#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:22:57 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/71/1557101.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_1557101
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 Ho2 K2 N6 O21 Si12'
_chemical_formula_weight         2293.49
_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   geom
_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                 103.1674(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.514(3)
_cell_length_b                   18.800(2)
_cell_length_c                   25.712(3)
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.31
_cell_volume                     12009(2)
_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      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.933
_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  0.0318
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            61845
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.864
_diffrn_reflns_theta_min         1.358
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.553
_exptl_absorpt_correction_T_max  0.4316
_exptl_absorpt_correction_T_min  0.3733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             4832
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         14710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0263P)²+9.3598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0589
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12462
_reflns_number_total             14710
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc05794c3.cif
_cod_data_source_block           ajr26
_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               1557101
_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   0.615
_shelx_estimated_absorpt_t_max   0.821
_exptl_absorpt_special_details
; 
62694 Corrected reflections written to file ajr26s.hkl 
 Estimated minimum and maximum transmission:  0.3733  0.4316 
 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
Ho1 Ho 0.65868(2) 0.16536(2) 0.29774(2) 0.01894(3) Uani 1 1 d . . . . .
Si1 Si 0.62446(3) 0.33950(3) 0.29330(2) 0.02889(13) Uani 1 1 d . . . . .
Si2 Si 0.71904(3) 0.30121(3) 0.38179(3) 0.03243(14) Uani 1 1 d . . . . .
Si3 Si 0.63498(3) 0.08958(3) 0.17573(2) 0.02871(13) Uani 1 1 d . . . . .
Si4 Si 0.73463(2) 0.18047(3) 0.20070(2) 0.02598(12) Uani 1 1 d . . . . .
Si5 Si 0.71964(3) 0.01633(3) 0.36843(2) 0.02990(13) Uani 1 1 d . . . . .
Si6 Si 0.61809(3) 0.07191(3) 0.39326(3) 0.03184(14) Uani 1 1 d . . . . .
O1 O 0.57600(6) 0.16465(7) 0.27306(6) 0.0274(3) Uani 1 1 d . . . . .
N1 N 0.67090(7) 0.27968(8) 0.32656(7) 0.0246(4) Uani 1 1 d . . . . .
N2 N 0.66986(7) 0.07859(8) 0.36115(7) 0.0256(4) Uani 1 1 d . . . . .
N3 N 0.68073(7) 0.14177(8) 0.21839(7) 0.0247(4) Uani 1 1 d . . . . .
C1 C 0.52377(8) 0.16504(9) 0.25743(8) 0.0242(4) Uani 1 1 d . . . . .
C2 C 0.64977(11) 0.43398(12) 0.29527(12) 0.0522(7) Uani 1 1 d . . . . .
H2A H 0.6606 0.4500 0.3325 0.078 Uiso 1 1 calc R U . . .
H2B H 0.6211 0.4649 0.2756 0.078 Uiso 1 1 calc R U . . .
H2C H 0.6808 0.4362 0.2788 0.078 Uiso 1 1 calc R U . . .
C3 C 0.60349(11) 0.31850(12) 0.22029(9) 0.0404(6) Uani 1 1 d . . . . .
H3A H 0.6352 0.3182 0.2049 0.061 Uiso 1 1 calc R U . . .
H3B H 0.5781 0.3547 0.2023 0.061 Uiso 1 1 calc R U . . .
H3C H 0.5862 0.2717 0.2155 0.061 Uiso 1 1 calc R U . . .
C4 C 0.56196(9) 0.34175(11) 0.31996(10) 0.0341(5) Uani 1 1 d . . . . .
H4A H 0.5441 0.2953 0.3145 0.051 Uiso 1 1 calc R U . . .
H4B H 0.5375 0.3784 0.3011 0.051 Uiso 1 1 calc R U . . .
H4C H 0.5715 0.3527 0.3582 0.051 Uiso 1 1 calc R U . . .
C5 C 0.76951(10) 0.36910(13) 0.37051(11) 0.0459(6) Uani 1 1 d . . . . .
H5A H 0.7825 0.3561 0.3388 0.069 Uiso 1 1 calc R U . . .
H5B H 0.7999 0.3705 0.4017 0.069 Uiso 1 1 calc R U . . .
H5C H 0.7524 0.4160 0.3652 0.069 Uiso 1 1 calc R U . . .
C6 C 0.69111(12) 0.33907(15) 0.43750(11) 0.0548(8) Uani 1 1 d . . . . .
H6A H 0.6696 0.3814 0.4247 0.082 Uiso 1 1 calc R U . . .
H6B H 0.7208 0.3521 0.4674 0.082 Uiso 1 1 calc R U . . .
H6C H 0.6683 0.3034 0.4494 0.082 Uiso 1 1 calc R U . . .
C7 C 0.75875(10) 0.22053(13) 0.40882(10) 0.0446(6) Uani 1 1 d . . . . .
H7A H 0.7347 0.1849 0.4187 0.067 Uiso 1 1 calc R U . . .
H7B H 0.7865 0.2336 0.4404 0.067 Uiso 1 1 calc R U . . .
H7C H 0.7758 0.2008 0.3815 0.067 Uiso 1 1 calc R U . . .
C8 C 0.57472(9) 0.14044(11) 0.13911(9) 0.0329(5) Uani 1 1 d . . . . .
H8A H 0.5552 0.1595 0.1647 0.049 Uiso 1 1 calc R U . . .
H8B H 0.5510 0.1087 0.1140 0.049 Uiso 1 1 calc R U . . .
H8C H 0.5864 0.1797 0.1194 0.049 Uiso 1 1 calc R U . . .
C9 C 0.61003(11) 0.01559(12) 0.21291(10) 0.0431(6) Uani 1 1 d . . . . .
H9A H 0.6397 -0.0173 0.2270 0.065 Uiso 1 1 calc R U . . .
H9B H 0.5810 -0.0100 0.1886 0.065 Uiso 1 1 calc R U . . .
H9C H 0.5964 0.0355 0.2425 0.065 Uiso 1 1 calc R U . . .
C10 C 0.66317(11) 0.04476(12) 0.12279(10) 0.0446(6) Uani 1 1 d . . . . .
H10A H 0.6777 0.0807 0.1023 0.067 Uiso 1 1 calc R U . . .
H10B H 0.6346 0.0181 0.0988 0.067 Uiso 1 1 calc R U . . .
H10C H 0.6920 0.0121 0.1396 0.067 Uiso 1 1 calc R U . . .
C11 C 0.78967(10) 0.11675(13) 0.19409(10) 0.0408(6) Uani 1 1 d . . . . .
H11A H 0.8018 0.0905 0.2276 0.061 Uiso 1 1 calc R U . . .
H11B H 0.8200 0.1434 0.1862 0.061 Uiso 1 1 calc R U . . .
H11C H 0.7759 0.0832 0.1650 0.061 Uiso 1 1 calc R U . . .
C12 C 0.71787(9) 0.23164(12) 0.13606(8) 0.0322(5) Uani 1 1 d . . . . .
H12A H 0.7019 0.1994 0.1068 0.048 Uiso 1 1 calc R U . . .
H12B H 0.7508 0.2526 0.1292 0.048 Uiso 1 1 calc R U . . .
H12C H 0.6922 0.2695 0.1386 0.048 Uiso 1 1 calc R U . . .
C13 C 0.76679(9) 0.24757(12) 0.25180(9) 0.0337(5) Uani 1 1 d . . . . .
H13A H 0.7404 0.2843 0.2549 0.051 Uiso 1 1 calc R U . . .
H13B H 0.7974 0.2695 0.2409 0.051 Uiso 1 1 calc R U . . .
H13C H 0.7793 0.2240 0.2864 0.051 Uiso 1 1 calc R U . . .
C14 C 0.76380(9) 0.03518(13) 0.32103(9) 0.0378(5) Uani 1 1 d . . . . .
H14A H 0.7420 0.0354 0.2843 0.057 Uiso 1 1 calc R U . . .
H14B H 0.7915 -0.0017 0.3246 0.057 Uiso 1 1 calc R U . . .
H14C H 0.7810 0.0817 0.3293 0.057 Uiso 1 1 calc R U . . .
C15 C 0.76634(10) 0.01281(14) 0.43667(9) 0.0453(6) Uani 1 1 d . . . . .
H15A H 0.7813 0.0602 0.4464 0.068 Uiso 1 1 calc R U . . .
H15B H 0.7957 -0.0207 0.4362 0.068 Uiso 1 1 calc R U . . .
H15C H 0.7463 -0.0030 0.4629 0.068 Uiso 1 1 calc R U . . .
C16 C 0.69318(11) -0.07660(12) 0.35429(11) 0.0490(7) Uani 1 1 d . . . . .
H16A H 0.6715 -0.0895 0.3798 0.073 Uiso 1 1 calc R U . . .
H16B H 0.7234 -0.1098 0.3578 0.073 Uiso 1 1 calc R U . . .
H16C H 0.6708 -0.0790 0.3179 0.073 Uiso 1 1 calc R U . . .
C17 C 0.63755(12) 0.03025(15) 0.46159(11) 0.0567(8) Uani 1 1 d . . . . .
H17A H 0.6481 -0.0194 0.4582 0.085 Uiso 1 1 calc R U . . .
H17B H 0.6068 0.0319 0.4785 0.085 Uiso 1 1 calc R U . . .
H17C H 0.6678 0.0565 0.4835 0.085 Uiso 1 1 calc R U . . .
C18 C 0.55981(10) 0.01941(12) 0.35473(11) 0.0463(6) Uani 1 1 d . . . . .
H18A H 0.5471 0.0406 0.3193 0.069 Uiso 1 1 calc R U . . .
H18B H 0.5306 0.0199 0.3738 0.069 Uiso 1 1 calc R U . . .
H18C H 0.5712 -0.0298 0.3509 0.069 Uiso 1 1 calc R U . . .
C19 C 0.59135(10) 0.16178(11) 0.40549(10) 0.0391(6) Uani 1 1 d . . . . .
H19A H 0.6207 0.1910 0.4261 0.059 Uiso 1 1 calc R U . . .
H19B H 0.5632 0.1564 0.4256 0.059 Uiso 1 1 calc R U . . .
H19C H 0.5762 0.1849 0.3712 0.059 Uiso 1 1 calc R U . . .
K1 K 1.02707(2) 0.19972(2) 0.42632(2) 0.02268(9) Uani 1 1 d . . . . .
O2 O 1.09542(6) 0.09508(7) 0.39369(6) 0.0295(3) Uani 1 1 d . . . . .
O3 O 1.14065(6) 0.20326(8) 0.46381(6) 0.0313(3) Uani 1 1 d . . . . .
O4 O 1.08215(6) 0.33182(7) 0.46193(6) 0.0347(3) Uani 1 1 d . . . . .
O5 O 0.96933(6) 0.32911(7) 0.42712(6) 0.0331(3) Uani 1 1 d . . . . .
O6 O 0.93147(6) 0.22825(8) 0.34826(6) 0.0356(4) Uani 1 1 d . . . . .
O7 O 0.98479(6) 0.09795(7) 0.34783(5) 0.0291(3) Uani 1 1 d . . . . .
O8 O 0.91628(6) -0.03791(7) 0.45517(5) 0.0267(3) Uani 1 1 d . . . . .
O9 O 0.94118(6) 0.14932(7) 0.47362(6) 0.0263(3) Uani 1 1 d . . . . .
O10 O 1.04304(6) 0.18042(7) 0.53569(5) 0.0248(3) Uani 1 1 d . . . . .
C20 C 1.01991(9) 0.04758(11) 0.33264(9) 0.0341(5) Uani 1 1 d . . . . .
H20A H 1.0347 0.0668 0.3031 0.041 Uiso 1 1 calc R U . . .
H20B H 1.0000 0.0033 0.3202 0.041 Uiso 1 1 calc R U . . .
C21 C 1.06470(9) 0.03234(11) 0.38017(9) 0.0326(5) Uani 1 1 d . . . . .
H21A H 1.0497 0.0169 0.4106 0.039 Uiso 1 1 calc R U . . .
H21B H 1.0878 -0.0063 0.3717 0.039 Uiso 1 1 calc R U . . .
C22 C 1.14250(9) 0.08357(12) 0.43450(9) 0.0346(5) Uani 1 1 d . . . . .
H22A H 1.1652 0.0465 0.4233 0.041 Uiso 1 1 calc R U . . .
H22B H 1.1326 0.0675 0.4677 0.041 Uiso 1 1 calc R U . . .
C23 C 1.17260(9) 0.15249(13) 0.44407(10) 0.0384(5) Uani 1 1 d . . . . .
H23A H 1.2072 0.1454 0.4704 0.046 Uiso 1 1 calc R U . . .
H23B H 1.1805 0.1698 0.4103 0.046 Uiso 1 1 calc R U . . .
C24 C 1.16600(9) 0.27062(12) 0.47286(10) 0.0395(6) Uani 1 1 d . . . . .
H24A H 1.1701 0.2912 0.4386 0.047 Uiso 1 1 calc R U . . .
H24B H 1.2022 0.2655 0.4966 0.047 Uiso 1 1 calc R U . . .
C25 C 1.13208(10) 0.31858(12) 0.49822(10) 0.0391(6) Uani 1 1 d . . . . .
H25A H 1.1256 0.2960 0.5310 0.047 Uiso 1 1 calc R U . . .
H25B H 1.1512 0.3641 0.5084 0.047 Uiso 1 1 calc R U . . .
C26 C 1.04774(10) 0.37279(12) 0.48662(10) 0.0425(6) Uani 1 1 d . . . . .
H26A H 1.0665 0.4165 0.5024 0.051 Uiso 1 1 calc R U . . .
H26B H 1.0377 0.3450 0.5156 0.051 Uiso 1 1 calc R U . . .
C27 C 0.99846(10) 0.39193(11) 0.44522(11) 0.0429(6) Uani 1 1 d . . . . .
H27A H 0.9757 0.4248 0.4606 0.051 Uiso 1 1 calc R U . . .
H27B H 1.0088 0.4162 0.4149 0.051 Uiso 1 1 calc R U . . .
C28 C 0.92487(12) 0.34279(13) 0.38474(11) 0.0516(7) Uani 1 1 d . . . . .
H28A H 0.9371 0.3641 0.3544 0.062 Uiso 1 1 calc R U . . .
H28B H 0.9001 0.3767 0.3964 0.062 Uiso 1 1 calc R U . . .
C29 C 0.89623(10) 0.27394(14) 0.36778(11) 0.0511(7) Uani 1 1 d . . . . .
H29A H 0.8853 0.2515 0.3985 0.061 Uiso 1 1 calc R U . . .
H29B H 0.8634 0.2829 0.3395 0.061 Uiso 1 1 calc R U . . .
C30 C 0.90446(10) 0.16625(12) 0.32458(10) 0.0381(5) Uani 1 1 d . . . . .
H30A H 0.8740 0.1796 0.2949 0.046 Uiso 1 1 calc R U . . .
H30B H 0.8901 0.1393 0.3514 0.046 Uiso 1 1 calc R U . . .
C31 C 0.94392(9) 0.12130(12) 0.30395(9) 0.0369(5) Uani 1 1 d . . . . .
H31A H 0.9253 0.0798 0.2844 0.044 Uiso 1 1 calc R U . . .
H31B H 0.9601 0.1494 0.2790 0.044 Uiso 1 1 calc R U . . .
C32 C 0.90740(9) -0.08349(10) 0.40995(8) 0.0281(4) Uani 1 1 d . . . . .
H32A H 0.9358 -0.0759 0.3900 0.034 Uiso 1 1 calc R U . . .
H32B H 0.8722 -0.0725 0.3859 0.034 Uiso 1 1 calc R U . . .
C33 C 0.91674(9) 0.03491(10) 0.43978(8) 0.0277(4) Uani 1 1 d . . . . .
H33A H 0.8804 0.0496 0.4199 0.033 Uiso 1 1 calc R U . . .
H33B H 0.9423 0.0420 0.4165 0.033 Uiso 1 1 calc R U . . .
C34 C 0.93372(9) 0.07835(10) 0.48991(8) 0.0275(4) Uani 1 1 d . . . . .
H34A H 0.9056 0.0769 0.5109 0.033 Uiso 1 1 calc R U . . .
H34B H 0.9677 0.0595 0.5123 0.033 Uiso 1 1 calc R U . . .
C35 C 0.94875(8) 0.19923(10) 0.51678(8) 0.0276(4) Uani 1 1 d . . . . .
H35A H 0.9168 0.1979 0.5326 0.033 Uiso 1 1 calc R U . . .
H35B H 0.9513 0.2477 0.5025 0.033 Uiso 1 1 calc R U . . .
C36 C 0.99825(8) 0.18495(11) 0.55992(8) 0.0270(4) Uani 1 1 d . . . . .
H36A H 1.0039 0.2239 0.5866 0.032 Uiso 1 1 calc R U . . .
H36B H 0.9941 0.1398 0.5784 0.032 Uiso 1 1 calc R U . . .
C37 C 1.09181(8) 0.15957(10) 0.57184(8) 0.0267(4) Uani 1 1 d . . . . .
H37A H 1.0977 0.1909 0.6036 0.032 Uiso 1 1 calc R U . . .
H37B H 1.1221 0.1670 0.5543 0.032 Uiso 1 1 calc R U . . .
O O 1.0000 0.27697(13) 0.2500 0.0497(6) Uani 1 2 d S T P . .
C44 C 1.0304(3) 0.3118(3) 0.2925(3) 0.0597(15) Uiso 0.5 1 d . . P A 1
H44A H 1.0095 0.3171 0.3204 0.072 Uiso 0.5 1 calc R U P A 1
H44B H 1.0388 0.3600 0.2812 0.072 Uiso 0.5 1 calc R U P A 1
C45 C 1.0536(3) 0.3113(3) 0.2706(3) 0.0568(15) Uiso 0.5 1 d . . P A 2
H45B H 1.0743 0.3115 0.2424 0.068 Uiso 0.5 1 calc R U P A 2
H45A H 1.0486 0.3611 0.2809 0.068 Uiso 0.5 1 calc R U P A 2
C46 C 1.08235(15) 0.2728(2) 0.31577(15) 0.0822(10) Uiso 1 1 d . . . . .
H46A H 1.0742 0.2246 0.3262 0.123 Uiso 0.5 1 calc R U P A 1
H46B H 1.1024 0.2985 0.3472 0.123 Uiso 0.5 1 calc R U P A 1
H46C H 1.1041 0.2700 0.2890 0.123 Uiso 0.5 1 calc R U P A 1
H46D H 1.0654 0.2803 0.3459 0.123 Uiso 0.5 1 calc R U P A 2
H46E H 1.1197 0.2896 0.3254 0.123 Uiso 0.5 1 calc R U P A 2
H46F H 1.0818 0.2220 0.3071 0.123 Uiso 0.5 1 calc R U P A 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'
Ho Ho -0.2175 4.6783 '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'
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'
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 Ho1 N1 99.29(6) . .
O1 Ho1 N2 99.69(6) . .
N1 Ho1 N2 117.30(6) . .
O1 Ho1 N3 99.63(6) . .
N1 Ho1 N3 115.62(6) . .
N2 Ho1 N3 119.00(6) . .
O1 Ho1 Si6 75.99(4) . .
N1 Ho1 Si6 107.32(4) . .
N2 Ho1 Si6 27.62(4) . .
N3 Ho1 Si6 136.92(4) . .
O1 Ho1 Si3 75.92(4) . .
N1 Ho1 Si3 133.26(4) . .
N2 Ho1 Si3 109.26(4) . .
N3 Ho1 Si3 27.62(4) . .
Si6 Ho1 Si3 115.983(17) . .
O1 Ho1 Si1 75.97(4) . .
N1 Ho1 Si1 27.22(5) . .
N2 Ho1 Si1 134.94(4) . .
N3 Ho1 Si1 105.81(4) . .
Si6 Ho1 Si1 114.167(15) . .
Si3 Ho1 Si1 112.782(15) . .
N1 Si1 C3 111.65(9) . .
N1 Si1 C4 112.42(9) . .
C3 Si1 C4 107.38(12) . .
N1 Si1 C2 114.26(11) . .
C3 Si1 C2 104.07(12) . .
C4 Si1 C2 106.47(10) . .
N1 Si1 Ho1 37.31(5) . .
C3 Si1 Ho1 80.94(7) . .
C4 Si1 Ho1 104.12(6) . .
C2 Si1 Ho1 145.68(9) . .
N1 Si2 C7 110.16(10) . .
N1 Si2 C6 113.53(11) . .
C7 Si2 C6 106.97(13) . .
N1 Si2 C5 114.95(11) . .
C7 Si2 C5 106.02(12) . .
C6 Si2 C5 104.61(11) . .
N3 Si3 C8 112.99(9) . .
N3 Si3 C10 113.75(11) . .
C8 Si3 C10 105.72(11) . .
N3 Si3 C9 110.98(10) . .
C8 Si3 C9 107.42(11) . .
C10 Si3 C9 105.46(11) . .
N3 Si3 Ho1 38.02(6) . .
C8 Si3 Ho1 101.81(7) . .
C10 Si3 Ho1 147.87(9) . .
C9 Si3 Ho1 81.33(8) . .
N3 Si4 C13 110.58(9) . .
N3 Si4 C11 114.57(10) . .
C13 Si4 C11 106.00(11) . .
N3 Si4 C12 114.72(9) . .
C13 Si4 C12 104.50(10) . .
C11 Si4 C12 105.63(10) . .
N2 Si5 C14 110.00(9) . .
N2 Si5 C16 113.02(11) . .
C14 Si5 C16 107.05(12) . .
N2 Si5 C15 115.05(10) . .
C14 Si5 C15 105.43(11) . .
C16 Si5 C15 105.71(12) . .
N2 Si6 C18 112.98(10) . .
N2 Si6 C19 111.37(9) . .
C18 Si6 C19 106.78(12) . .
N2 Si6 C17 114.28(11) . .
C18 Si6 C17 106.47(13) . .
C19 Si6 C17 104.30(12) . .
N2 Si6 Ho1 38.02(5) . .
C18 Si6 Ho1 103.21(8) . .
C19 Si6 Ho1 80.58(7) . .
C17 Si6 Ho1 146.84(10) . .
C1 O1 Ho1 179.31(13) . .
Si2 N1 Si1 123.08(9) . .
Si2 N1 Ho1 121.11(9) . .
Si1 N1 Ho1 115.48(9) . .
Si5 N2 Si6 122.21(10) . .
Si5 N2 Ho1 122.60(9) . .
Si6 N2 Ho1 114.36(8) . .
Si4 N3 Si3 123.06(10) . .
Si4 N3 Ho1 122.25(9) . .
Si3 N3 Ho1 114.36(9) . .
C1 C1 O1 179.2(3) 2_655 .
O10 K1 O7 125.65(4) . .
O10 K1 O6 130.31(5) . .
O7 K1 O6 59.53(4) . .
O10 K1 O3 75.87(4) . .
O7 K1 O3 117.05(4) . .
O6 K1 O3 152.03(5) . .
O10 K1 O5 93.51(4) . .
O7 K1 O5 118.17(4) . .
O6 K1 O5 58.67(4) . .
O3 K1 O5 117.88(5) . .
O10 K1 O2 104.33(4) . .
O7 K1 O2 58.97(4) . .
O6 K1 O2 113.81(4) . .
O3 K1 O2 58.37(4) . .
O5 K1 O2 159.28(5) . .
O10 K1 O9 58.79(4) . .
O7 K1 O9 82.85(4) . .
O6 K1 O9 75.40(5) . .
O3 K1 O9 132.57(4) . .
O5 K1 O9 80.45(4) . .
O2 K1 O9 117.73(4) . .
O10 K1 O4 80.97(4) . .
O7 K1 O4 152.78(5) . .
O6 K1 O4 109.80(5) . .
O3 K1 O4 59.24(4) . .
O5 K1 O4 58.65(5) . .
O2 K1 O4 113.31(5) . .
O9 K1 O4 120.43(4) . .
O10 K1 C35 43.77(5) . .
O7 K1 C35 107.48(5) . .
O6 K1 C35 86.54(5) . .
O3 K1 C35 118.84(5) . .
O5 K1 C35 67.10(5) . .
O2 K1 C35 133.50(5) . .
O9 K1 C35 24.74(4) . .
O4 K1 C35 96.01(5) . .
C21 O2 C22 112.49(16) . .
C21 O2 K1 107.63(12) . .
C22 O2 K1 110.82(12) . .
C24 O3 C23 112.41(17) . .
C24 O3 K1 117.98(13) . .
C23 O3 K1 119.15(12) . .
C25 O4 C26 110.77(18) . .
C25 O4 K1 110.83(12) . .
C26 O4 K1 107.53(12) . .
C28 O5 C27 111.86(18) . .
C28 O5 K1 118.57(13) . .
C27 O5 K1 118.76(13) . .
C29 O6 C30 111.41(19) . .
C29 O6 K1 112.17(13) . .
C30 O6 K1 113.83(12) . .
C20 O7 C31 112.54(16) . .
C20 O7 K1 119.26(12) . .
C31 O7 K1 116.88(12) . .
C32 O8 C33 111.21(15) . .
C34 O9 C35 112.92(15) . .
C34 O9 K1 126.46(12) . .
C35 O9 K1 97.44(11) . .
C36 O10 C37 113.51(15) . .
C36 O10 K1 119.29(11) . .
C37 O10 K1 126.96(12) . .
O7 C20 C21 108.39(17) . .
O2 C21 C20 108.54(17) . .
O2 C22 C23 107.78(18) . .
O3 C23 C22 108.97(18) . .
O3 C24 C25 108.79(18) . .
O4 C25 C24 109.90(19) . .
O4 C26 C27 108.5(2) . .
O5 C27 C26 109.07(18) . .
O5 C28 C29 108.70(19) . .
O6 C29 C28 108.6(2) . .
O6 C30 C31 108.36(19) . .
O7 C31 C30 108.87(18) . .
O8 C32 C37 109.31(16) . 5_756
O8 C33 C34 107.61(16) . .
O9 C34 C33 106.77(16) . .
O9 C35 C36 113.39(16) . .
O9 C35 K1 57.82(9) . .
C36 C35 K1 88.81(12) . .
O10 C36 C35 108.13(16) . .
O10 C37 C32 114.31(16) . 5_756
C44 O C44 122.3(6) 2_755 .
C45 O C45 128.9(5) 2_755 .
O C44 C46 111.9(5) . .
C46 C45 O 109.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O1 2.0598(14) .
Ho1 N1 2.2716(15) .
Ho1 N2 2.2780(16) .
Ho1 N3 2.2802(16) .
Ho1 Si6 3.3691(6) .
Ho1 Si3 3.3723(7) .
Ho1 Si1 3.3834(6) .
Si1 N1 1.7140(18) .
Si1 C3 1.873(2) .
Si1 C4 1.874(2) .
Si1 C2 1.887(2) .
Si2 N1 1.7015(18) .
Si2 C7 1.868(3) .
Si2 C6 1.879(3) .
Si2 C5 1.882(2) .
Si3 N3 1.7161(18) .
Si3 C8 1.872(2) .
Si3 C10 1.878(2) .
Si3 C9 1.879(2) .
Si4 N3 1.7063(18) .
Si4 C13 1.871(2) .
Si4 C11 1.883(2) .
Si4 C12 1.883(2) .
Si5 N2 1.7059(17) .
Si5 C14 1.873(2) .
Si5 C16 1.878(2) .
Si5 C15 1.884(2) .
Si6 N2 1.7145(18) .
Si6 C18 1.870(3) .
Si6 C19 1.875(2) .
Si6 C17 1.884(3) .
O1 C1 1.301(2) .
C1 C1 1.186(4) 2_655
K1 O10 2.7717(14) .
K1 O7 2.8118(15) .
K1 O6 2.8347(15) .
K1 O3 2.8387(15) .
K1 O5 2.8464(15) .
K1 O2 2.8779(15) .
K1 O9 2.8972(15) .
K1 O4 2.8974(15) .
K1 C35 3.394(2) .
O2 C21 1.415(2) .
O2 C22 1.420(3) .
O3 C24 1.417(3) .
O3 C23 1.422(3) .
O4 C25 1.419(3) .
O4 C26 1.422(3) .
O5 C28 1.406(3) .
O5 C27 1.416(3) .
O6 C29 1.416(3) .
O6 C30 1.419(3) .
O7 C20 1.418(2) .
O7 C31 1.420(2) .
O8 C32 1.420(2) .
O8 C33 1.426(2) .
O9 C34 1.424(2) .
O9 C35 1.432(2) .
O10 C36 1.423(2) .
O10 C37 1.428(2) .
C20 C21 1.498(3) .
C22 C23 1.498(3) .
C24 C25 1.498(3) .
C26 C27 1.495(4) .
C28 C29 1.501(4) .
C30 C31 1.501(3) .
C32 C37 1.504(3) 5_756
C33 C34 1.504(3) .
C35 C36 1.503(3) .
C37 C32 1.504(3) 5_756
O C44 1.355(6) 2_755
O C44 1.355(6) .
O C45 1.496(6) 2_755
O C45 1.496(6) .
C44 C46 1.514(7) .
C45 C46 1.421(7) .
