#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:27:22 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/07/1560754.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_1560754
loop_
_publ_author_name
'Thomas-Hargreaves, Lewis R.'
'Giansiracusa, Marcus J.'
'Gregson, Matthew'
'Zanda, Emanuele'
'O'Donnell, Felix'
'Wooles, Ashley J.'
'Chilton, Nicholas F.'
'Liddle, Stephen T.'
_publ_section_title
;
 Correlating axial and equatorial ligand field effects to the
 single-molecule magnet performances of a family of dysprosium
 bis-methanediide complexes
;
_journal_issue                   11
_journal_name_full               'Chemical Science'
_journal_page_first              3911
_journal_page_last               3920
_journal_paper_doi               10.1039/D1SC00238D
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C62 H76 Dy N4 P4 Si4, C31 H40 K O7'
_chemical_formula_sum            'C93 H116 Dy K N4 O7 P4 Si4'
_chemical_formula_weight         1839.73
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-06-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-18 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.5329(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.23949(14)
_cell_length_b                   23.5137(3)
_cell_length_c                   30.0645(4)
_cell_measurement_reflns_used    20482
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.8670
_cell_measurement_theta_min      3.9580
_cell_volume                     9278.6(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2207
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -27.00   24.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.0601   38.0000   60.0000 51

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   26.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.0601   38.0000  150.0000 76

#__ type_ start__ end____ width___ exp.time_
  3 omega  -66.00  -21.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.0601   57.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
  4 omega  -35.00   24.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.0601   38.0000 -150.0000 59

#__ type_ start__ end____ width___ exp.time_
  5 omega   88.00  177.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263    0.0000 -150.0000 89

#__ type_ start__ end____ width___ exp.time_
  6 omega   81.00  172.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263   45.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
  7 omega   57.00   88.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263  -45.0000  120.0000 31

#__ type_ start__ end____ width___ exp.time_
  8 omega   57.00   83.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263  -45.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   41.00   87.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263  -45.0000  -60.0000 46

#__ type_ start__ end____ width___ exp.time_
 10 omega   50.00   76.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263    0.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   36.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263  -45.0000 -120.0000 54

#__ type_ start__ end____ width___ exp.time_
 12 omega   27.00   83.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      103.6263  -94.0000 -120.0000 56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_UB_11      -0.0511333000
_diffrn_orient_matrix_UB_12      0.0427151000
_diffrn_orient_matrix_UB_13      -0.0347219000
_diffrn_orient_matrix_UB_21      0.1015770000
_diffrn_orient_matrix_UB_22      0.0075261000
_diffrn_orient_matrix_UB_23      -0.0191501000
_diffrn_orient_matrix_UB_31      -0.0288744000
_diffrn_orient_matrix_UB_32      -0.0491421000
_diffrn_orient_matrix_UB_33      -0.0331388000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            39163
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.984
_diffrn_reflns_theta_min         3.971
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.284
_exptl_absorpt_correction_T_max  0.619
_exptl_absorpt_correction_T_min  0.343
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       block
_exptl_crystal_F_000             3836
_exptl_crystal_size_max          0.2776
_exptl_crystal_size_mid          0.1959
_exptl_crystal_size_min          0.1158
_refine_diff_density_max         1.094
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         18298
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0884P)²+0.8015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16808
_reflns_number_total             18298
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00238d2.cif
_cod_data_source_block           5Dy
_cod_depositor_comments
'Adding full bibliography for 1560749--1560758.cif.'
_cod_database_code               1560754
_nottingham_internal_coll_name   DYMGLG
_nottingham_internal_coll_number 15052
_nottingham_internal_coll_client MG/STL
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '5.0000, 20.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pcxmjg
_nottingham_internal_coll_date   09/08/2015
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVA, PL13110002'
_nottingham_internal_process_date 10/08/2015
_nottingham_internal_process_user pczmjg1
_nottingham_internal_solution_date 10/08/2015
_nottingham_internal_solution_user pczmjg1
_nottingham_internal_refinement_date 10/08/2015
_nottingham_internal_refinement_user pczmjg1
_nottingham_internal_self_archive_date 10/08/2015
_nottingham_internal_self_validation_date 10/08/2015
_nottingham_internal_self_validation_user pczmjg1
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C90 H116 Dy K N4 O8 P4 Si4'
_chemical_oxdiff_usercomment
'DYMGLG #15052 GVA675 FOR MG/STL IN FOMBLIN FILM ON MICROMOUNT'
_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.
;
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C90-C89 \\sim C93-C92
 with sigma of 0.01
 C89-C88 \\sim C93-C88
 with sigma of 0.01
 C91-C90 \\sim C92-C91
 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C79(H79A,
 H79B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B),
 C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C49(H49), C50(H50),
  C51(H51), C52(H52), C53(H53), C55(H55), C56(H56), C57(H57), C58(H58),
 C59(H59), C64(H64), C65(H65), C66(H66), C67(H67), C74(H74), C75(H75), C76(H76),
  C77(H77), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C),
 C62(H62A,H62B,H62C), C87(H87A,H87B,H87C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.08063(2) 0.50456(2) 0.71551(2) 0.01823(6) Uani 1 1 d . . . . .
P1 P -0.06909(5) 0.40794(3) 0.68760(2) 0.01975(14) Uani 1 1 d . . . . .
P2 P -0.12877(5) 0.51575(3) 0.74712(2) 0.01981(14) Uani 1 1 d . . . . .
P3 P 0.22147(5) 0.58081(3) 0.66943(2) 0.02006(14) Uani 1 1 d . . . . .
P4 P 0.30148(5) 0.50625(3) 0.75885(2) 0.01878(14) Uani 1 1 d . . . . .
Si1 Si 0.11845(6) 0.36118(3) 0.65309(3) 0.02364(16) Uani 1 1 d . . . . .
Si2 Si -0.03722(6) 0.63369(3) 0.76380(3) 0.02330(16) Uani 1 1 d . . . . .
Si3 Si 0.03414(6) 0.57232(4) 0.60008(3) 0.02855(18) Uani 1 1 d . . . . .
Si4 Si 0.19280(6) 0.46177(3) 0.83427(2) 0.02358(16) Uani 1 1 d . . . . .
N1 N 0.04513(18) 0.41203(11) 0.67447(8) 0.0237(5) Uani 1 1 d . . . . .
N2 N -0.03712(17) 0.56157(11) 0.75614(8) 0.0220(5) Uani 1 1 d . . . . .
N3 N 0.10243(18) 0.56931(10) 0.65266(8) 0.0232(5) Uani 1 1 d . . . . .
N4 N 0.20660(17) 0.47887(11) 0.78012(8) 0.0215(5) Uani 1 1 d . . . . .
C1 C -0.0869(2) 0.46336(12) 0.71864(10) 0.0218(5) Uani 1 1 d . . . . .
C2 C -0.1640(2) 0.40422(13) 0.63746(10) 0.0251(6) Uani 1 1 d . . . . .
C3 C -0.2654(2) 0.39392(14) 0.64350(11) 0.0297(6) Uani 1 1 d . . . . .
H3 H -0.280917 0.382808 0.672210 0.036 Uiso 1 1 calc R . . . .
C4 C -0.3431(2) 0.39965(16) 0.60846(12) 0.0352(7) Uani 1 1 d . . . . .
H4 H -0.411828 0.394124 0.613389 0.042 Uiso 1 1 calc R . . . .
C5 C -0.3205(3) 0.41348(17) 0.56606(12) 0.0397(8) Uani 1 1 d . . . . .
H5 H -0.373948 0.417124 0.541843 0.048 Uiso 1 1 calc R . . . .
C6 C -0.2209(3) 0.42198(19) 0.55888(12) 0.0439(9) Uani 1 1 d . . . . .
H6 H -0.205455 0.430685 0.529659 0.053 Uiso 1 1 calc R . . . .
C7 C -0.1426(2) 0.41773(16) 0.59479(11) 0.0332(7) Uani 1 1 d . . . . .
H7 H -0.074097 0.424170 0.589889 0.040 Uiso 1 1 calc R . . . .
C8 C -0.0983(2) 0.34088(12) 0.71467(10) 0.0235(6) Uani 1 1 d . . . . .
C9 C -0.1122(2) 0.28949(14) 0.69212(12) 0.0316(7) Uani 1 1 d . . . . .
H9 H -0.100706 0.287160 0.661638 0.038 Uiso 1 1 calc R . . . .
C10 C -0.1427(3) 0.24121(14) 0.71366(14) 0.0379(8) Uani 1 1 d . . . . .
H10 H -0.151844 0.206232 0.697828 0.046 Uiso 1 1 calc R . . . .
C11 C -0.1599(3) 0.24400(14) 0.75805(14) 0.0389(8) Uani 1 1 d . . . . .
H11 H -0.181266 0.211163 0.772686 0.047 Uiso 1 1 calc R . . . .
C12 C -0.1457(3) 0.29501(15) 0.78091(13) 0.0377(8) Uani 1 1 d . . . . .
H12 H -0.157398 0.297239 0.811363 0.045 Uiso 1 1 calc R . . . .
C13 C -0.1142(2) 0.34314(13) 0.75946(11) 0.0281(6) Uani 1 1 d . . . . .
H13 H -0.103404 0.377836 0.775578 0.034 Uiso 1 1 calc R . . . .
C14 C 0.1581(3) 0.30295(14) 0.69383(13) 0.0359(7) Uani 1 1 d . . . . .
H14A H 0.189110 0.319428 0.722326 0.054 Uiso 1 1 calc GR . . . .
H14B H 0.207657 0.278368 0.681725 0.054 Uiso 1 1 calc GR . . . .
H14C H 0.098255 0.280482 0.698851 0.054 Uiso 1 1 calc GR . . . .
C15 C 0.0567(3) 0.32576(17) 0.59978(12) 0.0386(8) Uani 1 1 d . . . . .
H15A H -0.011960 0.313038 0.603845 0.058 Uiso 1 1 calc GR . . . .
H15B H 0.097684 0.292944 0.592995 0.058 Uiso 1 1 calc GR . . . .
H15C H 0.052496 0.352985 0.574924 0.058 Uiso 1 1 calc GR . . . .
C16 C 0.2373(2) 0.39563(14) 0.63944(11) 0.0300(6) Uani 1 1 d . . . . .
H16A H 0.219742 0.427097 0.618482 0.045 Uiso 1 1 calc GR . . . .
H16B H 0.278453 0.367644 0.625653 0.045 Uiso 1 1 calc GR . . . .
H16C H 0.276364 0.410271 0.667019 0.045 Uiso 1 1 calc GR . . . .
C17 C -0.2486(2) 0.54769(12) 0.72055(10) 0.0235(6) Uani 1 1 d . . . . .
C18 C -0.2790(2) 0.53810(13) 0.67542(10) 0.0261(6) Uani 1 1 d . . . . .
H18 H -0.238699 0.514638 0.658979 0.031 Uiso 1 1 calc R . . . .
C19 C -0.3681(2) 0.56246(15) 0.65377(11) 0.0316(7) Uani 1 1 d . . . . .
H19 H -0.386899 0.556692 0.622508 0.038 Uiso 1 1 calc R . . . .
C20 C -0.4292(2) 0.59499(14) 0.67772(11) 0.0290(6) Uani 1 1 d . . . . .
H20 H -0.489718 0.611814 0.662966 0.035 Uiso 1 1 calc R . . . .
C21 C -0.4016(2) 0.60294(14) 0.72346(11) 0.0287(6) Uani 1 1 d . . . . .
H21 H -0.444120 0.624541 0.740200 0.034 Uiso 1 1 calc R . . . .
C22 C -0.3121(2) 0.57941(13) 0.74473(10) 0.0250(6) Uani 1 1 d . . . . .
H22 H -0.293804 0.584896 0.776051 0.030 Uiso 1 1 calc R . . . .
C23 C -0.1737(2) 0.49227(13) 0.79935(11) 0.0247(6) Uani 1 1 d . . . . .
C24 C -0.2533(2) 0.45320(14) 0.79581(11) 0.0305(6) Uani 1 1 d . . . . .
H24 H -0.280568 0.439411 0.767032 0.037 Uiso 1 1 calc R . . . .
C25 C -0.2936(3) 0.43400(16) 0.83324(13) 0.0374(7) Uani 1 1 d . . . . .
H25 H -0.348211 0.407495 0.830105 0.045 Uiso 1 1 calc R . . . .
C26 C -0.2540(3) 0.45357(17) 0.87512(12) 0.0415(8) Uani 1 1 d . . . . .
H26 H -0.281445 0.440671 0.900976 0.050 Uiso 1 1 calc R . . . .
C27 C -0.1742(4) 0.49200(16) 0.87949(13) 0.0406(9) Uani 1 1 d . . . . .
H27 H -0.146897 0.505259 0.908438 0.049 Uiso 1 1 calc R . . . .
C28 C -0.1332(3) 0.51159(14) 0.84158(11) 0.0306(7) Uani 1 1 d . . . . .
H28 H -0.078181 0.537853 0.844784 0.037 Uiso 1 1 calc R . . . .
C29 C -0.0958(3) 0.67263(14) 0.71220(12) 0.0333(7) Uani 1 1 d . . . . .
H29A H -0.167212 0.661170 0.704867 0.050 Uiso 1 1 calc GR . . . .
H29B H -0.058552 0.663349 0.687053 0.050 Uiso 1 1 calc GR . . . .
H29C H -0.092204 0.713693 0.717779 0.050 Uiso 1 1 calc GR . . . .
C30 C 0.0983(2) 0.65728(13) 0.77664(11) 0.0298(6) Uani 1 1 d . . . . .
H30A H 0.100772 0.698834 0.779026 0.045 Uiso 1 1 calc GR . . . .
H30B H 0.136434 0.644944 0.752542 0.045 Uiso 1 1 calc GR . . . .
H30C H 0.128653 0.640424 0.805097 0.045 Uiso 1 1 calc GR . . . .
C31 C -0.1031(2) 0.65856(14) 0.81216(11) 0.0319(7) Uani 1 1 d . . . . .
H31A H -0.061607 0.648538 0.840507 0.048 Uiso 1 1 calc GR . . . .
H31B H -0.169859 0.640170 0.810653 0.048 Uiso 1 1 calc GR . . . .
H31C H -0.112004 0.699912 0.810488 0.048 Uiso 1 1 calc GR . . . .
C32 C 0.2556(2) 0.54048(12) 0.71307(10) 0.0219(5) Uani 1 1 d . . . . .
C33 C 0.2993(2) 0.57021(13) 0.62375(9) 0.0226(5) Uani 1 1 d . . . . .
C34 C 0.3559(2) 0.52061(13) 0.62276(10) 0.0242(6) Uani 1 1 d . . . . .
H34 H 0.355112 0.493406 0.646073 0.029 Uiso 1 1 calc R . . . .
C35 C 0.4137(3) 0.51010(14) 0.58820(12) 0.0307(7) Uani 1 1 d . . . . .
H35 H 0.451044 0.475667 0.587706 0.037 Uiso 1 1 calc R . . . .
C36 C 0.4165(2) 0.55005(15) 0.55449(11) 0.0308(7) Uani 1 1 d . . . . .
H36 H 0.455746 0.542984 0.530777 0.037 Uiso 1 1 calc R . . . .
C37 C 0.3619(2) 0.60050(15) 0.55538(11) 0.0310(7) Uani 1 1 d . . . . .
H37 H 0.364250 0.628006 0.532386 0.037 Uiso 1 1 calc R . . . .
C38 C 0.3043(2) 0.61061(14) 0.58974(10) 0.0274(6) Uani 1 1 d . . . . .
H38 H 0.267662 0.645289 0.590325 0.033 Uiso 1 1 calc R . . . .
C39 C 0.2427(2) 0.65718(13) 0.67863(10) 0.0242(6) Uani 1 1 d . . . . .
C40 C 0.3380(2) 0.67652(13) 0.69675(10) 0.0277(6) Uani 1 1 d . . . . .
H40 H 0.390819 0.649895 0.705583 0.033 Uiso 1 1 calc R . . . .
C41 C 0.3576(3) 0.73449(15) 0.70220(12) 0.0369(8) Uani 1 1 d . . . . .
H41 H 0.423318 0.747274 0.714659 0.044 Uiso 1 1 calc R . . . .
C42 C 0.2809(3) 0.77331(14) 0.68940(13) 0.0399(8) Uani 1 1 d . . . . .
H42 H 0.294224 0.812914 0.692468 0.048 Uiso 1 1 calc R . . . .
C43 C 0.1850(3) 0.75461(14) 0.67217(12) 0.0378(8) Uani 1 1 d . . . . .
H43 H 0.132188 0.781352 0.663781 0.045 Uiso 1 1 calc R . . . .
C44 C 0.1655(3) 0.69671(14) 0.66703(11) 0.0309(6) Uani 1 1 d . . . . .
H44 H 0.099006 0.684061 0.655541 0.037 Uiso 1 1 calc R . . . .
C45 C 0.0327(3) 0.64211(19) 0.56873(14) 0.0484(10) Uani 1 1 d . . . . .
H45A H 0.002809 0.671734 0.585855 0.073 Uiso 1 1 calc GR . . . .
H45B H -0.007977 0.637989 0.539246 0.073 Uiso 1 1 calc GR . . . .
H45C H 0.102590 0.652771 0.564859 0.073 Uiso 1 1 calc GR . . . .
C46 C 0.0761(3) 0.5163(2) 0.56179(13) 0.0442(9) Uani 1 1 d . . . . .
H46A H 0.144268 0.525562 0.554617 0.066 Uiso 1 1 calc GR . . . .
H46B H 0.028091 0.514905 0.534072 0.066 Uiso 1 1 calc GR . . . .
H46C H 0.077709 0.479199 0.576740 0.066 Uiso 1 1 calc GR . . . .
C47 C -0.1008(2) 0.55944(17) 0.60833(12) 0.0369(8) Uani 1 1 d . . . . .
H47A H -0.103853 0.528674 0.630101 0.055 Uiso 1 1 calc GR . . . .
H47B H -0.140130 0.548683 0.579657 0.055 Uiso 1 1 calc GR . . . .
H47C H -0.129549 0.594193 0.619577 0.055 Uiso 1 1 calc GR . . . .
C48 C 0.3862(2) 0.54965(13) 0.79911(10) 0.0242(6) Uani 1 1 d . . . . .
C49 C 0.4724(2) 0.52785(14) 0.82474(11) 0.0310(7) Uani 1 1 d . . . . .
H49 H 0.487618 0.488483 0.823129 0.037 Uiso 1 1 calc R . . . .
C50 C 0.5371(3) 0.56339(17) 0.85294(12) 0.0392(8) Uani 1 1 d . . . . .
H50 H 0.596078 0.548112 0.870233 0.047 Uiso 1 1 calc R . . . .
C51 C 0.5154(3) 0.62038(16) 0.85564(12) 0.0382(8) Uani 1 1 d . . . . .
H51 H 0.558626 0.644291 0.875240 0.046 Uiso 1 1 calc R . . . .
C52 C 0.4308(3) 0.64289(14) 0.82986(12) 0.0331(7) Uani 1 1 d . . . . .
H52 H 0.416427 0.682373 0.831395 0.040 Uiso 1 1 calc R . . . .
C53 C 0.3665(2) 0.60777(13) 0.80166(11) 0.0279(6) Uani 1 1 d . . . . .
H53 H 0.308603 0.623544 0.783934 0.034 Uiso 1 1 calc R . . . .
C54 C 0.3880(2) 0.44912(12) 0.74704(9) 0.0206(5) Uani 1 1 d . . . . .
C55 C 0.3701(2) 0.39233(13) 0.75645(11) 0.0276(6) Uani 1 1 d . . . . .
H55 H 0.313456 0.382563 0.771273 0.033 Uiso 1 1 calc R . . . .
C56 C 0.4342(3) 0.34967(15) 0.74445(13) 0.0373(7) Uani 1 1 d . . . . .
H56 H 0.420915 0.311053 0.750942 0.045 Uiso 1 1 calc R . . . .
C57 C 0.5178(3) 0.36363(15) 0.72289(12) 0.0365(7) Uani 1 1 d . . . . .
H57 H 0.562033 0.334667 0.714807 0.044 Uiso 1 1 calc R . . . .
C58 C 0.5362(2) 0.42034(16) 0.71328(11) 0.0324(7) Uani 1 1 d . . . . .
H58 H 0.592837 0.430032 0.698416 0.039 Uiso 1 1 calc R . . . .
C59 C 0.4726(2) 0.46245(14) 0.72522(10) 0.0267(6) Uani 1 1 d . . . . .
H59 H 0.486089 0.501007 0.718622 0.032 Uiso 1 1 calc R . . . .
C60 C 0.3052(3) 0.42427(17) 0.86680(11) 0.0364(8) Uani 1 1 d . . . . .
H60A H 0.319575 0.389239 0.851124 0.055 Uiso 1 1 calc GR . . . .
H60B H 0.289303 0.414891 0.896876 0.055 Uiso 1 1 calc GR . . . .
H60C H 0.364939 0.449214 0.869266 0.055 Uiso 1 1 calc GR . . . .
C61 C 0.0797(2) 0.41408(15) 0.83353(11) 0.0314(7) Uani 1 1 d . . . . .
H61A H 0.017329 0.436042 0.824914 0.047 Uiso 1 1 calc GR . . . .
H61B H 0.078491 0.397804 0.863460 0.047 Uiso 1 1 calc GR . . . .
H61C H 0.084082 0.383372 0.811821 0.047 Uiso 1 1 calc GR . . . .
C62 C 0.1704(3) 0.52694(16) 0.86776(12) 0.0397(8) Uani 1 1 d . . . . .
H62A H 0.232557 0.549973 0.872118 0.060 Uiso 1 1 calc GR . . . .
H62B H 0.152051 0.515550 0.897022 0.060 Uiso 1 1 calc GR . . . .
H62C H 0.114749 0.549294 0.851606 0.060 Uiso 1 1 calc GR . . . .
K1 K 0.09035(6) 0.71896(3) 1.00347(2) 0.03847(17) Uani 1 1 d . . . . .
O1 O 0.2919(2) 0.70497(12) 1.04401(8) 0.0457(6) Uani 1 1 d . . . . .
O2 O 0.2534(2) 0.69410(11) 0.95804(8) 0.0400(6) Uani 1 1 d . . . . .
O3 O 0.0607(2) 0.72509(11) 0.91129(8) 0.0372(5) Uani 1 1 d . . . . .
O4 O -0.0962(2) 0.76014(12) 0.96297(9) 0.0436(6) Uani 1 1 d . . . . .
O5 O -0.0612(3) 0.75531(12) 1.04946(9) 0.0485(7) Uani 1 1 d . . . . .
O6 O 0.1383(3) 0.73899(12) 1.09509(9) 0.0481(7) Uani 1 1 d . . . . .
O7 O 0.16060(19) 0.82467(11) 0.99082(10) 0.0435(6) Uani 1 1 d . . . . .
C63 C 0.3507(3) 0.66518(17) 1.02531(14) 0.0439(8) Uani 1 1 d . . . . .
C64 C 0.4254(3) 0.6324(2) 1.04895(16) 0.0548(11) Uani 1 1 d . . . . .
H64 H 0.440456 0.636506 1.080557 0.066 Uiso 1 1 calc R . . . .
C65 C 0.4792(4) 0.5930(2) 1.02612(19) 0.0641(13) Uani 1 1 d . . . . .
H65 H 0.531393 0.570755 1.042378 0.077 Uiso 1 1 calc R . . . .
C66 C 0.4572(4) 0.5863(2) 0.98055(19) 0.0642(12) Uani 1 1 d . . . . .
H66 H 0.492887 0.558867 0.965446 0.077 Uiso 1 1 calc R . . . .
C67 C 0.3826(3) 0.6199(2) 0.95656(16) 0.0510(10) Uani 1 1 d . . . . .
H67 H 0.368137 0.615870 0.924923 0.061 Uiso 1 1 calc R . . . .
C68 C 0.3294(3) 0.65911(17) 0.97850(13) 0.0412(8) Uani 1 1 d . . . . .
C69 C 0.2300(3) 0.68992(17) 0.91019(11) 0.0401(8) Uani 1 1 d . . . . .
H69A H 0.200181 0.652198 0.901774 0.048 Uiso 1 1 calc R . . . .
H69B H 0.292695 0.694562 0.895888 0.048 Uiso 1 1 calc R . . . .
C70 C 0.1552(3) 0.73604(17) 0.89485(11) 0.0396(8) Uani 1 1 d . . . . .
H70A H 0.182444 0.773279 0.906122 0.047 Uiso 1 1 calc R . . . .
H70B H 0.144341 0.737500 0.861652 0.047 Uiso 1 1 calc R . . . .
C71 C -0.0112(3) 0.76915(16) 0.89831(13) 0.0408(8) Uani 1 1 d . . . . .
H71A H -0.021714 0.772689 0.865212 0.049 Uiso 1 1 calc R . . . .
H71B H 0.015340 0.805853 0.911063 0.049 Uiso 1 1 calc R . . . .
C72 C -0.1104(3) 0.75581(18) 0.91480(13) 0.0430(8) Uani 1 1 d . . . . .
H72A H -0.163453 0.782947 0.901845 0.052 Uiso 1 1 calc R . . . .
H72B H -0.132686 0.716895 0.905555 0.052 Uiso 1 1 calc R . . . .
C73 C -0.1812(3) 0.75025(17) 0.98438(15) 0.0488(9) Uani 1 1 d . . . . .
C74 C -0.2793(4) 0.7446(2) 0.9627(2) 0.0693(14) Uani 1 1 d . . . . .
H74 H -0.292748 0.748409 0.930988 0.083 Uiso 1 1 calc R . . . .
C75 C -0.3591(4) 0.7330(3) 0.9879(3) 0.0837(19) Uani 1 1 d . . . . .
H75 H -0.426911 0.729229 0.973380 0.100 Uiso 1 1 calc R . . . .
C76 C -0.3386(5) 0.7272(2) 1.0340(3) 0.0793(19) Uani 1 1 d . . . . .
H76 H -0.392361 0.718135 1.050852 0.095 Uiso 1 1 calc R . . . .
C77 C -0.2407(5) 0.73437(19) 1.0559(2) 0.0664(15) Uani 1 1 d . . . . .
H77 H -0.228125 0.731019 1.087594 0.080 Uiso 1 1 calc R . . . .
C78 C -0.1603(4) 0.74653(17) 1.03155(15) 0.0488(10) Uani 1 1 d . . . . .
C79 C -0.0388(4) 0.7564(2) 1.09748(14) 0.0577(13) Uani 1 1 d . . . . .
H79A H -0.044267 0.717679 1.109830 0.069 Uiso 1 1 calc R . . . .
H79B H -0.087652 0.781455 1.110356 0.069 Uiso 1 1 calc R . . . .
C80 C 0.0673(5) 0.77849(18) 1.10900(13) 0.0607(14) Uani 1 1 d . . . . .
H80A H 0.073959 0.815467 1.093913 0.073 Uiso 1 1 calc R . . . .
H80B H 0.081914 0.784579 1.141796 0.073 Uiso 1 1 calc R . . . .
C81 C 0.2408(4) 0.75831(19) 1.10395(13) 0.0562(12) Uani 1 1 d . . . . .
H81A H 0.257299 0.767779 1.136169 0.067 Uiso 1 1 calc R . . . .
H81B H 0.249395 0.793124 1.086306 0.067 Uiso 1 1 calc R . . . .
C82 C 0.3112(4) 0.7132(2) 1.09170(13) 0.0516(10) Uani 1 1 d . . . . .
H82A H 0.382894 0.724850 1.100521 0.062 Uiso 1 1 calc R . . . .
H82B H 0.299261 0.677282 1.107434 0.062 Uiso 1 1 calc R . . . .
C83 C 0.0995(3) 0.87329(16) 0.99747(13) 0.0395(8) Uani 1 1 d . . . . .
H83A H 0.050557 0.864361 1.018691 0.047 Uiso 1 1 calc R . . . .
H83B H 0.061005 0.885765 0.968670 0.047 Uiso 1 1 calc R . . . .
C84 C 0.1719(3) 0.91848(17) 1.01618(13) 0.0412(8) Uani 1 1 d . . . . .
H84A H 0.189817 0.914424 1.049042 0.049 Uiso 1 1 calc R . . . .
H84B H 0.143638 0.956944 1.009315 0.049 Uiso 1 1 calc R . . . .
C85 C 0.2631(3) 0.90676(18) 0.99155(13) 0.0424(8) Uani 1 1 d . . . . .
H85A H 0.253575 0.923523 0.961083 0.051 Uiso 1 1 calc R . . . .
H85B H 0.326889 0.921653 1.008412 0.051 Uiso 1 1 calc R . . . .
C86 C 0.2636(3) 0.84342(19) 0.98975(15) 0.0476(9) Uani 1 1 d . . . . .
H86A H 0.288549 0.830277 0.961864 0.057 Uiso 1 1 calc R . . . .
H86B H 0.308821 0.827832 1.015720 0.057 Uiso 1 1 calc R . . . .
C87 C -0.2209(7) 0.5997(4) 0.9663(3) 0.124(3) Uani 1 1 d . . . . .
H87A H -0.250674 0.561543 0.966859 0.186 Uiso 1 1 calc GR . . . .
H87B H -0.229364 0.613976 0.935452 0.186 Uiso 1 1 calc GR . . . .
H87C H -0.255419 0.625252 0.985195 0.186 Uiso 1 1 calc GR . . . .
C88 C -0.1073(6) 0.5969(2) 0.9843(2) 0.0810(18) Uani 1 1 d D . . . .
C89 C -0.0791(6) 0.5986(3) 1.0295(2) 0.0817(18) Uani 1 1 d D . . . .
H89 H -0.128681 0.603374 1.049286 0.098 Uiso 1 1 calc R . . . .
C90 C 0.0223(6) 0.5935(3) 1.0459(2) 0.087(2) Uani 1 1 d D . . . .
H90 H 0.042324 0.594620 1.077414 0.104 Uiso 1 1 calc R . . . .
C91 C 0.0936(5) 0.5869(3) 1.01846(17) 0.0725(15) Uani 1 1 d D . . . .
H91 H 0.162629 0.581884 1.031118 0.087 Uiso 1 1 calc R . . . .
C92 C 0.0703(6) 0.5873(2) 0.97356(18) 0.0789(19) Uani 1 1 d D . . . .
H92 H 0.121777 0.583548 0.954521 0.095 Uiso 1 1 calc R . . . .
C93 C -0.0341(6) 0.5934(2) 0.95543(18) 0.090(2) Uani 1 1 d D . . . .
H93 H -0.053283 0.595035 0.923880 0.108 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 0.0181 0.0091 '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'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3 12 9 0.0855 3.0045 12.0035 9.0167 0.0460 0.2229 -0.9754
-1 -11 -12 0.0968 -1.0051 -11.0081 -12.0149 -0.0016 0.0451 0.9681
-7 -9 5 0.0984 -7.0005 -8.9888 4.9868 -0.1991 -0.8742 0.4786
7 4 -12 0.0984 6.9978 3.9836 -11.9936 0.2288 0.9705 -0.0004
5 -9 10 0.0607 4.9972 -9.0095 10.0032 -0.9877 0.2482 -0.0330
-5 9 -9 0.0558 -4.9971 9.0099 -9.0028 0.9530 -0.2674 -0.0001
-1 -12 12 0.0756 -1.0019 -11.9987 11.9946 -0.8778 -0.4218 0.2211
1 9 -16 0.0656 1.0004 8.9956 -15.9986 0.8886 0.4757 0.0592
-5 0 18 0.1679 -4.9961 0.0169 18.0017 -0.3689 -0.8521 -0.4531
-6 6 -9 0.0386 -5.9978 6.0105 -9.0063 0.8761 -0.3915 0.1763
2 -6 17 0.0798 2.0000 -5.9995 17.0049 -0.9490 -0.1676 -0.3264
7 -4 -11 0.1074 6.9953 -4.0197 -10.9994 -0.1475 0.8909 0.3601
4 -6 15 0.0601 3.9992 -6.0042 15.0065 -0.9820 0.0737 -0.3177
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Dy1 N1 128.08(8) . . ?
N3 Dy1 N1 101.00(8) . . ?
N3 Dy1 N2 100.74(8) . . ?
N3 Dy1 C32 64.15(9) . . ?
N4 Dy1 N1 103.79(8) . . ?
N4 Dy1 N2 98.48(8) . . ?
N4 Dy1 N3 128.22(8) . . ?
N4 Dy1 C32 64.38(9) . . ?
C1 Dy1 N1 64.01(9) . . ?
C1 Dy1 N2 64.13(9) . . ?
C1 Dy1 N3 118.23(9) . . ?
C1 Dy1 N4 113.46(9) . . ?
C1 Dy1 C32 176.44(9) . . ?
C32 Dy1 N1 113.34(9) . . ?
C32 Dy1 N2 118.59(9) . . ?
N1 P1 C1 107.51(13) . . ?
N1 P1 C2 111.37(13) . . ?
N1 P1 C8 114.66(13) . . ?
C1 P1 C2 111.87(14) . . ?
C1 P1 C8 112.08(14) . . ?
C2 P1 C8 99.31(14) . . ?
N2 P2 C1 106.87(13) . . ?
N2 P2 C17 112.68(13) . . ?
N2 P2 C23 112.12(14) . . ?
C1 P2 C17 114.33(14) . . ?
C1 P2 C23 113.01(14) . . ?
C23 P2 C17 97.86(14) . . ?
N3 P3 C32 108.03(13) . . ?
N3 P3 C33 111.34(13) . . ?
N3 P3 C39 109.60(13) . . ?
C32 P3 C33 113.46(14) . . ?
C32 P3 C39 115.26(14) . . ?
C39 P3 C33 98.97(13) . . ?
N4 P4 C32 107.81(13) . . ?
N4 P4 C48 113.42(13) . . ?
N4 P4 C54 108.85(13) . . ?
C32 P4 C48 113.90(14) . . ?
C32 P4 C54 111.70(14) . . ?
C54 P4 C48 101.02(13) . . ?
N1 Si1 C14 112.91(15) . . ?
N1 Si1 C15 114.87(14) . . ?
N1 Si1 C16 108.36(14) . . ?
C14 Si1 C15 106.61(18) . . ?
C16 Si1 C14 106.90(15) . . ?
C16 Si1 C15 106.75(15) . . ?
N2 Si2 C29 112.29(14) . . ?
N2 Si2 C30 107.71(13) . . ?
N2 Si2 C31 114.84(14) . . ?
C29 Si2 C31 107.65(16) . . ?
C30 Si2 C29 107.88(15) . . ?
C30 Si2 C31 106.09(15) . . ?
N3 Si3 C45 117.66(16) . . ?
N3 Si3 C46 111.88(16) . . ?
N3 Si3 C47 105.64(14) . . ?
C46 Si3 C45 106.7(2) . . ?
C47 Si3 C45 105.11(18) . . ?
C47 Si3 C46 109.47(18) . . ?
N4 Si4 C60 115.32(14) . . ?
N4 Si4 C61 108.38(14) . . ?
N4 Si4 C62 111.26(15) . . ?
C61 Si4 C60 107.55(16) . . ?
C61 Si4 C62 108.26(17) . . ?
C62 Si4 C60 105.82(17) . . ?
P1 N1 Dy1 93.00(11) . . ?
P1 N1 Si1 130.05(16) . . ?
Si1 N1 Dy1 135.04(13) . . ?
P2 N2 Dy1 93.62(11) . . ?
P2 N2 Si2 131.93(15) . . ?
Si2 N2 Dy1 127.60(12) . . ?
P3 N3 Dy1 94.11(11) . . ?
P3 N3 Si3 130.99(15) . . ?
Si3 N3 Dy1 128.97(12) . . ?
P4 N4 Dy1 94.08(11) . . ?
P4 N4 Si4 131.00(15) . . ?
Si4 N4 Dy1 131.50(12) . . ?
P1 C1 Dy1 95.46(12) . . ?
P1 C1 P2 168.55(19) . . ?
P2 C1 Dy1 95.38(13) . . ?
C3 C2 P1 117.8(2) . . ?
C7 C2 P1 123.3(2) . . ?
C7 C2 C3 118.4(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.7(3) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 120.7(3) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 P1 123.6(2) . . ?
C9 C8 C13 118.7(3) . . ?
C13 C8 P1 117.6(2) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 120.6(3) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P2 118.9(2) . . ?
C18 C17 C22 118.7(3) . . ?
C22 C17 P2 122.4(2) . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.7(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.7(3) . . ?
C21 C22 H22 119.7 . . ?
C24 C23 P2 117.4(2) . . ?
C28 C23 P2 123.7(3) . . ?
C28 C23 C24 118.9(3) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.5(3) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 C27 119.4(3) . . ?
C23 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P3 C32 Dy1 93.47(12) . . ?
P3 C32 P4 172.5(2) . . ?
P4 C32 Dy1 93.03(12) . . ?
C34 C33 P3 119.1(2) . . ?
C34 C33 C38 118.4(3) . . ?
C38 C33 P3 122.5(2) . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.1(3) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.7(3) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 H38 119.6 . . ?
C37 C38 C33 120.7(3) . . ?
C37 C38 H38 119.6 . . ?
C40 C39 P3 119.7(2) . . ?
C40 C39 C44 118.8(3) . . ?
C44 C39 P3 121.6(2) . . ?
C39 C40 H40 119.5 . . ?
C39 C40 C41 120.9(3) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.7(3) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(3) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C39 C44 H44 119.8 . . ?
C43 C44 C39 120.4(3) . . ?
C43 C44 H44 119.8 . . ?
Si3 C45 H45A 109.5 . . ?
Si3 C45 H45B 109.5 . . ?
Si3 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si3 C46 H46A 109.5 . . ?
Si3 C46 H46B 109.5 . . ?
Si3 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si3 C47 H47A 109.5 . . ?
Si3 C47 H47B 109.5 . . ?
Si3 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 P4 123.0(2) . . ?
C49 C48 C53 118.5(3) . . ?
C53 C48 P4 118.4(2) . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.6(3) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.1(3) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0(3) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0(3) . . ?
C53 C52 H52 120.0 . . ?
C48 C53 H53 119.6 . . ?
C52 C53 C48 120.8(3) . . ?
C52 C53 H53 119.6 . . ?
C55 C54 P4 122.5(2) . . ?
C55 C54 C59 118.4(3) . . ?
C59 C54 P4 119.0(2) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 C54 120.9(3) . . ?
C56 C55 H55 119.5 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 119.9(3) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.2 . . ?
C58 C57 C56 119.5(3) . . ?
C58 C57 H57 120.2 . . ?
C57 C58 H58 119.8 . . ?
C59 C58 C57 120.4(3) . . ?
C59 C58 H58 119.8 . . ?
C54 C59 H59 119.6 . . ?
C58 C59 C54 120.9(3) . . ?
C58 C59 H59 119.6 . . ?
Si4 C60 H60A 109.5 . . ?
Si4 C60 H60B 109.5 . . ?
Si4 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si4 C61 H61A 109.5 . . ?
Si4 C61 H61B 109.5 . . ?
Si4 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si4 C62 H62A 109.5 . . ?
Si4 C62 H62B 109.5 . . ?
Si4 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O1 K1 C90 91.10(14) . . ?
O1 K1 C91 80.04(14) . . ?
O1 K1 C92 92.72(15) . . ?
O2 K1 O1 55.22(8) . . ?
O2 K1 O4 124.31(8) . . ?
O2 K1 O6 115.66(9) . . ?
O2 K1 C90 105.42(11) . . ?
O2 K1 C91 82.23(12) . . ?
O2 K1 C92 72.57(13) . . ?
O3 K1 O1 116.48(8) . . ?
O3 K1 O2 62.01(8) . . ?
O3 K1 O4 62.59(8) . . ?
O3 K1 O6 166.27(9) . . ?
O3 K1 C90 114.57(14) . . ?
O3 K1 C91 101.19(11) . . ?
O3 K1 C92 76.93(11) . . ?
O4 K1 O1 166.24(9) . . ?
O4 K1 O6 116.65(9) . . ?
O4 K1 C90 101.75(14) . . ?
O4 K1 C91 113.73(15) . . ?
O4 K1 C92 100.15(15) . . ?
O5 K1 O1 122.64(9) . . ?
O5 K1 O2 173.59(9) . . ?
O5 K1 O3 118.59(9) . . ?
O5 K1 O4 56.01(8) . . ?
O5 K1 O6 62.07(10) . . ?
O5 K1 C90 80.30(12) . . ?
O5 K1 C91 103.61(12) . . ?
O5 K1 C92 113.84(14) . . ?
O6 K1 O1 60.61(9) . . ?
O6 K1 C90 79.16(14) . . ?
O6 K1 C91 91.62(11) . . ?
O6 K1 C92 115.97(12) . . ?
O7 K1 O1 80.99(8) . . ?
O7 K1 O2 79.58(8) . . ?
O7 K1 O3 79.40(8) . . ?
O7 K1 O4 85.43(8) . . ?
O7 K1 O5 94.19(9) . . ?
O7 K1 O6 86.87(9) . . ?
O7 K1 C90 165.99(15) . . ?
O7 K1 C91 158.99(14) . . ?
O7 K1 C92 149.58(12) . . ?
C91 K1 C90 23.37(12) . . ?
C91 K1 C92 24.35(12) . . ?
C92 K1 C90 41.56(14) . . ?
C63 O1 K1 117.2(2) . . ?
C63 O1 C82 117.4(3) . . ?
C82 O1 K1 117.0(3) . . ?
C68 O2 K1 118.5(2) . . ?
C68 O2 C69 117.1(3) . . ?
C69 O2 K1 115.4(2) . . ?
C70 O3 K1 110.05(19) . . ?
C70 O3 C71 111.0(3) . . ?
C71 O3 K1 108.4(2) . . ?
C72 O4 K1 114.0(2) . . ?
C73 O4 K1 117.8(2) . . ?
C73 O4 C72 116.6(3) . . ?
C78 O5 K1 119.1(2) . . ?
C78 O5 C79 117.4(4) . . ?
C79 O5 K1 116.6(3) . . ?
C80 O6 K1 109.1(2) . . ?
C81 O6 K1 109.1(2) . . ?
C81 O6 C80 112.8(4) . . ?
C83 O7 K1 120.4(2) . . ?
C83 O7 C86 108.3(3) . . ?
C86 O7 K1 129.1(2) . . ?
O1 C63 C68 115.2(3) . . ?
C64 C63 O1 125.0(4) . . ?
C64 C63 C68 119.8(4) . . ?
C63 C64 H64 120.2 . . ?
C63 C64 C65 119.6(4) . . ?
C65 C64 H64 120.2 . . ?
C64 C65 H65 119.7 . . ?
C66 C65 C64 120.7(4) . . ?
C66 C65 H65 119.7 . . ?
C65 C66 H66 120.1 . . ?
C65 C66 C67 119.7(5) . . ?
C67 C66 H66 120.1 . . ?
C66 C67 H67 119.9 . . ?
C68 C67 C66 120.3(4) . . ?
C68 C67 H67 119.9 . . ?
O2 C68 C63 115.1(3) . . ?
C67 C68 O2 125.0(4) . . ?
C67 C68 C63 119.9(4) . . ?
O2 C69 H69A 110.1 . . ?
O2 C69 H69B 110.1 . . ?
O2 C69 C70 107.8(3) . . ?
H69A C69 H69B 108.5 . . ?
C70 C69 H69A 110.1 . . ?
C70 C69 H69B 110.1 . . ?
O3 C70 C69 109.6(3) . . ?
O3 C70 H70A 109.7 . . ?
O3 C70 H70B 109.7 . . ?
C69 C70 H70A 109.7 . . ?
C69 C70 H70B 109.7 . . ?
H70A C70 H70B 108.2 . . ?
O3 C71 H71A 109.7 . . ?
O3 C71 H71B 109.7 . . ?
O3 C71 C72 109.9(3) . . ?
H71A C71 H71B 108.2 . . ?
C72 C71 H71A 109.7 . . ?
C72 C71 H71B 109.7 . . ?
O4 C72 C71 108.3(3) . . ?
O4 C72 H72A 110.0 . . ?
O4 C72 H72B 110.0 . . ?
C71 C72 H72A 110.0 . . ?
C71 C72 H72B 110.0 . . ?
H72A C72 H72B 108.4 . . ?
O4 C73 C78 114.4(4) . . ?
C74 C73 O4 124.5(4) . . ?
C74 C73 C78 121.1(5) . . ?
C73 C74 H74 120.3 . . ?
C73 C74 C75 119.3(6) . . ?
C75 C74 H74 120.3 . . ?
C74 C75 H75 120.1 . . ?
C76 C75 C74 119.9(6) . . ?
C76 C75 H75 120.1 . . ?
C75 C76 H76 119.6 . . ?
C75 C76 C77 120.8(5) . . ?
C77 C76 H76 119.6 . . ?
C76 C77 H77 119.8 . . ?
C76 C77 C78 120.4(6) . . ?
C78 C77 H77 119.8 . . ?
O5 C78 C73 116.0(4) . . ?
O5 C78 C77 125.6(5) . . ?
C77 C78 C73 118.4(5) . . ?
O5 C79 H79A 110.2 . . ?
O5 C79 H79B 110.2 . . ?
O5 C79 C80 107.7(4) . . ?
H79A C79 H79B 108.5 . . ?
C80 C79 H79A 110.2 . . ?
C80 C79 H79B 110.2 . . ?
O6 C80 C79 110.0(4) . . ?
O6 C80 H80A 109.7 . . ?
O6 C80 H80B 109.7 . . ?
C79 C80 H80A 109.7 . . ?
C79 C80 H80B 109.7 . . ?
H80A C80 H80B 108.2 . . ?
O6 C81 H81A 109.7 . . ?
O6 C81 H81B 109.7 . . ?
O6 C81 C82 109.8(3) . . ?
H81A C81 H81B 108.2 . . ?
C82 C81 H81A 109.7 . . ?
C82 C81 H81B 109.7 . . ?
O1 C82 C81 107.8(3) . . ?
O1 C82 H82A 110.1 . . ?
O1 C82 H82B 110.1 . . ?
C81 C82 H82A 110.1 . . ?
C81 C82 H82B 110.1 . . ?
H82A C82 H82B 108.5 . . ?
O7 C83 H83A 110.5 . . ?
O7 C83 H83B 110.5 . . ?
O7 C83 C84 106.0(3) . . ?
H83A C83 H83B 108.7 . . ?
C84 C83 H83A 110.5 . . ?
C84 C83 H83B 110.5 . . ?
C83 C84 H84A 111.5 . . ?
C83 C84 H84B 111.5 . . ?
C83 C84 C85 101.5(3) . . ?
H84A C84 H84B 109.3 . . ?
C85 C84 H84A 111.5 . . ?
C85 C84 H84B 111.5 . . ?
C84 C85 H85A 111.4 . . ?
C84 C85 H85B 111.4 . . ?
H85A C85 H85B 109.3 . . ?
C86 C85 C84 101.9(3) . . ?
C86 C85 H85A 111.4 . . ?
C86 C85 H85B 111.4 . . ?
O7 C86 C85 107.3(3) . . ?
O7 C86 H86A 110.3 . . ?
O7 C86 H86B 110.3 . . ?
C85 C86 H86A 110.3 . . ?
C85 C86 H86B 110.3 . . ?
H86A C86 H86B 108.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C88 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
C88 C87 H87C 109.5 . . ?
C89 C88 C87 118.6(7) . . ?
C89 C88 C93 120.2(7) . . ?
C93 C88 C87 121.2(7) . . ?
C88 C89 H89 120.5 . . ?
C88 C89 C90 119.0(6) . . ?
C90 C89 H89 120.5 . . ?
K1 C90 H90 107.4 . . ?
C89 C90 K1 94.8(4) . . ?
C89 C90 H90 119.3 . . ?
C91 C90 K1 68.0(4) . . ?
C91 C90 C89 121.4(6) . . ?
C91 C90 H90 119.3 . . ?
K1 C91 H91 100.1 . . ?
C90 C91 K1 88.7(4) . . ?
C90 C91 H91 119.0 . . ?
C90 C91 C92 121.9(7) . . ?
C92 C91 K1 81.5(3) . . ?
C92 C91 H91 119.0 . . ?
K1 C92 H92 102.5 . . ?
C91 C92 K1 74.1(3) . . ?
C91 C92 H92 121.0 . . ?
C91 C92 C93 117.9(6) . . ?
C93 C92 K1 92.9(4) . . ?
C93 C92 H92 121.0 . . ?
C88 C93 C92 119.3(5) . . ?
C88 C93 H93 120.3 . . ?
C92 C93 H93 120.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 N1 2.515(2) . ?
Dy1 N2 2.494(2) . ?
Dy1 N3 2.473(2) . ?
Dy1 N4 2.464(2) . ?
Dy1 C1 2.433(3) . ?
Dy1 C32 2.476(3) . ?
P1 N1 1.615(2) . ?
P1 C1 1.637(3) . ?
P1 C2 1.833(3) . ?
P1 C8 1.839(3) . ?
P2 N2 1.619(2) . ?
P2 C1 1.638(3) . ?
P2 C17 1.840(3) . ?
P2 C23 1.835(3) . ?
P3 N3 1.613(2) . ?
P3 C32 1.634(3) . ?
P3 C33 1.839(3) . ?
P3 C39 1.833(3) . ?
P4 N4 1.616(2) . ?
P4 C32 1.641(3) . ?
P4 C48 1.846(3) . ?
P4 C54 1.830(3) . ?
Si1 N1 1.717(3) . ?
Si1 C14 1.866(4) . ?
Si1 C15 1.894(3) . ?
Si1 C16 1.863(3) . ?
Si2 N2 1.711(3) . ?
Si2 C29 1.879(3) . ?
Si2 C30 1.869(3) . ?
Si2 C31 1.884(3) . ?
Si3 N3 1.717(3) . ?
Si3 C45 1.891(4) . ?
Si3 C46 1.881(4) . ?
Si3 C47 1.861(3) . ?
Si4 N4 1.710(3) . ?
Si4 C60 1.888(3) . ?
Si4 C61 1.868(3) . ?
Si4 C62 1.878(4) . ?
C2 C3 1.399(4) . ?
C2 C7 1.386(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.399(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(4) . ?
C8 C13 1.391(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(5) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.382(4) . ?
C17 C22 1.397(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(5) . ?
C23 C28 1.388(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.403(5) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 C34 1.389(4) . ?
C33 C38 1.404(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(4) . ?
C39 C44 1.392(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.391(5) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.389(4) . ?
C48 C53 1.395(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.400(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.375(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.381(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.391(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.392(4) . ?
C54 C59 1.405(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.391(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.394(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.392(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.377(4) . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
K1 O1 2.803(3) . ?
K1 O2 2.764(3) . ?
K1 O3 2.751(2) . ?
K1 O4 2.781(3) . ?
K1 O5 2.719(3) . ?
K1 O6 2.785(3) . ?
K1 O7 2.698(3) . ?
K1 C90 3.383(7) . ?
K1 C91 3.137(6) . ?
K1 C92 3.226(5) . ?
O1 C63 1.383(5) . ?
O1 C82 1.436(4) . ?
O2 C68 1.380(5) . ?
O2 C69 1.435(4) . ?
O3 C70 1.427(5) . ?
O3 C71 1.427(5) . ?
O4 C72 1.439(4) . ?
O4 C73 1.388(5) . ?
O5 C78 1.367(6) . ?
O5 C79 1.435(5) . ?
O6 C80 1.423(5) . ?
O6 C81 1.423(6) . ?
O7 C83 1.429(4) . ?
O7 C86 1.437(4) . ?
C63 C64 1.376(6) . ?
C63 C68 1.406(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.402(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.372(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.391(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.379(6) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.500(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.497(6) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.382(7) . ?
C73 C78 1.411(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.406(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.383(10) . ?
C76 H76 0.9500 . ?
C76 C77 1.385(9) . ?
C77 H77 0.9500 . ?
C77 C78 1.398(6) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.495(8) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.491(7) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.491(5) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.522(5) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.490(6) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C87 C88 1.531(11) . ?
C88 C89 1.361(7) . ?
C88 C93 1.385(8) . ?
C89 H89 0.9500 . ?
C89 C90 1.373(9) . ?
C90 H90 0.9500 . ?
C90 C91 1.342(7) . ?
C91 H91 0.9500 . ?
C91 C92 1.345(7) . ?
C92 H92 0.9500 . ?
C92 C93 1.425(9) . ?
C93 H93 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C2 C3 C4 169.4(3) . . . . ?
P1 C2 C7 C6 -170.8(3) . . . . ?
P1 C8 C9 C10 -174.5(3) . . . . ?
P1 C8 C13 C12 174.1(2) . . . . ?
P2 C17 C18 C19 -178.6(2) . . . . ?
P2 C17 C22 C21 179.8(2) . . . . ?
P2 C23 C24 C25 -178.6(3) . . . . ?
P2 C23 C28 C27 178.6(3) . . . . ?
P3 C33 C34 C35 178.3(2) . . . . ?
P3 C33 C38 C37 -178.5(2) . . . . ?
P3 C39 C40 C41 177.0(2) . . . . ?
P3 C39 C44 C43 -176.6(3) . . . . ?
P4 C48 C49 C50 176.4(3) . . . . ?
P4 C48 C53 C52 -176.9(3) . . . . ?
P4 C54 C55 C56 175.9(3) . . . . ?
P4 C54 C59 C58 -176.1(2) . . . . ?
N1 P1 C1 Dy1 1.17(15) . . . . ?
N1 P1 C1 P2 162.2(10) . . . . ?
N1 P1 C2 C3 172.8(2) . . . . ?
N1 P1 C2 C7 -15.2(3) . . . . ?
N1 P1 C8 C9 -72.3(3) . . . . ?
N1 P1 C8 C13 112.3(2) . . . . ?
N2 P2 C1 Dy1 -0.41(14) . . . . ?
N2 P2 C1 P1 -161.5(10) . . . . ?
N2 P2 C17 C18 104.5(2) . . . . ?
N2 P2 C17 C22 -78.2(3) . . . . ?
N2 P2 C23 C24 179.3(2) . . . . ?
N2 P2 C23 C28 -0.2(3) . . . . ?
N3 P3 C32 Dy1 -4.53(15) . . . . ?
N3 P3 C33 C34 -103.0(2) . . . . ?
N3 P3 C33 C38 77.4(3) . . . . ?
N3 P3 C39 C40 174.6(2) . . . . ?
N3 P3 C39 C44 -6.6(3) . . . . ?
N4 P4 C32 Dy1 -7.54(14) . . . . ?
N4 P4 C48 C49 93.1(3) . . . . ?
N4 P4 C48 C53 -91.4(3) . . . . ?
N4 P4 C54 C55 -0.8(3) . . . . ?
N4 P4 C54 C59 175.3(2) . . . . ?
C1 P1 N1 Dy1 -1.13(14) . . . . ?
C1 P1 N1 Si1 164.72(19) . . . . ?
C1 P1 C2 C3 -66.9(3) . . . . ?
C1 P1 C2 C7 105.1(3) . . . . ?
C1 P1 C8 C9 164.8(3) . . . . ?
C1 P1 C8 C13 -10.6(3) . . . . ?
C1 P2 N2 Dy1 0.40(14) . . . . ?
C1 P2 N2 Si2 151.88(19) . . . . ?
C1 P2 C17 C18 -17.8(3) . . . . ?
C1 P2 C17 C22 159.5(2) . . . . ?
C1 P2 C23 C24 -59.8(3) . . . . ?
C1 P2 C23 C28 120.7(3) . . . . ?
C2 P1 N1 Dy1 121.76(12) . . . . ?
C2 P1 N1 Si1 -72.4(2) . . . . ?
C2 P1 C1 Dy1 -121.41(12) . . . . ?
C2 P1 C1 P2 39.6(10) . . . . ?
C2 P1 C8 C9 46.5(3) . . . . ?
C2 P1 C8 C13 -128.9(2) . . . . ?
C2 C3 C4 C5 2.7(5) . . . . ?
C3 C2 C7 C6 1.2(5) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C4 C5 C6 C7 -1.3(6) . . . . ?
C5 C6 C7 C2 1.0(6) . . . . ?
C7 C2 C3 C4 -3.0(5) . . . . ?
C8 P1 N1 Dy1 -126.48(12) . . . . ?
C8 P1 N1 Si1 39.4(2) . . . . ?
C8 P1 C1 Dy1 128.05(12) . . . . ?
C8 P1 C1 P2 -70.9(10) . . . . ?
C8 P1 C2 C3 51.6(3) . . . . ?
C8 P1 C2 C7 -136.4(3) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C9 C8 C13 C12 -1.5(5) . . . . ?
C9 C10 C11 C12 -0.5(6) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C11 C12 C13 C8 1.1(5) . . . . ?
C13 C8 C9 C10 0.9(5) . . . . ?
C14 Si1 N1 Dy1 91.7(2) . . . . ?
C14 Si1 N1 P1 -68.1(2) . . . . ?
C15 Si1 N1 Dy1 -145.78(19) . . . . ?
C15 Si1 N1 P1 54.4(3) . . . . ?
C16 Si1 N1 Dy1 -26.5(2) . . . . ?
C16 Si1 N1 P1 173.67(19) . . . . ?
C17 P2 N2 Dy1 -126.00(12) . . . . ?
C17 P2 N2 Si2 25.5(2) . . . . ?
C17 P2 C1 Dy1 125.00(12) . . . . ?
C17 P2 C1 P1 -36.0(11) . . . . ?
C17 P2 C23 C24 60.9(3) . . . . ?
C17 P2 C23 C28 -118.6(3) . . . . ?
C17 C18 C19 C20 -2.3(5) . . . . ?
C18 C17 C22 C21 -2.9(4) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C19 C20 C21 C22 1.4(5) . . . . ?
C20 C21 C22 C17 0.2(5) . . . . ?
C22 C17 C18 C19 3.9(5) . . . . ?
C23 P2 N2 Dy1 124.75(12) . . . . ?
C23 P2 N2 Si2 -83.8(2) . . . . ?
C23 P2 C1 Dy1 -124.21(13) . . . . ?
C23 P2 C1 P1 74.7(10) . . . . ?
C23 P2 C17 C18 -137.5(2) . . . . ?
C23 P2 C17 C22 39.8(3) . . . . ?
C23 C24 C25 C26 -0.4(5) . . . . ?
C24 C23 C28 C27 -0.9(5) . . . . ?
C24 C25 C26 C27 -0.2(6) . . . . ?
C25 C26 C27 C28 0.3(6) . . . . ?
C26 C27 C28 C23 0.3(6) . . . . ?
C28 C23 C24 C25 0.9(5) . . . . ?
C29 Si2 N2 Dy1 77.64(19) . . . . ?
C29 Si2 N2 P2 -65.4(2) . . . . ?
C30 Si2 N2 Dy1 -41.00(19) . . . . ?
C30 Si2 N2 P2 175.98(19) . . . . ?
C31 Si2 N2 Dy1 -158.94(15) . . . . ?
C31 Si2 N2 P2 58.0(2) . . . . ?
C32 P3 N3 Dy1 4.54(15) . . . . ?
C32 P3 N3 Si3 -149.3(2) . . . . ?
C32 P3 C33 C34 19.1(3) . . . . ?
C32 P3 C33 C38 -160.5(2) . . . . ?
C32 P3 C39 C40 52.5(3) . . . . ?
C32 P3 C39 C44 -128.7(3) . . . . ?
C32 P4 N4 Dy1 7.58(15) . . . . ?
C32 P4 N4 Si4 -152.9(2) . . . . ?
C32 P4 C48 C49 -143.1(3) . . . . ?
C32 P4 C48 C53 32.5(3) . . . . ?
C32 P4 C54 C55 -119.7(3) . . . . ?
C32 P4 C54 C59 56.4(3) . . . . ?
C33 P3 N3 Dy1 129.76(11) . . . . ?
C33 P3 N3 Si3 -24.1(3) . . . . ?
C33 P3 C32 Dy1 -128.48(11) . . . . ?
C33 P3 C39 C40 -68.8(3) . . . . ?
C33 P3 C39 C44 109.9(3) . . . . ?
C33 C34 C35 C36 1.1(5) . . . . ?
C34 C33 C38 C37 1.8(4) . . . . ?
C34 C35 C36 C37 0.2(5) . . . . ?
C35 C36 C37 C38 -0.4(5) . . . . ?
C36 C37 C38 C33 -0.6(5) . . . . ?
C38 C33 C34 C35 -2.1(4) . . . . ?
C39 P3 N3 Dy1 -121.78(11) . . . . ?
C39 P3 N3 Si3 84.4(2) . . . . ?
C39 P3 C32 Dy1 118.41(12) . . . . ?
C39 P3 C33 C34 141.8(2) . . . . ?
C39 P3 C33 C38 -37.9(3) . . . . ?
C39 C40 C41 C42 0.0(5) . . . . ?
C40 C39 C44 C43 2.2(5) . . . . ?
C40 C41 C42 C43 1.3(5) . . . . ?
C41 C42 C43 C44 -0.9(5) . . . . ?
C42 C43 C44 C39 -0.9(5) . . . . ?
C44 C39 C40 C41 -1.8(5) . . . . ?
C45 Si3 N3 Dy1 155.88(19) . . . . ?
C45 Si3 N3 P3 -58.5(3) . . . . ?
C46 Si3 N3 Dy1 -80.1(2) . . . . ?
C46 Si3 N3 P3 65.5(3) . . . . ?
C47 Si3 N3 Dy1 39.0(2) . . . . ?
C47 Si3 N3 P3 -175.4(2) . . . . ?
C48 P4 N4 Dy1 134.66(12) . . . . ?
C48 P4 N4 Si4 -25.8(2) . . . . ?
C48 P4 C32 Dy1 -134.34(12) . . . . ?
C48 P4 C54 C55 118.8(3) . . . . ?
C48 P4 C54 C59 -65.0(2) . . . . ?
C48 C49 C50 C51 0.3(6) . . . . ?
C49 C48 C53 C52 -1.2(5) . . . . ?
C49 C50 C51 C52 -1.3(6) . . . . ?
C50 C51 C52 C53 1.0(6) . . . . ?
C51 C52 C53 C48 0.3(5) . . . . ?
C53 C48 C49 C50 0.9(5) . . . . ?
C54 P4 N4 Dy1 -113.75(11) . . . . ?
C54 P4 N4 Si4 85.8(2) . . . . ?
C54 P4 C32 Dy1 112.00(12) . . . . ?
C54 P4 C48 C49 -23.2(3) . . . . ?
C54 P4 C48 C53 152.3(2) . . . . ?
C54 C55 C56 C57 0.3(5) . . . . ?
C55 C54 C59 C58 0.2(4) . . . . ?
C55 C56 C57 C58 -0.4(5) . . . . ?
C56 C57 C58 C59 0.4(5) . . . . ?
C57 C58 C59 C54 -0.3(5) . . . . ?
C59 C54 C55 C56 -0.2(4) . . . . ?
C60 Si4 N4 Dy1 162.40(18) . . . . ?
C60 Si4 N4 P4 -44.1(3) . . . . ?
C61 Si4 N4 Dy1 41.8(2) . . . . ?
C61 Si4 N4 P4 -164.7(2) . . . . ?
C62 Si4 N4 Dy1 -77.1(2) . . . . ?
C62 Si4 N4 P4 76.4(2) . . . . ?
K1 O1 C63 C64 -146.4(3) . . . . ?
K1 O1 C63 C68 33.3(4) . . . . ?
K1 O1 C82 C81 -33.7(4) . . . . ?
K1 O2 C68 C63 -35.1(4) . . . . ?
K1 O2 C68 C67 144.3(3) . . . . ?
K1 O2 C69 C70 39.9(3) . . . . ?
K1 O3 C70 C69 58.4(3) . . . . ?
K1 O3 C71 C72 -60.7(3) . . . . ?
K1 O4 C72 C71 -38.6(4) . . . . ?
K1 O4 C73 C74 -150.6(4) . . . . ?
K1 O4 C73 C78 29.7(4) . . . . ?
K1 O5 C78 C73 -35.0(4) . . . . ?
K1 O5 C78 C77 145.0(3) . . . . ?
K1 O5 C79 C80 41.0(4) . . . . ?
K1 O6 C80 C79 56.8(4) . . . . ?
K1 O6 C81 C82 -62.8(3) . . . . ?
K1 O7 C83 C84 145.1(2) . . . . ?
K1 O7 C86 C85 -168.1(2) . . . . ?
K1 C90 C91 C92 -79.2(6) . . . . ?
K1 C91 C92 C93 -84.7(5) . . . . ?
K1 C92 C93 C88 -75.6(5) . . . . ?
O1 C63 C64 C65 179.4(4) . . . . ?
O1 C63 C68 O2 0.5(5) . . . . ?
O1 C63 C68 C67 -179.0(4) . . . . ?
O2 C69 C70 O3 -66.8(4) . . . . ?
O3 C71 C72 O4 68.6(4) . . . . ?
O4 C73 C74 C75 178.2(5) . . . . ?
O4 C73 C78 O5 2.5(5) . . . . ?
O4 C73 C78 C77 -177.5(4) . . . . ?
O5 C79 C80 O6 -66.7(4) . . . . ?
O6 C81 C82 O1 65.3(4) . . . . ?
O7 C83 C84 C85 35.5(4) . . . . ?
C63 O1 C82 C81 179.0(3) . . . . ?
C63 C64 C65 C66 -0.8(8) . . . . ?
C64 C63 C68 O2 -179.7(4) . . . . ?
C64 C63 C68 C67 0.8(6) . . . . ?
C64 C65 C66 C67 1.6(8) . . . . ?
C65 C66 C67 C68 -1.2(8) . . . . ?
C66 C67 C68 O2 -179.4(4) . . . . ?
C66 C67 C68 C63 0.0(7) . . . . ?
C68 O2 C69 C70 -173.4(3) . . . . ?
C68 C63 C64 C65 -0.4(7) . . . . ?
C69 O2 C68 C63 179.2(3) . . . . ?
C69 O2 C68 C67 -1.3(6) . . . . ?
C70 O3 C71 C72 178.4(3) . . . . ?
C71 O3 C70 C69 178.3(3) . . . . ?
C72 O4 C73 C74 -9.4(6) . . . . ?
C72 O4 C73 C78 170.9(3) . . . . ?
C73 O4 C72 C71 178.8(3) . . . . ?
C73 C74 C75 C76 -0.4(9) . . . . ?
C74 C73 C78 O5 -177.2(4) . . . . ?
C74 C73 C78 C77 2.8(6) . . . . ?
C74 C75 C76 C77 2.1(9) . . . . ?
C75 C76 C77 C78 -1.3(8) . . . . ?
C76 C77 C78 O5 179.0(4) . . . . ?
C76 C77 C78 C73 -1.1(6) . . . . ?
C78 O5 C79 C80 -168.2(3) . . . . ?
C78 C73 C74 C75 -2.1(8) . . . . ?
C79 O5 C78 C73 175.1(3) . . . . ?
C79 O5 C78 C77 -5.0(6) . . . . ?
C80 O6 C81 C82 175.8(3) . . . . ?
C81 O6 C80 C79 178.3(3) . . . . ?
C82 O1 C63 C64 0.8(6) . . . . ?
C82 O1 C63 C68 -179.5(3) . . . . ?
C83 O7 C86 C85 -5.4(4) . . . . ?
C83 C84 C85 C86 -37.4(4) . . . . ?
C84 C85 C86 O7 27.1(4) . . . . ?
C86 O7 C83 C84 -19.4(4) . . . . ?
C87 C88 C89 C90 177.0(6) . . . . ?
C87 C88 C93 C92 -176.1(6) . . . . ?
C88 C89 C90 K1 67.2(6) . . . . ?
C88 C89 C90 C91 0.2(10) . . . . ?
C89 C88 C93 C92 4.8(9) . . . . ?
C89 C90 C91 K1 81.8(7) . . . . ?
C89 C90 C91 C92 2.7(11) . . . . ?
C90 C91 C92 K1 83.1(6) . . . . ?
C90 C91 C92 C93 -1.6(9) . . . . ?
C91 C92 C93 C88 -2.0(8) . . . . ?
C93 C88 C89 C90 -3.9(9) . . . . ?
