#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/89/7008908.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_7008908
loop_
_publ_author_name
'Platas, Carlos'
'Avecilla, Fernando'
'de Blas, Andrés'
'Rodríguez-Blas, Teresa'
'Geraldes, Carlos F. G. C.'
'Tóth, Éva'
'Merbach, André E.'
'Bünzli, Jean-Claude G.'
_publ_section_title
;
 Mono- and bimetallic lanthanide(III) phenolic cryptates obtained by
 template reaction: solid state structure, photophysical properties and
 relaxivity †
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              611
_journal_paper_doi               10.1039/a906675f
_journal_year                    2000
_chemical_formula_sum            'C43 H55 Dy N13 O12.5'
_chemical_formula_weight         1116.50
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.471(15)
_cell_angle_beta                 92.50(2)
_cell_angle_gamma                96.038(18)
_cell_formula_units_Z            2
_cell_length_a                   10.067(4)
_cell_length_b                   12.5040(19)
_cell_length_c                   18.897(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2351.3(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_sigmaI/netI    0.2709
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15662
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_T_max  0.9213
_exptl_absorpt_correction_T_min  0.5932
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.072
_refine_diff_density_min         -1.564
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         11128
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.2123
_refine_ls_R_factor_gt           0.0889
_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)+(0.0229P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                5126
_reflns_number_total             11128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a906675f.txt
_cod_data_source_block           (4)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2351.3(10)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C43 H55 Dy N13 O12.50'
_cod_database_code               7008908
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.16974(6) 0.35997(4) 0.24301(3) 0.02844(15) Uani 1 d . . .
O1 O 0.3417(6) 0.3642(4) 0.3276(3) 0.0282(16) Uani 1 d . . .
O2 O 0.1629(6) 0.1931(5) 0.2904(4) 0.0341(17) Uani 1 d . . .
O3 O 0.3550(7) 0.3332(5) 0.1808(3) 0.0378(18) Uani 1 d . . .
O4 O -0.0909(9) 0.1131(6) 0.1332(5) 0.079(3) Uani 1 d . . .
O5 O 0.1139(9) 0.1958(5) 0.1456(4) 0.052(2) Uani 1 d . . .
O6 O -0.0447(6) 0.2631(5) 0.2024(4) 0.0388(18) Uani 1 d . . .
N1 N 0.2824(8) 0.5497(6) 0.2677(4) 0.0273(19) Uani 1 d . . .
N2 N -0.0021(8) 0.5115(6) 0.2460(4) 0.029(2) Uani 1 d . . .
N3 N 0.1213(8) 0.4269(6) 0.1258(4) 0.035(2) Uani 1 d . . .
N4 N 0.0327(7) 0.3654(6) 0.3513(4) 0.0226(18) Uani 1 d . . .
N5 N 0.4206(8) 0.1999(6) 0.3927(4) 0.030(2) Uani 1 d . . .
H5 H 0.3605 0.2197 0.3645 0.036 Uiso 1 calc R . .
N6 N 0.5763(9) 0.2478(6) 0.2150(5) 0.042(2) Uani 1 d . . .
H6 H 0.5053 0.2714 0.2314 0.050 Uiso 1 calc R . .
N7 N 0.5164(8) 0.0401(6) 0.2869(5) 0.037(2) Uani 1 d . . .
N8 N 0.2443(9) 0.0138(6) 0.2284(5) 0.040(2) Uani 1 d . . .
H8 H 0.2430 0.0820 0.2258 0.049 Uiso 1 calc R . .
N9 N -0.0104(11) 0.1878(7) 0.1581(5) 0.047(3) Uani 1 d . . .
N1X N 0.2602(10) 0.7937(7) 0.4260(5) 0.044(2) Uani 1 d . . .
O1X O 0.3446(10) 0.8537(6) 0.4647(5) 0.083(3) Uani 1 d . . .
O2X O 0.1931(10) 0.7163(6) 0.4480(4) 0.075(3) Uani 1 d . . .
O3X O 0.2451(8) 0.8148(6) 0.3647(4) 0.061(2) Uani 1 d . . .
C1 C 0.4491(12) -0.0613(8) 0.2475(7) 0.063(4) Uani 1 d . . .
H1A H 0.5158 -0.1019 0.2253 0.075 Uiso 1 calc R . .
H1B H 0.4045 -0.1055 0.2808 0.075 Uiso 1 calc R . .
C2 C 0.3494(11) -0.0389(8) 0.1919(6) 0.044(3) Uani 1 d . . .
H2A H 0.3917 0.0081 0.1594 0.053 Uiso 1 calc R . .
H2B H 0.3115 -0.1057 0.1648 0.053 Uiso 1 calc R . .
C3 C 0.1541(11) -0.0343(8) 0.2638(6) 0.042(3) Uani 1 d . . .
H3 H 0.1434 -0.1094 0.2577 0.051 Uiso 1 calc R . .
C4 C 0.0689(10) 0.0169(8) 0.3115(6) 0.035(3) Uani 1 d . . .
C5 C -0.0152(11) -0.0481(8) 0.3507(6) 0.042(3) Uani 1 d . . .
H5 H -0.0191 -0.1228 0.3421 0.051 Uiso 1 calc R . .
C6 C -0.0918(11) -0.0045(9) 0.4015(6) 0.046(3) Uani 1 d . . .
C7 C -0.0856(10) 0.1081(8) 0.4115(5) 0.036(3) Uani 1 d . . .
H7 H -0.1364 0.1391 0.4462 0.043 Uiso 1 calc R . .
C8 C -0.0081(9) 0.1750(7) 0.3724(5) 0.027(2) Uani 1 d . . .
C9 C 0.0786(10) 0.1321(7) 0.3226(5) 0.030(2) Uani 1 d . . .
C10 C -0.1776(12) -0.0760(9) 0.4461(6) 0.059(4) Uani 1 d . . .
H10A H -0.2051 -0.0330 0.4865 0.089 Uiso 1 calc R . .
H10B H -0.1268 -0.1308 0.4620 0.089 Uiso 1 calc R . .
H10C H -0.2551 -0.1095 0.4178 0.089 Uiso 1 calc R . .
C11 C -0.0177(10) 0.2907(7) 0.3866(5) 0.027(2) Uani 1 d . . .
H11 H -0.0656 0.3121 0.4256 0.033 Uiso 1 calc R . .
C12 C -0.0098(10) 0.4731(7) 0.3714(5) 0.034(3) Uani 1 d . . .
H12A H 0.0676 0.5254 0.3844 0.041 Uiso 1 calc R . .
H12B H -0.0663 0.4707 0.4116 0.041 Uiso 1 calc R . .
C13 C -0.0866(10) 0.5043(7) 0.3072(5) 0.037(3) Uani 1 d . . .
H13A H -0.1631 0.4509 0.2945 0.045 Uiso 1 calc R . .
H13B H -0.1197 0.5735 0.3192 0.045 Uiso 1 calc R . .
C14 C 0.5301(11) 0.0363(8) 0.3632(6) 0.047(3) Uani 1 d . . .
H14A H 0.6147 0.0761 0.3811 0.057 Uiso 1 calc R . .
H14B H 0.5319 -0.0382 0.3732 0.057 Uiso 1 calc R . .
C15 C 0.4176(10) 0.0835(7) 0.4021(6) 0.038(3) Uani 1 d . . .
H15A H 0.3323 0.0457 0.3836 0.046 Uiso 1 calc R . .
H15B H 0.4275 0.0742 0.4524 0.046 Uiso 1 calc R . .
C16 C 0.5069(10) 0.2720(8) 0.4239(5) 0.030(2) Uani 1 d . . .
H16 H 0.5639 0.2499 0.4583 0.036 Uiso 1 calc R . .
C17 C 0.5263(9) 0.3827(7) 0.4120(5) 0.023(2) Uani 1 d . . .
C18 C 0.6324(9) 0.4477(7) 0.4506(5) 0.029(2) Uani 1 d . . .
H18 H 0.6854 0.4174 0.4831 0.034 Uiso 1 calc R . .
C19 C 0.6596(10) 0.5560(8) 0.4411(5) 0.031(3) Uani 1 d . . .
C20 C 0.5740(10) 0.5981(7) 0.3933(5) 0.032(3) Uani 1 d . . .
H20 H 0.5887 0.6714 0.3876 0.039 Uiso 1 calc R . .
C21 C 0.4688(9) 0.5371(7) 0.3539(5) 0.026(2) Uani 1 d . . .
C22 C 0.4384(9) 0.4262(7) 0.3614(5) 0.027(2) Uani 1 d . . .
C23 C 0.7717(10) 0.6277(7) 0.4834(5) 0.041(3) Uani 1 d . . .
H23A H 0.8126 0.5872 0.5174 0.061 Uiso 1 calc R . .
H23B H 0.7363 0.6884 0.5079 0.061 Uiso 1 calc R . .
H23C H 0.8373 0.6530 0.4517 0.061 Uiso 1 calc R . .
C24 C 0.3855(11) 0.5911(7) 0.3074(5) 0.034(3) Uani 1 d . . .
H24 H 0.4097 0.6647 0.3060 0.040 Uiso 1 calc R . .
C25 C 0.2126(10) 0.6247(7) 0.2282(5) 0.034(3) Uani 1 d . . .
H25A H 0.2102 0.6023 0.1775 0.041 Uiso 1 calc R . .
H25B H 0.2593 0.6970 0.2368 0.041 Uiso 1 calc R . .
C26 C 0.0742(10) 0.6241(7) 0.2526(5) 0.038(3) Uani 1 d . . .
H26A H 0.0257 0.6702 0.2247 0.045 Uiso 1 calc R . .
H26B H 0.0780 0.6543 0.3019 0.045 Uiso 1 calc R . .
C27 C 0.6427(10) 0.0792(8) 0.2571(6) 0.043(3) Uani 1 d . . .
H27A H 0.6412 0.0514 0.2074 0.051 Uiso 1 calc R . .
H27B H 0.7160 0.0511 0.2819 0.051 Uiso 1 calc R . .
C28 C 0.6681(10) 0.2026(8) 0.2632(6) 0.043(3) Uani 1 d . . .
H28A H 0.6567 0.2314 0.3118 0.052 Uiso 1 calc R . .
H28B H 0.7596 0.2239 0.2520 0.052 Uiso 1 calc R . .
C29 C 0.5986(11) 0.2536(8) 0.1480(7) 0.047(3) Uani 1 d . . .
H29 H 0.6772 0.2291 0.1320 0.056 Uiso 1 calc R . .
C30 C 0.5172(12) 0.2924(8) 0.0989(6) 0.043(3) Uani 1 d . . .
C31 C 0.5545(11) 0.2934(9) 0.0298(6) 0.053(3) Uani 1 d . . .
H31 H 0.6352 0.2672 0.0192 0.064 Uiso 1 calc R . .
C32 C 0.4823(14) 0.3300(9) -0.0255(6) 0.054(3) Uani 1 d . . .
C33 C 0.3620(13) 0.3676(8) -0.0081(6) 0.051(3) Uani 1 d . . .
H33 H 0.3115 0.3933 -0.0439 0.061 Uiso 1 calc R . .
C34 C 0.3113(11) 0.3694(8) 0.0599(6) 0.040(3) Uani 1 d . . .
C35 C 0.3897(11) 0.3332(7) 0.1147(5) 0.031(2) Uani 1 d . . .
C36 C 0.5303(14) 0.3323(11) -0.1002(6) 0.081(5) Uani 1 d . . .
H36A H 0.4886 0.2700 -0.1297 0.121 Uiso 1 calc R . .
H36B H 0.6257 0.3318 -0.0990 0.121 Uiso 1 calc R . .
H36C H 0.5070 0.3967 -0.1194 0.121 Uiso 1 calc R . .
C37 C 0.1869(11) 0.4160(8) 0.0695(6) 0.039(3) Uani 1 d . . .
H37 H 0.1496 0.4414 0.0294 0.047 Uiso 1 calc R . .
C38 C 0.0007(11) 0.4830(8) 0.1153(6) 0.045(3) Uani 1 d . . .
H38A H -0.0525 0.4466 0.0743 0.053 Uiso 1 calc R . .
H38B H 0.0283 0.5564 0.1050 0.053 Uiso 1 calc R . .
C39 C -0.0845(10) 0.4869(8) 0.1783(5) 0.037(3) Uani 1 d . . .
H39A H -0.1450 0.5417 0.1742 0.045 Uiso 1 calc R . .
H39B H -0.1381 0.4177 0.1787 0.045 Uiso 1 calc R . .
N2X N 0.0852(15) 0.7522(13) 0.0551(8) 0.091(4) Uani 1 d DU . .
O4X O 0.150(2) 0.686(2) 0.0292(15) 0.121(10) Uani 0.60(3) d PDU A 1
O5X O -0.032(2) 0.756(4) 0.039(3) 0.187(17) Uani 0.60(3) d PDU A 1
O4A O 0.130(4) 0.761(4) -0.0027(14) 0.157(14) Uani 0.40(3) d PDU A 2
O5A O -0.032(2) 0.717(4) 0.053(4) 0.120(15) Uani 0.40(3) d PDU A 2
O6X O 0.1126(12) 0.7899(10) 0.1155(7) 0.124(4) Uani 1 d DU . .
C1S C -0.1871(15) -0.1517(11) 0.1690(8) 0.091(5) Uani 1 d . . .
H1S1 H -0.2602 -0.1535 0.1344 0.136 Uiso 1 calc R . .
H1S2 H -0.1172 -0.1887 0.1482 0.136 Uiso 1 calc R . .
H1S3 H -0.1535 -0.0780 0.1841 0.136 Uiso 1 calc R . .
C2S C -0.2332(15) -0.2046(13) 0.2299(9) 0.070(4) Uani 1 d . . .
N1S N -0.2703(15) -0.2476(11) 0.2743(8) 0.102(5) Uani 1 d . . .
N2S N 0.5945(16) -0.0056(14) 0.0726(9) 0.125(6) Uani 1 d . . .
C3S C 0.7826(19) -0.0411(12) -0.0122(8) 0.119(7) Uani 1 d . . .
H3S1 H 0.8580 -0.0584 0.0157 0.179 Uiso 1 calc R . .
H3S2 H 0.8079 0.0222 -0.0355 0.179 Uiso 1 calc R . .
H3S3 H 0.7532 -0.1006 -0.0473 0.179 Uiso 1 calc R . .
C4S C 0.676(2) -0.0211(13) 0.0336(10) 0.092(6) Uani 1 d . . .
O1W O 0.349(4) 0.192(3) 0.247(2) 0.277(19) Uiso 0.50 d P . .
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'
Dy Dy -0.1892 4.4098 '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
O3 Dy1 O1 74.6(2) . . ?
O3 Dy1 O2 93.8(2) . . ?
O1 Dy1 O2 70.1(2) . . ?
O3 Dy1 O6 120.0(2) . . ?
O1 Dy1 O6 142.4(2) . . ?
O2 Dy1 O6 74.2(2) . . ?
O3 Dy1 N3 75.6(3) . . ?
O1 Dy1 N3 140.4(3) . . ?
O2 Dy1 N3 137.5(2) . . ?
O6 Dy1 N3 76.1(3) . . ?
O3 Dy1 N1 83.5(2) . . ?
O1 Dy1 N1 70.6(2) . . ?
O2 Dy1 N1 139.8(2) . . ?
O6 Dy1 N1 140.5(2) . . ?
N3 Dy1 N1 80.8(2) . . ?
O3 Dy1 N4 155.4(2) . . ?
O1 Dy1 N4 82.0(2) . . ?
O2 Dy1 N4 70.7(2) . . ?
O6 Dy1 N4 75.2(2) . . ?
N3 Dy1 N4 128.7(2) . . ?
N1 Dy1 N4 95.9(2) . . ?
O3 Dy1 O5 70.3(3) . . ?
O1 Dy1 O5 121.5(2) . . ?
O2 Dy1 O5 67.4(2) . . ?
O6 Dy1 O5 50.6(2) . . ?
N3 Dy1 O5 70.3(2) . . ?
N1 Dy1 O5 144.7(3) . . ?
N4 Dy1 O5 117.8(3) . . ?
O3 Dy1 N2 133.5(2) . . ?
O1 Dy1 N2 122.3(2) . . ?
O2 Dy1 N2 132.1(2) . . ?
O6 Dy1 N2 74.9(2) . . ?
N3 Dy1 N2 65.5(3) . . ?
N1 Dy1 N2 66.5(2) . . ?
N4 Dy1 N2 66.5(2) . . ?
O5 Dy1 N2 115.8(2) . . ?
C22 O1 Dy1 143.2(6) . . ?
C9 O2 Dy1 137.2(6) . . ?
C35 O3 Dy1 137.6(7) . . ?
N9 O5 Dy1 92.3(6) . . ?
N9 O6 Dy1 101.8(6) . . ?
C24 N1 C25 116.4(8) . . ?
C24 N1 Dy1 132.6(6) . . ?
C25 N1 Dy1 111.0(6) . . ?
C13 N2 C39 110.5(8) . . ?
C13 N2 C26 108.0(7) . . ?
C39 N2 C26 112.4(7) . . ?
C13 N2 Dy1 110.7(5) . . ?
C39 N2 Dy1 104.9(5) . . ?
C26 N2 Dy1 110.4(5) . . ?
C37 N3 C38 112.9(8) . . ?
C37 N3 Dy1 127.8(7) . . ?
C38 N3 Dy1 119.3(6) . . ?
C11 N4 C12 114.8(8) . . ?
C11 N4 Dy1 131.7(6) . . ?
C12 N4 Dy1 113.0(6) . . ?
C16 N5 C15 123.5(8) . . ?
C29 N6 C28 122.1(10) . . ?
C14 N7 C27 112.3(8) . . ?
C14 N7 C1 114.0(9) . . ?
C27 N7 C1 113.3(8) . . ?
C3 N8 C2 124.9(9) . . ?
O4 N9 O5 123.8(10) . . ?
O4 N9 O6 121.2(11) . . ?
O5 N9 O6 114.9(9) . . ?
O3X N1X O1X 116.8(11) . . ?
O3X N1X O2X 121.1(10) . . ?
O1X N1X O2X 122.1(10) . . ?
C2 C1 N7 111.8(9) . . ?
N8 C2 C1 107.4(9) . . ?
N8 C3 C4 126.1(10) . . ?
C5 C4 C3 118.3(10) . . ?
C5 C4 C9 121.5(10) . . ?
C3 C4 C9 120.0(10) . . ?
C6 C5 C4 121.7(10) . . ?
C5 C6 C7 117.3(10) . . ?
C5 C6 C10 121.0(11) . . ?
C7 C6 C10 121.7(11) . . ?
C8 C7 C6 123.1(10) . . ?
C7 C8 C9 120.6(9) . . ?
C7 C8 C11 116.5(10) . . ?
C9 C8 C11 122.8(9) . . ?
O2 C9 C8 122.3(9) . . ?
O2 C9 C4 122.1(10) . . ?
C8 C9 C4 115.6(9) . . ?
N4 C11 C8 126.8(9) . . ?
N4 C12 C13 107.0(7) . . ?
N2 C13 C12 111.4(8) . . ?
N7 C14 C15 112.8(8) . . ?
N5 C15 C14 109.8(8) . . ?
N5 C16 C17 127.1(9) . . ?
C18 C17 C16 117.6(8) . . ?
C18 C17 C22 121.7(8) . . ?
C16 C17 C22 120.6(8) . . ?
C19 C18 C17 121.2(9) . . ?
C18 C19 C20 116.9(9) . . ?
C18 C19 C23 121.8(9) . . ?
C20 C19 C23 121.1(9) . . ?
C21 C20 C19 123.8(9) . . ?
C20 C21 C22 121.0(8) . . ?
C20 C21 C24 118.3(9) . . ?
C22 C21 C24 120.5(9) . . ?
O1 C22 C21 125.0(8) . . ?
O1 C22 C17 119.9(8) . . ?
C21 C22 C17 115.2(8) . . ?
N1 C24 C21 127.9(9) . . ?
N1 C25 C26 108.5(8) . . ?
C25 C26 N2 113.0(7) . . ?
N7 C27 C28 112.8(7) . . ?
N6 C28 C27 111.2(8) . . ?
N6 C29 C30 126.0(11) . . ?
C29 C30 C31 119.3(11) . . ?
C29 C30 C35 124.2(10) . . ?
C31 C30 C35 116.6(11) . . ?
C30 C31 C32 125.7(11) . . ?
C31 C32 C33 115.7(11) . . ?
C31 C32 C36 123.5(12) . . ?
C33 C32 C36 120.8(12) . . ?
C32 C33 C34 124.3(11) . . ?
C33 C34 C35 117.8(11) . . ?
C33 C34 C37 117.0(10) . . ?
C35 C34 C37 125.0(10) . . ?
O3 C35 C34 123.7(10) . . ?
O3 C35 C30 116.4(9) . . ?
C34 C35 C30 119.8(10) . . ?
N3 C37 C34 128.8(10) . . ?
N3 C38 C39 113.6(8) . . ?
N2 C39 C38 111.4(8) . . ?
O4X N2X O6X 119(2) . . ?
O4X N2X O5X 124(3) . . ?
O6X N2X O5X 111(3) . . ?
O4X N2X O4A 59.5(19) . . ?
O6X N2X O4A 137(3) . . ?
O5X N2X O4A 99(3) . . ?
O4X N2X O5A 111(3) . . ?
O6X N2X O5A 106(3) . . ?
O5X N2X O5A 28(5) . . ?
O4A N2X O5A 115(4) . . ?
N1S C2S C1S 177.4(19) . . ?
N2S C4S C3S 177(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
Dy1 O3 2.285(7) . ?
Dy1 O1 2.297(6) . ?
Dy1 O2 2.344(6) . ?
Dy1 O6 2.417(7) . ?
Dy1 N3 2.488(8) . ?
Dy1 N1 2.511(7) . ?
Dy1 N4 2.517(8) . ?
Dy1 O5 2.620(7) . ?
Dy1 N2 2.695(7) . ?
O1 C22 1.284(10) . ?
O2 C9 1.291(11) . ?
O3 C35 1.311(11) . ?
O4 N9 1.214(10) . ?
O5 N9 1.278(11) . ?
O6 N9 1.285(10) . ?
N1 C24 1.285(11) . ?
N1 C25 1.469(11) . ?
N2 C13 1.471(12) . ?
N2 C39 1.483(11) . ?
N2 C26 1.522(11) . ?
N3 C37 1.279(12) . ?
N3 C38 1.480(11) . ?
N4 C11 1.275(11) . ?
N4 C12 1.476(10) . ?
N5 C16 1.266(11) . ?
N5 C15 1.481(10) . ?
N6 C29 1.304(13) . ?
N6 C28 1.463(12) . ?
N7 C14 1.448(13) . ?
N7 C27 1.469(12) . ?
N7 C1 1.489(12) . ?
N8 C3 1.284(13) . ?
N8 C2 1.467(12) . ?
N1X O3X 1.219(10) . ?
N1X O1X 1.235(10) . ?
N1X O2X 1.237(11) . ?
C1 C2 1.488(13) . ?
C3 C4 1.425(14) . ?
C4 C5 1.396(14) . ?
C4 C9 1.429(12) . ?
C5 C6 1.367(15) . ?
C6 C7 1.396(13) . ?
C6 C10 1.516(14) . ?
C7 C8 1.374(13) . ?
C8 C9 1.418(14) . ?
C8 C11 1.460(11) . ?
C12 C13 1.513(12) . ?
C14 C15 1.517(13) . ?
C16 C17 1.418(11) . ?
C17 C18 1.404(12) . ?
C17 C22 1.455(12) . ?
C18 C19 1.384(12) . ?
C19 C20 1.397(12) . ?
C19 C23 1.512(12) . ?
C20 C21 1.382(12) . ?
C21 C22 1.410(11) . ?
C21 C24 1.449(12) . ?
C25 C26 1.486(13) . ?
C27 C28 1.529(12) . ?
C29 C30 1.367(14) . ?
C30 C31 1.377(14) . ?
C30 C35 1.462(14) . ?
C31 C32 1.386(15) . ?
C32 C33 1.387(15) . ?
C32 C36 1.514(15) . ?
C33 C34 1.402(14) . ?
C34 C35 1.411(13) . ?
C34 C37 1.447(14) . ?
C38 C39 1.497(13) . ?
N2X O4X 1.188(14) . ?
N2X O6X 1.201(11) . ?
N2X O5X 1.209(15) . ?
N2X O4A 1.211(15) . ?
N2X O5A 1.212(16) . ?
C1S C2S 1.450(19) . ?
C2S N1S 1.098(18) . ?
N2S C4S 1.14(2) . ?
C3S C4S 1.44(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Dy1 O1 C22 84.4(10) . . . . ?
O2 Dy1 O1 C22 -175.6(11) . . . . ?
O6 Dy1 O1 C22 -156.1(9) . . . . ?
N3 Dy1 O1 C22 42.0(11) . . . . ?
N1 Dy1 O1 C22 -4.1(10) . . . . ?
N4 Dy1 O1 C22 -103.3(10) . . . . ?
O5 Dy1 O1 C22 139.0(10) . . . . ?
N2 Dy1 O1 C22 -47.7(11) . . . . ?
O3 Dy1 O2 C9 -165.7(9) . . . . ?
O1 Dy1 O2 C9 122.2(9) . . . . ?
O6 Dy1 O2 C9 -45.6(9) . . . . ?
N3 Dy1 O2 C9 -92.9(9) . . . . ?
N1 Dy1 O2 C9 109.8(9) . . . . ?
N4 Dy1 O2 C9 33.9(9) . . . . ?
O5 Dy1 O2 C9 -98.9(9) . . . . ?
N2 Dy1 O2 C9 6.1(10) . . . . ?
O1 Dy1 O3 C35 -167.1(9) . . . . ?
O2 Dy1 O3 C35 124.8(8) . . . . ?
O6 Dy1 O3 C35 50.8(9) . . . . ?
N3 Dy1 O3 C35 -13.4(8) . . . . ?
N1 Dy1 O3 C35 -95.5(8) . . . . ?
N4 Dy1 O3 C35 174.5(7) . . . . ?
O5 Dy1 O3 C35 60.5(8) . . . . ?
N2 Dy1 O3 C35 -46.9(9) . . . . ?
O3 Dy1 O5 N9 -172.9(6) . . . . ?
O1 Dy1 O5 N9 130.5(5) . . . . ?
O2 Dy1 O5 N9 84.0(6) . . . . ?
O6 Dy1 O5 N9 -3.8(5) . . . . ?
N3 Dy1 O5 N9 -91.7(6) . . . . ?
N1 Dy1 O5 N9 -128.4(6) . . . . ?
N4 Dy1 O5 N9 32.5(6) . . . . ?
N2 Dy1 O5 N9 -43.2(6) . . . . ?
O3 Dy1 O6 N9 15.7(6) . . . . ?
O1 Dy1 O6 N9 -88.6(7) . . . . ?
O2 Dy1 O6 N9 -69.6(6) . . . . ?
N3 Dy1 O6 N9 79.6(6) . . . . ?
N1 Dy1 O6 N9 135.5(6) . . . . ?
N4 Dy1 O6 N9 -143.3(6) . . . . ?
O5 Dy1 O6 N9 3.8(5) . . . . ?
N2 Dy1 O6 N9 147.5(6) . . . . ?
O3 Dy1 N1 C24 -71.9(9) . . . . ?
O1 Dy1 N1 C24 4.0(9) . . . . ?
O2 Dy1 N1 C24 16.4(11) . . . . ?
O6 Dy1 N1 C24 157.2(8) . . . . ?
N3 Dy1 N1 C24 -148.3(9) . . . . ?
N4 Dy1 N1 C24 83.4(9) . . . . ?
O5 Dy1 N1 C24 -113.5(9) . . . . ?
N2 Dy1 N1 C24 144.6(10) . . . . ?
O3 Dy1 N1 C25 108.4(6) . . . . ?
O1 Dy1 N1 C25 -175.7(6) . . . . ?
O2 Dy1 N1 C25 -163.3(5) . . . . ?
O6 Dy1 N1 C25 -22.5(8) . . . . ?
N3 Dy1 N1 C25 32.0(6) . . . . ?
N4 Dy1 N1 C25 -96.3(6) . . . . ?
O5 Dy1 N1 C25 66.8(7) . . . . ?
N2 Dy1 N1 C25 -35.2(6) . . . . ?
O3 Dy1 N2 C13 -167.3(5) . . . . ?
O1 Dy1 N2 C13 -67.7(7) . . . . ?
O2 Dy1 N2 C13 23.9(7) . . . . ?
O6 Dy1 N2 C13 75.4(6) . . . . ?
N3 Dy1 N2 C13 156.7(7) . . . . ?
N1 Dy1 N2 C13 -112.9(6) . . . . ?
N4 Dy1 N2 C13 -4.8(6) . . . . ?
O5 Dy1 N2 C13 105.9(6) . . . . ?
O3 Dy1 N2 C39 73.5(7) . . . . ?
O1 Dy1 N2 C39 173.0(5) . . . . ?
O2 Dy1 N2 C39 -95.3(6) . . . . ?
O6 Dy1 N2 C39 -43.8(6) . . . . ?
N3 Dy1 N2 C39 37.5(6) . . . . ?
N1 Dy1 N2 C39 127.9(6) . . . . ?
N4 Dy1 N2 C39 -124.0(6) . . . . ?
O5 Dy1 N2 C39 -13.3(7) . . . . ?
O3 Dy1 N2 C26 -47.8(7) . . . . ?
O1 Dy1 N2 C26 51.7(7) . . . . ?
O2 Dy1 N2 C26 143.4(5) . . . . ?
O6 Dy1 N2 C26 -165.1(6) . . . . ?
N3 Dy1 N2 C26 -83.8(6) . . . . ?
N1 Dy1 N2 C26 6.6(6) . . . . ?
N4 Dy1 N2 C26 114.7(6) . . . . ?
O5 Dy1 N2 C26 -134.6(6) . . . . ?
O3 Dy1 N3 C37 10.2(8) . . . . ?
O1 Dy1 N3 C37 52.3(10) . . . . ?
O2 Dy1 N3 C37 -69.6(10) . . . . ?
O6 Dy1 N3 C37 -116.4(9) . . . . ?
N1 Dy1 N3 C37 95.8(9) . . . . ?
N4 Dy1 N3 C37 -174.0(8) . . . . ?
O5 Dy1 N3 C37 -63.7(9) . . . . ?
N2 Dy1 N3 C37 164.1(9) . . . . ?
O3 Dy1 N3 C38 -172.6(7) . . . . ?
O1 Dy1 N3 C38 -130.4(7) . . . . ?
O2 Dy1 N3 C38 107.6(7) . . . . ?
O6 Dy1 N3 C38 60.8(7) . . . . ?
N1 Dy1 N3 C38 -87.0(7) . . . . ?
N4 Dy1 N3 C38 3.2(8) . . . . ?
O5 Dy1 N3 C38 113.5(7) . . . . ?
N2 Dy1 N3 C38 -18.7(7) . . . . ?
O3 Dy1 N4 C11 -67.6(10) . . . . ?
O1 Dy1 N4 C11 -85.6(8) . . . . ?
O2 Dy1 N4 C11 -13.9(8) . . . . ?
O6 Dy1 N4 C11 64.2(8) . . . . ?
N3 Dy1 N4 C11 122.2(8) . . . . ?
N1 Dy1 N4 C11 -155.0(8) . . . . ?
O5 Dy1 N4 C11 36.0(9) . . . . ?
N2 Dy1 N4 C11 143.9(8) . . . . ?
O3 Dy1 N4 C12 120.9(7) . . . . ?
O1 Dy1 N4 C12 103.0(6) . . . . ?
O2 Dy1 N4 C12 174.6(6) . . . . ?
O6 Dy1 N4 C12 -107.2(6) . . . . ?
N3 Dy1 N4 C12 -49.3(6) . . . . ?
N1 Dy1 N4 C12 33.6(6) . . . . ?
O5 Dy1 N4 C12 -135.5(5) . . . . ?
N2 Dy1 N4 C12 -27.5(5) . . . . ?
Dy1 O5 N9 O4 -170.7(10) . . . . ?
Dy1 O5 N9 O6 6.1(8) . . . . ?
Dy1 O6 N9 O4 170.1(9) . . . . ?
Dy1 O6 N9 O5 -6.7(9) . . . . ?
C14 N7 C1 C2 136.4(10) . . . . ?
C27 N7 C1 C2 -93.5(11) . . . . ?
C3 N8 C2 C1 -73.9(13) . . . . ?
N7 C1 C2 N8 -63.9(12) . . . . ?
C2 N8 C3 C4 166.2(10) . . . . ?
N8 C3 C4 C5 -174.0(10) . . . . ?
N8 C3 C4 C9 0.8(17) . . . . ?
C3 C4 C5 C6 174.7(10) . . . . ?
C9 C4 C5 C6 -0.1(16) . . . . ?
C4 C5 C6 C7 1.7(16) . . . . ?
C4 C5 C6 C10 -177.1(9) . . . . ?
C5 C6 C7 C8 0.7(15) . . . . ?
C10 C6 C7 C8 179.5(10) . . . . ?
C6 C7 C8 C9 -4.7(15) . . . . ?
C6 C7 C8 C11 177.0(8) . . . . ?
Dy1 O2 C9 C8 -36.8(14) . . . . ?
Dy1 O2 C9 C4 144.8(7) . . . . ?
C7 C8 C9 O2 -172.6(9) . . . . ?
C11 C8 C9 O2 5.6(14) . . . . ?
C7 C8 C9 C4 6.0(13) . . . . ?
C11 C8 C9 C4 -175.8(8) . . . . ?
C5 C4 C9 O2 174.8(9) . . . . ?
C3 C4 C9 O2 0.1(14) . . . . ?
C5 C4 C9 C8 -3.7(14) . . . . ?
C3 C4 C9 C8 -178.4(9) . . . . ?
C12 N4 C11 C8 171.3(8) . . . . ?
Dy1 N4 C11 C8 0.0(14) . . . . ?
C7 C8 C11 N4 -171.3(9) . . . . ?
C9 C8 C11 N4 10.5(14) . . . . ?
C11 N4 C12 C13 -116.1(9) . . . . ?
Dy1 N4 C12 C13 56.9(8) . . . . ?
C39 N2 C13 C12 151.4(8) . . . . ?
C26 N2 C13 C12 -85.2(9) . . . . ?
Dy1 N2 C13 C12 35.7(9) . . . . ?
N4 C12 C13 N2 -61.6(10) . . . . ?
C27 N7 C14 C15 134.4(9) . . . . ?
C1 N7 C14 C15 -95.0(10) . . . . ?
C16 N5 C15 C14 -73.8(12) . . . . ?
N7 C14 C15 N5 -63.6(11) . . . . ?
C15 N5 C16 C17 172.4(9) . . . . ?
N5 C16 C17 C18 -177.3(10) . . . . ?
N5 C16 C17 C22 2.8(15) . . . . ?
C16 C17 C18 C19 178.8(8) . . . . ?
C22 C17 C18 C19 -1.3(14) . . . . ?
C17 C18 C19 C20 2.1(13) . . . . ?
C17 C18 C19 C23 178.7(9) . . . . ?
C18 C19 C20 C21 -2.4(14) . . . . ?
C23 C19 C20 C21 -179.1(9) . . . . ?
C19 C20 C21 C22 2.0(15) . . . . ?
C19 C20 C21 C24 178.6(9) . . . . ?
Dy1 O1 C22 C21 1.9(16) . . . . ?
Dy1 O1 C22 C17 -178.0(6) . . . . ?
C20 C21 C22 O1 179.1(9) . . . . ?
C24 C21 C22 O1 2.6(14) . . . . ?
C20 C21 C22 C17 -1.0(13) . . . . ?
C24 C21 C22 C17 -177.5(9) . . . . ?
C18 C17 C22 O1 -179.4(9) . . . . ?
C16 C17 C22 O1 0.5(13) . . . . ?
C18 C17 C22 C21 0.7(13) . . . . ?
C16 C17 C22 C21 -179.4(8) . . . . ?
C25 N1 C24 C21 177.2(9) . . . . ?
Dy1 N1 C24 C21 -2.5(16) . . . . ?
C20 C21 C24 N1 -178.6(10) . . . . ?
C22 C21 C24 N1 -1.9(16) . . . . ?
C24 N1 C25 C26 -117.8(9) . . . . ?
Dy1 N1 C25 C26 62.0(8) . . . . ?
N1 C25 C26 N2 -55.3(10) . . . . ?
C13 N2 C26 C25 143.3(8) . . . . ?
C39 N2 C26 C25 -94.5(9) . . . . ?
Dy1 N2 C26 C25 22.2(9) . . . . ?
C14 N7 C27 C28 -83.7(10) . . . . ?
C1 N7 C27 C28 145.4(9) . . . . ?
C29 N6 C28 C27 -82.7(12) . . . . ?
N7 C27 C28 N6 -70.5(11) . . . . ?
C28 N6 C29 C30 178.5(10) . . . . ?
N6 C29 C30 C31 180.0(10) . . . . ?
N6 C29 C30 C35 -0.5(18) . . . . ?
C29 C30 C31 C32 179.9(11) . . . . ?
C35 C30 C31 C32 0.4(17) . . . . ?
C30 C31 C32 C33 -0.5(17) . . . . ?
C30 C31 C32 C36 178.0(11) . . . . ?
C31 C32 C33 C34 -0.6(17) . . . . ?
C36 C32 C33 C34 -179.2(10) . . . . ?
C32 C33 C34 C35 1.8(16) . . . . ?
C32 C33 C34 C37 177.2(10) . . . . ?
Dy1 O3 C35 C34 10.0(14) . . . . ?
Dy1 O3 C35 C30 -169.7(6) . . . . ?
C33 C34 C35 O3 178.4(9) . . . . ?
C37 C34 C35 O3 3.3(16) . . . . ?
C33 C34 C35 C30 -1.9(14) . . . . ?
C37 C34 C35 C30 -177.0(9) . . . . ?
C29 C30 C35 O3 1.2(15) . . . . ?
C31 C30 C35 O3 -179.4(9) . . . . ?
C29 C30 C35 C34 -178.6(10) . . . . ?
C31 C30 C35 C34 0.9(14) . . . . ?
C38 N3 C37 C34 177.5(10) . . . . ?
Dy1 N3 C37 C34 -5.1(16) . . . . ?
C33 C34 C37 N3 -179.9(10) . . . . ?
C35 C34 C37 N3 -4.8(18) . . . . ?
C37 N3 C38 C39 174.3(9) . . . . ?
Dy1 N3 C38 C39 -3.4(11) . . . . ?
C13 N2 C39 C38 -174.4(7) . . . . ?
C26 N2 C39 C38 64.9(10) . . . . ?
Dy1 N2 C39 C38 -55.1(8) . . . . ?
N3 C38 C39 N2 41.9(11) . . . . ?
