# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_exp_7500
_database_code_depnum_ccdc_archive 'CCDC 2115467'
loop_
_audit_author_name
_audit_author_address
'Zhao-Hui Zhou'
;Xiamen University
China
;
_audit_update_record             
;
2021-10-13 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_audit_creation_date             2021-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C31 H42 La3 N6 O30, 2(H4 N), 2(H3 N), H2 N, 3.5(H O), 5(H2 O), [+ solvents]'
_chemical_formula_sum            'C31 H78.50 La3 N11 O42'
_chemical_formula_weight         1694.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.8336(5)
_cell_length_b                   17.2510(5)
_cell_length_c                   27.2896(7)
_cell_angle_alpha                94.969(2)
_cell_angle_beta                 97.482(2)
_cell_angle_gamma                99.709(3)
_cell_volume                     6325.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10234
_cell_measurement_temperature    143.00(10)
_cell_measurement_theta_max      28.0720
_cell_measurement_theta_min      3.2890
_shelx_estimated_absorpt_T_max   0.744
_shelx_estimated_absorpt_T_min   0.679
_exptl_absorpt_coefficient_mu    2.099
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3394
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            65391
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.111
_diffrn_reflns_theta_min         2.939
_diffrn_ambient_temperature      143.00(10)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -92.00   11.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.6309  -77.0000    0.0000 103

#__ type_ start__ end____ width___ exp.time_
  2 omega  -40.00   36.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.6309   57.0000  -90.0000 76

#__ type_ start__ end____ width___ exp.time_
  3 omega  -43.00   52.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.6309   39.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
  4 omega  -30.00   49.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.6309   57.0000  150.0000 79

#__ type_ start__ end____ width___ exp.time_
  5 omega   25.00   56.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.8809  -99.0000 -180.0000 31

#__ type_ start__ end____ width___ exp.time_
  6 omega  -42.00   -7.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.8809  -57.0000 -150.0000 35

#__ type_ start__ end____ width___ exp.time_
  7 omega    7.00   56.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.8809   57.0000  -30.0000 49

#__ type_ start__ end____ width___ exp.time_
  8 omega   62.00   87.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.8809   57.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega    8.00   33.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.8809  -57.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega   68.00   96.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.8809 -178.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   66.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.8809  -99.0000  -90.0000 28
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0078598000
_diffrn_orient_matrix_UB_12      -0.0355821000
_diffrn_orient_matrix_UB_13      -0.0126351000
_diffrn_orient_matrix_UB_21      -0.0482177000
_diffrn_orient_matrix_UB_22      -0.0188962000
_diffrn_orient_matrix_UB_23      0.0029733000
_diffrn_orient_matrix_UB_31      -0.0194780000
_diffrn_orient_matrix_UB_32      0.0117749000
_diffrn_orient_matrix_UB_33      -0.0229634000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22177
_reflns_number_total             29117
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.649
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1565
_refine_ls_number_reflns         29117
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.024
_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)+(0.0327P)²+9.3815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1066
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H7W of O7W, H4W of O4W, {H30A,H30B} of O30, {H59A,H59B}
  of O59, All N(H,H) groups, All N(H,H,H) groups, All N(H,H,H,H) groups
 At 1.5 times of:
  {H29A,H29B} of O29, {H58A,H58B} of O58, {H28A,H28B} of O28, H5W of O5W,
  H16W of O16W, H9W of O9W, H10W of O10W, {H6WA,H6WB} of O6W, {H8WA,H8WB} of
  O8W, {H2WA,H2WB} of O2W, {H12C,H12D} of O12W, {H11A,H11B} of O11W, {H1WA,
  H1WB} of O1W, {H17D,H17E} of O17W, {H13F,H13G} of O13W, {H15E,H15F} of O15W,
  {H3WA,H3WB} of O3W, H14W of O14W, {H60A,H60B} of O60
2. Restrained distances
 O30-H30A
 1 with sigma of 0.02
 O30-H30B
 1 with sigma of 0.02
 H10W-H58B
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O41) = Uanis(C40)
4.a Riding coordinates:
 N15(H15A,H15B,H15C), N15(H15D), N19(H19A,H19B,H19C), N19(H19D), N18(H18C,
 H18D), N18(H18E), N13(H13C,H13D), N13(H13E), N17(H17A,H17B), N17(H17C),
 N14(H14C), N14(H14D), N21(H21A,H21B), N21(H21C), N16(H16C), N16(H16D),
 N22(H22C,H22D,H22E), N22(H22F), N20(H20C,H20D,H20E), N20(H20F)
4.b Free rotating group:
 O7W(H7W), O5W(H5W), O16W(H16W), O9W(H9W), O10W(H10W), O6W(H6WA,H6WB),
 O8W(H8WA,H8WB), O2W(H2WA,H2WB), O12W(H12C,H12D), O11W(H11A,H11B), O1W(H1WA,
 H1WB), O17W(H17D,H17E), O13W(H13F,H13G), O4W(H4W), O15W(H15E,H15F), O3W(H3WA,
 H3WB), O14W(H14W)
4.c Rotating group:
 O29(H29A,H29B), O60(H60A,H60B), O28(H28A,H28B), O58(H58A,H58B)
4.d Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C44(H44A,H44B), C2(H2A,H2B), C24(H24A,H24B),
 C61(H61A,H61B), C59(H59C,H59D), C13(H13A,H13B), C20(H20A,H20B), C51(H51A,H51B),
  C22(H22A,H22B), C3(H3A,H3B), C23(H23A,H23B), C18(H18A,H18B), C47(H47A,H47B),
 C5(H5A,H5B), C41(H41A,H41B), C45(H45A,H45B), C26(H26A,H26B), C6(H6A,H6B),
 C16(H16A,H16B), C57(H57A,H57B), C30(H30C,H30D), C39(H39A,H39B), C43(H43A,H43B),
  C14(H14A,H14B), C55(H55A,H55B), C34(H34A,H34B), C12(H12A,H12B), C54(H54A,
 H54B), C53(H53A,H53B), C28(H28C,H28D), C49(H49A,H49B), C33(H33A,H33B),
 C35(H35A,H35B), C37(H37A,H37B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.81349(2) 0.73733(2) 0.06783(2) 0.01114(6) Uani 1 1 d . . . . .
La3 La 0.49971(2) 0.78820(2) 0.12239(2) 0.01427(7) Uani 1 1 d . . . . .
La4 La 0.25292(2) 0.48737(2) 0.33250(2) 0.01389(7) Uani 1 1 d . . . . .
La2 La 0.80856(2) 1.00369(2) 0.16155(2) 0.01449(7) Uani 1 1 d . . . . .
La5 La 0.41594(2) 0.75883(2) 0.41943(2) 0.01331(7) Uani 1 1 d . . . . .
La6 La 0.04744(2) 0.69634(2) 0.36724(2) 0.01572(7) Uani 1 1 d . . . . .
O21 O 0.6258(3) 0.7621(2) 0.06519(13) 0.0171(8) Uani 1 1 d . . . . .
O31 O 0.3535(2) 0.6254(2) 0.36678(12) 0.0145(7) Uani 1 1 d . . . . .
O22 O 0.6272(3) 0.9161(2) 0.12133(13) 0.0167(8) Uani 1 1 d . . . . .
O1 O 0.8351(2) 0.8678(2) 0.12311(12) 0.0144(7) Uani 1 1 d . . . . .
O51 O 0.2173(3) 0.7272(2) 0.42200(13) 0.0186(8) Uani 1 1 d . . . . .
O20 O 0.7047(3) 0.8108(2) 0.00567(13) 0.0183(8) Uani 1 1 d . . . . .
O52 O 0.1211(3) 0.5696(2) 0.37155(13) 0.0180(8) Uani 1 1 d . . . . .
O53 O 0.2038(3) 0.5009(2) 0.42181(13) 0.0221(9) Uani 1 1 d . . . . .
O32 O 0.2812(3) 0.6111(2) 0.28847(13) 0.0194(8) Uani 1 1 d . . . . .
O4 O 0.9309(3) 0.8398(2) 0.03174(13) 0.0159(8) Uani 1 1 d . . . . .
O2 O 0.8125(3) 0.7590(2) 0.16131(13) 0.0186(8) Uani 1 1 d . . . . .
O10 O 0.7054(3) 0.6222(2) 0.09961(13) 0.0183(8) Uani 1 1 d . . . . .
O33 O 0.3582(3) 0.7310(2) 0.32624(13) 0.0197(8) Uani 1 1 d . . . . .
O29 O 0.5694(3) 0.8500(2) 0.21132(13) 0.0214(8) Uani 1 1 d . . . . .
H29A H 0.614849 0.894298 0.211342 0.032 Uiso 1 1 d R U . . .
H29B H 0.604908 0.817911 0.227458 0.032 Uiso 1 1 d R U . . .
O44 O 0.5652(3) 0.7457(2) 0.37279(13) 0.0188(8) Uani 1 1 d . . . . .
O42 O 0.5110(3) 0.6596(2) 0.45946(13) 0.0196(8) Uani 1 1 d . . . . .
O3 O 0.8191(3) 0.8788(2) 0.20342(13) 0.0208(8) Uani 1 1 d . . . . .
O23 O 0.7090(3) 0.9937(2) 0.07361(13) 0.0215(9) Uani 1 1 d . . . . .
O14 O 0.9877(3) 1.0121(2) 0.20336(13) 0.0232(9) Uani 1 1 d . . . . .
O40 O 0.1103(3) 0.4930(2) 0.26552(14) 0.0223(9) Uani 1 1 d . . . . .
O26 O 0.4049(3) 0.8971(2) 0.13312(14) 0.0207(8) Uani 1 1 d . . . . .
O12 O 0.9270(3) 1.0336(2) 0.09951(13) 0.0192(8) Uani 1 1 d . . . . .
O48 O 0.3372(3) 0.8686(2) 0.38399(14) 0.0198(8) Uani 1 1 d . . . . .
O18 O 0.7009(3) 0.9904(2) 0.22986(14) 0.0240(9) Uani 1 1 d . . . . .
O30 O 0.5850(3) 0.6825(2) 0.15625(13) 0.0224(9) Uani 1 1 d D . . . .
H30A H 0.631(3) 0.660(3) 0.1359(18) 0.027 Uiso 1 1 d D U . . .
H30B H 0.585(4) 0.672(3) 0.1914(9) 0.027 Uiso 1 1 d D U . . .
O50 O 0.3121(3) 0.6909(2) 0.48439(14) 0.0262(9) Uani 1 1 d . . . . .
O5 O 1.0784(3) 0.8750(2) 0.00762(15) 0.0240(9) Uani 1 1 d . . . . .
O36 O 0.4067(3) 0.4873(2) 0.28933(14) 0.0220(9) Uani 1 1 d . . . . .
O8 O 0.7158(3) 0.6444(2) -0.00644(13) 0.0216(9) Uani 1 1 d . . . . .
O59 O 0.1586(3) 0.7982(3) 0.33120(17) 0.0318(11) Uani 1 1 d . . . . .
H59A H 0.211(5) 0.823(4) 0.344(3) 0.038 Uiso 1 1 d . U . . .
H59B H 0.154(5) 0.816(4) 0.306(3) 0.038 Uiso 1 1 d . U . . .
O60 O 0.0412(3) 0.6310(2) 0.27882(14) 0.0239(9) Uani 1 1 d . . . . .
H60A H 0.091344 0.596003 0.275063 0.036 Uiso 1 1 d R U . . .
H60B H 0.059859 0.668875 0.254513 0.036 Uiso 1 1 d R U . . .
O34 O 0.3961(3) 0.4628(2) 0.39464(13) 0.0193(8) Uani 1 1 d . . . . .
O56 O -0.0981(3) 0.5877(2) 0.36079(15) 0.0258(9) Uani 1 1 d . . . . .
O6 O 0.9907(3) 0.7476(2) 0.11561(13) 0.0189(8) Uani 1 1 d . . . . .
O38 O 0.1062(3) 0.3793(2) 0.34036(15) 0.0280(9) Uani 1 1 d . . . . .
O46 O 0.3950(3) 0.8590(2) 0.49021(14) 0.0238(9) Uani 1 1 d . . . . .
O24 O 0.4254(3) 0.6584(2) 0.07151(14) 0.0253(9) Uani 1 1 d . . . . .
O16 O 0.6945(3) 1.1062(2) 0.15644(15) 0.0254(9) Uani 1 1 d . . . . .
O45 O 0.6082(3) 0.7770(2) 0.30012(14) 0.0249(9) Uani 1 1 d . . . . .
N7 N 0.2374(3) 0.3961(3) 0.24190(17) 0.0197(10) Uani 1 1 d . . . . .
O7 O 1.0563(3) 0.7091(2) 0.18708(15) 0.0280(9) Uani 1 1 d . . . . .
O28 O 0.3859(3) 0.7352(2) 0.18134(14) 0.0251(9) Uani 1 1 d . . . . .
H28A H 0.316521 0.702079 0.165299 0.038 Uiso 1 1 d R U . . .
H28B H 0.359269 0.776985 0.203853 0.038 Uiso 1 1 d R U . . .
O54 O 0.0546(3) 0.8272(2) 0.41496(17) 0.0333(10) Uani 1 1 d . . . . .
N9 N 0.5381(3) 0.8936(3) 0.40194(16) 0.0166(9) Uani 1 1 d . . . . .
N10 N 0.5736(3) 0.8164(3) 0.49269(16) 0.0187(10) Uani 1 1 d . . . . .
N2 N 0.8889(3) 0.6008(2) 0.08081(16) 0.0168(9) Uani 1 1 d . . . . .
O11 O 0.6561(3) 0.4939(2) 0.10564(16) 0.0294(10) Uani 1 1 d . . . . .
N12 N 0.0539(3) 0.6364(3) 0.45803(16) 0.0178(10) Uani 1 1 d . . . . .
O15 O 1.0745(3) 0.9872(3) 0.27240(15) 0.0319(10) Uani 1 1 d . . . . .
O27 O 0.2682(3) 0.9487(2) 0.13528(17) 0.0322(10) Uani 1 1 d . . . . .
O58 O -0.0769(3) 0.7452(2) 0.30811(15) 0.0295(10) Uani 1 1 d . . . . .
H58A H -0.105766 0.794677 0.313140 0.044 Uiso 1 1 d R U . . .
H58B H -0.108883 0.719913 0.273922 0.044 Uiso 1 1 d DR U . . .
O25 O 0.3017(3) 0.5549(2) 0.05461(17) 0.0333(10) Uani 1 1 d . . . . .
O37 O 0.4649(3) 0.5138(3) 0.21950(15) 0.0416(12) Uani 1 1 d . . . . .
N1 N 0.9108(3) 0.6870(2) -0.00739(15) 0.0156(9) Uani 1 1 d . . . . .
O49 O 0.3332(3) 0.9962(2) 0.37869(17) 0.0337(10) Uani 1 1 d . . . . .
O13 O 1.0787(3) 1.0933(2) 0.09043(14) 0.0284(10) Uani 1 1 d . . . . .
O43 O 0.6492(3) 0.6276(2) 0.49708(18) 0.0378(12) Uani 1 1 d . . . . .
O17 O 0.6498(3) 1.2023(2) 0.11376(17) 0.0347(11) Uani 1 1 d . . . . .
N5 N 0.4834(3) 0.8577(3) 0.03516(16) 0.0194(10) Uani 1 1 d . . . . .
N8 N 0.2833(4) 0.3343(3) 0.33765(18) 0.0223(10) Uani 1 1 d . . . . .
O57 O -0.2569(3) 0.5374(2) 0.36041(18) 0.0357(11) Uani 1 1 d . . . . .
N3 N 0.8893(3) 1.1600(3) 0.15584(17) 0.0210(10) Uani 1 1 d . . . . .
N6 N 0.3058(3) 0.7649(3) 0.07162(16) 0.0173(10) Uani 1 1 d . . . . .
O47 O 0.3925(3) 0.8553(3) 0.57159(15) 0.0375(11) Uani 1 1 d . . . . .
O9 O 0.6752(3) 0.6477(3) -0.08856(15) 0.0396(12) Uani 1 1 d . . . . .
C27 C 0.6284(4) 0.7947(3) 0.02442(19) 0.0170(11) Uani 1 1 d . . . . .
C32 C 0.3300(4) 0.6566(3) 0.32586(19) 0.0148(11) Uani 1 1 d . . . . .
C1 C 0.8232(4) 0.8346(3) 0.16405(19) 0.0153(11) Uani 1 1 d . . . . .
N4 N 0.8737(3) 1.0966(3) 0.25217(16) 0.0206(10) Uani 1 1 d . . . . .
O19 O 0.6306(4) 1.0455(3) 0.28938(18) 0.0449(13) Uani 1 1 d . . . . .
C9 C 1.0048(4) 0.8255(3) 0.01203(18) 0.0140(10) Uani 1 1 d . . . . .
C62 C 0.2301(4) 0.7013(3) 0.46391(19) 0.0191(12) Uani 1 1 d . . . . .
N11 N -0.1085(3) 0.7224(3) 0.42016(18) 0.0270(11) Uani 1 1 d . . . . .
O35 O 0.5269(3) 0.4037(3) 0.40896(17) 0.0405(12) Uani 1 1 d . . . . .
C8 C 1.0069(4) 0.7404(3) -0.00591(19) 0.0158(11) Uani 1 1 d . . . . .
H8A H 1.025948 0.738055 -0.039666 0.019 Uiso 1 1 calc R U . . .
H8B H 1.058267 0.721532 0.016345 0.019 Uiso 1 1 calc R U . . .
C10 C 0.8074(4) 0.5318(3) 0.0743(2) 0.0169(11) Uani 1 1 d . . . . .
H10A H 0.830751 0.488411 0.091275 0.020 Uiso 1 1 calc R U . . .
H10B H 0.789026 0.512937 0.038449 0.020 Uiso 1 1 calc R U . . .
C11 C 0.7165(4) 0.5510(3) 0.09506(19) 0.0173(11) Uani 1 1 d . . . . .
C46 C 0.5974(4) 0.6764(3) 0.48318(19) 0.0187(12) Uani 1 1 d . . . . .
O55 O -0.0160(3) 0.9331(3) 0.4259(2) 0.0463(13) Uani 1 1 d . . . . .
C44 C 0.6348(4) 0.9107(3) 0.43566(19) 0.0170(11) Uani 1 1 d . . . . .
H44A H 0.667120 0.966149 0.434402 0.020 Uiso 1 1 calc R U . . .
H44B H 0.678845 0.875628 0.424068 0.020 Uiso 1 1 calc R U . . .
C2 C 0.9250(4) 0.6036(3) -0.0056(2) 0.0212(12) Uani 1 1 d . . . . .
H2A H 0.974112 0.592483 -0.027405 0.025 Uiso 1 1 calc R U . . .
H2B H 0.861463 0.567438 -0.018426 0.025 Uiso 1 1 calc R U . . .
C25 C 0.6327(4) 0.9497(3) 0.0817(2) 0.0187(11) Uani 1 1 d . . . . .
C60 C 0.1381(4) 0.5414(3) 0.4130(2) 0.0177(11) Uani 1 1 d . . . . .
C24 C 0.5402(4) 0.9389(3) 0.0434(2) 0.0259(14) Uani 1 1 d . . . . .
H24A H 0.496836 0.975118 0.054455 0.031 Uiso 1 1 calc R U . . .
H24B H 0.559609 0.954319 0.011486 0.031 Uiso 1 1 calc R U . . .
C61 C 0.1411(4) 0.6860(4) 0.4907(2) 0.0264(14) Uani 1 1 d . . . . .
H61A H 0.158074 0.658945 0.520304 0.032 Uiso 1 1 calc R U . . .
H61B H 0.123554 0.737166 0.502218 0.032 Uiso 1 1 calc R U . . .
C59 C 0.0710(4) 0.5538(3) 0.4513(2) 0.0206(12) Uani 1 1 d . . . . .
H59C H 0.006433 0.517738 0.441049 0.025 Uiso 1 1 calc R U . . .
H59D H 0.100884 0.539706 0.483575 0.025 Uiso 1 1 calc R U . . .
C42 C 0.3974(4) 0.4862(3) 0.2428(2) 0.0235(13) Uani 1 1 d . . . . .
C13 C 0.9378(5) 1.1731(3) 0.2470(2) 0.0255(13) Uani 1 1 d . . . . .
H13A H 1.005059 1.163861 0.242821 0.031 Uiso 1 1 calc R U . . .
H13B H 0.943500 1.209599 0.277778 0.031 Uiso 1 1 calc R U . . .
C20 C 0.7886(4) 1.1097(4) 0.2773(2) 0.0265(13) Uani 1 1 d . . . . .
H20A H 0.767940 1.159241 0.267788 0.032 Uiso 1 1 calc R U . . .
H20B H 0.810061 1.116899 0.313722 0.032 Uiso 1 1 calc R U . . .
C51 C 0.5549(4) 0.8752(3) 0.35031(19) 0.0174(11) Uani 1 1 d . . . . .
H51A H 0.610525 0.914708 0.343166 0.021 Uiso 1 1 calc R U . . .
H51B H 0.494920 0.879478 0.327360 0.021 Uiso 1 1 calc R U . . .
C22 C 0.3783(4) 0.8581(4) 0.0145(2) 0.0232(13) Uani 1 1 d . . . . .
H22A H 0.374385 0.867257 -0.020984 0.028 Uiso 1 1 calc R U . . .
H22B H 0.355287 0.902325 0.032440 0.028 Uiso 1 1 calc R U . . .
C3 C 0.9606(4) 0.5880(3) 0.0469(2) 0.0233(13) Uani 1 1 d . . . . .
H3A H 0.971633 0.532757 0.046502 0.028 Uiso 1 1 calc R U . . .
H3B H 1.024713 0.623502 0.059313 0.028 Uiso 1 1 calc R U . . .
C23 C 0.3111(4) 0.7817(4) 0.0189(2) 0.0248(13) Uani 1 1 d . . . . .
H23A H 0.243583 0.783331 0.002326 0.030 Uiso 1 1 calc R U . . .
H23B H 0.334840 0.737694 0.001127 0.030 Uiso 1 1 calc R U . . .
C18 C 0.8172(4) 1.1825(3) 0.1176(2) 0.0253(13) Uani 1 1 d . . . . .
H18A H 0.820418 1.154032 0.084960 0.030 Uiso 1 1 calc R U . . .
H18B H 0.834328 1.239982 0.115198 0.030 Uiso 1 1 calc R U . . .
C47 C 0.5267(4) 0.8130(3) 0.5385(2) 0.0237(13) Uani 1 1 d . . . . .
H47A H 0.573501 0.843891 0.566718 0.028 Uiso 1 1 calc R U . . .
H47B H 0.512514 0.757441 0.545898 0.028 Uiso 1 1 calc R U . . .
C5 C 0.8431(4) 0.6939(3) -0.05261(19) 0.0201(12) Uani 1 1 d . . . . .
H5A H 0.864191 0.666717 -0.081761 0.024 Uiso 1 1 calc R U . . .
H5B H 0.847404 0.750470 -0.057637 0.024 Uiso 1 1 calc R U . . .
C17 C 0.9990(4) 1.0919(3) 0.10684(19) 0.0187(12) Uani 1 1 d . . . . .
C7 C 1.0001(4) 0.6962(3) 0.1458(2) 0.0218(12) Uani 1 1 d . . . . .
O39 O 0.0565(4) 0.2851(3) 0.3872(2) 0.0597(16) Uani 1 1 d . . . . .
C41 C 0.2967(4) 0.4480(4) 0.2126(2) 0.0241(13) Uani 1 1 d . . . . .
H41A H 0.260049 0.489934 0.202231 0.029 Uiso 1 1 calc R U . . .
H41B H 0.307188 0.416819 0.182150 0.029 Uiso 1 1 calc R U . . .
C45 C 0.6461(4) 0.7637(3) 0.4938(2) 0.0202(12) Uani 1 1 d . . . . .
H45A H 0.687549 0.772683 0.526909 0.024 Uiso 1 1 calc R U . . .
H45B H 0.690264 0.776872 0.468744 0.024 Uiso 1 1 calc R U . . .
C29 C 0.3125(4) 0.8940(3) 0.1233(2) 0.0226(12) Uani 1 1 d . . . . .
C48 C 0.4313(4) 0.8455(3) 0.5334(2) 0.0232(13) Uani 1 1 d . . . . .
C26 C 0.5301(4) 0.8107(4) -0.0004(2) 0.0241(13) Uani 1 1 d . . . . .
H26A H 0.540926 0.839971 -0.029399 0.029 Uiso 1 1 calc R U . . .
H26B H 0.484971 0.759790 -0.012480 0.029 Uiso 1 1 calc R U . . .
C6 C 0.9376(4) 0.6142(3) 0.1323(2) 0.0189(12) Uani 1 1 d . . . . .
H6A H 0.980311 0.574317 0.138024 0.023 Uiso 1 1 calc R U . . .
H6B H 0.886411 0.606746 0.154586 0.023 Uiso 1 1 calc R U . . .
C31 C 0.3340(4) 0.6264(4) 0.0643(2) 0.0221(12) Uani 1 1 d . . . . .
C58 C -0.1839(4) 0.5921(4) 0.3708(2) 0.0260(13) Uani 1 1 d . . . . .
C16 C 0.9869(4) 1.1653(3) 0.1390(2) 0.0262(13) Uani 1 1 d . . . . .
H16A H 1.038822 1.174926 0.168570 0.031 Uiso 1 1 calc R U . . .
H16B H 0.997688 1.211456 0.119908 0.031 Uiso 1 1 calc R U . . .
C57 C -0.2003(4) 0.6687(3) 0.3973(2) 0.0232(13) Uani 1 1 d . . . . .
H57A H -0.237654 0.696458 0.373210 0.028 Uiso 1 1 calc R U . . .
H57B H -0.241678 0.655862 0.423546 0.028 Uiso 1 1 calc R U . . .
C30 C 0.2601(4) 0.6810(3) 0.0700(2) 0.0218(12) Uani 1 1 d . . . . .
H30C H 0.205174 0.667400 0.041859 0.026 Uiso 1 1 calc R U . . .
H30D H 0.231688 0.672852 0.101072 0.026 Uiso 1 1 calc R U . . .
C15 C 1.0045(4) 1.0132(3) 0.2501(2) 0.0250(13) Uani 1 1 d . . . . .
C4 C 0.7365(4) 0.6582(4) -0.0493(2) 0.0269(14) Uani 1 1 d . . . . .
C50 C 0.3768(4) 0.9407(3) 0.3878(2) 0.0213(12) Uani 1 1 d . . . . .
C52 C 0.5787(4) 0.7926(3) 0.3405(2) 0.0182(11) Uani 1 1 d . . . . .
C39 C 0.1330(4) 0.3779(3) 0.2173(2) 0.0264(13) Uani 1 1 d . . . . .
H39A H 0.100598 0.327076 0.227172 0.032 Uiso 1 1 calc R U . . .
H39B H 0.131924 0.370963 0.180864 0.032 Uiso 1 1 calc R U . . .
C56 C -0.0192(4) 0.8599(4) 0.4199(2) 0.0281(14) Uani 1 1 d . . . . .
C43 C 0.6210(4) 0.8984(3) 0.4890(2) 0.0201(12) Uani 1 1 d . . . . .
H43A H 0.686303 0.910599 0.510441 0.024 Uiso 1 1 calc R U . . .
H43B H 0.579354 0.935210 0.501144 0.024 Uiso 1 1 calc R U . . .
C14 C 0.9331(4) 1.0467(4) 0.2803(2) 0.0246(13) Uani 1 1 d . . . . .
H14A H 0.887752 1.002407 0.290702 0.030 Uiso 1 1 calc R U . . .
H14B H 0.971198 1.078656 0.310685 0.030 Uiso 1 1 calc R U . . .
C55 C -0.1195(4) 0.8070(3) 0.4182(2) 0.0259(13) Uani 1 1 d . . . . .
H55A H -0.151259 0.824387 0.446643 0.031 Uiso 1 1 calc R U . . .
H55B H -0.162969 0.811729 0.387152 0.031 Uiso 1 1 calc R U . . .
C19 C 0.7124(5) 1.1628(3) 0.1301(2) 0.0255(13) Uani 1 1 d . . . . .
C34 C 0.2773(4) 0.3223(3) 0.2461(2) 0.0255(13) Uani 1 1 d . . . . .
H34A H 0.350577 0.334595 0.249543 0.031 Uiso 1 1 calc R U . . .
H34B H 0.252678 0.285706 0.215354 0.031 Uiso 1 1 calc R U . . .
C12 C 0.8960(4) 1.2108(3) 0.2032(2) 0.0244(13) Uani 1 1 d . . . . .
H12A H 0.829172 1.220760 0.207710 0.029 Uiso 1 1 calc R U . . .
H12B H 0.938864 1.262391 0.201653 0.029 Uiso 1 1 calc R U . . .
C54 C -0.0388(4) 0.6387(4) 0.4805(2) 0.0248(13) Uani 1 1 d . . . . .
H54A H -0.089909 0.592631 0.465304 0.030 Uiso 1 1 calc R U . . .
H54B H -0.024882 0.634243 0.516553 0.030 Uiso 1 1 calc R U . . .
C53 C -0.0783(5) 0.7130(4) 0.4732(2) 0.0295(14) Uani 1 1 d . . . . .
H53A H -0.136276 0.713170 0.490941 0.035 Uiso 1 1 calc R U . . .
H53B H -0.026853 0.758900 0.488164 0.035 Uiso 1 1 calc R U . . .
C28 C 0.2483(4) 0.8173(3) 0.0959(2) 0.0242(13) Uani 1 1 d . . . . .
H28C H 0.212702 0.788434 0.119990 0.029 Uiso 1 1 calc R U . . .
H28D H 0.197993 0.831005 0.070471 0.029 Uiso 1 1 calc R U . . .
C49 C 0.4878(4) 0.9622(3) 0.4056(2) 0.0199(12) Uani 1 1 d . . . . .
H49A H 0.517543 1.002392 0.385453 0.024 Uiso 1 1 calc R U . . .
H49B H 0.499049 0.986101 0.440604 0.024 Uiso 1 1 calc R U . . .
C36 C 0.4403(4) 0.4053(3) 0.3891(2) 0.0226(12) Uani 1 1 d . . . . .
C40 C 0.0738(6) 0.4408(5) 0.2299(3) 0.0669(15) Uani 1 1 d . . . . .
C21 C 0.6998(5) 1.0424(4) 0.2648(2) 0.0265(13) Uani 1 1 d . . . . .
C33 C 0.2471(4) 0.2826(3) 0.2901(2) 0.0296(14) Uani 1 1 d . . . . .
H33A H 0.173896 0.268454 0.285984 0.035 Uiso 1 1 calc R U . . .
H33B H 0.274081 0.233064 0.291473 0.035 Uiso 1 1 calc R U . . .
O41 O -0.0099(4) 0.4349(3) 0.2063(2) 0.0669(15) Uani 1 1 d . . . . .
C35 C 0.3902(4) 0.3330(3) 0.3539(2) 0.0292(14) Uani 1 1 d . . . . .
H35A H 0.424479 0.330387 0.324294 0.035 Uiso 1 1 calc R U . . .
H35B H 0.396007 0.284952 0.370591 0.035 Uiso 1 1 calc R U . . .
C38 C 0.1216(5) 0.3250(4) 0.3671(3) 0.0351(16) Uani 1 1 d . . . . .
C37 C 0.2258(5) 0.3080(4) 0.3768(2) 0.0358(16) Uani 1 1 d . . . . .
H37A H 0.259358 0.335627 0.409427 0.043 Uiso 1 1 calc R U . . .
H37B H 0.222841 0.250461 0.378015 0.043 Uiso 1 1 calc R U . . .
N15 N 0.3460(4) 1.0648(3) 0.07858(18) 0.0306(12) Uani 1 1 d . . . . .
H15A H 0.327658 1.047421 0.045698 0.037 Uiso 1 1 d R U . . .
H15B H 0.322248 1.109901 0.085738 0.037 Uiso 1 1 d R U . . .
H15C H 0.413318 1.074921 0.085738 0.037 Uiso 1 1 d R U . . .
H15D H 0.320208 1.026181 0.097478 0.037 Uiso 1 1 d R U . . .
N19 N -0.0438(5) 0.3828(3) 0.1064(2) 0.0479(17) Uani 1 1 d . . . . .
H19A H -0.043174 0.424944 0.088507 0.057 Uiso 1 1 d R U . . .
H19B H 0.004496 0.355844 0.098797 0.057 Uiso 1 1 d R U . . .
H19C H -0.103944 0.350124 0.098797 0.057 Uiso 1 1 d R U . . .
H19D H -0.032314 0.400454 0.140167 0.057 Uiso 1 1 d R U . . .
N18 N 0.0910(5) 0.1465(3) 0.4260(2) 0.0439(15) Uani 1 1 d . . . . .
H18C H 0.089181 0.108348 0.400469 0.053 Uiso 1 1 d R U . . .
H18D H 0.151741 0.155818 0.444979 0.053 Uiso 1 1 d R U . . .
H18E H 0.078871 0.192768 0.413229 0.053 Uiso 1 1 d R U . . .
N13 N 1.2271(4) 1.1497(3) 0.1672(2) 0.0440(16) Uani 1 1 d . . . . .
H13C H 1.283766 1.167825 0.154914 0.053 Uiso 1 1 d R U . . .
H13D H 1.237086 1.110055 0.186114 0.053 Uiso 1 1 d R U . . .
H13E H 1.176316 1.130545 0.140954 0.053 Uiso 1 1 d R U . . .
N17 N 0.1471(5) 0.5055(4) 0.1154(2) 0.0556(18) Uani 1 1 d . . . . .
H17A H 0.166205 0.469068 0.134946 0.067 Uiso 1 1 d R U . . .
H17B H 0.137955 0.548408 0.134946 0.067 Uiso 1 1 d R U . . .
H17C H 0.195845 0.521038 0.095966 0.067 Uiso 1 1 d R U . . .
N14 N 0.5673(5) 1.1797(4) 0.3276(3) 0.074(2) Uani 1 1 d . . . . .
H14C H 0.619788 1.212412 0.346632 0.088 Uiso 1 1 d R U . . .
H14D H 0.587858 1.134732 0.314432 0.088 Uiso 1 1 d R U . . .
N21 N -0.0855(6) 1.0660(4) 0.4545(3) 0.071(2) Uani 1 1 d . . . . .
H21A H -0.134869 1.053006 0.473024 0.086 Uiso 1 1 d R U . . .
H21B H -0.035639 1.102056 0.473024 0.086 Uiso 1 1 d R U . . .
H21C H -0.061359 1.020806 0.444774 0.086 Uiso 1 1 d R U . . .
N16 N 0.6172(8) 0.7757(4) -0.1268(2) 0.097(3) Uani 1 1 d . . . . .
H16C H 0.559353 0.783243 -0.116271 0.116 Uiso 1 1 d R U . . .
H16D H 0.636953 0.731823 -0.113891 0.116 Uiso 1 1 d R U . . .
N22 N 0.2083(5) 0.8528(6) 0.5934(3) 0.107(4) Uani 1 1 d . . . . .
H22C H 0.164327 0.846134 0.564840 0.128 Uiso 1 1 d R U . . .
H22D H 0.192987 0.811744 0.611511 0.128 Uiso 1 1 d R U . . .
H22E H 0.205087 0.899004 0.611511 0.128 Uiso 1 1 d R U . . .
H22F H 0.272077 0.854574 0.585700 0.128 Uiso 1 1 d R U . . .
N20 N -0.0801(5) 0.4338(4) 0.3187(3) 0.073(2) Uani 1 1 d . . . . .
H20C H -0.090791 0.431624 0.284911 0.088 Uiso 1 1 d R U . . .
H20D H -0.018071 0.424634 0.328711 0.088 Uiso 1 1 d R U . . .
H20E H -0.125711 0.396434 0.328711 0.088 Uiso 1 1 d R U . . .
H20F H -0.085871 0.483664 0.332591 0.088 Uiso 1 1 d R U . . .
O7W O 0.2208(3) 0.6306(2) 0.19385(13) 0.0231(9) Uani 1 1 d G . . . .
H7W H 0.234132 0.626179 0.225381 0.028 Uiso 1 1 d G U . . .
O5W O 0.3403(3) 0.8290(2) 0.25608(14) 0.0231(9) Uani 1 1 d G . . . .
H5W H 0.280554 0.839356 0.254677 0.035 Uiso 1 1 d G U . . .
O16W O 0.6155(3) 0.6352(2) 0.25182(14) 0.0259(9) Uani 1 1 d G . . . .
H16W H 0.609590 0.676794 0.270940 0.039 Uiso 1 1 d G U . . .
O9W O -0.1942(3) 0.8541(3) 0.29636(15) 0.0276(9) Uani 1 1 d G . . . .
H9W H -0.254175 0.827963 0.295331 0.041 Uiso 1 1 d G U . . .
O10W O -0.1911(3) 0.6556(3) 0.22964(14) 0.0281(9) Uani 1 1 d G . . . .
H10W H -0.251253 0.651435 0.236554 0.042 Uiso 1 1 d DG U . . .
O6W O 0.4605(4) 0.4957(3) 0.11432(19) 0.0468(13) Uani 1 1 d G . . . .
H6WA H 0.452854 0.505059 0.145271 0.070 Uiso 1 1 d G U . . .
H6WB H 0.427395 0.448046 0.105138 0.070 Uiso 1 1 d G U . . .
O8W O 0.1428(3) 0.8510(3) 0.23718(16) 0.0306(10) Uani 1 1 d G . . . .
H8WA H 0.106717 0.887527 0.239111 0.046 Uiso 1 1 d G U . . .
H8WB H 0.102575 0.809940 0.220875 0.046 Uiso 1 1 d G U . . .
O2W O 0.0606(3) 0.9183(3) 0.12794(16) 0.0369(11) Uani 1 1 d G . . . .
H2WA H 0.047994 0.942929 0.154886 0.055 Uiso 1 1 d G U . . .
H2WB H 0.028385 0.933704 0.102096 0.055 Uiso 1 1 d G U . . .
O12W O -0.2180(3) 1.0788(3) 0.52200(17) 0.0371(11) Uani 1 1 d G . . . .
H12C H -0.183277 1.113137 0.545808 0.056 Uiso 1 1 d G U . . .
H12D H -0.266960 1.101202 0.510741 0.056 Uiso 1 1 d G U . . .
O11W O -0.4454(3) 0.5770(3) 0.36318(18) 0.0384(11) Uani 1 1 d G . . . .
H11A H -0.388583 0.561358 0.364379 0.058 Uiso 1 1 d G U . . .
H11B H -0.481198 0.550143 0.336641 0.058 Uiso 1 1 d G U . . .
O1W O 0.1587(4) 1.0345(3) 0.00334(18) 0.0445(12) Uani 1 1 d G . . . .
H1WA H 0.131281 0.986001 0.005638 0.067 Uiso 1 1 d G U . . .
H1WB H 0.193682 1.030722 -0.020755 0.067 Uiso 1 1 d G U . . .
O17W O 0.5192(4) 0.5796(3) -0.00034(18) 0.0482(14) Uani 1 1 d G . . . .
H17D H 0.576953 0.603173 -0.005709 0.072 Uiso 1 1 d G U . . .
H17E H 0.500655 0.606015 0.024251 0.072 Uiso 1 1 d G U . . .
O13W O 0.6215(4) 0.4661(3) 0.50499(19) 0.0484(13) Uani 1 1 d G . . . .
H13F H 0.628911 0.517429 0.506607 0.073 Uiso 1 1 d G U . . .
H13G H 0.595957 0.449595 0.474262 0.073 Uiso 1 1 d G U . . .
O4W O 0.3667(4) 1.1275(3) 0.3309(2) 0.0534(15) Uani 1 1 d G . . . .
H4W H 0.361777 1.085040 0.346125 0.064 Uiso 1 1 d G U . . .
O15W O 0.1357(4) 0.0084(4) 0.3774(2) 0.0574(15) Uani 1 1 d G . . . .
H15E H 0.100865 -0.032788 0.386929 0.086 Uiso 1 1 d G U . . .
H15F H 0.196206 -0.000289 0.381518 0.086 Uiso 1 1 d G U . . .
O3W O 1.2626(4) 1.0544(4) 0.2400(2) 0.0585(15) Uani 1 1 d G . . . .
H3WA H 1.287543 1.070094 0.270880 0.088 Uiso 1 1 d G U . . .
H3WB H 1.203029 1.029391 0.241309 0.088 Uiso 1 1 d G U . . .
O14W O 0.1409(6) 0.7160(7) 0.6239(4) 0.156(4) Uani 1 1 d G . . . .
H14W H 0.076715 0.710724 0.617985 0.234 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O21 2.695(3) . ?
La1 O1 2.549(3) . ?
La1 O20 2.664(4) . ?
La1 O4 2.546(3) . ?
La1 O2 2.548(3) . ?
La1 O10 2.562(3) . ?
La1 O8 2.549(4) . ?
La1 O6 2.593(3) . ?
La1 N2 2.764(4) . ?
La1 N1 2.754(4) . ?
La1 C27 3.034(5) . ?
La1 C1 2.966(5) . ?
La3 O21 2.556(4) . ?
La3 O22 2.587(3) . ?
La3 O29 2.560(4) . ?
La3 O26 2.484(4) . ?
La3 O30 2.511(4) . ?
La3 O24 2.513(4) . ?
La3 O28 2.516(4) . ?
La3 N5 2.757(4) . ?
La3 N6 2.801(4) . ?
La4 O31 2.576(3) . ?
La4 O52 2.754(4) . ?
La4 O53 2.616(4) . ?
La4 O32 2.537(3) . ?
La4 O40 2.530(4) . ?
La4 O36 2.563(4) . ?
La4 O34 2.551(4) . ?
La4 O38 2.558(4) . ?
La4 N7 2.777(4) . ?
La4 N8 2.756(4) . ?
La4 C32 2.964(5) . ?
La4 C60 3.045(6) . ?
La2 O22 2.738(3) . ?
La2 O1 2.588(4) . ?
La2 O3 2.542(4) . ?
La2 O23 2.583(3) . ?
La2 O14 2.564(4) . ?
La2 O12 2.531(4) . ?
La2 O18 2.535(4) . ?
La2 O16 2.562(4) . ?
La2 N3 2.765(4) . ?
La2 C1 2.964(5) . ?
La2 N4 2.782(4) . ?
La2 C25 3.007(5) . ?
La5 O31 2.558(3) . ?
La5 O51 2.722(4) . ?
La5 O33 2.543(3) . ?
La5 O44 2.594(4) . ?
La5 O42 2.561(4) . ?
La5 O48 2.539(4) . ?
La5 O50 2.652(4) . ?
La5 O46 2.556(4) . ?
La5 N9 2.750(4) . ?
La5 N10 2.744(4) . ?
La5 C32 2.961(5) . ?
La5 C62 3.038(5) . ?
La6 O51 2.562(4) . ?
La6 O52 2.569(4) . ?
La6 O59 2.491(4) . ?
La6 O60 2.557(4) . ?
La6 O56 2.485(4) . ?
La6 O54 2.486(4) . ?
La6 N12 2.763(4) . ?
La6 O58 2.505(4) . ?
La6 N11 2.823(5) . ?
O21 C27 1.291(6) . ?
O31 C32 1.309(6) . ?
O22 C25 1.276(6) . ?
O1 C1 1.315(6) . ?
O51 C62 1.266(6) . ?
O20 C27 1.233(6) . ?
O52 C60 1.279(6) . ?
O53 C60 1.248(6) . ?
O32 C32 1.271(6) . ?
O4 C9 1.265(6) . ?
O2 C1 1.282(6) . ?
O10 C11 1.260(6) . ?
O33 C32 1.276(6) . ?
O29 H29A 0.9041 . ?
O29 H29B 0.9042 . ?
O44 C52 1.257(6) . ?
O42 C46 1.258(6) . ?
O3 C1 1.275(6) . ?
O23 C25 1.248(6) . ?
O14 C15 1.265(6) . ?
O40 C40 1.256(8) . ?
O26 C29 1.262(6) . ?
O12 C17 1.273(6) . ?
O48 C50 1.261(6) . ?
O18 C21 1.256(7) . ?
O30 H30A 0.99(2) . ?
O30 H30B 0.989(19) . ?
O50 C62 1.246(6) . ?
O5 C9 1.240(6) . ?
O36 C42 1.257(6) . ?
O8 C4 1.273(7) . ?
O59 H59A 0.80(7) . ?
O59 H59B 0.79(7) . ?
O60 H60A 1.0028 . ?
O60 H60B 0.9979 . ?
O34 C36 1.259(7) . ?
O56 C58 1.266(7) . ?
O6 C7 1.273(6) . ?
O38 C38 1.265(7) . ?
O46 C48 1.275(6) . ?
O24 C31 1.274(6) . ?
O16 C19 1.272(6) . ?
O45 C52 1.248(6) . ?
N7 C41 1.471(7) . ?
N7 C39 1.482(7) . ?
N7 C34 1.477(7) . ?
O7 C7 1.262(7) . ?
O28 H28A 1.0497 . ?
O28 H28B 1.0513 . ?
O54 C56 1.263(7) . ?
N9 C44 1.491(6) . ?
N9 C51 1.474(7) . ?
N9 C49 1.474(7) . ?
N10 C47 1.482(7) . ?
N10 C45 1.462(7) . ?
N10 C43 1.474(7) . ?
N2 C10 1.476(6) . ?
N2 C3 1.472(7) . ?
N2 C6 1.459(7) . ?
O11 C11 1.259(6) . ?
N12 C61 1.490(7) . ?
N12 C59 1.483(7) . ?
N12 C54 1.497(7) . ?
O15 C15 1.244(7) . ?
O27 C29 1.252(7) . ?
O58 H58A 1.0081 . ?
O58 H58B 1.0069 . ?
O25 C31 1.231(7) . ?
O37 C42 1.249(7) . ?
N1 C8 1.478(6) . ?
N1 C2 1.490(6) . ?
N1 C5 1.475(6) . ?
O49 C50 1.241(7) . ?
O13 C17 1.240(7) . ?
O43 C46 1.247(6) . ?
O17 C19 1.250(7) . ?
N5 C24 1.469(7) . ?
N5 C22 1.491(6) . ?
N5 C26 1.490(7) . ?
N8 C33 1.485(7) . ?
N8 C35 1.492(7) . ?
N8 C37 1.470(8) . ?
O57 C58 1.244(7) . ?
N3 C18 1.471(7) . ?
N3 C16 1.472(7) . ?
N3 C12 1.481(7) . ?
N6 C23 1.500(7) . ?
N6 C30 1.473(7) . ?
N6 C28 1.472(7) . ?
O47 C48 1.245(7) . ?
O9 C4 1.255(7) . ?
C27 C26 1.518(7) . ?
N4 C13 1.490(7) . ?
N4 C20 1.477(7) . ?
N4 C14 1.481(7) . ?
O19 C21 1.243(7) . ?
C9 C8 1.512(7) . ?
C62 C61 1.509(7) . ?
N11 C57 1.468(7) . ?
N11 C55 1.497(7) . ?
N11 C53 1.483(7) . ?
O35 C36 1.255(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.520(7) . ?
C46 C45 1.529(7) . ?
O55 C56 1.252(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.521(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.515(8) . ?
C25 C24 1.516(7) . ?
C60 C59 1.511(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C59 H59C 0.9900 . ?
C59 H59D 0.9900 . ?
C42 C41 1.534(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.507(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.522(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.523(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.504(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.521(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.513(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.517(7) . ?
C17 C16 1.523(8) . ?
C7 C6 1.516(7) . ?
O39 C38 1.253(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C29 C28 1.536(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C31 C30 1.517(8) . ?
C58 C57 1.515(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C15 C14 1.519(8) . ?
C50 C49 1.521(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.509(9) . ?
C56 C55 1.521(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.505(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.495(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C36 C35 1.511(8) . ?
C40 O41 1.233(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C38 C37 1.514(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
N15 H15A 0.9099 . ?
N15 H15B 0.9097 . ?
N15 H15C 0.9100 . ?
N15 H15D 0.9298 . ?
N19 H19A 0.9105 . ?
N19 H19B 0.9106 . ?
N19 H19C 0.9105 . ?
N19 H19D 0.9295 . ?
N18 H18C 0.9104 . ?
N18 H18D 0.9100 . ?
N18 H18E 0.9302 . ?
N13 H13C 0.9103 . ?
N13 H13D 0.9097 . ?
N13 H13E 0.9298 . ?
N17 H17A 0.9099 . ?
N17 H17B 0.9095 . ?
N17 H17C 0.9304 . ?
N14 H14C 0.9099 . ?
N14 H14D 0.9304 . ?
N21 H21A 0.9102 . ?
N21 H21B 0.9100 . ?
N21 H21C 0.9302 . ?
N16 H16C 0.9098 . ?
N16 H16D 0.9297 . ?
N22 H22C 0.9101 . ?
N22 H22D 0.9101 . ?
N22 H22E 0.9105 . ?
N22 H22F 0.9302 . ?
N20 H20C 0.9101 . ?
N20 H20D 0.9099 . ?
N20 H20E 0.9100 . ?
N20 H20F 0.9301 . ?
O7W H7W 0.8690 . ?
O5W H5W 0.8715 . ?
O16W H16W 0.8711 . ?
O9W H9W 0.8705 . ?
O10W H10W 0.8699 . ?
O6W H6WA 0.8694 . ?
O6W H6WB 0.8700 . ?
O8W H8WA 0.8695 . ?
O8W H8WB 0.8700 . ?
O2W H2WA 0.8691 . ?
O2W H2WB 0.8699 . ?
O12W H12C 0.8716 . ?
O12W H12D 0.8702 . ?
O11W H11A 0.8700 . ?
O11W H11B 0.8691 . ?
O1W H1WA 0.8696 . ?
O1W H1WB 0.8706 . ?
O17W H17D 0.8700 . ?
O17W H17E 0.8693 . ?
O13W H13F 0.8705 . ?
O13W H13G 0.8698 . ?
O4W H4W 0.8696 . ?
O15W H15E 0.8690 . ?
O15W H15F 0.8702 . ?
O3W H3WA 0.8687 . ?
O3W H3WB 0.8698 . ?
O14W H14W 0.8699 . ?

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
O21 La1 N2 129.58(11) . . ?
O21 La1 N1 130.37(12) . . ?
O21 La1 C27 25.17(11) . . ?
O21 La1 C1 77.67(12) . . ?
O1 La1 O21 77.27(11) . . ?
O1 La1 O20 82.56(11) . . ?
O1 La1 O10 113.35(11) . . ?
O1 La1 O8 148.29(12) . . ?
O1 La1 O6 78.25(11) . . ?
O1 La1 N2 131.98(12) . . ?
O1 La1 N1 132.98(11) . . ?
O1 La1 C27 80.70(13) . . ?
O1 La1 C1 26.22(12) . . ?
O20 La1 O21 48.93(10) . . ?
O20 La1 N2 145.41(12) . . ?
O20 La1 N1 91.24(12) . . ?
O20 La1 C27 23.88(12) . . ?
O20 La1 C1 101.90(13) . . ?
O4 La1 O21 115.97(11) . . ?
O4 La1 O1 72.50(11) . . ?
O4 La1 O20 71.93(11) . . ?
O4 La1 O2 116.29(11) . . ?
O4 La1 O10 173.39(11) . . ?
O4 La1 O8 105.76(11) . . ?
O4 La1 O6 71.60(11) . . ?
O4 La1 N2 112.39(12) . . ?
O4 La1 N1 61.39(12) . . ?
O4 La1 C27 94.16(12) . . ?
O4 La1 C1 95.31(12) . . ?
O2 La1 O21 82.07(11) . . ?
O2 La1 O1 51.67(11) . . ?
O2 La1 O20 120.67(12) . . ?
O2 La1 O10 67.58(11) . . ?
O2 La1 O8 137.69(11) . . ?
O2 La1 O6 69.53(12) . . ?
O2 La1 N2 89.17(12) . . ?
O2 La1 N1 146.60(12) . . ?
O2 La1 C27 103.35(13) . . ?
O2 La1 C1 25.47(12) . . ?
O10 La1 O21 69.27(11) . . ?
O10 La1 O20 111.23(11) . . ?
O10 La1 O6 105.99(11) . . ?
O10 La1 N2 61.59(12) . . ?
O10 La1 N1 112.30(12) . . ?
O10 La1 C27 89.96(13) . . ?
O10 La1 C1 89.74(13) . . ?
O8 La1 O21 75.40(12) . . ?
O8 La1 O20 67.40(12) . . ?
O8 La1 O10 71.06(11) . . ?
O8 La1 O6 132.27(12) . . ?
O8 La1 N2 78.80(13) . . ?
O8 La1 N1 60.52(12) . . ?
O8 La1 C27 67.74(13) . . ?
O8 La1 C1 151.09(13) . . ?
O6 La1 O21 150.27(11) . . ?
O6 La1 O20 142.43(11) . . ?
O6 La1 N2 60.60(12) . . ?
O6 La1 N1 79.13(12) . . ?
O6 La1 C27 157.35(13) . . ?
O6 La1 C1 72.91(13) . . ?
N2 La1 C27 141.98(13) . . ?
N2 La1 C1 111.48(14) . . ?
N1 La1 N2 64.86(13) . . ?
N1 La1 C27 110.04(13) . . ?
N1 La1 C1 148.37(13) . . ?
C1 La1 C27 91.58(14) . . ?
O21 La3 O22 69.88(12) . . ?
O21 La3 O29 116.73(11) . . ?
O21 La3 N5 65.01(12) . . ?
O21 La3 N6 112.66(12) . . ?
O22 La3 N5 64.69(12) . . ?
O22 La3 N6 122.44(11) . . ?
O29 La3 O22 69.76(11) . . ?
O29 La3 N5 129.97(13) . . ?
O29 La3 N6 129.88(13) . . ?
O26 La3 O21 132.77(11) . . ?
O26 La3 O22 75.33(11) . . ?
O26 La3 O29 77.91(12) . . ?
O26 La3 O30 151.30(12) . . ?
O26 La3 O24 122.46(12) . . ?
O26 La3 O28 78.82(12) . . ?
O26 La3 N5 71.74(13) . . ?
O26 La3 N6 62.43(13) . . ?
O30 La3 O21 72.93(11) . . ?
O30 La3 O22 110.29(12) . . ?
O30 La3 O29 78.03(12) . . ?
O30 La3 O24 71.39(13) . . ?
O30 La3 O28 78.47(12) . . ?
O30 La3 N5 136.70(13) . . ?
O30 La3 N6 125.76(13) . . ?
O24 La3 O21 74.52(12) . . ?
O24 La3 O22 141.55(12) . . ?
O24 La3 O29 142.47(12) . . ?
O24 La3 O28 82.62(13) . . ?
O24 La3 N5 87.54(13) . . ?
O24 La3 N6 60.09(13) . . ?
O28 La3 O21 147.78(12) . . ?
O28 La3 O22 135.83(12) . . ?
O28 La3 O29 70.19(12) . . ?
O28 La3 N5 137.13(13) . . ?
O28 La3 N6 72.98(12) . . ?
N5 La3 N6 66.03(12) . . ?
O31 La4 O52 74.22(11) . . ?
O31 La4 O53 79.51(11) . . ?
O31 La4 N7 132.06(12) . . ?
O31 La4 N8 134.91(12) . . ?
O31 La4 C32 26.14(12) . . ?
O31 La4 C60 77.10(12) . . ?
O52 La4 N7 131.00(12) . . ?
O52 La4 N8 131.93(13) . . ?
O52 La4 C32 74.30(12) . . ?
O52 La4 C60 24.84(12) . . ?
O53 La4 O52 48.72(11) . . ?
O53 La4 N7 148.41(13) . . ?
O53 La4 N8 93.54(13) . . ?
O53 La4 C32 98.61(13) . . ?
O53 La4 C60 23.97(12) . . ?
O32 La4 O31 51.29(11) . . ?
O32 La4 O52 80.06(11) . . ?
O32 La4 O53 118.09(12) . . ?
O32 La4 O36 71.23(12) . . ?
O32 La4 O34 117.46(11) . . ?
O32 La4 O38 136.89(12) . . ?
O32 La4 N7 89.24(12) . . ?
O32 La4 N8 146.95(13) . . ?
O32 La4 C32 25.22(12) . . ?
O32 La4 C60 100.68(13) . . ?
O40 La4 O31 112.69(11) . . ?
O40 La4 O52 70.34(11) . . ?
O40 La4 O53 112.39(12) . . ?
O40 La4 O32 67.38(12) . . ?
O40 La4 O36 106.72(12) . . ?
O40 La4 O34 172.28(12) . . ?
O40 La4 O38 70.89(12) . . ?
O40 La4 N7 61.49(13) . . ?
O40 La4 N8 111.11(13) . . ?
O40 La4 C32 88.95(13) . . ?
O40 La4 C60 91.04(13) . . ?
O36 La4 O31 79.53(11) . . ?
O36 La4 O52 149.37(11) . . ?
O36 La4 O53 140.30(12) . . ?
O36 La4 N7 60.40(12) . . ?
O36 La4 N8 78.29(13) . . ?
O36 La4 C32 75.17(13) . . ?
O36 La4 C60 154.78(13) . . ?
O34 La4 O31 74.33(11) . . ?
O34 La4 O52 115.72(11) . . ?
O34 La4 O53 71.33(11) . . ?
O34 La4 O36 70.71(12) . . ?
O34 La4 O38 105.23(12) . . ?
O34 La4 N7 111.65(13) . . ?
O34 La4 N8 61.42(13) . . ?
O34 La4 C32 97.25(13) . . ?
O34 La4 C60 93.78(13) . . ?
O38 La4 O31 146.46(12) . . ?
O38 La4 O52 76.25(12) . . ?
O38 La4 O53 69.12(12) . . ?
O38 La4 O36 132.87(13) . . ?
O38 La4 N7 80.14(13) . . ?
O38 La4 N8 60.92(14) . . ?
O38 La4 C32 148.58(14) . . ?
O38 La4 C60 69.42(13) . . ?
N7 La4 C32 111.75(13) . . ?
N7 La4 C60 144.67(13) . . ?
N8 La4 N7 64.21(13) . . ?
N8 La4 C32 150.47(14) . . ?
N8 La4 C60 112.37(14) . . ?
C32 La4 C60 87.70(14) . . ?
O22 La2 N3 130.68(12) . . ?
O22 La2 C1 72.61(12) . . ?
O22 La2 N4 131.77(12) . . ?
O22 La2 C25 25.11(12) . . ?
O1 La2 O22 71.69(11) . . ?
O1 La2 N3 135.47(12) . . ?
O1 La2 C1 26.30(12) . . ?
O1 La2 N4 135.23(12) . . ?
O1 La2 C25 75.73(13) . . ?
O3 La2 O22 80.91(11) . . ?
O3 La2 O1 51.43(11) . . ?
O3 La2 O23 119.65(12) . . ?
O3 La2 O14 71.59(12) . . ?
O3 La2 O16 137.27(12) . . ?
O3 La2 N3 147.77(13) . . ?
O3 La2 C1 25.32(12) . . ?
O3 La2 N4 90.69(12) . . ?
O3 La2 C25 102.19(13) . . ?
O23 La2 O22 49.28(10) . . ?
O23 La2 O1 78.72(11) . . ?
O23 La2 N3 90.74(12) . . ?
O23 La2 C1 98.56(13) . . ?
O23 La2 N4 146.01(13) . . ?
O23 La2 C25 24.32(12) . . ?
O14 La2 O22 150.39(11) . . ?
O14 La2 O1 82.46(12) . . ?
O14 La2 O23 139.58(12) . . ?
O14 La2 N3 78.22(13) . . ?
O14 La2 C1 77.81(13) . . ?
O14 La2 N4 60.87(13) . . ?
O14 La2 C25 155.53(14) . . ?
O12 La2 O22 114.62(11) . . ?
O12 La2 O1 74.12(11) . . ?
O12 La2 O3 115.81(12) . . ?
O12 La2 O23 70.57(11) . . ?
O12 La2 O14 69.99(12) . . ?
O12 La2 O18 172.70(12) . . ?
O12 La2 O16 106.50(12) . . ?
O12 La2 N3 61.64(12) . . ?
O12 La2 C1 96.89(13) . . ?
O12 La2 N4 111.76(12) . . ?
O12 La2 C25 93.15(13) . . ?
O18 La2 O22 71.72(12) . . ?
O18 La2 O1 112.15(11) . . ?
O18 La2 O3 67.87(12) . . ?
O18 La2 O23 113.70(12) . . ?
O18 La2 O14 106.48(12) . . ?
O18 La2 O16 70.81(12) . . ?
O18 La2 N3 111.70(13) . . ?
O18 La2 C1 88.43(13) . . ?
O18 La2 N4 61.27(13) . . ?
O18 La2 C25 92.11(14) . . ?
O16 La2 O22 76.28(11) . . ?
O16 La2 O1 144.37(12) . . ?
O16 La2 O23 68.61(13) . . ?
O16 La2 O14 132.11(12) . . ?
O16 La2 N3 60.79(13) . . ?
O16 La2 C1 146.79(13) . . ?
O16 La2 N4 78.75(13) . . ?
O16 La2 C25 68.65(14) . . ?
N3 La2 C1 152.26(14) . . ?
N3 La2 N4 64.34(13) . . ?
N3 La2 C25 109.99(14) . . ?
C1 La2 C25 87.15(14) . . ?
N4 La2 C1 114.29(13) . . ?
N4 La2 C25 143.60(14) . . ?
O31 La5 O51 74.84(11) . . ?
O31 La5 O44 78.73(11) . . ?
O31 La5 O42 73.41(11) . . ?
O31 La5 O50 83.21(12) . . ?
O31 La5 N9 131.63(12) . . ?
O31 La5 N10 134.22(12) . . ?
O31 La5 C32 26.15(12) . . ?
O31 La5 C62 79.68(13) . . ?
O51 La5 N9 131.24(12) . . ?
O51 La5 N10 131.52(12) . . ?
O51 La5 C32 74.82(12) . . ?
O51 La5 C62 24.61(12) . . ?
O33 La5 O31 51.31(11) . . ?
O33 La5 O51 82.01(11) . . ?
O33 La5 O44 69.76(12) . . ?
O33 La5 O42 116.57(12) . . ?
O33 La5 O50 121.74(12) . . ?
O33 La5 O46 136.76(12) . . ?
O33 La5 N9 88.36(12) . . ?
O33 La5 N10 145.65(13) . . ?
O33 La5 C32 25.37(12) . . ?
O33 La5 C62 103.42(13) . . ?
O44 La5 O51 149.61(11) . . ?
O44 La5 O50 141.89(12) . . ?
O44 La5 N9 60.79(12) . . ?
O44 La5 N10 78.30(12) . . ?
O44 La5 C32 74.84(13) . . ?
O44 La5 C62 156.39(13) . . ?
O42 La5 O51 114.00(11) . . ?
O42 La5 O44 71.44(11) . . ?
O42 La5 O50 71.34(12) . . ?
O42 La5 N9 113.03(12) . . ?
O42 La5 N10 61.89(12) . . ?
O42 La5 C32 96.76(13) . . ?
O42 La5 C62 93.29(13) . . ?
O48 La5 O31 112.13(11) . . ?
O48 La5 O51 70.75(11) . . ?
O48 La5 O33 67.20(12) . . ?
O48 La5 O44 106.58(12) . . ?
O48 La5 O42 173.88(11) . . ?
O48 La5 O50 111.27(12) . . ?
O48 La5 O46 70.24(12) . . ?
O48 La5 N9 61.54(12) . . ?
O48 La5 N10 112.17(12) . . ?
O48 La5 C32 88.17(13) . . ?
O48 La5 C62 90.34(13) . . ?
O50 La5 O51 48.59(11) . . ?
O50 La5 N9 145.14(13) . . ?
O50 La5 N10 91.26(12) . . ?
O50 La5 C32 101.79(13) . . ?
O50 La5 C62 24.09(12) . . ?
O46 La5 O31 148.90(12) . . ?
O46 La5 O51 77.23(12) . . ?
O46 La5 O44 131.56(12) . . ?
O46 La5 O42 106.50(12) . . ?
O46 La5 O50 68.04(12) . . ?
O46 La5 N9 77.97(13) . . ?
O46 La5 N10 60.81(13) . . ?
O46 La5 C32 149.10(13) . . ?
O46 La5 C62 69.24(14) . . ?
N9 La5 C32 111.55(13) . . ?
N9 La5 C62 142.76(14) . . ?
N10 La5 N9 64.62(13) . . ?
N10 La5 C32 150.09(14) . . ?
N10 La5 C62 110.93(13) . . ?
C32 La5 C62 89.73(14) . . ?
O51 La6 O52 70.26(11) . . ?
O51 La6 N12 64.85(12) . . ?
O51 La6 N11 112.79(13) . . ?
O52 La6 N12 64.96(12) . . ?
O52 La6 N11 121.37(13) . . ?
O59 La6 O51 71.12(13) . . ?
O59 La6 O52 110.34(14) . . ?
O59 La6 O60 78.03(14) . . ?
O59 La6 N12 134.52(14) . . ?
O59 La6 O58 79.51(14) . . ?
O59 La6 N11 126.40(16) . . ?
O60 La6 O51 116.69(12) . . ?
O60 La6 O52 71.08(11) . . ?
O60 La6 N12 132.09(13) . . ?
O60 La6 N11 129.95(13) . . ?
O56 La6 O51 133.37(12) . . ?
O56 La6 O52 75.07(12) . . ?
O56 La6 O59 152.51(14) . . ?
O56 La6 O60 78.59(13) . . ?
O56 La6 O54 121.98(13) . . ?
O56 La6 N12 72.74(13) . . ?
O56 La6 O58 78.91(13) . . ?
O56 La6 N11 62.05(14) . . ?
O54 La6 O51 74.43(13) . . ?
O54 La6 O52 141.27(13) . . ?
O54 La6 O59 71.45(15) . . ?
O54 La6 O60 141.81(14) . . ?
O54 La6 N12 86.08(14) . . ?
O54 La6 O58 82.58(14) . . ?
O54 La6 N11 60.00(14) . . ?
N12 La6 N11 65.38(13) . . ?
O58 La6 O51 147.11(13) . . ?
O58 La6 O52 136.13(12) . . ?
O58 La6 O60 69.56(13) . . ?
O58 La6 N12 137.33(13) . . ?
O58 La6 N11 73.37(14) . . ?
La3 O21 La1 141.47(14) . . ?
C27 O21 La1 92.3(3) . . ?
C27 O21 La3 120.5(3) . . ?
La5 O31 La4 162.69(15) . . ?
C32 O31 La4 93.7(3) . . ?
C32 O31 La5 94.4(3) . . ?
La3 O22 La2 146.33(13) . . ?
C25 O22 La3 121.0(3) . . ?
C25 O22 La2 89.3(3) . . ?
La1 O1 La2 162.52(15) . . ?
C1 O1 La1 94.9(3) . . ?
C1 O1 La2 93.0(3) . . ?
La6 O51 La5 143.42(14) . . ?
C62 O51 La5 91.8(3) . . ?
C62 O51 La6 121.0(3) . . ?
C27 O20 La1 95.1(3) . . ?
La6 O52 La4 143.35(14) . . ?
C60 O52 La4 90.4(3) . . ?
C60 O52 La6 120.6(3) . . ?
C60 O53 La4 97.7(3) . . ?
C32 O32 La4 96.5(3) . . ?
C9 O4 La1 124.4(3) . . ?
C1 O2 La1 95.8(3) . . ?
C11 O10 La1 125.5(3) . . ?
C32 O33 La5 96.0(3) . . ?
La3 O29 H29A 110.9 . . ?
La3 O29 H29B 110.7 . . ?
H29A O29 H29B 103.0 . . ?
C52 O44 La5 115.2(3) . . ?
C46 O42 La5 125.1(3) . . ?
C1 O3 La2 96.2(3) . . ?
C25 O23 La2 97.2(3) . . ?
C15 O14 La2 118.7(4) . . ?
C40 O40 La4 126.5(4) . . ?
C29 O26 La3 128.3(4) . . ?
C17 O12 La2 123.2(3) . . ?
C50 O48 La5 126.0(3) . . ?
C21 O18 La2 126.3(3) . . ?
La3 O30 H30A 117(3) . . ?
La3 O30 H30B 120(3) . . ?
H30A O30 H30B 121(5) . . ?
C62 O50 La5 95.6(3) . . ?
C42 O36 La4 118.9(3) . . ?
C4 O8 La1 117.2(3) . . ?
La6 O59 H59A 127(5) . . ?
La6 O59 H59B 133(5) . . ?
H59A O59 H59B 100(7) . . ?
La6 O60 H60A 114.7 . . ?
La6 O60 H60B 114.2 . . ?
H60A O60 H60B 99.4 . . ?
C36 O34 La4 123.9(3) . . ?
C58 O56 La6 128.1(4) . . ?
C7 O6 La1 115.1(3) . . ?
C38 O38 La4 118.4(4) . . ?
C48 O46 La5 114.5(3) . . ?
C31 O24 La3 125.9(4) . . ?
C19 O16 La2 119.4(4) . . ?
C41 N7 La4 103.7(3) . . ?
C41 N7 C39 109.2(4) . . ?
C41 N7 C34 109.9(5) . . ?
C39 N7 La4 110.2(3) . . ?
C34 N7 La4 113.4(3) . . ?
C34 N7 C39 110.2(4) . . ?
La3 O28 H28A 116.7 . . ?
La3 O28 H28B 116.9 . . ?
H28A O28 H28B 96.9 . . ?
C56 O54 La6 125.2(4) . . ?
C44 N9 La5 113.1(3) . . ?
C51 N9 La5 103.2(3) . . ?
C51 N9 C44 109.7(4) . . ?
C49 N9 La5 110.6(3) . . ?
C49 N9 C44 110.0(4) . . ?
C49 N9 C51 110.0(4) . . ?
C47 N10 La5 102.4(3) . . ?
C45 N10 La5 110.4(3) . . ?
C45 N10 C47 109.2(4) . . ?
C45 N10 C43 111.0(4) . . ?
C43 N10 La5 113.7(3) . . ?
C43 N10 C47 109.8(4) . . ?
C10 N2 La1 110.1(3) . . ?
C3 N2 La1 112.5(3) . . ?
C3 N2 C10 110.1(4) . . ?
C6 N2 La1 103.5(3) . . ?
C6 N2 C10 109.9(4) . . ?
C6 N2 C3 110.6(4) . . ?
C61 N12 La6 105.8(3) . . ?
C61 N12 C54 110.6(4) . . ?
C59 N12 La6 108.8(3) . . ?
C59 N12 C61 109.0(4) . . ?
C59 N12 C54 109.9(4) . . ?
C54 N12 La6 112.6(3) . . ?
La6 O58 H58A 127.8 . . ?
La6 O58 H58B 127.7 . . ?
H58A O58 H58B 104.6 . . ?
C8 N1 La1 110.2(3) . . ?
C8 N1 C2 110.7(4) . . ?
C2 N1 La1 112.4(3) . . ?
C5 N1 La1 102.8(3) . . ?
C5 N1 C8 110.1(4) . . ?
C5 N1 C2 110.3(4) . . ?
C24 N5 La3 109.8(3) . . ?
C24 N5 C22 110.0(4) . . ?
C24 N5 C26 108.1(4) . . ?
C22 N5 La3 112.4(3) . . ?
C26 N5 La3 106.0(3) . . ?
C26 N5 C22 110.3(4) . . ?
C33 N8 La4 113.0(3) . . ?
C33 N8 C35 110.2(5) . . ?
C35 N8 La4 110.7(3) . . ?
C37 N8 La4 102.8(3) . . ?
C37 N8 C33 110.8(4) . . ?
C37 N8 C35 109.2(5) . . ?
C18 N3 La2 102.1(3) . . ?
C18 N3 C16 110.5(4) . . ?
C18 N3 C12 109.9(5) . . ?
C16 N3 La2 110.1(3) . . ?
C16 N3 C12 111.1(4) . . ?
C12 N3 La2 112.7(3) . . ?
C23 N6 La3 108.2(3) . . ?
C30 N6 La3 108.9(3) . . ?
C30 N6 C23 107.1(4) . . ?
C28 N6 La3 110.3(3) . . ?
C28 N6 C23 110.8(4) . . ?
C28 N6 C30 111.5(4) . . ?
O21 C27 La1 62.6(3) . . ?
O21 C27 C26 115.7(4) . . ?
O20 C27 La1 61.0(3) . . ?
O20 C27 O21 123.1(5) . . ?
O20 C27 C26 121.1(5) . . ?
C26 C27 La1 171.5(4) . . ?
La5 C32 La4 117.89(16) . . ?
O31 C32 La4 60.1(2) . . ?
O31 C32 La5 59.5(2) . . ?
O32 C32 La4 58.3(2) . . ?
O32 C32 La5 171.5(4) . . ?
O32 C32 O31 118.1(4) . . ?
O32 C32 O33 124.5(4) . . ?
O33 C32 La4 174.5(4) . . ?
O33 C32 La5 58.7(3) . . ?
O33 C32 O31 117.4(4) . . ?
La2 C1 La1 117.77(17) . . ?
O1 C1 La1 58.9(2) . . ?
O1 C1 La2 60.7(2) . . ?
O2 C1 La1 58.7(3) . . ?
O2 C1 La2 169.3(4) . . ?
O2 C1 O1 117.5(5) . . ?
O3 C1 La1 174.0(4) . . ?
O3 C1 La2 58.5(3) . . ?
O3 C1 O1 118.4(4) . . ?
O3 C1 O2 124.0(5) . . ?
C13 N4 La2 112.7(3) . . ?
C20 N4 La2 110.5(3) . . ?
C20 N4 C13 111.0(5) . . ?
C20 N4 C14 110.3(4) . . ?
C14 N4 La2 102.5(3) . . ?
C14 N4 C13 109.6(4) . . ?
O4 C9 C8 118.0(4) . . ?
O5 C9 O4 125.6(5) . . ?
O5 C9 C8 116.3(4) . . ?
O51 C62 La5 63.6(3) . . ?
O51 C62 C61 117.1(5) . . ?
O50 C62 La5 60.3(3) . . ?
O50 C62 O51 123.5(5) . . ?
O50 C62 C61 119.4(5) . . ?
C61 C62 La5 170.6(4) . . ?
C57 N11 La6 109.5(3) . . ?
C57 N11 C55 110.9(4) . . ?
C57 N11 C53 113.6(5) . . ?
C55 N11 La6 107.6(3) . . ?
C53 N11 La6 108.3(3) . . ?
C53 N11 C55 106.7(5) . . ?
N1 C8 C9 113.2(4) . . ?
N1 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
N2 C10 H10A 109.1 . . ?
N2 C10 H10B 109.1 . . ?
N2 C10 C11 112.3(4) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
O10 C11 C10 118.3(4) . . ?
O11 C11 O10 124.6(5) . . ?
O11 C11 C10 117.1(5) . . ?
O42 C46 C45 117.9(5) . . ?
O43 C46 O42 125.6(5) . . ?
O43 C46 C45 116.5(5) . . ?
N9 C44 H44A 109.3 . . ?
N9 C44 H44B 109.3 . . ?
N9 C44 C43 111.4(4) . . ?
H44A C44 H44B 108.0 . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
N1 C2 C3 111.3(4) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
O22 C25 La2 65.6(3) . . ?
O22 C25 C24 118.3(5) . . ?
O23 C25 La2 58.4(3) . . ?
O23 C25 O22 123.4(5) . . ?
O23 C25 C24 118.2(5) . . ?
C24 C25 La2 168.7(4) . . ?
O52 C60 La4 64.8(3) . . ?
O52 C60 C59 117.9(5) . . ?
O53 C60 La4 58.4(3) . . ?
O53 C60 O52 122.8(5) . . ?
O53 C60 C59 119.2(5) . . ?
C59 C60 La4 170.1(4) . . ?
N5 C24 C25 113.8(4) . . ?
N5 C24 H24A 108.8 . . ?
N5 C24 H24B 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
N12 C61 C62 111.8(4) . . ?
N12 C61 H61A 109.3 . . ?
N12 C61 H61B 109.3 . . ?
C62 C61 H61A 109.3 . . ?
C62 C61 H61B 109.3 . . ?
H61A C61 H61B 107.9 . . ?
N12 C59 C60 112.8(4) . . ?
N12 C59 H59C 109.0 . . ?
N12 C59 H59D 109.0 . . ?
C60 C59 H59C 109.0 . . ?
C60 C59 H59D 109.0 . . ?
H59C C59 H59D 107.8 . . ?
O36 C42 C41 117.9(5) . . ?
O37 C42 O36 124.4(5) . . ?
O37 C42 C41 117.7(5) . . ?
N4 C13 H13A 109.4 . . ?
N4 C13 H13B 109.4 . . ?
N4 C13 C12 111.4(4) . . ?
H13A C13 H13B 108.0 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
N4 C20 H20A 108.9 . . ?
N4 C20 H20B 108.9 . . ?
N4 C20 C21 113.5(5) . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
N9 C51 H51A 109.1 . . ?
N9 C51 H51B 109.1 . . ?
N9 C51 C52 112.7(4) . . ?
H51A C51 H51B 107.8 . . ?
C52 C51 H51A 109.1 . . ?
C52 C51 H51B 109.1 . . ?
N5 C22 H22A 109.2 . . ?
N5 C22 H22B 109.2 . . ?
N5 C22 C23 112.0(4) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
N2 C3 C2 112.1(5) . . ?
N2 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N6 C23 C22 113.6(5) . . ?
N6 C23 H23A 108.8 . . ?
N6 C23 H23B 108.8 . . ?
C22 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
N3 C18 H18A 109.4 . . ?
N3 C18 H18B 109.4 . . ?
N3 C18 C19 111.0(4) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
N10 C47 H47A 109.2 . . ?
N10 C47 H47B 109.2 . . ?
N10 C47 C48 112.0(4) . . ?
H47A C47 H47B 107.9 . . ?
C48 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
N1 C5 H5A 109.2 . . ?
N1 C5 H5B 109.2 . . ?
N1 C5 C4 112.0(4) . . ?
H5A C5 H5B 107.9 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
O12 C17 C16 117.4(5) . . ?
O13 C17 O12 125.1(5) . . ?
O13 C17 C16 117.5(5) . . ?
O6 C7 C6 118.2(5) . . ?
O7 C7 O6 124.6(5) . . ?
O7 C7 C6 117.2(5) . . ?
N7 C41 C42 111.0(4) . . ?
N7 C41 H41A 109.4 . . ?
N7 C41 H41B 109.4 . . ?
C42 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
N10 C45 C46 112.5(4) . . ?
N10 C45 H45A 109.1 . . ?
N10 C45 H45B 109.1 . . ?
C46 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
O26 C29 C28 118.4(5) . . ?
O27 C29 O26 124.8(5) . . ?
O27 C29 C28 116.8(5) . . ?
O46 C48 C47 117.9(5) . . ?
O47 C48 O46 124.7(6) . . ?
O47 C48 C47 117.4(5) . . ?
N5 C26 C27 110.7(4) . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
N2 C6 C7 113.0(4) . . ?
N2 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
O24 C31 C30 116.8(5) . . ?
O25 C31 O24 125.2(6) . . ?
O25 C31 C30 118.0(5) . . ?
O56 C58 C57 118.6(5) . . ?
O57 C58 O56 124.4(6) . . ?
O57 C58 C57 117.0(5) . . ?
N3 C16 C17 114.2(4) . . ?
N3 C16 H16A 108.7 . . ?
N3 C16 H16B 108.7 . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
N11 C57 C58 114.1(5) . . ?
N11 C57 H57A 108.7 . . ?
N11 C57 H57B 108.7 . . ?
C58 C57 H57A 108.7 . . ?
C58 C57 H57B 108.7 . . ?
H57A C57 H57B 107.6 . . ?
N6 C30 C31 112.2(4) . . ?
N6 C30 H30C 109.2 . . ?
N6 C30 H30D 109.2 . . ?
C31 C30 H30C 109.2 . . ?
C31 C30 H30D 109.2 . . ?
H30C C30 H30D 107.9 . . ?
O14 C15 C14 117.4(5) . . ?
O15 C15 O14 123.9(6) . . ?
O15 C15 C14 118.8(5) . . ?
O8 C4 C5 117.0(5) . . ?
O9 C4 O8 125.4(5) . . ?
O9 C4 C5 117.5(5) . . ?
O48 C50 C49 117.5(5) . . ?
O49 C50 O48 125.9(5) . . ?
O49 C50 C49 116.6(5) . . ?
O44 C52 C51 118.1(5) . . ?
O45 C52 O44 125.5(5) . . ?
O45 C52 C51 116.4(5) . . ?
N7 C39 H39A 108.8 . . ?
N7 C39 H39B 108.8 . . ?
N7 C39 C40 113.7(5) . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
O54 C56 C55 118.0(5) . . ?
O55 C56 O54 124.8(6) . . ?
O55 C56 C55 117.2(5) . . ?
N10 C43 C44 111.2(4) . . ?
N10 C43 H43A 109.4 . . ?
N10 C43 H43B 109.4 . . ?
C44 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
N4 C14 C15 112.7(4) . . ?
N4 C14 H14A 109.0 . . ?
N4 C14 H14B 109.0 . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N11 C55 C56 110.8(5) . . ?
N11 C55 H55A 109.5 . . ?
N11 C55 H55B 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
O16 C19 C18 117.0(5) . . ?
O17 C19 O16 124.3(6) . . ?
O17 C19 C18 118.7(5) . . ?
N7 C34 H34A 109.3 . . ?
N7 C34 H34B 109.3 . . ?
N7 C34 C33 111.4(5) . . ?
H34A C34 H34B 108.0 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
N3 C12 C13 111.7(5) . . ?
N3 C12 H12A 109.3 . . ?
N3 C12 H12B 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
N12 C54 H54A 109.1 . . ?
N12 C54 H54B 109.1 . . ?
H54A C54 H54B 107.9 . . ?
C53 C54 N12 112.4(5) . . ?
C53 C54 H54A 109.1 . . ?
C53 C54 H54B 109.1 . . ?
N11 C53 C54 113.4(5) . . ?
N11 C53 H53A 108.9 . . ?
N11 C53 H53B 108.9 . . ?
C54 C53 H53A 108.9 . . ?
C54 C53 H53B 108.9 . . ?
H53A C53 H53B 107.7 . . ?
N6 C28 C29 113.3(4) . . ?
N6 C28 H28C 108.9 . . ?
N6 C28 H28D 108.9 . . ?
C29 C28 H28C 108.9 . . ?
C29 C28 H28D 108.9 . . ?
H28C C28 H28D 107.7 . . ?
N9 C49 C50 112.9(4) . . ?
N9 C49 H49A 109.0 . . ?
N9 C49 H49B 109.0 . . ?
C50 C49 H49A 109.0 . . ?
C50 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
O34 C36 C35 119.4(5) . . ?
O35 C36 O34 125.1(5) . . ?
O35 C36 C35 115.4(5) . . ?
O40 C40 C39 118.1(6) . . ?
O41 C40 O40 124.3(7) . . ?
O41 C40 C39 117.5(6) . . ?
O18 C21 C20 117.8(5) . . ?
O19 C21 O18 125.7(6) . . ?
O19 C21 C20 116.5(6) . . ?
N8 C33 C34 112.0(4) . . ?
N8 C33 H33A 109.2 . . ?
N8 C33 H33B 109.2 . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
N8 C35 C36 112.0(5) . . ?
N8 C35 H35A 109.2 . . ?
N8 C35 H35B 109.2 . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
O38 C38 C37 118.3(5) . . ?
O39 C38 O38 124.4(7) . . ?
O39 C38 C37 117.3(6) . . ?
N8 C37 C38 111.0(5) . . ?
N8 C37 H37A 109.4 . . ?
N8 C37 H37B 109.4 . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
H15A N15 H15B 109.4 . . ?
H15A N15 H15C 109.4 . . ?
H15A N15 H15D 109.5 . . ?
H15B N15 H15C 109.5 . . ?
H15B N15 H15D 109.5 . . ?
H15C N15 H15D 109.5 . . ?
H19A N19 H19B 109.4 . . ?
H19A N19 H19C 109.4 . . ?
H19A N19 H19D 109.5 . . ?
H19B N19 H19C 109.4 . . ?
H19B N19 H19D 109.5 . . ?
H19C N19 H19D 109.5 . . ?
H18C N18 H18D 109.5 . . ?
H18C N18 H18E 109.4 . . ?
H18D N18 H18E 109.5 . . ?
H13C N13 H13D 109.5 . . ?
H13C N13 H13E 109.4 . . ?
H13D N13 H13E 109.5 . . ?
H17A N17 H17B 109.5 . . ?
H17A N17 H17C 109.5 . . ?
H17B N17 H17C 109.5 . . ?
H14C N14 H14D 109.5 . . ?
H21A N21 H21B 109.5 . . ?
H21A N21 H21C 109.4 . . ?
H21B N21 H21C 109.5 . . ?
H16C N16 H16D 109.5 . . ?
H22C N22 H22D 109.5 . . ?
H22C N22 H22E 109.5 . . ?
H22C N22 H22F 109.5 . . ?
H22D N22 H22E 109.4 . . ?
H22D N22 H22F 109.4 . . ?
H22E N22 H22F 109.4 . . ?
H20C N20 H20D 109.5 . . ?
H20C N20 H20E 109.4 . . ?
H20C N20 H20F 109.5 . . ?
H20D N20 H20E 109.5 . . ?
H20D N20 H20F 109.5 . . ?
H20E N20 H20F 109.5 . . ?
H6WA O6W H6WB 104.3 . . ?
H8WA O8W H8WB 104.6 . . ?
H2WA O2W H2WB 109.6 . . ?
H12C O12W H12D 104.4 . . ?
H11A O11W H11B 104.5 . . ?
H1WA O1W H1WB 104.5 . . ?
H17D O17W H17E 109.6 . . ?
H13F O13W H13G 104.5 . . ?
H15E O15W H15F 104.5 . . ?
H3WA O3W H3WB 104.5 . . ?

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 O21 C27 O20 -7.9(5) . . . . ?
La1 O21 C27 C26 170.7(4) . . . . ?
La1 O1 C1 La2 -164.39(17) . . . . ?
La1 O1 C1 O2 3.6(5) . . . . ?
La1 O1 C1 O3 -173.8(4) . . . . ?
La1 O20 C27 O21 8.0(5) . . . . ?
La1 O20 C27 C26 -170.5(5) . . . . ?
La1 O4 C9 O5 -157.3(4) . . . . ?
La1 O4 C9 C8 19.9(6) . . . . ?
La1 O2 C1 La2 74(2) . . . . ?
La1 O2 C1 O1 -3.6(5) . . . . ?
La1 O2 C1 O3 173.6(5) . . . . ?
La1 O10 C11 O11 -171.3(4) . . . . ?
La1 O10 C11 C10 7.3(6) . . . . ?
La1 O8 C4 O9 -144.8(5) . . . . ?
La1 O8 C4 C5 32.2(7) . . . . ?
La1 O6 C7 O7 -144.2(5) . . . . ?
La1 O6 C7 C6 34.1(6) . . . . ?
La1 N2 C10 C11 -37.0(5) . . . . ?
La1 N2 C3 C2 -44.0(5) . . . . ?
La1 N2 C6 C7 -45.3(5) . . . . ?
La1 N1 C8 C9 -32.9(5) . . . . ?
La1 N1 C2 C3 -44.8(5) . . . . ?
La1 N1 C5 C4 -47.1(5) . . . . ?
La3 O21 C27 La1 158.8(3) . . . . ?
La3 O21 C27 O20 150.9(4) . . . . ?
La3 O21 C27 C26 -30.5(6) . . . . ?
La3 O22 C25 La2 -164.5(3) . . . . ?
La3 O22 C25 O23 -155.7(4) . . . . ?
La3 O22 C25 C24 27.3(6) . . . . ?
La3 O26 C29 O27 170.7(4) . . . . ?
La3 O26 C29 C28 -7.6(7) . . . . ?
La3 O24 C31 O25 -154.1(5) . . . . ?
La3 O24 C31 C30 23.5(6) . . . . ?
La3 N5 C24 C25 33.0(6) . . . . ?
La3 N5 C22 C23 -41.0(6) . . . . ?
La3 N5 C26 C27 -45.7(5) . . . . ?
La3 N6 C23 C22 -48.2(5) . . . . ?
La3 N6 C30 C31 -36.0(5) . . . . ?
La3 N6 C28 C29 28.0(5) . . . . ?
La4 O31 C32 La5 164.67(18) . . . . ?
La4 O31 C32 O32 -6.0(5) . . . . ?
La4 O31 C32 O33 174.4(4) . . . . ?
La4 O52 C60 O53 6.7(5) . . . . ?
La4 O52 C60 C59 -169.3(4) . . . . ?
La4 O53 C60 O52 -7.1(5) . . . . ?
La4 O53 C60 C59 168.8(4) . . . . ?
La4 O32 C32 O31 6.1(5) . . . . ?
La4 O32 C32 O33 -174.3(5) . . . . ?
La4 O40 C40 C39 -16.2(12) . . . . ?
La4 O40 C40 O41 159.6(7) . . . . ?
La4 O36 C42 O37 152.9(5) . . . . ?
La4 O36 C42 C41 -27.5(7) . . . . ?
La4 O34 C36 O35 156.4(4) . . . . ?
La4 O34 C36 C35 -20.1(7) . . . . ?
La4 O38 C38 O39 155.6(6) . . . . ?
La4 O38 C38 C37 -22.9(8) . . . . ?
La4 N7 C41 C42 47.3(5) . . . . ?
La4 N7 C39 C40 29.9(7) . . . . ?
La4 N7 C34 C33 42.6(5) . . . . ?
La4 N8 C33 C34 45.2(6) . . . . ?
La4 N8 C35 C36 32.2(5) . . . . ?
La4 N8 C37 C38 50.1(5) . . . . ?
La2 O22 C25 O23 8.8(5) . . . . ?
La2 O22 C25 C24 -168.1(5) . . . . ?
La2 O1 C1 La1 164.39(17) . . . . ?
La2 O1 C1 O2 167.9(4) . . . . ?
La2 O1 C1 O3 -9.4(5) . . . . ?
La2 O3 C1 O1 9.6(5) . . . . ?
La2 O3 C1 O2 -167.5(4) . . . . ?
La2 O23 C25 O22 -9.4(6) . . . . ?
La2 O23 C25 C24 167.5(4) . . . . ?
La2 O14 C15 O15 151.0(5) . . . . ?
La2 O14 C15 C14 -27.5(6) . . . . ?
La2 O12 C17 O13 149.3(4) . . . . ?
La2 O12 C17 C16 -29.6(6) . . . . ?
La2 O18 C21 O19 158.2(5) . . . . ?
La2 O18 C21 C20 -19.1(8) . . . . ?
La2 O16 C19 O17 159.2(5) . . . . ?
La2 O16 C19 C18 -20.2(6) . . . . ?
La2 N3 C18 C19 52.3(5) . . . . ?
La2 N3 C16 C17 27.4(5) . . . . ?
La2 N3 C12 C13 46.0(5) . . . . ?
La2 N4 C13 C12 43.4(6) . . . . ?
La2 N4 C20 C21 29.6(6) . . . . ?
La2 N4 C14 C15 47.2(5) . . . . ?
La2 C25 C24 N5 -149.4(17) . . . . ?
La5 O31 C32 La4 -164.67(18) . . . . ?
La5 O31 C32 O32 -170.6(4) . . . . ?
La5 O31 C32 O33 9.7(5) . . . . ?
La5 O51 C62 O50 -7.8(6) . . . . ?
La5 O51 C62 C61 169.5(4) . . . . ?
La5 O33 C32 O31 -9.8(5) . . . . ?
La5 O33 C32 O32 170.6(5) . . . . ?
La5 O44 C52 O45 -144.0(5) . . . . ?
La5 O44 C52 C51 34.3(6) . . . . ?
La5 O42 C46 O43 -169.9(4) . . . . ?
La5 O42 C46 C45 6.7(7) . . . . ?
La5 O48 C50 O49 -166.0(4) . . . . ?
La5 O48 C50 C49 13.4(7) . . . . ?
La5 O50 C62 O51 8.0(6) . . . . ?
La5 O50 C62 C61 -169.2(5) . . . . ?
La5 O46 C48 O47 -141.5(5) . . . . ?
La5 O46 C48 C47 36.5(6) . . . . ?
La5 N9 C44 C43 -43.2(5) . . . . ?
La5 N9 C51 C52 -45.4(4) . . . . ?
La5 N9 C49 C50 -33.7(5) . . . . ?
La5 N10 C47 C48 -45.9(5) . . . . ?
La5 N10 C45 C46 -37.2(5) . . . . ?
La5 N10 C43 C44 -44.4(5) . . . . ?
La6 O51 C62 La5 163.0(3) . . . . ?
La6 O51 C62 O50 155.2(4) . . . . ?
La6 O51 C62 C61 -27.4(6) . . . . ?
La6 O52 C60 La4 -159.4(3) . . . . ?
La6 O52 C60 O53 -152.7(4) . . . . ?
La6 O52 C60 C59 31.4(6) . . . . ?
La6 O56 C58 O57 169.8(4) . . . . ?
La6 O56 C58 C57 -10.3(7) . . . . ?
La6 O54 C56 O55 -150.8(5) . . . . ?
La6 O54 C56 C55 28.9(7) . . . . ?
La6 N12 C61 C62 -43.7(5) . . . . ?
La6 N12 C59 C60 35.2(5) . . . . ?
La6 N12 C54 C53 -39.8(6) . . . . ?
La6 N11 C57 C58 27.6(5) . . . . ?
La6 N11 C55 C56 -35.4(5) . . . . ?
La6 N11 C53 C54 -49.3(5) . . . . ?
O21 C27 C26 N5 54.0(6) . . . . ?
O22 C25 C24 N5 -42.1(7) . . . . ?
O51 C62 C61 N12 50.9(7) . . . . ?
O20 C27 C26 N5 -127.4(5) . . . . ?
O52 C60 C59 N12 -46.5(7) . . . . ?
O53 C60 C59 N12 137.4(5) . . . . ?
O4 C9 C8 N1 12.3(6) . . . . ?
O42 C46 C45 N10 23.1(7) . . . . ?
O23 C25 C24 N5 140.8(5) . . . . ?
O14 C15 C14 N4 -18.8(7) . . . . ?
O26 C29 C28 N6 -17.0(7) . . . . ?
O12 C17 C16 N3 -2.7(7) . . . . ?
O48 C50 C49 N9 16.8(7) . . . . ?
O50 C62 C61 N12 -131.7(5) . . . . ?
O5 C9 C8 N1 -170.3(4) . . . . ?
O36 C42 C41 N7 -18.7(7) . . . . ?
O34 C36 C35 N8 -11.5(7) . . . . ?
O56 C58 C57 N11 -15.4(8) . . . . ?
O6 C7 C6 N2 11.9(7) . . . . ?
O38 C38 C37 N8 -23.4(8) . . . . ?
O24 C31 C30 N6 13.5(7) . . . . ?
N7 C39 C40 O40 -12.8(11) . . . . ?
N7 C39 C40 O41 171.1(8) . . . . ?
N7 C34 C33 N8 -59.9(6) . . . . ?
O7 C7 C6 N2 -169.7(5) . . . . ?
O54 C56 C55 N11 10.6(8) . . . . ?
N9 C44 C43 N10 59.4(6) . . . . ?
N9 C51 C52 O44 11.8(7) . . . . ?
N9 C51 C52 O45 -169.7(5) . . . . ?
N10 C47 C48 O46 11.1(7) . . . . ?
N10 C47 C48 O47 -170.8(5) . . . . ?
N2 C10 C11 O10 22.8(7) . . . . ?
N2 C10 C11 O11 -158.5(5) . . . . ?
N12 C54 C53 N11 63.0(6) . . . . ?
O15 C15 C14 N4 162.5(5) . . . . ?
O27 C29 C28 N6 164.6(5) . . . . ?
O25 C31 C30 N6 -168.7(5) . . . . ?
O37 C42 C41 N7 161.0(5) . . . . ?
N1 C2 C3 N2 61.0(6) . . . . ?
N1 C5 C4 O8 15.3(7) . . . . ?
N1 C5 C4 O9 -167.5(5) . . . . ?
O49 C50 C49 N9 -163.7(5) . . . . ?
O13 C17 C16 N3 178.3(5) . . . . ?
O43 C46 C45 N10 -160.0(5) . . . . ?
N5 C22 C23 N6 63.0(6) . . . . ?
O57 C58 C57 N11 164.5(5) . . . . ?
N3 C18 C19 O16 -26.9(7) . . . . ?
N3 C18 C19 O17 153.6(5) . . . . ?
N4 C13 C12 N3 -61.2(6) . . . . ?
N4 C20 C21 O18 -10.9(8) . . . . ?
N4 C20 C21 O19 171.6(5) . . . . ?
O35 C36 C35 N8 171.7(5) . . . . ?
C8 N1 C2 C3 79.0(5) . . . . ?
C8 N1 C5 C4 -164.6(4) . . . . ?
C10 N2 C3 C2 79.2(5) . . . . ?
C10 N2 C6 C7 -162.8(4) . . . . ?
O55 C56 C55 N11 -169.6(6) . . . . ?
C44 N9 C51 C52 75.4(5) . . . . ?
C44 N9 C49 C50 -159.4(4) . . . . ?
C2 N1 C8 C9 -157.9(4) . . . . ?
C2 N1 C5 C4 72.9(6) . . . . ?
C24 N5 C22 C23 -163.7(5) . . . . ?
C24 N5 C26 C27 72.1(5) . . . . ?
C61 N12 C59 C60 -79.8(5) . . . . ?
C61 N12 C54 C53 78.4(6) . . . . ?
C59 N12 C61 C62 73.2(6) . . . . ?
C59 N12 C54 C53 -161.3(5) . . . . ?
C13 N4 C20 C21 155.3(5) . . . . ?
C13 N4 C14 C15 -72.6(6) . . . . ?
C20 N4 C13 C12 -81.1(6) . . . . ?
C20 N4 C14 C15 164.9(5) . . . . ?
C51 N9 C44 C43 -157.8(4) . . . . ?
C51 N9 C49 C50 79.6(5) . . . . ?
C22 N5 C24 C25 157.2(5) . . . . ?
C22 N5 C26 C27 -167.6(4) . . . . ?
C3 N2 C10 C11 -161.5(4) . . . . ?
C3 N2 C6 C7 75.4(5) . . . . ?
C23 N6 C30 C31 80.8(5) . . . . ?
C23 N6 C28 C29 -91.7(5) . . . . ?
C18 N3 C16 C17 -84.7(6) . . . . ?
C18 N3 C12 C13 159.2(5) . . . . ?
C47 N10 C45 C46 74.6(5) . . . . ?
C47 N10 C43 C44 -158.4(4) . . . . ?
C5 N1 C8 C9 79.9(5) . . . . ?
C5 N1 C2 C3 -158.8(4) . . . . ?
O39 C38 C37 N8 158.0(6) . . . . ?
C41 N7 C39 C40 -83.4(7) . . . . ?
C41 N7 C34 C33 158.1(4) . . . . ?
C45 N10 C47 C48 -162.9(4) . . . . ?
C45 N10 C43 C44 80.8(5) . . . . ?
C26 N5 C24 C25 -82.3(6) . . . . ?
C26 N5 C22 C23 77.1(6) . . . . ?
C6 N2 C10 C11 76.4(5) . . . . ?
C6 N2 C3 C2 -159.1(4) . . . . ?
C16 N3 C18 C19 169.5(4) . . . . ?
C16 N3 C12 C13 -78.2(6) . . . . ?
C57 N11 C55 C56 -155.1(5) . . . . ?
C57 N11 C53 C54 72.6(6) . . . . ?
C30 N6 C23 C22 -165.5(5) . . . . ?
C30 N6 C28 C29 149.1(5) . . . . ?
C39 N7 C41 C42 164.8(5) . . . . ?
C39 N7 C34 C33 -81.5(6) . . . . ?
C43 N10 C47 C48 75.2(6) . . . . ?
C43 N10 C45 C46 -164.2(4) . . . . ?
C14 N4 C13 C12 156.8(5) . . . . ?
C14 N4 C20 C21 -83.0(6) . . . . ?
C55 N11 C57 C58 146.2(5) . . . . ?
C55 N11 C53 C54 -165.0(5) . . . . ?
C34 N7 C41 C42 -74.2(6) . . . . ?
C34 N7 C39 C40 155.8(6) . . . . ?
C12 N3 C18 C19 -67.6(6) . . . . ?
C12 N3 C16 C17 153.0(5) . . . . ?
C54 N12 C61 C62 -166.0(5) . . . . ?
C54 N12 C59 C60 158.9(5) . . . . ?
C53 N11 C57 C58 -93.6(6) . . . . ?
C53 N11 C55 C56 80.7(6) . . . . ?
C28 N6 C23 C22 72.7(6) . . . . ?
C28 N6 C30 C31 -157.9(4) . . . . ?
C49 N9 C44 C43 81.0(5) . . . . ?
C49 N9 C51 C52 -163.5(4) . . . . ?
C33 N8 C35 C36 157.8(5) . . . . ?
C33 N8 C37 C38 -70.8(6) . . . . ?
C35 N8 C33 C34 -79.1(6) . . . . ?
C35 N8 C37 C38 167.7(5) . . . . ?
C37 N8 C33 C34 159.9(5) . . . . ?
C37 N8 C35 C36 -80.3(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.147 0.135 0.320 7.2 0.0 '7 H2O'
2 0.375 0.693 0.761 283.6 76.0 '7 H2O'
3 0.200 0.036 0.623 8.5 2.5 '1 ?'
4 0.625 0.307 0.239 283.6 75.7 '7 H2O'
5 0.800 0.964 0.377 8.5 2.0 '1 ?'
6 0.853 0.865 0.680 7.2 0.0 '0.5 ?'

_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_PLAT910_exp_7500            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         36 Note  
RESPONSE: Reflections shadowed by beam-stop. This number of missing data will 
have had no effect on the structure that was obtained.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_exp_5038
_database_code_depnum_ccdc_archive 'CCDC 2115471'
loop_
_audit_author_name
_audit_author_address
'Zhao-Hui Zhou'
;Xiamen University
China
;
_audit_update_record             
;
2021-10-13 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_audit_creation_date             2021-10-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H28 La2 N4 Na8 O37.5, 5[H2O]'
_chemical_formula_sum            'C23 H38 La2 N4 Na8 O42.50'
_chemical_formula_weight         1512.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.4288(8)
_cell_length_b                   14.3340(10)
_cell_length_c                   16.0464(11)
_cell_angle_alpha                73.795(6)
_cell_angle_beta                 85.301(5)
_cell_angle_gamma                82.669(5)
_cell_volume                     2719.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3556
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.9230
_cell_measurement_theta_min      3.4570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.726
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.1024
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24018
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.021
_diffrn_reflns_theta_min         2.911
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -45.00   52.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.6309   77.0000  120.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega  -58.00    1.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.6309  -57.0000  -60.0000 59

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00    3.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.6309  -38.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
  4 omega   -3.00   43.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.6309   57.0000  -90.0000 46

#__ type_ start__ end____ width___ exp.time_
  5 omega  -91.00  -24.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.6309  -57.0000   30.0000 67

#__ type_ start__ end____ width___ exp.time_
  6 omega   78.00  104.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       21.8809 -178.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega  -22.00    8.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       21.8809   97.0000  -54.0000 30

#__ type_ start__ end____ width___ exp.time_
  8 omega    3.00   85.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       21.8809   77.0000 -150.0000 82

#__ type_ start__ end____ width___ exp.time_
  9 omega   70.00   95.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       21.8809 -178.0000   60.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0214446000
_diffrn_orient_matrix_UB_12      -0.0457005000
_diffrn_orient_matrix_UB_13      0.0137736000
_diffrn_orient_matrix_UB_21      -0.0224220000
_diffrn_orient_matrix_UB_22      0.0090869000
_diffrn_orient_matrix_UB_23      -0.0411300000
_diffrn_orient_matrix_UB_31      0.0485386000
_diffrn_orient_matrix_UB_32      -0.0227270000
_diffrn_orient_matrix_UB_33      -0.0155743000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9294
_reflns_number_total             12373
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.310
_refine_diff_density_min         -1.525
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         12373
_refine_ls_number_restraints     510
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.051
_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)+(0.0383P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1217
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
O4 \\sim O16 \\sim O1 \\sim O5 \\sim O12 \\sim O24 \\sim O3 \\sim O10 \\sim O2
\\sim O8 \\sim O20 \\sim O18 \\sim O14 \\sim O25 \\sim O6 \\sim O22 \\sim O13
\\sim O17 \\sim O9 \\sim O15 \\sim O11 \\sim O7 \\sim O23 \\sim O21 \\sim O19
\\sim O7W \\sim O3W \\sim O8W \\sim O5W \\sim O2W \\sim O11W \\sim O6W \\sim
O4W \\sim O12W \\sim O1W \\sim O13W \\sim O14W \\sim O15W \\sim O9W \\sim O10W:
within 3.8A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 3.8A
3. Others
 Fixed Sof: O6W(0.5) O4W(0.5) Na9(0.5) O13W(0.5) O14W(0.5) O15W(0.5)
4.a Rotating group:
 O7W(H7WA,H7WB), O11W(H11C,H11D)
4.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
  C22(H22A,H22B), C23(H23A,H23B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.41042(2) 0.86321(2) 0.25127(2) 0.01162(8) Uani 1 1 d . . . . .
La2 La 0.74329(2) 0.59522(2) 0.23919(2) 0.01856(9) Uani 1 1 d . . . . .
O4 O 0.4876(3) 0.9152(2) 0.0960(2) 0.0161(7) Uani 1 1 d . U . . .
O16 O 0.3547(3) 0.6909(2) 0.3173(3) 0.0176(7) Uani 1 1 d . U . . .
O1 O 0.5818(3) 0.7319(2) 0.2561(3) 0.0183(6) Uani 1 1 d . U . . .
O5 O 0.3999(3) 0.7835(3) 0.1261(3) 0.0195(7) Uani 1 1 d . U . . .
O12 O 0.4414(3) 1.0462(3) 0.2083(3) 0.0191(7) Uani 1 1 d . U . . .
O24 O 0.5726(3) 0.5177(3) 0.3178(3) 0.0202(7) Uani 1 1 d . U . . .
O3 O 0.7506(3) 0.7736(3) 0.2346(3) 0.0257(8) Uani 1 1 d . U . . .
O10 O 0.4556(3) 0.8012(3) 0.4118(3) 0.0202(8) Uani 1 1 d . U . . .
O2 O 0.6119(3) 0.8819(2) 0.2552(3) 0.0182(7) Uani 1 1 d . U . . .
O8 O 0.6041(3) 0.5698(3) 0.1415(3) 0.0238(7) Uani 1 1 d . U . . .
O20 O 0.9298(3) 0.6504(3) 0.1777(3) 0.0225(8) Uani 1 1 d . U . . .
O18 O 0.7203(3) 0.6025(3) 0.3981(3) 0.0254(8) Uani 1 1 d . U . . .
O14 O 0.2582(3) 0.9643(3) 0.1594(3) 0.0200(8) Uani 1 1 d . U . . .
O25 O 0.4972(3) 0.4287(3) 0.4397(3) 0.0191(8) Uani 1 1 d . U . . .
O6 O 0.4741(3) 0.8430(3) -0.0085(3) 0.0225(8) Uani 1 1 d . U . . .
O22 O 0.8366(3) 0.4645(3) 0.1654(3) 0.0305(9) Uani 1 1 d . U . . .
N1 N 0.1960(3) 0.8439(3) 0.3137(3) 0.0162(10) Uani 1 1 d . . . . .
O13 O 0.3953(3) 1.2009(3) 0.2094(3) 0.0266(9) Uani 1 1 d . U . . .
O17 O 0.2487(3) 0.5821(3) 0.3986(3) 0.0271(9) Uani 1 1 d . U . . .
O9 O 0.6181(3) 0.6156(3) -0.0033(3) 0.0297(8) Uani 1 1 d . U . . .
N2 N 0.3262(3) 0.9763(3) 0.3619(3) 0.0152(10) Uani 1 1 d . . . . .
O15 O 0.1050(3) 0.9611(3) 0.0988(3) 0.0326(10) Uani 1 1 d . U . . .
O11 O 0.4759(4) 0.8269(3) 0.5403(3) 0.0339(11) Uani 1 1 d . U . . .
O7 O 0.7293(3) 0.6642(3) 0.0764(3) 0.0272(8) Uani 1 1 d . U . . .
N3 N 0.7628(3) 0.3994(3) 0.3339(3) 0.0220(11) Uani 1 1 d . . . . .
C1 C 0.6496(4) 0.7972(4) 0.2475(4) 0.0195(12) Uani 1 1 d . . . . .
C2 C 0.4544(4) 0.8466(4) 0.0697(4) 0.0141(11) Uani 1 1 d . . . . .
C9 C 0.2681(4) 0.6667(4) 0.3628(4) 0.0176(12) Uani 1 1 d . . . . .
N4 N 0.9208(3) 0.5324(3) 0.3436(4) 0.0297(13) Uani 1 1 d . . . . .
O23 O 0.8063(4) 0.3290(3) 0.1333(4) 0.0518(14) Uani 1 1 d . U . . .
C4 C 0.5745(4) 0.4465(4) 0.3862(4) 0.0144(11) Uani 1 1 d . . . . .
C5 C 0.4505(4) 0.8546(4) 0.4629(4) 0.0189(12) Uani 1 1 d . . . . .
O21 O 1.1094(3) 0.6318(4) 0.1657(4) 0.0576(17) Uani 1 1 d . U . . .
C6 C 0.3082(4) 1.0806(4) 0.3146(4) 0.0184(12) Uani 1 1 d . . . . .
H6A H 0.312133 1.119399 0.354832 0.022 Uiso 1 1 calc R U . . .
H6B H 0.235668 1.094559 0.292953 0.022 Uiso 1 1 calc R U . . .
C7 C 0.3892(4) 1.1111(4) 0.2393(4) 0.0166(11) Uani 1 1 d . . . . .
C8 C 0.2250(4) 0.9436(4) 0.4112(4) 0.0216(13) Uani 1 1 d . . . . .
H8A H 0.189911 0.993708 0.437337 0.026 Uiso 1 1 calc R U . . .
H8B H 0.242467 0.884574 0.457380 0.026 Uiso 1 1 calc R U . . .
O19 O 0.7921(4) 0.6406(3) 0.5054(3) 0.0403(11) Uani 1 1 d . U . . .
C3 C 0.6501(4) 0.6177(4) 0.0679(4) 0.0200(12) Uani 1 1 d . . . . .
C10 C 0.1687(4) 0.9302(4) 0.1603(4) 0.0205(12) Uani 1 1 d . . . . .
C11 C 0.1485(4) 0.9237(4) 0.3501(4) 0.0210(13) Uani 1 1 d . . . . .
H11A H 0.080550 0.906948 0.381607 0.025 Uiso 1 1 calc R U . . .
H11B H 0.132952 0.982446 0.303236 0.025 Uiso 1 1 calc R U . . .
C12 C 0.6821(4) 0.3821(4) 0.4069(4) 0.0195(12) Uani 1 1 d . . . . .
H12A H 0.711327 0.394485 0.456517 0.023 Uiso 1 1 calc R U . . .
H12B H 0.668753 0.314011 0.422719 0.023 Uiso 1 1 calc R U . . .
C13 C 0.1405(4) 0.8449(4) 0.2359(4) 0.0231(13) Uani 1 1 d . . . . .
H13A H 0.062627 0.850024 0.248197 0.028 Uiso 1 1 calc R U . . .
H13B H 0.162163 0.784142 0.220494 0.028 Uiso 1 1 calc R U . . .
C14 C 0.1858(4) 0.7485(4) 0.3790(4) 0.0184(12) Uani 1 1 d . . . . .
H14A H 0.113203 0.730591 0.378473 0.022 Uiso 1 1 calc R U . . .
H14B H 0.195016 0.755552 0.436300 0.022 Uiso 1 1 calc R U . . .
C15 C 0.7427(5) 0.3453(4) 0.2714(4) 0.0255(14) Uani 1 1 d . . . . .
H15A H 0.665294 0.351942 0.263403 0.031 Uiso 1 1 calc R U . . .
H15B H 0.766260 0.276425 0.295345 0.031 Uiso 1 1 calc R U . . .
C16 C 0.7993(5) 0.6181(4) 0.4361(4) 0.0290(15) Uani 1 1 d . . . . .
C17 C 0.8014(5) 0.3816(4) 0.1839(5) 0.0305(16) Uani 1 1 d . . . . .
C18 C 1.0204(4) 0.6125(4) 0.2063(5) 0.0338(17) Uani 1 1 d . . . . .
C19 C 0.4114(4) 0.9625(4) 0.4245(4) 0.0177(12) Uani 1 1 d . . . . .
H19A H 0.383142 0.991016 0.471097 0.021 Uiso 1 1 calc R U . . .
H19B H 0.472489 0.996572 0.395454 0.021 Uiso 1 1 calc R U . . .
C20 C 0.8741(4) 0.3653(4) 0.3657(5) 0.0339(17) Uani 1 1 d . . . . .
H20A H 0.923136 0.357363 0.317314 0.041 Uiso 1 1 calc R U . . .
H20B H 0.873395 0.301887 0.407845 0.041 Uiso 1 1 calc R U . . .
C21 C 0.9157(4) 0.4351(4) 0.4069(5) 0.0327(17) Uani 1 1 d . . . . .
H21A H 0.868187 0.441754 0.456415 0.039 Uiso 1 1 calc R U . . .
H21B H 0.987595 0.409228 0.427579 0.039 Uiso 1 1 calc R U . . .
C22 C 1.0241(4) 0.5332(5) 0.2925(5) 0.0362(18) Uani 1 1 d . . . . .
H22A H 1.042899 0.470001 0.281109 0.043 Uiso 1 1 calc R U . . .
H22B H 1.080655 0.543360 0.326234 0.043 Uiso 1 1 calc R U . . .
C23 C 0.9112(5) 0.6076(5) 0.3897(5) 0.0354(17) Uani 1 1 d . . . . .
H23A H 0.923866 0.669648 0.348655 0.042 Uiso 1 1 calc R U . . .
H23B H 0.966740 0.591501 0.432098 0.042 Uiso 1 1 calc R U . . .
Na1 Na 0.44998(15) 0.62408(15) 0.21344(15) 0.0184(5) Uani 1 1 d . . . . .
Na2 Na 0.52581(16) 0.64010(15) 0.41226(15) 0.0201(5) Uani 1 1 d . . . . .
Na3 Na 0.60818(16) 1.03073(15) 0.13048(15) 0.0218(5) Uani 1 1 d . . . . .
Na4 Na 0.32726(16) 0.43681(15) 0.37990(15) 0.0221(5) Uani 1 1 d . . . . .
Na5 Na 0.4889(2) 0.72992(15) -0.09021(16) 0.0293(6) Uani 1 1 d . . . . .
Na6 Na 0.62862(16) 0.93148(15) -0.04696(16) 0.0234(5) Uani 1 1 d . . . . .
Na7 Na 0.500000 0.500000 0.000000 0.0444(11) Uani 1 2 d S . P . .
Na8 Na 0.06227(19) 1.14082(18) 0.0682(2) 0.0445(8) Uani 1 1 d . . . . .
O7W O 0.4160(3) 0.3088(3) 0.3267(3) 0.0287(9) Uani 1 1 d . U . . .
H7WA H 0.465222 0.265970 0.365095 0.043 Uiso 1 1 d R U . . .
H7WB H 0.462842 0.330140 0.278045 0.043 Uiso 1 1 d R U . . .
O3W O 0.7655(3) 0.8040(3) -0.0672(3) 0.0311(9) Uani 1 1 d . U . . .
O8W O 0.3058(3) 0.5248(3) 0.2242(3) 0.0255(8) Uani 1 1 d . U . . .
O5W O 0.4958(3) 0.5910(3) -0.1587(3) 0.0325(9) Uani 1 1 d . U . . .
O2W O 0.7459(3) 0.9732(3) 0.0468(3) 0.0307(9) Uani 1 1 d . U . . .
O11W O 0.0646(3) 1.1475(3) -0.0817(3) 0.0389(11) Uani 1 1 d . U . . .
H11C H 0.006410 1.120191 -0.096467 0.058 Uiso 1 1 d R U . . .
H11D H 0.053556 1.211403 -0.117887 0.058 Uiso 1 1 d R U . . .
O6W O 0.6610(7) 0.3795(6) 0.0149(6) 0.0262(14) Uani 0.5 1 d . U P . .
O4W O 0.3701(7) 0.6418(6) 0.0201(6) 0.0306(12) Uani 0.5 1 d . U P . .
O12W O -0.0288(4) 1.3041(4) 0.0144(4) 0.0618(13) Uani 1 1 d . U . . .
Na9 Na 0.0777(3) 1.4209(3) -0.0493(3) 0.0238(10) Uani 0.5 1 d . . P . .
O1W O 0.6631(3) 1.1682(3) 0.1706(3) 0.0287(9) Uani 1 1 d . U . . .
O13W O 0.0797(7) 1.4809(6) 0.0161(6) 0.0347(16) Uani 0.5 1 d . U P A 1
O14W O 0.1726(7) 1.4464(6) 0.0697(6) 0.0351(16) Uani 0.5 1 d . U P A .
O15W O 0.2433(6) 1.4092(6) 0.1329(6) 0.0284(17) Uani 0.5 1 d . U P . .
O9W O -0.1106(5) 1.1016(5) 0.1165(5) 0.0949(19) Uani 1 1 d . U . . .
O10W O 0.0183(5) 1.1660(4) 0.2277(5) 0.096(2) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O4 2.537(4) . ?
La1 O16 2.561(3) . ?
La1 O1 2.647(3) . ?
La1 O5 2.593(4) . ?
La1 O12 2.590(3) . ?
La1 O10 2.563(4) . ?
La1 O2 2.560(3) . ?
La1 O14 2.533(4) . ?
La1 N1 2.789(4) . ?
La1 N2 2.782(4) . ?
La1 C1 3.003(5) . ?
La1 C2 2.990(6) . ?
La2 O1 2.673(3) . ?
La2 O24 2.590(4) . ?
La2 O3 2.551(4) . ?
La2 O8 2.550(4) . ?
La2 O20 2.575(3) . ?
La2 O18 2.573(4) . ?
La2 O22 2.592(4) . ?
La2 O7 2.534(4) . ?
La2 N3 2.785(4) . ?
La2 C1 3.014(5) . ?
La2 N4 2.783(5) . ?
La2 C3 2.989(6) . ?
O4 C2 1.297(6) . ?
O4 Na3 2.564(4) . ?
O4 Na6 2.745(4) . ?
O4 Na6 2.439(4) 2_675 ?
O16 C9 1.279(6) . ?
O16 Na1 2.318(4) . ?
O16 Na2 2.625(4) . ?
O1 C1 1.309(6) . ?
O1 Na1 2.639(4) . ?
O1 Na2 2.570(4) . ?
O5 C2 1.302(6) . ?
O5 Na1 2.359(4) . ?
O12 C7 1.259(6) . ?
O12 Na3 2.349(4) . ?
O12 Na6 2.721(5) 2_675 ?
O24 C4 1.273(6) . ?
O24 Na1 2.419(4) . ?
O24 Na2 2.605(4) . ?
O3 C1 1.273(6) . ?
O10 C5 1.261(6) . ?
O10 Na2 2.360(4) . ?
O2 C1 1.280(6) . ?
O2 Na3 2.483(4) . ?
O8 C3 1.315(7) . ?
O8 Na1 2.316(4) . ?
O20 C18 1.250(6) . ?
O20 Na9 2.556(6) 2_675 ?
O18 C16 1.271(7) . ?
O18 Na2 2.415(4) . ?
O14 C10 1.268(6) . ?
O14 Na6 2.466(4) 2_675 ?
O25 C4 1.237(6) . ?
O25 Na2 3.002(4) . ?
O25 Na2 2.314(4) 2_666 ?
O25 Na4 2.366(4) . ?
O6 C2 1.272(6) . ?
O6 Na3 2.456(4) 2_675 ?
O6 Na5 2.335(4) . ?
O6 Na6 2.381(4) . ?
O22 C17 1.266(7) . ?
O22 Na9 2.391(6) 2_675 ?
N1 C11 1.464(7) . ?
N1 C13 1.470(7) . ?
N1 C14 1.486(6) . ?
O13 C7 1.252(6) . ?
O13 Na5 2.359(5) 2_675 ?
O17 C9 1.234(6) . ?
O17 Na4 2.272(4) . ?
O9 C3 1.250(7) . ?
O9 Na5 2.372(5) . ?
O9 Na7 2.337(4) . ?
N2 C6 1.473(6) . ?
N2 C8 1.485(6) . ?
N2 C19 1.477(7) . ?
O15 C10 1.261(7) . ?
O15 Na8 2.479(5) . ?
O11 C5 1.248(7) . ?
O7 C3 1.293(6) . ?
O7 Na9 2.608(6) 2_675 ?
N3 C12 1.465(7) . ?
N3 C15 1.481(8) . ?
N3 C20 1.488(7) . ?
C2 Na6 2.900(6) . ?
C9 C14 1.520(7) . ?
N4 C21 1.484(7) . ?
N4 C22 1.465(7) . ?
N4 C23 1.456(8) . ?
O23 C17 1.248(8) . ?
C4 C12 1.529(7) . ?
C4 Na2 2.903(6) . ?
C4 Na4 3.104(5) . ?
C5 C19 1.528(7) . ?
O21 C18 1.258(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.510(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C11 1.524(8) . ?
O19 C16 1.234(8) . ?
O19 Na4 2.378(5) 2_666 ?
C3 Na7 3.110(6) . ?
C10 C13 1.517(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C17 1.515(8) . ?
C16 C23 1.534(9) . ?
C18 C22 1.525(8) . ?
C18 Na9 3.063(9) 2_675 ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.505(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
Na1 Na2 3.475(3) . ?
Na1 Na4 3.611(3) . ?
Na1 O8W 2.393(4) . ?
Na2 Na4 3.756(3) 2_666 ?
Na3 Na5 3.388(3) 2_675 ?
Na3 Na6 3.499(3) . ?
Na3 Na6 3.254(3) 2_675 ?
Na3 O2W 2.301(5) . ?
Na3 O1W 2.426(4) . ?
Na4 O7W 2.349(4) . ?
Na4 O8W 2.483(5) . ?
Na5 Na6 3.800(3) . ?
Na5 Na7 3.198(2) . ?
Na5 O5W 2.518(5) . ?
Na5 O6W 2.591(8) 2_665 ?
Na5 O4W 2.389(9) . ?
Na5 O1W 2.451(5) 2_675 ?
Na6 O3W 2.406(4) . ?
Na6 O2W 2.414(5) . ?
Na7 O5W 2.518(5) 2_665 ?
Na7 O5W 2.518(5) . ?
Na7 O6W 2.452(8) . ?
Na7 O6W 2.452(8) 2_665 ?
Na7 O4W 2.507(8) 2_665 ?
Na7 O4W 2.507(8) . ?
Na8 O3W 2.373(5) 2_675 ?
Na8 O11W 2.378(6) . ?
Na8 O12W 2.420(5) . ?
Na8 Na9 3.952(5) . ?
Na8 O9W 2.308(7) . ?
Na8 O10W 2.687(9) . ?
O7W H7WA 0.9403 . ?
O7W H7WB 0.9380 . ?
O11W H11C 0.9404 . ?
O11W H11D 0.9382 . ?
O6W O4W 0.848(10) 2_665 ?
O12W Na9 2.233(7) . ?
Na9 Na9 3.430(9) 2_585 ?
Na9 O13W 1.534(10) . ?
Na9 O13W 2.375(9) 2_585 ?
Na9 O14W 2.457(11) . ?
O13W O14W 1.449(12) . ?
O14W O15W 1.346(12) . ?

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
O4 La1 O16 121.02(11) . . ?
O4 La1 O1 78.68(11) . . ?
O4 La1 O5 51.20(11) . . ?
O4 La1 O12 69.54(11) . . ?
O4 La1 O10 145.42(11) . . ?
O4 La1 O2 71.72(12) . . ?
O4 La1 N1 129.72(12) . . ?
O4 La1 N2 129.88(12) . . ?
O4 La1 C1 70.85(13) . . ?
O4 La1 C2 25.48(12) . . ?
O16 La1 O1 69.97(10) . . ?
O16 La1 O5 71.76(12) . . ?
O16 La1 O12 168.75(12) . . ?
O16 La1 O10 69.47(12) . . ?
O16 La1 N1 61.62(11) . . ?
O16 La1 N2 107.54(12) . . ?
O16 La1 C1 94.57(13) . . ?
O16 La1 C2 96.57(13) . . ?
O1 La1 N1 131.45(11) . . ?
O1 La1 N2 133.23(12) . . ?
O1 La1 C1 25.82(12) . . ?
O1 La1 C2 73.78(12) . . ?
O5 La1 O1 72.04(11) . . ?
O5 La1 N1 95.46(12) . . ?
O5 La1 N2 153.88(12) . . ?
O5 La1 C1 86.63(14) . . ?
O5 La1 C2 25.73(12) . . ?
O12 La1 O1 118.27(11) . . ?
O12 La1 O5 117.22(12) . . ?
O12 La1 N1 109.25(11) . . ?
O12 La1 N2 61.34(12) . . ?
O12 La1 C1 92.80(13) . . ?
O12 La1 C2 93.31(13) . . ?
O10 La1 O1 74.87(12) . . ?
O10 La1 O5 135.52(11) . . ?
O10 La1 O12 104.30(12) . . ?
O10 La1 N1 84.79(12) . . ?
O10 La1 N2 61.85(12) . . ?
O10 La1 C1 75.66(14) . . ?
O10 La1 C2 148.48(12) . . ?
O2 La1 O16 116.17(11) . . ?
O2 La1 O1 50.55(10) . . ?
O2 La1 O5 104.95(11) . . ?
O2 La1 O12 69.42(11) . . ?
O2 La1 O10 74.34(12) . . ?
O2 La1 N1 157.66(13) . . ?
O2 La1 N2 98.68(12) . . ?
O2 La1 C1 25.01(13) . . ?
O2 La1 C2 88.15(13) . . ?
O14 La1 O4 72.90(12) . . ?
O14 La1 O16 107.95(11) . . ?
O14 La1 O1 144.91(12) . . ?
O14 La1 O5 74.20(12) . . ?
O14 La1 O12 70.14(11) . . ?
O14 La1 O10 138.82(12) . . ?
O14 La1 O2 133.22(11) . . ?
O14 La1 N1 61.01(12) . . ?
O14 La1 N2 81.59(13) . . ?
O14 La1 C1 143.46(14) . . ?
O14 La1 C2 71.69(13) . . ?
N1 La1 C1 153.66(13) . . ?
N1 La1 C2 114.10(14) . . ?
N2 La1 N1 63.63(12) . . ?
N2 La1 C1 119.16(14) . . ?
N2 La1 C2 148.49(13) . . ?
C2 La1 C1 77.58(15) . . ?
O1 La2 N3 126.44(12) . . ?
O1 La2 C1 25.73(11) . . ?
O1 La2 N4 125.65(14) . . ?
O1 La2 C3 84.36(13) . . ?
O24 La2 O1 68.56(11) . . ?
O24 La2 O22 102.90(12) . . ?
O24 La2 N3 60.53(12) . . ?
O24 La2 C1 92.64(13) . . ?
O24 La2 N4 110.59(13) . . ?
O24 La2 C3 89.77(14) . . ?
O3 La2 O1 50.43(10) . . ?
O3 La2 O24 115.89(12) . . ?
O3 La2 O20 69.21(12) . . ?
O3 La2 O18 74.07(13) . . ?
O3 La2 O22 140.01(12) . . ?
O3 La2 N3 148.70(15) . . ?
O3 La2 C1 24.70(12) . . ?
O3 La2 N4 92.44(14) . . ?
O3 La2 C3 100.87(14) . . ?
O8 La2 O1 78.76(11) . . ?
O8 La2 O24 64.04(12) . . ?
O8 La2 O3 114.08(12) . . ?
O8 La2 O20 121.58(13) . . ?
O8 La2 O18 129.58(12) . . ?
O8 La2 O22 73.73(13) . . ?
O8 La2 N3 92.77(13) . . ?
O8 La2 C1 97.34(13) . . ?
O8 La2 N4 152.86(14) . . ?
O8 La2 C3 25.96(13) . . ?
O20 La2 O1 118.25(11) . . ?
O20 La2 O24 171.12(12) . . ?
O20 La2 O22 73.72(12) . . ?
O20 La2 N3 111.15(12) . . ?
O20 La2 C1 93.32(13) . . ?
O20 La2 N4 61.09(13) . . ?
O20 La2 C3 96.46(14) . . ?
O18 La2 O1 70.04(12) . . ?
O18 La2 O24 68.02(12) . . ?
O18 La2 O20 108.02(12) . . ?
O18 La2 O22 133.18(13) . . ?
O18 La2 N3 76.43(14) . . ?
O18 La2 C1 69.85(14) . . ?
O18 La2 N4 61.27(14) . . ?
O18 La2 C3 150.65(13) . . ?
O22 La2 O1 152.03(13) . . ?
O22 La2 N3 60.80(14) . . ?
O22 La2 C1 155.82(14) . . ?
O22 La2 N4 82.30(15) . . ?
O22 La2 C3 68.67(14) . . ?
O7 La2 O1 87.02(12) . . ?
O7 La2 O24 114.06(12) . . ?
O7 La2 O3 83.29(13) . . ?
O7 La2 O8 51.20(12) . . ?
O7 La2 O20 73.07(13) . . ?
O7 La2 O18 154.74(12) . . ?
O7 La2 O22 71.93(13) . . ?
O7 La2 N3 127.57(14) . . ?
O7 La2 C1 84.90(14) . . ?
O7 La2 N4 132.12(14) . . ?
O7 La2 C3 25.42(13) . . ?
N3 La2 C1 143.18(15) . . ?
N3 La2 C3 109.99(15) . . ?
N4 La2 N3 63.93(14) . . ?
N4 La2 C1 109.65(15) . . ?
N4 La2 C3 147.85(15) . . ?
C3 La2 C1 93.31(15) . . ?
La1 O4 Na3 92.99(13) . . ?
La1 O4 Na6 161.09(16) . . ?
C2 O4 La1 97.2(3) . . ?
C2 O4 Na3 162.8(3) . . ?
C2 O4 Na6 111.0(3) . 2_675 ?
C2 O4 Na6 83.5(3) . . ?
Na3 O4 Na6 82.38(12) . . ?
Na6 O4 La1 98.22(13) 2_675 . ?
Na6 O4 Na3 81.08(12) 2_675 . ?
Na6 O4 Na6 99.14(14) 2_675 . ?
La1 O16 Na2 91.42(12) . . ?
C9 O16 La1 127.7(3) . . ?
C9 O16 Na1 129.7(3) . . ?
C9 O16 Na2 111.4(3) . . ?
Na1 O16 La1 95.35(14) . . ?
Na1 O16 Na2 89.12(13) . . ?
La1 O1 La2 171.21(16) . . ?
C1 O1 La1 92.4(3) . . ?
C1 O1 La2 91.9(3) . . ?
C1 O1 Na1 159.8(4) . . ?
C1 O1 Na2 116.5(3) . . ?
Na1 O1 La1 86.19(10) . . ?
Na1 O1 La2 87.12(11) . . ?
Na2 O1 La1 90.72(12) . . ?
Na2 O1 La2 94.21(12) . . ?
Na2 O1 Na1 83.69(12) . . ?
C2 O5 La1 94.5(3) . . ?
C2 O5 Na1 132.5(3) . . ?
Na1 O5 La1 93.53(15) . . ?
La1 O12 Na6 90.20(12) . 2_675 ?
C7 O12 La1 125.9(3) . . ?
C7 O12 Na3 135.6(3) . . ?
C7 O12 Na6 108.4(3) . 2_675 ?
Na3 O12 La1 96.92(13) . . ?
Na3 O12 Na6 79.48(13) . 2_675 ?
La2 O24 Na2 95.36(13) . . ?
C4 O24 La2 124.2(3) . . ?
C4 O24 Na1 141.9(3) . . ?
C4 O24 Na2 90.2(3) . . ?
Na1 O24 La2 93.84(14) . . ?
Na1 O24 Na2 87.43(13) . . ?
C1 O3 La2 98.5(3) . . ?
C5 O10 La1 124.5(3) . . ?
C5 O10 Na2 137.1(4) . . ?
Na2 O10 La1 97.79(15) . . ?
C1 O2 La1 97.2(3) . . ?
C1 O2 Na3 122.4(4) . . ?
Na3 O2 La1 94.39(13) . . ?
C3 O8 La2 96.0(3) . . ?
C3 O8 Na1 127.0(3) . . ?
Na1 O8 La2 97.44(16) . . ?
C18 O20 La2 126.8(4) . . ?
C18 O20 Na9 101.6(4) . 2_675 ?
Na9 O20 La2 91.19(15) 2_675 . ?
C16 O18 La2 120.7(4) . . ?
C16 O18 Na2 133.5(4) . . ?
Na2 O18 La2 100.68(15) . . ?
C10 O14 La1 120.4(3) . . ?
C10 O14 Na6 134.7(4) . 2_675 ?
Na6 O14 La1 97.62(13) 2_675 . ?
C4 O25 Na2 73.4(3) . . ?
C4 O25 Na2 136.7(4) . 2_666 ?
C4 O25 Na4 115.4(4) . . ?
Na2 O25 Na2 107.42(15) 2_666 . ?
Na2 O25 Na4 106.74(16) 2_666 . ?
Na4 O25 Na2 102.73(13) . . ?
C2 O6 Na3 121.5(3) . 2_675 ?
C2 O6 Na5 139.6(3) . . ?
C2 O6 Na6 100.7(3) . . ?
Na5 O6 Na3 89.97(16) . 2_675 ?
Na5 O6 Na6 107.39(17) . . ?
Na6 O6 Na3 84.53(14) . 2_675 ?
C17 O22 La2 119.2(4) . . ?
C17 O22 Na9 141.8(5) . 2_675 ?
Na9 O22 La2 94.63(17) 2_675 . ?
C11 N1 La1 112.6(3) . . ?
C11 N1 C13 111.2(4) . . ?
C11 N1 C14 109.8(4) . . ?
C13 N1 La1 102.9(3) . . ?
C13 N1 C14 108.3(4) . . ?
C14 N1 La1 111.7(3) . . ?
C7 O13 Na5 124.3(4) . 2_675 ?
C9 O17 Na4 131.3(4) . . ?
C3 O9 Na5 127.2(4) . . ?
C3 O9 Na7 117.0(4) . . ?
Na7 O9 Na5 85.56(15) . . ?
C6 N2 La1 111.4(3) . . ?
C6 N2 C8 110.2(4) . . ?
C6 N2 C19 109.0(4) . . ?
C8 N2 La1 113.4(3) . . ?
C19 N2 La1 104.4(3) . . ?
C19 N2 C8 108.2(4) . . ?
C10 O15 Na8 109.9(4) . . ?
La2 O7 Na9 90.92(16) . 2_675 ?
C3 O7 La2 97.3(3) . . ?
C3 O7 Na9 114.6(3) . 2_675 ?
C12 N3 La2 110.9(3) . . ?
C12 N3 C15 110.2(4) . . ?
C12 N3 C20 110.2(5) . . ?
C15 N3 La2 104.9(3) . . ?
C15 N3 C20 108.4(5) . . ?
C20 N3 La2 111.9(3) . . ?
La1 C1 La2 123.67(18) . . ?
O1 C1 La1 61.7(2) . . ?
O1 C1 La2 62.4(3) . . ?
O3 C1 La1 172.2(4) . . ?
O3 C1 La2 56.8(3) . . ?
O3 C1 O1 119.2(5) . . ?
O3 C1 O2 122.2(5) . . ?
O2 C1 La1 57.8(2) . . ?
O2 C1 La2 176.8(4) . . ?
O2 C1 O1 118.5(4) . . ?
O4 C2 La1 57.3(3) . . ?
O4 C2 O5 117.1(5) . . ?
O4 C2 Na6 70.1(3) . . ?
O5 C2 La1 59.8(3) . . ?
O5 C2 Na6 161.1(3) . . ?
O6 C2 La1 177.7(4) . . ?
O6 C2 O4 120.4(5) . . ?
O6 C2 O5 122.4(5) . . ?
O6 C2 Na6 53.8(3) . . ?
Na6 C2 La1 124.38(18) . . ?
O16 C9 C14 117.5(4) . . ?
O17 C9 O16 125.2(5) . . ?
O17 C9 C14 117.2(5) . . ?
C21 N4 La2 114.3(3) . . ?
C22 N4 La2 112.2(4) . . ?
C22 N4 C21 109.5(4) . . ?
C23 N4 La2 100.8(3) . . ?
C23 N4 C21 109.7(5) . . ?
C23 N4 C22 110.0(5) . . ?
O24 C4 C12 117.7(4) . . ?
O24 C4 Na2 63.8(3) . . ?
O24 C4 Na4 91.0(3) . . ?
O25 C4 O24 124.7(5) . . ?
O25 C4 C12 117.5(5) . . ?
O25 C4 Na2 82.4(3) . . ?
O25 C4 Na4 43.5(3) . . ?
C12 C4 Na2 124.4(3) . . ?
C12 C4 Na4 142.4(3) . . ?
Na2 C4 Na4 88.98(14) . . ?
O10 C5 C19 115.9(5) . . ?
O11 C5 O10 125.7(5) . . ?
O11 C5 C19 118.4(5) . . ?
N2 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
N2 C6 C7 113.5(4) . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
O12 C7 C6 118.6(5) . . ?
O13 C7 O12 124.5(5) . . ?
O13 C7 C6 116.7(5) . . ?
N2 C8 H8A 109.7 . . ?
N2 C8 H8B 109.7 . . ?
N2 C8 C11 109.6(5) . . ?
H8A C8 H8B 108.2 . . ?
C11 C8 H8A 109.7 . . ?
C11 C8 H8B 109.7 . . ?
C16 O19 Na4 119.5(4) . 2_666 ?
La2 C3 Na7 134.41(19) . . ?
O8 C3 La2 58.1(3) . . ?
O8 C3 Na7 79.5(3) . . ?
O9 C3 La2 172.0(4) . . ?
O9 C3 O8 120.8(5) . . ?
O9 C3 O7 124.5(5) . . ?
O9 C3 Na7 42.0(3) . . ?
O7 C3 La2 57.2(3) . . ?
O7 C3 O8 114.7(5) . . ?
O7 C3 Na7 163.4(4) . . ?
O14 C10 C13 118.5(5) . . ?
O15 C10 O14 122.6(5) . . ?
O15 C10 C13 118.8(5) . . ?
N1 C11 C8 111.4(4) . . ?
N1 C11 H11A 109.4 . . ?
N1 C11 H11B 109.4 . . ?
C8 C11 H11A 109.4 . . ?
C8 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N3 C12 C4 112.9(4) . . ?
N3 C12 H12A 109.0 . . ?
N3 C12 H12B 109.0 . . ?
C4 C12 H12A 109.0 . . ?
C4 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N1 C13 C10 110.6(5) . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N1 C14 C9 113.1(4) . . ?
N1 C14 H14A 109.0 . . ?
N1 C14 H14B 109.0 . . ?
C9 C14 H14A 109.0 . . ?
C9 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N3 C15 H15A 109.1 . . ?
N3 C15 H15B 109.1 . . ?
N3 C15 C17 112.5(5) . . ?
H15A C15 H15B 107.8 . . ?
C17 C15 H15A 109.1 . . ?
C17 C15 H15B 109.1 . . ?
O18 C16 C23 115.4(6) . . ?
O19 C16 O18 125.4(6) . . ?
O19 C16 C23 119.2(6) . . ?
O22 C17 C15 118.6(6) . . ?
O23 C17 O22 124.7(6) . . ?
O23 C17 C15 116.6(5) . . ?
O20 C18 O21 123.8(6) . . ?
O20 C18 C22 118.5(5) . . ?
O20 C18 Na9 54.8(4) . 2_675 ?
O21 C18 C22 117.5(5) . . ?
O21 C18 Na9 93.3(5) . 2_675 ?
C22 C18 Na9 120.3(4) . 2_675 ?
N2 C19 C5 111.9(4) . . ?
N2 C19 H19A 109.2 . . ?
N2 C19 H19B 109.2 . . ?
C5 C19 H19A 109.2 . . ?
C5 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
N3 C20 H20A 109.1 . . ?
N3 C20 H20B 109.1 . . ?
N3 C20 C21 112.5(5) . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
N4 C21 C20 110.8(6) . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
N4 C22 C18 112.9(5) . . ?
N4 C22 H22A 109.0 . . ?
N4 C22 H22B 109.0 . . ?
C18 C22 H22A 109.0 . . ?
C18 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
N4 C23 C16 112.3(5) . . ?
N4 C23 H23A 109.1 . . ?
N4 C23 H23B 109.1 . . ?
C16 C23 H23A 109.1 . . ?
C16 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
La1 Na1 La2 93.68(5) . . ?
O16 Na1 La1 44.92(9) . . ?
O16 Na1 La2 111.72(11) . . ?
O16 Na1 O1 73.81(13) . . ?
O16 Na1 O5 80.47(14) . . ?
O16 Na1 O24 92.76(15) . . ?
O16 Na1 Na2 49.05(10) . . ?
O16 Na1 Na4 69.69(11) . . ?
O16 Na1 O8W 88.27(15) . . ?
O1 Na1 La1 47.01(8) . . ?
O1 Na1 La2 46.83(8) . . ?
O1 Na1 Na2 47.31(10) . . ?
O1 Na1 Na4 120.03(12) . . ?
O5 Na1 La1 45.78(10) . . ?
O5 Na1 La2 108.32(11) . . ?
O5 Na1 O1 75.92(13) . . ?
O5 Na1 O24 147.45(15) . . ?
O5 Na1 Na2 108.53(12) . . ?
O5 Na1 Na4 138.36(12) . . ?
O5 Na1 O8W 109.91(15) . . ?
O24 Na1 La1 108.98(11) . . ?
O24 Na1 La2 44.90(9) . . ?
O24 Na1 O1 71.63(13) . . ?
O24 Na1 Na2 48.50(11) . . ?
O24 Na1 Na4 64.59(10) . . ?
O8 Na1 La1 122.68(11) . . ?
O8 Na1 La2 43.70(11) . . ?
O8 Na1 O16 155.37(17) . . ?
O8 Na1 O1 83.72(14) . . ?
O8 Na1 O5 104.04(15) . . ?
O8 Na1 O24 70.24(14) . . ?
O8 Na1 Na2 107.69(13) . . ?
O8 Na1 Na4 115.28(12) . . ?
O8 Na1 O8W 112.02(16) . . ?
Na2 Na1 La1 63.15(5) . . ?
Na2 Na1 La2 65.08(5) . . ?
Na2 Na1 Na4 72.91(7) . . ?
Na4 Na1 La1 114.51(7) . . ?
Na4 Na1 La2 109.38(6) . . ?
O8W Na1 La1 123.39(11) . . ?
O8W Na1 La2 139.21(11) . . ?
O8W Na1 O1 160.21(17) . . ?
O8W Na1 O24 101.59(14) . . ?
O8W Na1 Na2 114.11(13) . . ?
O8W Na1 Na4 43.19(11) . . ?
La1 Na2 La2 89.20(5) . . ?
La1 Na2 Na4 140.90(7) . 2_666 ?
O16 Na2 La1 43.61(8) . . ?
O16 Na2 La2 99.72(10) . . ?
O16 Na2 O25 89.87(12) . . ?
O16 Na2 C4 95.77(14) . . ?
O16 Na2 Na1 41.83(9) . . ?
O16 Na2 Na4 155.37(12) . 2_666 ?
O1 Na2 La1 45.48(8) . . ?
O1 Na2 La2 43.94(8) . . ?
O1 Na2 O16 70.20(12) . . ?
O1 Na2 O24 69.91(13) . . ?
O1 Na2 O25 115.22(13) . . ?
O1 Na2 C4 95.29(15) . . ?
O1 Na2 Na1 49.00(9) . . ?
O1 Na2 Na4 132.48(11) . 2_666 ?
O24 Na2 La1 101.96(11) . . ?
O24 Na2 La2 42.16(8) . . ?
O24 Na2 O16 81.97(13) . . ?
O24 Na2 O25 46.05(11) . . ?
O24 Na2 C4 26.00(13) . . ?
O24 Na2 Na1 44.07(9) . . ?
O24 Na2 Na4 112.74(11) . 2_666 ?
O10 Na2 La1 43.17(10) . . ?
O10 Na2 La2 120.11(12) . . ?
O10 Na2 O16 71.49(13) . . ?
O10 Na2 O1 79.85(14) . . ?
O10 Na2 O24 145.11(16) . . ?
O10 Na2 O18 118.40(15) . . ?
O10 Na2 O25 151.04(14) . . ?
O10 Na2 C4 167.23(17) . . ?
O10 Na2 Na1 102.41(12) . . ?
O10 Na2 Na4 100.35(12) . 2_666 ?
O18 Na2 La1 115.21(12) . . ?
O18 Na2 La2 41.16(11) . . ?
O18 Na2 O16 140.57(16) . . ?
O18 Na2 O1 74.26(14) . . ?
O18 Na2 O24 70.11(14) . . ?
O18 Na2 O25 90.15(13) . . ?
O18 Na2 C4 70.85(14) . . ?
O18 Na2 Na1 100.70(13) . . ?
O18 Na2 Na4 63.95(12) . 2_666 ?
O25 Na2 La1 130.97(10) . . ?
O25 Na2 La1 136.25(11) 2_666 . ?
O25 Na2 La2 84.03(9) . . ?
O25 Na2 La2 133.56(11) 2_666 . ?
O25 Na2 O16 119.24(14) 2_666 . ?
O25 Na2 O1 168.69(15) 2_666 . ?
O25 Na2 O24 116.01(14) 2_666 . ?
O25 Na2 O10 96.89(15) 2_666 . ?
O25 Na2 O18 98.24(15) 2_666 . ?
O25 Na2 O25 72.58(15) 2_666 . ?
O25 Na2 C4 90.04(15) 2_666 . ?
O25 Na2 Na1 142.07(12) 2_666 . ?
O25 Na2 Na1 74.81(10) . . ?
O25 Na2 Na4 87.39(9) . 2_666 ?
O25 Na2 Na4 37.11(10) 2_666 2_666 ?
C4 Na2 La1 126.17(13) . . ?
C4 Na2 La2 60.01(11) . . ?
C4 Na2 O25 24.11(12) . . ?
C4 Na2 Na1 66.07(12) . . ?
C4 Na2 Na4 91.66(12) . 2_666 ?
Na1 Na2 La1 60.22(5) . . ?
Na1 Na2 La2 59.79(5) . . ?
Na1 Na2 Na4 156.80(8) . 2_666 ?
Na4 Na2 La2 104.32(6) 2_666 . ?
O4 Na3 La1 43.21(9) . . ?
O4 Na3 Na5 117.53(11) . 2_675 ?
O4 Na3 Na6 51.04(10) . . ?
O4 Na3 Na6 47.78(9) . 2_675 ?
O12 Na3 La1 44.01(9) . . ?
O12 Na3 O4 72.88(13) . . ?
O12 Na3 O2 74.68(13) . . ?
O12 Na3 O6 86.97(14) . 2_675 ?
O12 Na3 Na5 70.52(11) . 2_675 ?
O12 Na3 Na6 55.30(11) . 2_675 ?
O12 Na3 Na6 120.54(12) . . ?
O12 Na3 O1W 89.88(15) . . ?
O2 Na3 La1 43.62(8) . . ?
O2 Na3 O4 72.52(13) . . ?
O2 Na3 Na5 137.68(13) . 2_675 ?
O2 Na3 Na6 108.46(11) . 2_675 ?
O2 Na3 Na6 101.93(11) . . ?
O6 Na3 La1 111.69(11) 2_675 . ?
O6 Na3 O4 86.37(14) 2_675 . ?
O6 Na3 O2 155.21(15) 2_675 . ?
O6 Na3 Na5 43.56(11) 2_675 2_675 ?
O6 Na3 Na6 46.75(10) 2_675 2_675 ?
O6 Na3 Na6 72.95(11) 2_675 . ?
Na5 Na3 La1 113.52(7) 2_675 . ?
Na5 Na3 Na6 116.12(8) 2_675 . ?
Na6 Na3 La1 65.14(5) 2_675 . ?
Na6 Na3 La1 92.69(6) . . ?
Na6 Na3 Na5 69.77(7) 2_675 2_675 ?
Na6 Na3 Na6 71.52(7) 2_675 . ?
O2W Na3 La1 118.78(13) . . ?
O2W Na3 O4 88.29(15) . . ?
O2W Na3 O12 160.92(17) . . ?
O2W Na3 O2 97.09(15) . . ?
O2W Na3 O6 95.08(16) . 2_675 ?
O2W Na3 Na5 122.99(14) . 2_675 ?
O2W Na3 Na6 113.74(14) . 2_675 ?
O2W Na3 Na6 43.33(12) . . ?
O2W Na3 O1W 109.19(16) . . ?
O1W Na3 La1 126.77(13) . . ?
O1W Na3 O4 160.80(15) . . ?
O1W Na3 O2 111.69(16) . . ?
O1W Na3 O6 84.28(15) . 2_675 ?
O1W Na3 Na5 46.31(11) . 2_675 ?
O1W Na3 Na6 139.86(13) . . ?
O1W Na3 Na6 115.25(12) . 2_675 ?
O25 Na4 C4 21.11(14) . . ?
O25 Na4 O19 107.27(17) . 2_666 ?
O25 Na4 Na1 79.82(11) . . ?
O25 Na4 Na2 36.15(10) . 2_666 ?
O25 Na4 Na2 44.04(10) . . ?
O25 Na4 O8W 118.41(15) . . ?
O17 Na4 O25 99.84(16) . . ?
O17 Na4 C4 104.33(15) . . ?
O17 Na4 O19 87.58(17) . 2_666 ?
O17 Na4 Na1 73.77(12) . . ?
O17 Na4 Na2 95.59(14) . 2_666 ?
O17 Na4 Na2 60.78(11) . . ?
O17 Na4 O7W 166.44(19) . . ?
O17 Na4 O8W 82.29(16) . . ?
C4 Na4 Na1 62.48(11) . . ?
C4 Na4 Na2 43.55(10) . . ?
C4 Na4 Na2 57.02(11) . 2_666 ?
O19 Na4 C4 127.54(17) 2_666 . ?
O19 Na4 Na1 161.06(15) 2_666 . ?
O19 Na4 Na2 121.25(15) 2_666 . ?
O19 Na4 Na2 71.22(13) 2_666 2_666 ?
O19 Na4 O8W 134.22(17) 2_666 . ?
Na1 Na4 Na2 52.06(5) . . ?
Na1 Na4 Na2 113.16(7) . 2_666 ?
Na2 Na4 Na2 65.09(6) 2_666 . ?
O7W Na4 O25 82.86(15) . . ?
O7W Na4 C4 73.58(15) . . ?
O7W Na4 O19 104.39(18) . 2_666 ?
O7W Na4 Na1 93.81(13) . . ?
O7W Na4 Na2 115.90(12) . . ?
O7W Na4 Na2 94.30(12) . 2_666 ?
O7W Na4 O8W 84.75(16) . . ?
O8W Na4 C4 98.19(15) . . ?
O8W Na4 Na1 41.27(10) . . ?
O8W Na4 Na2 153.98(12) . 2_666 ?
O8W Na4 Na2 91.90(11) . . ?
O6 Na5 O13 102.69(15) . 2_675 ?
O6 Na5 O9 95.90(17) . . ?
O6 Na5 Na3 46.47(11) . 2_675 ?
O6 Na5 Na6 36.72(10) . . ?
O6 Na5 Na7 121.67(13) . . ?
O6 Na5 O5W 171.80(18) . . ?
O6 Na5 O6W 101.5(2) . 2_665 ?
O6 Na5 O4W 85.7(3) . . ?
O6 Na5 O1W 86.34(15) . 2_675 ?
O13 Na5 O9 99.32(17) 2_675 . ?
O13 Na5 Na3 79.31(11) 2_675 2_675 ?
O13 Na5 Na6 68.77(12) 2_675 . ?
O13 Na5 Na7 123.07(12) 2_675 . ?
O13 Na5 O5W 85.06(15) 2_675 . ?
O13 Na5 O6W 153.4(2) 2_675 2_665 ?
O13 Na5 O4W 171.6(3) 2_675 . ?
O13 Na5 O1W 87.68(16) 2_675 2_675 ?
O9 Na5 Na3 139.35(14) . 2_675 ?
O9 Na5 Na6 87.80(12) . . ?
O9 Na5 Na7 46.76(10) . . ?
O9 Na5 O5W 80.02(15) . . ?
O9 Na5 O6W 88.9(2) . 2_665 ?
O9 Na5 O4W 80.0(2) . . ?
O9 Na5 O1W 171.96(17) . 2_675 ?
Na3 Na5 Na6 53.45(6) 2_675 . ?
Na7 Na5 Na3 157.49(9) . 2_675 ?
Na7 Na5 Na6 132.52(8) . . ?
O5W Na5 Na3 139.31(15) . 2_675 ?
O5W Na5 Na6 148.96(13) . . ?
O5W Na5 Na7 50.57(11) . . ?
O5W Na5 O6W 71.4(2) . 2_665 ?
O6W Na5 Na3 110.47(19) 2_665 2_675 ?
O6W Na5 Na6 137.2(2) 2_665 . ?
O6W Na5 Na7 48.73(18) 2_665 . ?
O4W Na5 Na3 106.7(2) . 2_675 ?
O4W Na5 Na6 119.4(3) . . ?
O4W Na5 Na7 50.8(2) . . ?
O4W Na5 O5W 86.6(3) . . ?
O4W Na5 O6W 19.1(3) . 2_665 ?
O4W Na5 O1W 92.4(2) . 2_675 ?
O1W Na5 Na3 45.69(10) 2_675 2_675 ?
O1W Na5 Na6 98.50(11) 2_675 . ?
O1W Na5 Na7 125.77(12) 2_675 . ?
O1W Na5 O5W 96.76(16) 2_675 . ?
O1W Na5 O6W 83.0(2) 2_675 2_665 ?
La1 Na6 Na5 103.30(7) 2_675 . ?
O4 Na6 La1 41.87(9) 2_675 2_675 ?
O4 Na6 La1 122.34(10) . 2_675 ?
O4 Na6 O4 80.86(14) 2_675 . ?
O4 Na6 O12 68.79(13) 2_675 2_675 ?
O4 Na6 O14 75.77(13) 2_675 2_675 ?
O4 Na6 C2 26.37(12) . . ?
O4 Na6 C2 90.56(14) 2_675 . ?
O4 Na6 Na3 51.14(9) 2_675 2_675 ?
O4 Na6 Na3 76.22(11) 2_675 . ?
O4 Na6 Na3 46.58(9) . . ?
O4 Na6 Na3 77.08(10) . 2_675 ?
O4 Na6 Na5 85.63(9) . . ?
O4 Na6 Na5 107.89(11) 2_675 . ?
O12 Na6 La1 43.49(8) 2_675 2_675 ?
O12 Na6 O4 121.97(13) 2_675 . ?
O12 Na6 C2 104.16(14) 2_675 . ?
O12 Na6 Na3 144.88(11) 2_675 . ?
O12 Na6 Na3 45.23(9) 2_675 2_675 ?
O12 Na6 Na5 60.59(9) 2_675 . ?
O14 Na6 La1 41.86(9) 2_675 2_675 ?
O14 Na6 O4 147.88(14) 2_675 . ?
O14 Na6 O12 68.96(13) 2_675 2_675 ?
O14 Na6 C2 166.13(15) 2_675 . ?
O14 Na6 Na3 103.89(12) 2_675 2_675 ?
O14 Na6 Na3 105.65(12) 2_675 . ?
O14 Na6 Na5 122.33(13) 2_675 . ?
O6 Na6 La1 111.68(12) . 2_675 ?
O6 Na6 O4 50.94(12) . . ?
O6 Na6 O4 90.96(14) . 2_675 ?
O6 Na6 O12 80.55(14) . 2_675 ?
O6 Na6 O14 149.38(17) . 2_675 ?
O6 Na6 C2 25.51(14) . . ?
O6 Na6 Na3 48.72(11) . 2_675 ?
O6 Na6 Na3 97.51(13) . . ?
O6 Na6 Na5 35.90(11) . . ?
O6 Na6 O3W 100.44(15) . . ?
O6 Na6 O2W 128.83(17) . . ?
C2 Na6 La1 124.92(11) . 2_675 ?
C2 Na6 Na3 72.66(12) . . ?
C2 Na6 Na3 64.65(12) . 2_675 ?
C2 Na6 Na5 59.27(12) . . ?
Na3 Na6 La1 63.17(5) 2_675 2_675 ?
Na3 Na6 La1 108.68(6) . 2_675 ?
Na3 Na6 Na3 108.48(7) 2_675 . ?
Na3 Na6 Na5 131.60(8) . . ?
Na3 Na6 Na5 56.78(6) 2_675 . ?
O3W Na6 La1 112.25(13) . 2_675 ?
O3W Na6 O4 124.31(15) . . ?
O3W Na6 O4 154.02(17) . 2_675 ?
O3W Na6 O12 89.99(15) . 2_675 ?
O3W Na6 O14 82.83(14) . 2_675 ?
O3W Na6 C2 109.69(15) . . ?
O3W Na6 Na3 124.49(14) . . ?
O3W Na6 Na3 122.72(14) . 2_675 ?
O3W Na6 Na5 71.52(12) . . ?
O3W Na6 O2W 89.65(16) . . ?
O2W Na6 La1 110.16(12) . 2_675 ?
O2W Na6 O4 82.00(14) . . ?
O2W Na6 O4 101.33(15) . 2_675 ?
O2W Na6 O12 150.09(15) . 2_675 ?
O2W Na6 O14 81.33(15) . 2_675 ?
O2W Na6 C2 104.09(17) . . ?
O2W Na6 Na3 40.86(11) . . ?
O2W Na6 Na3 147.49(13) . 2_675 ?
O2W Na6 Na5 145.92(13) . . ?
O9 Na7 O9 180.0 2_665 . ?
O9 Na7 C3 20.98(15) . . ?
O9 Na7 C3 159.02(15) . 2_665 ?
O9 Na7 C3 20.98(15) 2_665 2_665 ?
O9 Na7 C3 159.02(15) 2_665 . ?
O9 Na7 Na5 132.32(11) . 2_665 ?
O9 Na7 Na5 47.68(11) 2_665 2_665 ?
O9 Na7 Na5 132.32(11) 2_665 . ?
O9 Na7 Na5 47.68(11) . . ?
O9 Na7 O5W 99.31(14) 2_665 . ?
O9 Na7 O5W 80.69(14) . . ?
O9 Na7 O5W 99.31(14) . 2_665 ?
O9 Na7 O5W 80.69(14) 2_665 2_665 ?
O9 Na7 O6W 86.8(2) 2_665 2_665 ?
O9 Na7 O6W 93.2(2) 2_665 . ?
O9 Na7 O6W 93.2(2) . 2_665 ?
O9 Na7 O6W 86.8(2) . . ?
O9 Na7 O4W 101.7(2) . 2_665 ?
O9 Na7 O4W 78.3(2) 2_665 2_665 ?
O9 Na7 O4W 78.3(2) . . ?
O9 Na7 O4W 101.7(2) 2_665 . ?
C3 Na7 C3 180.0 . 2_665 ?
C3 Na7 Na5 62.68(11) 2_665 2_665 ?
C3 Na7 Na5 62.68(11) . . ?
C3 Na7 Na5 117.32(11) . 2_665 ?
C3 Na7 Na5 117.32(11) 2_665 . ?
Na5 Na7 Na5 180.00(3) 2_665 . ?
O5W Na7 C3 101.54(14) 2_665 2_665 ?
O5W Na7 C3 78.46(14) . 2_665 ?
O5W Na7 C3 101.54(14) . . ?
O5W Na7 C3 78.46(14) 2_665 . ?
O5W Na7 Na5 129.43(10) . 2_665 ?
O5W Na7 Na5 129.43(10) 2_665 . ?
O5W Na7 Na5 50.57(10) . . ?
O5W Na7 Na5 50.57(10) 2_665 2_665 ?
O5W Na7 O5W 180.0 . 2_665 ?
O6W Na7 C3 96.8(2) . 2_665 ?
O6W Na7 C3 96.8(2) 2_665 . ?
O6W Na7 C3 83.2(2) 2_665 2_665 ?
O6W Na7 C3 83.2(2) . . ?
O6W Na7 Na5 127.40(19) 2_665 2_665 ?
O6W Na7 Na5 127.40(19) . . ?
O6W Na7 Na5 52.60(19) . 2_665 ?
O6W Na7 Na5 52.60(19) 2_665 . ?
O6W Na7 O5W 106.2(2) 2_665 2_665 ?
O6W Na7 O5W 73.8(2) . 2_665 ?
O6W Na7 O5W 106.2(2) . . ?
O6W Na7 O5W 73.8(2) 2_665 . ?
O6W Na7 O6W 180.0 2_665 . ?
O6W Na7 O4W 160.3(2) 2_665 2_665 ?
O6W Na7 O4W 160.3(2) . . ?
O6W Na7 O4W 19.7(2) . 2_665 ?
O6W Na7 O4W 19.7(2) 2_665 . ?
O4W Na7 C3 78.3(2) . . ?
O4W Na7 C3 101.7(2) . 2_665 ?
O4W Na7 C3 78.3(2) 2_665 2_665 ?
O4W Na7 C3 101.7(2) 2_665 . ?
O4W Na7 Na5 47.6(2) 2_665 2_665 ?
O4W Na7 Na5 47.6(2) . . ?
O4W Na7 Na5 132.4(2) 2_665 . ?
O4W Na7 Na5 132.4(2) . 2_665 ?
O4W Na7 O5W 84.2(2) 2_665 2_665 ?
O4W Na7 O5W 95.8(2) . 2_665 ?
O4W Na7 O5W 84.2(2) . . ?
O4W Na7 O5W 95.8(2) 2_665 . ?
O4W Na7 O4W 180.0(3) . 2_665 ?
O15 Na8 Na6 68.86(11) . 2_675 ?
O15 Na8 Na9 158.65(16) . . ?
O15 Na8 O10W 102.63(19) . . ?
Na6 Na8 Na9 94.78(8) 2_675 . ?
O3W Na8 O15 103.30(15) 2_675 . ?
O3W Na8 Na6 36.36(11) 2_675 2_675 ?
O3W Na8 O11W 97.63(18) 2_675 . ?
O3W Na8 O12W 93.82(18) 2_675 . ?
O3W Na8 Na9 64.96(12) 2_675 . ?
O3W Na8 O10W 88.8(2) 2_675 . ?
O11W Na8 O15 87.84(18) . . ?
O11W Na8 Na6 84.98(13) . 2_675 ?
O11W Na8 O12W 81.1(2) . . ?
O11W Na8 Na9 76.77(14) . . ?
O11W Na8 O10W 166.2(2) . . ?
O12W Na8 O15 160.8(2) . . ?
O12W Na8 Na6 125.25(15) . 2_675 ?
O12W Na8 Na9 30.48(14) . . ?
O12W Na8 O10W 86.3(2) . . ?
O9W Na8 O15 83.3(2) . . ?
O9W Na8 Na6 150.98(19) . 2_675 ?
O9W Na8 O3W 159.1(3) . 2_675 ?
O9W Na8 O11W 102.5(3) . . ?
O9W Na8 O12W 83.8(2) . . ?
O9W Na8 Na9 114.20(19) . . ?
O9W Na8 O10W 70.3(3) . . ?
O10W Na8 Na6 107.08(17) . 2_675 ?
O10W Na8 Na9 95.14(16) . . ?
Na4 O7W H7WA 113.7 . . ?
Na4 O7W H7WB 113.2 . . ?
H7WA O7W H7WB 100.3 . . ?
Na8 O3W Na6 107.84(18) 2_675 . ?
Na1 O8W Na4 95.54(15) . . ?
Na7 O5W Na5 78.86(14) . . ?
Na3 O2W Na6 95.81(15) . . ?
Na8 O11W H11C 113.7 . . ?
Na8 O11W H11D 113.2 . . ?
H11C O11W H11D 100.4 . . ?
Na7 O6W Na5 78.7(2) . 2_665 ?
O4W O6W Na5 66.9(9) 2_665 2_665 ?
O4W O6W Na7 83.8(9) 2_665 . ?
Na5 O4W Na7 81.5(3) . . ?
O6W O4W Na5 94.1(10) 2_665 . ?
O6W O4W Na7 76.5(9) 2_665 . ?
Na9 O12W Na8 116.2(2) . . ?
La2 Na9 Na8 100.72(11) 2_675 . ?
O20 Na9 La2 44.61(11) 2_675 2_675 ?
O20 Na9 O7 72.16(17) 2_675 2_675 ?
O20 Na9 C18 23.56(14) 2_675 2_675 ?
O20 Na9 Na8 78.01(15) 2_675 . ?
O20 Na9 Na9 139.0(2) 2_675 2_585 ?
O22 Na9 La2 44.82(13) 2_675 2_675 ?
O22 Na9 O20 77.52(19) 2_675 2_675 ?
O22 Na9 O7 73.93(17) 2_675 2_675 ?
O22 Na9 C18 79.4(2) 2_675 2_675 ?
O22 Na9 Na8 145.15(19) 2_675 . ?
O22 Na9 Na9 99.8(2) 2_675 2_585 ?
O22 Na9 O14W 97.1(3) 2_675 . ?
O7 Na9 La2 43.73(12) 2_675 2_675 ?
O7 Na9 C18 95.3(2) 2_675 2_675 ?
O7 Na9 Na8 75.18(14) 2_675 . ?
O7 Na9 Na9 147.2(3) 2_675 2_585 ?
C18 Na9 La2 61.33(14) 2_675 2_675 ?
C18 Na9 Na8 87.81(16) 2_675 . ?
C18 Na9 Na9 115.4(2) 2_675 2_585 ?
O12W Na9 La2 121.2(2) . 2_675 ?
O12W Na9 O20 81.9(2) . 2_675 ?
O12W Na9 O22 157.7(3) . 2_675 ?
O12W Na9 O7 107.8(2) . 2_675 ?
O12W Na9 C18 78.3(2) . 2_675 ?
O12W Na9 Na8 33.34(14) . . ?
O12W Na9 Na9 90.1(2) . 2_585 ?
O12W Na9 O13W 80.4(3) . 2_585 ?
O12W Na9 O14W 105.1(3) . . ?
Na9 Na9 La2 144.2(2) 2_585 2_675 ?
Na9 Na9 Na8 114.97(19) 2_585 . ?
O13W Na9 La2 138.2(3) 2_585 2_675 ?
O13W Na9 La2 131.3(4) . 2_675 ?
O13W Na9 O20 170.1(4) . 2_675 ?
O13W Na9 O20 117.0(3) 2_585 2_675 ?
O13W Na9 O22 94.2(4) . 2_675 ?
O13W Na9 O22 101.4(3) 2_585 2_675 ?
O13W Na9 O7 169.1(3) 2_585 2_675 ?
O13W Na9 O7 111.1(4) . 2_675 ?
O13W Na9 C18 93.5(3) 2_585 2_675 ?
O13W Na9 C18 150.0(4) . 2_675 ?
O13W Na9 Na8 111.7(2) 2_585 . ?
O13W Na9 Na8 111.8(4) . . ?
O13W Na9 O12W 105.3(4) . . ?
O13W Na9 Na9 22.5(2) 2_585 2_585 ?
O13W Na9 Na9 36.3(3) . 2_585 ?
O13W Na9 O13W 58.8(5) . 2_585 ?
O13W Na9 O14W 33.4(4) . . ?
O13W Na9 O14W 91.0(4) 2_585 . ?
O14W Na9 La2 113.5(2) . 2_675 ?
O14W Na9 O20 152.0(3) . 2_675 ?
O14W Na9 O7 79.9(2) . 2_675 ?
O14W Na9 C18 174.8(3) . 2_675 ?
O14W Na9 Na8 93.0(2) . . ?
O14W Na9 Na9 68.8(2) . 2_585 ?
Na3 O1W Na5 87.99(15) . 2_675 ?
Na9 O13W Na9 121.2(5) . 2_585 ?
O14W O13W Na9 125.3(7) . 2_585 ?
O14W O13W Na9 110.9(6) . . ?
O13W O14W Na9 35.7(4) . . ?
O15W O14W Na9 147.7(6) . . ?
O15W O14W O13W 168.1(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 O4 C2 O5 0.0(5) . . . . ?
La1 O4 C2 O6 179.3(4) . . . . ?
La1 O4 C2 Na6 -160.97(16) . . . . ?
La1 O16 C9 O17 -174.3(4) . . . . ?
La1 O16 C9 C14 1.4(7) . . . . ?
La1 O1 C1 La2 -172.33(18) . . . . ?
La1 O1 C1 O3 -171.1(5) . . . . ?
La1 O1 C1 O2 11.1(5) . . . . ?
La1 O5 C2 O4 0.0(5) . . . . ?
La1 O5 C2 O6 -179.3(4) . . . . ?
La1 O5 C2 Na6 108.6(12) . . . . ?
La1 O12 C7 O13 -169.7(4) . . . . ?
La1 O12 C7 C6 6.6(7) . . . . ?
La1 O10 C5 O11 -177.2(4) . . . . ?
La1 O10 C5 C19 1.8(6) . . . . ?
La1 O2 C1 O1 -11.6(5) . . . . ?
La1 O2 C1 O3 170.7(5) . . . . ?
La1 O14 C10 O15 -157.0(4) . . . . ?
La1 O14 C10 C13 19.3(7) . . . . ?
La1 N1 C11 C8 -47.1(5) . . . . ?
La1 N1 C13 C10 -49.3(5) . . . . ?
La1 N1 C14 C9 -31.6(5) . . . . ?
La1 N2 C6 C7 -32.4(5) . . . . ?
La1 N2 C8 C11 -45.6(5) . . . . ?
La1 N2 C19 C5 -49.5(5) . . . . ?
La2 O1 C1 La1 172.33(18) . . . . ?
La2 O1 C1 O3 1.2(5) . . . . ?
La2 O1 C1 O2 -176.5(5) . . . . ?
La2 O24 C4 O25 155.4(4) . . . . ?
La2 O24 C4 C12 -20.3(6) . . . . ?
La2 O24 C4 Na2 96.6(3) . . . . ?
La2 O24 C4 Na4 -175.0(2) . . . . ?
La2 O3 C1 O1 -1.3(6) . . . . ?
La2 O3 C1 O2 176.4(5) . . . . ?
La2 O8 C3 O9 170.8(5) . . . . ?
La2 O8 C3 O7 -8.5(5) . . . . ?
La2 O8 C3 Na7 162.56(13) . . . . ?
La2 O20 C18 O21 167.7(5) . . . . ?
La2 O20 C18 C22 -8.3(9) . . . . ?
La2 O20 C18 Na9 100.4(4) . . . 2_675 ?
La2 O18 C16 O19 165.9(5) . . . . ?
La2 O18 C16 C23 -13.9(6) . . . . ?
La2 O22 C17 O23 150.2(5) . . . . ?
La2 O22 C17 C15 -25.7(8) . . . . ?
La2 O7 C3 O8 8.6(5) . . . . ?
La2 O7 C3 O9 -170.6(5) . . . . ?
La2 O7 C3 Na7 -139.1(12) . . . . ?
La2 N3 C12 C4 34.3(5) . . . . ?
La2 N3 C15 C17 44.3(5) . . . . ?
La2 N3 C20 C21 47.0(6) . . . . ?
La2 N4 C21 C20 41.4(6) . . . . ?
La2 N4 C22 C18 30.5(7) . . . . ?
La2 N4 C23 C16 54.9(5) . . . . ?
La2 Na9 O13W Na9 128.9(4) 2_675 . . 2_585 ?
La2 Na9 O13W O14W -68.4(8) 2_675 . . . ?
O16 C9 C14 N1 22.3(7) . . . . ?
O24 C4 C12 N3 -12.8(7) . . . . ?
O10 C5 C19 N2 36.4(7) . . . . ?
O20 C18 C22 N4 -17.4(9) . . . . ?
O18 C16 C23 N4 -33.4(7) . . . . ?
O14 C10 C13 N1 25.9(7) . . . . ?
O25 C4 C12 N3 171.2(5) . . . . ?
O22 Na9 O13W Na9 100.8(5) 2_675 . . 2_585 ?
O22 Na9 O13W O14W -96.5(7) 2_675 . . . ?
O17 C9 C14 N1 -161.7(5) . . . . ?
N2 C6 C7 O12 19.7(7) . . . . ?
N2 C6 C7 O13 -163.7(5) . . . . ?
N2 C8 C11 N1 63.1(6) . . . . ?
O15 C10 C13 N1 -157.7(5) . . . . ?
O11 C5 C19 N2 -144.5(5) . . . . ?
O7 Na9 O13W Na9 175.2(4) 2_675 . . 2_585 ?
O7 Na9 O13W O14W -22.1(8) 2_675 . . . ?
N3 C15 C17 O22 -17.1(8) . . . . ?
N3 C15 C17 O23 166.6(5) . . . . ?
N3 C20 C21 N4 -60.3(6) . . . . ?
O21 C18 C22 N4 166.4(7) . . . . ?
C6 N2 C8 C11 80.0(5) . . . . ?
C6 N2 C19 C5 -168.6(4) . . . . ?
C8 N2 C6 C7 -159.0(5) . . . . ?
C8 N2 C19 C5 71.6(5) . . . . ?
O19 C16 C23 N4 146.8(6) . . . . ?
C11 N1 C13 C10 71.5(6) . . . . ?
C11 N1 C14 C9 -157.3(4) . . . . ?
C12 N3 C15 C17 163.8(4) . . . . ?
C12 N3 C20 C21 -77.0(6) . . . . ?
C13 N1 C11 C8 -162.0(4) . . . . ?
C13 N1 C14 C9 81.1(5) . . . . ?
C14 N1 C11 C8 78.1(5) . . . . ?
C14 N1 C13 C10 -167.7(4) . . . . ?
C15 N3 C12 C4 -81.4(5) . . . . ?
C15 N3 C20 C21 162.3(5) . . . . ?
C18 Na9 O13W Na9 24.7(11) 2_675 . . 2_585 ?
C18 Na9 O13W O14W -172.6(6) 2_675 . . . ?
C19 N2 C6 C7 82.3(6) . . . . ?
C19 N2 C8 C11 -160.9(4) . . . . ?
C20 N3 C12 C4 158.9(5) . . . . ?
C20 N3 C15 C17 -75.5(6) . . . . ?
C21 N4 C22 C18 158.5(6) . . . . ?
C21 N4 C23 C16 -66.0(6) . . . . ?
C22 N4 C21 C20 -85.4(6) . . . . ?
C22 N4 C23 C16 173.5(5) . . . . ?
C23 N4 C21 C20 153.8(5) . . . . ?
C23 N4 C22 C18 -80.8(7) . . . . ?
Na1 O16 C9 O17 43.0(8) . . . . ?
Na1 O16 C9 C14 -141.3(4) . . . . ?
Na1 O1 C1 La1 85.6(9) . . . . ?
Na1 O1 C1 La2 -86.7(9) . . . . ?
Na1 O1 C1 O3 -85.5(10) . . . . ?
Na1 O1 C1 O2 96.7(10) . . . . ?
Na1 O5 C2 La1 -98.9(4) . . . . ?
Na1 O5 C2 O4 -98.9(5) . . . . ?
Na1 O5 C2 O6 81.7(6) . . . . ?
Na1 O5 C2 Na6 9.6(16) . . . . ?
Na1 O24 C4 O25 -27.3(9) . . . . ?
Na1 O24 C4 C12 157.0(4) . . . . ?
Na1 O24 C4 Na2 -86.0(5) . . . . ?
Na1 O24 C4 Na4 2.3(6) . . . . ?
Na1 O8 C3 La2 104.0(4) . . . . ?
Na1 O8 C3 O9 -85.3(6) . . . . ?
Na1 O8 C3 O7 95.4(5) . . . . ?
Na1 O8 C3 Na7 -93.5(3) . . . . ?
Na2 O16 C9 O17 -64.7(7) . . . . ?
Na2 O16 C9 C14 111.0(5) . . . . ?
Na2 O1 C1 La1 -92.0(2) . . . . ?
Na2 O1 C1 La2 95.6(2) . . . . ?
Na2 O1 C1 O3 96.8(5) . . . . ?
Na2 O1 C1 O2 -80.9(5) . . . . ?
Na2 O24 C4 O25 58.8(5) . . . . ?
Na2 O24 C4 C12 -116.9(4) . . . . ?
Na2 O24 C4 Na4 88.36(14) . . . . ?
Na2 O10 C5 O11 -9.0(9) . . . . ?
Na2 O10 C5 C19 170.0(3) . . . . ?
Na2 O18 C16 O19 16.5(9) . . . . ?
Na2 O18 C16 C23 -163.4(4) . . . . ?
Na2 O25 C4 O24 -148.8(4) 2_666 . . . ?
Na2 O25 C4 O24 -50.7(5) . . . . ?
Na2 O25 C4 C12 26.9(8) 2_666 . . . ?
Na2 O25 C4 C12 125.0(5) . . . . ?
Na2 O25 C4 Na2 -98.0(4) 2_666 . . . ?
Na2 O25 C4 Na4 -96.5(2) . . . . ?
Na2 O25 C4 Na4 165.4(6) 2_666 . . . ?
Na2 C4 C12 N3 -88.7(5) . . . . ?
Na3 O4 C2 La1 125.8(12) . . . . ?
Na3 O4 C2 O5 125.8(10) . . . . ?
Na3 O4 C2 O6 -54.9(13) . . . . ?
Na3 O4 C2 Na6 -35.2(11) . . . . ?
Na3 O12 C7 O13 28.2(9) . . . . ?
Na3 O12 C7 C6 -155.6(4) . . . . ?
Na3 O2 C1 La1 -99.9(3) . . . . ?
Na3 O2 C1 O1 -111.5(5) . . . . ?
Na3 O2 C1 O3 70.8(6) . . . . ?
Na3 O6 C2 O4 -67.0(5) 2_675 . . . ?
Na3 O6 C2 O5 112.3(5) 2_675 . . . ?
Na3 O6 C2 Na6 -90.1(3) 2_675 . . . ?
Na4 O25 C4 O24 45.8(6) . . . . ?
Na4 O25 C4 C12 -138.5(4) . . . . ?
Na4 O25 C4 Na2 96.5(2) . . . . ?
Na4 O17 C9 O16 -15.5(9) . . . . ?
Na4 O17 C9 C14 168.8(4) . . . . ?
Na4 C4 C12 N3 122.8(5) . . . . ?
Na4 O19 C16 O18 40.7(8) 2_666 . . . ?
Na4 O19 C16 C23 -139.5(4) 2_666 . . . ?
Na5 O6 C2 O4 156.9(4) . . . . ?
Na5 O6 C2 O5 -23.7(8) . . . . ?
Na5 O6 C2 Na6 133.8(5) . . . . ?
Na5 O13 C7 O12 -2.2(8) 2_675 . . . ?
Na5 O13 C7 C6 -178.5(4) 2_675 . . . ?
Na5 O9 C3 O8 94.0(6) . . . . ?
Na5 O9 C3 O7 -86.8(6) . . . . ?
Na5 O9 C3 Na7 106.1(5) . . . . ?
Na6 O4 C2 La1 160.97(16) . . . . ?
Na6 O4 C2 La1 -101.7(2) 2_675 . . . ?
Na6 O4 C2 O5 160.9(4) . . . . ?
Na6 O4 C2 O5 -101.7(4) 2_675 . . . ?
Na6 O4 C2 O6 -19.7(4) . . . . ?
Na6 O4 C2 O6 77.6(5) 2_675 . . . ?
Na6 O4 C2 Na6 97.3(2) 2_675 . . . ?
Na6 O12 C7 O13 -65.5(6) 2_675 . . . ?
Na6 O12 C7 C6 110.8(5) 2_675 . . . ?
Na6 O14 C10 O15 -14.0(9) 2_675 . . . ?
Na6 O14 C10 C13 162.2(4) 2_675 . . . ?
Na6 O6 C2 O4 23.1(5) . . . . ?
Na6 O6 C2 O5 -157.5(4) . . . . ?
Na7 O9 C3 O8 -12.1(7) . . . . ?
Na7 O9 C3 O7 167.1(4) . . . . ?
Na8 O15 C10 O14 -54.1(7) . . . . ?
Na8 O15 C10 C13 129.6(5) . . . . ?
Na8 Na9 O13W Na9 -102.9(5) . . . 2_585 ?
Na8 Na9 O13W O14W 59.8(7) . . . . ?
O12W Na9 O13W Na9 -68.3(5) . . . 2_585 ?
O12W Na9 O13W O14W 94.4(7) . . . . ?
Na9 O20 C18 O21 67.3(8) 2_675 . . . ?
Na9 O20 C18 C22 -108.6(6) 2_675 . . . ?
Na9 O22 C17 O23 1.0(11) 2_675 . . . ?
Na9 O22 C17 C15 -174.9(4) 2_675 . . . ?
Na9 O7 C3 La2 94.4(3) 2_675 . . . ?
Na9 O7 C3 O8 103.0(5) 2_675 . . . ?
Na9 O7 C3 O9 -76.2(6) 2_675 . . . ?
Na9 O7 C3 Na7 -44.7(14) 2_675 . . . ?
Na9 C18 C22 N4 -81.2(7) 2_675 . . . ?
Na9 Na9 O13W O14W 162.7(10) 2_585 . . . ?
Na9 O13W O14W Na9 161.8(11) 2_585 . . . ?
Na9 O13W O14W O15W 47(4) 2_585 . . . ?
Na9 O13W O14W O15W -115(4) . . . . ?
O13W Na9 O13W Na9 0.000(2) 2_585 . . 2_585 ?
O13W Na9 O13W O14W 162.7(10) 2_585 . . . ?
O14W Na9 O13W Na9 -162.7(10) . . . 2_585 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 379.5 97.3 '10 H2O'
2 0.208 0.794 0.044 8.0 5.3 '0.5 H2O'
3 0.792 0.206 0.956 8.0 5.2 '0.5 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_exp_5038            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note  
RESPONSE: Reflections shadowed by beam-stop. This number of missing data will 
have had no effect on the structure that was obtained.
;
####################################################################### 
# 
# 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_exp_5314
_database_code_depnum_ccdc_archive 'CCDC 2115468'
loop_
_audit_author_name
_audit_author_address
'Zhao-Hui Zhou'
;Xiamen University
China
;
_audit_update_record             
;
2021-10-13 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_audit_creation_date             2021-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H30.5 Ce2 N4 Na8 O37, 5[H2O], 0.5[H2O]'
_chemical_formula_sum            'C23 H41.50 Ce2 N4 Na8 O42.50'
_chemical_formula_weight         1518.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.416(2)
_cell_length_b                   14.310(2)
_cell_length_c                   16.017(3)
_cell_angle_alpha                73.825(14)
_cell_angle_beta                 85.236(14)
_cell_angle_gamma                82.697(13)
_cell_volume                     2707.5(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1401
_cell_measurement_temperature    172.95(10)
_cell_measurement_theta_max      25.5210
_cell_measurement_theta_min      3.2380
_shelx_estimated_absorpt_T_max   0.838
_shelx_estimated_absorpt_T_min   0.710
_exptl_absorpt_coefficient_mu    1.838
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1503
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_av_unetI/netI     0.2053
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25042
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.954
_diffrn_reflns_theta_min         2.916
_diffrn_ambient_temperature      172.95(10)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   51.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.8497   38.0000  120.0000 101

#__ type_ start__ end____ width___ exp.time_
  2 omega  -46.00   51.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.8497   38.0000 -150.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega  -55.00   40.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.8497   77.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
  4 omega   57.00   82.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       24.0997  178.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega   31.00   74.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       24.0997   57.0000  -90.0000 43

#__ type_ start__ end____ width___ exp.time_
  6 omega   67.00  104.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       24.0997  178.0000  150.0000 37

#__ type_ start__ end____ width___ exp.time_
  7 omega   30.00   73.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       24.0997 -109.0000  114.0000 43

#__ type_ start__ end____ width___ exp.time_
  8 omega   28.00   68.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       24.0997  -99.0000 -150.0000 40
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0232747000
_diffrn_orient_matrix_UB_12      0.0064234000
_diffrn_orient_matrix_UB_13      -0.0429260000
_diffrn_orient_matrix_UB_21      0.0314064000
_diffrn_orient_matrix_UB_22      -0.0461141000
_diffrn_orient_matrix_UB_23      0.0133546000
_diffrn_orient_matrix_UB_31      -0.0424000000
_diffrn_orient_matrix_UB_32      -0.0229625000
_diffrn_orient_matrix_UB_33      -0.0105262000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7563
_reflns_number_total             13550
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.496
_refine_diff_density_min         -1.982
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         13550
_refine_ls_number_restraints     562
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.0800
_refine_ls_restrained_S_all      0.983
_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)+(0.0110P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1477
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H12W-O12W_$1
 1.5 with sigma of 0.02
 H9W-O9W
 0.85 with sigma of 0.02
 H11W-O11W
 0.85 with sigma of 0.02
 H11W-O23_$1
 1.9 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim O12 \\sim O5 \\sim O2 \\sim O3 \\sim O16 \\sim O10 \\sim O24 \\sim O4
\\sim O14 \\sim O8 \\sim O20 \\sim O18 \\sim O13 \\sim O25 \\sim O22 \\sim O6
\\sim O17 \\sim O9 \\sim O7 \\sim O15 \\sim O11 \\sim O23 \\sim O19 \\sim O21
\\sim O3W \\sim O8W \\sim O10W \\sim O9W \\sim O2W \\sim O1W \\sim O5W \\sim
O11W \\sim O6W \\sim O7W \\sim O12W \\sim O13W \\sim O14W \\sim O4W: within
3.8A with sigma of 0.007 and sigma for terminal atoms of 0.014 within 3.8A
Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O7W) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.016
Uanis(C19) = Uanis(C14)
4. Others
 Fixed Sof: Na9(0.5) O6W(0.5) O12W(0.5) H12W(0.5) O13W(0.5) O14W(0.5)
5.a Rotating group:
 O10W(H10A,H10B), O5W(H5WA,H5WB)
5.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B), C12(H12A,H12B), C13(H13A,
 H13B), C16(H16A,H16B), C17(H17A,H17B), C19(H19A,H19B), C21(H21A,H21B),
 C22(H22A,H22B), C23(H23A,H23B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.40951(4) 0.86278(3) 0.25140(3) 0.01481(12) Uani 1 1 d . . . . .
Ce2 Ce 0.74280(4) 0.59474(3) 0.23975(4) 0.02070(14) Uani 1 1 d . . . . .
O1 O 0.5806(5) 0.7309(4) 0.2548(4) 0.0210(10) Uani 1 1 d . U . . .
O12 O 0.4407(5) 1.0453(4) 0.2088(4) 0.0217(11) Uani 1 1 d . U . . .
O5 O 0.4862(4) 0.9140(4) 0.0982(4) 0.0177(10) Uani 1 1 d . U . . .
O2 O 0.6108(5) 0.8810(4) 0.2558(4) 0.0214(11) Uani 1 1 d . U . . .
O3 O 0.7489(5) 0.7725(4) 0.2353(4) 0.0261(12) Uani 1 1 d . U . . .
O16 O 0.3552(5) 0.6905(4) 0.3166(4) 0.0226(11) Uani 1 1 d . U . . .
O10 O 0.4543(5) 0.8004(4) 0.4108(4) 0.0228(12) Uani 1 1 d . U . . .
O24 O 0.5722(5) 0.5186(4) 0.3175(4) 0.0248(12) Uani 1 1 d . U . . .
O4 O 0.3985(5) 0.7830(4) 0.1276(4) 0.0242(11) Uani 1 1 d . U . . .
O14 O 0.2582(5) 0.9637(4) 0.1606(4) 0.0219(12) Uani 1 1 d . U . . .
O8 O 0.6040(5) 0.5698(4) 0.1424(4) 0.0256(11) Uani 1 1 d . U . . .
O20 O 0.9265(5) 0.6508(4) 0.1777(4) 0.0277(13) Uani 1 1 d . U . . .
O18 O 0.7192(5) 0.6033(4) 0.3972(4) 0.0275(13) Uani 1 1 d . U . . .
O13 O 0.3961(5) 1.2003(4) 0.2095(4) 0.0281(13) Uani 1 1 d . U . . .
O25 O 0.4963(5) 0.4285(4) 0.4394(4) 0.0244(13) Uani 1 1 d . U . . .
O22 O 0.8363(5) 0.4655(4) 0.1663(4) 0.0319(13) Uani 1 1 d . U . . .
O6 O 0.4738(5) 0.8436(4) -0.0080(4) 0.0257(12) Uani 1 1 d . U . . .
O17 O 0.2493(5) 0.5814(4) 0.3989(4) 0.0292(14) Uani 1 1 d . U . . .
O9 O 0.6201(5) 0.6155(4) -0.0038(4) 0.0334(12) Uani 1 1 d . U . . .
N1 N 0.7623(6) 0.3991(5) 0.3321(5) 0.0220(17) Uani 1 1 d . . . . .
N2 N 0.1966(5) 0.8435(5) 0.3153(5) 0.0177(16) Uani 1 1 d . . . . .
O7 O 0.7291(5) 0.6650(4) 0.0777(4) 0.0275(11) Uani 1 1 d . U . . .
O15 O 0.1065(5) 0.9593(4) 0.0989(4) 0.0326(16) Uani 1 1 d . U . . .
N3 N 0.3274(6) 0.9756(5) 0.3612(4) 0.0178(16) Uani 1 1 d . . . . .
N4 N 0.9196(5) 0.5338(5) 0.3425(5) 0.027(2) Uani 1 1 d . . . . .
C1 C 0.6471(7) 0.7956(6) 0.2476(6) 0.020(2) Uani 1 1 d . . . . .
O11 O 0.4759(6) 0.8274(5) 0.5395(4) 0.0383(18) Uani 1 1 d . U . . .
O23 O 0.8036(6) 0.3290(5) 0.1310(5) 0.0461(19) Uani 1 1 d . U . . .
C5 C 0.2236(7) 0.9440(6) 0.4086(6) 0.021(2) Uani 1 1 d . . . . .
H5A H 0.188396 0.995168 0.433666 0.025 Uiso 1 1 calc R U . . .
H5B H 0.239870 0.885755 0.455864 0.025 Uiso 1 1 calc R U . . .
C8 C 0.3889(7) 1.1107(6) 0.2379(6) 0.019(2) Uani 1 1 d . . . . .
O19 O 0.7904(6) 0.6437(5) 0.5046(5) 0.0412(18) Uani 1 1 d . U . . .
C4 C 0.5745(6) 0.4461(5) 0.3872(6) 0.0148(18) Uani 1 1 d . . . . .
C2 C 0.4509(7) 0.8476(6) 0.0703(6) 0.022(2) Uani 1 1 d . . . . .
C6 C 0.1470(7) 0.9228(6) 0.3501(6) 0.025(2) Uani 1 1 d . . . . .
H6A H 0.079808 0.904995 0.382598 0.030 Uiso 1 1 calc R U . . .
H6B H 0.129952 0.980884 0.302713 0.030 Uiso 1 1 calc R U . . .
C7 C 0.1865(7) 0.7487(6) 0.3790(6) 0.021(2) Uani 1 1 d . . . . .
H7A H 0.114229 0.730418 0.377282 0.025 Uiso 1 1 calc R U . . .
H7B H 0.194022 0.755426 0.436743 0.025 Uiso 1 1 calc R U . . .
C3 C 0.6513(7) 0.6162(6) 0.0700(6) 0.024(2) Uani 1 1 d . . . . .
C9 C 0.3095(7) 1.0803(6) 0.3142(6) 0.023(2) Uani 1 1 d . . . . .
H9A H 0.314828 1.118973 0.354421 0.028 Uiso 1 1 calc R U . . .
H9B H 0.236317 1.094763 0.293510 0.028 Uiso 1 1 calc R U . . .
C10 C 0.2698(7) 0.6670(6) 0.3636(6) 0.0170(19) Uani 1 1 d . . . . .
O21 O 1.1078(5) 0.6323(5) 0.1637(5) 0.059(2) Uani 1 1 d . U . . .
C11 C 0.4515(7) 0.8535(7) 0.4619(6) 0.025(2) Uani 1 1 d . . . . .
C12 C 0.6796(7) 0.3827(6) 0.4072(6) 0.024(2) Uani 1 1 d . . . . .
H12A H 0.665554 0.314653 0.423736 0.028 Uiso 1 1 calc R U . . .
H12B H 0.709379 0.395432 0.456589 0.028 Uiso 1 1 calc R U . . .
C13 C 0.1419(7) 0.8439(6) 0.2354(6) 0.025(2) Uani 1 1 d . . . . .
H13A H 0.063804 0.847313 0.247283 0.030 Uiso 1 1 calc R U . . .
H13B H 0.165611 0.783561 0.219588 0.030 Uiso 1 1 calc R U . . .
C14 C 0.7993(8) 0.3828(6) 0.1816(7) 0.0305(17) Uani 1 1 d . . . . .
C15 C 0.7991(8) 0.6196(7) 0.4343(7) 0.033(3) Uani 1 1 d . . . . .
C16 C 0.4116(7) 0.9634(6) 0.4239(6) 0.026(2) Uani 1 1 d . . . . .
H16A H 0.382317 0.991382 0.470761 0.031 Uiso 1 1 calc R U . . .
H16B H 0.472484 0.998212 0.395170 0.031 Uiso 1 1 calc R U . . .
C17 C 0.9141(7) 0.4356(6) 0.4066(6) 0.033(3) Uani 1 1 d . . . . .
H17A H 0.865089 0.442016 0.455600 0.040 Uiso 1 1 calc R U . . .
H17B H 0.985648 0.410092 0.428399 0.040 Uiso 1 1 calc R U . . .
C18 C 1.0193(8) 0.6106(6) 0.2046(7) 0.034(3) Uani 1 1 d . . . . .
C19 C 0.7415(8) 0.3469(6) 0.2717(6) 0.0305(17) Uani 1 1 d . U . . .
H19A H 0.663825 0.353622 0.264754 0.037 Uiso 1 1 calc R U . . .
H19B H 0.764995 0.277935 0.295638 0.037 Uiso 1 1 calc R U . . .
C20 C 0.1690(7) 0.9310(6) 0.1599(6) 0.022(2) Uani 1 1 d . . . . .
C21 C 1.0223(7) 0.5342(7) 0.2920(7) 0.036(3) Uani 1 1 d . . . . .
H21A H 1.041975 0.470069 0.282431 0.043 Uiso 1 1 calc R U . . .
H21B H 1.078296 0.546181 0.325323 0.043 Uiso 1 1 calc R U . . .
C22 C 0.9111(8) 0.6096(7) 0.3900(7) 0.038(3) Uani 1 1 d . . . . .
H22A H 0.924980 0.671813 0.349653 0.046 Uiso 1 1 calc R U . . .
H22B H 0.965584 0.592185 0.433347 0.046 Uiso 1 1 calc R U . . .
C23 C 0.8745(7) 0.3654(6) 0.3639(7) 0.034(3) Uani 1 1 d . . . . .
H23A H 0.924087 0.358971 0.315217 0.041 Uiso 1 1 calc R U . . .
H23B H 0.874654 0.301372 0.405394 0.041 Uiso 1 1 calc R U . . .
Na1 Na 0.3266(3) 0.4366(2) 0.3798(2) 0.0243(8) Uani 1 1 d . . . . .
Na2 Na 0.4750(3) 0.3606(2) 0.5877(2) 0.0231(8) Uani 1 1 d . . . . .
Na3 Na 0.4506(3) 0.6237(2) 0.2138(2) 0.0215(8) Uani 1 1 d . . . . .
Na4 Na 0.6082(3) 1.0302(2) 0.1312(2) 0.0244(8) Uani 1 1 d . . . . .
Na5 Na 0.6284(3) 0.9322(2) -0.0476(2) 0.0288(9) Uani 1 1 d . . . . .
Na6 Na 0.500000 0.500000 0.000000 0.0451(17) Uani 1 2 d S . P . .
Na7 Na 0.4888(3) 0.7294(3) -0.0902(2) 0.0322(9) Uani 1 1 d . . . . .
Na8 Na 0.0616(3) 1.1404(3) 0.0677(3) 0.0469(12) Uani 1 1 d . . . . .
Na9 Na 0.9217(5) 0.5795(5) 0.0486(5) 0.0281(18) Uani 0.5 1 d . . P . .
O3W O 0.4966(5) 0.5914(4) -0.1576(4) 0.0342(15) Uani 1 1 d . U . . .
O8W O 0.2343(5) 1.1969(4) 0.0652(4) 0.0316(14) Uani 1 1 d . U . . .
O10W O 0.4150(5) 0.3076(4) 0.3266(4) 0.0304(15) Uani 1 1 d . U . . .
H10A H 0.449026 0.265937 0.367479 0.046 Uiso 1 1 d R U . . .
H10B H 0.464842 0.329026 0.288748 0.046 Uiso 1 1 d R U . . .
O9W O 0.3060(5) 0.5249(5) 0.2239(5) 0.0304(13) Uani 1 1 d D U . . .
O2W O 0.7448(5) 0.9739(4) 0.0457(4) 0.0301(14) Uani 1 1 d . U . . .
O1W O 0.6635(5) 1.1691(4) 0.1699(4) 0.0305(14) Uani 1 1 d . U . . .
O5W O 0.0631(5) 1.1473(5) -0.0824(4) 0.0398(18) Uani 1 1 d . U . . .
H5WA H 0.123025 1.118175 -0.097134 0.060 Uiso 1 1 d R U . . .
H5WB H 0.064093 1.206604 -0.112994 0.060 Uiso 1 1 d R U . . .
O11W O 1.0283(7) 0.6964(5) -0.0130(6) 0.0581(18) Uani 1 1 d D U . . .
O6W O -0.1087(10) 1.0988(9) 0.1206(11) 0.051(3) Uani 0.5 1 d . U P . .
O7W O 0.0168(8) 1.1669(6) 0.2282(7) 0.094(3) Uani 1 1 d . U . . .
O12W O 0.9181(11) 0.5208(9) -0.0177(10) 0.0357(18) Uani 0.5 1 d . U P . .
H12W H 0.964(6) 0.489(16) -0.003(17) 0.053 Uiso 0.5 1 d D U P . .
O13W O 0.8268(11) 0.5547(9) -0.0693(9) 0.0344(18) Uani 0.5 1 d . U P . .
O14W O 0.7563(10) 0.5926(9) -0.1317(9) 0.032(3) Uani 0.5 1 d . U P . .
O4W O 0.3565(6) 0.6328(5) 0.0076(5) 0.0566(15) Uani 1 1 d . U . . .
H9W H 0.249(3) 0.562(4) 0.212(5) 0.00(2) Uiso 1 1 d D . . . .
H11W H 1.077(8) 0.675(7) -0.048(7) 0.16(7) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O1 2.650(6) . ?
Ce1 O12 2.580(5) . ?
Ce1 O5 2.501(6) . ?
Ce1 O2 2.555(5) . ?
Ce1 O16 2.549(5) . ?
Ce1 O10 2.542(6) . ?
Ce1 O4 2.569(6) . ?
Ce1 O14 2.515(6) . ?
Ce1 N2 2.773(7) . ?
Ce1 N3 2.757(7) . ?
Ce1 C1 2.986(9) . ?
Ce1 C2 2.966(9) . ?
Ce2 O1 2.663(6) . ?
Ce2 O3 2.536(6) . ?
Ce2 O24 2.573(6) . ?
Ce2 O8 2.537(6) . ?
Ce2 O20 2.545(6) . ?
Ce2 O18 2.550(7) . ?
Ce2 O22 2.567(7) . ?
Ce2 N1 2.769(6) . ?
Ce2 O7 2.520(6) . ?
Ce2 N4 2.757(7) . ?
Ce2 C1 2.999(9) . ?
Ce2 C3 2.956(9) . ?
O1 C1 1.293(9) . ?
O1 Na2 2.580(7) 2_666 ?
O1 Na3 2.599(6) . ?
O12 C8 1.244(10) . ?
O12 Na4 2.350(7) . ?
O12 Na5 2.710(7) 2_675 ?
O5 C2 1.293(9) . ?
O5 Na4 2.569(6) . ?
O5 Na5 2.435(7) 2_675 ?
O5 Na5 2.780(7) . ?
O2 C1 1.286(10) . ?
O2 Na4 2.483(6) . ?
O3 C1 1.278(10) . ?
O16 C10 1.273(9) . ?
O16 Na2 2.617(6) 2_666 ?
O16 Na3 2.301(7) . ?
O10 C11 1.259(10) . ?
O10 Na2 2.353(7) 2_666 ?
O24 C4 1.295(9) . ?
O24 Na2 2.588(7) 2_666 ?
O24 Na3 2.397(7) . ?
O4 C2 1.304(9) . ?
O4 Na3 2.354(6) . ?
O14 C20 1.258(9) . ?
O14 Na5 2.468(7) 2_675 ?
O8 C3 1.300(10) . ?
O8 Na3 2.299(7) . ?
O20 C18 1.272(10) . ?
O20 Na9 2.556(10) . ?
O18 C15 1.275(10) . ?
O18 Na2 2.408(7) 2_666 ?
O13 C8 1.246(9) . ?
O13 Na7 2.355(7) 2_675 ?
O25 C4 1.231(9) . ?
O25 Na1 2.362(6) . ?
O25 Na2 2.309(7) . ?
O25 Na2 2.990(6) 2_666 ?
O22 C14 1.277(10) . ?
O22 Na9 2.394(9) . ?
O6 C2 1.278(10) . ?
O6 Na4 2.464(7) 2_675 ?
O6 Na5 2.379(7) . ?
O6 Na7 2.349(7) . ?
O17 C10 1.248(9) . ?
O17 Na1 2.259(7) . ?
O9 C3 1.277(10) . ?
O9 Na6 2.348(6) . ?
O9 Na7 2.382(7) . ?
N1 C12 1.502(11) . ?
N1 C19 1.432(11) . ?
N1 C23 1.498(10) . ?
N2 C6 1.447(11) . ?
N2 C7 1.466(9) . ?
N2 C13 1.496(10) . ?
O7 C3 1.294(9) . ?
O7 Na9 2.612(10) . ?
O15 C20 1.244(9) . ?
O15 Na8 2.496(7) . ?
N3 C5 1.495(10) . ?
N3 C9 1.475(10) . ?
N3 C16 1.471(10) . ?
N4 C17 1.498(10) . ?
N4 C21 1.452(12) . ?
N4 C22 1.477(13) . ?
O11 C11 1.245(10) . ?
O23 C14 1.257(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.501(11) . ?
C8 C9 1.506(12) . ?
O19 C15 1.259(12) . ?
O19 Na1 2.377(8) 2_666 ?
C4 C12 1.494(10) . ?
C4 Na1 3.113(8) . ?
C4 Na2 2.888(8) 2_666 ?
C2 Na5 3.109(9) 2_675 ?
C2 Na5 2.933(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C10 1.519(11) . ?
C3 Na6 3.120(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
O21 C18 1.260(11) . ?
C11 C16 1.552(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C20 1.526(11) . ?
C14 C19 1.539(13) . ?
C15 C22 1.516(15) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C23 1.512(12) . ?
C18 C21 1.517(12) . ?
C18 Na9 3.028(13) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 Na8 3.128(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
Na1 Na2 3.763(5) . ?
Na1 Na2 4.200(4) 2_666 ?
Na1 Na3 3.607(5) . ?
Na1 O10W 2.354(7) . ?
Na1 O9W 2.482(7) . ?
Na2 Na3 3.458(5) 2_666 ?
Na3 O9W 2.392(7) . ?
Na4 Na5 3.501(5) . ?
Na4 Na5 3.249(5) 2_675 ?
Na4 Na7 3.396(5) 2_675 ?
Na4 O2W 2.299(7) . ?
Na4 O1W 2.432(6) . ?
Na5 O8W 2.410(7) 2_675 ?
Na5 O2W 2.399(7) . ?
Na6 Na7 3.188(3) . ?
Na6 Na7 3.188(3) 2_665 ?
Na6 O3W 2.500(6) . ?
Na6 O3W 2.499(6) 2_665 ?
Na6 O4W 2.456(7) 2_665 ?
Na6 O4W 2.457(7) . ?
Na7 O3W 2.488(7) . ?
Na7 O1W 2.446(7) 2_675 ?
Na7 O4W 2.451(8) . ?
Na8 Na9 3.947(8) 2_675 ?
Na8 O8W 2.380(7) . ?
Na8 O5W 2.378(8) . ?
Na8 O11W 2.415(8) 2_675 ?
Na8 O6W 2.298(13) . ?
Na8 O7W 2.705(12) . ?
Na9 Na9 3.425(16) 2_765 ?
Na9 O11W 2.225(10) . ?
Na9 O12W 2.402(16) 2_765 ?
Na9 H12W 1.7(3) . ?
Na9 H12W 1.8(2) 2_765 ?
Na9 O13W 2.436(15) . ?
Na9 H11W 2.64(6) . ?
O10W H10A 0.8531 . ?
O10W H10B 0.8525 . ?
O9W H9W 0.83(2) . ?
O5W H5WA 0.8542 . ?
O5W H5WB 0.8540 . ?
O11W H11W 0.873(19) . ?
O12W H12W 0.69(12) . ?
O12W O13W 1.413(17) . ?
O13W O14W 1.334(15) . ?

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 Ce1 N2 131.35(18) . . ?
O1 Ce1 N3 133.54(19) . . ?
O1 Ce1 C1 25.64(18) . . ?
O1 Ce1 C2 73.9(2) . . ?
O12 Ce1 O1 118.40(17) . . ?
O12 Ce1 N2 109.19(19) . . ?
O12 Ce1 N3 60.98(19) . . ?
O12 Ce1 C1 93.2(2) . . ?
O12 Ce1 C2 93.2(2) . . ?
O5 Ce1 O1 78.26(18) . . ?
O5 Ce1 O12 69.57(18) . . ?
O5 Ce1 O2 71.81(18) . . ?
O5 Ce1 O16 120.72(18) . . ?
O5 Ce1 O10 145.28(18) . . ?
O5 Ce1 O4 51.55(16) . . ?
O5 Ce1 O14 73.17(19) . . ?
O5 Ce1 N2 130.39(18) . . ?
O5 Ce1 N3 129.64(18) . . ?
O5 Ce1 C1 70.8(2) . . ?
O5 Ce1 C2 25.58(18) . . ?
O2 Ce1 O1 50.75(17) . . ?
O2 Ce1 O12 69.53(18) . . ?
O2 Ce1 O4 105.26(19) . . ?
O2 Ce1 N2 156.89(19) . . ?
O2 Ce1 N3 98.21(19) . . ?
O2 Ce1 C1 25.35(18) . . ?
O2 Ce1 C2 88.8(2) . . ?
O16 Ce1 O1 69.46(17) . . ?
O16 Ce1 O12 169.1(2) . . ?
O16 Ce1 O2 115.65(18) . . ?
O16 Ce1 O4 71.25(18) . . ?
O16 Ce1 N2 62.05(19) . . ?
O16 Ce1 N3 108.2(2) . . ?
O16 Ce1 C1 93.8(2) . . ?
O16 Ce1 C2 96.4(2) . . ?
O10 Ce1 O1 75.15(19) . . ?
O10 Ce1 O12 104.45(18) . . ?
O10 Ce1 O2 74.14(18) . . ?
O10 Ce1 O16 69.34(18) . . ?
O10 Ce1 O4 135.09(18) . . ?
O10 Ce1 N2 84.26(19) . . ?
O10 Ce1 N3 62.0(2) . . ?
O10 Ce1 C1 75.5(2) . . ?
O10 Ce1 C2 148.9(2) . . ?
O4 Ce1 O1 71.54(18) . . ?
O4 Ce1 O12 117.54(18) . . ?
O4 Ce1 N2 95.76(19) . . ?
O4 Ce1 N3 154.10(19) . . ?
O4 Ce1 C1 86.5(2) . . ?
O4 Ce1 C2 25.99(18) . . ?
O14 Ce1 O1 144.64(19) . . ?
O14 Ce1 O12 70.08(17) . . ?
O14 Ce1 O2 133.43(18) . . ?
O14 Ce1 O16 108.29(17) . . ?
O14 Ce1 O10 138.8(2) . . ?
O14 Ce1 O4 74.46(19) . . ?
O14 Ce1 N2 61.34(19) . . ?
O14 Ce1 N3 81.5(2) . . ?
O14 Ce1 C1 143.7(2) . . ?
O14 Ce1 C2 71.3(2) . . ?
N2 Ce1 C1 153.1(2) . . ?
N2 Ce1 C2 114.2(2) . . ?
N3 Ce1 N2 63.62(19) . . ?
N3 Ce1 C1 119.1(2) . . ?
N3 Ce1 C2 147.9(2) . . ?
C2 Ce1 C1 78.1(2) . . ?
O1 Ce2 N1 127.00(19) . . ?
O1 Ce2 N4 126.3(2) . . ?
O1 Ce2 C1 25.52(18) . . ?
O1 Ce2 C3 83.8(2) . . ?
O3 Ce2 O1 50.46(17) . . ?
O3 Ce2 O24 115.3(2) . . ?
O3 Ce2 O8 113.68(18) . . ?
O3 Ce2 O20 69.2(2) . . ?
O3 Ce2 O18 73.66(19) . . ?
O3 Ce2 O22 140.0(2) . . ?
O3 Ce2 N1 149.5(2) . . ?
O3 Ce2 N4 92.3(2) . . ?
O3 Ce2 C1 24.94(19) . . ?
O3 Ce2 C3 100.9(2) . . ?
O24 Ce2 O1 68.15(17) . . ?
O24 Ce2 N1 61.1(2) . . ?
O24 Ce2 N4 111.37(19) . . ?
O24 Ce2 C1 91.9(2) . . ?
O24 Ce2 C3 89.6(2) . . ?
O8 Ce2 O1 77.86(18) . . ?
O8 Ce2 O24 63.84(19) . . ?
O8 Ce2 O20 121.2(2) . . ?
O8 Ce2 O18 129.43(19) . . ?
O8 Ce2 O22 74.1(2) . . ?
O8 Ce2 N1 92.41(19) . . ?
O8 Ce2 N4 153.3(2) . . ?
O8 Ce2 C1 96.6(2) . . ?
O8 Ce2 C3 26.0(2) . . ?
O20 Ce2 O1 118.01(18) . . ?
O20 Ce2 O24 172.04(18) . . ?
O20 Ce2 O18 108.31(19) . . ?
O20 Ce2 O22 73.60(19) . . ?
O20 Ce2 N1 111.53(19) . . ?
O20 Ce2 N4 61.2(2) . . ?
O20 Ce2 C1 93.5(2) . . ?
O20 Ce2 C3 96.0(2) . . ?
O18 Ce2 O1 70.36(18) . . ?
O18 Ce2 O24 68.17(18) . . ?
O18 Ce2 O22 133.60(19) . . ?
O18 Ce2 N1 77.6(2) . . ?
O18 Ce2 N4 61.7(2) . . ?
O18 Ce2 C1 69.6(2) . . ?
O18 Ce2 C3 150.6(2) . . ?
O22 Ce2 O1 151.45(18) . . ?
O22 Ce2 O24 103.39(19) . . ?
O22 Ce2 N1 60.3(2) . . ?
O22 Ce2 N4 82.2(2) . . ?
O22 Ce2 C1 155.7(2) . . ?
O22 Ce2 C3 68.6(2) . . ?
N1 Ce2 C1 143.7(2) . . ?
N1 Ce2 C3 109.2(2) . . ?
O7 Ce2 O1 86.01(19) . . ?
O7 Ce2 O3 82.71(19) . . ?
O7 Ce2 O24 114.01(18) . . ?
O7 Ce2 O8 51.49(18) . . ?
O7 Ce2 O20 72.44(19) . . ?
O7 Ce2 O18 153.81(19) . . ?
O7 Ce2 O22 72.4(2) . . ?
O7 Ce2 N1 127.4(2) . . ?
O7 Ce2 N4 131.8(2) . . ?
O7 Ce2 C1 84.2(2) . . ?
O7 Ce2 C3 25.79(19) . . ?
N4 Ce2 N1 64.7(2) . . ?
N4 Ce2 C1 110.0(2) . . ?
N4 Ce2 C3 147.5(3) . . ?
C3 Ce2 C1 93.1(2) . . ?
Ce1 O1 Ce2 172.5(2) . . ?
C1 O1 Ce1 91.9(5) . . ?
C1 O1 Ce2 91.9(5) . . ?
C1 O1 Na2 115.2(5) . 2_666 ?
C1 O1 Na3 161.0(6) . . ?
Na2 O1 Ce1 90.4(2) 2_666 . ?
Na2 O1 Ce2 93.83(19) 2_666 . ?
Na2 O1 Na3 83.75(19) 2_666 . ?
Na3 O1 Ce1 86.69(18) . . ?
Na3 O1 Ce2 87.65(19) . . ?
Ce1 O12 Na5 90.24(18) . 2_675 ?
C8 O12 Ce1 126.9(5) . . ?
C8 O12 Na4 134.7(5) . . ?
C8 O12 Na5 107.3(5) . 2_675 ?
Na4 O12 Ce1 97.1(2) . . ?
Na4 O12 Na5 79.6(2) . 2_675 ?
Ce1 O5 Na4 93.68(19) . . ?
Ce1 O5 Na5 161.6(2) . . ?
C2 O5 Ce1 97.8(5) . . ?
C2 O5 Na4 163.2(6) . . ?
C2 O5 Na5 109.2(5) . 2_675 ?
C2 O5 Na5 83.6(5) . . ?
Na4 O5 Na5 81.66(18) . . ?
Na5 O5 Ce1 98.9(2) 2_675 . ?
Na5 O5 Na4 80.94(19) 2_675 . ?
Na5 O5 Na5 97.9(2) 2_675 . ?
C1 O2 Ce1 96.4(4) . . ?
C1 O2 Na4 122.3(6) . . ?
Na4 O2 Ce1 94.5(2) . . ?
C1 O3 Ce2 98.2(5) . . ?
Ce1 O16 Na2 91.85(18) . 2_666 ?
C10 O16 Ce1 126.7(5) . . ?
C10 O16 Na2 109.8(5) . 2_666 ?
C10 O16 Na3 131.1(5) . . ?
Na3 O16 Ce1 95.8(2) . . ?
Na3 O16 Na2 89.1(2) . 2_666 ?
C11 O10 Ce1 124.6(5) . . ?
C11 O10 Na2 135.9(6) . 2_666 ?
Na2 O10 Ce1 98.5(2) 2_666 . ?
Ce2 O24 Na2 95.82(19) . 2_666 ?
C4 O24 Ce2 123.6(5) . . ?
C4 O24 Na2 89.7(5) . 2_666 ?
C4 O24 Na3 142.2(5) . . ?
Na3 O24 Ce2 94.2(2) . . ?
Na3 O24 Na2 87.7(2) . 2_666 ?
C2 O4 Ce1 94.3(5) . . ?
C2 O4 Na3 133.2(6) . . ?
Na3 O4 Ce1 94.0(2) . . ?
C20 O14 Ce1 121.4(5) . . ?
C20 O14 Na5 133.4(6) . 2_675 ?
Na5 O14 Ce1 97.6(2) 2_675 . ?
C3 O8 Ce2 95.3(5) . . ?
C3 O8 Na3 127.9(6) . . ?
Na3 O8 Ce2 97.7(2) . . ?
Ce2 O20 Na9 92.0(2) . . ?
C18 O20 Ce2 126.6(5) . . ?
C18 O20 Na9 99.0(7) . . ?
C15 O18 Ce2 119.8(6) . . ?
C15 O18 Na2 134.0(7) . 2_666 ?
Na2 O18 Ce2 101.1(2) 2_666 . ?
C8 O13 Na7 124.2(6) . 2_675 ?
C4 O25 Na1 116.5(5) . . ?
C4 O25 Na2 73.3(5) . 2_666 ?
C4 O25 Na2 135.1(5) . . ?
Na1 O25 Na2 102.7(2) . 2_666 ?
Na2 O25 Na1 107.3(3) . . ?
Na2 O25 Na2 106.9(2) . 2_666 ?
C14 O22 Ce2 119.9(6) . . ?
C14 O22 Na9 139.0(7) . . ?
Na9 O22 Ce2 95.4(3) . . ?
C2 O6 Na4 120.8(6) . 2_675 ?
C2 O6 Na5 102.4(5) . . ?
C2 O6 Na7 139.4(5) . . ?
Na5 O6 Na4 84.3(2) . 2_675 ?
Na7 O6 Na4 89.7(2) . 2_675 ?
Na7 O6 Na5 107.1(3) . . ?
C10 O17 Na1 131.5(6) . . ?
C3 O9 Na6 115.6(5) . . ?
C3 O9 Na7 127.3(6) . . ?
Na6 O9 Na7 84.7(2) . . ?
C12 N1 Ce2 109.8(5) . . ?
C19 N1 Ce2 105.5(5) . . ?
C19 N1 C12 110.4(6) . . ?
C19 N1 C23 109.2(7) . . ?
C23 N1 Ce2 111.4(5) . . ?
C23 N1 C12 110.4(7) . . ?
C6 N2 Ce1 114.0(5) . . ?
C6 N2 C7 110.8(7) . . ?
C6 N2 C13 110.5(6) . . ?
C7 N2 Ce1 111.8(5) . . ?
C7 N2 C13 107.7(6) . . ?
C13 N2 Ce1 101.5(5) . . ?
Ce2 O7 Na9 91.3(2) . . ?
C3 O7 Ce2 96.3(5) . . ?
C3 O7 Na9 112.8(6) . . ?
C20 O15 Na8 108.9(5) . . ?
C5 N3 Ce1 112.6(5) . . ?
C9 N3 Ce1 111.8(5) . . ?
C9 N3 C5 109.0(7) . . ?
C16 N3 Ce1 105.6(5) . . ?
C16 N3 C5 109.7(7) . . ?
C16 N3 C9 108.1(6) . . ?
C17 N4 Ce2 113.8(5) . . ?
C21 N4 Ce2 112.8(5) . . ?
C21 N4 C17 109.4(7) . . ?
C21 N4 C22 109.7(7) . . ?
C22 N4 Ce2 101.7(5) . . ?
C22 N4 C17 109.2(7) . . ?
Ce1 C1 Ce2 124.7(3) . . ?
O1 C1 Ce1 62.5(4) . . ?
O1 C1 Ce2 62.6(4) . . ?
O2 C1 Ce1 58.2(4) . . ?
O2 C1 Ce2 175.6(6) . . ?
O2 C1 O1 119.8(8) . . ?
O3 C1 Ce1 172.5(7) . . ?
O3 C1 Ce2 56.8(4) . . ?
O3 C1 O1 119.4(8) . . ?
O3 C1 O2 120.8(7) . . ?
N3 C5 H5A 109.2 . . ?
N3 C5 H5B 109.2 . . ?
N3 C5 C6 112.2(7) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
O12 C8 O13 126.1(9) . . ?
O12 C8 C9 117.7(7) . . ?
O13 C8 C9 116.2(8) . . ?
C15 O19 Na1 119.3(6) . 2_666 ?
O24 C4 C12 118.0(7) . . ?
O24 C4 Na1 90.4(4) . . ?
O24 C4 Na2 63.7(4) . 2_666 ?
O25 C4 O24 123.7(7) . . ?
O25 C4 C12 118.2(7) . . ?
O25 C4 Na1 42.8(4) . . ?
O25 C4 Na2 82.6(5) . 2_666 ?
C12 C4 Na1 142.2(5) . . ?
C12 C4 Na2 125.1(5) . 2_666 ?
Na2 C4 Na1 88.8(2) 2_666 . ?
Ce1 C2 Na5 76.2(2) . 2_675 ?
O5 C2 Ce1 56.6(4) . . ?
O5 C2 O4 116.3(8) . . ?
O5 C2 Na5 70.4(5) . . ?
O5 C2 Na5 47.7(4) . 2_675 ?
O4 C2 Ce1 59.8(5) . . ?
O4 C2 Na5 118.1(6) . 2_675 ?
O4 C2 Na5 159.4(6) . . ?
O6 C2 Ce1 176.6(6) . . ?
O6 C2 O5 120.3(8) . . ?
O6 C2 O4 123.2(8) . . ?
O6 C2 Na5 102.8(5) . 2_675 ?
O6 C2 Na5 52.4(4) . . ?
Na5 C2 Ce1 124.2(3) . . ?
Na5 C2 Na5 81.3(2) . 2_675 ?
N2 C6 C5 109.8(7) . . ?
N2 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 H7A 108.8 . . ?
N2 C7 H7B 108.8 . . ?
N2 C7 C10 113.8(7) . . ?
H7A C7 H7B 107.7 . . ?
C10 C7 H7A 108.8 . . ?
C10 C7 H7B 108.8 . . ?
Ce2 C3 Na6 135.1(3) . . ?
O8 C3 Ce2 58.7(4) . . ?
O8 C3 Na6 79.6(5) . . ?
O9 C3 Ce2 172.5(7) . . ?
O9 C3 O8 121.5(8) . . ?
O9 C3 O7 122.7(8) . . ?
O9 C3 Na6 42.8(4) . . ?
O7 C3 Ce2 57.9(4) . . ?
O7 C3 O8 115.7(8) . . ?
O7 C3 Na6 163.5(7) . . ?
N3 C9 C8 113.5(7) . . ?
N3 C9 H9A 108.9 . . ?
N3 C9 H9B 108.9 . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
O16 C10 C7 118.2(7) . . ?
O17 C10 O16 124.8(8) . . ?
O17 C10 C7 117.0(8) . . ?
O10 C11 C16 116.0(8) . . ?
O11 C11 O10 127.3(9) . . ?
O11 C11 C16 116.7(8) . . ?
N1 C12 H12A 108.9 . . ?
N1 C12 H12B 108.9 . . ?
C4 C12 N1 113.2(7) . . ?
C4 C12 H12A 108.9 . . ?
C4 C12 H12B 108.9 . . ?
H12A C12 H12B 107.8 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 C20 110.6(6) . . ?
H13A C13 H13B 108.1 . . ?
C20 C13 H13A 109.5 . . ?
C20 C13 H13B 109.5 . . ?
O22 C14 C19 115.6(9) . . ?
O23 C14 O22 127.2(10) . . ?
O23 C14 C19 117.2(8) . . ?
O18 C15 C22 117.4(10) . . ?
O19 C15 O18 124.0(10) . . ?
O19 C15 C22 118.6(9) . . ?
N3 C16 C11 110.7(7) . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N4 C17 H17A 109.6 . . ?
N4 C17 H17B 109.6 . . ?
N4 C17 C23 110.2(7) . . ?
H17A C17 H17B 108.1 . . ?
C23 C17 H17A 109.6 . . ?
C23 C17 H17B 109.6 . . ?
O20 C18 C21 117.5(8) . . ?
O20 C18 Na9 56.5(5) . . ?
O21 C18 O20 123.7(8) . . ?
O21 C18 C21 118.8(8) . . ?
O21 C18 Na9 93.6(7) . . ?
C21 C18 Na9 122.2(6) . . ?
N1 C19 C14 113.5(7) . . ?
N1 C19 H19A 108.9 . . ?
N1 C19 H19B 108.9 . . ?
C14 C19 H19A 108.9 . . ?
C14 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
O14 C20 C13 117.1(7) . . ?
O14 C20 Na8 91.0(5) . . ?
O15 C20 O14 124.5(8) . . ?
O15 C20 C13 118.2(7) . . ?
O15 C20 Na8 49.0(4) . . ?
C13 C20 Na8 138.2(6) . . ?
N4 C21 C18 113.4(7) . . ?
N4 C21 H21A 108.9 . . ?
N4 C21 H21B 108.9 . . ?
C18 C21 H21A 108.9 . . ?
C18 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
N4 C22 C15 110.9(7) . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
C15 C22 H22A 109.5 . . ?
C15 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
N1 C23 C17 112.0(8) . . ?
N1 C23 H23A 109.2 . . ?
N1 C23 H23B 109.2 . . ?
C17 C23 H23A 109.2 . . ?
C17 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
O25 Na1 O19 106.6(2) . 2_666 ?
O25 Na1 C4 20.7(2) . . ?
O25 Na1 Na2 43.98(15) . 2_666 ?
O25 Na1 Na2 35.85(16) . . ?
O25 Na1 Na3 79.54(17) . . ?
O25 Na1 O9W 118.2(2) . . ?
O17 Na1 O25 99.5(2) . . ?
O17 Na1 O19 88.7(3) . 2_666 ?
O17 Na1 C4 103.9(2) . . ?
O17 Na1 Na2 60.47(16) . 2_666 ?
O17 Na1 Na2 95.2(2) . . ?
O17 Na1 Na3 73.76(19) . . ?
O17 Na1 O10W 166.7(3) . . ?
O17 Na1 O9W 82.5(3) . . ?
O19 Na1 C4 126.4(3) 2_666 . ?
O19 Na1 Na2 70.89(18) 2_666 . ?
O19 Na1 Na2 121.3(2) 2_666 2_666 ?
O19 Na1 Na3 162.2(2) 2_666 . ?
O19 Na1 O9W 135.2(2) 2_666 . ?
C4 Na1 Na2 43.42(16) . 2_666 ?
C4 Na1 Na2 56.34(17) . . ?
C4 Na1 Na3 62.49(16) . . ?
Na2 Na1 Na2 64.70(9) . 2_666 ?
Na3 Na1 Na2 112.54(10) . . ?
Na3 Na1 Na2 51.90(8) . 2_666 ?
O10W Na1 O25 83.0(2) . . ?
O10W Na1 O19 103.2(3) . 2_666 ?
O10W Na1 C4 74.0(2) . . ?
O10W Na1 Na2 94.34(19) . . ?
O10W Na1 Na2 116.11(18) . 2_666 ?
O10W Na1 Na3 94.0(2) . . ?
O10W Na1 O9W 84.8(3) . . ?
O9W Na1 C4 98.3(2) . . ?
O9W Na1 Na2 91.76(17) . 2_666 ?
O9W Na1 Na2 153.40(19) . . ?
O9W Na1 Na3 41.30(15) . . ?
Ce1 Na2 Ce2 89.33(8) 2_666 2_666 ?
Ce1 Na2 Na1 140.65(11) 2_666 . ?
O1 Na2 Ce1 45.56(14) 2_666 2_666 ?
O1 Na2 Ce2 43.93(15) 2_666 2_666 ?
O1 Na2 O16 69.5(2) 2_666 2_666 ?
O1 Na2 O24 69.2(2) 2_666 2_666 ?
O1 Na2 O25 114.8(2) 2_666 2_666 ?
O1 Na2 C4 95.2(2) 2_666 2_666 ?
O1 Na2 Na1 132.48(17) 2_666 . ?
O1 Na2 Na3 48.36(14) 2_666 2_666 ?
O16 Na2 Ce1 43.35(12) 2_666 2_666 ?
O16 Na2 Ce2 99.52(17) 2_666 2_666 ?
O16 Na2 O25 89.99(18) 2_666 2_666 ?
O16 Na2 C4 96.2(2) 2_666 2_666 ?
O16 Na2 Na1 156.0(2) 2_666 . ?
O16 Na2 Na3 41.71(16) 2_666 2_666 ?
O10 Na2 Ce1 42.63(15) 2_666 2_666 ?
O10 Na2 Ce2 119.86(18) 2_666 2_666 ?
O10 Na2 O1 79.7(2) 2_666 2_666 ?
O10 Na2 O16 71.1(2) 2_666 2_666 ?
O10 Na2 O24 144.4(2) 2_666 2_666 ?
O10 Na2 O18 118.2(2) 2_666 2_666 ?
O10 Na2 O25 151.0(2) 2_666 2_666 ?
O10 Na2 C4 167.2(2) 2_666 2_666 ?
O10 Na2 Na1 100.72(18) 2_666 . ?
O10 Na2 Na3 101.91(18) 2_666 2_666 ?
O24 Na2 Ce1 101.74(16) 2_666 2_666 ?
O24 Na2 Ce2 41.94(13) 2_666 2_666 ?
O24 Na2 O16 81.8(2) 2_666 2_666 ?
O24 Na2 O25 46.37(18) 2_666 2_666 ?
O24 Na2 C4 26.6(2) 2_666 2_666 ?
O24 Na2 Na1 112.94(17) 2_666 . ?
O24 Na2 Na3 43.86(15) 2_666 2_666 ?
O18 Na2 Ce1 114.77(18) 2_666 2_666 ?
O18 Na2 Ce2 40.81(16) 2_666 2_666 ?
O18 Na2 O1 74.0(2) 2_666 2_666 ?
O18 Na2 O16 139.9(3) 2_666 2_666 ?
O18 Na2 O24 70.1(2) 2_666 2_666 ?
O18 Na2 O25 90.6(2) 2_666 2_666 ?
O18 Na2 C4 70.9(2) 2_666 2_666 ?
O18 Na2 Na1 63.99(18) 2_666 . ?
O18 Na2 Na3 100.4(2) 2_666 2_666 ?
O25 Na2 Ce1 130.94(15) 2_666 2_666 ?
O25 Na2 Ce1 136.3(2) . 2_666 ?
O25 Na2 Ce2 84.05(15) 2_666 2_666 ?
O25 Na2 Ce2 133.19(19) . 2_666 ?
O25 Na2 O1 168.4(2) . 2_666 ?
O25 Na2 O16 120.2(2) . 2_666 ?
O25 Na2 O10 97.2(2) . 2_666 ?
O25 Na2 O24 116.6(2) . 2_666 ?
O25 Na2 O18 98.1(2) . 2_666 ?
O25 Na2 O25 73.1(2) . 2_666 ?
O25 Na2 C4 90.0(2) . 2_666 ?
O25 Na2 Na1 36.81(15) . . ?
O25 Na2 Na1 87.71(15) 2_666 . ?
O25 Na2 Na3 142.91(19) . 2_666 ?
O25 Na2 Na3 74.86(15) 2_666 2_666 ?
C4 Na2 Ce1 126.6(2) 2_666 2_666 ?
C4 Na2 Ce2 60.10(18) 2_666 2_666 ?
C4 Na2 O25 24.09(19) 2_666 2_666 ?
C4 Na2 Na1 91.39(19) 2_666 . ?
C4 Na2 Na3 66.49(19) 2_666 2_666 ?
Na1 Na2 Ce2 103.96(10) . 2_666 ?
Na3 Na2 Ce1 60.22(8) 2_666 2_666 ?
Na3 Na2 Ce2 59.75(8) 2_666 2_666 ?
Na3 Na2 Na1 156.80(13) 2_666 . ?
Ce1 Na3 Ce2 94.03(7) . . ?
Ce1 Na3 Na1 114.43(11) . . ?
O1 Na3 Ce1 47.24(14) . . ?
O1 Na3 Ce2 46.90(14) . . ?
O1 Na3 Na1 120.64(18) . . ?
O1 Na3 Na2 47.88(15) . 2_666 ?
O16 Na3 Ce1 44.73(14) . . ?
O16 Na3 Ce2 111.91(17) . . ?
O16 Na3 O1 74.1(2) . . ?
O16 Na3 O24 92.9(2) . . ?
O16 Na3 O4 79.6(2) . . ?
O16 Na3 Na1 69.79(16) . . ?
O16 Na3 Na2 49.17(16) . 2_666 ?
O16 Na3 O9W 88.2(2) . . ?
O24 Na3 Ce1 109.09(18) . . ?
O24 Na3 Ce2 44.75(14) . . ?
O24 Na3 O1 71.8(2) . . ?
O24 Na3 Na1 64.90(16) . . ?
O24 Na3 Na2 48.40(17) . 2_666 ?
O4 Na3 Ce1 45.35(16) . . ?
O4 Na3 Ce2 109.01(17) . . ?
O4 Na3 O1 75.9(2) . . ?
O4 Na3 O24 147.6(2) . . ?
O4 Na3 Na1 137.4(2) . . ?
O4 Na3 Na2 108.41(19) . 2_666 ?
O4 Na3 O9W 109.2(2) . . ?
O8 Na3 Ce1 122.85(17) . . ?
O8 Na3 Ce2 43.63(15) . . ?
O8 Na3 O1 83.5(2) . . ?
O8 Na3 O16 155.5(2) . . ?
O8 Na3 O24 70.2(2) . . ?
O8 Na3 O4 104.8(2) . . ?
O8 Na3 Na1 115.40(18) . . ?
O8 Na3 Na2 107.75(19) . 2_666 ?
O8 Na3 O9W 112.1(3) . . ?
Na1 Na3 Ce2 109.53(10) . . ?
Na2 Na3 Ce1 63.38(8) 2_666 . ?
Na2 Na3 Ce2 65.20(8) 2_666 . ?
Na2 Na3 Na1 72.92(10) 2_666 . ?
O9W Na3 Ce1 123.0(2) . . ?
O9W Na3 Ce2 139.36(19) . . ?
O9W Na3 O1 160.7(3) . . ?
O9W Na3 O24 102.0(2) . . ?
O9W Na3 Na1 43.22(17) . . ?
O9W Na3 Na2 114.1(2) . 2_666 ?
O12 Na4 Ce1 43.80(14) . . ?
O12 Na4 O5 72.1(2) . . ?
O12 Na4 O2 74.5(2) . . ?
O12 Na4 O6 87.1(2) . 2_675 ?
O12 Na4 Na5 55.10(17) . 2_675 ?
O12 Na4 Na5 120.23(18) . . ?
O12 Na4 Na7 70.78(17) . 2_675 ?
O12 Na4 O1W 90.5(2) . . ?
O5 Na4 Ce1 42.43(14) . . ?
O5 Na4 Na5 47.72(15) . 2_675 ?
O5 Na4 Na5 51.78(15) . . ?
O5 Na4 Na7 117.47(18) . 2_675 ?
O2 Na4 Ce1 43.52(13) . . ?
O2 Na4 O5 71.84(19) . . ?
O2 Na4 Na5 108.15(17) . 2_675 ?
O2 Na4 Na5 102.14(18) . . ?
O2 Na4 Na7 137.8(2) . 2_675 ?
O6 Na4 Ce1 111.52(17) 2_675 . ?
O6 Na4 O5 86.5(2) 2_675 . ?
O6 Na4 O2 154.9(2) 2_675 . ?
O6 Na4 Na5 46.76(16) 2_675 2_675 ?
O6 Na4 Na5 72.24(18) 2_675 . ?
O6 Na4 Na7 43.78(16) 2_675 2_675 ?
Na5 Na4 Ce1 92.74(9) . . ?
Na5 Na4 Ce1 64.94(8) 2_675 . ?
Na5 Na4 Na5 71.29(13) 2_675 . ?
Na5 Na4 Na7 69.79(11) 2_675 2_675 ?
Na7 Na4 Ce1 113.56(12) 2_675 . ?
Na7 Na4 Na5 115.62(13) 2_675 . ?
O2W Na4 Ce1 119.00(19) . . ?
O2W Na4 O12 160.6(3) . . ?
O2W Na4 O5 88.6(2) . . ?
O2W Na4 O2 97.8(2) . . ?
O2W Na4 O6 94.0(2) . 2_675 ?
O2W Na4 Na5 42.91(16) . . ?
O2W Na4 Na5 113.0(2) . 2_675 ?
O2W Na4 Na7 122.3(2) . 2_675 ?
O2W Na4 O1W 109.0(3) . . ?
O1W Na4 Ce1 127.4(2) . . ?
O1W Na4 O5 160.5(3) . . ?
O1W Na4 O2 112.5(2) . . ?
O1W Na4 O6 84.1(2) . 2_675 ?
O1W Na4 Na5 139.1(2) . . ?
O1W Na4 Na5 115.1(2) . 2_675 ?
O1W Na4 Na7 46.06(17) . 2_675 ?
O12 Na5 Ce1 43.47(12) 2_675 2_675 ?
O12 Na5 O5 122.4(2) 2_675 . ?
O12 Na5 C2 87.6(2) 2_675 2_675 ?
O12 Na5 C2 104.3(2) 2_675 . ?
O12 Na5 Na4 45.34(15) 2_675 2_675 ?
O12 Na5 Na4 145.21(19) 2_675 . ?
O5 Na5 Ce1 122.93(16) . 2_675 ?
O5 Na5 Ce1 41.22(15) 2_675 2_675 ?
O5 Na5 O12 68.4(2) 2_675 2_675 ?
O5 Na5 O5 82.1(2) 2_675 . ?
O5 Na5 O14 75.1(2) 2_675 2_675 ?
O5 Na5 C2 23.12(19) 2_675 2_675 ?
O5 Na5 C2 90.8(2) 2_675 . ?
O5 Na5 C2 81.1(2) . 2_675 ?
O5 Na5 C2 25.98(19) . . ?
O5 Na5 Na4 46.56(13) . . ?
O5 Na5 Na4 77.01(17) 2_675 . ?
O5 Na5 Na4 77.42(15) . 2_675 ?
O5 Na5 Na4 51.34(15) 2_675 2_675 ?
O14 Na5 Ce1 41.67(14) 2_675 2_675 ?
O14 Na5 O12 68.62(19) 2_675 2_675 ?
O14 Na5 O5 148.4(2) 2_675 . ?
O14 Na5 C2 69.3(2) 2_675 2_675 ?
O14 Na5 C2 165.8(3) 2_675 . ?
O14 Na5 Na4 106.05(18) 2_675 . ?
O14 Na5 Na4 103.81(18) 2_675 2_675 ?
O6 Na5 Ce1 112.13(18) . 2_675 ?
O6 Na5 O12 81.1(2) . 2_675 ?
O6 Na5 O5 50.48(19) . . ?
O6 Na5 O5 91.5(2) . 2_675 ?
O6 Na5 O14 149.6(2) . 2_675 ?
O6 Na5 C2 107.8(3) . 2_675 ?
O6 Na5 C2 25.2(2) . . ?
O6 Na5 Na4 48.98(16) . 2_675 ?
O6 Na5 Na4 97.0(2) . . ?
O6 Na5 O8W 100.3(2) . 2_675 ?
O6 Na5 O2W 128.4(3) . . ?
C2 Na5 Ce1 124.7(2) . 2_675 ?
C2 Na5 Ce1 50.20(18) 2_675 2_675 ?
C2 Na5 C2 98.7(2) . 2_675 ?
C2 Na5 Na4 73.93(18) 2_675 2_675 ?
C2 Na5 Na4 72.3(2) . . ?
C2 Na5 Na4 64.43(19) . 2_675 ?
C2 Na5 Na4 59.68(19) 2_675 . ?
Na4 Na5 Ce1 63.33(8) 2_675 2_675 ?
Na4 Na5 Ce1 108.98(11) . 2_675 ?
Na4 Na5 Na4 108.71(13) 2_675 . ?
O8W Na5 Ce1 113.2(2) 2_675 2_675 ?
O8W Na5 O12 90.9(2) 2_675 2_675 ?
O8W Na5 O5 122.9(2) 2_675 . ?
O8W Na5 O5 154.3(3) 2_675 2_675 ?
O8W Na5 O14 83.4(2) 2_675 2_675 ?
O8W Na5 C2 151.3(3) 2_675 2_675 ?
O8W Na5 C2 109.5(2) 2_675 . ?
O8W Na5 Na4 123.3(2) 2_675 . ?
O8W Na5 Na4 123.2(2) 2_675 2_675 ?
O2W Na5 Ce1 109.97(18) . 2_675 ?
O2W Na5 O12 149.9(2) . 2_675 ?
O2W Na5 O5 81.9(2) . . ?
O2W Na5 O5 101.4(2) . 2_675 ?
O2W Na5 O14 81.5(2) . 2_675 ?
O2W Na5 C2 78.4(2) . 2_675 ?
O2W Na5 C2 104.1(3) . . ?
O2W Na5 Na4 147.5(2) . 2_675 ?
O2W Na5 Na4 40.73(17) . . ?
O2W Na5 O8W 89.1(2) . 2_675 ?
O9 Na6 O9 180.0 . 2_665 ?
O9 Na6 C3 158.3(2) 2_665 . ?
O9 Na6 C3 21.7(2) 2_665 2_665 ?
O9 Na6 C3 158.3(2) . 2_665 ?
O9 Na6 C3 21.7(2) . . ?
O9 Na6 Na7 131.91(17) 2_665 . ?
O9 Na6 Na7 48.09(17) . . ?
O9 Na6 Na7 48.09(17) 2_665 2_665 ?
O9 Na6 Na7 131.91(17) . 2_665 ?
O9 Na6 O3W 99.8(2) . 2_665 ?
O9 Na6 O3W 80.2(2) 2_665 2_665 ?
O9 Na6 O3W 99.8(2) 2_665 . ?
O9 Na6 O3W 80.2(2) . . ?
O9 Na6 O4W 95.1(2) 2_665 . ?
O9 Na6 O4W 84.9(2) 2_665 2_665 ?
O9 Na6 O4W 84.9(2) . . ?
O9 Na6 O4W 95.1(2) . 2_665 ?
C3 Na6 C3 180.0 2_665 . ?
C3 Na6 Na7 63.41(17) . . ?
C3 Na6 Na7 116.59(17) 2_665 . ?
C3 Na6 Na7 116.59(17) . 2_665 ?
C3 Na6 Na7 63.41(17) 2_665 2_665 ?
Na7 Na6 Na7 180.0 . 2_665 ?
O3W Na6 C3 78.3(2) . 2_665 ?
O3W Na6 C3 78.3(2) 2_665 . ?
O3W Na6 C3 101.7(2) 2_665 2_665 ?
O3W Na6 C3 101.7(2) . . ?
O3W Na6 Na7 50.13(16) . . ?
O3W Na6 Na7 129.87(16) 2_665 . ?
O3W Na6 Na7 129.88(16) . 2_665 ?
O3W Na6 Na7 50.13(16) 2_665 2_665 ?
O3W Na6 O3W 180.0 2_665 . ?
O4W Na6 C3 86.0(3) 2_665 2_665 ?
O4W Na6 C3 86.0(3) . . ?
O4W Na6 C3 94.0(3) . 2_665 ?
O4W Na6 C3 94.0(3) 2_665 . ?
O4W Na6 Na7 49.42(17) . . ?
O4W Na6 Na7 49.42(17) 2_665 2_665 ?
O4W Na6 Na7 130.58(17) 2_665 . ?
O4W Na6 Na7 130.58(17) . 2_665 ?
O4W Na6 O3W 99.7(2) . 2_665 ?
O4W Na6 O3W 80.3(2) 2_665 2_665 ?
O4W Na6 O3W 80.3(2) . . ?
O4W Na6 O3W 99.7(2) 2_665 . ?
O4W Na6 O4W 180.0 2_665 . ?
O13 Na7 O9 99.0(3) 2_675 . ?
O13 Na7 Na4 78.75(19) 2_675 2_675 ?
O13 Na7 Na5 68.45(17) 2_675 . ?
O13 Na7 Na6 123.5(2) 2_675 . ?
O13 Na7 O3W 85.4(2) 2_675 . ?
O13 Na7 O1W 87.7(2) 2_675 2_675 ?
O13 Na7 O4W 164.8(3) 2_675 . ?
O6 Na7 O13 102.3(2) . 2_675 ?
O6 Na7 O9 95.9(2) . . ?
O6 Na7 Na4 46.52(17) . 2_675 ?
O6 Na7 Na5 36.71(16) . . ?
O6 Na7 Na6 121.68(19) . . ?
O6 Na7 O3W 171.8(3) . . ?
O6 Na7 O1W 86.2(2) . 2_675 ?
O6 Na7 O4W 91.9(3) . . ?
O9 Na7 Na4 139.2(2) . 2_675 ?
O9 Na7 Na5 87.58(18) . . ?
O9 Na7 Na6 47.19(15) . . ?
O9 Na7 O3W 79.8(2) . . ?
O9 Na7 O1W 172.3(3) . 2_675 ?
O9 Na7 O4W 84.3(2) . . ?
Na4 Na7 Na5 53.30(9) 2_675 . ?
Na6 Na7 Na4 157.65(15) . 2_675 ?
Na6 Na7 Na5 132.63(12) . . ?
O3W Na7 Na4 139.5(2) . 2_675 ?
O3W Na7 Na5 148.8(2) . . ?
O3W Na7 Na6 50.43(16) . . ?
O1W Na7 Na4 45.71(16) 2_675 2_675 ?
O1W Na7 Na5 98.42(18) 2_675 . ?
O1W Na7 Na6 125.67(18) 2_675 . ?
O1W Na7 O3W 97.1(2) 2_675 . ?
O1W Na7 O4W 88.2(2) 2_675 . ?
O4W Na7 Na4 108.4(2) . 2_675 ?
O4W Na7 Na5 126.6(2) . . ?
O4W Na7 Na6 49.57(18) . . ?
O4W Na7 O3W 80.7(3) . . ?
O15 Na8 C20 22.10(19) . . ?
O15 Na8 Na5 68.31(17) . 2_675 ?
O15 Na8 Na9 158.4(3) . 2_675 ?
O15 Na8 O7W 102.9(3) . . ?
C20 Na8 Na5 58.04(18) . 2_675 ?
C20 Na8 Na9 151.6(2) . 2_675 ?
Na5 Na8 Na9 94.69(14) 2_675 2_675 ?
O8W Na8 O15 103.0(2) . . ?
O8W Na8 C20 87.5(2) . . ?
O8W Na8 Na5 36.40(17) . 2_675 ?
O8W Na8 Na9 64.24(19) . 2_675 ?
O8W Na8 O11W 93.2(3) . 2_675 ?
O8W Na8 O7W 89.2(3) . . ?
O5W Na8 O15 88.2(3) . . ?
O5W Na8 C20 105.8(3) . . ?
O5W Na8 Na5 85.6(2) . 2_675 ?
O5W Na8 Na9 77.0(2) . 2_675 ?
O5W Na8 O8W 97.3(3) . . ?
O5W Na8 O11W 80.5(3) . 2_675 ?
O5W Na8 O7W 165.6(3) . . ?
O11W Na8 O15 161.3(3) 2_675 . ?
O11W Na8 C20 173.4(3) 2_675 . ?
O11W Na8 Na5 125.0(2) 2_675 2_675 ?
O11W Na8 Na9 30.3(2) 2_675 2_675 ?
O11W Na8 O7W 86.3(3) 2_675 . ?
O6W Na8 O15 83.0(4) . . ?
O6W Na8 C20 91.6(4) . . ?
O6W Na8 Na5 149.6(4) . 2_675 ?
O6W Na8 Na9 115.5(4) . 2_675 ?
O6W Na8 O8W 158.0(5) . . ?
O6W Na8 O5W 104.0(5) . . ?
O6W Na8 O11W 85.3(4) . 2_675 ?
O6W Na8 O7W 68.9(5) . . ?
O7W Na8 C20 87.1(3) . . ?
O7W Na8 Na5 106.9(2) . 2_675 ?
O7W Na8 Na9 94.6(2) . 2_675 ?
Ce2 Na9 Na8 100.8(2) . 2_675 ?
Ce2 Na9 H12W 135(7) . . ?
Ce2 Na9 H12W 147(7) . 2_765 ?
Ce2 Na9 H11W 138.0(16) . . ?
O20 Na9 Ce2 43.87(18) . . ?
O20 Na9 O7 70.8(3) . . ?
O20 Na9 C18 24.5(2) . . ?
O20 Na9 Na8 77.9(2) . 2_675 ?
O20 Na9 Na9 139.1(4) . 2_765 ?
O20 Na9 H12W 126(5) . 2_765 ?
O20 Na9 H12W 150(6) . . ?
O20 Na9 H11W 96(2) . . ?
O22 Na9 Ce2 44.1(2) . . ?
O22 Na9 O20 76.4(3) . . ?
O22 Na9 O7 73.6(3) . . ?
O22 Na9 C18 78.4(3) . . ?
O22 Na9 Na8 144.7(3) . 2_675 ?
O22 Na9 Na9 100.0(3) . 2_765 ?
O22 Na9 O12W 101.0(4) . 2_765 ?
O22 Na9 H12W 108(7) . 2_765 ?
O22 Na9 H12W 91(8) . . ?
O22 Na9 O13W 97.8(4) . . ?
O22 Na9 H11W 159(3) . . ?
O7 Na9 Ce2 43.35(18) . . ?
O7 Na9 C18 94.9(3) . . ?
O7 Na9 Na8 75.3(2) . 2_675 ?
O7 Na9 Na9 148.3(4) . 2_765 ?
O7 Na9 H12W 131.9(14) . . ?
O7 Na9 H12W 163(5) . 2_765 ?
O7 Na9 H11W 123(2) . . ?
C18 Na9 Ce2 61.3(2) . . ?
C18 Na9 Na8 87.9(2) . 2_675 ?
C18 Na9 Na9 114.6(3) . 2_765 ?
C18 Na9 H12W 127(4) . . ?
C18 Na9 H12W 102(5) . 2_765 ?
C18 Na9 H11W 87(3) . . ?
Na8 Na9 H12W 107(7) 2_675 2_765 ?
Na8 Na9 H12W 122(8) 2_675 . ?
Na8 Na9 H11W 48(2) 2_675 . ?
Na9 Na9 Ce2 143.8(3) 2_765 . ?
Na9 Na9 Na8 115.3(3) 2_765 2_675 ?
Na9 Na9 H12W 17(2) 2_765 . ?
Na9 Na9 H12W 16(5) 2_765 2_765 ?
Na9 Na9 H11W 72.5(13) 2_765 . ?
O11W Na9 Ce2 120.5(4) . . ?
O11W Na9 O20 81.5(4) . . ?
O11W Na9 O22 156.1(5) . . ?
O11W Na9 O7 107.5(4) . . ?
O11W Na9 C18 77.7(4) . . ?
O11W Na9 Na8 33.2(2) . 2_675 ?
O11W Na9 Na9 90.7(4) . 2_765 ?
O11W Na9 O12W 80.8(4) . 2_765 ?
O11W Na9 H12W 104(7) . . ?
O11W Na9 H12W 78(6) . 2_765 ?
O11W Na9 O13W 106.0(5) . . ?
O11W Na9 H11W 18.3(13) . . ?
O12W Na9 Ce2 137.0(4) 2_765 . ?
O12W Na9 O20 116.6(5) 2_765 . ?
O12W Na9 O7 170.0(5) 2_765 . ?
O12W Na9 C18 92.1(5) 2_765 . ?
O12W Na9 Na8 112.1(4) 2_765 2_675 ?
O12W Na9 Na9 23.0(4) 2_765 2_765 ?
O12W Na9 H12W 38.7(11) 2_765 . ?
O12W Na9 H12W 11(7) 2_765 2_765 ?
O12W Na9 O13W 92.3(6) 2_765 . ?
O12W Na9 H11W 64.5(19) 2_765 . ?
H12W Na9 H12W 33(7) . 2_765 ?
H12W Na9 H11W 86(7) . . ?
O13W Na9 Ce2 113.4(4) . . ?
O13W Na9 O20 151.0(5) . . ?
O13W Na9 O7 80.3(4) . . ?
O13W Na9 C18 174.6(5) . . ?
O13W Na9 Na8 93.2(3) . 2_675 ?
O13W Na9 Na9 69.6(4) . 2_765 ?
O13W Na9 H12W 56(4) . . ?
O13W Na9 H12W 83(5) . 2_765 ?
O13W Na9 H11W 98(3) . . ?
H11W Na9 H12W 61(7) . 2_765 ?
Na7 O3W Na6 79.4(2) . . ?
Na8 O8W Na5 107.7(3) . 2_675 ?
Na1 O10W H10A 109.2 . . ?
Na1 O10W H10B 109.5 . . ?
H10A O10W H10B 104.3 . . ?
Na1 O9W H9W 116(5) . . ?
Na3 O9W Na1 95.5(2) . . ?
Na3 O9W H9W 108(5) . . ?
Na4 O2W Na5 96.4(2) . . ?
Na4 O1W Na7 88.2(2) . 2_675 ?
Na8 O5W H5WA 109.3 . . ?
Na8 O5W H5WB 109.5 . . ?
H5WA O5W H5WB 104.2 . . ?
Na8 O11W H11W 117(8) 2_675 . ?
Na9 O11W Na8 116.5(4) . 2_675 ?
Na9 O11W H11W 109(5) . . ?
Na9 O12W H12W 31(10) 2_765 . ?
O13W O12W Na9 126.9(11) . 2_765 ?
O13W O12W H12W 154(10) . . ?
O12W O13W Na9 35.9(7) . . ?
O14W O13W Na9 147.3(10) . . ?
O14W O13W O12W 167.9(13) . . ?
Na7 O4W Na6 81.0(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O1 C1 Ce2 -173.5(3) . . . . ?
Ce1 O1 C1 O2 10.7(8) . . . . ?
Ce1 O1 C1 O3 -171.7(8) . . . . ?
Ce1 O12 C8 O13 -170.8(6) . . . . ?
Ce1 O12 C8 C9 8.8(10) . . . . ?
Ce1 O5 C2 O4 -2.8(8) . . . . ?
Ce1 O5 C2 O6 -178.3(7) . . . . ?
Ce1 O5 C2 Na5 102.3(4) . . . 2_675 ?
Ce1 O5 C2 Na5 -161.6(3) . . . . ?
Ce1 O2 C1 O1 -11.2(8) . . . . ?
Ce1 O2 C1 O3 171.3(8) . . . . ?
Ce1 O16 C10 O17 -175.2(6) . . . . ?
Ce1 O16 C10 C7 4.2(10) . . . . ?
Ce1 O10 C11 O11 -177.5(7) . . . . ?
Ce1 O10 C11 C16 3.4(11) . . . . ?
Ce1 O4 C2 O5 2.7(8) . . . . ?
Ce1 O4 C2 O6 178.1(8) . . . . ?
Ce1 O4 C2 Na5 107.3(17) . . . . ?
Ce1 O4 C2 Na5 -51.3(5) . . . 2_675 ?
Ce1 O14 C20 O15 -154.8(7) . . . . ?
Ce1 O14 C20 C13 19.0(11) . . . . ?
Ce1 O14 C20 Na8 166.8(4) . . . . ?
Ce1 N2 C6 C5 -46.7(8) . . . . ?
Ce1 N2 C7 C10 -29.6(8) . . . . ?
Ce1 N2 C13 C20 -50.7(8) . . . . ?
Ce1 N3 C5 C6 -43.8(8) . . . . ?
Ce1 N3 C9 C8 -31.6(8) . . . . ?
Ce1 N3 C16 C11 -48.6(7) . . . . ?
Ce2 O1 C1 Ce1 173.5(3) . . . . ?
Ce2 O1 C1 O2 -175.8(7) . . . . ?
Ce2 O1 C1 O3 1.8(8) . . . . ?
Ce2 O3 C1 O1 -1.9(9) . . . . ?
Ce2 O3 C1 O2 175.6(7) . . . . ?
Ce2 O24 C4 O25 156.6(6) . . . . ?
Ce2 O24 C4 C12 -20.8(10) . . . . ?
Ce2 O24 C4 Na1 -174.8(4) . . . . ?
Ce2 O24 C4 Na2 96.8(5) . . . 2_666 ?
Ce2 O8 C3 O9 171.2(8) . . . . ?
Ce2 O8 C3 O7 -10.8(8) . . . . ?
Ce2 O8 C3 Na6 162.6(2) . . . . ?
Ce2 O20 C18 O21 168.8(8) . . . . ?
Ce2 O20 C18 C21 -12.8(13) . . . . ?
Ce2 O20 C18 Na9 99.3(6) . . . . ?
Ce2 O18 C15 O19 165.7(7) . . . . ?
Ce2 O18 C15 C22 -14.0(10) . . . . ?
Ce2 O22 C14 O23 149.7(8) . . . . ?
Ce2 O22 C14 C19 -29.0(10) . . . . ?
Ce2 N1 C12 C4 35.0(8) . . . . ?
Ce2 N1 C19 C14 44.3(8) . . . . ?
Ce2 N1 C23 C17 47.4(9) . . . . ?
Ce2 O7 C3 O8 10.9(8) . . . . ?
Ce2 O7 C3 O9 -171.1(8) . . . . ?
Ce2 O7 C3 Na6 -146(2) . . . . ?
Ce2 N4 C17 C23 42.9(9) . . . . ?
Ce2 N4 C21 C18 29.2(10) . . . . ?
Ce2 N4 C22 C15 53.3(7) . . . . ?
O12 C8 C9 N3 17.7(11) . . . . ?
O10 C11 C16 N3 34.4(11) . . . . ?
O24 C4 C12 N1 -13.0(11) . . . . ?
O20 C18 C21 N4 -13.7(14) . . . . ?
O18 C15 C22 N4 -31.7(11) . . . . ?
O13 C8 C9 N3 -162.6(7) . . . . ?
O25 C4 C12 N1 169.4(7) . . . . ?
O22 C14 C19 N1 -15.1(12) . . . . ?
N2 C7 C10 O16 19.3(11) . . . . ?
N2 C7 C10 O17 -161.2(7) . . . . ?
N2 C13 C20 O14 27.6(12) . . . . ?
N2 C13 C20 O15 -158.3(8) . . . . ?
N2 C13 C20 Na8 -99.4(9) . . . . ?
N3 C5 C6 N2 61.5(9) . . . . ?
N4 C17 C23 N1 -61.5(10) . . . . ?
O11 C11 C16 N3 -144.8(8) . . . . ?
O23 C14 C19 N1 166.0(8) . . . . ?
C5 N3 C9 C8 -156.7(7) . . . . ?
C5 N3 C16 C11 73.0(9) . . . . ?
O19 C15 C22 N4 148.5(8) . . . . ?
C6 N2 C7 C10 -157.9(7) . . . . ?
C6 N2 C13 C20 70.5(9) . . . . ?
C7 N2 C6 C5 80.4(8) . . . . ?
C7 N2 C13 C20 -168.3(7) . . . . ?
C9 N3 C5 C6 80.8(8) . . . . ?
C9 N3 C16 C11 -168.3(7) . . . . ?
O21 C18 C21 N4 164.9(10) . . . . ?
C12 N1 C19 C14 162.9(7) . . . . ?
C12 N1 C23 C17 -74.8(9) . . . . ?
C13 N2 C6 C5 -160.3(6) . . . . ?
C13 N2 C7 C10 81.1(9) . . . . ?
C16 N3 C5 C6 -161.1(7) . . . . ?
C16 N3 C9 C8 84.1(8) . . . . ?
C17 N4 C21 C18 156.9(8) . . . . ?
C17 N4 C22 C15 -67.3(9) . . . . ?
C19 N1 C12 C4 -80.9(9) . . . . ?
C19 N1 C23 C17 163.6(7) . . . . ?
C21 N4 C17 C23 -84.2(9) . . . . ?
C21 N4 C22 C15 172.9(7) . . . . ?
C22 N4 C17 C23 155.7(7) . . . . ?
C22 N4 C21 C18 -83.4(10) . . . . ?
C23 N1 C12 C4 158.2(7) . . . . ?
C23 N1 C19 C14 -75.6(9) . . . . ?
Na1 O25 C4 O24 44.8(10) . . . . ?
Na1 O25 C4 C12 -137.8(6) . . . . ?
Na1 O25 C4 Na2 96.2(4) . . . 2_666 ?
Na1 O17 C10 O16 -12.9(13) . . . . ?
Na1 O17 C10 C7 167.7(6) . . . . ?
Na1 O19 C15 O18 42.4(12) 2_666 . . . ?
Na1 O19 C15 C22 -137.9(7) 2_666 . . . ?
Na1 C4 C12 N1 121.3(8) . . . . ?
Na2 O1 C1 Ce1 -91.3(4) 2_666 . . . ?
Na2 O1 C1 Ce2 95.1(4) 2_666 . . . ?
Na2 O1 C1 O2 -80.6(8) 2_666 . . . ?
Na2 O1 C1 O3 97.0(9) 2_666 . . . ?
Na2 O16 C10 O17 -67.1(9) 2_666 . . . ?
Na2 O16 C10 C7 112.4(7) 2_666 . . . ?
Na2 O10 C11 O11 -11.3(15) 2_666 . . . ?
Na2 O10 C11 C16 169.6(5) 2_666 . . . ?
Na2 O24 C4 O25 59.8(8) 2_666 . . . ?
Na2 O24 C4 C12 -117.6(7) 2_666 . . . ?
Na2 O24 C4 Na1 88.4(2) 2_666 . . . ?
Na2 O18 C15 O19 15.9(14) 2_666 . . . ?
Na2 O18 C15 C22 -163.8(6) 2_666 . . . ?
Na2 O25 C4 O24 -51.4(7) 2_666 . . . ?
Na2 O25 C4 O24 -148.8(6) . . . . ?
Na2 O25 C4 C12 126.1(8) 2_666 . . . ?
Na2 O25 C4 C12 28.7(12) . . . . ?
Na2 O25 C4 Na1 -96.2(4) 2_666 . . . ?
Na2 O25 C4 Na1 166.4(10) . . . . ?
Na2 O25 C4 Na2 -97.4(6) . . . 2_666 ?
Na2 C4 C12 N1 -89.1(8) 2_666 . . . ?
Na3 O1 C1 Ce1 85.2(17) . . . . ?
Na3 O1 C1 Ce2 -88.4(17) . . . . ?
Na3 O1 C1 O2 95.9(19) . . . . ?
Na3 O1 C1 O3 -86.5(18) . . . . ?
Na3 O16 C10 O17 39.8(12) . . . . ?
Na3 O16 C10 C7 -140.7(6) . . . . ?
Na3 O24 C4 O25 -26.1(15) . . . . ?
Na3 O24 C4 C12 156.5(7) . . . . ?
Na3 O24 C4 Na1 2.5(9) . . . . ?
Na3 O24 C4 Na2 -85.9(8) . . . 2_666 ?
Na3 O4 C2 Ce1 -99.5(6) . . . . ?
Na3 O4 C2 O5 -96.8(9) . . . . ?
Na3 O4 C2 O6 78.6(11) . . . . ?
Na3 O4 C2 Na5 -150.8(4) . . . 2_675 ?
Na3 O4 C2 Na5 8(2) . . . . ?
Na3 O8 C3 Ce2 104.0(6) . . . . ?
Na3 O8 C3 O9 -84.8(10) . . . . ?
Na3 O8 C3 O7 93.2(9) . . . . ?
Na3 O8 C3 Na6 -93.4(5) . . . . ?
Na4 O12 C8 O13 25.4(13) . . . . ?
Na4 O12 C8 C9 -154.9(6) . . . . ?
Na4 O5 C2 Ce1 132.6(19) . . . . ?
Na4 O5 C2 O4 129.8(16) . . . . ?
Na4 O5 C2 O6 -46(2) . . . . ?
Na4 O5 C2 Na5 -125.1(19) . . . 2_675 ?
Na4 O5 C2 Na5 -29.0(17) . . . . ?
Na4 O2 C1 Ce1 -99.4(4) . . . . ?
Na4 O2 C1 O1 -110.6(8) . . . . ?
Na4 O2 C1 O3 71.9(10) . . . . ?
Na4 O6 C2 O5 -70.7(10) 2_675 . . . ?
Na4 O6 C2 O4 114.1(8) 2_675 . . . ?
Na4 O6 C2 Na5 -90.7(5) 2_675 . . . ?
Na4 O6 C2 Na5 -22.4(6) 2_675 . . 2_675 ?
Na5 O12 C8 O13 -67.0(9) 2_675 . . . ?
Na5 O12 C8 C9 112.7(7) 2_675 . . . ?
Na5 O5 C2 Ce1 161.6(3) . . . . ?
Na5 O5 C2 Ce1 -102.3(4) 2_675 . . . ?
Na5 O5 C2 O4 -105.0(7) 2_675 . . . ?
Na5 O5 C2 O4 158.8(7) . . . . ?
Na5 O5 C2 O6 -16.7(8) . . . . ?
Na5 O5 C2 O6 79.5(9) 2_675 . . . ?
Na5 O5 C2 Na5 96.2(3) 2_675 . . . ?
Na5 O5 C2 Na5 -96.2(3) . . . 2_675 ?
Na5 O14 C20 O15 -12.5(14) 2_675 . . . ?
Na5 O14 C20 C13 161.3(6) 2_675 . . . ?
Na5 O14 C20 Na8 -50.9(7) 2_675 . . . ?
Na5 O6 C2 O5 20.0(9) . . . . ?
Na5 O6 C2 O4 -155.2(7) . . . . ?
Na5 O6 C2 Na5 68.2(4) . . . 2_675 ?
Na6 O9 C3 O8 -12.6(12) . . . . ?
Na6 O9 C3 O7 169.6(7) . . . . ?
Na7 O13 C8 O12 0.4(12) 2_675 . . . ?
Na7 O13 C8 C9 -179.2(5) 2_675 . . . ?
Na7 O6 C2 O5 156.0(6) . . . . ?
Na7 O6 C2 O4 -19.2(15) . . . . ?
Na7 O6 C2 Na5 135.9(9) . . . . ?
Na7 O6 C2 Na5 -155.8(6) . . . 2_675 ?
Na7 O9 C3 O8 91.1(9) . . . . ?
Na7 O9 C3 O7 -86.7(11) . . . . ?
Na7 O9 C3 Na6 103.7(7) . . . . ?
Na8 O15 C20 O14 -55.3(11) . . . . ?
Na8 O15 C20 C13 130.9(7) . . . . ?
Na9 O20 C18 O21 69.4(12) . . . . ?
Na9 O20 C18 C21 -112.1(9) . . . . ?
Na9 O22 C14 O23 4.1(17) . . . . ?
Na9 O22 C14 C19 -174.7(6) . . . . ?
Na9 O7 C3 Ce2 94.1(4) . . . . ?
Na9 O7 C3 O8 105.0(8) . . . . ?
Na9 O7 C3 O9 -77.1(10) . . . . ?
Na9 O7 C3 Na6 -52(2) . . . . ?
Na9 C18 C21 N4 -79.6(11) . . . . ?
Na9 O12W O13W Na9 -162.6(16) 2_765 . . . ?
Na9 O12W O13W O14W -49(7) 2_765 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 357.1 100.1 '10 H2O'
2 0.203 0.794 0.035 12.0 4.9 '0.5 H2O'
3 0.797 0.206 0.965 12.0 4.7 '0.5 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_PLAT973_exp_5314            
;
PROBLEM: Check Calcd Positive Resid. Density on      Ce01       2.37 eA-3  
RESPONSE: The large residual hole is around the heavy metal center of cerium.

This alert, probably due to difficulties in absorption correction.
;
_vrf_PLAT910_exp_5314            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note  
RESPONSE: Reflections shadowed by beam-stop. This number of missing data will 
have had no effect on the structure that was obtained.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_exp_2399
_database_code_depnum_ccdc_archive 'CCDC 2115470'
loop_
_audit_author_name
_audit_author_address
'Zhao-Hui Zhou'
;Xiamen University
China
;
_audit_update_record             
;
2021-10-13 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_audit_creation_date             2021-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C31 H51.5 Ce3 K5 N6 O39, H2 O, 2.25[H2O], 0.5[H2O], 0.75[H2O]'
_chemical_formula_sum            'C31 H60.50 Ce3 K5 N6 O43.50'
_chemical_formula_weight         1829.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.3813(7)
_cell_length_b                   15.2765(6)
_cell_length_c                   23.6607(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.641(4)
_cell_angle_gamma                90
_cell_volume                     6428.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4150
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      27.2940
_cell_measurement_theta_min      3.4210
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.633
_exptl_absorpt_coefficient_mu    2.519
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3622
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36008
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.174
_diffrn_reflns_theta_min         2.945
_diffrn_ambient_temperature      173(1)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -56.00   27.20   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.1058   82.0000   14.0000 104

#__ type_ start__ end____ width___ exp.time_
  2 omega  -18.00    9.20   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.1058   57.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
  3 omega  -89.00  -34.60   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.1058  -57.0000 -150.0000 68

#__ type_ start__ end____ width___ exp.time_
  4 omega   13.00   88.20   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4339   57.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega  -11.00   31.40   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4339   82.0000  106.0000 53

#__ type_ start__ end____ width___ exp.time_
  6 omega   53.00   90.60   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4339 -178.0000   60.0000 47
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0080700000
_diffrn_orient_matrix_UB_12      -0.0279647000
_diffrn_orient_matrix_UB_13      0.0247380000
_diffrn_orient_matrix_UB_21      -0.0191923000
_diffrn_orient_matrix_UB_22      0.0290159000
_diffrn_orient_matrix_UB_23      0.0146449000
_diffrn_orient_matrix_UB_31      -0.0340009000
_diffrn_orient_matrix_UB_32      -0.0230707000
_diffrn_orient_matrix_UB_33      -0.0115794000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11784
_reflns_number_total             14908
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.369
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         14908
_refine_ls_number_restraints     529
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.112
_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)+(0.0199P)²+22.0285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1169
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H7WA,H7WB} of O7W, H1A of O1A, All C(H,H) groups
 At 1.5 times of:
  {H31C,H31D} of O31, {H1WA,H1WB} of O1W, {H6WA,H6WB} of O6W, {H9WA,H9WB} of
  O9W, {H3WA,H3WB} of O3W, H5W of O5W, {H28A,H28B} of O28, {H29A,H29B} of O29
2. Restrained distances
 O5W-H5W
 0.85 with sigma of 0.01
 H7WB-O30_$1
 1.9 with sigma of 0.02
 H7WB-O7W
 0.85 with sigma of 0.02
 O7W-H7WA
 0.85 with sigma of 0.02
 H7WA-O11
 1.9 with sigma of 0.02
 O15-H1WB
 1.9 with sigma of 0.02
 O1A-H1A
 0.85 with sigma of 0.02
 H1A-O27
 1.9 with sigma of 0.02
 K3-H5W
 3.614355 with sigma of 0.02
 O4W-H5W
 1.902699 with sigma of 0.02
 K5-H31C \\sim K5-H31D
 with sigma of 0.02
 Ce3-H29A \\sim Ce3-H29B
 with sigma of 0.02
 K3-H6WA \\sim K3-H6WB
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O22 \\sim O20 \\sim O14 \\sim O1 \\sim O23 \\sim O21 \\sim O2 \\sim O18 \\sim
O3 \\sim O12 \\sim O16 \\sim O4 \\sim O6 \\sim O26 \\sim O10 \\sim O8 \\sim O11
\\sim O24 \\sim O5 \\sim O30 \\sim O15 \\sim O7 \\sim O28 \\sim O13 \\sim O27
\\sim O29 \\sim O17 \\sim O19 \\sim O9 \\sim O25 \\sim O31 \\sim O2W \\sim O1W
\\sim O8W \\sim O6W \\sim O9W \\sim O3W \\sim O5W \\sim O7W \\sim O4W \\sim
O10W \\sim O1A: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.8A
4. Others
 Fixed Sof: K6(0.5) O7W(0.75) H7WA(0.75) H7WB(0.75) O4W(0.25) O10W(0.5) O1A(0.5)
5.a Riding coordinates:
 O1W(H1WA,H1WB), O7W(H7WA,H7WB), O1A(H1A)
5.b Free rotating group:
 O29(H29A,H29B), O31(H31C,H31D), O6W(H6WA,H6WB)
5.c Rotating group:
 O28(H28A,H28B), O9W(H9WA,H9WB), O3W(H3WA,H3WB)
5.d Ternary CH refined with riding coordinates:
 C10(H10A)
5.e Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B), C11(H11A,H11B), C13(H13A,H13B),
 C14(H14A,H14B), C16(H16A,H16B), C19(H19A,H19B), C21(H21A,H21B), C22(H22A,H22B),
  C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B), C28(H28C,H28D), C29(H29C,
 H29D), C30(H30A,H30B), C31(H31A,H31B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce2 Ce 0.25244(2) 0.91418(2) 0.58185(2) 0.01219(9) Uani 1 1 d . . . . .
Ce3 Ce 0.48852(2) 0.74158(2) 0.60766(2) 0.01260(9) Uani 1 1 d D . . . .
Ce1 Ce 0.24285(2) 0.57497(2) 0.57250(2) 0.01238(9) Uani 1 1 d . . . . .
O22 O 0.3868(2) 0.8396(3) 0.63047(19) 0.0166(9) Uani 1 1 d . U . . .
O20 O 0.3797(2) 0.6475(3) 0.62366(18) 0.0177(9) Uani 1 1 d . U . . .
O14 O 0.1470(2) 0.8697(3) 0.62982(18) 0.0166(9) Uani 1 1 d . U . . .
O1 O 0.2295(2) 0.7460(3) 0.56457(18) 0.0175(8) Uani 1 1 d . U . . .
O23 O 0.3088(2) 0.8520(3) 0.68846(18) 0.0187(9) Uani 1 1 d . U . . .
O21 O 0.3022(2) 0.6217(3) 0.68050(19) 0.0190(9) Uani 1 1 d . U . . .
O2 O 0.2720(2) 0.6748(3) 0.49721(19) 0.0199(9) Uani 1 1 d . U . . .
O18 O 0.3465(2) 0.9793(3) 0.53325(19) 0.0179(9) Uani 1 1 d . U . . .
O3 O 0.2721(3) 0.8218(3) 0.4998(2) 0.0230(10) Uani 1 1 d . U . . .
O12 O 0.1276(2) 0.9088(3) 0.50857(19) 0.0219(10) Uani 1 1 d . U . . .
O16 O 0.3265(2) 1.0313(3) 0.64591(19) 0.0193(10) Uani 1 1 d . U . . .
O4 O 0.1391(2) 0.6247(3) 0.61826(19) 0.0198(10) Uani 1 1 d . U . . .
N1 N 0.4767(3) 0.7325(3) 0.7208(2) 0.0118(11) Uani 1 1 d . . . . .
O6 O 0.1230(2) 0.5972(3) 0.49493(19) 0.0206(10) Uani 1 1 d . U . . .
O26 O 0.5303(2) 0.5898(3) 0.60863(19) 0.0198(10) Uani 1 1 d . U . . .
O10 O 0.3377(2) 0.5069(3) 0.5252(2) 0.0218(10) Uani 1 1 d . U . . .
O8 O 0.3032(2) 0.4441(3) 0.6307(2) 0.0223(10) Uani 1 1 d . U . . .
O11 O 0.3894(3) 0.3844(3) 0.5022(2) 0.0300(12) Uani 1 1 d D U . . .
O24 O 0.5632(2) 0.8624(3) 0.6623(2) 0.0237(11) Uani 1 1 d . U . . .
O5 O 0.0244(3) 0.6139(3) 0.6321(2) 0.0276(11) Uani 1 1 d . U . . .
O30 O 0.4243(3) 0.6764(3) 0.50780(19) 0.0272(11) Uani 1 1 d . U . . .
O15 O 0.0397(3) 0.8944(3) 0.6550(2) 0.0296(12) Uani 1 1 d D U . . .
O7 O 0.0887(3) 0.6103(3) 0.3978(2) 0.0289(12) Uani 1 1 d . U . . .
N2 N 0.1747(3) 1.0439(4) 0.6223(2) 0.0156(11) Uani 1 1 d . . . . .
O28 O 0.5925(2) 0.7573(3) 0.5571(2) 0.0227(10) Uani 1 1 d . U . . .
H28A H 0.589839 0.715824 0.532674 0.034 Uiso 1 1 d R U . . .
H28B H 0.585226 0.803464 0.536241 0.034 Uiso 1 1 d R U . . .
N3 N 0.6204(3) 0.6963(4) 0.6847(2) 0.0191(12) Uani 1 1 d . . . . .
N4 N 0.2097(3) 1.0560(4) 0.5076(2) 0.0166(12) Uani 1 1 d . . . . .
O13 O 0.0812(3) 0.9079(4) 0.4118(2) 0.0336(13) Uani 1 1 d . U . . .
O27 O 0.6159(3) 0.4837(3) 0.6180(2) 0.0320(12) Uani 1 1 d D U . . .
O29 O 0.4638(3) 0.8736(4) 0.5409(2) 0.0308(12) Uani 1 1 d G U . . .
H29A H 0.423109 0.902463 0.535527 0.046 Uiso 1 1 d DG U . . .
H29B H 0.473263 0.872517 0.507580 0.046 Uiso 1 1 d DG U . . .
N5 N 0.1958(3) 0.4450(4) 0.4926(2) 0.0175(12) Uani 1 1 d . . . . .
N6 N 0.1518(3) 0.4493(4) 0.6044(2) 0.0184(12) Uani 1 1 d . . . . .
C1 C 0.2581(3) 0.7486(5) 0.5196(3) 0.0177(14) Uani 1 1 d . . . . .
C2 C 0.3728(3) 0.8355(4) 0.6810(3) 0.0143(13) Uani 1 1 d . . . . .
O17 O 0.3430(3) 1.1015(4) 0.7301(2) 0.0392(14) Uani 1 1 d . U . . .
C3 C 0.3654(4) 0.6411(4) 0.6735(3) 0.0162(14) Uani 1 1 d . . . . .
C4 C 0.4369(3) 0.8112(5) 0.7327(3) 0.0167(14) Uani 1 1 d . . . . .
H4A H 0.472028 0.859657 0.741821 0.020 Uiso 1 1 calc R U . . .
H4B H 0.417245 0.800779 0.766523 0.020 Uiso 1 1 calc R U . . .
O19 O 0.3951(3) 1.0808(4) 0.4870(3) 0.0446(15) Uani 1 1 d . U . . .
O9 O 0.3077(3) 0.3487(4) 0.7030(3) 0.0487(16) Uani 1 1 d . U . . .
C5 C 0.0965(4) 0.9192(5) 0.6370(3) 0.0184(14) Uani 1 1 d . . . . .
C6 C 0.3345(4) 0.4299(5) 0.5068(3) 0.0184(14) Uani 1 1 d . . . . .
C7 C 0.1312(3) 0.3956(5) 0.5027(3) 0.0219(15) Uani 1 1 d . . . . .
H7A H 0.123924 0.342906 0.479062 0.026 Uiso 1 1 calc R U . . .
H7B H 0.086048 0.430919 0.490514 0.026 Uiso 1 1 calc R U . . .
C8 C 0.6552(4) 0.6231(5) 0.6603(3) 0.0212(15) Uani 1 1 d . . . . .
H8A H 0.690019 0.592625 0.691764 0.025 Uiso 1 1 calc R U . . .
H8B H 0.683592 0.646227 0.634147 0.025 Uiso 1 1 calc R U . . .
C9 C 0.3030(4) 1.0646(5) 0.6867(3) 0.0203(15) Uani 1 1 d . . . . .
C10 C 0.1428(4) 0.3707(5) 0.5667(3) 0.0217(15) Uani 1 1 d . . . . .
H10A H 0.189057 0.335974 0.578407 0.026 Uiso 1 1 calc R U . . .
C11 C 0.0988(3) 1.0154(4) 0.6227(3) 0.0176(14) Uani 1 1 d . . . . .
H11A H 0.065025 1.026506 0.584653 0.021 Uiso 1 1 calc R U . . .
H11B H 0.081316 1.049299 0.651334 0.021 Uiso 1 1 calc R U . . .
C12 C 0.1235(4) 0.9374(4) 0.4574(3) 0.0202(15) Uani 1 1 d . . . . .
C13 C 0.2751(4) 1.1085(4) 0.5036(3) 0.0190(14) Uani 1 1 d . . . . .
H13A H 0.285965 1.151231 0.534984 0.023 Uiso 1 1 calc R U . . .
H13B H 0.263657 1.140027 0.466828 0.023 Uiso 1 1 calc R U . . .
C14 C 0.4311(4) 0.6557(5) 0.7271(3) 0.0210(15) Uani 1 1 d . . . . .
H14A H 0.411618 0.663368 0.761256 0.025 Uiso 1 1 calc R U . . .
H14B H 0.462930 0.604100 0.733387 0.025 Uiso 1 1 calc R U . . .
C15 C 0.1239(3) 0.5733(5) 0.4433(3) 0.0181(14) Uani 1 1 d . . . . .
C16 C 0.1768(4) 1.0115(5) 0.4515(3) 0.0231(16) Uani 1 1 d . . . . .
H16A H 0.217019 0.988026 0.436253 0.028 Uiso 1 1 calc R U . . .
H16B H 0.149548 1.054060 0.423619 0.028 Uiso 1 1 calc R U . . .
C17 C 0.0812(3) 0.5816(4) 0.6204(3) 0.0150(13) Uani 1 1 d . . . . .
C18 C 0.3446(4) 1.0506(5) 0.5078(3) 0.0222(15) Uani 1 1 d . . . . .
C19 C 0.1723(4) 0.4940(5) 0.4372(3) 0.0228(15) Uani 1 1 d . . . . .
H19A H 0.143941 0.455604 0.406911 0.027 Uiso 1 1 calc R U . . .
H19B H 0.216561 0.513589 0.425522 0.027 Uiso 1 1 calc R U . . .
O25 O 0.6683(3) 0.9227(4) 0.7163(4) 0.077(2) Uani 1 1 d . U . . .
C20 C 0.6319(4) 0.8594(5) 0.6921(4) 0.036(2) Uani 1 1 d . . . . .
C21 C 0.6026(3) 0.6646(5) 0.7395(3) 0.0196(15) Uani 1 1 d . . . . .
H21A H 0.649159 0.657156 0.769401 0.024 Uiso 1 1 calc R U . . .
H21B H 0.578518 0.607740 0.732130 0.024 Uiso 1 1 calc R U . . .
C22 C 0.2574(4) 0.3859(5) 0.4908(3) 0.0219(15) Uani 1 1 d . . . . .
H22A H 0.248726 0.361537 0.451848 0.026 Uiso 1 1 calc R U . . .
H22B H 0.257529 0.337826 0.517649 0.026 Uiso 1 1 calc R U . . .
C23 C 0.1719(4) 1.1274(4) 0.5899(3) 0.0210(15) Uani 1 1 d . . . . .
H23A H 0.220237 1.156587 0.601935 0.025 Uiso 1 1 calc R U . . .
H23B H 0.134308 1.165536 0.599161 0.025 Uiso 1 1 calc R U . . .
C24 C 0.2741(4) 0.4030(5) 0.6665(3) 0.0251(16) Uani 1 1 d . . . . .
C25 C 0.0783(3) 0.4857(5) 0.6039(3) 0.0207(15) Uani 1 1 d . . . . .
H25A H 0.057126 0.452870 0.631049 0.025 Uiso 1 1 calc R U . . .
H25B H 0.045132 0.478538 0.565212 0.025 Uiso 1 1 calc R U . . .
C26 C 0.6717(4) 0.7731(5) 0.6971(3) 0.0240(16) Uani 1 1 d . . . . .
H26A H 0.703612 0.772489 0.670111 0.029 Uiso 1 1 calc R U . . .
H26B H 0.703868 0.767430 0.736263 0.029 Uiso 1 1 calc R U . . .
C27 C 0.5967(4) 0.5590(5) 0.6271(3) 0.0197(14) Uani 1 1 d . . . . .
C28 C 0.1527(4) 1.1111(4) 0.5243(3) 0.0206(15) Uani 1 1 d . . . . .
H28C H 0.104052 1.082539 0.512310 0.025 Uiso 1 1 calc R U . . .
H28D H 0.149179 1.166670 0.503969 0.025 Uiso 1 1 calc R U . . .
C29 C 0.5517(3) 0.7261(5) 0.7622(3) 0.0169(14) Uani 1 1 d . . . . .
H29C H 0.546186 0.704906 0.799563 0.020 Uiso 1 1 calc R U . . .
H29D H 0.574434 0.783707 0.768217 0.020 Uiso 1 1 calc R U . . .
C30 C 0.2192(4) 1.0551(5) 0.6833(3) 0.0229(15) Uani 1 1 d . . . . .
H30A H 0.211540 1.004885 0.706171 0.028 Uiso 1 1 calc R U . . .
H30B H 0.201833 1.106760 0.699832 0.028 Uiso 1 1 calc R U . . .
C31 C 0.1929(4) 0.4256(5) 0.6642(3) 0.0245(16) Uani 1 1 d . . . . .
H31A H 0.168792 0.375862 0.677240 0.029 Uiso 1 1 calc R U . . .
H31B H 0.191622 0.474280 0.690230 0.029 Uiso 1 1 calc R U . . .
K1 K 0.07316(8) 0.75084(10) 0.53283(6) 0.0209(3) Uani 1 1 d . . . . .
K2 K 0.19710(8) 0.73814(10) 0.70796(6) 0.0197(3) Uani 1 1 d . . . . .
K3 K 0.00459(8) 0.61769(11) 0.74189(7) 0.0286(4) Uani 1 1 d D . . . .
K4 K 0.500000 0.500000 0.500000 0.0583(9) Uani 1 2 d S . P A .
K5 K 0.57439(10) 0.34376(14) 0.69070(9) 0.0447(5) Uani 1 1 d D . . . .
K6 K 0.0023(3) 0.7540(3) 0.4132(2) 0.0667(13) Uani 0.5 1 d . . P . .
O31 O 0.4592(3) 0.4541(4) 0.6579(3) 0.0485(15) Uani 1 1 d G U . . .
H31C H 0.414542 0.434488 0.646846 0.073 Uiso 1 1 d DG U . . .
H31D H 0.461070 0.494661 0.633776 0.073 Uiso 1 1 d DG U . . .
O2W O 0.0447(3) 0.7909(4) 0.7532(3) 0.0419(14) Uani 1 1 d . U . . .
O1W O -0.0579(3) 1.0075(4) 0.6914(2) 0.0330(13) Uani 1 1 d . U . . .
H1WA H -0.071530 1.032196 0.658198 0.049 Uiso 1 1 d R U . . .
H1WB H -0.028410 0.966886 0.686558 0.049 Uiso 1 1 d DR U . . .
O8W O 0.6286(3) 0.1922(4) 0.7533(3) 0.0484(16) Uani 1 1 d . U . . .
O6W O -0.0698(4) 0.4703(4) 0.7092(3) 0.0548(18) Uani 1 1 d G U . . .
H6WA H -0.063477 0.436700 0.682179 0.082 Uiso 1 1 d DG U . . .
H6WB H -0.114583 0.460128 0.711151 0.082 Uiso 1 1 d DG U . . .
O9W O 0.6714(3) 0.4088(5) 0.7914(3) 0.0544(17) Uani 1 1 d . U . . .
H9WA H 0.653648 0.457413 0.802080 0.082 Uiso 1 1 d R U . . .
H9WB H 0.713801 0.424853 0.784162 0.082 Uiso 1 1 d R U . . .
O3W O -0.0470(3) 0.7645(4) 0.5925(2) 0.0295(12) Uani 1 1 d . U . . .
H3WA H -0.039729 0.809521 0.614476 0.044 Uiso 1 1 d R U . . .
H3WB H -0.044174 0.721601 0.616001 0.044 Uiso 1 1 d R U . . .
O5W O 0.0163(3) 0.5267(4) 0.8444(3) 0.0525(17) Uani 1 1 d D U . . .
H5W H 0.003(3) 0.505(3) 0.8743(13) 0.079 Uiso 1 1 d D U . . .
O7W O 0.5049(5) 0.2885(7) 0.5856(3) 0.075(3) Uani 0.75 1 d D U P A .
H7WA H 0.460725 0.328015 0.569284 0.090 Uiso 0.75 1 d DR U P . .
H7WB H 0.534485 0.288005 0.557885 0.090 Uiso 0.75 1 d DR U P . .
O4W O 0.0440(13) 0.6143(16) 0.8580(10) 0.047(4) Uani 0.25 1 d D U P . .
O10W O 0.7258(7) 0.3682(10) 0.6659(5) 0.049(3) Uani 0.5 1 d . U P A 1
H10B H 0.095(5) 0.337(6) 0.568(4) 0.06(3) Uiso 1 1 d . . . . .
O1A O 0.7170(8) 0.3417(9) 0.6302(7) 0.065(4) Uani 0.5 1 d D U P A 2
H1A H 0.688278 0.387737 0.633435 0.078 Uiso 1 1 d DR U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce2 O22 2.699(4) . ?
Ce2 O14 2.572(4) . ?
Ce2 O1 2.619(5) . ?
Ce2 O23 2.649(4) . ?
Ce2 O18 2.512(4) . ?
Ce2 O3 2.499(5) . ?
Ce2 O12 2.504(4) . ?
Ce2 O16 2.511(4) . ?
Ce2 N2 2.753(5) . ?
Ce2 N4 2.775(5) . ?
Ce2 C1 2.943(7) . ?
Ce2 C2 3.036(6) . ?
Ce3 O22 2.557(4) . ?
Ce3 O20 2.568(4) . ?
Ce3 N1 2.744(5) . ?
Ce3 O26 2.441(5) . ?
Ce3 O24 2.463(5) . ?
Ce3 O30 2.561(5) . ?
Ce3 O28 2.509(4) . ?
Ce3 N3 2.728(5) . ?
Ce3 O29 2.530(5) . ?
Ce3 K4 4.5194(4) . ?
Ce1 O20 2.735(4) . ?
Ce1 O1 2.627(5) . ?
Ce1 O21 2.612(4) . ?
Ce1 O2 2.503(5) . ?
Ce1 O4 2.535(4) . ?
Ce1 O6 2.509(4) . ?
Ce1 O10 2.522(4) . ?
Ce1 O8 2.521(5) . ?
Ce1 N5 2.726(5) . ?
Ce1 N6 2.774(5) . ?
Ce1 C1 2.976(7) . ?
Ce1 C3 3.015(6) . ?
O22 C2 1.286(7) . ?
O20 C3 1.275(7) . ?
O14 C5 1.242(8) . ?
O14 K1 2.972(5) . ?
O14 K2 2.729(5) . ?
O1 C1 1.301(7) . ?
O1 K1 2.782(4) . ?
O23 C2 1.258(7) . ?
O23 K2 2.817(5) . ?
O21 C3 1.250(7) . ?
O21 K2 2.820(5) . ?
O2 C1 1.298(8) . ?
O18 C18 1.240(8) . ?
O3 C1 1.265(8) . ?
O12 C12 1.271(8) . ?
O12 K1 2.729(5) . ?
O16 C9 1.261(8) . ?
O4 C17 1.264(7) . ?
O4 K1 2.834(5) . ?
O4 K2 2.738(5) . ?
N1 C4 1.470(8) . ?
N1 C14 1.471(8) . ?
N1 C29 1.479(7) . ?
O6 C15 1.279(7) . ?
O6 K1 2.750(5) . ?
O26 C27 1.276(7) . ?
O26 K4 2.842(4) . ?
O10 C6 1.250(8) . ?
O10 K4 3.189(4) . ?
O8 C24 1.275(8) . ?
O11 C6 1.252(8) . ?
O11 K4 2.703(5) . ?
O24 C20 1.282(8) . ?
O5 C17 1.249(7) . ?
O5 K1 3.429(5) . ?
O5 K3 2.714(5) . ?
O30 K4 3.060(5) . ?
O15 C5 1.281(8) . ?
O7 C15 1.243(8) . ?
O7 K6 2.787(7) . ?
N2 C11 1.465(8) . ?
N2 C23 1.482(8) . ?
N2 C30 1.477(8) . ?
O28 H28A 0.8510 . ?
O28 H28B 0.8517 . ?
N3 C8 1.475(8) . ?
N3 C21 1.497(8) . ?
N3 C26 1.487(8) . ?
N4 C13 1.469(8) . ?
N4 C16 1.477(8) . ?
N4 C28 1.474(8) . ?
O13 C12 1.243(8) . ?
O13 K6 2.767(7) . ?
O27 C27 1.238(8) . ?
O27 K4 3.064(5) . ?
O27 K5 2.963(6) . ?
O29 H29A 0.8496 . ?
O29 H29B 0.8501 . ?
N5 C7 1.477(8) . ?
N5 C19 1.477(8) . ?
N5 C22 1.458(8) . ?
N6 C10 1.481(9) . ?
N6 C25 1.458(8) . ?
N6 C31 1.470(8) . ?
C1 K1 3.491(6) . ?
C2 C4 1.516(8) . ?
O17 C9 1.237(8) . ?
O17 K2 2.755(5) 2_556 ?
O17 K3 2.723(5) 2_556 ?
C3 C14 1.530(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
O19 C18 1.245(8) . ?
O9 C24 1.242(8) . ?
O9 K2 2.719(6) 2_546 ?
C5 C11 1.511(9) . ?
C5 K1 3.512(7) . ?
C5 K2 3.510(7) . ?
C6 C22 1.527(9) . ?
C6 K4 3.267(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C10 1.522(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C27 1.519(9) . ?
C9 C30 1.528(9) . ?
C10 H10A 0.9800 . ?
C10 K6 3.407(8) 3_566 ?
C10 H10B 1.02(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C16 1.527(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C18 1.535(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C19 1.532(9) . ?
C15 K6 3.510(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C25 1.513(9) . ?
C17 K1 3.293(6) . ?
C17 K2 3.510(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
O25 C20 1.232(9) . ?
C20 C26 1.497(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C29 1.517(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C28 1.524(9) . ?
C24 C31 1.519(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 K4 3.211(7) . ?
C28 H28C 0.9700 . ?
C28 H28D 0.9700 . ?
C29 H29C 0.9700 . ?
C29 H29D 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
K1 K6 2.800(5) . ?
K1 O3W 2.913(5) . ?
K2 K3 4.241(2) . ?
K2 O2W 3.341(6) . ?
K3 K5 4.213(3) 2_556 ?
K3 O2W 2.741(6) . ?
K3 O8W 2.729(6) 2_556 ?
K3 O6W 2.647(6) . ?
K3 O5W 2.757(6) . ?
K3 O4W 2.66(2) . ?
K5 O31 2.664(6) . ?
K5 O2W 2.945(6) 2_546 ?
K5 O8W 2.793(6) . ?
K5 O9W 2.774(6) . ?
K5 O7W 2.630(9) . ?
K5 O10W 3.009(14) . ?
K5 O1A 3.289(14) . ?
K5 H1A 2.8465 . ?
K6 H10B 2.40(9) 3_566 ?
O31 H31C 0.8503 . ?
O31 H31D 0.8496 . ?
O1W H1WA 0.8492 . ?
O1W H1WB 0.8501 . ?
O6W H6WA 0.8498 . ?
O6W H6WB 0.8501 . ?
O9W H9WA 0.8740 . ?
O9W H9WB 0.8739 . ?
O3W H3WA 0.8523 . ?
O3W H3WB 0.8526 . ?
O5W H5W 0.864(10) . ?
O5W O4W 1.44(2) . ?
O7W H7WA 1.0074 . ?
O7W H7WB 0.9514 . ?
O10W H1A 0.9410 . ?
O1A H1A 0.8944 . ?

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
O22 Ce2 N2 130.92(14) . . ?
O22 Ce2 N4 132.97(14) . . ?
O22 Ce2 C1 72.93(15) . . ?
O22 Ce2 C2 25.04(14) . . ?
O14 Ce2 O22 114.25(13) . . ?
O14 Ce2 O1 72.56(13) . . ?
O14 Ce2 O23 69.03(13) . . ?
O14 Ce2 N2 61.42(15) . . ?
O14 Ce2 N4 111.17(15) . . ?
O14 Ce2 C1 96.88(16) . . ?
O14 Ce2 C2 92.15(15) . . ?
O1 Ce2 O22 75.31(13) . . ?
O1 Ce2 O23 78.80(14) . . ?
O1 Ce2 N2 133.12(14) . . ?
O1 Ce2 N4 131.16(14) . . ?
O1 Ce2 C1 26.25(15) . . ?
O1 Ce2 C2 77.82(15) . . ?
O23 Ce2 O22 49.25(13) . . ?
O23 Ce2 N2 92.26(14) . . ?
O23 Ce2 N4 149.66(15) . . ?
O23 Ce2 C1 96.54(16) . . ?
O23 Ce2 C2 24.37(14) . . ?
O18 Ce2 O22 72.58(13) . . ?
O18 Ce2 O14 171.60(14) . . ?
O18 Ce2 O1 114.81(13) . . ?
O18 Ce2 O23 115.41(14) . . ?
O18 Ce2 N2 110.59(15) . . ?
O18 Ce2 N4 61.21(15) . . ?
O18 Ce2 C1 89.77(16) . . ?
O18 Ce2 C2 93.39(15) . . ?
O3 Ce2 O22 78.25(14) . . ?
O3 Ce2 O14 117.84(15) . . ?
O3 Ce2 O1 51.26(14) . . ?
O3 Ce2 O23 116.03(14) . . ?
O3 Ce2 O18 67.44(15) . . ?
O3 Ce2 O12 74.40(15) . . ?
O3 Ce2 O16 135.07(15) . . ?
O3 Ce2 N2 150.05(15) . . ?
O3 Ce2 N4 91.26(16) . . ?
O3 Ce2 C1 25.23(15) . . ?
O3 Ce2 C2 98.99(16) . . ?
O12 Ce2 O22 149.47(15) . . ?
O12 Ce2 O14 68.65(14) . . ?
O12 Ce2 O1 77.09(14) . . ?
O12 Ce2 O23 135.83(14) . . ?
O12 Ce2 O18 108.22(14) . . ?
O12 Ce2 O16 134.70(15) . . ?
O12 Ce2 N2 78.40(15) . . ?
O12 Ce2 N4 61.54(15) . . ?
O12 Ce2 C1 76.54(16) . . ?
O12 Ce2 C2 152.05(16) . . ?
O16 Ce2 O22 75.24(14) . . ?
O16 Ce2 O14 106.00(14) . . ?
O16 Ce2 O1 146.54(14) . . ?
O16 Ce2 O23 70.04(15) . . ?
O16 Ce2 O18 70.31(14) . . ?
O16 Ce2 N2 61.77(14) . . ?
O16 Ce2 N4 81.37(15) . . ?
O16 Ce2 C1 146.33(15) . . ?
O16 Ce2 C2 68.77(16) . . ?
N2 Ce2 N4 64.50(16) . . ?
N2 Ce2 C1 151.67(16) . . ?
N2 Ce2 C2 110.94(16) . . ?
N4 Ce2 C1 113.20(17) . . ?
N4 Ce2 C2 146.41(16) . . ?
C1 Ce2 C2 86.30(17) . . ?
O22 Ce3 O20 70.00(14) . . ?
O22 Ce3 N1 65.22(14) . . ?
O22 Ce3 O30 103.39(14) . . ?
O22 Ce3 N3 125.55(15) . . ?
O22 Ce3 K4 137.56(10) . . ?
O20 Ce3 N1 64.60(14) . . ?
O20 Ce3 N3 110.71(15) . . ?
O20 Ce3 K4 77.02(10) . . ?
N1 Ce3 K4 122.37(11) . . ?
O26 Ce3 O22 143.09(14) . . ?
O26 Ce3 O20 73.89(14) . . ?
O26 Ce3 N1 92.61(15) . . ?
O26 Ce3 O24 125.05(15) . . ?
O26 Ce3 O30 73.14(15) . . ?
O26 Ce3 O28 79.60(15) . . ?
O26 Ce3 N3 61.84(16) . . ?
O26 Ce3 O29 140.29(16) . . ?
O26 Ce3 K4 33.92(10) . . ?
O24 Ce3 O22 77.91(14) . . ?
O24 Ce3 O20 133.91(15) . . ?
O24 Ce3 N1 72.34(15) . . ?
O24 Ce3 O30 147.31(16) . . ?
O24 Ce3 O28 77.75(16) . . ?
O24 Ce3 N3 63.65(16) . . ?
O24 Ce3 O29 73.68(17) . . ?
O24 Ce3 K4 143.96(11) . . ?
O30 Ce3 O20 73.98(14) . . ?
O30 Ce3 N1 138.51(15) . . ?
O30 Ce3 N3 129.93(16) . . ?
O30 Ce3 K4 40.42(11) . . ?
O28 Ce3 O22 136.89(15) . . ?
O28 Ce3 O20 147.10(15) . . ?
O28 Ce3 N1 136.70(14) . . ?
O28 Ce3 O30 79.99(15) . . ?
O28 Ce3 N3 71.77(15) . . ?
O28 Ce3 O29 70.41(15) . . ?
O28 Ce3 K4 70.12(11) . . ?
N3 Ce3 N1 67.18(15) . . ?
N3 Ce3 K4 90.51(12) . . ?
O29 Ce3 O22 68.86(14) . . ?
O29 Ce3 O20 120.93(15) . . ?
O29 Ce3 N1 127.08(16) . . ?
O29 Ce3 O30 76.46(18) . . ?
O29 Ce3 N3 127.45(17) . . ?
O29 Ce3 K4 109.00(13) . . ?
O20 Ce1 N6 135.29(14) . . ?
O20 Ce1 C1 69.60(15) . . ?
O20 Ce1 C3 25.02(15) . . ?
O1 Ce1 O20 71.77(13) . . ?
O1 Ce1 N5 131.86(15) . . ?
O1 Ce1 N6 131.00(14) . . ?
O1 Ce1 C1 25.91(15) . . ?
O1 Ce1 C3 76.16(15) . . ?
O21 Ce1 O20 49.16(13) . . ?
O21 Ce1 O1 78.82(14) . . ?
O21 Ce1 N5 149.11(15) . . ?
O21 Ce1 N6 93.14(15) . . ?
O21 Ce1 C1 96.18(16) . . ?
O21 Ce1 C3 24.34(15) . . ?
O2 Ce1 O20 74.33(14) . . ?
O2 Ce1 O1 51.42(13) . . ?
O2 Ce1 O21 114.72(14) . . ?
O2 Ce1 O4 116.15(15) . . ?
O2 Ce1 O6 72.73(15) . . ?
O2 Ce1 O10 68.84(15) . . ?
O2 Ce1 O8 136.74(14) . . ?
O2 Ce1 N5 92.16(15) . . ?
O2 Ce1 N6 150.15(15) . . ?
O2 Ce1 C1 25.59(15) . . ?
O2 Ce1 C3 96.24(16) . . ?
O4 Ce1 O20 113.33(14) . . ?
O4 Ce1 O1 70.46(14) . . ?
O4 Ce1 O21 70.94(13) . . ?
O4 Ce1 N5 111.90(15) . . ?
O4 Ce1 N6 61.36(15) . . ?
O4 Ce1 C1 94.21(16) . . ?
O4 Ce1 C3 93.04(16) . . ?
O6 Ce1 O20 143.91(15) . . ?
O6 Ce1 O1 76.35(14) . . ?
O6 Ce1 O21 138.68(14) . . ?
O6 Ce1 O4 69.86(14) . . ?
O6 Ce1 O10 107.98(15) . . ?
O6 Ce1 O8 133.73(15) . . ?
O6 Ce1 N5 61.68(15) . . ?
O6 Ce1 N6 79.29(15) . . ?
O6 Ce1 C1 74.33(16) . . ?
O6 Ce1 C3 151.25(16) . . ?
O10 Ce1 O20 72.69(14) . . ?
O10 Ce1 O1 116.18(14) . . ?
O10 Ce1 O21 112.50(14) . . ?
O10 Ce1 O4 172.70(15) . . ?
O10 Ce1 N5 61.68(15) . . ?
O10 Ce1 N6 111.55(16) . . ?
O10 Ce1 C1 91.82(16) . . ?
O10 Ce1 C3 91.63(16) . . ?
O8 Ce1 O20 81.43(14) . . ?
O8 Ce1 O1 148.02(14) . . ?
O8 Ce1 O21 70.41(15) . . ?
O8 Ce1 O4 106.19(15) . . ?
O8 Ce1 O10 69.97(15) . . ?
O8 Ce1 N5 79.64(16) . . ?
O8 Ce1 N6 60.98(14) . . ?
O8 Ce1 C1 149.50(15) . . ?
O8 Ce1 C3 72.23(16) . . ?
N5 Ce1 O20 134.19(14) . . ?
N5 Ce1 N6 64.97(16) . . ?
N5 Ce1 C1 113.85(17) . . ?
N5 Ce1 C3 146.74(16) . . ?
N6 Ce1 C1 149.15(16) . . ?
N6 Ce1 C3 113.44(17) . . ?
C1 Ce1 C3 84.50(17) . . ?
Ce3 O22 Ce2 142.77(18) . . ?
C2 O22 Ce2 92.3(3) . . ?
C2 O22 Ce3 119.8(4) . . ?
Ce3 O20 Ce1 145.61(18) . . ?
C3 O20 Ce3 121.9(4) . . ?
C3 O20 Ce1 89.9(4) . . ?
Ce2 O14 K1 93.94(13) . . ?
Ce2 O14 K2 109.32(15) . . ?
C5 O14 Ce2 124.9(4) . . ?
C5 O14 K1 105.4(4) . . ?
C5 O14 K2 119.5(4) . . ?
K2 O14 K1 94.76(14) . . ?
Ce2 O1 Ce1 163.00(18) . . ?
Ce2 O1 K1 97.51(14) . . ?
Ce1 O1 K1 96.73(14) . . ?
C1 O1 Ce2 90.9(4) . . ?
C1 O1 Ce1 92.2(4) . . ?
C1 O1 K1 112.4(4) . . ?
Ce2 O23 K2 104.56(14) . . ?
C2 O23 Ce2 95.3(4) . . ?
C2 O23 K2 130.2(4) . . ?
Ce1 O21 K2 104.88(15) . . ?
C3 O21 Ce1 96.2(4) . . ?
C3 O21 K2 126.5(4) . . ?
C1 O2 Ce1 98.0(4) . . ?
C18 O18 Ce2 129.1(4) . . ?
C1 O3 Ce2 97.4(4) . . ?
Ce2 O12 K1 101.76(16) . . ?
C12 O12 Ce2 118.1(4) . . ?
C12 O12 K1 124.6(4) . . ?
C9 O16 Ce2 120.7(4) . . ?
Ce1 O4 K1 97.57(14) . . ?
Ce1 O4 K2 109.47(15) . . ?
C17 O4 Ce1 126.3(4) . . ?
C17 O4 K1 99.8(4) . . ?
C17 O4 K2 117.8(4) . . ?
K2 O4 K1 97.76(15) . . ?
C4 N1 Ce3 108.2(3) . . ?
C4 N1 C14 108.0(5) . . ?
C4 N1 C29 110.7(5) . . ?
C14 N1 Ce3 109.1(4) . . ?
C14 N1 C29 109.8(5) . . ?
C29 N1 Ce3 111.0(3) . . ?
Ce1 O6 K1 100.39(15) . . ?
C15 O6 Ce1 116.0(4) . . ?
C15 O6 K1 129.9(4) . . ?
Ce3 O26 K4 117.43(16) . . ?
C27 O26 Ce3 128.7(4) . . ?
C27 O26 K4 94.8(4) . . ?
Ce1 O10 K4 151.73(18) . . ?
C6 O10 Ce1 124.5(4) . . ?
C6 O10 K4 82.4(4) . . ?
C24 O8 Ce1 123.6(4) . . ?
C6 O11 K4 105.4(4) . . ?
C20 O24 Ce3 127.1(5) . . ?
C17 O5 K1 73.2(4) . . ?
C17 O5 K3 122.9(4) . . ?
K3 O5 K1 139.86(19) . . ?
Ce3 O30 K4 106.72(16) . . ?
C15 O7 K6 115.7(5) . . ?
C11 N2 Ce2 111.5(4) . . ?
C11 N2 C23 110.5(5) . . ?
C11 N2 C30 108.8(5) . . ?
C23 N2 Ce2 113.2(4) . . ?
C30 N2 Ce2 102.4(4) . . ?
C30 N2 C23 110.1(5) . . ?
Ce3 O28 H28A 109.4 . . ?
Ce3 O28 H28B 109.2 . . ?
H28A O28 H28B 104.4 . . ?
C8 N3 Ce3 109.3(4) . . ?
C8 N3 C21 107.8(5) . . ?
C8 N3 C26 111.0(5) . . ?
C21 N3 Ce3 108.0(3) . . ?
C26 N3 Ce3 110.1(4) . . ?
C26 N3 C21 110.5(5) . . ?
C13 N4 Ce2 111.2(4) . . ?
C13 N4 C16 110.5(5) . . ?
C13 N4 C28 110.7(5) . . ?
C16 N4 Ce2 101.3(4) . . ?
C28 N4 Ce2 112.5(4) . . ?
C28 N4 C16 110.3(5) . . ?
C12 O13 K6 120.8(5) . . ?
C27 O27 K4 85.4(4) . . ?
C27 O27 K5 116.2(4) . . ?
K5 O27 K4 111.45(16) . . ?
Ce3 O29 H29A 121.3 . . ?
Ce3 O29 H29B 121.2 . . ?
H29A O29 H29B 104.4 . . ?
C7 N5 Ce1 112.8(4) . . ?
C7 N5 C19 109.6(5) . . ?
C19 N5 Ce1 102.5(4) . . ?
C22 N5 Ce1 111.0(4) . . ?
C22 N5 C7 110.5(5) . . ?
C22 N5 C19 110.0(5) . . ?
C10 N6 Ce1 112.4(4) . . ?
C25 N6 Ce1 110.8(4) . . ?
C25 N6 C10 110.1(5) . . ?
C25 N6 C31 110.6(5) . . ?
C31 N6 Ce1 103.5(4) . . ?
C31 N6 C10 109.4(5) . . ?
Ce2 C1 Ce1 122.4(2) . . ?
Ce2 C1 K1 77.78(15) . . ?
Ce1 C1 K1 76.93(14) . . ?
O1 C1 Ce2 62.8(3) . . ?
O1 C1 Ce1 61.9(3) . . ?
O1 C1 K1 47.4(3) . . ?
O2 C1 Ce2 170.5(4) . . ?
O2 C1 Ce1 56.4(3) . . ?
O2 C1 O1 118.0(6) . . ?
O2 C1 K1 110.0(4) . . ?
O3 C1 Ce2 57.4(3) . . ?
O3 C1 Ce1 173.7(5) . . ?
O3 C1 O1 119.5(6) . . ?
O3 C1 O2 122.5(6) . . ?
O3 C1 K1 108.6(4) . . ?
O22 C2 Ce2 62.7(3) . . ?
O22 C2 C4 117.7(5) . . ?
O23 C2 Ce2 60.3(3) . . ?
O23 C2 O22 122.4(5) . . ?
O23 C2 C4 119.9(5) . . ?
C4 C2 Ce2 170.8(5) . . ?
C9 O17 K2 127.1(4) . 2_556 ?
C9 O17 K3 127.0(4) . 2_556 ?
K3 O17 K2 101.47(17) 2_556 2_556 ?
O20 C3 Ce1 65.1(3) . . ?
O20 C3 C14 116.9(6) . . ?
O21 C3 Ce1 59.5(3) . . ?
O21 C3 O20 123.7(6) . . ?
O21 C3 C14 119.4(6) . . ?
C14 C3 Ce1 168.8(4) . . ?
N1 C4 C2 111.6(5) . . ?
N1 C4 H4A 109.3 . . ?
N1 C4 H4B 109.3 . . ?
C2 C4 H4A 109.3 . . ?
C2 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C24 O9 K2 147.7(5) . 2_546 ?
O14 C5 O15 124.4(6) . . ?
O14 C5 C11 119.8(6) . . ?
O14 C5 K1 54.7(3) . . ?
O14 C5 K2 42.6(3) . . ?
O15 C5 C11 115.7(6) . . ?
O15 C5 K1 93.0(4) . . ?
O15 C5 K2 89.0(4) . . ?
C11 C5 K1 124.1(4) . . ?
C11 C5 K2 146.3(4) . . ?
K2 C5 K1 73.43(14) . . ?
O10 C6 O11 125.8(6) . . ?
O10 C6 C22 117.3(6) . . ?
O10 C6 K4 75.3(4) . . ?
O11 C6 C22 116.9(6) . . ?
O11 C6 K4 52.9(3) . . ?
C22 C6 K4 161.8(4) . . ?
N5 C7 H7A 109.3 . . ?
N5 C7 H7B 109.3 . . ?
N5 C7 C10 111.8(5) . . ?
H7A C7 H7B 107.9 . . ?
C10 C7 H7A 109.3 . . ?
C10 C7 H7B 109.3 . . ?
N3 C8 H8A 109.3 . . ?
N3 C8 H8B 109.3 . . ?
N3 C8 C27 111.7(5) . . ?
H8A C8 H8B 107.9 . . ?
C27 C8 H8A 109.3 . . ?
C27 C8 H8B 109.3 . . ?
O16 C9 C30 117.2(6) . . ?
O17 C9 O16 124.9(6) . . ?
O17 C9 C30 117.8(6) . . ?
N6 C10 C7 111.3(6) . . ?
N6 C10 H10A 108.1 . . ?
N6 C10 K6 109.9(4) . 3_566 ?
N6 C10 H10B 111(5) . . ?
C7 C10 H10A 108.1 . . ?
C7 C10 K6 111.1(4) . 3_566 ?
C7 C10 H10B 104(5) . . ?
H10A C10 H10B 114.3 . . ?
K6 C10 H10A 108.1 3_566 . ?
K6 C10 H10B 8(5) 3_566 . ?
N2 C11 C5 111.8(5) . . ?
N2 C11 H11A 109.3 . . ?
N2 C11 H11B 109.3 . . ?
C5 C11 H11A 109.3 . . ?
C5 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
O12 C12 C16 117.2(6) . . ?
O13 C12 O12 125.1(6) . . ?
O13 C12 C16 117.7(6) . . ?
N4 C13 H13A 109.4 . . ?
N4 C13 H13B 109.4 . . ?
N4 C13 C18 111.2(5) . . ?
H13A C13 H13B 108.0 . . ?
C18 C13 H13A 109.4 . . ?
C18 C13 H13B 109.4 . . ?
N1 C14 C3 112.4(5) . . ?
N1 C14 H14A 109.1 . . ?
N1 C14 H14B 109.1 . . ?
C3 C14 H14A 109.1 . . ?
C3 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
O6 C15 C19 117.7(6) . . ?
O6 C15 K6 78.9(4) . . ?
O7 C15 O6 124.6(7) . . ?
O7 C15 C19 117.7(6) . . ?
O7 C15 K6 45.7(4) . . ?
C19 C15 K6 163.4(4) . . ?
N4 C16 C12 112.7(5) . . ?
N4 C16 H16A 109.1 . . ?
N4 C16 H16B 109.1 . . ?
C12 C16 H16A 109.1 . . ?
C12 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
O4 C17 C25 118.1(5) . . ?
O4 C17 K1 58.0(3) . . ?
O4 C17 K2 43.6(3) . . ?
O5 C17 O4 124.2(6) . . ?
O5 C17 C25 117.6(6) . . ?
O5 C17 K1 85.5(4) . . ?
O5 C17 K2 90.9(4) . . ?
C25 C17 K1 127.3(4) . . ?
C25 C17 K2 142.0(4) . . ?
K1 C17 K2 76.14(14) . . ?
O18 C18 O19 125.7(7) . . ?
O18 C18 C13 117.3(6) . . ?
O19 C18 C13 116.9(6) . . ?
N5 C19 C15 111.3(5) . . ?
N5 C19 H19A 109.4 . . ?
N5 C19 H19B 109.4 . . ?
C15 C19 H19A 109.4 . . ?
C15 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
O24 C20 C26 117.9(6) . . ?
O25 C20 O24 124.8(7) . . ?
O25 C20 C26 117.3(7) . . ?
N3 C21 H21A 108.9 . . ?
N3 C21 H21B 108.9 . . ?
N3 C21 C29 113.4(5) . . ?
H21A C21 H21B 107.7 . . ?
C29 C21 H21A 108.9 . . ?
C29 C21 H21B 108.9 . . ?
N5 C22 C6 113.6(6) . . ?
N5 C22 H22A 108.8 . . ?
N5 C22 H22B 108.9 . . ?
C6 C22 H22A 108.9 . . ?
C6 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
N2 C23 C28 110.8(5) . . ?
H23A C23 H23B 108.1 . . ?
C28 C23 H23A 109.5 . . ?
C28 C23 H23B 109.5 . . ?
O8 C24 C31 115.9(6) . . ?
O9 C24 O8 124.9(6) . . ?
O9 C24 C31 119.2(6) . . ?
N6 C25 C17 113.2(5) . . ?
N6 C25 H25A 108.9 . . ?
N6 C25 H25B 108.9 . . ?
C17 C25 H25A 108.9 . . ?
C17 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
N3 C26 C20 114.1(5) . . ?
N3 C26 H26A 108.7 . . ?
N3 C26 H26B 108.7 . . ?
C20 C26 H26A 108.7 . . ?
C20 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
O26 C27 C8 115.4(6) . . ?
O26 C27 K4 61.9(3) . . ?
O27 C27 O26 125.0(7) . . ?
O27 C27 C8 119.5(6) . . ?
O27 C27 K4 72.0(4) . . ?
C8 C27 K4 144.8(4) . . ?
N4 C28 C23 111.7(5) . . ?
N4 C28 H28C 109.3 . . ?
N4 C28 H28D 109.3 . . ?
C23 C28 H28C 109.3 . . ?
C23 C28 H28D 109.3 . . ?
H28C C28 H28D 107.9 . . ?
N1 C29 C21 111.2(5) . . ?
N1 C29 H29C 109.4 . . ?
N1 C29 H29D 109.4 . . ?
C21 C29 H29C 109.4 . . ?
C21 C29 H29D 109.4 . . ?
H29C C29 H29D 108.0 . . ?
N2 C30 C9 111.4(5) . . ?
N2 C30 H30A 109.4 . . ?
N2 C30 H30B 109.4 . . ?
C9 C30 H30A 109.4 . . ?
C9 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
N6 C31 C24 110.7(5) . . ?
N6 C31 H31A 109.5 . . ?
N6 C31 H31B 109.5 . . ?
C24 C31 H31A 109.5 . . ?
C24 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
O14 K1 Ce1 92.96(9) . . ?
O14 K1 O5 89.51(12) . . ?
O14 K1 C1 79.07(14) . . ?
O14 K1 C5 19.93(12) . . ?
O14 K1 C17 93.16(14) . . ?
O1 K1 Ce1 40.18(10) . . ?
O1 K1 O14 64.44(12) . . ?
O1 K1 O4 64.07(13) . . ?
O1 K1 O5 103.30(13) . . ?
O1 K1 C1 20.16(13) . . ?
O1 K1 C5 83.99(14) . . ?
O1 K1 C17 85.99(14) . . ?
O1 K1 K6 117.27(14) . . ?
O1 K1 O3W 136.80(14) . . ?
O12 K1 Ce1 109.52(10) . . ?
O12 K1 O14 60.11(13) . . ?
O12 K1 O1 70.83(14) . . ?
O12 K1 O4 129.64(14) . . ?
O12 K1 O6 121.07(15) . . ?
O12 K1 O5 148.96(14) . . ?
O12 K1 C1 64.71(15) . . ?
O12 K1 C5 60.89(15) . . ?
O12 K1 C17 150.03(15) . . ?
O12 K1 K6 82.75(14) . . ?
O12 K1 O3W 113.68(15) . . ?
O4 K1 Ce1 38.43(9) . . ?
O4 K1 O14 80.51(13) . . ?
O4 K1 O5 40.15(12) . . ?
O4 K1 C1 78.85(14) . . ?
O4 K1 C5 92.48(15) . . ?
O4 K1 C17 22.22(13) . . ?
O4 K1 O3W 86.74(14) . . ?
O6 K1 Ce1 37.61(9) . . ?
O6 K1 O14 130.41(13) . . ?
O6 K1 O1 70.06(13) . . ?
O6 K1 O4 62.27(13) . . ?
O6 K1 O5 82.48(13) . . ?
O6 K1 C1 63.27(15) . . ?
O6 K1 C5 149.52(15) . . ?
O6 K1 C17 64.48(15) . . ?
O6 K1 K6 78.08(15) . . ?
O6 K1 O3W 125.08(15) . . ?
O5 K1 Ce1 75.86(8) . . ?
O5 K1 C1 118.98(14) . . ?
O5 K1 C5 88.45(14) . . ?
C1 K1 Ce1 45.81(11) . . ?
C1 K1 C5 96.96(15) . . ?
C5 K1 Ce1 111.93(11) . . ?
C17 K1 Ce1 54.74(11) . . ?
C17 K1 O5 21.29(13) . . ?
C17 K1 C1 99.13(16) . . ?
C17 K1 C5 98.97(16) . . ?
K6 K1 Ce1 112.36(12) . . ?
K6 K1 O14 140.78(15) . . ?
K6 K1 O4 137.59(15) . . ?
K6 K1 O5 124.55(14) . . ?
K6 K1 C1 97.12(15) . . ?
K6 K1 C5 129.74(16) . . ?
K6 K1 C17 125.77(16) . . ?
K6 K1 O3W 105.81(14) . . ?
O3W K1 Ce1 124.73(11) . . ?
O3W K1 O14 80.59(13) . . ?
O3W K1 O5 49.49(13) . . ?
O3W K1 C1 156.71(15) . . ?
O3W K1 C5 65.22(15) . . ?
O3W K1 C17 70.77(15) . . ?
O14 K2 Ce1 91.03(10) . . ?
O14 K2 O23 64.48(13) . . ?
O14 K2 O21 116.22(14) . . ?
O14 K2 O4 86.70(14) . . ?
O14 K2 O17 145.96(14) . 2_546 ?
O14 K2 C5 17.94(13) . . ?
O14 K2 C17 92.95(14) . . ?
O14 K2 K1 44.87(10) . . ?
O14 K2 K3 107.05(10) . . ?
O14 K2 O2W 82.71(14) . . ?
O23 K2 Ce1 87.02(10) . . ?
O23 K2 O21 77.37(13) . . ?
O23 K2 C5 75.68(14) . . ?
O23 K2 C17 133.06(14) . . ?
O23 K2 K1 92.64(9) . . ?
O23 K2 K3 167.57(10) . . ?
O23 K2 O2W 127.50(14) . . ?
O21 K2 Ce1 35.87(9) . . ?
O21 K2 C5 134.06(15) . . ?
O21 K2 C17 77.47(14) . . ?
O21 K2 K1 91.96(10) . . ?
O21 K2 K3 115.03(10) . . ?
O21 K2 O2W 154.80(15) . . ?
O4 K2 Ce1 33.70(9) . . ?
O4 K2 O23 114.88(14) . . ?
O4 K2 O21 65.00(13) . . ?
O4 K2 O17 80.13(16) . 2_546 ?
O4 K2 C5 94.18(15) . . ?
O4 K2 C17 18.57(13) . . ?
O4 K2 K1 41.97(10) . . ?
O4 K2 K3 72.08(10) . . ?
O4 K2 O2W 101.98(14) . . ?
O17 K2 Ce1 94.91(13) 2_546 . ?
O17 K2 O23 149.19(14) 2_546 . ?
O17 K2 O21 86.29(15) 2_546 . ?
O17 K2 C5 132.24(16) 2_546 . ?
O17 K2 C17 66.03(16) 2_546 . ?
O17 K2 K1 114.10(12) 2_546 . ?
O17 K2 K3 38.99(10) 2_546 . ?
O17 K2 O2W 69.74(15) 2_546 . ?
O9 K2 Ce1 170.62(12) 2_556 . ?
O9 K2 O14 89.75(18) 2_556 . ?
O9 K2 O23 84.89(16) 2_556 . ?
O9 K2 O21 136.77(16) 2_556 . ?
O9 K2 O4 155.66(15) 2_556 . ?
O9 K2 O17 89.6(2) 2_556 2_546 ?
O9 K2 C5 76.40(18) 2_556 . ?
O9 K2 C17 138.35(16) 2_556 . ?
O9 K2 K1 128.32(15) 2_556 . ?
O9 K2 K3 86.04(12) 2_556 . ?
O9 K2 O2W 53.69(15) 2_556 . ?
C5 K2 Ce1 106.15(11) . . ?
C5 K2 C17 94.98(15) . . ?
C5 K2 K1 53.30(11) . . ?
C5 K2 K3 93.94(11) . . ?
C17 K2 Ce1 50.93(10) . . ?
C17 K2 K1 49.59(10) . . ?
C17 K2 K3 53.52(10) . . ?
K1 K2 Ce1 56.75(3) . . ?
K1 K2 K3 86.35(4) . . ?
K3 K2 Ce1 102.65(4) . . ?
O2W K2 Ce1 135.67(10) . . ?
O2W K2 C5 65.20(15) . . ?
O2W K2 C17 85.46(14) . . ?
O2W K2 K1 90.89(10) . . ?
O2W K2 K3 40.23(10) . . ?
O5 K3 O17 81.49(16) . 2_546 ?
O5 K3 K2 60.51(11) . . ?
O5 K3 K5 121.48(12) . 2_556 ?
O5 K3 O2W 90.93(17) . . ?
O5 K3 O8W 112.82(17) . 2_556 ?
O5 K3 O5W 146.36(19) . . ?
O17 K3 K2 39.54(11) 2_546 . ?
O17 K3 K5 114.49(14) 2_546 2_556 ?
O17 K3 O2W 80.17(18) 2_546 . ?
O17 K3 O8W 155.1(2) 2_546 2_556 ?
O17 K3 O5W 83.90(17) 2_546 . ?
K5 K3 K2 95.73(5) 2_556 . ?
O2W K3 K2 51.92(12) . . ?
O2W K3 K5 44.09(13) . 2_556 ?
O2W K3 O5W 116.18(19) . . ?
O8W K3 K2 128.87(14) 2_556 . ?
O8W K3 K5 40.84(13) 2_556 2_556 ?
O8W K3 O2W 79.36(18) 2_556 . ?
O8W K3 O5W 92.55(19) 2_556 . ?
O6W K3 O5 83.48(18) . . ?
O6W K3 O17 114.7(2) . 2_546 ?
O6W K3 K2 135.07(16) . . ?
O6W K3 K5 127.30(17) . 2_556 ?
O6W K3 O2W 162.9(2) . . ?
O6W K3 O8W 87.9(2) . 2_556 ?
O6W K3 O5W 75.4(2) . . ?
O6W K3 O4W 105.8(5) . . ?
O5W K3 K2 120.14(14) . . ?
O5W K3 K5 92.16(15) . 2_556 ?
O4W K3 O5 157.1(5) . . ?
O4W K3 O17 75.6(5) . 2_546 ?
O4W K3 K2 100.4(5) . . ?
O4W K3 K5 69.8(5) . 2_556 ?
O4W K3 O2W 85.5(5) . . ?
O4W K3 O8W 88.8(5) . 2_556 ?
O4W K3 O5W 30.7(5) . . ?
O26 K4 O26 180.0 3_666 . ?
O26 K4 O10 101.87(12) . 3_666 ?
O26 K4 O10 78.13(12) 3_666 3_666 ?
O26 K4 O10 78.13(12) . . ?
O26 K4 O10 101.87(12) 3_666 . ?
O26 K4 O30 60.56(12) 3_666 3_666 ?
O26 K4 O30 119.44(12) 3_666 . ?
O26 K4 O30 119.44(12) . 3_666 ?
O26 K4 O30 60.56(12) . . ?
O26 K4 O27 135.83(13) 3_666 . ?
O26 K4 O27 44.17(13) 3_666 3_666 ?
O26 K4 O27 135.83(13) . 3_666 ?
O26 K4 O27 44.17(13) . . ?
O26 K4 C27 156.67(14) 3_666 . ?
O26 K4 C27 156.67(14) . 3_666 ?
O26 K4 C27 23.33(14) 3_666 3_666 ?
O26 K4 C27 23.33(14) . . ?
O10 K4 O10 180.0 3_666 . ?
O10 K4 C27 82.05(14) . 3_666 ?
O10 K4 C27 82.05(14) 3_666 . ?
O10 K4 C27 97.95(14) . . ?
O10 K4 C27 97.95(14) 3_666 3_666 ?
O11 K4 O26 74.05(14) . 3_666 ?
O11 K4 O26 105.95(14) 3_666 3_666 ?
O11 K4 O26 74.05(14) 3_666 . ?
O11 K4 O26 105.95(14) . . ?
O11 K4 O10 136.53(13) . 3_666 ?
O11 K4 O10 43.47(13) 3_666 3_666 ?
O11 K4 O10 43.47(13) . . ?
O11 K4 O10 136.53(13) 3_666 . ?
O11 K4 O11 180.0 . 3_666 ?
O11 K4 O30 77.36(14) . 3_666 ?
O11 K4 O30 77.35(14) 3_666 . ?
O11 K4 O30 102.65(14) 3_666 3_666 ?
O11 K4 O30 102.64(14) . . ?
O11 K4 O27 73.58(15) 3_666 . ?
O11 K4 O27 106.42(15) 3_666 3_666 ?
O11 K4 O27 106.42(15) . . ?
O11 K4 O27 73.58(15) . 3_666 ?
O11 K4 C27 113.97(16) 3_666 3_666 ?
O11 K4 C27 66.03(16) 3_666 . ?
O11 K4 C27 113.97(16) . . ?
O11 K4 C27 66.03(16) . 3_666 ?
O30 K4 O10 59.91(12) . . ?
O30 K4 O10 59.91(12) 3_666 3_666 ?
O30 K4 O10 120.09(12) . 3_666 ?
O30 K4 O10 120.09(12) 3_666 . ?
O30 K4 O30 180.00(17) 3_666 . ?
O30 K4 O27 103.80(13) . . ?
O30 K4 O27 76.20(13) 3_666 . ?
O30 K4 O27 76.20(13) . 3_666 ?
O30 K4 O27 103.80(13) 3_666 3_666 ?
O30 K4 C27 81.30(15) . . ?
O30 K4 C27 98.70(15) . 3_666 ?
O30 K4 C27 81.30(15) 3_666 3_666 ?
O30 K4 C27 98.70(15) 3_666 . ?
O27 K4 O10 72.50(13) . 3_666 ?
O27 K4 O10 72.50(13) 3_666 . ?
O27 K4 O10 107.50(13) 3_666 3_666 ?
O27 K4 O10 107.50(13) . . ?
O27 K4 O27 180.0 . 3_666 ?
O27 K4 C27 157.40(14) 3_666 . ?
O27 K4 C27 157.40(14) . 3_666 ?
O27 K4 C27 22.60(14) . . ?
O27 K4 C27 22.60(14) 3_666 3_666 ?
C27 K4 C27 180.0(2) 3_666 . ?
O27 K5 K3 167.27(12) . 2_546 ?
O27 K5 K4 34.93(10) . . ?
O27 K5 O10W 53.9(3) . . ?
O27 K5 O1A 53.4(2) . . ?
O27 K5 H1A 39.2 . . ?
K3 K5 K4 133.93(5) 2_546 . ?
K3 K5 H1A 137.6 2_546 . ?
K4 K5 H1A 61.5 . . ?
O31 K5 O27 71.15(16) . . ?
O31 K5 K3 107.71(14) . 2_546 ?
O31 K5 K4 54.34(14) . . ?
O31 K5 O2W 71.22(17) . 2_546 ?
O31 K5 O8W 146.08(19) . . ?
O31 K5 O9W 108.3(2) . . ?
O31 K5 O10W 124.8(3) . . ?
O31 K5 O1A 122.8(3) . . ?
O31 K5 H1A 109.8 . . ?
O2W K5 O27 142.15(16) 2_546 . ?
O2W K5 K3 40.36(11) 2_546 2_546 ?
O2W K5 K4 118.33(12) 2_546 . ?
O2W K5 O10W 162.1(3) 2_546 . ?
O2W K5 O1A 163.4(3) 2_546 . ?
O2W K5 H1A 177.4 2_546 . ?
O8W K5 O27 142.77(17) . . ?
O8W K5 K3 39.72(12) . 2_546 ?
O8W K5 K4 148.98(15) . . ?
O8W K5 O2W 74.94(17) . 2_546 ?
O8W K5 O10W 89.0(3) . . ?
O8W K5 O1A 90.3(3) . . ?
O8W K5 H1A 103.9 . . ?
O9W K5 O27 92.07(18) . . ?
O9W K5 K3 100.18(14) . 2_546 ?
O9W K5 K4 125.18(15) . . ?
O9W K5 O2W 95.80(18) . 2_546 ?
O9W K5 O8W 77.04(19) . . ?
O9W K5 O10W 72.4(3) . . ?
O9W K5 O1A 88.1(3) . . ?
O9W K5 H1A 86.2 . . ?
O7W K5 O27 79.5(2) . . ?
O7W K5 K3 87.9(2) . 2_546 ?
O7W K5 K4 48.8(2) . . ?
O7W K5 O31 76.6(3) . . ?
O7W K5 O2W 95.7(2) . 2_546 ?
O7W K5 O8W 105.0(3) . . ?
O7W K5 O9W 168.4(2) . . ?
O7W K5 O10W 96.1(3) . . ?
O7W K5 O1A 80.5(3) . . ?
O7W K5 H1A 82.3 . . ?
O10W K5 K3 126.9(3) . 2_546 ?
O10W K5 K4 79.6(2) . . ?
O10W K5 H1A 18.2 . . ?
O1A K5 K4 71.2(2) . . ?
O1A K5 H1A 14.6 . . ?
O7 K6 C10 94.0(2) . 3_566 ?
O7 K6 C15 18.61(14) . . ?
O7 K6 K1 89.07(17) . . ?
O7 K6 H10B 93(2) . 3_566 ?
O13 K6 O7 110.5(2) . . ?
O13 K6 C10 155.2(3) . 3_566 ?
O13 K6 C15 111.2(2) . . ?
O13 K6 K1 85.14(17) . . ?
O13 K6 H10B 156(2) . 3_566 ?
C10 K6 C15 90.8(2) 3_566 . ?
C10 K6 H10B 3(2) 3_566 3_566 ?
C15 K6 H10B 88(2) . 3_566 ?
K1 K6 C10 91.72(18) . 3_566 ?
K1 K6 C15 70.84(15) . . ?
K1 K6 H10B 89(2) . 3_566 ?
K5 O31 H31C 120.1 . . ?
K5 O31 H31D 119.5 . . ?
H31C O31 H31D 104.5 . . ?
K3 O2W K2 87.85(16) . . ?
K3 O2W K5 95.55(17) . 2_556 ?
K5 O2W K2 171.7(2) 2_556 . ?
H1WA O1W H1WB 104.5 . . ?
K3 O8W K5 99.44(18) 2_546 . ?
K3 O6W H6WA 125.1 . . ?
K3 O6W H6WB 125.1 . . ?
H6WA O6W H6WB 104.5 . . ?
K5 O9W H9WA 110.3 . . ?
K5 O9W H9WB 110.1 . . ?
H9WA O9W H9WB 103.6 . . ?
K1 O3W H3WA 109.5 . . ?
K1 O3W H3WB 109.5 . . ?
H3WA O3W H3WB 104.3 . . ?
K3 O5W H5W 159(5) . . ?
O4W O5W K3 70.8(10) . . ?
O4W O5W H5W 109(3) . . ?
K5 O7W H7WA 108.8 . . ?
K5 O7W H7WB 115.4 . . ?
H7WA O7W H7WB 106.7 . . ?
O5W O4W K3 78.4(10) . . ?
K5 O10W H1A 71.1 . . ?
K5 O1A H1A 53.3 . . ?

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
Ce2 O22 C2 O23 9.2(7) . . . . ?
Ce2 O22 C2 C4 -169.6(5) . . . . ?
Ce2 O14 C5 O15 172.1(5) . . . . ?
Ce2 O14 C5 C11 -6.5(8) . . . . ?
Ce2 O14 C5 K1 106.2(4) . . . . ?
Ce2 O14 C5 K2 -149.0(6) . . . . ?
Ce2 O1 C1 Ce1 163.28(19) . . . . ?
Ce2 O1 C1 O2 169.3(5) . . . . ?
Ce2 O1 C1 O3 -9.7(6) . . . . ?
Ce2 O1 C1 K1 -98.5(3) . . . . ?
Ce2 O23 C2 O22 -9.5(7) . . . . ?
Ce2 O23 C2 C4 169.4(5) . . . . ?
Ce2 O18 C18 O19 176.3(6) . . . . ?
Ce2 O18 C18 C13 -1.0(9) . . . . ?
Ce2 O3 C1 O1 10.2(6) . . . . ?
Ce2 O3 C1 O2 -168.7(5) . . . . ?
Ce2 O3 C1 K1 61.2(3) . . . . ?
Ce2 O12 C12 O13 146.9(6) . . . . ?
Ce2 O12 C12 C16 -30.9(7) . . . . ?
Ce2 O16 C9 O17 157.3(6) . . . . ?
Ce2 O16 C9 C30 -20.0(8) . . . . ?
Ce2 N2 C11 C5 34.4(6) . . . . ?
Ce2 N2 C23 C28 45.3(6) . . . . ?
Ce2 N2 C30 C9 49.0(6) . . . . ?
Ce2 N4 C13 C18 34.2(6) . . . . ?
Ce2 N4 C16 C12 46.1(6) . . . . ?
Ce2 N4 C28 C23 44.3(6) . . . . ?
Ce3 O22 C2 Ce2 -160.2(4) . . . . ?
Ce3 O22 C2 O23 -150.9(5) . . . . ?
Ce3 O22 C2 C4 30.2(7) . . . . ?
Ce3 O20 C3 Ce1 166.2(4) . . . . ?
Ce3 O20 C3 O21 155.7(5) . . . . ?
Ce3 O20 C3 C14 -26.1(7) . . . . ?
Ce3 N1 C4 C2 39.9(6) . . . . ?
Ce3 N1 C14 C3 -38.3(6) . . . . ?
Ce3 N1 C29 C21 -41.4(6) . . . . ?
Ce3 O26 C27 O27 -168.0(5) . . . . ?
Ce3 O26 C27 C8 9.2(8) . . . . ?
Ce3 O26 C27 K4 -131.3(4) . . . . ?
Ce3 O24 C20 O25 176.1(7) . . . . ?
Ce3 O24 C20 C26 -2.8(10) . . . . ?
Ce3 N3 C8 C27 -37.3(6) . . . . ?
Ce3 N3 C21 C29 -49.5(6) . . . . ?
Ce3 N3 C26 C20 29.2(7) . . . . ?
Ce1 O20 C3 O21 -10.4(7) . . . . ?
Ce1 O20 C3 C14 167.7(5) . . . . ?
Ce1 O1 C1 Ce2 -163.28(19) . . . . ?
Ce1 O1 C1 O2 6.0(6) . . . . ?
Ce1 O1 C1 O3 -173.0(5) . . . . ?
Ce1 O1 C1 K1 98.2(3) . . . . ?
Ce1 O21 C3 O20 11.0(7) . . . . ?
Ce1 O21 C3 C14 -167.1(5) . . . . ?
Ce1 O2 C1 O1 -6.4(6) . . . . ?
Ce1 O2 C1 O3 172.6(5) . . . . ?
Ce1 O2 C1 K1 -57.9(3) . . . . ?
Ce1 O4 C17 O5 -164.5(4) . . . . ?
Ce1 O4 C17 C25 11.4(8) . . . . ?
Ce1 O4 C17 K1 -107.0(4) . . . . ?
Ce1 O4 C17 K2 148.8(6) . . . . ?
Ce1 O6 C15 O7 -146.3(5) . . . . ?
Ce1 O6 C15 C19 33.3(7) . . . . ?
Ce1 O6 C15 K6 -146.6(3) . . . . ?
Ce1 O10 C6 O11 -153.6(5) . . . . ?
Ce1 O10 C6 C22 23.8(8) . . . . ?
Ce1 O10 C6 K4 -170.4(4) . . . . ?
Ce1 O8 C24 O9 -166.7(6) . . . . ?
Ce1 O8 C24 C31 11.4(9) . . . . ?
Ce1 N5 C7 C10 -46.3(6) . . . . ?
Ce1 N5 C19 C15 -46.1(5) . . . . ?
Ce1 N5 C22 C6 -29.2(6) . . . . ?
Ce1 N6 C10 C7 -42.2(6) . . . . ?
Ce1 N6 C10 K6 -165.7(2) . . . 3_566 ?
Ce1 N6 C25 C17 -32.4(6) . . . . ?
Ce1 N6 C31 C24 -51.3(6) . . . . ?
Ce1 C3 C14 N1 143(2) . . . . ?
O22 C2 C4 N1 -49.5(8) . . . . ?
O20 C3 C14 N1 45.0(8) . . . . ?
O14 C5 C11 N2 -21.1(8) . . . . ?
O23 C2 C4 N1 131.6(6) . . . . ?
O21 C3 C14 N1 -136.8(6) . . . . ?
O12 C12 C16 N4 -16.7(9) . . . . ?
O16 C9 C30 N2 -25.3(9) . . . . ?
O4 C17 C25 N6 17.2(8) . . . . ?
O6 C15 C19 N5 13.9(8) . . . . ?
O10 C6 C22 N5 7.3(9) . . . . ?
O8 C24 C31 N6 32.1(9) . . . . ?
O11 C6 C22 N5 -175.2(6) . . . . ?
O24 C20 C26 N3 -20.2(10) . . . . ?
O5 C17 C25 N6 -166.5(5) . . . . ?
O15 C5 C11 N2 160.2(5) . . . . ?
O7 C15 C19 N5 -166.5(6) . . . . ?
N2 C23 C28 N4 -61.2(7) . . . . ?
N3 C8 C27 O26 22.5(8) . . . . ?
N3 C8 C27 O27 -160.2(6) . . . . ?
N3 C8 C27 K4 99.1(8) . . . . ?
N3 C21 C29 N1 64.6(7) . . . . ?
N4 C13 C18 O18 -24.7(8) . . . . ?
N4 C13 C18 O19 157.7(6) . . . . ?
O13 C12 C16 N4 165.4(6) . . . . ?
N5 C7 C10 N6 60.7(7) . . . . ?
N5 C7 C10 K6 -176.5(4) . . . 3_566 ?
O17 C9 C30 N2 157.2(6) . . . . ?
C4 N1 C14 C3 79.1(6) . . . . ?
C4 N1 C29 C21 -161.5(5) . . . . ?
O9 C24 C31 N6 -149.7(7) . . . . ?
C7 N5 C19 C15 73.9(6) . . . . ?
C7 N5 C22 C6 -155.2(5) . . . . ?
C8 N3 C21 C29 -167.5(5) . . . . ?
C8 N3 C26 C20 150.4(6) . . . . ?
C10 N6 C25 C17 -157.3(5) . . . . ?
C10 N6 C31 C24 68.6(7) . . . . ?
C11 N2 C23 C28 -80.6(6) . . . . ?
C11 N2 C30 C9 167.2(6) . . . . ?
C13 N4 C16 C12 164.1(5) . . . . ?
C13 N4 C28 C23 -80.8(6) . . . . ?
C14 N1 C4 C2 -78.1(6) . . . . ?
C14 N1 C29 C21 79.3(6) . . . . ?
C16 N4 C13 C18 -77.5(7) . . . . ?
C16 N4 C28 C23 156.6(5) . . . . ?
C19 N5 C7 C10 -159.9(6) . . . . ?
C19 N5 C22 C6 83.6(7) . . . . ?
O25 C20 C26 N3 160.9(8) . . . . ?
C21 N3 C8 C27 79.8(6) . . . . ?
C21 N3 C26 C20 -90.0(7) . . . . ?
C22 N5 C7 C10 78.6(7) . . . . ?
C22 N5 C19 C15 -164.3(5) . . . . ?
C23 N2 C11 C5 161.2(5) . . . . ?
C23 N2 C30 C9 -71.6(7) . . . . ?
C25 N6 C10 C7 81.8(7) . . . . ?
C25 N6 C10 K6 -41.7(6) . . . 3_566 ?
C25 N6 C31 C24 -170.0(6) . . . . ?
C26 N3 C8 C27 -158.9(5) . . . . ?
C26 N3 C21 C29 70.9(6) . . . . ?
C28 N4 C13 C18 160.0(5) . . . . ?
C28 N4 C16 C12 -73.2(7) . . . . ?
C29 N1 C4 C2 161.7(5) . . . . ?
C29 N1 C14 C3 -160.2(5) . . . . ?
C30 N2 C11 C5 -77.8(7) . . . . ?
C30 N2 C23 C28 159.2(5) . . . . ?
C31 N6 C10 C7 -156.5(5) . . . . ?
C31 N6 C10 K6 80.0(5) . . . 3_566 ?
C31 N6 C25 C17 81.7(7) . . . . ?
K1 O14 C5 O15 65.9(7) . . . . ?
K1 O14 C5 C11 -112.7(5) . . . . ?
K1 O14 C5 K2 104.7(4) . . . . ?
K1 O1 C1 Ce2 98.5(3) . . . . ?
K1 O1 C1 Ce1 -98.2(3) . . . . ?
K1 O1 C1 O2 -92.2(6) . . . . ?
K1 O1 C1 O3 88.8(6) . . . . ?
K1 O12 C12 O13 16.4(9) . . . . ?
K1 O12 C12 C16 -161.4(4) . . . . ?
K1 O4 C17 O5 -57.5(6) . . . . ?
K1 O4 C17 C25 118.5(5) . . . . ?
K1 O4 C17 K2 -104.2(3) . . . . ?
K1 O6 C15 O7 -14.3(9) . . . . ?
K1 O6 C15 C19 165.2(4) . . . . ?
K1 O6 C15 K6 -14.6(4) . . . . ?
K1 O5 C17 O4 45.9(5) . . . . ?
K1 O5 C17 C25 -130.1(6) . . . . ?
K1 O5 C17 K2 76.02(13) . . . . ?
K1 C5 C11 N2 -86.5(6) . . . . ?
K1 C17 C25 N6 86.8(6) . . . . ?
K2 O14 C5 O15 -38.9(8) . . . . ?
K2 O14 C5 C11 142.6(5) . . . . ?
K2 O14 C5 K1 -104.7(4) . . . . ?
K2 O23 C2 Ce2 114.1(4) . . . . ?
K2 O23 C2 O22 104.7(7) . . . . ?
K2 O23 C2 C4 -76.5(7) . . . . ?
K2 O21 C3 Ce1 -113.7(4) . . . . ?
K2 O21 C3 O20 -102.7(7) . . . . ?
K2 O21 C3 C14 79.2(7) . . . . ?
K2 O4 C17 O5 46.7(7) . . . . ?
K2 O4 C17 C25 -137.3(5) . . . . ?
K2 O4 C17 K1 104.2(3) . . . . ?
K2 O17 C9 O16 148.4(5) 2_556 . . . ?
K2 O17 C9 C30 -34.3(9) 2_556 . . . ?
K2 O9 C24 O8 177.8(6) 2_546 . . . ?
K2 O9 C24 C31 -0.2(15) 2_546 . . . ?
K2 C5 C11 N2 26.8(10) . . . . ?
K2 C17 C25 N6 -32.2(9) . . . . ?
K3 O5 C17 O4 -93.3(7) . . . . ?
K3 O5 C17 C25 90.8(6) . . . . ?
K3 O5 C17 K1 -139.1(3) . . . . ?
K3 O5 C17 K2 -63.1(4) . . . . ?
K3 O17 C9 O16 -3.6(11) 2_556 . . . ?
K3 O17 C9 C30 173.7(5) 2_556 . . . ?
K4 O26 C27 O27 -36.7(7) . . . . ?
K4 O26 C27 C8 140.5(5) . . . . ?
K4 O10 C6 O11 16.8(7) . . . . ?
K4 O10 C6 C22 -165.8(6) . . . . ?
K4 O11 C6 O10 -20.6(8) . . . . ?
K4 O11 C6 C22 162.1(5) . . . . ?
K4 O27 C27 O26 33.6(6) . . . . ?
K4 O27 C27 C8 -143.4(6) . . . . ?
K4 C6 C22 N5 -123.5(13) . . . . ?
K5 O27 C27 O26 -78.0(7) . . . . ?
K5 O27 C27 C8 104.9(6) . . . . ?
K5 O27 C27 K4 -111.7(3) . . . . ?
K6 O7 C15 O6 -0.4(8) . . . . ?
K6 O7 C15 C19 -180.0(4) . . . . ?
K6 O13 C12 O12 -9.8(9) . . . . ?
K6 O13 C12 C16 168.0(4) . . . . ?
K6 C15 C19 N5 -166.6(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.200 0.386 0.129 97.1 23.3 '2.25 H2O'
2 -0.200 0.614 0.871 97.1 23.9 '2.25 H2O'
3 0.164 0.753 0.901 21.6 4.2 '0.5 H2O'
4 0.208 0.250 0.384 28.5 7.2 '0.75 H2O'
5 0.300 0.886 0.371 97.1 23.9 '2.25 H2O'
6 0.292 0.750 0.116 28.5 7.1 '0.75 H2O'
7 0.336 0.253 0.599 21.6 4.2 '0.5 H2O'
8 0.700 0.114 0.629 97.1 23.3 '2.25 H2O'
9 0.664 0.747 0.401 21.6 4.2 '0.5 H2O'
10 0.708 0.250 0.884 28.5 7.3 '0.75 H2O'
11 0.792 0.750 0.616 28.5 7.1 '0.75 H2O'
12 0.836 0.247 0.099 21.6 4.4 '0.5 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_exp_2399            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note  
RESPONSE: Reflections shadowed by beam-stop. This number of missing data will 
have had no effect on the structure that was obtained.
;
####################################################################### 
# 
# 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_exp_2197
_database_code_depnum_ccdc_archive 'CCDC 2115469'
loop_
_audit_author_name
_audit_author_address
'Zhao-Hui Zhou'
;Xiamen University
China
;
_audit_update_record             
;
2021-10-13 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_audit_creation_date             2021-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H47 K5 La3 N6 O40, 2.5[H2O], 1[H2O]'
_chemical_formula_sum            'C31 H54 K5 La3 N6 O43.50'
_chemical_formula_weight         1819.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.3281(10)
_cell_length_b                   15.3082(6)
_cell_length_c                   23.6676(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.899(5)
_cell_angle_gamma                90
_cell_volume                     6417.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3055
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      27.3420
_cell_measurement_theta_min      3.6580
_shelx_estimated_absorpt_T_max   0.796
_shelx_estimated_absorpt_T_min   0.646
_exptl_absorpt_coefficient_mu    2.392
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35831
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.139
_diffrn_reflns_theta_min         3.119
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -93.00  -16.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.6309  -38.0000   60.0000 77

#__ type_ start__ end____ width___ exp.time_
  2 omega -103.00  -34.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.6309  178.0000  -90.0000 69

#__ type_ start__ end____ width___ exp.time_
  3 omega  -78.00    9.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.6309  -70.0000  178.0000 87

#__ type_ start__ end____ width___ exp.time_
  4 omega   57.00   82.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.8809   57.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega   20.00   47.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.8809   57.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega    6.00   35.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.8809  -99.0000  -90.0000 29
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0359025000
_diffrn_orient_matrix_UB_12      -0.0147949000
_diffrn_orient_matrix_UB_13      0.0020301000
_diffrn_orient_matrix_UB_21      0.0022672000
_diffrn_orient_matrix_UB_22      0.0279620000
_diffrn_orient_matrix_UB_23      0.0242947000
_diffrn_orient_matrix_UB_31      -0.0175709000
_diffrn_orient_matrix_UB_32      0.0338662000
_diffrn_orient_matrix_UB_33      -0.0191692000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10531
_reflns_number_total             14603
_reflns_odcompleteness_completeness 97.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.989
_refine_diff_density_min         -2.162
_refine_diff_density_rms         0.192
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         14603
_refine_ls_number_restraints     548
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0665
_refine_ls_restrained_S_all      6.882
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+38.1613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1438
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H11W of O17, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups, H3W of O3W
2. Restrained distances
 H29A-O11_$1
 1.95 with sigma of 0.02
 H29B-O10_$2
 1.95 with sigma of 0.02
 H7WA-O16
 1.85 with sigma of 0.02
 H11W-O17
 0.85 with sigma of 0.02
 H11W-O27
 1.85 with sigma of 0.02
 K5-H7WA \\sim K5-H7WB
 with sigma of 0.02
 K3-H5WA \\sim K3-H5WB
 with sigma of 0.02
 La3-H29A \\sim La3-H29B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim O22 \\sim O2 \\sim O6 \\sim O21 \\sim O3 \\sim O12 \\sim O8 \\sim O23
\\sim O20 \\sim O14 \\sim O16 \\sim O18 \\sim O24 \\sim O4 \\sim O13 \\sim O10
\\sim O26 \\sim O15 \\sim O7 \\sim O30 \\sim O9 \\sim O3W \\sim O28 \\sim O19
\\sim O5 \\sim O2W \\sim O7W \\sim O29 \\sim O11 \\sim O31 \\sim O6W \\sim O4W
\\sim O27 \\sim O5W \\sim O25 \\sim O1W \\sim O8W \\sim O10W \\sim O9W \\sim
O11W \\sim O17: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.8A
Uanis(O25) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O11W) \\sim Ueq: with sigma of 0.007 and sigma for terminal atoms of 0.014
Uanis(C14) = Uanis(C16)
Uanis(C5) = Uanis(C2)
4. Others
 Fixed Sof: K6(0.5) O8W(0.5) O9W(0.5) O11W(0.5) O17(0.5)
5.a Riding coordinates:
 O2W(H2WA,H2WB), O7W(H7WA,H7WB), O29(H29A,H29B)
5.b Free rotating group:
 O5W(H5WA,H5WB)
5.c Rotating group:
 O3W(H3W), O28(H28A,H28B)
5.d Ternary CH refined with riding coordinates:
 C8(H8A), C13(H13), C16(H16A)
5.e Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C11(H11A,H11B), C12(H12A,H12B),
 C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B), C22(H22A,H22B), C24(H24A,H24B),
  C26(H26A,H26B), C28(H28C,H28D), C30(H30A,H30B), C31(H31A,H31B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.74759(2) 0.08644(3) 0.41803(2) 0.01240(10) Uani 1 1 d . . . . .
La2 La 0.75644(2) 0.42551(3) 0.42712(2) 0.01273(10) Uani 1 1 d . . . . .
La3 La 0.51120(3) 0.25825(3) 0.39296(2) 0.01648(11) Uani 1 1 d D . . . .
K1 K 0.92714(10) 0.25009(11) 0.46893(8) 0.0211(4) Uani 1 1 d . . . . .
K2 K 0.69707(10) 0.76245(10) 0.20756(7) 0.0196(4) Uani 1 1 d . . . . .
K3 K 0.99516(11) 0.38287(13) 0.25826(8) 0.0301(4) Uani 1 1 d D . . . .
K4 K 0.500000 0.500000 0.500000 0.0543(10) Uani 1 2 d S . P A .
K5 K 0.42683(14) 0.65675(16) 0.30913(11) 0.0490(6) Uani 1 1 d D . . . .
O1 O 0.7700(3) 0.2545(3) 0.4361(2) 0.0186(10) Uani 1 1 d . U . . .
O22 O 0.6127(3) 0.1601(3) 0.3686(2) 0.0178(10) Uani 1 1 d . U . . .
O2 O 0.7275(3) 0.1791(3) 0.5007(2) 0.0215(11) Uani 1 1 d . U . . .
O6 O 0.8542(3) 0.1306(3) 0.3704(2) 0.0177(10) Uani 1 1 d . U . . .
O21 O 0.6198(3) 0.3540(3) 0.3753(2) 0.0192(10) Uani 1 1 d . U . . .
O3 O 0.7255(3) 0.3250(3) 0.5026(2) 0.0214(11) Uani 1 1 d . U . . .
O12 O 0.8624(3) 0.3763(3) 0.3821(2) 0.0190(11) Uani 1 1 d . U . . .
O8 O 0.6740(3) -0.0317(3) 0.3536(2) 0.0186(11) Uani 1 1 d . U . . .
O23 O 0.6896(3) 0.1484(3) 0.3109(2) 0.0202(11) Uani 1 1 d . U . . .
O20 O 0.6974(3) 0.3774(3) 0.3183(2) 0.0199(11) Uani 1 1 d . U . . .
O14 O 0.8770(3) 0.4042(3) 0.5068(2) 0.0212(11) Uani 1 1 d . U . . .
O16 O 0.6957(3) 0.5577(4) 0.3680(2) 0.0225(11) Uani 1 1 d D U . . .
O18 O 0.6609(3) 0.4950(4) 0.4743(2) 0.0249(12) Uani 1 1 d . U . . .
O24 O 0.4335(3) 0.1376(4) 0.3372(2) 0.0248(12) Uani 1 1 d . U . . .
O4 O 0.8738(3) 0.0914(3) 0.4925(2) 0.0239(12) Uani 1 1 d . U . . .
O13 O 0.9768(3) 0.3881(4) 0.3683(3) 0.0284(13) Uani 1 1 d . U . . .
O10 O 0.6535(3) 0.0218(3) 0.4675(2) 0.0194(11) Uani 1 1 d . U . . .
O26 O 0.4676(3) 0.4120(4) 0.3910(2) 0.0238(12) Uani 1 1 d . U . . .
O15 O 0.9098(3) 0.3909(4) 0.6043(2) 0.0267(13) Uani 1 1 d . U . . .
N1 N 0.5213(3) 0.2677(4) 0.2783(2) 0.0129(13) Uani 1 1 d . . . . .
O7 O 0.9610(3) 0.1052(4) 0.3451(3) 0.0278(13) Uani 1 1 d . U . . .
O30 O 0.5752(4) 0.3232(4) 0.4941(3) 0.0325(13) Uani 1 1 d . U . . .
O9 O 0.6575(3) -0.1018(4) 0.2682(3) 0.0332(15) Uani 1 1 d . U . . .
O3W O 1.0443(3) 0.2370(4) 0.4070(3) 0.0297(14) Uani 1 1 d . U . . .
H3W H 1.029644 0.202332 0.373502 0.045 Uiso 1 1 d R U . . .
O28 O 0.4056(3) 0.2424(3) 0.4420(2) 0.0235(12) Uani 1 1 d . U . . .
H28A H 0.409640 0.281576 0.469291 0.035 Uiso 1 1 d R U . . .
H28B H 0.409850 0.193186 0.461011 0.035 Uiso 1 1 d R U . . .
O19 O 0.6100(3) 0.6175(4) 0.4969(3) 0.0298(14) Uani 1 1 d . U . . .
O5 O 0.9191(3) 0.0928(4) 0.5895(2) 0.0300(14) Uani 1 1 d . U . . .
N2 N 0.8043(4) 0.5555(4) 0.5076(3) 0.0200(15) Uani 1 1 d . . . . .
O2W O 0.9971(3) 0.2466(4) 0.5874(3) 0.0312(14) Uani 1 1 d . U . . .
H2WA H 0.981349 0.202639 0.603006 0.047 Uiso 1 1 d R U . . .
H2WB H 0.982809 0.290659 0.603956 0.047 Uiso 1 1 d R U . . .
N3 N 0.3775(4) 0.3040(4) 0.3147(3) 0.0166(14) Uani 1 1 d . . . . .
N4 N 0.8261(4) -0.0431(4) 0.3780(3) 0.0168(14) Uani 1 1 d . . . . .
N5 N 0.7908(4) -0.0552(4) 0.4925(3) 0.0182(14) Uani 1 1 d . . . . .
N6 N 0.8495(4) 0.5520(4) 0.3962(3) 0.0155(13) Uani 1 1 d . . . . .
C1 C 0.7409(4) 0.2529(5) 0.4808(3) 0.0152(15) Uani 1 1 d . . . . .
O7W O 0.5405(3) 0.5453(4) 0.3429(3) 0.0414(16) Uani 1 1 d . U . . .
H7WA H 0.587376 0.557416 0.351233 0.062 Uiso 1 1 d DR U . . .
H7WB H 0.538296 0.496446 0.359443 0.062 Uiso 1 1 d DR U . . .
C2 C 0.6264(4) 0.1646(5) 0.3182(3) 0.0179(12) Uani 1 1 d . . . . .
O29 O 0.5354(4) 0.1294(4) 0.4598(3) 0.0373(15) Uani 1 1 d . U . . .
H29A H 0.501342 0.097604 0.467724 0.056 Uiso 1 1 d DR U . . .
H29B H 0.576602 0.106134 0.478384 0.056 Uiso 1 1 d DR U . . .
C3 C 0.6329(5) 0.3582(4) 0.3249(3) 0.0154(16) Uani 1 1 d . . . . .
O11 O 0.6054(4) -0.0837(4) 0.5135(3) 0.0485(19) Uani 1 1 d . U . . .
C4 C 0.9231(4) 0.5149(5) 0.3969(4) 0.0185(17) Uani 1 1 d . . . . .
H4A H 0.956238 0.521415 0.435892 0.022 Uiso 1 1 calc R U . . .
H4B H 0.944820 0.547975 0.370284 0.022 Uiso 1 1 calc R U . . .
C5 C 0.5606(4) 0.1878(5) 0.2676(3) 0.0179(12) Uani 1 1 d . . . . .
H5A H 0.578668 0.196074 0.232881 0.021 Uiso 1 1 calc R U . . .
H5B H 0.525090 0.139618 0.260237 0.021 Uiso 1 1 calc R U . . .
O31 O 0.6938(4) 0.6536(5) 0.2970(3) 0.0482(17) Uani 1 1 d . U . . .
O6W O 0.5464(4) 0.7092(5) 0.2532(3) 0.0456(17) Uani 1 1 d . U . . .
C6 C 0.8296(4) -0.1270(5) 0.4105(3) 0.0188(17) Uani 1 1 d . . . . .
H6A H 0.867520 -0.164646 0.401330 0.023 Uiso 1 1 calc R U . . .
H6B H 0.781208 -0.156518 0.398392 0.023 Uiso 1 1 calc R U . . .
O4W O 1.1271(4) 0.3074(5) 0.2528(3) 0.0496(19) Uani 1 1 d . U . . .
C7 C 0.6973(5) -0.0655(5) 0.3117(3) 0.0206(17) Uani 1 1 d . . . . .
O27 O 0.3820(4) 0.5163(4) 0.3814(3) 0.0361(15) Uani 1 1 d D U . . .
C8 C 0.5685(5) 0.3437(6) 0.2721(3) 0.0210(18) Uani 1 1 d . . . . .
H8A H 0.594432 0.322581 0.243283 0.025 Uiso 1 1 calc R U . . .
C9 C 0.9203(4) 0.4207(5) 0.3801(3) 0.0179(16) Uani 1 1 d . . . . .
O5W O 1.0726(4) 0.5286(5) 0.2905(3) 0.0455(18) Uani 1 1 d G U . . .
H5WA H 1.080167 0.545391 0.325686 0.068 Uiso 1 1 d DG U . . .
H5WB H 1.115201 0.534326 0.282738 0.068 Uiso 1 1 d DG U . . .
C10 C 0.7263(5) 0.5985(5) 0.3332(4) 0.0247(19) Uani 1 1 d . . . . .
C11 C 0.7420(5) 0.6159(5) 0.5093(3) 0.0214(18) Uani 1 1 d . . . . .
H11A H 0.742114 0.663919 0.482552 0.026 Uiso 1 1 calc R U . . .
H11B H 0.750568 0.640004 0.548331 0.026 Uiso 1 1 calc R U . . .
C12 C 0.9024(4) -0.0145(5) 0.3781(4) 0.0200(17) Uani 1 1 d . . . . .
H12A H 0.920518 -0.049409 0.350263 0.024 Uiso 1 1 calc R U . . .
H12B H 0.935918 -0.024480 0.416539 0.024 Uiso 1 1 calc R U . . .
C13 C 0.8247(5) -0.0140(5) 0.5496(3) 0.0234(18) Uani 1 1 d . . . . .
H13 H 0.780856 0.019242 0.554209 0.028 Uiso 1 1 calc R U . . .
C14 C 0.4460(5) 0.2738(6) 0.2375(3) 0.0194(12) Uani 1 1 d . . . . .
C15 C 0.9055(5) 0.0810(5) 0.3625(3) 0.0195(17) Uani 1 1 d . . . . .
C16 C 0.3955(5) 0.3374(5) 0.2601(3) 0.0194(12) Uani 1 1 d . . . . .
H16A H 0.347413 0.322763 0.232341 0.023 Uiso 1 1 calc R U . . .
O25 O 0.3274(4) 0.0781(5) 0.2826(4) 0.067(3) Uani 1 1 d . U . . .
C17 C 0.3433(5) 0.3775(5) 0.3393(4) 0.0221(18) Uani 1 1 d . . . . .
H17A H 0.314822 0.354633 0.365433 0.027 Uiso 1 1 calc R U . . .
H17B H 0.308337 0.408169 0.307850 0.027 Uiso 1 1 calc R U . . .
C18 C 0.8694(5) 0.6054(5) 0.4977(4) 0.0228(18) Uani 1 1 d . . . . .
H18A H 0.914814 0.570196 0.509725 0.027 Uiso 1 1 calc R U . . .
H18B H 0.876778 0.657816 0.521492 0.027 Uiso 1 1 calc R U . . .
C19 C 0.6567(5) -0.0519(5) 0.4927(3) 0.0210(18) Uani 1 1 d . . . . .
C20 C 0.8570(5) 0.6304(5) 0.4340(4) 0.0245(19) Uani 1 1 d . . . . .
H20A H 0.811555 0.665532 0.421941 0.029 Uiso 1 1 calc R U . . .
H20B H 0.899151 0.665412 0.429364 0.029 Uiso 1 1 calc R U . . .
C21 C 0.8771(5) 0.0630(5) 0.5435(4) 0.0227(18) Uani 1 1 d . . . . .
C22 C 0.7817(4) -0.0559(5) 0.3171(3) 0.0189(17) Uani 1 1 d . . . . .
H22A H 0.799661 -0.107750 0.301410 0.023 Uiso 1 1 calc R U . . .
H22B H 0.789653 -0.006377 0.293832 0.023 Uiso 1 1 calc R U . . .
C23 C 0.6658(5) 0.5720(5) 0.4929(3) 0.0208(17) Uani 1 1 d . . . . .
C24 C 0.7269(5) -0.1090(5) 0.4971(4) 0.0218(18) Uani 1 1 d . . . . .
H24A H 0.739431 -0.139721 0.534216 0.026 Uiso 1 1 calc R U . . .
H24B H 0.716359 -0.152142 0.466049 0.026 Uiso 1 1 calc R U . . .
C25 C 0.3657(6) 0.1412(6) 0.3079(4) 0.032(2) Uani 1 1 d . . . . .
C26 C 0.8079(5) 0.5757(5) 0.3364(3) 0.0232(18) Uani 1 1 d . . . . .
H26A H 0.809386 0.527222 0.310294 0.028 Uiso 1 1 calc R U . . .
H26B H 0.832295 0.625365 0.323429 0.028 Uiso 1 1 calc R U . . .
C27 C 0.8750(5) 0.4275(5) 0.5573(4) 0.0220(18) Uani 1 1 d . . . . .
C28 C 0.3259(5) 0.2284(5) 0.3024(4) 0.0241(18) Uani 1 1 d . . . . .
H28C H 0.293673 0.233977 0.262999 0.029 Uiso 1 1 calc R U . . .
H28D H 0.293716 0.229620 0.329121 0.029 Uiso 1 1 calc R U . . .
C29 C 0.4019(5) 0.4409(5) 0.3725(3) 0.0222(18) Uani 1 1 d . . . . .
C30 C 0.8490(5) -0.1104(5) 0.4763(4) 0.0219(18) Uani 1 1 d . . . . .
H30A H 0.852698 -0.165813 0.496753 0.026 Uiso 1 1 calc R U . . .
H30B H 0.897646 -0.081610 0.488379 0.026 Uiso 1 1 calc R U . . .
C31 C 0.8269(5) 0.5066(6) 0.5627(3) 0.0265(19) Uani 1 1 d . . . . .
H31A H 0.782052 0.487345 0.573830 0.032 Uiso 1 1 calc R U . . .
H31B H 0.855199 0.544665 0.593336 0.032 Uiso 1 1 calc R U . . .
K6 K 0.9413(3) 0.0073(4) 0.6913(3) 0.0661(16) Uani 0.5 1 d . . P . .
O1W O 0.8281(4) -0.0930(5) 0.7079(3) 0.054(2) Uani 1 1 d . . . . .
O8W O 0.4979(8) 0.7144(10) 0.4154(5) 0.043(3) Uani 0.5 1 d . U P A .
O10W O 0.9845(5) 0.4753(5) 0.1557(4) 0.066(2) Uani 1 1 d . U . . .
O9W O 0.9528(11) 0.3847(13) 0.1384(9) 0.087(5) Uani 0.5 1 d . U P . .
O11W O 0.2769(10) 0.6359(11) 0.3316(6) 0.046(4) Uani 0.5 1 d . U P A 1
H14A H 0.453(4) 0.290(4) 0.201(3) 0.008(18) Uiso 1 1 d . . . . .
H8B H 0.538(4) 0.381(5) 0.270(3) 0.002(19) Uiso 1 1 d . . . . .
H16B H 0.423(4) 0.390(4) 0.271(3) 0.002(17) Uiso 1 1 d . . . . .
H14B H 0.426(4) 0.222(5) 0.235(3) 0.01(2) Uiso 1 1 d . . . . .
O17 O 0.2809(11) 0.6549(11) 0.3674(9) 0.067(4) Uani 0.5 1 d D U P A 2
H11W H 0.311(5) 0.609(5) 0.368(5) 0.081 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O1 2.623(5) . ?
La1 O22 2.695(5) . ?
La1 O2 2.519(5) . ?
La1 O6 2.584(5) . ?
La1 O8 2.521(5) . ?
La1 O23 2.659(5) . ?
La1 O4 2.523(6) . ?
La1 O10 2.523(5) . ?
La1 N4 2.757(6) . ?
La1 N5 2.777(6) . ?
La1 C1 2.968(7) . ?
La1 C2 3.042(8) . ?
La2 O1 2.634(5) . ?
La2 O21 2.719(5) . ?
La2 O3 2.529(5) . ?
La2 O12 2.557(5) . ?
La2 O20 2.630(5) . ?
La2 O14 2.529(6) . ?
La2 O16 2.547(5) . ?
La2 O18 2.540(5) . ?
La2 N2 2.739(6) . ?
La2 N6 2.798(6) . ?
La2 C1 2.978(7) . ?
La2 C3 3.037(8) . ?
La3 K4 4.5192(5) . ?
La3 O22 2.570(5) . ?
La3 O21 2.591(5) . ?
La3 O24 2.494(6) . ?
La3 O26 2.482(5) . ?
La3 N1 2.771(6) . ?
La3 O30 2.578(6) . ?
La3 O28 2.512(5) . ?
La3 N3 2.755(6) . ?
La3 O29 2.496(6) . ?
K1 K2 4.216(2) 2_645 ?
K1 O1 2.783(6) . ?
K1 O6 2.996(5) . ?
K1 O12 2.847(6) . ?
K1 O14 2.763(5) . ?
K1 O4 2.730(5) . ?
K1 O3W 2.902(6) . ?
K1 O2W 2.768(6) . ?
K1 C1 3.497(7) . ?
K1 C9 3.334(7) . ?
K2 K3 4.235(3) 2_655 ?
K2 O6 2.733(5) 2_655 ?
K2 O12 2.746(5) 2_655 ?
K2 O23 2.833(6) 2_655 ?
K2 O20 2.796(6) 2_655 ?
K2 O9 2.729(6) 1_565 ?
K2 O31 2.707(6) . ?
K2 O6W 3.315(7) . ?
K2 C9 3.536(8) 2_655 ?
K2 C15 3.521(8) 2_655 ?
K3 K5 4.212(3) 2_645 ?
K3 O13 2.712(6) . ?
K3 O9 2.716(6) 2_655 ?
K3 O6W 2.760(7) 2_645 ?
K3 O4W 2.713(7) . ?
K3 O5W 2.648(7) . ?
K3 O10W 2.773(9) . ?
K3 O9W 2.74(2) . ?
K4 O18 3.162(5) 3_666 ?
K4 O18 3.162(5) . ?
K4 O26 2.835(5) . ?
K4 O26 2.835(5) 3_666 ?
K4 O30 3.057(6) . ?
K4 O30 3.057(6) 3_666 ?
K4 O19 2.717(6) . ?
K4 O19 2.717(6) 3_666 ?
K4 O27 3.082(6) . ?
K4 O27 3.082(6) 3_666 ?
K4 C29 3.221(8) . ?
K4 C29 3.221(8) 3_666 ?
K5 O7W 2.653(6) . ?
K5 O6W 2.948(7) . ?
K5 O4W 2.774(8) 2_655 ?
K5 O27 2.991(7) . ?
K5 K6 3.812(7) 4_565 ?
K5 O1W 2.781(8) 4_565 ?
K5 O8W 2.669(13) . ?
K5 O11W 2.947(18) . ?
K5 O17 3.310(19) . ?
K5 H11W 2.91(13) . ?
O1 C1 1.303(8) . ?
O22 C2 1.283(9) . ?
O2 C1 1.272(8) . ?
O6 C15 1.259(9) . ?
O21 C3 1.279(8) . ?
O3 C1 1.280(9) . ?
O12 C9 1.271(9) . ?
O8 C7 1.285(9) . ?
O23 C2 1.239(9) . ?
O20 C3 1.267(9) . ?
O14 C27 1.258(9) . ?
O16 C10 1.273(9) . ?
O18 C23 1.253(9) . ?
O24 C25 1.258(11) . ?
O4 C21 1.270(9) . ?
O13 C9 1.243(9) . ?
O10 C19 1.270(9) . ?
O26 C29 1.253(10) . ?
O15 C27 1.262(10) . ?
N1 C5 1.474(9) . ?
N1 C8 1.480(10) . ?
N1 C14 1.469(10) . ?
O7 C15 1.248(9) . ?
O7 K6 2.777(8) 3_756 ?
O9 C7 1.230(9) . ?
O3W H3W 0.9329 . ?
O28 H28A 0.8698 . ?
O28 H28B 0.8711 . ?
O19 C23 1.261(9) . ?
O5 C21 1.246(10) . ?
O5 K6 2.680(8) . ?
N2 C11 1.478(10) . ?
N2 C18 1.485(10) . ?
N2 C31 1.468(10) . ?
O2W H2WA 0.8530 . ?
O2W H2WB 0.8537 . ?
N3 C16 1.503(9) . ?
N3 C17 1.479(9) . ?
N3 C28 1.475(10) . ?
N4 C6 1.489(9) . ?
N4 C12 1.466(9) . ?
N4 C22 1.475(10) . ?
N5 C13 1.476(10) . ?
N5 C24 1.458(10) . ?
N5 C30 1.486(10) . ?
N6 C4 1.460(9) . ?
N6 C20 1.483(9) . ?
N6 C26 1.471(10) . ?
O7W H7WA 0.8505 . ?
O7W H7WB 0.8497 . ?
C2 C5 1.506(11) . ?
O29 H29A 0.8496 . ?
O29 H29B 0.8483 . ?
C3 C8 1.498(11) . ?
O11 C19 1.265(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C9 1.494(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
O31 C10 1.240(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C30 1.527(11) . ?
C7 C22 1.525(11) . ?
O27 C29 1.245(9) . ?
C8 H8A 0.9800 . ?
C8 K6 3.465(11) 4_565 ?
C8 H8B 0.79(7) . ?
O5W H5WA 0.8493 . ?
O5W H5WB 0.8511 . ?
C10 C26 1.518(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C23 1.509(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C15 1.512(10) . ?
C13 H13 0.9800 . ?
C13 C21 1.551(11) . ?
C13 K6 3.499(10) . ?
C14 C16 1.533(11) . ?
C14 K6 3.519(11) 4_565 ?
C14 H14A 0.94(7) . ?
C14 H14B 0.88(7) . ?
C16 H16A 0.9800 . ?
C16 K6 3.117(10) 4_565 ?
C16 H16B 0.94(7) . ?
O25 C25 1.252(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C29 1.509(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C20 1.515(11) . ?
C19 C24 1.538(11) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 K6 3.497(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C28 1.511(12) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C31 1.522(11) . ?
C28 H28C 0.9700 . ?
C28 H28D 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
K6 O1W 2.691(10) . ?
O10W O9W 1.52(2) . ?
O11W H11W 1.01(9) . ?
O17 H11W 0.897(18) . ?

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 O22 75.44(16) . . ?
O1 La1 O23 79.25(16) . . ?
O1 La1 N4 133.45(17) . . ?
O1 La1 N5 130.93(18) . . ?
O1 La1 C1 26.03(17) . . ?
O1 La1 C2 78.09(19) . . ?
O22 La1 N4 130.79(18) . . ?
O22 La1 N5 132.99(17) . . ?
O22 La1 C1 72.95(18) . . ?
O22 La1 C2 24.92(17) . . ?
O2 La1 O1 50.91(15) . . ?
O2 La1 O22 78.51(17) . . ?
O2 La1 O6 118.03(17) . . ?
O2 La1 O8 135.35(17) . . ?
O2 La1 O23 115.94(17) . . ?
O2 La1 O4 74.43(18) . . ?
O2 La1 O10 66.81(17) . . ?
O2 La1 N4 149.90(19) . . ?
O2 La1 N5 91.23(18) . . ?
O2 La1 C1 25.13(17) . . ?
O2 La1 C2 99.14(19) . . ?
O6 La1 O1 73.16(15) . . ?
O6 La1 O22 114.40(16) . . ?
O6 La1 O23 69.66(16) . . ?
O6 La1 N4 61.21(17) . . ?
O6 La1 N5 110.91(17) . . ?
O6 La1 C1 97.34(18) . . ?
O6 La1 C2 92.35(18) . . ?
O8 La1 O1 147.04(17) . . ?
O8 La1 O22 75.46(16) . . ?
O8 La1 O6 105.66(16) . . ?
O8 La1 O23 70.00(17) . . ?
O8 La1 O4 134.09(17) . . ?
O8 La1 O10 71.13(17) . . ?
O8 La1 N4 61.41(18) . . ?
O8 La1 N5 81.08(18) . . ?
O8 La1 C1 146.50(18) . . ?
O8 La1 C2 69.00(19) . . ?
O23 La1 O22 48.67(15) . . ?
O23 La1 N4 92.58(18) . . ?
O23 La1 N5 149.53(18) . . ?
O23 La1 C1 96.52(18) . . ?
O23 La1 C2 23.91(17) . . ?
O4 La1 O1 77.26(17) . . ?
O4 La1 O22 149.84(17) . . ?
O4 La1 O6 68.71(17) . . ?
O4 La1 O23 136.50(17) . . ?
O4 La1 N4 78.21(19) . . ?
O4 La1 N5 61.30(18) . . ?
O4 La1 C1 76.90(19) . . ?
O4 La1 C2 152.40(19) . . ?
O10 La1 O1 113.98(16) . . ?
O10 La1 O22 72.87(16) . . ?
O10 La1 O6 171.47(16) . . ?
O10 La1 O23 115.41(17) . . ?
O10 La1 O4 107.51(18) . . ?
O10 La1 N4 110.89(17) . . ?
O10 La1 N5 61.09(18) . . ?
O10 La1 C1 89.01(18) . . ?
O10 La1 C2 93.74(19) . . ?
N4 La1 N5 64.37(18) . . ?
N4 La1 C1 151.89(19) . . ?
N4 La1 C2 110.94(19) . . ?
N5 La1 C1 113.22(19) . . ?
N5 La1 C2 146.3(2) . . ?
C1 La1 C2 86.3(2) . . ?
O1 La2 O21 72.13(16) . . ?
O1 La2 N2 131.24(18) . . ?
O1 La2 N6 131.11(17) . . ?
O1 La2 C1 25.94(17) . . ?
O1 La2 C3 76.29(18) . . ?
O21 La2 N2 134.39(18) . . ?
O21 La2 N6 135.48(17) . . ?
O21 La2 C1 69.93(18) . . ?
O21 La2 C3 24.88(17) . . ?
O3 La2 O1 51.10(15) . . ?
O3 La2 O21 74.10(17) . . ?
O3 La2 O12 116.54(17) . . ?
O3 La2 O20 114.27(17) . . ?
O3 La2 O14 72.93(18) . . ?
O3 La2 O16 136.52(17) . . ?
O3 La2 O18 68.84(17) . . ?
O3 La2 N2 92.31(18) . . ?
O3 La2 N6 150.17(18) . . ?
O3 La2 C1 25.22(18) . . ?
O3 La2 C3 95.74(18) . . ?
O12 La2 O1 70.99(16) . . ?
O12 La2 O21 113.80(16) . . ?
O12 La2 O20 71.00(17) . . ?
O12 La2 N2 111.23(18) . . ?
O12 La2 N6 61.05(17) . . ?
O12 La2 C1 94.75(18) . . ?
O12 La2 C3 93.36(19) . . ?
O20 La2 O1 78.88(16) . . ?
O20 La2 O21 49.20(15) . . ?
O20 La2 N2 149.62(18) . . ?
O20 La2 N6 93.57(17) . . ?
O20 La2 C1 96.27(18) . . ?
O20 La2 C3 24.50(17) . . ?
O14 La2 O1 76.41(17) . . ?
O14 La2 O21 144.14(17) . . ?
O14 La2 O12 70.20(17) . . ?
O14 La2 O20 138.96(17) . . ?
O14 La2 O16 133.35(17) . . ?
O14 La2 O18 107.14(18) . . ?
O14 La2 N2 60.85(18) . . ?
O14 La2 N6 79.06(18) . . ?
O14 La2 C1 74.24(19) . . ?
O14 La2 C3 151.55(18) . . ?
O16 La2 O1 148.52(17) . . ?
O16 La2 O21 81.41(17) . . ?
O16 La2 O12 106.04(17) . . ?
O16 La2 O20 70.89(17) . . ?
O16 La2 N2 79.76(19) . . ?
O16 La2 N6 61.07(17) . . ?
O16 La2 C1 149.67(19) . . ?
O16 La2 C3 72.58(18) . . ?
O18 La2 O1 116.25(16) . . ?
O18 La2 O21 73.02(17) . . ?
O18 La2 O12 171.90(17) . . ?
O18 La2 O20 113.08(18) . . ?
O18 La2 O16 69.90(17) . . ?
O18 La2 N2 61.55(19) . . ?
O18 La2 N6 111.14(18) . . ?
O18 La2 C1 91.78(19) . . ?
O18 La2 C3 92.04(19) . . ?
N2 La2 N6 64.63(18) . . ?
N2 La2 C1 113.35(19) . . ?
N2 La2 C3 147.2(2) . . ?
N6 La2 C1 149.01(19) . . ?
N6 La2 C3 113.93(19) . . ?
C1 La2 C3 84.58(19) . . ?
O22 La3 K4 138.12(12) . . ?
O22 La3 O21 70.37(16) . . ?
O22 La3 N1 64.93(17) . . ?
O22 La3 O30 104.55(18) . . ?
O22 La3 N3 124.60(17) . . ?
O21 La3 K4 76.98(11) . . ?
O21 La3 N1 64.23(17) . . ?
O21 La3 N3 109.60(17) . . ?
O24 La3 K4 143.25(13) . . ?
O24 La3 O22 78.23(18) . . ?
O24 La3 O21 133.77(17) . . ?
O24 La3 N1 72.10(17) . . ?
O24 La3 O30 146.99(19) . . ?
O24 La3 O28 76.70(18) . . ?
O24 La3 N3 62.86(19) . . ?
O24 La3 O29 74.6(2) . . ?
O26 La3 K4 34.24(13) . . ?
O26 La3 O22 142.96(17) . . ?
O26 La3 O21 73.58(17) . . ?
O26 La3 O24 123.72(19) . . ?
O26 La3 N1 91.96(17) . . ?
O26 La3 O30 73.70(19) . . ?
O26 La3 O28 79.50(18) . . ?
O26 La3 N3 61.32(18) . . ?
O26 La3 O29 139.92(19) . . ?
N1 La3 K4 122.04(12) . . ?
O30 La3 K4 40.47(14) . . ?
O30 La3 O21 75.34(17) . . ?
O30 La3 N1 139.50(18) . . ?
O30 La3 N3 129.76(19) . . ?
O28 La3 K4 70.63(13) . . ?
O28 La3 O22 137.38(17) . . ?
O28 La3 O21 147.61(17) . . ?
O28 La3 N1 135.31(19) . . ?
O28 La3 O30 80.13(19) . . ?
O28 La3 N3 71.16(18) . . ?
N3 La3 K4 90.46(12) . . ?
N3 La3 N1 66.43(18) . . ?
O29 La3 K4 108.53(15) . . ?
O29 La3 O22 70.09(17) . . ?
O29 La3 O21 122.04(19) . . ?
O29 La3 N1 128.06(19) . . ?
O29 La3 O30 75.6(2) . . ?
O29 La3 O28 70.32(19) . . ?
O29 La3 N3 127.5(2) . . ?
La1 K1 K2 62.88(3) . 2_645 ?
La2 K1 La1 79.66(3) . . ?
La2 K1 K2 62.71(3) . 2_645 ?
O1 K1 La1 39.78(11) . . ?
O1 K1 La2 40.26(11) . . ?
O1 K1 K2 57.73(11) . 2_645 ?
O1 K1 O6 64.83(15) . . ?
O1 K1 O12 64.73(15) . . ?
O1 K1 O3W 135.01(17) . . ?
O1 K1 C1 20.13(15) . . ?
O1 K1 C9 86.37(18) . . ?
O6 K1 La1 39.41(10) . . ?
O6 K1 La2 93.01(11) . . ?
O6 K1 K2 40.24(10) . 2_645 ?
O6 K1 C1 79.66(16) . . ?
O6 K1 C9 92.90(17) . . ?
O12 K1 La1 92.80(12) . . ?
O12 K1 La2 38.85(11) . . ?
O12 K1 K2 40.17(11) . 2_645 ?
O12 K1 O6 80.36(15) . . ?
O12 K1 O3W 84.68(16) . . ?
O12 K1 C1 79.38(16) . . ?
O12 K1 C9 21.97(17) . . ?
O14 K1 La1 108.09(13) . . ?
O14 K1 La2 38.02(12) . . ?
O14 K1 K2 98.22(12) . 2_645 ?
O14 K1 O1 70.32(16) . . ?
O14 K1 O6 130.89(16) . . ?
O14 K1 O12 62.82(15) . . ?
O14 K1 O3W 125.04(17) . . ?
O14 K1 O2W 78.11(17) . . ?
O14 K1 C1 63.27(17) . . ?
O14 K1 C9 64.80(17) . . ?
O4 K1 La1 37.50(12) . . ?
O4 K1 La2 110.22(13) . . ?
O4 K1 K2 96.42(13) . 2_645 ?
O4 K1 O1 71.30(16) . . ?
O4 K1 O6 60.25(15) . . ?
O4 K1 O12 130.29(17) . . ?
O4 K1 O14 121.81(17) . . ?
O4 K1 O3W 113.07(18) . . ?
O4 K1 O2W 82.70(17) . . ?
O4 K1 C1 65.55(17) . . ?
O4 K1 C9 150.29(19) . . ?
O3W K1 La1 117.09(13) . . ?
O3W K1 La2 123.24(13) . . ?
O3W K1 K2 77.50(12) . 2_645 ?
O3W K1 O6 78.71(16) . . ?
O3W K1 C1 154.95(18) . . ?
O3W K1 C9 69.41(18) . . ?
O2W K1 La1 114.66(13) . . ?
O2W K1 La2 112.82(14) . . ?
O2W K1 K2 174.89(14) . 2_645 ?
O2W K1 O1 117.37(17) . . ?
O2W K1 O6 140.80(17) . . ?
O2W K1 O12 137.96(17) . . ?
O2W K1 O3W 107.50(18) . . ?
O2W K1 C1 97.24(18) . . ?
O2W K1 C9 125.89(19) . . ?
C1 K1 La1 45.46(12) . . ?
C1 K1 La2 45.77(12) . . ?
C1 K1 K2 77.86(12) . 2_645 ?
C9 K1 La1 113.55(14) . . ?
C9 K1 La2 54.90(14) . . ?
C9 K1 K2 54.35(14) . 2_645 ?
C9 K1 C1 99.32(18) . . ?
K1 K2 La2 56.73(3) 2_655 2_655 ?
K1 K2 K3 86.84(5) 2_655 2_655 ?
K3 K2 La2 102.82(4) 2_655 2_655 ?
O6 K2 La2 91.59(11) 2_655 2_655 ?
O6 K2 K1 45.09(11) 2_655 2_655 ?
O6 K2 K3 106.99(12) 2_655 2_655 ?
O6 K2 O12 87.02(16) 2_655 2_655 ?
O6 K2 O23 65.09(16) 2_655 2_655 ?
O6 K2 O20 117.03(16) 2_655 2_655 ?
O6 K2 O6W 82.41(17) 2_655 . ?
O6 K2 C9 93.35(17) 2_655 2_655 ?
O6 K2 C15 18.21(16) 2_655 2_655 ?
O12 K2 La2 34.33(11) 2_655 2_655 ?
O12 K2 K1 41.99(11) 2_655 2_655 ?
O12 K2 K3 71.75(12) 2_655 2_655 ?
O12 K2 O23 115.67(16) 2_655 2_655 ?
O12 K2 O20 65.87(16) 2_655 2_655 ?
O12 K2 O6W 102.10(17) 2_655 . ?
O12 K2 C9 18.38(16) 2_655 2_655 ?
O12 K2 C15 94.52(17) 2_655 2_655 ?
O23 K2 La2 87.17(11) 2_655 2_655 ?
O23 K2 K1 92.87(12) 2_655 2_655 ?
O23 K2 K3 167.72(12) 2_655 2_655 ?
O23 K2 O6W 127.16(17) 2_655 . ?
O23 K2 C9 133.74(17) 2_655 2_655 ?
O23 K2 C15 76.39(17) 2_655 2_655 ?
O20 K2 La2 36.21(11) 2_655 2_655 ?
O20 K2 K1 92.25(12) 2_655 2_655 ?
O20 K2 K3 115.08(12) 2_655 2_655 ?
O20 K2 O23 77.20(16) 2_655 2_655 ?
O20 K2 O6W 155.07(17) 2_655 . ?
O20 K2 C9 77.95(17) 2_655 2_655 ?
O20 K2 C15 135.15(17) 2_655 2_655 ?
O9 K2 La2 94.48(15) 1_565 2_655 ?
O9 K2 K1 114.00(15) 1_565 2_655 ?
O9 K2 K3 38.83(13) 1_565 2_655 ?
O9 K2 O6 145.72(18) 1_565 2_655 ?
O9 K2 O12 79.45(18) 1_565 2_655 ?
O9 K2 O23 148.83(18) 1_565 2_655 ?
O9 K2 O20 85.87(17) 1_565 2_655 ?
O9 K2 O6W 70.09(18) 1_565 . ?
O9 K2 C9 65.36(18) 1_565 2_655 ?
O9 K2 C15 131.85(19) 1_565 2_655 ?
O31 K2 La2 170.03(16) . 2_655 ?
O31 K2 K1 129.23(18) . 2_655 ?
O31 K2 K3 86.09(15) . 2_655 ?
O31 K2 O6 90.0(2) . 2_655 ?
O31 K2 O12 155.6(2) . 2_655 ?
O31 K2 O23 84.60(19) . 2_655 ?
O31 K2 O20 135.6(2) . 2_655 ?
O31 K2 O9 89.7(2) . 1_565 ?
O31 K2 O6W 53.55(19) . . ?
O31 K2 C9 138.4(2) . 2_655 ?
O31 K2 C15 76.5(2) . 2_655 ?
O6W K2 La2 136.42(13) . 2_655 ?
O6W K2 K1 91.68(13) . 2_655 ?
O6W K2 K3 40.65(12) . 2_655 ?
O6W K2 C9 85.86(18) . 2_655 ?
O6W K2 C15 64.61(18) . 2_655 ?
C9 K2 La2 51.28(13) 2_655 2_655 ?
C9 K2 K1 50.01(12) 2_655 2_655 ?
C9 K2 K3 53.37(13) 2_655 2_655 ?
C15 K2 La2 106.98(13) 2_655 2_655 ?
C15 K2 K1 53.92(13) 2_655 2_655 ?
C15 K2 K3 93.67(14) 2_655 2_655 ?
C15 K2 C9 95.37(18) 2_655 2_655 ?
K5 K3 K2 95.43(6) 2_645 2_645 ?
O13 K3 K2 60.96(13) . 2_645 ?
O13 K3 K5 121.75(14) . 2_645 ?
O13 K3 O9 81.04(19) . 2_655 ?
O13 K3 O6W 91.4(2) . 2_645 ?
O13 K3 O4W 113.0(2) . . ?
O13 K3 O10W 145.9(2) . . ?
O13 K3 O9W 157.1(4) . . ?
O9 K3 K2 39.05(12) 2_655 2_645 ?
O9 K3 K5 114.43(16) 2_655 2_645 ?
O9 K3 O6W 79.5(2) 2_655 2_645 ?
O9 K3 O10W 85.3(2) 2_655 . ?
O9 K3 O9W 76.1(4) 2_655 . ?
O6W K3 K2 51.48(15) 2_645 2_645 ?
O6W K3 K5 44.20(15) 2_645 2_645 ?
O6W K3 O10W 116.7(2) 2_645 . ?
O4W K3 K2 128.26(17) . 2_645 ?
O4W K3 K5 40.38(16) . 2_645 ?
O4W K3 O9 154.7(2) . 2_655 ?
O4W K3 O6W 79.2(2) . 2_645 ?
O4W K3 O10W 92.2(2) . . ?
O4W K3 O9W 88.5(4) . . ?
O5W K3 K2 136.25(18) . 2_645 ?
O5W K3 K5 126.31(19) . 2_645 ?
O5W K3 O13 83.6(2) . . ?
O5W K3 O9 115.9(2) . 2_655 ?
O5W K3 O6W 162.5(2) . 2_645 ?
O5W K3 O4W 87.4(2) . . ?
O5W K3 O10W 74.6(2) . . ?
O5W K3 O9W 106.1(5) . . ?
O10W K3 K2 120.98(19) . 2_645 ?
O10W K3 K5 92.40(18) . 2_645 ?
O9W K3 K2 100.0(4) . 2_645 ?
O9W K3 K5 69.5(4) . 2_645 ?
O9W K3 O6W 84.9(5) . 2_645 ?
O9W K3 O10W 31.9(4) . . ?
O18 K4 O18 180.0 3_666 . ?
O18 K4 C29 82.14(18) . 3_666 ?
O18 K4 C29 97.86(18) 3_666 3_666 ?
O18 K4 C29 97.86(18) . . ?
O18 K4 C29 82.14(18) 3_666 . ?
O26 K4 O18 101.50(15) . 3_666 ?
O26 K4 O18 78.50(15) . . ?
O26 K4 O18 78.51(15) 3_666 3_666 ?
O26 K4 O18 101.49(15) 3_666 . ?
O26 K4 O26 180.0 3_666 . ?
O26 K4 O30 61.89(16) . . ?
O26 K4 O30 118.11(16) 3_666 . ?
O26 K4 O30 61.89(16) 3_666 3_666 ?
O26 K4 O30 118.11(16) . 3_666 ?
O26 K4 O27 136.41(16) 3_666 . ?
O26 K4 O27 136.41(16) . 3_666 ?
O26 K4 O27 43.59(16) . . ?
O26 K4 O27 43.59(16) 3_666 3_666 ?
O26 K4 C29 22.74(18) . . ?
O26 K4 C29 157.26(18) . 3_666 ?
O26 K4 C29 22.74(18) 3_666 3_666 ?
O26 K4 C29 157.26(18) 3_666 . ?
O30 K4 O18 118.95(15) . 3_666 ?
O30 K4 O18 61.05(15) 3_666 3_666 ?
O30 K4 O18 118.95(15) 3_666 . ?
O30 K4 O18 61.05(15) . . ?
O30 K4 O30 180.0(2) 3_666 . ?
O30 K4 O27 104.41(16) . . ?
O30 K4 O27 75.59(16) 3_666 . ?
O30 K4 O27 104.41(16) 3_666 3_666 ?
O30 K4 O27 75.59(16) . 3_666 ?
O30 K4 C29 98.17(18) 3_666 . ?
O30 K4 C29 98.17(18) . 3_666 ?
O30 K4 C29 81.83(18) 3_666 3_666 ?
O30 K4 C29 81.83(18) . . ?
O19 K4 O18 136.41(15) 3_666 . ?
O19 K4 O18 43.59(15) . . ?
O19 K4 O18 136.41(15) . 3_666 ?
O19 K4 O18 43.59(15) 3_666 3_666 ?
O19 K4 O26 74.14(17) 3_666 . ?
O19 K4 O26 105.86(17) 3_666 3_666 ?
O19 K4 O26 74.14(17) . 3_666 ?
O19 K4 O26 105.86(17) . . ?
O19 K4 O30 76.18(16) 3_666 . ?
O19 K4 O30 76.18(16) . 3_666 ?
O19 K4 O30 103.82(16) . . ?
O19 K4 O30 103.82(16) 3_666 3_666 ?
O19 K4 O19 180.0 3_666 . ?
O19 K4 O27 74.11(18) . 3_666 ?
O19 K4 O27 105.89(18) 3_666 3_666 ?
O19 K4 O27 74.11(18) 3_666 . ?
O19 K4 O27 105.89(18) . . ?
O19 K4 C29 113.60(19) 3_666 3_666 ?
O19 K4 C29 113.60(19) . . ?
O19 K4 C29 66.40(19) . 3_666 ?
O19 K4 C29 66.40(19) 3_666 . ?
O27 K4 O18 72.68(16) . 3_666 ?
O27 K4 O18 72.68(16) 3_666 . ?
O27 K4 O18 107.32(16) . . ?
O27 K4 O18 107.32(16) 3_666 3_666 ?
O27 K4 O27 180.0 3_666 . ?
O27 K4 C29 157.36(17) 3_666 . ?
O27 K4 C29 22.64(17) . . ?
O27 K4 C29 22.64(17) 3_666 3_666 ?
O27 K4 C29 157.36(17) . 3_666 ?
C29 K4 C29 180.0(3) . 3_666 ?
K3 K5 K4 134.45(7) 2_655 . ?
K3 K5 H11W 138.4(10) 2_655 . ?
K4 K5 H11W 60.3(16) . . ?
O7W K5 K3 109.02(15) . 2_655 ?
O7W K5 K4 53.83(14) . . ?
O7W K5 O6W 72.13(19) . . ?
O7W K5 O4W 147.1(2) . 2_655 ?
O7W K5 O27 71.04(18) . . ?
O7W K5 K6 66.40(19) . 4_565 ?
O7W K5 O1W 108.7(2) . 4_565 ?
O7W K5 O8W 76.9(3) . . ?
O7W K5 O11W 124.9(3) . . ?
O7W K5 O17 121.7(4) . . ?
O7W K5 H11W 107.8(10) . . ?
O6W K5 K3 40.75(14) . 2_655 ?
O6W K5 K4 118.68(15) . . ?
O6W K5 O27 142.9(2) . . ?
O6W K5 K6 69.60(17) . 4_565 ?
O6W K5 O17 164.4(3) . . ?
O6W K5 H11W 178(2) . . ?
O4W K5 K3 39.33(16) 2_655 2_655 ?
O4W K5 K4 148.76(17) 2_655 . ?
O4W K5 O6W 75.0(2) 2_655 . ?
O4W K5 O27 141.9(2) 2_655 . ?
O4W K5 K6 104.10(19) 2_655 4_565 ?
O4W K5 O1W 76.8(2) 2_655 4_565 ?
O4W K5 O11W 87.9(4) 2_655 . ?
O4W K5 O17 90.6(4) 2_655 . ?
O4W K5 H11W 104.9(9) 2_655 . ?
O27 K5 K3 167.74(15) . 2_655 ?
O27 K5 K4 35.43(13) . . ?
O27 K5 K6 91.47(16) . 4_565 ?
O27 K5 O17 52.1(3) . . ?
O27 K5 H11W 37.3(8) . . ?
K6 K5 K3 99.79(10) 4_565 2_655 ?
K6 K5 K4 107.02(10) 4_565 . ?
K6 K5 H11W 112(2) 4_565 . ?
O1W K5 K3 99.85(16) 4_565 2_655 ?
O1W K5 K4 125.14(17) 4_565 . ?
O1W K5 O6W 95.9(2) 4_565 . ?
O1W K5 O27 91.5(2) 4_565 . ?
O1W K5 K6 44.87(18) 4_565 4_565 ?
O1W K5 O11W 71.8(3) 4_565 . ?
O1W K5 O17 86.5(4) 4_565 . ?
O1W K5 H11W 86(2) 4_565 . ?
O8W K5 K3 87.4(3) . 2_655 ?
O8W K5 K4 49.7(3) . . ?
O8W K5 O6W 95.4(3) . . ?
O8W K5 O4W 104.1(3) . 2_655 ?
O8W K5 O27 80.7(3) . . ?
O8W K5 K6 143.0(3) . 4_565 ?
O8W K5 O1W 168.5(3) . 4_565 ?
O8W K5 O11W 96.7(4) . . ?
O8W K5 O17 82.0(5) . . ?
O8W K5 H11W 83(2) . . ?
O11W K5 K3 125.5(3) . 2_655 ?
O11W K5 K4 80.2(3) . . ?
O11W K5 O6W 161.0(3) . . ?
O11W K5 O27 54.1(3) . . ?
O11W K5 K6 107.7(3) . 4_565 ?
O11W K5 H11W 19.9(16) . . ?
O17 K5 K4 71.1(4) . . ?
O17 K5 H11W 14.9(9) . . ?
La1 O1 La2 162.6(2) . . ?
La1 O1 K1 97.45(17) . . ?
La2 O1 K1 96.67(17) . . ?
C1 O1 La1 92.0(4) . . ?
C1 O1 La2 91.9(4) . . ?
C1 O1 K1 112.6(4) . . ?
La3 O22 La1 141.6(2) . . ?
C2 O22 La1 92.8(4) . . ?
C2 O22 La3 120.2(4) . . ?
C1 O2 La1 97.6(4) . . ?
La1 O6 K1 93.20(15) . . ?
La1 O6 K2 108.70(18) . 2_645 ?
K2 O6 K1 94.67(15) 2_645 . ?
C15 O6 La1 125.7(5) . . ?
C15 O6 K1 106.4(5) . . ?
C15 O6 K2 119.1(5) . 2_645 ?
La3 O21 La2 144.3(2) . . ?
C3 O21 La2 91.6(4) . . ?
C3 O21 La3 121.1(5) . . ?
C1 O3 La2 97.4(4) . . ?
La2 O12 K1 96.86(16) . . ?
La2 O12 K2 108.41(19) . 2_645 ?
K2 O12 K1 97.83(17) 2_645 . ?
C9 O12 La2 126.0(5) . . ?
C9 O12 K1 101.1(5) . . ?
C9 O12 K2 118.7(5) . 2_645 ?
C7 O8 La1 121.6(5) . . ?
La1 O23 K2 103.73(18) . 2_645 ?
C2 O23 La1 95.6(5) . . ?
C2 O23 K2 130.3(5) . 2_645 ?
La2 O20 K2 104.90(19) . 2_645 ?
C3 O20 La2 96.1(4) . . ?
C3 O20 K2 127.0(4) . 2_645 ?
La2 O14 K1 99.69(18) . . ?
C27 O14 La2 116.0(5) . . ?
C27 O14 K1 130.1(5) . . ?
C10 O16 La2 122.9(5) . . ?
La2 O18 K4 151.3(2) . . ?
C23 O18 La2 123.6(5) . . ?
C23 O18 K4 84.0(5) . . ?
C25 O24 La3 127.4(5) . . ?
La1 O4 K1 101.31(18) . . ?
C21 O4 La1 117.7(5) . . ?
C21 O4 K1 124.5(5) . . ?
C9 O13 K3 122.9(5) . . ?
C19 O10 La1 127.7(5) . . ?
La3 O26 K4 116.2(2) . . ?
C29 O26 La3 128.1(5) . . ?
C29 O26 K4 96.2(5) . . ?
C5 N1 La3 106.5(4) . . ?
C5 N1 C8 108.1(6) . . ?
C8 N1 La3 109.0(4) . . ?
C14 N1 La3 111.1(4) . . ?
C14 N1 C5 111.0(6) . . ?
C14 N1 C8 111.0(6) . . ?
C15 O7 K6 124.3(5) . 3_756 ?
La3 O30 K4 106.3(2) . . ?
K3 O9 K2 102.12(19) 2_645 1_545 ?
C7 O9 K2 127.1(5) . 1_545 ?
C7 O9 K3 126.0(5) . 2_645 ?
K1 O3W H3W 112.3 . . ?
La3 O28 H28A 110.3 . . ?
La3 O28 H28B 110.1 . . ?
H28A O28 H28B 103.5 . . ?
C23 O19 K4 104.9(5) . . ?
C21 O5 K6 121.5(5) . . ?
C11 N2 La2 111.2(5) . . ?
C11 N2 C18 109.9(6) . . ?
C18 N2 La2 113.0(4) . . ?
C31 N2 La2 102.4(4) . . ?
C31 N2 C11 109.8(6) . . ?
C31 N2 C18 110.4(7) . . ?
K1 O2W H2WA 109.5 . . ?
K1 O2W H2WB 109.4 . . ?
H2WA O2W H2WB 104.3 . . ?
C16 N3 La3 108.1(4) . . ?
C17 N3 La3 108.8(5) . . ?
C17 N3 C16 106.8(6) . . ?
C28 N3 La3 110.4(5) . . ?
C28 N3 C16 111.6(6) . . ?
C28 N3 C17 111.1(6) . . ?
C6 N4 La1 113.6(4) . . ?
C12 N4 La1 111.5(4) . . ?
C12 N4 C6 110.1(6) . . ?
C12 N4 C22 109.1(6) . . ?
C22 N4 La1 103.0(4) . . ?
C22 N4 C6 109.3(6) . . ?
C13 N5 La1 103.4(4) . . ?
C13 N5 C30 108.5(6) . . ?
C24 N5 La1 112.7(5) . . ?
C24 N5 C13 109.2(6) . . ?
C24 N5 C30 109.9(6) . . ?
C30 N5 La1 112.8(4) . . ?
C4 N6 La2 110.6(4) . . ?
C4 N6 C20 111.4(6) . . ?
C4 N6 C26 110.8(6) . . ?
C20 N6 La2 111.8(4) . . ?
C26 N6 La2 102.9(4) . . ?
C26 N6 C20 109.0(6) . . ?
La1 C1 La2 121.8(2) . . ?
La1 C1 K1 77.41(17) . . ?
La2 C1 K1 76.92(16) . . ?
O1 C1 La1 62.0(4) . . ?
O1 C1 La2 62.1(4) . . ?
O1 C1 K1 47.3(4) . . ?
O2 C1 La1 57.2(4) . . ?
O2 C1 La2 174.3(6) . . ?
O2 C1 K1 107.7(5) . . ?
O2 C1 O1 118.4(7) . . ?
O2 C1 O3 122.4(7) . . ?
O3 C1 La1 169.7(5) . . ?
O3 C1 La2 57.4(4) . . ?
O3 C1 K1 111.2(5) . . ?
O3 C1 O1 119.2(6) . . ?
K5 O7W H7WA 126.7 . . ?
K5 O7W H7WB 125.3 . . ?
H7WA O7W H7WB 104.5 . . ?
O22 C2 La1 62.2(4) . . ?
O22 C2 C5 116.3(6) . . ?
O23 C2 La1 60.4(4) . . ?
O23 C2 O22 122.1(7) . . ?
O23 C2 C5 121.5(7) . . ?
C5 C2 La1 170.2(5) . . ?
La3 O29 H29A 124.9 . . ?
La3 O29 H29B 130.5 . . ?
H29A O29 H29B 104.6 . . ?
O21 C3 La2 63.5(4) . . ?
O21 C3 C8 118.3(7) . . ?
O20 C3 La2 59.4(4) . . ?
O20 C3 O21 122.2(7) . . ?
O20 C3 C8 119.4(7) . . ?
C8 C3 La2 168.7(5) . . ?
N6 C4 H4A 108.8 . . ?
N6 C4 H4B 108.8 . . ?
N6 C4 C9 113.8(6) . . ?
H4A C4 H4B 107.7 . . ?
C9 C4 H4A 108.8 . . ?
C9 C4 H4B 108.8 . . ?
N1 C5 C2 112.7(6) . . ?
N1 C5 H5A 109.0 . . ?
N1 C5 H5B 109.0 . . ?
C2 C5 H5A 109.0 . . ?
C2 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C10 O31 K2 148.8(6) . . ?
K3 O6W K2 87.88(19) 2_655 . ?
K3 O6W K5 95.1(2) 2_655 . ?
K5 O6W K2 172.3(3) . . ?
N4 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
N4 C6 C30 110.5(6) . . ?
H6A C6 H6B 108.1 . . ?
C30 C6 H6A 109.5 . . ?
C30 C6 H6B 109.5 . . ?
K3 O4W K5 100.3(2) . 2_645 ?
O8 C7 C22 115.3(7) . . ?
O9 C7 O8 125.6(8) . . ?
O9 C7 C22 119.0(7) . . ?
K5 O27 K4 110.3(2) . . ?
C29 O27 K4 85.0(5) . . ?
C29 O27 K5 115.8(5) . . ?
N1 C8 C3 112.9(6) . . ?
N1 C8 H8A 102.2 . . ?
N1 C8 K6 104.1(5) . 4_565 ?
N1 C8 H8B 98(6) . . ?
C3 C8 H8A 102.2 . . ?
C3 C8 K6 129.5(5) . 4_565 ?
C3 C8 H8B 110(5) . . ?
H8A C8 H8B 130.9 . . ?
K6 C8 H8A 102.2 4_565 . ?
K6 C8 H8B 29(5) 4_565 . ?
K1 C9 K2 75.64(16) . 2_645 ?
O12 C9 K1 56.9(4) . . ?
O12 C9 K2 42.9(4) . 2_645 ?
O12 C9 C4 118.6(7) . . ?
O13 C9 K1 86.0(5) . . ?
O13 C9 K2 90.6(5) . 2_645 ?
O13 C9 O12 123.0(7) . . ?
O13 C9 C4 118.2(7) . . ?
C4 C9 K1 126.5(5) . . ?
C4 C9 K2 142.4(5) . 2_645 ?
K3 O5W H5WA 118.6 . . ?
K3 O5W H5WB 118.6 . . ?
H5WA O5W H5WB 104.6 . . ?
O16 C10 C26 116.5(7) . . ?
O31 C10 O16 124.5(8) . . ?
O31 C10 C26 118.9(7) . . ?
N2 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
N2 C11 C23 112.7(6) . . ?
H11A C11 H11B 107.8 . . ?
C23 C11 H11A 109.1 . . ?
C23 C11 H11B 109.1 . . ?
N4 C12 H12A 109.1 . . ?
N4 C12 H12B 109.1 . . ?
N4 C12 C15 112.6(6) . . ?
H12A C12 H12B 107.8 . . ?
C15 C12 H12A 109.1 . . ?
C15 C12 H12B 109.1 . . ?
N5 C13 H13 99.2 . . ?
N5 C13 C21 111.4(6) . . ?
N5 C13 K6 158.0(5) . . ?
C21 C13 H13 99.2 . . ?
C21 C13 K6 77.1(4) . . ?
K6 C13 H13 99.2 . . ?
N1 C14 C16 111.1(6) . . ?
N1 C14 K6 102.1(5) . 4_565 ?
N1 C14 H14A 107(4) . . ?
N1 C14 H14B 107(5) . . ?
C16 C14 K6 62.3(4) . 4_565 ?
C16 C14 H14A 113(4) . . ?
C16 C14 H14B 108(5) . . ?
K6 C14 H14A 58(4) 4_565 . ?
K6 C14 H14B 151(5) 4_565 . ?
H14A C14 H14B 110(6) . . ?
O6 C15 K2 42.7(4) . 2_645 ?
O6 C15 C12 118.1(7) . . ?
O7 C15 K2 89.5(5) . 2_645 ?
O7 C15 O6 124.9(7) . . ?
O7 C15 C12 116.9(7) . . ?
C12 C15 K2 146.0(5) . 2_645 ?
N3 C16 C14 111.7(6) . . ?
N3 C16 H16A 98.1 . . ?
N3 C16 K6 149.0(5) . 4_565 ?
N3 C16 H16B 106(4) . . ?
C14 C16 H16A 98.1 . . ?
C14 C16 K6 91.9(5) . 4_565 ?
C14 C16 H16B 108(4) . . ?
H16A C16 H16B 134.4 . . ?
K6 C16 H16A 98.1 4_565 . ?
K6 C16 H16B 46(4) 4_565 . ?
N3 C17 H17A 109.2 . . ?
N3 C17 H17B 109.2 . . ?
N3 C17 C29 112.1(7) . . ?
H17A C17 H17B 107.9 . . ?
C29 C17 H17A 109.2 . . ?
C29 C17 H17B 109.2 . . ?
N2 C18 H18A 109.3 . . ?
N2 C18 H18B 109.3 . . ?
N2 C18 C20 111.5(6) . . ?
H18A C18 H18B 108.0 . . ?
C20 C18 H18A 109.3 . . ?
C20 C18 H18B 109.3 . . ?
O10 C19 C24 118.2(7) . . ?
O11 C19 O10 125.1(8) . . ?
O11 C19 C24 116.6(7) . . ?
N6 C20 C18 111.3(6) . . ?
N6 C20 H20A 109.4 . . ?
N6 C20 H20B 109.4 . . ?
C18 C20 H20A 109.4 . . ?
C18 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
O4 C21 C13 117.9(7) . . ?
O4 C21 K6 162.9(6) . . ?
O5 C21 O4 124.9(7) . . ?
O5 C21 C13 117.1(7) . . ?
O5 C21 K6 40.8(4) . . ?
C13 C21 K6 77.3(4) . . ?
N4 C22 C7 112.8(6) . . ?
N4 C22 H22A 109.0 . . ?
N4 C22 H22B 109.0 . . ?
C7 C22 H22A 109.0 . . ?
C7 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
O18 C23 K4 73.7(4) . . ?
O18 C23 O19 124.1(8) . . ?
O18 C23 C11 119.1(7) . . ?
O19 C23 K4 53.2(4) . . ?
O19 C23 C11 116.7(7) . . ?
C11 C23 K4 161.1(5) . . ?
N5 C24 C19 110.4(6) . . ?
N5 C24 H24A 109.6 . . ?
N5 C24 H24B 109.6 . . ?
C19 C24 H24A 109.6 . . ?
C19 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
O24 C25 C28 118.2(8) . . ?
O25 C25 O24 125.6(9) . . ?
O25 C25 C28 116.1(9) . . ?
N6 C26 C10 111.4(6) . . ?
N6 C26 H26A 109.4 . . ?
N6 C26 H26B 109.4 . . ?
C10 C26 H26A 109.4 . . ?
C10 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
O14 C27 O15 125.4(8) . . ?
O14 C27 C31 117.7(7) . . ?
O15 C27 C31 116.9(7) . . ?
N3 C28 C25 113.9(7) . . ?
N3 C28 H28C 108.8 . . ?
N3 C28 H28D 108.8 . . ?
C25 C28 H28C 108.8 . . ?
C25 C28 H28D 108.8 . . ?
H28C C28 H28D 107.7 . . ?
O26 C29 K4 61.1(4) . . ?
O26 C29 C17 116.6(7) . . ?
O27 C29 K4 72.4(5) . . ?
O27 C29 O26 124.4(8) . . ?
O27 C29 C17 119.0(8) . . ?
C17 C29 K4 145.0(5) . . ?
N5 C30 C6 111.3(7) . . ?
N5 C30 H30A 109.4 . . ?
N5 C30 H30B 109.4 . . ?
C6 C30 H30A 109.4 . . ?
C6 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
N2 C31 C27 111.6(7) . . ?
N2 C31 H31A 109.3 . . ?
N2 C31 H31B 109.3 . . ?
C27 C31 H31A 109.3 . . ?
C27 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
O7 K6 K5 89.4(2) 3_756 4_666 ?
O7 K6 C8 100.6(3) 3_756 4_666 ?
O7 K6 C13 85.9(2) 3_756 . ?
O7 K6 C14 136.1(3) 3_756 4_666 ?
O7 K6 C16 156.5(3) 3_756 4_666 ?
O7 K6 C21 85.4(2) 3_756 . ?
O5 K6 K5 163.0(3) . 4_666 ?
O5 K6 O7 89.1(2) . 3_756 ?
O5 K6 C8 95.7(3) . 4_666 ?
O5 K6 C13 43.1(2) . . ?
O5 K6 C14 78.5(2) . 4_666 ?
O5 K6 C16 95.6(3) . 4_666 ?
O5 K6 C21 17.68(18) . . ?
O5 K6 O1W 117.8(3) . . ?
C8 K6 K5 101.2(2) 4_666 4_666 ?
C8 K6 C13 138.5(3) 4_666 . ?
C8 K6 C14 40.7(2) 4_666 4_666 ?
C8 K6 C21 113.4(3) 4_666 . ?
C13 K6 K5 120.0(2) . 4_666 ?
C13 K6 C14 110.3(2) . 4_666 ?
C14 K6 K5 113.6(2) 4_666 4_666 ?
C16 K6 K5 92.4(2) 4_666 4_666 ?
C16 K6 C8 56.1(2) 4_666 4_666 ?
C16 K6 C13 113.1(3) 4_666 . ?
C16 K6 C14 25.81(19) 4_666 4_666 ?
C16 K6 C21 105.6(3) 4_666 . ?
C21 K6 K5 145.4(2) . 4_666 ?
C21 K6 C13 25.61(19) . . ?
C21 K6 C14 93.0(2) . 4_666 ?
O1W K6 K5 46.8(2) . 4_666 ?
O1W K6 O7 105.9(3) . 3_756 ?
O1W K6 C8 136.9(3) . 4_666 ?
O1W K6 C13 77.5(3) . . ?
O1W K6 C14 117.2(3) . 4_666 ?
O1W K6 C16 92.2(3) . 4_666 ?
O1W K6 C21 102.2(3) . . ?
K6 O1W K5 88.3(3) . 4_666 ?
O9W O10W K3 72.9(8) . . ?
O10W O9W K3 75.2(8) . . ?
K5 O11W H11W 78(7) . . ?
K5 O17 H11W 57(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 O1 C1 La2 -163.1(3) . . . . ?
La1 O1 C1 K1 98.9(3) . . . . ?
La1 O1 C1 O2 10.5(7) . . . . ?
La1 O1 C1 O3 -168.3(6) . . . . ?
La1 O22 C2 O23 -8.9(8) . . . . ?
La1 O22 C2 C5 169.1(6) . . . . ?
La1 O2 C1 K1 -61.5(3) . . . . ?
La1 O2 C1 O1 -11.1(7) . . . . ?
La1 O2 C1 O3 167.8(7) . . . . ?
La1 O6 C15 K2 148.4(7) . . . 2_645 ?
La1 O6 C15 O7 -172.1(6) . . . . ?
La1 O6 C15 C12 4.6(10) . . . . ?
La1 O8 C7 O9 -156.4(7) . . . . ?
La1 O8 C7 C22 21.4(9) . . . . ?
La1 O23 C2 O22 9.1(8) . . . . ?
La1 O23 C2 C5 -168.8(6) . . . . ?
La1 O4 C21 O5 -146.4(7) . . . . ?
La1 O4 C21 C13 33.2(9) . . . . ?
La1 O4 C21 K6 -175.8(16) . . . . ?
La1 O10 C19 O11 -175.0(7) . . . . ?
La1 O10 C19 C24 3.1(10) . . . . ?
La1 N4 C6 C30 -45.2(7) . . . . ?
La1 N4 C12 C15 -35.7(7) . . . . ?
La1 N4 C22 C7 -48.4(6) . . . . ?
La1 N5 C13 C21 -43.7(7) . . . . ?
La1 N5 C13 K6 -153.2(12) . . . . ?
La1 N5 C24 C19 -33.9(7) . . . . ?
La1 N5 C30 C6 -44.7(7) . . . . ?
La2 O1 C1 La1 163.1(3) . . . . ?
La2 O1 C1 K1 -98.0(3) . . . . ?
La2 O1 C1 O2 173.6(6) . . . . ?
La2 O1 C1 O3 -5.3(7) . . . . ?
La2 O21 C3 O20 9.9(7) . . . . ?
La2 O21 C3 C8 -167.5(6) . . . . ?
La2 O3 C1 La1 -89(3) . . . . ?
La2 O3 C1 K1 57.5(4) . . . . ?
La2 O3 C1 O1 5.5(7) . . . . ?
La2 O3 C1 O2 -173.3(7) . . . . ?
La2 O12 C9 K1 107.1(5) . . . . ?
La2 O12 C9 K2 -147.5(7) . . . 2_645 ?
La2 O12 C9 O13 165.5(5) . . . . ?
La2 O12 C9 C4 -10.0(9) . . . . ?
La2 O20 C3 O21 -10.3(7) . . . . ?
La2 O20 C3 C8 167.1(6) . . . . ?
La2 O14 C27 O15 146.0(7) . . . . ?
La2 O14 C27 C31 -34.3(9) . . . . ?
La2 O16 C10 O31 167.9(7) . . . . ?
La2 O16 C10 C26 -11.0(10) . . . . ?
La2 O18 C23 K4 171.6(5) . . . . ?
La2 O18 C23 O19 153.7(6) . . . . ?
La2 O18 C23 C11 -23.6(10) . . . . ?
La2 N2 C11 C23 29.1(7) . . . . ?
La2 N2 C18 C20 46.4(7) . . . . ?
La2 N2 C31 C27 46.4(7) . . . . ?
La2 N6 C4 C9 32.6(7) . . . . ?
La2 N6 C20 C18 43.9(7) . . . . ?
La2 N6 C26 C10 51.3(7) . . . . ?
La2 C3 C8 N1 -141(2) . . . . ?
La2 C3 C8 K6 -8(3) . . . 4_565 ?
La3 O22 C2 La1 159.5(4) . . . . ?
La3 O22 C2 O23 150.6(6) . . . . ?
La3 O22 C2 C5 -31.4(8) . . . . ?
La3 O21 C3 La2 -164.8(4) . . . . ?
La3 O21 C3 O20 -154.9(5) . . . . ?
La3 O21 C3 C8 27.7(9) . . . . ?
La3 O24 C25 O25 -176.5(7) . . . . ?
La3 O24 C25 C28 3.2(11) . . . . ?
La3 O26 C29 K4 130.6(5) . . . . ?
La3 O26 C29 O27 167.7(6) . . . . ?
La3 O26 C29 C17 -9.7(10) . . . . ?
La3 N1 C5 C2 -41.8(7) . . . . ?
La3 N1 C8 C3 36.5(8) . . . . ?
La3 N1 C8 K6 -108.4(3) . . . 4_565 ?
La3 N1 C14 C16 42.9(7) . . . . ?
La3 N1 C14 K6 107.6(3) . . . 4_565 ?
La3 N3 C16 C14 51.1(7) . . . . ?
La3 N3 C16 K6 -86.0(10) . . . 4_565 ?
La3 N3 C17 C29 37.2(7) . . . . ?
La3 N3 C28 C25 -29.0(8) . . . . ?
K1 O1 C1 La1 -98.9(3) . . . . ?
K1 O1 C1 La2 98.0(3) . . . . ?
K1 O1 C1 O2 -88.4(7) . . . . ?
K1 O1 C1 O3 92.8(7) . . . . ?
K1 O6 C15 K2 -105.1(4) . . . 2_645 ?
K1 O6 C15 O7 -65.6(9) . . . . ?
K1 O6 C15 C12 111.1(7) . . . . ?
K1 O12 C9 K2 105.4(4) . . . 2_645 ?
K1 O12 C9 O13 58.4(8) . . . . ?
K1 O12 C9 C4 -117.0(6) . . . . ?
K1 O14 C27 O15 15.0(12) . . . . ?
K1 O14 C27 C31 -165.2(5) . . . . ?
K1 O4 C21 O5 -17.4(12) . . . . ?
K1 O4 C21 C13 162.2(5) . . . . ?
K1 O4 C21 K6 -47(2) . . . . ?
K2 O6 C15 O7 39.5(10) 2_645 . . . ?
K2 O6 C15 C12 -143.8(6) 2_645 . . . ?
K2 O12 C9 K1 -105.4(4) 2_645 . . . ?
K2 O12 C9 O13 -47.0(9) 2_645 . . . ?
K2 O12 C9 C4 137.6(6) 2_645 . . . ?
K2 O23 C2 La1 -113.4(5) 2_645 . . . ?
K2 O23 C2 O22 -104.3(8) 2_645 . . . ?
K2 O23 C2 C5 77.8(9) 2_645 . . . ?
K2 O20 C3 La2 113.8(5) 2_645 . . . ?
K2 O20 C3 O21 103.5(7) 2_645 . . . ?
K2 O20 C3 C8 -79.1(8) 2_645 . . . ?
K2 O9 C7 O8 -147.7(6) 1_545 . . . ?
K2 O9 C7 C22 34.5(10) 1_545 . . . ?
K2 O31 C10 O16 -175.0(8) . . . . ?
K2 O31 C10 C26 3.9(18) . . . . ?
K3 O13 C9 K1 138.5(4) . . . . ?
K3 O13 C9 K2 62.9(5) . . . 2_645 ?
K3 O13 C9 O12 92.8(8) . . . . ?
K3 O13 C9 C4 -91.8(8) . . . . ?
K3 O9 C7 O8 3.1(12) 2_645 . . . ?
K3 O9 C7 C22 -174.7(5) 2_645 . . . ?
K4 O18 C23 O19 -17.8(8) . . . . ?
K4 O18 C23 C11 164.9(7) . . . . ?
K4 O26 C29 O27 37.1(8) . . . . ?
K4 O26 C29 C17 -140.3(6) . . . . ?
K4 O19 C23 O18 21.5(9) . . . . ?
K4 O19 C23 C11 -161.2(5) . . . . ?
K4 O27 C29 O26 -33.6(8) . . . . ?
K4 O27 C29 C17 143.7(7) . . . . ?
K5 O27 C29 K4 110.2(4) . . . . ?
K5 O27 C29 O26 76.5(9) . . . . ?
K5 O27 C29 C17 -106.1(7) . . . . ?
O22 C2 C5 N1 52.1(9) . . . . ?
O21 C3 C8 N1 -45.0(10) . . . . ?
O21 C3 C8 K6 88.8(8) . . . 4_565 ?
O8 C7 C22 N4 23.7(9) . . . . ?
O23 C2 C5 N1 -129.9(7) . . . . ?
O20 C3 C8 N1 137.5(7) . . . . ?
O20 C3 C8 K6 -88.7(8) . . . 4_565 ?
O14 C27 C31 N2 -13.5(10) . . . . ?
O16 C10 C26 N6 -32.6(10) . . . . ?
O24 C25 C28 N3 19.9(11) . . . . ?
O10 C19 C24 N5 22.9(10) . . . . ?
O15 C27 C31 N2 166.3(7) . . . . ?
N1 C14 C16 N3 -66.6(9) . . . . ?
N1 C14 C16 K6 92.9(6) . . . 4_565 ?
O9 C7 C22 N4 -158.3(7) . . . . ?
N2 C11 C23 K4 122.3(15) . . . . ?
N2 C11 C23 O18 -7.1(10) . . . . ?
N2 C11 C23 O19 175.4(7) . . . . ?
N2 C18 C20 N6 -62.0(9) . . . . ?
N3 C17 C29 K4 -99.0(9) . . . . ?
N3 C17 C29 O26 -22.3(10) . . . . ?
N3 C17 C29 O27 160.1(7) . . . . ?
N4 C6 C30 N5 61.0(8) . . . . ?
N4 C12 C15 K2 -22.8(12) . . . 2_645 ?
N4 C12 C15 O6 23.0(10) . . . . ?
N4 C12 C15 O7 -160.0(7) . . . . ?
N5 C13 C21 O4 12.8(11) . . . . ?
N5 C13 C21 O5 -167.5(7) . . . . ?
N5 C13 C21 K6 -158.8(6) . . . . ?
N6 C4 C9 K1 -86.6(8) . . . . ?
N6 C4 C9 K2 30.5(11) . . . 2_645 ?
N6 C4 C9 O12 -18.3(10) . . . . ?
N6 C4 C9 O13 166.1(7) . . . . ?
O11 C19 C24 N5 -158.9(8) . . . . ?
C4 N6 C20 C18 -80.4(8) . . . . ?
C4 N6 C26 C10 169.5(6) . . . . ?
C5 N1 C8 C3 -78.9(8) . . . . ?
C5 N1 C8 K6 136.2(5) . . . 4_565 ?
C5 N1 C14 C16 161.2(6) . . . . ?
C5 N1 C14 K6 -134.1(5) . . . 4_565 ?
O31 C10 C26 N6 148.4(8) . . . . ?
C6 N4 C12 C15 -162.7(6) . . . . ?
C6 N4 C22 C7 72.6(8) . . . . ?
C8 N1 C5 C2 75.2(8) . . . . ?
C8 N1 C14 C16 -78.6(8) . . . . ?
C8 N1 C14 K6 -13.9(6) . . . 4_565 ?
C11 N2 C18 C20 -78.4(8) . . . . ?
C11 N2 C31 C27 164.6(7) . . . . ?
C12 N4 C6 C30 80.6(7) . . . . ?
C12 N4 C22 C7 -167.0(6) . . . . ?
C13 N5 C24 C19 80.4(8) . . . . ?
C13 N5 C30 C6 -158.6(6) . . . . ?
C14 N1 C5 C2 -162.9(6) . . . . ?
C14 N1 C8 C3 159.2(7) . . . . ?
C14 N1 C8 K6 14.3(6) . . . 4_565 ?
C16 N3 C17 C29 -79.2(8) . . . . ?
C16 N3 C28 C25 91.2(8) . . . . ?
O25 C25 C28 N3 -160.4(8) . . . . ?
C17 N3 C16 C14 168.0(7) . . . . ?
C17 N3 C16 K6 30.9(12) . . . 4_565 ?
C17 N3 C28 C25 -149.7(7) . . . . ?
C18 N2 C11 C23 154.9(6) . . . . ?
C18 N2 C31 C27 -74.1(8) . . . . ?
C20 N6 C4 C9 157.5(6) . . . . ?
C20 N6 C26 C10 -67.5(8) . . . . ?
C22 N4 C6 C30 -159.6(6) . . . . ?
C22 N4 C12 C15 77.4(8) . . . . ?
C24 N5 C13 C21 -163.9(7) . . . . ?
C24 N5 C13 K6 86.7(14) . . . . ?
C24 N5 C30 C6 82.0(8) . . . . ?
C26 N6 C4 C9 -80.9(8) . . . . ?
C26 N6 C20 C18 157.0(7) . . . . ?
C28 N3 C16 C14 -70.5(8) . . . . ?
C28 N3 C16 K6 152.4(8) . . . 4_565 ?
C28 N3 C17 C29 158.9(6) . . . . ?
C30 N5 C13 C21 76.2(8) . . . . ?
C30 N5 C13 K6 -33.2(16) . . . . ?
C30 N5 C24 C19 -160.6(6) . . . . ?
C31 N2 C11 C23 -83.5(8) . . . . ?
C31 N2 C18 C20 160.4(6) . . . . ?
K6 O7 C15 K2 -142.7(4) 3_756 . . 2_645 ?
K6 O7 C15 O6 -168.2(6) 3_756 . . . ?
K6 O7 C15 C12 15.0(10) 3_756 . . . ?
K6 O5 C21 O4 -167.2(6) . . . . ?
K6 O5 C21 C13 13.2(10) . . . . ?
K6 C13 C21 O4 171.6(7) . . . . ?
K6 C13 C21 O5 -8.8(7) . . . . ?
K6 C14 C16 N3 -159.5(7) 4_565 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.196 0.386 0.125 79.1 23.7 '2.5 H2O'
2 -0.196 0.614 0.875 79.1 24.4 '2.5 H2O'
3 0.304 0.886 0.375 79.1 24.4 '2.5 H2O'
4 0.188 0.245 0.377 16.9 9.7 '1 H2O'
5 0.167 0.744 0.886 9.1 3.7 '1 H2O'
6 0.312 0.745 0.123 16.9 9.6 '0.5 H2O'
7 0.333 0.244 0.614 9.1 3.6 '1 H2O'
8 0.696 0.114 0.625 79.1 23.7 '2.5 H2O'
9 0.688 0.255 0.877 16.9 9.7 '0.5 H2O'
10 0.667 0.756 0.386 9.1 3.7 '1 H2O'
11 0.812 0.755 0.623 16.9 9.6 '1 H2O'
12 0.833 0.256 0.114 9.1 3.6 '0.5 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_PLAT910_exp_2197            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         23 Note  
RESPONSE: Reflections shadowed by beam-stop. This number of missing data will 
have had no effect on the structure that was obtained.
;
# end Validation Reply Form
