#------------------------------------------------------------------------------
#$Date: 2019-11-17 15:36:00 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230919 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/04/7230466.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_7230466
loop_
_publ_author_name
'Krylov, D. S.'
'Liu, F.'
'Brandenburg, A.'
'Spree, L.'
'Bon, V.'
'Kaskel, S.'
'Wolter, A. U. B.'
'Büchner, B'
'Avdoshenko, S. M.'
'Popov, A. A.'
_publ_section_title
;
 Magnetization relaxation in the single-ion magnet
 DySc₂N@C₈₀: quantum tunneling, magnetic dilution,
 and unconventional temperature dependence.
;
_journal_issue                   17
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              11656
_journal_page_last               11672
_journal_paper_doi               10.1039/c8cp01608a
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         ;DySc2NC80/Ni(OEP)/C6H6;
_chemical_formula_sum            'C125 H53 Dy N5 Ni Sc2'
_chemical_formula_weight         1935.85
_chemical_name_common            ;DySc2N@Ih(7)-C80/Ni(OEP)/2(C6H6);
_chemical_name_systematic        'DySc2N@Ih(7)-C80/Ni(OEP in C2/c'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-11-26 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.46(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.190(5)
_cell_length_b                   15.050(3)
_cell_length_c                   39.490(8)
_cell_measurement_reflns_used    110455
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.520
_cell_measurement_theta_min      1.306
_cell_volume                     14903(5)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  MAR225CCD
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.896
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            110455
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        32.520
_diffrn_reflns_theta_max         35.592
_diffrn_reflns_theta_min         1.306
_diffrn_source                   'BESSY BL MX-14.3'
_exptl_absorpt_coefficient_mu    2.688
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       block
_exptl_crystal_F_000             7792
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.104
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1239
_refine_ls_number_reflns         16413
_refine_ls_number_restraints     1210
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.1702
_refine_ls_R_factor_gt           0.1131
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1903P)²+287.8477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3181
_refine_ls_wR_factor_ref         0.3667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9234
_reflns_number_total             16413
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cp01608a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7230466--7230467.cif.'
_cod_database_code               7230466
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1A Dy 0.76368(3) 0.49944(4) 0.31976(2) 0.0417(3) Uani 0.948(4) 1 d . U P A 1
Sc1 Sc 0.65756(9) 0.60056(14) 0.36046(5) 0.0460(6) Uani 1 1 d . . . A 1
Sc2 Sc 0.66287(9) 0.38207(14) 0.35946(5) 0.0467(6) Uani 1 1 d . . . A 1
N1 N 0.6964(2) 0.4949(3) 0.34715(15) 0.0075(11) Uani 1 1 d . . . A 1
Dy1B Dy 0.7457(5) 0.4943(5) 0.3068(3) 0.015(3) Uiso 0.052(4) 1 d . . P A 2
C1A C 0.5927(6) 0.5270(10) 0.4101(4) 0.058(2) Uani 1 1 d . U . A 1
C2A C 0.6236(6) 0.5963(10) 0.4211(3) 0.061(2) Uani 1 1 d . U . A 1
C3A C 0.6120(6) 0.6801(9) 0.3945(4) 0.066(2) Uani 1 1 d . U . A 1
C4A C 0.5703(5) 0.6391(10) 0.3685(4) 0.065(2) Uani 1 1 d . U . A 1
C5A C 0.5600(5) 0.5588(10) 0.3772(4) 0.060(2) Uani 1 1 d . U . A 1
C6A C 0.5449(4) 0.4887(7) 0.3542(3) 0.046(2) Uani 1 1 d D U . A 1
C7A C 0.5411(4) 0.5050(6) 0.3201(3) 0.048(2) Uani 1 1 d D U . A 1
C8A C 0.5582(5) 0.5927(9) 0.3076(3) 0.058(2) Uani 1 1 d . U . A 1
C9A C 0.5725(5) 0.6612(8) 0.3349(4) 0.057(2) Uani 1 1 d . U . A 1
C10A C 0.6134(6) 0.7220(9) 0.3284(4) 0.073(3) Uani 1 1 d . U . A 1
C11A C 0.6388(6) 0.7149(8) 0.2961(3) 0.062(2) Uani 1 1 d . U . A 1
C12A C 0.6230(5) 0.6479(8) 0.2718(3) 0.058(2) Uani 1 1 d . U . A 1
C13A C 0.5806(5) 0.5832(9) 0.2780(3) 0.065(2) Uani 1 1 d . U . A 1
C14A C 0.5822(7) 0.4976(8) 0.2673(4) 0.066(3) Uani 1 1 d . U . A 1
C15A C 0.6226(5) 0.4630(9) 0.2522(3) 0.075(3) Uani 1 1 d D U . A 1
C16A C 0.6583(6) 0.5145(7) 0.2431(3) 0.065(2) Uani 1 1 d D U . A 1
C17A C 0.6606(7) 0.6138(10) 0.2529(3) 0.067(2) Uani 1 1 d . U . A 1
C18A C 0.7122(7) 0.6351(10) 0.2572(3) 0.071(2) Uani 1 1 d . U . A 1
C19A C 0.7460(7) 0.5636(10) 0.2503(3) 0.069(2) Uani 1 1 d . U . A 1
C20A C 0.7154(6) 0.4880(8) 0.2424(3) 0.068(2) Uani 1 1 d D U . A 1
C21A C 0.7288(5) 0.4031(9) 0.2515(3) 0.073(2) Uani 1 1 d D U . A 1
C22A C 0.7812(5) 0.3869(9) 0.2675(3) 0.075(3) Uani 1 1 d D U . A 1
C23A C 0.8189(5) 0.4569(9) 0.2761(3) 0.073(2) Uani 1 1 d D U . A 1
C24A C 0.8016(7) 0.5501(12) 0.2685(4) 0.077(3) Uani 1 1 d . U . A 1
C25A C 0.8175(7) 0.6169(12) 0.2918(4) 0.080(3) Uani 1 1 d . U . A 1
C26A C 0.8493(5) 0.5869(11) 0.3207(4) 0.069(2) Uani 1 1 d . U . A 1
C27A C 0.8648(5) 0.4973(8) 0.3340(4) 0.059(2) Uani 1 1 d . U . A 1
C28A C 0.8495(5) 0.4328(9) 0.3093(3) 0.074(3) Uani 1 1 d D U . A 1
C29A C 0.8304(5) 0.3485(8) 0.3199(3) 0.075(3) Uani 1 1 d D U . A 1
C30A C 0.8313(5) 0.3316(9) 0.3528(4) 0.065(2) Uani 1 1 d . U . A 1
C31A C 0.8464(5) 0.3933(10) 0.3809(4) 0.064(2) Uani 1 1 d . U . A 1
C32A C 0.8645(4) 0.4854(9) 0.3696(4) 0.057(2) Uani 1 1 d . U . A 1
C33A C 0.8506(5) 0.5428(10) 0.3926(4) 0.076(3) Uani 1 1 d D U . A 1
C34A C 0.8240(6) 0.4906(7) 0.4218(4) 0.070(3) Uani 1 1 d D U . A 1
C35A C 0.8242(5) 0.4014(9) 0.4112(4) 0.065(2) Uani 1 1 d . U . A 1
C36A C 0.7835(5) 0.3413(8) 0.4167(3) 0.051(2) Uani 1 1 d . U . A 1
C37A C 0.7436(6) 0.3731(9) 0.4359(3) 0.062(2) Uani 1 1 d . U . A 1
C38A C 0.7500(5) 0.4718(7) 0.4467(3) 0.063(2) Uani 1 1 d D U . A 1
C39A C 0.7851(4) 0.5250(8) 0.4361(3) 0.074(3) Uani 1 1 d D U . A 1
C40A C 0.7700(4) 0.6246(7) 0.4286(3) 0.072(3) Uani 1 1 d D U . A 1
C41A C 0.7178(5) 0.6491(7) 0.4304(3) 0.066(2) Uani 1 1 d D U . A 1
C42A C 0.6754(4) 0.5839(9) 0.4382(3) 0.061(2) Uani 1 1 d D U . A 1
C43A C 0.6888(5) 0.4993(7) 0.4467(3) 0.055(2) Uani 1 1 d D U . A 1
C44A C 0.6597(6) 0.4253(9) 0.4383(3) 0.058(2) Uani 1 1 d . U . A 1
C45A C 0.6082(6) 0.4364(10) 0.4177(3) 0.061(2) Uani 1 1 d . U . A 1
C46A C 0.5887(6) 0.3675(10) 0.3944(4) 0.068(2) Uani 1 1 d . U . A 1
C47A C 0.6170(6) 0.2925(9) 0.3908(4) 0.064(2) Uani 1 1 d . U . A 1
C48A C 0.6760(6) 0.2832(8) 0.4075(4) 0.065(2) Uani 1 1 d . U . A 1
C49A C 0.6940(7) 0.3496(9) 0.4309(3) 0.066(2) Uani 1 1 d . U . A 1
C50A C 0.7648(6) 0.2749(8) 0.3930(3) 0.057(2) Uani 1 1 d . U . A 1
C51A C 0.7095(6) 0.2483(8) 0.3892(4) 0.062(2) Uani 1 1 d . U . A 1
C52A C 0.6982(6) 0.2216(8) 0.3508(4) 0.068(2) Uani 1 1 d . U . A 1
C53A C 0.7494(6) 0.2371(8) 0.3380(4) 0.071(2) Uani 1 1 d . U . A 1
C54A C 0.7880(6) 0.2661(9) 0.3612(4) 0.070(2) Uani 1 1 d . U . A 1
C55A C 0.7426(7) 0.2635(10) 0.3004(4) 0.079(3) Uani 1 1 d . U . A 1
C56A C 0.7870(5) 0.3184(8) 0.2947(3) 0.072(2) Uani 1 1 d D U . A 1
C57A C 0.6988(5) 0.2749(8) 0.2855(3) 0.071(3) Uani 1 1 d D U . A 1
C58A C 0.6877(5) 0.3403(7) 0.2591(3) 0.069(2) Uani 1 1 d D U . A 1
C59A C 0.6356(4) 0.3675(7) 0.2597(3) 0.073(3) Uani 1 1 d D U . A 1
C60A C 0.6115(4) 0.3210(8) 0.2847(2) 0.075(3) Uani 1 1 d D U . A 1
C61A C 0.6490(4) 0.2616(7) 0.3000(3) 0.070(3) Uani 1 1 d D U . A 1
C62A C 0.5706(5) 0.3605(7) 0.3068(3) 0.074(3) Uani 1 1 d D U . A 1
C63A C 0.5555(5) 0.4410(9) 0.2964(3) 0.067(2) Uani 1 1 d D U . A 1
C64A C 0.5705(4) 0.3349(7) 0.3404(3) 0.062(2) Uani 1 1 d D U . A 1
C65A C 0.5601(4) 0.3976(8) 0.3659(3) 0.056(2) Uani 1 1 d D U . A 1
C66A C 0.6081(5) 0.2650(8) 0.3553(3) 0.072(2) Uani 1 1 d D U . A 1
C67A C 0.6490(5) 0.2347(7) 0.3366(3) 0.069(2) Uani 1 1 d D U . A 1
C68A C 0.8340(4) 0.6212(8) 0.3838(3) 0.077(3) Uani 1 1 d D U . A 1
C69A C 0.7936(5) 0.6679(7) 0.4052(3) 0.073(3) Uani 1 1 d D U . A 1
C70A C 0.7578(4) 0.7246(7) 0.3899(3) 0.066(2) Uani 1 1 d D U . A 1
C71A C 0.7546(4) 0.7466(7) 0.3527(3) 0.073(3) Uani 1 1 d D U . A 1
C72A C 0.7936(6) 0.7095(9) 0.3332(3) 0.078(3) Uani 1 1 d D U . A 1
C73A C 0.8354(4) 0.6498(8) 0.3497(3) 0.069(2) Uani 1 1 d D U . A 1
C74A C 0.7047(5) 0.7163(8) 0.4048(3) 0.069(2) Uani 1 1 d D U . A 1
C75A C 0.6590(5) 0.7305(9) 0.3875(3) 0.078(3) Uani 1 1 d D U . A 1
C76A C 0.6556(5) 0.7563(8) 0.3506(4) 0.073(3) Uani 1 1 d D U . A 1
C77A C 0.7055(6) 0.7658(8) 0.3360(3) 0.073(3) Uani 1 1 d D U . A 1
C78A C 0.6952(7) 0.7366(8) 0.2987(4) 0.069(2) Uani 1 1 d . U . A 1
C79A C 0.7276(7) 0.6998(9) 0.2825(4) 0.069(2) Uani 1 1 d . U . A 1
C80A C 0.7847(6) 0.6842(9) 0.2978(4) 0.069(2) Uani 1 1 d . U . A 1
Ni1P Ni 0.51838(3) 0.49869(5) 0.45895(2) 0.0019(2) Uani 1 1 d . U . B 1
N1P N 0.5763(2) 0.4999(3) 0.49570(14) 0.0046(9) Uani 1 1 d . U . B 1
N2P N 0.5197(2) 0.3676(4) 0.45900(13) 0.0053(10) Uani 1 1 d . U . B 1
N3P N 0.4631(2) 0.4970(3) 0.42055(14) 0.0055(10) Uani 1 1 d . U . B 1
N4P N 0.5192(2) 0.6295(4) 0.45732(13) 0.0045(10) Uani 1 1 d . U . B 1
C1P C 0.6025(3) 0.4287(4) 0.51117(15) 0.0054(11) Uani 1 1 d . U . B 1
C2P C 0.6459(3) 0.4578(5) 0.53567(16) 0.0061(11) Uani 1 1 d . U . B 1
C3P C 0.6456(3) 0.5474(4) 0.53533(16) 0.0067(11) Uani 1 1 d . U . B 1
C4P C 0.6024(3) 0.5733(4) 0.51049(15) 0.0052(11) Uani 1 1 d . U . B 1
C5P C 0.5906(3) 0.6607(4) 0.50242(16) 0.0057(11) Uani 1 1 d . U . B 1
H5P H 0.609761 0.704903 0.514669 0.007 Uiso 1 1 calc R U . B 1
C6P C 0.5520(3) 0.6860(4) 0.47712(16) 0.0056(11) Uani 1 1 d . U . B 1
C7P C 0.5424(3) 0.7781(4) 0.46795(17) 0.0083(11) Uani 1 1 d . U . B 1
C8P C 0.5030(3) 0.7765(4) 0.44166(18) 0.0096(11) Uani 1 1 d . U . B 1
C9P C 0.4887(3) 0.6845(4) 0.43592(16) 0.0061(11) Uani 1 1 d . U . B 1
C10P C 0.4510(3) 0.6563(4) 0.41052(16) 0.0077(12) Uani 1 1 d . U . B 1
H10P H 0.431793 0.699223 0.397635 0.009 Uiso 1 1 calc R U . B 1
C11P C 0.4402(3) 0.5682(5) 0.40313(16) 0.0077(11) Uani 1 1 d . U . B 1
C12P C 0.4043(3) 0.5397(5) 0.37434(17) 0.0114(12) Uani 1 1 d . U . B 1
C13P C 0.4036(3) 0.4500(5) 0.37500(17) 0.0115(12) Uani 1 1 d . U . B 1
C14P C 0.4405(3) 0.4239(5) 0.40418(16) 0.0081(11) Uani 1 1 d . U . B 1
C15P C 0.4508(3) 0.3369(4) 0.41244(17) 0.0087(12) Uani 1 1 d . U . B 1
H15P H 0.431238 0.293207 0.400165 0.010 Uiso 1 1 calc R U . B 1
C16P C 0.4891(3) 0.3101(4) 0.43817(17) 0.0087(11) Uani 1 1 d . U . B 1
C17P C 0.5026(3) 0.2194(4) 0.44535(18) 0.0112(11) Uani 1 1 d . U . B 1
C18P C 0.5423(3) 0.2200(4) 0.47151(17) 0.0098(11) Uani 1 1 d . U . B 1
C19P C 0.5519(3) 0.3125(4) 0.47921(16) 0.0062(11) Uani 1 1 d . U . B 1
C20P C 0.5911(3) 0.3414(4) 0.50424(15) 0.0050(11) Uani 1 1 d . U . B 1
H20P H 0.610631 0.298483 0.516981 0.006 Uiso 1 1 calc R U . B 1
C21P C 0.6845(3) 0.3961(5) 0.55477(16) 0.0095(13) Uani 1 1 d . U . B 1
H21A H 0.665580 0.344191 0.561860 0.011 Uiso 1 1 calc R U . B 1
H21B H 0.700640 0.425601 0.575030 0.011 Uiso 1 1 calc R U . B 1
C22P C 0.7286(3) 0.3666(6) 0.53253(19) 0.0196(16) Uani 1 1 d . U . B 1
H22A H 0.752796 0.327123 0.545325 0.029 Uiso 1 1 calc R U . B 1
H22B H 0.712696 0.336574 0.512648 0.029 Uiso 1 1 calc R U . B 1
H22C H 0.747710 0.417875 0.525800 0.029 Uiso 1 1 calc R U . B 1
C23P C 0.6833(3) 0.6110(5) 0.55361(17) 0.0109(13) Uani 1 1 d . U . B 1
H23A H 0.699574 0.583430 0.574243 0.013 Uiso 1 1 calc R U . B 1
H23B H 0.663847 0.663040 0.560050 0.013 Uiso 1 1 calc R U . B 1
C24P C 0.7270(3) 0.6396(6) 0.5313(2) 0.0200(16) Uani 1 1 d . U . B 1
H24A H 0.750736 0.680523 0.543730 0.030 Uiso 1 1 calc R U . B 1
H24B H 0.746646 0.588242 0.525252 0.030 Uiso 1 1 calc R U . B 1
H24C H 0.710962 0.667755 0.511077 0.030 Uiso 1 1 calc R U . B 1
C25P C 0.5724(3) 0.8557(5) 0.4835(2) 0.0140(13) Uani 1 1 d . U . B 1
H25A H 0.576014 0.848944 0.508061 0.017 Uiso 1 1 calc R U . B 1
H25B H 0.552089 0.909419 0.478097 0.017 Uiso 1 1 calc R U . B 1
C26P C 0.6279(3) 0.8660(6) 0.4713(2) 0.0224(17) Uani 1 1 d . U . B 1
H26A H 0.645382 0.916695 0.482055 0.034 Uiso 1 1 calc R U . B 1
H26B H 0.648603 0.813578 0.477021 0.034 Uiso 1 1 calc R U . B 1
H26C H 0.624670 0.874072 0.447047 0.034 Uiso 1 1 calc R U . B 1
C27P C 0.4786(3) 0.8526(5) 0.4212(2) 0.0149(14) Uani 1 1 d . U . B 1
H27A H 0.485668 0.907365 0.433776 0.018 Uiso 1 1 calc R U . B 1
H27B H 0.440206 0.844485 0.418026 0.018 Uiso 1 1 calc R U . B 1
C28P C 0.5004(3) 0.8609(5) 0.3859(2) 0.0235(18) Uani 1 1 d . U . B 1
H28A H 0.483613 0.910323 0.373799 0.035 Uiso 1 1 calc R U . B 1
H28B H 0.538235 0.870203 0.388910 0.035 Uiso 1 1 calc R U . B 1
H28C H 0.492780 0.807332 0.373162 0.035 Uiso 1 1 calc R U . B 1
C29P C 0.3764(3) 0.6011(5) 0.34886(18) 0.0159(14) Uani 1 1 d . U . B 1
H29A H 0.360353 0.649133 0.360730 0.019 Uiso 1 1 calc R U . B 1
H29B H 0.347991 0.569145 0.335784 0.019 Uiso 1 1 calc R U . B 1
C30P C 0.4142(3) 0.6406(5) 0.32440(19) 0.0220(17) Uani 1 1 d . U . B 1
H30A H 0.394548 0.679600 0.308557 0.033 Uiso 1 1 calc R U . B 1
H30B H 0.442015 0.673482 0.337168 0.033 Uiso 1 1 calc R U . B 1
H30C H 0.429654 0.593504 0.312225 0.033 Uiso 1 1 calc R U . B 1
C31P C 0.3767(3) 0.3859(5) 0.35022(19) 0.0170(14) Uani 1 1 d . U . B 1
H31A H 0.347706 0.416137 0.336974 0.020 Uiso 1 1 calc R U . B 1
H31B H 0.361364 0.338360 0.362690 0.020 Uiso 1 1 calc R U . B 1
C32P C 0.4140(3) 0.3455(5) 0.3259(2) 0.0231(18) Uani 1 1 d . U . B 1
H32A H 0.394233 0.304985 0.310656 0.035 Uiso 1 1 calc R U . B 1
H32B H 0.428655 0.391936 0.312963 0.035 Uiso 1 1 calc R U . B 1
H32C H 0.442325 0.314092 0.338701 0.035 Uiso 1 1 calc R U . B 1
C33P C 0.4779(3) 0.1412(5) 0.4263(2) 0.0177(14) Uani 1 1 d . U . B 1
H33A H 0.439553 0.149522 0.423108 0.021 Uiso 1 1 calc R U . B 1
H33B H 0.484903 0.088044 0.439875 0.021 Uiso 1 1 calc R U . B 1
C34P C 0.4989(4) 0.1274(6) 0.3914(2) 0.0276(19) Uani 1 1 d . U . B 1
H34A H 0.481684 0.076684 0.380462 0.041 Uiso 1 1 calc R U . B 1
H34B H 0.491307 0.179212 0.377616 0.041 Uiso 1 1 calc R U . B 1
H34C H 0.536676 0.117709 0.394390 0.041 Uiso 1 1 calc R U . B 1
C35P C 0.5723(3) 0.1438(5) 0.48874(19) 0.0152(14) Uani 1 1 d . U . B 1
H35A H 0.551591 0.089858 0.484776 0.018 Uiso 1 1 calc R U . B 1
H35B H 0.576623 0.154454 0.513071 0.018 Uiso 1 1 calc R U . B 1
C36P C 0.6273(3) 0.1302(6) 0.4761(2) 0.0242(18) Uani 1 1 d . U . B 1
H36A H 0.644783 0.080835 0.487888 0.036 Uiso 1 1 calc R U . B 1
H36B H 0.623329 0.118259 0.452134 0.036 Uiso 1 1 calc R U . B 1
H36C H 0.648364 0.182860 0.480432 0.036 Uiso 1 1 calc R U . B 1
C1S C 0.6176(5) 0.9986(7) 0.3481(3) 0.045(3) Uani 1 1 d . . . C 1
H1S H 0.581080 1.000302 0.341979 0.054 Uiso 1 1 calc R U . C 1
C2S C 0.6541(5) 0.9969(7) 0.3227(3) 0.046(3) Uani 1 1 d . . . C 1
H2S H 0.641500 0.997872 0.299745 0.055 Uiso 1 1 calc R U . C 1
C3S C 0.7087(5) 0.9939(5) 0.3323(2) 0.032(2) Uani 1 1 d . . . C 1
H3S H 0.732773 0.991633 0.315892 0.039 Uiso 1 1 calc R U . C 1
C4S C 0.7265(4) 0.9942(6) 0.3658(3) 0.030(2) Uani 1 1 d . . . C 1
H4S H 0.762966 0.993486 0.372195 0.035 Uiso 1 1 calc R U . C 1
C5S C 0.6908(4) 0.9956(5) 0.3912(2) 0.027(2) Uani 1 1 d . . . C 1
H5S H 0.703602 0.995117 0.414116 0.033 Uiso 1 1 calc R U . C 1
C6S C 0.6370(5) 0.9977(6) 0.3817(3) 0.034(2) Uani 1 1 d . . . C 1
H6S H 0.613264 0.998586 0.398377 0.041 Uiso 1 1 calc R U . C 1
C12S C 0.9737(7) 0.3523(14) 0.2803(6) 0.040(3) Uani 0.5 1 d . U P . .
H12S H 0.956362 0.341586 0.299701 0.048 Uiso 0.5 1 calc R U P . .
C21S C 0.9745(7) 0.6375(15) 0.2814(7) 0.046(4) Uani 0.5 1 d . U P . .
H21S H 0.958215 0.647266 0.301202 0.055 Uiso 0.5 1 calc R U P . .
C13S C 1.0284(7) 0.3634(14) 0.2821(6) 0.041(4) Uani 0.5 1 d . U P . .
H13S H 1.048284 0.374159 0.302746 0.049 Uiso 0.5 1 calc R U P . .
C23S C 1.0294(8) 0.6263(15) 0.2814(7) 0.047(4) Uani 0.5 1 d . U P . .
H23S H 1.050429 0.614705 0.301591 0.057 Uiso 0.5 1 calc R U P . .
C22S C 0.9469(8) 0.6333(15) 0.2508(7) 0.047(4) Uani 0.5 1 d . U P . .
H22S H 0.909876 0.634843 0.249950 0.057 Uiso 0.5 1 calc R U P . .
C11S C 0.9465(7) 0.3578(14) 0.2492(6) 0.041(4) Uani 0.5 1 d . U P . .
H11S H 0.909473 0.357993 0.247893 0.049 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0110 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3460 0.5980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.2510 1.6960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.3850 6.5330 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Dy1A C23A 155.9(4) . .
N1 Dy1A C24A 146.8(5) . .
C23A Dy1A C24A 35.8(5) . .
N1 Dy1A C28A 147.4(4) . .
C23A Dy1A C28A 36.0(3) . .
C24A Dy1A C28A 64.4(5) . .
N1 Dy1A C26A 137.8(4) . .
C23A Dy1A C26A 66.3(5) . .
C24A Dy1A C26A 56.5(5) . .
C28A Dy1A C26A 56.6(5) . .
N1 Dy1A C25A 137.5(4) . .
C23A Dy1A C25A 60.3(5) . .
C24A Dy1A C25A 32.5(5) . .
C28A Dy1A C25A 72.3(5) . .
C26A Dy1A C25A 32.2(5) . .
N1 Dy1A C27A 136.4(4) . .
C23A Dy1A C27A 61.5(5) . .
C24A Dy1A C27A 74.1(6) . .
C28A Dy1A C27A 32.4(4) . .
C26A Dy1A C27A 34.0(4) . .
C25A Dy1A C27A 62.8(5) . .
N1 Dy1A C22A 124.4(3) . .
C23A Dy1A C22A 31.6(3) . .
C24A Dy1A C22A 57.6(5) . .
C28A Dy1A C22A 54.0(4) . .
C26A Dy1A C22A 97.8(5) . .
C25A Dy1A C22A 88.4(5) . .
C27A Dy1A C22A 85.9(4) . .
N1 Dy1A C29A 118.9(3) . .
C23A Dy1A C29A 53.3(4) . .
C24A Dy1A C29A 88.5(5) . .
C28A Dy1A C29A 30.5(3) . .
C26A Dy1A C29A 85.0(5) . .
C25A Dy1A C29A 102.6(5) . .
C27A Dy1A C29A 53.8(4) . .
C22A Dy1A C29A 50.6(3) . .
N1 Dy1A C19A 116.1(4) . .
C23A Dy1A C19A 57.1(5) . .
C24A Dy1A C19A 31.7(5) . .
C28A Dy1A C19A 92.0(5) . .
C26A Dy1A C19A 84.0(5) . .
C25A Dy1A C19A 53.0(5) . .
C27A Dy1A C19A 105.8(5) . .
C22A Dy1A C19A 61.0(4) . .
C29A Dy1A C19A 107.9(4) . .
N1 Dy1A C80A 110.8(3) . .
C23A Dy1A C80A 84.8(4) . .
C24A Dy1A C80A 51.1(5) . .
C28A Dy1A C80A 98.6(4) . .
C26A Dy1A C80A 48.8(5) . .
C25A Dy1A C80A 26.7(5) . .
C27A Dy1A C80A 82.8(4) . .
C22A Dy1A C80A 108.2(4) . .
C29A Dy1A C80A 129.1(4) . .
C19A Dy1A C80A 55.2(4) . .
N1 Dy1A C56A 109.7(3) . .
C23A Dy1A C56A 51.1(4) . .
C24A Dy1A C56A 84.5(5) . .
C28A Dy1A C56A 50.6(4) . .
C26A Dy1A C56A 106.7(4) . .
C25A Dy1A C56A 111.2(5) . .
C27A Dy1A C56A 80.7(4) . .
C22A Dy1A C56A 29.8(3) . .
C29A Dy1A C56A 29.4(3) . .
C19A Dy1A C56A 90.4(4) . .
C80A Dy1A C56A 135.4(4) . .
N1 Sc1 C3A 154.8(5) . .
N1 Sc1 C75A 148.6(4) . .
C3A Sc1 C75A 38.4(5) . .
N1 Sc1 C4A 137.8(4) . .
C3A Sc1 C4A 39.3(5) . .
C75A Sc1 C4A 71.8(5) . .
N1 Sc1 C76A 139.3(4) . .
C3A Sc1 C76A 63.9(5) . .
C75A Sc1 C76A 37.9(5) . .
C4A Sc1 C76A 76.7(5) . .
N1 Sc1 C10A 133.1(4) . .
C3A Sc1 C10A 70.8(6) . .
C75A Sc1 C10A 64.9(5) . .
C4A Sc1 C10A 59.5(6) . .
C76A Sc1 C10A 34.1(5) . .
N1 Sc1 C9A 128.9(4) . .
C3A Sc1 C9A 64.2(5) . .
C75A Sc1 C9A 81.1(5) . .
C4A Sc1 C9A 33.3(5) . .
C76A Sc1 C9A 64.0(4) . .
C10A Sc1 C9A 33.8(5) . .
N1 Sc1 C2A 116.0(4) . .
C3A Sc1 C2A 38.8(5) . .
C75A Sc1 C2A 64.9(5) . .
C4A Sc1 C2A 59.0(5) . .
C76A Sc1 C2A 99.8(5) . .
C10A Sc1 C2A 108.8(5) . .
C9A Sc1 C2A 92.2(5) . .
N1 Sc1 C74A 120.1(3) . .
C3A Sc1 C74A 58.0(5) . .
C75A Sc1 C74A 29.1(4) . .
C4A Sc1 C74A 96.6(5) . .
C76A Sc1 C74A 57.6(4) . .
C10A Sc1 C74A 90.3(5) . .
C9A Sc1 C74A 110.1(4) . .
C2A Sc1 C74A 65.1(4) . .
N1 Sc1 C5A 111.6(4) . .
C3A Sc1 C5A 55.5(5) . .
C75A Sc1 C5A 93.5(4) . .
C4A Sc1 C5A 28.8(4) . .
C76A Sc1 C5A 105.4(4) . .
C10A Sc1 C5A 85.4(5) . .
C9A Sc1 C5A 53.4(5) . .
C2A Sc1 C5A 51.8(4) . .
C74A Sc1 C5A 110.6(4) . .
N1 Sc1 Sc2 33.53(18) . .
C3A Sc1 Sc2 125.0(4) . .
C75A Sc1 Sc2 152.2(4) . .
C4A Sc1 Sc2 106.9(4) . .
C76A Sc1 Sc2 169.8(4) . .
C10A Sc1 Sc2 139.6(4) . .
C9A Sc1 Sc2 113.7(3) . .
C2A Sc1 Sc2 90.2(3) . .
C74A Sc1 Sc2 130.1(3) . .
C5A Sc1 Sc2 78.9(3) . .
N1 Sc1 Dy1A 28.99(17) . .
C3A Sc1 Dy1A 163.3(4) . .
C75A Sc1 Dy1A 127.5(3) . .
C4A Sc1 Dy1A 157.3(4) . .
C76A Sc1 Dy1A 110.5(4) . .
C10A Sc1 Dy1A 114.1(4) . .
C9A Sc1 Dy1A 129.2(4) . .
C2A Sc1 Dy1A 136.2(3) . .
C74A Sc1 Dy1A 105.5(3) . .
C5A Sc1 Dy1A 138.7(3) . .
Sc2 Sc1 Dy1A 62.48(5) . .
N1 Sc2 C47A 155.9(4) . .
N1 Sc2 C66A 159.1(4) . .
C47A Sc2 C66A 38.2(5) . .
N1 Sc2 C48A 134.0(4) . .
C47A Sc2 C48A 39.5(5) . .
C66A Sc2 C48A 67.0(5) . .
N1 Sc2 C67A 138.5(4) . .
C47A Sc2 C67A 65.5(5) . .
C66A Sc2 C67A 34.8(4) . .
C48A Sc2 C67A 74.3(5) . .
N1 Sc2 C46A 125.8(4) . .
C47A Sc2 C46A 33.3(5) . .
C66A Sc2 C46A 57.9(5) . .
C48A Sc2 C46A 63.5(5) . .
C67A Sc2 C46A 92.1(5) . .
N1 Sc2 C64A 125.6(3) . .
C47A Sc2 C64A 58.2(5) . .
C66A Sc2 C64A 36.6(4) . .
C48A Sc2 C64A 96.7(4) . .
C67A Sc2 C64A 61.6(4) . .
C46A Sc2 C64A 53.0(4) . .
N1 Sc2 C51A 126.8(4) . .
C47A Sc2 C51A 60.6(5) . .
C66A Sc2 C51A 70.5(5) . .
C48A Sc2 C51A 29.6(5) . .
C67A Sc2 C51A 59.4(4) . .
C46A Sc2 C51A 90.8(5) . .
C64A Sc2 C51A 106.9(4) . .
N1 Sc2 C52A 127.1(4) . .
C47A Sc2 C52A 73.4(5) . .
C66A Sc2 C52A 58.4(5) . .
C48A Sc2 C52A 60.5(5) . .
C67A Sc2 C52A 30.3(4) . .
C46A Sc2 C52A 106.3(5) . .
C64A Sc2 C52A 91.0(4) . .
C51A Sc2 C52A 35.3(5) . .
N1 Sc2 C65A 113.2(3) . .
C47A Sc2 C65A 55.5(5) . .
C66A Sc2 C65A 58.1(5) . .
C48A Sc2 C65A 92.4(5) . .
C67A Sc2 C65A 90.5(4) . .
C46A Sc2 C65A 30.7(4) . .
C64A Sc2 C65A 32.1(3) . .
C51A Sc2 C65A 116.0(4) . .
C52A Sc2 C65A 116.4(4) . .
N1 Sc2 Sc1 33.28(18) . .
C47A Sc2 Sc1 125.1(4) . .
C66A Sc2 Sc1 139.8(4) . .
C48A Sc2 Sc1 127.6(4) . .
C67A Sc2 Sc1 157.0(3) . .
C46A Sc2 Sc1 92.8(4) . .
C64A Sc2 Sc1 104.6(2) . .
C51A Sc2 Sc1 142.9(3) . .
C52A Sc2 Sc1 160.3(4) . .
C65A Sc2 Sc1 82.5(3) . .
N1 Sc2 Dy1A 29.56(17) . .
C47A Sc2 Dy1A 166.1(4) . .
C66A Sc2 Dy1A 144.7(3) . .
C48A Sc2 Dy1A 126.9(4) . .
C67A Sc2 Dy1A 112.0(3) . .
C46A Sc2 Dy1A 155.2(4) . .
C64A Sc2 Dy1A 133.9(3) . .
C51A Sc2 Dy1A 106.0(3) . .
C52A Sc2 Dy1A 97.7(4) . .
C65A Sc2 Dy1A 138.0(3) . .
Sc1 Sc2 Dy1A 62.81(5) . .
Sc1 N1 Sc2 113.2(3) . .
Sc1 N1 Dy1A 124.0(3) . .
Sc2 N1 Dy1A 122.7(3) . .
C2A C1A C45A 121.8(13) . .
C2A C1A C5A 106.1(12) . .
C45A C1A C5A 125.5(13) . .
C1A C2A C42A 121.8(13) . .
C1A C2A C3A 109.0(12) . .
C42A C2A C3A 120.1(13) . .
C1A C2A Sc1 87.4(8) . .
C42A C2A Sc1 94.2(7) . .
C3A C2A Sc1 56.9(5) . .
C75A C3A C4A 126.9(13) . .
C75A C3A C2A 115.0(12) . .
C4A C3A C2A 100.8(12) . .
C75A C3A Sc1 71.7(7) . .
C4A C3A Sc1 74.6(7) . .
C2A C3A Sc1 84.3(6) . .
C5A C4A C9A 120.8(15) . .
C5A C4A C3A 110.0(13) . .
C9A C4A C3A 117.6(14) . .
C5A C4A Sc1 91.2(8) . .
C9A C4A Sc1 78.6(7) . .
C3A C4A Sc1 66.1(6) . .
C4A C5A C6A 124.9(14) . .
C4A C5A C1A 114.1(13) . .
C6A C5A C1A 113.4(12) . .
C4A C5A Sc1 60.1(7) . .
C6A C5A Sc1 102.1(7) . .
C1A C5A Sc1 81.5(7) . .
C7A C6A C5A 119.3(11) . .
C7A C6A C65A 117.7(7) . .
C5A C6A C65A 116.2(10) . .
C6A C7A C63A 122.1(7) . .
C6A C7A C8A 119.4(10) . .
C63A C7A C8A 106.6(11) . .
C13A C8A C7A 110.5(13) . .
C13A C8A C9A 126.7(13) . .
C7A C8A C9A 115.3(11) . .
C4A C9A C10A 115.2(14) . .
C4A C9A C8A 119.7(13) . .
C10A C9A C8A 116.1(13) . .
C4A C9A Sc1 68.1(7) . .
C10A C9A Sc1 72.2(7) . .
C8A C9A Sc1 100.3(7) . .
C76A C10A C9A 129.8(15) . .
C76A C10A C11A 101.6(14) . .
C9A C10A C11A 119.3(14) . .
C76A C10A Sc1 70.8(7) . .
C9A C10A Sc1 74.1(7) . .
C11A C10A Sc1 100.4(8) . .
C12A C11A C78A 114.7(14) . .
C12A C11A C10A 121.0(14) . .
C78A C11A C10A 114.9(13) . .
C17A C12A C11A 118.3(14) . .
C17A C12A C13A 113.0(13) . .
C11A C12A C13A 120.9(13) . .
C8A C13A C14A 113.5(15) . .
C8A C13A C12A 116.1(13) . .
C14A C13A C12A 121.9(16) . .
C15A C14A C13A 123.8(16) . .
C15A C14A C63A 119.7(12) . .
C13A C14A C63A 104.3(14) . .
C16A C15A C14A 118.8(13) . .
C16A C15A C59A 119.7(9) . .
C14A C15A C59A 116.7(13) . .
C15A C16A C20A 123.6(8) . .
C15A C16A C17A 122.0(13) . .
C20A C16A C17A 104.6(11) . .
C18A C17A C12A 124.1(15) . .
C18A C17A C16A 106.0(14) . .
C12A C17A C16A 119.6(14) . .
C17A C18A C19A 113.0(15) . .
C17A C18A C79A 116.8(16) . .
C19A C18A C79A 121.7(15) . .
C20A C19A C18A 109.5(15) . .
C20A C19A C24A 117.5(14) . .
C18A C19A C24A 123.7(14) . .
C20A C19A Dy1A 88.5(8) . .
C18A C19A Dy1A 96.6(7) . .
C24A C19A Dy1A 57.3(6) . .
C21A C20A C19A 126.1(14) . .
C21A C20A C16A 117.4(8) . .
C19A C20A C16A 106.9(12) . .
C20A C21A C22A 118.1(12) . .
C20A C21A C58A 120.1(8) . .
C22A C21A C58A 116.4(12) . .
C21A C22A C23A 122.7(12) . .
C21A C22A C56A 117.5(12) . .
C23A C22A C56A 108.8(7) . .
C21A C22A Dy1A 91.2(7) . .
C23A C22A Dy1A 61.3(6) . .
C56A C22A Dy1A 84.1(6) . .
C22A C23A C24A 118.0(12) . .
C22A C23A C28A 107.6(7) . .
C24A C23A C28A 121.2(12) . .
C22A C23A Dy1A 87.1(7) . .
C24A C23A Dy1A 73.5(6) . .
C28A C23A Dy1A 73.8(7) . .
C25A C24A C23A 119.0(15) . .
C25A C24A C19A 114.1(16) . .
C23A C24A C19A 117.2(13) . .
C25A C24A Dy1A 77.8(8) . .
C23A C24A Dy1A 70.7(6) . .
C19A C24A Dy1A 91.0(7) . .
C80A C25A C24A 121.1(17) . .
C80A C25A C26A 114.3(16) . .
C24A C25A C26A 114.3(17) . .
C80A C25A Dy1A 94.9(8) . .
C24A C25A Dy1A 69.8(8) . .
C26A C25A Dy1A 73.3(8) . .
C25A C26A C27A 133.4(15) . .
C25A C26A C73A 104.5(14) . .
C27A C26A C73A 111.4(12) . .
C25A C26A Dy1A 74.5(8) . .
C27A C26A Dy1A 74.2(7) . .
C73A C26A Dy1A 94.3(7) . .
C28A C27A C32A 125.1(13) . .
C28A C27A C26A 109.7(14) . .
C32A C27A C26A 116.0(12) . .
C28A C27A Dy1A 69.8(8) . .
C32A C27A Dy1A 96.9(8) . .
C26A C27A Dy1A 71.8(7) . .
C27A C28A C29A 119.1(12) . .
C27A C28A C23A 121.6(12) . .
C29A C28A C23A 108.0(7) . .
C27A C28A Dy1A 77.8(8) . .
C29A C28A Dy1A 89.2(7) . .
C23A C28A Dy1A 70.1(7) . .
C30A C29A C28A 118.8(13) . .
C30A C29A C56A 123.1(13) . .
C28A C29A C56A 108.8(7) . .
C30A C29A Dy1A 96.4(8) . .
C28A C29A Dy1A 60.3(6) . .
C56A C29A Dy1A 81.0(6) . .
C29A C30A C31A 126.9(14) . .
C29A C30A C54A 113.0(14) . .
C31A C30A C54A 112.5(13) . .
C35A C31A C30A 128.0(14) . .
C35A C31A C32A 109.2(14) . .
C30A C31A C32A 114.4(13) . .
C33A C32A C27A 128.5(14) . .
C33A C32A C31A 106.5(14) . .
C27A C32A C31A 115.5(13) . .
C68A C33A C32A 121.1(14) . .
C68A C33A C34A 119.8(8) . .
C32A C33A C34A 109.4(13) . .
C39A C34A C35A 122.7(13) . .
C39A C34A C33A 120.6(8) . .
C35A C34A C33A 103.9(12) . .
C31A C35A C36A 116.3(14) . .
C31A C35A C34A 111.0(14) . .
C36A C35A C34A 123.2(14) . .
C37A C36A C35A 115.9(13) . .
C37A C36A C50A 112.7(12) . .
C35A C36A C50A 123.8(14) . .
C49A C37A C36A 123.8(14) . .
C49A C37A C38A 112.1(14) . .
C36A C37A C38A 114.6(13) . .
C39A C38A C37A 124.1(13) . .
C39A C38A C43A 122.0(8) . .
C37A C38A C43A 100.0(10) . .
C34A C39A C38A 117.8(11) . .
C34A C39A C40A 118.9(8) . .
C38A C39A C40A 119.5(8) . .
C69A C40A C41A 113.6(10) . .
C69A C40A C39A 119.1(7) . .
C41A C40A C39A 117.6(7) . .
C40A C41A C74A 107.9(11) . .
C40A C41A C42A 122.5(7) . .
C74A C41A C42A 118.7(11) . .
C43A C42A C2A 116.0(12) . .
C43A C42A C41A 120.0(8) . .
C2A C42A C41A 117.0(11) . .
C42A C43A C44A 126.7(12) . .
C42A C43A C38A 117.6(8) . .
C44A C43A C38A 106.7(11) . .
C43A C44A C45A 117.9(12) . .
C43A C44A C49A 111.7(13) . .
C45A C44A C49A 118.5(12) . .
C46A C45A C1A 118.5(14) . .
C46A C45A C44A 120.0(14) . .
C1A C45A C44A 115.5(12) . .
C47A C46A C65A 116.0(14) . .
C47A C46A C45A 121.2(15) . .
C65A C46A C45A 114.3(14) . .
C47A C46A Sc2 64.9(8) . .
C65A C46A Sc2 82.9(8) . .
C45A C46A Sc2 93.7(8) . .
C46A C47A C66A 107.7(13) . .
C46A C47A C48A 121.1(13) . .
C66A C47A C48A 115.4(13) . .
C46A C47A Sc2 81.9(8) . .
C66A C47A Sc2 71.2(7) . .
C48A C47A Sc2 76.5(7) . .
C51A C48A C49A 118.3(15) . .
C51A C48A C47A 116.7(14) . .
C49A C48A C47A 116.5(14) . .
C51A C48A Sc2 81.8(8) . .
C49A C48A Sc2 95.2(8) . .
C47A C48A Sc2 64.0(6) . .
C37A C49A C48A 122.7(16) . .
C37A C49A C44A 109.5(13) . .
C48A C49A C44A 121.4(14) . .
C36A C50A C51A 121.5(13) . .
C36A C50A C54A 120.1(13) . .
C51A C50A C54A 110.5(13) . .
C48A C51A C50A 120.7(14) . .
C48A C51A C52A 125.7(14) . .
C50A C51A C52A 105.0(13) . .
C48A C51A Sc2 68.6(7) . .
C50A C51A Sc2 103.1(7) . .
C52A C51A Sc2 74.1(6) . .
C67A C52A C53A 130.9(15) . .
C67A C52A C51A 116.6(14) . .
C53A C52A C51A 102.2(12) . .
C67A C52A Sc2 66.5(8) . .
C53A C52A Sc2 102.9(8) . .
C51A C52A Sc2 70.6(7) . .
C54A C53A C52A 115.0(15) . .
C54A C53A C55A 125.8(16) . .
C52A C53A C55A 111.1(14) . .
C53A C54A C50A 107.3(14) . .
C53A C54A C30A 123.0(15) . .
C50A C54A C30A 119.1(13) . .
C57A C55A C56A 122.1(16) . .
C57A C55A C53A 121.5(16) . .
C56A C55A C53A 106.7(14) . .
C55A C56A C29A 127.7(12) . .
C55A C56A C22A 119.5(12) . .
C29A C56A C22A 106.8(7) . .
C55A C56A Dy1A 107.1(8) . .
C29A C56A Dy1A 69.6(6) . .
C22A C56A Dy1A 66.2(5) . .
C55A C57A C58A 123.7(14) . .
C55A C57A C61A 124.8(14) . .
C58A C57A C61A 105.4(7) . .
C59A C58A C57A 108.1(7) . .
C59A C58A C21A 120.6(7) . .
C57A C58A C21A 120.0(10) . .
C58A C59A C60A 110.0(7) . .
C58A C59A C15A 118.2(7) . .
C60A C59A C15A 121.4(10) . .
C61A C60A C59A 107.9(7) . .
C61A C60A C62A 117.7(7) . .
C59A C60A C62A 124.7(10) . .
C60A C61A C57A 108.4(7) . .
C60A C61A C67A 121.9(7) . .
C57A C61A C67A 120.1(10) . .
C63A C62A C64A 121.7(8) . .
C63A C62A C60A 111.6(10) . .
C64A C62A C60A 120.1(7) . .
C62A C63A C7A 120.3(8) . .
C62A C63A C14A 124.9(12) . .
C7A C63A C14A 105.0(10) . .
C62A C64A C65A 120.8(7) . .
C62A C64A C66A 120.9(7) . .
C65A C64A C66A 109.9(9) . .
C62A C64A Sc2 97.1(7) . .
C65A C64A Sc2 80.0(7) . .
C66A C64A Sc2 62.7(6) . .
C46A C65A C64A 104.2(12) . .
C46A C65A C6A 131.9(12) . .
C64A C65A C6A 116.8(7) . .
C46A C65A Sc2 66.4(7) . .
C64A C65A Sc2 67.9(6) . .
C6A C65A Sc2 106.1(7) . .
C67A C66A C47A 123.1(12) . .
C67A C66A C64A 119.5(8) . .
C47A C66A C64A 102.2(11) . .
C67A C66A Sc2 79.4(8) . .
C47A C66A Sc2 70.7(7) . .
C64A C66A Sc2 80.7(7) . .
C52A C67A C66A 122.1(13) . .
C52A C67A C61A 111.2(13) . .
C66A C67A C61A 119.1(7) . .
C52A C67A Sc2 83.2(8) . .
C66A C67A Sc2 65.7(7) . .
C61A C67A Sc2 95.7(7) . .
C33A C68A C73A 119.7(11) . .
C33A C68A C69A 118.9(8) . .
C73A C68A C69A 117.1(7) . .
C40A C69A C70A 107.5(10) . .
C40A C69A C68A 121.4(7) . .
C70A C69A C68A 119.5(7) . .
C69A C70A C71A 123.4(7) . .
C69A C70A C74A 110.7(10) . .
C71A C70A C74A 115.6(7) . .
C77A C71A C72A 117.3(11) . .
C77A C71A C70A 118.6(7) . .
C72A C71A C70A 118.0(7) . .
C71A C72A C80A 125.2(13) . .
C71A C72A C73A 119.9(8) . .
C80A C72A C73A 107.6(12) . .
C68A C73A C72A 121.3(8) . .
C68A C73A C26A 122.9(11) . .
C72A C73A C26A 104.3(11) . .
C75A C74A C41A 128.0(12) . .
C75A C74A C70A 123.4(8) . .
C41A C74A C70A 100.3(11) . .
C75A C74A Sc1 56.3(7) . .
C41A C74A Sc1 93.5(7) . .
C70A C74A Sc1 98.8(6) . .
C74A C75A C3A 120.6(13) . .
C74A C75A C76A 121.4(8) . .
C3A C75A C76A 110.4(12) . .
C74A C75A Sc1 94.6(8) . .
C3A C75A Sc1 70.0(7) . .
C76A C75A Sc1 76.5(7) . .
C10A C76A C77A 114.8(13) . .
C10A C76A C75A 118.7(13) . .
C77A C76A C75A 116.3(8) . .
C10A C76A Sc1 75.1(8) . .
C77A C76A Sc1 99.0(7) . .
C75A C76A Sc1 65.7(7) . .
C71A C77A C76A 124.5(8) . .
C71A C77A C78A 117.6(12) . .
C76A C77A C78A 106.4(12) . .
C79A C78A C11A 124.1(16) . .
C79A C78A C77A 125.1(16) . .
C11A C78A C77A 102.0(13) . .
C78A C79A C18A 121.9(17) . .
C78A C79A C80A 121.0(16) . .
C18A C79A C80A 111.0(15) . .
C25A C80A C72A 109.1(15) . .
C25A C80A C79A 128.3(16) . .
C72A C80A C79A 113.4(14) . .
C25A C80A Dy1A 58.3(7) . .
C72A C80A Dy1A 88.9(7) . .
C79A C80A Dy1A 94.2(7) . .
N1P Ni1P N3P 177.2(2) . .
N1P Ni1P N4P 90.3(2) . .
N3P Ni1P N4P 89.8(2) . .
N1P Ni1P N2P 89.8(2) . .
N3P Ni1P N2P 89.9(2) . .
N4P Ni1P N2P 177.4(2) . .
C1P N1P C4P 104.2(5) . .
C1P N1P Ni1P 128.1(4) . .
C4P N1P Ni1P 127.6(4) . .
C19P N2P C16P 103.7(5) . .
C19P N2P Ni1P 128.1(4) . .
C16P N2P Ni1P 128.2(4) . .
C11P N3P C14P 104.7(5) . .
C11P N3P Ni1P 127.8(4) . .
C14P N3P Ni1P 127.4(4) . .
C9P N4P C6P 104.4(5) . .
C9P N4P Ni1P 128.2(4) . .
C6P N4P Ni1P 127.4(4) . .
C20P C1P N1P 125.3(6) . .
C20P C1P C2P 123.5(6) . .
N1P C1P C2P 111.1(6) . .
C3P C2P C1P 106.9(6) . .
C3P C2P C21P 129.0(6) . .
C1P C2P C21P 123.9(6) . .
C2P C3P C4P 106.2(6) . .
C2P C3P C23P 129.5(6) . .
C4P C3P C23P 124.1(6) . .
C5P C4P N1P 125.5(6) . .
C5P C4P C3P 123.0(6) . .
N1P C4P C3P 111.5(6) . .
C4P C5P C6P 123.5(6) . .
C4P C5P H5P 118.3 . .
C6P C5P H5P 118.3 . .
N4P C6P C5P 125.7(6) . .
N4P C6P C7P 111.9(5) . .
C5P C6P C7P 122.4(6) . .
C8P C7P C6P 105.5(6) . .
C8P C7P C25P 129.0(6) . .
C6P C7P C25P 125.4(6) . .
C7P C8P C9P 106.7(6) . .
C7P C8P C27P 128.9(6) . .
C9P C8P C27P 124.4(6) . .
N4P C9P C10P 124.8(6) . .
N4P C9P C8P 111.5(6) . .
C10P C9P C8P 123.6(6) . .
C11P C10P C9P 123.9(6) . .
C11P C10P H10P 118.0 . .
C9P C10P H10P 118.0 . .
N3P C11P C10P 125.4(6) . .
N3P C11P C12P 111.3(6) . .
C10P C11P C12P 123.2(6) . .
C13P C12P C11P 106.9(6) . .
C13P C12P C29P 128.8(6) . .
C11P C12P C29P 124.3(7) . .
C12P C13P C14P 105.9(6) . .
C12P C13P C31P 129.8(6) . .
C14P C13P C31P 123.9(6) . .
C15P C14P N3P 126.4(6) . .
C15P C14P C13P 122.4(6) . .
N3P C14P C13P 111.1(6) . .
C14P C15P C16P 123.6(6) . .
C14P C15P H15P 118.2 . .
C16P C15P H15P 118.2 . .
N2P C16P C15P 124.3(6) . .
N2P C16P C17P 111.8(6) . .
C15P C16P C17P 123.9(6) . .
C18P C17P C16P 106.7(6) . .
C18P C17P C33P 128.5(7) . .
C16P C17P C33P 124.7(6) . .
C17P C18P C19P 105.2(6) . .
C17P C18P C35P 129.6(6) . .
C19P C18P C35P 125.2(6) . .
N2P C19P C20P 124.5(6) . .
N2P C19P C18P 112.7(6) . .
C20P C19P C18P 122.8(6) . .
C1P C20P C19P 124.1(6) . .
C1P C20P H20P 117.9 . .
C19P C20P H20P 117.9 . .
C2P C21P C22P 111.1(6) . .
C2P C21P H21A 109.4 . .
C22P C21P H21A 109.4 . .
C2P C21P H21B 109.4 . .
C22P C21P H21B 109.4 . .
H21A C21P H21B 108.0 . .
C21P C22P H22A 109.5 . .
C21P C22P H22B 109.5 . .
H22A C22P H22B 109.5 . .
C21P C22P H22C 109.5 . .
H22A C22P H22C 109.5 . .
H22B C22P H22C 109.5 . .
C3P C23P C24P 111.2(6) . .
C3P C23P H23A 109.4 . .
C24P C23P H23A 109.4 . .
C3P C23P H23B 109.4 . .
C24P C23P H23B 109.4 . .
H23A C23P H23B 108.0 . .
C23P C24P H24A 109.5 . .
C23P C24P H24B 109.5 . .
H24A C24P H24B 109.5 . .
C23P C24P H24C 109.5 . .
H24A C24P H24C 109.5 . .
H24B C24P H24C 109.5 . .
C7P C25P C26P 113.1(6) . .
C7P C25P H25A 109.0 . .
C26P C25P H25A 109.0 . .
C7P C25P H25B 109.0 . .
C26P C25P H25B 109.0 . .
H25A C25P H25B 107.8 . .
C25P C26P H26A 109.5 . .
C25P C26P H26B 109.5 . .
H26A C26P H26B 109.5 . .
C25P C26P H26C 109.5 . .
H26A C26P H26C 109.5 . .
H26B C26P H26C 109.5 . .
C8P C27P C28P 112.5(6) . .
C8P C27P H27A 109.1 . .
C28P C27P H27A 109.1 . .
C8P C27P H27B 109.1 . .
C28P C27P H27B 109.1 . .
H27A C27P H27B 107.8 . .
C27P C28P H28A 109.5 . .
C27P C28P H28B 109.5 . .
H28A C28P H28B 109.5 . .
C27P C28P H28C 109.5 . .
H28A C28P H28C 109.5 . .
H28B C28P H28C 109.5 . .
C12P C29P C30P 112.5(6) . .
C12P C29P H29A 109.1 . .
C30P C29P H29A 109.1 . .
C12P C29P H29B 109.1 . .
C30P C29P H29B 109.1 . .
H29A C29P H29B 107.8 . .
C29P C30P H30A 109.5 . .
C29P C30P H30B 109.5 . .
H30A C30P H30B 109.5 . .
C29P C30P H30C 109.5 . .
H30A C30P H30C 109.5 . .
H30B C30P H30C 109.5 . .
C13P C31P C32P 113.7(6) . .
C13P C31P H31A 108.8 . .
C32P C31P H31A 108.8 . .
C13P C31P H31B 108.8 . .
C32P C31P H31B 108.8 . .
H31A C31P H31B 107.7 . .
C31P C32P H32A 109.5 . .
C31P C32P H32B 109.5 . .
H32A C32P H32B 109.5 . .
C31P C32P H32C 109.5 . .
H32A C32P H32C 109.5 . .
H32B C32P H32C 109.5 . .
C17P C33P C34P 113.2(7) . .
C17P C33P H33A 108.9 . .
C34P C33P H33A 108.9 . .
C17P C33P H33B 108.9 . .
C34P C33P H33B 108.9 . .
H33A C33P H33B 107.8 . .
C33P C34P H34A 109.5 . .
C33P C34P H34B 109.5 . .
H34A C34P H34B 109.5 . .
C33P C34P H34C 109.5 . .
H34A C34P H34C 109.5 . .
H34B C34P H34C 109.5 . .
C18P C35P C36P 112.8(6) . .
C18P C35P H35A 109.0 . .
C36P C35P H35A 109.0 . .
C18P C35P H35B 109.0 . .
C36P C35P H35B 109.0 . .
H35A C35P H35B 107.8 . .
C35P C36P H36A 109.5 . .
C35P C36P H36B 109.5 . .
H36A C36P H36B 109.5 . .
C35P C36P H36C 109.5 . .
H36A C36P H36C 109.5 . .
H36B C36P H36C 109.5 . .
C6S C1S C2S 119.3(11) . .
C6S C1S H1S 120.3 . .
C2S C1S H1S 120.3 . .
C3S C2S C1S 119.6(9) . .
C3S C2S H2S 120.2 . .
C1S C2S H2S 120.2 . .
C4S C3S C2S 119.5(10) . .
C4S C3S H3S 120.2 . .
C2S C3S H3S 120.2 . .
C3S C4S C5S 121.4(10) . .
C3S C4S H4S 119.3 . .
C5S C4S H4S 119.3 . .
C6S C5S C4S 119.1(9) . .
C6S C5S H5S 120.5 . .
C4S C5S H5S 120.5 . .
C1S C6S C5S 121.1(10) . .
C1S C6S H6S 119.4 . .
C5S C6S H6S 119.4 . .
C11S C12S C13S 117(2) . .
C11S C12S H12S 121.5 . .
C13S C12S H12S 121.5 . .
C22S C21S C23S 115(2) . .
C22S C21S H21S 122.3 . .
C23S C21S H21S 122.3 . .
C12S C13S C11S 118(2) . 2_755
C12S C13S H13S 121.1 . .
C11S C13S H13S 121.1 2_755 .
C21S C23S C22S 119(2) . 2_755
C21S C23S H23S 120.7 . .
C22S C23S H23S 120.7 2_755 .
C21S C22S C23S 124.7(19) . 2_755
C21S C22S H22S 117.6 . .
C23S C22S H22S 117.6 2_755 .
C12S C11S C13S 123.9(17) . 2_755
C12S C11S H11S 118.1 . .
C13S C11S H11S 118.1 2_755 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1A N1 2.096(6) .
Dy1A C23A 2.403(12) .
Dy1A C24A 2.440(13) .
Dy1A C28A 2.454(13) .
Dy1A C26A 2.525(13) .
Dy1A C25A 2.541(14) .
Dy1A C27A 2.556(14) .
Dy1A C22A 2.737(11) .
Dy1A C29A 2.825(12) .
Dy1A C19A 2.900(12) .
Dy1A C80A 2.975(12) .
Dy1A C56A 2.977(11) .
Sc1 N1 1.965(6) .
Sc1 C3A 2.203(11) .
Sc1 C75A 2.226(13) .
Sc1 C4A 2.324(12) .
Sc1 C76A 2.376(13) .
Sc1 C10A 2.431(13) .
Sc1 C9A 2.457(11) .
Sc1 C2A 2.618(12) .
Sc1 C74A 2.667(11) .
Sc1 C5A 2.681(13) .
Sc1 Sc2 3.291(3) .
Sc2 N1 1.978(6) .
Sc2 C47A 2.226(12) .
Sc2 C66A 2.233(13) .
Sc2 C48A 2.408(12) .
Sc2 C67A 2.408(12) .
Sc2 C46A 2.434(13) .
Sc2 C64A 2.480(12) .
Sc2 C51A 2.559(11) .
Sc2 C52A 2.608(13) .
Sc2 C65A 2.636(12) .
C1A C2A 1.349(19) .
C1A C45A 1.44(2) .
C1A C5A 1.545(19) .
C2A C42A 1.422(17) .
C2A C3A 1.65(2) .
C3A C75A 1.46(2) .
C3A C4A 1.53(2) .
C4A C5A 1.290(19) .
C4A C9A 1.377(19) .
C5A C6A 1.421(16) .
C6A C7A 1.363(16) .
C6A C65A 1.485(15) .
C7A C63A 1.412(16) .
C7A C8A 1.487(16) .
C8A C13A 1.351(19) .
C8A C9A 1.509(19) .
C9A C10A 1.42(2) .
C10A C76A 1.410(19) .
C10A C11A 1.48(2) .
C11A C12A 1.422(19) .
C11A C78A 1.45(2) .
C12A C17A 1.36(2) .
C12A C13A 1.484(19) .
C13A C14A 1.358(18) .
C14A C15A 1.33(2) .
C14A C63A 1.63(2) .
C15A C16A 1.266(19) .
C15A C59A 1.497(17) .
C16A C20A 1.49(2) .
C16A C17A 1.544(18) .
C17A C18A 1.33(2) .
C18A C19A 1.42(2) .
C18A C79A 1.42(2) .
C19A C20A 1.394(18) .
C19A C24A 1.52(2) .
C20A C21A 1.361(17) .
C21A C22A 1.430(17) .
C21A C58A 1.454(17) .
C22A C23A 1.437(13) .
C22A C56A 1.485(13) .
C23A C24A 1.49(2) .
C23A C28A 1.503(13) .
C24A C25A 1.40(2) .
C25A C80A 1.34(2) .
C25A C26A 1.41(2) .
C26A C27A 1.49(2) .
C26A C73A 1.549(19) .
C27A C28A 1.403(19) .
C27A C32A 1.42(2) .
C28A C29A 1.435(13) .
C29A C30A 1.323(18) .
C29A C56A 1.477(13) .
C30A C31A 1.47(2) .
C30A C54A 1.53(2) .
C31A C35A 1.37(2) .
C31A C32A 1.538(19) .
C32A C33A 1.324(19) .
C33A C68A 1.287(17) .
C33A C34A 1.60(2) .
C34A C39A 1.285(18) .
C34A C35A 1.406(17) .
C35A C36A 1.398(18) .
C36A C37A 1.399(19) .
C36A C50A 1.419(18) .
C37A C49A 1.295(19) .
C37A C38A 1.551(18) .
C38A C39A 1.292(16) .
C38A C43A 1.595(18) .
C39A C40A 1.568(15) .
C40A C69A 1.320(15) .
C40A C41A 1.375(16) .
C41A C74A 1.445(16) .
C41A C42A 1.504(17) .
C42A C43A 1.352(15) .
C43A C44A 1.355(16) .
C44A C45A 1.47(2) .
C44A C49A 1.48(2) .
C45A C46A 1.443(19) .
C46A C47A 1.35(2) .
C46A C65A 1.355(18) .
C47A C66A 1.459(18) .
C47A C48A 1.57(2) .
C48A C51A 1.28(2) .
C48A C49A 1.407(19) .
C50A C51A 1.441(19) .
C50A C54A 1.44(2) .
C51A C52A 1.57(2) .
C52A C67A 1.326(18) .
C52A C53A 1.45(2) .
C53A C54A 1.34(2) .
C53A C55A 1.53(2) .
C55A C57A 1.212(19) .
C55A C56A 1.43(2) .
C57A C58A 1.441(12) .
C57A C61A 1.443(13) .
C58A C59A 1.377(12) .
C59A C60A 1.396(12) .
C60A C61A 1.396(12) .
C60A C62A 1.532(15) .
C61A C67A 1.501(16) .
C62A C63A 1.323(16) .
C62A C64A 1.381(15) .
C64A C65A 1.422(15) .
C64A C66A 1.498(16) .
C66A C67A 1.398(17) .
C68A C73A 1.420(17) .
C68A C69A 1.550(15) .
C69A C70A 1.343(15) .
C70A C71A 1.501(15) .
C70A C74A 1.516(17) .
C71A C77A 1.375(16) .
C71A C72A 1.420(17) .
C72A C80A 1.444(19) .
C72A C73A 1.487(18) .
C74A C75A 1.300(17) .
C75A C76A 1.500(18) .
C76A C77A 1.441(18) .
C77A C78A 1.533(19) .
C78A C79A 1.22(2) .
C79A C80A 1.52(2) .
Ni1P N1P 1.957(5) .
Ni1P N3P 1.959(5) .
Ni1P N4P 1.970(5) .
Ni1P N2P 1.973(5) .
N1P C1P 1.372(8) .
N1P C4P 1.386(8) .
N2P C19P 1.363(8) .
N2P C16P 1.379(8) .
N3P C11P 1.371(8) .
N3P C14P 1.372(8) .
N4P C9P 1.366(8) .
N4P C6P 1.376(8) .
C1P C20P 1.367(9) .
C1P C2P 1.457(8) .
C2P C3P 1.349(10) .
C2P C21P 1.496(9) .
C3P C4P 1.448(9) .
C3P C23P 1.486(9) .
C4P C5P 1.378(9) .
C5P C6P 1.381(9) .
C5P H5P 0.9300 .
C6P C7P 1.446(9) .
C7P C8P 1.365(10) .
C7P C25P 1.493(9) .
C8P C9P 1.444(9) .
C8P C27P 1.500(9) .
C9P C10P 1.381(9) .
C10P C11P 1.378(10) .
C10P H10P 0.9300 .
C11P C12P 1.449(9) .
C12P C13P 1.349(11) .
C12P C29P 1.492(9) .
C13P C14P 1.464(9) .
C13P C31P 1.490(9) .
C14P C15P 1.369(10) .
C15P C16P 1.391(9) .
C15P H15P 0.9300 .
C16P C17P 1.429(10) .
C17P C18P 1.368(10) .
C17P C33P 1.501(9) .
C18P C19P 1.441(9) .
C18P C35P 1.501(9) .
C19P C20P 1.398(9) .
C20P H20P 0.9300 .
C21P C22P 1.545(10) .
C21P H21A 0.9700 .
C21P H21B 0.9700 .
C22P H22A 0.9600 .
C22P H22B 0.9600 .
C22P H22C 0.9600 .
C23P C24P 1.535(10) .
C23P H23A 0.9700 .
C23P H23B 0.9700 .
C24P H24A 0.9600 .
C24P H24B 0.9600 .
C24P H24C 0.9600 .
C25P C26P 1.531(11) .
C25P H25A 0.9700 .
C25P H25B 0.9700 .
C26P H26A 0.9600 .
C26P H26B 0.9600 .
C26P H26C 0.9600 .
C27P C28P 1.552(11) .
C27P H27A 0.9700 .
C27P H27B 0.9700 .
C28P H28A 0.9600 .
C28P H28B 0.9600 .
C28P H28C 0.9600 .
C29P C30P 1.539(11) .
C29P H29A 0.9700 .
C29P H29B 0.9700 .
C30P H30A 0.9600 .
C30P H30B 0.9600 .
C30P H30C 0.9600 .
C31P C32P 1.533(11) .
C31P H31A 0.9700 .
C31P H31B 0.9700 .
C32P H32A 0.9600 .
C32P H32B 0.9600 .
C32P H32C 0.9600 .
C33P C34P 1.535(12) .
C33P H33A 0.9700 .
C33P H33B 0.9700 .
C34P H34A 0.9600 .
C34P H34B 0.9600 .
C34P H34C 0.9600 .
C35P C36P 1.530(11) .
C35P H35A 0.9700 .
C35P H35B 0.9700 .
C36P H36A 0.9600 .
C36P H36B 0.9600 .
C36P H36C 0.9600 .
C1S C6S 1.370(16) .
C1S C2S 1.425(19) .
C1S H1S 0.9300 .
C2S C3S 1.392(18) .
C2S H2S 0.9300 .
C3S C4S 1.357(14) .
C3S H3S 0.9300 .
C4S C5S 1.408(14) .
C4S H4S 0.9300 .
C5S C6S 1.373(16) .
C5S H5S 0.9300 .
C6S H6S 0.9300 .
C12S C11S 1.35(3) .
C12S C13S 1.38(2) .
C12S H12S 0.9300 .
C21S C22S 1.34(3) .
C21S C23S 1.39(3) .
C21S H21S 0.9300 .
C13S C11S 1.44(3) 2_755
C13S H13S 0.9300 .
C23S C22S 1.46(3) 2_755
C23S H23S 0.9300 .
C22S H22S 0.9300 .
C11S H11S 0.9300 .
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_4
C45A C1A C2A C42A 6(2) .
C5A C1A C2A C42A -147.0(11) .
C45A C1A C2A C3A 152.5(11) .
C5A C1A C2A C3A -0.2(14) .
C45A C1A C2A Sc1 98.9(12) .
C5A C1A C2A Sc1 -53.7(9) .
C1A C2A C3A C75A -140.4(12) .
C42A C2A C3A C75A 7.1(15) .
Sc1 C2A C3A C75A -66.7(9) .
C1A C2A C3A C4A -0.5(13) .
C42A C2A C3A C4A 147.0(11) .
Sc1 C2A C3A C4A 73.1(7) .
C1A C2A C3A Sc1 -73.6(10) .
C42A C2A C3A Sc1 73.9(10) .
C75A C3A C4A C5A 134.1(14) .
C2A C3A C4A C5A 1.1(13) .
Sc1 C3A C4A C5A 82.1(10) .
C75A C3A C4A C9A -9.5(19) .
C2A C3A C4A C9A -142.5(11) .
Sc1 C3A C4A C9A -61.6(10) .
C75A C3A C4A Sc1 52.1(12) .
C2A C3A C4A Sc1 -81.0(7) .
C9A C4A C5A C6A -6(2) .
C3A C4A C5A C6A -148.8(12) .
Sc1 C4A C5A C6A -83.9(12) .
C9A C4A C5A C1A 141.0(13) .
C3A C4A C5A C1A -1.3(16) .
Sc1 C4A C5A C1A 63.6(11) .
C9A C4A C5A Sc1 77.4(11) .
C3A C4A C5A Sc1 -64.9(8) .
C2A C1A C5A C4A 1.0(16) .
C45A C1A C5A C4A -150.4(13) .
C2A C1A C5A C6A 152.2(11) .
C45A C1A C5A C6A 0.9(18) .
C2A C1A C5A Sc1 52.7(10) .
C45A C1A C5A Sc1 -98.7(13) .
C4A C5A C6A C7A 0.5(18) .
C1A C5A C6A C7A -147.2(11) .
Sc1 C5A C6A C7A -61.4(11) .
C4A C5A C6A C65A 150.9(12) .
C1A C5A C6A C65A 3.3(15) .
Sc1 C5A C6A C65A 89.1(10) .
C5A C6A C7A C63A 144.4(11) .
C65A C6A C7A C63A -5.6(16) .
C5A C6A C7A C8A 6.5(15) .
C65A C6A C7A C8A -143.6(10) .
C6A C7A C8A C13A 144.7(11) .
C63A C7A C8A C13A 1.1(13) .
C6A C7A C8A C9A -7.2(15) .
C63A C7A C8A C9A -150.8(9) .
C5A C4A C9A C10A -140.8(13) .
C3A C4A C9A C10A -1.2(16) .
Sc1 C4A C9A C10A -56.3(10) .
C5A C4A C9A C8A 5.1(18) .
C3A C4A C9A C8A 144.6(11) .
Sc1 C4A C9A C8A 89.6(10) .
C5A C4A C9A Sc1 -84.5(12) .
C3A C4A C9A Sc1 55.1(9) .
C13A C8A C9A C4A -145.0(13) .
C7A C8A C9A C4A 1.6(16) .
C13A C8A C9A C10A 0.5(17) .
C7A C8A C9A C10A 147.1(11) .
C13A C8A C9A Sc1 -74.5(13) .
C7A C8A C9A Sc1 72.1(11) .
C4A C9A C10A C76A 7(2) .
C8A C9A C10A C76A -139.9(14) .
Sc1 C9A C10A C76A -47.0(13) .
C4A C9A C10A C11A 147.3(12) .
C8A C9A C10A C11A 0.2(16) .
Sc1 C9A C10A C11A 93.2(11) .
C4A C9A C10A Sc1 54.1(9) .
C8A C9A C10A Sc1 -93.0(9) .
C76A C10A C11A C12A 149.4(11) .
C9A C10A C11A C12A -0.4(17) .
Sc1 C10A C11A C12A 77.0(12) .
C76A C10A C11A C78A 4.7(14) .
C9A C10A C11A C78A -145.1(12) .
Sc1 C10A C11A C78A -67.6(12) .
C78A C11A C12A C17A -2.3(15) .
C10A C11A C12A C17A -147.1(12) .
C78A C11A C12A C13A 144.7(11) .
C10A C11A C12A C13A 0.0(17) .
C7A C8A C13A C14A -0.2(15) .
C9A C8A C13A C14A 147.7(12) .
C7A C8A C13A C12A -148.9(10) .
C9A C8A C13A C12A -1.0(17) .
C17A C12A C13A C8A 149.3(11) .
C11A C12A C13A C8A 0.7(16) .
C17A C12A C13A C14A 3.5(16) .
C11A C12A C13A C14A -145.1(12) .
C8A C13A C14A C15A -142.5(14) .
C12A C13A C14A C15A 4(2) .
C8A C13A C14A C63A -0.6(14) .
C12A C13A C14A C63A 146.0(11) .
C13A C14A C15A C16A -10(2) .
C63A C14A C15A C16A -146.5(12) .
C13A C14A C15A C59A 145.3(12) .
C63A C14A C15A C59A 8.8(16) .
C14A C15A C16A C20A 148.5(13) .
C59A C15A C16A C20A -6(2) .
C14A C15A C16A C17A 8.0(19) .
C59A C15A C16A C17A -146.5(11) .
C11A C12A C17A C18A 4.3(18) .
C13A C12A C17A C18A -145.3(12) .
C11A C12A C17A C16A 144.5(11) .
C13A C12A C17A C16A -5.1(15) .
C15A C16A C17A C18A 146.1(13) .
C20A C16A C17A C18A -0.7(13) .
C15A C16A C17A C12A -0.3(18) .
C20A C16A C17A C12A -147.2(12) .
C12A C17A C18A C19A 146.6(12) .
C16A C17A C18A C19A 2.0(14) .
C12A C17A C18A C79A -2.0(19) .
C16A C17A C18A C79A -146.6(11) .
C17A C18A C19A C20A -2.6(15) .
C79A C18A C19A C20A 144.2(12) .
C17A C18A C19A C24A -148.1(13) .
C79A C18A C19A C24A -1.2(19) .
C17A C18A C19A Dy1A -93.4(11) .
C79A C18A C19A Dy1A 53.5(13) .
C18A C19A C20A C21A -142.7(13) .
C24A C19A C20A C21A 5.2(19) .
Dy1A C19A C20A C21A -46.3(13) .
C18A C19A C20A C16A 2.0(14) .
C24A C19A C20A C16A 149.9(11) .
Dy1A C19A C20A C16A 98.4(9) .
C15A C16A C20A C21A 1(2) .
C17A C16A C20A C21A 147.5(11) .
C15A C16A C20A C19A -147.0(13) .
C17A C16A C20A C19A -0.8(13) .
C19A C20A C21A C22A -7.3(19) .
C16A C20A C21A C22A -148.8(11) .
C19A C20A C21A C58A 145.8(12) .
C16A C20A C21A C58A 4.3(18) .
C20A C21A C22A C23A 3.7(17) .
C58A C21A C22A C23A -150.4(11) .
C20A C21A C22A C56A 143.6(11) .
C58A C21A C22A C56A -10.4(15) .
C20A C21A C22A Dy1A 59.7(11) .
C58A C21A C22A Dy1A -94.4(9) .
C21A C22A C23A C24A 1.5(16) .
C56A C22A C23A C24A -141.4(10) .
Dy1A C22A C23A C24A -69.5(9) .
C21A C22A C23A C28A 143.1(11) .
C56A C22A C23A C28A 0.2(13) .
Dy1A C22A C23A C28A 72.1(8) .
C21A C22A C23A Dy1A 71.0(11) .
C56A C22A C23A Dy1A -71.9(9) .
C22A C23A C24A C25A 140.7(14) .
C28A C23A C24A C25A 4.5(18) .
Dy1A C23A C24A C25A 63.2(11) .
C22A C23A C24A C19A -3.4(15) .
C28A C23A C24A C19A -139.6(12) .
Dy1A C23A C24A C19A -80.9(10) .
C22A C23A C24A Dy1A 77.5(9) .
C28A C23A C24A Dy1A -58.7(9) .
C20A C19A C24A C25A -145.4(13) .
C18A C19A C24A C25A -2.4(19) .
Dy1A C19A C24A C25A -77.1(10) .
C20A C19A C24A C23A 0.5(16) .
C18A C19A C24A C23A 143.4(12) .
Dy1A C19A C24A C23A 68.8(9) .
C20A C19A C24A Dy1A -68.3(11) .
C18A C19A C24A Dy1A 74.6(13) .
C23A C24A C25A C80A -142.9(14) .
C19A C24A C25A C80A 2.2(19) .
Dy1A C24A C25A C80A -83.4(13) .
C23A C24A C25A C26A 0.3(19) .
C19A C24A C25A C26A 145.4(13) .
Dy1A C24A C25A C26A 59.8(11) .
C23A C24A C25A Dy1A -59.6(10) .
C19A C24A C25A Dy1A 85.6(10) .
C80A C25A C26A C27A 137.1(16) .
C24A C25A C26A C27A -9(2) .
Dy1A C25A C26A C27A 49.3(15) .
C80A C25A C26A C73A -2.7(16) .
C24A C25A C26A C73A -148.4(12) .
Dy1A C25A C26A C73A -90.5(8) .
C80A C25A C26A Dy1A 87.8(11) .
C24A C25A C26A Dy1A -57.9(11) .
C25A C26A C27A C28A 10(2) .
C73A C26A C27A C28A 148.2(10) .
Dy1A C26A C27A C28A 59.7(9) .
C25A C26A C27A C32A -138.4(16) .
C73A C26A C27A C32A -0.5(16) .
Dy1A C26A C27A C32A -88.9(10) .
C25A C26A C27A Dy1A -49.4(15) .
C73A C26A C27A Dy1A 88.5(9) .
C32A C27A C28A C29A 2(2) .
C26A C27A C28A C29A -143.1(11) .
Dy1A C27A C28A C29A -82.1(10) .
C32A C27A C28A C23A 141.4(13) .
C26A C27A C28A C23A -3.8(17) .
Dy1A C27A C28A C23A 57.2(10) .
C32A C27A C28A Dy1A 84.2(12) .
C26A C27A C28A Dy1A -61.0(9) .
C22A C23A C28A C27A -142.5(12) .
C24A C23A C28A C27A -2.4(17) .
Dy1A C23A C28A C27A -60.9(11) .
C22A C23A C28A C29A 0.8(14) .
C24A C23A C28A C29A 140.9(11) .
Dy1A C23A C28A C29A 82.3(9) .
C22A C23A C28A Dy1A -81.6(9) .
C24A C23A C28A Dy1A 58.5(10) .
C27A C28A C29A C30A -4.9(18) .
C23A C28A C29A C30A -149.2(11) .
Dy1A C28A C29A C30A -80.4(11) .
C27A C28A C29A C56A 142.9(11) .
C23A C28A C29A C56A -1.4(14) .
Dy1A C28A C29A C56A 67.4(9) .
C27A C28A C29A Dy1A 75.5(11) .
C23A C28A C29A Dy1A -68.8(8) .
C28A C29A C30A C31A 5.1(19) .
C56A C29A C30A C31A -137.8(13) .
Dy1A C29A C30A C31A -54.4(14) .
C28A C29A C30A C54A 152.0(11) .
C56A C29A C30A C54A 9.1(17) .
Dy1A C29A C30A C54A 92.5(10) .
C29A C30A C31A C35A 142.2(15) .
C54A C30A C31A C35A -4.8(18) .
C29A C30A C31A C32A -2.2(18) .
C54A C30A C31A C32A -149.2(10) .
C28A C27A C32A C33A -140.7(15) .
C26A C27A C32A C33A 3(2) .
Dy1A C27A C32A C33A -70.6(14) .
C28A C27A C32A C31A 0.7(18) .
C26A C27A C32A C31A 144.0(11) .
Dy1A C27A C32A C31A 70.8(10) .
C35A C31A C32A C33A -2.4(14) .
C30A C31A C32A C33A 148.6(11) .
C35A C31A C32A C27A -151.8(11) .
C30A C31A C32A C27A -0.8(15) .
C27A C32A C33A C68A 1(2) .
C31A C32A C33A C68A -143.4(12) .
C27A C32A C33A C34A 146.5(13) .
C31A C32A C33A C34A 2.4(13) .
C68A C33A C34A C39A 2(2) .
C32A C33A C34A C39A -144.2(13) .
C68A C33A C34A C35A 144.5(12) .
C32A C33A C34A C35A -1.8(13) .
C30A C31A C35A C36A 2.9(19) .
C32A C31A C35A C36A 148.8(10) .
C30A C31A C35A C34A -144.7(13) .
C32A C31A C35A C34A 1.2(14) .
C39A C34A C35A C31A 141.7(13) .
C33A C34A C35A C31A 0.2(13) .
C39A C34A C35A C36A -3(2) .
C33A C34A C35A C36A -144.7(12) .
C31A C35A C36A C37A -147.7(11) .
C34A C35A C36A C37A -4.5(17) .
C31A C35A C36A C50A -0.4(16) .
C34A C35A C36A C50A 142.9(13) .
C35A C36A C37A C49A 146.0(12) .
C50A C36A C37A C49A -4.9(16) .
C35A C36A C37A C38A 2.3(14) .
C50A C36A C37A C38A -148.6(9) .
C49A C37A C38A C39A -140.2(12) .
C36A C37A C38A C39A 7.8(15) .
C49A C37A C38A C43A 0.0(12) .
C36A C37A C38A C43A 148.0(9) .
C35A C34A C39A C38A 13.2(18) .
C33A C34A C39A C38A 148.5(11) .
C35A C34A C39A C40A -144.9(12) .
C33A C34A C39A C40A -9.5(18) .
C37A C38A C39A C34A -15.5(17) .
C43A C38A C39A C34A -147.5(11) .
C37A C38A C39A C40A 142.4(11) .
C43A C38A C39A C40A 10.4(18) .
C34A C39A C40A C69A 7.2(17) .
C38A C39A C40A C69A -150.5(12) .
C34A C39A C40A C41A 151.2(12) .
C38A C39A C40A C41A -6.5(16) .
C69A C40A C41A C74A 0.7(12) .
C39A C40A C41A C74A -145.3(9) .
C69A C40A C41A C42A 144.1(10) .
C39A C40A C41A C42A -1.8(16) .
C1A C2A C42A C43A -8.3(17) .
C3A C2A C42A C43A -151.6(10) .
Sc1 C2A C42A C43A -97.8(10) .
C1A C2A C42A C41A 142.5(13) .
C3A C2A C42A C41A -0.8(15) .
Sc1 C2A C42A C41A 53.0(10) .
C40A C41A C42A C43A 5.9(17) .
C74A C41A C42A C43A 145.6(11) .
C40A C41A C42A C2A -143.7(11) .
C74A C41A C42A C2A -3.9(14) .
C2A C42A C43A C44A 5.2(17) .
C41A C42A C43A C44A -144.6(11) .
C2A C42A C43A C38A 147.7(10) .
C41A C42A C43A C38A -2.1(15) .
C39A C38A C43A C42A -6.3(17) .
C37A C38A C43A C42A -147.6(10) .
C39A C38A C43A C44A 143.0(12) .
C37A C38A C43A C44A 1.7(11) .
C42A C43A C44A C45A 0.5(18) .
C38A C43A C44A C45A -145.2(10) .
C42A C43A C44A C49A 142.9(12) .
C38A C43A C44A C49A -2.8(12) .
C2A C1A C45A C46A -152.3(13) .
C5A C1A C45A C46A -5.1(19) .
C2A C1A C45A C44A 0.4(18) .
C5A C1A C45A C44A 147.6(13) .
C43A C44A C45A C46A 148.8(12) .
C49A C44A C45A C46A 9.0(16) .
C43A C44A C45A C1A -3.4(15) .
C49A C44A C45A C1A -143.2(11) .
C1A C45A C46A C47A 151.0(13) .
C44A C45A C46A C47A -0.4(18) .
C1A C45A C46A C65A 4.4(17) .
C44A C45A C46A C65A -147.0(11) .
C1A C45A C46A Sc2 88.3(11) .
C44A C45A C46A Sc2 -63.1(11) .
C65A C46A C47A C66A 0.5(16) .
C45A C46A C47A C66A -145.6(12) .
Sc2 C46A C47A C66A -67.2(9) .
C65A C46A C47A C48A 136.5(13) .
C45A C46A C47A C48A -9.6(19) .
Sc2 C46A C47A C48A 68.8(11) .
C65A C46A C47A Sc2 67.7(11) .
C45A C46A C47A Sc2 -78.4(12) .
C46A C47A C48A C51A -136.6(14) .
C66A C47A C48A C51A -3.8(16) .
Sc2 C47A C48A C51A -65.0(11) .
C46A C47A C48A C49A 10.9(18) .
C66A C47A C48A C49A 143.7(12) .
Sc2 C47A C48A C49A 82.5(10) .
C46A C47A C48A Sc2 -71.6(12) .
C66A C47A C48A Sc2 61.2(9) .
C36A C37A C49A C48A 5.8(19) .
C38A C37A C49A C48A 150.3(12) .
C36A C37A C49A C44A -146.1(11) .
C38A C37A C49A C44A -1.7(14) .
C51A C48A C49A C37A -3.8(19) .
C47A C48A C49A C37A -150.8(12) .
Sc2 C48A C49A C37A -87.3(13) .
C51A C48A C49A C44A 144.9(13) .
C47A C48A C49A C44A -2.0(17) .
Sc2 C48A C49A C44A 61.5(13) .
C43A C44A C49A C37A 3.0(14) .
C45A C44A C49A C37A 145.1(11) .
C43A C44A C49A C48A -149.4(12) .
C45A C44A C49A C48A -7.4(17) .
C37A C36A C50A C51A 2.6(15) .
C35A C36A C50A C51A -145.7(12) .
C37A C36A C50A C54A 148.7(11) .
C35A C36A C50A C54A 0.4(17) .
C49A C48A C51A C50A 1.5(18) .
C47A C48A C51A C50A 148.4(11) .
Sc2 C48A C51A C50A 93.0(11) .
C49A C48A C51A C52A -141.4(13) .
C47A C48A C51A C52A 5.5(18) .
Sc2 C48A C51A C52A -49.9(12) .
C49A C48A C51A Sc2 -91.5(11) .
C47A C48A C51A Sc2 55.4(9) .
C36A C50A C51A C48A -1.1(17) .
C54A C50A C51A C48A -150.1(12) .
C36A C50A C51A C52A 148.4(10) .
C54A C50A C51A C52A -0.6(13) .
C36A C50A C51A Sc2 71.6(12) .
C54A C50A C51A Sc2 -77.4(11) .
C48A C51A C52A C67A -1.7(19) .
C50A C51A C52A C67A -149.2(11) .
Sc2 C51A C52A C67A -49.5(10) .
C48A C51A C52A C53A 147.3(13) .
C50A C51A C52A C53A -0.2(12) .
Sc2 C51A C52A C53A 99.5(8) .
C48A C51A C52A Sc2 47.8(12) .
C50A C51A C52A Sc2 -99.7(8) .
C67A C52A C53A C54A 143.4(15) .
C51A C52A C53A C54A 1.0(15) .
Sc2 C52A C53A C54A 73.6(12) .
C67A C52A C53A C55A -7(2) .
C51A C52A C53A C55A -149.8(10) .
Sc2 C52A C53A C55A -77.1(11) .
C52A C53A C54A C50A -1.4(16) .
C55A C53A C54A C50A 144.4(13) .
C52A C53A C54A C30A -145.5(13) .
C55A C53A C54A C30A 0(2) .
C36A C50A C54A C53A -148.3(11) .
C51A C50A C54A C53A 1.2(14) .
C36A C50A C54A C30A -2.5(17) .
C51A C50A C54A C30A 147.0(11) .
C29A C30A C54A C53A -7.3(18) .
C31A C30A C54A C53A 144.5(13) .
C29A C30A C54A C50A -147.5(12) .
C31A C30A C54A C50A 4.3(16) .
C54A C53A C55A C57A -142.2(16) .
C52A C53A C55A C57A 4.7(19) .
C54A C53A C55A C56A 4.4(18) .
C52A C53A C55A C56A 151.3(11) .
C57A C55A C56A C29A 143.7(14) .
C53A C55A C56A C29A -2.7(17) .
C57A C55A C56A C22A -5(2) .
C53A C55A C56A C22A -151.7(11) .
C57A C55A C56A Dy1A 66.5(16) .
C53A C55A C56A Dy1A -79.8(11) .
C30A C29A C56A C55A -4.5(19) .
C28A C29A C56A C55A -150.6(12) .
Dy1A C29A C56A C55A -96.3(12) .
C30A C29A C56A C22A 147.5(12) .
C28A C29A C56A C22A 1.5(13) .
Dy1A C29A C56A C22A 55.8(8) .
C30A C29A C56A Dy1A 91.8(12) .
C28A C29A C56A Dy1A -54.3(8) .
C21A C22A C56A C55A 8.6(16) .
C23A C22A C56A C55A 153.8(11) .
Dy1A C22A C56A C55A 96.9(10) .
C21A C22A C56A C29A -146.1(10) .
C23A C22A C56A C29A -1.0(13) .
Dy1A C22A C56A C29A -57.9(8) .
C21A C22A C56A Dy1A -88.2(10) .
C23A C22A C56A Dy1A 56.9(8) .
C56A C55A C57A C58A 4(2) .
C53A C55A C57A C58A 145.6(13) .
C56A C55A C57A C61A -144.5(13) .
C53A C55A C57A C61A -3(2) .
C55A C57A C58A C59A -150.0(13) .
C61A C57A C58A C59A 3.6(12) .
C55A C57A C58A C21A -6.3(17) .
C61A C57A C58A C21A 147.3(9) .
C20A C21A C58A C59A -4.9(17) .
C22A C21A C58A C59A 148.6(10) .
C20A C21A C58A C57A -144.2(11) .
C22A C21A C58A C57A 9.4(15) .
C57A C58A C59A C60A -1.7(13) .
C21A C58A C59A C60A -145.2(10) .
C57A C58A C59A C15A 143.7(10) .
C21A C58A C59A C15A 0.3(16) .
C16A C15A C59A C58A 5.2(17) .
C14A C15A C59A C58A -149.9(11) .
C16A C15A C59A C60A 146.6(12) .
C14A C15A C59A C60A -8.5(16) .
C58A C59A C60A C61A -1.0(13) .
C15A C59A C60A C61A -145.1(10) .
C58A C59A C60A C62A 143.9(10) .
C15A C59A C60A C62A -0.3(15) .
C59A C60A C61A C57A 3.2(13) .
C62A C60A C61A C57A -144.4(10) .
C59A C60A C61A C67A 149.3(10) .
C62A C60A C61A C67A 1.7(16) .
C55A C57A C61A C60A 149.0(13) .
C58A C57A C61A C60A -4.2(12) .
C55A C57A C61A C67A 2.3(18) .
C58A C57A C61A C67A -151.0(9) .
C61A C60A C62A C63A 149.9(10) .
C59A C60A C62A C63A 8.2(15) .
C61A C60A C62A C64A -2.2(16) .
C59A C60A C62A C64A -143.9(11) .
C64A C62A C63A C7A 3.2(19) .
C60A C62A C63A C7A -148.5(11) .
C64A C62A C63A C14A 143.8(11) .
C60A C62A C63A C14A -7.8(15) .
C6A C7A C63A C62A 3.7(19) .
C8A C7A C63A C62A 146.1(11) .
C6A C7A C63A C14A -143.8(11) .
C8A C7A C63A C14A -1.3(12) .
C15A C14A C63A C62A -0.4(18) .
C13A C14A C63A C62A -144.3(12) .
C15A C14A C63A C7A 145.1(12) .
C13A C14A C63A C7A 1.2(13) .
C63A C62A C64A C65A -7.5(18) .
C60A C62A C64A C65A 141.7(11) .
C63A C62A C64A C66A -152.4(12) .
C60A C62A C64A C66A -3.2(17) .
C63A C62A C64A Sc2 -90.1(12) .
C60A C62A C64A Sc2 59.2(11) .
C47A C46A C65A C64A 0.2(15) .
C45A C46A C65A C64A 148.6(11) .
Sc2 C46A C65A C64A 57.7(8) .
C47A C46A C65A C6A -148.4(13) .
C45A C46A C65A C6A 0.0(19) .
Sc2 C46A C65A C6A -90.8(12) .
C47A C46A C65A Sc2 -57.6(10) .
C45A C46A C65A Sc2 90.8(10) .
C62A C64A C65A C46A -149.1(11) .
C66A C64A C65A C46A -0.8(12) .
Sc2 C64A C65A C46A -56.7(8) .
C62A C64A C65A C6A 5.1(16) .
C66A C64A C65A C6A 153.5(9) .
Sc2 C64A C65A C6A 97.5(9) .
C62A C64A C65A Sc2 -92.4(10) .
C66A C64A C65A Sc2 56.0(7) .
C7A C6A C65A C46A 146.8(13) .
C5A C6A C65A C46A -4.2(18) .
C7A C6A C65A C64A 1.3(15) .
C5A C6A C65A C64A -149.7(10) .
C7A C6A C65A Sc2 74.3(10) .
C5A C6A C65A Sc2 -76.7(10) .
C46A C47A C66A C67A 137.1(13) .
C48A C47A C66A C67A -1.7(17) .
Sc2 C47A C66A C67A 62.6(11) .
C46A C47A C66A C64A -0.9(13) .
C48A C47A C66A C64A -139.7(10) .
Sc2 C47A C66A C64A -75.5(7) .
C46A C47A C66A Sc2 74.6(9) .
C48A C47A C66A Sc2 -64.2(9) .
C62A C64A C66A C67A 9.4(18) .
C65A C64A C66A C67A -138.9(12) .
Sc2 C64A C66A C67A -72.2(11) .
C62A C64A C66A C47A 149.3(11) .
C65A C64A C66A C47A 1.0(12) .
Sc2 C64A C66A C47A 67.7(8) .
C62A C64A C66A Sc2 81.6(11) .
C65A C64A C66A Sc2 -66.7(8) .
C53A C52A C67A C66A -142.5(15) .
C51A C52A C67A C66A -4.2(18) .
Sc2 C52A C67A C66A -55.7(10) .
C53A C52A C67A C61A 7(2) .
C51A C52A C67A C61A 145.0(11) .
Sc2 C52A C67A C61A 93.5(9) .
C53A C52A C67A Sc2 -86.8(15) .
C51A C52A C67A Sc2 51.5(10) .
C47A C66A C67A C52A 5.8(19) .
C64A C66A C67A C52A 137.1(12) .
Sc2 C66A C67A C52A 64.2(11) .
C47A C66A C67A C61A -141.1(12) .
C64A C66A C67A C61A -9.8(18) .
Sc2 C66A C67A C61A -82.7(11) .
C47A C66A C67A Sc2 -58.4(11) .
C64A C66A C67A Sc2 72.9(10) .
C60A C61A C67A C52A -145.8(11) .
C57A C61A C67A C52A -3.5(15) .
C60A C61A C67A C66A 4.5(18) .
C57A C61A C67A C66A 146.7(11) .
C60A C61A C67A Sc2 -60.9(11) .
C57A C61A C67A Sc2 81.4(9) .
C32A C33A C68A C73A -5.8(18) .
C34A C33A C68A C73A -148.2(11) .
C32A C33A C68A C69A 150.1(11) .
C34A C33A C68A C69A 7.7(18) .
C41A C40A C69A C70A 0.2(12) .
C39A C40A C69A C70A 145.5(9) .
C41A C40A C69A C68A -142.7(10) .
C39A C40A C69A C68A 2.7(16) .
C33A C68A C69A C40A -10.1(17) .
C73A C68A C69A C40A 146.4(11) .
C33A C68A C69A C70A -148.7(12) .
C73A C68A C69A C70A 7.8(16) .
C40A C69A C70A C71A -144.2(10) .
C68A C69A C70A C71A -0.5(16) .
C40A C69A C70A C74A -0.9(11) .
C68A C69A C70A C74A 142.8(9) .
C69A C70A C71A C77A 147.8(12) .
C74A C70A C71A C77A 6.1(15) .
C69A C70A C71A C72A -3.9(17) .
C74A C70A C71A C72A -145.6(11) .
C77A C71A C72A C80A -4.9(17) .
C70A C71A C72A C80A 147.2(11) .
C77A C71A C72A C73A -151.2(11) .
C70A C71A C72A C73A 1.0(17) .
C33A C68A C73A C72A 145.5(12) .
C69A C68A C73A C72A -10.8(17) .
C33A C68A C73A C26A 7.9(17) .
C69A C68A C73A C26A -148.5(11) .
C71A C72A C73A C68A 6.7(18) .
C80A C72A C73A C68A -144.9(11) .
C71A C72A C73A C26A 151.0(11) .
C80A C72A C73A C26A -0.6(12) .
C25A C26A C73A C68A 145.4(12) .
C27A C26A C73A C68A -4.4(16) .
Dy1A C26A C73A C68A 70.3(11) .
C25A C26A C73A C72A 1.9(13) .
C27A C26A C73A C72A -147.9(11) .
Dy1A C26A C73A C72A -73.3(9) .
C40A C41A C74A C75A 147.4(12) .
C42A C41A C74A C75A 2.4(17) .
C40A C41A C74A C70A -1.1(11) .
C42A C41A C74A C70A -146.1(9) .
C40A C41A C74A Sc1 98.5(8) .
C42A C41A C74A Sc1 -46.5(10) .
C69A C70A C74A C75A -149.2(12) .
C71A C70A C74A C75A -2.8(16) .
C69A C70A C74A C41A 1.2(11) .
C71A C70A C74A C41A 147.6(9) .
C69A C70A C74A Sc1 -94.0(8) .
C71A C70A C74A Sc1 52.4(10) .
C41A C74A C75A C3A 4.8(19) .
C70A C74A C75A C3A 146.7(11) .
Sc1 C74A C75A C3A 69.4(11) .
C41A C74A C75A C76A -141.6(12) .
C70A C74A C75A C76A 0.3(19) .
Sc1 C74A C75A C76A -77.0(11) .
C41A C74A C75A Sc1 -64.7(12) .
C70A C74A C75A Sc1 77.3(12) .
C4A C3A C75A C74A -136.6(14) .
C2A C3A C75A C74A -9.0(16) .
Sc1 C3A C75A C74A -83.4(11) .
C4A C3A C75A C76A 13.2(17) .
C2A C3A C75A C76A 140.8(10) .
Sc1 C3A C75A C76A 66.4(8) .
C4A C3A C75A Sc1 -53.2(12) .
C2A C3A C75A Sc1 74.4(8) .
C9A C10A C76A C77A 141.3(14) .
C11A C10A C76A C77A -3.9(14) .
Sc1 C10A C76A C77A 93.2(9) .
C9A C10A C76A C75A -3(2) .
C11A C10A C76A C75A -147.9(11) .
Sc1 C10A C76A C75A -50.8(9) .
C9A C10A C76A Sc1 48.1(13) .
C11A C10A C76A Sc1 -97.1(8) .
C74A C75A C76A C10A 142.5(13) .
C3A C75A C76A C10A -7.0(15) .
Sc1 C75A C76A C10A 55.3(10) .
C74A C75A C76A C77A -1.0(18) .
C3A C75A C76A C77A -150.5(11) .
Sc1 C75A C76A C77A -88.2(10) .
C74A C75A C76A Sc1 87.2(12) .
C3A C75A C76A Sc1 -62.3(9) .
C72A C71A C77A C76A 144.4(12) .
C70A C71A C77A C76A -7.5(19) .
C72A C71A C77A C78A 6.3(15) .
C70A C71A C77A C78A -145.7(10) .
C10A C76A C77A C71A -140.0(13) .
C75A C76A C77A C71A 4.9(19) .
Sc1 C76A C77A C71A -62.3(14) .
C10A C76A C77A C78A 1.9(14) .
C75A C76A C77A C78A 146.8(11) .
Sc1 C76A C77A C78A 79.6(8) .
C12A C11A C78A C79A -2.0(18) .
C10A C11A C78A C79A 144.9(14) .
C12A C11A C78A C77A -150.6(10) .
C10A C11A C78A C77A -3.6(13) .
C71A C77A C78A C79A -2.1(19) .
C76A C77A C78A C79A -147.1(14) .
C71A C77A C78A C11A 146.1(11) .
C76A C77A C78A C11A 1.1(12) .
C11A C78A C79A C18A 5(2) .
C77A C78A C79A C18A 146.0(13) .
C11A C78A C79A C80A -145.4(12) .
C77A C78A C79A C80A -4(2) .
C17A C18A C79A C78A -2.6(19) .
C19A C18A C79A C78A -148.3(14) .
C17A C18A C79A C80A 150.0(11) .
C19A C18A C79A C80A 4.4(16) .
C24A C25A C80A C72A 145.6(13) .
C26A C25A C80A C72A 2.4(17) .
Dy1A C25A C80A C72A 76.3(11) .
C24A C25A C80A C79A 1(2) .
C26A C25A C80A C79A -141.7(14) .
Dy1A C25A C80A C79A -67.9(14) .
C24A C25A C80A Dy1A 69.3(12) .
C26A C25A C80A Dy1A -73.8(10) .
C71A C72A C80A C25A -150.6(12) .
C73A C72A C80A C25A -1.0(14) .
C71A C72A C80A C79A -0.7(17) .
C73A C72A C80A C79A 148.9(10) .
C71A C72A C80A Dy1A -94.8(12) .
C73A C72A C80A Dy1A 54.8(9) .
C78A C79A C80A C25A 148.1(15) .
C18A C79A C80A C25A -4.9(18) .
C78A C79A C80A C72A 5.2(17) .
C18A C79A C80A C72A -147.7(11) .
C78A C79A C80A Dy1A 95.8(12) .
C18A C79A C80A Dy1A -57.1(10) .
C4P N1P C1P C20P -178.9(6) .
Ni1P N1P C1P C20P -2.7(10) .
C4P N1P C1P C2P -0.6(7) .
Ni1P N1P C1P C2P 175.6(4) .
C20P C1P C2P C3P 179.0(6) .
N1P C1P C2P C3P 0.7(8) .
C20P C1P C2P C21P 3.1(10) .
N1P C1P C2P C21P -175.3(6) .
C1P C2P C3P C4P -0.4(7) .
C21P C2P C3P C4P 175.3(7) .
C1P C2P C3P C23P -175.5(7) .
C21P C2P C3P C23P 0.2(12) .
C1P N1P C4P C5P 178.5(6) .
Ni1P N1P C4P C5P 2.3(10) .
C1P N1P C4P C3P 0.3(7) .
Ni1P N1P C4P C3P -175.9(4) .
C2P C3P C4P C5P -178.2(6) .
C23P C3P C4P C5P -2.8(10) .
C2P C3P C4P N1P 0.1(8) .
C23P C3P C4P N1P 175.5(6) .
N1P C4P C5P C6P -2.7(11) .
C3P C4P C5P C6P 175.3(6) .
C9P N4P C6P C5P -179.1(6) .
Ni1P N4P C6P C5P -0.6(10) .
C9P N4P C6P C7P -0.4(7) .
Ni1P N4P C6P C7P 178.1(4) .
C4P C5P C6P N4P 1.9(11) .
C4P C5P C6P C7P -176.7(6) .
N4P C6P C7P C8P -0.6(8) .
C5P C6P C7P C8P 178.2(6) .
N4P C6P C7P C25P -177.6(6) .
C5P C6P C7P C25P 1.2(11) .
C6P C7P C8P C9P 1.3(8) .
C25P C7P C8P C9P 178.1(7) .
C6P C7P C8P C27P -177.5(7) .
C25P C7P C8P C27P -0.7(13) .
C6P N4P C9P C10P 177.7(6) .
Ni1P N4P C9P C10P -0.8(10) .
C6P N4P C9P C8P 1.3(7) .
Ni1P N4P C9P C8P -177.2(5) .
C7P C8P C9P N4P -1.7(8) .
C27P C8P C9P N4P 177.2(6) .
C7P C8P C9P C10P -178.1(6) .
C27P C8P C9P C10P 0.7(11) .
N4P C9P C10P C11P -1.4(11) .
C8P C9P C10P C11P 174.6(7) .
C14P N3P C11P C10P -179.8(7) .
Ni1P N3P C11P C10P -2.4(10) .
C14P N3P C11P C12P -2.7(8) .
Ni1P N3P C11P C12P 174.8(5) .
C9P C10P C11P N3P 3.0(11) .
C9P C10P C11P C12P -173.8(7) .
N3P C11P C12P C13P 2.5(8) .
C10P C11P C12P C13P 179.8(7) .
N3P C11P C12P C29P -175.2(7) .
C10P C11P C12P C29P 2.1(11) .
C11P C12P C13P C14P -1.2(8) .
C29P C12P C13P C14P 176.3(7) .
C11P C12P C13P C31P -175.1(8) .
C29P C12P C13P C31P 2.5(13) .
C11P N3P C14P C15P -179.9(7) .
Ni1P N3P C14P C15P 2.7(10) .
C11P N3P C14P C13P 1.9(8) .
Ni1P N3P C14P C13P -175.6(5) .
C12P C13P C14P C15P -178.7(7) .
C31P C13P C14P C15P -4.4(11) .
C12P C13P C14P N3P -0.3(8) .
C31P C13P C14P N3P 174.0(7) .
N3P C14P C15P C16P -3.8(12) .
C13P C14P C15P C16P 174.2(7) .
C19P N2P C16P C15P -178.3(7) .
Ni1P N2P C16P C15P 0.6(10) .
C19P N2P C16P C17P -0.5(7) .
Ni1P N2P C16P C17P 178.4(5) .
C14P C15P C16P N2P 2.1(11) .
C14P C15P C16P C17P -175.5(7) .
N2P C16P C17P C18P 0.7(8) .
C15P C16P C17P C18P 178.5(7) .
N2P C16P C17P C33P -177.7(7) .
C15P C16P C17P C33P 0.1(12) .
C16P C17P C18P C19P -0.5(8) .
C33P C17P C18P C19P 177.8(7) .
C16P C17P C18P C35P -178.5(7) .
C33P C17P C18P C35P -0.2(13) .
C16P N2P C19P C20P 178.7(6) .
Ni1P N2P C19P C20P -0.2(10) .
C16P N2P C19P C18P 0.1(7) .
Ni1P N2P C19P C18P -178.8(5) .
C17P C18P C19P N2P 0.2(8) .
C35P C18P C19P N2P 178.3(6) .
C17P C18P C19P C20P -178.3(6) .
C35P C18P C19P C20P -0.2(11) .
N1P C1P C20P C19P 2.6(11) .
C2P C1P C20P C19P -175.5(6) .
N2P C19P C20P C1P -1.1(11) .
C18P C19P C20P C1P 177.3(7) .
C3P C2P C21P C22P -94.7(9) .
C1P C2P C21P C22P 80.4(8) .
C2P C3P C23P C24P 94.1(9) .
C4P C3P C23P C24P -80.2(8) .
C8P C7P C25P C26P -100.8(9) .
C6P C7P C25P C26P 75.5(9) .
C7P C8P C27P C28P 101.9(9) .
C9P C8P C27P C28P -76.7(9) .
C13P C12P C29P C30P -103.5(9) .
C11P C12P C29P C30P 73.6(9) .
C12P C13P C31P C32P 99.6(9) .
C14P C13P C31P C32P -73.3(9) .
C18P C17P C33P C34P -101.6(9) .
C16P C17P C33P C34P 76.5(9) .
C17P C18P C35P C36P 100.2(9) .
C19P C18P C35P C36P -77.4(9) .
C6S C1S C2S C3S 0.4(15) .
C1S C2S C3S C4S -1.2(14) .
C2S C3S C4S C5S 1.4(13) .
C3S C4S C5S C6S -0.8(13) .
C2S C1S C6S C5S 0.3(14) .
C4S C5S C6S C1S -0.1(13) .
C11S C12S C13S C11S -15(3) 2_755
C22S C21S C23S C22S 15(3) 2_755
C23S C21S C22S C23S -6(3) 2_755
C13S C12S C11S C13S 8(3) 2_755
