#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:32:58 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179850 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/46/7014676.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_7014676
loop_
_publ_author_name
'Kachi-Terajima, Chihiro'
'Yanagi, Katsuya'
'Kaziki, Toru'
'Kitazawa, Takafumi'
'Hasegawa, Miki'
_publ_section_title
;
 Luminescence tuning of imidazole-based lanthanide(iii) complexes [Ln =
 Sm, Eu, Gd, Tb, Dy].
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2249
_journal_page_last               2256
_journal_paper_doi               10.1039/c0dt01046d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C19 H28 Dy N13 O10'
_chemical_formula_weight         761.04
_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                100.834(5)
_cell_angle_beta                 108.384(4)
_cell_angle_gamma                104.729(5)
_cell_formula_units_Z            4
_cell_length_a                   11.205(3)
_cell_length_b                   16.115(5)
_cell_length_c                   17.472(5)
_cell_measurement_reflns_used    1595
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     2769.2(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10769
_diffrn_reflns_theta_full        21.85
_diffrn_reflns_theta_max         21.85
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.776
_exptl_absorpt_correction_T_max  0.7883
_exptl_absorpt_correction_T_min  0.5322
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.846
_refine_diff_density_min         -1.857
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         6577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0677
_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)+(0.0831P)²+22.4126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1789
_reflns_number_gt                4750
_reflns_number_total             6577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01046D.TXT
_cod_data_source_block           10_DyH3L
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2769.1(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014676
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
C1 C 0.7135(16) 0.1898(10) 0.1119(10) 0.033(4) Uani 1 1 d . . .
H19A H 0.6675 0.1257 0.1038 0.039 Uiso 1 1 calc R . .
H19B H 0.7259 0.1954 0.0592 0.039 Uiso 1 1 calc R . .
C2 C 0.6286(15) 0.2449(10) 0.1309(10) 0.029(4) Uani 1 1 d . . .
H20A H 0.5397 0.2230 0.0844 0.035 Uiso 1 1 calc R . .
H20B H 0.6163 0.2401 0.1837 0.035 Uiso 1 1 calc R . .
C3 C 0.6433(15) 0.3789(10) 0.0915(9) 0.021(3) Uani 1 1 d . . .
H21 H 0.5529 0.3509 0.0533 0.025 Uiso 1 1 calc R . .
C4 C 0.7195(15) 0.4688(10) 0.0966(9) 0.025(3) Uani 1 1 d . . .
C5 C 0.6904(16) 0.5277(11) 0.0513(10) 0.032(4) Uani 1 1 d . . .
H23 H 0.6083 0.5186 0.0072 0.038 Uiso 1 1 calc R . .
C6 C 0.8959(15) 0.5866(10) 0.1418(9) 0.024(4) Uani 1 1 d . . .
H24 H 0.9833 0.6287 0.1727 0.029 Uiso 1 1 calc R . .
C7 C 0.9422(17) 0.1907(11) 0.1539(10) 0.035(4) Uani 1 1 d . . .
H25A H 0.9413 0.2075 0.1021 0.042 Uiso 1 1 calc R . .
H25B H 0.9132 0.1245 0.1392 0.042 Uiso 1 1 calc R . .
C8 C 1.0865(17) 0.2296(11) 0.2199(10) 0.036(4) Uani 1 1 d . . .
H26A H 1.0970 0.1982 0.2639 0.043 Uiso 1 1 calc R . .
H26B H 1.1502 0.2226 0.1928 0.043 Uiso 1 1 calc R . .
C9 C 1.2334(17) 0.3690(13) 0.3123(10) 0.041(5) Uani 1 1 d . . .
H27 H 1.3020 0.3430 0.3222 0.049 Uiso 1 1 calc R . .
C10 C 1.2587(15) 0.4596(11) 0.3572(9) 0.025(3) Uani 1 1 d . . .
C11 C 1.3716(15) 0.5229(13) 0.4203(10) 0.035(5) Uani 1 1 d . . .
H29 H 1.4573 0.5170 0.4411 0.042 Uiso 1 1 calc R . .
C12 C 1.2087(16) 0.5765(11) 0.4023(9) 0.027(4) Uani 1 1 d . . .
H30 H 1.1610 0.6167 0.4085 0.032 Uiso 1 1 calc R . .
C13 C 0.8285(16) 0.1863(10) 0.2525(10) 0.030(4) Uani 1 1 d . . .
H31A H 0.8513 0.1306 0.2485 0.036 Uiso 1 1 calc R . .
H31B H 0.7336 0.1705 0.2458 0.036 Uiso 1 1 calc R . .
C14 C 0.9154(18) 0.2522(11) 0.3405(10) 0.038(4) Uani 1 1 d . . .
H32A H 0.8857 0.2314 0.3834 0.046 Uiso 1 1 calc R . .
H32B H 1.0100 0.2564 0.3547 0.046 Uiso 1 1 calc R . .
C15 C 0.8641(14) 0.3822(10) 0.3910(9) 0.021(3) Uani 1 1 d . . .
H33 H 0.8460 0.3575 0.4331 0.025 Uiso 1 1 calc R . .
C16 C 0.8497(15) 0.4665(9) 0.3871(9) 0.020(4) Uani 1 1 d . . .
C17 C 0.8221(15) 0.5288(11) 0.4364(10) 0.030(4) Uani 1 1 d . . .
H35 H 0.8038 0.5254 0.4854 0.035 Uiso 1 1 calc R . .
C18 C 0.8563(14) 0.5764(10) 0.3347(9) 0.024(4) Uani 1 1 d . . .
H36 H 0.8657 0.6141 0.2996 0.028 Uiso 1 1 calc R . .
C19 C 0.6808(15) 0.3511(11) 0.8763(9) 0.029(4) Uani 1 1 d . . .
H7A H 0.6696 0.3463 0.9295 0.034 Uiso 1 1 calc R . .
H7B H 0.7081 0.4154 0.8789 0.034 Uiso 1 1 calc R . .
C20 C 0.7866(14) 0.3132(10) 0.8667(10) 0.027(2) Uani 1 1 d . . .
H8A H 0.8009 0.3207 0.8149 0.032 Uiso 1 1 calc R . .
H8B H 0.8719 0.3458 0.9155 0.032 Uiso 1 1 calc R . .
C21 C 0.8223(15) 0.1817(14) 0.9053(10) 0.039(5) Uani 1 1 d . . .
H9 H 0.9132 0.2160 0.9390 0.047 Uiso 1 1 calc R . .
C22 C 0.7680(16) 0.0894(13) 0.9016(10) 0.037(5) Uani 1 1 d . . .
C23 C 0.827(2) 0.0358(16) 0.9389(11) 0.051(6) Uani 1 1 d . . .
H11 H 0.9183 0.0506 0.9737 0.061 Uiso 1 1 calc R . .
C24 C 0.6152(18) -0.0338(13) 0.8709(10) 0.035(5) Uani 1 1 d . . .
H12 H 0.5300 -0.0791 0.8497 0.042 Uiso 1 1 calc R . .
C25 C 0.4408(14) 0.3159(11) 0.8271(9) 0.028(4) Uani 1 1 d . . .
H1A H 0.4499 0.3802 0.8372 0.033 Uiso 1 1 calc R . .
H1B H 0.4470 0.3006 0.8802 0.033 Uiso 1 1 calc R . .
C26 C 0.3019(14) 0.2578(10) 0.7565(10) 0.027(2) Uani 1 1 d . . .
H2A H 0.2308 0.2543 0.7791 0.032 Uiso 1 1 calc R . .
H2B H 0.2825 0.2849 0.7096 0.032 Uiso 1 1 calc R . .
C27 C 0.1999(14) 0.1108(10) 0.6684(9) 0.024(4) Uani 1 1 d . . .
H3 H 0.1185 0.1229 0.6503 0.029 Uiso 1 1 calc R . .
C28 C 0.2050(15) 0.0266(10) 0.6312(10) 0.024(4) Uani 1 1 d . . .
C29 C 0.1071(15) -0.0482(11) 0.5652(9) 0.026(4) Uani 1 1 d . . .
H5 H 0.0162 -0.0550 0.5361 0.031 Uiso 1 1 calc R . .
C30 C 0.2957(15) -0.0746(10) 0.6058(9) 0.021(4) Uani 1 1 d . . .
H6 H 0.3579 -0.1056 0.6085 0.025 Uiso 1 1 calc R . .
C31 C 0.5577(15) 0.3366(11) 0.7290(10) 0.032(4) Uani 1 1 d . . .
H13A H 0.5139 0.3828 0.7264 0.039 Uiso 1 1 calc R . .
H13B H 0.6523 0.3655 0.7381 0.039 Uiso 1 1 calc R . .
C32 C 0.4895(14) 0.2621(9) 0.6461(9) 0.020(4) Uani 1 1 d . . .
H14A H 0.3914 0.2450 0.6284 0.024 Uiso 1 1 calc R . .
H14B H 0.5142 0.2834 0.6018 0.024 Uiso 1 1 calc R . .
C33 C 0.5750(14) 0.1478(10) 0.6042(10) 0.027(2) Uani 1 1 d . . .
H15 H 0.5765 0.1680 0.5568 0.032 Uiso 1 1 calc R . .
C34 C 0.6225(14) 0.0746(12) 0.6207(10) 0.029(4) Uani 1 1 d . . .
C35 C 0.6709(15) 0.0206(11) 0.5780(10) 0.030(4) Uani 1 1 d . . .
H17 H 0.6855 0.0240 0.5278 0.036 Uiso 1 1 calc R . .
C36 C 0.6586(15) -0.0196(12) 0.6870(10) 0.033(4) Uani 1 1 d . . .
H18A H 0.6652 -0.0518 0.7277 0.040 Uiso 1 1 calc R . .
C37 C 0.4751(17) 0.4266(12) 0.2117(10) 0.039(5) Uani 1 1 d . . .
H37A H 0.5727 0.4526 0.2345 0.058 Uiso 1 1 calc R . .
H37B H 0.4486 0.3614 0.2015 0.058 Uiso 1 1 calc R . .
H37C H 0.4409 0.4523 0.2522 0.058 Uiso 1 1 calc R . .
C38 C 0.9491(19) 0.9030(14) 0.1771(11) 0.050(5) Uani 1 1 d . . .
H38A H 0.9324 0.9222 0.2283 0.074 Uiso 1 1 calc R . .
H38B H 0.8740 0.9000 0.1278 0.074 Uiso 1 1 calc R . .
H38C H 1.0314 0.9460 0.1805 0.074 Uiso 1 1 calc R . .
Dy1 Dy 0.94228(7) 0.40150(5) 0.22658(4) 0.0212(3) Uani 1 1 d . . .
Dy2 Dy 0.50974(7) 0.12657(5) 0.77433(4) 0.0203(3) Uani 1 1 d . . .
N1 N 0.8437(12) 0.2214(8) 0.1817(7) 0.025(3) Uani 1 1 d . . .
N2 N 0.7003(12) 0.3386(8) 0.1394(7) 0.0231(18) Uani 1 1 d . . .
N3 N 0.8528(11) 0.5063(8) 0.1527(7) 0.018(3) Uani 1 1 d . . .
N4 N 0.8012(12) 0.6005(8) 0.0820(8) 0.026(3) Uani 1 1 d . . .
H15A H 0.8097 0.6492 0.0655 0.032 Uiso 1 1 calc R . .
N5 N 1.1106(13) 0.3225(8) 0.2561(7) 0.0231(18) Uani 1 1 d . . .
N6 N 1.1540(11) 0.4945(8) 0.3476(7) 0.022(3) Uani 1 1 d . . .
N7 N 1.3384(13) 0.5955(10) 0.4474(8) 0.036(4) Uani 1 1 d . . .
H18 H 1.3923 0.6455 0.4871 0.043 Uiso 1 1 calc R . .
N8 N 0.9012(12) 0.3391(8) 0.3389(7) 0.0231(18) Uani 1 1 d . . .
N9 N 0.8719(11) 0.4976(8) 0.3229(7) 0.017(3) Uani 1 1 d . . .
N10 N 0.8262(12) 0.5966(9) 0.4012(8) 0.030(3) Uani 1 1 d . . .
H39 H 0.8111 0.6461 0.4197 0.036 Uiso 1 1 calc R . .
N11 N 1.0413(12) 0.4277(9) 0.0982(8) 0.026(3) Uani 1 1 d . . .
N12 N 0.5511(11) 0.3004(8) 0.8028(8) 0.026(3) Uani 1 1 d . . .
N13 N 0.7439(11) 0.2166(8) 0.8613(7) 0.0218(18) Uani 1 1 d . . .
N14 N 0.6333(12) 0.0462(9) 0.8580(8) 0.029(3) Uani 1 1 d . . .
N15 N 0.7253(18) -0.0449(14) 0.9153(9) 0.052(5) Uani 1 1 d . . .
H7 H 0.7330 -0.0942 0.9277 0.063 Uiso 1 1 calc R . .
N16 N 0.3064(11) 0.1719(8) 0.7276(7) 0.0218(18) Uani 1 1 d . . .
N17 N 0.3233(11) 0.0075(8) 0.6550(7) 0.018(3) Uani 1 1 d . . .
N18 N 0.1683(12) -0.1070(8) 0.5523(7) 0.023(3) Uani 1 1 d . . .
H4 H 0.1301 -0.1597 0.5140 0.027 Uiso 1 1 calc R . .
N19 N 0.5309(11) 0.1841(8) 0.6565(7) 0.0218(18) Uani 1 1 d . . .
N20 N 0.6138(12) 0.0472(9) 0.6903(8) 0.026(3) Uani 1 1 d . . .
N21 N 0.6943(12) -0.0394(9) 0.6219(8) 0.033(4) Uani 1 1 d . . .
H10 H 0.7264 -0.0824 0.6095 0.040 Uiso 1 1 calc R . .
N22 N 0.4142(13) 0.0896(9) 0.9016(8) 0.028(3) Uani 1 1 d . . .
N23 N 0.4603(13) 0.7478(10) 0.6364(9) 0.033(3) Uani 1 1 d . . .
N24 N 0.8025(15) 0.7727(16) 0.9636(10) 0.069(6) Uani 1 1 d . . .
N25 N 0.7974(14) 0.7739(11) 0.5255(10) 0.038(4) Uani 1 1 d . . .
N26 N 0.0977(13) 0.7596(10) 0.3596(10) 0.035(4) Uani 1 1 d . . .
O1 O 1.1074(10) 0.4750(7) 0.1742(6) 0.027(3) Uani 1 1 d . . .
O2 O 0.9380(10) 0.3603(7) 0.0850(6) 0.027(3) Uani 1 1 d . . .
O3 O 1.0740(10) 0.4440(7) 0.0418(6) 0.028(3) Uani 1 1 d . . .
O4 O 0.3615(10) 0.0383(7) 0.8284(6) 0.024(2) Uani 1 1 d . . .
O5 O 0.4980(10) 0.1683(7) 0.9130(6) 0.028(3) Uani 1 1 d . . .
O6 O 0.3924(12) 0.0688(8) 0.9605(7) 0.046(3) Uani 1 1 d . . .
O7 O 0.4243(13) 0.7627(8) 0.5663(7) 0.049(3) Uani 1 1 d . . .
O8 O 0.4690(14) 0.8004(10) 0.7000(8) 0.064(4) Uani 1 1 d . . .
O9 O 0.4763(12) 0.6746(9) 0.6360(8) 0.051(3) Uani 1 1 d . . .
O10 O 0.8745(17) 0.8408(10) 0.9619(12) 0.088(3) Uani 1 1 d . . .
O11 O 0.6946(16) 0.7684(9) 0.9726(11) 0.088(3) Uani 1 1 d . . .
O12 O 0.8275(16) 0.6992(9) 0.9612(11) 0.088(3) Uani 1 1 d . . .
O13 O 0.8400(11) 0.7750(7) 0.4683(7) 0.035(3) Uani 1 1 d . . .
O14 O 0.7385(13) 0.7035(10) 0.5317(8) 0.051(3) Uani 1 1 d . . .
O15 O 0.8215(13) 0.8439(10) 0.5782(10) 0.086(6) Uani 1 1 d . . .
O16 O 0.1191(12) 0.7441(8) 0.4288(7) 0.047(3) Uani 1 1 d . . .
O17 O 0.0455(14) 0.8180(11) 0.3467(9) 0.068(4) Uani 1 1 d . . .
O18 O 0.1336(12) 0.7208(8) 0.3085(7) 0.049(3) Uani 1 1 d . . .
O19 O 0.4214(11) 0.4462(8) 0.1347(7) 0.040(3) Uani 1 1 d . . .
H19 H 0.3498 0.4047 0.1030 0.060 Uiso 1 1 calc R . .
O20 O 0.9629(14) 0.8154(10) 0.1695(8) 0.061(4) Uani 1 1 d . . .
H20 H 0.9977 0.8103 0.2178 0.091 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'
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
N1 C1 C2 109.9(12) . . ?
N1 C1 H19A 109.7 . . ?
C2 C1 H19A 109.7 . . ?
N1 C1 H19B 109.7 . . ?
C2 C1 H19B 109.7 . . ?
H19A C1 H19B 108.2 . . ?
N2 C2 C1 106.9(12) . . ?
N2 C2 H20A 110.3 . . ?
C1 C2 H20A 110.3 . . ?
N2 C2 H20B 110.3 . . ?
C1 C2 H20B 110.3 . . ?
H20A C2 H20B 108.6 . . ?
N2 C3 C4 118.4(14) . . ?
N2 C3 H21 120.8 . . ?
C4 C3 H21 120.8 . . ?
C5 C4 N3 108.5(13) . . ?
C5 C4 C3 132.7(14) . . ?
N3 C4 C3 118.6(13) . . ?
N4 C5 C4 106.4(14) . . ?
N4 C5 H23 126.8 . . ?
C4 C5 H23 126.8 . . ?
N4 C6 N3 111.7(13) . . ?
N4 C6 H24 124.2 . . ?
N3 C6 H24 124.2 . . ?
N1 C7 C8 114.5(13) . . ?
N1 C7 H25A 108.6 . . ?
C8 C7 H25A 108.6 . . ?
N1 C7 H25B 108.6 . . ?
C8 C7 H25B 108.6 . . ?
H25A C7 H25B 107.6 . . ?
N5 C8 C7 106.4(13) . . ?
N5 C8 H26A 110.4 . . ?
C7 C8 H26A 110.4 . . ?
N5 C8 H26B 110.4 . . ?
C7 C8 H26B 110.4 . . ?
H26A C8 H26B 108.6 . . ?
N5 C9 C10 117.6(15) . . ?
N5 C9 H27 121.2 . . ?
C10 C9 H27 121.2 . . ?
C11 C10 N6 107.5(13) . . ?
C11 C10 C9 131.5(16) . . ?
N6 C10 C9 120.6(14) . . ?
N7 C11 C10 107.8(14) . . ?
N7 C11 H29 126.1 . . ?
C10 C11 H29 126.1 . . ?
N6 C12 N7 112.0(15) . . ?
N6 C12 H30 124.0 . . ?
N7 C12 H30 124.0 . . ?
N1 C13 C14 114.3(13) . . ?
N1 C13 H31A 108.7 . . ?
C14 C13 H31A 108.7 . . ?
N1 C13 H31B 108.7 . . ?
C14 C13 H31B 108.7 . . ?
H31A C13 H31B 107.6 . . ?
N8 C14 C13 107.5(13) . . ?
N8 C14 H32A 110.2 . . ?
C13 C14 H32A 110.2 . . ?
N8 C14 H32B 110.2 . . ?
C13 C14 H32B 110.2 . . ?
H32A C14 H32B 108.5 . . ?
N8 C15 C16 121.0(14) . . ?
N8 C15 H33 119.5 . . ?
C16 C15 H33 119.5 . . ?
C17 C16 N9 109.0(13) . . ?
C17 C16 C15 133.7(14) . . ?
N9 C16 C15 117.2(12) . . ?
N10 C17 C16 105.7(14) . . ?
N10 C17 H35 127.2 . . ?
C16 C17 H35 127.2 . . ?
N9 C18 N10 111.3(15) . . ?
N9 C18 H36 124.3 . . ?
N10 C18 H36 124.3 . . ?
N12 C19 C20 109.6(12) . . ?
N12 C19 H7A 109.8 . . ?
C20 C19 H7A 109.8 . . ?
N12 C19 H7B 109.8 . . ?
C20 C19 H7B 109.8 . . ?
H7A C19 H7B 108.2 . . ?
N13 C20 C19 109.5(12) . . ?
N13 C20 H8A 109.8 . . ?
C19 C20 H8A 109.8 . . ?
N13 C20 H8B 109.8 . . ?
C19 C20 H8B 109.8 . . ?
H8A C20 H8B 108.2 . . ?
N13 C21 C22 118.0(14) . . ?
N13 C21 H9 121.0 . . ?
C22 C21 H9 121.0 . . ?
C23 C22 N14 111.4(19) . . ?
C23 C22 C21 130.6(18) . . ?
N14 C22 C21 117.9(14) . . ?
C22 C23 N15 104.9(17) . . ?
C22 C23 H11 127.5 . . ?
N15 C23 H11 127.5 . . ?
N15 C24 N14 114.1(18) . . ?
N15 C24 H12 123.0 . . ?
N14 C24 H12 123.0 . . ?
N12 C25 C26 110.9(12) . . ?
N12 C25 H1A 109.5 . . ?
C26 C25 H1A 109.5 . . ?
N12 C25 H1B 109.5 . . ?
C26 C25 H1B 109.5 . . ?
H1A C25 H1B 108.0 . . ?
N16 C26 C25 107.8(12) . . ?
N16 C26 H2A 110.1 . . ?
C25 C26 H2A 110.1 . . ?
N16 C26 H2B 110.1 . . ?
C25 C26 H2B 110.1 . . ?
H2A C26 H2B 108.5 . . ?
N16 C27 C28 120.4(14) . . ?
N16 C27 H3 119.8 . . ?
C28 C27 H3 119.8 . . ?
N17 C28 C29 107.5(13) . . ?
N17 C28 C27 121.1(14) . . ?
C29 C28 C27 131.3(14) . . ?
N18 C29 C28 105.8(13) . . ?
N18 C29 H5 127.1 . . ?
C28 C29 H5 127.1 . . ?
N18 C30 N17 110.3(13) . . ?
N18 C30 H6 124.8 . . ?
N17 C30 H6 124.8 . . ?
C32 C31 N12 111.2(12) . . ?
C32 C31 H13A 109.4 . . ?
N12 C31 H13A 109.4 . . ?
C32 C31 H13B 109.4 . . ?
N12 C31 H13B 109.4 . . ?
H13A C31 H13B 108.0 . . ?
N19 C32 C31 109.5(12) . . ?
N19 C32 H14A 109.8 . . ?
C31 C32 H14A 109.8 . . ?
N19 C32 H14B 109.8 . . ?
C31 C32 H14B 109.8 . . ?
H14A C32 H14B 108.2 . . ?
N19 C33 C34 117.3(15) . . ?
N19 C33 H15 121.4 . . ?
C34 C33 H15 121.4 . . ?
C35 C34 N20 109.5(15) . . ?
C35 C34 C33 132.5(16) . . ?
N20 C34 C33 118.0(14) . . ?
C34 C35 N21 106.3(14) . . ?
C34 C35 H17 126.9 . . ?
N21 C35 H17 126.9 . . ?
N20 C36 N21 114.3(15) . . ?
N20 C36 H18A 122.8 . . ?
N21 C36 H18A 122.8 . . ?
O19 C37 H37A 109.5 . . ?
O19 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O19 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O20 C38 H38A 109.5 . . ?
O20 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O20 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O2 Dy1 O1 52.9(3) . . ?
O2 Dy1 N2 77.4(4) . . ?
O1 Dy1 N2 122.5(3) . . ?
O2 Dy1 N8 143.2(4) . . ?
O1 Dy1 N8 147.2(4) . . ?
N2 Dy1 N8 89.9(4) . . ?
O2 Dy1 N6 120.8(4) . . ?
O1 Dy1 N6 70.4(4) . . ?
N2 Dy1 N6 159.2(4) . . ?
N8 Dy1 N6 80.5(4) . . ?
O2 Dy1 N5 83.1(4) . . ?
O1 Dy1 N5 76.4(4) . . ?
N2 Dy1 N5 129.2(4) . . ?
N8 Dy1 N5 78.6(4) . . ?
N6 Dy1 N5 67.2(4) . . ?
O2 Dy1 N9 144.1(4) . . ?
O1 Dy1 N9 118.8(4) . . ?
N2 Dy1 N9 83.6(4) . . ?
N8 Dy1 N9 65.7(4) . . ?
N6 Dy1 N9 75.6(4) . . ?
N5 Dy1 N9 131.8(4) . . ?
O2 Dy1 N3 73.0(3) . . ?
O1 Dy1 N3 72.4(3) . . ?
N2 Dy1 N3 66.1(4) . . ?
N8 Dy1 N3 132.9(4) . . ?
N6 Dy1 N3 107.5(4) . . ?
N5 Dy1 N3 148.1(4) . . ?
N9 Dy1 N3 71.5(4) . . ?
O2 Dy1 N1 77.8(4) . . ?
O1 Dy1 N1 119.5(4) . . ?
N2 Dy1 N1 66.4(4) . . ?
N8 Dy1 N1 65.5(4) . . ?
N6 Dy1 N1 124.2(4) . . ?
N5 Dy1 N1 63.8(4) . . ?
N9 Dy1 N1 121.7(4) . . ?
N3 Dy1 N1 128.2(4) . . ?
O2 Dy1 N11 26.8(3) . . ?
O1 Dy1 N11 26.3(3) . . ?
N2 Dy1 N11 99.3(4) . . ?
N8 Dy1 N11 158.9(4) . . ?
N6 Dy1 N11 96.1(4) . . ?
N5 Dy1 N11 80.9(4) . . ?
N9 Dy1 N11 133.9(4) . . ?
N3 Dy1 N11 68.2(4) . . ?
N1 Dy1 N11 100.7(4) . . ?
O4 Dy2 O5 52.6(3) . . ?
O4 Dy2 N13 122.9(4) . . ?
O5 Dy2 N13 79.2(4) . . ?
O4 Dy2 N19 147.0(4) . . ?
O5 Dy2 N19 143.4(4) . . ?
N13 Dy2 N19 89.8(4) . . ?
O4 Dy2 N14 72.1(4) . . ?
O5 Dy2 N14 74.4(4) . . ?
N13 Dy2 N14 66.4(4) . . ?
N19 Dy2 N14 132.4(4) . . ?
O4 Dy2 N17 70.9(3) . . ?
O5 Dy2 N17 121.2(4) . . ?
N13 Dy2 N17 156.1(4) . . ?
N19 Dy2 N17 80.1(4) . . ?
N14 Dy2 N17 105.0(4) . . ?
O4 Dy2 N20 118.3(4) . . ?
O5 Dy2 N20 144.7(4) . . ?
N13 Dy2 N20 82.4(4) . . ?
N19 Dy2 N20 65.6(4) . . ?
N14 Dy2 N20 70.6(4) . . ?
N17 Dy2 N20 73.7(4) . . ?
O4 Dy2 N16 77.2(4) . . ?
O5 Dy2 N16 83.4(3) . . ?
N13 Dy2 N16 130.8(4) . . ?
N19 Dy2 N16 77.7(4) . . ?
N14 Dy2 N16 148.9(4) . . ?
N17 Dy2 N16 68.3(4) . . ?
N20 Dy2 N16 130.7(4) . . ?
O4 Dy2 N12 119.5(3) . . ?
O5 Dy2 N12 77.7(4) . . ?
N13 Dy2 N12 68.0(4) . . ?
N19 Dy2 N12 65.8(4) . . ?
N14 Dy2 N12 129.8(4) . . ?
N17 Dy2 N12 125.1(4) . . ?
N20 Dy2 N12 122.2(4) . . ?
N16 Dy2 N12 63.5(4) . . ?
O4 Dy2 N22 25.7(3) . . ?
O5 Dy2 N22 27.3(3) . . ?
N13 Dy2 N22 100.4(4) . . ?
N19 Dy2 N22 159.5(4) . . ?
N14 Dy2 N22 68.0(4) . . ?
N17 Dy2 N22 96.2(4) . . ?
N20 Dy2 N22 132.9(4) . . ?
N16 Dy2 N22 82.3(4) . . ?
N12 Dy2 N22 101.5(4) . . ?
C1 N1 C13 109.0(12) . . ?
C1 N1 C7 110.5(11) . . ?
C13 N1 C7 110.1(12) . . ?
C1 N1 Dy1 109.3(9) . . ?
C13 N1 Dy1 112.8(8) . . ?
C7 N1 Dy1 105.0(9) . . ?
C3 N2 C2 119.4(13) . . ?
C3 N2 Dy1 121.4(10) . . ?
C2 N2 Dy1 118.1(9) . . ?
C6 N3 C4 104.7(12) . . ?
C6 N3 Dy1 140.0(10) . . ?
C4 N3 Dy1 114.8(9) . . ?
C6 N4 C5 108.7(13) . . ?
C6 N4 H15A 125.7 . . ?
C5 N4 H15A 125.7 . . ?
C9 N5 C8 115.4(14) . . ?
C9 N5 Dy1 118.4(11) . . ?
C8 N5 Dy1 126.1(10) . . ?
C12 N6 C10 105.5(12) . . ?
C12 N6 Dy1 139.1(10) . . ?
C10 N6 Dy1 114.7(9) . . ?
C12 N7 C11 107.2(14) . . ?
C12 N7 H18 126.4 . . ?
C11 N7 H18 126.4 . . ?
C15 N8 C14 122.5(13) . . ?
C15 N8 Dy1 119.5(10) . . ?
C14 N8 Dy1 118.0(9) . . ?
C18 N9 C16 105.3(12) . . ?
C18 N9 Dy1 138.0(11) . . ?
C16 N9 Dy1 116.6(9) . . ?
C18 N10 C17 108.7(13) . . ?
C18 N10 H39 125.7 . . ?
C17 N10 H39 125.7 . . ?
O3 N11 O1 121.8(12) . . ?
O3 N11 O2 122.1(12) . . ?
O1 N11 O2 116.1(13) . . ?
O3 N11 Dy1 172.8(10) . . ?
O1 N11 Dy1 59.1(7) . . ?
O2 N11 Dy1 57.6(7) . . ?
C25 N12 C19 108.3(11) . . ?
C25 N12 C31 110.9(12) . . ?
C19 N12 C31 107.3(11) . . ?
C25 N12 Dy2 105.9(9) . . ?
C19 N12 Dy2 109.2(9) . . ?
C31 N12 Dy2 115.1(9) . . ?
C21 N13 C20 122.2(14) . . ?
C21 N13 Dy2 120.4(12) . . ?
C20 N13 Dy2 117.2(9) . . ?
C24 N14 C22 102.8(14) . . ?
C24 N14 Dy2 140.1(11) . . ?
C22 N14 Dy2 116.7(11) . . ?
C24 N15 C23 106.7(17) . . ?
C24 N15 H7 126.6 . . ?
C23 N15 H7 126.6 . . ?
C27 N16 C26 118.8(13) . . ?
C27 N16 Dy2 116.0(10) . . ?
C26 N16 Dy2 125.1(9) . . ?
C30 N17 C28 106.1(12) . . ?
C30 N17 Dy2 140.0(10) . . ?
C28 N17 Dy2 113.9(9) . . ?
C29 N18 C30 110.3(13) . . ?
C29 N18 H4 124.9 . . ?
C30 N18 H4 124.9 . . ?
C33 N19 C32 119.7(13) . . ?
C33 N19 Dy2 122.4(11) . . ?
C32 N19 Dy2 117.9(8) . . ?
C36 N20 C34 103.9(13) . . ?
C36 N20 Dy2 139.4(11) . . ?
C34 N20 Dy2 116.5(10) . . ?
C36 N21 C35 106.0(14) . . ?
C36 N21 H10 127.0 . . ?
C35 N21 H10 127.0 . . ?
O6 N22 O4 123.1(14) . . ?
O6 N22 O5 120.7(12) . . ?
O4 N22 O5 116.2(12) . . ?
O6 N22 Dy2 168.6(11) . . ?
O4 N22 Dy2 58.5(7) . . ?
O5 N22 Dy2 58.8(6) . . ?
O8 N23 O9 122.6(15) . . ?
O8 N23 O7 121.1(15) . . ?
O9 N23 O7 116.1(14) . . ?
O10 N24 O11 122(2) . . ?
O10 N24 O12 125.6(17) . . ?
O11 N24 O12 113(2) . . ?
O14 N25 O15 120.1(19) . . ?
O14 N25 O13 119.9(14) . . ?
O15 N25 O13 119.8(18) . . ?
O18 N26 O16 119.5(16) . . ?
O18 N26 O17 122.5(17) . . ?
O16 N26 O17 117.9(14) . . ?
N11 O1 Dy1 94.6(8) . . ?
N11 O2 Dy1 95.5(8) . . ?
N22 O4 Dy2 95.7(8) . . ?
N22 O5 Dy2 93.9(8) . . ?
C37 O19 H19 109.5 . . ?
C38 O20 H20 109.5 . . ?
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
C1 N1 1.463(19) . ?
C1 C2 1.52(2) . ?
C1 H19A 0.9900 . ?
C1 H19B 0.9900 . ?
C2 N2 1.474(19) . ?
C2 H20A 0.9900 . ?
C2 H20B 0.9900 . ?
C3 N2 1.268(18) . ?
C3 C4 1.45(2) . ?
C3 H21 0.9500 . ?
C4 C5 1.38(2) . ?
C4 N3 1.396(18) . ?
C5 N4 1.344(19) . ?
C5 H23 0.9500 . ?
C6 N4 1.332(18) . ?
C6 N3 1.334(18) . ?
C6 H24 0.9500 . ?
C7 N1 1.491(19) . ?
C7 C8 1.54(2) . ?
C7 H25A 0.9900 . ?
C7 H25B 0.9900 . ?
C8 N5 1.43(2) . ?
C8 H26A 0.9900 . ?
C8 H26B 0.9900 . ?
C9 N5 1.33(2) . ?
C9 C10 1.43(2) . ?
C9 H27 0.9500 . ?
C10 C11 1.38(2) . ?
C10 N6 1.403(19) . ?
C11 N7 1.36(2) . ?
C11 H29 0.9500 . ?
C12 N6 1.334(19) . ?
C12 N7 1.34(2) . ?
C12 H30 0.9500 . ?
C13 N1 1.491(19) . ?
C13 C14 1.53(2) . ?
C13 H31A 0.9900 . ?
C13 H31B 0.9900 . ?
C14 N8 1.45(2) . ?
C14 H32A 0.9900 . ?
C14 H32B 0.9900 . ?
C15 N8 1.278(17) . ?
C15 C16 1.42(2) . ?
C15 H33 0.9500 . ?
C16 C17 1.36(2) . ?
C16 N9 1.375(18) . ?
C17 N10 1.35(2) . ?
C17 H35 0.9500 . ?
C18 N9 1.313(18) . ?
C18 N10 1.317(19) . ?
C18 H36 0.9500 . ?
C19 N12 1.501(18) . ?
C19 C20 1.51(2) . ?
C19 H7A 0.9900 . ?
C19 H7B 0.9900 . ?
C20 N13 1.482(19) . ?
C20 H8A 0.9900 . ?
C20 H8B 0.9900 . ?
C21 N13 1.29(2) . ?
C21 C22 1.44(2) . ?
C21 H9 0.9500 . ?
C22 C23 1.36(2) . ?
C22 N14 1.37(2) . ?
C23 N15 1.38(2) . ?
C23 H11 0.9500 . ?
C24 N15 1.31(2) . ?
C24 N14 1.33(2) . ?
C24 H12 0.9500 . ?
C25 N12 1.489(18) . ?
C25 C26 1.56(2) . ?
C25 H1A 0.9900 . ?
C25 H1B 0.9900 . ?
C26 N16 1.401(19) . ?
C26 H2A 0.9900 . ?
C26 H2B 0.9900 . ?
C27 N16 1.305(18) . ?
C27 C28 1.41(2) . ?
C27 H3 0.9500 . ?
C28 N17 1.390(18) . ?
C28 C29 1.41(2) . ?
C29 N18 1.329(18) . ?
C29 H5 0.9500 . ?
C30 N18 1.334(18) . ?
C30 N17 1.336(18) . ?
C30 H6 0.9500 . ?
C31 C32 1.52(2) . ?
C31 N12 1.53(2) . ?
C31 H13A 0.9900 . ?
C31 H13B 0.9900 . ?
C32 N19 1.470(18) . ?
C32 H14A 0.9900 . ?
C32 H14B 0.9900 . ?
C33 N19 1.285(18) . ?
C33 C34 1.45(2) . ?
C33 H15 0.9500 . ?
C34 C35 1.36(2) . ?
C34 N20 1.39(2) . ?
C35 N21 1.37(2) . ?
C35 H17 0.9500 . ?
C36 N20 1.30(2) . ?
C36 N21 1.33(2) . ?
C36 H18A 0.9500 . ?
C37 O19 1.420(19) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 O20 1.44(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
Dy1 O2 2.419(9) . ?
Dy1 O1 2.454(10) . ?
Dy1 N2 2.473(12) . ?
Dy1 N8 2.481(12) . ?
Dy1 N6 2.486(12) . ?
Dy1 N5 2.509(12) . ?
Dy1 N9 2.517(11) . ?
Dy1 N3 2.527(12) . ?
Dy1 N1 2.688(13) . ?
Dy1 N11 2.851(14) . ?
Dy2 O4 2.443(10) . ?
Dy2 O5 2.444(9) . ?
Dy2 N13 2.453(12) . ?
Dy2 N19 2.463(12) . ?
Dy2 N14 2.465(13) . ?
Dy2 N17 2.470(12) . ?
Dy2 N20 2.507(13) . ?
Dy2 N16 2.507(12) . ?
Dy2 N12 2.641(13) . ?
Dy2 N22 2.850(14) . ?
N4 H15A 0.8800 . ?
N7 H18 0.8800 . ?
N10 H39 0.8800 . ?
N11 O3 1.205(15) . ?
N11 O1 1.267(15) . ?
N11 O2 1.293(15) . ?
N15 H7 0.8800 . ?
N18 H4 0.8800 . ?
N21 H10 0.8800 . ?
N22 O6 1.216(16) . ?
N22 O4 1.243(15) . ?
N22 O5 1.309(16) . ?
N23 O8 1.223(17) . ?
N23 O9 1.236(17) . ?
N23 O7 1.253(17) . ?
N24 O10 1.20(2) . ?
N24 O11 1.25(2) . ?
N24 O12 1.28(2) . ?
N25 O14 1.202(18) . ?
N25 O15 1.222(17) . ?
N25 O13 1.239(18) . ?
N26 O18 1.223(17) . ?
N26 O16 1.242(18) . ?
N26 O17 1.246(19) . ?
O19 H19 0.8400 . ?
O20 H20 0.8400 . ?
