#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:50:02 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178794 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/48/4104818.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_4104818
loop_
_publ_author_name
'William J. Evans'
'Ming Fang'
'Gaël Zucchi'
'Filipp Furche'
'Joseph W. Ziller'
'Ryan M. Hoekstra'
'Jeffrey I. Zink'
_publ_section_title
;
 Isolation of Dysprosium and Yttrium Complexes of a Three-Electron
 Reduction Product in the Activation of Dinitrogen, the (N2)3- Radical
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11195
_journal_page_last               11202
_journal_paper_doi               10.1021/ja9036753
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C96 H164 Dy2 K N2 O14'
_chemical_formula_weight         1934.39
_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           SHELXTL
_cell_angle_alpha                109.2667(7)
_cell_angle_beta                 99.9592(8)
_cell_angle_gamma                104.5794(8)
_cell_formula_units_Z            1
_cell_length_a                   12.8686(6)
_cell_length_b                   13.3829(6)
_cell_length_c                   16.2559(7)
_cell_measurement_reflns_used    5795
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.30
_cell_volume                     2455.21(19)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      138(2)
_diffrn_detector_area_resol_mean n/a
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART1K CCD'
_diffrn_measurement_method       'phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24097
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.611
_exptl_absorpt_correction_T_max  0.8302
_exptl_absorpt_correction_T_min  0.6795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown-orange
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1017
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.900
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         9974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0369
_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)+(0.0405P)²+3.2376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                8226
_reflns_number_total             9974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9036753_si_003.cif
_cod_data_source_block           gz30
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4104818
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
Dy1 Dy -0.096335(15) -0.155496(16) -0.007975(11) 0.02978(7) Uani 1 1 d . . .
O1 O -0.2338(2) -0.2516(2) -0.12914(16) 0.0318(6) Uani 1 1 d . . .
O2 O -0.1345(2) -0.1801(2) 0.10950(16) 0.0304(6) Uani 1 1 d . . .
O3 O 0.0397(2) -0.2531(3) -0.00801(18) 0.0407(7) Uani 1 1 d . . .
N1 N 0.0432(3) -0.0213(3) -0.0080(2) 0.0359(8) Uani 1 1 d . . .
C1 C -0.3309(3) -0.3190(3) -0.1892(2) 0.0266(8) Uani 1 1 d . . .
C2 C -0.4295(3) -0.2882(3) -0.1904(2) 0.0290(8) Uani 1 1 d . . .
C3 C -0.5305(3) -0.3669(3) -0.2478(3) 0.0337(9) Uani 1 1 d . . .
H3A H -0.5968 -0.3480 -0.2468 0.040 Uiso 1 1 calc R . .
C4 C -0.5383(3) -0.4716(3) -0.3062(3) 0.0363(9) Uani 1 1 d . . .
H4A H -0.6093 -0.5251 -0.3428 0.044 Uiso 1 1 calc R . .
C5 C -0.4411(3) -0.4982(3) -0.3109(3) 0.0320(8) Uani 1 1 d . . .
H5A H -0.4462 -0.5691 -0.3535 0.038 Uiso 1 1 calc R . .
C6 C -0.3370(3) -0.4238(3) -0.2550(2) 0.0269(8) Uani 1 1 d . . .
C7 C -0.4234(4) -0.1690(4) -0.1310(3) 0.0369(9) Uani 1 1 d . . .
C8 C -0.3906(5) -0.1466(4) -0.0297(3) 0.0550(13) Uani 1 1 d . . .
H8A H -0.3171 -0.1543 -0.0127 0.083 Uiso 1 1 calc R . .
H8B H -0.4463 -0.2008 -0.0176 0.083 Uiso 1 1 calc R . .
H8C H -0.3876 -0.0703 0.0059 0.083 Uiso 1 1 calc R . .
C9 C -0.5374(4) -0.1511(4) -0.1511(3) 0.0478(11) Uani 1 1 d . . .
H9A H -0.5626 -0.1648 -0.2154 0.072 Uiso 1 1 calc R . .
H9B H -0.5297 -0.0738 -0.1139 0.072 Uiso 1 1 calc R . .
H9C H -0.5923 -0.2033 -0.1366 0.072 Uiso 1 1 calc R . .
C10 C -0.3405(4) -0.0813(4) -0.1518(3) 0.0434(10) Uani 1 1 d . . .
H10A H -0.2650 -0.0845 -0.1343 0.065 Uiso 1 1 calc R . .
H10B H -0.3413 -0.0062 -0.1174 0.065 Uiso 1 1 calc R . .
H10C H -0.3626 -0.0976 -0.2169 0.065 Uiso 1 1 calc R . .
C11 C -0.2309(3) -0.4545(3) -0.2654(3) 0.0334(9) Uani 1 1 d . . .
C12 C -0.1457(3) -0.3617(4) -0.2780(3) 0.0382(9) Uani 1 1 d . . .
H12A H -0.1777 -0.3540 -0.3339 0.057 Uiso 1 1 calc R . .
H12B H -0.0777 -0.3811 -0.2820 0.057 Uiso 1 1 calc R . .
H12C H -0.1272 -0.2906 -0.2261 0.057 Uiso 1 1 calc R . .
C13 C -0.1810(4) -0.4769(4) -0.1821(3) 0.0402(10) Uani 1 1 d . . .
H13A H -0.1618 -0.4094 -0.1268 0.060 Uiso 1 1 calc R . .
H13B H -0.1135 -0.4961 -0.1889 0.060 Uiso 1 1 calc R . .
H13C H -0.2361 -0.5393 -0.1780 0.060 Uiso 1 1 calc R . .
C14 C -0.2557(4) -0.5615(4) -0.3494(3) 0.0437(10) Uani 1 1 d . . .
H14A H -0.2941 -0.5535 -0.4033 0.066 Uiso 1 1 calc R . .
H14B H -0.3036 -0.6256 -0.3419 0.066 Uiso 1 1 calc R . .
H14C H -0.1854 -0.5738 -0.3568 0.066 Uiso 1 1 calc R . .
C15 C -0.1552(3) -0.1882(3) 0.1850(2) 0.0274(8) Uani 1 1 d . . .
C16 C -0.1172(3) -0.0902(3) 0.2674(2) 0.0283(8) Uani 1 1 d . . .
C17 C -0.1366(3) -0.1023(3) 0.3461(2) 0.0321(9) Uani 1 1 d . . .
H17A H -0.1108 -0.0380 0.4014 0.039 Uiso 1 1 calc R . .
C18 C -0.1920(3) -0.2047(4) 0.3458(3) 0.0339(9) Uani 1 1 d . . .
H18A H -0.2033 -0.2106 0.4004 0.041 Uiso 1 1 calc R . .
C19 C -0.2313(3) -0.2995(4) 0.2654(3) 0.0331(9) Uani 1 1 d . . .
H19A H -0.2700 -0.3698 0.2658 0.040 Uiso 1 1 calc R . .
C20 C -0.2155(3) -0.2940(3) 0.1840(2) 0.0286(8) Uani 1 1 d . . .
C21 C -0.0561(3) 0.0268(3) 0.2705(2) 0.0307(8) Uani 1 1 d . . .
C22 C -0.0210(4) 0.1190(4) 0.3671(3) 0.0429(10) Uani 1 1 d . . .
H22A H 0.0304 0.1021 0.4084 0.064 Uiso 1 1 calc R . .
H22B H -0.0875 0.1217 0.3882 0.064 Uiso 1 1 calc R . .
H22C H 0.0165 0.1919 0.3660 0.064 Uiso 1 1 calc R . .
C23 C 0.0513(3) 0.0289(4) 0.2412(3) 0.0378(9) Uani 1 1 d . . .
H23A H 0.0324 -0.0254 0.1786 0.057 Uiso 1 1 calc R . .
H23B H 0.1010 0.0091 0.2814 0.057 Uiso 1 1 calc R . .
H23C H 0.0892 0.1042 0.2448 0.057 Uiso 1 1 calc R . .
C24 C -0.1355(4) 0.0599(3) 0.2099(3) 0.0354(9) Uani 1 1 d . . .
H24A H -0.1630 0.0019 0.1481 0.053 Uiso 1 1 calc R . .
H24B H -0.0951 0.1317 0.2086 0.053 Uiso 1 1 calc R . .
H24C H -0.1989 0.0670 0.2344 0.053 Uiso 1 1 calc R . .
C25 C -0.2589(4) -0.4021(3) 0.0966(3) 0.0387(10) Uani 1 1 d . . .
C26 C -0.3253(4) -0.5047(4) 0.1122(3) 0.0513(12) Uani 1 1 d . . .
H26A H -0.3896 -0.4907 0.1324 0.077 Uiso 1 1 calc R . .
H26B H -0.2767 -0.5171 0.1587 0.077 Uiso 1 1 calc R . .
H26C H -0.3517 -0.5714 0.0553 0.077 Uiso 1 1 calc R . .
C27 C -0.1593(4) -0.4289(4) 0.0650(3) 0.0482(12) Uani 1 1 d . . .
H27A H -0.1871 -0.4964 0.0087 0.072 Uiso 1 1 calc R . .
H27B H -0.1121 -0.4416 0.1120 0.072 Uiso 1 1 calc R . .
H27C H -0.1152 -0.3656 0.0542 0.072 Uiso 1 1 calc R . .
C28 C -0.3396(4) -0.3898(4) 0.0217(3) 0.0469(11) Uani 1 1 d . . .
H28A H -0.4032 -0.3749 0.0427 0.070 Uiso 1 1 calc R . .
H28B H -0.3666 -0.4593 -0.0329 0.070 Uiso 1 1 calc R . .
H28C H -0.3003 -0.3273 0.0076 0.070 Uiso 1 1 calc R . .
C29 C 0.0930(6) -0.2790(7) -0.0806(5) 0.0286(18) Uiso 0.590(13) 1 d P A 1
H29A H 0.0667 -0.2508 -0.1267 0.034 Uiso 0.590(13) 1 calc PR A 1
H29B H 0.0761 -0.3610 -0.1106 0.034 Uiso 0.590(13) 1 calc PR A 1
C30 C 0.2159(7) -0.2208(8) -0.0357(6) 0.044(2) Uiso 0.590(13) 1 d P A 1
H30A H 0.2379 -0.1406 -0.0263 0.053 Uiso 0.590(13) 1 calc PR A 1
H30B H 0.2605 -0.2570 -0.0720 0.053 Uiso 0.590(13) 1 calc PR A 1
C31 C 0.2304(8) -0.2345(8) 0.0536(7) 0.046(2) Uiso 0.590(13) 1 d P A 1
H31A H 0.3002 -0.1788 0.0991 0.055 Uiso 0.590(13) 1 calc PR A 1
H31B H 0.2300 -0.3111 0.0462 0.055 Uiso 0.590(13) 1 calc PR A 1
C32 C 0.1230(6) -0.2123(8) 0.0800(5) 0.035(2) Uiso 0.590(13) 1 d P A 1
H32A H 0.0973 -0.2543 0.1168 0.042 Uiso 0.590(13) 1 calc PR A 1
H32B H 0.1383 -0.1313 0.1145 0.042 Uiso 0.590(13) 1 calc PR A 1
C29B C 0.1245(11) -0.2206(14) -0.0574(9) 0.050(3) Uiso 0.410(13) 1 d P A 2
H29C H 0.1452 -0.1397 -0.0458 0.060 Uiso 0.410(13) 1 calc PR A 2
H29D H 0.0952 -0.2651 -0.1236 0.060 Uiso 0.410(13) 1 calc PR A 2
C30B C 0.2242(10) -0.2484(11) -0.0158(9) 0.042(3) Uiso 0.410(13) 1 d P A 2
H30C H 0.2235 -0.3233 -0.0547 0.050 Uiso 0.410(13) 1 calc PR A 2
H30D H 0.2959 -0.1915 -0.0071 0.050 Uiso 0.410(13) 1 calc PR A 2
C31B C 0.2072(11) -0.2465(11) 0.0736(9) 0.039(3) Uiso 0.410(13) 1 d P A 2
H31C H 0.2376 -0.2996 0.0915 0.047 Uiso 0.410(13) 1 calc PR A 2
H31D H 0.2440 -0.1702 0.1218 0.047 Uiso 0.410(13) 1 calc PR A 2
C32B C 0.0931(13) -0.2787(16) 0.0583(10) 0.063(4) Uiso 0.410(13) 1 d P A 2
H32C H 0.0634 -0.3608 0.0412 0.075 Uiso 0.410(13) 1 calc PR A 2
H32D H 0.0759 -0.2417 0.1155 0.075 Uiso 0.410(13) 1 calc PR A 2
K1 K -0.5000 -1.0000 -0.5000 0.0337(3) Uani 1 2 d S . .
O4 O -0.5623(3) -0.8581(3) -0.5641(3) 0.0588(9) Uani 1 1 d . . .
O5 O -0.7090(2) -1.1440(3) -0.58918(19) 0.0417(7) Uani 1 1 d . . .
O6 O -0.5507(3) -0.9075(3) -0.3464(2) 0.0508(8) Uani 1 1 d . . .
C33 C -0.4980(4) -0.7607(4) -0.5706(3) 0.0489(12) Uani 1 1 d . . .
H33A H -0.4770 -0.7801 -0.6283 0.059 Uiso 1 1 calc R . .
H33B H -0.4287 -0.7221 -0.5196 0.059 Uiso 1 1 calc R . .
C34 C -0.5688(5) -0.6855(5) -0.5674(3) 0.0624(15) Uani 1 1 d . . .
H34A H -0.5981 -0.6872 -0.6285 0.075 Uiso 1 1 calc R . .
H34B H -0.5253 -0.6071 -0.5254 0.075 Uiso 1 1 calc R . .
C35 C -0.6631(5) -0.7355(4) -0.5331(3) 0.0534(12) Uani 1 1 d . . .
H35A H -0.6440 -0.7012 -0.4660 0.064 Uiso 1 1 calc R . .
H35B H -0.7335 -0.7259 -0.5592 0.064 Uiso 1 1 calc R . .
C36 C -0.6718(4) -0.8548(4) -0.5659(4) 0.0589(14) Uani 1 1 d . . .
H36A H -0.7020 -0.8896 -0.5260 0.071 Uiso 1 1 calc R . .
H36B H -0.7223 -0.8962 -0.6284 0.071 Uiso 1 1 calc R . .
C37 C -0.7748(4) -1.1761(4) -0.6809(3) 0.0404(10) Uani 1 1 d . . .
H37A H -0.7539 -1.2342 -0.7240 0.048 Uiso 1 1 calc R . .
H37B H -0.7626 -1.1103 -0.6979 0.048 Uiso 1 1 calc R . .
C38 C -0.8959(4) -1.2216(4) -0.6829(3) 0.0419(10) Uani 1 1 d . . .
H38A H -0.9203 -1.3038 -0.6998 0.050 Uiso 1 1 calc R . .
H38B H -0.9458 -1.2042 -0.7257 0.050 Uiso 1 1 calc R . .
C39 C -0.8938(4) -1.1593(4) -0.5849(3) 0.0467(11) Uani 1 1 d . . .
H39A H -0.8976 -1.0833 -0.5745 0.056 Uiso 1 1 calc R . .
H39B H -0.9561 -1.2014 -0.5684 0.056 Uiso 1 1 calc R . .
C40 C -0.7824(4) -1.1539(4) -0.5327(3) 0.0417(10) Uani 1 1 d . . .
H40A H -0.7535 -1.0882 -0.4741 0.050 Uiso 1 1 calc R . .
H40B H -0.7894 -1.2228 -0.5206 0.050 Uiso 1 1 calc R . .
C41 C -0.5199(4) -0.7888(4) -0.3144(3) 0.0500(12) Uani 1 1 d . . .
H41A H -0.5837 -0.7671 -0.3368 0.060 Uiso 1 1 calc R . .
H41B H -0.4567 -0.7584 -0.3362 0.060 Uiso 1 1 calc R . .
C42 C -0.4866(4) -0.7443(5) -0.2140(3) 0.0554(13) Uani 1 1 d . . .
H42A H -0.5081 -0.6770 -0.1881 0.066 Uiso 1 1 calc R . .
H42B H -0.4050 -0.7249 -0.1893 0.066 Uiso 1 1 calc R . .
C43 C -0.5508(5) -0.8402(5) -0.1946(3) 0.0610(15) Uani 1 1 d . . .
H43A H -0.6262 -0.8372 -0.1919 0.073 Uiso 1 1 calc R . .
H43B H -0.5107 -0.8396 -0.1367 0.073 Uiso 1 1 calc R . .
C44 C -0.5578(5) -0.9430(4) -0.2746(3) 0.0579(14) Uani 1 1 d . . .
H44A H -0.4954 -0.9707 -0.2599 0.069 Uiso 1 1 calc R . .
H44B H -0.6294 -1.0040 -0.2908 0.069 Uiso 1 1 calc R . .
O7 O 0.1477(5) -0.4142(6) -0.2896(3) 0.1034(17) Uani 1 1 d . . .
C45 C 0.0843(6) -0.5230(7) -0.3505(7) 0.095(2) Uani 1 1 d . . .
H45A H 0.0047 -0.5294 -0.3694 0.114 Uiso 1 1 calc R . .
H45B H 0.0897 -0.5770 -0.3218 0.114 Uiso 1 1 calc R . .
C46 C 0.1289(6) -0.5470(6) -0.4293(5) 0.106(3) Uani 1 1 d . . .
H46A H 0.0685 -0.5932 -0.4865 0.127 Uiso 1 1 calc R . .
H46B H 0.1845 -0.5855 -0.4236 0.127 Uiso 1 1 calc R . .
C47 C 0.1836(6) -0.4282(8) -0.4241(5) 0.097(3) Uani 1 1 d . . .
H47A H 0.2652 -0.4106 -0.4154 0.116 Uiso 1 1 calc R . .
H47B H 0.1498 -0.4190 -0.4795 0.116 Uiso 1 1 calc R . .
C48 C 0.1595(6) -0.3577(6) -0.3447(6) 0.089(2) Uani 1 1 d . . .
H48B H 0.2215 -0.2853 -0.3126 0.107 Uiso 1 1 calc R . .
H48A H 0.0899 -0.3421 -0.3634 0.107 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'
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
O1 Dy1 O2 112.27(10) . .
O1 Dy1 N1 119.41(11) . .
O2 Dy1 N1 126.65(11) . .
O1 Dy1 N1 108.80(11) . 2
O2 Dy1 N1 114.04(10) . 2
N1 Dy1 N1 37.00(17) . 2
O1 Dy1 O3 108.74(10) . .
O2 Dy1 O3 92.22(9) . .
N1 Dy1 O3 83.60(12) . .
N1 Dy1 O3 119.96(11) 2 .
C1 O1 Dy1 165.3(2) . .
C15 O2 Dy1 176.3(2) . .
C32B O3 C29 106.5(7) . .
C32B O3 C32 32.5(7) . .
C29 O3 C32 109.7(4) . .
C32B O3 C29B 106.8(8) . .
C29 O3 C29B 27.7(5) . .
C32 O3 C29B 94.9(6) . .
C32B O3 Dy1 130.7(7) . .
C29 O3 Dy1 122.1(3) . .
C32 O3 Dy1 114.1(3) . .
C29B O3 Dy1 112.3(5) . .
N1 N1 Dy1 71.7(3) 2 .
N1 N1 Dy1 71.3(3) 2 2
Dy1 N1 Dy1 143.01(17) . 2
O1 C1 C2 121.2(3) . .
O1 C1 C6 119.6(3) . .
C2 C1 C6 119.2(3) . .
C3 C2 C1 118.5(3) . .
C3 C2 C7 120.6(4) . .
C1 C2 C7 120.9(3) . .
C4 C3 C2 122.3(4) . .
C3 C4 C5 119.3(4) . .
C6 C5 C4 121.5(4) . .
C5 C6 C1 118.7(3) . .
C5 C6 C11 119.9(3) . .
C1 C6 C11 121.4(3) . .
C8 C7 C2 111.6(3) . .
C8 C7 C9 106.0(4) . .
C2 C7 C9 111.8(4) . .
C8 C7 C10 110.9(4) . .
C2 C7 C10 109.9(3) . .
C9 C7 C10 106.5(4) . .
C12 C11 C14 105.9(3) . .
C12 C11 C6 110.6(3) . .
C14 C11 C6 112.1(3) . .
C12 C11 C13 111.6(3) . .
C14 C11 C13 106.8(3) . .
C6 C11 C13 109.8(3) . .
O2 C15 C20 120.4(3) . .
O2 C15 C16 119.9(3) . .
C20 C15 C16 119.8(3) . .
C17 C16 C15 118.4(3) . .
C17 C16 C21 120.2(3) . .
C15 C16 C21 121.4(3) . .
C18 C17 C16 121.9(4) . .
C17 C18 C19 119.8(3) . .
C18 C19 C20 121.6(4) . .
C19 C20 C15 118.5(3) . .
C19 C20 C25 119.7(3) . .
C15 C20 C25 121.8(3) . .
C23 C21 C24 111.0(3) . .
C23 C21 C22 106.7(3) . .
C24 C21 C22 106.3(3) . .
C23 C21 C16 111.1(3) . .
C24 C21 C16 109.6(3) . .
C22 C21 C16 112.0(3) . .
C28 C25 C27 111.0(4) . .
C28 C25 C20 110.7(4) . .
C27 C25 C20 109.6(4) . .
C28 C25 C26 106.4(4) . .
C27 C25 C26 107.1(4) . .
C20 C25 C26 111.9(3) . .
O3 C29 C30 105.4(5) . .
C29 C30 C31 102.7(7) . .
C30 C31 C32 100.9(7) . .
O3 C32 C31 103.7(6) . .
O3 C29B C30B 102.7(9) . .
C31B C30B C29B 103.6(10) . .
C32B C31B C30B 104.1(11) . .
O3 C32B C31B 113.7(12) . .
O4 K1 O4 179.999(1) . 2_434
O4 K1 O6 89.37(11) . 2_434
O4 K1 O6 90.63(11) 2_434 2_434
O4 K1 O6 90.63(11) . .
O4 K1 O6 89.37(11) 2_434 .
O6 K1 O6 180.000(1) 2_434 .
O4 K1 O5 93.70(10) . 2_434
O4 K1 O5 86.30(10) 2_434 2_434
O6 K1 O5 94.41(10) 2_434 2_434
O6 K1 O5 85.59(10) . 2_434
O4 K1 O5 86.30(10) . .
O4 K1 O5 93.70(10) 2_434 .
O6 K1 O5 85.59(10) 2_434 .
O6 K1 O5 94.41(10) . .
O5 K1 O5 180.0 2_434 .
O4 K1 C41 106.06(12) . 2_434
O4 K1 C41 73.94(12) 2_434 2_434
O6 K1 C41 21.95(10) 2_434 2_434
O6 K1 C41 158.05(10) . 2_434
O5 K1 C41 106.93(10) 2_434 2_434
O5 K1 C41 73.07(10) . 2_434
O4 K1 C41 73.94(12) . .
O4 K1 C41 106.06(12) 2_434 .
O6 K1 C41 158.05(10) 2_434 .
O6 K1 C41 21.95(10) . .
O5 K1 C41 73.07(10) 2_434 .
O5 K1 C41 106.93(10) . .
C41 K1 C41 179.999(1) 2_434 .
O4 K1 C36 20.96(12) . .
O4 K1 C36 159.04(12) 2_434 .
O6 K1 C36 101.30(12) 2_434 .
O6 K1 C36 78.70(12) . .
O5 K1 C36 109.59(11) 2_434 .
O5 K1 C36 70.41(11) . .
C41 K1 C36 112.36(12) 2_434 .
C41 K1 C36 67.64(12) . .
O4 K1 C36 159.04(12) . 2_434
O4 K1 C36 20.96(12) 2_434 2_434
O6 K1 C36 78.70(12) 2_434 2_434
O6 K1 C36 101.30(12) . 2_434
O5 K1 C36 70.41(11) 2_434 2_434
O5 K1 C36 109.59(11) . 2_434
C41 K1 C36 67.64(12) 2_434 2_434
C41 K1 C36 112.36(12) . 2_434
C36 K1 C36 180.000(1) . 2_434
C33 O4 C36 109.4(4) . .
C33 O4 K1 130.6(3) . .
C36 O4 K1 116.7(3) . .
C40 O5 C37 109.3(3) . .
C40 O5 K1 114.9(2) . .
C37 O5 K1 130.2(2) . .
C44 O6 C41 110.6(4) . .
C44 O6 K1 130.2(3) . .
C41 O6 K1 113.5(2) . .
O4 C33 C34 107.3(4) . .
C33 C34 C35 103.6(4) . .
C36 C35 C34 102.3(4) . .
O4 C36 C35 106.6(4) . .
O4 C36 K1 42.3(2) . .
C35 C36 K1 133.1(3) . .
O5 C37 C38 106.5(3) . .
C37 C38 C39 102.2(3) . .
C40 C39 C38 102.1(4) . .
O5 C40 C39 105.9(3) . .
O6 C41 C42 107.3(4) . .
O6 C41 K1 44.59(18) . .
C42 C41 K1 140.2(3) . .
C41 C42 C43 102.9(4) . .
C42 C43 C44 103.4(4) . .
O6 C44 C43 105.6(4) . .
C48 O7 C45 102.6(6) . .
O7 C45 C46 107.4(6) . .
C45 C46 C47 101.3(5) . .
C48 C47 C46 102.7(6) . .
O7 C48 C47 107.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O1 2.154(2) .
Dy1 O2 2.158(2) .
Dy1 N1 2.197(3) .
Dy1 N1 2.203(4) 2
Dy1 O3 2.434(3) .
O1 C1 1.326(4) .
O2 C15 1.331(4) .
O3 C32B 1.363(14) .
O3 C29 1.454(7) .
O3 C32 1.467(7) .
O3 C29B 1.523(13) .
N1 N1 1.396(7) 2
N1 Dy1 2.203(4) 2
C1 C2 1.428(5) .
C1 C6 1.429(5) .
C2 C3 1.383(6) .
C2 C7 1.542(5) .
C3 C4 1.376(6) .
C4 C5 1.393(6) .
C5 C6 1.386(5) .
C6 C11 1.543(5) .
C7 C8 1.533(6) .
C7 C9 1.542(6) .
C7 C10 1.544(6) .
C11 C12 1.531(6) .
C11 C14 1.532(6) .
C11 C13 1.549(5) .
C15 C20 1.426(5) .
C15 C16 1.431(5) .
C16 C17 1.397(5) .
C16 C21 1.545(5) .
C17 C18 1.374(6) .
C18 C19 1.388(6) .
C19 C20 1.396(5) .
C20 C25 1.545(5) .
C21 C23 1.535(5) .
C21 C24 1.542(5) .
C21 C22 1.545(5) .
C25 C28 1.538(6) .
C25 C27 1.541(6) .
C25 C26 1.548(6) .
C29 C30 1.499(11) .
C30 C31 1.509(12) .
C31 C32 1.585(12) .
C29B C30B 1.532(18) .
C30B C31B 1.499(16) .
C31B C32B 1.375(18) .
K1 O4 2.668(3) .
K1 O4 2.668(3) 2_434
K1 O6 2.668(3) 2_434
K1 O6 2.668(3) .
K1 O5 2.692(3) 2_434
K1 O5 2.692(3) .
K1 C41 3.487(5) 2_434
K1 C41 3.487(5) .
K1 C36 3.539(5) .
K1 C36 3.539(5) 2_434
O4 C33 1.405(6) .
O4 C36 1.417(6) .
O5 C40 1.439(5) .
O5 C37 1.443(5) .
O6 C44 1.406(5) .
O6 C41 1.421(6) .
C33 C34 1.512(7) .
C34 C35 1.518(7) .
C35 C36 1.474(7) .
C37 C38 1.514(6) .
C38 C39 1.526(6) .
C39 C40 1.504(6) .
C41 C42 1.480(7) .
C42 C43 1.500(7) .
C43 C44 1.520(7) .
O7 C48 1.354(9) .
O7 C45 1.393(9) .
C45 C46 1.465(10) .
C46 C47 1.536(11) .
C47 C48 1.461(10) .
