#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:05:22 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/14/1551410.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_1551410
loop_
_publ_author_name
'Schlesier, C.'
'Liu, F.'
'Dubrovin, V.'
'Spree, L.'
'Büchner, B'
'Avdoshenko, S. M.'
'Popov, A. A.'
_publ_section_title
;
 Mixed dysprosium-lanthanide nitride clusterfullerenes
 DyM₂N@C₈₀-Iₕ and
 Dy₂MN@C₈₀-Iₕ (M = Gd, Er, Tm, and Lu):
 synthesis, molecular structure, and quantum motion of the endohedral
 nitrogen atom.
;
_journal_issue                   27
_journal_name_full               Nanoscale
_journal_page_first              13139
_journal_page_last               13153
_journal_paper_doi               10.1039/c9nr03593a
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         ;DyEr2N@C80/NiOEP/2C6H6;
_chemical_formula_sum            'C128 H56 Dy Er2 Ho0 N5 Ni'
_chemical_formula_weight         2219.50
_chemical_name_common            ;DyEr2N@Ih(7)-C80/NiOEP/2C6H6;
_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-2018/1
_audit_update_record
;
2019-03-25 deposited with the CCDC.    2019-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.16(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.170(5)
_cell_length_b                   15.030(3)
_cell_length_c                   39.410(8)
_cell_measurement_reflns_used    96914
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.575
_cell_measurement_theta_min      1.058
_cell_volume                     14849(5)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  MAR225CCD
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.89429
_diffrn_reflns_av_R_equivalents  0.1252
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.885
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            96914
_diffrn_reflns_point_group_measured_fraction_full 0.885
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        32.451
_diffrn_reflns_theta_max         34.476
_diffrn_reflns_theta_min         2.063
_diffrn_source                   'BESSY BL MX-14.3'
_exptl_absorpt_coefficient_mu    6.367
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_description       block
_exptl_crystal_F_000             8712
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.547
_refine_diff_density_min         -3.956
_refine_diff_density_rms         0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1262
_refine_ls_number_reflns         13710
_refine_ls_number_restraints     1224
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1440
_refine_ls_R_factor_gt           0.1104
_refine_ls_shift/su_max          1.522
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0794P)²+1897.3413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2608
_refine_ls_wR_factor_ref         0.2825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9685
_reflns_number_total             13710
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nr03593a2.cif
_cod_data_source_block           dyer2n@c80
_cod_depositor_comments
'Adding full bibliography for 1551410--1551411.cif.'
_cod_database_code               1551410
_shelx_shelxl_version_number     2018/1
_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
N1 N 0.7043(4) 0.5055(7) 0.3451(3) 0.017(2) Uani 1 1 d . U . . .
Er1A Er 0.77003(5) 0.49189(13) 0.32007(3) 0.0345(4) Uani 0.805(3) 1 d . U P A .
Er2A Er 0.65810(6) 0.39817(7) 0.35559(3) 0.0298(3) Uani 0.4024(16) 1 d . U P A
.
Dy1C Dy 0.65810(6) 0.39817(7) 0.35559(3) 0.0298(3) Uani 0.4024(16) 1 d . U P A
.
Dy1A Dy 0.67519(7) 0.62653(8) 0.35849(3) 0.0329(3) Uani 0.4024(16) 1 d . U P A
.
Er2C Er 0.67519(7) 0.62653(8) 0.35849(3) 0.0329(3) Uani 0.4024(16) 1 d . U P A
.
Er1B Er 0.7697(2) 0.5267(4) 0.32055(14) 0.0229(13) Uani 0.195(3) 1 d . U P A 1
Dy1B Dy 0.6825(2) 0.3757(3) 0.35795(12) 0.0267(9) Uani 0.0976(16) 1 d . U P A 1
Er2D Er 0.6825(2) 0.3757(3) 0.35795(12) 0.0267(9) Uani 0.0976(16) 1 d . U P A 1
Dy1D Dy 0.6554(2) 0.6022(3) 0.35572(13) 0.0229(9) Uani 0.0976(16) 1 d . U P A 1
Er2B Er 0.6554(2) 0.6022(3) 0.35572(13) 0.0229(9) Uani 0.0976(16) 1 d . U P A 1
Ni1P Ni 0.51835(5) 0.50153(9) 0.45897(4) 0.0016(3) Uani 1 1 d . U . . .
N1P N 0.5187(4) 0.3701(6) 0.4577(3) 0.0072(10) Uani 1 1 d . U . . .
N2P N 0.5766(3) 0.5003(6) 0.4952(3) 0.0061(10) Uani 1 1 d . U . . .
N3P N 0.5197(4) 0.6340(6) 0.4588(3) 0.0065(10) Uani 1 1 d . U . . .
N4P N 0.4626(4) 0.5032(6) 0.4206(3) 0.0082(10) Uani 1 1 d . U . . .
C1P C 0.4881(4) 0.3148(7) 0.4360(3) 0.0079(10) Uani 1 1 d . U . . .
C2P C 0.5022(4) 0.2229(7) 0.4418(3) 0.0091(10) Uani 1 1 d . U . . .
C3P C 0.5418(4) 0.2226(7) 0.4681(3) 0.0086(10) Uani 1 1 d . U . . .
C4P C 0.5520(4) 0.3142(7) 0.4774(3) 0.0073(10) Uani 1 1 d . U . . .
C5P C 0.5901(4) 0.3394(7) 0.5021(3) 0.0068(10) Uani 1 1 d . U . . .
H5P H 0.609491 0.294107 0.514678 0.008 Uiso 1 1 calc R U . . .
C6P C 0.6026(4) 0.4272(7) 0.5102(3) 0.0067(10) Uani 1 1 d . U . . .
C7P C 0.6450(4) 0.4540(7) 0.5347(3) 0.0079(10) Uani 1 1 d . U . . .
C8P C 0.6453(4) 0.5436(7) 0.5348(3) 0.0079(10) Uani 1 1 d . U . . .
C9P C 0.6033(4) 0.5713(7) 0.5109(3) 0.0067(10) Uani 1 1 d . U . . .
C10P C 0.5907(4) 0.6602(7) 0.5036(3) 0.0072(10) Uani 1 1 d . U . . .
H10P H 0.610466 0.704794 0.516337 0.009 Uiso 1 1 calc R U . . .
C11P C 0.5518(4) 0.6869(7) 0.4794(3) 0.0073(10) Uani 1 1 d . U . . .
C12P C 0.5421(4) 0.7803(7) 0.4712(3) 0.0092(10) Uani 1 1 d . U . . .
C13P C 0.5025(4) 0.7807(7) 0.4452(3) 0.0094(10) Uani 1 1 d . U . . .
C14P C 0.4892(4) 0.6894(7) 0.4379(3) 0.0075(10) Uani 1 1 d . U . . .
C15P C 0.4520(4) 0.6630(7) 0.4132(3) 0.0079(11) Uani 1 1 d . U . . .
H15P H 0.432185 0.708347 0.400894 0.009 Uiso 1 1 calc R U . . .
C16P C 0.4400(4) 0.5756(7) 0.4041(3) 0.0083(10) Uani 1 1 d . U . . .
C17P C 0.4043(4) 0.5509(8) 0.3754(3) 0.0100(10) Uani 1 1 d . U . . .
C18P C 0.4033(4) 0.4601(8) 0.3749(3) 0.0097(10) Uani 1 1 d . U . . .
C19P C 0.4404(4) 0.4306(7) 0.4035(3) 0.0086(10) Uani 1 1 d . U . . .
C20P C 0.4502(4) 0.3440(7) 0.4109(3) 0.0084(11) Uani 1 1 d . U . . .
H20P H 0.429794 0.300411 0.398117 0.010 Uiso 1 1 calc R U . . .
C21P C 0.4795(5) 0.1476(7) 0.4211(4) 0.0110(13) Uani 1 1 d . U . . .
H21A H 0.440249 0.154201 0.418131 0.013 Uiso 1 1 calc R U . . .
H21B H 0.487599 0.091672 0.433789 0.013 Uiso 1 1 calc R U . . .
C22P C 0.5001(5) 0.1394(8) 0.3860(4) 0.0150(19) Uani 1 1 d . U . . .
H22A H 0.483276 0.088172 0.373977 0.022 Uiso 1 1 calc R U . . .
H22B H 0.491472 0.193686 0.372867 0.022 Uiso 1 1 calc R U . . .
H22C H 0.538905 0.131048 0.388552 0.022 Uiso 1 1 calc R U . . .
C23P C 0.5719(5) 0.1447(7) 0.4835(4) 0.0099(13) Uani 1 1 d . U . . .
H23A H 0.551221 0.089825 0.477799 0.012 Uiso 1 1 calc R U . . .
H23B H 0.575555 0.151126 0.508556 0.012 Uiso 1 1 calc R U . . .
C24P C 0.6273(5) 0.1353(8) 0.4709(4) 0.0145(19) Uani 1 1 d . U . . .
H24A H 0.645277 0.083355 0.481694 0.022 Uiso 1 1 calc R U . . .
H24B H 0.623901 0.127597 0.446124 0.022 Uiso 1 1 calc R U . . .
H24C H 0.648241 0.188913 0.476889 0.022 Uiso 1 1 calc R U . . .
C25P C 0.6842(4) 0.3897(7) 0.5533(3) 0.0088(13) Uani 1 1 d . U . . .
H25A H 0.664654 0.337063 0.560736 0.011 Uiso 1 1 calc R U . . .
H25B H 0.701587 0.419074 0.573899 0.011 Uiso 1 1 calc R U . . .
C26P C 0.7267(5) 0.3598(8) 0.5305(4) 0.0133(19) Uani 1 1 d . U . . .
H26A H 0.751356 0.318583 0.543154 0.020 Uiso 1 1 calc R U . . .
H26B H 0.709608 0.329856 0.510336 0.020 Uiso 1 1 calc R U . . .
H26C H 0.746507 0.411789 0.523487 0.020 Uiso 1 1 calc R U . . .
C27P C 0.6843(4) 0.6054(7) 0.5549(3) 0.0087(13) Uani 1 1 d . U . . .
H27A H 0.700894 0.574011 0.575238 0.010 Uiso 1 1 calc R U . . .
H27B H 0.665003 0.657948 0.562657 0.010 Uiso 1 1 calc R U . . .
C28P C 0.7282(5) 0.6357(8) 0.5320(3) 0.0114(18) Uani 1 1 d . U . . .
H28A H 0.753244 0.675528 0.545056 0.017 Uiso 1 1 calc R U . . .
H28B H 0.747396 0.583549 0.524605 0.017 Uiso 1 1 calc R U . . .
H28C H 0.711587 0.667292 0.512053 0.017 Uiso 1 1 calc R U . . .
C29P C 0.5722(5) 0.8558(7) 0.4885(4) 0.0114(13) Uani 1 1 d . U . . .
H29A H 0.576571 0.844103 0.513309 0.014 Uiso 1 1 calc R U . . .
H29B H 0.550972 0.910936 0.484799 0.014 Uiso 1 1 calc R U . . .
C30P C 0.6270(5) 0.8705(8) 0.4760(4) 0.017(2) Uani 1 1 d . U . . .
H30A H 0.644572 0.920651 0.488251 0.025 Uiso 1 1 calc R U . . .
H30B H 0.648634 0.816727 0.480032 0.025 Uiso 1 1 calc R U . . .
H30C H 0.623012 0.883621 0.451496 0.025 Uiso 1 1 calc R U . . .
C31P C 0.4780(5) 0.8588(8) 0.4265(4) 0.0114(13) Uani 1 1 d . U . . .
H31A H 0.485155 0.912887 0.440470 0.014 Uiso 1 1 calc R U . . .
H31B H 0.438810 0.850347 0.423395 0.014 Uiso 1 1 calc R U . . .
C32P C 0.4983(5) 0.8735(9) 0.3920(4) 0.019(2) Uani 1 1 d . U . . .
H32A H 0.480595 0.925543 0.381063 0.028 Uiso 1 1 calc R U . . .
H32B H 0.536887 0.883474 0.394758 0.028 Uiso 1 1 calc R U . . .
H32C H 0.490495 0.820870 0.377666 0.028 Uiso 1 1 calc R U . . .
C33P C 0.3780(5) 0.6160(8) 0.3514(4) 0.0120(13) Uani 1 1 d . U . . .
H33A H 0.363734 0.665309 0.364551 0.014 Uiso 1 1 calc R U . . .
H33B H 0.347405 0.586743 0.338326 0.014 Uiso 1 1 calc R U . . .
C34P C 0.4145(5) 0.6546(9) 0.3265(4) 0.017(2) Uani 1 1 d . U . . .
H34A H 0.394563 0.697044 0.311399 0.026 Uiso 1 1 calc R U . . .
H34B H 0.444492 0.685155 0.339162 0.026 Uiso 1 1 calc R U . . .
H34C H 0.428145 0.606497 0.312906 0.026 Uiso 1 1 calc R U . . .
C35P C 0.3752(4) 0.3993(8) 0.3505(3) 0.0101(13) Uani 1 1 d . U . . .
H35A H 0.345814 0.431684 0.337547 0.012 Uiso 1 1 calc R U . . .
H35B H 0.359311 0.350469 0.363137 0.012 Uiso 1 1 calc R U . . .
C36P C 0.4133(5) 0.3581(8) 0.3248(4) 0.016(2) Uani 1 1 d . U . . .
H36A H 0.392713 0.317909 0.308983 0.023 Uiso 1 1 calc R U . . .
H36B H 0.428536 0.406014 0.311873 0.023 Uiso 1 1 calc R U . . .
H36C H 0.442034 0.324796 0.337464 0.023 Uiso 1 1 calc R U . . .
C1A C 0.5939(7) 0.4723(13) 0.4110(5) 0.039(4) Uani 1 1 d . U . . .
C2A C 0.6245(8) 0.4011(15) 0.4205(6) 0.047(4) Uani 1 1 d . U . . .
C3A C 0.6134(9) 0.3231(14) 0.3965(6) 0.052(4) Uani 1 1 d . U . . .
C4A C 0.5700(8) 0.3614(14) 0.3713(6) 0.049(4) Uani 1 1 d . U . . .
C5A C 0.5610(8) 0.4466(15) 0.3797(6) 0.050(4) Uani 1 1 d . U . . .
C6A C 0.5466(6) 0.5115(13) 0.3561(5) 0.041(4) Uani 1 1 d . U . . .
C7A C 0.5419(6) 0.4987(13) 0.3213(5) 0.037(4) Uani 1 1 d . U . . .
C8A C 0.5578(7) 0.4031(14) 0.3121(6) 0.045(4) Uani 1 1 d . U . . .
C9A C 0.5717(6) 0.3337(11) 0.3376(5) 0.034(4) Uani 1 1 d . U . . .
C10A C 0.6130(8) 0.2697(13) 0.3303(7) 0.053(4) Uani 1 1 d . U . . .
C11A C 0.6392(8) 0.2825(11) 0.2967(5) 0.040(4) Uani 1 1 d . U . . .
C12A C 0.6218(8) 0.3517(13) 0.2732(5) 0.042(4) Uani 1 1 d . U . . .
C13A C 0.5781(8) 0.4114(14) 0.2818(6) 0.048(4) Uani 1 1 d . U . . .
C14A C 0.5786(7) 0.5023(12) 0.2703(5) 0.038(4) Uani 1 1 d . U . . .
C15A C 0.6209(9) 0.5366(15) 0.2524(6) 0.052(4) Uani 1 1 d . U . . .
C16A C 0.6583(9) 0.4844(15) 0.2426(6) 0.051(4) Uani 1 1 d . U . . .
C17A C 0.6575(10) 0.3883(13) 0.2539(6) 0.053(4) Uani 1 1 d . U . . .
C18A C 0.7134(10) 0.3599(13) 0.2584(6) 0.051(4) Uani 1 1 d . U . . .
C19A C 0.7480(9) 0.4326(13) 0.2513(5) 0.045(4) Uani 1 1 d . U . . .
C20A C 0.7132(8) 0.5085(12) 0.2416(5) 0.035(3) Uani 1 1 d . U . . .
C21A C 0.7305(9) 0.5949(13) 0.2506(5) 0.044(4) Uani 1 1 d . U . . .
C22A C 0.7812(9) 0.6077(14) 0.2664(6) 0.049(4) Uani 1 1 d . U . . .
C23A C 0.8176(9) 0.5410(16) 0.2739(6) 0.053(4) Uani 1 1 d . U . . .
C24A C 0.8019(9) 0.4472(15) 0.2673(6) 0.051(4) Uani 1 1 d . U . . .
C25A C 0.8225(10) 0.3807(16) 0.2925(7) 0.063(5) Uani 1 1 d . U . . .
C26A C 0.8498(8) 0.4034(14) 0.3216(6) 0.047(4) Uani 1 1 d . U . . .
C27A C 0.8670(7) 0.5006(13) 0.3317(6) 0.041(4) Uani 1 1 d . U . . .
C28A C 0.8510(8) 0.5611(16) 0.3067(7) 0.056(4) Uani 1 1 d . U . . .
C29A C 0.8323(8) 0.6445(14) 0.3153(6) 0.054(4) Uani 1 1 d . U . . .
C30A C 0.8308(7) 0.6696(11) 0.3511(5) 0.037(4) Uani 1 1 d . U . . .
C31A C 0.8459(8) 0.6119(14) 0.3771(6) 0.053(4) Uani 1 1 d . U . . .
C32A C 0.8647(6) 0.5178(14) 0.3669(6) 0.042(4) Uani 1 1 d . U . . .
C33A C 0.8494(7) 0.4572(16) 0.3920(6) 0.054(4) Uani 1 1 d . U . . .
C34A C 0.8273(6) 0.5081(12) 0.4178(6) 0.039(4) Uani 1 1 d . U . . .
C35A C 0.8255(7) 0.6026(13) 0.4077(6) 0.047(4) Uani 1 1 d . U . . .
C36A C 0.7869(8) 0.6611(12) 0.4144(6) 0.046(4) Uani 1 1 d . U . . .
C37A C 0.7445(8) 0.6261(12) 0.4348(5) 0.041(4) Uani 1 1 d . U . . .
C38A C 0.7476(8) 0.5283(14) 0.4459(5) 0.046(4) Uani 1 1 d . U . . .
C39A C 0.7860(7) 0.4755(14) 0.4357(6) 0.046(4) Uani 1 1 d . U . . .
C40A C 0.7690(8) 0.3811(13) 0.4298(6) 0.046(4) Uani 1 1 d . U . . .
C41A C 0.7162(9) 0.3534(12) 0.4305(5) 0.046(4) Uani 1 1 d . U . . .
C42A C 0.6722(7) 0.4147(11) 0.4378(5) 0.033(3) Uani 1 1 d . U . . .
C43A C 0.6925(7) 0.5005(11) 0.4468(4) 0.028(3) Uani 1 1 d . U . . .
C44A C 0.6596(8) 0.5761(12) 0.4374(5) 0.036(4) Uani 1 1 d . U . . .
C45A C 0.6094(7) 0.5648(13) 0.4182(5) 0.038(4) Uani 1 1 d . U . . .
C46A C 0.5921(8) 0.6338(15) 0.3956(6) 0.049(4) Uani 1 1 d . U . . .
C47A C 0.6188(7) 0.7110(13) 0.3910(6) 0.042(4) Uani 1 1 d . U . . .
C48A C 0.6747(9) 0.7247(12) 0.4055(6) 0.049(4) Uani 1 1 d . U . . .
C49A C 0.6935(9) 0.6497(12) 0.4299(5) 0.042(4) Uani 1 1 d . U . . .
C50A C 0.7671(8) 0.7281(11) 0.3922(5) 0.041(4) Uani 1 1 d . U . . .
C51A C 0.7114(8) 0.7606(12) 0.3877(6) 0.045(4) Uani 1 1 d . U . . .
C52A C 0.7021(7) 0.7817(11) 0.3499(6) 0.041(4) Uani 1 1 d . U . . .
C53A C 0.7505(7) 0.7637(11) 0.3361(6) 0.041(4) Uani 1 1 d . U . . .
C54A C 0.7888(8) 0.7331(12) 0.3597(6) 0.045(4) Uani 1 1 d . U . . .
C55A C 0.7896(8) 0.6790(13) 0.2935(6) 0.047(4) Uani 1 1 d . U . . .
C56A C 0.7472(9) 0.7354(12) 0.3008(6) 0.051(4) Uani 1 1 d . U . . .
C57A C 0.6990(9) 0.7260(12) 0.2845(6) 0.047(4) Uani 1 1 d . U . . .
C58A C 0.6888(9) 0.6555(12) 0.2585(5) 0.044(4) Uani 1 1 d . U . . .
C59A C 0.6374(10) 0.6293(13) 0.2595(6) 0.053(4) Uani 1 1 d . U . . .
C60A C 0.6120(8) 0.6743(13) 0.2833(5) 0.042(4) Uani 1 1 d . U . . .
C61A C 0.6479(7) 0.7382(11) 0.2996(5) 0.036(3) Uani 1 1 d . U . . .
C62A C 0.6508(8) 0.7688(12) 0.3367(6) 0.049(4) Uani 1 1 d . U . . .
C63A C 0.6088(8) 0.7351(13) 0.3551(6) 0.048(4) Uani 1 1 d . U . . .
C64A C 0.5721(6) 0.6698(10) 0.3382(5) 0.029(3) Uani 1 1 d . U . . .
C65A C 0.5714(7) 0.6380(13) 0.3045(5) 0.042(4) Uani 1 1 d . U . . .
C66A C 0.5550(7) 0.5491(15) 0.2966(6) 0.047(4) Uani 1 1 d . U . . .
C67A C 0.5613(6) 0.6087(14) 0.3656(5) 0.042(4) Uani 1 1 d . U . . .
C68A C 0.6528(8) 0.2401(11) 0.3527(6) 0.041(4) Uani 1 1 d . U . . .
C69A C 0.6538(8) 0.2700(12) 0.3903(6) 0.046(4) Uani 1 1 d . U . . .
C70A C 0.7052(9) 0.2850(11) 0.4055(6) 0.045(4) Uani 1 1 d . U . . .
C71A C 0.7582(7) 0.2758(10) 0.3892(5) 0.033(3) Uani 1 1 d . U . . .
C72A C 0.7524(8) 0.2531(12) 0.3530(6) 0.049(4) Uani 1 1 d . U . . .
C73A C 0.7040(8) 0.2344(11) 0.3397(6) 0.046(4) Uani 1 1 d . U . . .
C74A C 0.6930(9) 0.2618(12) 0.3022(6) 0.052(4) Uani 1 1 d . U . . .
C75A C 0.7312(9) 0.2969(13) 0.2846(6) 0.049(4) Uani 1 1 d . U . . .
C76A C 0.7847(9) 0.3122(13) 0.2985(6) 0.052(4) Uani 1 1 d . U . . .
C77A C 0.7932(8) 0.2883(13) 0.3353(7) 0.054(4) Uani 1 1 d . U . . .
C78A C 0.8332(7) 0.3457(12) 0.3506(6) 0.041(4) Uani 1 1 d . U . . .
C79A C 0.8350(7) 0.3750(14) 0.3842(6) 0.051(4) Uani 1 1 d . U . . .
C80A C 0.7935(7) 0.3353(11) 0.4060(5) 0.036(4) Uani 1 1 d . U . . .
C1S C 0.7070(7) 0.0074(11) 0.3319(4) 0.031(4) Uani 1 1 d . . . . .
H1S H 0.730739 0.010270 0.314535 0.038 Uiso 1 1 calc R U . . .
C2S C 0.6529(7) 0.0059(13) 0.3237(5) 0.037(4) Uani 1 1 d . . . . .
H2S H 0.639323 0.005753 0.300388 0.045 Uiso 1 1 calc R U . . .
C3S C 0.6175(6) 0.0045(12) 0.3489(5) 0.033(4) Uani 1 1 d . . . . .
H3S H 0.580067 0.005178 0.343031 0.040 Uiso 1 1 calc R U . . .
C4S C 0.6377(6) 0.0022(9) 0.3817(4) 0.023(3) Uani 1 1 d . . . . .
H4S H 0.613883 -0.000212 0.399080 0.028 Uiso 1 1 calc R U . . .
C5S C 0.6925(5) 0.0031(9) 0.3910(4) 0.019(3) Uani 1 1 d . . . . .
H5S H 0.705839 0.002556 0.414368 0.022 Uiso 1 1 calc R U . . .
C6S C 0.7268(6) 0.0049(11) 0.3658(5) 0.030(4) Uani 1 1 d . . . . .
H6S H 0.764220 0.004283 0.371643 0.036 Uiso 1 1 calc R U . . .
C7S C 0.5505(13) 0.143(2) 0.2474(12) 0.126(19) Uani 1 1 d . . . . .
H7S H 0.588177 0.146368 0.247685 0.151 Uiso 1 1 calc R U . . .
C8S C 0.5282(11) 0.137(2) 0.2806(9) 0.088(10) Uani 1 1 d . . . . .
H8S H 0.550276 0.129719 0.301252 0.106 Uiso 1 1 calc R U . . .
C9S C 0.4749(9) 0.144(2) 0.2802(7) 0.071(8) Uani 1 1 d . . . . .
H9S H 0.457888 0.148598 0.300701 0.086 Uiso 1 1 calc R U . . .
C10S C 0.5519(10) -0.131(2) 0.2495(10) 0.108(15) Uani 1 1 d . . . . .
H10S H 0.589639 -0.126966 0.249732 0.130 Uiso 1 1 calc R U . . .
C11S C 0.5307(10) -0.1323(19) 0.2809(10) 0.097(12) Uani 1 1 d . . . . .
H11S H 0.553073 -0.131960 0.301601 0.116 Uiso 1 1 calc R U . . .
C12S C 0.4758(8) -0.1342(17) 0.2808(8) 0.066(7) Uani 1 1 d . . . . .
H12S H 0.458846 -0.137870 0.301286 0.079 Uiso 1 1 calc R U . . .
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'
Ni Ni 0.2530 1.6900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.3790 6.5120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.7090 7.4480 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Dy1D N1 Er1B 122.6(5) .
Dy1D N1 Er1A 137.3(6) .
Er1B N1 Er1A 14.97(15) .
Dy1D N1 Dy1A 17.60(16) .
Er1B N1 Dy1A 108.1(5) .
Er1A N1 Dy1A 123.1(5) .
Dy1D N1 Er2A 99.3(4) .
Er1B N1 Er2A 136.5(5) .
Er1A N1 Er2A 121.6(5) .
Dy1A N1 Er2A 115.1(5) .
Dy1D N1 Dy1B 116.9(5) .
Er1B N1 Dy1B 120.4(5) .
Er1A N1 Dy1B 105.5(5) .
Dy1A N1 Dy1B 131.0(5) .
Er2A N1 Dy1B 19.37(17) .
Er1B Er1A N1 82.3(7) .
Er1B Er1A C23A 74.2(9) .
N1 Er1A C23A 146.6(7) .
Er1B Er1A C28A 65.6(9) .
N1 Er1A C28A 145.0(7) .
C23A Er1A C28A 36.9(8) .
Er1B Er1A C24A 108.6(9) .
N1 Er1A C24A 144.1(7) .
C23A Er1A C24A 36.2(8) .
C28A Er1A C24A 64.6(9) .
Er1B Er1A C26A 124.5(9) .
N1 Er1A C26A 139.9(6) .
C23A Er1A C26A 73.5(8) .
C28A Er1A C26A 61.3(8) .
C24A Er1A C26A 61.5(7) .
Er1B Er1A C25A 135.1(9) .
N1 Er1A C25A 142.1(7) .
C23A Er1A C25A 62.8(8) .
C28A Er1A C25A 72.2(9) .
C24A Er1A C25A 35.3(8) .
C26A Er1A C25A 31.8(8) .
Er1B Er1A C27A 87.5(8) .
N1 Er1A C27A 138.9(6) .
C23A Er1A C27A 64.2(8) .
C28A Er1A C27A 33.0(7) .
C24A Er1A C27A 76.7(8) .
C26A Er1A C27A 37.6(7) .
C25A Er1A C27A 63.2(8) .
Er1B Er1A C22A 53.3(8) .
N1 Er1A C22A 117.1(5) .
C23A Er1A C22A 29.6(7) .
C28A Er1A C22A 53.9(8) .
C24A Er1A C22A 56.5(7) .
C26A Er1A C22A 103.0(7) .
C25A Er1A C22A 89.6(8) .
C27A Er1A C22A 86.6(7) .
Er1B Er1A C29A 36.1(8) .
N1 Er1A C29A 116.2(6) .
C23A Er1A C29A 51.0(8) .
C28A Er1A C29A 29.8(7) .
C24A Er1A C29A 86.5(8) .
C26A Er1A C29A 89.1(7) .
C25A Er1A C29A 101.6(8) .
C27A Er1A C29A 54.0(7) .
C22A Er1A C29A 48.5(7) .
Er1B Er1A C19A 110.1(8) .
N1 Er1A C19A 113.5(6) .
C23A Er1A C19A 56.0(7) .
C28A Er1A C19A 91.3(8) .
C24A Er1A C19A 30.6(7) .
C26A Er1A C19A 86.7(7) .
C25A Er1A C19A 55.4(8) .
C27A Er1A C19A 107.4(6) .
C22A Er1A C19A 59.8(7) .
C29A Er1A C19A 104.7(7) .
Er1B Er1A C76A 162.7(9) .
N1 Er1A C76A 112.0(5) .
C23A Er1A C76A 88.8(7) .
C28A Er1A C76A 102.1(7) .
C24A Er1A C76A 54.2(7) .
C26A Er1A C76A 50.0(7) .
C25A Er1A C76A 30.1(7) .
C27A Er1A C76A 87.3(7) .
C22A Er1A C76A 109.9(7) .
C29A Er1A C76A 131.7(7) .
C19A Er1A C76A 56.2(6) .
Dy1B Er2A N1 84.2(5) .
Dy1B Er2A C3A 98.5(7) .
N1 Er2A C3A 146.6(7) .
Dy1B Er2A C69A 67.5(6) .
N1 Er2A C69A 144.2(7) .
C3A Er2A C69A 32.9(7) .
Dy1B Er2A C68A 64.6(6) .
N1 Er2A C68A 143.6(6) .
C3A Er2A C68A 61.5(8) .
C69A Er2A C68A 37.9(7) .
Dy1B Er2A C10A 92.6(6) .
N1 Er2A C10A 143.2(7) .
C3A Er2A C10A 70.2(8) .
C69A Er2A C10A 62.8(8) .
C68A Er2A C10A 32.7(7) .
Dy1B Er2A C4A 132.1(7) .
N1 Er2A C4A 141.2(6) .
C3A Er2A C4A 37.3(8) .
C69A Er2A C4A 64.9(7) .
C68A Er2A C4A 74.7(7) .
C10A Er2A C4A 61.0(8) .
Dy1B Er2A C9A 126.8(6) .
N1 Er2A C9A 139.8(6) .
C3A Er2A C9A 62.3(7) .
C69A Er2A C9A 76.0(7) .
C68A Er2A C9A 62.8(6) .
C10A Er2A C9A 35.2(6) .
C4A Er2A C9A 33.5(7) .
Dy1B Er2A C2A 102.9(6) .
N1 Er2A C2A 113.5(5) .
C3A Er2A C2A 33.2(7) .
C69A Er2A C2A 56.4(7) .
C68A Er2A C2A 92.3(7) .
C10A Er2A C2A 102.9(7) .
C4A Er2A C2A 53.3(7) .
C9A Er2A C2A 86.3(6) .
Dy1B Er2A C70A 45.5(6) .
N1 Er2A C70A 114.2(6) .
C3A Er2A C70A 54.4(7) .
C69A Er2A C70A 30.1(6) .
C68A Er2A C70A 56.1(7) .
C10A Er2A C70A 87.6(7) .
C4A Er2A C70A 91.2(7) .
C9A Er2A C70A 106.0(6) .
C2A Er2A C70A 60.2(7) .
Dy1B Er2A C5A 149.8(6) .
N1 Er2A C5A 113.0(5) .
C3A Er2A C5A 53.3(7) .
C69A Er2A C5A 86.0(7) .
C68A Er2A C5A 103.2(7) .
C10A Er2A C5A 87.4(7) .
C4A Er2A C5A 28.8(7) .
C9A Er2A C5A 54.3(7) .
C2A Er2A C5A 48.1(7) .
C70A Er2A C5A 104.4(6) .
Dy1D Dy1A N1 74.3(5) .
Dy1D Dy1A C63A 81.0(7) .
N1 Dy1A C63A 151.5(7) .
Dy1D Dy1A C62A 107.0(7) .
N1 Dy1A C62A 142.8(7) .
C63A Dy1A C62A 35.4(7) .
Dy1D Dy1A C47A 84.4(7) .
N1 Dy1A C47A 149.6(6) .
C63A Dy1A C47A 36.2(7) .
C62A Dy1A C47A 64.1(8) .
Dy1D Dy1A C48A 116.4(7) .
N1 Dy1A C48A 141.4(7) .
C63A Dy1A C48A 63.5(8) .
C62A Dy1A C48A 72.7(8) .
C47A Dy1A C48A 36.5(7) .
Dy1D Dy1A C51A 145.7(7) .
N1 Dy1A C51A 136.3(6) .
C63A Dy1A C51A 71.7(7) .
C62A Dy1A C51A 60.1(8) .
C47A Dy1A C51A 61.4(7) .
C48A Dy1A C51A 31.9(7) .
Dy1D Dy1A C52A 139.7(6) .
N1 Dy1A C52A 134.2(5) .
C63A Dy1A C52A 62.2(7) .
C62A Dy1A C52A 32.7(6) .
C47A Dy1A C52A 75.6(7) .
C48A Dy1A C52A 62.5(7) .
C51A Dy1A C52A 36.0(7) .
Dy1D Dy1A C46A 57.5(7) .
N1 Dy1A C46A 119.7(6) .
C63A Dy1A C46A 53.6(7) .
C62A Dy1A C46A 88.4(7) .
C47A Dy1A C46A 30.7(7) .
C48A Dy1A C46A 59.0(7) .
C51A Dy1A C46A 89.2(7) .
C52A Dy1A C46A 106.0(7) .
Dy1D Dy1A C64A 50.3(5) .
N1 Dy1A C64A 119.4(5) .
C63A Dy1A C64A 32.5(6) .
C62A Dy1A C64A 57.9(6) .
C47A Dy1A C64A 55.2(6) .
C48A Dy1A C64A 90.5(7) .
C51A Dy1A C64A 104.2(6) .
C52A Dy1A C64A 90.0(5) .
C46A Dy1A C64A 51.4(6) .
Dy1D Dy1A C49A 107.7(7) .
N1 Dy1A C49A 109.5(5) .
C63A Dy1A C49A 91.3(7) .
C62A Dy1A C49A 105.3(7) .
C47A Dy1A C49A 56.5(6) .
C48A Dy1A C49A 32.7(6) .
C51A Dy1A C49A 54.1(7) .
C52A Dy1A C49A 89.9(7) .
C46A Dy1A C49A 61.0(7) .
C64A Dy1A C49A 109.1(6) .
Er1A Er1B N1 82.7(7) .
Er1A Er1B C28A 102.0(9) .
N1 Er1B C28A 165.1(8) .
Er1A Er1B C23A 93.2(9) .
N1 Er1B C23A 155.8(8) .
C28A Er1B C23A 38.9(9) .
Er1A Er1B C29A 136.5(9) .
N1 Er1B C29A 137.2(7) .
C28A Er1B C29A 34.8(8) .
C23A Er1B C29A 57.6(9) .
Er1A Er1B C27A 80.3(8) .
N1 Er1B C27A 136.8(7) .
C28A Er1B C27A 33.4(7) .
C23A Er1B C27A 64.9(8) .
C29A Er1B C27A 59.0(7) .
Er1A Er1B C22A 117.0(9) .
N1 Er1B C22A 130.7(7) .
C28A Er1B C22A 59.8(8) .
C23A Er1B C22A 32.9(7) .
C29A Er1B C22A 55.8(8) .
C27A Er1B C22A 92.3(7) .
Er1A Er1B C55A 149.8(9) .
N1 Er1B C55A 122.3(6) .
C28A Er1B C55A 58.6(8) .
C23A Er1B C55A 56.9(8) .
C29A Er1B C55A 32.6(7) .
C27A Er1B C55A 89.4(7) .
C22A Er1B C55A 34.6(7) .
Er1A Er1B C24A 60.4(8) .
N1 Er1B C24A 130.0(7) .
C28A Er1B C24A 63.3(9) .
C23A Er1B C24A 34.5(8) .
C29A Er1B C24A 90.9(8) .
C27A Er1B C24A 72.3(7) .
C22A Er1B C24A 57.8(7) .
C55A Er1B C24A 89.4(7) .
Er1A Er1B C26A 46.4(8) .
N1 Er1B C26A 121.3(6) .
C28A Er1B C26A 58.0(8) .
C23A Er1B C26A 68.8(8) .
C29A Er1B C26A 90.8(7) .
C27A Er1B C26A 34.5(6) .
C22A Er1B C26A 101.7(7) .
C55A Er1B C26A 115.9(7) .
C24A Er1B C26A 54.6(7) .
Er1A Er1B C25A 37.4(8) .
N1 Er1B C25A 119.8(7) .
C28A Er1B C25A 67.1(8) .
C23A Er1B C25A 57.5(8) .
C29A Er1B C25A 101.7(8) .
C27A Er1B C25A 57.1(7) .
C22A Er1B C25A 87.1(8) .
C55A Er1B C25A 114.1(8) .
C24A Er1B C25A 30.9(7) .
C26A Er1B C25A 27.5(7) .
Er1A Er1B C30A 139.5(9) .
N1 Er1B C30A 110.5(5) .
C28A Er1B C30A 57.0(8) .
C23A Er1B C30A 88.1(7) .
C29A Er1B C30A 31.0(7) .
C27A Er1B C30A 63.7(6) .
C22A Er1B C30A 84.0(7) .
C55A Er1B C30A 52.5(7) .
C24A Er1B C30A 119.5(7) .
C26A Er1B C30A 97.8(6) .
C25A Er1B C30A 119.6(7) .
Er2A Dy1B N1 76.5(5) .
Er2A Dy1B C68A 98.5(7) .
N1 Dy1B C68A 160.5(7) .
Er2A Dy1B C69A 95.4(7) .
N1 Dy1B C69A 156.5(7) .
C68A Dy1B C69A 41.4(8) .
Er2A Dy1B C73A 128.7(7) .
N1 Dy1B C73A 134.6(7) .
C68A Dy1B C73A 37.0(7) .
C69A Dy1B C73A 67.4(8) .
Er2A Dy1B C70A 122.3(7) .
N1 Dy1B C70A 133.0(7) .
C68A Dy1B C70A 65.7(8) .
C69A Dy1B C70A 35.6(7) .
C73A Dy1B C70A 70.7(8) .
Er2A Dy1B C3A 65.7(6) .
N1 Dy1B C3A 129.9(7) .
C68A Dy1B C3A 61.0(8) .
C69A Dy1B C3A 31.7(7) .
C73A Dy1B C3A 95.2(8) .
C70A Dy1B C3A 58.1(7) .
Er2A Dy1B C10A 71.4(6) .
N1 Dy1B C10A 131.6(7) .
C68A Dy1B C10A 32.1(7) .
C69A Dy1B C10A 63.0(8) .
C73A Dy1B C10A 57.5(7) .
C70A Dy1B C10A 95.0(8) .
C3A Dy1B C10A 65.0(8) .
Er2A Dy1B C72A 159.2(7) .
N1 Dy1B C72A 117.0(6) .
C68A Dy1B C72A 63.4(7) .
C69A Dy1B C72A 77.8(7) .
C73A Dy1B C72A 30.6(7) .
C70A Dy1B C72A 61.6(8) .
C3A Dy1B C72A 109.4(7) .
C10A Dy1B C72A 88.1(7) .
Er2A Dy1B C71A 157.5(6) .
N1 Dy1B C71A 116.6(6) .
C68A Dy1B C71A 74.9(7) .
C69A Dy1B C71A 65.2(7) .
C73A Dy1B C71A 56.4(7) .
C70A Dy1B C71A 35.3(7) .
C3A Dy1B C71A 92.8(7) .
C10A Dy1B C71A 106.5(6) .
C72A Dy1B C71A 32.6(7) .
Er2A Dy1B C74A 109.4(7) .
N1 Dy1B C74A 109.4(6) .
C68A Dy1B C74A 54.0(7) .
C69A Dy1B C74A 94.1(8) .
C73A Dy1B C74A 33.0(7) .
C70A Dy1B C74A 103.7(7) .
C3A Dy1B C74A 113.3(7) .
C10A Dy1B C74A 52.6(7) .
C72A Dy1B C74A 52.5(7) .
C71A Dy1B C74A 84.5(7) .
Dy1A Dy1D N1 88.1(5) .
Dy1A Dy1D C63A 83.7(7) .
N1 Dy1D C63A 163.4(7) .
Dy1A Dy1D C64A 118.2(6) .
N1 Dy1D C64A 143.6(7) .
C63A Dy1D C64A 36.4(7) .
Dy1A Dy1D C46A 109.9(8) .
N1 Dy1D C46A 138.8(7) .
C63A Dy1D C46A 57.7(7) .
C64A Dy1D C46A 58.7(7) .
Dy1A Dy1D C47A 80.7(7) .
N1 Dy1D C47A 155.4(7) .
C63A Dy1D C47A 36.1(7) .
C64A Dy1D C47A 59.9(7) .
C46A Dy1D C47A 33.2(7) .
Dy1A Dy1D C67A 136.4(8) .
N1 Dy1D C67A 134.2(6) .
C63A Dy1D C67A 57.8(7) .
C64A Dy1D C67A 35.3(6) .
C46A Dy1D C67A 33.8(7) .
C47A Dy1D C67A 56.4(7) .
Dy1A Dy1D C62A 59.9(6) .
N1 Dy1D C62A 131.1(6) .
C63A Dy1D C62A 33.0(7) .
C64A Dy1D C62A 59.4(6) .
C46A Dy1D C62A 89.0(7) .
C47A Dy1D C62A 60.1(8) .
C67A Dy1D C62A 89.4(7) .
Dy1A Dy1D C48A 51.7(6) .
N1 Dy1D C48A 125.5(7) .
C63A Dy1D C48A 58.5(8) .
C64A Dy1D C48A 90.9(7) .
C46A Dy1D C48A 58.2(7) .
C47A Dy1D C48A 33.2(6) .
C67A Dy1D C48A 88.3(7) .
C62A Dy1D C48A 63.7(7) .
Dy1A Dy1D C65A 123.2(7) .
N1 Dy1D C65A 115.3(6) .
C63A Dy1D C65A 59.0(7) .
C64A Dy1D C65A 29.7(6) .
C46A Dy1D C65A 86.1(7) .
C47A Dy1D C65A 89.0(6) .
C67A Dy1D C65A 55.5(6) .
C62A Dy1D C65A 66.6(6) .
C48A Dy1D C65A 117.4(7) .
Dy1A Dy1D C45A 110.2(7) .
N1 Dy1D C45A 110.2(5) .
C63A Dy1D C45A 86.2(7) .
C64A Dy1D C45A 85.3(6) .
C46A Dy1D C45A 29.3(6) .
C47A Dy1D C45A 55.1(7) .
C67A Dy1D C45A 52.9(6) .
C62A Dy1D C45A 115.0(6) .
C48A Dy1D C45A 64.6(6) .
C65A Dy1D C45A 108.3(6) .
N2P Ni1P N4P 176.9(4) .
N2P Ni1P N1P 90.2(4) .
N4P Ni1P N1P 89.9(4) .
N2P Ni1P N3P 90.0(4) .
N4P Ni1P N3P 89.8(4) .
N1P Ni1P N3P 177.8(4) .
C1P N1P C4P 105.0(9) .
C1P N1P Ni1P 128.0(8) .
C4P N1P Ni1P 126.9(8) .
C9P N2P C6P 103.5(10) .
C9P N2P Ni1P 128.6(8) .
C6P N2P Ni1P 127.9(8) .
C11P N3P C14P 106.2(9) .
C11P N3P Ni1P 126.6(8) .
C14P N3P Ni1P 127.3(8) .
C16P N4P C19P 105.4(10) .
C16P N4P Ni1P 127.9(8) .
C19P N4P Ni1P 126.6(8) .
N1P C1P C20P 124.3(10) .
N1P C1P C2P 111.5(10) .
C20P C1P C2P 124.1(11) .
C3P C2P C1P 105.8(10) .
C3P C2P C21P 129.2(10) .
C1P C2P C21P 124.8(11) .
C2P C3P C4P 106.8(10) .
C2P C3P C23P 128.0(11) .
C4P C3P C23P 125.1(11) .
C5P C4P N1P 126.1(10) .
C5P C4P C3P 123.1(10) .
N1P C4P C3P 110.8(10) .
C4P C5P C6P 124.1(11) .
C4P C5P H5P 118.0 .
C6P C5P H5P 118.0 .
N2P C6P C5P 124.8(11) .
N2P C6P C7P 111.1(10) .
C5P C6P C7P 124.2(10) .
C8P C7P C6P 106.6(10) .
C8P C7P C25P 129.1(11) .
C6P C7P C25P 124.0(10) .
C7P C8P C9P 106.9(11) .
C7P C8P C27P 127.9(11) .
C9P C8P C27P 125.2(10) .
N2P C9P C10P 123.9(11) .
N2P C9P C8P 112.0(10) .
C10P C9P C8P 124.1(11) .
C11P C10P C9P 124.0(11) .
C11P C10P H10P 118.0 .
C9P C10P H10P 118.0 .
N3P C11P C10P 126.9(10) .
N3P C11P C12P 110.7(10) .
C10P C11P C12P 122.4(11) .
C13P C12P C11P 105.6(10) .
C13P C12P C29P 130.3(11) .
C11P C12P C29P 124.1(11) .
C12P C13P C14P 106.7(10) .
C12P C13P C31P 128.2(11) .
C14P C13P C31P 125.1(11) .
C15P C14P N3P 125.2(10) .
C15P C14P C13P 124.0(11) .
N3P C14P C13P 110.8(11) .
C14P C15P C16P 125.8(11) .
C14P C15P H15P 117.1 .
C16P C15P H15P 117.1 .
N4P C16P C15P 124.0(11) .
N4P C16P C17P 112.1(10) .
C15P C16P C17P 123.8(11) .
C18P C17P C16P 106.3(11) .
C18P C17P C33P 130.3(12) .
C16P C17P C33P 123.4(11) .
C17P C18P C35P 129.9(12) .
C17P C18P C19P 106.3(11) .
C35P C18P C19P 123.6(10) .
C20P C19P N4P 126.9(12) .
C20P C19P C18P 123.3(11) .
N4P C19P C18P 109.9(10) .
C19P C20P C1P 124.1(11) .
C19P C20P H20P 117.9 .
C1P C20P H20P 117.9 .
C2P C21P C22P 114.6(10) .
C2P C21P H21A 108.6 .
C22P C21P H21A 108.6 .
C2P C21P H21B 108.6 .
C22P C21P H21B 108.6 .
H21A C21P H21B 107.6 .
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 112.7(10) .
C3P C23P H23A 109.0 .
C24P C23P H23A 109.0 .
C3P C23P H23B 109.0 .
C24P C23P H23B 109.0 .
H23A C23P H23B 107.8 .
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 111.3(11) .
C7P C25P H25A 109.4 .
C26P C25P H25A 109.4 .
C7P C25P H25B 109.4 .
C26P C25P H25B 109.4 .
H25A C25P H25B 108.0 .
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 109.6(10) .
C8P C27P H27A 109.7 .
C28P C27P H27A 109.7 .
C8P C27P H27B 109.7 .
C28P C27P H27B 109.7 .
H27A C27P H27B 108.2 .
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 113.5(11) .
C12P C29P H29A 108.9 .
C30P C29P H29A 108.9 .
C12P C29P H29B 108.9 .
C30P C29P H29B 108.9 .
H29A C29P H29B 107.7 .
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(10) .
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 113.8(10) .
C17P C33P H33A 108.8 .
C34P C33P H33A 108.8 .
C17P C33P H33B 108.8 .
C34P C33P H33B 108.8 .
H33A C33P H33B 107.7 .
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 112.5(10) .
C18P C35P H35A 109.1 .
C36P C35P H35A 109.1 .
C18P C35P H35B 109.1 .
C36P C35P H35B 109.1 .
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 .
C2A C1A C45A 124.3(19) .
C2A C1A C5A 106.7(19) .
C45A C1A C5A 121.9(18) .
C42A C2A C1A 119(2) .
C42A C2A C3A 123(2) .
C1A C2A C3A 112(2) .
C42A C2A Er2A 97.9(12) .
C1A C2A Er2A 88.3(13) .
C3A C2A Er2A 57.6(10) .
C42A C2A Dy1B 87.5(12) .
C1A C2A Dy1B 100.4(13) .
C3A C2A Dy1B 57.6(10) .
Er2A C2A Dy1B 13.14(14) .
C69A C3A C2A 119(2) .
C69A C3A C4A 128(2) .
C2A C3A C4A 101.2(18) .
C69A C3A Er2A 74.9(12) .
C2A C3A Er2A 89.1(11) .
C4A C3A Er2A 74.3(10) .
C69A C3A Dy1B 60.1(11) .
C2A C3A Dy1B 92.0(11) .
C4A C3A Dy1B 89.0(11) .
Er2A C3A Dy1B 15.84(18) .
C5A C4A C9A 122(2) .
C5A C4A C3A 109(2) .
C9A C4A C3A 115.2(19) .
C5A C4A Er2A 91.3(12) .
C9A C4A Er2A 73.5(10) .
C3A C4A Er2A 68.4(10) .
C5A C4A Dy1B 99.2(12) .
C9A C4A Dy1B 74.8(10) .
C3A C4A Dy1B 59.8(10) .
Er2A C4A Dy1B 10.19(15) .
C4A C5A C6A 123(2) .
C4A C5A C1A 111.1(19) .
C6A C5A C1A 118(2) .
C4A C5A Er2A 59.9(10) .
C6A C5A Er2A 98.1(12) .
C1A C5A Er2A 84.9(11) .
C5A C6A C7A 125(2) .
C5A C6A C67A 117.6(19) .
C7A C6A C67A 111.8(17) .
C66A C7A C6A 131(2) .
C66A C7A C8A 106.1(18) .
C6A C7A C8A 111.3(17) .
C13A C8A C9A 125.9(19) .
C13A C8A C7A 104.4(18) .
C9A C8A C7A 123.5(19) .
C13A C8A Er2A 98.4(12) .
C9A C8A Er2A 56.0(8) .
C7A C8A Er2A 96.6(10) .
C4A C9A C10A 117.9(18) .
C4A C9A C8A 114.4(17) .
C10A C9A C8A 117.4(18) .
C4A C9A Er2A 73.0(10) .
C10A C9A Er2A 71.7(10) .
C8A C9A Er2A 93.9(9) .
C4A C9A Dy1B 77.5(10) .
C10A C9A Dy1B 61.0(10) .
C8A C9A Dy1B 101.4(9) .
Er2A C9A Dy1B 11.13(13) .
C68A C10A C9A 126(2) .
C68A C10A C11A 104.7(19) .
C9A C10A C11A 117.0(18) .
C68A C10A Er2A 72.5(11) .
C9A C10A Er2A 73.1(10) .
C11A C10A Er2A 91.9(11) .
C68A C10A Dy1B 59.0(10) .
C9A C10A Dy1B 88.7(11) .
C11A C10A Dy1B 87.6(11) .
Er2A C10A Dy1B 15.99(18) .
C74A C11A C12A 120.1(19) .
C74A C11A C10A 109.0(19) .
C12A C11A C10A 120.9(18) .
C74A C11A Er2A 85.5(11) .
C12A C11A Er2A 95.7(11) .
C10A C11A Er2A 56.0(9) .
C74A C11A Dy1B 72.0(11) .
C12A C11A Dy1B 104.8(11) .
C10A C11A Dy1B 60.4(10) .
Er2A C11A Dy1B 13.81(13) .
C17A C12A C11A 118.6(19) .
C17A C12A C13A 115.4(19) .
C11A C12A C13A 118.9(19) .
C8A C13A C14A 113(2) .
C8A C13A C12A 119.7(19) .
C14A C13A C12A 118(2) .
C15A C14A C66A 124.1(18) .
C15A C14A C13A 122.0(19) .
C66A C14A C13A 102.7(19) .
C16A C15A C14A 121(2) .
C16A C15A C59A 115(2) .
C14A C15A C59A 117(2) .
C15A C16A C20A 125(2) .
C15A C16A C17A 117(2) .
C20A C16A C17A 106.8(19) .
C12A C17A C18A 120(2) .
C12A C17A C16A 126(2) .
C18A C17A C16A 106.0(19) .
C19A C18A C75A 119(2) .
C19A C18A C17A 110.2(18) .
C75A C18A C17A 121(2) .
C18A C19A C24A 126(2) .
C18A C19A C20A 106.4(18) .
C24A C19A C20A 120.4(19) .
C18A C19A Er1A 97.0(12) .
C24A C19A Er1A 56.7(10) .
C20A C19A Er1A 93.8(11) .
C21A C20A C16A 120.2(17) .
C21A C20A C19A 119.2(19) .
C16A C20A C19A 110.5(17) .
C22A C21A C20A 119.6(19) .
C22A C21A C58A 118(2) .
C20A C21A C58A 115.1(18) .
C23A C22A C21A 125(2) .
C23A C22A C55A 109(2) .
C21A C22A C55A 118.7(19) .
C23A C22A Er1B 65.6(11) .
C21A C22A Er1B 98.3(12) .
C55A C22A Er1B 76.2(11) .
C23A C22A Er1A 59.3(11) .
C21A C22A Er1A 95.9(12) .
C55A C22A Er1A 85.6(11) .
Er1B C22A Er1A 9.70(15) .
C22A C23A C24A 120(2) .
C22A C23A C28A 110(2) .
C24A C23A C28A 117(2) .
C22A C23A Er1B 81.5(11) .
C24A C23A Er1B 84.2(12) .
C28A C23A Er1B 67.9(10) .
C22A C23A Er1A 91.1(12) .
C24A C23A Er1A 72.2(11) .
C28A C23A Er1A 71.7(11) .
Er1B C23A Er1A 12.67(16) .
C19A C24A C25A 117(2) .
C19A C24A C23A 116.2(18) .
C25A C24A C23A 117(2) .
C19A C24A Er1A 92.7(11) .
C25A C24A Er1A 74.4(12) .
C23A C24A Er1A 71.7(11) .
C19A C24A Er1B 94.2(11) .
C25A C24A Er1B 83.4(13) .
C23A C24A Er1B 61.3(10) .
Er1A C24A Er1B 10.99(14) .
C26A C25A C76A 110(2) .
C26A C25A C24A 122(2) .
C76A C25A C24A 114(2) .
C26A C25A Er1A 72.4(12) .
C76A C25A Er1A 91.4(12) .
C24A C25A Er1A 70.3(11) .
C26A C25A Er1B 71.8(12) .
C76A C25A Er1B 98.6(12) .
C24A C25A Er1B 65.7(11) .
Er1A C25A Er1B 7.48(15) .
C25A C26A C78A 110(2) .
C25A C26A C27A 125(2) .
C78A C26A C27A 115.6(18) .
C25A C26A Er1A 75.8(12) .
C78A C26A Er1A 92.9(10) .
C27A C26A Er1A 72.6(9) .
C25A C26A Er1B 80.7(13) .
C78A C26A Er1B 98.4(10) .
C27A C26A Er1B 63.8(9) .
Er1A C26A Er1B 9.08(14) .
C28A C27A C32A 123(2) .
C28A C27A C26A 112(2) .
C32A C27A C26A 112.5(16) .
C28A C27A Er1A 71.2(11) .
C32A C27A Er1A 93.7(10) .
C26A C27A Er1A 69.7(9) .
C28A C27A Er1B 63.0(10) .
C32A C27A Er1B 91.0(10) .
C26A C27A Er1B 81.7(10) .
Er1A C27A Er1B 12.19(13) .
C27A C28A C29A 120(2) .
C27A C28A C23A 126(2) .
C29A C28A C23A 102(2) .
C27A C28A Er1B 83.6(12) .
C29A C28A Er1B 79.2(11) .
C23A C28A Er1B 73.2(11) .
C27A C28A Er1A 75.8(11) .
C29A C28A Er1A 91.5(12) .
C23A C28A Er1A 71.4(11) .
Er1B C28A Er1A 12.39(17) .
C28A C29A C55A 116(2) .
C28A C29A C30A 120(2) .
C55A C29A C30A 114.0(19) .
C28A C29A Er1B 66.0(11) .
C55A C29A Er1B 81.5(11) .
C30A C29A Er1B 91.9(10) .
C28A C29A Er1A 58.7(10) .
C55A C29A Er1A 86.6(11) .
C30A C29A Er1A 94.8(10) .
Er1B C29A Er1A 7.42(17) .
C31A C30A C29A 121.8(19) .
C31A C30A C54A 113.2(19) .
C29A C30A C54A 117.7(18) .
C31A C30A Er1B 86.6(11) .
C29A C30A Er1B 57.1(9) .
C54A C30A Er1B 102.2(10) .
C35A C31A C30A 129(2) .
C35A C31A C32A 106.6(18) .
C30A C31A C32A 117(2) .
C27A C32A C33A 127(2) .
C27A C32A C31A 117.4(18) .
C33A C32A C31A 107.0(18) .
C27A C32A Er1B 59.5(9) .
C33A C32A Er1B 102.1(11) .
C31A C32A Er1B 82.4(10) .
C27A C32A Er1A 57.2(9) .
C33A C32A Er1A 95.6(11) .
C31A C32A Er1A 92.0(11) .
Er1B C32A Er1A 10.38(11) .
C79A C33A C34A 124(2) .
C79A C33A C32A 122(2) .
C34A C33A C32A 107.6(19) .
C39A C34A C33A 121.9(18) .
C39A C34A C35A 118.0(16) .
C33A C34A C35A 109(2) .
C36A C35A C31A 116(2) .
C36A C35A C34A 125(2) .
C31A C35A C34A 109.5(18) .
C35A C36A C50A 125(2) .
C35A C36A C37A 116.0(19) .
C50A C36A C37A 111.2(17) .
C49A C37A C36A 124(2) .
C49A C37A C38A 108.7(17) .
C36A C37A C38A 118.2(18) .
C39A C38A C43A 123.6(19) .
C39A C38A C37A 120(2) .
C43A C38A C37A 104.9(17) .
C38A C39A C34A 122(2) .
C38A C39A C40A 113.9(19) .
C34A C39A C40A 118(2) .
C80A C40A C41A 110.8(19) .
C80A C40A C39A 117(2) .
C41A C40A C39A 122.7(19) .
C40A C41A C70A 109.0(19) .
C40A C41A C42A 123.1(18) .
C70A C41A C42A 118(2) .
C40A C41A Dy1B 98.0(13) .
C70A C41A Dy1B 52.4(9) .
C42A C41A Dy1B 87.8(11) .
C2A C42A C43A 123.3(18) .
C2A C42A C41A 117.1(19) .
C43A C42A C41A 110.7(16) .
C42A C43A C44A 118.0(17) .
C42A C43A C38A 125.3(16) .
C44A C43A C38A 107.3(16) .
C45A C44A C43A 120.4(16) .
C45A C44A C49A 119.8(17) .
C43A C44A C49A 108.7(16) .
C46A C45A C44A 117.1(18) .
C46A C45A C1A 121(2) .
C44A C45A C1A 115.1(16) .
C46A C45A Dy1D 55.9(10) .
C44A C45A Dy1D 91.4(10) .
C1A C45A Dy1D 98.2(11) .
C47A C46A C67A 111(2) .
C47A C46A C45A 126(2) .
C67A C46A C45A 117(2) .
C47A C46A Dy1D 73.4(11) .
C67A C46A Dy1D 75.1(11) .
C45A C46A Dy1D 94.7(11) .
C47A C46A Dy1A 62.6(10) .
C67A C46A Dy1A 85.9(11) .
C45A C46A Dy1A 95.9(11) .
Dy1D C46A Dy1A 12.65(17) .
C46A C47A C63A 107.2(18) .
C46A C47A C48A 121.9(18) .
C63A C47A C48A 114.6(18) .
C46A C47A Dy1A 86.7(11) .
C63A C47A Dy1A 70.7(10) .
C48A C47A Dy1A 71.9(10) .
C46A C47A Dy1D 73.4(11) .
C63A C47A Dy1D 69.4(10) .
C48A C47A Dy1D 85.3(10) .
Dy1A C47A Dy1D 14.98(15) .
C51A C48A C47A 122(2) .
C51A C48A C49A 116(2) .
C47A C48A C49A 111.8(17) .
C51A C48A Dy1A 77.6(13) .
C47A C48A Dy1A 71.6(11) .
C49A C48A Dy1A 90.5(11) .
C51A C48A Dy1D 88.9(13) .
C47A C48A Dy1D 61.6(10) .
C49A C48A Dy1D 88.8(10) .
Dy1A C48A Dy1D 11.84(14) .
C37A C49A C44A 110.4(17) .
C37A C49A C48A 122(2) .
C44A C49A C48A 122.5(18) .
C37A C49A Dy1A 100.4(13) .
C44A C49A Dy1A 93.6(11) .
C48A C49A Dy1A 56.9(10) .
C36A C50A C54A 117.1(19) .
C36A C50A C51A 126.4(19) .
C54A C50A C51A 107.8(18) .
C36A C50A Dy1A 97.4(10) .
C54A C50A Dy1A 88.3(10) .
C51A C50A Dy1A 55.1(9) .
C48A C51A C50A 120(2) .
C48A C51A C52A 123.4(19) .
C50A C51A C52A 104.4(17) .
C48A C51A Dy1A 70.5(11) .
C50A C51A Dy1A 95.3(11) .
C52A C51A Dy1A 72.2(10) .
C48A C51A Dy1D 64.8(11) .
C50A C51A Dy1D 101.1(11) .
C52A C51A Dy1D 74.2(10) .
Dy1A C51A Dy1D 6.70(13) .
C62A C52A C53A 130(2) .
C62A C52A C51A 113.8(18) .
C53A C52A C51A 106.0(17) .
C62A C52A Dy1A 69.8(10) .
C53A C52A Dy1A 97.4(11) .
C51A C52A Dy1A 71.8(10) .
C62A C52A Dy1D 62.0(10) .
C53A C52A Dy1D 102.6(11) .
C51A C52A Dy1D 76.2(10) .
Dy1A C52A Dy1D 7.78(12) .
C54A C53A C52A 113(2) .
C54A C53A C56A 122.4(19) .
C52A C53A C56A 116.8(18) .
C54A C53A Dy1A 89.6(11) .
C52A C53A Dy1A 54.8(9) .
C56A C53A Dy1A 95.6(10) .
C53A C54A C50A 109.1(19) .
C53A C54A C30A 123(2) .
C50A C54A C30A 120.1(18) .
C56A C55A C29A 130(2) .
C56A C55A C22A 121(2) .
C29A C55A C22A 102.6(19) .
C56A C55A Er1B 105.6(11) .
C29A C55A Er1B 65.8(10) .
C22A C55A Er1B 69.2(10) .
C57A C56A C55A 121(2) .
C57A C56A C53A 118(2) .
C55A C56A C53A 113(2) .
C56A C57A C61A 125(2) .
C56A C57A C58A 120(2) .
C61A C57A C58A 105.4(18) .
C59A C58A C21A 122.4(19) .
C59A C58A C57A 107(2) .
C21A C58A C57A 121(2) .
C58A C59A C60A 113(2) .
C58A C59A C15A 122(2) .
C60A C59A C15A 117(2) .
C59A C60A C61A 109.0(18) .
C59A C60A C65A 126.7(19) .
C61A C60A C65A 116(2) .
C60A C61A C57A 105.8(17) .
C60A C61A C62A 127.3(17) .
C57A C61A C62A 117.1(17) .
C60A C61A Dy1A 93.8(10) .
C57A C61A Dy1A 95.7(10) .
C62A C61A Dy1A 54.6(8) .
C60A C61A Dy1D 82.5(10) .
C57A C61A Dy1D 102.3(10) .
C62A C61A Dy1D 60.4(9) .
Dy1A C61A Dy1D 11.87(11) .
C52A C62A C63A 125(2) .
C52A C62A C61A 111.8(18) .
C63A C62A C61A 114.0(18) .
C52A C62A Dy1A 77.5(11) .
C63A C62A Dy1A 71.0(11) .
C61A C62A Dy1A 93.7(10) .
C52A C62A Dy1D 90.6(12) .
C63A C62A Dy1D 62.0(10) .
C61A C62A Dy1D 89.1(10) .
Dy1A C62A Dy1D 13.10(14) .
C62A C63A C47A 120.6(19) .
C62A C63A C64A 118(2) .
C47A C63A C64A 108.8(17) .
C62A C63A Dy1D 85.0(11) .
C47A C63A Dy1D 74.5(10) .
C64A C63A Dy1D 74.0(10) .
C62A C63A Dy1A 73.5(10) .
C47A C63A Dy1A 73.1(10) .
C64A C63A Dy1A 88.6(10) .
Dy1D C63A Dy1A 15.31(16) .
C65A C64A C67A 119.7(16) .
C65A C64A C63A 127.5(17) .
C67A C64A C63A 103.7(17) .
C65A C64A Dy1D 93.7(10) .
C67A C64A Dy1D 74.6(8) .
C63A C64A Dy1D 69.6(9) .
C65A C64A Dy1A 97.2(10) .
C67A C64A Dy1A 82.4(9) .
C63A C64A Dy1A 58.8(9) .
Dy1D C64A Dy1A 11.56(15) .
C64A C65A C66A 120.1(19) .
C64A C65A C60A 117.1(18) .
C66A C65A C60A 115.1(19) .
C64A C65A Dy1D 56.6(8) .
C66A C65A Dy1D 99.2(11) .
C60A C65A Dy1D 87.9(10) .
C7A C66A C65A 118(2) .
C7A C66A C14A 114(2) .
C65A C66A C14A 119.2(19) .
C46A C67A C64A 109.1(18) .
C46A C67A C6A 124.1(18) .
C64A C67A C6A 118.1(18) .
C46A C67A Dy1D 71.0(10) .
C64A C67A Dy1D 70.1(8) .
C6A C67A Dy1D 97.9(10) .
C46A C67A Dy1A 65.4(10) .
C64A C67A Dy1A 67.8(8) .
C6A C67A Dy1A 106.2(9) .
Dy1D C67A Dy1A 8.41(16) .
C10A C68A C73A 115(2) .
C10A C68A C69A 118.6(19) .
C73A C68A C69A 115.0(17) .
C10A C68A Dy1B 88.9(12) .
C73A C68A Dy1B 77.1(10) .
C69A C68A Dy1B 70.2(9) .
C10A C68A Er2A 74.7(11) .
C73A C68A Er2A 91.6(10) .
C69A C68A Er2A 70.6(9) .
Dy1B C68A Er2A 16.89(19) .
C3A C69A C70A 121(2) .
C3A C69A C68A 113.8(19) .
C70A C69A C68A 113.2(18) .
C3A C69A Dy1B 88.3(12) .
C70A C69A Dy1B 78.0(11) .
C68A C69A Dy1B 68.5(9) .
C3A C69A Er2A 72.2(11) .
C70A C69A Er2A 91.6(11) .
C68A C69A Er2A 71.4(9) .
Dy1B C69A Er2A 17.1(2) .
C69A C70A C41A 122(2) .
C69A C70A C71A 128(2) .
C41A C70A C71A 103.4(17) .
C69A C70A Dy1B 66.5(10) .
C41A C70A Dy1B 98.6(11) .
C71A C70A Dy1B 82.9(10) .
C69A C70A Er2A 58.3(9) .
C41A C70A Er2A 95.2(11) .
C71A C70A Er2A 95.2(10) .
Dy1B C70A Er2A 12.27(18) .
C80A C71A C72A 128.4(17) .
C80A C71A C70A 106.5(16) .
C72A C71A C70A 114.5(16) .
C80A C71A Dy1B 105.0(10) .
C72A C71A Dy1B 70.9(9) .
C70A C71A Dy1B 61.8(8) .
C73A C72A C77A 125(2) .
C73A C72A C71A 117(2) .
C77A C72A C71A 112.6(19) .
C73A C72A Dy1B 64.3(10) .
C77A C72A Dy1B 107.8(12) .
C71A C72A Dy1B 76.6(10) .
C72A C73A C68A 133(2) .
C72A C73A C74A 114(2) .
C68A C73A C74A 103.9(17) .
C72A C73A Dy1B 85.0(12) .
C68A C73A Dy1B 66.0(9) .
C74A C73A Dy1B 91.5(11) .
C72A C73A Er2A 96.2(12) .
C68A C73A Er2A 57.8(9) .
C74A C73A Er2A 86.4(10) .
Dy1B C73A Er2A 11.20(18) .
C75A C74A C11A 124(2) .
C75A C74A C73A 122(2) .
C11A C74A C73A 107.4(19) .
C75A C74A Dy1B 106.6(12) .
C11A C74A Dy1B 80.0(11) .
C73A C74A Dy1B 55.5(9) .
C74A C75A C76A 124(2) .
C74A C75A C18A 116(2) .
C76A C75A C18A 113(2) .
C75A C76A C25A 132(2) .
C75A C76A C77A 113(2) .
C25A C76A C77A 107(2) .
C75A C76A Er1A 97.1(11) .
C25A C76A Er1A 58.5(10) .
C77A C76A Er1A 87.0(11) .
C72A C77A C78A 123(2) .
C72A C77A C76A 122(2) .
C78A C77A C76A 107(2) .
C79A C78A C77A 123.8(19) .
C79A C78A C26A 123.1(18) .
C77A C78A C26A 105(2) .
C79A C78A Er1A 97.2(11) .
C77A C78A Er1A 86.8(11) .
C26A C78A Er1A 55.7(9) .
C33A C79A C78A 120(2) .
C33A C79A C80A 115(2) .
C78A C79A C80A 116.4(19) .
C40A C80A C71A 110.3(17) .
C40A C80A C79A 124.4(18) .
C71A C80A C79A 115.1(19) .
C2S C1S C6S 119.5(15) .
C2S C1S H1S 120.3 .
C6S C1S H1S 120.3 .
C1S C2S C3S 121.1(18) .
C1S C2S H2S 119.5 .
C3S C2S H2S 119.5 .
C4S C3S C2S 118.4(16) .
C4S C3S H3S 120.8 .
C2S C3S H3S 120.8 .
C3S C4S C5S 122.1(14) .
C3S C4S H4S 119.0 .
C5S C4S H4S 119.0 .
C6S C5S C4S 118.7(15) .
C6S C5S H5S 120.7 .
C4S C5S H5S 120.7 .
C5S C6S C1S 120.3(16) .
C5S C6S H6S 119.8 .
C1S C6S H6S 119.8 .
C9S C7S C8S 126(3) 2_655
C9S C7S H7S 117.0 2_655
C8S C7S H7S 117.0 .
C9S C8S C7S 116(3) .
C9S C8S H8S 121.8 .
C7S C8S H8S 121.8 .
C7S C9S C8S 117(3) 2_655
C7S C9S H9S 121.5 2_655
C8S C9S H9S 121.5 .
C12S C10S C11S 126(3) 2_655
C12S C10S H10S 117.1 2_655
C11S C10S H10S 117.1 .
C12S C11S C10S 118(3) .
C12S C11S H11S 121.2 .
C10S C11S H11S 121.2 .
C10S C12S C11S 117(3) 2_655
C10S C12S H12S 121.7 2_655
C11S C12S H12S 121.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 Dy1D 1.972(11) .
N1 Er1B 2.010(11) .
N1 Er1A 2.012(10) .
N1 Dy1A 2.047(10) .
N1 Er2A 2.052(10) .
N1 Dy1B 2.100(11) .
Er1A Er1B 0.524(4) .
Er1A C23A 2.385(19) .
Er1A C28A 2.39(2) .
Er1A C24A 2.39(2) .
Er1A C26A 2.404(18) .
Er1A C25A 2.45(2) .
Er1A C27A 2.446(17) .
Er1A C22A 2.772(19) .
Er1A C29A 2.794(19) .
Er1A C19A 2.86(2) .
Er1A C76A 2.866(18) .
Er2A Dy1B 0.700(5) .
Er2A C3A 2.338(19) .
Er2A C69A 2.371(17) .
Er2A C68A 2.382(16) .
Er2A C10A 2.41(2) .
Er2A C4A 2.420(17) .
Er2A C9A 2.428(15) .
Er2A C2A 2.77(2) .
Er2A C70A 2.784(17) .
Er2A C5A 2.80(2) .
Dy1A Dy1D 0.619(5) .
Dy1A C63A 2.332(18) .
Dy1A C62A 2.365(18) .
Dy1A C47A 2.365(17) .
Dy1A C48A 2.370(19) .
Dy1A C51A 2.456(18) .
Dy1A C52A 2.461(17) .
Dy1A C46A 2.66(2) .
Dy1A C64A 2.724(15) .
Dy1A C49A 2.83(2) .
Er1B C28A 2.22(2) .
Er1B C23A 2.298(19) .
Er1B C29A 2.391(19) .
Er1B C27A 2.480(18) .
Er1B C22A 2.49(2) .
Er1B C55A 2.592(18) .
Er1B C24A 2.61(2) .
Er1B C26A 2.735(19) .
Er1B C25A 2.84(2) .
Er1B C30A 2.845(17) .
Dy1B C68A 2.176(17) .
Dy1B C69A 2.200(18) .
Dy1B C73A 2.322(17) .
Dy1B C70A 2.347(18) .
Dy1B C3A 2.54(2) .
Dy1B C10A 2.54(2) .
Dy1B C72A 2.567(19) .
Dy1B C71A 2.642(17) .
Dy1B C74A 2.82(2) .
Dy1D C63A 2.317(19) .
Dy1D C64A 2.377(15) .
Dy1D C46A 2.38(2) .
Dy1D C47A 2.385(18) .
Dy1D C67A 2.437(16) .
Dy1D C62A 2.614(19) .
Dy1D C48A 2.70(2) .
Dy1D C65A 2.841(19) .
Dy1D C45A 2.869(17) .
Ni1P N2P 1.954(10) .
Ni1P N4P 1.968(11) .
Ni1P N1P 1.976(9) .
Ni1P N3P 1.992(9) .
N1P C1P 1.376(15) .
N1P C4P 1.376(15) .
N2P C9P 1.377(15) .
N2P C6P 1.382(14) .
N3P C11P 1.352(15) .
N3P C14P 1.358(15) .
N4P C16P 1.365(15) .
N4P C19P 1.373(15) .
C1P C20P 1.382(17) .
C1P C2P 1.439(15) .
C2P C3P 1.375(18) .
C2P C21P 1.479(16) .
C3P C4P 1.441(15) .
C3P C23P 1.491(16) .
C4P C5P 1.359(17) .
C5P C6P 1.386(15) .
C5P H5P 0.9500 .
C6P C7P 1.432(17) .
C7P C8P 1.346(15) .
C7P C25P 1.521(16) .
C8P C9P 1.413(17) .
C8P C27P 1.521(16) .
C9P C10P 1.396(15) .
C10P C11P 1.365(17) .
C10P H10P 0.9500 .
C11P C12P 1.457(15) .
C12P C13P 1.361(18) .
C12P C29P 1.495(16) .
C13P C14P 1.435(15) .
C13P C31P 1.492(16) .
C14P C15P 1.351(17) .
C15P C16P 1.389(16) .
C15P H15P 0.9500 .
C16P C17P 1.427(18) .
C17P C18P 1.366(16) .
C17P C33P 1.477(16) .
C18P C35P 1.462(17) .
C18P C19P 1.466(17) .
C19P C20P 1.353(15) .
C20P H20P 0.9500 .
C21P C22P 1.525(19) .
C21P H21A 0.9900 .
C21P H21B 0.9900 .
C22P H22A 0.9800 .
C22P H22B 0.9800 .
C22P H22C 0.9800 .
C23P C24P 1.527(16) .
C23P H23A 0.9900 .
C23P H23B 0.9900 .
C24P H24A 0.9800 .
C24P H24B 0.9800 .
C24P H24C 0.9800 .
C25P C26P 1.525(16) .
C25P H25A 0.9900 .
C25P H25B 0.9900 .
C26P H26A 0.9800 .
C26P H26B 0.9800 .
C26P H26C 0.9800 .
C27P C28P 1.556(16) .
C27P H27A 0.9900 .
C27P H27B 0.9900 .
C28P H28A 0.9800 .
C28P H28B 0.9800 .
C28P H28C 0.9800 .
C29P C30P 1.522(17) .
C29P H29A 0.9900 .
C29P H29B 0.9900 .
C30P H30A 0.9800 .
C30P H30B 0.9800 .
C30P H30C 0.9800 .
C31P C32P 1.511(19) .
C31P H31A 0.9900 .
C31P H31B 0.9900 .
C32P H32A 0.9800 .
C32P H32B 0.9800 .
C32P H32C 0.9800 .
C33P C34P 1.518(18) .
C33P H33A 0.9900 .
C33P H33B 0.9900 .
C34P H34A 0.9800 .
C34P H34B 0.9800 .
C34P H34C 0.9800 .
C35P C36P 1.583(18) .
C35P H35A 0.9900 .
C35P H35B 0.9900 .
C36P H36A 0.9800 .
C36P H36B 0.9800 .
C36P H36C 0.9800 .
C1A C2A 1.35(3) .
C1A C45A 1.46(3) .
C1A C5A 1.48(3) .
C2A C42A 1.34(3) .
C2A C3A 1.52(3) .
C3A C69A 1.33(3) .
C3A C4A 1.52(3) .
C4A C5A 1.35(3) .
C4A C9A 1.40(3) .
C5A C6A 1.37(3) .
C6A C7A 1.38(3) .
C6A C67A 1.54(3) .
C7A C66A 1.30(3) .
C7A C8A 1.54(3) .
C8A C13A 1.35(3) .
C8A C9A 1.47(3) .
C9A C10A 1.46(3) .
C10A C68A 1.35(3) .
C10A C11A 1.54(3) .
C11A C74A 1.39(3) .
C11A C12A 1.43(3) .
C12A C17A 1.35(3) .
C12A C13A 1.48(3) .
C13A C14A 1.44(3) .
C14A C15A 1.42(3) .
C14A C66A 1.43(3) .
C15A C16A 1.31(3) .
C15A C59A 1.47(3) .
C16A C20A 1.43(3) .
C16A C17A 1.51(3) .
C17A C18A 1.47(3) .
C18A C19A 1.44(3) .
C18A C75A 1.44(3) .
C19A C24A 1.46(3) .
C19A C20A 1.47(3) .
C20A C21A 1.41(3) .
C21A C22A 1.38(3) .
C21A C58A 1.44(3) .
C22A C23A 1.37(3) .
C22A C55A 1.52(3) .
C23A C24A 1.48(3) .
C23A C28A 1.51(3) .
C24A C25A 1.47(3) .
C25A C26A 1.33(3) .
C25A C76A 1.44(3) .
C26A C78A 1.52(3) .
C26A C27A 1.56(3) .
C27A C28A 1.37(3) .
C27A C32A 1.42(3) .
C28A C29A 1.39(3) .
C29A C55A 1.41(3) .
C29A C30A 1.47(3) .
C30A C31A 1.37(3) .
C30A C54A 1.49(3) .
C31A C35A 1.36(3) .
C31A C32A 1.56(3) .
C32A C33A 1.42(3) .
C33A C79A 1.32(3) .
C33A C34A 1.42(3) .
C34A C39A 1.40(3) .
C34A C35A 1.48(3) .
C35A C36A 1.35(3) .
C36A C50A 1.40(3) .
C36A C37A 1.49(3) .
C37A C49A 1.33(3) .
C37A C38A 1.53(3) .
C38A C39A 1.34(3) .
C38A C43A 1.45(3) .
C39A C40A 1.49(3) .
C40A C80A 1.36(3) .
C40A C41A 1.40(3) .
C41A C70A 1.44(3) .
C41A C42A 1.49(3) .
C42A C43A 1.42(2) .
C43A C44A 1.43(2) .
C44A C45A 1.42(3) .
C44A C49A 1.44(3) .
C45A C46A 1.41(3) .
C46A C47A 1.36(3) .
C46A C67A 1.40(3) .
C47A C63A 1.46(3) .
C47A C48A 1.48(3) .
C48A C51A 1.33(3) .
C48A C49A 1.53(3) .
C50A C54A 1.44(3) .
C50A C51A 1.48(3) .
C51A C52A 1.52(3) .
C52A C62A 1.36(3) .
C52A C53A 1.41(3) .
C53A C54A 1.36(3) .
C53A C56A 1.45(3) .
C55A C56A 1.41(3) .
C56A C57A 1.33(3) .
C57A C61A 1.48(3) .
C57A C58A 1.48(3) .
C58A C59A 1.36(3) .
C59A C60A 1.36(3) .
C60A C61A 1.43(3) .
C60A C65A 1.48(3) .
C61A C62A 1.53(3) .
C62A C63A 1.43(3) .
C63A C64A 1.47(3) .
C64A C65A 1.41(3) .
C64A C67A 1.46(3) .
C65A C66A 1.42(3) .
C68A C73A 1.43(3) .
C68A C69A 1.55(3) .
C69A C70A 1.40(3) .
C70A C71A 1.54(3) .
C71A C80A 1.39(3) .
C71A C72A 1.46(3) .
C72A C73A 1.31(3) .
C72A C77A 1.39(3) .
C73A C74A 1.54(3) .
C74A C75A 1.34(3) .
C75A C76A 1.43(3) .
C76A C77A 1.49(3) .
C77A C78A 1.42(3) .
C78A C79A 1.39(3) .
C79A C80A 1.53(3) .
C1S C2S 1.37(3) .
C1S C6S 1.38(3) .
C1S H1S 0.9500 .
C2S C3S 1.39(3) .
C2S H2S 0.9500 .
C3S C4S 1.35(3) .
C3S H3S 0.9500 .
C4S C5S 1.39(2) .
C4S H4S 0.9500 .
C5S C6S 1.38(2) .
C5S H5S 0.9500 .
C6S H6S 0.9500 .
C7S C9S 1.21(5) 2_655
C7S C8S 1.47(5) .
C7S H7S 0.9500 .
C8S C9S 1.34(4) .
C8S H8S 0.9500 .
C9S H9S 0.9500 .
C10S C12S 1.33(4) 2_655
C10S C11S 1.39(5) .
C10S H10S 0.9500 .
C11S C12S 1.38(3) .
C11S H11S 0.9500 .
C12S H12S 0.9500 .
