#------------------------------------------------------------------------------
#$Date: 2019-11-28 19:05:03 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244376 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/63/1556351.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1556351
loop_
_publ_author_name
'Camp, Clément'
'Guidal, Valentin'
'Biswas, Biplab'
'Pécaut, Jacques'
'Dubois, Lionel'
'Mazzanti, Marinella'
_publ_section_title
;
 Multielectron redox chemistry of lanthanide Schiff-base complexes
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              2433
_journal_paper_doi               10.1039/C2SC20476B
_journal_volume                  3
_journal_year                    2012
_chemical_formula_sum            'C108.1 H150.89 K N4 Nd O12'
_chemical_formula_weight         1881.70
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.671(6)
_cell_angle_beta                 113.704(7)
_cell_angle_gamma                96.867(6)
_cell_formula_units_Z            2
_cell_length_a                   16.1709(13)
_cell_length_b                   17.5403(13)
_cell_length_c                   19.5362(15)
_cell_measurement_reflns_used    3209
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.9683
_cell_measurement_theta_min      3.3687
_cell_volume                     5026.5(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SUPERFLIP
Palatinus, L. & Chapuis, G. (2007). SUPERFLIP - a computer program for the solution of crystal structures by charge flipping in arbitrary dimensions, J. Appl. Cryst. 40, 786-790.
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
1 omega -49.00 43.00 1.0000 80.0000
omega____ theta____ kappa____ phi______ frames
- 17.1550 -37.0000 120.0000 92

#__ type_ start__ end____ width___ exp.time_
2 omega -23.00 60.00 1.0000 80.0000
omega____ theta____ kappa____ phi______ frames
- 17.1550 -101.0000 80.0000 83

#__ type_ start__ end____ width___ exp.time_
3 omega -9.00 90.00 1.0000 80.0000
omega____ theta____ kappa____ phi______ frames
- 17.1550 37.0000 -60.0000 99

#__ type_ start__ end____ width___ exp.time_
4 omega -25.00 23.00 1.0000 80.0000
omega____ theta____ kappa____ phi______ frames
- -18.8738 -99.0000 -60.0000 48

#__ type_ start__ end____ width___ exp.time_
5 omega -92.00 -2.00 1.0000 80.0000
omega____ theta____ kappa____ phi______ frames
- -18.8738 -19.0000 30.0000 90

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2504
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28488
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  0.9787
_exptl_absorpt_correction_T_min  0.7391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'long plate'
_exptl_crystal_F_000             2005
_exptl_crystal_size_max          0.5203
_exptl_crystal_size_mid          0.1550
_exptl_crystal_size_min          0.0354
_refine_diff_density_max         2.407
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.123
_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     1172
_refine_ls_number_reflns         28488
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0505P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                14757
_reflns_number_total             28488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20476b.txt
_cod_data_source_block           vg47-2_hklf5
_cod_original_formula_sum        'C108.10 H150.89 K N4 Nd O12'
_cod_database_code               1556351
_cell_oxdiff_twin_number         2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Nd1 Nd 0.56478(2) 0.79495(2) 0.20665(2) 0.01817(10) Uani 1 1 d .
O1 O 0.4971(3) 0.7600(2) 0.2908(2) 0.0214(11) Uani 1 1 d .
O2 O 0.4293(3) 0.7272(3) 0.1191(3) 0.0237(12) Uani 1 1 d .
N1 N 0.5264(3) 0.9162(3) 0.2633(3) 0.0216(14) Uani 1 1 d .
N2 N 0.4622(3) 0.8878(3) 0.1175(3) 0.0209(12) Uani 1 1 d .
C1 C 0.5132(4) 0.7847(4) 0.3575(4) 0.0199(17) Uani 1 1 d .
C2 C 0.5077(4) 0.7315(4) 0.4128(4) 0.0207(17) Uani 1 1 d .
C3 C 0.5367(4) 0.7609(4) 0.4841(4) 0.0275(18) Uani 1 1 d .
H3 H 0.5372 0.7251 0.5203 0.033 Uiso 1 1 calc R
C4 C 0.5665(4) 0.8385(4) 0.5110(4) 0.0273(19) Uani 1 1 d .
C5 C 0.5618(4) 0.8879(4) 0.4565(4) 0.0289(19) Uani 1 1 d .
H5 H 0.5769 0.9415 0.4701 0.035 Uiso 1 1 calc R
C6 C 0.5358(4) 0.8631(4) 0.3812(4) 0.0245(18) Uani 1 1 d .
C7 C 0.5304(4) 0.9226(4) 0.3303(4) 0.0249(18) Uani 1 1 d .
H7 H 0.5297 0.9729 0.3483 0.030 Uiso 1 1 calc R
C8 C 0.5215(4) 0.9804(4) 0.2209(4) 0.0237(17) Uani 1 1 d .
C9 C 0.5485(4) 1.0570(4) 0.2508(4) 0.0312(19) Uani 1 1 d .
H9 H 0.5669 1.0687 0.3028 0.037 Uiso 1 1 calc R
C10 C 0.5481(4) 1.1154(4) 0.2034(5) 0.041(2) Uani 1 1 d .
H10 H 0.5668 1.1672 0.2236 0.049 Uiso 1 1 calc R
C11 C 0.5213(5) 1.0997(4) 0.1279(5) 0.041(2) Uani 1 1 d .
H11 H 0.5231 1.1400 0.0963 0.049 Uiso 1 1 calc R
C12 C 0.4919(4) 1.0251(4) 0.0990(4) 0.0288(18) Uani 1 1 d .
H12 H 0.4723 1.0144 0.0466 0.035 Uiso 1 1 calc R
C13 C 0.4899(4) 0.9655(4) 0.1429(4) 0.0207(17) Uani 1 1 d .
C14 C 0.3939(4) 0.8726(4) 0.0545(4) 0.0237(18) Uani 1 1 d .
H14 H 0.3715 0.9162 0.0283 0.028 Uiso 1 1 calc R
C15 C 0.3464(4) 0.8000(4) 0.0178(4) 0.0209(16) Uani 1 1 d .
C16 C 0.2807(4) 0.7998(4) -0.0542(4) 0.0254(17) Uani 1 1 d .
H16 H 0.2715 0.8478 -0.0761 0.030 Uiso 1 1 calc R
C17 C 0.2277(4) 0.7348(4) -0.0962(4) 0.0273(18) Uani 1 1 d .
C18 C 0.2418(4) 0.6658(4) -0.0595(4) 0.0224(16) Uani 1 1 d .
H18 H 0.2059 0.6195 -0.0863 0.027 Uiso 1 1 calc R
C19 C 0.3052(4) 0.6612(4) 0.0138(4) 0.0175(16) Uani 1 1 d .
C20 C 0.3638(4) 0.7285(4) 0.0549(4) 0.0222(17) Uani 1 1 d .
C21 C 0.4682(4) 0.6475(4) 0.3895(4) 0.0246(18) Uani 1 1 d .
C22 C 0.5260(4) 0.6063(4) 0.3585(4) 0.034(2) Uani 1 1 d .
H22A H 0.4972 0.5531 0.3415 0.051 Uiso 1 1 calc R
H22B H 0.5872 0.6061 0.3980 0.051 Uiso 1 1 calc R
H22C H 0.5306 0.6333 0.3163 0.051 Uiso 1 1 calc R
C23 C 0.3719(4) 0.6407(4) 0.3298(4) 0.037(2) Uani 1 1 d .
H23A H 0.3333 0.6639 0.3498 0.055 Uiso 1 1 calc R
H23B H 0.3480 0.5863 0.3149 0.055 Uiso 1 1 calc R
H23C H 0.3721 0.6676 0.2862 0.055 Uiso 1 1 calc R
C24 C 0.4666(5) 0.6021(4) 0.4558(4) 0.042(2) Uani 1 1 d .
H24A H 0.4330 0.6272 0.4796 0.063 Uiso 1 1 calc R
H24B H 0.5292 0.6007 0.4924 0.063 Uiso 1 1 calc R
H24C H 0.4366 0.5495 0.4378 0.063 Uiso 1 1 calc R
C25 C 0.6046(5) 0.8629(5) 0.5934(4) 0.041(2) Uani 1 1 d .
C26 C 0.6272(6) 0.9499(5) 0.6090(5) 0.069(3) Uani 1 1 d .
H26A H 0.6717 0.9696 0.5889 0.104 Uiso 1 1 calc R
H26B H 0.6529 0.9624 0.6632 0.104 Uiso 1 1 calc R
H26C H 0.5715 0.9737 0.5849 0.104 Uiso 1 1 calc R
C27 C 0.6928(5) 0.8298(5) 0.6332(4) 0.065(3) Uani 1 1 d .
H27A H 0.6795 0.7741 0.6347 0.098 Uiso 1 1 calc R
H27B H 0.7240 0.8533 0.6844 0.098 Uiso 1 1 calc R
H27C H 0.7321 0.8407 0.6062 0.098 Uiso 1 1 calc R
C28 C 0.5385(6) 0.8356(5) 0.6281(4) 0.075(3) Uani 1 1 d .
H28A H 0.4828 0.8595 0.6047 0.112 Uiso 1 1 calc R
H28B H 0.5667 0.8501 0.6820 0.112 Uiso 1 1 calc R
H28C H 0.5233 0.7795 0.6202 0.112 Uiso 1 1 calc R
C29 C 0.1622(5) 0.7394(4) -0.1773(4) 0.039(2) Uani 1 1 d .
C30 C 0.1014(5) 0.8012(5) -0.1835(5) 0.066(3) Uani 1 1 d .
H30A H 0.0589 0.8029 -0.2359 0.099 Uiso 1 1 calc R
H30B H 0.1391 0.8514 -0.1658 0.099 Uiso 1 1 calc R
H30C H 0.0669 0.7892 -0.1527 0.099 Uiso 1 1 calc R
C31 C 0.2192(5) 0.7598(4) -0.2236(4) 0.052(2) Uani 1 1 d .
H31A H 0.2584 0.7201 -0.2195 0.079 Uiso 1 1 calc R
H31B H 0.2569 0.8097 -0.2044 0.079 Uiso 1 1 calc R
H31C H 0.1782 0.7625 -0.2763 0.079 Uiso 1 1 calc R
C32 C 0.1019(4) 0.6642(4) -0.2108(4) 0.041(2) Uani 1 1 d .
H32A H 0.0619 0.6519 -0.1847 0.062 Uiso 1 1 calc R
H32B H 0.1399 0.6232 -0.2053 0.062 Uiso 1 1 calc R
H32C H 0.0648 0.6688 -0.2640 0.062 Uiso 1 1 calc R
C33 C 0.3139(4) 0.5834(4) 0.0479(4) 0.0248(17) Uani 1 1 d .
C34 C 0.4038(4) 0.5590(4) 0.0540(4) 0.039(2) Uani 1 1 d .
H34A H 0.4135 0.5114 0.0802 0.058 Uiso 1 1 calc R
H34B H 0.4539 0.5996 0.0821 0.058 Uiso 1 1 calc R
H34C H 0.4018 0.5503 0.0037 0.058 Uiso 1 1 calc R
C35 C 0.2390(4) 0.5205(4) 0.0023(4) 0.036(2) Uani 1 1 d .
H35A H 0.2381 0.5145 -0.0479 0.055 Uiso 1 1 calc R
H35B H 0.1802 0.5340 -0.0017 0.055 Uiso 1 1 calc R
H35C H 0.2498 0.4720 0.0268 0.055 Uiso 1 1 calc R
C36 C 0.3119(5) 0.5886(4) 0.1254(4) 0.042(2) Uani 1 1 d .
H36A H 0.2543 0.6050 0.1210 0.064 Uiso 1 1 calc R
H36B H 0.3628 0.6261 0.1584 0.064 Uiso 1 1 calc R
H36C H 0.3175 0.5381 0.1464 0.064 Uiso 1 1 calc R
O41 O 0.6561(3) 0.6969(2) 0.2553(2) 0.0196(11) Uani 1 1 d .
O42 O 0.6099(3) 0.7903(2) 0.1074(2) 0.0208(12) Uani 1 1 d .
N41 N 0.7035(3) 0.8372(3) 0.3370(3) 0.0186(13) Uani 1 1 d .
N42 N 0.6924(3) 0.9128(3) 0.2177(3) 0.0197(14) Uani 1 1 d .
C41 C 0.7002(4) 0.6674(4) 0.3184(4) 0.0190(16) Uani 1 1 d .
C42 C 0.7218(4) 0.5900(4) 0.3215(4) 0.0217(17) Uani 1 1 d .
C43 C 0.7612(4) 0.5614(4) 0.3904(4) 0.0241(18) Uani 1 1 d .
H43 H 0.7725 0.5094 0.3916 0.029 Uiso 1 1 calc R
C44 C 0.7864(4) 0.6023(4) 0.4595(4) 0.0214(17) Uani 1 1 d .
C45 C 0.7738(4) 0.6788(4) 0.4562(4) 0.0229(17) Uani 1 1 d .
H45 H 0.7933 0.7098 0.5015 0.027 Uiso 1 1 calc R
C46 C 0.7325(4) 0.7123(4) 0.3868(4) 0.0174(16) Uani 1 1 d .
C47 C 0.7373(4) 0.7947(4) 0.3921(4) 0.0194(17) Uani 1 1 d .
H47 H 0.7681 0.8200 0.4407 0.023 Uiso 1 1 calc R
C48 C 0.7293(4) 0.9171(4) 0.3499(4) 0.0189(16) Uani 1 1 d .
C49 C 0.7523(4) 0.9600(4) 0.4177(4) 0.0235(17) Uani 1 1 d .
H49 H 0.7516 0.9341 0.4599 0.028 Uiso 1 1 calc R
C50 C 0.7759(4) 1.0386(4) 0.4245(4) 0.0299(19) Uani 1 1 d .
H50 H 0.7916 1.0666 0.4709 0.036 Uiso 1 1 calc R
C51 C 0.7765(4) 1.0760(4) 0.3631(4) 0.0312(19) Uani 1 1 d .
H51 H 0.7945 1.1301 0.3681 0.037 Uiso 1 1 calc R
C52 C 0.7521(4) 1.0374(4) 0.2955(4) 0.0233(17) Uani 1 1 d .
H52 H 0.7518 1.0649 0.2538 0.028 Uiso 1 1 calc R
C53 C 0.7272(4) 0.9571(4) 0.2870(4) 0.0190(16) Uani 1 1 d .
C54 C 0.7221(4) 0.9356(4) 0.1679(4) 0.0245(19) Uani 1 1 d .
H54 H 0.7639 0.9817 0.1813 0.029 Uiso 1 1 calc R
C55 C 0.6997(4) 0.9000(4) 0.0950(4) 0.0192(14) Uani 1 1 d .
C56 C 0.7440(4) 0.9396(4) 0.0525(4) 0.0243(15) Uani 1 1 d .
H56 H 0.7780 0.9890 0.0708 0.029 Uiso 1 1 calc R
C57 C 0.7383(4) 0.9083(4) -0.0131(4) 0.0265(18) Uani 1 1 d .
C58 C 0.6879(4) 0.8351(4) -0.0375(4) 0.0257(17) Uani 1 1 d .
H58 H 0.6843 0.8128 -0.0834 0.031 Uiso 1 1 calc R
C59 C 0.6433(4) 0.7927(4) -0.0005(3) 0.0182(16) Uani 1 1 d .
C60 C 0.6484(4) 0.8268(4) 0.0686(4) 0.0186(17) Uani 1 1 d .
C61 C 0.7012(4) 0.5424(4) 0.2496(4) 0.0248(17) Uani 1 1 d .
C62 C 0.7521(5) 0.5837(4) 0.2068(4) 0.038(2) Uani 1 1 d .
H62A H 0.7345 0.6354 0.1970 0.057 Uiso 1 1 calc R
H62B H 0.7365 0.5545 0.1592 0.057 Uiso 1 1 calc R
H62C H 0.8179 0.5877 0.2368 0.057 Uiso 1 1 calc R
C63 C 0.5993(4) 0.5291(4) 0.2011(4) 0.038(2) Uani 1 1 d .
H63A H 0.5676 0.5011 0.2286 0.058 Uiso 1 1 calc R
H63B H 0.5878 0.4989 0.1549 0.058 Uiso 1 1 calc R
H63C H 0.5769 0.5788 0.1887 0.058 Uiso 1 1 calc R
C64 C 0.7328(5) 0.4631(4) 0.2645(4) 0.041(2) Uani 1 1 d .
H64A H 0.7984 0.4693 0.2957 0.062 Uiso 1 1 calc R
H64B H 0.7202 0.4354 0.2168 0.062 Uiso 1 1 calc R
H64C H 0.7000 0.4339 0.2905 0.062 Uiso 1 1 calc R
C65 C 0.8231(5) 0.5616(4) 0.5324(4) 0.0330(18) Uani 1 1 d .
C66 C 0.9055(5) 0.5235(5) 0.5384(4) 0.059(3) Uani 1 1 d .
H66A H 0.9254 0.4945 0.5835 0.088 Uiso 1 1 calc R
H66B H 0.9552 0.5631 0.5414 0.088 Uiso 1 1 calc R
H66C H 0.8889 0.4884 0.4942 0.088 Uiso 1 1 calc R
C67 C 0.7495(5) 0.5004(5) 0.5331(4) 0.069(3) Uani 1 1 d .
H67A H 0.7322 0.4629 0.4905 0.104 Uiso 1 1 calc R
H67B H 0.6962 0.5243 0.5293 0.104 Uiso 1 1 calc R
H67C H 0.7723 0.4744 0.5799 0.104 Uiso 1 1 calc R
C68 C 0.8539(6) 0.6188(5) 0.6005(4) 0.062(3) Uani 1 1 d .
H68A H 0.8012 0.6410 0.6007 0.094 Uiso 1 1 calc R
H68B H 0.8991 0.6599 0.5979 0.094 Uiso 1 1 calc R
H68C H 0.8812 0.5921 0.6464 0.094 Uiso 1 1 calc R
C69 C 0.7875(4) 0.9477(4) -0.0593(4) 0.0327(19) Uani 1 1 d .
C70 C 0.8304(5) 1.0306(4) -0.0282(4) 0.051(2) Uani 1 1 d .
H70A H 0.8585 1.0545 -0.0602 0.077 Uiso 1 1 calc R
H70B H 0.8770 1.0300 0.0228 0.077 Uiso 1 1 calc R
H70C H 0.7831 1.0603 -0.0275 0.077 Uiso 1 1 calc R
C71 C 0.8641(5) 0.9018(4) -0.0552(4) 0.052(2) Uani 1 1 d .
H71A H 0.8383 0.8487 -0.0747 0.079 Uiso 1 1 calc R
H71B H 0.9079 0.9022 -0.0029 0.079 Uiso 1 1 calc R
H71C H 0.8952 0.9253 -0.0853 0.079 Uiso 1 1 calc R
C72 C 0.7203(5) 0.9504(5) -0.1405(4) 0.053(2) Uani 1 1 d .
H72A H 0.7527 0.9737 -0.1697 0.080 Uiso 1 1 calc R
H72B H 0.6728 0.9812 -0.1425 0.080 Uiso 1 1 calc R
H72C H 0.6924 0.8980 -0.1616 0.080 Uiso 1 1 calc R
C73 C 0.5931(4) 0.7118(4) -0.0299(4) 0.0273(19) Uani 1 1 d .
C74 C 0.5990(5) 0.6856(4) -0.1033(4) 0.049(2) Uani 1 1 d .
H74A H 0.6629 0.6842 -0.0943 0.073 Uiso 1 1 calc R
H74B H 0.5731 0.7218 -0.1415 0.073 Uiso 1 1 calc R
H74C H 0.5646 0.6341 -0.1206 0.073 Uiso 1 1 calc R
C75 C 0.4918(4) 0.7082(4) -0.0465(4) 0.035(2) Uani 1 1 d .
H75A H 0.4614 0.6555 -0.0636 0.052 Uiso 1 1 calc R
H75B H 0.4641 0.7431 -0.0857 0.052 Uiso 1 1 calc R
H75C H 0.4850 0.7238 -0.0009 0.052 Uiso 1 1 calc R
C76 C 0.6342(4) 0.6550(4) 0.0273(4) 0.037(2) Uani 1 1 d .
H76A H 0.6974 0.6532 0.0342 0.055 Uiso 1 1 calc R
H76B H 0.5989 0.6039 0.0098 0.055 Uiso 1 1 calc R
H76C H 0.6330 0.6711 0.0751 0.055 Uiso 1 1 calc R
K1 K 0.90837(9) 0.23491(9) 0.72550(8) 0.0321(4) Uani 1 1 d .
O81 O 0.8630(3) 0.2112(3) 0.8480(3) 0.0303(13) Uani 1 1 d .
O82 O 1.0352(3) 0.2331(3) 0.8708(2) 0.0321(13) Uani 1 1 d .
O83 O 1.0856(3) 0.2477(3) 0.7501(3) 0.0284(10) Uani 1 1 d .
O84 O 0.9572(3) 0.2448(3) 0.6044(3) 0.0325(13) Uani 1 1 d .
O85 O 0.7891(3) 0.2055(3) 0.5785(3) 0.0348(13) Uani 1 1 d .
O86 O 0.7321(3) 0.1932(3) 0.6994(3) 0.0316(13) Uani 1 1 d .
C81 C 0.9214(5) 0.2551(4) 0.9118(4) 0.0294(18) Uani 1 1 d .
C82 C 0.8958(5) 0.2886(5) 0.9629(5) 0.049(2) Uani 1 1 d .
H82 H 0.8336 0.2805 0.9556 0.059 Uiso 1 1 calc R
C83 C 0.9570(5) 0.3327(5) 1.0233(5) 0.064(3) Uani 1 1 d .
H83 H 0.9372 0.3548 1.0577 0.076 Uiso 1 1 calc R
C84 C 1.0478(5) 0.3460(5) 1.0356(4) 0.058(3) Uani 1 1 d .
H84 H 1.0905 0.3778 1.0776 0.070 Uiso 1 1 calc R
C85 C 1.0753(5) 0.3120(5) 0.9854(4) 0.046(2) Uani 1 1 d .
H85 H 1.1377 0.3201 0.9933 0.056 Uiso 1 1 calc R
C86 C 1.0141(5) 0.2674(4) 0.9250(4) 0.030(2) Uani 1 1 d .
C87 C 1.1290(4) 0.2488(4) 0.8812(4) 0.034(2) Uani 1 1 d .
H87A H 1.1686 0.2279 0.9282 0.041 Uiso 1 1 calc R
H87B H 1.1477 0.3050 0.8846 0.041 Uiso 1 1 calc R
C88 C 1.1385(4) 0.2121(4) 0.8163(4) 0.036(2) Uani 1 1 d .
H88A H 1.2034 0.2188 0.8240 0.043 Uiso 1 1 calc R
H88B H 1.1166 0.1563 0.8112 0.043 Uiso 1 1 calc R
C89 C 1.1043(4) 0.2244(4) 0.6877(4) 0.0288(19) Uani 1 1 d .
H89A H 1.0866 0.1681 0.6762 0.035 Uiso 1 1 calc R
H89B H 1.1702 0.2365 0.6999 0.035 Uiso 1 1 calc R
C90 C 1.0521(4) 0.2654(4) 0.6228(4) 0.0330(19) Uani 1 1 d .
H90A H 1.0691 0.3216 0.6346 0.040 Uiso 1 1 calc R
H90B H 1.0660 0.2516 0.5796 0.040 Uiso 1 1 calc R
C91 C 0.8959(5) 0.2664(4) 0.5386(4) 0.0324(19) Uani 1 1 d .
C92 C 0.9190(6) 0.3072(4) 0.4879(4) 0.041(2) Uani 1 1 d .
H92 H 0.9813 0.3234 0.4984 0.049 Uiso 1 1 calc R
C93 C 0.8521(6) 0.3248(5) 0.4220(5) 0.054(2) Uani 1 1 d .
H93 H 0.8684 0.3515 0.3862 0.065 Uiso 1 1 calc R
C94 C 0.7623(6) 0.3040(5) 0.4078(5) 0.052(2) Uani 1 1 d .
H94 H 0.7167 0.3179 0.3628 0.063 Uiso 1 1 calc R
C95 C 0.7368(6) 0.2628(4) 0.4582(5) 0.046(2) Uani 1 1 d .
H95 H 0.6744 0.2471 0.4475 0.056 Uiso 1 1 calc R
C96 C 0.8041(5) 0.2455(4) 0.5236(4) 0.0314(19) Uani 1 1 d .
C97 C 0.6968(4) 0.1868(4) 0.5682(4) 0.042(2) Uani 1 1 d .
H97A H 0.6622 0.1546 0.5210 0.050 Uiso 1 1 calc R
H97B H 0.6685 0.2345 0.5648 0.050 Uiso 1 1 calc R
C98 C 0.6935(4) 0.1437(4) 0.6338(4) 0.038(2) Uani 1 1 d .
H98A H 0.6295 0.1240 0.6239 0.045 Uiso 1 1 calc R
H98B H 0.7277 0.0992 0.6405 0.045 Uiso 1 1 calc R
C99 C 0.7189(4) 0.1570(4) 0.7595(4) 0.037(2) Uani 1 1 d .
H99A H 0.7416 0.1064 0.7653 0.045 Uiso 1 1 calc R
H99B H 0.6530 0.1482 0.7485 0.045 Uiso 1 1 calc R
C100 C 0.7685(4) 0.2063(4) 0.8296(4) 0.034(2) Uani 1 1 d .
H10A H 0.7495 0.2582 0.8227 0.041 Uiso 1 1 calc R
H10B H 0.7544 0.1839 0.8706 0.041 Uiso 1 1 calc R
O101 O 0.9102(4) 0.3867(3) 0.7399(4) 0.072(2) Uani 1 1 d .
C101 C 0.8680(6) 0.4222(6) 0.7780(6) 0.086(4) Uani 1 1 d .
H10C H 0.8338 0.3836 0.7968 0.104 Uiso 1 1 calc R
H10D H 0.8254 0.4556 0.7451 0.104 Uiso 1 1 calc R
C102 C 0.9443(8) 0.4689(6) 0.8414(6) 0.098(4) Uani 1 1 d .
H10E H 0.9358 0.5239 0.8403 0.118 Uiso 1 1 calc R
H10F H 0.9488 0.4501 0.8902 0.118 Uiso 1 1 calc R
C103 C 1.0250(7) 0.4576(7) 0.8285(7) 0.108(5) Uani 1 1 d .
H10G H 1.0672 0.5063 0.8390 0.129 Uiso 1 1 calc R
H10H H 1.0577 0.4181 0.8604 0.129 Uiso 1 1 calc R
C104 C 0.9896(7) 0.4329(7) 0.7520(7) 0.104(4) Uani 1 1 d .
H10I H 0.9780 0.4772 0.7201 0.125 Uiso 1 1 calc R
H10J H 1.0323 0.4037 0.7412 0.125 Uiso 1 1 calc R
O102 O 0.9106(4) 0.0820(3) 0.7315(3) 0.0529(17) Uani 1 1 d .
C105 C 0.9246(5) 0.0334(5) 0.6796(5) 0.051(2) Uani 1 1 d .
H10K H 0.9461 0.0645 0.6465 0.061 Uiso 1 1 calc R
H10L H 0.8673 0.0002 0.6482 0.061 Uiso 1 1 calc R
C106 C 0.9941(7) -0.0136(6) 0.7246(5) 0.091(4) Uani 1 1 d .
H10M H 1.0542 0.0064 0.7252 0.109 Uiso 1 1 calc R
H10N H 0.9775 -0.0677 0.7038 0.109 Uiso 1 1 calc R
C107 C 0.9968(6) -0.0084(6) 0.8024(5) 0.074(3) Uani 1 1 d .
H10O H 0.9823 -0.0599 0.8182 0.088 Uiso 1 1 calc R
H10P H 1.0574 0.0156 0.8390 0.088 Uiso 1 1 calc R
C108 C 0.9273(6) 0.0397(5) 0.7955(5) 0.060(3) Uani 1 1 d .
H10Q H 0.8706 0.0073 0.7908 0.072 Uiso 1 1 calc R
H10R H 0.9481 0.0753 0.8407 0.072 Uiso 1 1 calc R
C111 C 0.5265(9) 0.3809(8) 0.3311(9) 0.157(7) Uani 0.849(10) 1 d PD
H11A H 0.5290 0.3762 0.2819 0.235 Uiso 0.849(10) 1 calc PR
H11B H 0.5633 0.3448 0.3640 0.235 Uiso 0.849(10) 1 calc PR
H11C H 0.5506 0.4335 0.3531 0.235 Uiso 0.849(10) 1 calc PR
C112 C 0.4285(10) 0.3625(11) 0.3221(10) 0.198(10) Uani 0.849(10) 1 d PD
H11D H 0.4098 0.3061 0.3131 0.237 Uiso 0.849(10) 1 calc PR
H11E H 0.4241 0.3787 0.3691 0.237 Uiso 0.849(10) 1 calc PR
C113 C 0.3662(9) 0.4012(8) 0.2597(8) 0.135(7) Uani 0.849(10) 1 d PD
H11F H 0.3705 0.3850 0.2127 0.162 Uiso 0.849(10) 1 calc PR
H11G H 0.3849 0.4575 0.2687 0.162 Uiso 0.849(10) 1 calc PR
C114 C 0.2681(9) 0.3827(8) 0.2509(9) 0.136(7) Uani 0.849(10) 1 d PD
H11H H 0.2305 0.4209 0.2210 0.163 Uiso 0.849(10) 1 calc PR
H11I H 0.2647 0.3821 0.3004 0.163 Uiso 0.849(10) 1 calc PR
C115 C 0.2360(9) 0.3021(8) 0.2096(7) 0.141(7) Uani 0.849(10) 1 d PD
H11J H 0.2268 0.3043 0.1565 0.170 Uiso 0.849(10) 1 calc PR
H11K H 0.2801 0.2660 0.2341 0.170 Uiso 0.849(10) 1 calc PR
C116 C 0.1471(9) 0.2793(10) 0.2166(8) 0.236(13) Uani 0.849(10) 1 d PD
H11L H 0.1581 0.2509 0.2617 0.353 Uiso 0.849(10) 1 calc PR
H11M H 0.1052 0.2466 0.1724 0.353 Uiso 0.849(10) 1 calc PR
H11N H 0.1203 0.3256 0.2203 0.353 Uiso 0.849(10) 1 calc PR
C121 C 0.0295(5) 0.1584(5) 0.4286(5) 0.059(3) Uani 1 1 d .
H12A H 0.0803 0.1440 0.4184 0.088 Uiso 1 1 calc R
H12B H 0.0421 0.2130 0.4458 0.088 Uiso 1 1 calc R
H12C H -0.0267 0.1496 0.3828 0.088 Uiso 1 1 calc R
C122 C 0.0182(5) 0.1104(5) 0.4884(4) 0.048(2) Uani 1 1 d .
H12D H -0.0350 0.1238 0.4967 0.058 Uiso 1 1 calc R
H12E H 0.0728 0.1235 0.5358 0.058 Uiso 1 1 calc R
C123 C 0.0047(5) 0.0243(4) 0.4697(4) 0.041(2) Uani 1 1 d .
H12F H -0.0507 0.0111 0.4229 0.049 Uiso 1 1 calc R
H12G H 0.0572 0.0112 0.4603 0.049 Uiso 1 1 calc R
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 1 1 0.0192 -0.0041 0.9980 0.9996 0.0023 0.0488 -0.0324
0 -1 -1 0.0162 0.0041 -0.9980 -0.9996 -0.0023 -0.0488 0.0324
1 0 0 0.2153 0.9954 0.0007 0.0014 -0.0000 0.0395 0.0275
-1 0 0 0.2203 -0.9954 -0.0007 -0.0014 0.0000 -0.0395 -0.0275
0 1 -1 0.0825 -0.0000 0.9963 -0.9964 0.0537 -0.0067 -0.0089
0 -1 1 0.0725 0.0000 -0.9963 0.9964 -0.0537 0.0067 0.0089
0 0 -1 0.0569 0.0020 -0.0009 -0.9980 0.0257 -0.0277 0.0117
0 0 1 0.0494 -0.0020 0.0009 0.9980 -0.0257 0.0277 -0.0117
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
O42 Nd1 O2 83.02(14) .
O42 Nd1 O41 86.13(14) .
O2 Nd1 O41 102.86(15) .
O42 Nd1 O1 161.86(14) .
O2 Nd1 O1 82.67(14) .
O41 Nd1 O1 86.24(13) .
O42 Nd1 N2 79.31(15) .
O2 Nd1 N2 68.85(18) .
O41 Nd1 N2 163.94(15) .
O1 Nd1 N2 105.67(13) .
O42 Nd1 N1 127.25(16) .
O2 Nd1 N1 108.84(14) .
O41 Nd1 N1 135.67(16) .
O1 Nd1 N1 68.38(16) .
N2 Nd1 N1 60.11(18) .
O42 Nd1 N41 112.63(14) .
O2 Nd1 N41 159.54(15) .
O41 Nd1 N41 66.77(15) .
O1 Nd1 N41 79.16(14) .
N2 Nd1 N41 125.32(19) .
N1 Nd1 N41 72.94(16) .
O42 Nd1 N42 67.93(14) .
O2 Nd1 N42 140.90(17) .
O41 Nd1 N42 100.74(14) .
O1 Nd1 N42 129.78(16) .
N2 Nd1 N42 80.12(16) .
N1 Nd1 N42 72.83(15) .
N41 Nd1 N42 59.55(17) .
C1 O1 Nd1 133.1(4) .
C20 O2 Nd1 144.9(4) .
C7 N1 C8 120.9(6) .
C7 N1 Nd1 124.1(5) .
C8 N1 Nd1 113.5(4) .
C14 N2 C13 116.9(6) .
C14 N2 Nd1 129.6(5) .
C13 N2 Nd1 113.4(4) .
O1 C1 C6 122.6(7) .
O1 C1 C2 120.9(6) .
C6 C1 C2 116.5(6) .
C3 C2 C1 117.0(6) .
C3 C2 C21 122.5(6) .
C1 C2 C21 120.5(6) .
C2 C3 C4 127.5(7) .
C5 C4 C3 113.9(7) .
C5 C4 C25 123.9(7) .
C3 C4 C25 122.1(7) .
C4 C5 C6 123.1(7) .
C1 C6 C5 121.3(7) .
C1 C6 C7 122.5(6) .
C5 C6 C7 116.1(7) .
N1 C7 C6 128.1(6) .
N1 C8 C9 124.8(7) .
N1 C8 C13 116.3(6) .
C9 C8 C13 118.9(7) .
C10 C9 C8 119.3(7) .
C11 C10 C9 121.2(7) .
C12 C11 C10 119.0(7) .
C13 C12 C11 122.2(7) .
C12 C13 N2 125.3(6) .
C12 C13 C8 119.3(6) .
N2 C13 C8 115.4(6) .
N2 C14 C15 129.5(7) .
C16 C15 C14 117.4(7) .
C16 C15 C20 120.6(6) .
C14 C15 C20 122.0(6) .
C17 C16 C15 124.5(7) .
C16 C17 C18 115.1(6) .
C16 C17 C29 120.7(7) .
C18 C17 C29 124.2(6) .
C19 C18 C17 124.1(6) .
C18 C19 C20 119.9(6) .
C18 C19 C33 119.5(6) .
C20 C19 C33 120.5(6) .
O2 C20 C19 123.3(7) .
O2 C20 C15 121.1(6) .
C19 C20 C15 115.6(6) .
C23 C21 C2 110.6(6) .
C23 C21 C24 108.4(5) .
C2 C21 C24 112.1(5) .
C23 C21 C22 108.5(5) .
C2 C21 C22 111.5(5) .
C24 C21 C22 105.6(5) .
C4 C25 C27 109.0(6) .
C4 C25 C28 111.8(6) .
C27 C25 C28 109.2(7) .
C4 C25 C26 112.9(7) .
C27 C25 C26 106.7(7) .
C28 C25 C26 107.0(6) .
C32 C29 C17 112.5(6) .
C32 C29 C30 108.3(6) .
C17 C29 C30 110.5(6) .
C32 C29 C31 107.9(6) .
C17 C29 C31 108.1(6) .
C30 C29 C31 109.6(7) .
C35 C33 C19 113.9(6) .
C35 C33 C34 107.5(5) .
C19 C33 C34 108.1(5) .
C35 C33 C36 106.5(5) .
C19 C33 C36 110.6(5) .
C34 C33 C36 110.0(6) .
C41 O41 Nd1 140.8(4) .
C60 O42 Nd1 147.6(4) .
C47 N41 C48 118.1(6) .
C47 N41 Nd1 126.9(4) .
C48 N41 Nd1 113.8(4) .
C54 N42 C53 117.5(5) .
C54 N42 Nd1 128.8(5) .
C53 N42 Nd1 113.6(4) .
O41 C41 C46 120.6(6) .
O41 C41 C42 122.0(6) .
C46 C41 C42 117.3(6) .
C43 C42 C41 118.1(6) .
C43 C42 C61 121.8(6) .
C41 C42 C61 120.1(6) .
C42 C43 C44 125.5(7) .
C45 C44 C43 115.9(7) .
C45 C44 C65 123.9(7) .
C43 C44 C65 120.2(6) .
C44 C45 C46 121.6(7) .
C41 C46 C45 120.8(6) .
C41 C46 C47 123.8(6) .
C45 C46 C47 114.9(6) .
N41 C47 C46 125.9(6) .
C49 C48 N41 126.1(6) .
C49 C48 C53 118.2(6) .
N41 C48 C53 115.6(6) .
C50 C49 C48 121.7(7) .
C49 C50 C51 119.0(7) .
C52 C51 C50 121.6(7) .
C51 C52 C53 120.3(7) .
C52 C53 C48 119.1(6) .
C52 C53 N42 124.6(6) .
C48 C53 N42 116.2(6) .
N42 C54 C55 128.2(6) .
C60 C55 C56 120.1(7) .
C60 C55 C54 124.4(5) .
C56 C55 C54 114.9(7) .
C57 C56 C55 121.5(7) .
C56 C57 C58 117.2(6) .
C56 C57 C69 123.2(7) .
C58 C57 C69 119.6(6) .
C59 C58 C57 125.4(6) .
C58 C59 C60 117.2(6) .
C58 C59 C73 121.7(6) .
C60 C59 C73 121.0(6) .
O42 C60 C55 120.3(6) .
O42 C60 C59 121.1(6) .
C55 C60 C59 118.6(6) .
C42 C61 C63 111.0(5) .
C42 C61 C62 109.2(5) .
C63 C61 C62 110.2(6) .
C42 C61 C64 112.4(6) .
C63 C61 C64 107.0(6) .
C62 C61 C64 106.9(5) .
C67 C65 C66 108.8(6) .
C67 C65 C68 110.2(6) .
C66 C65 C68 107.4(6) .
C67 C65 C44 109.0(6) .
C66 C65 C44 110.5(6) .
C68 C65 C44 110.9(6) .
C72 C69 C71 110.3(6) .
C72 C69 C70 108.1(6) .
C71 C69 C70 108.1(5) .
C72 C69 C57 110.2(5) .
C71 C69 C57 108.3(5) .
C70 C69 C57 111.8(6) .
C76 C73 C59 109.8(6) .
C76 C73 C75 109.2(6) .
C59 C73 C75 110.8(5) .
C76 C73 C74 107.7(6) .
C59 C73 C74 112.4(6) .
C75 C73 C74 106.8(6) .
O101 K1 O83 93.52(17) .
O101 K1 O102 171.90(19) .
O83 K1 O102 87.27(15) .
O101 K1 O86 97.32(16) .
O83 K1 O86 169.15(15) .
O102 K1 O86 81.94(15) .
O101 K1 O85 100.10(18) .
O83 K1 O85 114.90(14) .
O102 K1 O85 86.84(17) .
O86 K1 O85 63.58(14) .
O101 K1 O82 91.80(17) .
O83 K1 O82 61.69(13) .
O102 K1 O82 81.47(17) .
O86 K1 O82 117.32(14) .
O85 K1 O82 167.91(15) .
O101 K1 O84 93.26(17) .
O83 K1 O84 60.67(14) .
O102 K1 O84 94.15(15) .
O86 K1 O84 118.85(15) .
O85 K1 O84 55.27(13) .
O82 K1 O84 122.33(13) .
O101 K1 O81 91.81(17) .
O83 K1 O81 117.82(14) .
O102 K1 O81 80.72(15) .
O86 K1 O81 61.57(14) .
O85 K1 O81 124.87(14) .
O82 K1 O81 56.24(12) .
O84 K1 O81 174.79(15) .
O101 K1 C98 111.29(18) .
O83 K1 C98 148.90(17) .
O102 K1 C98 70.84(18) .
O86 K1 C98 23.50(13) .
O85 K1 C98 44.38(16) .
O82 K1 C98 132.39(17) .
O84 K1 C98 98.17(16) .
O81 K1 C98 81.08(16) .
O101 K1 C88 103.23(18) .
O83 K1 C88 22.28(13) .
O102 K1 C88 74.81(17) .
O86 K1 C88 150.91(16) .
O85 K1 C88 130.81(15) .
O82 K1 C88 42.56(14) .
O84 K1 C88 80.58(15) .
O81 K1 C88 97.09(15) .
C98 K1 C88 145.46(18) .
O101 K1 C99 103.81(18) .
O83 K1 C99 152.54(16) .
O102 K1 C99 72.66(16) .
O86 K1 C99 21.67(15) .
O85 K1 C99 83.20(16) .
O82 K1 C99 96.15(15) .
O84 K1 C99 137.44(16) .
O81 K1 C99 41.80(15) .
C98 K1 C99 39.33(17) .
C88 K1 C99 130.57(18) .
O101 K1 C104 20.14(18) .
O83 K1 C104 73.41(19) .
O102 K1 C104 159.4(2) .
O86 K1 C104 117.4(2) .
O85 K1 C104 107.5(2) .
O82 K1 C104 83.1(2) .
O84 K1 C104 82.7(2) .
O81 K1 C104 101.8(2) .
C98 K1 C104 129.7(2) .
C88 K1 C104 84.6(2) .
C99 K1 C104 122.7(2) .
C81 O81 C100 117.6(5) .
C81 O81 K1 113.4(3) .
C100 O81 K1 113.6(4) .
C86 O82 C87 115.5(5) .
C86 O82 K1 115.3(4) .
C87 O82 K1 115.5(4) .
C88 O83 C89 111.1(5) .
C88 O83 K1 112.4(3) .
C89 O83 K1 115.6(4) .
C91 O84 C90 118.7(5) .
C91 O84 K1 118.2(4) .
C90 O84 K1 115.6(4) .
C96 O85 C97 116.4(6) .
C96 O85 K1 120.1(4) .
C97 O85 K1 113.8(4) .
C98 O86 C99 110.5(5) .
C98 O86 K1 107.0(3) .
C99 O86 K1 113.9(4) .
C82 C81 O81 125.2(6) .
C82 C81 C86 117.5(7) .
O81 C81 C86 117.3(6) .
C83 C82 C81 121.6(7) .
C82 C83 C84 120.9(7) .
C83 C84 C85 118.4(7) .
C86 C85 C84 120.7(7) .
C85 C86 O82 124.5(6) .
C85 C86 C81 120.8(7) .
O82 C86 C81 114.7(6) .
O82 C87 C88 108.5(5) .
O83 C88 C87 108.4(5) .
O83 C88 K1 45.3(2) .
C87 C88 K1 82.6(3) .
O83 C89 C90 108.7(5) .
O84 C90 C89 109.0(5) .
O84 C91 C92 124.4(7) .
O84 C91 C96 116.4(7) .
C92 C91 C96 119.2(8) .
C91 C92 C93 120.1(8) .
C94 C93 C92 120.2(8) .
C93 C94 C95 121.0(8) .
C96 C95 C94 118.3(8) .
C95 C96 O85 124.7(7) .
C95 C96 C91 121.2(7) .
O85 C96 C91 114.1(7) .
O85 C97 C98 109.0(6) .
O86 C98 C97 109.7(6) .
O86 C98 K1 49.5(3) .
C97 C98 K1 84.0(4) .
O86 C99 C100 109.6(6) .
O86 C99 K1 44.4(3) .
C100 C99 K1 81.2(4) .
O81 C100 C99 108.5(5) .
C104 O101 C101 107.2(8) .
C104 O101 K1 117.6(6) .
C101 O101 K1 124.9(6) .
O101 C101 C102 104.6(7) .
C103 C102 C101 103.8(8) .
C104 C103 C102 103.8(9) .
O101 C104 C103 104.2(9) .
O101 C104 K1 42.3(5) .
C103 C104 K1 110.7(8) .
C108 O102 C105 105.3(6) .
C108 O102 K1 126.3(5) .
C105 O102 K1 125.6(5) .
O102 C105 C106 106.1(7) .
C105 C106 C107 106.1(7) .
C108 C107 C106 103.4(7) .
O102 C108 C107 108.8(7) .
C113 C112 C111 111.9(10) .
C112 C113 C114 111.8(11) .
C113 C114 C115 104.3(10) .
C116 C115 C114 102.3(10) .
C121 C122 C123 113.8(6) .
C123 C123 C122 114.1(8) 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O42 2.334(4) .
Nd1 O2 2.336(4) .
Nd1 O41 2.358(4) .
Nd1 O1 2.363(4) .
Nd1 N2 2.613(5) .
Nd1 N1 2.635(5) .
Nd1 N41 2.652(5) .
Nd1 N42 2.682(5) .
O1 C1 1.281(7) .
O2 C20 1.278(7) .
N1 C7 1.287(8) .
N1 C8 1.398(8) .
N2 C14 1.279(7) .
N2 C13 1.401(8) .
C1 C6 1.403(8) .
C1 C2 1.459(9) .
C2 C3 1.350(8) .
C2 C21 1.522(8) .
C3 C4 1.409(9) .
C4 C5 1.363(9) .
C4 C25 1.509(9) .
C5 C6 1.405(9) .
C6 C7 1.435(9) .
C8 C9 1.404(9) .
C8 C13 1.408(9) .
C9 C10 1.387(9) .
C10 C11 1.373(10) .
C11 C12 1.371(9) .
C12 C13 1.367(8) .
C14 C15 1.423(8) .
C15 C16 1.380(8) .
C15 C20 1.456(9) .
C16 C17 1.374(8) .
C17 C18 1.409(9) .
C17 C29 1.521(9) .
C18 C19 1.396(8) .
C19 C20 1.426(8) .
C19 C33 1.523(9) .
C21 C23 1.514(8) .
C21 C24 1.536(8) .
C21 C22 1.539(8) .
C25 C27 1.514(9) .
C25 C28 1.517(9) .
C25 C26 1.524(10) .
C29 C32 1.509(9) .
C29 C30 1.523(9) .
C29 C31 1.547(9) .
C33 C35 1.506(8) .
C33 C34 1.523(8) .
C33 C36 1.528(8) .
O41 C41 1.300(7) .
O42 C60 1.292(7) .
N41 C47 1.287(8) .
N41 C48 1.403(7) .
N42 C54 1.293(7) .
N42 C53 1.419(8) .
C41 C46 1.412(9) .
C41 C42 1.439(8) .
C42 C43 1.368(9) .
C42 C61 1.520(8) .
C43 C44 1.404(8) .
C44 C45 1.379(9) .
C44 C65 1.529(9) .
C45 C46 1.419(9) .
C46 C47 1.438(9) .
C48 C49 1.403(8) .
C48 C53 1.413(8) .
C49 C50 1.376(8) .
C50 C51 1.377(9) .
C51 C52 1.362(8) .
C52 C53 1.406(8) .
C54 C55 1.436(9) .
C55 C60 1.410(9) .
C55 C56 1.435(7) .
C56 C57 1.352(9) .
C57 C58 1.402(8) .
C57 C69 1.545(8) .
C58 C59 1.378(8) .
C59 C60 1.437(8) .
C59 C73 1.528(9) .
C61 C63 1.521(8) .
C61 C62 1.525(8) .
C61 C64 1.528(8) .
C65 C67 1.508(9) .
C65 C66 1.525(9) .
C65 C68 1.529(9) .
C69 C72 1.527(9) .
C69 C71 1.533(8) .
C69 C70 1.537(10) .
C73 C76 1.506(9) .
C73 C75 1.530(8) .
C73 C74 1.543(8) .
K1 O101 2.670(6) .
K1 O83 2.690(4) .
K1 O102 2.690(6) .
K1 O86 2.691(4) .
K1 O85 2.740(5) .
K1 O82 2.757(5) .
K1 O84 2.780(4) .
K1 O81 2.793(4) .
K1 C98 3.383(6) .
K1 C88 3.497(6) .
K1 C99 3.515(6) .
K1 C104 3.517(13) .
O81 C81 1.376(7) .
O81 C100 1.414(7) .
O82 C86 1.387(8) .
O82 C87 1.438(6) .
O83 C88 1.434(7) .
O83 C89 1.435(7) .
O84 C91 1.361(8) .
O84 C90 1.428(7) .
O85 C96 1.374(8) .
O85 C97 1.420(7) .
O86 C98 1.410(7) .
O86 C99 1.420(7) .
C81 C82 1.374(9) .
C81 C86 1.404(9) .
C82 C83 1.351(10) .
C83 C84 1.378(9) .
C84 C85 1.386(9) .
C85 C86 1.356(9) .
C87 C88 1.485(8) .
C89 C90 1.464(8) .
C91 C92 1.371(9) .
C91 C96 1.393(9) .
C92 C93 1.377(10) .
C93 C94 1.365(10) .
C94 C95 1.391(10) .
C95 C96 1.372(9) .
C97 C98 1.512(9) .
C99 C100 1.480(9) .
O101 C104 1.366(10) .
O101 C101 1.379(9) .
C101 C102 1.494(12) .
C102 C103 1.460(12) .
C103 C104 1.411(13) .
O102 C108 1.408(9) .
O102 C105 1.421(8) .
C105 C106 1.469(10) .
C106 C107 1.504(10) .
C107 C108 1.449(10) .
C111 C112 1.516(9) .
C112 C113 1.469(9) .
C113 C114 1.518(8) .
C114 C115 1.543(9) .
C115 C116 1.505(9) .
C121 C122 1.504(9) .
C122 C123 1.519(9) .
C123 C123 1.513(13) 2_556
loop_
_cell_oxdiff_twin_id
_cell_oxdiff_twin_matrix_11
_cell_oxdiff_twin_matrix_12
_cell_oxdiff_twin_matrix_13
_cell_oxdiff_twin_matrix_21
_cell_oxdiff_twin_matrix_22
_cell_oxdiff_twin_matrix_23
_cell_oxdiff_twin_matrix_31
_cell_oxdiff_twin_matrix_32
_cell_oxdiff_twin_matrix_33
1 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000
2 -0.9998 -0.0001 0.0002 0.6068 0.0242 0.9752 0.6067 1.0246 -0.0253
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.5476 12456 30968
2 0.4524 12505 30968
