9A 109.5 . . ?
O31A C75 N9 118.9(10) . . ?
O31A C75 H75 120.2 . . ?
N9 C75 H75 120.9 . . ?
N9 C75 H75A 127(2) . . ?
O31B C75 N9 120.4(13) . . ?
O31B C75 H75A 112.4(18) . . ?
H75A C75 N9 127(2) . . ?
H75A C75 O31B 112.4(18) . . ?
H75A C75 H75A 0(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La2 O12 C3 O11 -8.0(5) 1_554 . . . ?
La2 O12 C3 C4 169.4(4) 1_554 . . . ?
La2 O15 C31 O16 -42.9(8) . . . . ?
La2 O15 C31 C32 138.5(4) . . . . ?
La2 O13 C35 O14 26.9(5) 2_666 . . . ?
La2 O13 C35 C34 -149.1(4) 2_666 . . . ?
La2 O28 C60 O29 13.4(11) 1_445 . . . ?
La2 O28 C60 C57 -168.6(4) 1_445 . . . ?
La2 O14 C35 O13 -27.4(5) 2_666 . . . ?
La2 O14 C35 C34 148.5(4) 2_666 . . . ?
La2 O26 C67 N7 146.4(5) . . . . ?
La2 O11 C3 O12 9.4(6) 1_554 . . . ?
La2 O11 C3 C4 -168.1(4) 1_554 . . . ?
La2 O27 C70B N8 161.0(11) . . . . ?
La2 O27 C70A N8 -138(3) . . . . ?
La1 O24 C59 O25 -61.1(7) . . . . ?
La1 O24 C59 C55 120.0(4) . . . . ?
La1 O12 C3 La2 152.5(16) 2_566 . . 1_554 ?
La1 O12 C3 O11 144.5(13) 2_566 . . . ?
La1 O12 C3 C4 -38.1(18) 2_566 . . . ?
La1 O29 C60 O28 0.3(10) 2_457 . . . ?
La1 O29 C60 C57 -177.6(3) 2_457 . . . ?
La1 O16 C31 O15 7.5(8) 2_567 . . . ?
La1 O16 C31 C32 -174.0(3) 2_567 . . . ?
La1 O2 C29 O1 3.9(7) 2_567 . . . ?
La1 O2 C29 C27 -176.4(4) 2_567 . . . ?
La1 O21 C61 N5 150.0(6) . . . . ?
La1 O23 C64A N6 119.6(19) . . . . ?
La1 O23 C64B N6 -155(2) . . . . ?
O18 C40 C41 C42 175.2(5) . . . . ?
O18 C40 C41 C50 -1.9(9) . . . . ?
N3 C37 C36 C34 -178.3(4) . . . . ?
N3 C40 C41 C42 -2.5(7) . . . . ?
N3 C40 C41 C50 -179.6(5) . . . . ?
N4 C53 C58 C57 178.1(4) . . . . ?
N4 C53 C54 C55 -177.8(4) . . . . ?
N4 C52 C46 C47 5.2(7) . . . . ?
N4 C52 C46 C45 -175.9(5) . . . . ?
O19 C52 C46 C47 -175.7(5) . . . . ?
O19 C52 C46 C45 3.2(9) . . . . ?
N1 C6 C7 C8 178.9(5) . . . . ?
C38 C32 C31 O15 160.9(5) . . . . ?
C38 C32 C31 O16 -17.8(7) . . . . ?
C38 C37 C36 C34 1.8(7) . . . . ?
N2 C23 C24 C25 176.3(6) . . . . ?
C33 C32 C31 O15 -17.7(7) . . . . ?
C33 C32 C31 O16 163.6(4) . . . . ?
C33 C34 C36 C37 -1.1(7) . . . . ?
C33 C34 C35 La2 -95.2(8) . . . 2_666 ?
C33 C34 C35 O13 -5.9(7) . . . . ?
C33 C34 C35 O14 178.0(5) . . . . ?
C57 C56 C55 C59 177.9(4) . . . . ?
C57 C56 C55 C54 -1.8(7) . . . . ?
C47 C42 C43 C39 177.9(5) . . . . ?
C47 C42 C43 C44 0.2(8) . . . . ?
C47 C42 C41 C40 -175.8(5) . . . . ?
C47 C42 C41 C50 1.3(8) . . . . ?
C47 C48 C51 N4 3.8(8) . . . . ?
C47 C48 C51 O20 -175.9(6) . . . . ?
C47 C48 C49 C50 2.0(9) . . . . ?
C47 C46 C45 C44 -1.0(9) . . . . ?
C56 C57 C60 O29 2.4(7) . . . . ?
C56 C57 C60 O28 -175.7(5) . . . . ?
C56 C57 C58 C53 -0.5(7) . . . . ?
C56 C55 C59 O24 30.6(7) . . . . ?
C56 C55 C59 O25 -148.4(5) . . . . ?
C56 C55 C54 C53 -0.1(7) . . . . ?
C32 C38 C37 N3 178.3(4) . . . . ?
C32 C38 C37 C36 -1.9(7) . . . . ?
C32 C33 C34 C36 0.5(7) . . . . ?
C32 C33 C34 C35 177.5(4) . . . . ?
C42 C47 C48 C51 175.7(5) . . . . ?
C42 C47 C48 C49 -3.5(8) . . . . ?
C42 C47 C46 C52 179.7(5) . . . . ?
C42 C47 C46 C45 0.8(8) . . . . ?
C42 C43 C39 N3 -1.6(8) . . . . ?
C42 C43 C39 O17 -179.0(6) . . . . ?
C42 C43 C44 C45 -0.3(9) . . . . ?
C42 C41 C50 C49 -2.9(9) . . . . ?
C5 C4 C2 C8 1.3(8) . . . . ?
C5 C4 C3 La2 141.9(12) . . . 1_554 ?
C5 C4 C3 O12 9.0(8) . . . . ?
C5 C4 C3 O11 -173.5(5) . . . . ?
C5 C6 C7 C8 -0.9(9) . . . . ?
C53 N4 C52 O19 -2.0(8) . . . . ?
C53 N4 C52 C46 177.1(4) . . . . ?
C53 N4 C51 O20 -1.7(9) . . . . ?
C53 N4 C51 C48 178.5(5) . . . . ?
C60 C57 C56 C55 -178.6(5) . . . . ?
C60 C57 C58 C53 -179.8(5) . . . . ?
C48 C47 C42 C43 -178.8(5) . . . . ?
C48 C47 C42 C41 1.9(7) . . . . ?
C48 C47 C46 C52 -1.9(7) . . . . ?
C48 C47 C46 C45 179.2(5) . . . . ?
C17 C11 C10 C9 176.9(4) . . . . ?
C17 C11 C10 C20 -2.5(7) . . . . ?
C17 C11 C12 C14 2.5(7) . . . . ?
C17 C11 C12 C13 -175.5(5) . . . . ?
C17 C18 C19 C20 -0.8(8) . . . . ?
C17 C18 C21 O5 -173.9(5) . . . . ?
C17 C18 C21 N2 6.6(7) . . . . ?
C17 C16 C15 C14 1.9(8) . . . . ?
C17 C16 C22 O6 175.1(5) . . . . ?
C17 C16 C22 N2 -4.2(7) . . . . ?
C58 C57 C56 C55 2.1(7) . . . . ?
C58 C57 C60 O29 -178.3(5) . . . . ?
C58 C57 C60 O28 3.5(7) . . . . ?
C58 C53 C54 C55 1.7(8) . . . . ?
C11 C17 C18 C19 -0.5(7) . . . . ?
C11 C17 C18 C21 177.4(4) . . . . ?
C11 C17 C16 C15 -0.5(7) . . . . ?
C11 C17 C16 C22 -178.6(4) . . . . ?
C11 C10 C9 O7 -178.6(5) . . . . ?
C11 C10 C9 N1 -0.6(7) . . . . ?
C11 C10 C20 C19 1.2(8) . . . . ?
C11 C12 C14 C15 -1.2(8) . . . . ?
C11 C12 C13 O8 175.5(6) . . . . ?
C11 C12 C13 N1 -2.2(7) . . . . ?
C4 C5 C6 N1 -178.9(5) . . . . ?
C4 C5 C6 C7 0.9(8) . . . . ?
C4 C2 C8 C7 -1.3(9) . . . . ?
C4 C2 C8 C1B 169.8(10) . . . . ?
C4 C2 C8 C1A -172.6(11) . . . . ?
C37 N3 C40 O18 -1.9(7) . . . . ?
C37 N3 C40 C41 175.9(4) . . . . ?
C37 N3 C39 O17 3.5(8) . . . . ?
C37 N3 C39 C43 -173.9(5) . . . . ?
C37 C38 C32 C33 1.2(7) . . . . ?
C37 C38 C32 C31 -177.5(4) . . . . ?
C34 C33 C32 C38 -0.5(7) . . . . ?
C34 C33 C32 C31 178.2(4) . . . . ?
C43 C42 C41 C40 4.9(7) . . . . ?
C43 C42 C41 C50 -178.0(5) . . . . ?
C52 N4 C53 C58 118.1(5) . . . . ?
C52 N4 C53 C54 -62.4(6) . . . . ?
C52 N4 C51 O20 179.4(6) . . . . ?
C52 N4 C51 C48 -0.3(8) . . . . ?
C52 C46 C45 C44 -179.9(5) . . . . ?
C40 N3 C37 C38 -95.0(6) . . . . ?
C40 N3 C37 C36 85.1(6) . . . . ?
C40 N3 C39 O17 -178.4(6) . . . . ?
C40 N3 C39 C43 4.1(8) . . . . ?
C40 C41 C50 C49 174.2(6) . . . . ?
C41 C42 C43 C39 -2.8(8) . . . . ?
C41 C42 C43 C44 179.4(5) . . . . ?
C41 C50 C49 C48 1.2(10) . . . . ?
C10 C11 C12 C14 -179.5(5) . . . . ?
C10 C11 C12 C13 2.4(7) . . . . ?
C28 C27 C26 C25 1.4(9) . . . . ?
C28 C27 C29 O1 1.0(8) . . . . ?
C28 C27 C29 O2 -178.7(6) . . . . ?
C28 C23 C24 C25 2.0(9) . . . . ?
C46 C47 C42 C43 -0.4(7) . . . . ?
C46 C47 C42 C41 -179.7(5) . . . . ?
C46 C47 C48 C51 -2.7(8) . . . . ?
C46 C47 C48 C49 178.1(5) . . . . ?
C46 C45 C44 C43 0.7(9) . . . . ?
C6 N1 C9 O7 -1.3(8) . . . . ?
C6 N1 C9 C10 -179.4(4) . . . . ?
C6 N1 C13 O8 3.0(8) . . . . ?
C6 N1 C13 C12 -179.2(4) . . . . ?
C6 C5 C4 C2 -1.1(8) . . . . ?
C6 C5 C4 C3 177.9(5) . . . . ?
C18 C17 C11 C10 2.1(7) . . . . ?
C18 C17 C11 C12 -179.9(4) . . . . ?
C18 C17 C16 C15 177.7(5) . . . . ?
C18 C17 C16 C22 -0.4(7) . . . . ?
C18 C19 C20 C10 0.5(8) . . . . ?
C16 C17 C11 C10 -179.7(4) . . . . ?
C16 C17 C11 C12 -1.7(7) . . . . ?
C16 C17 C18 C19 -178.7(5) . . . . ?
C16 C17 C18 C21 -0.8(7) . . . . ?
C16 C15 C14 C12 -1.0(8) . . . . ?
C27 C28 C23 N2 -175.2(5) . . . . ?
C27 C28 C23 C24 -0.9(9) . . . . ?
C59 C55 C54 C53 -179.8(4) . . . . ?
C54 C53 C58 C57 -1.4(8) . . . . ?
C54 C55 C59 O24 -149.7(5) . . . . ?
C54 C55 C59 O25 31.3(7) . . . . ?
C36 C34 C35 La2 81.8(8) . . . 2_666 ?
C36 C34 C35 O13 171.1(5) . . . . ?
C36 C34 C35 O14 -5.0(7) . . . . ?
C9 N1 C6 C5 -83.4(6) . . . . ?
C9 N1 C6 C7 96.8(6) . . . . ?
C9 N1 C13 O8 -177.1(6) . . . . ?
C9 N1 C13 C12 0.7(8) . . . . ?
C9 C10 C20 C19 -178.2(5) . . . . ?
C15 C16 C22 O6 -3.0(8) . . . . ?
C15 C16 C22 N2 177.7(5) . . . . ?
C22 N2 C23 C28 76.0(7) . . . . ?
C22 N2 C23 C24 -98.4(6) . . . . ?
C22 N2 C21 O5 168.3(5) . . . . ?
C22 N2 C21 C18 -12.2(7) . . . . ?
C22 C16 C15 C14 180.0(5) . . . . ?
C19 C18 C21 O5 4.0(8) . . . . ?
C19 C18 C21 N2 -175.5(5) . . . . ?
C39 N3 C37 C38 83.1(6) . . . . ?
C39 N3 C37 C36 -96.7(6) . . . . ?
C39 N3 C40 O18 -179.9(5) . . . . ?
C39 N3 C40 C41 -2.1(8) . . . . ?
C39 C43 C44 C45 -178.0(6) . . . . ?
C2 C4 C3 La2 -39.0(16) . . . 1_554 ?
C2 C4 C3 O12 -172.0(5) . . . . ?
C2 C4 C3 O11 5.6(8) . . . . ?
C2 C8 C7 C6 1.1(9) . . . . ?
C2 C8 C1B O10B -175.0(11) . . . . ?
C2 C8 C1B O9B 2.8(16) . . . . ?
C2 C8 C1A O10A 175.8(12) . . . . ?
C2 C8 C1A O9A -4(2) . . . . ?
C23 N2 C22 O6 1.7(7) . . . . ?
C23 N2 C22 C16 -179.0(4) . . . . ?
C23 N2 C21 O5 -1.6(8) . . . . ?
C23 N2 C21 C18 178.0(4) . . . . ?
C23 C28 C27 C26 -0.8(9) . . . . ?
C23 C28 C27 C29 176.6(5) . . . . ?
C3 C4 C2 C8 -177.7(5) . . . . ?
C12 C11 C10 C9 -1.0(7) . . . . ?
C12 C11 C10 C20 179.6(5) . . . . ?
C20 C10 C9 O7 0.8(8) . . . . ?
C20 C10 C9 N1 178.9(5) . . . . ?
C51 N4 C53 C58 -60.8(7) . . . . ?
C51 N4 C53 C54 118.7(5) . . . . ?
C51 N4 C52 O19 176.8(6) . . . . ?
C51 N4 C52 C46 -4.1(8) . . . . ?
C51 C48 C49 C50 -177.2(6) . . . . ?
C35 C34 C36 C37 -178.1(4) . . . . ?
C44 C43 C39 N3 176.2(5) . . . . ?
C44 C43 C39 O17 -1.2(9) . . . . ?
C21 N2 C22 O6 -168.4(5) . . . . ?
C21 N2 C22 C16 11.0(7) . . . . ?
C21 N2 C23 C28 -113.3(6) . . . . ?
C21 N2 C23 C24 72.4(7) . . . . ?
C21 C18 C19 C20 -178.6(5) . . . . ?
C14 C12 C13 O8 -2.6(8) . . . . ?
C14 C12 C13 N1 179.7(5) . . . . ?
C49 C48 C51 N4 -177.0(5) . . . . ?
C49 C48 C51 O20 3.3(10) . . . . ?
C7 C8 C1B O10B -3.5(17) . . . . ?
C7 C8 C1B O9B 174.3(10) . . . . ?
C7 C8 C1A O10A 5(2) . . . . ?
C7 C8 C1A O9A -175.6(14) . . . . ?
C26 C27 C29 O1 178.4(5) . . . . ?
C26 C27 C29 O2 -1.3(9) . . . . ?
C26 C25 C24 C23 -1.4(10) . . . . ?
C26 C25 C30B O4B -177(2) . . . . ?
C26 C25 C30B O3B 6(3) . . . . ?
C26 C25 C30A O3A 9(3) . . . . ?
C26 C25 C30A O4A -174(2) . . . . ?
C13 N1 C6 C5 96.5(6) . . . . ?
C13 N1 C6 C7 -83.4(7) . . . . ?
C13 N1 C9 O7 178.8(5) . . . . ?
C13 N1 C9 C10 0.7(8) . . . . ?
C13 C12 C14 C15 176.9(5) . . . . ?
C29 C27 C26 C25 -176.0(6) . . . . ?
C24 C25 C26 C27 -0.3(10) . . . . ?
C24 C25 C30B O4B -10(3) . . . . ?
C24 C25 C30B O3B 172.6(18) . . . . ?
C24 C25 C30A O3A -166.2(16) . . . . ?
C24 C25 C30A O4A 10(3) . . . . ?
C1B C8 C7 C6 -170.7(9) . . . . ?
C30B C25 C26 C27 166.1(11) . . . . ?
C30B C25 C24 C23 -167.6(11) . . . . ?
C77 N10 C76 O3 -4.1(13) . . . . ?
C62 N5 C61 O21 177.6(8) . . . . ?
C78 N10 C76 O3 175.6(8) . . . . ?
C68 N7 C67 O26 -178.3(6) . . . . ?
C63 N5 C61 O21 -4.9(13) . . . . ?
C69 N7 C67 O26 -2.9(11) . . . . ?
C71B N8 C70B O27 -177(2) . . . . ?
C72B N8 C70B O27 16(3) . . . . ?
C72A N8 C70A O27 -171(2) . . . . ?
C71A N8 C70A O27 9(4) . . . . ?
C65A N6 C64A O23 -171.8(19) . . . . ?
C66A N6 C64A O23 -3(3) . . . . ?
C30A C25 C26 C27 -175.8(11) . . . . ?
C30A C25 C24 C23 174.0(11) . . . . ?
C73 N9 C75 O31A 5.3(14) . . . . ?
C73 N9 C75 O31B -148.5(15) . . . . ?
C73 N9 C75 H75A 31.5(15) . . . . ?
C74 N9 C75 O31A 179.5(10) . . . . ?
C74 N9 C75 O31B 25.7(16) . . . . ?
C74 N9 C75 H75A -154.3(16) . . . . ?
C66B N6 C64B O23 -126(4) . . . . ?
C65B N6 C64B O23 54(4) . . . . ?
C1A C8 C7 C6 172.2(11) . . . . ?

_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
;
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2184790'
loop_
_audit_author_name
_audit_author_address
'Zong-Wen Mo'
;Wuyi University
China
;
_audit_update_record             
;
2022-09-13 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;
_audit_creation_date             2022-09-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C47.25 H34.75 La2 N3.75 O26, 2.5[H2O], 0.5[C3H7NO]'
_chemical_formula_sum            'C48.75 H43.25 La2 N4.25 O29'
_chemical_formula_weight         1430.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.31370(10)
_cell_length_b                   13.1982(2)
_cell_length_c                   19.8651(2)
_cell_angle_alpha                89.5480(10)
_cell_angle_beta                 83.4300(10)
_cell_angle_gamma                74.6130(10)
_cell_volume                     2589.32(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20287
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      77.4250
_cell_measurement_theta_min      4.0770
_shelx_estimated_absorpt_T_max   0.498
_shelx_estimated_absorpt_T_min   0.412
_exptl_absorpt_coefficient_mu    13.483
_exptl_absorpt_correction_T_max  0.8
_exptl_absorpt_correction_T_min  0.44192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1423
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34300
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.684
_diffrn_reflns_theta_min         3.474
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00  24.00   0.50    0.47    --  -48.44  47.00  21.00  142
  2  ω   -120.00 -94.00   0.50    0.47    --  -48.44 -47.00-127.00   52
  3  ω     -2.00  25.00   0.50    0.47    --   48.44 -47.00-127.00   54
  4  ω     58.00 109.00   0.50    0.47    --   48.44  47.00  21.00  102
  5  ω   -163.00-121.00   0.50    1.89    --  -91.75 -47.00-127.00   84
  6  ω    -53.00 -28.00   0.50    1.89    --  -91.75  47.00  21.00   50
  7  ω    101.00 178.00   0.50    1.89    --  109.00  47.00  21.00  154
  8  ω    -71.00 -20.00   0.50    0.47    --  -48.44  77.00 -90.00  102
  9  ω   -119.00 -58.00   0.50    0.47    --  -48.44 -38.00 -90.00  122
 10  ω   -121.00 -73.00   0.50    0.47    --  -48.44-125.00-180.00   96
 11  ω    -22.00  21.00   0.50    0.47    --  -48.44  19.00 150.00   86
 12  ω     -8.00  23.00   0.50    0.47    --  -48.44  77.00 -90.00   62
 13  ω     41.00  74.00   0.50    0.47    --   48.44-125.00 -90.00   66
 14  ω   -102.00 -73.00   0.50    1.89    --  -91.75-125.00-150.00   58
 15  ω   -162.00-118.00   0.50    1.89    --  -91.75-125.00-150.00   88
 16  ω   -143.00 -70.00   0.50    1.89    --  -91.75 -77.00 -60.00  146
 17  ω    -61.00 -35.00   0.50    1.89    --  -91.75  57.00-150.00   52
 18  ω   -158.00-115.00   0.50    1.89    --  -91.75 -19.00 120.00   86
 19  ω    -66.00 -40.00   0.50    1.89    --  -91.75  57.00  90.00   52
 20  ω    -74.00 -22.00   0.50    1.89    --  -91.75 125.00  90.00  104
 21  ω    -65.00 -22.00   0.50    1.89    --  -91.75 125.00 150.00   86
 22  ω   -160.00 -86.00   0.50    1.89    --  -91.75 -99.00 -30.00  148
 23  ω     94.00 124.00   0.50    1.89    --  109.00  57.00-150.00   60
 24  ω     95.00 152.00   0.50    1.89    --  109.00 125.00 120.00  114
 25  ω     51.00 101.00   0.50    1.89    --  109.00 -99.00-180.00  100
 26  ω     82.00 112.00   0.50    1.89    --  109.00-125.00  30.00   60
 27  ω     40.00  65.00   0.50    1.89    --  109.00 -57.00 -90.00   50
 28  ω     36.00 101.00   0.50    1.89    --  109.00-125.00 -90.00  130
 29  ω     38.00  64.00   0.50    1.89    --  109.00 -99.00 -60.00   52
 30  ω     41.00 104.00   0.50    1.89    --  109.00-125.00 120.00  126
 31  ω     41.00 112.00   0.50    1.89    --  109.00-125.00 -60.00  142
 32  ω     37.00  63.00   0.50    1.89    --  109.00 -57.00-180.00   52
 33  ω     36.00 112.00   0.50    1.89    --  109.00-125.00-150.00  152
 34  ω     71.00 101.00   0.50    1.89    --  109.00-125.00 150.00   60
 35  ω     96.00 178.00   0.50    1.89    --  109.00  38.00 120.00  164
 36  ω     53.00 104.00   0.50    1.89    --  109.00 -99.00  30.00  102
 37  ω     40.00  65.00   0.50    1.89    --  109.00 -57.00-150.00   50
 38  ω    144.00 169.00   0.50    1.89    --  109.00  57.00-150.00   50
 39  ω     58.00 111.00   0.50    1.89    --  109.00-125.00-180.00  106
 40  ω     37.00  62.00   0.50    1.89    --  109.00 -57.00 -60.00   50
 41  ω     73.00 111.00   0.50    1.89    --  109.00-125.00 -30.00   76
 42  ω     41.00  66.00   0.50    1.89    --  109.00 -57.00   0.00   50
 43  ω     81.00 106.00   0.50    1.89    --  109.00 -99.00 -60.00   50
 44  ω     37.00  62.00   0.50    1.89    --  109.00 -57.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9213
_reflns_number_total             10456
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.881
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         10456
_refine_ls_number_restraints     3789
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      310.542
_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)+(0.0652P)²+2.2787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1098
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C47-N4
 1.3 with sigma of 0.02
 C46-N4
 1.3 with sigma of 0.02
 C46-O22
 1.2 with sigma of 0.02
 N4-C48
 1.3 with sigma of 0.02
 H26B-O27
 2 with sigma of 0.02
 O26A-H26B
 0.8 with sigma of 0.000002
 H27B-H26B
 1.4 with sigma of 0.02
 La2-H25A \\sim La2-H25B
 with sigma of 0.02
 La2-H24A \\sim La2-H24B
 with sigma of 0.02
 La1-H21A \\sim La1-H21B
 with sigma of 0.02
 La2-H27A \\sim La2-H27B
 with sigma of 0.02
3. Restrained planarity
 O14, N1, C21, O13, C22, C16, C17, C18, C19, C20, C11, C12, C13, C14, C15, C9A,
  N2, O11B, O12B
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
O22: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
1.7A
All non-hydrogen atoms have similar U: within 3.8A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 3.8A
Uanis(La1) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O1) \\sim
Ueq, Uanis(O20) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O21) \\sim Ueq,
Uanis(C1) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(O2) \\sim
Ueq, Uanis(C32) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq,
Uanis(C34) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C38) \\sim Ueq,
Uanis(N3) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(C9A)
\\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq,
Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(O12B) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(O11B) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(O6) \\sim Ueq,
Uanis(C44) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C43) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(N1)
\\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C28) \\sim Ueq,
Uanis(C24) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(O17) \\sim Ueq,
Uanis(O18) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(La2)
\\sim Ueq, Uanis(O26A) \\sim Ueq, Uanis(O25) \\sim Ueq, Uanis(O23) \\sim Ueq,
Uanis(O24) \\sim Ueq, Uanis(O22) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C46) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(O22)
\\sim Ueq, Uanis(La1) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq,
Uanis(O1) \\sim Ueq, Uanis(O20) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O21)
\\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(O2) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C33) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C8) \\sim Ueq,
Uanis(C5) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq,
Uanis(C9A) \\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(O12B) \\sim Ueq,
Uanis(C13) \\sim Ueq, Uanis(O11B) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(O6)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C41) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(O14) \\sim Ueq,
Uanis(N1) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C29) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(O17)
\\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(O15) \\sim Ueq,
Uanis(La2) \\sim Ueq, Uanis(O25) \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(O26A)
\\sim Ueq, Uanis(O24) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C47) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(O22) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C47) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C48) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 O22, La2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 La1, O1, O8, O19, O20, O7, O21, C1, C31, C2, O2, C32, C7, C3, C6, C37, C36,
 C33, C4, N2, C5, N3, C35, C34, C8, C9A, C10B, C39, C40, C38, O9, O10, C13,
 O12B, O11B, C11, C44, O6, C41, O5, O3, O4, C12, C14, C20, C43, C45, C42, C17,
 C15, C19, C18, C16, C21, C22, N1, O14, O13, C23, C28, C24, C27, C25, C29, C26,
 C30, O17, O18, La2, O16, O15, O25, O23, O24, O22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O26A, La1, O7, O8, O1, O20, O19, O21, C1, C31, C2, O2, C32, C3, C7, C33, C37,
 C4, C6, C34, C36, C8, C5, N2, C35, C38, N3, O9, O10, C9A, C10B, O3, O4, C39,
 C40, O12B, C13, O11B, C11, O6, C44, O5, C41, C12, C14, C20, C43, C45, C42, C17,
  C15, C19, C18, C16, C21, C22, O14, N1, O13, C23, C28, C24, C27, C25, C29, C26,
  C30, O17, O18, O16, O15, La2, O25, O23, O24, O22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 La1, O7, O8, O1, O20, O19, O21, C1, C31, C2, O2, C32, C3, C7, C33, C37, C4,
 C6, C34, C36, C8, C5, N2, C35, C38, N3, O9, O10, C9A, C10B, O3, O4, C39, C40,
 O12B, C13, O11B, C11, O6, C44, O5, C41, C12, C14, C20, C43, C45, C42, C17, C15,
  C19, C18, C16, C21, C22, O14, N1, O13, C23, C28, C24, C27, C25, C29, C26, C30,
  O17, O18, O16, O15, La2, O25, O23, O26A, O24, O22, C46, N4, C47
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C48, N4, C47, C46, O22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Fixed Sof: O12B(0.5) O11B(0.5) C10B(0.5) C9A(0.5) O22(0.75) O26A(0.5)
 H26A(0.5) H26B(0.5) N4(0.75) C47(0.75) H47A(0.75) H47B(0.75) H47C(0.75)
 C46(0.75) H46(0.75) O26B(0.5) H26C(0.5) H26D(0.5) C48(0.75) H48B(0.75)
 H48A(0.75) H48C(0.75) O11A(0.5) O12A(0.5) C9B(0.5) C10A(0.5) O27(0.25)
 H27A(0.25) H27B(0.25)
7.a Free rotating group:
 O25(H25A,H25B), O24(H24A,H24B), O21(H21A,H21B), O27(H27A,H27B)
7.b Rotating group:
 O20(H20A,H20B), O19(H19A,H19B), O23(H23A,H23B), O26A(H26A,H26B), O26B(H26C,
 H26D)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C35(H35), C26(H26), C28(H28), C5(H5), C33(H33), C7(H7), C24(H24),
 C37(H37), C20(H20), C15(H15), C45(H45), C19(H19), C42(H42), C14(H14), C46(H46)
7.d Fitted hexagon refined as free rotating group:
 C10B(N2,C9A,C13,C12,C11)
7.e Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C48(H48B,H48A,H48C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.78802(2) 0.87333(2) 0.91027(2) 0.02508(7) Uani 1 1 d D U . . .
La2 La 0.71575(2) 0.37708(2) -0.09135(2) 0.02669(8) Uani 1 1 d D U . . .
O17 O 0.4977(3) 0.4774(2) 0.09432(14) 0.0352(6) Uani 1 1 d . U . . .
O9 O 0.0514(3) 0.8208(3) 0.92202(13) 0.0365(6) Uani 1 1 d . U . . .
O25 O 0.8197(3) 0.2036(3) -0.03943(15) 0.0388(7) Uani 1 1 d G U . . .
H25A H 0.868380 0.194549 -0.006940 0.058 Uiso 1 1 d DG U . . .
H25B H 0.837223 0.143302 -0.058392 0.058 Uiso 1 1 d DG U . . .
O16 O 1.0407(3) 0.6216(3) 0.06007(14) 0.0387(6) Uani 1 1 d . U . . .
O7 O 0.5322(3) 0.8612(3) 0.91738(15) 0.0433(7) Uani 1 1 d . U . . .
O8 O 0.6842(3) 0.7542(3) 0.84600(16) 0.0393(6) Uani 1 1 d . U . . .
O10 O -0.0111(3) 0.7844(3) 0.82450(14) 0.0385(7) Uani 1 1 d . U . . .
O15 O 1.0525(3) 0.6737(3) 0.16374(14) 0.0362(6) Uani 1 1 d . U . . .
O1 O 0.8964(3) 1.0176(3) 0.87079(15) 0.0384(6) Uani 1 1 d . U . . .
O3 O 1.2470(4) 1.1432(4) 0.97127(15) 0.0536(9) Uani 1 1 d . U . . .
O18 O 0.6906(3) 0.4377(3) 0.02497(15) 0.0440(7) Uani 1 1 d . U . . .
O20 O 0.6388(3) 1.0476(3) 0.96444(18) 0.0482(8) Uani 1 1 d . U . . .
H20A H 0.574690 1.073991 0.940181 0.072 Uiso 1 1 d R U . . .
H20B H 0.597582 1.036232 1.002631 0.072 Uiso 1 1 d R U . . .
O4 O 1.4201(3) 1.1745(3) 0.90751(16) 0.0487(8) Uani 1 1 d . U . . .
O6 O 1.5301(3) 0.9365(3) 0.70480(14) 0.0438(7) Uani 1 1 d . U . . .
O19 O 0.6793(4) 0.9731(3) 0.81091(18) 0.0514(8) Uani 1 1 d . U . . .
H19A H 0.742793 0.978770 0.774852 0.077 Uiso 1 1 d R U . . .
H19B H 0.627393 0.937356 0.790346 0.077 Uiso 1 1 d R U . . .
O12B O 0.5766(10) 0.5524(8) 0.6786(6) 0.038(2) Uani 0.5 1 d . U P A 2
O14 O 0.4734(3) 0.7562(3) 0.28348(15) 0.0474(8) Uani 1 1 d . U . . .
O24 O 0.5133(4) 0.3232(3) -0.02243(18) 0.0472(8) Uani 1 1 d G U . . .
H24A H 0.484309 0.270548 -0.030277 0.071 Uiso 1 1 d DG U . . .
H24B H 0.481648 0.341492 0.018381 0.071 Uiso 1 1 d DG U . . .
O5 O 1.2081(4) 1.2073(3) 0.63406(17) 0.0554(9) Uani 1 1 d . U . . .
N3 N 1.3576(4) 1.0620(3) 0.66882(16) 0.0349(6) Uani 1 1 d . U . . .
N1 N 0.6387(3) 0.6122(3) 0.30763(16) 0.0357(6) Uani 1 1 d . U . . .
O11B O 0.2512(9) 0.8415(8) 0.6321(7) 0.041(2) Uani 0.5 1 d . U P B 2
O2 O 0.8869(4) 1.0446(4) 0.76114(18) 0.0639(11) Uani 1 1 d . U . . .
O13 O 0.8021(4) 0.4695(3) 0.33120(17) 0.0596(10) Uani 1 1 d . U . . .
O23 O 0.6390(4) 0.2415(3) -0.15496(18) 0.0577(9) Uani 1 1 d . U . . .
H23A H 0.565823 0.231183 -0.133594 0.087 Uiso 1 1 d R U . . .
H23B H 0.614604 0.265642 -0.193485 0.087 Uiso 1 1 d R U . . .
O21 O 0.8901(5) 0.6734(3) 0.9479(2) 0.0666(11) Uani 1 1 d G U . . .
H21A H 0.921330 0.682879 0.984489 0.100 Uiso 1 1 d DG U . . .
H21B H 0.817760 0.655929 0.960879 0.100 Uiso 1 1 d DG U . . .
C4 C 0.2227(4) 0.7722(3) 0.82730(19) 0.0312(7) Uani 1 1 d . U . . .
C3 C 0.3217(4) 0.7916(3) 0.86278(19) 0.0318(7) Uani 1 1 d . U . . .
H3 H 0.300210 0.815940 0.907547 0.038 Uiso 1 1 calc R U . . .
C34 C 1.2613(4) 1.1104(3) 0.85459(18) 0.0310(7) Uani 1 1 d . U . . .
C2 C 0.4532(4) 0.7745(3) 0.83141(19) 0.0297(7) Uani 1 1 d . U . . .
C1 C 0.5615(4) 0.7972(3) 0.86791(19) 0.0297(7) Uani 1 1 d . U . . .
C29 C 0.6210(4) 0.4767(3) 0.07874(19) 0.0319(7) Uani 1 1 d . U . . .
C8 C 0.0800(4) 0.7924(4) 0.86044(19) 0.0324(7) Uani 1 1 d . U . . .
C6 C 0.3846(4) 0.7253(3) 0.72836(19) 0.0320(7) Uani 1 1 d . U . . .
C27 C 0.6873(4) 0.5282(3) 0.12678(19) 0.0303(7) Uani 1 1 d . U . . .
C30 C 0.9925(4) 0.6383(3) 0.12129(19) 0.0309(7) Uani 1 1 d . U . . .
C35 C 1.3348(4) 1.1051(4) 0.79065(19) 0.0331(7) Uani 1 1 d . U . . .
H35 H 1.417035 1.122408 0.785081 0.040 Uiso 1 1 calc R U . . .
C26 C 0.8041(4) 0.5579(3) 0.10317(19) 0.0309(7) Uani 1 1 d . U . . .
H26 H 0.842664 0.542305 0.058561 0.037 Uiso 1 1 calc R U . . .
C32 C 1.0828(4) 1.0591(3) 0.8065(2) 0.0334(7) Uani 1 1 d . U . . .
C28 C 0.6322(4) 0.5482(4) 0.1942(2) 0.0336(7) Uani 1 1 d . U . . .
H28 H 0.555273 0.527470 0.210668 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6934(4) 0.5991(4) 0.23621(19) 0.0340(7) Uani 1 1 d . U . . .
C5 C 0.2538(4) 0.7392(4) 0.75921(19) 0.0329(7) Uani 1 1 d . U . . .
H5 H 0.187253 0.726845 0.735016 0.039 Uiso 1 1 calc R U . . .
C25 C 0.8632(4) 0.6108(3) 0.14591(19) 0.0309(7) Uani 1 1 d . U . . .
C33 C 1.1369(4) 1.0865(3) 0.86241(19) 0.0331(7) Uani 1 1 d . U . . .
H33 H 1.089598 1.088975 0.905391 0.040 Uiso 1 1 calc R U . . .
C7 C 0.4854(4) 0.7402(4) 0.76385(19) 0.0325(7) Uani 1 1 d . U . . .
H7 H 0.573864 0.727482 0.743051 0.039 Uiso 1 1 calc R U . . .
C38 C 1.3137(4) 1.1463(4) 0.91508(19) 0.0347(7) Uani 1 1 d . U . . .
C18 C 0.4792(4) 0.7159(3) 0.3993(2) 0.0345(7) Uani 1 1 d . U . . .
C31 C 0.9453(4) 1.0386(4) 0.8130(2) 0.0373(8) Uani 1 1 d . U . . .
C24 C 0.8074(4) 0.6315(4) 0.2132(2) 0.0338(7) Uani 1 1 d . U . . .
H24 H 0.846204 0.666624 0.242245 0.041 Uiso 1 1 calc R U . . .
C39 C 1.4780(4) 0.9818(4) 0.65829(19) 0.0344(7) Uani 1 1 d . U . . .
C44 C 1.5350(4) 0.9551(4) 0.58645(19) 0.0346(7) Uani 1 1 d . U . . .
C37 C 1.1586(4) 1.0515(4) 0.7424(2) 0.0360(7) Uani 1 1 d . U . . .
H37 H 1.125253 1.031522 0.704478 0.043 Uiso 1 1 calc R U . . .
C43 C 1.4721(4) 1.0144(4) 0.53393(19) 0.0326(7) Uani 1 1 d . U . . .
C36 C 1.2829(4) 1.0738(4) 0.7359(2) 0.0353(7) Uani 1 1 d . U . . .
C21 C 0.5274(3) 0.6991(3) 0.3257(2) 0.0351(7) Uani 1 1 d . U . . .
C16 C 0.6594(4) 0.5606(4) 0.4253(2) 0.0361(7) Uani 1 1 d . U . . .
C17 C 0.5475(4) 0.6467(3) 0.44646(19) 0.0333(7) Uani 1 1 d . U . . .
C41 C 1.3592(4) 1.1007(4) 0.5476(2) 0.0354(8) Uani 1 1 d . U . . .
C22 C 0.7082(4) 0.5429(4) 0.3522(2) 0.0386(8) Uani 1 1 d . U . . .
C40 C 1.3004(4) 1.1304(4) 0.6187(2) 0.0367(8) Uani 1 1 d . U . . .
C10B C 0.3523(3) 0.7671(2) 0.60791(13) 0.0327(13) Uani 0.5 1 d G U P B 2
N2 N 0.4170(3) 0.6987(3) 0.65470(9) 0.0338(6) Uani 1 1 d G U . . .
C9A C 0.5237(3) 0.6125(2) 0.63260(12) 0.0333(13) Uani 0.5 1 d G U P A 2
C13 C 0.5657(3) 0.5946(2) 0.56370(13) 0.0347(7) Uani 1 1 d G U . . .
C12 C 0.5011(3) 0.6630(2) 0.51690(9) 0.0327(7) Uani 1 1 d G U . . .
C11 C 0.3943(3) 0.7492(2) 0.53901(12) 0.0344(7) Uani 1 1 d G U . . .
C20 C 0.3281(4) 0.8163(4) 0.4907(2) 0.0396(8) Uani 1 1 d . U . . .
H20 H 0.255191 0.873240 0.504958 0.047 Uiso 1 1 calc R U . . .
C15 C 0.7220(5) 0.4930(4) 0.4717(2) 0.0417(9) Uani 1 1 d . U . . .
H15 H 0.795366 0.436582 0.457255 0.050 Uiso 1 1 calc R U . . .
C45 C 1.6462(5) 0.8712(4) 0.5721(2) 0.0408(9) Uani 1 1 d . U . . .
H45 H 1.687308 0.833670 0.607287 0.049 Uiso 1 1 calc R U . . .
C19 C 0.3715(4) 0.7977(4) 0.4212(2) 0.0397(8) Uani 1 1 d . U . . .
H19 H 0.326051 0.841823 0.389781 0.048 Uiso 1 1 calc R U . . .
C42 C 1.3015(5) 1.1586(4) 0.4957(2) 0.0423(9) Uani 1 1 d . U . . .
H42 H 1.228057 1.217090 0.505203 0.051 Uiso 1 1 calc R U . . .
C14 C 0.6755(4) 0.5087(4) 0.5413(2) 0.0411(9) Uani 1 1 d . U . . .
H14 H 0.717492 0.462146 0.572494 0.049 Uiso 1 1 calc R U . . .
O22 O 0.7061(9) 0.3998(6) -0.2246(4) 0.0628(15) Uani 0.75 1 d D U P C 4
O26A O 0.7819(9) 0.5442(6) -0.1365(4) 0.0430(17) Uani 0.5 1 d D U P C 1
H26A H 0.712999 0.589020 -0.150742 0.065 Uiso 0.5 1 d R U P C 1
H26B H 0.841298 0.530069 -0.172173 0.065 Uiso 0.5 1 d DR U P C 1
N4 N 0.8770(12) 0.3607(10) -0.3161(6) 0.123(3) Uani 0.75 1 d D U P C 4
C47 C 0.8901(11) 0.2519(9) -0.3055(6) 0.092(2) Uani 0.75 1 d D U P C 4
H47A H 0.975090 0.220542 -0.288759 0.137 Uiso 0.75 1 calc R U P C 4
H47B H 0.886606 0.217893 -0.347513 0.137 Uiso 0.75 1 calc R U P C 4
H47C H 0.817406 0.243775 -0.272934 0.137 Uiso 0.75 1 calc R U P C 4
C46 C 0.7857(12) 0.4240(11) -0.2647(6) 0.100(2) Uani 0.75 1 d D U P C 4
H46 H 0.788793 0.493610 -0.262110 0.120 Uiso 0.75 1 calc R U P C 4
O26B O 0.7567(11) 0.5549(9) -0.1017(7) 0.072(2) Uani 0.5 1 d . U P C 2
H26C H 0.800450 0.569898 -0.142222 0.108 Uiso 0.5 1 d R U P C 2
H26D H 0.814093 0.565707 -0.071699 0.108 Uiso 0.5 1 d R U P C 2
C48 C 0.9551(15) 0.3957(14) -0.3743(8) 0.135(4) Uani 0.75 1 d D U P C 4
H48B H 1.049845 0.372884 -0.369332 0.203 Uiso 0.75 1 calc R U P C 4
H48A H 0.927417 0.471053 -0.375960 0.203 Uiso 0.75 1 calc R U P C 4
H48C H 0.938688 0.366128 -0.415454 0.203 Uiso 0.75 1 calc R U P C 4
O11A O 0.2818(8) 0.8619(7) 0.6324(5) 0.0262(14) Uani 0.5 1 d . U P B 1
O12A O 0.5458(9) 0.5344(8) 0.6766(5) 0.0292(15) Uani 0.5 1 d . U P B 1
C9B C 0.5108(9) 0.6017(8) 0.6397(4) 0.0293(13) Uani 0.5 1 d . U P B 1
C10A C 0.3523(9) 0.7807(8) 0.6143(4) 0.0312(13) Uani 0.5 1 d . U P B 1
O27 O 0.707(3) 0.440(2) -0.2158(13) 0.069(4) Uani 0.25 1 d G U P C 3
H27A H 0.624148 0.447524 -0.200121 0.104 Uiso 0.25 1 d DG U P C 3
H27B H 0.730406 0.486896 -0.195419 0.104 Uiso 0.25 1 d DG U P C 3


_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 O9 2.657(3) 1_655 ?
La1 O7 2.673(3) . ?
La1 O8 2.547(3) . ?
La1 O10 2.551(3) 1_655 ?
La1 O1 2.529(3) . ?
La1 O3 2.357(3) 2_777 ?
La1 O20 2.569(3) . ?
La1 O19 2.563(3) . ?
La1 O21 2.703(4) . ?
La1 C8 2.970(4) 1_655 ?
La2 O17 2.514(3) 2_665 ?
La2 O25 2.524(3) . ?
La2 O16 2.660(3) 2_765 ?
La2 O15 2.571(3) 2_765 ?
La2 O18 2.414(3) . ?
La2 O24 2.619(3) . ?
La2 O23 2.539(3) . ?
La2 C30 2.953(4) 2_765 ?
La2 O22 2.671(7) . ?
La2 O26A 2.601(8) . ?
La2 O26B 2.496(11) . ?
La2 O27 2.60(3) . ?
La2 H27A 2.5288 . ?
La2 H27B 2.5288 . ?
O17 C29 1.272(5) . ?
O9 C8 1.261(5) . ?
O25 H25A 0.8510 . ?
O25 H25B 0.8489 . ?
O16 C30 1.258(5) . ?
O7 C1 1.257(5) . ?
O8 C1 1.269(5) . ?
O10 C8 1.270(5) . ?
O15 C30 1.261(5) . ?
O1 C31 1.259(5) . ?
O3 C38 1.249(5) . ?
O18 C29 1.248(5) . ?
O20 H20A 0.8597 . ?
O20 H20B 0.8588 . ?
O4 C38 1.242(6) . ?
O6 C39 1.198(5) . ?
O19 H19A 0.9298 . ?
O19 H19B 0.9297 . ?
O12B C9A 1.279(11) . ?
O14 C21 1.206(5) . ?
O24 H24A 0.8481 . ?
O24 H24B 0.8502 . ?
O5 C40 1.206(6) . ?
N3 C39 1.398(6) . ?
N3 C36 1.449(5) . ?
N3 C40 1.411(6) . ?
N1 C23 1.460(5) . ?
N1 C21 1.406(5) . ?
N1 C22 1.385(6) . ?
O11B C10B 1.278(10) . ?
O2 C31 1.243(6) . ?
O13 C22 1.211(6) . ?
O23 H23A 0.8647 . ?
O23 H23B 0.8650 . ?
O21 H21A 0.8508 . ?
O21 H21B 0.8504 . ?
C4 C3 1.382(5) . ?
C4 C8 1.498(5) . ?
C4 C5 1.399(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.387(5) . ?
C34 C35 1.395(5) . ?
C34 C33 1.392(6) . ?
C34 C38 1.501(5) . ?
C2 C1 1.493(5) . ?
C2 C7 1.395(5) . ?
C29 C27 1.498(5) . ?
C6 C5 1.383(6) . ?
C6 C7 1.376(6) . ?
C6 N2 1.486(4) . ?
C27 C26 1.394(6) . ?
C27 C28 1.392(5) . ?
C30 C25 1.502(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(6) . ?
C26 H26 0.9300 . ?
C26 C25 1.390(6) . ?
C32 C33 1.389(6) . ?
C32 C31 1.505(6) . ?
C32 C37 1.406(5) . ?
C28 H28 0.9300 . ?
C28 C23 1.379(6) . ?
C23 C24 1.383(6) . ?
C5 H5 0.9300 . ?
C25 C24 1.392(5) . ?
C33 H33 0.9300 . ?
C7 H7 0.9300 . ?
C18 C21 1.488(5) . ?
C18 C17 1.416(6) . ?
C18 C19 1.360(6) . ?
C24 H24 0.9300 . ?
C39 C44 1.487(5) . ?
C44 C43 1.412(6) . ?
C44 C45 1.371(7) . ?
C37 H37 0.9300 . ?
C37 C36 1.381(6) . ?
C43 C43 1.417(7) 2_876 ?
C43 C41 1.398(6) . ?
C16 C17 1.415(6) . ?
C16 C22 1.480(5) . ?
C16 C15 1.372(7) . ?
C17 C12 1.425(4) . ?
C41 C40 1.485(5) . ?
C41 C42 1.374(6) . ?
C10B N2 1.3900 . ?
C10B C11 1.3900 . ?
N2 C9A 1.3900 . ?
N2 C9B 1.395(10) . ?
N2 C10A 1.409(10) . ?
C9A C13 1.3900 . ?
C13 C12 1.3900 . ?
C13 C14 1.406(5) . ?
C13 C9B 1.546(8) . ?
C12 C11 1.3900 . ?
C11 C20 1.410(5) . ?
C11 C10A 1.538(9) . ?
C20 H20 0.9300 . ?
C20 C19 1.405(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.407(6) . ?
C45 H45 0.9300 . ?
C45 C42 1.410(6) 2_876 ?
C19 H19 0.9300 . ?
C42 H42 0.9300 . ?
C14 H14 0.9300 . ?
O22 C46 1.182(11) . ?
O26A H26A 0.8693 . ?
O26A H26B 0.8693 . ?
N4 C47 1.423(13) . ?
N4 C46 1.416(13) . ?
N4 C48 1.475(14) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C46 H46 0.9300 . ?
O26B H26C 0.9236 . ?
O26B H26D 0.9225 . ?
C48 H48B 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48C 0.9600 . ?
O11A C10A 1.157(12) . ?
O12A C9B 1.155(13) . ?
O27 H27A 0.8500 . ?
O27 H27B 0.8504 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 La1 O7 160.19(11) 1_655 . ?
O9 La1 O21 65.13(13) 1_655 . ?
O9 La1 C8 25.12(10) 1_655 1_655 ?
O7 La1 O21 95.23(14) . . ?
O7 La1 C8 151.05(11) . 1_655 ?
O8 La1 O9 120.90(10) . 1_655 ?
O8 La1 O7 49.61(9) . . ?
O8 La1 O10 79.24(10) . 1_655 ?
O8 La1 O20 120.28(11) . . ?
O8 La1 O19 70.69(11) . . ?
O8 La1 O21 71.81(11) . . ?
O8 La1 C8 101.66(11) . 1_655 ?
O10 La1 O9 50.07(9) 1_655 1_655 ?
O10 La1 O7 128.39(9) 1_655 . ?
O10 La1 O20 146.50(12) 1_655 . ?
O10 La1 O19 87.20(12) 1_655 . ?
O10 La1 O21 71.14(13) 1_655 . ?
O10 La1 C8 25.16(10) 1_655 1_655 ?
O1 La1 O9 68.19(10) . 1_655 ?
O1 La1 O7 131.61(11) . . ?
O1 La1 O8 131.56(10) . . ?
O1 La1 O10 74.79(11) . 1_655 ?
O1 La1 O20 72.08(11) . . ?
O1 La1 O19 67.91(11) . . ?
O1 La1 O21 132.93(13) . . ?
O1 La1 C8 67.22(12) . 1_655 ?
O3 La1 O9 86.92(11) 2_777 1_655 ?
O3 La1 O7 82.99(11) 2_777 . ?
O3 La1 O8 112.79(13) 2_777 . ?
O3 La1 O10 130.45(12) 2_777 1_655 ?
O3 La1 O1 115.24(12) 2_777 . ?
O3 La1 O20 70.34(13) 2_777 . ?
O3 La1 O19 142.32(13) 2_777 . ?
O3 La1 O21 68.37(14) 2_777 . ?
O3 La1 C8 110.25(12) 2_777 1_655 ?
O20 La1 O9 118.82(11) . 1_655 ?
O20 La1 O7 73.52(11) . . ?
O20 La1 O21 138.21(13) . . ?
O20 La1 C8 134.69(12) . 1_655 ?
O19 La1 O9 124.87(11) . 1_655 ?
O19 La1 O7 71.50(11) . . ?
O19 La1 O20 75.99(13) . . ?
O19 La1 O21 139.45(12) . . ?
O19 La1 C8 105.28(12) . 1_655 ?
O21 La1 C8 68.08(14) . 1_655 ?
O17 La2 O25 144.80(10) 2_665 . ?
O17 La2 O16 131.44(10) 2_665 2_765 ?
O17 La2 O15 134.48(10) 2_665 2_765 ?
O17 La2 O24 70.57(11) 2_665 . ?
O17 La2 O23 96.05(12) 2_665 . ?
O17 La2 C30 134.52(11) 2_665 2_765 ?
O17 La2 O22 78.40(18) 2_665 . ?
O17 La2 O26A 71.7(2) 2_665 . ?
O17 La2 O27 72.3(6) 2_665 . ?
O17 La2 H27A 56.8 2_665 . ?
O17 La2 H27B 68.9 2_665 . ?
O25 La2 O16 71.46(10) . 2_765 ?
O25 La2 O15 80.27(11) . 2_765 ?
O25 La2 O24 74.56(11) . . ?
O25 La2 O23 74.82(12) . . ?
O25 La2 C30 78.53(11) . 2_765 ?
O25 La2 O22 122.91(17) . . ?
O25 La2 O26A 140.0(2) . . ?
O25 La2 O27 133.3(6) . . ?
O25 La2 H27A 139.6 . . ?
O25 La2 H27B 143.9 . . ?
O16 La2 C30 25.21(10) 2_765 2_765 ?
O16 La2 O22 110.21(19) 2_765 . ?
O16 La2 H27A 124.1 2_765 . ?
O16 La2 H27B 94.2 2_765 . ?
O15 La2 O16 49.76(9) 2_765 2_765 ?
O15 La2 O24 150.24(11) 2_765 . ?
O15 La2 C30 25.20(10) 2_765 2_765 ?
O15 La2 O22 65.22(19) 2_765 . ?
O15 La2 O26A 69.49(18) 2_765 . ?
O15 La2 O27 66.6(6) 2_765 . ?
O15 La2 H27A 85.2 2_765 . ?
O15 La2 H27B 65.9 2_765 . ?
O18 La2 O17 82.19(10) . 2_665 ?
O18 La2 O25 81.73(11) . . ?
O18 La2 O16 72.04(10) . 2_765 ?
O18 La2 O15 121.80(10) . 2_765 ?
O18 La2 O24 70.17(11) . . ?
O18 La2 O23 135.94(12) . . ?
O18 La2 C30 96.91(11) . 2_765 ?
O18 La2 O22 155.13(18) . . ?
O18 La2 O26A 92.3(2) . . ?
O18 La2 O26B 76.7(3) . . ?
O18 La2 O27 143.6(6) . . ?
O18 La2 H27A 136.8 . . ?
O18 La2 H27B 126.2 . . ?
O24 La2 O16 131.85(10) . 2_765 ?
O24 La2 C30 151.47(12) . 2_765 ?
O24 La2 O22 116.7(2) . . ?
O24 La2 H27A 103.9 . . ?
O24 La2 H27B 132.4 . . ?
O23 La2 O16 131.00(12) . 2_765 ?
O23 La2 O15 90.53(12) . 2_765 ?
O23 La2 O24 67.88(12) . . ?
O23 La2 C30 113.81(13) . 2_765 ?
O23 La2 O22 62.23(18) . . ?
O23 La2 O26A 129.2(2) . . ?
O23 La2 O27 73.7(6) . . ?
O23 La2 H27A 67.8 . . ?
O23 La2 H27B 92.7 . . ?
C30 La2 H27A 102.6 2_765 . ?
C30 La2 H27B 75.9 2_765 . ?
O26A La2 O16 69.1(2) . 2_765 ?
O26A La2 O24 140.06(19) . . ?
O26A La2 C30 62.9(2) . 2_765 ?
O26B La2 O25 137.9(2) . . ?
O26B La2 O24 128.5(3) . . ?
O26B La2 O23 142.6(3) . . ?
O27 La2 O24 122.0(6) . . ?
O27 La2 H27A 19.0 . . ?
O27 La2 H27B 19.0 . . ?
H27A La2 H27B 30.8 . . ?
C29 O17 La2 130.6(3) . 2_665 ?
C8 O9 La1 91.5(2) . 1_455 ?
La2 O25 H25A 126.1 . . ?
La2 O25 H25B 126.2 . . ?
H25A O25 H25B 104.5 . . ?
C30 O16 La2 90.5(2) . 2_765 ?
C1 O7 La1 91.4(2) . . ?
C1 O8 La1 97.0(2) . . ?
C8 O10 La1 96.2(2) . 1_455 ?
C30 O15 La2 94.6(2) . 2_765 ?
C31 O1 La1 131.7(3) . . ?
C38 O3 La1 156.2(3) . 2_777 ?
C29 O18 La2 152.5(3) . . ?
La1 O20 H20A 109.9 . . ?
La1 O20 H20B 110.0 . . ?
H20A O20 H20B 104.2 . . ?
La1 O19 H19A 112.7 . . ?
La1 O19 H19B 112.6 . . ?
H19A O19 H19B 101.3 . . ?
La2 O24 H24A 126.8 . . ?
La2 O24 H24B 125.8 . . ?
H24A O24 H24B 104.6 . . ?
C39 N3 C36 117.5(3) . . ?
C39 N3 C40 125.2(3) . . ?
C40 N3 C36 117.2(4) . . ?
C21 N1 C23 117.1(3) . . ?
C22 N1 C23 116.9(3) . . ?
C22 N1 C21 125.8(3) . . ?
La2 O23 H23A 110.2 . . ?
La2 O23 H23B 110.2 . . ?
H23A O23 H23B 103.7 . . ?
La1 O21 H21A 101.6 . . ?
La1 O21 H21B 100.9 . . ?
H21A O21 H21B 104.4 . . ?
C3 C4 C8 120.1(3) . . ?
C3 C4 C5 120.2(4) . . ?
C5 C4 C8 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C4 C3 C2 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C35 C34 C38 119.9(4) . . ?
C33 C34 C35 120.4(4) . . ?
C33 C34 C38 119.6(3) . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 C7 120.4(3) . . ?
C7 C2 C1 118.5(3) . . ?
O7 C1 O8 120.5(4) . . ?
O7 C1 C2 120.8(4) . . ?
O8 C1 C2 118.6(3) . . ?
O17 C29 C27 118.4(3) . . ?
O18 C29 O17 124.3(4) . . ?
O18 C29 C27 117.3(4) . . ?
O9 C8 La1 63.4(2) . 1_455 ?
O9 C8 O10 121.3(4) . . ?
O9 C8 C4 120.1(3) . . ?
O10 C8 La1 58.6(2) . 1_455 ?
O10 C8 C4 118.5(3) . . ?
C4 C8 La1 168.1(3) . 1_455 ?
C5 C6 N2 119.9(3) . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 N2 118.8(3) . . ?
C26 C27 C29 119.4(3) . . ?
C28 C27 C29 120.8(4) . . ?
C28 C27 C26 119.8(4) . . ?
O16 C30 La2 64.3(2) . 2_765 ?
O16 C30 O15 122.0(4) . . ?
O16 C30 C25 119.5(3) . . ?
O15 C30 La2 60.2(2) . 2_765 ?
O15 C30 C25 118.4(3) . . ?
C25 C30 La2 160.9(3) . 2_765 ?
C34 C35 H35 120.7 . . ?
C36 C35 C34 118.6(4) . . ?
C36 C35 H35 120.7 . . ?
C27 C26 H26 119.8 . . ?
C25 C26 C27 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C33 C32 C31 121.7(4) . . ?
C33 C32 C37 118.8(4) . . ?
C37 C32 C31 119.5(4) . . ?
C27 C28 H28 120.5 . . ?
C23 C28 C27 119.0(4) . . ?
C23 C28 H28 120.5 . . ?
C28 C23 N1 117.5(4) . . ?
C28 C23 C24 121.9(4) . . ?
C24 C23 N1 120.5(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.2(4) . . ?
C6 C5 H5 120.4 . . ?
C26 C25 C30 120.3(3) . . ?
C26 C25 C24 119.7(4) . . ?
C24 C25 C30 119.9(4) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 C34 120.5(4) . . ?
C32 C33 H33 119.7 . . ?
C2 C7 H7 120.4 . . ?
C6 C7 C2 119.1(4) . . ?
C6 C7 H7 120.4 . . ?
O3 C38 C34 116.5(4) . . ?
O4 C38 O3 123.8(4) . . ?
O4 C38 C34 119.7(4) . . ?
C17 C18 C21 119.4(4) . . ?
C19 C18 C21 120.3(4) . . ?
C19 C18 C17 120.3(4) . . ?
O1 C31 C32 117.7(4) . . ?
O2 C31 O1 124.4(4) . . ?
O2 C31 C32 117.9(4) . . ?
C23 C24 C25 119.2(4) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
O6 C39 N3 121.4(4) . . ?
O6 C39 C44 122.5(4) . . ?
N3 C39 C44 116.1(4) . . ?
C43 C44 C39 119.8(4) . . ?
C45 C44 C39 119.3(4) . . ?
C45 C44 C43 120.9(4) . . ?
C32 C37 H37 120.2 . . ?
C36 C37 C32 119.7(4) . . ?
C36 C37 H37 120.2 . . ?
C44 C43 C43 118.2(5) . 2_876 ?
C41 C43 C44 121.7(4) . . ?
C41 C43 C43 120.1(5) . 2_876 ?
C35 C36 N3 121.1(4) . . ?
C35 C36 C37 121.9(4) . . ?
C37 C36 N3 117.0(4) . . ?
O14 C21 N1 121.5(4) . . ?
O14 C21 C18 122.1(4) . . ?
N1 C21 C18 116.5(4) . . ?
C17 C16 C22 119.5(4) . . ?
C15 C16 C17 120.6(4) . . ?
C15 C16 C22 119.9(4) . . ?
C18 C17 C12 119.2(4) . . ?
C16 C17 C18 121.6(4) . . ?
C16 C17 C12 119.2(4) . . ?
C43 C41 C40 120.0(4) . . ?
C42 C41 C43 120.6(4) . . ?
C42 C41 C40 119.4(4) . . ?
N1 C22 C16 117.2(4) . . ?
O13 C22 N1 120.5(4) . . ?
O13 C22 C16 122.2(4) . . ?
O5 C40 N3 120.7(4) . . ?
O5 C40 C41 123.2(4) . . ?
N3 C40 C41 116.1(4) . . ?
O11B C10B N2 116.1(6) . . ?
O11B C10B C11 123.8(6) . . ?
N2 C10B C11 120.0 . . ?
C10B N2 C6 119.9(3) . . ?
C9A N2 C6 119.6(2) . . ?
C9A N2 C10B 120.0 . . ?
C9B N2 C6 114.1(4) . . ?
C9B N2 C10A 133.3(5) . . ?
C10A N2 C6 112.4(4) . . ?
O12B C9A N2 116.3(6) . . ?
O12B C9A C13 123.7(6) . . ?
N2 C9A C13 120.0 . . ?
C9A C13 C14 120.1(3) . . ?
C12 C13 C9A 120.0 . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 C9B 122.0(4) . . ?
C14 C13 C9B 117.7(4) . . ?
C13 C12 C17 119.9(2) . . ?
C13 C12 C11 120.0 . . ?
C11 C12 C17 120.1(2) . . ?
C10B C11 C20 120.8(2) . . ?
C12 C11 C10B 120.0 . . ?
C12 C11 C20 119.2(2) . . ?
C12 C11 C10A 122.9(4) . . ?
C20 C11 C10A 117.8(4) . . ?
C11 C20 H20 119.8 . . ?
C19 C20 C11 120.4(4) . . ?
C19 C20 H20 119.8 . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C14 120.3(4) . . ?
C14 C15 H15 119.9 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C42 120.4(4) . 2_876 ?
C42 C45 H45 119.8 2_876 . ?
C18 C19 C20 120.8(4) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C41 C42 C45 119.8(4) . 2_876 ?
C41 C42 H42 120.1 . . ?
C45 C42 H42 120.1 2_876 . ?
C13 C14 C15 120.2(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C46 O22 La2 127.7(8) . . ?
La2 O26A H26A 110.9 . . ?
La2 O26A H26B 111.7 . . ?
H26A O26A H26B 103.6 . . ?
C47 N4 C48 120.8(11) . . ?
C46 N4 C47 111.5(10) . . ?
C46 N4 C48 127.6(12) . . ?
N4 C47 H47A 109.5 . . ?
N4 C47 H47B 109.5 . . ?
N4 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O22 C46 N4 128.4(13) . . ?
O22 C46 H46 115.8 . . ?
N4 C46 H46 115.8 . . ?
La2 O26B H26C 117.3 . . ?
La2 O26B H26D 112.3 . . ?
H26C O26B H26D 100.9 . . ?
N4 C48 H48B 109.5 . . ?
N4 C48 H48A 109.5 . . ?
N4 C48 H48C 109.5 . . ?
H48B C48 H48A 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
N2 C9B C13 109.8(6) . . ?
O12A C9B N2 127.5(8) . . ?
O12A C9B C13 122.7(9) . . ?
N2 C10A C11 109.5(6) . . ?
O11A C10A N2 127.5(8) . . ?
O11A C10A C11 122.9(9) . . ?
La2 O27 H27A 75.5 . . ?
La2 O27 H27B 75.5 . . ?
H27A O27 H27B 104.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 O9 C8 O10 -9.9(5) 1_455 . . . ?
La1 O9 C8 C4 167.1(4) 1_455 . . . ?
La1 O7 C1 O8 12.2(4) . . . . ?
La1 O7 C1 C2 -164.6(3) . . . . ?
La1 O8 C1 O7 -12.9(4) . . . . ?
La1 O8 C1 C2 163.9(3) . . . . ?
La1 O10 C8 O9 10.4(5) 1_455 . . . ?
La1 O10 C8 C4 -166.7(3) 1_455 . . . ?
La1 O1 C31 O2 49.1(7) . . . . ?
La1 O1 C31 C32 -131.7(4) . . . . ?
La1 O3 C38 O4 -27.7(12) 2_777 . . . ?
La1 O3 C38 C34 150.6(7) 2_777 . . . ?
La2 O17 C29 O18 -102.9(5) 2_665 . . . ?
La2 O17 C29 C27 75.4(5) 2_665 . . . ?
La2 O16 C30 O15 18.2(4) 2_765 . . . ?
La2 O16 C30 C25 -158.8(3) 2_765 . . . ?
La2 O15 C30 O16 -19.0(4) 2_765 . . . ?
La2 O15 C30 C25 158.1(3) 2_765 . . . ?
La2 O18 C29 O17 21.1(10) . . . . ?
La2 O18 C29 C27 -157.3(5) . . . . ?
La2 C30 C25 C26 -90.2(8) 2_765 . . . ?
La2 C30 C25 C24 85.2(9) 2_765 . . . ?
La2 O22 C46 N4 109.0(14) . . . . ?
O17 C29 C27 C26 -160.0(4) . . . . ?
O17 C29 C27 C28 18.8(6) . . . . ?
O16 C30 C25 C26 6.3(6) . . . . ?
O16 C30 C25 C24 -178.3(4) . . . . ?
O15 C30 C25 C26 -170.9(4) . . . . ?
O15 C30 C25 C24 4.5(6) . . . . ?
O18 C29 C27 C26 18.4(6) . . . . ?
O18 C29 C27 C28 -162.7(4) . . . . ?
O6 C39 C44 C43 -177.3(4) . . . . ?
O6 C39 C44 C45 4.5(7) . . . . ?
O12B C9A C13 C12 178.9(4) . . . . ?
O12B C9A C13 C14 -2.4(4) . . . . ?
N3 C39 C44 C43 3.9(6) . . . . ?
N3 C39 C44 C45 -174.3(4) . . . . ?
N1 C23 C24 C25 175.1(4) . . . . ?
O11B C10B N2 C6 -11.3(4) . . . . ?
O11B C10B N2 C9A 176.9(4) . . . . ?
O11B C10B C11 C12 -176.6(4) . . . . ?
O11B C10B C11 C20 2.0(4) . . . . ?
C4 C3 C2 C1 178.5(4) . . . . ?
C4 C3 C2 C7 1.4(7) . . . . ?
C3 C4 C8 La1 99.9(13) . . . 1_455 ?
C3 C4 C8 O9 -4.4(7) . . . . ?
C3 C4 C8 O10 172.7(4) . . . . ?
C3 C4 C5 C6 0.7(7) . . . . ?
C3 C2 C1 O7 -22.9(6) . . . . ?
C3 C2 C1 O8 160.3(4) . . . . ?
C3 C2 C7 C6 1.2(7) . . . . ?
C34 C35 C36 N3 -177.1(4) . . . . ?
C34 C35 C36 C37 2.4(7) . . . . ?
C1 C2 C7 C6 -176.0(4) . . . . ?
C29 C27 C26 C25 176.6(4) . . . . ?
C29 C27 C28 C23 -177.7(4) . . . . ?
C8 C4 C3 C2 -178.8(4) . . . . ?
C8 C4 C5 C6 177.2(4) . . . . ?
C6 N2 C9A O12B 9.2(4) . . . . ?
C6 N2 C9A C13 -171.9(3) . . . . ?
C6 N2 C9B C13 -164.9(4) . . . . ?
C6 N2 C9B O12A 14.9(13) . . . . ?
C6 N2 C10A C11 178.0(4) . . . . ?
C6 N2 C10A O11A 0.7(13) . . . . ?
C27 C26 C25 C30 177.2(4) . . . . ?
C27 C26 C25 C24 1.8(6) . . . . ?
C27 C28 C23 N1 -175.8(4) . . . . ?
C27 C28 C23 C24 0.4(7) . . . . ?
C30 C25 C24 C23 -175.6(4) . . . . ?
C35 C34 C33 C32 -1.3(7) . . . . ?
C35 C34 C38 O3 -175.9(5) . . . . ?
C35 C34 C38 O4 2.5(7) . . . . ?
C26 C27 C28 C23 1.2(7) . . . . ?
C26 C25 C24 C23 -0.2(7) . . . . ?
C32 C37 C36 N3 178.5(4) . . . . ?
C32 C37 C36 C35 -1.0(7) . . . . ?
C28 C27 C26 C25 -2.3(6) . . . . ?
C28 C23 C24 C25 -0.9(7) . . . . ?
C23 N1 C21 O14 5.0(2) . . . . ?
C23 N1 C21 C18 -175.6(3) . . . . ?
C23 N1 C22 O13 -6.6(5) . . . . ?
C23 N1 C22 C16 175.5(3) . . . . ?
C5 C4 C3 C2 -2.4(7) . . . . ?
C5 C4 C8 La1 -76.6(14) . . . 1_455 ?
C5 C4 C8 O9 179.1(4) . . . . ?
C5 C4 C8 O10 -3.8(6) . . . . ?
C5 C6 C7 C2 -2.9(7) . . . . ?
C5 C6 N2 C10B 60.2(5) . . . . ?
C5 C6 N2 C9A -128.0(4) . . . . ?
C5 C6 N2 C9B -118.1(6) . . . . ?
C5 C6 N2 C10A 65.8(7) . . . . ?
C33 C34 C35 C36 -1.3(7) . . . . ?
C33 C34 C38 O3 6.6(6) . . . . ?
C33 C34 C38 O4 -175.1(4) . . . . ?
C33 C32 C31 O1 -19.7(7) . . . . ?
C33 C32 C31 O2 159.5(5) . . . . ?
C33 C32 C37 C36 -1.6(7) . . . . ?
C7 C2 C1 O7 154.3(4) . . . . ?
C7 C2 C1 O8 -22.5(6) . . . . ?
C7 C6 C5 C4 2.0(7) . . . . ?
C7 C6 N2 C10B -117.0(4) . . . . ?
C7 C6 N2 C9A 54.9(5) . . . . ?
C7 C6 N2 C9B 64.8(7) . . . . ?
C7 C6 N2 C10A -111.3(6) . . . . ?
C38 C34 C35 C36 -178.8(4) . . . . ?
C38 C34 C33 C32 176.3(4) . . . . ?
C18 C17 C12 C13 179.0(3) . . . . ?
C18 C17 C12 C11 -3.3(4) . . . . ?
C31 C32 C33 C34 -176.6(4) . . . . ?
C31 C32 C37 C36 177.7(4) . . . . ?
C39 N3 C36 C35 66.8(6) . . . . ?
C39 N3 C36 C37 -112.8(5) . . . . ?
C39 N3 C40 O5 -168.5(5) . . . . ?
C39 N3 C40 C41 12.4(6) . . . . ?
C39 C44 C43 C43 -179.0(5) . . . 2_876 ?
C39 C44 C43 C41 2.3(7) . . . . ?
C39 C44 C45 C42 177.2(4) . . . 2_876 ?
C44 C43 C41 C40 -1.6(7) . . . . ?
C44 C43 C41 C42 178.6(5) . . . . ?
C37 C32 C33 C34 2.7(7) . . . . ?
C37 C32 C31 O1 161.0(4) . . . . ?
C37 C32 C31 O2 -19.7(7) . . . . ?
C43 C44 C45 C42 -1.0(7) . . . 2_876 ?
C43 C43 C41 C40 179.7(5) 2_876 . . . ?
C43 C43 C41 C42 -0.1(8) 2_876 . . . ?
C43 C41 C40 O5 175.7(5) . . . . ?
C43 C41 C40 N3 -5.2(6) . . . . ?
C43 C41 C42 C45 1.9(7) . . . 2_876 ?
C36 N3 C39 O6 -12.7(6) . . . . ?
C36 N3 C39 C44 166.0(4) . . . . ?
C36 N3 C40 O5 13.7(6) . . . . ?
C36 N3 C40 C41 -165.4(4) . . . . ?
C21 N1 C23 C28 -84.4(4) . . . . ?
C21 N1 C23 C24 99.3(4) . . . . ?
C21 N1 C22 O13 179.1(3) . . . . ?
C21 N1 C22 C16 1.2(4) . . . . ?
C21 C18 C17 C16 -1.1(5) . . . . ?
C21 C18 C17 C12 -179.9(3) . . . . ?
C21 C18 C19 C20 -177.9(3) . . . . ?
C16 C17 C12 C13 0.1(4) . . . . ?
C16 C17 C12 C11 177.8(3) . . . . ?
C16 C15 C14 C13 -0.9(6) . . . . ?
C17 C18 C21 O14 -179.5(2) . . . . ?
C17 C18 C21 N1 1.1(4) . . . . ?
C17 C18 C19 C20 1.4(6) . . . . ?
C17 C16 C22 N1 -1.0(5) . . . . ?
C17 C16 C22 O13 -178.8(4) . . . . ?
C17 C16 C15 C14 -0.1(6) . . . . ?
C17 C12 C11 C10B -177.7(3) . . . . ?
C17 C12 C11 C20 3.7(4) . . . . ?
C17 C12 C11 C10A -170.9(6) . . . . ?
C22 N1 C23 C28 100.8(4) . . . . ?
C22 N1 C23 C24 -75.5(5) . . . . ?
C22 N1 C21 O14 179.3(2) . . . . ?
C22 N1 C21 C18 -1.3(3) . . . . ?
C22 C16 C17 C18 1.0(6) . . . . ?
C22 C16 C17 C12 179.8(3) . . . . ?
C22 C16 C15 C14 -179.4(4) . . . . ?
C40 N3 C39 O6 169.5(4) . . . . ?
C40 N3 C39 C44 -11.8(6) . . . . ?
C40 N3 C36 C35 -115.2(5) . . . . ?
C40 N3 C36 C37 65.2(6) . . . . ?
C40 C41 C42 C45 -177.9(4) . . . 2_876 ?
C10B N2 C9A O12B -179.0(4) . . . . ?
C10B N2 C9A C13 0.0 . . . . ?
C10B C11 C20 C19 179.9(3) . . . . ?
N2 C6 C5 C4 -175.1(4) . . . . ?
N2 C6 C7 C2 174.2(4) . . . . ?
N2 C10B C11 C12 0.0 . . . . ?
N2 C10B C11 C20 178.6(3) . . . . ?
N2 C9A C13 C12 0.0 . . . . ?
N2 C9A C13 C14 178.7(3) . . . . ?
C9A C13 C12 C17 177.7(3) . . . . ?
C9A C13 C12 C11 0.0 . . . . ?
C9A C13 C14 C15 -177.3(3) . . . . ?
C13 C12 C11 C10B 0.0 . . . . ?
C13 C12 C11 C20 -178.6(3) . . . . ?
C13 C12 C11 C10A 6.8(5) . . . . ?
C12 C13 C14 C15 1.4(5) . . . . ?
C12 C13 C9B N2 -16.2(9) . . . . ?
C12 C13 C9B O12A 164.0(7) . . . . ?
C12 C11 C20 C19 -1.5(5) . . . . ?
C12 C11 C10A N2 -12.4(9) . . . . ?
C12 C11 C10A O11A 165.1(7) . . . . ?
C11 C10B N2 C6 171.8(3) . . . . ?
C11 C10B N2 C9A 0.0 . . . . ?
C11 C20 C19 C18 -1.1(6) . . . . ?
C20 C11 C10A N2 173.0(4) . . . . ?
C20 C11 C10A O11A -9.6(12) . . . . ?
C15 C16 C17 C18 -178.4(4) . . . . ?
C15 C16 C17 C12 0.5(5) . . . . ?
C15 C16 C22 N1 178.4(3) . . . . ?
C15 C16 C22 O13 0.6(6) . . . . ?
C45 C44 C43 C43 -0.8(8) . . . 2_876 ?
C45 C44 C43 C41 -179.5(4) . . . . ?
C19 C18 C21 O14 -0.2(4) . . . . ?
C19 C18 C21 N1 -179.5(3) . . . . ?
C19 C18 C17 C16 179.6(4) . . . . ?
C19 C18 C17 C12 0.8(5) . . . . ?
C42 C41 C40 O5 -4.5(7) . . . . ?
C42 C41 C40 N3 174.5(4) . . . . ?
C14 C13 C12 C17 -1.0(4) . . . . ?
C14 C13 C12 C11 -178.7(3) . . . . ?
C14 C13 C9B N2 171.1(4) . . . . ?
C14 C13 C9B O12A -8.8(12) . . . . ?
C47 N4 C46 O22 -15(2) . . . . ?
C48 N4 C46 O22 166.1(15) . . . . ?
C9B N2 C10A C11 2.9(12) . . . . ?
C9B N2 C10A O11A -174.4(9) . . . . ?
C9B C13 C12 C17 -173.6(5) . . . . ?
C9B C13 C12 C11 8.7(5) . . . . ?
C9B C13 C14 C15 174.3(5) . . . . ?
C10A N2 C9B C13 10.1(12) . . . . ?
C10A N2 C9B O12A -170.0(9) . . . . ?
C10A C11 C20 C19 173.3(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 96 electrons were 
found in a volume of 320Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2.5[H2O], 0.5[C3H7NO] per Asymmetric Unit 
which account for 90 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 10.6 0.0 ?
2 0.000 -0.007 0.500 320.3 96.1 '5 H2O,1 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
# start Validation Reply Form
_vrf_PLAT420_3                   
;
PROBLEM: D-H Bond Without Acceptor  O26A     --H26B     .     Please Check 
RESPONSE: No Acceptor .
;
# end Validation Reply Form
