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

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

data_1_153k
_database_code_depnum_ccdc_archive 'CCDC 2400883'
loop_
_audit_author_name
_audit_author_address
'Lingping Wang'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2024-11-06 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_audit_creation_date             2024-11-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'K2 N13 Nd2 O39, 5(C8 H16 N)'
_chemical_formula_sum            'C40 H80 K2 N18 Nd2 O39'
_chemical_formula_weight         1803.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N K Nd'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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                   16.9414(4)
_cell_length_b                   19.8856(4)
_cell_length_c                   20.5129(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.6825(18)
_cell_angle_gamma                90
_cell_volume                     6896.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28113
_cell_measurement_temperature    152.97(10)
_cell_measurement_theta_max      31.3110
_cell_measurement_theta_min      1.9400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.719
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3664
_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  0.0344
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.785
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60929
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.785
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.124
_diffrn_reflns_theta_min         1.826
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      152.97(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.785
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  -2.00   0.50    0.46    --   -5.92 -67.00  87.00  134
  2  ω     -5.00  26.00   0.50    0.46    --   -5.92 -99.00 120.00   62
  3  ω    -18.00  12.00   0.50    0.46    --   -5.92 -99.00 -30.00   60
  4  ω    -18.00  18.00   0.50    0.46    --   -5.92 -99.00 -60.00   72
  5  ω    -24.00  66.00   0.50    0.46    --   -5.92  67.00-138.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0147827000
_diffrn_orient_matrix_UB_12      0.0246696000
_diffrn_orient_matrix_UB_13      0.0225802000
_diffrn_orient_matrix_UB_21      0.0390424000
_diffrn_orient_matrix_UB_22      -0.0116770000
_diffrn_orient_matrix_UB_23      -0.0034944000
_diffrn_orient_matrix_UB_31      0.0040157000
_diffrn_orient_matrix_UB_32      0.0229791000
_diffrn_orient_matrix_UB_33      -0.0260511000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11985
_reflns_number_total             22209
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.348
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     918
_refine_ls_number_reflns         17439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.012
_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)+(0.0310P)²+14.1562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0970
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C57(H57), C63(H63), C75(H75), C81(H81), C94(H94)
2.b Secondary CH2 refined with riding coordinates:
 C77(H77A,H77B), C65(H65A,H65B), C59(H59A,H59B), C70(H70A,H70B), C60(H60A,
 H60B), C55(H55A,H55B), C78(H78A,H78B), C61(H61A,H61B), C69(H69A,H69B),
 C73(H73A,H73B), C58(H58A,H58B), C67(H67A,H67B), C79(H79A,H79B), C64(H64A,H64B),
  C76(H76A,H76B), C74(H74A,H74B), C100(H10A,H10B), C56(H56A,H56B), C101(H10C,
 H10D), C85(H85A,H85B), C68(H68A,H68B), C83(H83A,H83B), C88(H88A,H88B),
 C87(H87A,H87B), C95(H95A,H95B), C96(H96A,H96B), C98(H98A,H98B), C82(H82A,H82B),
  C99(H99A,H99B), C86(H86A,H86B)
2.c Idealised Me refined as rotating group:
 C71(H71A,H71B,H71C), C62(H62A,H62B,H62C), C89(H89A,H89B,H89C), C80(H80A,H80B,
 H80C), C102(H10E,H10F,H10G)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.000000 0.500000 0.500000 0.01848(6) Uani 1 2 d S . P . .
Nd2 Nd 0.500000 0.500000 1.000000 0.01866(6) Uani 1 2 d S . P . .
Nd3 Nd 0.50251(2) 0.25112(2) 0.51226(2) 0.01910(5) Uani 1 1 d . . . . .
K4 K 0.26769(4) 0.25204(3) 0.58613(3) 0.02548(13) Uani 1 1 d . . . . .
K5 K 0.22873(4) 0.24990(3) 0.92184(3) 0.02568(13) Uani 1 1 d . . . . .
O6 O 0.53253(14) 0.37251(11) 0.47643(11) 0.0317(5) Uani 1 1 d . . . . .
O10 O 0.47127(14) 0.12955(11) 0.54822(12) 0.0336(5) Uani 1 1 d . . . . .
O14 O 0.60185(13) 0.16843(11) 0.46273(11) 0.0302(5) Uani 1 1 d . . . . .
O18 O 0.40282(13) 0.33427(11) 0.56043(11) 0.0302(5) Uani 1 1 d . . . . .
O13 O 0.43086(14) 0.20672(11) 0.61234(11) 0.0330(5) Uani 1 1 d . . . . .
O9 O 0.57276(14) 0.29613(11) 0.41134(11) 0.0319(5) Uani 1 1 d . . . . .
O22 O 0.56539(14) 0.38151(11) 1.01798(12) 0.0337(5) Uani 1 1 d . . . . .
O26 O 0.40974(14) 0.52977(12) 1.09328(11) 0.0336(5) Uani 1 1 d . . . . .
O17 O 0.48518(14) 0.16928(11) 0.41327(11) 0.0321(5) Uani 1 1 d . . . . .
O21 O 0.51911(13) 0.33323(11) 0.61039(11) 0.0305(5) Uani 1 1 d . . . . .
O30 O 0.08345(15) 0.53797(12) 0.40545(12) 0.0388(6) Uani 1 1 d . . . . .
O34 O 0.39338(14) 0.40711(11) 1.01623(12) 0.0343(5) Uani 1 1 d . . . . .
O24 O 0.64023(13) 0.46567(11) 1.04680(11) 0.0306(5) Uani 1 1 d . . . . .
O37 O 0.43715(15) 0.40769(11) 0.92007(11) 0.0347(5) Uani 1 1 d . . . . .
O38 O -0.06854(15) 0.38346(11) 0.47537(12) 0.0383(6) Uani 1 1 d . . . . .
O42 O 0.10178(15) 0.40937(12) 0.46953(13) 0.0396(6) Uani 1 1 d . . . . .
N19 N 0.44883(16) 0.35573(12) 0.60704(13) 0.0252(5) Uani 1 1 d . . . . .
O46 O 0.65178(14) 0.27910(12) 0.54035(11) 0.0328(5) Uani 1 1 d . . . . .
O28 O 0.50423(13) 0.45996(11) 1.11911(11) 0.0298(5) Uani 1 1 d . . . . .
N15 N 0.55623(16) 0.14949(13) 0.41442(13) 0.0276(6) Uani 1 1 d . . . . .
O48 O 0.60185(14) 0.20614(11) 0.60404(11) 0.0333(5) Uani 1 1 d . . . . .
O50 O 0.35631(14) 0.22029(12) 0.48080(12) 0.0335(5) Uani 1 1 d . . . . .
O44 O 0.06828(15) 0.40278(12) 0.56871(12) 0.0385(6) Uani 1 1 d . . . . .
O16 O 0.58010(17) 0.11454(14) 0.37081(13) 0.0505(7) Uani 1 1 d . . . . .
O20 O 0.42659(16) 0.39598(13) 0.64722(13) 0.0430(6) Uani 1 1 d . . . . .
N54 N 0.17113(16) 0.50150(12) 0.05011(13) 0.0248(6) Uani 1 1 d . . . . .
N66 N 0.32725(16) 0.49485(12) 1.44296(13) 0.0257(6) Uani 1 1 d . . . . .
O53 O 0.40474(14) 0.29710(11) 0.42089(11) 0.0324(5) Uani 1 1 d . . . . .
N7 N 0.56088(16) 0.35801(13) 0.42211(13) 0.0281(6) Uani 1 1 d . . . . .
N11 N 0.43892(17) 0.14465(13) 0.60045(13) 0.0301(6) Uani 1 1 d . . . . .
O12 O 0.41534(19) 0.10167(13) 0.63719(14) 0.0538(8) Uani 1 1 d . . . . .
O25 O 0.68399(17) 0.36399(13) 1.06210(15) 0.0521(7) Uani 1 1 d . . . . .
O32 O -0.01255(15) 0.47061(12) 0.37715(12) 0.0378(6) Uani 1 1 d . . . . .
N27 N 0.44552(18) 0.49309(13) 1.13645(13) 0.0304(6) Uani 1 1 d . . . . .
O8 O 0.57592(18) 0.40128(13) 0.38282(14) 0.0513(7) Uani 1 1 d . . . . .
O41 O -0.19022(16) 0.36809(13) 0.43879(15) 0.0490(7) Uani 1 1 d . . . . .
N23 N 0.63076(17) 0.40247(13) 1.04288(13) 0.0303(6) Uani 1 1 d . . . . .
O40 O -0.14410(14) 0.46898(11) 0.45739(12) 0.0357(5) Uani 1 1 d . . . . .
N43 N 0.11078(18) 0.38160(13) 0.52450(15) 0.0354(7) Uani 1 1 d . . . . .
O29 O 0.4232(2) 0.48864(16) 1.19188(13) 0.0566(8) Uani 1 1 d . . . . .
N72 N 0.69825(17) 0.47561(14) 0.24568(13) 0.0313(6) Uani 1 1 d . . . . .
N84 N -0.05100(17) 0.25101(12) 0.63987(13) 0.0275(5) Uani 1 1 d . . . . .
O36 O 0.34906(19) 0.33406(15) 0.94373(16) 0.0627(9) Uani 1 1 d . . . . .
O52 O 0.28843(18) 0.25735(17) 0.39509(17) 0.0651(9) Uani 1 1 d . . . . .
N35 N 0.39203(18) 0.38237(14) 0.95958(15) 0.0363(7) Uani 1 1 d . . . . .
N39 N -0.13496(16) 0.40553(13) 0.45686(13) 0.0291(6) Uani 1 1 d . . . . .
O45 O 0.15807(19) 0.33560(15) 0.53435(17) 0.0648(9) Uani 1 1 d . . . . .
N31 N 0.04548(18) 0.50587(14) 0.36066(13) 0.0333(6) Uani 1 1 d . . . . .
O90 O 0.1987(2) 0.2215(2) 0.69783(17) 0.0878(13) Uani 1 1 d . . . . .
N91 N 0.24723(18) 0.24356(15) 0.73821(15) 0.0383(7) Uani 1 1 d . . . . .
O49 O 0.72481(18) 0.23359(17) 0.61936(18) 0.0665(9) Uani 1 1 d . . . . .
O93 O 0.2416(2) 0.23229(18) 0.79734(15) 0.0667(9) Uani 1 1 d . . . . .
N51 N 0.34787(16) 0.25787(14) 0.43098(14) 0.0301(6) Uani 1 1 d . . . . .
O33 O 0.0636(2) 0.50852(18) 0.30401(13) 0.0656(10) Uani 1 1 d . . . . .
N97 N 0.00069(19) 0.28263(15) 0.30587(15) 0.0405(7) Uani 1 1 d . . . . .
N47 N 0.66095(17) 0.24013(14) 0.58888(14) 0.0319(6) Uani 1 1 d . . . . .
O92 O 0.3028(2) 0.27637(17) 0.71914(16) 0.0640(9) Uani 1 1 d . . . . .
C77 C 0.7163(2) 0.49729(18) 0.31501(16) 0.0384(9) Uani 1 1 d . . . . .
H77A H 0.743968 0.460633 0.339874 0.046 Uiso 1 1 calc R U . . .
H77B H 0.666505 0.507220 0.335808 0.046 Uiso 1 1 calc R U . . .
C65 C 0.2883(2) 0.56013(16) 1.42379(16) 0.0363(8) Uani 1 1 d . . . . .
H65A H 0.316604 0.597546 1.446916 0.044 Uiso 1 1 calc R U . . .
H65B H 0.233055 0.559927 1.436972 0.044 Uiso 1 1 calc R U . . .
C59 C 0.2121(2) 0.44085(17) 0.08015(17) 0.0366(8) Uani 1 1 d . . . . .
H59A H 0.266131 0.437421 0.064793 0.044 Uiso 1 1 calc R U . . .
H59B H 0.182641 0.399664 0.066435 0.044 Uiso 1 1 calc R U . . .
C70 C 0.4092(2) 0.4939(2) 1.41883(19) 0.0409(9) Uani 1 1 d . . . . .
H70A H 0.436811 0.452321 1.433856 0.049 Uiso 1 1 calc R U . . .
H70B H 0.439640 0.532842 1.437096 0.049 Uiso 1 1 calc R U . . .
C60 C 0.0869(2) 0.5035(2) 0.1449(2) 0.0510(11) Uani 1 1 d . . . . .
H60A H 0.055503 0.542023 0.159506 0.061 Uiso 1 1 calc R U . . .
H60B H 0.062087 0.461564 0.159541 0.061 Uiso 1 1 calc R U . . .
C71 C 0.3313(3) 0.4869(2) 1.51525(17) 0.0450(9) Uani 1 1 d . . . . .
H71A H 0.367431 0.520532 1.535330 0.067 Uiso 1 1 calc R U . . .
H71B H 0.350703 0.441710 1.526856 0.067 Uiso 1 1 calc R U . . .
H71C H 0.278469 0.493042 1.531144 0.067 Uiso 1 1 calc R U . . .
C55 C 0.2138(2) 0.56412(16) 0.07393(17) 0.0340(7) Uani 1 1 d . . . . .
H55A H 0.189186 0.604003 0.052055 0.041 Uiso 1 1 calc R U . . .
H55B H 0.269740 0.561967 0.062791 0.041 Uiso 1 1 calc R U . . .
C78 C 0.8399(3) 0.50034(18) 0.2327(2) 0.0464(10) Uani 1 1 d . . . . .
H78A H 0.876090 0.484237 0.269219 0.056 Uiso 1 1 calc R U . . .
H78B H 0.870643 0.505731 0.193654 0.056 Uiso 1 1 calc R U . . .
C57 C 0.1706(2) 0.50837(19) 0.17465(18) 0.0388(8) Uani 1 1 d . . . . .
H57 H 0.170659 0.511215 0.223327 0.047 Uiso 1 1 calc R U . . .
C61 C 0.0875(2) 0.50387(19) 0.07064(19) 0.0402(9) Uani 1 1 d . . . . .
H61A H 0.057750 0.464492 0.052546 0.048 Uiso 1 1 calc R U . . .
H61B H 0.061067 0.545065 0.053085 0.048 Uiso 1 1 calc R U . . .
C69 C 0.4052(2) 0.4971(2) 1.34453(19) 0.0415(9) Uani 1 1 d . . . . .
H69A H 0.438904 0.534232 1.330208 0.050 Uiso 1 1 calc R U . . .
H69B H 0.425188 0.454459 1.326819 0.050 Uiso 1 1 calc R U . . .
C62 C 0.1715(3) 0.49724(19) -0.02252(17) 0.0418(9) Uani 1 1 d . . . . .
H62A H 0.226140 0.499407 -0.035496 0.063 Uiso 1 1 calc R U . . .
H62B H 0.141198 0.534846 -0.042265 0.063 Uiso 1 1 calc R U . . .
H62C H 0.147494 0.454677 -0.037497 0.063 Uiso 1 1 calc R U . . .
C89 C -0.0468(3) 0.2483(2) 0.56740(18) 0.0519(10) Uani 1 1 d . . . . .
H89A H -0.027398 0.291452 0.551744 0.078 Uiso 1 1 calc R U . . .
H89B H -0.099631 0.239451 0.546893 0.078 Uiso 1 1 calc R U . . .
H89C H -0.010676 0.212318 0.556026 0.078 Uiso 1 1 calc R U . . .
C63 C 0.3202(2) 0.50838(19) 1.31877(17) 0.0389(8) Uani 1 1 d . . . . .
H63 H 0.317404 0.513677 1.270193 0.047 Uiso 1 1 calc R U . . .
C73 C 0.6698(2) 0.53559(18) 0.20627(18) 0.0404(8) Uani 1 1 d . . . . .
H73A H 0.627248 0.558641 0.228553 0.049 Uiso 1 1 calc R U . . .
H73B H 0.647810 0.520724 0.162751 0.049 Uiso 1 1 calc R U . . .
C58 C 0.2164(2) 0.44659(19) 0.15463(18) 0.0437(9) Uani 1 1 d . . . . .
H58A H 0.193658 0.405738 0.173657 0.052 Uiso 1 1 calc R U . . .
H58B H 0.272333 0.450332 0.171455 0.052 Uiso 1 1 calc R U . . .
C75 C 0.8038(2) 0.56765(18) 0.25066(19) 0.0413(9) Uani 1 1 d . . . . .
H75 H 0.844937 0.603773 0.252630 0.050 Uiso 1 1 calc R U . . .
C67 C 0.2801(3) 0.43819(19) 1.4115(2) 0.0490(10) Uani 1 1 d . . . . .
H67A H 0.227324 0.436273 1.429582 0.059 Uiso 1 1 calc R U . . .
H67B H 0.307327 0.394967 1.421233 0.059 Uiso 1 1 calc R U . . .
C79 C 0.7734(2) 0.44928(18) 0.2188(2) 0.0411(9) Uani 1 1 d . . . . .
H79A H 0.764949 0.442017 0.171096 0.049 Uiso 1 1 calc R U . . .
H79B H 0.788012 0.405699 0.239538 0.049 Uiso 1 1 calc R U . . .
C64 C 0.2885(2) 0.57116(19) 1.35073(18) 0.0435(9) Uani 1 1 d . . . . .
H64A H 0.322146 0.610307 1.341602 0.052 Uiso 1 1 calc R U . . .
H64B H 0.234069 0.580602 1.332531 0.052 Uiso 1 1 calc R U . . .
C80 C 0.6365(2) 0.4219(2) 0.2421(2) 0.0469(10) Uani 1 1 d . . . . .
H80A H 0.652534 0.385461 0.272370 0.070 Uiso 1 1 calc R U . . .
H80B H 0.630504 0.404134 0.197519 0.070 Uiso 1 1 calc R U . . .
H80C H 0.586047 0.440718 0.254205 0.070 Uiso 1 1 calc R U . . .
C76 C 0.7685(3) 0.5599(2) 0.31631(18) 0.0455(9) Uani 1 1 d . . . . .
H76A H 0.736518 0.600112 0.325515 0.055 Uiso 1 1 calc R U . . .
H76B H 0.811237 0.555719 0.351274 0.055 Uiso 1 1 calc R U . . .
C74 C 0.7380(3) 0.58390(19) 0.19840(19) 0.0449(9) Uani 1 1 d . . . . .
H74A H 0.719887 0.630839 0.203477 0.054 Uiso 1 1 calc R U . . .
H74B H 0.757983 0.579012 0.154348 0.054 Uiso 1 1 calc R U . . .
C100 C 0.0948(3) 0.2277(3) 0.3862(2) 0.0612(12) Uani 1 1 d . . . . .
H10A H 0.136401 0.250527 0.414222 0.073 Uiso 1 1 calc R U . . .
H10B H 0.080616 0.185345 0.407923 0.073 Uiso 1 1 calc R U . . .
C56 C 0.2099(3) 0.57074(18) 0.14735(19) 0.0457(9) Uani 1 1 d . . . . .
H56A H 0.179125 0.611325 0.157508 0.055 Uiso 1 1 calc R U . . .
H56B H 0.263957 0.575792 0.168075 0.055 Uiso 1 1 calc R U . . .
C101 C 0.0226(3) 0.2727(3) 0.3772(2) 0.0637(13) Uani 1 1 d . . . . .
H10C H -0.022278 0.251943 0.398420 0.076 Uiso 1 1 calc R U . . .
H10D H 0.033929 0.316800 0.398118 0.076 Uiso 1 1 calc R U . . .
C85 C 0.0287(2) 0.2597(2) 0.6715(2) 0.0529(11) Uani 1 1 d . . . . .
H85A H 0.054023 0.299941 0.653467 0.063 Uiso 1 1 calc R U . . .
H85B H 0.061685 0.220068 0.662648 0.063 Uiso 1 1 calc R U . . .
C68 C 0.2705(2) 0.4486(2) 1.3379(2) 0.0478(10) Uani 1 1 d . . . . .
H68A H 0.214201 0.456832 1.324405 0.057 Uiso 1 1 calc R U . . .
H68B H 0.287689 0.407624 1.315234 0.057 Uiso 1 1 calc R U . . .
C83 C -0.0869(3) 0.18684(18) 0.6637(2) 0.0482(10) Uani 1 1 d . . . . .
H83A H -0.055970 0.147725 0.649724 0.058 Uiso 1 1 calc R U . . .
H83B H -0.141795 0.182189 0.644687 0.058 Uiso 1 1 calc R U . . .
C81 C -0.0603(3) 0.2561(3) 0.7630(2) 0.0647(14) Uani 1 1 d . . . . .
H81 H -0.063491 0.258059 0.811516 0.078 Uiso 1 1 calc R U . . .
C88 C -0.1036(3) 0.30858(18) 0.6570(2) 0.0490(10) Uani 1 1 d . . . . .
H88A H -0.156293 0.303434 0.633873 0.059 Uiso 1 1 calc R U . . .
H88B H -0.080421 0.351567 0.643138 0.059 Uiso 1 1 calc R U . . .
C87 C -0.1119(4) 0.3096(3) 0.7305(3) 0.0803(17) Uani 1 1 d . . . . .
H87A H -0.096317 0.354243 0.748282 0.096 Uiso 1 1 calc R U . . .
H87B H -0.167812 0.301486 0.739645 0.096 Uiso 1 1 calc R U . . .
C94 C 0.1256(3) 0.2124(2) 0.3202(2) 0.0613(13) Uani 1 1 d . . . . .
H94 H 0.174938 0.184793 0.325260 0.074 Uiso 1 1 calc R U . . .
C95 C 0.1416(3) 0.2787(3) 0.2862(3) 0.0738(16) Uani 1 1 d . . . . .
H95A H 0.179936 0.305784 0.313533 0.089 Uiso 1 1 calc R U . . .
H95B H 0.164414 0.269967 0.243774 0.089 Uiso 1 1 calc R U . . .
C102 C -0.0728(3) 0.3244(2) 0.2972(3) 0.0672(14) Uani 1 1 d . . . . .
H10E H -0.116643 0.300848 0.316191 0.101 Uiso 1 1 calc R U . . .
H10F H -0.085784 0.331840 0.250470 0.101 Uiso 1 1 calc R U . . .
H10G H -0.064058 0.367765 0.319099 0.101 Uiso 1 1 calc R U . . .
C96 C 0.0655(3) 0.3165(2) 0.2754(3) 0.0642(13) Uani 1 1 d . . . . .
H96A H 0.072040 0.362314 0.293722 0.077 Uiso 1 1 calc R U . . .
H96B H 0.052052 0.320772 0.227846 0.077 Uiso 1 1 calc R U . . .
C98 C -0.0130(3) 0.2149(2) 0.2750(3) 0.0657(14) Uani 1 1 d . . . . .
H98A H -0.055302 0.191003 0.296826 0.079 Uiso 1 1 calc R U . . .
H98B H -0.030453 0.220432 0.228311 0.079 Uiso 1 1 calc R U . . .
C82 C -0.0864(4) 0.1887(3) 0.7378(3) 0.089(2) Uani 1 1 d . . . . .
H82A H -0.140226 0.178964 0.751514 0.106 Uiso 1 1 calc R U . . .
H82B H -0.050221 0.153645 0.756541 0.106 Uiso 1 1 calc R U . . .
C99 C 0.0612(4) 0.1744(3) 0.2809(3) 0.089(2) Uani 1 1 d . . . . .
H99A H 0.078846 0.164637 0.236762 0.106 Uiso 1 1 calc R U . . .
H99B H 0.050995 0.131095 0.302535 0.106 Uiso 1 1 calc R U . . .
C86 C 0.0235(4) 0.2680(4) 0.7452(3) 0.096(2) Uani 1 1 d . . . . .
H86A H 0.059368 0.235534 0.768684 0.115 Uiso 1 1 calc R U . . .
H86B H 0.040326 0.313980 0.758503 0.115 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O30 2.585(2) . ?
Nd1 O30 2.585(2) 3_566 ?
Nd1 O38 2.627(2) 3_566 ?
Nd1 O38 2.627(2) . ?
Nd1 O42 2.598(2) 3_566 ?
Nd1 O42 2.598(2) . ?
Nd1 O44 2.618(2) . ?
Nd1 O44 2.618(2) 3_566 ?
Nd1 O32 2.582(2) 3_566 ?
Nd1 O32 2.582(2) . ?
Nd1 O40 2.613(2) 3_566 ?
Nd1 O40 2.613(2) . ?
Nd2 O22 2.620(2) . ?
Nd2 O22 2.620(2) 3_667 ?
Nd2 O26 2.593(2) 3_667 ?
Nd2 O26 2.593(2) . ?
Nd2 O34 2.620(2) . ?
Nd2 O34 2.620(2) 3_667 ?
Nd2 O24 2.596(2) . ?
Nd2 O24 2.596(2) 3_667 ?
Nd2 O37 2.640(2) 3_667 ?
Nd2 O37 2.640(2) . ?
Nd2 O28 2.566(2) . ?
Nd2 O28 2.566(2) 3_667 ?
Nd3 O6 2.583(2) . ?
Nd3 O10 2.592(2) . ?
Nd3 O14 2.606(2) . ?
Nd3 O18 2.603(2) . ?
Nd3 O13 2.605(2) . ?
Nd3 O9 2.612(2) . ?
Nd3 O17 2.604(2) . ?
Nd3 O21 2.593(2) . ?
Nd3 O46 2.617(2) . ?
Nd3 O48 2.602(2) . ?
Nd3 O50 2.592(2) . ?
Nd3 O53 2.587(2) . ?
K4 O18 2.889(2) . ?
K4 O13 2.924(2) . ?
K4 O50 2.782(2) . ?
K4 O25 2.736(2) 4_565 ?
K4 O45 2.662(3) . ?
K4 O90 2.708(3) . ?
K4 N91 3.165(3) . ?
K4 O92 2.797(3) . ?
K5 O14 2.862(2) 4_566 ?
K5 O9 2.792(2) 4_566 ?
K5 O46 2.889(2) 4_566 ?
K5 O41 2.730(2) 4_666 ?
K5 O36 2.653(3) . ?
K5 O93 2.601(3) . ?
O6 N7 1.275(3) . ?
O10 N11 1.270(3) . ?
O14 N15 1.274(3) . ?
O18 N19 1.268(3) . ?
O13 N11 1.267(3) . ?
O9 N7 1.269(3) . ?
O22 N23 1.260(4) . ?
O26 N27 1.271(3) . ?
O17 N15 1.265(3) . ?
O21 N19 1.270(3) . ?
O30 N31 1.261(4) . ?
O34 N35 1.261(4) . ?
O24 N23 1.269(3) . ?
O37 N35 1.255(4) . ?
O38 N39 1.244(4) . ?
O42 N43 1.256(4) . ?
N19 O20 1.225(3) . ?
O46 N47 1.263(4) . ?
O28 N27 1.263(4) . ?
N15 O16 1.222(3) . ?
O48 N47 1.263(4) . ?
O50 N51 1.267(4) . ?
O44 N43 1.266(4) . ?
N54 C59 1.503(4) . ?
N54 C55 1.505(4) . ?
N54 C61 1.505(4) . ?
N54 C62 1.493(4) . ?
N66 C65 1.498(4) . ?
N66 C70 1.504(5) . ?
N66 C71 1.488(4) . ?
N66 C67 1.503(4) . ?
O53 N51 1.267(4) . ?
N7 O8 1.217(3) . ?
N11 O12 1.223(3) . ?
O25 N23 1.228(3) . ?
O32 N31 1.271(4) . ?
N27 O29 1.224(4) . ?
O41 N39 1.234(3) . ?
O40 N39 1.271(3) . ?
N43 O45 1.224(4) . ?
N72 C77 1.499(4) . ?
N72 C73 1.503(4) . ?
N72 C79 1.513(5) . ?
N72 C80 1.494(5) . ?
N84 C89 1.494(4) . ?
N84 C85 1.471(5) . ?
N84 C83 1.508(4) . ?
N84 C88 1.506(4) . ?
O36 N35 1.236(4) . ?
O52 N51 1.209(4) . ?
N31 O33 1.222(4) . ?
O90 N91 1.211(4) . ?
N91 O93 1.243(4) . ?
N91 O92 1.230(4) . ?
O49 N47 1.221(4) . ?
N97 C101 1.499(5) . ?
N97 C102 1.498(5) . ?
N97 C96 1.462(6) . ?
N97 C98 1.501(5) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C76 1.526(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C64 1.515(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C58 1.529(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C69 1.523(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C57 1.511(6) . ?
C60 C61 1.524(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.518(5) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C75 1.526(5) . ?
C78 C79 1.530(5) . ?
C57 H57 1.0000 . ?
C57 C58 1.523(5) . ?
C57 C56 1.530(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C63 1.518(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C63 H63 1.0000 . ?
C63 C64 1.524(5) . ?
C63 C68 1.523(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.520(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C75 H75 1.0000 . ?
C75 C76 1.516(5) . ?
C75 C74 1.531(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.523(6) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.518(7) . ?
C100 C94 1.513(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.529(7) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C82 1.520(6) . ?
C81 H81 1.0000 . ?
C81 C87 1.505(7) . ?
C81 C82 1.494(7) . ?
C81 C86 1.508(8) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C87 1.522(6) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C94 H94 1.0000 . ?
C94 C95 1.525(7) . ?
C94 C99 1.515(7) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.496(7) . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.491(7) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O30 Nd1 O30 180.0 . 3_566 ?
O30 Nd1 O38 111.70(8) . . ?
O30 Nd1 O38 68.30(8) 3_566 . ?
O30 Nd1 O38 68.30(8) . 3_566 ?
O30 Nd1 O38 111.70(8) 3_566 3_566 ?
O30 Nd1 O42 67.59(8) 3_566 3_566 ?
O30 Nd1 O42 112.41(8) . 3_566 ?
O30 Nd1 O42 67.59(8) . . ?
O30 Nd1 O42 112.41(8) 3_566 . ?
O30 Nd1 O44 112.06(8) . . ?
O30 Nd1 O44 67.94(8) 3_566 . ?
O30 Nd1 O44 112.06(8) 3_566 3_566 ?
O30 Nd1 O44 67.94(8) . 3_566 ?
O30 Nd1 O40 68.77(8) 3_566 . ?
O30 Nd1 O40 111.23(8) 3_566 3_566 ?
O30 Nd1 O40 111.23(8) . . ?
O30 Nd1 O40 68.77(8) . 3_566 ?
O38 Nd1 O38 180.0 3_566 . ?
O42 Nd1 O38 111.48(8) . 3_566 ?
O42 Nd1 O38 68.51(8) 3_566 3_566 ?
O42 Nd1 O38 111.49(8) 3_566 . ?
O42 Nd1 O38 68.51(8) . . ?
O42 Nd1 O42 180.0 3_566 . ?
O42 Nd1 O44 48.71(8) . . ?
O42 Nd1 O44 48.71(8) 3_566 3_566 ?
O42 Nd1 O44 131.29(8) 3_566 . ?
O42 Nd1 O44 131.29(8) . 3_566 ?
O42 Nd1 O40 67.92(8) 3_566 . ?
O42 Nd1 O40 112.08(8) 3_566 3_566 ?
O42 Nd1 O40 112.08(8) . . ?
O42 Nd1 O40 67.92(8) . 3_566 ?
O44 Nd1 O38 68.07(8) . . ?
O44 Nd1 O38 111.93(8) . 3_566 ?
O44 Nd1 O38 68.07(8) 3_566 3_566 ?
O44 Nd1 O38 111.93(8) 3_566 . ?
O44 Nd1 O44 180.00(10) . 3_566 ?
O32 Nd1 O30 130.65(8) 3_566 . ?
O32 Nd1 O30 49.35(8) . . ?
O32 Nd1 O30 49.35(8) 3_566 3_566 ?
O32 Nd1 O30 130.65(8) . 3_566 ?
O32 Nd1 O38 66.74(8) 3_566 3_566 ?
O32 Nd1 O38 113.27(8) . 3_566 ?
O32 Nd1 O38 113.27(8) 3_566 . ?
O32 Nd1 O38 66.73(8) . . ?
O32 Nd1 O42 67.83(8) 3_566 3_566 ?
O32 Nd1 O42 67.83(8) . . ?
O32 Nd1 O42 112.17(8) . 3_566 ?
O32 Nd1 O42 112.17(8) 3_566 . ?
O32 Nd1 O44 111.36(8) 3_566 3_566 ?
O32 Nd1 O44 68.65(8) . 3_566 ?
O32 Nd1 O44 68.64(8) 3_566 . ?
O32 Nd1 O44 111.35(8) . . ?
O32 Nd1 O32 180.0 3_566 . ?
O32 Nd1 O40 113.35(8) 3_566 . ?
O32 Nd1 O40 66.65(8) . . ?
O32 Nd1 O40 66.65(8) 3_566 3_566 ?
O32 Nd1 O40 113.35(8) . 3_566 ?
O40 Nd1 O38 48.36(7) 3_566 3_566 ?
O40 Nd1 O38 131.64(7) 3_566 . ?
O40 Nd1 O38 131.64(7) . 3_566 ?
O40 Nd1 O38 48.36(7) . . ?
O40 Nd1 O44 67.87(8) . 3_566 ?
O40 Nd1 O44 67.87(8) 3_566 . ?
O40 Nd1 O44 112.13(8) . . ?
O40 Nd1 O44 112.13(8) 3_566 3_566 ?
O40 Nd1 O40 180.0 . 3_566 ?
O22 Nd2 O22 180.0 . 3_667 ?
O22 Nd2 O34 68.70(7) 3_667 3_667 ?
O22 Nd2 O34 111.30(7) 3_667 . ?
O22 Nd2 O34 68.70(7) . . ?
O22 Nd2 O34 111.30(7) . 3_667 ?
O22 Nd2 O37 67.17(7) 3_667 3_667 ?
O22 Nd2 O37 67.17(7) . . ?
O22 Nd2 O37 112.83(7) . 3_667 ?
O22 Nd2 O37 112.83(7) 3_667 . ?
O26 Nd2 O22 111.44(7) . . ?
O26 Nd2 O22 68.56(7) . 3_667 ?
O26 Nd2 O22 111.44(7) 3_667 3_667 ?
O26 Nd2 O22 68.56(7) 3_667 . ?
O26 Nd2 O26 180.0 3_667 . ?
O26 Nd2 O34 112.14(8) 3_667 . ?
O26 Nd2 O34 112.14(8) . 3_667 ?
O26 Nd2 O34 67.86(8) . . ?
O26 Nd2 O34 67.86(8) 3_667 3_667 ?
O26 Nd2 O24 110.86(7) 3_667 3_667 ?
O26 Nd2 O24 110.86(7) . . ?
O26 Nd2 O24 69.14(7) . 3_667 ?
O26 Nd2 O24 69.14(7) 3_667 . ?
O26 Nd2 O37 112.56(8) 3_667 3_667 ?
O26 Nd2 O37 67.44(8) . 3_667 ?
O26 Nd2 O37 112.56(8) . . ?
O26 Nd2 O37 67.44(8) 3_667 . ?
O34 Nd2 O34 180.0 3_667 . ?
O34 Nd2 O37 131.71(8) 3_667 . ?
O34 Nd2 O37 48.29(8) 3_667 3_667 ?
O34 Nd2 O37 131.71(8) . 3_667 ?
O34 Nd2 O37 48.29(8) . . ?
O24 Nd2 O22 48.91(7) . . ?
O24 Nd2 O22 48.91(7) 3_667 3_667 ?
O24 Nd2 O22 131.09(7) 3_667 . ?
O24 Nd2 O22 131.09(7) . 3_667 ?
O24 Nd2 O34 112.94(7) . . ?
O24 Nd2 O34 67.06(7) 3_667 . ?
O24 Nd2 O34 67.06(7) . 3_667 ?
O24 Nd2 O34 112.94(7) 3_667 3_667 ?
O24 Nd2 O24 180.0 3_667 . ?
O24 Nd2 O37 68.29(7) . 3_667 ?
O24 Nd2 O37 111.71(7) 3_667 3_667 ?
O24 Nd2 O37 68.29(7) 3_667 . ?
O24 Nd2 O37 111.71(7) . . ?
O37 Nd2 O37 180.0 . 3_667 ?
O28 Nd2 O22 113.50(7) . 3_667 ?
O28 Nd2 O22 66.50(7) 3_667 3_667 ?
O28 Nd2 O22 113.50(7) 3_667 . ?
O28 Nd2 O22 66.50(7) . . ?
O28 Nd2 O26 130.53(7) 3_667 . ?
O28 Nd2 O26 49.47(7) . . ?
O28 Nd2 O26 49.47(7) 3_667 3_667 ?
O28 Nd2 O26 130.53(7) . 3_667 ?
O28 Nd2 O34 111.25(7) 3_667 . ?
O28 Nd2 O34 68.75(7) 3_667 3_667 ?
O28 Nd2 O34 68.75(7) . . ?
O28 Nd2 O34 111.25(7) . 3_667 ?
O28 Nd2 O24 66.26(7) 3_667 3_667 ?
O28 Nd2 O24 113.74(7) 3_667 . ?
O28 Nd2 O24 113.74(7) . 3_667 ?
O28 Nd2 O24 66.26(7) . . ?
O28 Nd2 O37 68.83(7) . 3_667 ?
O28 Nd2 O37 111.17(7) 3_667 3_667 ?
O28 Nd2 O37 68.83(7) 3_667 . ?
O28 Nd2 O37 111.17(7) . . ?
O28 Nd2 O28 180.00(10) 3_667 . ?
O6 Nd3 O10 179.57(7) . . ?
O6 Nd3 O14 109.56(7) . . ?
O6 Nd3 O18 70.06(7) . . ?
O6 Nd3 O13 130.62(7) . . ?
O6 Nd3 O9 49.17(7) . . ?
O6 Nd3 O17 112.11(7) . . ?
O6 Nd3 O21 67.60(7) . . ?
O6 Nd3 O46 70.06(7) . . ?
O6 Nd3 O48 113.39(7) . . ?
O6 Nd3 O50 110.64(7) . . ?
O6 Nd3 O53 65.94(7) . . ?
O10 Nd3 O14 70.80(7) . . ?
O10 Nd3 O18 109.58(7) . . ?
O10 Nd3 O13 49.14(7) . . ?
O10 Nd3 O9 131.07(7) . . ?
O10 Nd3 O17 67.92(7) . . ?
O10 Nd3 O21 112.36(7) . . ?
O10 Nd3 O46 110.34(7) . . ?
O10 Nd3 O48 66.91(7) . . ?
O10 Nd3 O50 68.96(8) . . ?
O14 Nd3 O9 64.43(7) . . ?
O14 Nd3 O46 65.21(7) . . ?
O18 Nd3 O14 179.35(7) . . ?
O18 Nd3 O13 64.52(7) . . ?
O18 Nd3 O9 115.03(7) . . ?
O18 Nd3 O17 130.51(7) . . ?
O18 Nd3 O46 115.01(7) . . ?
O13 Nd3 O14 116.02(7) . . ?
O13 Nd3 O9 179.34(7) . . ?
O13 Nd3 O46 113.02(7) . . ?
O9 Nd3 O46 67.57(7) . . ?
O17 Nd3 O14 49.06(7) . . ?
O17 Nd3 O13 111.58(7) . . ?
O17 Nd3 O9 68.30(7) . . ?
O17 Nd3 O46 111.31(7) . . ?
O21 Nd3 O14 131.27(7) . . ?
O21 Nd3 O18 49.16(7) . . ?
O21 Nd3 O13 68.56(7) . . ?
O21 Nd3 O9 111.55(7) . . ?
O21 Nd3 O17 179.59(7) . . ?
O21 Nd3 O46 68.91(7) . . ?
O21 Nd3 O48 67.79(7) . . ?
O48 Nd3 O14 70.19(7) . . ?
O48 Nd3 O18 110.43(7) . . ?
O48 Nd3 O13 68.03(7) . . ?
O48 Nd3 O9 112.63(7) . . ?
O48 Nd3 O17 112.62(7) . . ?
O48 Nd3 O46 48.91(7) . . ?
O50 Nd3 O14 112.60(7) . . ?
O50 Nd3 O18 67.17(7) . . ?
O50 Nd3 O13 68.29(7) . . ?
O50 Nd3 O9 111.13(7) . . ?
O50 Nd3 O17 66.43(7) . . ?
O50 Nd3 O21 113.35(7) . . ?
O50 Nd3 O46 177.74(7) . . ?
O50 Nd3 O48 131.46(7) . . ?
O53 Nd3 O10 113.76(7) . . ?
O53 Nd3 O14 109.88(7) . . ?
O53 Nd3 O18 69.50(7) . . ?
O53 Nd3 O13 112.44(7) . . ?
O53 Nd3 O9 66.91(7) . . ?
O53 Nd3 O17 67.74(7) . . ?
O53 Nd3 O21 111.85(7) . . ?
O53 Nd3 O46 130.46(7) . . ?
O53 Nd3 O48 179.32(7) . . ?
O53 Nd3 O50 49.18(7) . . ?
O18 K4 Nd3 35.43(4) . . ?
O18 K4 O13 57.13(6) . . ?
O18 K4 N91 110.38(8) . . ?
O13 K4 Nd3 35.64(4) . . ?
O13 K4 N91 87.97(7) . . ?
O50 K4 Nd3 34.57(5) . . ?
O50 K4 O18 60.87(7) . . ?
O50 K4 O13 61.44(7) . . ?
O50 K4 N91 148.45(8) . . ?
O50 K4 O92 134.86(9) . . ?
O25 K4 Nd3 114.14(7) 4_565 . ?
O25 K4 O18 148.42(8) 4_565 . ?
O25 K4 O13 104.25(8) 4_565 . ?
O25 K4 O50 88.17(8) 4_565 . ?
O25 K4 N91 92.54(9) 4_565 . ?
O25 K4 O92 113.38(10) 4_565 . ?
O45 K4 Nd3 119.62(8) . . ?
O45 K4 O18 96.58(9) . . ?
O45 K4 O13 153.23(9) . . ?
O45 K4 O50 103.25(9) . . ?
O45 K4 O25 96.56(10) . 4_565 ?
O45 K4 O90 98.60(13) . . ?
O45 K4 N91 107.98(10) . . ?
O45 K4 O92 112.36(11) . . ?
O90 K4 Nd3 138.48(9) . . ?
O90 K4 O18 132.20(9) . . ?
O90 K4 O13 103.29(10) . . ?
O90 K4 O50 152.93(12) . . ?
O90 K4 O25 73.52(11) . 4_565 ?
O90 K4 N91 22.09(9) . . ?
O90 K4 O92 44.74(10) . . ?
N91 K4 Nd3 120.26(6) . . ?
O92 K4 Nd3 101.46(7) . . ?
O92 K4 O18 87.63(8) . . ?
O92 K4 O13 74.61(9) . . ?
O92 K4 N91 22.75(8) . . ?
O14 K5 Nd3 35.07(4) 4_566 4_566 ?
O14 K5 O46 58.59(6) 4_566 4_566 ?
O9 K5 Nd3 34.76(5) 4_566 4_566 ?
O9 K5 O14 58.92(7) 4_566 4_566 ?
O9 K5 O46 61.54(7) 4_566 4_566 ?
O46 K5 Nd3 35.45(5) 4_566 4_566 ?
O41 K5 Nd3 112.97(6) 4_666 4_566 ?
O41 K5 O14 146.26(8) 4_666 4_566 ?
O41 K5 O9 101.18(8) 4_666 4_566 ?
O41 K5 O46 88.38(8) 4_666 4_566 ?
O36 K5 Nd3 128.11(8) . 4_566 ?
O36 K5 O14 100.12(9) . 4_566 ?
O36 K5 O9 158.90(10) . 4_566 ?
O36 K5 O46 111.52(9) . 4_566 ?
O36 K5 O41 98.39(10) . 4_666 ?
O93 K5 Nd3 123.23(8) . 4_566 ?
O93 K5 O14 118.42(10) . 4_566 ?
O93 K5 O9 91.07(10) . 4_566 ?
O93 K5 O46 150.47(10) . 4_566 ?
O93 K5 O41 86.34(10) . 4_666 ?
O93 K5 O36 98.00(11) . . ?
N7 O6 Nd3 97.44(16) . . ?
N11 O10 Nd3 97.27(16) . . ?
Nd3 O14 K5 105.80(7) . 4_665 ?
N15 O14 Nd3 96.61(17) . . ?
N15 O14 K5 111.66(18) . 4_665 ?
Nd3 O18 K4 104.52(7) . . ?
N19 O18 Nd3 96.76(17) . . ?
N19 O18 K4 120.57(18) . . ?
Nd3 O13 K4 103.50(8) . . ?
N11 O13 Nd3 96.72(17) . . ?
N11 O13 K4 112.14(19) . . ?
Nd3 O9 K5 107.69(8) . 4_665 ?
N7 O9 Nd3 96.26(17) . . ?
N7 O9 K5 117.69(19) . 4_665 ?
N23 O22 Nd2 96.44(16) . . ?
N27 O26 Nd2 96.06(18) . . ?
N15 O17 Nd3 96.91(17) . . ?
N19 O21 Nd3 97.20(16) . . ?
N31 O30 Nd1 96.94(19) . . ?
N35 O34 Nd2 97.46(18) . . ?
N23 O24 Nd2 97.35(17) . . ?
N35 O37 Nd2 96.67(19) . . ?
N39 O38 Nd1 97.32(17) . . ?
N43 O42 Nd1 97.65(19) . . ?
O18 N19 O21 116.8(2) . . ?
O20 N19 O18 121.8(3) . . ?
O20 N19 O21 121.4(3) . . ?
Nd3 O46 K5 104.72(8) . 4_665 ?
N47 O46 Nd3 96.39(18) . . ?
N47 O46 K5 120.08(19) . 4_665 ?
N27 O28 Nd2 97.58(17) . . ?
O17 N15 O14 116.8(2) . . ?
O16 N15 O14 121.7(3) . . ?
O16 N15 O17 121.5(3) . . ?
N47 O48 Nd3 97.13(17) . . ?
Nd3 O50 K4 107.92(8) . . ?
N51 O50 Nd3 96.78(17) . . ?
N51 O50 K4 117.02(19) . . ?
N43 O44 Nd1 96.43(18) . . ?
C59 N54 C55 109.4(3) . . ?
C59 N54 C61 109.2(3) . . ?
C61 N54 C55 108.9(3) . . ?
C62 N54 C59 109.4(3) . . ?
C62 N54 C55 109.7(3) . . ?
C62 N54 C61 110.2(3) . . ?
C65 N66 C70 109.0(3) . . ?
C65 N66 C67 108.9(3) . . ?
C71 N66 C65 110.2(3) . . ?
C71 N66 C70 110.0(3) . . ?
C71 N66 C67 109.7(3) . . ?
C67 N66 C70 109.0(3) . . ?
N51 O53 Nd3 97.02(17) . . ?
O9 N7 O6 116.4(2) . . ?
O8 N7 O6 121.7(3) . . ?
O8 N7 O9 121.9(3) . . ?
O13 N11 O10 116.8(2) . . ?
O12 N11 O10 122.0(3) . . ?
O12 N11 O13 121.2(3) . . ?
N23 O25 K4 160.8(3) . 4_666 ?
N31 O32 Nd1 96.80(18) . . ?
O26 N27 Nd2 59.08(15) . . ?
O28 N27 Nd2 57.80(14) . . ?
O28 N27 O26 116.9(3) . . ?
O29 N27 Nd2 178.5(2) . . ?
O29 N27 O26 121.8(3) . . ?
O29 N27 O28 121.3(3) . . ?
N39 O41 K5 157.3(2) . 4_565 ?
O22 N23 O24 117.2(2) . . ?
O25 N23 O22 122.1(3) . . ?
O25 N23 O24 120.6(3) . . ?
N39 O40 Nd1 97.21(18) . . ?
O42 N43 O44 117.1(3) . . ?
O45 N43 O42 121.1(3) . . ?
O45 N43 O44 121.8(3) . . ?
C77 N72 C73 108.7(3) . . ?
C77 N72 C79 108.7(3) . . ?
C73 N72 C79 109.1(3) . . ?
C80 N72 C77 110.6(3) . . ?
C80 N72 C73 110.0(3) . . ?
C80 N72 C79 109.7(3) . . ?
C89 N84 C83 109.8(3) . . ?
C89 N84 C88 109.1(3) . . ?
C85 N84 C89 110.0(3) . . ?
C85 N84 C83 109.5(3) . . ?
C85 N84 C88 110.3(3) . . ?
C88 N84 C83 108.1(3) . . ?
N35 O36 K5 165.4(3) . . ?
O37 N35 O34 117.6(3) . . ?
O36 N35 O34 121.4(3) . . ?
O36 N35 O37 121.0(3) . . ?
O38 N39 O40 117.1(3) . . ?
O41 N39 O38 122.2(3) . . ?
O41 N39 O40 120.7(3) . . ?
N43 O45 K4 164.7(3) . . ?
O30 N31 Nd1 58.49(16) . . ?
O30 N31 O32 116.9(3) . . ?
O32 N31 Nd1 58.42(15) . . ?
O33 N31 Nd1 179.6(3) . . ?
O33 N31 O30 121.6(3) . . ?
O33 N31 O32 121.5(3) . . ?
N91 O90 K4 100.7(2) . . ?
O90 N91 K4 57.2(2) . . ?
O90 N91 O93 120.7(4) . . ?
O90 N91 O92 118.3(3) . . ?
O93 N91 K4 172.5(3) . . ?
O92 N91 K4 61.6(2) . . ?
O92 N91 O93 120.9(4) . . ?
N91 O93 K5 161.9(3) . . ?
O50 N51 O53 116.6(3) . . ?
O52 N51 O50 122.2(3) . . ?
O52 N51 O53 121.2(3) . . ?
C101 N97 C98 108.4(4) . . ?
C102 N97 C101 109.9(3) . . ?
C102 N97 C98 110.0(3) . . ?
C96 N97 C101 109.5(4) . . ?
C96 N97 C102 109.6(4) . . ?
C96 N97 C98 109.4(4) . . ?
O46 N47 O48 117.6(3) . . ?
O49 N47 O46 121.9(3) . . ?
O49 N47 O48 120.5(3) . . ?
N91 O92 K4 95.7(2) . . ?
N72 C77 H77A 109.8 . . ?
N72 C77 H77B 109.8 . . ?
N72 C77 C76 109.5(3) . . ?
H77A C77 H77B 108.2 . . ?
C76 C77 H77A 109.8 . . ?
C76 C77 H77B 109.8 . . ?
N66 C65 H65A 109.5 . . ?
N66 C65 H65B 109.5 . . ?
N66 C65 C64 110.9(3) . . ?
H65A C65 H65B 108.1 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
N54 C59 H59A 109.7 . . ?
N54 C59 H59B 109.7 . . ?
N54 C59 C58 109.9(3) . . ?
H59A C59 H59B 108.2 . . ?
C58 C59 H59A 109.7 . . ?
C58 C59 H59B 109.7 . . ?
N66 C70 H70A 109.6 . . ?
N66 C70 H70B 109.6 . . ?
N66 C70 C69 110.3(3) . . ?
H70A C70 H70B 108.1 . . ?
C69 C70 H70A 109.6 . . ?
C69 C70 H70B 109.6 . . ?
H60A C60 H60B 108.2 . . ?
C57 C60 H60A 109.7 . . ?
C57 C60 H60B 109.7 . . ?
C57 C60 C61 109.8(3) . . ?
C61 C60 H60A 109.7 . . ?
C61 C60 H60B 109.7 . . ?
N66 C71 H71A 109.5 . . ?
N66 C71 H71B 109.5 . . ?
N66 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N54 C55 H55A 109.6 . . ?
N54 C55 H55B 109.6 . . ?
N54 C55 C56 110.1(3) . . ?
H55A C55 H55B 108.2 . . ?
C56 C55 H55A 109.6 . . ?
C56 C55 H55B 109.6 . . ?
H78A C78 H78B 108.3 . . ?
C75 C78 H78A 109.9 . . ?
C75 C78 H78B 109.9 . . ?
C75 C78 C79 109.0(3) . . ?
C79 C78 H78A 109.9 . . ?
C79 C78 H78B 109.9 . . ?
C60 C57 H57 110.3 . . ?
C60 C57 C58 108.7(3) . . ?
C60 C57 C56 108.8(3) . . ?
C58 C57 H57 110.3 . . ?
C58 C57 C56 108.3(3) . . ?
C56 C57 H57 110.3 . . ?
N54 C61 C60 110.2(3) . . ?
N54 C61 H61A 109.6 . . ?
N54 C61 H61B 109.6 . . ?
C60 C61 H61A 109.6 . . ?
C60 C61 H61B 109.6 . . ?
H61A C61 H61B 108.1 . . ?
C70 C69 H69A 109.8 . . ?
C70 C69 H69B 109.8 . . ?
H69A C69 H69B 108.2 . . ?
C63 C69 C70 109.6(3) . . ?
C63 C69 H69A 109.8 . . ?
C63 C69 H69B 109.8 . . ?
N54 C62 H62A 109.5 . . ?
N54 C62 H62B 109.5 . . ?
N54 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N84 C89 H89A 109.5 . . ?
N84 C89 H89B 109.5 . . ?
N84 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C69 C63 H63 110.3 . . ?
C69 C63 C64 109.0(3) . . ?
C69 C63 C68 108.8(3) . . ?
C64 C63 H63 110.3 . . ?
C68 C63 H63 110.3 . . ?
C68 C63 C64 108.2(3) . . ?
N72 C73 H73A 109.7 . . ?
N72 C73 H73B 109.7 . . ?
N72 C73 C74 109.8(3) . . ?
H73A C73 H73B 108.2 . . ?
C74 C73 H73A 109.7 . . ?
C74 C73 H73B 109.7 . . ?
C59 C58 H58A 109.7 . . ?
C59 C58 H58B 109.7 . . ?
C57 C58 C59 109.7(3) . . ?
C57 C58 H58A 109.7 . . ?
C57 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
C78 C75 H75 110.5 . . ?
C78 C75 C74 107.5(3) . . ?
C76 C75 C78 108.2(3) . . ?
C76 C75 H75 110.5 . . ?
C76 C75 C74 109.4(3) . . ?
C74 C75 H75 110.5 . . ?
N66 C67 H67A 109.6 . . ?
N66 C67 H67B 109.6 . . ?
N66 C67 C68 110.1(3) . . ?
H67A C67 H67B 108.2 . . ?
C68 C67 H67A 109.6 . . ?
C68 C67 H67B 109.6 . . ?
N72 C79 C78 109.2(3) . . ?
N72 C79 H79A 109.8 . . ?
N72 C79 H79B 109.8 . . ?
C78 C79 H79A 109.8 . . ?
C78 C79 H79B 109.8 . . ?
H79A C79 H79B 108.3 . . ?
C65 C64 C63 109.3(3) . . ?
C65 C64 H64A 109.8 . . ?
C65 C64 H64B 109.8 . . ?
C63 C64 H64A 109.8 . . ?
C63 C64 H64B 109.8 . . ?
H64A C64 H64B 108.3 . . ?
N72 C80 H80A 109.5 . . ?
N72 C80 H80B 109.5 . . ?
N72 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C76 H76A 109.8 . . ?
C77 C76 H76B 109.8 . . ?
C75 C76 C77 109.2(3) . . ?
C75 C76 H76A 109.8 . . ?
C75 C76 H76B 109.8 . . ?
H76A C76 H76B 108.3 . . ?
C73 C74 C75 108.5(3) . . ?
C73 C74 H74A 110.0 . . ?
C73 C74 H74B 110.0 . . ?
C75 C74 H74A 110.0 . . ?
C75 C74 H74B 110.0 . . ?
H74A C74 H74B 108.4 . . ?
H10A C100 H10B 108.3 . . ?
C101 C100 H10A 109.8 . . ?
C101 C100 H10B 109.8 . . ?
C94 C100 H10A 109.8 . . ?
C94 C100 H10B 109.8 . . ?
C94 C100 C101 109.3(3) . . ?
C55 C56 C57 109.9(3) . . ?
C55 C56 H56A 109.7 . . ?
C55 C56 H56B 109.7 . . ?
C57 C56 H56A 109.7 . . ?
C57 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
N97 C101 C100 110.1(4) . . ?
N97 C101 H10C 109.6 . . ?
N97 C101 H10D 109.6 . . ?
C100 C101 H10C 109.6 . . ?
C100 C101 H10D 109.6 . . ?
H10C C101 H10D 108.2 . . ?
N84 C85 H85A 109.7 . . ?
N84 C85 H85B 109.7 . . ?
N84 C85 C86 109.8(4) . . ?
H85A C85 H85B 108.2 . . ?
C86 C85 H85A 109.7 . . ?
C86 C85 H85B 109.7 . . ?
C63 C68 H68A 109.7 . . ?
C63 C68 H68B 109.7 . . ?
C67 C68 C63 109.6(3) . . ?
C67 C68 H68A 109.7 . . ?
C67 C68 H68B 109.7 . . ?
H68A C68 H68B 108.2 . . ?
N84 C83 H83A 109.9 . . ?
N84 C83 H83B 109.9 . . ?
N84 C83 C82 109.1(3) . . ?
H83A C83 H83B 108.3 . . ?
C82 C83 H83A 109.9 . . ?
C82 C83 H83B 109.9 . . ?
C87 C81 H81 110.3 . . ?
C87 C81 C86 108.1(5) . . ?
C82 C81 H81 110.3 . . ?
C82 C81 C87 109.2(5) . . ?
C82 C81 C86 108.7(5) . . ?
C86 C81 H81 110.3 . . ?
N84 C88 H88A 109.8 . . ?
N84 C88 H88B 109.8 . . ?
N84 C88 C87 109.6(3) . . ?
H88A C88 H88B 108.2 . . ?
C87 C88 H88A 109.8 . . ?
C87 C88 H88B 109.8 . . ?
C81 C87 C88 110.0(4) . . ?
C81 C87 H87A 109.7 . . ?
C81 C87 H87B 109.7 . . ?
C88 C87 H87A 109.7 . . ?
C88 C87 H87B 109.7 . . ?
H87A C87 H87B 108.2 . . ?
C100 C94 H94 110.5 . . ?
C100 C94 C95 108.4(4) . . ?
C100 C94 C99 107.4(5) . . ?
C95 C94 H94 110.5 . . ?
C99 C94 H94 110.5 . . ?
C99 C94 C95 109.3(4) . . ?
C94 C95 H95A 109.9 . . ?
C94 C95 H95B 109.9 . . ?
H95A C95 H95B 108.3 . . ?
C96 C95 C94 109.0(4) . . ?
C96 C95 H95A 109.9 . . ?
C96 C95 H95B 109.9 . . ?
N97 C102 H10E 109.5 . . ?
N97 C102 H10F 109.5 . . ?
N97 C102 H10G 109.5 . . ?
H10E C102 H10F 109.5 . . ?
H10E C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
N97 C96 C95 111.7(4) . . ?
N97 C96 H96A 109.3 . . ?
N97 C96 H96B 109.3 . . ?
C95 C96 H96A 109.3 . . ?
C95 C96 H96B 109.3 . . ?
H96A C96 H96B 107.9 . . ?
N97 C98 H98A 109.6 . . ?
N97 C98 H98B 109.6 . . ?
H98A C98 H98B 108.2 . . ?
C99 C98 N97 110.1(4) . . ?
C99 C98 H98A 109.6 . . ?
C99 C98 H98B 109.6 . . ?
C83 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
C81 C82 C83 110.5(4) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 108.1 . . ?
C94 C99 H99A 109.6 . . ?
C94 C99 H99B 109.6 . . ?
C98 C99 C94 110.4(4) . . ?
C98 C99 H99A 109.6 . . ?
C98 C99 H99B 109.6 . . ?
H99A C99 H99B 108.1 . . ?
C85 C86 H86A 109.7 . . ?
C85 C86 H86B 109.7 . . ?
C81 C86 C85 109.7(4) . . ?
C81 C86 H86A 109.7 . . ?
C81 C86 H86B 109.7 . . ?
H86A C86 H86B 108.2 . . ?

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
Nd1 O30 N31 O32 -0.4(3) . . . . ?
Nd1 O30 N31 O33 179.5(3) . . . . ?
Nd1 O38 N39 O41 179.5(3) . . . . ?
Nd1 O38 N39 O40 -0.7(3) . . . . ?
Nd1 O42 N43 O44 3.7(3) . . . . ?
Nd1 O42 N43 O45 -177.0(3) . . . . ?
Nd1 O44 N43 O42 -3.7(3) . . . . ?
Nd1 O44 N43 O45 177.1(3) . . . . ?
Nd1 O32 N31 O30 0.4(3) . . . . ?
Nd1 O32 N31 O33 -179.5(3) . . . . ?
Nd1 O40 N39 O38 0.7(3) . . . . ?
Nd1 O40 N39 O41 -179.5(3) . . . . ?
Nd2 O22 N23 O24 -2.6(3) . . . . ?
Nd2 O22 N23 O25 178.2(3) . . . . ?
Nd2 O26 N27 O28 -0.2(3) . . . . ?
Nd2 O26 N27 O29 -178.5(3) . . . . ?
Nd2 O34 N35 O37 0.3(3) . . . . ?
Nd2 O34 N35 O36 178.9(3) . . . . ?
Nd2 O24 N23 O22 2.6(3) . . . . ?
Nd2 O24 N23 O25 -178.2(3) . . . . ?
Nd2 O37 N35 O34 -0.3(3) . . . . ?
Nd2 O37 N35 O36 -178.9(3) . . . . ?
Nd2 O28 N27 O26 0.2(3) . . . . ?
Nd2 O28 N27 O29 178.6(3) . . . . ?
Nd3 O6 N7 O9 -8.6(3) . . . . ?
Nd3 O6 N7 O8 171.6(3) . . . . ?
Nd3 O10 N11 O13 3.4(3) . . . . ?
Nd3 O10 N11 O12 -177.7(3) . . . . ?
Nd3 O14 N15 O17 -7.6(3) . . . . ?
Nd3 O14 N15 O16 171.6(3) . . . . ?
Nd3 O18 N19 O21 2.7(3) . . . . ?
Nd3 O18 N19 O20 -176.9(3) . . . . ?
Nd3 O13 N11 O10 -3.4(3) . . . . ?
Nd3 O13 N11 O12 177.7(3) . . . . ?
Nd3 O9 N7 O6 8.5(3) . . . . ?
Nd3 O9 N7 O8 -171.7(3) . . . . ?
Nd3 O17 N15 O14 7.6(3) . . . . ?
Nd3 O17 N15 O16 -171.6(3) . . . . ?
Nd3 O21 N19 O18 -2.7(3) . . . . ?
Nd3 O21 N19 O20 176.9(2) . . . . ?
Nd3 O46 N47 O48 0.1(3) . . . . ?
Nd3 O46 N47 O49 178.0(3) . . . . ?
Nd3 O48 N47 O46 -0.1(3) . . . . ?
Nd3 O48 N47 O49 -178.0(3) . . . . ?
Nd3 O50 N51 O53 -6.7(3) . . . . ?
Nd3 O50 N51 O52 174.2(3) . . . . ?
Nd3 O53 N51 O50 6.7(3) . . . . ?
Nd3 O53 N51 O52 -174.2(3) . . . . ?
K4 O18 N19 O21 114.0(2) . . . . ?
K4 O18 N19 O20 -65.6(3) . . . . ?
K4 O13 N11 O10 104.1(3) . . . . ?
K4 O13 N11 O12 -74.7(3) . . . . ?
K4 O50 N51 O53 107.4(2) . . . . ?
K4 O50 N51 O52 -71.7(4) . . . . ?
K4 O25 N23 O22 6.3(9) 4_666 . . . ?
K4 O25 N23 O24 -172.9(6) 4_666 . . . ?
K4 O90 N91 O93 -171.5(3) . . . . ?
K4 O90 N91 O92 7.4(4) . . . . ?
K5 O14 N15 O17 -117.5(2) 4_665 . . . ?
K5 O14 N15 O16 61.7(3) 4_665 . . . ?
K5 O9 N7 O6 -105.2(3) 4_665 . . . ?
K5 O9 N7 O8 74.6(3) 4_665 . . . ?
K5 O46 N47 O48 -111.1(3) 4_665 . . . ?
K5 O46 N47 O49 66.9(4) 4_665 . . . ?
K5 O41 N39 O38 13.6(8) 4_565 . . . ?
K5 O41 N39 O40 -166.3(4) 4_565 . . . ?
K5 O36 N35 O34 51.5(11) . . . . ?
K5 O36 N35 O37 -130.0(9) . . . . ?
O42 N43 O45 K4 141.1(10) . . . . ?
O44 N43 O45 K4 -39.8(13) . . . . ?
N54 C59 C58 C57 5.7(4) . . . . ?
N54 C55 C56 C57 5.3(4) . . . . ?
N66 C65 C64 C63 6.3(5) . . . . ?
N66 C70 C69 C63 6.6(4) . . . . ?
N66 C67 C68 C63 6.9(5) . . . . ?
N72 C77 C76 C75 -16.2(4) . . . . ?
N72 C73 C74 C75 -18.6(4) . . . . ?
N84 C85 C86 C81 7.0(7) . . . . ?
N84 C83 C82 C81 7.0(7) . . . . ?
N84 C88 C87 C81 4.2(6) . . . . ?
O90 N91 O93 K5 -121.3(9) . . . . ?
O90 N91 O92 K4 -7.0(4) . . . . ?
O93 N91 O92 K4 171.8(3) . . . . ?
N97 C98 C99 C94 3.9(7) . . . . ?
O92 N91 O93 K5 59.9(11) . . . . ?
C77 N72 C73 C74 70.3(4) . . . . ?
C77 N72 C79 C78 -49.9(4) . . . . ?
C65 N66 C70 C69 -63.1(4) . . . . ?
C65 N66 C67 C68 55.3(4) . . . . ?
C59 N54 C55 C56 -63.0(4) . . . . ?
C59 N54 C61 C60 56.1(4) . . . . ?
C70 N66 C65 C64 55.5(4) . . . . ?
C70 N66 C67 C68 -63.5(4) . . . . ?
C70 C69 C63 C64 55.0(4) . . . . ?
C70 C69 C63 C68 -62.8(4) . . . . ?
C60 C57 C58 C59 55.9(4) . . . . ?
C60 C57 C56 C55 -62.1(4) . . . . ?
C71 N66 C65 C64 176.3(3) . . . . ?
C71 N66 C70 C69 176.0(3) . . . . ?
C71 N66 C67 C68 176.0(3) . . . . ?
C55 N54 C59 C58 56.4(4) . . . . ?
C55 N54 C61 C60 -63.3(4) . . . . ?
C78 C75 C76 C77 -49.5(4) . . . . ?
C78 C75 C74 C73 70.3(4) . . . . ?
C57 C60 C61 N54 6.0(5) . . . . ?
C61 N54 C59 C58 -62.7(4) . . . . ?
C61 N54 C55 C56 56.2(4) . . . . ?
C61 C60 C57 C58 -62.6(4) . . . . ?
C61 C60 C57 C56 55.2(4) . . . . ?
C69 C63 C64 C65 -62.6(4) . . . . ?
C69 C63 C68 C67 55.0(4) . . . . ?
C62 N54 C59 C58 176.7(3) . . . . ?
C62 N54 C55 C56 177.0(3) . . . . ?
C62 N54 C61 C60 176.3(3) . . . . ?
C89 N84 C85 C86 175.5(4) . . . . ?
C89 N84 C83 C82 176.8(4) . . . . ?
C89 N84 C88 C87 176.9(4) . . . . ?
C73 N72 C77 C76 -49.4(4) . . . . ?
C73 N72 C79 C78 68.5(4) . . . . ?
C58 C57 C56 C55 55.9(4) . . . . ?
C75 C78 C79 N72 -16.1(5) . . . . ?
C67 N66 C65 C64 -63.4(4) . . . . ?
C67 N66 C70 C69 55.6(4) . . . . ?
C79 N72 C77 C76 69.2(4) . . . . ?
C79 N72 C73 C74 -48.1(4) . . . . ?
C79 C78 C75 C76 68.4(4) . . . . ?
C79 C78 C75 C74 -49.7(4) . . . . ?
C64 C63 C68 C67 -63.2(4) . . . . ?
C80 N72 C77 C76 -170.3(3) . . . . ?
C80 N72 C73 C74 -168.4(3) . . . . ?
C80 N72 C79 C78 -170.9(3) . . . . ?
C76 C75 C74 C73 -47.0(4) . . . . ?
C74 C75 C76 C77 67.3(4) . . . . ?
C100 C94 C95 C96 -62.5(6) . . . . ?
C100 C94 C99 C98 57.7(6) . . . . ?
C56 C57 C58 C59 -62.2(4) . . . . ?
C101 N97 C96 C95 56.0(5) . . . . ?
C101 N97 C98 C99 -62.4(6) . . . . ?
C101 C100 C94 C95 55.7(5) . . . . ?
C101 C100 C94 C99 -62.4(5) . . . . ?
C85 N84 C83 C82 55.9(5) . . . . ?
C85 N84 C88 C87 -62.1(5) . . . . ?
C68 C63 C64 C65 55.5(4) . . . . ?
C83 N84 C85 C86 -63.7(5) . . . . ?
C83 N84 C88 C87 57.7(5) . . . . ?
C88 N84 C85 C86 55.2(5) . . . . ?
C88 N84 C83 C82 -64.3(5) . . . . ?
C87 C81 C82 C83 55.0(6) . . . . ?
C87 C81 C86 C85 -63.5(6) . . . . ?
C94 C100 C101 N97 4.9(6) . . . . ?
C94 C95 C96 N97 5.7(6) . . . . ?
C95 C94 C99 C98 -59.8(7) . . . . ?
C102 N97 C101 C100 177.4(4) . . . . ?
C102 N97 C96 C95 176.6(4) . . . . ?
C102 N97 C98 C99 177.3(5) . . . . ?
C96 N97 C101 C100 -62.2(5) . . . . ?
C96 N97 C98 C99 56.9(6) . . . . ?
C98 N97 C101 C100 57.1(5) . . . . ?
C98 N97 C96 C95 -62.7(5) . . . . ?
C82 C81 C87 C88 -61.5(6) . . . . ?
C82 C81 C86 C85 54.9(7) . . . . ?
C99 C94 C95 C96 54.3(6) . . . . ?
C86 C81 C87 C88 56.5(6) . . . . ?
C86 C81 C82 C83 -62.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.959
_oxdiff_exptl_absorpt_empirical_full_min 0.604
# start Validation Reply Form
_vrf_PLAT241_1_153k              
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O90 Check 
RESPONSE: The problem is caused by the heavy atom effect, but this does 
not affect the correctness of the structure.
;
# 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_1_300k
_database_code_depnum_ccdc_archive 'CCDC 2400884'
loop_
_audit_author_name
_audit_author_address
'Lingping Wang'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2024-11-06 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_audit_creation_date             2024-11-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'K2 N13 Nd2 O39, 4(C8 N), C7'
_chemical_formula_sum            'C39 K2 N17 Nd2 O39'
_chemical_formula_weight         1697.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N K Nd'
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'
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'
Nd Nd -0.1943 3.0179 '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           10
_space_group_name_H-M_alt        'P 1 2/m 1'
_space_group_name_Hall           '-P 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'-x, -y, -z'
'x, -y, z'

_cell_length_a                   13.0202(5)
_cell_length_b                   9.9730(3)
_cell_length_c                   13.9707(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.914(4)
_cell_angle_gamma                90
_cell_volume                     1775.02(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8856
_cell_measurement_temperature    299.98(10)
_cell_measurement_theta_max      31.0520
_cell_measurement_theta_min      2.0650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.665
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             823
_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  0.0282
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.798
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16187
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.988
_diffrn_reflns_theta_min         2.400
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.798
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -12.00   0.50    0.17    --   -5.92 -66.00  87.00  112
  2  ω    -18.00  27.00   0.50    0.17    --   -5.92 -99.00 120.00   90
  3  ω    -17.00  27.00   0.50    0.17    --   -5.92 -99.00 -60.00   88
  4  ω     -8.00  17.00   0.50    0.17    --    4.75 -37.00 -90.00   50
  5  ω    -22.00  67.00   0.50    0.17    --   -5.92  66.00-137.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0372405000
_diffrn_orient_matrix_UB_12      -0.0487467000
_diffrn_orient_matrix_UB_13      0.0074714000
_diffrn_orient_matrix_UB_21      -0.0353690000
_diffrn_orient_matrix_UB_22      0.0231398000
_diffrn_orient_matrix_UB_23      -0.0423348000
_diffrn_orient_matrix_UB_31      0.0214738000
_diffrn_orient_matrix_UB_32      -0.0463437000
_diffrn_orient_matrix_UB_33      -0.0290534000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3295
_reflns_number_total             5958
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4754
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1608
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C5-C2 = C6-C5 = C8-C6 = C8-C4 = N00K-C4 = N00K-C2 = N00K-C28 = N00K-C3
 1.5 with sigma of 0.02
 C28-C9
 1.5 with sigma of 0.02
 C9-C6
 1.5 with sigma of 0.02
 N00K-C6
 2.5 with sigma of 0.04
 C8-N00K
 2.5 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
C6 \\sim N00K \\sim C2 \\sim C2 \\sim C3 \\sim C4 \\sim C28 \\sim C5 \\sim C5
\\sim C8 \\sim C9: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C10 \\sim C00W \\sim C1 \\sim C10 \\sim C10 \\sim C7 \\sim C7 \\sim C7 \\sim C7
\\sim C10 \\sim C1 \\sim C00W: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(C5) \\sim Ueq, Uanis(N00K) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C28) \\sim Ueq,
Uanis(C5) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C6) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: O00E(0.5) O00H(0.5) O00J(0.5) O00L(0.5) O00M(0.5) O00N(0.5)
 O00O(0.5) O00P(0.5) O00Q(0.5) O00T(0.5) O00U(0.5) O00V(0.5) C4(0.25) C8(0.25)
 C9(0.25) C28(0.25) C1(0.25) C7(0.5) C10(0.5) O2(0.1875) O3(0.1875) O1(0.375)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd01 Nd 1.000000 1.000000 0.500000 0.04668(15) Uani 1 4 d S T P . .
Nd02 Nd 0.500000 0.500000 0.000000 0.05147(16) Uani 1 4 d S T P . .
K003 K 0.64492(11) 0.500000 0.31508(9) 0.0622(3) Uani 1 2 d S T P . .
N004 N 0.7308(4) 1.000000 0.1170(3) 0.0570(10) Uani 1 2 d S T P . .
N005 N 0.4680(4) 0.2900(4) 0.1469(3) 0.0761(10) Uani 1 1 d . . . . .
N006 N 0.8426(4) 0.7861(4) 0.4153(3) 0.0797(11) Uani 1 1 d . . . . .
O007 O 0.7793(4) 0.7006(5) 0.3798(4) 0.1398(18) Uani 1 1 d . . . . .
N008 N 0.9153(6) 1.000000 0.6837(4) 0.0824(16) Uani 1 2 d S T P . .
O009 O 0.4531(4) 0.2077(5) 0.2082(3) 0.1281(17) Uani 1 1 d . . . . .
N00A N 0.2654(5) 0.500000 -0.0827(5) 0.0821(16) Uani 1 2 d S T P . .
O O 0.1719(5) 0.500000 -0.1098(6) 0.149(3) Uani 1 2 d S T P . .
C00C C 0.6652(6) 1.000000 0.0133(5) 0.094(2) Uani 1 2 d S T P . .
C00D C 0.7371(7) 1.000000 -0.0591(6) 0.122(4) Uani 1 2 d S T P . .
O00E O 0.3912(5) 0.3299(7) 0.0793(5) 0.0714(15) Uani 0.5 1 d . . P . .
C00F C 0.8500(7) 1.000000 -0.0057(6) 0.088(2) Uani 1 2 d S T P . .
C00G C 0.7990(5) 0.8784(5) 0.1317(4) 0.0888(15) Uani 1 1 d . . . . .
O00H O 0.4891(6) 0.2580(6) 0.0664(5) 0.0740(16) Uani 0.5 1 d . . P . .
O00I O 0.8764(7) 1.000000 0.7588(5) 0.148(3) Uani 1 2 d S T P . .
O00J O 0.8203(6) 0.9139(8) 0.4021(6) 0.0723(19) Uani 0.5 1 d . . P . .
N00K N 0.0963(9) 0.500000 0.3148(7) 0.121(2) Uani 1 2 d DS TU P A .
O00L O 0.8493(6) 0.8269(7) 0.4986(6) 0.0798(18) Uani 0.5 1 d . . P . .
O00M O 0.4721(7) 0.4147(8) 0.1678(6) 0.0704(18) Uani 0.5 1 d . . P . .
O00N O 0.9277(6) 0.7582(6) 0.4601(6) 0.0833(18) Uani 0.5 1 d . . P . .
O00O O 0.5554(6) 0.3311(7) 0.1447(5) 0.0678(17) Uani 0.5 1 d . . P . .
O00P O 0.9105(7) 0.8282(8) 0.3692(6) 0.0763(19) Uani 0.5 1 d . . P . .
O00Q O 0.9896(6) 1.0713(9) 0.6755(5) 0.0745(19) Uani 0.5 1 d . . P . .
C00R C 0.6607(7) 1.000000 0.1916(7) 0.106(3) Uani 1 2 d S T P . .
C00S C 0.8724(6) 0.8784(7) 0.0607(5) 0.112(2) Uani 1 1 d . . . . .
O00T O 0.8774(5) 0.9230(7) 0.6136(5) 0.0744(16) Uani 0.5 1 d . . P . .
O00U O 0.3259(6) 0.5648(8) -0.1196(5) 0.0689(17) Uani 0.5 1 d . . P . .
O00V O 0.3090(5) 0.4191(7) -0.0111(5) 0.0776(16) Uani 0.5 1 d . . P . .
C00W C 0.4351(16) 0.000000 0.4168(17) 0.206(7) Uani 1 2 d S TU P . .
C2 C 0.0733(14) 0.6271(14) 0.2560(12) 0.247(6) Uani 1 1 d D U . . .
C3 C 0.0378(16) 0.500000 0.3947(14) 0.221(8) Uani 1 2 d DS TU P A .
C4 C 0.2093(17) 0.500000 0.345(2) 0.193(10) Uani 0.5 2 d DS TU P A 1
C5 C 0.1435(13) 0.6262(14) 0.1797(12) 0.242(6) Uani 1 1 d D U . . .
C6 C 0.204(2) 0.500000 0.177(2) 0.314(11) Uani 1 2 d DS TU P A .
C8 C 0.281(2) 0.500000 0.277(3) 0.254(14) Uani 0.5 2 d DS TU P A 1
C9 C 0.086(3) 0.500000 0.132(4) 0.253(14) Uani 0.5 2 d DS TU P A 2
C28 C 0.022(3) 0.500000 0.214(2) 0.268(13) Uani 0.5 2 d DS TU P A 2
C1 C 0.517(3) 0.000000 0.376(4) 0.200(12) Uani 0.5 2 d S TU P . .
C7 C 0.434(2) -0.091(3) 0.546(2) 0.250(15) Uani 0.5 1 d . . P . .
C10 C 0.449(3) 0.132(2) 0.4531(15) 0.196(9) Uani 0.5 1 d . U P . .
N1 N 0.500000 0.500000 0.500000 0.169(7) Uani 1 4 d S T P . .
O2 O 0.593(3) 0.500000 0.492(2) 0.135(8) Uani 0.375 2 d S TU P . .
O3 O 0.477(3) 0.500000 0.406(3) 0.188(11) Uani 0.375 2 d S TU P . .
O1 O 0.557(2) 0.426(3) 0.465(2) 0.198(9) Uani 0.375 1 d . U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd01 O00P 2.599(7) . ?
Nd01 O00P 2.599(7) 3_776 ?
Nd01 O00P 2.599(7) 4_575 ?
Nd01 O00P 2.599(7) 2_756 ?
Nd01 O00Q 2.583(7) 4_575 ?
Nd01 O00Q 2.583(7) 2_756 ?
Nd01 O00Q 2.583(7) . ?
Nd01 O00Q 2.583(7) 3_776 ?
Nd01 O00T 2.589(6) . ?
Nd01 O00T 2.589(6) 3_776 ?
Nd01 O00T 2.589(6) 4_575 ?
Nd01 O00T 2.589(6) 2_756 ?
Nd02 O00E 2.600(6) 2_655 ?
Nd02 O00E 2.600(6) . ?
Nd02 O00E 2.600(6) 3_665 ?
Nd02 O00E 2.600(6) 4_565 ?
Nd02 O00M 2.589(8) 4_565 ?
Nd02 O00M 2.589(8) 2_655 ?
Nd02 O00M 2.589(8) . ?
Nd02 O00M 2.589(8) 3_665 ?
Nd02 O00V 2.588(7) . ?
Nd02 O00V 2.588(7) 4_565 ?
Nd02 O00V 2.588(7) 2_655 ?
Nd02 O00V 2.588(7) 3_665 ?
K003 O007 2.689(4) 4_565 ?
K003 O007 2.689(4) . ?
K003 O00M 2.847(8) 4_565 ?
K003 O00M 2.847(8) . ?
K003 O00O 2.952(8) 4_565 ?
K003 O00O 2.952(8) . ?
K003 O00U 2.907(7) 2_655 ?
K003 O00U 2.907(7) 3_665 ?
K003 O2 2.70(3) . ?
K003 O3 2.75(3) . ?
K003 O1 2.69(3) . ?
K003 O1 2.69(3) 4_565 ?
N004 C00C 1.523(9) . ?
N004 C00G 1.492(6) 4_575 ?
N004 C00G 1.492(6) . ?
N004 C00R 1.519(8) . ?
N005 O009 1.231(5) . ?
N005 O00E 1.288(7) . ?
N005 O00H 1.252(7) . ?
N005 O00M 1.277(9) . ?
N005 O00O 1.216(8) . ?
N006 O007 1.218(5) . ?
N006 O00J 1.312(9) . ?
N006 O00L 1.218(8) . ?
N006 O00N 1.187(8) . ?
N006 O00P 1.268(9) . ?
N008 O00I 1.254(8) . ?
N008 O00Q 1.225(9) . ?
N008 O00Q 1.225(9) 4_575 ?
N008 O00T 1.262(8) . ?
N008 O00T 1.262(8) 4_575 ?
N00A O 1.198(8) . ?
N00A O00U 1.212(9) 4_565 ?
N00A O00U 1.212(9) . ?
N00A O00V 1.319(8) . ?
N00A O00V 1.319(8) 4_565 ?
C00C C00D 1.514(11) . ?
C00D C00F 1.504(12) . ?
O00E O00H 1.505(10) . ?
O00E O00M 1.677(10) . ?
O00E O00V 1.725(9) . ?
C00F C00S 1.519(8) 4_575 ?
C00F C00S 1.519(8) . ?
C00G C00S 1.513(8) . ?
O00H O00O 1.444(10) . ?
O00J O00J 1.718(16) 4_575 ?
O00J O00L 1.582(11) . ?
O00J O00P 1.596(12) . ?
N00K C2 1.507(13) 4_565 ?
N00K C2 1.507(13) . ?
N00K C3 1.475(13) . ?
N00K C4 1.444(18) . ?
N00K C28 1.54(2) . ?
O00L O00N 1.424(11) . ?
O00M O00M 1.701(15) 4_565 ?
O00M O00O 1.456(11) . ?
O00N O00P 1.426(11) . ?
O00Q O00Q 1.422(18) 4_575 ?
O00Q O00T 1.537(10) 4_575 ?
O00T O00T 1.535(15) 4_575 ?
O00U O00U 1.292(16) 4_565 ?
O00U O00V 1.583(10) 4_565 ?
O00V O00V 1.613(15) 4_565 ?
C00W C1 1.31(3) . ?
C00W C7 2.02(3) . ?
C00W C7 1.91(3) 2_656 ?
C00W C7 1.91(3) 3_656 ?
C00W C7 2.02(3) 4 ?
C00W C10 1.41(3) . ?
C00W C10 1.41(3) 4 ?
C2 C5 1.540(13) . ?
C2 C28 1.50(2) . ?
C4 C8 1.457(19) . ?
C5 C6 1.488(15) . ?
C5 C9 1.55(3) . ?
C6 C8 1.543(19) . ?
C6 C9 1.54(2) . ?
C9 C28 1.55(2) . ?
C1 C7 1.45(5) 2_656 ?
C1 C7 1.45(5) 3_656 ?
C1 C10 2.01(4) . ?
C1 C10 2.01(4) 4 ?
C7 C7 1.81(6) 4 ?
C7 C10 1.41(3) 4 ?
C7 C10 1.57(4) 3_656 ?
C10 C10 1.66(6) 2_656 ?
N1 O2 1.23(3) . ?
N1 O2 1.23(3) 3_666 ?
N1 O3 1.28(4) 3_666 ?
N1 O3 1.28(4) . ?
N1 O1 1.22(3) . ?
N1 O1 1.22(3) 2_656 ?
N1 O1 1.22(3) 3_666 ?
N1 O1 1.22(3) 4_565 ?
O2 O3 1.72(5) . ?
O2 O1 0.92(3) 4_565 ?
O2 O1 0.92(3) . ?
O3 O1 1.39(4) . ?
O3 O1 1.39(4) 4_565 ?
O1 O1 1.48(5) 4_565 ?

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
O00P Nd01 O00P 82.5(4) 3_776 2_756 ?
O00P Nd01 O00P 97.5(4) . 2_756 ?
O00P Nd01 O00P 180.0 4_575 2_756 ?
O00P Nd01 O00P 97.5(4) 3_776 4_575 ?
O00P Nd01 O00P 82.5(4) . 4_575 ?
O00P Nd01 O00P 180.0 . 3_776 ?
O00Q Nd01 O00P 112.5(3) 4_575 . ?
O00Q Nd01 O00P 112.5(3) . 4_575 ?
O00Q Nd01 O00P 138.2(3) 2_756 2_756 ?
O00Q Nd01 O00P 138.2(3) . . ?
O00Q Nd01 O00P 112.5(3) 2_756 3_776 ?
O00Q Nd01 O00P 112.5(3) 3_776 2_756 ?
O00Q Nd01 O00P 41.8(3) . 3_776 ?
O00Q Nd01 O00P 138.2(3) 3_776 3_776 ?
O00Q Nd01 O00P 67.5(3) . 2_756 ?
O00Q Nd01 O00P 67.5(3) 2_756 . ?
O00Q Nd01 O00P 67.5(3) 3_776 4_575 ?
O00Q Nd01 O00P 41.8(3) 4_575 2_756 ?
O00Q Nd01 O00P 138.2(3) 4_575 4_575 ?
O00Q Nd01 O00P 67.5(3) 4_575 3_776 ?
O00Q Nd01 O00P 41.8(3) 3_776 . ?
O00Q Nd01 O00P 41.8(3) 2_756 4_575 ?
O00Q Nd01 O00Q 148.0(4) 3_776 4_575 ?
O00Q Nd01 O00Q 180.0 4_575 2_756 ?
O00Q Nd01 O00Q 32.0(4) 3_776 2_756 ?
O00Q Nd01 O00Q 32.0(4) 4_575 . ?
O00Q Nd01 O00Q 180.0 3_776 . ?
O00Q Nd01 O00Q 148.0(4) 2_756 . ?
O00Q Nd01 O00T 131.3(2) 3_776 . ?
O00Q Nd01 O00T 145.4(2) 4_575 3_776 ?
O00Q Nd01 O00T 48.7(2) . . ?
O00Q Nd01 O00T 34.6(2) 4_575 . ?
O00Q Nd01 O00T 131.3(2) . 3_776 ?
O00Q Nd01 O00T 145.4(2) 2_756 . ?
O00Q Nd01 O00T 48.7(2) 4_575 4_575 ?
O00Q Nd01 O00T 34.6(2) 2_756 3_776 ?
O00Q Nd01 O00T 34.6(2) . 4_575 ?
O00Q Nd01 O00T 48.7(2) 2_756 2_756 ?
O00Q Nd01 O00T 131.3(2) 4_575 2_756 ?
O00Q Nd01 O00T 34.6(2) 3_776 2_756 ?
O00Q Nd01 O00T 48.7(2) 3_776 3_776 ?
O00Q Nd01 O00T 145.4(2) 3_776 4_575 ?
O00Q Nd01 O00T 131.3(2) 2_756 4_575 ?
O00Q Nd01 O00T 145.4(2) . 2_756 ?
O00T Nd01 O00P 89.5(2) 4_575 4_575 ?
O00T Nd01 O00P 112.5(3) 3_776 2_756 ?
O00T Nd01 O00P 112.5(3) 4_575 . ?
O00T Nd01 O00P 67.5(3) . 2_756 ?
O00T Nd01 O00P 89.5(2) 2_756 2_756 ?
O00T Nd01 O00P 89.5(2) 3_776 3_776 ?
O00T Nd01 O00P 112.5(3) 2_756 3_776 ?
O00T Nd01 O00P 90.5(2) 2_756 4_575 ?
O00T Nd01 O00P 90.5(2) . 3_776 ?
O00T Nd01 O00P 90.5(2) 4_575 2_756 ?
O00T Nd01 O00P 112.5(3) . 4_575 ?
O00T Nd01 O00P 89.5(2) . . ?
O00T Nd01 O00P 67.5(3) 2_756 . ?
O00T Nd01 O00P 67.5(3) 4_575 3_776 ?
O00T Nd01 O00P 90.5(2) 3_776 . ?
O00T Nd01 O00P 67.5(3) 3_776 4_575 ?
O00T Nd01 O00T 180.0 4_575 2_756 ?
O00T Nd01 O00T 34.5(3) 3_776 2_756 ?
O00T Nd01 O00T 145.5(3) 3_776 4_575 ?
O00T Nd01 O00T 145.5(3) . 2_756 ?
O00T Nd01 O00T 34.5(3) . 4_575 ?
O00T Nd01 O00T 180.0 . 3_776 ?
O00E Nd02 O00E 81.5(3) . 4_565 ?
O00E Nd02 O00E 180.0(3) 2_655 4_565 ?
O00E Nd02 O00E 81.5(3) 3_665 2_655 ?
O00E Nd02 O00E 180.0 . 3_665 ?
O00E Nd02 O00E 98.5(3) . 2_655 ?
O00E Nd02 O00E 98.5(3) 3_665 4_565 ?
O00M Nd02 O00E 111.2(2) 3_665 4_565 ?
O00M Nd02 O00E 142.3(2) . 3_665 ?
O00M Nd02 O00E 68.8(2) 4_565 . ?
O00M Nd02 O00E 37.7(2) 4_565 4_565 ?
O00M Nd02 O00E 111.2(2) 2_655 . ?
O00M Nd02 O00E 68.8(2) . 4_565 ?
O00M Nd02 O00E 142.3(2) 4_565 2_655 ?
O00M Nd02 O00E 142.3(2) 3_665 . ?
O00M Nd02 O00E 111.2(2) 4_565 3_665 ?
O00M Nd02 O00E 37.7(2) 2_655 2_655 ?
O00M Nd02 O00E 68.8(2) 2_655 3_665 ?
O00M Nd02 O00E 111.2(2) . 2_655 ?
O00M Nd02 O00E 37.7(2) 3_665 3_665 ?
O00M Nd02 O00E 37.7(2) . . ?
O00M Nd02 O00E 68.8(2) 3_665 2_655 ?
O00M Nd02 O00E 142.3(2) 2_655 4_565 ?
O00M Nd02 O00M 38.4(3) 4_565 . ?
O00M Nd02 O00M 180.0 3_665 . ?
O00M Nd02 O00M 141.6(3) 2_655 . ?
O00M Nd02 O00M 180.0 4_565 2_655 ?
O00M Nd02 O00M 38.4(3) 2_655 3_665 ?
O00M Nd02 O00M 141.6(3) 4_565 3_665 ?
O00V Nd02 O00E 111.8(2) 2_655 . ?
O00V Nd02 O00E 68.2(2) 3_665 2_655 ?
O00V Nd02 O00E 111.8(2) 4_565 3_665 ?
O00V Nd02 O00E 141.1(2) . 3_665 ?
O00V Nd02 O00E 38.9(2) 2_655 2_655 ?
O00V Nd02 O00E 38.9(2) 3_665 3_665 ?
O00V Nd02 O00E 68.2(2) . 4_565 ?
O00V Nd02 O00E 141.1(2) 4_565 2_655 ?
O00V Nd02 O00E 38.9(2) 4_565 4_565 ?
O00V Nd02 O00E 111.8(2) 3_665 4_565 ?
O00V Nd02 O00E 68.2(2) 4_565 . ?
O00V Nd02 O00E 141.1(2) 3_665 . ?
O00V Nd02 O00E 68.2(2) 2_655 3_665 ?
O00V Nd02 O00E 111.8(2) . 2_655 ?
O00V Nd02 O00E 141.1(2) 2_655 4_565 ?
O00V Nd02 O00E 38.9(2) . . ?
O00V Nd02 O00M 81.0(2) 3_665 2_655 ?
O00V Nd02 O00M 68.9(2) 3_665 3_665 ?
O00V Nd02 O00M 81.0(2) 4_565 . ?
O00V Nd02 O00M 111.1(2) . 3_665 ?
O00V Nd02 O00M 81.0(2) 2_655 3_665 ?
O00V Nd02 O00M 111.1(2) 3_665 . ?
O00V Nd02 O00M 68.9(2) . . ?
O00V Nd02 O00M 111.1(2) 4_565 2_655 ?
O00V Nd02 O00M 99.0(2) 3_665 4_565 ?
O00V Nd02 O00M 99.0(2) 4_565 3_665 ?
O00V Nd02 O00M 68.9(2) 4_565 4_565 ?
O00V Nd02 O00M 68.9(2) 2_655 2_655 ?
O00V Nd02 O00M 99.0(2) 2_655 . ?
O00V Nd02 O00M 99.0(2) . 2_655 ?
O00V Nd02 O00M 81.0(2) . 4_565 ?
O00V Nd02 O00M 111.1(2) 2_655 4_565 ?
O00V Nd02 O00V 36.3(3) 3_665 2_655 ?
O00V Nd02 O00V 180.0 . 3_665 ?
O00V Nd02 O00V 180.0(3) 4_565 2_655 ?
O00V Nd02 O00V 143.7(3) 3_665 4_565 ?
O00V Nd02 O00V 36.3(3) . 4_565 ?
O00V Nd02 O00V 143.7(3) . 2_655 ?
O007 K003 O007 96.2(3) 4_565 . ?
O007 K003 O00M 112.5(2) . 4_565 ?
O007 K003 O00M 145.9(2) 4_565 4_565 ?
O007 K003 O00M 112.5(2) 4_565 . ?
O007 K003 O00M 145.9(2) . . ?
O007 K003 O00O 144.78(19) . . ?
O007 K003 O00O 88.16(19) . 4_565 ?
O007 K003 O00O 88.16(19) 4_565 . ?
O007 K003 O00O 144.78(19) 4_565 4_565 ?
O007 K003 O00U 87.05(18) 4_565 3_665 ?
O007 K003 O00U 106.2(2) 4_565 2_655 ?
O007 K003 O00U 87.05(18) . 2_655 ?
O007 K003 O00U 106.2(2) . 3_665 ?
O007 K003 O2 87.8(5) . . ?
O007 K003 O2 87.8(5) 4_565 . ?
O007 K003 O3 111.6(5) 4_565 . ?
O007 K003 O3 111.6(5) . . ?
O00M K003 O00M 34.8(3) . 4_565 ?
O00M K003 O00O 29.0(2) 4_565 4_565 ?
O00M K003 O00O 57.7(2) . 4_565 ?
O00M K003 O00O 57.7(2) 4_565 . ?
O00M K003 O00O 29.0(2) . . ?
O00M K003 O00U 59.5(2) 4_565 2_655 ?
O00M K003 O00U 68.0(2) . 2_655 ?
O00M K003 O00U 68.0(2) 4_565 3_665 ?
O00M K003 O00U 59.5(2) . 3_665 ?
O00O K003 O00O 69.6(3) 4_565 . ?
O00U K003 O00O 58.4(2) 2_655 . ?
O00U K003 O00O 38.9(2) 2_655 4_565 ?
O00U K003 O00O 38.9(2) 3_665 . ?
O00U K003 O00O 58.4(2) 3_665 4_565 ?
O00U K003 O00U 25.7(3) 3_665 2_655 ?
O2 K003 O00M 110.5(7) . . ?
O2 K003 O00M 110.5(7) . 4_565 ?
O2 K003 O00O 127.3(5) . . ?
O2 K003 O00O 127.3(5) . 4_565 ?
O2 K003 O00U 165.5(4) . 3_665 ?
O2 K003 O00U 165.5(4) . 2_655 ?
O2 K003 O3 36.8(10) . . ?
O3 K003 O00M 75.5(8) . 4_565 ?
O3 K003 O00M 75.5(8) . . ?
O3 K003 O00O 98.9(7) . . ?
O3 K003 O00O 98.9(7) . 4_565 ?
O3 K003 O00U 134.9(8) . 3_665 ?
O3 K003 O00U 134.9(7) . 2_655 ?
O1 K003 O007 83.5(6) 4_565 . ?
O1 K003 O007 83.5(6) . 4_565 ?
O1 K003 O007 107.2(6) . . ?
O1 K003 O007 107.2(6) 4_565 4_565 ?
O1 K003 O00M 94.5(6) 4_565 4_565 ?
O1 K003 O00M 104.1(6) 4_565 . ?
O1 K003 O00M 104.1(6) . 4_565 ?
O1 K003 O00M 94.5(6) . . ?
O1 K003 O00O 128.5(6) . 4_565 ?
O1 K003 O00O 128.6(6) 4_565 . ?
O1 K003 O00O 108.0(6) 4_565 4_565 ?
O1 K003 O00O 108.0(6) . . ?
O1 K003 O00U 146.0(6) 4_565 2_655 ?
O1 K003 O00U 146.0(6) . 3_665 ?
O1 K003 O00U 162.1(6) 4_565 3_665 ?
O1 K003 O00U 162.1(6) . 2_655 ?
O1 K003 O2 19.6(7) . . ?
O1 K003 O2 19.6(7) 4_565 . ?
O1 K003 O3 29.7(8) 4_565 . ?
O1 K003 O3 29.7(8) . . ?
O1 K003 O1 32.0(11) . 4_565 ?
C00G N004 C00C 109.4(4) . . ?
C00G N004 C00C 109.4(4) 4_575 . ?
C00G N004 C00G 108.7(6) . 4_575 ?
C00G N004 C00R 109.3(4) . . ?
C00G N004 C00R 109.3(4) 4_575 . ?
C00R N004 C00C 110.7(6) . . ?
O009 N005 O00E 120.4(5) . . ?
O009 N005 O00H 123.4(5) . . ?
O009 N005 O00M 119.6(6) . . ?
O00H N005 O00E 72.7(5) . . ?
O00H N005 O00M 116.6(5) . . ?
O00M N005 O00E 81.7(5) . . ?
O00O N005 O009 121.7(6) . . ?
O00O N005 O00E 117.8(5) . . ?
O00O N005 O00H 71.6(5) . . ?
O00O N005 O00M 71.5(6) . . ?
O007 N006 O00J 120.7(6) . . ?
O007 N006 O00L 122.1(6) . . ?
O007 N006 O00P 120.6(6) . . ?
O00L N006 O00J 77.3(5) . . ?
O00L N006 O00P 117.0(6) . . ?
O00N N006 O007 122.0(6) . . ?
O00N N006 O00J 117.3(5) . . ?
O00N N006 O00L 72.6(6) . . ?
O00N N006 O00P 70.9(6) . . ?
O00P N006 O00J 76.4(6) . . ?
N006 O007 K003 175.2(4) . . ?
O00I N008 Nd01 177.9(6) . . ?
O00I N008 O00T 119.2(6) . . ?
O00I N008 O00T 119.2(6) . 4_575 ?
O00Q N008 Nd01 58.8(4) 4_575 . ?
O00Q N008 Nd01 58.8(4) . . ?
O00Q N008 O00I 122.8(6) 4_575 . ?
O00Q N008 O00I 122.8(6) . . ?
O00Q N008 O00Q 71.0(9) . 4_575 ?
O00Q N008 O00T 118.0(6) 4_575 4_575 ?
O00Q N008 O00T 118.0(6) . . ?
O00Q N008 O00T 76.3(6) 4_575 . ?
O00Q N008 O00T 76.3(6) . 4_575 ?
O00T N008 Nd01 59.3(4) . . ?
O00T N008 Nd01 59.3(4) 4_575 . ?
O00T N008 O00T 74.9(7) 4_575 . ?
O N00A O00U 124.9(6) . 4_565 ?
O N00A O00U 124.9(6) . . ?
O N00A O00V 119.3(6) . . ?
O N00A O00V 119.3(6) . 4_565 ?
O00U N00A O00U 64.4(8) . 4_565 ?
O00U N00A O00V 77.3(5) 4_565 . ?
O00U N00A O00V 77.3(5) . 4_565 ?
O00U N00A O00V 115.6(7) . . ?
O00U N00A O00V 115.6(7) 4_565 4_565 ?
O00V N00A O00V 75.4(7) . 4_565 ?
C00D C00C N004 109.4(6) . . ?
C00F C00D C00C 110.2(6) . . ?
N005 O00E Nd02 96.0(4) . . ?
N005 O00E O00H 52.6(4) . . ?
N005 O00E O00M 48.9(4) . . ?
N005 O00E O00V 165.1(6) . . ?
O00H O00E Nd02 73.2(3) . . ?
O00H O00E O00M 84.9(5) . . ?
O00H O00E O00V 124.8(6) . . ?
O00M O00E Nd02 70.8(3) . . ?
O00M O00E O00V 118.7(5) . . ?
O00V O00E Nd02 70.2(3) . . ?
C00D C00F C00S 110.4(5) . 4_575 ?
C00D C00F C00S 110.4(5) . . ?
C00S C00F C00S 106.0(7) . 4_575 ?
N004 C00G C00S 110.4(4) . . ?
N005 O00H Nd02 97.0(4) . . ?
N005 O00H O00E 54.7(4) . . ?
N005 O00H O00O 53.0(4) . . ?
O00E O00H Nd02 73.2(3) . . ?
O00O O00H Nd02 74.5(4) . . ?
O00O O00H O00E 93.3(6) . . ?
N006 O00J Nd01 95.6(4) . . ?
N006 O00J O00J 166.3(4) . 4_575 ?
N006 O00J O00L 48.7(4) . . ?
N006 O00J O00P 50.6(5) . . ?
O00J O00J Nd01 70.72(18) 4_575 . ?
O00L O00J Nd01 72.7(4) . . ?
O00L O00J O00J 123.3(4) . 4_575 ?
O00L O00J O00P 83.7(6) . . ?
O00P O00J Nd01 72.1(4) . . ?
O00P O00J O00J 122.4(4) . 4_575 ?
C2 N00K C2 114.5(15) 4_565 . ?
C2 N00K C28 58.9(9) . . ?
C2 N00K C28 58.9(9) 4_565 . ?
C3 N00K C2 109.7(9) . 4_565 ?
C3 N00K C2 109.7(9) . . ?
C3 N00K C28 112(2) . . ?
C4 N00K C2 103.6(10) . . ?
C4 N00K C2 103.6(10) . 4_565 ?
C4 N00K C3 115.6(17) . . ?
N006 O00L Nd01 97.7(4) . . ?
N006 O00L O00J 54.0(5) . . ?
N006 O00L O00N 52.7(4) . . ?
O00J O00L Nd01 72.0(3) . . ?
O00N O00L Nd01 74.0(4) . . ?
O00N O00L O00J 90.3(6) . . ?
Nd02 O00M K003 108.6(3) . . ?
N005 O00M Nd02 96.9(4) . . ?
N005 O00M K003 116.5(5) . . ?
N005 O00M O00E 49.4(4) . . ?
N005 O00M O00M 167.0(4) . 4_565 ?
N005 O00M O00O 52.3(4) . . ?
O00E O00M Nd02 71.5(3) . . ?
O00E O00M K003 164.8(5) . . ?
O00E O00M O00M 120.3(4) . 4_565 ?
O00M O00M Nd02 70.82(17) 4_565 . ?
O00M O00M K003 72.62(16) 4_565 . ?
O00O O00M Nd02 74.8(4) . . ?
O00O O00M K003 79.5(5) . . ?
O00O O00M O00E 86.0(5) . . ?
O00O O00M O00M 124.9(4) . 4_565 ?
N006 O00N Nd01 98.7(4) . . ?
N006 O00N O00L 54.7(5) . . ?
N006 O00N O00P 57.2(5) . . ?
O00L O00N Nd01 74.3(4) . . ?
O00L O00N O00P 96.2(6) . . ?
O00P O00N Nd01 73.8(4) . . ?
Nd02 O00O K003 104.8(2) . . ?
N005 O00O Nd02 97.2(4) . . ?
N005 O00O K003 112.8(5) . . ?
N005 O00O O00H 55.4(4) . . ?
N005 O00O O00M 56.2(5) . . ?
O00H O00O Nd02 73.3(4) . . ?
O00H O00O K003 166.9(6) . . ?
O00H O00O O00M 95.8(6) . . ?
O00M O00O Nd02 72.8(4) . . ?
O00M O00O K003 71.5(4) . . ?
N006 O00P Nd01 96.8(4) . . ?
N006 O00P O00J 53.0(5) . . ?
N006 O00P O00N 51.9(5) . . ?
O00J O00P Nd01 72.2(4) . . ?
O00N O00P Nd01 74.4(4) . . ?
O00N O00P O00J 89.7(6) . . ?
N008 O00Q Nd01 97.3(5) . . ?
N008 O00Q O00Q 54.5(4) . 4_575 ?
N008 O00Q O00T 52.9(5) . 4_575 ?
O00Q O00Q Nd01 74.0(2) 4_575 . ?
O00Q O00Q O00T 92.1(4) 4_575 4_575 ?
O00T O00Q Nd01 72.9(3) 4_575 . ?
C00G C00S C00F 109.5(5) . . ?
N008 O00T Nd01 95.9(4) . . ?
N008 O00T O00Q 50.8(5) . 4_575 ?
N008 O00T O00T 52.5(4) . 4_575 ?
O00Q O00T Nd01 72.5(4) 4_575 . ?
O00T O00T Nd01 72.76(17) 4_575 . ?
O00T O00T O00Q 87.9(4) 4_575 4_575 ?
Nd02 O00U K003 106.4(2) . 3_665 ?
N00A O00U Nd02 98.7(5) . . ?
N00A O00U K003 120.2(5) . 3_665 ?
N00A O00U O00U 57.8(4) . 4_565 ?
N00A O00U O00V 54.4(5) . 4_565 ?
O00U O00U Nd02 75.63(17) 4_565 . ?
O00U O00U K003 77.16(15) 4_565 3_665 ?
O00U O00U O00V 95.8(4) 4_565 4_565 ?
O00V O00U Nd02 71.7(3) 4_565 . ?
O00V O00U K003 173.0(5) 4_565 3_665 ?
N00A O00V Nd02 96.5(5) . . ?
N00A O00V O00E 167.4(6) . . ?
N00A O00V O00U 48.3(4) . 4_565 ?
N00A O00V O00V 52.3(3) . 4_565 ?
O00E O00V Nd02 70.9(3) . . ?
O00U O00V Nd02 72.8(4) 4_565 . ?
O00U O00V O00E 124.5(6) 4_565 . ?
O00U O00V O00V 84.2(4) 4_565 4_565 ?
O00V O00V Nd02 71.84(17) 4_565 . ?
O00V O00V O00E 121.0(3) 4_565 . ?
C1 C00W C7 50(2) . 2_656 ?
C1 C00W C7 50(2) . 3_656 ?
C1 C00W C7 123(3) . 4 ?
C1 C00W C7 123(3) . . ?
C1 C00W C10 95.5(18) . 4 ?
C1 C00W C10 95.5(18) . . ?
C7 C00W C7 98.0(13) 2_656 4 ?
C7 C00W C7 73.5(16) 2_656 . ?
C7 C00W C7 53.1(19) . 4 ?
C7 C00W C7 57(2) 3_656 2_656 ?
C7 C00W C7 73.5(16) 3_656 4 ?
C7 C00W C7 98.0(13) 3_656 . ?
C10 C00W C7 107(2) 4 3_656 ?
C10 C00W C7 97.0(18) 4 4 ?
C10 C00W C7 97.0(18) . . ?
C10 C00W C7 44.5(15) . 4 ?
C10 C00W C7 107(2) . 2_656 ?
C10 C00W C7 44.5(15) 4 . ?
C10 C00W C7 54.2(17) 4 2_656 ?
C10 C00W C7 54.2(17) . 3_656 ?
C10 C00W C10 138(3) 4 . ?
N00K C2 C5 107.0(11) . . ?
C28 C2 N00K 61.5(9) . . ?
C28 C2 C5 90(2) . . ?
N00K C4 C8 124(2) . . ?
C2 C5 C9 90(2) . . ?
C6 C5 C2 114.4(15) . . ?
C6 C5 C9 60.9(10) . . ?
C5 C6 C5 116(2) . 4_565 ?
C5 C6 C8 103.0(17) 4_565 . ?
C5 C6 C8 103.0(17) . . ?
C5 C6 C9 61.4(14) . . ?
C5 C6 C9 61.4(14) 4_565 . ?
C4 C8 C6 102(2) . . ?
C5 C9 C5 109(3) . 4_565 ?
C5 C9 C28 88(3) 4_565 . ?
C5 C9 C28 88(3) . . ?
C6 C9 C5 57.7(11) . . ?
C6 C9 C5 57.7(11) . 4_565 ?
C6 C9 C28 110(4) . . ?
N00K C28 C9 110(3) . . ?
C2 C28 N00K 59.6(9) 4_565 . ?
C2 C28 N00K 59.6(9) . . ?
C2 C28 C2 116(2) 4_565 . ?
C2 C28 C9 91(3) . . ?
C2 C28 C9 91(3) 4_565 . ?
C00W C1 C7 87(3) . 3_656 ?
C00W C1 C7 87(3) . 2_656 ?
C00W C1 C10 44.2(13) . 4 ?
C00W C1 C10 44.2(13) . . ?
C7 C1 C7 77(4) 3_656 2_656 ?
C7 C1 C10 50.9(16) 2_656 4 ?
C7 C1 C10 100(3) 3_656 4 ?
C7 C1 C10 100(3) 2_656 . ?
C7 C1 C10 50.9(16) 3_656 . ?
C10 C1 C10 82(2) . 4 ?
C00W C7 C00W 82.0(13) 3_656 . ?
C1 C7 C00W 43.3(14) 3_656 3_656 ?
C1 C7 C00W 108(2) 3_656 . ?
C1 C7 C7 52(2) 3_656 4 ?
C1 C7 C10 83(2) 3_656 3_656 ?
C7 C7 C00W 63.5(10) 4 . ?
C7 C7 C00W 61.7(11) 4 3_656 ?
C10 C7 C00W 44.2(14) 4 . ?
C10 C7 C00W 95.7(19) 4 3_656 ?
C10 C7 C00W 46.6(12) 3_656 3_656 ?
C10 C7 C00W 86.5(13) 3_656 . ?
C10 C7 C1 138(2) 4 3_656 ?
C10 C7 C7 107.0(17) 4 4 ?
C10 C7 C7 105.2(16) 3_656 4 ?
C10 C7 C10 67(2) 4 3_656 ?
C00W C10 C1 40.3(11) . . ?
C00W C10 C7 79(2) . 3_656 ?
C00W C10 C7 91(3) . 4 ?
C00W C10 C10 108.0(18) . 2_656 ?
C7 C10 C1 117(2) 4 . ?
C7 C10 C1 45.8(18) 3_656 . ?
C7 C10 C7 103.6(19) 4 3_656 ?
C7 C10 C10 52(2) 3_656 2_656 ?
C7 C10 C10 61.0(16) 4 2_656 ?
C10 C10 C1 93(3) 2_656 . ?
O2 N1 O2 180.0 . 3_666 ?
O2 N1 O3 86(2) . . ?
O2 N1 O3 94(2) . 3_666 ?
O2 N1 O3 94(2) 3_666 . ?
O2 N1 O3 86(2) 3_666 3_666 ?
O3 N1 O3 180.0 3_666 . ?
O1 N1 O2 136.1(14) . 3_666 ?
O1 N1 O2 43.9(14) 2_656 3_666 ?
O1 N1 O2 136.1(14) 3_666 . ?
O1 N1 O2 43.9(14) . . ?
O1 N1 O2 136.1(14) 2_656 . ?
O1 N1 O2 43.9(14) 4_565 . ?
O1 N1 O2 136.1(14) 4_565 3_666 ?
O1 N1 O2 43.9(14) 3_666 3_666 ?
O1 N1 O3 112.3(16) 4_565 3_666 ?
O1 N1 O3 112.3(16) 3_666 . ?
O1 N1 O3 67.7(16) . . ?
O1 N1 O3 112.3(16) 2_656 . ?
O1 N1 O3 67.7(16) 3_666 3_666 ?
O1 N1 O3 112.3(16) . 3_666 ?
O1 N1 O3 67.7(16) 2_656 3_666 ?
O1 N1 O3 67.7(16) 4_565 . ?
O1 N1 O1 75(3) . 4_565 ?
O1 N1 O1 180.0(19) 4_565 2_656 ?
O1 N1 O1 105(3) . 2_656 ?
O1 N1 O1 75(3) 2_656 3_666 ?
O1 N1 O1 105(3) 4_565 3_666 ?
O1 N1 O1 179.997(10) . 3_666 ?
N1 O2 K003 121.4(18) . . ?
N1 O2 O3 48.0(17) . . ?
O3 O2 K003 73.3(13) . . ?
O1 O2 K003 80(3) 4_565 . ?
O1 O2 K003 80(3) . . ?
O1 O2 N1 67(3) . . ?
O1 O2 N1 67(3) 4_565 . ?
O1 O2 O3 54(3) 4_565 . ?
O1 O2 O3 54(3) . . ?
O1 O2 O1 108(6) . 4_565 ?
N1 O3 K003 116(2) . . ?
N1 O3 O2 45.7(16) . . ?
N1 O3 O1 54.0(19) . . ?
N1 O3 O1 54.0(19) . 4_565 ?
O2 O3 K003 69.9(14) . . ?
O1 O3 K003 72.7(19) . . ?
O1 O3 K003 72.7(19) 4_565 . ?
O1 O3 O2 32.1(15) . . ?
O1 O3 O2 32.1(15) 4_565 . ?
O1 O3 O1 64(3) . 4_565 ?
N1 O1 K003 122.6(16) . . ?
N1 O1 O3 58.2(19) . . ?
N1 O1 O1 52.6(13) . 4_565 ?
O2 O1 K003 81(3) . . ?
O2 O1 N1 69(3) . . ?
O2 O1 O3 94(3) . . ?
O2 O1 O1 36(3) . 4_565 ?
O3 O1 K003 77.6(19) . . ?
O3 O1 O1 57.9(15) . 4_565 ?
O1 O1 K003 74.0(6) 4_565 . ?

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
Nd01 N008 O00Q O00Q -64.4(5) . . . 4_575 ?
Nd01 N008 O00Q O00T 62.1(4) . . . 4_575 ?
Nd01 N008 O00T O00Q 61.6(4) . . . 4_575 ?
Nd01 N008 O00T O00T -62.9(5) . . . 4_575 ?
Nd01 O00J O00L N006 -114.2(5) . . . . ?
Nd01 O00J O00L O00N -73.1(4) . . . . ?
Nd01 O00J O00P N006 113.5(5) . . . . ?
Nd01 O00J O00P O00N 73.7(4) . . . . ?
Nd01 O00L O00N N006 -113.1(4) . . . . ?
Nd01 O00L O00N O00P -71.2(5) . . . . ?
Nd01 O00N O00P N006 -112.1(4) . . . . ?
Nd01 O00N O00P O00J -71.6(4) . . . . ?
Nd02 O00E O00H N005 111.7(4) . . . . ?
Nd02 O00E O00H O00O 72.8(4) . . . . ?
Nd02 O00E O00M K003 -92.8(18) . . . . ?
Nd02 O00E O00M N005 -116.9(5) . . . . ?
Nd02 O00E O00M O00M 53.4(2) . . . 4_565 ?
Nd02 O00E O00M O00O -75.2(4) . . . . ?
Nd02 O00E O00V N00A 1(3) . . . . ?
Nd02 O00E O00V O00U 52.0(6) . . . 4_565 ?
Nd02 O00E O00V O00V -53.7(2) . . . 4_565 ?
Nd02 O00H O00O K003 84(2) . . . . ?
Nd02 O00H O00O N005 111.5(4) . . . . ?
Nd02 O00H O00O O00M 70.0(4) . . . . ?
Nd02 O00M O00O K003 112.7(2) . . . . ?
Nd02 O00M O00O N005 -111.5(4) . . . . ?
Nd02 O00M O00O O00H -70.5(4) . . . . ?
K003 O00M O00O Nd02 -112.7(2) . . . . ?
K003 O00M O00O N005 135.8(4) . . . . ?
K003 O00M O00O O00H 176.7(4) . . . . ?
K003 O2 O3 N1 180.000(4) . . . . ?
K003 O2 O3 O1 89(4) . . . . ?
K003 O2 O3 O1 -89(4) . . . 4_565 ?
K003 O2 O1 N1 -130.4(10) . . . . ?
K003 O2 O1 O3 -77(2) . . . . ?
K003 O2 O1 O1 -76(4) . . . 4_565 ?
K003 O3 O1 N1 141.6(12) . . . . ?
K003 O3 O1 O2 80(3) . . . . ?
K003 O3 O1 O1 78.7(13) . . . 4_565 ?
N004 C00C C00D C00F 0.000(0) . . . . ?
N004 C00G C00S C00F -2.3(8) . . . . ?
N005 O00E O00H Nd02 -111.7(4) . . . . ?
N005 O00E O00H O00O -39.0(4) . . . . ?
N005 O00E O00M Nd02 116.9(5) . . . . ?
N005 O00E O00M K003 24.1(17) . . . . ?
N005 O00E O00M O00M 170.3(5) . . . 4_565 ?
N005 O00E O00M O00O 41.7(4) . . . . ?
N005 O00E O00V Nd02 23(3) . . . . ?
N005 O00E O00V N00A 24(5) . . . . ?
N005 O00E O00V O00U 75(3) . . . 4_565 ?
N005 O00E O00V O00V -31(3) . . . 4_565 ?
N005 O00H O00O Nd02 -111.5(4) . . . . ?
N005 O00H O00O K003 -28(2) . . . . ?
N005 O00H O00O O00M -41.5(5) . . . . ?
N005 O00M O00O Nd02 111.5(4) . . . . ?
N005 O00M O00O K003 -135.8(4) . . . . ?
N005 O00M O00O O00H 41.0(5) . . . . ?
N006 O00J O00L Nd01 114.2(5) . . . . ?
N006 O00J O00L O00N 41.1(5) . . . . ?
N006 O00J O00P Nd01 -113.5(5) . . . . ?
N006 O00J O00P O00N -39.8(5) . . . . ?
N006 O00L O00N Nd01 113.1(4) . . . . ?
N006 O00L O00N O00P 41.9(5) . . . . ?
N006 O00N O00P Nd01 112.1(4) . . . . ?
N006 O00N O00P O00J 40.5(5) . . . . ?
O007 N006 O00J Nd01 -179.0(5) . . . . ?
O007 N006 O00J O00J 178.6(15) . . . 4_575 ?
O007 N006 O00J O00L 120.0(8) . . . . ?
O007 N006 O00J O00P -117.7(7) . . . . ?
O007 N006 O00L Nd01 -179.5(5) . . . . ?
O007 N006 O00L O00J -118.5(8) . . . . ?
O007 N006 O00L O00N 117.3(8) . . . . ?
O007 N006 O00N Nd01 179.0(5) . . . . ?
O007 N006 O00N O00L -117.4(7) . . . . ?
O007 N006 O00N O00P 114.8(8) . . . . ?
O007 N006 O00P Nd01 179.4(5) . . . . ?
O007 N006 O00P O00J 117.8(7) . . . . ?
O007 N006 O00P O00N -116.5(7) . . . . ?
O009 N005 O00E Nd02 177.5(4) . . . . ?
O009 N005 O00E O00H -119.1(6) . . . . ?
O009 N005 O00E O00M 119.6(7) . . . . ?
O009 N005 O00E O00V 156(2) . . . . ?
O009 N005 O00H Nd02 179.0(5) . . . . ?
O009 N005 O00H O00E 115.4(7) . . . . ?
O009 N005 O00H O00O -116.4(7) . . . . ?
O009 N005 O00M Nd02 -178.7(5) . . . . ?
O009 N005 O00M K003 66.5(7) . . . . ?
O009 N005 O00M O00E -120.3(7) . . . . ?
O009 N005 O00M O00M -160.9(16) . . . 4_565 ?
O009 N005 O00M O00O 116.6(7) . . . . ?
O009 N005 O00O Nd02 -177.5(4) . . . . ?
O009 N005 O00O K003 -68.1(7) . . . . ?
O009 N005 O00O O00H 118.5(6) . . . . ?
O009 N005 O00O O00M -114.0(7) . . . . ?
O N00A O00U Nd02 177.0(5) . . . . ?
O N00A O00U K003 -68.2(8) . . . 3_665 ?
O N00A O00U O00U -116.1(8) . . . 4_565 ?
O N00A O00U O00V 117.1(7) . . . 4_565 ?
O N00A O00V Nd02 -176.8(5) . . . . ?
O N00A O00V O00E -178(3) . . . . ?
O N00A O00V O00U 123.1(7) . . . 4_565 ?
O N00A O00V O00V -115.8(8) . . . 4_565 ?
C00C N004 C00G C00S 60.6(6) . . . . ?
C00C C00D C00F C00S 58.4(4) . . . . ?
C00C C00D C00F C00S -58.4(4) . . . 4_575 ?
C00D C00F C00S C00G -57.4(7) . . . . ?
O00E N005 O00H Nd02 63.6(4) . . . . ?
O00E N005 O00H O00O 128.2(5) . . . . ?
O00E N005 O00M Nd02 -58.4(4) . . . . ?
O00E N005 O00M K003 -173.1(5) . . . . ?
O00E N005 O00M O00M -41(2) . . . 4_565 ?
O00E N005 O00M O00O -123.1(6) . . . . ?
O00E N005 O00O Nd02 6.0(7) . . . . ?
O00E N005 O00O K003 115.5(6) . . . . ?
O00E N005 O00O O00H -58.0(6) . . . . ?
O00E N005 O00O O00M 69.6(7) . . . . ?
O00E O00H O00O Nd02 -71.5(3) . . . . ?
O00E O00H O00O K003 12(2) . . . . ?
O00E O00H O00O N005 40.0(4) . . . . ?
O00E O00H O00O O00M -1.5(6) . . . . ?
O00E O00M O00O Nd02 71.9(3) . . . . ?
O00E O00M O00O K003 -175.4(4) . . . . ?
O00E O00M O00O N005 -39.6(4) . . . . ?
O00E O00M O00O O00H 1.3(5) . . . . ?
C00G N004 C00C C00D 59.5(3) 4_575 . . . ?
C00G N004 C00C C00D -59.5(3) . . . . ?
C00G N004 C00G C00S -58.7(7) 4_575 . . . ?
O00H N005 O00E Nd02 -63.4(4) . . . . ?
O00H N005 O00E O00M -121.3(5) . . . . ?
O00H N005 O00E O00V -85(3) . . . . ?
O00H N005 O00M Nd02 7.4(7) . . . . ?
O00H N005 O00M K003 -107.3(6) . . . . ?
O00H N005 O00M O00E 65.8(6) . . . . ?
O00H N005 O00M O00M 25(2) . . . 4_565 ?
O00H N005 O00M O00O -57.3(6) . . . . ?
O00H N005 O00O Nd02 64.0(4) . . . . ?
O00H N005 O00O K003 173.4(5) . . . . ?
O00H N005 O00O O00M 127.6(6) . . . . ?
O00H O00E O00M Nd02 74.0(3) . . . . ?
O00H O00E O00M K003 -18.8(19) . . . . ?
O00H O00E O00M N005 -42.9(4) . . . . ?
O00H O00E O00M O00M 127.3(3) . . . 4_565 ?
O00H O00E O00M O00O -1.3(5) . . . . ?
O00H O00E O00V Nd02 -51.4(6) . . . . ?
O00H O00E O00V N00A -51(3) . . . . ?
O00H O00E O00V O00U 0.6(10) . . . 4_565 ?
O00H O00E O00V O00V -105.0(6) . . . 4_565 ?
O00I N008 O00Q Nd01 -178.3(5) . . . . ?
O00I N008 O00Q O00Q 117.3(8) . . . 4_575 ?
O00I N008 O00Q O00T -116.1(7) . . . 4_575 ?
O00I N008 O00T Nd01 178.3(5) . . . . ?
O00I N008 O00T O00Q -120.1(7) . . . 4_575 ?
O00I N008 O00T O00T 115.4(8) . . . 4_575 ?
O00J N006 O00L Nd01 -61.1(4) . . . . ?
O00J N006 O00L O00N -124.2(6) . . . . ?
O00J N006 O00N Nd01 1.5(8) . . . . ?
O00J N006 O00N O00L 65.1(7) . . . . ?
O00J N006 O00N O00P -62.7(7) . . . . ?
O00J N006 O00P Nd01 61.6(4) . . . . ?
O00J N006 O00P O00N 125.6(6) . . . . ?
O00J O00J O00L Nd01 -51.8(3) 4_575 . . . ?
O00J O00J O00L N006 -166.0(5) 4_575 . . . ?
O00J O00J O00L O00N -124.9(4) 4_575 . . . ?
O00J O00J O00P Nd01 52.0(3) 4_575 . . . ?
O00J O00J O00P N006 165.4(4) 4_575 . . . ?
O00J O00J O00P O00N 125.7(4) 4_575 . . . ?
O00J O00L O00N Nd01 71.1(4) . . . . ?
O00J O00L O00N N006 -42.0(5) . . . . ?
O00J O00L O00N O00P -0.1(6) . . . . ?
N00K C2 C5 C6 6(2) . . . . ?
N00K C2 C5 C9 63.7(18) . . . . ?
N00K C2 C28 C2 -20(3) . . . 4_565 ?
N00K C2 C28 C9 -113(2) . . . . ?
N00K C4 C8 C6 0.000(3) . . . . ?
O00L N006 O00J Nd01 61.0(4) . . . . ?
O00L N006 O00J O00J 58.6(19) . . . 4_575 ?
O00L N006 O00J O00P 122.3(6) . . . . ?
O00L N006 O00N Nd01 -63.6(4) . . . . ?
O00L N006 O00N O00P -127.8(6) . . . . ?
O00L N006 O00P Nd01 -6.2(7) . . . . ?
O00L N006 O00P O00J -67.8(7) . . . . ?
O00L N006 O00P O00N 57.8(7) . . . . ?
O00L O00J O00P Nd01 -73.8(4) . . . . ?
O00L O00J O00P N006 39.7(4) . . . . ?
O00L O00J O00P O00N -0.1(5) . . . . ?
O00L O00N O00P Nd01 71.6(4) . . . . ?
O00L O00N O00P N006 -40.4(5) . . . . ?
O00L O00N O00P O00J 0.1(6) . . . . ?
O00M N005 O00E Nd02 57.9(4) . . . . ?
O00M N005 O00E O00H 121.3(5) . . . . ?
O00M N005 O00E O00V 36(3) . . . . ?
O00M N005 O00H Nd02 -7.4(7) . . . . ?
O00M N005 O00H O00E -71.0(6) . . . . ?
O00M N005 O00H O00O 57.2(7) . . . . ?
O00M N005 O00O Nd02 -63.6(4) . . . . ?
O00M N005 O00O K003 45.9(5) . . . . ?
O00M N005 O00O O00H -127.6(6) . . . . ?
O00M O00E O00H Nd02 -71.5(3) . . . . ?
O00M O00E O00H N005 40.3(4) . . . . ?
O00M O00E O00H O00O 1.3(5) . . . . ?
O00M O00E O00V Nd02 53.4(5) . . . . ?
O00M O00E O00V N00A 54(3) . . . . ?
O00M O00E O00V O00U 105.4(8) . . . 4_565 ?
O00M O00E O00V O00V -0.2(7) . . . 4_565 ?
O00M O00M O00O Nd02 -52.7(3) 4_565 . . . ?
O00M O00M O00O K003 60.0(3) 4_565 . . . ?
O00M O00M O00O N005 -164.2(5) 4_565 . . . ?
O00M O00M O00O O00H -123.3(4) 4_565 . . . ?
O00N N006 O00J Nd01 -1.5(8) . . . . ?
O00N N006 O00J O00J -4(2) . . . 4_575 ?
O00N N006 O00J O00L -62.5(7) . . . . ?
O00N N006 O00J O00P 59.8(7) . . . . ?
O00N N006 O00L Nd01 63.2(4) . . . . ?
O00N N006 O00L O00J 124.2(6) . . . . ?
O00N N006 O00P Nd01 -64.0(4) . . . . ?
O00N N006 O00P O00J -125.6(6) . . . . ?
O00O N005 O00E Nd02 -6.0(7) . . . . ?
O00O N005 O00E O00H 57.4(6) . . . . ?
O00O N005 O00E O00M -63.9(7) . . . . ?
O00O N005 O00E O00V -28(3) . . . . ?
O00O N005 O00H Nd02 -64.6(4) . . . . ?
O00O N005 O00H O00E -128.2(5) . . . . ?
O00O N005 O00M Nd02 64.7(4) . . . . ?
O00O N005 O00M K003 -50.0(5) . . . . ?
O00O N005 O00M O00E 123.1(6) . . . . ?
O00O N005 O00M O00M 82.5(19) . . . 4_565 ?
O00P N006 O00J Nd01 -61.3(4) . . . . ?
O00P N006 O00J O00J -63.7(19) . . . 4_575 ?
O00P N006 O00J O00L -122.3(6) . . . . ?
O00P N006 O00L Nd01 6.2(7) . . . . ?
O00P N006 O00L O00J 67.3(7) . . . . ?
O00P N006 O00L O00N -56.9(7) . . . . ?
O00P N006 O00N Nd01 64.2(5) . . . . ?
O00P N006 O00N O00L 127.8(6) . . . . ?
O00P O00J O00L Nd01 73.1(4) . . . . ?
O00P O00J O00L N006 -41.1(5) . . . . ?
O00P O00J O00L O00N 0.1(5) . . . . ?
O00Q N008 O00Q Nd01 64.4(5) 4_575 . . . ?
O00Q N008 O00Q O00T 126.5(5) 4_575 . . 4_575 ?
O00Q N008 O00T Nd01 -61.6(4) 4_575 . . . ?
O00Q N008 O00T Nd01 -2.2(8) . . . . ?
O00Q N008 O00T O00Q 59.4(9) . . . 4_575 ?
O00Q N008 O00T O00T -124.5(6) 4_575 . . 4_575 ?
O00Q N008 O00T O00T -65.1(6) . . . 4_575 ?
C00R N004 C00C C00D 180.000(0) . . . . ?
C00R N004 C00G C00S -178.0(6) . . . . ?
C00S C00F C00S C00G 62.1(9) 4_575 . . . ?
O00T N008 O00Q Nd01 -62.1(4) 4_575 . . . ?
O00T N008 O00Q Nd01 2.2(8) . . . . ?
O00T N008 O00Q O00Q -62.2(5) . . . 4_575 ?
O00T N008 O00Q O00Q -126.5(5) 4_575 . . 4_575 ?
O00T N008 O00Q O00T 64.4(8) . . . 4_575 ?
O00T N008 O00T Nd01 62.9(5) 4_575 . . . ?
O00T N008 O00T O00Q 124.5(6) 4_575 . . 4_575 ?
O00U N00A O00U Nd02 -66.9(4) 4_565 . . . ?
O00U N00A O00U K003 47.9(6) 4_565 . . 3_665 ?
O00U N00A O00U O00V -126.8(5) 4_565 . . 4_565 ?
O00U N00A O00V Nd02 60.1(4) 4_565 . . . ?
O00U N00A O00V Nd02 6.8(7) . . . . ?
O00U N00A O00V O00E 6(3) . . . . ?
O00U N00A O00V O00E 59(3) 4_565 . . . ?
O00U N00A O00V O00U -53.2(8) . . . 4_565 ?
O00U N00A O00V O00V 121.1(6) 4_565 . . 4_565 ?
O00U N00A O00V O00V 67.9(5) . . . 4_565 ?
O00V N00A O00U Nd02 -6.8(7) . . . . ?
O00V N00A O00U Nd02 60.0(4) 4_565 . . . ?
O00V N00A O00U K003 174.7(5) 4_565 . . 3_665 ?
O00V N00A O00U K003 107.9(6) . . . 3_665 ?
O00V N00A O00U O00U 126.8(5) 4_565 . . 4_565 ?
O00V N00A O00U O00U 60.0(5) . . . 4_565 ?
O00V N00A O00U O00V -66.8(7) . . . 4_565 ?
O00V N00A O00V Nd02 -61.0(5) 4_565 . . . ?
O00V N00A O00V O00E -62(3) 4_565 . . . ?
O00V N00A O00V O00U -121.1(6) 4_565 . . 4_565 ?
O00V O00E O00H Nd02 50.2(5) . . . . ?
O00V O00E O00H N005 161.9(7) . . . . ?
O00V O00E O00H O00O 122.9(6) . . . . ?
O00V O00E O00M Nd02 -53.2(5) . . . . ?
O00V O00E O00M K003 -146.0(16) . . . . ?
O00V O00E O00M N005 -170.1(7) . . . . ?
O00V O00E O00M O00M 0.2(7) . . . 4_565 ?
O00V O00E O00M O00O -128.4(6) . . . . ?
C2 N00K C2 C5 -61(2) 4_565 . . . ?
C2 N00K C2 C28 20(3) 4_565 . . . ?
C2 N00K C4 C8 -59.9(8) . . . . ?
C2 N00K C4 C8 59.9(8) 4_565 . . . ?
C2 N00K C28 C2 -159(3) 4_565 . . . ?
C2 N00K C28 C2 159(3) . . . 4_565 ?
C2 N00K C28 C9 79.3(15) . . . . ?
C2 N00K C28 C9 -79.3(15) 4_565 . . . ?
C2 C5 C6 C5 45(4) . . . 4_565 ?
C2 C5 C6 C8 -67(2) . . . . ?
C2 C5 C6 C9 75(3) . . . . ?
C2 C5 C9 C5 -91(3) . . . 4_565 ?
C2 C5 C9 C6 -118.3(18) . . . . ?
C2 C5 C9 C28 -3.3(17) . . . . ?
C3 N00K C2 C5 175.4(14) . . . . ?
C3 N00K C2 C28 -104(3) . . . . ?
C3 N00K C4 C8 180.000(4) . . . . ?
C3 N00K C28 C2 -100.7(15) . . . 4_565 ?
C3 N00K C28 C2 100.7(15) . . . . ?
C3 N00K C28 C9 180.000(2) . . . . ?
C4 N00K C2 C5 51.4(18) . . . . ?
C5 C2 C28 N00K 109.3(14) . . . . ?
C5 C2 C28 C2 89(3) . . . 4_565 ?
C5 C2 C28 C9 -3.4(19) . . . . ?
C5 C6 C8 C4 60.3(12) . . . . ?
C5 C6 C8 C4 -60.3(12) 4_565 . . . ?
C5 C6 C9 C5 -149(3) . . . 4_565 ?
C5 C6 C9 C5 149(3) 4_565 . . . ?
C5 C6 C9 C28 -74.5(15) . . . . ?
C5 C6 C9 C28 74.5(15) 4_565 . . . ?
C5 C9 C28 N00K 54.5(12) 4_565 . . . ?
C5 C9 C28 N00K -54.5(12) . . . . ?
C5 C9 C28 C2 -3.4(18) 4_565 . . 4_565 ?
C5 C9 C28 C2 3.4(18) . . . . ?
C5 C9 C28 C2 -112.5(15) . . . 4_565 ?
C5 C9 C28 C2 112.5(15) 4_565 . . . ?
C6 C5 C9 C5 27(2) . . . 4_565 ?
C6 C5 C9 C28 115(2) . . . . ?
C6 C9 C28 N00K 0.000(3) . . . . ?
C6 C9 C28 C2 -58.0(11) . . . 4_565 ?
C6 C9 C28 C2 58.0(11) . . . . ?
C9 C5 C6 C5 -30(3) . . . 4_565 ?
C28 N00K C2 C5 -81(3) . . . . ?
C28 C2 C5 C6 -54(2) . . . . ?
C28 C2 C5 C9 3.4(18) . . . . ?
C1 C00W C10 C7 -29(3) . . . 3_656 ?
C1 C00W C10 C7 -133(3) . . . 4 ?
C1 C00W C10 C10 -73(4) . . . 2_656 ?
C7 C00W C1 C7 77(4) 3_656 . . 2_656 ?
C7 C00W C1 C7 -71(2) . . . 3_656 ?
C7 C00W C1 C7 -77(4) 2_656 . . 3_656 ?
C7 C00W C1 C7 -6(3) 4 . . 3_656 ?
C7 C00W C1 C7 6(3) . . . 2_656 ?
C7 C00W C1 C7 71(2) 4 . . 2_656 ?
C7 C00W C1 C10 31(3) 2_656 . . 4 ?
C7 C00W C1 C10 -37.7(14) 4 . . . ?
C7 C00W C1 C10 -31(3) 3_656 . . . ?
C7 C00W C1 C10 -102(3) . . . . ?
C7 C00W C1 C10 102(3) 4 . . 4 ?
C7 C00W C1 C10 108(2) 3_656 . . 4 ?
C7 C00W C1 C10 37.7(14) . . . 4 ?
C7 C00W C1 C10 -108(2) 2_656 . . . ?
C7 C00W C10 C1 49(2) 2_656 . . . ?
C7 C00W C10 C1 133(3) 4 . . . ?
C7 C00W C10 C1 29(3) 3_656 . . . ?
C7 C00W C10 C1 124(3) . . . . ?
C7 C00W C10 C7 -8.7(19) . . . 4 ?
C7 C00W C10 C7 103.6(19) 4 . . 3_656 ?
C7 C00W C10 C7 -84(2) 2_656 . . 4 ?
C7 C00W C10 C7 -103.6(19) 3_656 . . 4 ?
C7 C00W C10 C7 20.0(17) 2_656 . . 3_656 ?
C7 C00W C10 C7 94.9(13) . . . 3_656 ?
C7 C00W C10 C10 -24(3) 2_656 . . 2_656 ?
C7 C00W C10 C10 -44(2) 3_656 . . 2_656 ?
C7 C00W C10 C10 51(3) . . . 2_656 ?
C7 C00W C10 C10 59.9(17) 4 . . 2_656 ?
C10 C00W C1 C7 31(3) . . . 3_656 ?
C10 C00W C1 C7 108(2) . . . 2_656 ?
C10 C00W C1 C7 -108(2) 4 . . 3_656 ?
C10 C00W C1 C7 -31(3) 4 . . 2_656 ?
C10 C00W C1 C10 140(3) . . . 4 ?
C10 C00W C1 C10 -140(3) 4 . . . ?
C10 C00W C10 C1 105(5) 4 . . . ?
C10 C00W C10 C7 -28(6) 4 . . 4 ?
C10 C00W C10 C7 75(5) 4 . . 3_656 ?
C10 C00W C10 C10 32(7) 4 . . 2_656 ?
N1 O2 O3 K003 180.000(7) . . . . ?
N1 O2 O3 O1 -91(4) . . . . ?
N1 O2 O3 O1 91(4) . . . 4_565 ?
N1 O2 O1 K003 130.4(10) . . . . ?
N1 O2 O1 O3 54(2) . . . . ?
N1 O2 O1 O1 55(4) . . . 4_565 ?
N1 O3 O1 K003 -141.6(12) . . . . ?
N1 O3 O1 O2 -62(3) . . . . ?
N1 O3 O1 O1 -62.9(16) . . . 4_565 ?
O2 N1 O3 K003 180.000(2) 3_666 . . . ?
O2 N1 O3 K003 0.000(2) . . . . ?
O2 N1 O3 O2 180.000(8) 3_666 . . . ?
O2 N1 O3 O1 -139.0(15) 3_666 . . . ?
O2 N1 O3 O1 139.0(15) 3_666 . . 4_565 ?
O2 N1 O3 O1 -41.0(15) . . . 4_565 ?
O2 N1 O3 O1 41.0(15) . . . . ?
O2 N1 O1 K003 -63(3) . . . . ?
O2 N1 O1 K003 117(3) 3_666 . . . ?
O2 N1 O1 O2 180.001(3) 3_666 . . . ?
O2 N1 O1 O3 -109(3) . . . . ?
O2 N1 O1 O3 71(3) 3_666 . . . ?
O2 N1 O1 O1 143(3) 3_666 . . 4_565 ?
O2 N1 O1 O1 -37(3) . . . 4_565 ?
O2 O3 O1 K003 -80(3) . . . . ?
O2 O3 O1 N1 62(3) . . . . ?
O2 O3 O1 O1 -1(4) . . . 4_565 ?
O3 N1 O2 K003 0.000(4) . . . . ?
O3 N1 O2 K003 180.000(4) 3_666 . . . ?
O3 N1 O2 O3 180.000(6) 3_666 . . . ?
O3 N1 O2 O1 61(2) . . . 4_565 ?
O3 N1 O2 O1 119(2) 3_666 . . . ?
O3 N1 O2 O1 -119(2) 3_666 . . 4_565 ?
O3 N1 O2 O1 -61(2) . . . . ?
O3 N1 O1 K003 46.0(17) . . . . ?
O3 N1 O1 K003 -134.0(17) 3_666 . . . ?
O3 N1 O1 O2 -71(3) 3_666 . . . ?
O3 N1 O1 O2 109(3) . . . . ?
O3 N1 O1 O3 180.000(11) 3_666 . . . ?
O3 N1 O1 O1 -108.3(17) 3_666 . . 4_565 ?
O3 N1 O1 O1 71.7(17) . . . 4_565 ?
O3 O2 O1 K003 77(2) . . . . ?
O3 O2 O1 N1 -54(2) . . . . ?
O3 O2 O1 O1 1(6) . . . 4_565 ?
O1 N1 O2 K003 61(2) . . . . ?
O1 N1 O2 K003 -61(2) 4_565 . . . ?
O1 N1 O2 K003 119(2) 2_656 . . . ?
O1 N1 O2 K003 -119(2) 3_666 . . . ?
O1 N1 O2 O3 61(2) . . . . ?
O1 N1 O2 O3 -61(2) 4_565 . . . ?
O1 N1 O2 O3 -119(2) 3_666 . . . ?
O1 N1 O2 O3 119(2) 2_656 . . . ?
O1 N1 O2 O1 180.000(6) 2_656 . . 4_565 ?
O1 N1 O2 O1 180.004(3) 3_666 . . . ?
O1 N1 O2 O1 -57(5) 3_666 . . 4_565 ?
O1 N1 O2 O1 123(5) . . . 4_565 ?
O1 N1 O2 O1 57(5) 2_656 . . . ?
O1 N1 O2 O1 -123(5) 4_565 . . . ?
O1 N1 O3 K003 139.0(15) 3_666 . . . ?
O1 N1 O3 K003 41.0(15) 4_565 . . . ?
O1 N1 O3 K003 -139.0(15) 2_656 . . . ?
O1 N1 O3 K003 -41.0(15) . . . . ?
O1 N1 O3 O2 41.0(15) 4_565 . . . ?
O1 N1 O3 O2 -41.0(15) . . . . ?
O1 N1 O3 O2 139.0(15) 3_666 . . . ?
O1 N1 O3 O2 -139.0(15) 2_656 . . . ?
O1 N1 O3 O1 98(3) 3_666 . . 4_565 ?
O1 N1 O3 O1 -82(3) . . . 4_565 ?
O1 N1 O3 O1 -98(3) 2_656 . . . ?
O1 N1 O3 O1 179.999(11) 3_666 . . . ?
O1 N1 O3 O1 180.000(2) 2_656 . . 4_565 ?
O1 N1 O3 O1 82(3) 4_565 . . . ?
O1 N1 O1 K003 154(3) 2_656 . . . ?
O1 N1 O1 K003 -26(3) 4_565 . . . ?
O1 N1 O1 O2 37(3) 4_565 . . . ?
O1 N1 O1 O2 -143(3) 2_656 . . . ?
O1 N1 O1 O3 108.3(17) 2_656 . . . ?
O1 N1 O1 O3 -71.7(17) 4_565 . . . ?
O1 N1 O1 O1 180.000(7) 2_656 . . 4_565 ?
O1 O2 O3 K003 89(4) 4_565 . . . ?
O1 O2 O3 K003 -89(4) . . . . ?
O1 O2 O3 N1 91(4) . . . . ?
O1 O2 O3 N1 -91(4) 4_565 . . . ?
O1 O2 O3 O1 179(7) 4_565 . . . ?
O1 O2 O3 O1 -179(7) . . . 4_565 ?
O1 O2 O1 K003 76(4) 4_565 . . . ?
O1 O2 O1 N1 -55(4) 4_565 . . . ?
O1 O2 O1 O3 -1(6) 4_565 . . . ?
O1 O3 O1 K003 -78.7(13) 4_565 . . . ?
O1 O3 O1 N1 62.9(16) 4_565 . . . ?
O1 O3 O1 O2 1(4) 4_565 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.867
_oxdiff_exptl_absorpt_empirical_full_min 0.664
