#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:27:18 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179664 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/17/4511795.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_4511795
loop_
_publ_author_name
'Bag, Prasenjit'
'Chakraborty, Amit'
'Rouzières, Mathieu'
'Clérac, Rodolphe'
'Butcher, Raymond J.'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 Oxalato-Bridged Neutral Octanuclear Heterometallic Complexes
 [Ln4K4(L)4(μ-H2O)4(NO3)2(μ-Ox)] (Ln = Dy(III), Gd(III), Tb(III),
 Ho(III); LH3= N[CH2CH2N═CH-C6H3-2-OH-3-OMe]3; Ox = (C2O4)2--):
 Synthesis, Structure, Magnetic and Luminescent Properties
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4583
_journal_paper_doi               10.1021/cg500677t
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety
'C122 H140 Dy4 K4 N18 O38, 4(C H4 O), 10(H2 O)'
_chemical_formula_sum            'C126 H176 Dy4 K4 N18 O52'
_chemical_formula_weight         3581.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.583(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.761(3)
_cell_length_b                   29.264(6)
_cell_length_c                   16.660(3)
_cell_measurement_reflns_used    9229
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.49
_cell_volume                     7283(2)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38572
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    2.235
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.658602
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3628
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.136
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     918
_refine_ls_number_reflns         13449
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1146P)²+13.8161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1875
_reflns_number_gt                10554
_reflns_number_total             13449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500677t_si_001.cif
_cod_data_source_block           Dy4K4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511795--4511798.cif.
;
_cod_original_cell_volume        7284(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4511795
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
H121 H 0.707(3) 0.1443(16) 0.7095(15) 0.03(2) Uiso 1 1 d D
H122 H 0.691(4) 0.1015(10) 0.7157(14) 0.03(2) Uiso 1 1 d D
Dy1 Dy 0.92146(2) 0.129367(12) 0.83301(2) 0.02233(13) Uani 1 1 d D
Dy2 Dy 0.61696(2) 0.119476(11) 0.54491(2) 0.02234(12) Uani 1 1 d D
K1 K 0.71577(11) 0.12680(5) 0.90262(11) 0.0290(4) Uani 1 1 d .
K2 K 0.80655(14) 0.05840(6) 0.49836(13) 0.0427(5) Uani 1 1 d .
N1A N 1.0758(4) 0.1266(2) 0.7972(4) 0.0334(16) Uani 1 1 d .
N12A N 1.0507(4) 0.1631(2) 0.9475(4) 0.0329(15) Uani 1 1 d .
N22A N 0.9518(4) 0.1994(2) 0.7502(4) 0.0301(14) Uani 1 1 d .
N32A N 0.9961(4) 0.0531(2) 0.8637(4) 0.0318(15) Uani 1 1 d .
N1B N 0.4726(4) 0.1540(2) 0.5707(4) 0.0269(14) Uani 1 1 d .
N12B N 0.5121(4) 0.1561(2) 0.4122(4) 0.0330(15) Uani 1 1 d .
N22B N 0.6284(4) 0.2051(2) 0.5821(4) 0.0270(14) Uani 1 1 d .
N32B N 0.5148(4) 0.0591(2) 0.5704(4) 0.0256(13) Uani 1 1 d .
N1N N 0.5583(7) 0.1422(5) 0.9871(8) 0.081(3) Uani 1 1 d .
O11 O 0.8730(3) 0.10564(17) 0.6868(3) 0.0231(10) Uani 1 1 d D
O12 O 0.6652(3) 0.12592(17) 0.6984(3) 0.0215(10) Uani 1 1 d D
O11A O 0.8967(3) 0.12287(17) 0.9586(3) 0.0290(12) Uani 1 1 d .
O12A O 0.8077(4) 0.0873(2) 1.0540(3) 0.0402(14) Uani 1 1 d .
O21A O 0.8005(3) 0.17765(16) 0.8036(3) 0.0240(10) Uani 1 1 d .
O22A O 0.6587(3) 0.21025(17) 0.8377(3) 0.0310(12) Uani 1 1 d .
O31A O 0.8075(3) 0.07532(16) 0.8121(3) 0.0242(11) Uani 1 1 d .
O32A O 0.6471(3) 0.04877(17) 0.8088(3) 0.0284(11) Uani 1 1 d .
O11B O 0.6277(4) 0.0805(2) 0.4302(3) 0.0368(13) Uani 1 1 d .
O12B O 0.6963(5) 0.0169(3) 0.3571(5) 0.0661(17) Uani 1 1 d .
O21B O 0.7557(3) 0.14394(17) 0.5474(3) 0.0256(11) Uani 1 1 d .
O22B O 0.8868(4) 0.13515(19) 0.4812(4) 0.0357(13) Uani 1 1 d .
O31B O 0.7053(3) 0.05664(16) 0.6021(3) 0.0266(11) Uani 1 1 d .
O32B O 0.8518(4) 0.00787(18) 0.6473(4) 0.0395(14) Uani 1 1 d .
O1N O 0.5550(6) 0.1132(3) 0.9378(6) 0.072(2) Uani 1 1 d .
O2N O 0.6348(9) 0.1590(3) 1.0245(7) 0.106(3) Uani 1 1 d .
O3N O 0.4915(9) 0.1574(5) 1.0065(8) 0.149(5) Uani 1 1 d .
O1OX O 0.9216(7) 0.0071(4) 0.4576(9) 0.116(4) Uani 1 1 d .
O2OX O 1.0148(9) 0.0517(5) 0.5633(8) 0.137(4) Uani 1 1 d .
O1S O 0.3889(8) 0.0739(4) 0.8751(6) 0.114(4) Uani 1 1 d .
H1S H 0.4365 0.0876 0.8932 0.171 Uiso 1 1 calc R
O1W O 0.2975(6) 0.1374(3) 0.7374(6) 0.182(7) Uani 1 1 d G
H1WA H 0.3244 0.1470 0.7038 0.273 Uiso 1 1 d G
H1WB H 0.2508 0.1533 0.7312 0.273 Uiso 1 1 d G
O2W O 0.3519(7) 0.2887(4) 0.4690(6) 0.189(7) Uani 1 1 d G
H2WA H 0.3902 0.2866 0.4429 0.284 Uiso 1 1 d G
H2WB H 0.3289 0.2627 0.4709 0.284 Uiso 1 1 d G
O3W O 0.1794(8) 0.1072(3) 0.5719(7) 0.219(8) Uani 1 1 d GU
H3WA H 0.1350 0.1170 0.5853 0.329 Uiso 1 1 d G
H3WB H 0.1793 0.1193 0.5255 0.329 Uiso 1 1 d G
O4W O 0.1674(6) 0.1837(3) 0.4828(5) 0.246(9) Uani 1 1 d GU
H4WA H 0.2172 0.1768 0.5192 0.369 Uiso 1 1 d G
H4WB H 0.1316 0.1613 0.4759 0.369 Uiso 1 1 d G
O5W O 0.2234(8) 0.2683(4) 0.8504(6) 0.163(5) Uani 1 1 d GU
H5WA H 0.2673 0.2826 0.8431 0.244 Uiso 1 1 d G
H5WB H 0.1871 0.2874 0.8602 0.244 Uiso 1 1 d G
O6W O 0.2868(14) 0.3003(7) 0.6910(12) 0.206(7) Uani 1 1 d U
H6W H 0.2541 0.3191 0.7028 0.308 Uiso 1 1 calc R
C082 C 0.5445(6) 0.1153(3) 0.2961(5) 0.041(2) Uani 1 1 d .
C101 C 0.7551(6) 0.0709(3) 1.1042(6) 0.044(2) Uani 1 1 d .
H10A H 0.7802 0.0428 1.1313 0.066 Uiso 1 1 calc R
H10B H 0.6948 0.0657 1.0684 0.066 Uiso 1 1 calc R
H10C H 0.7552 0.0932 1.1464 0.066 Uiso 1 1 calc R
C102 C 0.5790(5) 0.2271(3) 0.8527(5) 0.039(2) Uani 1 1 d .
H10D H 0.5956 0.2461 0.9023 0.058 Uiso 1 1 calc R
H10E H 0.5439 0.2018 0.8609 0.058 Uiso 1 1 calc R
H10F H 0.5446 0.2447 0.8048 0.058 Uiso 1 1 calc R
C103 C 0.5601(5) 0.0341(3) 0.8061(5) 0.0356(19) Uani 1 1 d .
H10G H 0.5449 0.0066 0.7732 0.053 Uiso 1 1 calc R
H10H H 0.5173 0.0575 0.7805 0.053 Uiso 1 1 calc R
H10I H 0.5594 0.0284 0.8626 0.053 Uiso 1 1 calc R
C104 C 0.7340(7) -0.0197(4) 0.3212(7) 0.0661(17) Uani 1 1 d .
H10J H 0.6867 -0.0386 0.2864 0.099 Uiso 1 1 calc R
H10K H 0.7729 -0.0378 0.3660 0.099 Uiso 1 1 calc R
H10L H 0.7675 -0.0071 0.2874 0.099 Uiso 1 1 calc R
C105 C 0.9598(8) 0.1310(3) 0.4475(9) 0.070(4) Uani 1 1 d .
H10M H 0.9461 0.1478 0.3954 0.105 Uiso 1 1 calc R
H10N H 0.9687 0.0994 0.4370 0.105 Uiso 1 1 calc R
H10O H 1.0133 0.1431 0.4874 0.105 Uiso 1 1 calc R
C106 C 0.9302(6) -0.0195(3) 0.6675(7) 0.055(3) Uani 1 1 d .
H10P H 0.9438 -0.0309 0.7243 0.083 Uiso 1 1 calc R
H10Q H 0.9793 -0.0014 0.6632 0.083 Uiso 1 1 calc R
H10R H 0.9204 -0.0447 0.6288 0.083 Uiso 1 1 calc R
C11A C 1.1491(5) 0.1505(3) 0.8616(5) 0.038(2) Uani 1 1 d .
H11A H 1.1859 0.1662 0.8334 0.046 Uiso 1 1 calc R
H11B H 1.1863 0.1280 0.8994 0.046 Uiso 1 1 calc R
C12A C 1.1174(5) 0.1850(3) 0.9138(5) 0.038(2) Uani 1 1 d .
H12A H 1.1679 0.1958 0.9603 0.045 Uiso 1 1 calc R
H12B H 1.0905 0.2110 0.8789 0.045 Uiso 1 1 calc R
C13A C 1.0735(5) 0.1626(3) 1.0300(5) 0.0299(17) Uani 1 1 d .
H13A H 1.1282 0.1756 1.0600 0.036 Uiso 1 1 calc R
C14A C 1.0204(5) 0.1432(3) 1.0793(5) 0.0312(17) Uani 1 1 d .
C15A C 1.0570(6) 0.1453(3) 1.1676(5) 0.0371(19) Uani 1 1 d .
H15A H 1.1128 0.1588 1.1919 0.044 Uiso 1 1 calc R
C16A C 1.0119(6) 0.1278(3) 1.2192(6) 0.041(2) Uani 1 1 d .
H16A H 1.0365 0.1298 1.2777 0.050 Uiso 1 1 calc R
C17A C 0.9286(6) 0.1070(3) 1.1824(5) 0.040(2) Uani 1 1 d .
H17A H 0.8992 0.0939 1.2171 0.048 Uiso 1 1 calc R
C18A C 0.8892(6) 0.1055(3) 1.0953(5) 0.0325(18) Uani 1 1 d .
C19A C 0.9344(5) 0.1235(2) 1.0393(5) 0.0278(17) Uani 1 1 d .
C21A C 1.0604(5) 0.1487(3) 0.7137(5) 0.038(2) Uani 1 1 d .
H21A H 1.0168 0.1311 0.6703 0.045 Uiso 1 1 calc R
H21B H 1.1159 0.1490 0.7002 0.045 Uiso 1 1 calc R
C22A C 1.0265(5) 0.1976(3) 0.7142(5) 0.0367(19) Uani 1 1 d .
H22A H 1.0752 0.2168 0.7475 0.044 Uiso 1 1 calc R
H22B H 1.0063 0.2093 0.6568 0.044 Uiso 1 1 calc R
C23A C 0.9138(5) 0.2382(3) 0.7405(5) 0.0326(18) Uani 1 1 d .
H23A H 0.9375 0.2602 0.7135 0.039 Uiso 1 1 calc R
C24A C 0.8381(5) 0.2527(3) 0.7660(5) 0.0297(17) Uani 1 1 d .
C25A C 0.8167(6) 0.3000(3) 0.7570(5) 0.044(2) Uani 1 1 d .
H25A H 0.8509 0.3195 0.7355 0.052 Uiso 1 1 calc R
C26A C 0.7472(6) 0.3175(3) 0.7791(6) 0.044(2) Uani 1 1 d .
H26A H 0.7350 0.3486 0.7744 0.052 Uiso 1 1 calc R
C27A C 0.6937(6) 0.2875(3) 0.8092(5) 0.041(2) Uani 1 1 d .
H27A H 0.6466 0.2990 0.8254 0.050 Uiso 1 1 calc R
C28A C 0.7113(5) 0.2414(3) 0.8147(5) 0.0290(16) Uani 1 1 d .
C29A C 0.7851(5) 0.2219(2) 0.7959(4) 0.0275(16) Uani 1 1 d .
C31A C 1.0997(5) 0.0783(3) 0.7906(5) 0.038(2) Uani 1 1 d .
H31A H 1.1608 0.0763 0.7897 0.045 Uiso 1 1 calc R
H31B H 1.0606 0.0653 0.7383 0.045 Uiso 1 1 calc R
C32A C 1.0904(5) 0.0518(3) 0.8658(6) 0.042(2) Uani 1 1 d .
H32A H 1.1091 0.0203 0.8634 0.051 Uiso 1 1 calc R
H32B H 1.1284 0.0652 0.9181 0.051 Uiso 1 1 calc R
C33A C 0.9651(6) 0.0157(3) 0.8830(5) 0.0345(19) Uani 1 1 d .
H33A H 1.0063 -0.0079 0.9008 0.041 Uiso 1 1 calc R
C34A C 0.8747(6) 0.0053(3) 0.8810(4) 0.0303(17) Uani 1 1 d .
C35A C 0.8599(6) -0.0387(3) 0.9105(5) 0.0366(19) Uani 1 1 d .
H35A H 0.9087 -0.0579 0.9336 0.044 Uiso 1 1 calc R
C36A C 0.7781(6) -0.0534(3) 0.9061(5) 0.045(2) Uani 1 1 d .
H36A H 0.7706 -0.0825 0.9256 0.054 Uiso 1 1 calc R
C37A C 0.7041(6) -0.0250(3) 0.8720(5) 0.040(2) Uani 1 1 d .
H37A H 0.6473 -0.0350 0.8698 0.047 Uiso 1 1 calc R
C38A C 0.7149(5) 0.0180(3) 0.8415(4) 0.0273(16) Uani 1 1 d .
C39A C 0.8017(5) 0.0348(2) 0.8447(4) 0.0254(16) Uani 1 1 d .
C11B C 0.4097(5) 0.1732(3) 0.4907(5) 0.0348(18) Uani 1 1 d .
H11C H 0.3760 0.1977 0.5055 0.042 Uiso 1 1 calc R
H11D H 0.3674 0.1495 0.4631 0.042 Uiso 1 1 calc R
C12B C 0.4522(6) 0.1915(3) 0.4277(5) 0.039(2) Uani 1 1 d .
H12C H 0.4061 0.1993 0.3751 0.047 Uiso 1 1 calc R
H12D H 0.4861 0.2190 0.4499 0.047 Uiso 1 1 calc R
C13B C 0.5016(6) 0.1493(3) 0.3329(5) 0.045(2) Uani 1 1 d .
H13B H 0.4616 0.1687 0.2949 0.054 Uiso 1 1 calc R
C14B C 0.5230(7) 0.1130(4) 0.2076(6) 0.059(3) Uani 1 1 d .
H14B H 0.4845 0.1350 0.1752 0.070 Uiso 1 1 calc R
C15B C 0.5549(8) 0.0807(5) 0.1666(7) 0.071(3) Uani 1 1 d .
H15B H 0.5388 0.0803 0.1078 0.086 Uiso 1 1 calc R
C16B C 0.6115(8) 0.0486(5) 0.2146(6) 0.071(3) Uani 1 1 d .
H16B H 0.6321 0.0256 0.1869 0.086 Uiso 1 1 calc R
C17B C 0.6407(8) 0.0485(4) 0.3051(7) 0.0661(17) Uani 1 1 d .
C18B C 0.6064(6) 0.0827(3) 0.3475(6) 0.047(2) Uani 1 1 d .
C21B C 0.5028(5) 0.1904(3) 0.6356(5) 0.0334(18) Uani 1 1 d .
H21C H 0.5369 0.1764 0.6890 0.040 Uiso 1 1 calc R
H21D H 0.4506 0.2047 0.6436 0.040 Uiso 1 1 calc R
C22B C 0.5587(5) 0.2261(3) 0.6138(5) 0.0337(18) Uani 1 1 d .
H22C H 0.5875 0.2445 0.6635 0.040 Uiso 1 1 calc R
H22D H 0.5209 0.2461 0.5706 0.040 Uiso 1 1 calc R
C23B C 0.6904(5) 0.2334(2) 0.5787(4) 0.0273(16) Uani 1 1 d .
H23B H 0.6865 0.2626 0.5993 0.033 Uiso 1 1 calc R
C24B C 0.7652(5) 0.2257(2) 0.5473(4) 0.0270(16) Uani 1 1 d .
C25B C 0.8112(5) 0.2645(3) 0.5323(5) 0.0323(18) Uani 1 1 d .
H25B H 0.7936 0.2933 0.5446 0.039 Uiso 1 1 calc R
C26B C 0.8790(5) 0.2614(3) 0.5011(5) 0.0330(18) Uani 1 1 d .
H26B H 0.9079 0.2877 0.4921 0.040 Uiso 1 1 calc R
C27B C 0.9067(5) 0.2186(3) 0.4820(5) 0.0311(17) Uani 1 1 d .
H27B H 0.9534 0.2162 0.4594 0.037 Uiso 1 1 calc R
C28B C 0.8638(5) 0.1794(3) 0.4971(5) 0.0289(16) Uani 1 1 d .
C29B C 0.7925(5) 0.1822(2) 0.5308(4) 0.0240(15) Uani 1 1 d .
C31B C 0.4240(5) 0.1181(3) 0.6030(5) 0.0301(17) Uani 1 1 d .
H31C H 0.3632 0.1281 0.5949 0.036 Uiso 1 1 calc R
H31D H 0.4535 0.1136 0.6631 0.036 Uiso 1 1 calc R
C32B C 0.4223(5) 0.0740(3) 0.5570(5) 0.0308(17) Uani 1 1 d .
H32C H 0.3906 0.0509 0.5782 0.037 Uiso 1 1 calc R
H32D H 0.3915 0.0781 0.4970 0.037 Uiso 1 1 calc R
C33B C 0.5321(5) 0.0177(3) 0.5989(5) 0.0293(17) Uani 1 1 d .
H33B H 0.4837 0.0008 0.6033 0.035 Uiso 1 1 calc R
C34B C 0.6177(5) -0.0053(2) 0.6245(5) 0.0271(16) Uani 1 1 d .
C35B C 0.6169(5) -0.0506(3) 0.6545(5) 0.0313(17) Uani 1 1 d .
H35B H 0.5629 -0.0633 0.6549 0.038 Uiso 1 1 calc R
C36B C 0.6928(5) -0.0762(3) 0.6825(5) 0.0318(17) Uani 1 1 d .
H36B H 0.6912 -0.1056 0.7031 0.038 Uiso 1 1 calc R
C37B C 0.7734(5) -0.0573(3) 0.6799(4) 0.0289(17) Uani 1 1 d .
H37B H 0.8255 -0.0747 0.6972 0.035 Uiso 1 1 calc R
C38B C 0.7760(5) -0.0137(2) 0.6520(5) 0.0262(16) Uani 1 1 d .
C39B C 0.6988(5) 0.0147(2) 0.6242(4) 0.0242(15) Uani 1 1 d .
C1OX C 0.9745(12) -0.0097(4) 0.4743(9) 0.088(6) Uani 1 1 d .
C1S C 0.3623(8) 0.0573(5) 0.9459(8) 0.077(4) Uani 1 1 d .
H1SA H 0.4039 0.0345 0.9762 0.115 Uiso 1 1 calc R
H1SB H 0.3034 0.0443 0.9250 0.115 Uiso 1 1 calc R
H1SC H 0.3619 0.0823 0.9832 0.115 Uiso 1 1 calc R
C2S C 0.3170(18) 0.3181(9) 0.6223(18) 0.205(11) Uani 1 1 d U
H2SA H 0.3094 0.2951 0.5795 0.307 Uiso 1 1 calc R
H2SB H 0.3791 0.3264 0.6445 0.307 Uiso 1 1 calc R
H2SC H 0.2823 0.3446 0.5979 0.307 Uiso 1 1 calc R
H112 H 0.839(3) 0.0840(11) 0.6825(16) 0.004(16) Uiso 1 1 d D
H111 H 0.840(3) 0.1259(10) 0.6592(14) 0.011(18) Uiso 1 1 d D
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
O11A Dy1 O21A 82.65(18) . .
O11A Dy1 O31A 74.28(17) . .
O21A Dy1 O31A 80.67(17) . .
O11A Dy1 O11 145.11(18) . .
O21A Dy1 O11 89.30(16) . .
O31A Dy1 O11 70.92(16) . .
O11A Dy1 N32A 86.81(19) . .
O21A Dy1 N32A 153.83(19) . .
O31A Dy1 N32A 73.43(19) . .
O11 Dy1 N32A 85.76(19) . .
O11A Dy1 N12A 70.51(19) . .
O21A Dy1 N12A 109.73(19) . .
O31A Dy1 N12A 141.31(18) . .
O11 Dy1 N12A 143.22(18) . .
N32A Dy1 N12A 88.9(2) . .
O11A Dy1 N22A 132.42(19) . .
O21A Dy1 N22A 71.50(18) . .
O31A Dy1 N22A 135.89(18) . .
O11 Dy1 N22A 75.13(18) . .
N32A Dy1 N22A 131.2(2) . .
N12A Dy1 N22A 81.4(2) . .
O11A Dy1 N1A 129.8(2) . .
O21A Dy1 N1A 136.09(19) . .
O31A Dy1 N1A 130.95(19) . .
O11 Dy1 N1A 77.56(18) . .
N32A Dy1 N1A 67.6(2) . .
N12A Dy1 N1A 66.8(2) . .
N22A Dy1 N1A 64.7(2) . .
O11A Dy1 K1 45.10(14) . .
O21A Dy1 K1 48.85(12) . .
O31A Dy1 K1 48.50(12) . .
O11 Dy1 K1 106.14(12) . .
N32A Dy1 K1 108.27(15) . .
N12A Dy1 K1 110.07(15) . .
N22A Dy1 K1 120.01(15) . .
N1A Dy1 K1 174.46(15) . .
O11B Dy2 O21B 81.09(18) . .
O11B Dy2 O31B 75.69(19) . .
O21B Dy2 O31B 78.23(17) . .
O11B Dy2 O12 147.07(19) . .
O21B Dy2 O12 88.86(17) . .
O31B Dy2 O12 71.57(16) . .
O11B Dy2 N32B 90.75(19) . .
O21B Dy2 N32B 151.14(19) . .
O31B Dy2 N32B 72.93(18) . .
O12 Dy2 N32B 83.08(18) . .
O11B Dy2 N12B 71.5(2) . .
O21B Dy2 N12B 103.66(18) . .
O31B Dy2 N12B 146.27(19) . .
O12 Dy2 N12B 141.44(19) . .
N32B Dy2 N12B 99.78(19) . .
O11B Dy2 N22B 132.1(2) . .
O21B Dy2 N22B 72.40(19) . .
O31B Dy2 N22B 133.32(18) . .
O12 Dy2 N22B 72.37(17) . .
N32B Dy2 N22B 130.01(19) . .
N12B Dy2 N22B 77.0(2) . .
O11B Dy2 N1B 128.67(19) . .
O21B Dy2 N1B 138.04(19) . .
O31B Dy2 N1B 132.07(17) . .
O12 Dy2 N1B 78.27(17) . .
N32B Dy2 N1B 67.11(19) . .
N12B Dy2 N1B 68.01(19) . .
N22B Dy2 N1B 65.6(2) . .
O11B Dy2 K2 46.69(14) . .
O21B Dy2 K2 48.43(13) . .
O31B Dy2 K2 45.35(12) . .
O12 Dy2 K2 104.50(12) . .
N32B Dy2 K2 107.08(14) . .
N12B Dy2 K2 111.09(15) . .
N22B Dy2 K2 120.78(14) . .
N1B Dy2 K2 173.44(14) . .
O11A K1 O22A 110.85(17) . .
O11A K1 O12A 58.21(16) . .
O22A K1 O12A 139.58(17) . .
O11A K1 O32A 109.71(16) . .
O22A K1 O32A 119.70(16) . .
O12A K1 O32A 99.70(17) . .
O11A K1 O1N 147.7(2) . .
O22A K1 O1N 90.2(2) . .
O12A K1 O1N 89.7(2) . .
O32A K1 O1N 77.62(19) . .
O11A K1 O31A 60.03(15) . .
O22A K1 O31A 115.36(15) . .
O12A K1 O31A 93.23(16) . .
O32A K1 O31A 55.80(15) . .
O1N K1 O31A 133.2(2) . .
O11A K1 O21A 65.48(15) . .
O22A K1 O21A 56.97(15) . .
O12A K1 O21A 123.14(16) . .
O32A K1 O21A 105.87(15) . .
O1N K1 O21A 144.7(2) . .
O31A K1 O21A 63.70(14) . .
O11A K1 O2N 115.2(3) . .
O22A K1 O2N 79.7(2) . .
O12A K1 O2N 73.2(3) . .
O32A K1 O2N 118.9(2) . .
O1N K1 O2N 42.8(3) . .
O31A K1 O2N 164.9(2) . .
O21A K1 O2N 129.2(2) . .
O11A K1 O12 103.97(14) . .
O22A K1 O12 69.41(14) . .
O12A K1 O12 147.90(16) . .
O32A K1 O12 58.80(14) . .
O1N K1 O12 106.4(2) . .
O31A K1 O12 55.43(13) . .
O21A K1 O12 53.12(13) . .
O2N K1 O12 136.7(3) . .
O11A K1 N1N 136.3(2) . .
O22A K1 N1N 81.1(2) . .
O12A K1 N1N 85.0(2) . .
O32A K1 N1N 98.2(3) . .
O1N K1 N1N 20.6(2) . .
O31A K1 N1N 153.3(3) . .
O21A K1 N1N 137.8(2) . .
O2N K1 N1N 22.8(3) . .
O12 K1 N1N 119.3(2) . .
O11A K1 C39A 65.14(17) . .
O22A K1 C39A 137.41(17) . .
O12A K1 C39A 77.19(17) . .
O32A K1 C39A 44.57(17) . .
O1N K1 C39A 115.4(2) . .
O31A K1 C39A 23.36(15) . .
O21A K1 C39A 86.86(16) . .
O2N K1 C39A 142.2(2) . .
O12 K1 C39A 70.86(15) . .
N1N K1 C39A 133.0(3) . .
O11A K1 C38A 88.05(17) . .
O22A K1 C38A 140.33(17) . .
O12A K1 C38A 80.08(17) . .
O32A K1 C38A 23.71(16) . .
O1N K1 C38A 90.7(2) . .
O31A K1 C38A 44.30(16) . .
O21A K1 C38A 106.18(16) . .
O2N K1 C38A 124.5(2) . .
O12 K1 C38A 72.34(15) . .
N1N K1 C38A 109.5(3) . .
C39A K1 C38A 25.03(18) . .
O1OX K2 O22B 93.7(3) . .
O1OX K2 O31B 139.3(3) . .
O22B K2 O31B 119.17(16) . .
O1OX K2 O12B 79.8(3) . .
O22B K2 O12B 118.8(2) . .
O31B K2 O12B 101.54(18) . .
O1OX K2 O11B 137.1(3) . .
O22B K2 O11B 102.56(18) . .
O31B K2 O11B 62.19(16) . .
O12B K2 O11B 57.5(2) . .
O1OX K2 O32B 85.7(4) . .
O22B K2 O32B 123.68(19) . .
O31B K2 O32B 56.92(15) . .
O12B K2 O32B 116.4(2) . .
O11B K2 O32B 115.47(16) . .
O1OX K2 O21B 150.5(3) . .
O22B K2 O21B 57.82(15) . .
O31B K2 O21B 63.41(14) . .
O12B K2 O21B 118.9(2) . .
O11B K2 O21B 64.17(16) . .
O32B K2 O21B 103.23(16) . .
O1OX K2 O2OX 46.5(4) . .
O22B K2 O2OX 66.6(3) . .
O31B K2 O2OX 123.2(3) . .
O12B K2 O2OX 125.6(3) . .
O11B K2 O2OX 169.1(3) . .
O32B K2 O2OX 73.4(3) . .
O21B K2 O2OX 108.7(3) . .
O1OX K2 O11 117.1(3) . .
O22B K2 O11 74.17(16) . .
O31B K2 O11 57.96(14) . .
O12B K2 O11 159.28(17) . .
O11B K2 O11 105.52(14) . .
O32B K2 O11 57.12(15) . .
O21B K2 O11 51.99(13) . .
O2OX K2 O11 73.4(3) . .
O1OX K2 C39B 118.5(3) . .
O22B K2 C39B 138.63(18) . .
O31B K2 C39B 21.53(16) . .
O12B K2 C39B 93.42(19) . .
O11B K2 C39B 72.04(17) . .
O32B K2 C39B 43.44(16) . .
O21B K2 C39B 84.83(16) . .
O2OX K2 C39B 116.6(3) . .
O11 K2 C39B 68.42(14) . .
O1OX K2 C1OX 8.0(4) . .
O22B K2 C1OX 93.9(3) . .
O31B K2 C1OX 134.2(3) . .
O12B K2 C1OX 86.8(3) . .
O11B K2 C1OX 144.3(2) . .
O32B K2 C1OX 78.9(3) . .
O21B K2 C1OX 147.9(3) . .
O2OX K2 C1OX 40.4(3) . .
O11 K2 C1OX 109.4(2) . .
C39B K2 C1OX 114.5(3) . .
O1OX K2 C38B 96.5(4) . .
O22B K2 C38B 141.49(19) . .
O31B K2 C38B 42.82(16) . .
O12B K2 C38B 99.6(2) . .
O11B K2 C38B 94.76(17) . .
O32B K2 C38B 22.10(16) . .
O21B K2 C38B 101.93(15) . .
O2OX K2 C38B 94.8(3) . .
O11 K2 C38B 68.10(15) . .
C39B K2 C38B 24.05(17) . .
C1OX K2 C38B 91.5(3) . .
O1OX K2 H112 119.8(10) . .
O22B K2 H112 88.1(4) . .
O31B K2 H112 45.8(7) . .
O12B K2 H112 146.9(6) . .
O11B K2 H112 100.3(9) . .
O32B K2 H112 46.9(7) . .
O21B K2 H112 57.5(8) . .
O2OX K2 H112 81.1(9) . .
O11 K2 H112 14.2(4) . .
C39B K2 H112 54.4(5) . .
C1OX K2 H112 111.8(10) . .
C38B K2 H112 54.8(5) . .
C31A N1A C11A 110.4(7) . .
C31A N1A C21A 108.4(6) . .
C11A N1A C21A 109.4(6) . .
C31A N1A Dy1 108.4(5) . .
C11A N1A Dy1 112.2(4) . .
C21A N1A Dy1 107.9(4) . .
C13A N12A C12A 114.4(6) . .
C13A N12A Dy1 132.8(5) . .
C12A N12A Dy1 112.6(4) . .
C23A N22A C22A 112.5(7) . .
C23A N22A Dy1 127.9(5) . .
C22A N22A Dy1 119.4(5) . .
C33A N32A C32A 115.7(7) . .
C33A N32A Dy1 128.5(5) . .
C32A N32A Dy1 115.6(5) . .
C21B N1B C11B 110.3(6) . .
C21B N1B C31B 108.9(6) . .
C11B N1B C31B 108.3(6) . .
C21B N1B Dy2 107.4(4) . .
C11B N1B Dy2 111.1(4) . .
C31B N1B Dy2 110.8(4) . .
C13B N12B C12B 113.9(7) . .
C13B N12B Dy2 131.4(6) . .
C12B N12B Dy2 114.7(4) . .
C23B N22B C22B 113.6(6) . .
C23B N22B Dy2 127.5(5) . .
C22B N22B Dy2 118.9(5) . .
C33B N32B C32B 114.4(6) . .
C33B N32B Dy2 130.3(5) . .
C32B N32B Dy2 115.1(4) . .
O1N N1N O2N 116.6(12) . .
O1N N1N O3N 125.1(12) . .
O2N N1N O3N 118.3(15) . .
O1N N1N K1 57.7(6) . .
O2N N1N K1 61.8(7) . .
O3N N1N K1 164.5(10) . .
Dy1 O11 K2 171.7(2) . .
Dy1 O11 H112 107.4(18) . .
K2 O11 H112 65.8(19) . .
Dy1 O11 H111 107.2(19) . .
K2 O11 H111 79.5(18) . .
H112 O11 H111 103(3) . .
Dy2 O12 K1 174.5(2) . .
Dy2 O12 H121 104.2(18) . .
K1 O12 H121 81.3(18) . .
Dy2 O12 H122 104.7(18) . .
K1 O12 H122 73.2(19) . .
H121 O12 H122 103(3) . .
C19A O11A Dy1 144.1(5) . .
C19A O11A K1 116.5(4) . .
Dy1 O11A K1 98.71(18) . .
C18A O12A C101 117.7(6) . .
C18A O12A K1 116.1(4) . .
C101 O12A K1 116.4(5) . .
C29A O21A Dy1 137.8(5) . .
C29A O21A K1 117.7(4) . .
Dy1 O21A K1 93.77(16) . .
C28A O22A C102 117.3(6) . .
C28A O22A K1 124.0(4) . .
C102 O22A K1 115.9(5) . .
C39A O31A Dy1 134.3(4) . .
C39A O31A K1 98.3(4) . .
Dy1 O31A K1 93.39(16) . .
C38A O32A C103 115.9(6) . .
C38A O32A K1 101.6(4) . .
C103 O32A K1 117.6(4) . .
C18B O11B Dy2 142.7(6) . .
C18B O11B K2 109.3(5) . .
Dy2 O11B K2 96.40(18) . .
C17B O12B C104 120.2(8) . .
C17B O12B K2 110.3(6) . .
C104 O12B K2 117.1(6) . .
C29B O21B Dy2 137.5(4) . .
C29B O21B K2 120.2(4) . .
Dy2 O21B K2 94.31(16) . .
C28B O22B C105 116.2(6) . .
C28B O22B K2 127.4(4) . .
C105 O22B K2 116.3(5) . .
C39B O31B Dy2 141.0(5) . .
C39B O31B K2 108.5(4) . .
Dy2 O31B K2 96.98(17) . .
C38B O32B C106 115.7(6) . .
C38B O32B K2 108.3(5) . .
C106 O32B K2 117.9(5) . .
N1N O1N K1 101.7(7) . .
N1N O2N K1 95.3(8) . .
C1OX O1OX C1OX 39.6(14) . 3_756
C1OX O1OX K2 149.0(17) . .
C1OX O1OX K2 114.1(7) 3_756 .
C1OX O2OX K2 99.3(10) 3_756 .
C1S O1S H1S 109.5 . .
H1WA O1W H1WB 109.5 . .
H2WA O2W H2WB 109.5 . .
H3WA O3W H3WB 109.5 . .
H4WA O4W H4WB 109.5 . .
H5WA O5W H5WB 109.5 . .
C2S O6W H6W 109.5 . .
C14B C082 C18B 118.9(9) . .
C14B C082 C13B 119.3(10) . .
C18B C082 C13B 121.7(7) . .
O12A C101 H10A 109.5 . .
O12A C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
O12A C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
O22A C102 H10D 109.5 . .
O22A C102 H10E 109.5 . .
H10D C102 H10E 109.5 . .
O22A C102 H10F 109.5 . .
H10D C102 H10F 109.5 . .
H10E C102 H10F 109.5 . .
O32A C103 H10G 109.5 . .
O32A C103 H10H 109.5 . .
H10G C103 H10H 109.5 . .
O32A C103 H10I 109.5 . .
H10G C103 H10I 109.5 . .
H10H C103 H10I 109.5 . .
O12B C104 H10J 109.5 . .
O12B C104 H10K 109.5 . .
H10J C104 H10K 109.5 . .
O12B C104 H10L 109.5 . .
H10J C104 H10L 109.5 . .
H10K C104 H10L 109.5 . .
O22B C105 H10M 109.5 . .
O22B C105 H10N 109.5 . .
H10M C105 H10N 109.5 . .
O22B C105 H10O 109.5 . .
H10M C105 H10O 109.5 . .
H10N C105 H10O 109.5 . .
O32B C106 H10P 109.5 . .
O32B C106 H10Q 109.5 . .
H10P C106 H10Q 109.5 . .
O32B C106 H10R 109.5 . .
H10P C106 H10R 109.5 . .
H10Q C106 H10R 109.5 . .
N1A C11A C12A 114.0(6) . .
N1A C11A H11A 108.7 . .
C12A C11A H11A 108.7 . .
N1A C11A H11B 108.7 . .
C12A C11A H11B 108.7 . .
H11A C11A H11B 107.6 . .
N12A C12A C11A 109.4(7) . .
N12A C12A H12A 109.8 . .
C11A C12A H12A 109.8 . .
N12A C12A H12B 109.8 . .
C11A C12A H12B 109.8 . .
H12A C12A H12B 108.2 . .
N12A C13A C14A 125.6(7) . .
N12A C13A H13A 117.2 . .
C14A C13A H13A 117.2 . .
C15A C14A C19A 121.5(7) . .
C15A C14A C13A 117.0(8) . .
C19A C14A C13A 121.5(7) . .
C16A C15A C14A 121.1(8) . .
C16A C15A H15A 119.5 . .
C14A C15A H15A 119.5 . .
C15A C16A C17A 119.3(8) . .
C15A C16A H16A 120.4 . .
C17A C16A H16A 120.4 . .
C18A C17A C16A 121.1(8) . .
C18A C17A H17A 119.4 . .
C16A C17A H17A 119.4 . .
O12A C18A C17A 125.4(7) . .
O12A C18A C19A 113.4(7) . .
C17A C18A C19A 121.1(8) . .
O11A C19A C14A 123.3(7) . .
O11A C19A C18A 120.8(7) . .
C14A C19A C18A 115.9(7) . .
O11A C19A K1 44.2(4) . .
C14A C19A K1 153.0(5) . .
C18A C19A K1 80.9(5) . .
N1A C21A C22A 110.8(6) . .
N1A C21A H21A 109.5 . .
C22A C21A H21A 109.5 . .
N1A C21A H21B 109.5 . .
C22A C21A H21B 109.5 . .
H21A C21A H21B 108.1 . .
N22A C22A C21A 111.0(6) . .
N22A C22A H22A 109.4 . .
C21A C22A H22A 109.4 . .
N22A C22A H22B 109.4 . .
C21A C22A H22B 109.4 . .
H22A C22A H22B 108.0 . .
N22A C23A C24A 128.4(7) . .
N22A C23A H23A 115.8 . .
C24A C23A H23A 115.8 . .
C25A C24A C29A 120.5(7) . .
C25A C24A C23A 116.3(7) . .
C29A C24A C23A 123.2(7) . .
C26A C25A C24A 121.4(8) . .
C26A C25A H25A 119.3 . .
C24A C25A H25A 119.3 . .
C25A C26A C27A 119.1(8) . .
C25A C26A H26A 120.5 . .
C27A C26A H26A 120.5 . .
C28A C27A C26A 120.1(8) . .
C28A C27A H27A 120.0 . .
C26A C27A H27A 120.0 . .
O22A C28A C27A 123.1(7) . .
O22A C28A C29A 114.1(6) . .
C27A C28A C29A 122.9(8) . .
O21A C29A C28A 120.9(7) . .
O21A C29A C24A 123.2(7) . .
C28A C29A C24A 115.9(7) . .
N1A C31A C32A 109.5(6) . .
N1A C31A H31A 109.8 . .
C32A C31A H31A 109.8 . .
N1A C31A H31B 109.8 . .
C32A C31A H31B 109.8 . .
H31A C31A H31B 108.2 . .
N32A C32A C31A 109.1(6) . .
N32A C32A H32A 109.9 . .
C31A C32A H32A 109.9 . .
N32A C32A H32B 109.9 . .
C31A C32A H32B 109.9 . .
H32A C32A H32B 108.3 . .
N32A C33A C34A 128.7(7) . .
N32A C33A H33A 115.6 . .
C34A C33A H33A 115.6 . .
C39A C34A C35A 120.0(8) . .
C39A C34A C33A 123.0(7) . .
C35A C34A C33A 116.8(7) . .
C36A C35A C34A 122.2(8) . .
C36A C35A H35A 118.9 . .
C34A C35A H35A 118.9 . .
C35A C36A C37A 119.7(8) . .
C35A C36A H36A 120.1 . .
C37A C36A H36A 120.1 . .
C38A C37A C36A 120.2(8) . .
C38A C37A H37A 119.9 . .
C36A C37A H37A 119.9 . .
O32A C38A C37A 124.7(7) . .
O32A C38A C39A 113.7(6) . .
C37A C38A C39A 121.5(7) . .
O32A C38A K1 54.7(3) . .
C37A C38A K1 137.9(5) . .
C39A C38A K1 75.6(4) . .
O31A C39A C34A 124.9(7) . .
O31A C39A C38A 118.8(7) . .
C34A C39A C38A 116.3(7) . .
O31A C39A K1 58.3(3) . .
C34A C39A K1 136.8(5) . .
C38A C39A K1 79.4(4) . .
N1B C11B C12B 116.0(6) . .
N1B C11B H11C 108.3 . .
C12B C11B H11C 108.3 . .
N1B C11B H11D 108.3 . .
C12B C11B H11D 108.3 . .
H11C C11B H11D 107.4 . .
N12B C12B C11B 108.8(6) . .
N12B C12B H12C 109.9 . .
C11B C12B H12C 109.9 . .
N12B C12B H12D 109.9 . .
C11B C12B H12D 109.9 . .
H12C C12B H12D 108.3 . .
N12B C13B C082 127.9(9) . .
N12B C13B H13B 116.0 . .
C082 C13B H13B 116.0 . .
C15B C14B C082 123.9(12) . .
C15B C14B H14B 118.0 . .
C082 C14B H14B 118.0 . .
C14B C15B C16B 117.7(10) . .
C14B C15B H15B 121.2 . .
C16B C15B H15B 121.2 . .
C15B C16B C17B 123.4(11) . .
C15B C16B H16B 118.3 . .
C17B C16B H16B 118.3 . .
O12B C17B C18B 115.2(9) . .
O12B C17B C16B 126.3(10) . .
C18B C17B C16B 118.4(12) . .
O11B C18B C17B 118.4(10) . .
O11B C18B C082 123.8(8) . .
C17B C18B C082 117.6(9) . .
N1B C21B C22B 113.9(6) . .
N1B C21B H21C 108.8 . .
C22B C21B H21C 108.8 . .
N1B C21B H21D 108.8 . .
C22B C21B H21D 108.8 . .
H21C C21B H21D 107.7 . .
C21B C22B N22B 110.8(6) . .
C21B C22B H22C 109.5 . .
N22B C22B H22C 109.5 . .
C21B C22B H22D 109.5 . .
N22B C22B H22D 109.5 . .
H22C C22B H22D 108.1 . .
N22B C23B C24B 128.8(7) . .
N22B C23B H23B 115.6 . .
C24B C23B H23B 115.6 . .
C29B C24B C25B 119.3(7) . .
C29B C24B C23B 123.1(7) . .
C25B C24B C23B 117.6(7) . .
C26B C25B C24B 122.4(8) . .
C26B C25B H25B 118.8 . .
C24B C25B H25B 118.8 . .
C25B C26B C27B 119.9(7) . .
C25B C26B H26B 120.0 . .
C27B C26B H26B 120.0 . .
C28B C27B C26B 119.5(7) . .
C28B C27B H27B 120.3 . .
C26B C27B H27B 120.3 . .
O22B C28B C27B 124.0(7) . .
O22B C28B C29B 114.7(6) . .
C27B C28B C29B 121.3(7) . .
O21B C29B C24B 122.9(6) . .
O21B C29B C28B 119.4(6) . .
C24B C29B C28B 117.7(7) . .
N1B C31B C32B 110.4(6) . .
N1B C31B H31C 109.6 . .
C32B C31B H31C 109.6 . .
N1B C31B H31D 109.6 . .
C32B C31B H31D 109.6 . .
H31C C31B H31D 108.1 . .
N32B C32B C31B 108.9(6) . .
N32B C32B H32C 109.9 . .
C31B C32B H32C 109.9 . .
N32B C32B H32D 109.9 . .
C31B C32B H32D 109.9 . .
H32C C32B H32D 108.3 . .
N32B C33B C34B 127.5(7) . .
N32B C33B H33B 116.2 . .
C34B C33B H33B 116.2 . .
C39B C34B C35B 120.1(7) . .
C39B C34B C33B 124.7(7) . .
C35B C34B C33B 115.2(7) . .
C36B C35B C34B 121.8(7) . .
C36B C35B H35B 119.1 . .
C34B C35B H35B 119.1 . .
C35B C36B C37B 118.8(7) . .
C35B C36B H36B 120.6 . .
C37B C36B H36B 120.6 . .
C38B C37B C36B 120.4(7) . .
C38B C37B H37B 119.8 . .
C36B C37B H37B 119.8 . .
C37B C38B O32B 124.7(7) . .
C37B C38B C39B 122.7(7) . .
O32B C38B C39B 112.5(6) . .
C37B C38B K2 147.9(5) . .
O32B C38B K2 49.6(4) . .
C39B C38B K2 73.2(4) . .
O31B C39B C34B 123.4(7) . .
O31B C39B C38B 120.5(6) . .
C34B C39B C38B 116.1(7) . .
O31B C39B K2 50.0(3) . .
C34B C39B K2 143.6(5) . .
C38B C39B K2 82.7(4) . .
O1OX C1OX C1OX 109(2) . 3_756
O1OX C1OX O2OX 123.1(16) . 3_756
C1OX C1OX O2OX 128(2) 3_756 3_756
O1OX C1OX O1OX 140.4(14) . 3_756
C1OX C1OX O1OX 31.9(12) 3_756 3_756
O2OX C1OX O1OX 96.4(13) 3_756 3_756
O1OX C1OX K2 23.0(13) . .
C1OX C1OX K2 90.5(19) 3_756 .
O2OX C1OX K2 139.5(11) 3_756 .
O1OX C1OX K2 121.3(8) 3_756 .
O1S C1S H1SA 109.5 . .
O1S C1S H1SB 109.5 . .
H1SA C1S H1SB 109.5 . .
O1S C1S H1SC 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
O6W C2S H2SA 109.5 . .
O6W C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
O6W C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O11A 2.256(5) .
Dy1 O21A 2.297(5) .
Dy1 O31A 2.335(5) .
Dy1 O11 2.411(5) .
Dy1 N32A 2.499(6) .
Dy1 N12A 2.508(6) .
Dy1 N22A 2.597(6) .
Dy1 N1A 2.684(6) .
Dy1 K1 3.7758(18) .
Dy2 O11B 2.277(5) .
Dy2 O21B 2.288(5) .
Dy2 O31B 2.320(5) .
Dy2 O12 2.432(5) .
Dy2 N32B 2.516(6) .
Dy2 N12B 2.538(7) .
Dy2 N22B 2.573(6) .
Dy2 N1B 2.647(6) .
Dy2 K2 3.7686(19) .
K1 O11A 2.706(6) .
K1 O22A 2.706(5) .
K1 O12A 2.732(6) .
K1 O32A 2.784(5) .
K1 O1N 2.806(7) .
K1 O31A 2.833(5) .
K1 O21A 2.849(5) .
K1 O2N 2.880(10) .
K1 O12 3.237(5) .
K1 N1N 3.252(12) .
K1 C39A 3.294(7) .
K1 C38A 3.342(8) .
K2 O1OX 2.606(10) .
K2 O22B 2.638(6) .
K2 O31B 2.701(5) .
K2 O12B 2.726(7) .
K2 O11B 2.759(6) .
K2 O32B 2.780(6) .
K2 O21B 2.827(5) .
K2 O2OX 3.118(14) .
K2 O11 3.281(5) .
K2 C39B 3.345(7) .
K2 C1OX 3.437(19) .
K2 C38B 3.466(8) .
K2 H112 3.04(2) .
N1A C31A 1.478(10) .
N1A C11A 1.478(10) .
N1A C21A 1.482(10) .
N12A C13A 1.305(9) .
N12A C12A 1.484(10) .
N22A C23A 1.272(10) .
N22A C22A 1.484(9) .
N32A C33A 1.279(10) .
N32A C32A 1.477(10) .
N1B C21B 1.484(10) .
N1B C11B 1.495(9) .
N1B C31B 1.497(10) .
N12B C13B 1.294(10) .
N12B C12B 1.480(11) .
N22B C23B 1.295(10) .
N22B C22B 1.496(9) .
N32B C33B 1.298(9) .
N32B C32B 1.468(9) .
N1N O1N 1.170(15) .
N1N O2N 1.268(14) .
N1N O3N 1.274(15) .
O11 H112 0.817(19) .
O11 H111 0.825(19) .
O12 H121 0.83(2) .
O12 H122 0.825(19) .
O11A C19A 1.285(9) .
O12A C18A 1.358(10) .
O12A C101 1.434(9) .
O21A C29A 1.315(8) .
O22A C28A 1.366(9) .
O22A C102 1.443(8) .
O31A C39A 1.320(8) .
O32A C38A 1.372(9) .
O32A C103 1.423(9) .
O11B C18B 1.311(10) .
O12B C17B 1.375(15) .
O12B C104 1.443(11) .
O21B C29B 1.329(8) .
O22B C28B 1.393(9) .
O22B C105 1.437(11) .
O31B C39B 1.295(8) .
O32B C38B 1.373(8) .
O32B C106 1.420(10) .
O1OX C1OX 0.930(16) .
O1OX C1OX 1.67(2) 3_756
O2OX C1OX 1.414(18) 3_756
O1S C1S 1.454(14) .
O1S H1S 0.8200 .
O1W H1WA 0.8500 .
O1W H1WB 0.8499 .
O2W H2WA 0.8499 .
O2W H2WB 0.8500 .
O3W H3WA 0.8500 .
O3W H3WB 0.8501 .
O4W H4WA 0.8500 .
O4W H4WB 0.8500 .
O5W H5WA 0.8501 .
O5W H5WB 0.8502 .
O6W C2S 1.47(3) .
O6W H6W 0.8200 .
C082 C14B 1.406(12) .
C082 C18B 1.438(14) .
C082 C13B 1.444(13) .
C101 H10A 0.9600 .
C101 H10B 0.9600 .
C101 H10C 0.9600 .
C102 H10D 0.9600 .
C102 H10E 0.9600 .
C102 H10F 0.9600 .
C103 H10G 0.9600 .
C103 H10H 0.9600 .
C103 H10I 0.9600 .
C104 H10J 0.9600 .
C104 H10K 0.9600 .
C104 H10L 0.9600 .
C105 H10M 0.9600 .
C105 H10N 0.9600 .
C105 H10O 0.9600 .
C106 H10P 0.9600 .
C106 H10Q 0.9600 .
C106 H10R 0.9600 .
C11A C12A 1.516(12) .
C11A H11A 0.9700 .
C11A H11B 0.9700 .
C12A H12A 0.9700 .
C12A H12B 0.9700 .
C13A C14A 1.462(11) .
C13A H13A 0.9300 .
C14A C15A 1.400(11) .
C14A C19A 1.426(11) .
C15A C16A 1.376(12) .
C15A H15A 0.9300 .
C16A C17A 1.400(13) .
C16A H16A 0.9300 .
C17A C18A 1.385(11) .
C17A H17A 0.9300 .
C18A C19A 1.443(11) .
C21A C22A 1.528(12) .
C21A H21A 0.9700 .
C21A H21B 0.9700 .
C22A H22A 0.9700 .
C22A H22B 0.9700 .
C23A C24A 1.450(11) .
C23A H23A 0.9300 .
C24A C25A 1.422(11) .
C24A C29A 1.423(10) .
C25A C26A 1.362(13) .
C25A H25A 0.9300 .
C26A C27A 1.415(13) .
C26A H26A 0.9300 .
C27A C28A 1.375(11) .
C27A H27A 0.9300 .
C28A C29A 1.418(11) .
C31A C32A 1.521(11) .
C31A H31A 0.9700 .
C31A H31B 0.9700 .
C32A H32A 0.9700 .
C32A H32B 0.9700 .
C33A C34A 1.447(12) .
C33A H33A 0.9300 .
C34A C39A 1.411(10) .
C34A C35A 1.425(11) .
C35A C36A 1.339(12) .
C35A H35A 0.9300 .
C36A C37A 1.398(12) .
C36A H36A 0.9300 .
C37A C38A 1.388(10) .
C37A H37A 0.9300 .
C38A C39A 1.439(10) .
C11B C12B 1.512(11) .
C11B H11C 0.9700 .
C11B H11D 0.9700 .
C12B H12C 0.9700 .
C12B H12D 0.9700 .
C13B H13B 0.9300 .
C14B C15B 1.355(16) .
C14B H14B 0.9300 .
C15B C16B 1.364(18) .
C15B H15B 0.9300 .
C16B C17B 1.430(15) .
C16B H16B 0.9300 .
C17B C18B 1.428(13) .
C21B C22B 1.486(11) .
C21B H21C 0.9700 .
C21B H21D 0.9700 .
C22B H22C 0.9700 .
C22B H22D 0.9700 .
C23B C24B 1.451(11) .
C23B H23B 0.9300 .
C24B C29B 1.401(10) .
C24B C25B 1.411(10) .
C25B C26B 1.332(11) .
C25B H25B 0.9300 .
C26B C27B 1.396(11) .
C26B H26B 0.9300 .
C27B C28B 1.393(10) .
C27B H27B 0.9300 .
C28B C29B 1.409(10) .
C31B C32B 1.497(11) .
C31B H31C 0.9700 .
C31B H31D 0.9700 .
C32B H32C 0.9700 .
C32B H32D 0.9700 .
C33B C34B 1.446(11) .
C33B H33B 0.9300 .
C34B C39B 1.406(10) .
C34B C35B 1.420(10) .
C35B C36B 1.361(11) .
C35B H35B 0.9300 .
C36B C37B 1.398(10) .
C36B H36B 0.9300 .
C37B C38B 1.365(10) .
C37B H37B 0.9300 .
C38B C39B 1.424(10) .
C1OX C1OX 1.12(2) 3_756
C1OX O2OX 1.414(18) 3_756
C1OX O1OX 1.67(2) 3_756
C1S H1SA 0.9600 .
C1S H1SB 0.9600 .
C1S H1SC 0.9600 .
C2S H2SA 0.9600 .
C2S H2SB 0.9600 .
C2S H2SC 0.9600 .
