#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:29:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180013 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/07/7030762.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_7030762
loop_
_publ_author_name
'Katoh, Keiichi'
'Asano, Rina'
'Miura, Akira'
'Horii, Yoji'
'Morita, Takaumi'
'Breedlove, Brian K.'
'Yamashita, Masahiro'
_publ_section_title
;
 Effect of f-f interactions on quantum tunnelling of the magnetization:
 mono- and dinuclear Dy(iii) phthalocyaninato triple-decker
 single-molecule magnets with the same octacoordination environment.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7716
_journal_page_last               7725
_journal_paper_doi               10.1039/c4dt00042k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C196 H250 Dy N24 O26 Y'
_chemical_formula_weight         3609.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.3560(10)
_cell_angle_beta                 90.5370(10)
_cell_angle_gamma                100.8650(10)
_cell_formula_units_Z            1
_cell_length_a                   13.2019(8)
_cell_length_b                   17.8511(11)
_cell_length_c                   20.6088(12)
_cell_measurement_reflns_used    26183
_cell_measurement_temperature    90
_cell_measurement_theta_max      25.1566
_cell_measurement_theta_min      1.7833
_cell_volume                     4541.4(5)
_computing_cell_refinement       'APEX2 v2013.4-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART ApexII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0119
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24073
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.8370
_exptl_absorpt_correction_T_min  0.5488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP; Bruker AXS
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1907
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.23
_refine_diff_density_max         2.143
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1150
_refine_ls_number_reflns         18048
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0593P)²+5.7133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                16671
_reflns_number_total             18048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00042k2.cif
_cod_data_source_block           130806_0m_a
_cod_depositor_comments          'Adding full bibliography for 7030762.cif.'
_cod_database_code               7030762
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y001 Y 0.914551(11) 0.534088(8) 0.955654(7) 0.01031(5) Uani 0.50 1 d P . 1
Dy1 Dy 0.914551(11) 0.534088(8) 0.955654(7) 0.01031(5) Uani 0.50 1 d P . 2
O002 O 0.58502(14) 0.19779(10) 1.11690(9) 0.0177(4) Uani 1 1 d . . .
O003 O 0.58450(13) 0.32476(10) 1.21452(8) 0.0168(3) Uani 1 1 d . . .
O004 O 0.43507(13) 0.49366(10) 1.18707(8) 0.0173(3) Uani 1 1 d . . .
O005 O 0.53448(14) 0.63165(10) 1.25340(8) 0.0189(4) Uani 1 1 d . . .
O006 O 1.20773(15) 0.65141(11) 0.64074(9) 0.0231(4) Uani 1 1 d . . .
O007 O 0.88167(14) 0.09204(10) 0.70306(8) 0.0179(4) Uani 1 1 d . . .
O12 O 0.60568(14) 0.13703(10) 0.66633(9) 0.0200(4) Uani 1 1 d . . .
O13 O 0.48694(14) 0.13556(10) 0.76258(9) 0.0197(4) Uani 1 1 d . . .
O8 O 1.13755(14) 1.01479(10) 1.05622(9) 0.0194(4) Uani 1 1 d . . .
O9 O 1.03339(14) 1.00844(10) 1.15595(9) 0.0185(4) Uani 1 1 d . . .
N00C N 0.99279(14) 0.40672(10) 0.92211(9) 0.0086(3) Uani 1 1 d . . .
N00D N 0.92030(14) 0.67104(11) 0.97370(9) 0.0097(4) Uani 1 1 d . . .
N00E N 1.03447(14) 0.69945(11) 0.88842(9) 0.0097(4) Uani 1 1 d . . .
N00F N 0.81725(15) 0.69697(11) 1.07281(9) 0.0106(4) Uani 1 1 d . . .
N00G N 0.75807(14) 0.55995(11) 0.99939(9) 0.0096(4) Uani 1 1 d . . .
O11 O 1.01405(16) 0.17279(11) 0.64848(9) 0.0260(4) Uani 1 1 d . . .
N00I N 1.12638(14) 0.45633(11) 0.85584(9) 0.0091(4) Uani 1 1 d . . .
N00J N 0.64830(14) 0.42778(11) 0.95328(9) 0.0103(4) Uani 1 1 d . . .
O10 O 1.11850(16) 0.50893(11) 0.57713(9) 0.0266(4) Uani 1 1 d . . .
N00L N 0.78262(14) 0.44825(11) 0.87651(9) 0.0095(4) Uani 1 1 d . . .
N00M N 0.85227(14) 0.31286(11) 0.94886(9) 0.0092(4) Uani 1 1 d . . .
N00N N 0.94480(14) 0.55926(11) 0.85044(9) 0.0092(4) Uani 1 1 d . . .
N00O N 1.11339(14) 0.55681(10) 0.96401(9) 0.0082(3) Uani 1 1 d . . .
N00P N 0.86801(15) 0.42981(11) 0.77024(9) 0.0112(4) Uani 1 1 d . . .
C00Q C 0.93892(17) 0.28088(13) 0.84304(11) 0.0098(4) Uani 1 1 d . . .
C00R C 0.67208(17) 0.60264(13) 1.09693(11) 0.0115(4) Uani 1 1 d . . .
C00S C 0.76209(17) 0.34137(13) 1.05400(11) 0.0100(4) Uani 1 1 d . . .
C00T C 0.56276(18) 0.20280(14) 0.77645(12) 0.0148(5) Uani 1 1 d . . .
C00U C 0.76685(17) 0.40934(13) 1.10984(11) 0.0097(4) Uani 1 1 d . . .
C00V C 1.05016(17) 0.60662(13) 0.77586(11) 0.0109(4) Uani 1 1 d . . .
C00W C 0.94972(17) 0.79963(13) 1.04888(11) 0.0110(4) Uani 1 1 d . . .
C00X C 0.64560(18) 0.64288(13) 1.16154(12) 0.0130(4) Uani 1 1 d . . .
H1 H 0.6798 0.6947 1.1849 0.016 Uiso 1 1 calc R . .
C00Y C 0.62144(17) 0.52498(13) 1.06144(11) 0.0107(4) Uani 1 1 d . . .
C00Z C 1.07936(18) 0.94054(13) 1.04822(12) 0.0137(4) Uani 1 1 d . . .
C010 C 1.01158(17) 0.62600(13) 0.84359(11) 0.0098(4) Uani 1 1 d . . .
C011 C 0.64558(18) 0.33630(14) 1.16419(11) 0.0124(4) Uani 1 1 d . . .
C012 C 0.92346(17) 0.33381(12) 0.90912(11) 0.0090(4) Uani 1 1 d . . .
C013 C 1.01878(18) 0.93721(13) 1.10510(12) 0.0136(4) Uani 1 1 d . . .
C014 C 0.79780(17) 0.40708(13) 0.81059(11) 0.0107(4) Uani 1 1 d . . .
C015 C 1.15467(16) 0.52817(13) 0.90167(11) 0.0087(4) Uani 1 1 d . . .
C016 C 0.83615(17) 0.36353(12) 1.00817(11) 0.0093(4) Uani 1 1 d . . .
C017 C 0.64394(18) 0.26556(13) 1.10815(12) 0.0127(4) Uani 1 1 d . . .
C018 C 0.70012(17) 0.26773(13) 1.05192(11) 0.0116(4) Uani 1 1 d . . .
H2 H 0.6967 0.2223 1.0146 0.014 Uiso 1 1 calc R . .
C019 C 0.99077(17) 0.72004(13) 0.94757(11) 0.0098(4) Uani 1 1 d . . .
C01A C 0.67614(17) 0.49932(13) 1.00022(11) 0.0100(4) Uani 1 1 d . . .
C01B C 1.01713(17) 0.32276(13) 0.81542(11) 0.0107(4) Uani 1 1 d . . .
C01C C 0.72191(17) 0.33195(13) 0.78789(11) 0.0120(4) Uani 1 1 d . . .
C01D C 0.65840(17) 0.33095(13) 0.84130(11) 0.0110(4) Uani 1 1 d . . .
C01E C 0.89048(17) 0.71820(13) 1.03358(11) 0.0103(4) Uani 1 1 d . . .
C01F C 0.95287(18) 0.86738(13) 1.10552(12) 0.0124(4) Uani 1 1 d . . .
H3 H 0.9123 0.8654 1.1418 0.015 Uiso 1 1 calc R . .
C01G C 1.00170(17) 0.52812(13) 0.74114(11) 0.0119(4) Uani 1 1 d . . .
C01H C 1.07634(18) 0.87276(13) 0.99302(12) 0.0126(4) Uani 1 1 d . . .
H4 H 1.1162 0.8744 0.9563 0.015 Uiso 1 1 calc R . .
C01I C 0.53855(17) 0.48443(13) 1.08833(11) 0.0117(4) Uani 1 1 d . . .
H5 H 0.5035 0.4332 1.0641 0.014 Uiso 1 1 calc R . .
C01J C 0.56619(18) 0.60254(14) 1.18972(11) 0.0137(4) Uani 1 1 d . . .
C01K C 0.70755(17) 0.40854(13) 1.16543(11) 0.0107(4) Uani 1 1 d . . .
H6 H 0.7096 0.4547 1.2018 0.013 Uiso 1 1 calc R . .
C01L C 0.57694(18) 0.26615(13) 0.83636(12) 0.0134(4) Uani 1 1 d . . .
H7 H 0.5341 0.2657 0.8719 0.016 Uiso 1 1 calc R . .
C01M C 0.91996(19) 0.16834(13) 0.74382(12) 0.0139(4) Uani 1 1 d . . .
C01N C 0.88875(17) 0.20226(13) 0.80788(11) 0.0111(4) Uani 1 1 d . . .
H8 H 0.8368 0.1743 0.8269 0.013 Uiso 1 1 calc R . .
C01O C 1.02191(19) 0.49112(14) 0.67400(12) 0.0159(5) Uani 1 1 d . . .
H9 H 0.9898 0.4386 0.6511 0.019 Uiso 1 1 calc R . .
C01P C 0.62850(19) 0.20376(14) 0.72198(12) 0.0151(5) Uani 1 1 d . . .
C01Q C 0.69565(17) 0.40577(13) 0.89567(11) 0.0102(4) Uani 1 1 d . . .
C01R C 1.01118(17) 0.80157(13) 0.99438(11) 0.0110(4) Uani 1 1 d . . .
C01S C 1.14124(19) 0.61561(14) 0.67825(12) 0.0157(5) Uani 1 1 d . . .
C01T C 0.75540(17) 0.62442(13) 1.05610(11) 0.0108(4) Uani 1 1 d . . .
C01U C 1.05093(17) 0.40059(13) 0.86548(11) 0.0092(4) Uani 1 1 d . . .
C01V C 1.12121(18) 0.65155(13) 0.74500(11) 0.0124(4) Uani 1 1 d . . .
H10 H 1.1539 0.7038 0.7685 0.015 Uiso 1 1 calc R . .
C01W C 0.9971(2) 0.21296(14) 0.71397(12) 0.0164(5) Uani 1 1 d . . .
C01X C 1.04772(19) 0.28987(13) 0.74984(11) 0.0144(5) Uani 1 1 d . . .
H11 H 1.0996 0.3184 0.7312 0.017 Uiso 1 1 calc R . .
C01Y C 0.58508(19) 0.39275(14) 1.27340(12) 0.0156(5) Uani 1 1 d . . .
H12 H 0.5606 0.4347 1.2606 0.019 Uiso 1 1 calc R . .
H13 H 0.6544 0.4140 1.2950 0.019 Uiso 1 1 calc R . .
C01Z C 0.37582(18) 0.41453(14) 1.15534(12) 0.0156(5) Uani 1 1 d . . .
H14 H 0.4197 0.3753 1.1484 0.019 Uiso 1 1 calc R . .
H15 H 0.3442 0.4108 1.1115 0.019 Uiso 1 1 calc R . .
C020 C 0.93361(17) 0.50048(13) 0.78843(11) 0.0103(4) Uani 1 1 d . . .
O14 O 0.8095(2) 0.36276(16) 0.62463(12) 0.0529(7) Uani 1 1 d . . .
C022 C 1.3080(2) 1.14566(15) 0.97216(14) 0.0225(5) Uani 1 1 d . . .
H16 H 1.2652 1.1435 0.9329 0.027 Uiso 1 1 calc R . .
H17 H 1.3549 1.1092 0.9566 0.027 Uiso 1 1 calc R . .
C023 C 1.18955(19) 1.03034(14) 0.99964(13) 0.0169(5) Uani 1 1 d . . .
H18 H 1.1408 1.0185 0.9607 0.020 Uiso 1 1 calc R . .
H19 H 1.2415 0.9978 0.9868 0.020 Uiso 1 1 calc R . .
C024 C 0.70804(18) 0.26851(14) 0.72733(12) 0.0138(4) Uani 1 1 d . . .
H20 H 0.7507 0.2697 0.6918 0.017 Uiso 1 1 calc R . .
C025 C 0.5946(2) 0.70482(15) 1.29713(12) 0.0193(5) Uani 1 1 d . . .
H21 H 0.5855 0.7494 1.2815 0.023 Uiso 1 1 calc R . .
H22 H 0.6674 0.7023 1.2971 0.023 Uiso 1 1 calc R . .
C026 C 0.5134(2) 0.36292(14) 1.32138(12) 0.0173(5) Uani 1 1 d . . .
H23 H 0.4440 0.3444 1.2996 0.021 Uiso 1 1 calc R . .
H24 H 0.5355 0.3176 1.3299 0.021 Uiso 1 1 calc R . .
C027 C 1.0916(2) 0.53540(15) 0.64261(12) 0.0180(5) Uani 1 1 d . . .
C028 C 1.23941(19) 1.11847(14) 1.02329(13) 0.0186(5) Uani 1 1 d . . .
H25 H 1.2807 1.1299 1.0656 0.022 Uiso 1 1 calc R . .
H26 H 1.1854 1.1496 1.0328 0.022 Uiso 1 1 calc R . .
C029 C 0.29342(19) 0.39995(15) 1.20347(13) 0.0182(5) Uani 1 1 d . . .
H27 H 0.2489 0.4384 1.2081 0.022 Uiso 1 1 calc R . .
H28 H 0.3266 0.4089 1.2481 0.022 Uiso 1 1 calc R . .
C02A C 0.9659(2) 1.01532(14) 1.21038(12) 0.0179(5) Uani 1 1 d . . .
H29 H 0.9852 0.9881 1.2415 0.021 Uiso 1 1 calc R . .
H30 H 0.8949 0.9919 1.1927 0.021 Uiso 1 1 calc R . .
C02B C 0.51132(17) 0.52402(14) 1.15247(12) 0.0131(4) Uani 1 1 d . . .
C02C C 0.9775(2) 1.10427(14) 1.24652(13) 0.0211(5) Uani 1 1 d . . .
H31 H 1.0492 1.1263 1.2633 0.025 Uiso 1 1 calc R . .
H32 H 0.9359 1.1116 1.2856 0.025 Uiso 1 1 calc R . .
C02D C 0.8309(2) 1.12608(15) 1.17730(14) 0.0232(5) Uani 1 1 d . . .
H33 H 0.8174 1.0726 1.1462 0.035 Uiso 1 1 calc R . .
H34 H 0.8131 1.1622 1.1547 0.035 Uiso 1 1 calc R . .
H35 H 0.7902 1.1277 1.2158 0.035 Uiso 1 1 calc R . .
C02E C 0.6765(2) 0.12951(15) 0.61328(12) 0.0194(5) Uani 1 1 d . . .
H36 H 0.7462 0.1347 0.6318 0.023 Uiso 1 1 calc R . .
H37 H 0.6763 0.1706 0.5913 0.023 Uiso 1 1 calc R . .
C02F C 0.5922(2) 0.12280(14) 1.06856(13) 0.0188(5) Uani 1 1 d . . .
H38 H 0.6639 0.1214 1.0594 0.023 Uiso 1 1 calc R . .
H39 H 0.5538 0.1156 1.0261 0.023 Uiso 1 1 calc R . .
C02G C 0.6394(2) 0.04716(15) 0.56292(13) 0.0222(5) Uani 1 1 d . . .
H40 H 0.5758 0.0467 0.5387 0.027 Uiso 1 1 calc R . .
H41 H 0.6239 0.0084 0.5877 0.027 Uiso 1 1 calc R . .
C02H C 0.4130(2) 0.13219(15) 0.81248(13) 0.0199(5) Uani 1 1 d . . .
H42 H 0.3789 0.1775 0.8213 0.024 Uiso 1 1 calc R . .
H43 H 0.4468 0.1334 0.8549 0.024 Uiso 1 1 calc R . .
C02I C 0.5473(2) 0.05655(15) 1.09890(14) 0.0224(5) Uani 1 1 d . . .
H44 H 0.5596 0.0060 1.0694 0.027 Uiso 1 1 calc R . .
H45 H 0.5837 0.0670 1.1428 0.027 Uiso 1 1 calc R . .
C02J C 0.80375(19) 0.04311(13) 0.72900(12) 0.0161(5) Uani 1 1 d . . .
H46 H 0.7408 0.0643 0.7339 0.019 Uiso 1 1 calc R . .
H47 H 0.8274 0.0414 0.7731 0.019 Uiso 1 1 calc R . .
C02K C 0.2269(2) 0.31499(16) 1.17925(15) 0.0272(6) Uani 1 1 d . . .
H48 H 0.1612 0.3163 1.1998 0.033 Uiso 1 1 calc R . .
H49 H 0.2127 0.3003 1.1303 0.033 Uiso 1 1 calc R . .
C02L C 0.7844(2) -0.03988(14) 0.67769(13) 0.0200(5) Uani 1 1 d . . .
H50 H 0.7644 -0.0363 0.6335 0.024 Uiso 1 1 calc R . .
H51 H 0.8482 -0.0599 0.6737 0.024 Uiso 1 1 calc R . .
C02M C 1.3710(2) 1.23106(16) 1.00304(15) 0.0272(6) Uani 1 1 d . . .
H52 H 1.3249 1.2673 1.0186 0.041 Uiso 1 1 calc R . .
H53 H 1.4118 1.2464 0.9691 0.041 Uiso 1 1 calc R . .
H54 H 1.4157 1.2329 1.0407 0.041 Uiso 1 1 calc R . .
C02N C 0.9455(2) 1.15104(14) 1.20136(14) 0.0219(5) Uani 1 1 d . . .
H55 H 0.9863 1.1431 1.1619 0.026 Uiso 1 1 calc R . .
H56 H 0.9608 1.2077 1.2265 0.026 Uiso 1 1 calc R . .
C02O C 1.2526(2) 0.73439(16) 0.67188(14) 0.0241(6) Uani 1 1 d . . .
H57 H 1.2975 0.7409 0.7116 0.029 Uiso 1 1 calc R . .
H58 H 1.1988 0.7648 0.6863 0.029 Uiso 1 1 calc R . .
C02P C 0.4325(2) 0.04872(16) 1.10826(15) 0.0250(6) Uani 1 1 d . . .
H59 H 0.3965 0.0427 1.0652 0.030 Uiso 1 1 calc R . .
H60 H 0.4206 0.0976 1.1409 0.030 Uiso 1 1 calc R . .
C02Q C 0.3349(2) 0.05438(15) 0.78362(14) 0.0231(5) Uani 1 1 d . . .
H61 H 0.2853 0.0496 0.8173 0.028 Uiso 1 1 calc R . .
H62 H 0.3708 0.0102 0.7763 0.028 Uiso 1 1 calc R . .
C02R C 0.7013(3) -0.09861(16) 0.69691(16) 0.0320(7) Uani 1 1 d . . .
H63 H 0.6371 -0.0791 0.7004 0.038 Uiso 1 1 calc R . .
H64 H 0.7209 -0.1023 0.7411 0.038 Uiso 1 1 calc R . .
C02S C 1.1141(2) 0.41814(18) 0.46748(14) 0.0295(6) Uani 1 1 d . . .
H65 H 1.0931 0.4566 0.4481 0.035 Uiso 1 1 calc R . .
H66 H 1.1890 0.4294 0.4724 0.035 Uiso 1 1 calc R . .
C02T C 0.2763(2) 0.04625(16) 0.71695(14) 0.0255(6) Uani 1 1 d . . .
H67 H 0.3252 0.0454 0.6820 0.031 Uiso 1 1 calc R . .
H68 H 0.2279 -0.0047 0.7031 0.031 Uiso 1 1 calc R . .
C02U C 0.3872(2) -0.02238(18) 1.13313(16) 0.0328(7) Uani 1 1 d . . .
H69 H 0.3998 -0.0709 1.1015 0.049 Uiso 1 1 calc R . .
H70 H 0.3141 -0.0258 1.1363 0.049 Uiso 1 1 calc R . .
H71 H 0.4194 -0.0151 1.1772 0.049 Uiso 1 1 calc R . .
C02V C 1.3144(2) 0.76427(18) 0.61962(16) 0.0297(6) Uani 1 1 d . . .
H72 H 1.2681 0.7615 0.5818 0.036 Uiso 1 1 calc R . .
H73 H 1.3635 0.7302 0.6021 0.036 Uiso 1 1 calc R . .
C02W C 1.0842(3) 0.21582(18) 0.61284(14) 0.0329(7) Uani 1 1 d . B .
H74 H 1.1546 0.2247 0.6317 0.040 Uiso 1 1 calc R . .
H75 H 1.0668 0.2674 0.6170 0.040 Uiso 1 1 calc R . .
C02X C 0.7181(2) 0.02163(16) 0.51123(14) 0.0265(6) Uani 1 1 d . . .
H76 H 0.7829 0.0244 0.5352 0.032 Uiso 1 1 calc R . .
H77 H 0.7308 0.0583 0.4844 0.032 Uiso 1 1 calc R . .
C02Y C 0.5114(3) 0.42645(18) 1.38853(15) 0.0403(9) Uani 1 1 d . . .
H78 H 0.4911 0.4723 1.3800 0.048 Uiso 1 1 calc R . .
H79 H 0.5804 0.4440 1.4110 0.048 Uiso 1 1 calc R . .
C02Z C 1.0724(2) 0.42895(17) 0.53743(13) 0.0268(6) Uani 1 1 d . . .
H80 H 0.9977 0.4218 0.5343 0.032 Uiso 1 1 calc R . .
H81 H 1.0915 0.3905 0.5576 0.032 Uiso 1 1 calc R . .
C030 C 0.2170(2) 0.11268(17) 0.72035(15) 0.0288(6) Uani 1 1 d . . .
H82 H 0.1796 0.1222 0.7608 0.043 Uiso 1 1 calc R . .
H83 H 0.1692 0.0968 0.6810 0.043 Uiso 1 1 calc R . .
H84 H 0.2647 0.1609 0.7214 0.043 Uiso 1 1 calc R . .
C031 C 0.5583(3) 0.71591(18) 1.36760(14) 0.0319(7) Uani 1 1 d . . .
H85 H 0.4861 0.7200 1.3668 0.038 Uiso 1 1 calc R . .
H86 H 0.5973 0.7660 1.3979 0.038 Uiso 1 1 calc R . .
C032 C 0.6797(3) -0.06384(19) 0.46368(16) 0.0404(8) Uani 1 1 d . . .
H87 H 0.6684 -0.1004 0.4901 0.061 Uiso 1 1 calc R . .
H88 H 0.7306 -0.0781 0.4318 0.061 Uiso 1 1 calc R . .
H89 H 0.6161 -0.0665 0.4394 0.061 Uiso 1 1 calc R . .
C033 C 1.0767(3) 0.3345(2) 0.41874(16) 0.0397(8) Uani 1 1 d . . .
H90 H 1.0017 0.3220 0.4147 0.048 Uiso 1 1 calc R . .
H91 H 1.1006 0.2958 0.4364 0.048 Uiso 1 1 calc R . .
C034 C 0.4371(3) 0.39667(19) 1.43568(16) 0.0428(9) Uani 1 1 d . . .
H92 H 0.3693 0.3769 1.4129 0.064 Uiso 1 1 calc R . .
H93 H 0.4349 0.4400 1.4763 0.064 Uiso 1 1 calc R . .
H94 H 0.4604 0.3544 1.4476 0.064 Uiso 1 1 calc R . .
C035 C 0.2717(3) 0.25045(19) 1.19449(17) 0.0355(7) Uani 1 1 d . . .
H95 H 0.3371 0.2484 1.1748 0.053 Uiso 1 1 calc R . .
H96 H 0.2253 0.1998 1.1755 0.053 Uiso 1 1 calc R . .
H97 H 0.2813 0.2618 1.2429 0.053 Uiso 1 1 calc R . .
C036 C 0.6842(3) -0.18167(18) 0.64445(18) 0.0429(8) Uani 1 1 d . . .
H98 H 0.6640 -0.1783 0.6007 0.064 Uiso 1 1 calc R . .
H99 H 0.6308 -0.2173 0.6580 0.064 Uiso 1 1 calc R . .
H100 H 0.7472 -0.2016 0.6416 0.064 Uiso 1 1 calc R . .
C037 C 0.5700(3) 0.6481(2) 1.39611(17) 0.0434(9) Uani 1 1 d . . .
H101 H 0.5406 0.6576 1.4401 0.052 Uiso 1 1 calc R . .
H102 H 0.5303 0.5983 1.3660 0.052 Uiso 1 1 calc R . .
C038 C 1.1178(3) 0.3290(2) 0.34792(16) 0.0401(8) Uani 1 1 d . . .
H103 H 1.0914 0.3656 0.3296 0.060 Uiso 1 1 calc R . .
H104 H 1.0956 0.2754 0.3179 0.060 Uiso 1 1 calc R . .
H105 H 1.1920 0.3425 0.3522 0.060 Uiso 1 1 calc R . .
C039 C 1.3722(3) 0.8503(2) 0.6514(2) 0.0508(10) Uani 1 1 d . . .
H106 H 1.4201 0.8523 0.6882 0.061 Uiso 1 1 calc R . .
H107 H 1.3230 0.8835 0.6709 0.061 Uiso 1 1 calc R . .
C03A C 0.7398(3) 0.4176(3) 0.61906(19) 0.0540(10) Uani 1 1 d . . .
H108 H 0.7776 0.4726 0.6340 0.065 Uiso 1 1 calc R . .
H109 H 0.6827 0.4127 0.6478 0.065 Uiso 1 1 calc R . .
C03B C 1.0737(3) 0.1652(2) 0.53920(17) 0.0554(11) Uani 1 1 d . . .
H110 H 1.0752 0.1100 0.5358 0.066 Uiso 0.50 1 calc PR A 3
H111 H 1.1301 0.1849 0.5150 0.066 Uiso 0.50 1 calc PR A 3
H112 H 1.1042 0.2005 0.5137 0.066 Uiso 0.50 1 calc PR A 4
H113 H 1.1182 0.1269 0.5357 0.066 Uiso 0.50 1 calc PR A 4
C03C C 1.4320(3) 0.8846(3) 0.6002(3) 0.0741(16) Uani 1 1 d . . .
H114 H 1.4827 0.8532 0.5821 0.111 Uiso 1 1 calc R . .
H115 H 1.4659 0.9390 0.6226 0.111 Uiso 1 1 calc R . .
H116 H 1.3850 0.8830 0.5638 0.111 Uiso 1 1 calc R . .
C03D C 0.6808(3) 0.6386(3) 1.4046(3) 0.0680(14) Uani 1 1 d . . .
H117 H 0.7097 0.6264 1.3610 0.102 Uiso 1 1 calc R . .
H118 H 0.6819 0.5959 1.4238 0.102 Uiso 1 1 calc R . .
H119 H 0.7209 0.6876 1.4345 0.102 Uiso 1 1 calc R . .
C03E C 0.9693(6) 0.1707(5) 0.5085(4) 0.042(2) Uani 0.613(19) 1 d P B 3
H120 H 0.9695 0.2259 0.5111 0.051 Uiso 0.50 1 calc PR B 3
H121 H 0.9139 0.1537 0.5347 0.051 Uiso 0.50 1 calc PR B 3
C03F C 0.6994(4) 0.3953(4) 0.5458(2) 0.0776(15) Uani 1 1 d . . .
H122 H 0.7564 0.3982 0.5175 0.116 Uiso 1 1 calc R . .
H123 H 0.6569 0.4318 0.5412 0.116 Uiso 1 1 calc R . .
H124 H 0.6591 0.3417 0.5321 0.116 Uiso 1 1 calc R . .
C03G C 0.9821(10) 0.0641(10) 0.4314(5) 0.053(4) Uani 0.387(19) 1 d P B 4
H125 H 1.0161 0.0922 0.4019 0.079 Uiso 0.50 1 calc PR B 4
H126 H 0.9115 0.0417 0.4143 0.079 Uiso 0.50 1 calc PR B 4
H127 H 1.0168 0.0219 0.4327 0.079 Uiso 0.50 1 calc PR B 4
C40 C 0.9853(16) 0.1240(16) 0.5051(6) 0.102(8) Uani 0.387(19) 1 d PU B 4
H128 H 0.9439 0.1625 0.5024 0.122 Uiso 0.50 1 calc PR B 4
H129 H 0.9498 0.0936 0.5331 0.122 Uiso 0.50 1 calc PR B 4
C41 C 0.9492(8) 0.1164(8) 0.4318(3) 0.068(4) Uani 0.613(19) 1 d P B 3
H130 H 0.9941 0.1405 0.4040 0.102 Uiso 0.50 1 calc PR B 3
H131 H 0.8785 0.1114 0.4167 0.102 Uiso 0.50 1 calc PR B 3
H132 H 0.9627 0.0644 0.4280 0.102 Uiso 0.50 1 calc PR B 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N00G Y001 N00L 73.03(6) . .
N00G Y001 N00D 73.55(6) . .
N00L Y001 N00D 114.65(6) . .
N00G Y001 N00N 114.64(6) . .
N00L Y001 N00N 73.07(6) . .
N00D Y001 N00N 72.56(6) . .
N00G Y001 N00O 151.97(6) . .
N00L Y001 N00O 134.95(6) . .
N00D Y001 N00O 91.33(6) . .
N00N Y001 N00O 81.54(6) . .
N00G Y001 N00C 132.84(6) . .
N00L Y001 N00C 81.01(6) . .
N00D Y001 N00C 153.52(6) . .
N00N Y001 N00C 93.58(6) . .
N00O Y001 N00C 63.86(6) . .
N00G Y001 N00C 90.53(6) . 2_767
N00L Y001 N00C 152.55(6) . 2_767
N00D Y001 N00C 79.91(6) . 2_767
N00N Y001 N00C 134.37(6) . 2_767
N00O Y001 N00C 63.20(6) . 2_767
N00C Y001 N00C 95.54(5) . 2_767
N00G Y001 N00O 79.19(6) . 2_767
N00L Y001 N00O 92.07(6) . 2_767
N00D Y001 N00O 133.12(6) . 2_767
N00N Y001 N00O 154.32(6) . 2_767
N00O Y001 N00O 95.66(5) . 2_767
N00C Y001 N00O 62.89(6) . 2_767
N00C Y001 N00O 62.77(6) 2_767 2_767
N00G Y001 Y001 120.66(5) . 2_767
N00L Y001 Y001 123.24(4) . 2_767
N00D Y001 Y001 122.08(5) . 2_767
N00N Y001 Y001 124.70(4) . 2_767
N00O Y001 Y001 48.45(4) . 2_767
N00C Y001 Y001 48.12(4) . 2_767
N00C Y001 Y001 47.42(4) 2_767 2_767
N00O Y001 Y001 47.21(4) 2_767 2_767
C017 O002 C02F 117.18(18) . .
C011 O003 C01Y 117.29(18) . .
C02B O004 C01Z 118.52(18) . .
C01J O005 C025 117.46(19) . .
C01S O006 C02O 116.43(19) . .
C01M O007 C02J 117.55(18) . .
C01P O12 C02E 117.49(18) . .
C00T O13 C02H 117.24(19) . .
C00Z O8 C023 119.04(18) . .
C013 O9 C02A 117.86(18) . .
C01U N00C C012 106.43(17) . .
C01U N00C Y001 112.93(13) . .
C012 N00C Y001 116.50(13) . .
C01U N00C Dy1 119.67(13) . 2_767
C012 N00C Dy1 116.07(13) . 2_767
Y001 N00C Dy1 84.46(5) . 2_767
C01U N00C Y001 119.67(13) . 2_767
C012 N00C Y001 116.07(13) . 2_767
Y001 N00C Y001 84.46(5) . 2_767
Dy1 N00C Y001 0.000(3) 2_767 2_767
C01E N00D C019 107.64(18) . .
C01E N00D Y001 120.94(14) . .
C019 N00D Y001 125.06(14) . .
C019 N00E C010 123.30(19) . .
C01E N00F C01T 123.31(19) . .
C01T N00G C01A 107.58(18) . .
C01T N00G Y001 121.07(14) . .
C01A N00G Y001 122.26(14) . .
C01W O11 C02W 117.4(2) . .
C015 N00I C01U 122.01(19) . .
C01A N00J C01Q 123.35(19) . .
C027 O10 C02Z 117.8(2) . .
C014 N00L C01Q 107.64(18) . .
C014 N00L Y001 124.21(14) . .
C01Q N00L Y001 122.47(14) . .
C012 N00M C016 121.98(19) . .
C020 N00N C010 107.44(18) . .
C020 N00N Y001 124.14(14) . .
C010 N00N Y001 124.06(14) . .
C015 N00O C016 106.32(17) . 2_767
C015 N00O Y001 113.44(13) . .
C016 N00O Y001 114.90(13) 2_767 .
C015 N00O Y001 118.61(13) . 2_767
C016 N00O Y001 118.27(13) 2_767 2_767
Y001 N00O Y001 84.34(5) . 2_767
C015 N00O Dy1 118.61(13) . 2_767
C016 N00O Dy1 118.27(13) 2_767 2_767
Y001 N00O Dy1 84.34(5) . 2_767
Y001 N00O Dy1 0.000(4) 2_767 2_767
C020 N00P C014 123.58(19) . .
C01B C00Q C01N 121.9(2) . .
C01B C00Q C012 107.15(19) . .
C01N C00Q C012 131.0(2) . .
C00Y C00R C00X 121.8(2) . .
C00Y C00R C01T 106.72(19) . .
C00X C00R C01T 131.3(2) . .
C00U C00S C018 121.5(2) . .
C00U C00S C016 106.65(19) . .
C018 C00S C016 131.7(2) . .
O13 C00T C01L 125.2(2) . .
O13 C00T C01P 113.5(2) . .
C01L C00T C01P 121.2(2) . .
C00S C00U C01K 122.0(2) . .
C00S C00U C015 106.93(19) . 2_767
C01K C00U C015 131.0(2) . 2_767
C01G C00V C01V 121.4(2) . .
C01G C00V C010 106.86(19) . .
C01V C00V C010 131.7(2) . .
C01R C00W C01F 122.0(2) . .
C01R C00W C01E 106.96(19) . .
C01F C00W C01E 131.1(2) . .
C01J C00X C00R 117.5(2) . .
C01J C00X H1 121.3 . .
C00R C00X H1 121.3 . .
C00R C00Y C01I 121.4(2) . .
C00R C00Y C01A 106.65(19) . .
C01I C00Y C01A 131.9(2) . .
O8 C00Z C01H 126.3(2) . .
O8 C00Z C013 112.8(2) . .
C01H C00Z C013 120.8(2) . .
N00E C010 N00N 127.6(2) . .
N00E C010 C00V 122.8(2) . .
N00N C010 C00V 109.40(18) . .
O003 C011 C01K 124.9(2) . .
O003 C011 C017 114.33(19) . .
C01K C011 C017 120.8(2) . .
N00M C012 N00C 127.51(19) . .
N00M C012 C00Q 122.83(19) . .
N00C C012 C00Q 109.66(18) . .
O9 C013 C01F 125.5(2) . .
O9 C013 C00Z 113.2(2) . .
C01F C013 C00Z 121.2(2) . .
N00P C014 N00L 127.7(2) . .
N00P C014 C01C 122.6(2) . .
N00L C014 C01C 109.63(19) . .
N00I C015 N00O 127.52(19) . .
N00I C015 C00U 122.42(19) . 2_767
N00O C015 C00U 109.98(18) . 2_767
N00M C016 N00O 126.7(2) . 2_767
N00M C016 C00S 123.24(19) . .
N00O C016 C00S 110.10(18) 2_767 .
O002 C017 C018 124.9(2) . .
O002 C017 C011 113.71(19) . .
C018 C017 C011 121.4(2) . .
C017 C018 C00S 117.0(2) . .
C017 C018 H2 121.5 . .
C00S C018 H2 121.5 . .
N00E C019 N00D 127.2(2) . .
N00E C019 C01R 123.1(2) . .
N00D C019 C01R 109.72(19) . .
N00J C01A N00G 127.1(2) . .
N00J C01A C00Y 123.5(2) . .
N00G C01A C00Y 109.47(19) . .
C00Q C01B C01X 121.7(2) . .
C00Q C01B C01U 106.71(19) . .
C01X C01B C01U 131.5(2) . .
C01D C01C C024 121.7(2) . .
C01D C01C C014 106.53(19) . .
C024 C01C C014 131.7(2) . .
C01C C01D C01L 121.3(2) . .
C01C C01D C01Q 106.61(19) . .
C01L C01D C01Q 132.1(2) . .
N00F C01E N00D 128.0(2) . .
N00F C01E C00W 122.6(2) . .
N00D C01E C00W 109.40(19) . .
C013 C01F C00W 117.2(2) . .
C013 C01F H3 121.4 . .
C00W C01F H3 121.4 . .
C00V C01G C01O 121.3(2) . .
C00V C01G C020 106.38(19) . .
C01O C01G C020 132.3(2) . .
C00Z C01H C01R 117.7(2) . .
C00Z C01H H4 121.1 . .
C01R C01H H4 121.1 . .
C02B C01I C00Y 117.3(2) . .
C02B C01I H5 121.4 . .
C00Y C01I H5 121.4 . .
O005 C01J C00X 124.8(2) . .
O005 C01J C02B 114.2(2) . .
C00X C01J C02B 121.0(2) . .
C011 C01K C00U 117.3(2) . .
C011 C01K H6 121.3 . .
C00U C01K H6 121.3 . .
C00T C01L C01D 117.3(2) . .
C00T C01L H7 121.3 . .
C01D C01L H7 121.3 . .
O007 C01M C01N 125.0(2) . .
O007 C01M C01W 113.9(2) . .
C01N C01M C01W 121.1(2) . .
C01M C01N C00Q 116.9(2) . .
C01M C01N H8 121.5 . .
C00Q C01N H8 121.5 . .
C027 C01O C01G 117.8(2) . .
C027 C01O H9 121.1 . .
C01G C01O H9 121.1 . .
O12 C01P C024 124.5(2) . .
O12 C01P C00T 114.7(2) . .
C024 C01P C00T 120.8(2) . .
N00J C01Q N00L 127.4(2) . .
N00J C01Q C01D 123.1(2) . .
N00L C01Q C01D 109.39(19) . .
C00W C01R C01H 121.0(2) . .
C00W C01R C019 106.11(19) . .
C01H C01R C019 132.9(2) . .
O006 C01S C01V 125.0(2) . .
O006 C01S C027 114.1(2) . .
C01V C01S C027 120.9(2) . .
N00F C01T N00G 127.2(2) . .
N00F C01T C00R 123.3(2) . .
N00G C01T C00R 109.47(19) . .
N00I C01U N00C 127.10(19) . .
N00I C01U C01B 122.86(19) . .
N00C C01U C01B 110.04(19) . .
C01S C01V C00V 117.8(2) . .
C01S C01V H10 121.1 . .
C00V C01V H10 121.1 . .
O11 C01W C01X 124.8(2) . .
O11 C01W C01M 113.9(2) . .
C01X C01W C01M 121.3(2) . .
C01W C01X C01B 116.9(2) . .
C01W C01X H11 121.5 . .
C01B C01X H11 121.5 . .
O003 C01Y C026 106.24(18) . .
O003 C01Y H12 110.5 . .
C026 C01Y H12 110.5 . .
O003 C01Y H13 110.5 . .
C026 C01Y H13 110.5 . .
H12 C01Y H13 108.7 . .
O004 C01Z C029 106.26(19) . .
O004 C01Z H14 110.5 . .
C029 C01Z H14 110.5 . .
O004 C01Z H15 110.5 . .
C029 C01Z H15 110.5 . .
H14 C01Z H15 108.7 . .
N00P C020 N00N 127.4(2) . .
N00P C020 C01G 122.8(2) . .
N00N C020 C01G 109.72(19) . .
C028 C022 C02M 112.0(2) . .
C028 C022 H16 109.2 . .
C02M C022 H16 109.2 . .
C028 C022 H17 109.2 . .
C02M C022 H17 109.2 . .
H16 C022 H17 107.9 . .
O8 C023 C028 105.90(19) . .
O8 C023 H18 110.6 . .
C028 C023 H18 110.6 . .
O8 C023 H19 110.6 . .
C028 C023 H19 110.6 . .
H18 C023 H19 108.7 . .
C01P C024 C01C 117.6(2) . .
C01P C024 H20 121.2 . .
C01C C024 H20 121.2 . .
O005 C025 C031 107.6(2) . .
O005 C025 H21 110.2 . .
C031 C025 H21 110.2 . .
O005 C025 H22 110.2 . .
C031 C025 H22 110.2 . .
H21 C025 H22 108.5 . .
C02Y C026 C01Y 112.8(2) . .
C02Y C026 H23 109.0 . .
C01Y C026 H23 109.0 . .
C02Y C026 H24 109.0 . .
C01Y C026 H24 109.0 . .
H23 C026 H24 107.8 . .
O10 C027 C01O 125.3(2) . .
O10 C027 C01S 113.9(2) . .
C01O C027 C01S 120.8(2) . .
C023 C028 C022 114.1(2) . .
C023 C028 H25 108.7 . .
C022 C028 H25 108.7 . .
C023 C028 H26 108.7 . .
C022 C028 H26 108.7 . .
H25 C028 H26 107.6 . .
C01Z C029 C02K 113.1(2) . .
C01Z C029 H27 109.0 . .
C02K C029 H27 109.0 . .
C01Z C029 H28 109.0 . .
C02K C029 H28 109.0 . .
H27 C029 H28 107.8 . .
O9 C02A C02C 106.1(2) . .
O9 C02A H29 110.5 . .
C02C C02A H29 110.5 . .
O9 C02A H30 110.5 . .
C02C C02A H30 110.5 . .
H29 C02A H30 108.7 . .
O004 C02B C01I 125.5(2) . .
O004 C02B C01J 113.4(2) . .
C01I C02B C01J 121.0(2) . .
C02A C02C C02N 113.7(2) . .
C02A C02C H31 108.8 . .
C02N C02C H31 108.8 . .
C02A C02C H32 108.8 . .
C02N C02C H32 108.8 . .
H31 C02C H32 107.7 . .
C02N C02D H33 109.5 . .
C02N C02D H34 109.5 . .
H33 C02D H34 109.5 . .
C02N C02D H35 109.5 . .
H33 C02D H35 109.5 . .
H34 C02D H35 109.5 . .
O12 C02E C02G 106.12(19) . .
O12 C02E H36 110.5 . .
C02G C02E H36 110.5 . .
O12 C02E H37 110.5 . .
C02G C02E H37 110.5 . .
H36 C02E H37 108.7 . .
O002 C02F C02I 107.8(2) . .
O002 C02F H38 110.1 . .
C02I C02F H38 110.1 . .
O002 C02F H39 110.1 . .
C02I C02F H39 110.1 . .
H38 C02F H39 108.5 . .
C02E C02G C02X 113.2(2) . .
C02E C02G H40 108.9 . .
C02X C02G H40 108.9 . .
C02E C02G H41 108.9 . .
C02X C02G H41 108.9 . .
H40 C02G H41 107.8 . .
O13 C02H C02Q 106.9(2) . .
O13 C02H H42 110.3 . .
C02Q C02H H42 110.3 . .
O13 C02H H43 110.3 . .
C02Q C02H H43 110.3 . .
H42 C02H H43 108.6 . .
C02P C02I C02F 113.9(2) . .
C02P C02I H44 108.8 . .
C02F C02I H44 108.8 . .
C02P C02I H45 108.8 . .
C02F C02I H45 108.8 . .
H44 C02I H45 107.7 . .
O007 C02J C02L 106.40(19) . .
O007 C02J H46 110.4 . .
C02L C02J H46 110.4 . .
O007 C02J H47 110.4 . .
C02L C02J H47 110.4 . .
H46 C02J H47 108.6 . .
C035 C02K C029 116.5(3) . .
C035 C02K H48 108.2 . .
C029 C02K H48 108.2 . .
C035 C02K H49 108.2 . .
C029 C02K H49 108.2 . .
H48 C02K H49 107.3 . .
C02R C02L C02J 112.9(2) . .
C02R C02L H50 109.0 . .
C02J C02L H50 109.0 . .
C02R C02L H51 109.0 . .
C02J C02L H51 109.0 . .
H50 C02L H51 107.8 . .
C022 C02M H52 109.5 . .
C022 C02M H53 109.5 . .
H52 C02M H53 109.5 . .
C022 C02M H54 109.5 . .
H52 C02M H54 109.5 . .
H53 C02M H54 109.5 . .
C02C C02N C02D 113.1(2) . .
C02C C02N H55 109.0 . .
C02D C02N H55 109.0 . .
C02C C02N H56 109.0 . .
C02D C02N H56 109.0 . .
H55 C02N H56 107.8 . .
O006 C02O C02V 107.9(2) . .
O006 C02O H57 110.1 . .
C02V C02O H57 110.1 . .
O006 C02O H58 110.1 . .
C02V C02O H58 110.1 . .
H57 C02O H58 108.4 . .
C02I C02P C02U 113.0(2) . .
C02I C02P H59 109.0 . .
C02U C02P H59 109.0 . .
C02I C02P H60 109.0 . .
C02U C02P H60 109.0 . .
H59 C02P H60 107.8 . .
C02H C02Q C02T 114.9(2) . .
C02H C02Q H61 108.6 . .
C02T C02Q H61 108.6 . .
C02H C02Q H62 108.6 . .
C02T C02Q H62 108.6 . .
H61 C02Q H62 107.5 . .
C02L C02R C036 111.6(3) . .
C02L C02R H63 109.3 . .
C036 C02R H63 109.3 . .
C02L C02R H64 109.3 . .
C036 C02R H64 109.3 . .
H63 C02R H64 108.0 . .
C033 C02S C02Z 113.0(3) . .
C033 C02S H65 109.0 . .
C02Z C02S H65 109.0 . .
C033 C02S H66 109.0 . .
C02Z C02S H66 109.0 . .
H65 C02S H66 107.8 . .
C030 C02T C02Q 114.6(2) . .
C030 C02T H67 108.6 . .
C02Q C02T H67 108.6 . .
C030 C02T H68 108.6 . .
C02Q C02T H68 108.6 . .
H67 C02T H68 107.6 . .
C02P C02U H69 109.5 . .
C02P C02U H70 109.5 . .
H69 C02U H70 109.5 . .
C02P C02U H71 109.5 . .
H69 C02U H71 109.5 . .
H70 C02U H71 109.5 . .
C02O C02V C039 110.6(3) . .
C02O C02V H72 109.5 . .
C039 C02V H72 109.5 . .
C02O C02V H73 109.5 . .
C039 C02V H73 109.5 . .
H72 C02V H73 108.1 . .
O11 C02W C03B 107.0(2) . .
O11 C02W H74 110.3 . .
C03B C02W H74 110.3 . .
O11 C02W H75 110.3 . .
C03B C02W H75 110.3 . .
H74 C02W H75 108.6 . .
C02G C02X C032 111.4(2) . .
C02G C02X H76 109.4 . .
C032 C02X H76 109.4 . .
C02G C02X H77 109.4 . .
C032 C02X H77 109.4 . .
H76 C02X H77 108.0 . .
C026 C02Y C034 112.5(2) . .
C026 C02Y H78 109.1 . .
C034 C02Y H78 109.1 . .
C026 C02Y H79 109.1 . .
C034 C02Y H79 109.1 . .
H78 C02Y H79 107.8 . .
O10 C02Z C02S 105.5(2) . .
O10 C02Z H80 110.6 . .
C02S C02Z H80 110.6 . .
O10 C02Z H81 110.6 . .
C02S C02Z H81 110.6 . .
H80 C02Z H81 108.8 . .
C02T C030 H82 109.5 . .
C02T C030 H83 109.5 . .
H82 C030 H83 109.5 . .
C02T C030 H84 109.5 . .
H82 C030 H84 109.5 . .
H83 C030 H84 109.5 . .
C025 C031 C037 113.5(3) . .
C025 C031 H85 108.9 . .
C037 C031 H85 108.9 . .
C025 C031 H86 108.9 . .
C037 C031 H86 108.9 . .
H85 C031 H86 107.7 . .
C02X C032 H87 109.5 . .
C02X C032 H88 109.5 . .
H87 C032 H88 109.5 . .
C02X C032 H89 109.5 . .
H87 C032 H89 109.5 . .
H88 C032 H89 109.5 . .
C02S C033 C038 110.2(3) . .
C02S C033 H90 109.6 . .
C038 C033 H90 109.6 . .
C02S C033 H91 109.6 . .
C038 C033 H91 109.6 . .
H90 C033 H91 108.1 . .
C02Y C034 H92 109.5 . .
C02Y C034 H93 109.5 . .
H92 C034 H93 109.5 . .
C02Y C034 H94 109.5 . .
H92 C034 H94 109.5 . .
H93 C034 H94 109.5 . .
C02K C035 H95 109.5 . .
C02K C035 H96 109.5 . .
H95 C035 H96 109.5 . .
C02K C035 H97 109.5 . .
H95 C035 H97 109.5 . .
H96 C035 H97 109.5 . .
C02R C036 H98 109.5 . .
C02R C036 H99 109.5 . .
H98 C036 H99 109.5 . .
C02R C036 H100 109.5 . .
H98 C036 H100 109.5 . .
H99 C036 H100 109.5 . .
C03D C037 C031 114.5(3) . .
C03D C037 H101 108.6 . .
C031 C037 H101 108.6 . .
C03D C037 H102 108.6 . .
C031 C037 H102 108.6 . .
H101 C037 H102 107.6 . .
C033 C038 H103 109.5 . .
C033 C038 H104 109.5 . .
H103 C038 H104 109.5 . .
C033 C038 H105 109.5 . .
H103 C038 H105 109.5 . .
H104 C038 H105 109.5 . .
C02V C039 C03C 112.8(4) . .
C02V C039 H106 109.0 . .
C03C C039 H106 109.0 . .
C02V C039 H107 109.0 . .
C03C C039 H107 109.0 . .
H106 C039 H107 107.8 . .
O14 C03A C03F 108.7(4) . .
O14 C03A H108 110.0 . .
C03F C03A H108 110.0 . .
O14 C03A H109 110.0 . .
C03F C03A H109 110.0 . .
H108 C03A H109 108.3 . .
C40 C03B C02W 124.7(9) . .
C40 C03B C03E 34.8(13) . .
C02W C03B C03E 107.1(4) . .
C40 C03B H110 75.7 . .
C02W C03B H110 110.3 . .
C03E C03B H110 110.3 . .
C40 C03B H111 119.6 . .
C02W C03B H111 110.3 . .
C03E C03B H111 110.3 . .
H110 C03B H111 108.6 . .
C40 C03B H112 106.2 . .
C02W C03B H112 106.2 . .
C03E C03B H112 85.2 . .
H110 C03B H112 133.2 . .
H111 C03B H112 28.9 . .
C40 C03B H113 106.2 . .
C02W C03B H113 106.2 . .
C03E C03B H113 139.9 . .
H110 C03B H113 35.5 . .
H111 C03B H113 77.8 . .
H112 C03B H113 106.4 . .
C039 C03C H114 109.5 . .
C039 C03C H115 109.5 . .
H114 C03C H115 109.5 . .
C039 C03C H116 109.5 . .
H114 C03C H116 109.5 . .
H115 C03C H116 109.5 . .
C037 C03D H117 109.5 . .
C037 C03D H118 109.5 . .
H117 C03D H118 109.5 . .
C037 C03D H119 109.5 . .
H117 C03D H119 109.5 . .
H118 C03D H119 109.5 . .
C03B C03E C41 110.8(6) . .
C03B C03E H120 109.5 . .
C41 C03E H120 109.5 . .
C03B C03E H121 109.5 . .
C41 C03E H121 109.5 . .
H120 C03E H121 108.1 . .
C03A C03F H122 109.5 . .
C03A C03F H123 109.5 . .
H122 C03F H123 109.5 . .
C03A C03F H124 109.5 . .
H122 C03F H124 109.5 . .
H123 C03F H124 109.5 . .
C03B C40 C03G 121.6(16) . .
C03B C40 H128 106.9 . .
C03G C40 H128 106.9 . .
C03B C40 H129 106.9 . .
C03G C40 H129 106.9 . .
H128 C40 H129 106.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y001 N00G 2.3322(18) .
Y001 N00L 2.3434(18) .
Y001 N00D 2.3468(18) .
Y001 N00N 2.3649(18) .
Y001 N00O 2.5756(18) .
Y001 N00C 2.5837(18) .
Y001 N00C 2.6126(18) 2_767
Y001 N00O 2.6265(18) 2_767
Y001 Y001 3.4925(3) 2_767
O002 C017 1.371(3) .
O002 C02F 1.431(3) .
O003 C011 1.360(3) .
O003 C01Y 1.437(3) .
O004 C02B 1.362(3) .
O004 C01Z 1.435(3) .
O005 C01J 1.361(3) .
O005 C025 1.429(3) .
O006 C01S 1.368(3) .
O006 C02O 1.432(3) .
O007 C01M 1.366(3) .
O007 C02J 1.434(3) .
O12 C01P 1.367(3) .
O12 C02E 1.438(3) .
O13 C00T 1.364(3) .
O13 C02H 1.431(3) .
O8 C00Z 1.363(3) .
O8 C023 1.430(3) .
O9 C013 1.364(3) .
O9 C02A 1.430(3) .
N00C C01U 1.391(3) .
N00C C012 1.393(3) .
N00C Dy1 2.6126(18) 2_767
N00C Y001 2.6126(18) 2_767
N00D C01E 1.379(3) .
N00D C019 1.380(3) .
N00E C019 1.334(3) .
N00E C010 1.337(3) .
N00F C01E 1.338(3) .
N00F C01T 1.339(3) .
N00G C01T 1.380(3) .
N00G C01A 1.383(3) .
O11 C01W 1.369(3) .
O11 C02W 1.438(3) .
N00I C015 1.329(3) .
N00I C01U 1.330(3) .
N00J C01A 1.335(3) .
N00J C01Q 1.335(3) .
O10 C027 1.365(3) .
O10 C02Z 1.430(3) .
N00L C014 1.375(3) .
N00L C01Q 1.381(3) .
N00M C012 1.326(3) .
N00M C016 1.332(3) .
N00N C020 1.376(3) .
N00N C010 1.387(3) .
N00O C015 1.391(3) .
N00O C016 1.394(3) 2_767
N00O Y001 2.6265(18) 2_767
N00O Dy1 2.6265(18) 2_767
N00P C020 1.335(3) .
N00P C014 1.338(3) .
C00Q C01B 1.387(3) .
C00Q C01N 1.403(3) .
C00Q C012 1.449(3) .
C00R C00Y 1.393(3) .
C00R C00X 1.394(3) .
C00R C01T 1.456(3) .
C00S C00U 1.392(3) .
C00S C018 1.400(3) .
C00S C016 1.449(3) .
C00T C01L 1.386(3) .
C00T C01P 1.428(3) .
C00U C01K 1.396(3) .
C00U C015 1.450(3) 2_767
C00V C01G 1.393(3) .
C00V C01V 1.400(3) .
C00V C010 1.456(3) .
C00W C01R 1.397(3) .
C00W C01F 1.402(3) .
C00W C01E 1.455(3) .
C00X C01J 1.390(3) .
C00X H1 0.9300 .
C00Y C01I 1.407(3) .
C00Y C01A 1.456(3) .
C00Z C01H 1.385(3) .
C00Z C013 1.435(3) .
C011 C01K 1.384(3) .
C011 C017 1.431(3) .
C013 C01F 1.382(3) .
C014 C01C 1.460(3) .
C015 C00U 1.450(3) 2_767
C016 N00O 1.394(3) 2_767
C017 C018 1.388(3) .
C018 H2 0.9300 .
C019 C01R 1.460(3) .
C01B C01X 1.400(3) .
C01B C01U 1.448(3) .
C01C C01D 1.392(3) .
C01C C024 1.396(3) .
C01D C01L 1.401(3) .
C01D C01Q 1.460(3) .
C01F H3 0.9300 .
C01G C01O 1.396(3) .
C01G C020 1.462(3) .
C01H C01R 1.402(3) .
C01H H4 0.9300 .
C01I C02B 1.387(3) .
C01I H5 0.9300 .
C01J C02B 1.430(3) .
C01K H6 0.9300 .
C01L H7 0.9300 .
C01M C01N 1.381(3) .
C01M C01W 1.431(3) .
C01N H8 0.9300 .
C01O C027 1.390(3) .
C01O H9 0.9300 .
C01P C024 1.384(3) .
C01S C01V 1.385(3) .
C01S C027 1.424(3) .
C01V H10 0.9300 .
C01W C01X 1.384(3) .
C01X H11 0.9300 .
C01Y C026 1.516(3) .
C01Y H12 0.9700 .
C01Y H13 0.9700 .
C01Z C029 1.517(3) .
C01Z H14 0.9700 .
C01Z H15 0.9700 .
O14 C03A 1.490(5) .
C022 C028 1.524(4) .
C022 C02M 1.534(3) .
C022 H16 0.9700 .
C022 H17 0.9700 .
C023 C028 1.514(3) .
C023 H18 0.9700 .
C023 H19 0.9700 .
C024 H20 0.9300 .
C025 C031 1.502(4) .
C025 H21 0.9700 .
C025 H22 0.9700 .
C026 C02Y 1.509(3) .
C026 H23 0.9700 .
C026 H24 0.9700 .
C028 H25 0.9700 .
C028 H26 0.9700 .
C029 C02K 1.536(4) .
C029 H27 0.9700 .
C029 H28 0.9700 .
C02A C02C 1.517(3) .
C02A H29 0.9700 .
C02A H30 0.9700 .
C02C C02N 1.527(4) .
C02C H31 0.9700 .
C02C H32 0.9700 .
C02D C02N 1.528(4) .
C02D H33 0.9600 .
C02D H34 0.9600 .
C02D H35 0.9600 .
C02E C02G 1.512(3) .
C02E H36 0.9700 .
C02E H37 0.9700 .
C02F C02I 1.525(3) .
C02F H38 0.9700 .
C02F H39 0.9700 .
C02G C02X 1.527(4) .
C02G H40 0.9700 .
C02G H41 0.9700 .
C02H C02Q 1.517(3) .
C02H H42 0.9700 .
C02H H43 0.9700 .
C02I C02P 1.516(4) .
C02I H44 0.9700 .
C02I H45 0.9700 .
C02J C02L 1.515(3) .
C02J H46 0.9700 .
C02J H47 0.9700 .
C02K C035 1.498(4) .
C02K H48 0.9700 .
C02K H49 0.9700 .
C02L C02R 1.511(4) .
C02L H50 0.9700 .
C02L H51 0.9700 .
C02M H52 0.9600 .
C02M H53 0.9600 .
C02M H54 0.9600 .
C02N H55 0.9700 .
C02N H56 0.9700 .
C02O C02V 1.518(3) .
C02O H57 0.9700 .
C02O H58 0.9700 .
C02P C02U 1.529(4) .
C02P H59 0.9700 .
C02P H60 0.9700 .
C02Q C02T 1.526(4) .
C02Q H61 0.9700 .
C02Q H62 0.9700 .
C02R C036 1.527(4) .
C02R H63 0.9700 .
C02R H64 0.9700 .
C02S C033 1.516(4) .
C02S C02Z 1.519(4) .
C02S H65 0.9700 .
C02S H66 0.9700 .
C02T C030 1.525(4) .
C02T H67 0.9700 .
C02T H68 0.9700 .
C02U H69 0.9600 .
C02U H70 0.9600 .
C02U H71 0.9600 .
C02V C039 1.523(5) .
C02V H72 0.9700 .
C02V H73 0.9700 .
C02W C03B 1.506(4) .
C02W H74 0.9700 .
C02W H75 0.9700 .
C02X C032 1.534(4) .
C02X H76 0.9700 .
C02X H77 0.9700 .
C02Y C034 1.522(4) .
C02Y H78 0.9700 .
C02Y H79 0.9700 .
C02Z H80 0.9700 .
C02Z H81 0.9700 .
C030 H82 0.9600 .
C030 H83 0.9600 .
C030 H84 0.9600 .
C031 C037 1.525(5) .
C031 H85 0.9700 .
C031 H86 0.9700 .
C032 H87 0.9600 .
C032 H88 0.9600 .
C032 H89 0.9600 .
C033 C038 1.544(4) .
C033 H90 0.9700 .
C033 H91 0.9700 .
C034 H92 0.9600 .
C034 H93 0.9600 .
C034 H94 0.9600 .
C035 H95 0.9600 .
C035 H96 0.9600 .
C035 H97 0.9600 .
C036 H98 0.9600 .
C036 H99 0.9600 .
C036 H100 0.9600 .
C037 C03D 1.519(6) .
C037 H101 0.9700 .
C037 H102 0.9700 .
C038 H103 0.9600 .
C038 H104 0.9600 .
C038 H105 0.9600 .
C039 C03C 1.526(5) .
C039 H106 0.9700 .
C039 H107 0.9700 .
C03A C03F 1.506(6) .
C03A H108 0.9700 .
C03A H109 0.9700 .
C03B C40 1.323(15) .
C03B C03E 1.544(9) .
C03B H110 0.9700 .
C03B H111 0.9700 .
C03B H112 0.9700 .
C03B H113 0.9700 .
C03C H114 0.9600 .
C03C H115 0.9600 .
C03C H116 0.9600 .
C03D H117 0.9600 .
C03D H118 0.9600 .
C03D H119 0.9600 .
C03E C41 1.578(9) .
C03E H120 0.9700 .
C03E H121 0.9700 .
C03F H122 0.9600 .
C03F H123 0.9600 .
C03F H124 0.9600 .
C03G C40 1.571(17) .
C03G H125 0.9600 .
C03G H126 0.9600 .
C03G H127 0.9600 .
C40 H128 0.9700 .
C40 H129 0.9700 .
C41 H130 0.9600 .
C41 H131 0.9600 .
C41 H132 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N00G Y001 N00C C01U 144.18(14) . .
N00L Y001 N00C C01U 87.54(15) . .
N00D Y001 N00C C01U -41.5(2) . .
N00N Y001 N00C C01U 15.31(15) . .
N00O Y001 N00C C01U -63.45(14) . .
N00C Y001 N00C C01U -119.93(15) 2_767 .
N00O Y001 N00C C01U -175.46(16) 2_767 .
Y001 Y001 N00C C01U -119.93(15) 2_767 .
N00G Y001 N00C C012 20.54(18) . .
N00L Y001 N00C C012 -36.11(14) . .
N00D Y001 N00C C012 -165.11(14) . .
N00N Y001 N00C C012 -108.34(15) . .
N00O Y001 N00C C012 172.90(16) . .
N00C Y001 N00C C012 116.43(16) 2_767 .
N00O Y001 N00C C012 60.90(14) 2_767 .
Y001 Y001 N00C C012 116.43(16) 2_767 .
N00G Y001 N00C Dy1 -95.89(8) . 2_767
N00L Y001 N00C Dy1 -152.54(6) . 2_767
N00D Y001 N00C Dy1 78.47(14) . 2_767
N00N Y001 N00C Dy1 135.24(6) . 2_767
N00O Y001 N00C Dy1 56.48(5) . 2_767
N00C Y001 N00C Dy1 0.0 2_767 2_767
N00O Y001 N00C Dy1 -55.53(5) 2_767 2_767
Y001 Y001 N00C Dy1 0.0 2_767 2_767
N00G Y001 N00C Y001 -95.89(8) . 2_767
N00L Y001 N00C Y001 -152.54(6) . 2_767
N00D Y001 N00C Y001 78.47(14) . 2_767
N00N Y001 N00C Y001 135.24(6) . 2_767
N00O Y001 N00C Y001 56.48(5) . 2_767
N00C Y001 N00C Y001 0.0 2_767 2_767
N00O Y001 N00C Y001 -55.53(5) 2_767 2_767
N00G Y001 N00D C01E 45.95(16) . .
N00L Y001 N00D C01E 107.89(16) . .
N00N Y001 N00D C01E 169.21(18) . .
N00O Y001 N00D C01E -110.09(16) . .
N00C Y001 N00D C01E -129.74(17) . .
N00C Y001 N00D C01E -47.63(16) 2_767 .
N00O Y001 N00D C01E -11.1(2) 2_767 .
Y001 Y001 N00D C01E -70.31(17) 2_767 .
N00G Y001 N00D C019 -165.57(18) . .
N00L Y001 N00D C019 -103.63(17) . .
N00N Y001 N00D C019 -42.31(16) . .
N00O Y001 N00D C019 38.39(17) . .
N00C Y001 N00D C019 18.7(3) . .
N00C Y001 N00D C019 100.86(17) 2_767 .
N00O Y001 N00D C019 137.42(16) 2_767 .
Y001 Y001 N00D C019 78.17(17) 2_767 .
N00L Y001 N00G C01T -170.71(17) . .
N00D Y001 N00G C01T -47.70(16) . .
N00N Y001 N00G C01T -109.06(16) . .
N00O Y001 N00G C01T 12.1(2) . .
N00C Y001 N00G C01T 129.68(15) . .
N00C Y001 N00G C01T 31.62(16) 2_767 .
N00O Y001 N00G C01T 93.74(16) 2_767 .
Y001 Y001 N00G C01T 70.25(16) 2_767 .
N00L Y001 N00G C01A 46.41(16) . .
N00D Y001 N00G C01A 169.43(17) . .
N00N Y001 N00G C01A 108.06(16) . .
N00O Y001 N00G C01A -130.80(16) . .
N00C Y001 N00G C01A -13.2(2) . .
N00C Y001 N00G C01A -111.26(16) 2_767 .
N00O Y001 N00G C01A -49.13(16) 2_767 .
Y001 Y001 N00G C01A -72.62(17) 2_767 .
N00G Y001 N00L C014 165.08(18) . .
N00D Y001 N00L C014 102.85(17) . .
N00N Y001 N00L C014 41.82(16) . .
N00O Y001 N00L C014 -16.8(2) . .
N00C Y001 N00L C014 -54.74(16) . .
N00C Y001 N00L C014 -139.42(16) 2_767 .
N00O Y001 N00L C014 -116.88(17) 2_767 .
Y001 Y001 N00L C014 -78.98(17) 2_767 .
N00G Y001 N00L C01Q -44.81(16) . .
N00D Y001 N00L C01Q -107.04(16) . .
N00N Y001 N00L C01Q -168.07(17) . .
N00O Y001 N00L C01Q 133.34(15) . .
N00C Y001 N00L C01Q 95.37(16) . .
N00C Y001 N00L C01Q 10.7(2) 2_767 .
N00O Y001 N00L C01Q 33.23(16) 2_767 .
Y001 Y001 N00L C01Q 71.13(17) 2_767 .
N00G Y001 N00N C020 -102.95(17) . .
N00L Y001 N00N C020 -41.33(16) . .
N00D Y001 N00N C020 -164.87(18) . .
N00O Y001 N00N C020 101.04(17) . .
N00C Y001 N00N C020 38.14(17) . .
N00C Y001 N00N C020 139.47(15) 2_767 .
N00O Y001 N00N C020 15.6(3) 2_767 .
Y001 Y001 N00N C020 77.76(17) 2_767 .
N00G Y001 N00N C010 103.46(17) . .
N00L Y001 N00N C010 165.09(18) . .
N00D Y001 N00N C010 41.54(16) . .
N00O Y001 N00N C010 -52.54(16) . .
N00C Y001 N00N C010 -115.44(17) . .
N00C Y001 N00N C010 -14.1(2) 2_767 .
N00O Y001 N00N C010 -138.00(16) 2_767 .
Y001 Y001 N00N C010 -75.82(17) 2_767 .
N00G Y001 N00O C015 -163.63(14) . .
N00L Y001 N00O C015 20.14(18) . .
N00D Y001 N00O C015 -107.64(14) . .
N00N Y001 N00O C015 -35.49(14) . .
N00C Y001 N00O C015 62.74(14) . .
N00C Y001 N00O C015 174.36(16) 2_767 .
N00O Y001 N00O C015 118.78(15) 2_767 .
Y001 Y001 N00O C015 118.78(15) 2_767 .
N00G Y001 N00O C016 -41.0(2) . 2_767
N00L Y001 N00O C016 142.76(14) . 2_767
N00D Y001 N00O C016 14.98(15) . 2_767
N00N Y001 N00O C016 87.13(14) . 2_767
N00C Y001 N00O C016 -174.64(16) . 2_767
N00C Y001 N00O C016 -63.02(14) 2_767 2_767
N00O Y001 N00O C016 -118.60(15) 2_767 2_767
Y001 Y001 N00O C016 -118.60(15) 2_767 2_767
N00G Y001 N00O Y001 77.59(13) . 2_767
N00L Y001 N00O Y001 -98.64(8) . 2_767
N00D Y001 N00O Y001 133.58(6) . 2_767
N00N Y001 N00O Y001 -154.27(6) . 2_767
N00C Y001 N00O Y001 -56.04(5) . 2_767
N00C Y001 N00O Y001 55.59(5) 2_767 2_767
N00O Y001 N00O Y001 0.000(1) 2_767 2_767
N00G Y001 N00O Dy1 77.59(13) . 2_767
N00L Y001 N00O Dy1 -98.64(8) . 2_767
N00D Y001 N00O Dy1 133.58(6) . 2_767
N00N Y001 N00O Dy1 -154.27(6) . 2_767
N00C Y001 N00O Dy1 -56.04(5) . 2_767
N00C Y001 N00O Dy1 55.59(5) 2_767 2_767
N00O Y001 N00O Dy1 0.000(1) 2_767 2_767
Y001 Y001 N00O Dy1 0.0 2_767 2_767
C02H O13 C00T C01L 3.5(3) . .
C02H O13 C00T C01P -175.6(2) . .
C018 C00S C00U C01K -2.4(3) . .
C016 C00S C00U C01K -177.8(2) . .
C018 C00S C00U C015 174.2(2) . 2_767
C016 C00S C00U C015 -1.2(2) . 2_767
C00Y C00R C00X C01J 0.0(3) . .
C01T C00R C00X C01J -174.2(2) . .
C00X C00R C00Y C01I 2.2(3) . .
C01T C00R C00Y C01I 177.6(2) . .
C00X C00R C00Y C01A -173.9(2) . .
C01T C00R C00Y C01A 1.5(2) . .
C023 O8 C00Z C01H 10.3(3) . .
C023 O8 C00Z C013 -170.5(2) . .
C019 N00E C010 N00N -2.8(3) . .
C019 N00E C010 C00V 172.4(2) . .
C020 N00N C010 N00E 171.4(2) . .
Y001 N00N C010 N00E -31.3(3) . .
C020 N00N C010 C00V -4.3(2) . .
Y001 N00N C010 C00V 152.95(14) . .
C01G C00V C010 N00E -173.4(2) . .
C01V C00V C010 N00E 6.6(4) . .
C01G C00V C010 N00N 2.6(2) . .
C01V C00V C010 N00N -177.4(2) . .
C01Y O003 C011 C01K -0.3(3) . .
C01Y O003 C011 C017 178.0(2) . .
C016 N00M C012 N00C 2.5(3) . .
C016 N00M C012 C00Q -177.0(2) . .
C01U N00C C012 N00M -179.4(2) . .
Y001 N00C C012 N00M -52.4(3) . .
Dy1 N00C C012 N00M 44.7(3) 2_767 .
Y001 N00C C012 N00M 44.7(3) 2_767 .
C01U N00C C012 C00Q 0.2(2) . .
Y001 N00C C012 C00Q 127.16(15) . .
Dy1 N00C C012 C00Q -135.72(15) 2_767 .
Y001 N00C C012 C00Q -135.72(15) 2_767 .
C01B C00Q C012 N00M 178.6(2) . .
C01N C00Q C012 N00M -0.4(4) . .
C01B C00Q C012 N00C -1.0(2) . .
C01N C00Q C012 N00C 180.0(2) . .
C02A O9 C013 C01F -8.7(3) . .
C02A O9 C013 C00Z 170.9(2) . .
O8 C00Z C013 O9 -1.2(3) . .
C01H C00Z C013 O9 178.0(2) . .
O8 C00Z C013 C01F 178.4(2) . .
C01H C00Z C013 C01F -2.5(3) . .
C020 N00P C014 N00L -2.8(4) . .
C020 N00P C014 C01C 175.5(2) . .
C01Q N00L C014 N00P 174.2(2) . .
Y001 N00L C014 N00P -31.9(3) . .
C01Q N00L C014 C01C -4.2(2) . .
Y001 N00L C014 C01C 149.58(15) . .
C01U N00I C015 N00O -0.2(3) . .
C01U N00I C015 C00U -176.8(2) . 2_767
C016 N00O C015 N00I -176.5(2) 2_767 .
Y001 N00O C015 N00I -49.2(3) . .
Y001 N00O C015 N00I 47.3(3) 2_767 .
Dy1 N00O C015 N00I 47.3(3) 2_767 .
C016 N00O C015 C00U 0.4(2) 2_767 2_767
Y001 N00O C015 C00U 127.69(15) . 2_767
Y001 N00O C015 C00U -135.76(14) 2_767 2_767
Dy1 N00O C015 C00U -135.76(14) 2_767 2_767
C012 N00M C016 N00O 1.7(3) . 2_767
C012 N00M C016 C00S -177.3(2) . .
C00U C00S C016 N00M -179.8(2) . .
C018 C00S C016 N00M 5.4(4) . .
C00U C00S C016 N00O 1.0(2) . 2_767
C018 C00S C016 N00O -173.7(2) . 2_767
C02F O002 C017 C018 8.0(3) . .
C02F O002 C017 C011 -170.3(2) . .
O003 C011 C017 O002 -3.2(3) . .
C01K C011 C017 O002 175.2(2) . .
O003 C011 C017 C018 178.4(2) . .
C01K C011 C017 C018 -3.2(3) . .
O002 C017 C018 C00S -175.3(2) . .
C011 C017 C018 C00S 2.9(3) . .
C00U C00S C018 C017 -0.2(3) . .
C016 C00S C018 C017 173.9(2) . .
C010 N00E C019 N00D 2.8(3) . .
C010 N00E C019 C01R -176.0(2) . .
C01E N00D C019 N00E -175.9(2) . .
Y001 N00D C019 N00E 32.1(3) . .
C01E N00D C019 C01R 3.0(2) . .
Y001 N00D C019 C01R -148.95(14) . .
C01Q N00J C01A N00G -2.8(3) . .
C01Q N00J C01A C00Y 176.8(2) . .
C01T N00G C01A N00J 177.2(2) . .
Y001 N00G C01A N00J -35.6(3) . .
C01T N00G C01A C00Y -2.4(2) . .
Y001 N00G C01A C00Y 144.75(15) . .
C00R C00Y C01A N00J -179.2(2) . .
C01I C00Y C01A N00J 5.3(4) . .
C00R C00Y C01A N00G 0.5(2) . .
C01I C00Y C01A N00G -175.1(2) . .
C01N C00Q C01B C01X 2.4(3) . .
C012 C00Q C01B C01X -176.7(2) . .
C01N C00Q C01B C01U -179.6(2) . .
C012 C00Q C01B C01U 1.3(2) . .
N00P C014 C01C C01D -176.3(2) . .
N00L C014 C01C C01D 2.3(2) . .
N00P C014 C01C C024 4.8(4) . .
N00L C014 C01C C024 -176.7(2) . .
C024 C01C C01D C01L -0.5(3) . .
C014 C01C C01D C01L -179.5(2) . .
C024 C01C C01D C01Q 179.6(2) . .
C014 C01C C01D C01Q 0.5(2) . .
C01T N00F C01E N00D -4.5(4) . .
C01T N00F C01E C00W 173.4(2) . .
C019 N00D C01E N00F 174.0(2) . .
Y001 N00D C01E N00F -32.7(3) . .
C019 N00D C01E C00W -4.2(2) . .
Y001 N00D C01E C00W 149.15(14) . .
C01R C00W C01E N00F -174.4(2) . .
C01F C00W C01E N00F 6.7(4) . .
C01R C00W C01E N00D 3.8(2) . .
C01F C00W C01E N00D -175.1(2) . .
O9 C013 C01F C00W -178.9(2) . .
C00Z C013 C01F C00W 1.6(3) . .
C01R C00W C01F C013 0.8(3) . .
C01E C00W C01F C013 179.6(2) . .
C01V C00V C01G C01O -0.2(3) . .
C010 C00V C01G C01O 179.8(2) . .
C01V C00V C01G C020 -179.9(2) . .
C010 C00V C01G C020 0.1(2) . .
O8 C00Z C01H C01R 180.0(2) . .
C013 C00Z C01H C01R 0.9(3) . .
C00R C00Y C01I C02B -1.9(3) . .
C01A C00Y C01I C02B 173.1(2) . .
C025 O005 C01J C00X -7.5(3) . .
C025 O005 C01J C02B 171.6(2) . .
C00R C00X C01J O005 176.6(2) . .
C00R C00X C01J C02B -2.4(3) . .
O003 C011 C01K C00U 178.9(2) . .
C017 C011 C01K C00U 0.6(3) . .
C00S C00U C01K C011 2.1(3) . .
C015 C00U C01K C011 -173.5(2) 2_767 .
O13 C00T C01L C01D -179.2(2) . .
C01P C00T C01L C01D -0.1(3) . .
C01C C01D C01L C00T 0.6(3) . .
C01Q C01D C01L C00T -179.5(2) . .
C02J O007 C01M C01N -0.6(3) . .
C02J O007 C01M C01W -179.9(2) . .
O007 C01M C01N C00Q 178.3(2) . .
C01W C01M C01N C00Q -2.4(3) . .
C01B C00Q C01N C01M -0.7(3) . .
C012 C00Q C01N C01M 178.2(2) . .
C00V C01G C01O C027 -0.5(4) . .
C020 C01G C01O C027 179.2(2) . .
C02E O12 C01P C024 7.8(3) . .
C02E O12 C01P C00T -172.3(2) . .
O13 C00T C01P O12 -1.2(3) . .
C01L C00T C01P O12 179.6(2) . .
O13 C00T C01P C024 178.7(2) . .
C01L C00T C01P C024 -0.5(4) . .
C01A N00J C01Q N00L 4.7(3) . .
C01A N00J C01Q C01D -173.4(2) . .
C014 N00L C01Q N00J -173.7(2) . .
Y001 N00L C01Q N00J 31.9(3) . .
C014 N00L C01Q C01D 4.6(2) . .
Y001 N00L C01Q C01D -149.80(14) . .
C01C C01D C01Q N00J 175.2(2) . .
C01L C01D C01Q N00J -4.7(4) . .
C01C C01D C01Q N00L -3.2(2) . .
C01L C01D C01Q N00L 176.9(2) . .
C01F C00W C01R C01H -2.4(3) . .
C01E C00W C01R C01H 178.6(2) . .
C01F C00W C01R C019 177.1(2) . .
C01E C00W C01R C019 -1.9(2) . .
C00Z C01H C01R C00W 1.4(3) . .
C00Z C01H C01R C019 -177.9(2) . .
N00E C019 C01R C00W 178.4(2) . .
N00D C019 C01R C00W -0.6(2) . .
N00E C019 C01R C01H -2.2(4) . .
N00D C019 C01R C01H 178.8(2) . .
C02O O006 C01S C01V -5.4(4) . .
C02O O006 C01S C027 174.5(2) . .
C01E N00F C01T N00G 2.7(3) . .
C01E N00F C01T C00R -176.6(2) . .
C01A N00G C01T N00F -176.0(2) . .
Y001 N00G C01T N00F 36.4(3) . .
C01A N00G C01T C00R 3.4(2) . .
Y001 N00G C01T C00R -144.25(15) . .
C00Y C00R C01T N00F 176.3(2) . .
C00X C00R C01T N00F -8.8(4) . .
C00Y C00R C01T N00G -3.1(2) . .
C00X C00R C01T N00G 171.8(2) . .
C015 N00I C01U N00C -0.9(3) . .
C015 N00I C01U C01B 178.3(2) . .
C012 N00C C01U N00I 180.0(2) . .
Y001 N00C C01U N00I 50.9(3) . .
Dy1 N00C C01U N00I -46.0(3) 2_767 .
Y001 N00C C01U N00I -46.0(3) 2_767 .
C012 N00C C01U C01B 0.6(2) . .
Y001 N00C C01U C01B -128.44(15) . .
Dy1 N00C C01U C01B 134.65(15) 2_767 .
Y001 N00C C01U C01B 134.65(15) 2_767 .
C00Q C01B C01U N00I 179.4(2) . .
C01X C01B C01U N00I -2.8(4) . .
C00Q C01B C01U N00C -1.2(2) . .
C01X C01B C01U N00C 176.6(2) . .
O006 C01S C01V C00V 179.4(2) . .
C027 C01S C01V C00V -0.4(3) . .
C01G C00V C01V C01S 0.6(3) . .
C010 C00V C01V C01S -179.4(2) . .
C02W O11 C01W C01X -4.6(4) . .
C02W O11 C01W C01M 175.0(2) . .
O007 C01M C01W O11 3.7(3) . .
C01N C01M C01W O11 -175.6(2) . .
O007 C01M C01W C01X -176.7(2) . .
C01N C01M C01W C01X 4.0(4) . .
O11 C01W C01X C01B 177.3(2) . .
C01M C01W C01X C01B -2.3(4) . .
C00Q C01B C01X C01W -0.8(3) . .
C01U C01B C01X C01W -178.3(2) . .
C011 O003 C01Y C026 -178.6(2) . .
C02B O004 C01Z C029 -176.25(19) . .
C014 N00P C020 N00N 3.4(4) . .
C014 N00P C020 C01G -172.8(2) . .
C010 N00N C020 N00P -172.2(2) . .
Y001 N00N C020 N00P 30.5(3) . .
C010 N00N C020 C01G 4.4(2) . .
Y001 N00N C020 C01G -152.87(14) . .
C00V C01G C020 N00P 174.0(2) . .
C01O C01G C020 N00P -5.7(4) . .
C00V C01G C020 N00N -2.8(2) . .
C01O C01G C020 N00N 177.5(2) . .
C00Z O8 C023 C028 175.7(2) . .
O12 C01P C024 C01C -179.5(2) . .
C00T C01P C024 C01C 0.6(3) . .
C01D C01C C024 C01P -0.1(3) . .
C014 C01C C024 C01P 178.6(2) . .
C01J O005 C025 C031 -168.8(2) . .
O003 C01Y C026 C02Y 175.9(2) . .
C02Z O10 C027 C01O -0.6(4) . .
C02Z O10 C027 C01S 179.9(2) . .
C01G C01O C027 O10 -178.8(2) . .
C01G C01O C027 C01S 0.6(4) . .
O006 C01S C027 O10 -0.6(3) . .
C01V C01S C027 O10 179.3(2) . .
O006 C01S C027 C01O 179.9(2) . .
C01V C01S C027 C01O -0.2(4) . .
O8 C023 C028 C022 174.4(2) . .
C02M C022 C028 C023 -170.2(2) . .
O004 C01Z C029 C02K -176.2(2) . .
C013 O9 C02A C02C -163.5(2) . .
C01Z O004 C02B C01I -0.8(3) . .
C01Z O004 C02B C01J -178.9(2) . .
C00Y C01I C02B O004 -178.4(2) . .
C00Y C01I C02B C01J -0.5(3) . .
O005 C01J C02B O004 1.8(3) . .
C00X C01J C02B O004 -179.1(2) . .
O005 C01J C02B C01I -176.3(2) . .
C00X C01J C02B C01I 2.8(3) . .
O9 C02A C02C C02N 61.8(3) . .
C01P O12 C02E C02G 173.6(2) . .
C017 O002 C02F C02I 163.7(2) . .
O12 C02E C02G C02X -167.5(2) . .
C00T O13 C02H C02Q 177.2(2) . .
O002 C02F C02I C02P 65.7(3) . .
C01M O007 C02J C02L -173.8(2) . .
C01Z C029 C02K C035 81.6(3) . .
O007 C02J C02L C02R -178.4(2) . .
C02A C02C C02N C02D 63.7(3) . .
C01S O006 C02O C02V -174.3(2) . .
C02F C02I C02P C02U 175.2(2) . .
O13 C02H C02Q C02T -60.4(3) . .
C02J C02L C02R C036 -179.6(3) . .
C02H C02Q C02T C030 -57.5(3) . .
O006 C02O C02V C039 -175.0(3) . .
C01W O11 C02W C03B -169.2(3) . .
C02E C02G C02X C032 177.0(3) . .
C01Y C026 C02Y C034 178.5(3) . .
C027 O10 C02Z C02S 178.2(2) . .
C033 C02S C02Z O10 177.5(3) . .
O005 C025 C031 C037 59.8(3) . .
C02Z C02S C033 C038 177.4(3) . .
C025 C031 C037 C03D 62.4(4) . .
C02O C02V C039 C03C -177.5(3) . .
O11 C02W C03B C40 39.7(17) . .
O11 C02W C03B C03E 73.4(5) . .
C40 C03B C03E C41 -50.7(11) . .
C02W C03B C03E C41 -177.6(5) . .
C02W C03B C40 C03G -172.2(10) . .
C03E C03B C40 C03G 120(2) . .
