# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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. 
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data_wlp0710_1_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2n2j9l
_database_code_depnum_ccdc_archive 'CCDC 2445289'
loop_
_audit_author_name
_audit_author_address
'Liping  Wang'
;JiangXi University of Science and Technology
China
;
_audit_update_record             
;
2026-03-24 deposited with the CCDC.	2026-03-30 downloaded from the CCDC.
;
_audit_creation_date             2026-03-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H30 K N8 Nd O20'
_chemical_formula_sum            'C16 H30 K N8 Nd O20'
_chemical_formula_weight         837.82
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.1821(2)
_cell_length_b                   15.9260(3)
_cell_length_c                   18.6690(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.366(2)
_cell_angle_gamma                90
_cell_volume                     3026.51(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22005
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.0070
_cell_measurement_theta_min      2.1730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.951
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1684
_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  0.0361
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32364
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.738
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.893
_diffrn_reflns_theta_min         2.182
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.764
_reflns_Friedel_fraction_full    0.923
_reflns_Friedel_fraction_max     0.660
_reflns_number_gt                12594
_reflns_number_total             14093
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Flack x determined using 4944 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.033(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         14093
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0498P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0891
_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:
 C00X(H00X), C01C(H01C), C01N(H01N), C01Z(H01Z), C023(H023), C025(H025),
 C02I(H02Z), C02M(H3)
2.b Secondary CH2 refined with riding coordinates:
 C013(H01A,H01B), C01K(H01D,H01E), C01M(H01F,H01G), C01R(H01H,H01I), C01X(H01Q,
 H01R), C01Y(H01S,H01T), C020(H02A,H02B), C022(H02C,H02D), C024(H02E,H02F),
 C027(H02G,H02H), C028(H02I,H02J), C029(H02K,H02L), C02A(H02M,H02N), C02C(H02O,
 H02P), C02D(H02Q,H02R), C02E(H02S,H02T), C02F(H02U,H02V), C02J(H02,H), C02K(H1,
 HA), C02L(H2,HB)
2.c Idealised Me refined as rotating group:
 C01T(H01J,H01K,H01L), C01V(H01M,H01O,H01P), C02G(H02W,H02X,H02Y), C02N(H4,HC,
 HD)
;
_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
Nd01 Nd 0.77373(3) 0.65458(2) 0.08499(2) 0.03095(8) Uani 1 1 d . . . . .
Nd02 Nd 0.23927(3) 0.64200(2) 0.58162(2) 0.03305(9) Uani 1 1 d . . . . .
K003 K 0.72389(16) 0.85286(9) 0.40005(8) 0.0435(3) Uani 1 1 d . . . . .
K004 K 1.2687(2) 0.86610(10) -0.09944(11) 0.0579(4) Uani 1 1 d . . . . .
O005 O 0.8831(5) 0.7784(3) 0.1597(2) 0.0416(10) Uani 1 1 d . . . . .
O006 O 0.6650(5) 0.5311(3) 0.1627(3) 0.0486(12) Uani 1 1 d . . . . .
O007 O 0.6751(5) 0.5285(3) 0.0145(3) 0.0506(12) Uani 1 1 d . . . . .
O008 O 0.9386(5) 0.6027(3) 0.1815(3) 0.0425(10) Uani 1 1 d . . . . .
O009 O 0.5345(5) 0.6275(3) 0.1235(3) 0.0490(12) Uani 1 1 d . . . . .
O00A O 0.6333(5) 0.7913(3) 0.0858(2) 0.0423(10) Uani 1 1 d . . . . .
O00B O 0.6846(6) 0.6767(3) 0.3608(3) 0.0535(13) Uani 1 1 d . . . . .
O00C O 0.5925(5) 0.7107(3) -0.0043(3) 0.0433(11) Uani 1 1 d . . . . .
O00D O 1.3526(6) 0.6956(3) -0.0918(3) 0.0586(14) Uani 1 1 d . . . . .
O00E O 0.3392(6) 0.5857(4) 0.4636(3) 0.0613(14) Uani 1 1 d . . . . .
O00F O 0.7342(5) 0.7111(3) 0.2155(2) 0.0422(10) Uani 1 1 d . . . . .
O00G O 0.9131(6) 0.5155(3) 0.0930(3) 0.0518(13) Uani 1 1 d . . . . .
O00H O 0.4879(6) 0.8288(4) 0.0054(3) 0.0662(16) Uani 1 1 d . . . . .
O00I O 1.0125(5) 0.6911(3) 0.0490(2) 0.0451(11) Uani 1 1 d . . . . .
O00J O 0.4803(5) 0.6913(4) 0.5619(3) 0.0553(13) Uani 1 1 d . . . . .
N00K N 0.7522(6) 0.5340(4) -0.0375(3) 0.0481(14) Uani 1 1 d . . . . .
O00L O 0.8370(7) 0.8147(4) 0.2673(3) 0.0663(16) Uani 1 1 d . . . . .
N00M N 1.1601(5) 0.5233(3) -0.1195(3) 0.0389(12) Uani 1 1 d . . . . .
N00N N 0.7314(6) 0.5019(3) 0.4675(3) 0.0415(13) Uani 1 1 d . . . . .
O00O O 1.0686(7) 0.7950(4) -0.0177(4) 0.083(2) Uani 1 1 d . . . . .
O00P O 0.8249(5) 0.5973(3) -0.0397(3) 0.0486(12) Uani 1 1 d . . . . .
O00Q O 0.0870(6) 0.6736(3) 0.4701(3) 0.0571(13) Uani 1 1 d . . . . .
O00R O 0.3940(6) 0.6184(3) 0.6930(3) 0.0614(14) Uani 1 1 d . . . . .
N00S N 0.9838(6) 0.7535(4) 0.0107(3) 0.0453(14) Uani 1 1 d . . . . .
O00T O 0.0038(6) 0.5856(4) 0.5972(3) 0.0612(14) Uani 1 1 d . . . . .
O00U O 0.8625(5) 0.7721(3) 0.0032(3) 0.0466(12) Uani 1 1 d . . . . .
O00V O 0.1362(6) 0.6904(4) 0.7014(3) 0.0650(15) Uani 1 1 d . . . . .
N00W N 0.8188(6) 0.7701(3) 0.2154(3) 0.0387(12) Uani 1 1 d . . . . .
C00X C 1.2781(6) 0.6368(4) -0.0532(3) 0.0424(14) Uani 1 1 d . . . . .
H00X H 1.247614 0.663127 -0.009125 0.051 Uiso 1 1 calc R U . . .
N00Y N 0.5680(5) 0.7792(3) 0.0293(3) 0.0391(12) Uani 1 1 d . . . . .
N00Z N 0.5505(6) 0.5582(4) 0.1551(3) 0.0469(14) Uani 1 1 d . . . . .
O010 O 0.5415(6) 0.7951(4) 0.4970(4) 0.0733(18) Uani 1 1 d . . . . .
N011 N 0.4536(6) 0.7492(4) 0.5192(3) 0.0445(13) Uani 1 1 d . . . . .
O012 O 0.3341(5) 0.7629(4) 0.5043(3) 0.0553(13) Uani 1 1 d . . . . .
C013 C 1.1593(7) 0.6133(4) -0.1006(4) 0.0473(16) Uani 1 1 d . . . . .
H01A H 1.079305 0.626302 -0.075665 0.057 Uiso 1 1 calc R U . . .
H01B H 1.159884 0.646623 -0.144146 0.057 Uiso 1 1 calc R U . . .
O014 O 0.2840(6) 0.7756(3) 0.6602(3) 0.0548(13) Uani 1 1 d . . . . .
N015 N 0.0339(6) 0.7389(4) 0.4957(3) 0.0471(14) Uani 1 1 d . . . . .
O016 O 0.2000(7) 0.5020(3) 0.5077(3) 0.0627(15) Uani 1 1 d . . . . .
N017 N 0.2030(7) 0.7580(4) 0.7085(3) 0.0509(15) Uani 1 1 d . . . . .
O018 O 0.1518(6) 0.5168(4) 0.6549(3) 0.0605(15) Uani 1 1 d . . . . .
O019 O 0.1853(7) 0.8043(4) 0.7595(3) 0.0785(19) Uani 1 1 d . . . . .
O01A O -0.0474(7) 0.7797(4) 0.4624(4) 0.082(2) Uani 1 1 d . . . . .
O01B O 0.5305(8) 0.5189(4) 0.7121(4) 0.081(2) Uani 1 1 d . . . . .
C01C C 0.7835(8) 0.6191(4) 0.3852(4) 0.0426(15) Uani 1 1 d . . . . .
H01C H 0.869107 0.647262 0.385787 0.051 Uiso 1 1 calc R U . . .
O01D O 0.4095(6) 0.5219(4) 0.6155(3) 0.0571(14) Uani 1 1 d . . . . .
O01E O 0.0702(5) 0.7593(4) 0.5582(3) 0.0573(13) Uani 1 1 d . . . . .
N01F N 0.4463(7) 0.5524(4) 0.6746(3) 0.0463(14) Uani 1 1 d . . . . .
O01G O 0.4543(7) 0.5227(5) 0.1802(4) 0.082(2) Uani 1 1 d . . . . .
N01H N 0.9632(7) 0.5323(4) 0.1537(4) 0.0540(16) Uani 1 1 d . . . . .
O01I O 0.7524(8) 0.4815(5) -0.0848(4) 0.096(3) Uani 1 1 d . . . . .
O01J O 1.0299(11) 0.4808(5) 0.1857(5) 0.133(4) Uani 1 1 d . . . . .
C01K C 0.7499(10) 0.5931(4) 0.4621(4) 0.056(2) Uani 1 1 d . . . . .
H01D H 0.820267 0.610492 0.494730 0.067 Uiso 1 1 calc R U . . .
H01E H 0.670132 0.621451 0.476057 0.067 Uiso 1 1 calc R U . . .
N01L N 0.2750(7) 0.5190(4) 0.4585(3) 0.0493(15) Uani 1 1 d . . . . .
C01M C 1.4015(8) 0.5167(5) -0.1015(4) 0.0553(19) Uani 1 1 d . . . . .
H01F H 1.466023 0.553137 -0.122918 0.066 Uiso 1 1 calc R U . . .
H01G H 1.443732 0.463722 -0.089836 0.066 Uiso 1 1 calc R U . . .
C01N C 0.3375(10) 0.8425(5) 0.2120(5) 0.064(2) Uani 1 1 d . . . . .
H01N H 0.372154 0.893859 0.190577 0.076 Uiso 1 1 calc R U . . .
N01O N 1.7468(7) 0.7723(5) -0.2978(4) 0.0564(16) Uani 1 1 d . . . . .
O01P O 0.2906(8) 0.4727(5) 0.4073(4) 0.087(2) Uani 1 1 d . . . . .
C01R C 0.2314(12) 0.8633(7) 0.2570(6) 0.086(3) Uani 1 1 d . . . . .
H01H H 0.159514 0.885760 0.227779 0.103 Uiso 1 1 calc R U . . .
H01I H 0.259656 0.906808 0.290315 0.103 Uiso 1 1 calc R U . . .
N01S N 0.0337(7) 0.5252(5) 0.6368(4) 0.065(2) Uani 1 1 d . . . . .
C01T C 1.0495(9) 0.5036(6) -0.1701(5) 0.063(2) Uani 1 1 d . . . . .
H01J H 0.967766 0.509882 -0.146050 0.095 Uiso 1 1 calc R U . . .
H01K H 1.057756 0.446829 -0.186719 0.095 Uiso 1 1 calc R U . . .
H01L H 1.051494 0.541299 -0.210144 0.095 Uiso 1 1 calc R U . . .
O01U O 0.4941(7) 0.8483(4) 0.3128(4) 0.090(2) Uani 1 1 d . . . . .
C01V C 0.6949(10) 0.4797(6) 0.5418(4) 0.067(2) Uani 1 1 d . . . . .
H01M H 0.763779 0.496732 0.574659 0.101 Uiso 1 1 calc R U . . .
H01O H 0.682254 0.420127 0.545230 0.101 Uiso 1 1 calc R U . . .
H01P H 0.614904 0.507999 0.553493 0.101 Uiso 1 1 calc R U . . .
N01W N 0.2512(8) 0.7091(5) 0.2663(4) 0.0590(18) Uani 1 1 d . . . . .
C01X C 0.8949(9) 0.4842(6) 0.3736(5) 0.062(2) Uani 1 1 d . . . . .
H01Q H 0.977755 0.514300 0.376208 0.075 Uiso 1 1 calc R U . . .
H01R H 0.906746 0.434675 0.344204 0.075 Uiso 1 1 calc R U . . .
C01Y C 0.2267(8) 0.7074(5) 0.1869(4) 0.0535(19) Uani 1 1 d . . . . .
H01S H 0.132854 0.706950 0.176627 0.064 Uiso 1 1 calc R U . . .
H01T H 0.263890 0.656575 0.167089 0.064 Uiso 1 1 calc R U . . .
C01Z C 1.3520(8) 0.5566(5) -0.0341(4) 0.0495(17) Uani 1 1 d . . . . .
H01Z H 1.425923 0.569290 -0.001286 0.059 Uiso 1 1 calc R U . . .
C020 C 0.8555(9) 0.4579(5) 0.4489(4) 0.062(2) Uani 1 1 d . . . . .
H02A H 0.842459 0.397646 0.450519 0.074 Uiso 1 1 calc R U . . .
H02B H 0.924731 0.472521 0.483213 0.074 Uiso 1 1 calc R U . . .
O021 O -0.0497(10) 0.4783(7) 0.6583(5) 0.154(5) Uani 1 1 d . . . . .
C022 C 1.1490(9) 0.4712(6) -0.0523(5) 0.064(2) Uani 1 1 d . . . . .
H02C H 1.157785 0.412140 -0.063874 0.077 Uiso 1 1 calc R U . . .
H02D H 1.063584 0.479816 -0.031636 0.077 Uiso 1 1 calc R U . . .
C023 C 0.7907(8) 0.5396(5) 0.3398(4) 0.0472(16) Uani 1 1 d . . . . .
H023 H 0.813631 0.553765 0.290548 0.057 Uiso 1 1 calc R U . . .
C024 C 1.6077(9) 0.7985(7) -0.2911(5) 0.070(2) Uani 1 1 d . . . . .
H02E H 1.552333 0.765617 -0.323409 0.084 Uiso 1 1 calc R U . . .
H02F H 1.598409 0.857195 -0.304075 0.084 Uiso 1 1 calc R U . . .
C025 C 0.4442(7) 0.8000(5) 0.2544(4) 0.0522(17) Uani 1 1 d . . . . .
H025 H 0.516828 0.788857 0.222200 0.063 Uiso 1 1 calc R U . . .
O026 O 1.4884(9) 0.8521(6) -0.1871(5) 0.117(3) Uani 1 1 d . . . . .
C027 C 1.8331(12) 0.8314(8) -0.2547(5) 0.085(3) Uani 1 1 d . . . . .
H02G H 1.923896 0.813276 -0.256309 0.102 Uiso 1 1 calc R U . . .
H02H H 1.826978 0.887602 -0.274498 0.102 Uiso 1 1 calc R U . . .
C028 C 0.1835(11) 0.7898(11) 0.2980(6) 0.113(6) Uani 1 1 d . . . . .
H02I H 0.088680 0.785278 0.293107 0.135 Uiso 1 1 calc R U . . .
H02J H 0.206625 0.795835 0.348483 0.135 Uiso 1 1 calc R U . . .
C029 C 1.7880(13) 0.8314(9) -0.1785(5) 0.114(5) Uani 1 1 d . . . . .
H02K H 1.861629 0.818224 -0.146503 0.136 Uiso 1 1 calc R U . . .
H02L H 1.756315 0.886934 -0.166262 0.136 Uiso 1 1 calc R U . . .
C02A C 1.2571(10) 0.4972(6) 0.0014(5) 0.065(2) Uani 1 1 d . . . . .
H02M H 1.218427 0.524561 0.042222 0.078 Uiso 1 1 calc R U . . .
H02N H 1.303946 0.447742 0.018497 0.078 Uiso 1 1 calc R U . . .
C02C C 0.3967(8) 0.7185(5) 0.2814(5) 0.061(2) Uani 1 1 d . . . . .
H02O H 0.414274 0.714913 0.332566 0.073 Uiso 1 1 calc R U . . .
H02P H 0.443507 0.673239 0.258395 0.073 Uiso 1 1 calc R U . . .
C02D C 0.6613(9) 0.4946(5) 0.3404(4) 0.0525(19) Uani 1 1 d . . . . .
H02Q H 0.594241 0.528926 0.316971 0.063 Uiso 1 1 calc R U . . .
H02R H 0.667741 0.442303 0.314059 0.063 Uiso 1 1 calc R U . . .
C02E C 0.2879(10) 0.7833(6) 0.1521(5) 0.067(2) Uani 1 1 d . . . . .
H02S H 0.223344 0.811851 0.121819 0.080 Uiso 1 1 calc R U . . .
H02T H 0.360392 0.766132 0.122681 0.080 Uiso 1 1 calc R U . . .
C02F C 1.2895(9) 0.5020(6) -0.1539(5) 0.066(2) Uani 1 1 d . . . . .
H02U H 1.288894 0.443673 -0.168910 0.080 Uiso 1 1 calc R U . . .
H02V H 1.300700 0.536692 -0.196040 0.080 Uiso 1 1 calc R U . . .
C02G C 0.1969(15) 0.6307(9) 0.2989(6) 0.136(7) Uani 1 1 d . . . . .
H02W H 0.103834 0.628243 0.289821 0.204 Uiso 1 1 calc R U . . .
H02X H 0.214344 0.631113 0.349693 0.204 Uiso 1 1 calc R U . . .
H02Y H 0.237964 0.582511 0.278122 0.204 Uiso 1 1 calc R U . . .
C02I C 1.6804(13) 0.7683(9) -0.1684(5) 0.092(4) Uani 1 1 d . . . . .
H02Z H 1.657235 0.765518 -0.117766 0.110 Uiso 1 1 calc R U . . .
C02J C 0.6234(9) 0.4768(7) 0.4158(4) 0.070(3) Uani 1 1 d . . . . .
H02 H 0.605148 0.417383 0.421032 0.084 Uiso 1 1 calc R U . . .
H H 0.544064 0.507613 0.426561 0.084 Uiso 1 1 calc R U . . .
C02K C 1.7636(12) 0.6877(7) -0.2698(7) 0.090(3) Uani 1 1 d . . . . .
H1 H 1.853650 0.669808 -0.276226 0.108 Uiso 1 1 calc R U . . .
HA H 1.706562 0.649590 -0.296456 0.108 Uiso 1 1 calc R U . . .
C02L C 1.7328(19) 0.6834(9) -0.1931(8) 0.131(6) Uani 1 1 d . . . . .
H2 H 1.811309 0.668952 -0.165347 0.157 Uiso 1 1 calc R U . . .
HB H 1.667456 0.640228 -0.185494 0.157 Uiso 1 1 calc R U . . .
C02M C 1.5639(11) 0.7853(7) -0.2128(5) 0.081(3) Uani 1 1 d . . . . .
H3 H 1.508851 0.734875 -0.212128 0.097 Uiso 1 1 calc R U . . .
C02N C 1.7853(12) 0.7739(8) -0.3719(5) 0.090(3) Uani 1 1 d . . . . .
H4 H 1.732806 0.734674 -0.399059 0.135 Uiso 1 1 calc R U . . .
HC H 1.876336 0.758822 -0.374777 0.135 Uiso 1 1 calc R U . . .
HD H 1.772446 0.829376 -0.390962 0.135 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
Nd01 O005 2.647(5) . ?
Nd01 O006 2.697(5) . ?
Nd01 O007 2.590(5) . ?
Nd01 O008 2.570(5) . ?
Nd01 O009 2.592(5) . ?
Nd01 O00A 2.605(4) . ?
Nd01 O00C 2.615(5) . ?
Nd01 O00F 2.638(4) . ?
Nd01 O00G 2.633(5) . ?
Nd01 O00I 2.603(5) . ?
Nd01 O00P 2.565(5) . ?
Nd01 O00U 2.591(5) . ?
Nd02 O00E 2.607(6) . ?
Nd02 O00J 2.611(5) . ?
Nd02 O00Q 2.614(5) . ?
Nd02 O00R 2.606(6) . ?
Nd02 O00T 2.582(6) . ?
Nd02 O00V 2.610(5) . ?
Nd02 O012 2.606(5) . ?
Nd02 O014 2.618(5) . ?
Nd02 O016 2.648(6) . ?
Nd02 O018 2.588(5) . ?
Nd02 O01D 2.648(5) . ?
Nd02 O01E 2.571(6) . ?
K003 O00B 2.925(5) . ?
K003 O00L 2.824(5) . ?
K003 O010 2.780(6) . ?
K003 O016 3.024(6) 2_656 ?
K003 O018 3.087(7) 2_656 ?
K003 O01A 2.830(6) 1_655 ?
K003 O01D 3.026(6) 2_656 ?
K003 O01U 2.820(6) . ?
K004 O006 2.966(6) 2_755 ?
K004 O007 3.080(6) 2_755 ?
K004 O00D 2.849(6) . ?
K004 O00G 3.019(6) 2_755 ?
K004 O00H 2.992(6) 1_655 ?
K004 O00O 2.813(6) . ?
K004 O019 2.918(6) 1_654 ?
K004 O026 2.812(8) . ?
O005 N00W 1.249(7) . ?
O006 N00Z 1.247(8) . ?
O007 N00K 1.266(8) . ?
O008 N01H 1.263(8) . ?
O009 N00Z 1.260(8) . ?
O00A N00Y 1.248(7) . ?
O00B C01C 1.429(9) . ?
O00C N00Y 1.286(7) . ?
O00D C00X 1.413(8) . ?
O00E N01L 1.250(8) . ?
O00F N00W 1.275(7) . ?
O00G N01H 1.261(9) . ?
O00H N00Y 1.213(7) . ?
O00I N00S 1.254(8) . ?
O00J N011 1.245(8) . ?
N00K O00P 1.252(8) . ?
N00K O01I 1.217(8) . ?
O00L N00W 1.212(7) . ?
N00M C013 1.477(8) . ?
N00M C01T 1.485(9) . ?
N00M C022 1.509(9) . ?
N00M C02F 1.518(10) . ?
N00N C01K 1.470(9) . ?
N00N C01V 1.487(9) . ?
N00N C020 1.492(9) . ?
N00N C02J 1.500(10) . ?
O00O N00S 1.218(8) . ?
O00Q N015 1.270(8) . ?
O00R N01F 1.230(8) . ?
N00S O00U 1.274(8) . ?
O00T N01S 1.247(9) . ?
O00V N017 1.278(9) . ?
C00X H00X 0.9800 . ?
C00X C013 1.529(9) . ?
C00X C01Z 1.520(10) . ?
N00Z O01G 1.233(9) . ?
O010 N011 1.235(8) . ?
N011 O012 1.261(8) . ?
C013 H01A 0.9700 . ?
C013 H01B 0.9700 . ?
O014 N017 1.268(8) . ?
N015 O01A 1.212(8) . ?
N015 O01E 1.257(8) . ?
O016 N01L 1.238(9) . ?
N017 O019 1.222(8) . ?
O018 N01S 1.249(9) . ?
O01B N01F 1.218(8) . ?
C01C H01C 0.9800 . ?
C01C C01K 1.539(9) . ?
C01C C023 1.527(9) . ?
O01D N01F 1.255(8) . ?
N01H O01J 1.213(9) . ?
C01K H01D 0.9700 . ?
C01K H01E 0.9700 . ?
N01L O01P 1.220(8) . ?
C01M H01F 0.9700 . ?
C01M H01G 0.9700 . ?
C01M C01Z 1.506(11) . ?
C01M C02F 1.504(12) . ?
C01N H01N 0.9800 . ?
C01N C01R 1.424(15) . ?
C01N C025 1.491(11) . ?
C01N C02E 1.537(12) . ?
N01O C024 1.485(11) . ?
N01O C027 1.507(11) . ?
N01O C02K 1.454(13) . ?
N01O C02N 1.446(11) . ?
C01R H01H 0.9700 . ?
C01R H01I 0.9700 . ?
C01R C028 1.489(18) . ?
N01S O021 1.207(9) . ?
C01T H01J 0.9600 . ?
C01T H01K 0.9600 . ?
C01T H01L 0.9600 . ?
O01U C025 1.419(10) . ?
C01V H01M 0.9600 . ?
C01V H01O 0.9600 . ?
C01V H01P 0.9600 . ?
N01W C01Y 1.499(10) . ?
N01W C028 1.580(15) . ?
N01W C02C 1.509(11) . ?
N01W C02G 1.501(12) . ?
C01X H01Q 0.9700 . ?
C01X H01R 0.9700 . ?
C01X C020 1.530(12) . ?
C01X C023 1.507(11) . ?
C01Y H01S 0.9700 . ?
C01Y H01T 0.9700 . ?
C01Y C02E 1.514(11) . ?
C01Z H01Z 0.9800 . ?
C01Z C02A 1.517(11) . ?
C020 H02A 0.9700 . ?
C020 H02B 0.9700 . ?
C022 H02C 0.9700 . ?
C022 H02D 0.9700 . ?
C022 C02A 1.529(13) . ?
C023 H023 0.9800 . ?
C023 C02D 1.500(11) . ?
C024 H02E 0.9700 . ?
C024 H02F 0.9700 . ?
C024 C02M 1.553(13) . ?
C025 H025 0.9800 . ?
C025 C02C 1.477(11) . ?
O026 C02M 1.403(13) . ?
C027 H02G 0.9700 . ?
C027 H02H 0.9700 . ?
C027 C029 1.506(14) . ?
C028 H02I 0.9700 . ?
C028 H02J 0.9700 . ?
C029 H02K 0.9700 . ?
C029 H02L 0.9700 . ?
C029 C02I 1.502(15) . ?
C02A H02M 0.9700 . ?
C02A H02N 0.9700 . ?
C02C H02O 0.9700 . ?
C02C H02P 0.9700 . ?
C02D H02Q 0.9700 . ?
C02D H02R 0.9700 . ?
C02D C02J 1.496(11) . ?
C02E H02S 0.9700 . ?
C02E H02T 0.9700 . ?
C02F H02U 0.9700 . ?
C02F H02V 0.9700 . ?
C02G H02W 0.9600 . ?
C02G H02X 0.9600 . ?
C02G H02Y 0.9600 . ?
C02I H02Z 0.9800 . ?
C02I C02L 1.529(19) . ?
C02I C02M 1.457(16) . ?
C02J H02 0.9700 . ?
C02J H 0.9700 . ?
C02K H1 0.9700 . ?
C02K HA 0.9700 . ?
C02K C02L 1.474(17) . ?
C02L H2 0.9700 . ?
C02L HB 0.9700 . ?
C02M H3 0.9800 . ?
C02N H4 0.9600 . ?
C02N HC 0.9600 . ?
C02N HD 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O005 Nd01 O006 115.64(15) . . ?
O007 Nd01 O005 177.23(17) . . ?
O007 Nd01 O006 63.19(16) . . ?
O007 Nd01 O009 69.89(16) . . ?
O007 Nd01 O00A 116.40(16) . . ?
O007 Nd01 O00C 71.46(16) . . ?
O007 Nd01 O00F 131.89(16) . . ?
O007 Nd01 O00G 65.06(17) . . ?
O007 Nd01 O00I 113.27(16) . . ?
O007 Nd01 O00U 113.41(17) . . ?
O008 Nd01 O005 67.08(15) . . ?
O008 Nd01 O006 69.99(16) . . ?
O008 Nd01 O007 110.21(16) . . ?
O008 Nd01 O009 110.74(15) . . ?
O008 Nd01 O00A 127.91(15) . . ?
O008 Nd01 O00C 175.07(16) . . ?
O008 Nd01 O00F 64.74(15) . . ?
O008 Nd01 O00G 49.27(16) . . ?
O008 Nd01 O00I 69.80(15) . . ?
O008 Nd01 O00U 114.47(16) . . ?
O009 Nd01 O005 111.37(15) . . ?
O009 Nd01 O006 47.83(15) . . ?
O009 Nd01 O00A 67.55(15) . . ?
O009 Nd01 O00C 65.18(15) . . ?
O009 Nd01 O00F 68.61(15) . . ?
O009 Nd01 O00G 110.65(17) . . ?
O009 Nd01 O00I 176.55(16) . . ?
O00A Nd01 O005 66.32(15) . . ?
O00A Nd01 O006 111.94(16) . . ?
O00A Nd01 O00C 48.61(14) . . ?
O00A Nd01 O00F 67.29(14) . . ?
O00A Nd01 O00G 176.35(15) . . ?
O00C Nd01 O005 111.29(15) . . ?
O00C Nd01 O006 107.43(15) . . ?
O00C Nd01 O00F 110.58(15) . . ?
O00C Nd01 O00G 134.02(16) . . ?
O00F Nd01 O005 47.97(14) . . ?
O00F Nd01 O006 71.20(15) . . ?
O00G Nd01 O005 112.19(16) . . ?
O00G Nd01 O006 65.40(17) . . ?
O00G Nd01 O00F 109.17(15) . . ?
O00I Nd01 O005 65.53(15) . . ?
O00I Nd01 O006 134.40(16) . . ?
O00I Nd01 O00A 109.32(15) . . ?
O00I Nd01 O00C 114.09(15) . . ?
O00I Nd01 O00F 109.06(15) . . ?
O00I Nd01 O00G 72.39(17) . . ?
O00P Nd01 O005 130.65(15) . . ?
O00P Nd01 O006 108.89(16) . . ?
O00P Nd01 O007 49.31(16) . . ?
O00P Nd01 O008 112.24(17) . . ?
O00P Nd01 O009 113.89(16) . . ?
O00P Nd01 O00A 115.20(16) . . ?
O00P Nd01 O00C 72.46(17) . . ?
O00P Nd01 O00F 176.87(17) . . ?
O00P Nd01 O00G 68.37(17) . . ?
O00P Nd01 O00I 68.53(16) . . ?
O00P Nd01 O00U 68.98(16) . . ?
O00U Nd01 O005 67.90(15) . . ?
O00U Nd01 O006 175.46(16) . . ?
O00U Nd01 O009 128.84(16) . . ?
O00U Nd01 O00A 66.36(15) . . ?
O00U Nd01 O00C 68.19(16) . . ?
O00U Nd01 O00F 111.16(15) . . ?
O00U Nd01 O00G 116.49(17) . . ?
O00U Nd01 O00I 49.12(16) . . ?
O00E Nd02 O00J 66.23(18) . . ?
O00E Nd02 O00Q 68.26(18) . . ?
O00E Nd02 O00V 177.0(2) . . ?
O00E Nd02 O014 133.36(18) . . ?
O00E Nd02 O016 47.71(19) . . ?
O00E Nd02 O01D 71.74(19) . . ?
O00J Nd02 O00Q 111.78(18) . . ?
O00J Nd02 O014 71.54(18) . . ?
O00J Nd02 O016 108.07(19) . . ?
O00J Nd02 O01D 68.80(18) . . ?
O00Q Nd02 O014 112.42(17) . . ?
O00Q Nd02 O016 70.59(18) . . ?
O00Q Nd02 O01D 134.55(17) . . ?
O00R Nd02 O00E 112.6(2) . . ?
O00R Nd02 O00J 66.65(19) . . ?
O00R Nd02 O00Q 177.16(17) . . ?
O00R Nd02 O00V 66.84(19) . . ?
O00R Nd02 O014 64.95(17) . . ?
O00R Nd02 O016 112.04(18) . . ?
O00R Nd02 O01D 47.56(17) . . ?
O00T Nd02 O00E 110.9(2) . . ?
O00T Nd02 O00J 176.8(2) . . ?
O00T Nd02 O00Q 67.80(18) . . ?
O00T Nd02 O00R 113.91(18) . . ?
O00T Nd02 O00V 67.23(19) . . ?
O00T Nd02 O012 132.55(18) . . ?
O00T Nd02 O014 111.66(19) . . ?
O00T Nd02 O016 68.7(2) . . ?
O00T Nd02 O018 48.77(19) . . ?
O00T Nd02 O01D 109.05(19) . . ?
O00V Nd02 O00J 115.52(19) . . ?
O00V Nd02 O00Q 112.50(19) . . ?
O00V Nd02 O014 49.31(18) . . ?
O00V Nd02 O016 129.5(2) . . ?
O00V Nd02 O01D 106.45(19) . . ?
O012 Nd02 O00E 68.20(19) . . ?
O012 Nd02 O00J 48.53(17) . . ?
O012 Nd02 O00Q 68.71(18) . . ?
O012 Nd02 O00R 108.90(19) . . ?
O012 Nd02 O00V 114.76(19) . . ?
O012 Nd02 O014 69.40(18) . . ?
O012 Nd02 O016 112.74(19) . . ?
O012 Nd02 O01D 114.62(19) . . ?
O014 Nd02 O016 176.94(18) . . ?
O014 Nd02 O01D 110.44(18) . . ?
O018 Nd02 O00E 109.1(2) . . ?
O018 Nd02 O00J 129.97(19) . . ?
O018 Nd02 O00Q 111.36(18) . . ?
O018 Nd02 O00R 71.11(19) . . ?
O018 Nd02 O00V 67.9(2) . . ?
O018 Nd02 O012 177.2(2) . . ?
O018 Nd02 O014 112.82(19) . . ?
O018 Nd02 O016 64.97(19) . . ?
O018 Nd02 O01D 63.18(19) . . ?
O01D Nd02 O016 66.80(19) . . ?
O01E Nd02 O00E 112.29(19) . . ?
O01E Nd02 O00J 112.68(18) . . ?
O01E Nd02 O00Q 48.89(17) . . ?
O01E Nd02 O00R 129.10(18) . . ?
O01E Nd02 O00T 69.63(18) . . ?
O01E Nd02 O00V 69.53(19) . . ?
O01E Nd02 O012 67.94(18) . . ?
O01E Nd02 O014 67.16(18) . . ?
O01E Nd02 O016 115.51(19) . . ?
O01E Nd02 O018 114.4(2) . . ?
O01E Nd02 O01D 175.97(18) . . ?
O00B K003 O016 158.10(16) . 2_656 ?
O00B K003 O018 141.50(15) . 2_656 ?
O00B K003 O01D 140.43(16) . 2_656 ?
O00L K003 O00B 68.27(16) . . ?
O00L K003 O016 124.37(18) . 2_656 ?
O00L K003 O018 73.23(16) . 2_656 ?
O00L K003 O01A 85.6(2) . 1_655 ?
O00L K003 O01D 107.40(19) . 2_656 ?
O010 K003 O00B 75.90(18) . . ?
O010 K003 O00L 142.5(2) . . ?
O010 K003 O016 93.2(2) . 2_656 ?
O010 K003 O018 141.38(19) . 2_656 ?
O010 K003 O01A 98.8(2) . 1_655 ?
O010 K003 O01D 92.93(19) . 2_656 ?
O010 K003 O01U 79.0(2) . . ?
O016 K003 O018 54.80(16) 2_656 2_656 ?
O016 K003 O01D 57.60(16) 2_656 2_656 ?
O01A K003 O00B 79.32(18) 1_655 . ?
O01A K003 O016 83.78(19) 1_655 2_656 ?
O01A K003 O018 98.33(19) 1_655 2_656 ?
O01A K003 O01D 140.24(18) 1_655 2_656 ?
O01D K003 O018 53.31(16) 2_656 2_656 ?
O01U K003 O00B 73.96(17) . . ?
O01U K003 O00L 80.6(2) . . ?
O01U K003 O016 123.18(19) . 2_656 ?
O01U K003 O018 99.85(18) . 2_656 ?
O01U K003 O01A 152.9(2) . 1_655 ?
O01U K003 O01D 66.63(17) . 2_656 ?
O006 K004 O007 54.52(14) 2_755 2_755 ?
O006 K004 O00G 57.52(14) 2_755 2_755 ?
O006 K004 O00H 105.24(17) 2_755 1_655 ?
O00D K004 O006 142.56(17) . 2_755 ?
O00D K004 O007 136.27(16) . 2_755 ?
O00D K004 O00G 158.83(17) . 2_755 ?
O00D K004 O00H 63.90(16) . 1_655 ?
O00D K004 O019 78.73(19) . 1_654 ?
O00G K004 O007 54.84(14) 2_755 2_755 ?
O00H K004 O007 72.75(15) 1_655 2_755 ?
O00H K004 O00G 125.36(17) 1_655 2_755 ?
O00O K004 O006 138.36(19) . 2_755 ?
O00O K004 O007 100.8(2) . 2_755 ?
O00O K004 O00D 79.00(19) . . ?
O00O K004 O00G 80.95(18) . 2_755 ?
O00O K004 O00H 96.0(2) . 1_655 ?
O00O K004 O019 98.9(2) . 1_654 ?
O019 K004 O006 90.20(18) 1_654 2_755 ?
O019 K004 O007 142.56(18) 1_654 2_755 ?
O019 K004 O00G 97.82(18) 1_654 2_755 ?
O019 K004 O00H 136.03(19) 1_654 1_655 ?
O026 K004 O006 69.3(2) . 2_755 ?
O026 K004 O007 103.0(2) . 2_755 ?
O026 K004 O00D 73.3(2) . . ?
O026 K004 O00G 125.6(2) . 2_755 ?
O026 K004 O00H 76.9(3) . 1_655 ?
O026 K004 O00O 151.7(2) . . ?
O026 K004 O019 70.5(3) . 1_654 ?
N00W O005 Nd01 97.9(4) . . ?
Nd01 O006 K004 109.36(18) . 2_745 ?
N00Z O006 Nd01 94.7(4) . . ?
N00Z O006 K004 118.8(4) . 2_745 ?
Nd01 O007 K004 108.94(18) . 2_745 ?
N00K O007 Nd01 95.5(4) . . ?
N00K O007 K004 110.0(4) . 2_745 ?
N01H O008 Nd01 97.5(4) . . ?
N00Z O009 Nd01 99.4(4) . . ?
N00Y O00A Nd01 98.5(3) . . ?
C01C O00B K003 116.4(4) . . ?
N00Y O00C Nd01 97.0(3) . . ?
C00X O00D K004 119.6(4) . . ?
N01L O00E Nd02 98.2(5) . . ?
N00W O00F Nd01 97.6(3) . . ?
Nd01 O00G K004 109.59(19) . 2_745 ?
N01H O00G Nd01 94.5(4) . . ?
N01H O00G K004 111.5(5) . 2_745 ?
N00Y O00H K004 148.7(5) . 1_455 ?
N00S O00I Nd01 96.8(4) . . ?
N011 O00J Nd02 97.0(4) . . ?
O007 N00K Nd01 59.6(3) . . ?
O00P N00K Nd01 58.4(3) . . ?
O00P N00K O007 117.4(5) . . ?
O01I N00K Nd01 174.6(6) . . ?
O01I N00K O007 121.4(7) . . ?
O01I N00K O00P 121.2(7) . . ?
N00W O00L K003 140.3(5) . . ?
C013 N00M C01T 110.4(6) . . ?
C013 N00M C022 109.5(6) . . ?
C013 N00M C02F 109.1(6) . . ?
C01T N00M C022 110.0(6) . . ?
C01T N00M C02F 109.7(6) . . ?
C022 N00M C02F 108.2(6) . . ?
C01K N00N C01V 109.5(6) . . ?
C01K N00N C020 109.7(7) . . ?
C01K N00N C02J 108.1(7) . . ?
C01V N00N C020 109.8(6) . . ?
C01V N00N C02J 109.9(6) . . ?
C020 N00N C02J 109.7(7) . . ?
N00S O00O K004 169.8(6) . . ?
N00K O00P Nd01 97.1(4) . . ?
N015 O00Q Nd02 96.2(4) . . ?
N01F O00R Nd02 99.1(4) . . ?
O00I N00S O00U 117.3(6) . . ?
O00O N00S O00I 121.4(7) . . ?
O00O N00S O00U 121.4(7) . . ?
N01S O00T Nd02 96.9(4) . . ?
N00S O00U Nd01 96.8(4) . . ?
N017 O00V Nd02 96.5(4) . . ?
O005 N00W O00F 116.6(5) . . ?
O00L N00W O005 122.0(6) . . ?
O00L N00W O00F 121.4(5) . . ?
O00D C00X H00X 109.2 . . ?
O00D C00X C013 107.0(6) . . ?
O00D C00X C01Z 114.0(6) . . ?
C013 C00X H00X 109.2 . . ?
C01Z C00X H00X 109.2 . . ?
C01Z C00X C013 108.1(5) . . ?
O00A N00Y O00C 115.9(5) . . ?
O00H N00Y O00A 123.4(6) . . ?
O00H N00Y O00C 120.7(6) . . ?
O006 N00Z O009 117.8(6) . . ?
O01G N00Z O006 123.2(7) . . ?
O01G N00Z O009 118.9(7) . . ?
N011 O010 K003 156.2(5) . . ?
O00J N011 O012 117.7(6) . . ?
O010 N011 O00J 120.4(7) . . ?
O010 N011 O012 121.7(7) . . ?
N011 O012 Nd02 96.8(4) . . ?
N00M C013 C00X 111.5(6) . . ?
N00M C013 H01A 109.3 . . ?
N00M C013 H01B 109.3 . . ?
C00X C013 H01A 109.3 . . ?
C00X C013 H01B 109.3 . . ?
H01A C013 H01B 108.0 . . ?
N017 O014 Nd02 96.4(4) . . ?
O01A N015 O00Q 122.5(7) . . ?
O01A N015 O01E 121.3(7) . . ?
O01E N015 O00Q 116.2(6) . . ?
Nd02 O016 K003 109.3(2) . 2_646 ?
N01L O016 Nd02 96.5(4) . . ?
N01L O016 K003 116.1(5) . 2_646 ?
O014 N017 O00V 117.8(6) . . ?
O019 N017 O00V 120.1(7) . . ?
O019 N017 O014 122.0(7) . . ?
Nd02 O018 K003 109.1(2) . 2_646 ?
N01S O018 Nd02 96.6(4) . . ?
N01S O018 K003 113.6(6) . 2_646 ?
N017 O019 K004 149.5(6) . 1_456 ?
N015 O01A K003 167.6(6) . 1_455 ?
O00B C01C H01C 109.3 . . ?
O00B C01C C01K 107.4(6) . . ?
O00B C01C C023 113.4(6) . . ?
C01K C01C H01C 109.3 . . ?
C023 C01C H01C 109.3 . . ?
C023 C01C C01K 108.0(5) . . ?
Nd02 O01D K003 109.3(2) . 2_646 ?
N01F O01D Nd02 96.3(4) . . ?
N01F O01D K003 123.5(4) . 2_646 ?
N015 O01E Nd02 98.7(4) . . ?
O00R N01F O01D 117.0(6) . . ?
O01B N01F O00R 121.2(7) . . ?
O01B N01F O01D 121.8(7) . . ?
O008 N01H Nd01 57.9(3) . . ?
O00G N01H Nd01 60.8(3) . . ?
O00G N01H O008 118.5(6) . . ?
O01J N01H Nd01 173.7(8) . . ?
O01J N01H O008 120.8(8) . . ?
O01J N01H O00G 120.6(8) . . ?
N00N C01K C01C 111.2(6) . . ?
N00N C01K H01D 109.4 . . ?
N00N C01K H01E 109.4 . . ?
C01C C01K H01D 109.4 . . ?
C01C C01K H01E 109.4 . . ?
H01D C01K H01E 108.0 . . ?
O016 N01L O00E 117.4(6) . . ?
O01P N01L O00E 119.7(8) . . ?
O01P N01L O016 122.8(7) . . ?
H01F C01M H01G 108.1 . . ?
C01Z C01M H01F 109.6 . . ?
C01Z C01M H01G 109.6 . . ?
C02F C01M H01F 109.6 . . ?
C02F C01M H01G 109.6 . . ?
C02F C01M C01Z 110.3(6) . . ?
C01R C01N H01N 109.3 . . ?
C01R C01N C025 110.2(8) . . ?
C01R C01N C02E 109.3(9) . . ?
C025 C01N H01N 109.3 . . ?
C025 C01N C02E 109.3(7) . . ?
C02E C01N H01N 109.3 . . ?
C024 N01O C027 108.9(8) . . ?
C02K N01O C024 109.5(8) . . ?
C02K N01O C027 108.9(8) . . ?
C02N N01O C024 110.9(8) . . ?
C02N N01O C027 109.4(8) . . ?
C02N N01O C02K 109.2(9) . . ?
C01N C01R H01H 109.1 . . ?
C01N C01R H01I 109.1 . . ?
C01N C01R C028 112.5(9) . . ?
H01H C01R H01I 107.8 . . ?
C028 C01R H01H 109.1 . . ?
C028 C01R H01I 109.1 . . ?
O00T N01S Nd02 58.7(4) . . ?
O00T N01S O018 117.6(6) . . ?
O018 N01S Nd02 59.0(4) . . ?
O021 N01S Nd02 179.3(6) . . ?
O021 N01S O00T 120.7(8) . . ?
O021 N01S O018 121.6(8) . . ?
N00M C01T H01J 109.5 . . ?
N00M C01T H01K 109.5 . . ?
N00M C01T H01L 109.5 . . ?
H01J C01T H01K 109.5 . . ?
H01J C01T H01L 109.5 . . ?
H01K C01T H01L 109.5 . . ?
C025 O01U K003 137.3(5) . . ?
N00N C01V H01M 109.5 . . ?
N00N C01V H01O 109.5 . . ?
N00N C01V H01P 109.5 . . ?
H01M C01V H01O 109.5 . . ?
H01M C01V H01P 109.5 . . ?
H01O C01V H01P 109.5 . . ?
C01Y N01W C028 108.8(7) . . ?
C01Y N01W C02C 109.0(7) . . ?
C01Y N01W C02G 109.4(7) . . ?
C02C N01W C028 106.6(7) . . ?
C02G N01W C028 110.9(10) . . ?
C02G N01W C02C 112.1(9) . . ?
H01Q C01X H01R 108.1 . . ?
C020 C01X H01Q 109.6 . . ?
C020 C01X H01R 109.6 . . ?
C023 C01X H01Q 109.6 . . ?
C023 C01X H01R 109.6 . . ?
C023 C01X C020 110.3(6) . . ?
N01W C01Y H01S 109.6 . . ?
N01W C01Y H01T 109.6 . . ?
N01W C01Y C02E 110.4(6) . . ?
H01S C01Y H01T 108.1 . . ?
C02E C01Y H01S 109.6 . . ?
C02E C01Y H01T 109.6 . . ?
C00X C01Z H01Z 110.0 . . ?
C01M C01Z C00X 109.4(6) . . ?
C01M C01Z H01Z 110.0 . . ?
C01M C01Z C02A 109.3(7) . . ?
C02A C01Z C00X 108.0(6) . . ?
C02A C01Z H01Z 110.0 . . ?
N00N C020 C01X 109.2(6) . . ?
N00N C020 H02A 109.8 . . ?
N00N C020 H02B 109.8 . . ?
C01X C020 H02A 109.8 . . ?
C01X C020 H02B 109.8 . . ?
H02A C020 H02B 108.3 . . ?
N00M C022 H02C 109.8 . . ?
N00M C022 H02D 109.8 . . ?
N00M C022 C02A 109.3(6) . . ?
H02C C022 H02D 108.3 . . ?
C02A C022 H02C 109.8 . . ?
C02A C022 H02D 109.8 . . ?
C01C C023 H023 110.2 . . ?
C01X C023 C01C 107.2(6) . . ?
C01X C023 H023 110.2 . . ?
C02D C023 C01C 109.8(6) . . ?
C02D C023 C01X 109.1(7) . . ?
C02D C023 H023 110.2 . . ?
N01O C024 H02E 109.7 . . ?
N01O C024 H02F 109.7 . . ?
N01O C024 C02M 109.8(8) . . ?
H02E C024 H02F 108.2 . . ?
C02M C024 H02E 109.7 . . ?
C02M C024 H02F 109.7 . . ?
C01N C025 H025 107.9 . . ?
O01U C025 C01N 113.9(7) . . ?
O01U C025 H025 107.9 . . ?
O01U C025 C02C 109.1(7) . . ?
C02C C025 C01N 109.8(7) . . ?
C02C C025 H025 107.9 . . ?
C02M O026 K004 135.1(7) . . ?
N01O C027 H02G 110.0 . . ?
N01O C027 H02H 110.0 . . ?
H02G C027 H02H 108.4 . . ?
C029 C027 N01O 108.6(8) . . ?
C029 C027 H02G 110.0 . . ?
C029 C027 H02H 110.0 . . ?
C01R C028 N01W 107.2(7) . . ?
C01R C028 H02I 110.3 . . ?
C01R C028 H02J 110.3 . . ?
N01W C028 H02I 110.3 . . ?
N01W C028 H02J 110.3 . . ?
H02I C028 H02J 108.5 . . ?
C027 C029 H02K 109.4 . . ?
C027 C029 H02L 109.4 . . ?
H02K C029 H02L 108.0 . . ?
C02I C029 C027 111.0(8) . . ?
C02I C029 H02K 109.4 . . ?
C02I C029 H02L 109.4 . . ?
C01Z C02A C022 109.7(6) . . ?
C01Z C02A H02M 109.7 . . ?
C01Z C02A H02N 109.7 . . ?
C022 C02A H02M 109.7 . . ?
C022 C02A H02N 109.7 . . ?
H02M C02A H02N 108.2 . . ?
N01W C02C H02O 109.5 . . ?
N01W C02C H02P 109.5 . . ?
C025 C02C N01W 110.6(6) . . ?
C025 C02C H02O 109.5 . . ?
C025 C02C H02P 109.5 . . ?
H02O C02C H02P 108.1 . . ?
C023 C02D H02Q 109.6 . . ?
C023 C02D H02R 109.6 . . ?
H02Q C02D H02R 108.2 . . ?
C02J C02D C023 110.1(6) . . ?
C02J C02D H02Q 109.6 . . ?
C02J C02D H02R 109.6 . . ?
C01N C02E H02S 110.1 . . ?
C01N C02E H02T 110.1 . . ?
C01Y C02E C01N 108.0(7) . . ?
C01Y C02E H02S 110.1 . . ?
C01Y C02E H02T 110.1 . . ?
H02S C02E H02T 108.4 . . ?
N00M C02F H02U 109.7 . . ?
N00M C02F H02V 109.7 . . ?
C01M C02F N00M 110.0(6) . . ?
C01M C02F H02U 109.7 . . ?
C01M C02F H02V 109.7 . . ?
H02U C02F H02V 108.2 . . ?
N01W C02G H02W 109.5 . . ?
N01W C02G H02X 109.5 . . ?
N01W C02G H02Y 109.5 . . ?
H02W C02G H02X 109.5 . . ?
H02W C02G H02Y 109.5 . . ?
H02X C02G H02Y 109.5 . . ?
C029 C02I H02Z 110.2 . . ?
C029 C02I C02L 107.1(12) . . ?
C02L C02I H02Z 110.2 . . ?
C02M C02I C029 113.0(11) . . ?
C02M C02I H02Z 110.2 . . ?
C02M C02I C02L 106.1(11) . . ?
N00N C02J H02 109.5 . . ?
N00N C02J H 109.5 . . ?
C02D C02J N00N 110.7(7) . . ?
C02D C02J H02 109.5 . . ?
C02D C02J H 109.5 . . ?
H02 C02J H 108.1 . . ?
N01O C02K H1 109.3 . . ?
N01O C02K HA 109.3 . . ?
N01O C02K C02L 111.5(10) . . ?
H1 C02K HA 108.0 . . ?
C02L C02K H1 109.3 . . ?
C02L C02K HA 109.3 . . ?
C02I C02L H2 109.7 . . ?
C02I C02L HB 109.7 . . ?
C02K C02L C02I 109.7(10) . . ?
C02K C02L H2 109.7 . . ?
C02K C02L HB 109.7 . . ?
H2 C02L HB 108.2 . . ?
C024 C02M H3 107.4 . . ?
O026 C02M C024 113.0(10) . . ?
O026 C02M C02I 113.1(10) . . ?
O026 C02M H3 107.4 . . ?
C02I C02M C024 108.2(9) . . ?
C02I C02M H3 107.4 . . ?
N01O C02N H4 109.5 . . ?
N01O C02N HC 109.5 . . ?
N01O C02N HD 109.5 . . ?
H4 C02N HC 109.5 . . ?
H4 C02N HD 109.5 . . ?
HC C02N HD 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C013 H01A O00I 0.97 2.65 3.431(9) 137.8 . yes
C01T H01J O01I 0.96 2.54 3.469(12) 163.7 . yes
C01V H01M O021 0.96 2.45 3.350(12) 156.7 1_655 yes
C01V H01P O01D 0.96 2.42 3.313(11) 153.8 . yes
C01Y H01S O008 0.97 2.59 3.374(9) 138.4 1_455 yes
C01Z H01Z O007 0.98 2.63 3.421(9) 138.1 1_655 yes
C020 H02A O01E 0.97 2.38 3.257(10) 149.5 2_646 yes
C022 H02C O00U 0.97 2.51 3.304(10) 138.8 2_745 yes
C023 H023 O008 0.98 2.55 3.495(8) 162.6 . yes
C024 H02E O00J 0.97 2.54 3.460(12) 158.2 1_654 yes
C025 H025 O00F 0.98 2.54 3.369(9) 142.1 . yes
C028 H02I O00L 0.97 2.64 3.583(13) 164.6 1_455 yes
C02F H02V O00R 0.97 2.64 3.589(11) 165.4 1_654 yes
C02G H02W O008 0.96 2.63 3.413(13) 138.9 1_455 yes
C02G H02X O00E 0.96 2.56 3.443(12) 153.6 . yes
C02I H02Z O00C 0.98 2.40 3.340(11) 161.0 1_655 yes
C02J H O00E 0.97 2.54 3.507(13) 176.1 . yes
C02J H O01P 0.97 2.66 3.389(12) 132.6 . yes
C02L H2 O00P 0.97 2.61 3.292(14) 127.6 1_655 yes
C02N HC O01E 0.96 2.36 3.218(12) 148.1 1_754 yes
C02N HD O01P 0.96 2.39 3.322(15) 163.8 2_755 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd01 O005 N00W O00F 0.3(5) . . . . ?
Nd01 O005 N00W O00L 179.2(6) . . . . ?
Nd01 O006 N00Z O009 -5.4(6) . . . . ?
Nd01 O006 N00Z O01G 178.6(7) . . . . ?
Nd01 O007 N00K O00P -8.8(7) . . . . ?
Nd01 O007 N00K O01I 173.8(7) . . . . ?
Nd01 O008 N01H O00G 4.7(7) . . . . ?
Nd01 O008 N01H O01J -172.8(9) . . . . ?
Nd01 O009 N00Z O006 5.6(7) . . . . ?
Nd01 O009 N00Z O01G -178.1(7) . . . . ?
Nd01 O00A N00Y O00C 0.1(6) . . . . ?
Nd01 O00A N00Y O00H -178.3(6) . . . . ?
Nd01 O00C N00Y O00A -0.1(6) . . . . ?
Nd01 O00C N00Y O00H 178.3(6) . . . . ?
Nd01 O00F N00W O005 -0.3(6) . . . . ?
Nd01 O00F N00W O00L -179.2(6) . . . . ?
Nd01 O00G N01H O008 -4.6(7) . . . . ?
Nd01 O00G N01H O01J 172.9(9) . . . . ?
Nd01 O00I N00S O00O 177.9(6) . . . . ?
Nd01 O00I N00S O00U -1.6(6) . . . . ?
Nd02 O00E N01L O016 -3.6(7) . . . . ?
Nd02 O00E N01L O01P 178.2(7) . . . . ?
Nd02 O00J N011 O010 176.3(6) . . . . ?
Nd02 O00J N011 O012 1.6(7) . . . . ?
Nd02 O00Q N015 O01A 179.0(7) . . . . ?
Nd02 O00Q N015 O01E -1.0(6) . . . . ?
Nd02 O00R N01F O01B 178.5(7) . . . . ?
Nd02 O00R N01F O01D -1.0(7) . . . . ?
Nd02 O00T N01S O018 2.6(9) . . . . ?
Nd02 O00T N01S O021 -179.6(10) . . . . ?
Nd02 O00V N017 O014 0.8(7) . . . . ?
Nd02 O00V N017 O019 178.9(7) . . . . ?
Nd02 O014 N017 O00V -0.8(7) . . . . ?
Nd02 O014 N017 O019 -178.9(7) . . . . ?
Nd02 O016 N01L O00E 3.5(7) . . . . ?
Nd02 O016 N01L O01P -178.4(7) . . . . ?
Nd02 O018 N01S O00T -2.6(9) . . . . ?
Nd02 O018 N01S O021 179.6(11) . . . . ?
Nd02 O01D N01F O00R 0.9(7) . . . . ?
Nd02 O01D N01F O01B -178.5(7) . . . . ?
K003 O00B C01C C01K 84.9(6) . . . . ?
K003 O00B C01C C023 -155.8(4) . . . . ?
K003 O00L N00W O005 169.8(5) . . . . ?
K003 O00L N00W O00F -11.4(11) . . . . ?
K003 O010 N011 O00J 99.9(14) . . . . ?
K003 O010 N011 O012 -85.6(15) . . . . ?
K003 O016 N01L O00E -111.7(6) 2_646 . . . ?
K003 O016 N01L O01P 66.4(9) 2_646 . . . ?
K003 O018 N01S Nd02 -114.2(4) 2_646 . . . ?
K003 O018 N01S O00T -116.8(7) 2_646 . . . ?
K003 O018 N01S O021 65.4(12) 2_646 . . . ?
K003 O01D N01F O00R -117.2(6) 2_646 . . . ?
K003 O01D N01F O01B 63.4(10) 2_646 . . . ?
K003 O01U C025 C01N -159.6(6) . . . . ?
K003 O01U C025 C02C 77.2(10) . . . . ?
K004 O006 N00Z O009 -120.5(5) 2_745 . . . ?
K004 O006 N00Z O01G 63.5(9) 2_745 . . . ?
K004 O007 N00K Nd01 -112.5(3) 2_745 . . . ?
K004 O007 N00K O00P -121.3(6) 2_745 . . . ?
K004 O007 N00K O01I 61.3(9) 2_745 . . . ?
K004 O00D C00X C013 78.0(6) . . . . ?
K004 O00D C00X C01Z -162.5(4) . . . . ?
K004 O00G N01H Nd01 -113.1(3) 2_745 . . . ?
K004 O00G N01H O008 -117.7(6) 2_745 . . . ?
K004 O00G N01H O01J 59.8(11) 2_745 . . . ?
K004 O00H N00Y O00A -168.8(7) 1_455 . . . ?
K004 O00H N00Y O00C 12.9(14) 1_455 . . . ?
K004 O00O N00S O00I 72(4) . . . . ?
K004 O00O N00S O00U -108(3) . . . . ?
K004 O026 C02M C024 141.9(9) . . . . ?
K004 O026 C02M C02I -94.8(12) . . . . ?
O007 N00K O00P Nd01 8.9(7) . . . . ?
O00B C01C C01K N00N 121.0(7) . . . . ?
O00B C01C C023 C01X -177.9(6) . . . . ?
O00B C01C C023 C02D -59.5(7) . . . . ?
O00D C00X C013 N00M 117.3(6) . . . . ?
O00D C00X C01Z C01M -56.5(8) . . . . ?
O00D C00X C01Z C02A -175.4(6) . . . . ?
O00I N00S O00U Nd01 1.6(6) . . . . ?
O00J N011 O012 Nd02 -1.6(7) . . . . ?
N00M C022 C02A C01Z -8.6(10) . . . . ?
O00O N00S O00U Nd01 -177.9(6) . . . . ?
O00Q N015 O01A K003 93(3) . . . 1_455 ?
O00Q N015 O01E Nd02 1.0(7) . . . . ?
O00V N017 O019 K004 101.5(12) . . . 1_456 ?
C00X C01Z C02A C022 65.1(9) . . . . ?
O010 N011 O012 Nd02 -176.2(6) . . . . ?
C013 N00M C022 C02A -54.1(9) . . . . ?
C013 N00M C02F C01M 62.5(9) . . . . ?
C013 C00X C01Z C01M 62.4(8) . . . . ?
C013 C00X C01Z C02A -56.5(8) . . . . ?
O014 N017 O019 K004 -80.5(13) . . . 1_456 ?
O01A N015 O01E Nd02 -179.0(7) . . . . ?
C01C C023 C02D C02J -55.6(9) . . . . ?
O01E N015 O01A K003 -87(3) . . . 1_455 ?
O01I N00K O00P Nd01 -173.6(7) . . . . ?
C01K N00N C020 C01X -57.2(9) . . . . ?
C01K N00N C02J C02D 63.3(10) . . . . ?
C01K C01C C023 C01X -58.9(9) . . . . ?
C01K C01C C023 C02D 59.5(8) . . . . ?
C01M C01Z C02A C022 -53.9(9) . . . . ?
C01N C01R C028 N01W -10.3(13) . . . . ?
C01N C025 C02C N01W -7.7(10) . . . . ?
N01O C024 C02M O026 137.8(9) . . . . ?
N01O C024 C02M C02I 11.7(13) . . . . ?
N01O C027 C029 C02I 4.6(17) . . . . ?
N01O C02K C02L C02I 5.1(18) . . . . ?
C01R C01N C025 O01U -57.8(11) . . . . ?
C01R C01N C025 C02C 65.0(10) . . . . ?
C01R C01N C02E C01Y -56.5(10) . . . . ?
C01T N00M C013 C00X -175.6(6) . . . . ?
C01T N00M C022 C02A -175.6(7) . . . . ?
C01T N00M C02F C01M -176.5(7) . . . . ?
O01U C025 C02C N01W 117.9(8) . . . . ?
C01V N00N C01K C01C -178.1(7) . . . . ?
C01V N00N C020 C01X -177.6(7) . . . . ?
C01V N00N C02J C02D -177.1(8) . . . . ?
N01W C01Y C02E C01N -7.9(11) . . . . ?
C01X C023 C02D C02J 61.6(9) . . . . ?
C01Y N01W C028 C01R -53.2(10) . . . . ?
C01Y N01W C02C C025 64.0(9) . . . . ?
C01Z C00X C013 N00M -5.9(8) . . . . ?
C01Z C01M C02F N00M -6.1(10) . . . . ?
C020 N00N C01K C01C 61.3(9) . . . . ?
C020 N00N C02J C02D -56.3(10) . . . . ?
C020 C01X C023 C01C 63.3(9) . . . . ?
C020 C01X C023 C02D -55.6(9) . . . . ?
C022 N00M C013 C00X 63.1(8) . . . . ?
C022 N00M C02F C01M -56.6(9) . . . . ?
C023 C01C C01K N00N -1.7(10) . . . . ?
C023 C01X C020 N00N -5.0(10) . . . . ?
C023 C02D C02J N00N -5.3(11) . . . . ?
C024 N01O C027 C029 56.4(12) . . . . ?
C024 N01O C02K C02L -61.6(14) . . . . ?
C025 C01N C01R C028 -53.2(12) . . . . ?
C025 C01N C02E C01Y 64.2(10) . . . . ?
C027 N01O C024 C02M -66.7(10) . . . . ?
C027 N01O C02K C02L 57.4(14) . . . . ?
C027 C029 C02I C02L 55.4(15) . . . . ?
C027 C029 C02I C02M -61.1(16) . . . . ?
C028 N01W C01Y C02E 62.2(10) . . . . ?
C028 N01W C02C C025 -53.2(10) . . . . ?
C029 C02I C02L C02K -61.9(16) . . . . ?
C029 C02I C02M C024 50.4(13) . . . . ?
C029 C02I C02M O026 -75.6(12) . . . . ?
C02C N01W C01Y C02E -53.6(9) . . . . ?
C02C N01W C028 C01R 64.2(10) . . . . ?
C02E C01N C01R C028 67.0(11) . . . . ?
C02E C01N C025 O01U -178.0(7) . . . . ?
C02E C01N C025 C02C -55.2(10) . . . . ?
C02F N00M C013 C00X -55.1(8) . . . . ?
C02F N00M C022 C02A 64.7(9) . . . . ?
C02F C01M C01Z C00X -55.6(9) . . . . ?
C02F C01M C01Z C02A 62.5(9) . . . . ?
C02G N01W C01Y C02E -176.5(10) . . . . ?
C02G N01W C028 C01R -173.5(9) . . . . ?
C02G N01W C02C C025 -174.7(9) . . . . ?
C02J N00N C01K C01C -58.3(9) . . . . ?
C02J N00N C020 C01X 61.5(9) . . . . ?
C02K N01O C024 C02M 52.2(11) . . . . ?
C02K N01O C027 C029 -63.0(13) . . . . ?
C02L C02I C02M C024 -66.6(12) . . . . ?
C02L C02I C02M O026 167.4(10) . . . . ?
C02M C02I C02L C02K 59.1(16) . . . . ?
C02N N01O C024 C02M 172.8(9) . . . . ?
C02N N01O C027 C029 177.8(11) . . . . ?
C02N N01O C02K C02L 176.8(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_428K
_database_code_depnum_ccdc_archive 'CCDC 2445291'
loop_
_audit_author_name
_audit_author_address
'Liping Wang'
;JiangXi University of Science and Technology
China
;
_audit_update_record             
;
2025-04-21 deposited with the CCDC.	2026-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 K N6 Nd O20'
_chemical_formula_weight         779.56

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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'

_cell_length_a                   10.6105(5)
_cell_length_b                   10.6105(5)
_cell_length_c                   16.2217(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1581.61(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12406
_cell_measurement_theta_min      2.1100
_cell_measurement_theta_max      31.2890
_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_F_000             754
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.859
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12056
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.216
_diffrn_reflns_theta_max         30.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.770
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             2610
_reflns_number_gt                1214
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_max     0.680
_reflns_Friedel_fraction_full    0.944

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0959P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 471 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2610
_refine_ls_number_parameters     173
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1615
_refine_ls_wR_factor_gt          0.1299
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.6667 0.3333 0.42654(16) 0.1327(5) Uani 1 3 d S T P . .
K2 K 0.6667 0.3333 0.7140(4) 0.184(2) Uani 1 3 d S T P . .
O1 O 0.819(2) 0.329(2) 0.5513(8) 0.124(8) Uani 0.41(3) 1 d D . P A 1
O2 O 0.6787(18) 0.1862(17) 0.5523(8) 0.137(6) Uani 0.59(3) 1 d D . P A 2
N3 N 0.466(3) -0.072(3) 0.8128(11) 0.220(7) Uani 1 1 d . U . . .
O4 O 0.528(2) 0.044(3) 0.7793(15) 0.297(11) Uani 1 1 d . U . . .
O8 O 0.392(2) -0.0781(19) 0.8753(13) 0.241(6) Uani 1 1 d . U . . .
O15 O 0.526(3) -0.091(3) 0.861(2) 0.311(11) Uani 1 1 d . U . . .
O6 O 0.756(12) 0.295(11) 0.883(5) 0.325(14) Uani 0.3333 1 d . U P A .
O3 O 0.859(2) 0.152(2) 0.5837(17) 0.294(12) Uani 1 1 d . . . . .
N2 N 0.801(2) 0.208(2) 0.5414(8) 0.174(5) Uani 1 1 d D . . . .
C1 C 0.714(5) 0.273(5) 1.073(2) 0.309(10) Uani 1 1 d . U . . .
C9 C 0.790(5) 0.233(5) 1.083(3) 0.347(13) Uani 1 1 d . U . . .
C3 C 0.693(7) 0.267(8) 0.968(2) 0.316(11) Uani 1 1 d . U . . .
O7 O 0.857(2) 0.263(2) 0.4763(14) 0.180(7) Uani 0.59(3) 1 d D U P A 2
O9 O 0.745(4) 0.149(3) 0.4772(18) 0.185(11) Uani 0.41(3) 1 d D U P A 1
C5 C 0.938(6) 0.098(6) 0.868(3) 0.316(13) Uani 1 1 d D U . . .
C6 C 1.018(16) 0.061(13) 0.712(6) 0.302(18) Uani 0.3333 1 d D U P . .
C18 C 0.929(10) 0.078(9) 0.779(4) 0.313(15) Uani 0.6667 1 d D U P . .
C2 C 1.0000 0.0000 0.884(5) 0.316(15) Uani 1 3 d S TU P . .
O5 O 0.851(8) 0.128(10) 0.820(5) 0.316(15) Uani 0.3333 1 d 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
Nd1 O15 2.59(2) 4_654 ?
Nd1 O15 2.59(2) 6_664 ?
Nd1 O15 2.59(2) 2_554 ?
Nd1 O8 2.592(16) 4_654 ?
Nd1 O8 2.592(16) 6_664 ?
Nd1 O8 2.592(16) 2_554 ?
Nd1 O1 2.604(16) 3_655 ?
Nd1 O1 2.604(16) . ?
Nd1 O1 2.604(16) 5_665 ?
Nd1 O7 2.60(2) . ?
Nd1 O7 2.60(2) 5_665 ?
Nd1 O7 2.60(2) 3_655 ?
Nd1 O2 2.611(13) 3_655 ?
Nd1 O2 2.611(13) 5_665 ?
Nd1 O2 2.611(13) . ?
Nd1 O9 2.61(3) . ?
Nd1 O9 2.61(3) 3_655 ?
Nd1 O9 2.61(3) 5_665 ?
K2 O4 2.860(19) 3_655 ?
K2 O4 2.860(19) . ?
K2 O4 2.860(19) 5_665 ?
K2 O6 2.99(8) 3_655 ?
K2 O6 2.99(8) 5_665 ?
K2 O6 2.99(8) . ?
K2 O2 3.087(15) . ?
K2 O2 3.087(16) 3_655 ?
K2 O2 3.087(15) 5_665 ?
K2 O1 3.106(18) 3_655 ?
K2 O1 3.106(18) 5_665 ?
K2 O1 3.106(18) . ?
O1 N2 1.209(18) . ?
O2 N2 1.209(17) . ?
N3 O15 1.09(3) . ?
N3 O4 1.20(3) . ?
N3 O8 1.26(3) . ?
O8 O15 1.52(3) . ?
O8 Nd1 2.592(16) 2_545 ?
O15 Nd1 2.59(2) 2_545 ?
O6 C3 1.50(8) . ?
O3 N2 1.26(2) . ?
N2 O7 1.207(19) . ?
N2 O9 1.21(2) . ?
C1 C9 1.10(5) . ?
C1 C1 1.71(5) 3_655 ?
C1 C1 1.71(5) 5_665 ?
C1 C3 1.72(5) . ?
C3 C3 1.51(7) 3_655 ?
C3 C3 1.51(7) 5_665 ?
C5 O5 1.365(14) . ?
C5 C18 1.46(6) . ?
C5 C2 1.50(5) . ?
C6 C6 1.01(18) 5_765 ?
C6 C6 1.01(18) 3_645 ?
C6 C18 1.50(3) . ?
C6 C18 1.72(17) 5_765 ?
C18 O5 1.360(14) . ?
C18 C6 1.72(17) 3_645 ?
C2 C5 1.50(5) 3_645 ?
C2 C5 1.50(5) 5_765 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O15 Nd1 O15 104.1(9) 4_654 6_664 ?
O15 Nd1 O15 104.1(9) 4_654 2_554 ?
O15 Nd1 O15 104.1(9) 6_664 2_554 ?
O15 Nd1 O8 34.1(8) 4_654 4_654 ?
O15 Nd1 O8 76.9(8) 6_664 4_654 ?
O15 Nd1 O8 131.0(9) 2_554 4_654 ?
O15 Nd1 O8 131.0(9) 4_654 6_664 ?
O15 Nd1 O8 34.1(8) 6_664 6_664 ?
O15 Nd1 O8 76.9(8) 2_554 6_664 ?
O8 Nd1 O8 110.2(5) 4_654 6_664 ?
O15 Nd1 O8 76.9(8) 4_654 2_554 ?
O15 Nd1 O8 131.0(9) 6_664 2_554 ?
O15 Nd1 O8 34.1(8) 2_554 2_554 ?
O8 Nd1 O8 110.2(5) 4_654 2_554 ?
O8 Nd1 O8 110.2(5) 6_664 2_554 ?
O15 Nd1 O1 135.1(8) 4_654 3_655 ?
O15 Nd1 O1 119.7(10) 6_664 3_655 ?
O15 Nd1 O1 76.3(9) 2_554 3_655 ?
O8 Nd1 O1 146.5(6) 4_654 3_655 ?
O8 Nd1 O1 93.4(6) 6_664 3_655 ?
O8 Nd1 O1 81.7(7) 2_554 3_655 ?
O15 Nd1 O1 119.7(10) 4_654 . ?
O15 Nd1 O1 76.3(9) 6_664 . ?
O15 Nd1 O1 135.1(8) 2_554 . ?
O8 Nd1 O1 93.4(6) 4_654 . ?
O8 Nd1 O1 81.7(7) 6_664 . ?
O8 Nd1 O1 146.5(6) 2_554 . ?
O1 Nd1 O1 66.0(7) 3_655 . ?
O15 Nd1 O1 76.3(9) 4_654 5_665 ?
O15 Nd1 O1 135.1(8) 6_664 5_665 ?
O15 Nd1 O1 119.7(10) 2_554 5_665 ?
O8 Nd1 O1 81.7(7) 4_654 5_665 ?
O8 Nd1 O1 146.5(6) 6_664 5_665 ?
O8 Nd1 O1 93.4(6) 2_554 5_665 ?
O1 Nd1 O1 66.0(7) 3_655 5_665 ?
O1 Nd1 O1 66.0(7) . 5_665 ?
O15 Nd1 O7 100.6(8) 4_654 . ?
O15 Nd1 O7 49.6(7) 6_664 . ?
O15 Nd1 O7 148.0(8) 2_554 . ?
O8 Nd1 O7 67.4(7) 4_654 . ?
O8 Nd1 O7 71.5(7) 6_664 . ?
O8 Nd1 O7 177.6(7) 2_554 . ?
O15 Nd1 O7 49.6(7) 4_654 5_665 ?
O15 Nd1 O7 148.0(8) 6_664 5_665 ?
O15 Nd1 O7 100.6(8) 2_554 5_665 ?
O8 Nd1 O7 71.5(7) 4_654 5_665 ?
O8 Nd1 O7 177.6(7) 6_664 5_665 ?
O8 Nd1 O7 67.4(7) 2_554 5_665 ?
O7 Nd1 O7 110.8(5) . 5_665 ?
O15 Nd1 O7 148.0(8) 4_654 3_655 ?
O15 Nd1 O7 100.6(8) 6_664 3_655 ?
O15 Nd1 O7 49.6(7) 2_554 3_655 ?
O8 Nd1 O7 177.6(7) 4_654 3_655 ?
O8 Nd1 O7 67.4(7) 6_664 3_655 ?
O8 Nd1 O7 71.5(7) 2_554 3_655 ?
O7 Nd1 O7 110.8(5) . 3_655 ?
O7 Nd1 O7 110.9(5) 5_665 3_655 ?
O15 Nd1 O2 152.5(8) 4_654 3_655 ?
O15 Nd1 O2 88.9(9) 6_664 3_655 ?
O15 Nd1 O2 95.9(7) 2_554 3_655 ?
O8 Nd1 O2 132.9(6) 4_654 3_655 ?
O8 Nd1 O2 71.6(6) 6_664 3_655 ?
O8 Nd1 O2 112.8(6) 2_554 3_655 ?
O7 Nd1 O2 69.2(6) . 3_655 ?
O7 Nd1 O2 108.6(6) 5_665 3_655 ?
O7 Nd1 O2 46.3(5) 3_655 3_655 ?
O15 Nd1 O2 95.9(7) 4_654 5_665 ?
O15 Nd1 O2 152.5(9) 6_664 5_665 ?
O15 Nd1 O2 88.9(9) 2_554 5_665 ?
O8 Nd1 O2 112.8(6) 4_654 5_665 ?
O8 Nd1 O2 132.9(6) 6_664 5_665 ?
O8 Nd1 O2 71.6(6) 2_554 5_665 ?
O7 Nd1 O2 108.6(6) . 5_665 ?
O7 Nd1 O2 46.3(5) 5_665 5_665 ?
O7 Nd1 O2 69.2(6) 3_655 5_665 ?
O2 Nd1 O2 65.4(6) 3_655 5_665 ?
O15 Nd1 O2 88.9(9) 4_654 . ?
O15 Nd1 O2 95.9(7) 6_664 . ?
O15 Nd1 O2 152.5(8) 2_554 . ?
O8 Nd1 O2 71.6(6) 4_654 . ?
O8 Nd1 O2 112.8(6) 6_664 . ?
O8 Nd1 O2 132.9(6) 2_554 . ?
O7 Nd1 O2 46.3(5) . . ?
O7 Nd1 O2 69.2(6) 5_665 . ?
O7 Nd1 O2 108.6(6) 3_655 . ?
O2 Nd1 O2 65.4(6) 3_655 . ?
O2 Nd1 O2 65.4(6) 5_665 . ?
O15 Nd1 O9 77.1(9) 4_654 . ?
O15 Nd1 O9 67.9(9) 6_664 . ?
O15 Nd1 O9 171.8(11) 2_554 . ?
O8 Nd1 O9 47.1(7) 4_654 . ?
O8 Nd1 O9 96.1(8) 6_664 . ?
O8 Nd1 O9 151.3(8) 2_554 . ?
O1 Nd1 O9 108.8(7) 3_655 . ?
O1 Nd1 O9 46.4(6) . . ?
O1 Nd1 O9 68.5(9) 5_665 . ?
O15 Nd1 O9 171.8(11) 4_654 3_655 ?
O15 Nd1 O9 77.1(9) 6_664 3_655 ?
O15 Nd1 O9 67.9(9) 2_554 3_655 ?
O8 Nd1 O9 151.3(8) 4_654 3_655 ?
O8 Nd1 O9 47.1(7) 6_664 3_655 ?
O8 Nd1 O9 96.1(8) 2_554 3_655 ?
O1 Nd1 O9 46.4(6) 3_655 3_655 ?
O1 Nd1 O9 68.5(9) . 3_655 ?
O1 Nd1 O9 108.8(7) 5_665 3_655 ?
O9 Nd1 O9 110.6(6) . 3_655 ?
O15 Nd1 O9 67.9(9) 4_654 5_665 ?
O15 Nd1 O9 171.8(11) 6_664 5_665 ?
O15 Nd1 O9 77.1(9) 2_554 5_665 ?
O8 Nd1 O9 96.1(8) 4_654 5_665 ?
O8 Nd1 O9 151.3(8) 6_664 5_665 ?
O8 Nd1 O9 47.1(7) 2_554 5_665 ?
O1 Nd1 O9 68.5(9) 3_655 5_665 ?
O1 Nd1 O9 108.8(7) . 5_665 ?
O1 Nd1 O9 46.4(6) 5_665 5_665 ?
O9 Nd1 O9 110.6(6) . 5_665 ?
O9 Nd1 O9 110.6(6) 3_655 5_665 ?
O4 K2 O4 107.1(6) 3_655 . ?
O4 K2 O4 107.1(6) 3_655 5_665 ?
O4 K2 O4 107.1(6) . 5_665 ?
O4 K2 O6 63(2) 3_655 3_655 ?
O4 K2 O6 91.5(16) . 3_655 ?
O4 K2 O6 54(2) 5_665 3_655 ?
O4 K2 O6 91.5(16) 3_655 5_665 ?
O4 K2 O6 54(2) . 5_665 ?
O4 K2 O6 63(2) 5_665 5_665 ?
O6 K2 O6 41(3) 3_655 5_665 ?
O4 K2 O6 54(2) 3_655 . ?
O4 K2 O6 63(2) . . ?
O4 K2 O6 91.5(16) 5_665 . ?
O6 K2 O6 41(3) 3_655 . ?
O6 K2 O6 41(3) 5_665 . ?
O4 K2 O2 107.1(6) 3_655 . ?
O4 K2 O2 84.3(6) . . ?
O4 K2 O2 138.5(7) 5_665 . ?
O6 K2 O2 167(2) 3_655 . ?
O6 K2 O2 138(2) 5_665 . ?
O6 K2 O2 127.8(14) . . ?
O4 K2 O2 84.3(6) 3_655 3_655 ?
O4 K2 O2 138.5(7) . 3_655 ?
O4 K2 O2 107.1(6) 5_665 3_655 ?
O6 K2 O2 127.8(15) 3_655 3_655 ?
O6 K2 O2 167(2) 5_665 3_655 ?
O6 K2 O2 138(2) . 3_655 ?
O2 K2 O2 54.4(5) . 3_655 ?
O4 K2 O2 138.5(7) 3_655 5_665 ?
O4 K2 O2 107.1(6) . 5_665 ?
O4 K2 O2 84.3(6) 5_665 5_665 ?
O6 K2 O2 138(2) 3_655 5_665 ?
O6 K2 O2 127.8(14) 5_665 5_665 ?
O6 K2 O2 167(2) . 5_665 ?
O2 K2 O2 54.4(5) . 5_665 ?
O2 K2 O2 54.4(5) 3_655 5_665 ?
O4 K2 O1 106.9(7) 3_655 3_655 ?
O4 K2 O1 138.6(7) . 3_655 ?
O4 K2 O1 84.4(7) 5_665 3_655 ?
O6 K2 O1 125.0(18) 3_655 3_655 ?
O6 K2 O1 146.1(18) 5_665 3_655 ?
O6 K2 O1 158(2) . 3_655 ?
O4 K2 O1 138.6(7) 3_655 5_665 ?
O4 K2 O1 84.4(7) . 5_665 ?
O4 K2 O1 106.9(7) 5_665 5_665 ?
O6 K2 O1 158(2) 3_655 5_665 ?
O6 K2 O1 125.0(18) 5_665 5_665 ?
O6 K2 O1 146.1(18) . 5_665 ?
O1 K2 O1 54.3(6) 3_655 5_665 ?
O4 K2 O1 84.4(7) 3_655 . ?
O4 K2 O1 106.9(7) . . ?
O4 K2 O1 138.6(7) 5_665 . ?
O6 K2 O1 146.1(18) 3_655 . ?
O6 K2 O1 158(2) 5_665 . ?
O6 K2 O1 125.0(18) . . ?
O1 K2 O1 54.3(6) 3_655 . ?
O1 K2 O1 54.3(6) 5_665 . ?
N2 O1 Nd1 98.3(11) . . ?
N2 O1 K2 108.7(13) . . ?
Nd1 O1 K2 109.2(7) . . ?
N2 O2 Nd1 97.9(10) . . ?
N2 O2 K2 109.7(12) . . ?
Nd1 O2 K2 109.6(6) . . ?
O15 N3 O4 116(3) . . ?
O15 N3 O8 80.0(19) . . ?
O4 N3 O8 116(3) . . ?
N3 O4 K2 173(2) . . ?
N3 O8 O15 45.1(12) . . ?
N3 O8 Nd1 97.7(15) . 2_545 ?
O15 O8 Nd1 72.7(11) . 2_545 ?
N3 O15 O8 54.9(19) . . ?
N3 O15 Nd1 103(2) . 2_545 ?
O8 O15 Nd1 73.2(11) . 2_545 ?
C3 O6 K2 137(5) . . ?
O9 N2 O1 116(2) . . ?
O7 N2 O2 116.3(17) . . ?
O7 N2 O3 118(2) . . ?
O9 N2 O3 117(3) . . ?
O1 N2 O3 125(2) . . ?
O2 N2 O3 124.3(18) . . ?
C9 C1 C1 135(7) . 3_655 ?
C9 C1 C1 162(7) . 5_665 ?
C1 C1 C1 60.00(2) 3_655 5_665 ?
C9 C1 C3 104(4) . . ?
C1 C1 C3 89(2) 3_655 . ?
C1 C1 C3 83.7(18) 5_665 . ?
O6 C3 C3 86(6) . 3_655 ?
O6 C3 C3 107(4) . 5_665 ?
C3 C3 C3 59.998(19) 3_655 5_665 ?
O6 C3 C1 151(6) . . ?
C3 C3 C1 90(3) 3_655 . ?
C3 C3 C1 95.8(15) 5_665 . ?
N2 O7 Nd1 98.3(14) . . ?
N2 O9 Nd1 97.8(18) . . ?
O5 C5 C18 57.5(17) . . ?
O5 C5 C2 147(6) . . ?
C18 C5 C2 95(6) . . ?
C6 C6 C6 60.00(4) 5_765 3_645 ?
C6 C6 C18 123(8) 5_765 . ?
C6 C6 C18 84(10) 3_645 . ?
C6 C6 C18 60(8) 5_765 5_765 ?
C6 C6 C18 106(8) 3_645 5_765 ?
C18 C6 C18 94(7) . 5_765 ?
O5 C18 C5 57.8(18) . . ?
O5 C18 C6 160(9) . . ?
C5 C18 C6 137(8) . . ?
O5 C18 C6 151(9) . 3_645 ?
C5 C18 C6 135(7) . 3_645 ?
C6 C18 C6 36(8) . 3_645 ?
C5 C2 C5 117(2) 3_645 5_765 ?
C5 C2 C5 117(2) 3_645 . ?
C5 C2 C5 117(2) 5_765 . ?
C18 O5 C5 65(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 N3 O8 O15 -114(4) . . . . ?
O15 N3 O8 Nd1 -56(2) . . . 2_545 ?
O4 N3 O8 Nd1 -170(2) . . . 2_545 ?
O4 N3 O15 O8 114(4) . . . . ?
O4 N3 O15 Nd1 172(2) . . . 2_545 ?
O8 N3 O15 Nd1 58(2) . . . 2_545 ?
Nd1 O8 O15 N3 121(3) 2_545 . . . ?
N3 O8 O15 Nd1 -121(3) . . . 2_545 ?
Nd1 O1 N2 O9 11(3) . . . . ?
K2 O1 N2 O9 124(2) . . . . ?
Nd1 O1 N2 O3 176(2) . . . . ?
K2 O1 N2 O3 -71(3) . . . . ?
Nd1 O2 N2 O7 -11(2) . . . . ?
K2 O2 N2 O7 -125.2(19) . . . . ?
Nd1 O2 N2 O3 -175(2) . . . . ?
K2 O2 N2 O3 71(3) . . . . ?
K2 O6 C3 C3 -76(10) . . . 3_655 ?
K2 O6 C3 C3 -19(12) . . . 5_665 ?
K2 O6 C3 C1 -158(6) . . . . ?
C9 C1 C3 O6 -45(14) . . . . ?
C1 C1 C3 O6 92(12) 3_655 . . . ?
C1 C1 C3 O6 152(12) 5_665 . . . ?
C9 C1 C3 C3 -126(6) . . . 3_655 ?
C1 C1 C3 C3 10(5) 3_655 . . 3_655 ?
C1 C1 C3 C3 70(5) 5_665 . . 3_655 ?
C9 C1 C3 C3 174(6) . . . 5_665 ?
C1 C1 C3 C3 -50(6) 3_655 . . 5_665 ?
C1 C1 C3 C3 10(6) 5_665 . . 5_665 ?
O2 N2 O7 Nd1 11(2) . . . . ?
O3 N2 O7 Nd1 176.3(18) . . . . ?
O1 N2 O9 Nd1 -10(3) . . . . ?
O3 N2 O9 Nd1 -177.1(17) . . . . ?
C2 C5 C18 O5 161(7) . . . . ?
O5 C5 C18 C6 162(14) . . . . ?
C2 C5 C18 C6 -38(12) . . . . ?
O5 C5 C18 C6 -146(13) . . . 3_645 ?
C2 C5 C18 C6 14(11) . . . 3_645 ?
C6 C6 C18 O5 -172(24) 5_765 . . . ?
C6 C6 C18 O5 -124(25) 3_645 . . . ?
C18 C6 C18 O5 131(27) 5_765 . . . ?
C6 C6 C18 C5 58(22) 5_765 . . . ?
C6 C6 C18 C5 106(15) 3_645 . . . ?
C18 C6 C18 C5 1(13) 5_765 . . . ?
C6 C6 C18 C6 -48(8) 5_765 . . 3_645 ?
C18 C6 C18 C6 -105(8) 5_765 . . 3_645 ?
O5 C5 C2 C5 -37(15) . . . 3_645 ?
C18 C5 C2 C5 -68(8) . . . 3_645 ?
O5 C5 C2 C5 110(10) . . . 5_765 ?
C18 C5 C2 C5 79(7) . . . 5_765 ?
C6 C18 O5 C5 -142(27) . . . . ?
C6 C18 O5 C5 126(14) 3_645 . . . ?
C2 C5 O5 C18 -38(13) . . . . ?

_refine_diff_density_max         0.391
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.100


# start Validation Reply Form
_vrf_PLAT241_1_428K              
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O15 Check 
RESPONSE: The problem is caused by high temperature disorder, but it is
The correctness of the structure is not affected.
;
_vrf_PLAT242_1_428K              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N3 Check 
RESPONSE:The problem is caused by high temperature disorder, but it is
The correctness of the structure is not affected.
;
_vrf_PLAT260_1_428K              
;
PROBLEM: Large Average Ueq of Residue Including        O6      0.325 Check 
RESPONSE: The problem is caused by high temperature disorder, but it is
The correctness of the structure is not affected.
;
_vrf_PLAT342_1_428K              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.09111 Ang.  
RESPONSE: This is an ineluctable consequence of low data:parameter ratio.
;
# 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_390k
_database_code_depnum_ccdc_archive 'CCDC 2445290'
loop_
_audit_author_name
_audit_author_address
'Liping Wang'
;JiangXi University of Science and Technology
China
;
_audit_update_record             
;
2025-04-21 deposited with the CCDC.	2026-03-30 downloaded from the CCDC.
;
_audit_creation_date             2025-04-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H28 K N8 Nd O20'
_chemical_formula_sum            'C14 H26 K N8 Nd O20'
_chemical_formula_weight         809.77
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Nd K'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.9785(6)
_cell_length_b                   16.0494(6)
_cell_length_c                   10.7872(7)
_cell_angle_alpha                90
_cell_angle_beta                 116.318(7)
_cell_angle_gamma                90
_cell_volume                     1548.49(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12406
_cell_measurement_temperature    389.98(11)
_cell_measurement_theta_max      31.2890
_cell_measurement_theta_min      2.1100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.903
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81236
_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             810
_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  0.0472
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            35254
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.025
_diffrn_reflns_theta_min         2.106
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      389.98(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  41.00   0.50    0.60    --    4.52  84.00  79.00  124
  2  ω    -69.00  17.00   0.50    0.60    --    4.52 -37.00  90.00  172
  3  ω    -18.00  37.00   0.50    0.60    --    4.52 -99.00  30.00  110
  4  ω    -18.00  37.00   0.50    0.60    --    4.52 -99.00 -90.00  110
  5  ω    -38.00  31.00   0.50    0.60    --    4.52 -84.00 -40.00  138
  6  ω     -8.00  80.00   0.50    0.60    --    4.52  19.00  90.00  176
  7  ω    -31.00  41.00   0.50    0.60    --   -5.61  84.00  79.00  144
  8  ω    -10.00  19.00   0.50    0.60    --   -5.61 -99.00-180.00   58
  9  ω    -18.00  23.00   0.50    0.60    --   -5.61 -99.00  90.00   82
 10  ω    -17.00  24.00   0.50    0.60    --   -5.61 -99.00 120.00   82
 11  ω     -9.00  27.00   0.50    0.60    --   -5.61 -99.00 150.00   72
;
_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      -0.0389326000
_diffrn_orient_matrix_UB_12      0.0367391000
_diffrn_orient_matrix_UB_13      0.0010527000
_diffrn_orient_matrix_UB_21      -0.0014019000
_diffrn_orient_matrix_UB_22      0.0127573000
_diffrn_orient_matrix_UB_23      -0.0635358000
_diffrn_orient_matrix_UB_31      -0.0690816000
_diffrn_orient_matrix_UB_32      -0.0209881000
_diffrn_orient_matrix_UB_33      -0.0366656000
# end Validation Reply Form
_diffrn_oxdiff_digest_hkl        
;
012575d24a255814ee1ebbe2e6363abe268abf
;
_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         0.861
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.783
_reflns_number_gt                5110
_reflns_number_total             8099
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.481
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         8099
_refine_ls_number_restraints     345
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0742
_refine_ls_restrained_S_all      0.977
_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)+(0.1626P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2234
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.93
 0.07
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
3. Restrained distances
 O23-C13
 1.36 with sigma of 0.01
 C3-C9 = C7-C3 = C5-C11 = C11-C9 = C13-C9 = C2-C13 = N7-C2 = N7-C7
 1.5 with sigma of 0.01
 N7-C5
 1.5 with sigma of 0.01
 N2-C14 = C12-C10 = C4-C10 = C6-C4 = C6-C1 = C8-C4 = C8-C14 = N2-C1 = N2-C12
 1.5 with sigma of 0.01
 C13-C3
 2.5 with sigma of 0.02
4. Rigid bond restraints
 O23, K1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
Nd1 \\sim N1 \\sim O1 \\sim O4 \\sim N4 \\sim O6 \\sim O8 \\sim O10 \\sim O12
\\sim O14 \\sim O3 \\sim O7 \\sim O15 \\sim N5 \\sim O2 \\sim O17 \\sim O9
\\sim O19 \\sim O5 \\sim N6: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C1 \\sim C4 \\sim N2 \\sim O13 \\sim C6 \\sim C8 \\sim C10 \\sim C12 \\sim C14
\\sim K1 \\sim O23 \\sim C13 \\sim C9 \\sim C3 \\sim C7 \\sim C11 \\sim C2
\\sim N7 \\sim C5: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
N8 \\sim O16 \\sim O22 \\sim O24: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O20 \\sim N3 \\sim O21 \\sim O11: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(O21) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O13) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O23) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O23) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(K1) \\sim Ueq, Uanis(O16)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6. Others
 Sof(O17)=Sof(O9)=Sof(O19)=Sof(O5)=1-FVAR(1)
 Sof(O4)=Sof(O6)=Sof(O8)=Sof(O15)=FVAR(1)
7.a Riding coordinates:
 O13(H13), O23(H23)
7.b Ternary CH refined with riding coordinates:
 C4(H4), N2(H2), C6(H6), N7(H7), C9(H9), C13(H13a)
7.c Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C8(H8a,H8b), C10(H10a,H10b), C12(H12a,H12b), C14(H14a,H14b),
 C7(H7a,H7b), C2(H2a,H2b), C5(H5a,H5b), C11(H11a,H11b), C3(H3a,H3b)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.34172(6) 0.49983(12) 0.17645(6) 0.0768(3) Uani 1 1 d . . . . .
K1 K -0.3366(5) 0.2860(3) -0.1940(4) 0.1055(12) Uani 1 1 d . . . . .
N1 N 0.217(2) 0.6177(11) -0.0690(19) 0.114(4) Uani 1 1 d . U . . .
O1 O 0.340(2) 0.6268(11) 0.0246(18) 0.139(4) Uani 1 1 d . U . . .
O4 O 0.330(2) 0.3720(11) 0.3136(18) 0.098(4) Uani 0.617(13) 1 d . U P A 1
N4 N 0.616(2) 0.6090(12) 0.3005(18) 0.106(3) Uani 1 1 d . U . . .
O6 O 0.609(2) 0.5477(11) 0.234(2) 0.098(4) Uani 0.617(13) 1 d . U P A 1
O8 O 0.514(3) 0.6250(17) 0.329(3) 0.115(5) Uani 0.617(13) 1 d . U P A 1
N6 N 0.0629(17) 0.3914(10) 0.0455(17) 0.099(3) Uani 1 1 d . U . . .
C1 C -0.303(3) 0.5456(11) -0.080(2) 0.126(5) Uani 1 1 d D U . . .
H1A H -0.352549 0.530032 -0.023732 0.151 Uiso 1 1 calc R U . . .
H1B H -0.209589 0.515274 -0.047037 0.151 Uiso 1 1 calc R U . . .
N8 N -0.204(3) 0.1051(14) -0.321(2) 0.129(4) Uani 1 1 d . U . . .
O10 O 0.730(2) 0.6451(14) 0.356(3) 0.168(7) Uani 1 1 d . U . . .
C4 C -0.434(3) 0.6019(14) -0.314(3) 0.142(6) Uani 1 1 d D U . . .
H4 H -0.498140 0.587801 -0.411293 0.170 Uiso 1 1 calc R U . . .
O12 O 0.1455(19) 0.5531(10) -0.0637(19) 0.138(5) Uani 1 1 d . U . . .
O14 O 0.1734(17) 0.3757(9) 0.0273(16) 0.107(3) Uani 1 1 d . U . . .
N2 N -0.2734(18) 0.6372(9) -0.0686(18) 0.117(4) Uani 1 1 d D U . . .
H2 H -0.208829 0.651767 0.027973 0.141 Uiso 1 1 calc R U . . .
O16 O -0.189(2) 0.1273(9) -0.2008(19) 0.126(4) Uani 1 1 d . U . . .
O18 O -0.0481(18) 0.3483(11) 0.0011(18) 0.134(5) Uani 1 1 d . . . . .
O20 O -0.460(2) 0.3541(12) -0.022(2) 0.142(5) Uani 1 1 d . U . . .
O22 O -0.266(2) 0.0390(12) -0.3679(19) 0.139(4) Uani 1 1 d . U . . .
O24 O -0.154(3) 0.1454(19) -0.385(3) 0.189(8) Uani 1 1 d . U . . .
O3 O 0.509(2) 0.3325(12) 0.5235(16) 0.147(5) Uani 1 1 d . U . . .
O13 O -0.325(2) 0.4612(14) -0.262(2) 0.153(5) Uani 1 1 d . U . . .
H13 H -0.354119 0.415250 -0.251303 0.230 Uiso 1 1 d R U . . .
O7 O 0.1546(18) 0.6576(15) -0.1772(17) 0.157(8) Uani 1 1 d . U . . .
C6 C -0.401(3) 0.5239(12) -0.2294(19) 0.129(5) Uani 1 1 d D U . . .
H6 H -0.495818 0.501062 -0.237203 0.155 Uiso 1 1 calc R U . . .
O15 O 0.526(2) 0.4425(11) 0.4219(19) 0.102(4) Uani 0.617(13) 1 d . U P A 1
N5 N 0.460(2) 0.3825(9) 0.4218(16) 0.107(3) Uani 1 1 d . U . . .
O2 O 0.0699(17) 0.4553(11) 0.1204(16) 0.126(4) Uani 1 1 d . U . . .
C8 C -0.521(3) 0.6535(18) -0.260(2) 0.157(7) Uani 1 1 d D U . . .
H8A H -0.601129 0.620468 -0.257106 0.188 Uiso 1 1 calc R U . . .
H8B H -0.565624 0.700810 -0.320729 0.188 Uiso 1 1 calc R U . . .
C10 C -0.289(3) 0.636(2) -0.304(2) 0.142(6) Uani 1 1 d D U . . .
H10A H -0.237790 0.595057 -0.332361 0.170 Uiso 1 1 calc R U . . .
H10B H -0.308130 0.685026 -0.362866 0.170 Uiso 1 1 calc R U . . .
C12 C -0.197(3) 0.6598(17) -0.156(2) 0.133(5) Uani 1 1 d D U . . .
H12A H -0.178294 0.719313 -0.149982 0.160 Uiso 1 1 calc R U . . .
H12B H -0.101462 0.631445 -0.121552 0.160 Uiso 1 1 calc R U . . .
C14 C -0.417(2) 0.6832(15) -0.118(2) 0.144(6) Uani 1 1 d D U . . .
H14A H -0.399816 0.742520 -0.119492 0.172 Uiso 1 1 calc R U . . .
H14B H -0.461787 0.673453 -0.055204 0.172 Uiso 1 1 calc R U . . .
O17 O 0.526(4) 0.627(2) 0.197(4) 0.106(5) Uani 0.383(13) 1 d . U P A 2
O9 O 0.599(4) 0.543(2) 0.359(4) 0.109(5) Uani 0.383(13) 1 d . U P A 2
O19 O 0.390(4) 0.4449(19) 0.421(3) 0.105(5) Uani 0.383(13) 1 d . U P A 2
O5 O 0.484(4) 0.372(2) 0.309(3) 0.089(5) Uani 0.383(13) 1 d . U P A 2
N3 N -0.510(2) 0.3936(13) 0.033(2) 0.126(4) Uani 1 1 d . U . . .
O21 O -0.514(3) 0.3789(14) 0.137(3) 0.164(6) Uani 1 1 d . U . . .
O11 O -0.587(2) 0.4594(13) -0.021(2) 0.146(5) Uani 1 1 d . U . . .
N7 N -0.043(4) 0.3633(19) -0.579(3) 0.186(7) Uani 1 1 d D U . . .
H7 H -0.102590 0.340491 -0.671867 0.224 Uiso 1 1 calc R U . . .
C7 C -0.069(5) 0.455(2) -0.588(4) 0.196(8) Uani 1 1 d D U . . .
H7A H -0.026195 0.482850 -0.642288 0.235 Uiso 1 1 calc R U . . .
H7B H -0.174649 0.468920 -0.625395 0.235 Uiso 1 1 calc R U . . .
C2 C -0.111(5) 0.331(3) -0.488(4) 0.206(9) Uani 1 1 d D U . . .
H2A H -0.209983 0.355027 -0.522175 0.247 Uiso 1 1 calc R U . . .
H2B H -0.122764 0.271613 -0.501811 0.247 Uiso 1 1 calc R U . . .
C9 C 0.081(4) 0.409(3) -0.331(4) 0.222(9) Uani 1 1 d D U . . .
H9 H 0.140188 0.431927 -0.238379 0.267 Uiso 1 1 calc R U . . .
O23 O -0.153(4) 0.369(3) -0.315(4) 0.248(11) Uani 1 1 d D U . . .
H23 H -0.217501 0.332830 -0.336851 0.373 Uiso 1 1 d R U . . .
C5 C 0.115(4) 0.337(3) -0.536(4) 0.214(9) Uani 1 1 d D U . . .
H5A H 0.157032 0.360753 -0.593550 0.257 Uiso 1 1 calc R U . . .
H5B H 0.126077 0.276649 -0.532635 0.257 Uiso 1 1 calc R U . . .
C11 C 0.176(6) 0.376(3) -0.395(5) 0.225(10) Uani 1 1 d D U . . .
H11A H 0.241801 0.334464 -0.330567 0.269 Uiso 1 1 calc R U . . .
H11B H 0.239973 0.421306 -0.395010 0.269 Uiso 1 1 calc R U . . .
C3 C 0.013(5) 0.476(2) -0.438(4) 0.216(9) Uani 1 1 d D U . . .
H3A H -0.054800 0.506765 -0.413717 0.259 Uiso 1 1 calc R U . . .
H3B H 0.093489 0.513300 -0.427760 0.259 Uiso 1 1 calc R U . . .
C13 C -0.033(4) 0.346(2) -0.335(4) 0.235(9) Uani 1 1 d D U . . .
H13A H 0.014407 0.295708 -0.283229 0.282 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 O1 2.609(16) . ?
Nd1 O4 2.562(16) . ?
Nd1 O6 2.571(18) . ?
Nd1 O12 2.603(16) . ?
Nd1 O16 2.633(15) 2 ?
Nd1 O22 2.571(18) 2 ?
Nd1 O2 2.604(15) . ?
Nd1 O9 2.54(3) . ?
Nd1 O19 2.61(3) . ?
Nd1 O5 2.54(3) . ?
Nd1 O21 2.56(2) 1_655 ?
Nd1 O11 2.604(18) 1_655 ?
K1 O1 3.15(2) 2_545 ?
K1 O8 3.11(3) 2_545 ?
K1 O16 2.960(17) . ?
K1 O18 2.889(14) . ?
K1 O20 2.861(16) . ?
K1 O3 2.838(15) 1_454 ?
K1 O13 2.92(2) . ?
K1 H13 2.1498 . ?
K1 O17 3.16(4) 2_545 ?
K1 O23 2.99(4) . ?
K1 H23 2.4449 . ?
N1 O1 1.20(2) . ?
N1 O12 1.27(2) . ?
N1 O7 1.23(2) . ?
O4 N5 1.31(2) . ?
N4 O6 1.20(2) . ?
N4 O8 1.21(3) . ?
N4 O10 1.18(2) . ?
N4 O17 1.12(4) . ?
N4 O9 1.28(4) . ?
N6 O14 1.23(2) . ?
N6 O18 1.21(2) . ?
N6 O2 1.29(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 N2 1.494(13) . ?
C1 C6 1.509(13) . ?
N8 O16 1.28(3) . ?
N8 O22 1.22(3) . ?
N8 O24 1.20(3) . ?
C4 H4 0.9800 . ?
C4 C6 1.499(13) . ?
C4 C8 1.499(14) . ?
C4 C10 1.500(13) . ?
N2 H2 0.9800 . ?
N2 C12 1.498(13) . ?
N2 C14 1.488(13) . ?
O20 N3 1.13(2) . ?
O3 N5 1.27(2) . ?
O13 H13 0.8203 . ?
O13 C6 1.40(3) . ?
C6 H6 0.9800 . ?
O15 N5 1.17(2) . ?
N5 O19 1.22(4) . ?
N5 O5 1.36(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C14 1.502(13) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C12 1.491(13) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
N3 O21 1.16(3) . ?
N3 O11 1.28(3) . ?
N7 H7 0.9800 . ?
N7 C7 1.497(14) . ?
N7 C2 1.509(14) . ?
N7 C5 1.490(14) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C3 1.491(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C13 1.503(14) . ?
C9 H9 0.9800 . ?
C9 C11 1.497(14) . ?
C9 C3 1.495(14) . ?
C9 C13 1.505(14) . ?
O23 H23 0.8202 . ?
O23 C13 1.360(14) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C11 1.506(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C13 H13A 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd1 O12 47.6(5) . . ?
O1 Nd1 O16 67.2(6) . 2 ?
O1 Nd1 O19 147.5(8) . . ?
O1 Nd1 O11 67.1(7) . 1_655 ?
O4 Nd1 O1 176.7(6) . . ?
O4 Nd1 O6 114.1(7) . . ?
O4 Nd1 O12 129.1(6) . . ?
O4 Nd1 O16 112.8(7) . 2 ?
O4 Nd1 O22 68.1(6) . 2 ?
O4 Nd1 O2 66.7(6) . . ?
O4 Nd1 O11 111.7(7) . 1_655 ?
O6 Nd1 O1 68.6(6) . . ?
O6 Nd1 O12 112.5(6) . . ?
O6 Nd1 O16 109.2(6) . 2 ?
O6 Nd1 O2 178.5(6) . . ?
O6 Nd1 O11 69.0(7) . 1_655 ?
O12 Nd1 O16 68.3(6) . 2 ?
O12 Nd1 O19 146.7(10) . . ?
O22 Nd1 O1 113.0(6) 2 . ?
O22 Nd1 O6 112.1(6) 2 . ?
O22 Nd1 O12 111.1(6) 2 . ?
O22 Nd1 O16 48.7(6) 2 2 ?
O22 Nd1 O2 66.9(6) 2 . ?
O22 Nd1 O19 42.4(9) 2 . ?
O22 Nd1 O11 178.9(7) 2 1_655 ?
O2 Nd1 O1 110.6(5) . . ?
O2 Nd1 O12 67.2(5) . . ?
O2 Nd1 O16 69.3(6) . 2 ?
O2 Nd1 O19 81.3(9) . . ?
O2 Nd1 O11 112.0(6) . 1_655 ?
O9 Nd1 O1 89.8(9) . . ?
O9 Nd1 O12 137.4(10) . . ?
O9 Nd1 O2 147.7(10) . . ?
O9 Nd1 O19 68.9(12) . . ?
O9 Nd1 O5 70.4(11) . . ?
O9 Nd1 O11 98.8(11) . 1_655 ?
O5 Nd1 O1 145.9(10) . . ?
O5 Nd1 O12 144.1(8) . . ?
O5 Nd1 O2 100.1(9) . . ?
O5 Nd1 O19 49.8(11) . . ?
O5 Nd1 O11 88.3(9) . 1_655 ?
O21 Nd1 O1 109.6(8) 1_655 . ?
O21 Nd1 O4 70.3(8) 1_655 . ?
O21 Nd1 O6 70.5(7) 1_655 . ?
O21 Nd1 O12 108.3(7) 1_655 . ?
O21 Nd1 O16 176.4(7) 1_655 2 ?
O21 Nd1 O22 134.9(7) 1_655 2 ?
O21 Nd1 O2 111.0(7) 1_655 . ?
O21 Nd1 O19 92.6(10) 1_655 . ?
O21 Nd1 O11 45.5(7) 1_655 1_655 ?
O11 Nd1 O12 68.1(6) 1_655 . ?
O11 Nd1 O16 130.9(6) 1_655 2 ?
O11 Nd1 O19 138.1(9) 1_655 . ?
O1 K1 H13 158.3 2_545 . ?
O1 K1 O17 36.2(8) 2_545 2_545 ?
O1 K1 H23 138.4 2_545 . ?
O8 K1 O1 56.4(6) 2_545 2_545 ?
O8 K1 H13 135.3 2_545 . ?
O8 K1 O17 27.3(9) 2_545 2_545 ?
O8 K1 H23 107.2 2_545 . ?
O16 K1 O1 56.6(5) . 2_545 ?
O16 K1 O8 57.3(6) . 2_545 ?
O16 K1 H13 143.2 . . ?
O16 K1 O17 67.0(8) . 2_545 ?
O16 K1 O23 88.0(10) . . ?
O16 K1 H23 82.1 . . ?
O18 K1 O1 97.0(5) . 2_545 ?
O18 K1 O8 143.8(6) . 2_545 ?
O18 K1 O16 88.3(5) . . ?
O18 K1 O13 73.2(5) . . ?
O18 K1 H13 78.6 . . ?
O18 K1 O17 133.2(8) . 2_545 ?
O18 K1 O23 63.8(8) . . ?
O18 K1 H23 75.3 . . ?
O20 K1 O1 79.3(5) . 2_545 ?
O20 K1 O8 107.6(8) . 2_545 ?
O20 K1 O16 135.0(6) . . ?
O20 K1 O18 88.3(7) . . ?
O20 K1 O13 82.7(6) . . ?
O20 K1 H13 79.3 . . ?
O20 K1 O17 83.5(8) . 2_545 ?
O20 K1 O23 129.4(11) . . ?
O20 K1 H23 139.6 . . ?
O3 K1 O1 134.1(5) 1_454 2_545 ?
O3 K1 O8 77.9(6) 1_454 2_545 ?
O3 K1 O16 103.8(6) 1_454 . ?
O3 K1 O18 125.6(6) 1_454 . ?
O3 K1 O20 114.4(7) 1_454 . ?
O3 K1 O13 62.7(6) 1_454 . ?
O3 K1 H13 60.1 1_454 . ?
O3 K1 O17 99.4(8) 1_454 2_545 ?
O3 K1 O23 63.9(8) 1_454 . ?
O3 K1 H23 55.0 1_454 . ?
O13 K1 O1 159.8(6) . 2_545 ?
O13 K1 O8 139.6(6) . 2_545 ?
O13 K1 O16 138.2(6) . . ?
O13 K1 H13 6.4 . . ?
O13 K1 O17 149.6(8) . 2_545 ?
O13 K1 O23 50.2(10) . . ?
O13 K1 H23 57.4 . . ?
H13 K1 H23 61.5 . . ?
O17 K1 H13 143.3 2_545 . ?
O17 K1 H23 134.2 2_545 . ?
O23 K1 O1 141.3(10) . 2_545 ?
O23 K1 O8 120.0(10) . 2_545 ?
O23 K1 H13 55.3 . . ?
O23 K1 O17 146.5(12) . 2_545 ?
O23 K1 H23 13.0 . . ?
O1 N1 O12 116.4(16) . . ?
O1 N1 O7 129.0(19) . . ?
O7 N1 O12 114.2(18) . . ?
Nd1 O1 K1 105.6(6) . 2 ?
N1 O1 Nd1 98.7(12) . . ?
N1 O1 K1 108.4(16) . 2 ?
N5 O4 Nd1 97.5(12) . . ?
O6 N4 O8 119(2) . . ?
O10 N4 O6 120(2) . . ?
O10 N4 O8 120(2) . . ?
O10 N4 O9 118(3) . . ?
O17 N4 O10 123(3) . . ?
O17 N4 O9 119(3) . . ?
N4 O6 Nd1 99.8(14) . . ?
Nd1 O8 K1 105.0(7) . 2 ?
N4 O8 Nd1 94.0(17) . . ?
N4 O8 K1 115(2) . 2 ?
O14 N6 O2 117.4(14) . . ?
O18 N6 O14 123.3(19) . . ?
O18 N6 O2 119.2(19) . . ?
H1A C1 H1B 108.3 . . ?
N2 C1 H1A 109.9 . . ?
N2 C1 H1B 109.9 . . ?
N2 C1 C6 109.1(16) . . ?
C6 C1 H1A 109.9 . . ?
C6 C1 H1B 109.9 . . ?
O22 N8 O16 118.3(18) . . ?
O24 N8 O16 122(2) . . ?
O24 N8 O22 119(3) . . ?
C6 C4 H4 108.7 . . ?
C6 C4 C8 103(2) . . ?
C6 C4 C10 109(2) . . ?
C8 C4 H4 108.7 . . ?
C8 C4 C10 118(2) . . ?
C10 C4 H4 108.7 . . ?
N1 O12 Nd1 97.1(12) . . ?
N6 O14 Nd1 97.0(11) . . ?
C1 N2 H2 109.6 . . ?
C1 N2 C12 108.9(17) . . ?
C12 N2 H2 109.6 . . ?
C14 N2 C1 109.5(18) . . ?
C14 N2 H2 109.6 . . ?
C14 N2 C12 110(2) . . ?
Nd1 O16 K1 110.4(6) 2_545 . ?
N8 O16 Nd1 94.0(11) . 2_545 ?
N8 O16 K1 115.2(15) . . ?
N6 O18 K1 158.2(14) . . ?
N3 O20 K1 167.6(17) . . ?
N8 O22 Nd1 98.8(14) . 2_545 ?
N5 O3 K1 155.8(16) . 1_656 ?
K1 O13 H13 16.9 . . ?
C6 O13 K1 122.8(15) . . ?
C6 O13 H13 110.0 . . ?
C1 C6 H6 108.8 . . ?
C4 C6 C1 108.8(17) . . ?
C4 C6 H6 108.8 . . ?
O13 C6 C1 105.3(19) . . ?
O13 C6 C4 116(2) . . ?
O13 C6 H6 108.8 . . ?
N5 O15 Nd1 98.2(13) . . ?
O3 N5 O4 122.6(18) . . ?
O3 N5 O5 123(2) . . ?
O15 N5 O4 116.2(17) . . ?
O15 N5 O3 121.2(19) . . ?
O19 N5 O3 122(2) . . ?
O19 N5 O5 115(2) . . ?
N6 O2 Nd1 97.2(11) . . ?
C4 C8 H8A 110.0 . . ?
C4 C8 H8B 110.0 . . ?
C4 C8 C14 108(2) . . ?
H8A C8 H8B 108.4 . . ?
C14 C8 H8A 110.0 . . ?
C14 C8 H8B 110.0 . . ?
C4 C10 H10A 110.3 . . ?
C4 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
C12 C10 C4 106.9(19) . . ?
C12 C10 H10A 110.3 . . ?
C12 C10 H10B 110.3 . . ?
N2 C12 H12A 109.3 . . ?
N2 C12 H12B 109.3 . . ?
C10 C12 N2 111.6(18) . . ?
C10 C12 H12A 109.3 . . ?
C10 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N2 C14 C8 109.1(19) . . ?
N2 C14 H14A 109.9 . . ?
N2 C14 H14B 109.9 . . ?
C8 C14 H14A 109.9 . . ?
C8 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
Nd1 O17 K1 103.0(12) . 2 ?
N4 O17 Nd1 96(2) . . ?
N4 O17 K1 116(3) . 2 ?
N4 O9 Nd1 99(2) . . ?
N5 O19 Nd1 98(2) . . ?
N5 O5 Nd1 97.1(19) . . ?
O20 N3 O21 127(2) . . ?
O20 N3 O11 123(2) . . ?
O21 N3 O11 110(2) . . ?
N3 O21 Nd1 105.4(17) . 1_455 ?
N3 O11 Nd1 99.2(13) . 1_455 ?
C7 N7 H7 107.0 . . ?
C7 N7 C2 105(3) . . ?
C2 N7 H7 107.0 . . ?
C5 N7 H7 107.0 . . ?
C5 N7 C7 116(3) . . ?
C5 N7 C2 115(4) . . ?
N7 C7 H7A 112.1 . . ?
N7 C7 H7B 112.1 . . ?
H7A C7 H7B 109.7 . . ?
C3 C7 N7 98(3) . . ?
C3 C7 H7A 112.1 . . ?
C3 C7 H7B 112.1 . . ?
N7 C2 H2A 107.3 . . ?
N7 C2 H2B 107.3 . . ?
H2A C2 H2B 106.9 . . ?
C13 C2 N7 120(3) . . ?
C13 C2 H2A 107.3 . . ?
C13 C2 H2B 107.3 . . ?
C11 C9 H9 112.5 . . ?
C11 C9 C13 112(4) . . ?
C3 C9 H9 112.5 . . ?
C3 C9 C11 94(4) . . ?
C3 C9 C13 112(2) . . ?
C13 C9 H9 112.5 . . ?
K1 O23 H23 42.1 . . ?
C13 O23 K1 135(3) . . ?
C13 O23 H23 113.3 . . ?
N7 C5 H5A 112.6 . . ?
N7 C5 H5B 112.6 . . ?
N7 C5 C11 96(3) . . ?
H5A C5 H5B 110.1 . . ?
C11 C5 H5A 112.6 . . ?
C11 C5 H5B 112.6 . . ?
C9 C11 C5 124(4) . . ?
C9 C11 H11A 106.4 . . ?
C9 C11 H11B 106.4 . . ?
C5 C11 H11A 106.4 . . ?
C5 C11 H11B 106.4 . . ?
H11A C11 H11B 106.5 . . ?
C7 C3 C9 122(4) . . ?
C7 C3 H3A 106.9 . . ?
C7 C3 H3B 106.9 . . ?
C9 C3 H3A 106.9 . . ?
C9 C3 H3B 106.9 . . ?
H3A C3 H3B 106.7 . . ?
C2 C13 C9 99(3) . . ?
C2 C13 H13A 111.9 . . ?
C9 C13 H13A 111.9 . . ?
O23 C13 C2 99(3) . . ?
O23 C13 C9 122(4) . . ?
O23 C13 H13A 111.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 O4 N5 O3 -179.2(18) . . . . ?
Nd1 O4 N5 O15 3(2) . . . . ?
Nd1 O15 N5 O4 -3(2) . . . . ?
Nd1 O15 N5 O3 179.3(18) . . . . ?
K1 O20 N3 O21 -165(8) . . . . ?
K1 O20 N3 O11 23(11) . . . . ?
K1 O3 N5 O4 -144(3) 1_656 . . . ?
K1 O3 N5 O15 33(5) 1_656 . . . ?
K1 O3 N5 O19 -50(5) 1_656 . . . ?
K1 O3 N5 O5 127(4) 1_656 . . . ?
K1 O13 C6 C1 82(2) . . . . ?
K1 O13 C6 C4 -157.3(15) . . . . ?
K1 O23 C13 C2 105(4) . . . . ?
K1 O23 C13 C9 -149(3) . . . . ?
O1 N1 O12 Nd1 4(2) . . . . ?
O6 N4 O8 Nd1 -5(2) . . . . ?
O6 N4 O8 K1 -114(2) . . . 2 ?
O8 N4 O6 Nd1 6(3) . . . . ?
C1 N2 C12 C10 58(3) . . . . ?
C1 N2 C14 C8 -54(3) . . . . ?
O10 N4 O6 Nd1 173(2) . . . . ?
O10 N4 O8 Nd1 -173(2) . . . . ?
O10 N4 O8 K1 78(3) . . . 2 ?
O10 N4 O17 Nd1 177(2) . . . . ?
O10 N4 O17 K1 -76(3) . . . 2 ?
O10 N4 O9 Nd1 -177.4(19) . . . . ?
C4 C8 C14 N2 -12(3) . . . . ?
C4 C10 C12 N2 3(3) . . . . ?
O12 N1 O1 Nd1 -4(2) . . . . ?
O12 N1 O1 K1 -113.9(19) . . . 2 ?
O14 N6 O18 K1 -86(4) . . . . ?
O14 N6 O2 Nd1 -0.6(17) . . . . ?
N2 C1 C6 C4 0(3) . . . . ?
N2 C1 C6 O13 126(2) . . . . ?
O16 N8 O22 Nd1 5(3) . . . 2_545 ?
O18 N6 O14 Nd1 -176.7(16) . . . . ?
O18 N6 O2 Nd1 176.8(15) . . . . ?
O20 N3 O21 Nd1 -178(3) . . . 1_455 ?
O20 N3 O11 Nd1 178(2) . . . 1_455 ?
O22 N8 O16 Nd1 -4(3) . . . 2_545 ?
O22 N8 O16 K1 -119(2) . . . . ?
O24 N8 O16 Nd1 178(3) . . . 2_545 ?
O24 N8 O16 K1 64(3) . . . . ?
O24 N8 O22 Nd1 -178(3) . . . 2_545 ?
O3 N5 O19 Nd1 -179.6(18) . . . . ?
O3 N5 O5 Nd1 179.5(18) . . . . ?
O7 N1 O1 Nd1 -176(2) . . . . ?
O7 N1 O1 K1 74(3) . . . 2 ?
O7 N1 O12 Nd1 177.3(18) . . . . ?
C6 C1 N2 C12 -60(3) . . . . ?
C6 C1 N2 C14 60(3) . . . . ?
C6 C4 C8 C14 71(3) . . . . ?
C6 C4 C10 C12 -64(3) . . . . ?
O2 N6 O14 Nd1 0.6(17) . . . . ?
O2 N6 O18 K1 97(4) . . . . ?
C8 C4 C6 C1 -64(3) . . . . ?
C8 C4 C6 O13 177.3(19) . . . . ?
C8 C4 C10 C12 53(3) . . . . ?
C10 C4 C6 C1 62(3) . . . . ?
C10 C4 C6 O13 -56(3) . . . . ?
C10 C4 C8 C14 -49(3) . . . . ?
C12 N2 C14 C8 66(3) . . . . ?
C14 N2 C12 C10 -61(3) . . . . ?
O17 N4 O9 Nd1 -1(4) . . . . ?
O9 N4 O17 Nd1 1(3) . . . . ?
O9 N4 O17 K1 108(3) . . . 2 ?
O19 N5 O5 Nd1 -3(3) . . . . ?
O5 N5 O19 Nd1 2(3) . . . . ?
O21 N3 O11 Nd1 4(2) . . . 1_455 ?
O11 N3 O21 Nd1 -4(3) . . . 1_455 ?
N7 C7 C3 C9 -4(5) . . . . ?
N7 C2 C13 C9 12(5) . . . . ?
N7 C2 C13 O23 136(4) . . . . ?
N7 C5 C11 C9 11(6) . . . . ?
C7 N7 C2 C13 -74(5) . . . . ?
C7 N7 C5 C11 63(5) . . . . ?
C2 N7 C7 C3 60(4) . . . . ?
C2 N7 C5 C11 -59(5) . . . . ?
C5 N7 C7 C3 -68(4) . . . . ?
C5 N7 C2 C13 54(6) . . . . ?
C11 C9 C3 C7 58(5) . . . . ?
C11 C9 C13 C2 -57(4) . . . . ?
C11 C9 C13 O23 -163(4) . . . . ?
C3 C9 C11 C5 -64(6) . . . . ?
C3 C9 C13 C2 47(5) . . . . ?
C3 C9 C13 O23 -60(5) . . . . ?
C13 C9 C11 C5 52(6) . . . . ?
C13 C9 C3 C7 -58(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 1.240
_oxdiff_exptl_absorpt_empirical_full_min 0.841
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.93
2 0.07

# start Validation Reply Form
_vrf_PLAT241_1_390k              
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O23 Check 
RESPONSE: The problem is caused by high temperature disorder, but it is
The correctness of the structure is not affected.
;
_vrf_PLAT242_1_390k              
;
PROBLEM: Low   'MainMol' Ueq as Compared to Neighbors of        K1 Check 
RESPONSE: The problem is caused by high temperature disorder, but it is
The correctness of the structure is not affected.
;
_vrf_PLAT342_1_390k              
;
PROBLEM: Low Bond Precision on  C-C Bonds
RESPONSE: This is an ineluctable consequence of low data:parameter ratio. 
;
