#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:22:57 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/70/1557089.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_1557089
loop_
_publ_author_name
'Ryan, Austin J.'
'Ziller, Joseph W.'
'Evans, William J.'
_publ_section_title
;
 The importance of the counter-cation in reductive rare-earth metal
 chemistry: 18-crown-6 instead of 2,2,2-cryptand allows isolation of
 [YII(NR2)3]1− and ynediolate and enediolate complexes from CO
 reactions
;
_journal_issue                   7
_journal_name_full               'Chemical Science'
_journal_page_first              2006
_journal_page_last               2014
_journal_paper_doi               10.1039/C9SC05794C
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C78 H190 Dy2 K2 N6 O21 Si12'
_chemical_formula_weight         2288.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-29 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.1276(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.4899(16)
_cell_length_b                   18.8304(12)
_cell_length_c                   25.7453(16)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.31
_cell_volume                     12034.4(13)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      88(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            74183
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.158
_diffrn_reflns_theta_min         1.357
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_T_max  0.4319
_exptl_absorpt_correction_T_min  0.3949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       Sphere
_exptl_crystal_F_000             4824
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         15305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0279P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0846
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10683
_reflns_number_total             15305
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc05794c3.cif
_cod_data_source_block           ajr15
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not_measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1557089--1557101.cif.

 Adding full bibliography for 1557089--1557101.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1557089
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.696
_shelx_estimated_absorpt_t_max   0.932
_exptl_absorpt_special_details
; 
Reflections not merged 
   75398 Corrected reflections written to file ajr15s.hkl 
 Estimated minimum and maximum transmission:  0.3949  0.4319 
 The ratio of these values is more reliable than their absolute values! 
 Additional spherical absorption correction applied with mu*r =  0.6000 
 Lambda/2 correction factor = 0.00150 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.65949(2) 0.16550(2) 0.29828(2) 0.01967(5) Uani 1 1 d . . . . .
K1 K 1.02711(3) 0.19981(4) 0.42659(3) 0.02093(15) Uani 1 1 d . . . . .
Si1 Si 0.62477(4) 0.34034(5) 0.29370(4) 0.0315(2) Uani 1 1 d . . . . .
Si2 Si 0.71954(4) 0.30115(5) 0.38221(4) 0.0343(3) Uani 1 1 d . . . . .
Si3 Si 0.63598(4) 0.09039(5) 0.17572(4) 0.0281(2) Uani 1 1 d . . . . .
Si4 Si 0.73578(4) 0.18163(5) 0.20090(4) 0.0254(2) Uani 1 1 d . . . . .
Si5 Si 0.71881(4) 0.01560(5) 0.36865(4) 0.0271(2) Uani 1 1 d . . . . .
Si6 Si 0.61659(4) 0.07130(5) 0.39285(4) 0.0293(2) Uani 1 1 d . . . . .
N1 N 0.67116(11) 0.28040(13) 0.32674(11) 0.0259(6) Uani 1 1 d . . . . .
N3 N 0.68174(11) 0.14279(14) 0.21833(10) 0.0243(6) Uani 1 1 d . . . . .
N2 N 0.66922(10) 0.07793(13) 0.36148(10) 0.0222(6) Uani 1 1 d . . . . .
O1 O 0.57638(9) 0.16537(11) 0.27300(9) 0.0255(5) Uani 1 1 d . . . . .
O2 O 1.09516(9) 0.09475(11) 0.39360(8) 0.0241(5) Uani 1 1 d . . . . .
O3 O 1.14085(9) 0.20235(12) 0.46382(9) 0.0277(5) Uani 1 1 d . . . . .
O4 O 1.08283(10) 0.33101(12) 0.46268(9) 0.0313(6) Uani 1 1 d . . . . .
O5 O 0.96985(9) 0.32931(11) 0.42759(9) 0.0293(5) Uani 1 1 d . . . . .
O6 O 0.93176(10) 0.22906(13) 0.34852(9) 0.0331(6) Uani 1 1 d . . . . .
O7 O 0.98448(8) 0.09857(11) 0.34786(8) 0.0227(5) Uani 1 1 d . . . . .
O8 O 0.91599(8) -0.03758(11) 0.45527(8) 0.0221(5) Uani 1 1 d . . . . .
O9 O 0.94119(8) 0.14943(10) 0.47371(8) 0.0205(5) Uani 1 1 d . . . . .
O10 O 1.04352(8) 0.18013(10) 0.53597(8) 0.0198(5) Uani 1 1 d . . . . .
C1 C 0.52375(12) 0.16557(16) 0.25716(13) 0.0237(7) Uani 1 1 d . . . . .
C2 C 0.64986(17) 0.43465(19) 0.29613(17) 0.0510(12) Uani 1 1 d . . . . .
H2A H 0.6604 0.4504 0.3333 0.076 Uiso 1 1 calc R U . . .
H2B H 0.6212 0.4655 0.2764 0.076 Uiso 1 1 calc R U . . .
H2C H 0.6811 0.4371 0.2799 0.076 Uiso 1 1 calc R U . . .
C3 C 0.60419(17) 0.31982(19) 0.22081(14) 0.0421(10) Uani 1 1 d . . . . .
H3A H 0.6360 0.3209 0.2054 0.063 Uiso 1 1 calc R U . . .
H3B H 0.5780 0.3553 0.2031 0.063 Uiso 1 1 calc R U . . .
H3C H 0.5878 0.2725 0.2158 0.063 Uiso 1 1 calc R U . . .
C4 C 0.56196(15) 0.34238(18) 0.32042(14) 0.0341(9) Uani 1 1 d . . . . .
H4A H 0.5438 0.2963 0.3143 0.051 Uiso 1 1 calc R U . . .
H4B H 0.5378 0.3796 0.3021 0.051 Uiso 1 1 calc R U . . .
H4C H 0.5716 0.3524 0.3588 0.051 Uiso 1 1 calc R U . . .
C5 C 0.77017(16) 0.3695(2) 0.37181(18) 0.0493(11) Uani 1 1 d . . . . .
H5A H 0.7827 0.3579 0.3396 0.074 Uiso 1 1 calc R U . . .
H5B H 0.8009 0.3697 0.4027 0.074 Uiso 1 1 calc R U . . .
H5C H 0.7533 0.4166 0.3678 0.074 Uiso 1 1 calc R U . . .
C6 C 0.69157(17) 0.3375(2) 0.43864(16) 0.0543(12) Uani 1 1 d . . . . .
H6A H 0.6692 0.3792 0.4262 0.081 Uiso 1 1 calc R U . . .
H6B H 0.7213 0.3513 0.4682 0.081 Uiso 1 1 calc R U . . .
H6C H 0.6697 0.3010 0.4508 0.081 Uiso 1 1 calc R U . . .
C7 C 0.75924(15) 0.2194(2) 0.40787(15) 0.0430(10) Uani 1 1 d . . . . .
H7A H 0.7352 0.1838 0.4178 0.064 Uiso 1 1 calc R U . . .
H7B H 0.7876 0.2317 0.4392 0.064 Uiso 1 1 calc R U . . .
H7C H 0.7757 0.2000 0.3800 0.064 Uiso 1 1 calc R U . . .
C8 C 0.57549(14) 0.14083(18) 0.13914(13) 0.0303(8) Uani 1 1 d . . . . .
H8A H 0.5548 0.1574 0.1645 0.045 Uiso 1 1 calc R U . . .
H8B H 0.5529 0.1097 0.1127 0.045 Uiso 1 1 calc R U . . .
H8C H 0.5872 0.1817 0.1211 0.045 Uiso 1 1 calc R U . . .
C9 C 0.61101(16) 0.01631(18) 0.21295(15) 0.0414(10) Uani 1 1 d . . . . .
H9A H 0.6406 -0.0166 0.2269 0.062 Uiso 1 1 calc R U . . .
H9B H 0.5818 -0.0091 0.1887 0.062 Uiso 1 1 calc R U . . .
H9C H 0.5976 0.0361 0.2426 0.062 Uiso 1 1 calc R U . . .
C10 C 0.66464(16) 0.04550(19) 0.12283(14) 0.0404(10) Uani 1 1 d . . . . .
H10A H 0.6766 0.0816 0.1007 0.061 Uiso 1 1 calc R U . . .
H10B H 0.6369 0.0158 0.1005 0.061 Uiso 1 1 calc R U . . .
H10C H 0.6953 0.0158 0.1399 0.061 Uiso 1 1 calc R U . . .
C11 C 0.79113(15) 0.11814(19) 0.19484(14) 0.0379(10) Uani 1 1 d . . . . .
H11A H 0.8024 0.0912 0.2281 0.057 Uiso 1 1 calc R U . . .
H11B H 0.8219 0.1449 0.1881 0.057 Uiso 1 1 calc R U . . .
H11C H 0.7779 0.0853 0.1652 0.057 Uiso 1 1 calc R U . . .
C12 C 0.71943(13) 0.23237(18) 0.13615(13) 0.0296(8) Uani 1 1 d . . . . .
H12A H 0.7045 0.1998 0.1068 0.044 Uiso 1 1 calc R U . . .
H12B H 0.7523 0.2543 0.1299 0.044 Uiso 1 1 calc R U . . .
H12C H 0.6929 0.2694 0.1380 0.044 Uiso 1 1 calc R U . . .
C13 C 0.76732(13) 0.24915(19) 0.25179(13) 0.0319(8) Uani 1 1 d . . . . .
H13A H 0.7405 0.2852 0.2551 0.048 Uiso 1 1 calc R U . . .
H13B H 0.7976 0.2719 0.2407 0.048 Uiso 1 1 calc R U . . .
H13C H 0.7804 0.2258 0.2863 0.048 Uiso 1 1 calc R U . . .
C14 C 0.76340(14) 0.03482(19) 0.32148(14) 0.0341(9) Uani 1 1 d . . . . .
H14A H 0.7416 0.0367 0.2849 0.051 Uiso 1 1 calc R U . . .
H14B H 0.7905 -0.0028 0.3243 0.051 Uiso 1 1 calc R U . . .
H14C H 0.7814 0.0806 0.3306 0.051 Uiso 1 1 calc R U . . .
C15 C 0.76534(15) 0.0112(2) 0.43684(13) 0.0385(9) Uani 1 1 d . . . . .
H15A H 0.7809 0.0582 0.4467 0.058 Uiso 1 1 calc R U . . .
H15B H 0.7943 -0.0229 0.4363 0.058 Uiso 1 1 calc R U . . .
H15C H 0.7450 -0.0041 0.4629 0.058 Uiso 1 1 calc R U . . .
C16 C 0.69198(16) -0.07738(18) 0.35408(15) 0.0421(10) Uani 1 1 d . . . . .
H16A H 0.6703 -0.0904 0.3795 0.063 Uiso 1 1 calc R U . . .
H16B H 0.7222 -0.1106 0.3574 0.063 Uiso 1 1 calc R U . . .
H16C H 0.6696 -0.0795 0.3177 0.063 Uiso 1 1 calc R U . . .
C17 C 0.63534(17) 0.0291(2) 0.46092(15) 0.0465(11) Uani 1 1 d . . . . .
H17A H 0.6460 -0.0203 0.4575 0.070 Uiso 1 1 calc R U . . .
H17B H 0.6043 0.0305 0.4774 0.070 Uiso 1 1 calc R U . . .
H17C H 0.6654 0.0553 0.4832 0.070 Uiso 1 1 calc R U . . .
C18 C 0.55844(15) 0.01914(19) 0.35368(16) 0.0407(10) Uani 1 1 d . . . . .
H18A H 0.5456 0.0411 0.3186 0.061 Uiso 1 1 calc R U . . .
H18B H 0.5293 0.0186 0.3728 0.061 Uiso 1 1 calc R U . . .
H18C H 0.5700 -0.0297 0.3492 0.061 Uiso 1 1 calc R U . . .
C19 C 0.59046(15) 0.16138(17) 0.40559(15) 0.0341(9) Uani 1 1 d . . . . .
H19A H 0.6199 0.1898 0.4268 0.051 Uiso 1 1 calc R U . . .
H19B H 0.5619 0.1561 0.4251 0.051 Uiso 1 1 calc R U . . .
H19C H 0.5760 0.1852 0.3715 0.051 Uiso 1 1 calc R U . . .
C20 C 1.01950(13) 0.04820(17) 0.33249(13) 0.0272(8) Uani 1 1 d . . . . .
H20A H 1.0346 0.0677 0.3033 0.033 Uiso 1 1 calc R U . . .
H20B H 0.9994 0.0042 0.3196 0.033 Uiso 1 1 calc R U . . .
C21 C 1.06417(13) 0.03206(17) 0.38029(13) 0.0259(8) Uani 1 1 d . . . . .
H21A H 1.0490 0.0170 0.4107 0.031 Uiso 1 1 calc R U . . .
H21B H 1.0871 -0.0068 0.3719 0.031 Uiso 1 1 calc R U . . .
C22 C 1.14253(13) 0.08309(18) 0.43430(13) 0.0275(8) Uani 1 1 d . . . . .
H22A H 1.1651 0.0460 0.4229 0.033 Uiso 1 1 calc R U . . .
H22B H 1.1327 0.0670 0.4675 0.033 Uiso 1 1 calc R U . . .
C23 C 1.17287(14) 0.15184(19) 0.44390(15) 0.0341(9) Uani 1 1 d . . . . .
H23A H 1.2075 0.1447 0.4700 0.041 Uiso 1 1 calc R U . . .
H23B H 1.1807 0.1693 0.4102 0.041 Uiso 1 1 calc R U . . .
C24 C 1.16633(14) 0.26979(19) 0.47313(15) 0.0358(9) Uani 1 1 d . . . . .
H24A H 1.1704 0.2906 0.4389 0.043 Uiso 1 1 calc R U . . .
H24B H 1.2026 0.2644 0.4967 0.043 Uiso 1 1 calc R U . . .
C25 C 1.13273(15) 0.31777(19) 0.49884(14) 0.0353(9) Uani 1 1 d . . . . .
H25A H 1.1263 0.2952 0.5316 0.042 Uiso 1 1 calc R U . . .
H25B H 1.1520 0.3631 0.5090 0.042 Uiso 1 1 calc R U . . .
C26 C 1.04814(15) 0.37190(19) 0.48759(15) 0.0375(9) Uani 1 1 d . . . . .
H26A H 1.0671 0.4151 0.5039 0.045 Uiso 1 1 calc R U . . .
H26B H 1.0377 0.3437 0.5161 0.045 Uiso 1 1 calc R U . . .
C27 C 0.99924(16) 0.39199(18) 0.44635(16) 0.0404(10) Uani 1 1 d . . . . .
H27A H 0.9765 0.4246 0.4619 0.048 Uiso 1 1 calc R U . . .
H27B H 1.0099 0.4166 0.4164 0.048 Uiso 1 1 calc R U . . .
C28 C 0.92544(17) 0.3438(2) 0.38505(16) 0.0509(12) Uani 1 1 d . . . . .
H28A H 0.9380 0.3650 0.3548 0.061 Uiso 1 1 calc R U . . .
H28B H 0.9008 0.3779 0.3967 0.061 Uiso 1 1 calc R U . . .
C29 C 0.89666(16) 0.2755(2) 0.36816(16) 0.0487(11) Uani 1 1 d . . . . .
H29A H 0.8856 0.2533 0.3989 0.058 Uiso 1 1 calc R U . . .
H29B H 0.8639 0.2847 0.3399 0.058 Uiso 1 1 calc R U . . .
C30 C 0.90450(14) 0.16719(19) 0.32463(14) 0.0344(9) Uani 1 1 d . . . . .
H30A H 0.8740 0.1808 0.2950 0.041 Uiso 1 1 calc R U . . .
H30B H 0.8900 0.1403 0.3513 0.041 Uiso 1 1 calc R U . . .
C31 C 0.94347(14) 0.12212(19) 0.30393(13) 0.0301(8) Uani 1 1 d . . . . .
H31A H 0.9246 0.0807 0.2845 0.036 Uiso 1 1 calc R U . . .
H31B H 0.9597 0.1499 0.2789 0.036 Uiso 1 1 calc R U . . .
C32 C 0.90704(13) -0.08294(16) 0.41004(12) 0.0233(7) Uani 1 1 d . . . . .
H32A H 0.9356 -0.0755 0.3901 0.028 Uiso 1 1 calc R U . . .
H32B H 0.8719 -0.0717 0.3860 0.028 Uiso 1 1 calc R U . . .
C33 C 0.91627(13) 0.03500(16) 0.44003(12) 0.0223(7) Uani 1 1 d . . . . .
H33A H 0.8798 0.0496 0.4205 0.027 Uiso 1 1 calc R U . . .
H33B H 0.9415 0.0421 0.4164 0.027 Uiso 1 1 calc R U . . .
C34 C 0.93376(13) 0.07834(15) 0.48995(12) 0.0216(7) Uani 1 1 d . . . . .
H34A H 0.9059 0.0769 0.5112 0.026 Uiso 1 1 calc R U . . .
H34B H 0.9678 0.0595 0.5120 0.026 Uiso 1 1 calc R U . . .
C35 C 0.94902(13) 0.19961(17) 0.51697(12) 0.0229(7) Uani 1 1 d . . . . .
H35A H 0.9170 0.1988 0.5327 0.028 Uiso 1 1 calc R U . . .
H35B H 0.9519 0.2479 0.5027 0.028 Uiso 1 1 calc R U . . .
C36 C 0.99867(12) 0.18466(17) 0.56026(12) 0.0226(7) Uani 1 1 d . . . . .
H36A H 1.0044 0.2233 0.5871 0.027 Uiso 1 1 calc R U . . .
H36B H 0.9943 0.1394 0.5784 0.027 Uiso 1 1 calc R U . . .
C37 C 1.09247(12) 0.15926(16) 0.57191(12) 0.0218(7) Uani 1 1 d . . . . .
H37A H 1.0986 0.1905 0.6037 0.026 Uiso 1 1 calc R U . . .
H37B H 1.1228 0.1666 0.5543 0.026 Uiso 1 1 calc R U . . .
O11 O 1.0000 0.27611(19) 0.2500 0.0433(10) Uani 1 2 d S T P . .
C44 C 1.0294(4) 0.3105(5) 0.2932(4) 0.054(2) Uiso 0.5 1 d . . P A 1
H44A H 1.0080 0.3144 0.3207 0.065 Uiso 0.5 1 calc R U P A 1
H44B H 1.0376 0.3591 0.2828 0.065 Uiso 0.5 1 calc R U P A 1
C45 C 1.0542(4) 0.3093(5) 0.2701(4) 0.054(2) Uiso 0.5 1 d . . P A 2
H45A H 1.0753 0.3067 0.2423 0.065 Uiso 0.5 1 calc R U P A 2
H45B H 1.0500 0.3599 0.2788 0.065 Uiso 0.5 1 calc R U P A 2
C46 C 1.0815(2) 0.2721(3) 0.3165(3) 0.0736(17) Uiso 1 1 d . . . . .
H46A H 1.1016 0.2983 0.3475 0.110 Uiso 0.5 1 calc R U P A 1
H46B H 1.0735 0.2242 0.3274 0.110 Uiso 0.5 1 calc R U P A 1
H46C H 1.1031 0.2689 0.2895 0.110 Uiso 0.5 1 calc R U P A 1
H46D H 1.121(4) 0.286(6) 0.338(4) 0.110 Uiso 0.5 1 d . U P B 2
H45C H 1.057(5) 0.300(6) 0.327(5) 0.110 Uiso 0.5 1 d . U P C 2
H46E H 1.093(4) 0.227(6) 0.312(4) 0.110 Uiso 0.5 1 d . U P D 2
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'
Si Si 0.0817 0.0704 '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 N1 98.71(9) . .
O1 Dy1 N2 99.24(9) . .
N1 Dy1 N2 117.99(9) . .
O1 Dy1 N3 99.29(9) . .
N1 Dy1 N3 115.08(9) . .
N2 Dy1 N3 119.60(9) . .
O1 Dy1 Si3 75.79(6) . .
N1 Dy1 Si3 132.70(7) . .
N2 Dy1 Si3 109.22(7) . .
N3 Dy1 Si3 27.62(7) . .
O1 Dy1 Si6 75.59(6) . .
N1 Dy1 Si6 107.78(7) . .
N2 Dy1 Si6 27.50(7) . .
N3 Dy1 Si6 137.09(7) . .
Si3 Dy1 Si6 115.69(2) . .
O1 Dy1 Si1 75.57(6) . .
N1 Dy1 Si1 26.88(7) . .
N2 Dy1 Si1 134.93(6) . .
N3 Dy1 Si1 105.33(6) . .
Si3 Dy1 Si1 112.48(2) . .
Si6 Dy1 Si1 114.04(2) . .
O10 K1 O7 125.78(6) . .
O10 K1 O6 130.74(7) . .
O7 K1 O6 59.49(6) . .
O10 K1 O3 75.69(6) . .
O7 K1 O3 116.88(7) . .
O6 K1 O3 151.83(7) . .
O10 K1 O5 93.71(6) . .
O7 K1 O5 118.17(7) . .
O6 K1 O5 58.71(7) . .
O3 K1 O5 117.97(7) . .
O10 K1 O2 104.19(6) . .
O7 K1 O2 58.86(6) . .
O6 K1 O2 113.63(7) . .
O3 K1 O2 58.31(6) . .
O5 K1 O2 159.22(7) . .
O10 K1 O9 59.00(6) . .
O7 K1 O9 82.81(6) . .
O6 K1 O9 75.66(7) . .
O3 K1 O9 132.52(6) . .
O5 K1 O9 80.71(6) . .
O2 K1 O9 117.50(6) . .
O10 K1 O4 80.71(6) . .
O7 K1 O4 152.86(7) . .
O6 K1 O4 109.93(7) . .
O3 K1 O4 59.24(7) . .
O5 K1 O4 58.74(7) . .
O2 K1 O4 113.32(7) . .
O9 K1 O4 120.53(6) . .
O10 K1 C35 43.94(7) . .
O7 K1 C35 107.63(7) . .
O6 K1 C35 86.81(7) . .
O3 K1 C35 118.83(7) . .
O5 K1 C35 67.18(7) . .
O2 K1 C35 133.48(7) . .
O9 K1 C35 24.93(6) . .
O4 K1 C35 95.88(7) . .
N1 Si1 C3 111.49(15) . .
N1 Si1 C4 112.36(14) . .
C3 Si1 C4 107.64(18) . .
N1 Si1 C2 114.43(17) . .
C3 Si1 C2 104.11(18) . .
C4 Si1 C2 106.23(16) . .
N1 Si1 Dy1 37.01(9) . .
C3 Si1 Dy1 81.16(11) . .
C4 Si1 Dy1 104.08(11) . .
C2 Si1 Dy1 145.79(13) . .
N1 Si2 C7 109.62(15) . .
N1 Si2 C5 115.18(17) . .
C7 Si2 C5 106.15(18) . .
N1 Si2 C6 113.58(17) . .
C7 Si2 C6 107.13(19) . .
C5 Si2 C6 104.61(17) . .
N3 Si3 C8 113.06(14) . .
N3 Si3 C9 111.05(15) . .
C8 Si3 C9 107.27(17) . .
N3 Si3 C10 113.58(16) . .
C8 Si3 C10 105.90(16) . .
C9 Si3 C10 105.46(17) . .
N3 Si3 Dy1 38.24(9) . .
C8 Si3 Dy1 102.01(11) . .
C9 Si3 Dy1 81.02(12) . .
C10 Si3 Dy1 147.68(13) . .
N3 Si4 C13 110.55(14) . .
N3 Si4 C11 114.48(15) . .
C13 Si4 C11 106.18(17) . .
N3 Si4 C12 114.85(14) . .
C13 Si4 C12 104.39(16) . .
C11 Si4 C12 105.55(15) . .
N2 Si5 C14 109.89(14) . .
N2 Si5 C15 115.21(15) . .
C14 Si5 C15 105.42(16) . .
N2 Si5 C16 113.04(15) . .
C14 Si5 C16 107.20(17) . .
C15 Si5 C16 105.50(17) . .
N2 Si6 C18 113.07(15) . .
N2 Si6 C19 111.21(14) . .
C18 Si6 C19 107.41(17) . .
N2 Si6 C17 114.03(16) . .
C18 Si6 C17 106.42(18) . .
C19 Si6 C17 104.08(17) . .
N2 Si6 Dy1 37.94(9) . .
C18 Si6 Dy1 103.47(12) . .
C19 Si6 Dy1 80.66(11) . .
C17 Si6 Dy1 146.52(13) . .
Si2 N1 Si1 123.39(16) . .
Si2 N1 Dy1 120.16(14) . .
Si1 N1 Dy1 116.11(14) . .
Si4 N3 Si3 123.31(16) . .
Si4 N3 Dy1 122.29(14) . .
Si3 N3 Dy1 114.14(13) . .
Si5 N2 Si6 122.52(15) . .
Si5 N2 Dy1 122.07(13) . .
Si6 N2 Dy1 114.56(13) . .
C1 O1 Dy1 179.7(3) . .
C21 O2 C22 112.4(2) . .
C21 O2 K1 107.63(17) . .
C22 O2 K1 110.80(17) . .
C24 O3 C23 112.3(3) . .
C24 O3 K1 117.7(2) . .
C23 O3 K1 119.50(19) . .
C25 O4 C26 110.7(3) . .
C25 O4 K1 111.24(19) . .
C26 O4 K1 107.17(18) . .
C28 O5 C27 111.8(3) . .
C28 O5 K1 118.8(2) . .
C27 O5 K1 118.9(2) . .
C30 O6 C29 111.8(3) . .
C30 O6 K1 113.78(18) . .
C29 O6 K1 111.99(19) . .
C20 O7 C31 112.4(2) . .
C20 O7 K1 119.29(18) . .
C31 O7 K1 117.03(18) . .
C32 O8 C33 111.2(2) . .
C34 O9 C35 113.2(2) . .
C34 O9 K1 126.40(17) . .
C35 O9 K1 97.12(16) . .
C36 O10 C37 113.7(2) . .
C36 O10 K1 119.09(17) . .
C37 O10 K1 126.98(17) . .
C1 C1 O1 179.8(4) 2_655 .
O7 C20 C21 108.3(3) . .
O2 C21 C20 107.8(3) . .
O2 C22 C23 107.9(3) . .
O3 C23 C22 108.7(3) . .
O3 C24 C25 109.1(3) . .
O4 C25 C24 109.5(3) . .
O4 C26 C27 108.6(3) . .
O5 C27 C26 108.8(3) . .
O5 C28 C29 108.3(3) . .
O6 C29 C28 109.0(3) . .
O6 C30 C31 108.7(3) . .
O7 C31 C30 108.7(3) . .
O8 C32 C37 109.4(2) . 5_756
O8 C33 C34 107.8(2) . .
O9 C34 C33 107.0(2) . .
O9 C35 C36 113.2(2) . .
O9 C35 K1 57.94(13) . .
C36 C35 K1 89.00(17) . .
O10 C36 C35 108.0(2) . .
O10 C37 C32 113.9(2) . 5_756
C44 O11 C44 123.1(9) 2_755 .
C45 O11 C45 130.7(8) 2_755 .
O11 C44 C46 111.7(7) . .
C46 C45 O11 108.8(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O1 2.070(2) .
Dy1 N1 2.282(3) .
Dy1 N2 2.290(2) .
Dy1 N3 2.296(3) .
Dy1 Si3 3.3846(10) .
Dy1 Si6 3.3882(9) .
Dy1 Si1 3.4043(9) .
K1 O10 2.776(2) .
K1 O7 2.815(2) .
K1 O6 2.834(2) .
K1 O3 2.840(2) .
K1 O5 2.845(2) .
K1 O2 2.883(2) .
K1 O9 2.894(2) .
K1 O4 2.896(2) .
K1 C35 3.388(3) .
Si1 N1 1.714(3) .
Si1 C3 1.871(4) .
Si1 C4 1.881(3) .
Si1 C2 1.884(4) .
Si2 N1 1.707(3) .
Si2 C7 1.878(4) .
Si2 C5 1.885(4) .
Si2 C6 1.886(4) .
Si3 N3 1.719(3) .
Si3 C8 1.873(3) .
Si3 C9 1.883(4) .
Si3 C10 1.885(3) .
Si4 N3 1.707(3) .
Si4 C13 1.871(4) .
Si4 C11 1.882(3) .
Si4 C12 1.884(3) .
Si5 N2 1.704(3) .
Si5 C14 1.877(3) .
Si5 C15 1.884(4) .
Si5 C16 1.886(4) .
Si6 N2 1.720(3) .
Si6 C18 1.871(4) .
Si6 C19 1.878(3) .
Si6 C17 1.884(4) .
O1 C1 1.311(4) .
O2 C21 1.418(4) .
O2 C22 1.425(4) .
O3 C24 1.422(4) .
O3 C23 1.423(4) .
O4 C25 1.417(4) .
O4 C26 1.430(4) .
O5 C28 1.411(4) .
O5 C27 1.422(4) .
O6 C30 1.423(4) .
O6 C29 1.423(4) .
O7 C20 1.419(4) .
O7 C31 1.425(4) .
O8 C32 1.420(3) .
O8 C33 1.423(3) .
O9 C34 1.428(3) .
O9 C35 1.439(3) .
O10 C36 1.425(3) .
O10 C37 1.429(4) .
C1 C1 1.183(6) 2_655
C20 C21 1.506(4) .
C22 C23 1.499(5) .
C24 C25 1.499(5) .
C26 C27 1.491(5) .
C28 C29 1.495(5) .
C30 C31 1.494(5) .
C32 C37 1.510(4) 5_756
C33 C34 1.502(4) .
C35 C36 1.511(4) .
C37 C32 1.510(4) 5_756
O11 C44 1.357(10) 2_755
O11 C44 1.357(10) .
O11 C45 1.496(9) 2_755
O11 C45 1.496(9) .
C44 C46 1.509(11) .
C45 C46 1.422(10) .
