#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/12/4301206.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_4301206
loop_
_publ_author_name
'Miloslav Polášek'
'Jan Kotek'
'Petr Hermann'
'Ivana Císařová'
'Koen Binnemans'
'Ivan Lukeš'
_publ_section_title
;
Lanthanide(III) Complexes of Pyridine-N-Oxide Analogues of DOTA in Solution
and in the Solid State. A New Kind of Isomerism in Complexes of DOTA-like
Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              466
_journal_page_last               475
_journal_paper_doi               10.1021/ic801597z
_journal_volume                  48
_journal_year                    2009
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'C20 H30 Nd N5 O8, 7.5(H2 O), H Cl, Cl, K'
_chemical_formula_sum            'C20 H46 Cl2 K N5 Nd O15.5'
_chemical_formula_weight         858.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.9110(14)
_cell_angle_beta                 76.426(2)
_cell_angle_gamma                87.844(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1639(2)
_cell_length_b                   12.5348(4)
_cell_length_c                   16.6075(6)
_cell_measurement_reflns_used    5695
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_cell_volume                     1727.87(9)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11251
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.848
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.534
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0436P)²+3.6652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                5265
_reflns_number_total             6075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801597z_si_002_1.cif
_cod_data_source_block           ndpol
_cod_original_formula_sum        'C20 H46 Cl2 K N5 Nd O15.50'
_cod_database_code               4301206
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd -0.65521(2) -0.152237(19) -0.273879(15) 0.01430(9) Uani 1 1 d . . .
O1 O -0.6280(3) 0.0554(3) -0.3711(2) 0.0230(7) Uani 1 1 d . . .
H11 H -0.5528 0.0773 -0.4043 0.028 Uiso 1 1 d R . .
H12 H -0.6536 0.1118 -0.3618 0.028 Uiso 1 1 d R . .
N1 N -0.5466(4) -0.2717(3) -0.1307(2) 0.0182(8) Uani 1 1 d . . .
C2 C -0.4160(5) -0.3355(4) -0.1609(3) 0.0229(10) Uani 1 1 d . . .
H21 H -0.3295 -0.2823 -0.1924 0.027 Uiso 1 1 calc R . .
H22 H -0.3909 -0.3925 -0.1092 0.027 Uiso 1 1 calc R . .
C3 C -0.4473(5) -0.3936(4) -0.2203(3) 0.0228(10) Uani 1 1 d . . .
H31 H -0.3617 -0.4375 -0.2338 0.027 Uiso 1 1 calc R . .
H32 H -0.5336 -0.4469 -0.1886 0.027 Uiso 1 1 calc R . .
N4 N -0.4771(4) -0.3134(3) -0.3050(2) 0.0196(8) Uani 1 1 d . . .
C5 C -0.5481(5) -0.3810(4) -0.3452(3) 0.0220(10) Uani 1 1 d . . .
H51 H -0.4951 -0.4506 -0.3406 0.026 Uiso 1 1 calc R . .
H52 H -0.5384 -0.3367 -0.4077 0.026 Uiso 1 1 calc R . .
C6 C -0.7126(5) -0.4119(4) -0.3001(3) 0.0230(10) Uani 1 1 d . . .
H61 H -0.7535 -0.4546 -0.3289 0.028 Uiso 1 1 calc R . .
H62 H -0.7212 -0.4615 -0.2387 0.028 Uiso 1 1 calc R . .
N7 N -0.8032(4) -0.3109(3) -0.3021(2) 0.0189(8) Uani 1 1 d . . .
C8 C -0.9491(5) -0.3495(4) -0.2330(3) 0.0218(10) Uani 1 1 d . . .
H81 H -1.0211 -0.2907 -0.2463 0.026 Uiso 1 1 calc R . .
H82 H -0.9895 -0.4185 -0.2353 0.026 Uiso 1 1 calc R . .
C9 C -0.9287(5) -0.3727(4) -0.1413(3) 0.0237(10) Uani 1 1 d . . .
H91 H -1.0245 -0.3995 -0.0989 0.028 Uiso 1 1 calc R . .
H92 H -0.8595 -0.4334 -0.1275 0.028 Uiso 1 1 calc R . .
N10 N -0.8707(4) -0.2711(3) -0.1306(2) 0.0182(8) Uani 1 1 d . . .
C11 C -0.8165(5) -0.3103(4) -0.0462(3) 0.0214(10) Uani 1 1 d . . .
H111 H -0.8858 -0.3702 -0.0007 0.026 Uiso 1 1 calc R . .
H112 H -0.8162 -0.2467 -0.0260 0.026 Uiso 1 1 calc R . .
C12 C -0.6610(5) -0.3549(4) -0.0582(3) 0.0232(10) Uani 1 1 d . . .
H121 H -0.6298 -0.3748 -0.0029 0.028 Uiso 1 1 calc R . .
H122 H -0.6645 -0.4243 -0.0710 0.028 Uiso 1 1 calc R . .
C20 C -0.4816(5) -0.1938(4) -0.0970(3) 0.0189(9) Uani 1 1 d . . .
H201 H -0.4111 -0.1394 -0.1466 0.023 Uiso 1 1 calc R . .
H202 H -0.4245 -0.2391 -0.0553 0.023 Uiso 1 1 calc R . .
C21 C -0.5889(5) -0.1278(4) -0.0524(3) 0.0193(9) Uani 1 1 d . . .
N22 N -0.6705(4) -0.0486(3) -0.1006(2) 0.0182(8) Uani 1 1 d . . .
O22N O -0.6616(3) -0.0364(2) -0.18479(19) 0.0195(7) Uani 1 1 d . . .
C23 C -0.7604(5) 0.0203(4) -0.0666(3) 0.0264(11) Uani 1 1 d . . .
H231 H -0.8137 0.0746 -0.1018 0.032 Uiso 1 1 calc R . .
C24 C -0.7732(6) 0.0104(5) 0.0195(3) 0.0357(13) Uani 1 1 d . . .
H241 H -0.8340 0.0587 0.0425 0.043 Uiso 1 1 calc R . .
C25 C -0.6955(6) -0.0717(5) 0.0726(3) 0.0331(12) Uani 1 1 d . . .
H251 H -0.7056 -0.0807 0.1318 0.040 Uiso 1 1 calc R . .
C26 C -0.6032(5) -0.1392(4) 0.0353(3) 0.0263(11) Uani 1 1 d . . .
H261 H -0.5491 -0.1938 0.0697 0.032 Uiso 1 1 calc R . .
C30 C -0.3354(5) -0.2549(4) -0.3677(3) 0.0230(10) Uani 1 1 d . . .
H301 H -0.3459 -0.2367 -0.4279 0.028 Uiso 1 1 calc R . .
H302 H -0.2549 -0.3073 -0.3590 0.028 Uiso 1 1 calc R . .
C31 C -0.2910(5) -0.1460(4) -0.3579(3) 0.0187(9) Uani 1 1 d . . .
O311 O -0.3877(3) -0.0994(2) -0.31410(19) 0.0180(6) Uani 1 1 d . . .
O312 O -0.1616(3) -0.1021(3) -0.3955(2) 0.0232(7) Uani 1 1 d . . .
C40 C -0.8337(5) -0.2542(4) -0.3908(3) 0.0198(9) Uani 1 1 d . . .
H401 H -0.9225 -0.2104 -0.3855 0.024 Uiso 1 1 calc R . .
H402 H -0.8546 -0.3123 -0.4132 0.024 Uiso 1 1 calc R . .
C41 C -0.7044(5) -0.1757(4) -0.4566(3) 0.0187(10) Uani 1 1 d . . .
O411 O -0.6163(3) -0.1318(3) -0.42763(19) 0.0201(7) Uani 1 1 d . . .
O412 O -0.6921(4) -0.1553(3) -0.5378(2) 0.0280(8) Uani 1 1 d . . .
C50 C -0.9919(5) -0.1913(4) -0.1246(3) 0.0201(10) Uani 1 1 d . . .
H501 H -0.9699 -0.1464 -0.0916 0.024 Uiso 1 1 calc R . .
H502 H -1.0853 -0.2356 -0.0912 0.024 Uiso 1 1 calc R . .
C51 C -1.0141(5) -0.1104(4) -0.2133(3) 0.0165(9) Uani 1 1 d . . .
O511 O -0.9028(3) -0.0864(3) -0.27982(19) 0.0197(7) Uani 1 1 d . . .
O512 O -1.1392(3) -0.0673(3) -0.2150(2) 0.0235(7) Uani 1 1 d . . .
K1 K -1.19807(10) 0.06420(7) -0.34486(6) 0.01477(19) Uani 1 1 d . . .
Cl1 Cl -1.71049(13) 0.35558(10) -0.07697(8) 0.0283(3) Uani 1 1 d . . .
Cl2 Cl -1.17735(15) 0.37795(12) -0.20583(11) 0.0462(4) Uani 1 1 d . . .
O1W O -1.4140(3) 0.1168(3) -0.2599(2) 0.0224(7) Uani 1 1 d . . .
H11W H -1.4430 0.1818 -0.2518 0.027 Uiso 1 1 d R . .
H12W H -1.5005 0.0664 -0.2436 0.027 Uiso 1 1 d R . .
O2W O -1.0971(4) 0.2128(3) -0.3175(3) 0.0473(11) Uani 1 1 d . . .
H21W H -1.0134 0.2444 -0.3392 0.057 Uiso 1 1 d R . .
H22W H -1.1221 0.2647 -0.2895 0.057 Uiso 1 1 d R . .
O3W O -0.9487(3) 0.1021(3) -0.4346(2) 0.0249(7) Uani 1 1 d . . .
H31W H -0.9025 0.1019 -0.4937 0.030 Uiso 1 1 d R . .
H32W H -0.8941 0.0429 -0.4003 0.030 Uiso 1 1 d R . .
O4W O -1.4774(4) 0.3232(3) -0.2419(2) 0.0331(8) Uani 1 1 d . . .
H4W1 H -1.5389 0.3313 -0.2067 0.040 Uiso 1 1 d R . .
H4W2 H -1.4018 0.3497 -0.2371 0.040 Uiso 1 1 d R . .
O5W O -0.8832(5) -0.7467(3) -0.1752(3) 0.0489(11) Uani 1 1 d . . .
H51W H -0.9795 -0.7173 -0.1704 0.059 Uiso 1 1 d R . .
H52W H -0.8320 -0.7175 -0.1480 0.059 Uiso 1 1 d R . .
O6W O -0.7715(5) -0.7637(3) -0.3382(3) 0.0532(11) Uani 1 1 d . . .
H61W H -0.7946 -0.7564 -0.2795 0.064 Uiso 1 1 d R . .
H62W H -0.7562 -0.6976 -0.3797 0.064 Uiso 1 1 d R . .
O7W O -0.0494(7) -0.4636(5) -0.3978(4) 0.0214(13) Uani 0.50 1 d P . .
H71W H -0.0765 -0.4433 -0.4535 0.026 Uiso 0.50 1 d PR . .
H72W H -0.0105 -0.5387 -0.3840 0.026 Uiso 0.50 1 d PR . .
O8W O -0.2122(7) -0.4485(5) -0.5233(4) 0.0258(14) Uani 0.50 1 d P . .
H81W H -0.1335 -0.4748 -0.5466 0.031 Uiso 0.50 1 d PR . .
H82W H -0.2778 -0.5037 -0.4964 0.031 Uiso 0.50 1 d PR . .
O9W O -0.4272(7) -0.6305(5) -0.4347(4) 0.0221(14) Uani 0.50 1 d P . .
H91W H -0.4405 -0.6438 -0.3794 0.027 Uiso 0.50 1 d PR . .
H92W H -0.3925 -0.6907 -0.4426 0.027 Uiso 0.50 1 d PR . .
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'
Cl Cl 0.1484 0.1585 '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_
_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
O511 Nd1 O22N 83.42(10) . . ?
O511 Nd1 O411 87.74(10) . . ?
O22N Nd1 O411 139.94(10) . . ?
O511 Nd1 O311 146.25(10) . . ?
O22N Nd1 O311 81.91(10) . . ?
O411 Nd1 O311 84.27(10) . . ?
O511 Nd1 O1 72.46(10) . . ?
O22N Nd1 O1 70.28(10) . . ?
O411 Nd1 O1 69.79(10) . . ?
O311 Nd1 O1 74.00(10) . . ?
O511 Nd1 N4 140.60(11) . . ?
O22N Nd1 N4 134.10(10) . . ?
O411 Nd1 N4 70.40(11) . . ?
O311 Nd1 N4 65.71(10) . . ?
O1 Nd1 N4 125.00(10) . . ?
O511 Nd1 N7 73.55(11) . . ?
O22N Nd1 N7 145.81(10) . . ?
O411 Nd1 N7 65.10(10) . . ?
O311 Nd1 N7 130.45(10) . . ?
O1 Nd1 N7 123.50(10) . . ?
N4 Nd1 N7 67.62(11) . . ?
O511 Nd1 N10 66.03(10) . . ?
O22N Nd1 N10 80.24(11) . . ?
O411 Nd1 N10 130.61(11) . . ?
O311 Nd1 N10 139.73(10) . . ?
O1 Nd1 N10 131.14(10) . . ?
N4 Nd1 N10 103.58(11) . . ?
N7 Nd1 N10 67.52(11) . . ?
O511 Nd1 N1 129.20(10) . . ?
O22N Nd1 N1 71.20(10) . . ?
O411 Nd1 N1 138.81(10) . . ?
O311 Nd1 N1 73.38(10) . . ?
O1 Nd1 N1 132.09(10) . . ?
N4 Nd1 N1 68.95(11) . . ?
N7 Nd1 N1 104.35(11) . . ?
N10 Nd1 N1 66.75(11) . . ?
Nd1 O1 H11 117.4 . . ?
Nd1 O1 H12 132.8 . . ?
H11 O1 H12 100.1 . . ?
C20 N1 C12 110.8(3) . . ?
C20 N1 C2 104.8(3) . . ?
C12 N1 C2 109.2(3) . . ?
C20 N1 Nd1 111.3(2) . . ?
C12 N1 Nd1 112.7(2) . . ?
C2 N1 Nd1 107.7(2) . . ?
C3 C2 N1 113.0(4) . . ?
C3 C2 H21 109.0 . . ?
N1 C2 H21 109.0 . . ?
C3 C2 H22 109.0 . . ?
N1 C2 H22 109.0 . . ?
H21 C2 H22 107.8 . . ?
N4 C3 C2 113.8(4) . . ?
N4 C3 H31 108.8 . . ?
C2 C3 H31 108.8 . . ?
N4 C3 H32 108.8 . . ?
C2 C3 H32 108.8 . . ?
H31 C3 H32 107.7 . . ?
C30 N4 C3 110.7(3) . . ?
C30 N4 C5 109.3(3) . . ?
C3 N4 C5 108.2(3) . . ?
C30 N4 Nd1 107.4(2) . . ?
C3 N4 Nd1 109.7(2) . . ?
C5 N4 Nd1 111.4(2) . . ?
N4 C5 C6 112.1(3) . . ?
N4 C5 H51 109.2 . . ?
C6 C5 H51 109.2 . . ?
N4 C5 H52 109.2 . . ?
C6 C5 H52 109.2 . . ?
H51 C5 H52 107.9 . . ?
N7 C6 C5 113.3(4) . . ?
N7 C6 H61 108.9 . . ?
C5 C6 H61 108.9 . . ?
N7 C6 H62 108.9 . . ?
C5 C6 H62 108.9 . . ?
H61 C6 H62 107.7 . . ?
C40 N7 C6 110.2(3) . . ?
C40 N7 C8 109.8(3) . . ?
C6 N7 C8 109.0(3) . . ?
C40 N7 Nd1 105.8(2) . . ?
C6 N7 Nd1 111.7(2) . . ?
C8 N7 Nd1 110.4(3) . . ?
C9 C8 N7 111.7(3) . . ?
C9 C8 H81 109.3 . . ?
N7 C8 H81 109.3 . . ?
C9 C8 H82 109.3 . . ?
N7 C8 H82 109.3 . . ?
H81 C8 H82 107.9 . . ?
N10 C9 C8 113.3(4) . . ?
N10 C9 H91 108.9 . . ?
C8 C9 H91 108.9 . . ?
N10 C9 H92 108.9 . . ?
C8 C9 H92 108.9 . . ?
H91 C9 H92 107.7 . . ?
C50 N10 C9 109.9(3) . . ?
C50 N10 C11 109.2(3) . . ?
C9 N10 C11 108.5(3) . . ?
C50 N10 Nd1 105.5(2) . . ?
C9 N10 Nd1 111.2(3) . . ?
C11 N10 Nd1 112.5(2) . . ?
N10 C11 C12 112.5(4) . . ?
N10 C11 H111 109.1 . . ?
C12 C11 H111 109.1 . . ?
N10 C11 H112 109.1 . . ?
C12 C11 H112 109.1 . . ?
H111 C11 H112 107.8 . . ?
N1 C12 C11 113.6(4) . . ?
N1 C12 H121 108.8 . . ?
C11 C12 H121 108.8 . . ?
N1 C12 H122 108.8 . . ?
C11 C12 H122 108.8 . . ?
H121 C12 H122 107.7 . . ?
N1 C20 C21 117.3(3) . . ?
N1 C20 H201 108.0 . . ?
C21 C20 H201 108.0 . . ?
N1 C20 H202 108.0 . . ?
C21 C20 H202 108.0 . . ?
H201 C20 H202 107.2 . . ?
N22 C21 C26 118.0(4) . . ?
N22 C21 C20 119.0(4) . . ?
C26 C21 C20 122.9(4) . . ?
O22N N22 C23 118.1(4) . . ?
O22N N22 C21 119.7(3) . . ?
C23 N22 C21 122.2(4) . . ?
N22 O22N Nd1 139.7(2) . . ?
N22 C23 C24 120.0(4) . . ?
N22 C23 H231 120.0 . . ?
C24 C23 H231 120.0 . . ?
C23 C24 C25 120.2(5) . . ?
C23 C24 H241 119.9 . . ?
C25 C24 H241 119.9 . . ?
C26 C25 C24 118.1(5) . . ?
C26 C25 H251 120.9 . . ?
C24 C25 H251 120.9 . . ?
C25 C26 C21 121.5(5) . . ?
C25 C26 H261 119.3 . . ?
C21 C26 H261 119.3 . . ?
N4 C30 C31 114.2(4) . . ?
N4 C30 H301 108.7 . . ?
C31 C30 H301 108.7 . . ?
N4 C30 H302 108.7 . . ?
C31 C30 H302 108.7 . . ?
H301 C30 H302 107.6 . . ?
O312 C31 O311 121.6(4) . . ?
O312 C31 C30 118.9(4) . . ?
O311 C31 C30 119.4(4) . . ?
O312 C31 K1 59.2(2) . 1_655 ?
O311 C31 K1 62.4(2) . 1_655 ?
C30 C31 K1 178.0(3) . 1_655 ?
C31 O311 Nd1 122.2(3) . . ?
C31 O311 K1 91.5(2) . 1_655 ?
Nd1 O311 K1 143.31(12) . 1_655 ?
C31 O312 K1 95.4(3) . 1_655 ?
N7 C40 C41 112.7(4) . . ?
N7 C40 H401 109.0 . . ?
C41 C40 H401 109.0 . . ?
N7 C40 H402 109.0 . . ?
C41 C40 H402 109.0 . . ?
H401 C40 H402 107.8 . . ?
O412 C41 O411 123.4(4) . . ?
O412 C41 C40 118.1(4) . . ?
O411 C41 C40 118.5(4) . . ?
O412 C41 K1 23.8(2) . 2_354 ?
O411 C41 K1 128.1(3) . 2_354 ?
C40 C41 K1 107.5(3) . 2_354 ?
C41 O411 Nd1 123.7(3) . . ?
C41 O412 K1 143.5(3) . 2_354 ?
N10 C50 C51 114.6(3) . . ?
N10 C50 H501 108.6 . . ?
C51 C50 H501 108.6 . . ?
N10 C50 H502 108.6 . . ?
C51 C50 H502 108.6 . . ?
H501 C50 H502 107.6 . . ?
O512 C51 O511 124.4(4) . . ?
O512 C51 C50 117.6(4) . . ?
O511 C51 C50 118.0(3) . . ?
O512 C51 K1 37.6(2) . . ?
O511 C51 K1 86.8(2) . . ?
C50 C51 K1 155.1(3) . . ?
C51 O511 Nd1 124.6(3) . . ?
C51 O511 K1 71.3(2) . . ?
Nd1 O511 K1 163.30(12) . . ?
C51 O512 K1 123.6(3) . . ?
O412 K1 O2W 104.70(14) 2_354 . ?
O412 K1 O512 164.22(12) 2_354 . ?
O2W K1 O512 89.04(14) . . ?
O412 K1 O1W 83.97(11) 2_354 . ?
O2W K1 O1W 78.85(12) . . ?
O512 K1 O1W 91.27(11) . . ?
O412 K1 O3W 94.27(11) 2_354 . ?
O2W K1 O3W 74.35(12) . . ?
O512 K1 O3W 96.94(11) . . ?
O1W K1 O3W 151.77(12) . . ?
O412 K1 O312 88.24(11) 2_354 1_455 ?
O2W K1 O312 149.93(12) . 1_455 ?
O512 K1 O312 83.35(11) . 1_455 ?
O1W K1 O312 130.18(11) . 1_455 ?
O3W K1 O312 77.75(10) . 1_455 ?
O412 K1 O311 82.87(11) 2_354 1_455 ?
O2W K1 O311 155.42(12) . 1_455 ?
O512 K1 O311 81.45(10) . 1_455 ?
O1W K1 O311 78.75(10) . 1_455 ?
O3W K1 O311 129.11(11) . 1_455 ?
O312 K1 O311 51.44(9) 1_455 1_455 ?
O412 K1 C31 85.44(12) 2_354 1_455 ?
O2W K1 C31 169.63(14) . 1_455 ?
O512 K1 C31 81.24(12) . 1_455 ?
O1W K1 C31 104.82(11) . 1_455 ?
O3W K1 C31 103.11(12) . 1_455 ?
O312 K1 C31 25.38(10) 1_455 1_455 ?
O311 K1 C31 26.07(10) 1_455 1_455 ?
O412 K1 C51 163.43(12) 2_354 . ?
O2W K1 C51 87.87(13) . . ?
O512 K1 C51 18.84(10) . . ?
O1W K1 C51 109.44(11) . . ?
O3W K1 C51 78.52(11) . . ?
O312 K1 C51 75.70(11) 1_455 . ?
O311 K1 C51 90.11(10) 1_455 . ?
C31 K1 C51 81.76(11) 1_455 . ?
O412 K1 O511 145.99(10) 2_354 . ?
O2W K1 O511 86.09(12) . . ?
O512 K1 O511 40.68(9) . . ?
O1W K1 O511 130.02(9) . . ?
O3W K1 O511 57.08(9) . . ?
O312 K1 O511 69.28(9) 1_455 . ?
O311 K1 O511 100.73(8) 1_455 . ?
C31 K1 O511 84.18(10) 1_455 . ?
C51 K1 O511 21.85(9) . . ?
O412 K1 C41 12.67(11) 2_354 2_354 ?
O2W K1 C41 108.52(14) . 2_354 ?
O512 K1 C41 161.83(11) . 2_354 ?
O1W K1 C41 96.57(10) . 2_354 ?
O3W K1 C41 83.81(11) . 2_354 ?
O312 K1 C41 79.06(10) 1_455 2_354 ?
O311 K1 C41 84.03(10) 1_455 2_354 ?
C31 K1 C41 80.92(11) 1_455 2_354 ?
C51 K1 C41 151.69(10) . 2_354 ?
O511 K1 C41 133.34(9) . 2_354 ?
O412 K1 H11W 81.5 2_354 . ?
O2W K1 H11W 68.4 . . ?
O512 K1 H11W 96.8 . . ?
O1W K1 H11W 12.0 . . ?
O3W K1 H11W 139.9 . . ?
O312 K1 H11W 141.3 1_455 . ?
O311 K1 H11W 90.2 1_455 . ?
C31 K1 H11W 116.2 1_455 . ?
C51 K1 H11W 113.6 . . ?
O511 K1 H11W 131.8 . . ?
C41 K1 H11W 94.1 2_354 . ?
O412 K1 H12W 81.7 2_354 . ?
O2W K1 H12W 96.3 . . ?
O512 K1 H12W 89.2 . . ?
O1W K1 H12W 17.6 . . ?
O3W K1 H12W 168.6 . . ?
O312 K1 H12W 112.6 1_455 . ?
O311 K1 H12W 61.1 1_455 . ?
C31 K1 H12W 87.2 1_455 . ?
C51 K1 H12W 108.0 . . ?
O511 K1 H12W 129.9 . . ?
C41 K1 H12W 93.3 2_354 . ?
H11W K1 H12W 29.2 . . ?
O412 K1 H21W 104.3 2_354 . ?
O2W K1 H21W 12.7 . . ?
O512 K1 H21W 90.8 . . ?
O1W K1 H21W 91.4 . . ?
O3W K1 H21W 61.6 . . ?
O312 K1 H21W 138.0 1_455 . ?
O311 K1 H21W 167.3 1_455 . ?
C31 K1 H21W 162.0 1_455 . ?
C51 K1 H21W 85.6 . . ?
O511 K1 H21W 79.4 . . ?
C41 K1 H21W 105.3 2_354 . ?
H11W K1 H21W 80.6 . . ?
H12W K1 H21W 108.9 . . ?
O412 K1 H32W 112.4 2_354 . ?
O2W K1 H32W 78.5 . . ?
O512 K1 H32W 77.5 . . ?
O1W K1 H32W 154.8 . . ?
O3W K1 H32W 19.9 . . ?
O312 K1 H32W 71.5 1_455 . ?
O311 K1 H32W 120.8 1_455 . ?
C31 K1 H32W 95.8 1_455 . ?
C51 K1 H32W 58.9 . . ?
O511 K1 H32W 37.2 . . ?
C41 K1 H32W 100.9 2_354 . ?
H11W K1 H32W 146.5 . . ?
H12W K1 H32W 165.7 . . ?
H21W K1 H32W 66.7 . . ?
K1 O1W H11W 134.5 . . ?
K1 O1W H12W 113.9 . . ?
H11W O1W H12W 109.1 . . ?
K1 O2W H21W 128.2 . . ?
K1 O2W H22W 142.6 . . ?
H21W O2W H22W 88.9 . . ?
K1 O3W H31W 133.6 . . ?
K1 O3W H32W 102.9 . . ?
H31W O3W H32W 99.5 . . ?
H4W1 O4W H4W2 105.1 . . ?
H51W O5W H52W 108.2 . . ?
H61W O6W H62W 110.6 . . ?
H71W O7W H72W 108.0 . . ?
H81W O8W H82W 107.4 . . ?
H91W O9W H92W 106.2 . . ?
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 O511 2.397(3) . ?
Nd1 O22N 2.409(3) . ?
Nd1 O411 2.413(3) . ?
Nd1 O311 2.435(3) . ?
Nd1 O1 2.506(3) . ?
Nd1 N4 2.669(3) . ?
Nd1 N7 2.681(4) . ?
Nd1 N10 2.692(3) . ?
Nd1 N1 2.706(4) . ?
O1 H11 0.7629 . ?
O1 H12 0.7924 . ?
N1 C20 1.488(6) . ?
N1 C12 1.491(6) . ?
N1 C2 1.503(5) . ?
C2 C3 1.501(6) . ?
C2 H21 0.9700 . ?
C2 H22 0.9700 . ?
C3 N4 1.485(6) . ?
C3 H31 0.9700 . ?
C3 H32 0.9700 . ?
N4 C30 1.482(6) . ?
N4 C5 1.496(6) . ?
C5 C6 1.513(6) . ?
C5 H51 0.9700 . ?
C5 H52 0.9700 . ?
C6 N7 1.482(6) . ?
C6 H61 0.9700 . ?
C6 H62 0.9700 . ?
N7 C40 1.476(5) . ?
N7 C8 1.506(5) . ?
C8 C9 1.501(6) . ?
C8 H81 0.9700 . ?
C8 H82 0.9700 . ?
C9 N10 1.481(6) . ?
C9 H91 0.9700 . ?
C9 H92 0.9700 . ?
N10 C50 1.476(5) . ?
N10 C11 1.505(5) . ?
C11 C12 1.506(6) . ?
C11 H111 0.9700 . ?
C11 H112 0.9700 . ?
C12 H121 0.9700 . ?
C12 H122 0.9700 . ?
C20 C21 1.496(6) . ?
C20 H201 0.9700 . ?
C20 H202 0.9700 . ?
C21 N22 1.356(6) . ?
C21 C26 1.385(6) . ?
N22 O22N 1.334(4) . ?
N22 C23 1.350(6) . ?
C23 C24 1.366(7) . ?
C23 H231 0.9300 . ?
C24 C25 1.389(7) . ?
C24 H241 0.9300 . ?
C25 C26 1.377(7) . ?
C25 H251 0.9300 . ?
C26 H261 0.9300 . ?
C30 C31 1.512(6) . ?
C30 H301 0.9700 . ?
C30 H302 0.9700 . ?
C31 O312 1.246(5) . ?
C31 O311 1.273(5) . ?
C31 K1 2.895(5) 1_655 ?
O311 K1 2.566(3) 1_655 ?
O312 K1 2.498(3) 1_655 ?
C40 C41 1.508(6) . ?
C40 H401 0.9700 . ?
C40 H402 0.9700 . ?
C41 O412 1.256(5) . ?
C41 O411 1.262(5) . ?
C41 K1 3.405(4) 2_354 ?
O412 K1 2.312(3) 2_354 ?
C50 C51 1.512(6) . ?
C50 H501 0.9700 . ?
C50 H502 0.9700 . ?
C51 O512 1.251(5) . ?
C51 O511 1.268(5) . ?
C51 K1 3.228(4) . ?
O511 K1 3.402(3) . ?
O512 K1 2.363(3) . ?
K1 O412 2.312(3) 2_354 ?
K1 O2W 2.338(4) . ?
K1 O1W 2.367(3) . ?
K1 O3W 2.375(3) . ?
K1 O312 2.498(3) 1_455 ?
K1 O311 2.566(3) 1_455 ?
K1 C31 2.895(5) 1_455 ?
K1 C41 3.405(4) 2_354 ?
K1 H11W 3.0593 . ?
K1 H12W 2.8895 . ?
K1 H21W 2.9138 . ?
K1 H32W 2.7557 . ?
O1W H11W 0.8929 . ?
O1W H12W 0.9566 . ?
O2W H21W 0.8154 . ?
O2W H22W 0.9211 . ?
O3W H31W 0.9744 . ?
O3W H32W 0.9630 . ?
O4W H4W1 0.7439 . ?
O4W H4W2 0.8112 . ?
O5W H51W 0.9411 . ?
O5W H52W 0.8893 . ?
O6W H61W 0.9857 . ?
O6W H62W 0.8564 . ?
O7W H71W 0.9562 . ?
O7W H72W 0.9620 . ?
O8W H81W 0.8494 . ?
O8W H82W 0.8502 . ?
O9W H91W 0.8505 . ?
O9W H92W 0.8497 . ?
