#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:27:22 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/07/1560757.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_1560757
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         'C50 H40 Dy P4 S4, C4 H8 O, C18 H36 K N2 O6'
_chemical_formula_sum            'C72 H84 Dy K N2 O7 P4 S4'
_chemical_formula_weight         1543.13
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-10-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-12-18 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                97.435(2)
_cell_angle_beta                 91.979(2)
_cell_angle_gamma                116.190(2)
_cell_formula_units_Z            2
_cell_length_a                   15.0677(3)
_cell_length_b                   15.8625(4)
_cell_length_c                   17.3285(3)
_cell_measurement_reflns_used    29658
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.6690
_cell_measurement_theta_min      1.8170
_cell_volume                     3665.66(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.21a (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00 -41.00   1.00    2.00    --   19.90  11.00 153.00   25
  2  ω    -69.00 -27.00   1.00    2.00    --   19.90  60.00-120.00   42
  3  ω     40.00  67.00   1.00    2.00    --   19.90  60.00-120.00   27
  4  ω    -70.00  10.00   1.00    2.00    --   19.90  43.00-150.00   80
  5  ω    -70.00 109.00   1.00    2.00    --   19.90  60.00  60.00  179
  6  ω    -34.00  -8.00   1.00    2.00    --   19.90  57.00 150.00   26
  7  ω      1.00  60.00   1.00    2.00    --   19.90  57.00 150.00   59
  8  ω     70.00  95.00   1.00    2.00    --   19.90  57.00 150.00   25
  9  ω     22.00  48.00   1.00    2.00    --   19.90  60.00-150.00   26
 10  ω    -69.00 109.00   1.00    2.00    --   19.90  60.00  90.00  178
 11  ω     -5.00  84.00   1.00    2.00    --   19.90  11.00 153.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0456533000
_diffrn_orient_matrix_UB_12      -0.0023509000
_diffrn_orient_matrix_UB_13      -0.0034645000
_diffrn_orient_matrix_UB_21      0.0227540000
_diffrn_orient_matrix_UB_22      0.0476810000
_diffrn_orient_matrix_UB_23      -0.0071338000
_diffrn_orient_matrix_UB_31      0.0134013000
_diffrn_orient_matrix_UB_32      0.0164467000
_diffrn_orient_matrix_UB_33      0.0407355000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47182
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.733
_diffrn_reflns_theta_min         1.828
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.329
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.309
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.21a (Rigaku Oxford Diffraction, 2015)
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    1.398
_exptl_crystal_description       plate
_exptl_crystal_F_000             1590
_exptl_crystal_size_max          0.441
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.703
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         15484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0377
_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)+(0.0441P)²+9.3611P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1030
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14161
_reflns_number_total             15484
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00238d2.cif
_cod_data_source_block           4Dy
_cod_depositor_comments
'Adding full bibliography for 1560749--1560758.cif.'
_cod_original_cell_volume        3665.65(15)
_cod_database_code               1560757
_manchester_internal_diff_code   LSTL36
_manchester_internal_stl_name    DYLTH4
_manchester_internal_stl_number  587
_manchester_internal_coll_client LTH
_manchester_internal_coll_date   24/10/2017
_manchester_internal_process_date 26/10/2017
_manchester_internal_process_user LTH
_manchester_internal_solution_date 26/10/2017
_manchester_internal_solution_user LTH/AW
_manchester_internal_refinement_date 26/10/2017
_manchester_internal_refinement_user LTH/AW
_manchester_internal_validation_date 26/10/2017
_manchester_internal_validation_user LTH/AW
_manchester_internal_archive_date 30/10/2017
_manchester_internal_archive_user AW
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C72H84DyKN2O7P4S4
_chemical_oxdiff_usercomment     lth
_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_max   0.868
_shelx_estimated_absorpt_t_min   0.592
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C51(H51A,
 H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B),
 C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B),
  C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,
 H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B)
2.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), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.780
_oxdiff_exptl_absorpt_empirical_full_min 0.561
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.24884(2) 0.71197(2) 0.25493(2) 0.01643(5) Uani 1 1 d . . . . .
S1 S 0.36299(6) 0.77422(6) 0.40063(5) 0.02217(18) Uani 1 1 d . . . . .
S2 S 0.22590(6) 0.59313(6) 0.11183(5) 0.02047(17) Uani 1 1 d . . . . .
S3 S 0.35771(6) 0.87842(7) 0.19401(6) 0.02477(19) Uani 1 1 d . . . . .
S4 S 0.06744(6) 0.61493(6) 0.31304(5) 0.01875(16) Uani 1 1 d . . . . .
P1 P 0.40770(6) 0.67798(6) 0.35188(5) 0.01526(16) Uani 1 1 d . . . . .
P2 P 0.34026(6) 0.58432(6) 0.17060(5) 0.01572(16) Uani 1 1 d . . . . .
P3 P 0.23812(6) 0.89847(6) 0.22207(5) 0.01762(17) Uani 1 1 d . . . . .
P4 P 0.05396(6) 0.73075(6) 0.28697(5) 0.01434(16) Uani 1 1 d . . . . .
O7 O -0.1654(2) 0.9997(2) 0.1743(2) 0.0421(7) Uani 1 1 d . . . . .
C1 C 0.3479(2) 0.6301(2) 0.26225(19) 0.0193(7) Uani 1 1 d . . . . .
C2 C 0.5436(2) 0.7367(2) 0.35958(19) 0.0183(6) Uani 1 1 d . . . . .
C3 C 0.5972(3) 0.8344(3) 0.3746(3) 0.0309(9) Uani 1 1 d . . . . .
H3 H 0.563153 0.872475 0.382655 0.037 Uiso 1 1 calc R . . . .
C4 C 0.7009(3) 0.8783(3) 0.3782(3) 0.0370(10) Uani 1 1 d . . . . .
H4 H 0.736766 0.945761 0.387308 0.044 Uiso 1 1 calc R . . . .
C5 C 0.7510(3) 0.8239(3) 0.3684(2) 0.0294(8) Uani 1 1 d . . . . .
H5 H 0.821646 0.853612 0.372756 0.035 Uiso 1 1 calc R . . . .
C6 C 0.6980(3) 0.7256(3) 0.3523(2) 0.0281(8) Uani 1 1 d . . . . .
H6 H 0.732280 0.687745 0.344485 0.034 Uiso 1 1 calc R . . . .
C7 C 0.5952(3) 0.6825(3) 0.3474(2) 0.0242(7) Uani 1 1 d . . . . .
H7 H 0.559386 0.615084 0.335689 0.029 Uiso 1 1 calc R . . . .
C8 C 0.3843(2) 0.5883(2) 0.4151(2) 0.0198(7) Uani 1 1 d . . . . .
C9 C 0.4270(3) 0.6134(3) 0.4926(2) 0.0284(8) Uani 1 1 d . . . . .
H9 H 0.464712 0.678522 0.514914 0.034 Uiso 1 1 calc R . . . .
C10 C 0.4140(3) 0.5426(4) 0.5369(3) 0.0399(11) Uani 1 1 d . . . . .
H10 H 0.443465 0.559413 0.589457 0.048 Uiso 1 1 calc R . . . .
C11 C 0.3585(4) 0.4479(4) 0.5049(3) 0.0441(12) Uani 1 1 d . . . . .
H11 H 0.350786 0.399777 0.535234 0.053 Uiso 1 1 calc R . . . .
C12 C 0.3143(3) 0.4231(3) 0.4290(3) 0.0387(10) Uani 1 1 d . . . . .
H12 H 0.275170 0.357901 0.407510 0.046 Uiso 1 1 calc R . . . .
C13 C 0.3269(3) 0.4931(3) 0.3837(2) 0.0283(8) Uani 1 1 d . . . . .
H13 H 0.296339 0.475829 0.331438 0.034 Uiso 1 1 calc R . . . .
C14 C 0.4526(2) 0.6441(2) 0.12249(19) 0.0166(6) Uani 1 1 d . . . . .
C15 C 0.5191(3) 0.7380(2) 0.1523(2) 0.0222(7) Uani 1 1 d . . . . .
H15 H 0.506380 0.769589 0.197831 0.027 Uiso 1 1 calc R . . . .
C16 C 0.6038(3) 0.7857(3) 0.1160(2) 0.0273(8) Uani 1 1 d . . . . .
H16 H 0.648926 0.849740 0.136688 0.033 Uiso 1 1 calc R . . . .
C17 C 0.6227(3) 0.7400(3) 0.0495(2) 0.0273(8) Uani 1 1 d . . . . .
H17 H 0.681025 0.772590 0.024957 0.033 Uiso 1 1 calc R . . . .
C18 C 0.5568(3) 0.6471(3) 0.0188(2) 0.0259(8) Uani 1 1 d . . . . .
H18 H 0.569552 0.616197 -0.027004 0.031 Uiso 1 1 calc R . . . .
C19 C 0.4720(3) 0.5991(3) 0.0548(2) 0.0222(7) Uani 1 1 d . . . . .
H19 H 0.426844 0.535222 0.033483 0.027 Uiso 1 1 calc R . . . .
C20 C 0.3181(3) 0.4596(2) 0.1556(2) 0.0204(7) Uani 1 1 d . . . . .
C21 C 0.3818(3) 0.4357(3) 0.1978(2) 0.0288(8) Uani 1 1 d . . . . .
H21 H 0.439124 0.484358 0.228877 0.035 Uiso 1 1 calc R . . . .
C22 C 0.3617(3) 0.3406(3) 0.1946(3) 0.0367(10) Uani 1 1 d . . . . .
H22 H 0.404679 0.324546 0.224109 0.044 Uiso 1 1 calc R . . . .
C23 C 0.2793(4) 0.2695(3) 0.1486(3) 0.0387(10) Uani 1 1 d . . . . .
H23 H 0.265679 0.204733 0.146505 0.046 Uiso 1 1 calc R . . . .
C24 C 0.2174(3) 0.2927(3) 0.1061(3) 0.0360(10) Uani 1 1 d . . . . .
H24 H 0.160845 0.243758 0.074524 0.043 Uiso 1 1 calc R . . . .
C25 C 0.2367(3) 0.3878(3) 0.1088(2) 0.0264(8) Uani 1 1 d . . . . .
H25 H 0.193824 0.403246 0.078421 0.032 Uiso 1 1 calc R . . . .
C27 C 0.1918(3) 0.9295(3) 0.1369(2) 0.0252(8) Uani 1 1 d . . . . .
C28 C 0.0915(3) 0.8819(3) 0.1106(2) 0.0358(9) Uani 1 1 d . . . . .
H28 H 0.047420 0.832871 0.136526 0.043 Uiso 1 1 calc R . . . .
C29 C 0.0552(5) 0.9057(4) 0.0461(3) 0.0544(14) Uani 1 1 d . . . . .
H29 H -0.013779 0.872859 0.028618 0.065 Uiso 1 1 calc R . . . .
C30 C 0.1165(5) 0.9749(5) 0.0080(3) 0.0596(16) Uani 1 1 d . . . . .
H30 H 0.090718 0.990586 -0.035715 0.071 Uiso 1 1 calc R . . . .
C31 C 0.2166(5) 1.0224(4) 0.0330(3) 0.0538(15) Uani 1 1 d . . . . .
H31 H 0.259809 1.070526 0.005860 0.065 Uiso 1 1 calc R . . . .
C32 C 0.2555(4) 1.0004(3) 0.0982(3) 0.0386(10) Uani 1 1 d . . . . .
H32 H 0.324513 1.033647 0.115464 0.046 Uiso 1 1 calc R . . . .
C33 C 0.2816(3) 1.0072(2) 0.2941(2) 0.0231(7) Uani 1 1 d . . . . .
C34 C 0.2400(3) 1.0698(3) 0.2922(3) 0.0335(9) Uani 1 1 d . . . . .
H34 H 0.193905 1.060660 0.249347 0.040 Uiso 1 1 calc R . . . .
C35 C 0.2659(4) 1.1461(3) 0.3531(3) 0.0457(12) Uani 1 1 d . . . . .
H35 H 0.236864 1.188369 0.351769 0.055 Uiso 1 1 calc R . . . .
C36 C 0.3337(4) 1.1602(4) 0.4153(3) 0.0551(14) Uani 1 1 d . . . . .
H36 H 0.350871 1.211755 0.456865 0.066 Uiso 1 1 calc R . . . .
C37 C 0.3763(4) 1.0994(4) 0.4167(3) 0.0535(14) Uani 1 1 d . . . . .
H37 H 0.423549 1.109721 0.459046 0.064 Uiso 1 1 calc R . . . .
C38 C 0.3509(3) 1.0231(3) 0.3567(2) 0.0366(10) Uani 1 1 d . . . . .
H38 H 0.380724 0.981544 0.358321 0.044 Uiso 1 1 calc R . . . .
C39 C -0.0567(2) 0.6838(2) 0.21629(19) 0.0170(6) Uani 1 1 d . . . . .
C40 C -0.1290(3) 0.7151(3) 0.2228(2) 0.0238(7) Uani 1 1 d . . . . .
H40 H -0.123132 0.761356 0.265935 0.029 Uiso 1 1 calc R . . . .
C41 C -0.2106(3) 0.6788(3) 0.1660(2) 0.0335(9) Uani 1 1 d . . . . .
H41 H -0.260364 0.700020 0.170850 0.040 Uiso 1 1 calc R . . . .
C42 C -0.2189(3) 0.6123(3) 0.1030(3) 0.0363(10) Uani 1 1 d . . . . .
H42 H -0.274691 0.587292 0.064814 0.044 Uiso 1 1 calc R . . . .
C43 C -0.1463(3) 0.5817(3) 0.0952(2) 0.0367(10) Uani 1 1 d . . . . .
H43 H -0.151730 0.536552 0.051261 0.044 Uiso 1 1 calc R . . . .
C44 C -0.0655(3) 0.6172(3) 0.1518(2) 0.0274(8) Uani 1 1 d . . . . .
H44 H -0.015791 0.595881 0.146490 0.033 Uiso 1 1 calc R . . . .
C45 C 0.0196(2) 0.7823(2) 0.37479(19) 0.0171(6) Uani 1 1 d . . . . .
C46 C 0.0771(3) 0.8774(3) 0.4065(2) 0.0225(7) Uani 1 1 d . . . . .
H46 H 0.132406 0.915961 0.381320 0.027 Uiso 1 1 calc R . . . .
C47 C 0.0545(3) 0.9168(3) 0.4749(2) 0.0314(9) Uani 1 1 d . . . . .
H47 H 0.094386 0.981818 0.496397 0.038 Uiso 1 1 calc R . . . .
C48 C -0.0259(3) 0.8613(3) 0.5113(2) 0.0292(8) Uani 1 1 d . . . . .
H48 H -0.041927 0.888550 0.557556 0.035 Uiso 1 1 calc R . . . .
C49 C -0.0835(3) 0.7661(3) 0.4811(2) 0.0273(8) Uani 1 1 d . . . . .
H49 H -0.138495 0.727814 0.506620 0.033 Uiso 1 1 calc R . . . .
C50 C -0.0602(3) 0.7270(3) 0.4127(2) 0.0210(7) Uani 1 1 d . . . . .
H50 H -0.099471 0.661607 0.391904 0.025 Uiso 1 1 calc R . . . .
C69 C -0.1319(3) 0.9363(3) 0.2008(3) 0.0402(10) Uani 1 1 d . . . . .
H69A H -0.114573 0.902661 0.156194 0.048 Uiso 1 1 calc R . . . .
H69B H -0.184673 0.888337 0.226136 0.048 Uiso 1 1 calc R . . . .
C70 C -0.0411(4) 0.9960(4) 0.2590(4) 0.0546(14) Uani 1 1 d . . . . .
H70A H -0.059332 0.998890 0.313226 0.066 Uiso 1 1 calc R . . . .
H70B H 0.008434 0.970759 0.255329 0.066 Uiso 1 1 calc R . . . .
C71 C -0.0024(4) 1.0920(4) 0.2331(4) 0.0555(14) Uani 1 1 d . . . . .
H71A H 0.039406 1.096216 0.189553 0.067 Uiso 1 1 calc R . . . .
H71B H 0.036549 1.143976 0.276941 0.067 Uiso 1 1 calc R . . . .
C72 C -0.0971(4) 1.0955(3) 0.2069(3) 0.0498(12) Uani 1 1 d . . . . .
H72A H -0.123361 1.119198 0.251775 0.060 Uiso 1 1 calc R . . . .
H72B H -0.085258 1.137772 0.167096 0.060 Uiso 1 1 calc R . . . .
K1 K -0.22403(5) 0.26979(5) 0.24632(4) 0.02023(15) Uani 1 1 d . . . . .
O1 O -0.02266(18) 0.3565(2) 0.28704(15) 0.0287(6) Uani 1 1 d . . . . .
O2 O -0.09405(19) 0.30054(18) 0.12699(15) 0.0267(5) Uani 1 1 d . . . . .
O3 O -0.25700(19) 0.40812(17) 0.34488(15) 0.0240(5) Uani 1 1 d . . . . .
O4 O -0.3210(2) 0.3629(2) 0.18109(16) 0.0309(6) Uani 1 1 d . . . . .
O5 O -0.27641(18) 0.13013(18) 0.34846(15) 0.0248(5) Uani 1 1 d . . . . .
O6 O -0.3640(2) 0.08551(19) 0.18940(16) 0.0317(6) Uani 1 1 d . . . . .
N1 N -0.1380(2) 0.3271(2) 0.41886(17) 0.0215(6) Uani 1 1 d . . . . .
N2 N -0.3112(2) 0.2113(2) 0.07310(18) 0.0292(7) Uani 1 1 d . . . . .
C51 C -0.0295(3) 0.3829(3) 0.4241(2) 0.0271(8) Uani 1 1 d . . . . .
H51A H -0.000235 0.380067 0.475210 0.032 Uiso 1 1 calc R . . . .
H51B H -0.013159 0.450238 0.422398 0.032 Uiso 1 1 calc R . . . .
C52 C 0.0171(3) 0.3486(3) 0.3597(2) 0.0321(9) Uani 1 1 d . . . . .
H52A H 0.090189 0.387772 0.366669 0.039 Uiso 1 1 calc R . . . .
H52B H 0.002417 0.281576 0.361079 0.039 Uiso 1 1 calc R . . . .
C53 C 0.0420(3) 0.3699(3) 0.2270(2) 0.0317(9) Uani 1 1 d . . . . .
H53A H 0.053683 0.313145 0.214085 0.038 Uiso 1 1 calc R . . . .
H53B H 0.106870 0.425801 0.244797 0.038 Uiso 1 1 calc R . . . .
C54 C -0.0059(3) 0.3851(3) 0.1565(3) 0.0322(9) Uani 1 1 d . . . . .
H54A H -0.022410 0.438609 0.170702 0.039 Uiso 1 1 calc R . . . .
H54B H 0.040722 0.401426 0.115687 0.039 Uiso 1 1 calc R . . . .
C55 C -0.1341(3) 0.3072(3) 0.0534(2) 0.0327(9) Uani 1 1 d . . . . .
H55A H -0.085680 0.314597 0.014463 0.039 Uiso 1 1 calc R . . . .
H55B H -0.146795 0.363682 0.058864 0.039 Uiso 1 1 calc R . . . .
C56 C -0.2294(3) 0.2187(3) 0.0260(2) 0.0337(9) Uani 1 1 d . . . . .
H56A H -0.249561 0.218146 -0.029141 0.040 Uiso 1 1 calc R . . . .
H56B H -0.217691 0.162332 0.027828 0.040 Uiso 1 1 calc R . . . .
C57 C -0.1821(3) 0.3849(3) 0.4588(2) 0.0236(7) Uani 1 1 d . . . . .
H57A H -0.142825 0.418341 0.509831 0.028 Uiso 1 1 calc R . . . .
H57B H -0.250507 0.342260 0.469052 0.028 Uiso 1 1 calc R . . . .
C58 C -0.1855(3) 0.4569(3) 0.4118(2) 0.0234(7) Uani 1 1 d . . . . .
H58A H -0.204356 0.501399 0.444324 0.028 Uiso 1 1 calc R . . . .
H58B H -0.119112 0.494260 0.394875 0.028 Uiso 1 1 calc R . . . .
C59 C -0.2658(3) 0.4731(3) 0.2993(2) 0.0294(8) Uani 1 1 d . . . . .
H59A H -0.203004 0.506933 0.276060 0.035 Uiso 1 1 calc R . . . .
H59B H -0.279046 0.520838 0.332888 0.035 Uiso 1 1 calc R . . . .
C60 C -0.3496(3) 0.4187(3) 0.2358(2) 0.0342(9) Uani 1 1 d . . . . .
H60A H -0.410120 0.377033 0.258299 0.041 Uiso 1 1 calc R . . . .
H60B H -0.364561 0.463410 0.209379 0.041 Uiso 1 1 calc R . . . .
C61 C -0.3982(3) 0.3063(3) 0.1194(2) 0.0381(10) Uani 1 1 d . . . . .
H61A H -0.430555 0.343918 0.101866 0.046 Uiso 1 1 calc R . . . .
H61B H -0.449243 0.249976 0.138112 0.046 Uiso 1 1 calc R . . . .
C62 C -0.3525(3) 0.2749(3) 0.0523(2) 0.0370(10) Uani 1 1 d . . . . .
H62A H -0.403705 0.241450 0.007115 0.044 Uiso 1 1 calc R . . . .
H62B H -0.298865 0.331700 0.036263 0.044 Uiso 1 1 calc R . . . .
C63 C -0.1636(3) 0.2411(3) 0.4547(2) 0.0287(8) Uani 1 1 d . . . . .
H63A H -0.155074 0.258928 0.512330 0.034 Uiso 1 1 calc R . . . .
H63B H -0.117101 0.214379 0.440375 0.034 Uiso 1 1 calc R . . . .
C64 C -0.2684(3) 0.1661(3) 0.4295(2) 0.0298(8) Uani 1 1 d . . . . .
H64A H -0.285339 0.113725 0.460480 0.036 Uiso 1 1 calc R . . . .
H64B H -0.315297 0.193681 0.438503 0.036 Uiso 1 1 calc R . . . .
C65 C -0.3752(3) 0.0609(3) 0.3204(2) 0.0292(8) Uani 1 1 d . . . . .
H65A H -0.420074 0.091447 0.321316 0.035 Uiso 1 1 calc R . . . .
H65B H -0.399035 0.011277 0.354318 0.035 Uiso 1 1 calc R . . . .
C66 C -0.3757(3) 0.0170(3) 0.2386(2) 0.0284(8) Uani 1 1 d . . . . .
H66A H -0.320582 -0.000840 0.235197 0.034 Uiso 1 1 calc R . . . .
H66B H -0.439237 -0.041068 0.222262 0.034 Uiso 1 1 calc R . . . .
C67 C -0.3687(3) 0.0495(3) 0.1085(2) 0.0361(9) Uani 1 1 d . . . . .
H67A H -0.422018 -0.016739 0.095743 0.043 Uiso 1 1 calc R . . . .
H67B H -0.304795 0.049633 0.096961 0.043 Uiso 1 1 calc R . . . .
C68 C -0.3900(3) 0.1122(3) 0.0604(3) 0.0386(10) Uani 1 1 d . . . . .
H68A H -0.398223 0.085192 0.004364 0.046 Uiso 1 1 calc R . . . .
H68B H -0.453488 0.112050 0.073424 0.046 Uiso 1 1 calc R . . . .
C26 C 0.1580(2) 0.8028(2) 0.25403(19) 0.0174(6) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
4 1 23 0.2024
-4 -1 -23 0.2024
-19 18 -1 0.0396
19 -18 -1 0.0831
16 4 -12 0.0551
-16 -4 12 0.0551
-3 12 18 0.2125
3 -12 -18 0.2125
12 -22 8 0.1014
1 19 -12 0.0621
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
S1 Dy1 S2 139.52(2) . . ?
S3 Dy1 S1 95.60(3) . . ?
S3 Dy1 S2 93.21(3) . . ?
S4 Dy1 S1 95.64(3) . . ?
S4 Dy1 S2 101.98(3) . . ?
S4 Dy1 S3 140.88(2) . . ?
C1 Dy1 S1 70.66(8) . . ?
C1 Dy1 S2 69.05(8) . . ?
C1 Dy1 S3 108.29(8) . . ?
C1 Dy1 S4 110.80(8) . . ?
C1 Dy1 C26 176.03(11) . . ?
C26 Dy1 S1 105.75(8) . . ?
C26 Dy1 S2 114.38(8) . . ?
C26 Dy1 S3 69.99(8) . . ?
C26 Dy1 S4 70.90(8) . . ?
P1 S1 Dy1 79.68(3) . . ?
P2 S2 Dy1 79.17(3) . . ?
P3 S3 Dy1 80.07(4) . . ?
P4 S4 Dy1 79.69(3) . . ?
C1 P1 S1 109.00(13) . . ?
C1 P1 C2 117.01(16) . . ?
C1 P1 C8 112.14(17) . . ?
C2 P1 S1 107.80(12) . . ?
C8 P1 S1 109.21(12) . . ?
C8 P1 C2 101.27(15) . . ?
C1 P2 S2 107.51(13) . . ?
C1 P2 C14 114.42(16) . . ?
C1 P2 C20 114.16(17) . . ?
C14 P2 S2 108.25(11) . . ?
C14 P2 C20 103.50(15) . . ?
C20 P2 S2 108.77(12) . . ?
C27 P3 S3 107.89(13) . . ?
C27 P3 C33 102.94(17) . . ?
C33 P3 S3 108.24(12) . . ?
C26 P3 S3 108.39(12) . . ?
C26 P3 C27 115.61(18) . . ?
C26 P3 C33 113.39(17) . . ?
C39 P4 S4 105.86(11) . . ?
C45 P4 S4 107.12(11) . . ?
C45 P4 C39 104.42(15) . . ?
C26 P4 S4 108.94(12) . . ?
C26 P4 C39 114.32(16) . . ?
C26 P4 C45 115.53(16) . . ?
C69 O7 C72 109.4(3) . . ?
P1 C1 Dy1 100.65(16) . . ?
P2 C1 Dy1 101.99(16) . . ?
P2 C1 P1 153.0(2) . . ?
C3 C2 P1 121.5(3) . . ?
C3 C2 C7 118.5(3) . . ?
C7 C2 P1 120.0(3) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C9 C8 P1 121.3(3) . . ?
C13 C8 P1 118.7(3) . . ?
C13 C8 C9 119.8(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(4) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 119.8(4) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 P2 119.2(3) . . ?
C15 C14 C19 119.0(3) . . ?
C19 C14 P2 121.8(3) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(3) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.3(3) . . ?
C18 C19 H19 119.8 . . ?
C21 C20 P2 118.3(3) . . ?
C25 C20 P2 122.5(3) . . ?
C25 C20 C21 119.0(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 120.1(4) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C28 C27 P3 119.6(3) . . ?
C28 C27 C32 119.5(4) . . ?
C32 C27 P3 120.9(3) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(5) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.0(5) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.7(5) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.7(5) . . ?
C32 C31 H31 119.7 . . ?
C27 C32 C31 119.1(5) . . ?
C27 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C34 C33 P3 121.4(3) . . ?
C34 C33 C38 119.0(4) . . ?
C38 C33 P3 119.3(3) . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.1(4) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(4) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(5) . . ?
C38 C37 H37 119.7 . . ?
C33 C38 H38 119.9 . . ?
C37 C38 C33 120.2(4) . . ?
C37 C38 H38 119.9 . . ?
C40 C39 P4 122.6(3) . . ?
C40 C39 C44 119.1(3) . . ?
C44 C39 P4 118.2(3) . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(3) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(4) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.3(4) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.8(4) . . ?
C44 C43 H43 120.1 . . ?
C39 C44 H44 119.8 . . ?
C43 C44 C39 120.5(4) . . ?
C43 C44 H44 119.8 . . ?
C46 C45 P4 119.8(3) . . ?
C50 C45 P4 121.3(3) . . ?
C50 C45 C46 118.9(3) . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.5(3) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 119.9(4) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.4(3) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 120.3 . . ?
C48 C49 C50 119.4(4) . . ?
C50 C49 H49 120.3 . . ?
C45 C50 C49 120.8(3) . . ?
C45 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
O7 C69 H69A 110.3 . . ?
O7 C69 H69B 110.3 . . ?
O7 C69 C70 107.0(4) . . ?
H69A C69 H69B 108.6 . . ?
C70 C69 H69A 110.3 . . ?
C70 C69 H69B 110.3 . . ?
C69 C70 H70A 111.3 . . ?
C69 C70 H70B 111.3 . . ?
H70A C70 H70B 109.2 . . ?
C71 C70 C69 102.2(4) . . ?
C71 C70 H70A 111.3 . . ?
C71 C70 H70B 111.3 . . ?
C70 C71 H71A 111.3 . . ?
C70 C71 H71B 111.3 . . ?
C70 C71 C72 102.2(4) . . ?
H71A C71 H71B 109.2 . . ?
C72 C71 H71A 111.3 . . ?
C72 C71 H71B 111.3 . . ?
O7 C72 C71 105.6(4) . . ?
O7 C72 H72A 110.6 . . ?
O7 C72 H72B 110.6 . . ?
C71 C72 H72A 110.6 . . ?
C71 C72 H72B 110.6 . . ?
H72A C72 H72B 108.8 . . ?
O1 K1 O2 60.70(8) . . ?
O1 K1 O3 94.38(8) . . ?
O1 K1 O4 122.08(9) . . ?
O1 K1 O5 97.49(8) . . ?
O1 K1 O6 134.67(9) . . ?
O1 K1 N1 59.06(8) . . ?
O1 K1 N2 121.12(9) . . ?
O2 K1 O5 128.64(8) . . ?
O2 K1 N1 119.72(8) . . ?
O2 K1 N2 60.45(8) . . ?
O3 K1 O2 127.52(8) . . ?
O3 K1 O5 97.80(7) . . ?
O3 K1 N1 60.20(7) . . ?
O3 K1 N2 119.89(8) . . ?
O4 K1 O2 92.36(8) . . ?
O4 K1 O3 61.04(8) . . ?
O4 K1 O5 134.66(8) . . ?
O4 K1 N1 121.03(8) . . ?
O4 K1 N2 59.08(8) . . ?
O5 K1 N1 59.36(8) . . ?
O5 K1 N2 120.37(8) . . ?
O6 K1 O2 99.85(8) . . ?
O6 K1 O3 126.11(8) . . ?
O6 K1 O4 97.45(9) . . ?
O6 K1 O5 61.33(8) . . ?
O6 K1 N1 120.54(8) . . ?
O6 K1 N2 59.20(9) . . ?
N1 K1 N2 179.73(10) . . ?
C52 O1 K1 120.6(2) . . ?
C52 O1 C53 114.2(3) . . ?
C53 O1 K1 119.0(2) . . ?
C54 O2 K1 106.4(2) . . ?
C54 O2 C55 111.1(3) . . ?
C55 O2 K1 114.8(2) . . ?
C58 O3 K1 115.20(19) . . ?
C59 O3 K1 109.1(2) . . ?
C59 O3 C58 111.5(3) . . ?
C60 O4 K1 115.3(2) . . ?
C60 O4 C61 112.2(3) . . ?
C61 O4 K1 115.7(2) . . ?
C64 O5 K1 115.3(2) . . ?
C65 O5 K1 105.6(2) . . ?
C65 O5 C64 111.6(3) . . ?
C66 O6 K1 115.8(2) . . ?
C66 O6 C67 112.6(3) . . ?
C67 O6 K1 118.3(2) . . ?
C51 N1 K1 109.6(2) . . ?
C51 N1 C57 110.0(3) . . ?
C51 N1 C63 109.9(3) . . ?
C57 N1 K1 107.8(2) . . ?
C63 N1 K1 109.6(2) . . ?
C63 N1 C57 109.9(3) . . ?
C56 N2 K1 107.1(2) . . ?
C56 N2 C62 110.5(3) . . ?
C56 N2 C68 109.9(3) . . ?
C62 N2 K1 110.1(2) . . ?
C62 N2 C68 109.8(3) . . ?
C68 N2 K1 109.4(2) . . ?
N1 C51 H51A 108.9 . . ?
N1 C51 H51B 108.9 . . ?
N1 C51 C52 113.4(3) . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
O1 C52 C51 108.3(3) . . ?
O1 C52 H52A 110.0 . . ?
O1 C52 H52B 110.0 . . ?
C51 C52 H52A 110.0 . . ?
C51 C52 H52B 110.0 . . ?
H52A C52 H52B 108.4 . . ?
O1 C53 H53A 110.1 . . ?
O1 C53 H53B 110.1 . . ?
O1 C53 C54 108.2(3) . . ?
H53A C53 H53B 108.4 . . ?
C54 C53 H53A 110.1 . . ?
C54 C53 H53B 110.1 . . ?
O2 C54 C53 109.4(3) . . ?
O2 C54 H54A 109.8 . . ?
O2 C54 H54B 109.8 . . ?
C53 C54 H54A 109.8 . . ?
C53 C54 H54B 109.8 . . ?
H54A C54 H54B 108.2 . . ?
O2 C55 H55A 109.7 . . ?
O2 C55 H55B 109.7 . . ?
O2 C55 C56 109.6(3) . . ?
H55A C55 H55B 108.2 . . ?
C56 C55 H55A 109.7 . . ?
C56 C55 H55B 109.7 . . ?
N2 C56 C55 113.2(3) . . ?
N2 C56 H56A 108.9 . . ?
N2 C56 H56B 108.9 . . ?
C55 C56 H56A 108.9 . . ?
C55 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
N1 C57 H57A 109.1 . . ?
N1 C57 H57B 109.1 . . ?
N1 C57 C58 112.7(3) . . ?
H57A C57 H57B 107.8 . . ?
C58 C57 H57A 109.1 . . ?
C58 C57 H57B 109.1 . . ?
O3 C58 C57 108.9(3) . . ?
O3 C58 H58A 109.9 . . ?
O3 C58 H58B 109.9 . . ?
C57 C58 H58A 109.9 . . ?
C57 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
O3 C59 H59A 109.9 . . ?
O3 C59 H59B 109.9 . . ?
O3 C59 C60 108.9(3) . . ?
H59A C59 H59B 108.3 . . ?
C60 C59 H59A 109.9 . . ?
C60 C59 H59B 109.9 . . ?
O4 C60 C59 108.5(3) . . ?
O4 C60 H60A 110.0 . . ?
O4 C60 H60B 110.0 . . ?
C59 C60 H60A 110.0 . . ?
C59 C60 H60B 110.0 . . ?
H60A C60 H60B 108.4 . . ?
O4 C61 H61A 110.0 . . ?
O4 C61 H61B 110.0 . . ?
O4 C61 C62 108.3(3) . . ?
H61A C61 H61B 108.4 . . ?
C62 C61 H61A 110.0 . . ?
C62 C61 H61B 110.0 . . ?
N2 C62 C61 112.3(3) . . ?
N2 C62 H62A 109.1 . . ?
N2 C62 H62B 109.1 . . ?
C61 C62 H62A 109.1 . . ?
C61 C62 H62B 109.1 . . ?
H62A C62 H62B 107.9 . . ?
N1 C63 H63A 109.0 . . ?
N1 C63 H63B 109.0 . . ?
N1 C63 C64 112.8(3) . . ?
H63A C63 H63B 107.8 . . ?
C64 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
O5 C64 C63 108.9(3) . . ?
O5 C64 H64A 109.9 . . ?
O5 C64 H64B 109.9 . . ?
C63 C64 H64A 109.9 . . ?
C63 C64 H64B 109.9 . . ?
H64A C64 H64B 108.3 . . ?
O5 C65 H65A 109.9 . . ?
O5 C65 H65B 109.9 . . ?
O5 C65 C66 108.8(3) . . ?
H65A C65 H65B 108.3 . . ?
C66 C65 H65A 109.9 . . ?
C66 C65 H65B 109.9 . . ?
O6 C66 C65 107.5(3) . . ?
O6 C66 H66A 110.2 . . ?
O6 C66 H66B 110.2 . . ?
C65 C66 H66A 110.2 . . ?
C65 C66 H66B 110.2 . . ?
H66A C66 H66B 108.5 . . ?
O6 C67 H67A 110.0 . . ?
O6 C67 H67B 110.0 . . ?
O6 C67 C68 108.3(3) . . ?
H67A C67 H67B 108.4 . . ?
C68 C67 H67A 110.0 . . ?
C68 C67 H67B 110.0 . . ?
N2 C68 C67 113.4(3) . . ?
N2 C68 H68A 108.9 . . ?
N2 C68 H68B 108.9 . . ?
C67 C68 H68A 108.9 . . ?
C67 C68 H68B 108.9 . . ?
H68A C68 H68B 107.7 . . ?
P3 C26 Dy1 101.30(15) . . ?
P3 C26 P4 158.3(2) . . ?
P4 C26 Dy1 100.38(15) . . ?
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 S1 2.8043(9) . ?
Dy1 S2 2.8246(8) . ?
Dy1 S3 2.7919(9) . ?
Dy1 S4 2.7807(8) . ?
Dy1 C1 2.381(4) . ?
Dy1 C26 2.387(3) . ?
S1 P1 2.0276(12) . ?
S2 P2 2.0382(12) . ?
S3 P3 2.0275(12) . ?
S4 P4 2.0392(11) . ?
P1 C1 1.672(3) . ?
P1 C2 1.829(3) . ?
P1 C8 1.826(4) . ?
P2 C1 1.636(3) . ?
P2 C14 1.829(3) . ?
P2 C20 1.836(3) . ?
P3 C27 1.825(4) . ?
P3 C33 1.831(4) . ?
P3 C26 1.647(3) . ?
P4 C39 1.834(3) . ?
P4 C45 1.832(3) . ?
P4 C26 1.655(3) . ?
O7 C69 1.423(5) . ?
O7 C72 1.429(6) . ?
C2 C3 1.378(5) . ?
C2 C7 1.394(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(5) . ?
C8 C13 1.388(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(5) . ?
C14 C19 1.401(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(5) . ?
C20 C25 1.385(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.368(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.400(5) . ?
C25 H25 0.9500 . ?
C27 C28 1.384(6) . ?
C27 C32 1.387(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.352(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.407(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(5) . ?
C33 C38 1.396(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.399(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.376(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.389(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(5) . ?
C39 C44 1.394(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.399(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.376(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.390(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(5) . ?
C45 C50 1.386(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.391(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.377(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.384(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.394(5) . ?
C50 H50 0.9500 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.517(7) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.508(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.509(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
K1 O1 2.741(3) . ?
K1 O2 2.837(3) . ?
K1 O3 2.834(3) . ?
K1 O4 2.796(3) . ?
K1 O5 2.869(3) . ?
K1 O6 2.763(3) . ?
K1 N1 3.072(3) . ?
K1 N2 3.086(3) . ?
O1 C52 1.419(5) . ?
O1 C53 1.422(5) . ?
O2 C54 1.424(5) . ?
O2 C55 1.427(5) . ?
O3 C58 1.432(4) . ?
O3 C59 1.424(4) . ?
O4 C60 1.420(5) . ?
O4 C61 1.431(5) . ?
O5 C64 1.425(4) . ?
O5 C65 1.423(4) . ?
O6 C66 1.421(5) . ?
O6 C67 1.431(5) . ?
N1 C51 1.468(5) . ?
N1 C57 1.472(4) . ?
N1 C63 1.471(5) . ?
N2 C56 1.470(5) . ?
N2 C62 1.471(5) . ?
N2 C68 1.475(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.507(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.498(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.503(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.503(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.499(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.511(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.503(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.495(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.504(6) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
loop_
_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
4.0010 1.0088 23.0144 0.1006 -0.0250 1.0077
-4.0010 -1.0088 -23.0144 -0.1006 0.0250 -1.0077
-19.0020 17.9972 -0.9948 -0.9064 0.4328 0.0008
19.0021 -17.9982 -1.0066 0.9133 -0.4186 -0.0824
16.0049 3.9826 -12.0146 0.7629 0.6398 -0.2094
-16.0049 -3.9826 12.0146 -0.7629 -0.6398 0.2094
-2.9990 12.0024 18.0128 -0.2275 0.3755 0.8910
2.9990 -12.0024 -18.0128 0.2275 -0.3755 -0.8910
11.9995 -21.9871 8.0025 0.5718 -0.8324 0.1252
1.0034 18.9802 -12.0100 0.0428 1.0135 -0.1636
