#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/28/4122809.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_4122809
loop_
_publ_author_name
'D'Alessio, Daniel'
'Sobolev, Alexandre N.'
'Skelton, Brian W.'
'Fuller, Rebecca O.'
'Woodward, Robert C.'
'Lengkeek, Nigel A.'
'Fraser, Benjamin H.'
'Massi, Massimiliano'
'Ogden, Mark I.'
_publ_section_title
;
 Lanthanoid "bottlebrush" clusters: remarkably elongated
 metal-oxo core structures with controllable lengths.
;
_journal_issue                   43
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15122
_journal_page_last               15125
_journal_paper_doi               10.1021/ja506677h
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety
;
C588 H799 Dy19 N96 O116, 12(C4 H8 O2), 12(C2 H6 O), 10.5(H2 O)
;
_chemical_formula_sum            'C660 H988 Dy19 N96 O162.5'
_chemical_formula_weight         15954.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            12
_cell_length_a                   45.6636(6)
_cell_length_b                   45.6636(6)
_cell_length_c                   151.631(3)
_cell_measurement_reflns_used    26328
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.0360
_cell_measurement_theta_min      2.9683
_cell_volume                     273816(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0302802
_diffrn_orient_matrix_UB_12      -0.0048226
_diffrn_orient_matrix_UB_13      -0.0021640
_diffrn_orient_matrix_UB_21      -0.0220716
_diffrn_orient_matrix_UB_22      -0.0282455
_diffrn_orient_matrix_UB_23      -0.0065747
_diffrn_orient_matrix_UB_31      0.0106450
_diffrn_orient_matrix_UB_32      0.0264156
_diffrn_orient_matrix_UB_33      -0.0074316
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1134
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       151
_diffrn_reflns_limit_l_min       -133
_diffrn_reflns_number            429015
_diffrn_reflns_theta_full        50.43
_diffrn_reflns_theta_max         50.43
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    8.687
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             98088
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         2.415
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2515
_refine_ls_number_reflns         31871
_refine_ls_number_restraints     980
_refine_ls_restrained_S_all      1.275
_refine_ls_R_factor_all          0.1449
_refine_ls_R_factor_gt           0.1043
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1500P)²+500.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2847
_refine_ls_wR_factor_ref         0.3124
_reflns_number_gt                20284
_reflns_number_total             31871
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja506677h_si_003.cif
_cod_data_source_block           modd391
_cod_depositor_comments
'Adding full bibliography for 4122807--4122810.cif.'
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'C660 H988 Dy19 N96 O162.50'
_cod_database_code               4122809
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
Dy1 Dy 0.65496(3) 0.37373(3) 0.283984(8) 0.1327(4) Uani 1 1 d . . .
Dy2 Dy 0.6667 0.3333 0.262478(12) 0.1094(5) Uani 1 3 d S . .
Dy3 Dy 0.64902(2) 0.368651(19) 0.241025(6) 0.0990(3) Uani 1 1 d . . .
Dy4 Dy 0.6667 0.3333 0.219255(10) 0.0894(4) Uani 1 3 d S . .
Dy5 Dy 0.638507(17) 0.359344(17) 0.197874(6) 0.0872(3) Uani 1 1 d . . .
Dy6 Dy 0.6667 0.3333 0.176530(10) 0.0830(4) Uani 1 3 d S . .
Dy7 Dy 0.629084(18) 0.348402(18) 0.154801(6) 0.0902(3) Uani 1 1 d . . .
Dy8 Dy 0.6667 0.3333 0.133456(11) 0.1026(5) Uani 1 3 d S . .
Dy9 Dy 0.62316(3) 0.34003(3) 0.111844(8) 0.1343(4) Uani 1 1 d . . .
O01 O 0.6667 0.3333 0.28994(12) 0.128(6) Uani 1 3 d S . .
H01 H 0.6667 0.3333 0.2955 0.153 Uiso 1 3 calc SR . .
O02 O 0.6937(2) 0.3706(2) 0.27442(7) 0.128(3) Uani 1 1 d . . .
H02 H 0.7086 0.3901 0.2726 0.153 Uiso 1 1 calc R . .
O03 O 0.6932(2) 0.37106(19) 0.25015(6) 0.101(3) Uani 1 1 d . . .
H03 H 0.7068 0.3911 0.2519 0.122 Uiso 1 1 calc R . .
O04 O 0.6908(2) 0.3712(2) 0.23177(6) 0.104(3) Uani 1 1 d . . .
H04 H 0.7041 0.3914 0.2301 0.125 Uiso 1 1 calc R . .
O05 O 0.68583(18) 0.37132(17) 0.20709(5) 0.082(2) Uani 1 1 d . . .
H05 H 0.6958 0.3917 0.2088 0.099 Uiso 1 1 calc R . .
O06 O 0.68420(17) 0.37171(17) 0.18879(5) 0.079(2) Uani 1 1 d . . .
H06 H 0.6939 0.3921 0.1871 0.095 Uiso 1 1 calc R . .
O07 O 0.67871(17) 0.37085(17) 0.16412(5) 0.080(2) Uani 1 1 d . . .
H07 H 0.6846 0.3908 0.1658 0.096 Uiso 1 1 calc R . .
O08 O 0.67657(19) 0.37083(19) 0.14532(6) 0.098(3) Uani 1 1 d . . .
H08 H 0.6821 0.3906 0.1435 0.118 Uiso 1 1 calc R . .
O09 O 0.6730(2) 0.3697(2) 0.12129(6) 0.113(3) Uani 1 1 d . . .
H09 H 0.6758 0.3886 0.1230 0.135 Uiso 1 1 calc R . .
O10 O 0.6667 0.3333 0.10569(8) 0.122(6) Uani 1 3 d S . .
H10 H 0.6667 0.3333 0.1001 0.146 Uiso 1 3 calc SR . .
O11W O 0.6516(4) 0.3786(4) 0.29985(9) 0.190(6) Uani 1 1 d . . .
H11X H 0.6328 0.3700 0.3025 0.228 Uiso 1 1 d . . .
H11Y H 0.6682 0.3864 0.3035 0.228 Uiso 1 1 d . . .
O12W O 0.6498(3) 0.4229(3) 0.28564(8) 0.174(5) Uani 1 1 d . . .
H12X H 0.6449 0.4322 0.2815 0.209 Uiso 1 1 d . . .
H12Y H 0.6521 0.4324 0.2906 0.209 Uiso 1 1 d . . .
O31W O 0.6868(2) 0.4268(2) 0.24004(7) 0.118(3) Uani 1 1 d . . .
H31X H 0.6933 0.4412 0.2442 0.141 Uiso 1 1 d . . .
H31Y H 0.6997 0.4352 0.2356 0.141 Uiso 1 1 d . . .
O32W O 0.5927(2) 0.3559(2) 0.24187(7) 0.116(3) Uani 1 1 d . . .
H32X H 0.5808 0.3616 0.2388 0.139 Uiso 1 1 d . . .
H32Y H 0.5840 0.3491 0.2470 0.139 Uiso 1 1 d . . .
O51W O 0.6637(2) 0.41826(19) 0.19810(6) 0.098(3) Uani 1 1 d . . .
H51X H 0.6650 0.4329 0.2018 0.118 Uiso 1 1 d . . .
H51Y H 0.6727 0.4277 0.1932 0.118 Uiso 1 1 d . . .
O52W O 0.57903(19) 0.33120(19) 0.19784(6) 0.099(3) Uani 1 1 d . . .
H52X H 0.5670 0.3360 0.1945 0.118 Uiso 1 1 d . . .
H52Y H 0.5679 0.3165 0.2017 0.118 Uiso 1 1 d . . .
O71W O 0.6385(2) 0.4037(2) 0.15395(6) 0.107(3) Uani 1 1 d . . .
H71X H 0.6285 0.4118 0.1569 0.128 Uiso 1 1 d . . .
H71Y H 0.6445 0.4133 0.1490 0.128 Uiso 1 1 d . . .
O72W O 0.5711(2) 0.30984(19) 0.15592(6) 0.104(3) Uani 1 1 d . . .
H72X H 0.5562 0.3041 0.1519 0.125 Uiso 1 1 d . . .
H72Y H 0.5642 0.2989 0.1607 0.125 Uiso 1 1 d . . .
O91W O 0.6160(4) 0.3398(4) 0.09631(8) 0.202(6) Uani 1 1 d . . .
H91X H 0.6275 0.3551 0.0926 0.243 Uiso 1 1 d . . .
H91Y H 0.6072 0.3206 0.0938 0.243 Uiso 1 1 d . . .
O92W O 0.5720(3) 0.3415(4) 0.10962(10) 0.194(5) Uani 1 1 d . . .
H92X H 0.5646 0.3486 0.1137 0.233 Uiso 1 1 d . . .
H92Y H 0.5627 0.3403 0.1047 0.233 Uiso 1 1 d . . .
O011 O 0.5994(4) 0.3475(4) 0.28781(10) 0.168(5) Uani 1 1 d . . .
O012 O 0.5857(4) 0.2928(4) 0.28919(11) 0.175(6) Uani 1 1 d . . .
C011 C 0.5792(6) 0.3169(8) 0.29017(18) 0.190(10) Uani 1 1 d . . .
C012 C 0.5462(5) 0.3089(6) 0.29402(17) 0.234(12) Uani 1 1 d . . .
H01A H 0.5305 0.3061 0.2893 0.350 Uiso 1 1 calc R . .
H01B H 0.5493 0.3274 0.2979 0.350 Uiso 1 1 calc R . .
H01C H 0.5371 0.2879 0.2974 0.350 Uiso 1 1 calc R . .
O021 O 0.5832(4) 0.2854(4) 0.10749(12) 0.182(6) Uani 1 1 d . . .
O022 O 0.6052(5) 0.2514(4) 0.10793(11) 0.200(7) Uani 1 1 d . . .
C021 C 0.5826(7) 0.2595(7) 0.10567(15) 0.171(9) Uani 1 1 d . . .
C022 C 0.5481(5) 0.2273(5) 0.10255(14) 0.202(10) Uani 1 1 d . . .
H02A H 0.5307 0.2337 0.1019 0.304 Uiso 1 1 calc R . .
H02B H 0.5408 0.2093 0.1070 0.304 Uiso 1 1 calc R . .
H02C H 0.5516 0.2192 0.0969 0.304 Uiso 1 1 calc R . .
O1A O 0.6439(3) 0.4676(2) 0.25601(7) 0.128(3) Uani 1 1 d . . .
O2A O 0.7130(2) 0.4817(2) 0.25091(8) 0.128(3) Uani 1 1 d . . .
H2A H 0.7175 0.4852 0.2564 0.192 Uiso 1 1 calc R . .
O3A O 0.7285(3) 0.4959(3) 0.26775(8) 0.136(4) Uani 1 1 d . . .
O4A O 0.6599(3) 0.4792(3) 0.27415(8) 0.145(4) Uani 1 1 d . . .
H4A H 0.6550 0.4735 0.2688 0.218 Uiso 1 1 calc R . .
N1A N 0.6303(3) 0.4121(3) 0.26729(11) 0.112(4) Uani 1 1 d . . .
N2A N 0.6419(3) 0.3904(3) 0.26981(10) 0.116(4) Uani 1 1 d . . .
N3A N 0.6485(3) 0.3791(3) 0.26235(11) 0.115(4) Uani 1 1 d . . .
N4A N 0.6426(3) 0.3922(3) 0.25512(9) 0.104(3) Uani 1 1 d U . .
N5A N 0.7843(4) 0.4694(4) 0.26965(11) 0.141(5) Uani 1 1 d . . .
N6A N 0.7930(4) 0.4539(4) 0.26374(12) 0.134(5) Uani 1 1 d . . .
N7A N 0.7677(4) 0.4347(3) 0.25843(10) 0.133(5) Uani 1 1 d . . .
N8A N 0.7399(3) 0.4354(3) 0.26100(11) 0.128(5) Uani 1 1 d . . .
C1A C 0.6120(5) 0.4967(5) 0.26567(15) 0.151(7) Uani 1 1 d D . .
H1AA H 0.5918 0.4988 0.2669 0.181 Uiso 1 1 calc R . .
H1AB H 0.6056 0.4728 0.2666 0.181 Uiso 1 1 calc R . .
C2A C 0.6224(5) 0.5063(5) 0.25616(14) 0.144(6) Uani 1 1 d D . .
C3A C 0.6394(4) 0.4921(4) 0.25129(15) 0.127(6) Uani 1 1 d . . .
C4A C 0.6522(4) 0.5034(4) 0.24355(12) 0.118(5) Uani 1 1 d D . .
C5A C 0.6459(4) 0.5279(4) 0.23935(12) 0.140(6) Uani 1 1 d . . .
H5A H 0.6534 0.5344 0.2335 0.168 Uiso 1 1 calc R . .
C6A C 0.6300(4) 0.5422(4) 0.24331(12) 0.145(7) Uani 1 1 d D A .
C7A C 0.6198(5) 0.5316(4) 0.25200(16) 0.161(8) Uani 1 1 d . . .
H7A H 0.6104 0.5427 0.2553 0.193 Uiso 1 1 calc R . .
C8A C 0.6265(3) 0.5717(3) 0.23954(8) 0.158(7) Uani 1 1 d D . .
C9A C 0.6356(5) 0.5763(5) 0.22987(8) 0.156(6) Uiso 0.67 1 d PD A 1
H9AA H 0.6332 0.5949 0.2275 0.234 Uiso 0.67 1 calc PR A 1
H9AB H 0.6205 0.5554 0.2267 0.234 Uiso 0.67 1 calc PR A 1
H9AC H 0.6591 0.5815 0.2292 0.234 Uiso 0.67 1 calc PR A 1
C10A C 0.5902(3) 0.5636(5) 0.24050(13) 0.156(6) Uiso 0.67 1 d PD A 1
H10A H 0.5878 0.5820 0.2380 0.234 Uiso 0.67 1 calc PR A 1
H10B H 0.5841 0.5609 0.2468 0.234 Uiso 0.67 1 calc PR A 1
H10C H 0.5753 0.5425 0.2374 0.234 Uiso 0.67 1 calc PR A 1
C11A C 0.6494(5) 0.6039(3) 0.24445(11) 0.156(6) Uiso 0.67 1 d PD A 1
H11A H 0.6472 0.6225 0.2419 0.234 Uiso 0.67 1 calc PR A 1
H11B H 0.6729 0.6090 0.2439 0.234 Uiso 0.67 1 calc PR A 1
H11C H 0.6429 0.6011 0.2507 0.234 Uiso 0.67 1 calc PR A 1
C12A C 0.6202(4) 0.4337(4) 0.25359(11) 0.119(5) Uani 1 1 d . . .
H12A H 0.6213 0.4302 0.2472 0.143 Uiso 1 1 calc R . .
H12B H 0.5969 0.4280 0.2551 0.143 Uiso 1 1 calc R . .
C13A C 0.6309(4) 0.4119(4) 0.25891(12) 0.100(5) Uani 1 1 d . . .
C14A C 0.6735(3) 0.4927(3) 0.23821(10) 0.116(5) Uani 1 1 d D . .
H14A H 0.6679 0.4696 0.2399 0.140 Uiso 1 1 calc R . .
H14B H 0.6685 0.4926 0.2319 0.140 Uiso 1 1 calc R . .
C15A C 0.7105(4) 0.5171(4) 0.23988(13) 0.124(5) Uani 1 1 d D . .
C16A C 0.7282(4) 0.5125(4) 0.24644(12) 0.118(5) Uani 1 1 d . . .
C17A C 0.7614(5) 0.5377(5) 0.24826(12) 0.130(5) Uani 1 1 d DU . .
C18A C 0.7766(5) 0.5680(5) 0.24291(15) 0.146(7) Uani 1 1 d . . .
H18A H 0.7993 0.5851 0.2440 0.175 Uiso 1 1 calc R . .
C19A C 0.7598(4) 0.5723(4) 0.23664(13) 0.150(8) Uani 1 1 d D B .
C20A C 0.7262(5) 0.5466(5) 0.23491(11) 0.130(5) Uani 1 1 d U . .
H20A H 0.7141 0.5496 0.2302 0.156 Uiso 1 1 calc R . .
C21A C 0.7750(3) 0.6042(3) 0.23091(11) 0.168(8) Uani 1 1 d D . .
C22A C 0.8122(3) 0.6250(6) 0.23326(18) 0.180(7) Uiso 0.50 1 d PD B 1
H22A H 0.8186 0.6115 0.2370 0.269 Uiso 0.50 1 calc PR B 1
H22B H 0.8163 0.6453 0.2365 0.269 Uiso 0.50 1 calc PR B 1
H22C H 0.8257 0.6317 0.2279 0.269 Uiso 0.50 1 calc PR B 1
C23A C 0.7705(8) 0.5937(6) 0.22138(9) 0.180(7) Uiso 0.50 1 d PD B 1
H23A H 0.7464 0.5788 0.2201 0.269 Uiso 0.50 1 calc PR B 1
H23B H 0.7828 0.5817 0.2202 0.269 Uiso 0.50 1 calc PR B 1
H23C H 0.7794 0.6138 0.2176 0.269 Uiso 0.50 1 calc PR B 1
C24A C 0.7570(7) 0.6233(6) 0.23315(19) 0.180(7) Uiso 0.50 1 d PD B 1
H24A H 0.7337 0.6109 0.2309 0.269 Uiso 0.50 1 calc PR B 1
H24B H 0.7688 0.6458 0.2304 0.269 Uiso 0.50 1 calc PR B 1
H24C H 0.7566 0.6258 0.2396 0.269 Uiso 0.50 1 calc PR B 1
C25A C 0.7803(4) 0.5328(4) 0.25579(12) 0.146(7) Uani 1 1 d D . .
H25A H 0.7717 0.5082 0.2564 0.175 Uiso 1 1 calc R . .
H25B H 0.8045 0.5435 0.2541 0.175 Uiso 1 1 calc R . .
C26A C 0.7781(5) 0.5464(5) 0.26466(12) 0.135(6) Uani 1 1 d D . .
C27A C 0.7521(5) 0.5279(5) 0.27028(15) 0.137(6) Uani 1 1 d . . .
C28A C 0.7475(5) 0.5421(5) 0.27795(14) 0.140(6) Uani 1 1 d D . .
C29A C 0.7728(6) 0.5770(5) 0.27966(15) 0.159(7) Uani 1 1 d . . .
H29A H 0.7710 0.5868 0.2850 0.191 Uiso 1 1 calc R . .
C30A C 0.7992(4) 0.5970(4) 0.27417(12) 0.147(7) Uani 1 1 d D C .
C31A C 0.8030(5) 0.5813(5) 0.26656(15) 0.160(7) Uani 1 1 d . . .
H31A H 0.8216 0.5935 0.2627 0.191 Uiso 1 1 calc R . .
C32A C 0.8260(4) 0.6329(4) 0.27686(9) 0.198(9) Uani 1 1 d D . .
C33A C 0.8084(6) 0.6527(5) 0.27890(16) 0.174(6) Uiso 0.67 1 d PD C 1
H33A H 0.8252 0.6757 0.2807 0.262 Uiso 0.67 1 calc PR C 1
H33B H 0.7922 0.6416 0.2837 0.262 Uiso 0.67 1 calc PR C 1
H33C H 0.7964 0.6535 0.2736 0.262 Uiso 0.67 1 calc PR C 1
C34A C 0.8436(5) 0.6302(6) 0.28504(12) 0.174(6) Uiso 0.67 1 d PD C 1
H34A H 0.8608 0.6529 0.2869 0.262 Uiso 0.67 1 calc PR C 1
H34B H 0.8544 0.6168 0.2837 0.262 Uiso 0.67 1 calc PR C 1
H34C H 0.8270 0.6192 0.2898 0.262 Uiso 0.67 1 calc PR C 1
C35A C 0.8507(5) 0.6489(5) 0.26938(14) 0.174(6) Uiso 0.67 1 d PD C 1
H35A H 0.8681 0.6718 0.2711 0.262 Uiso 0.67 1 calc PR C 1
H35B H 0.8387 0.6500 0.2641 0.262 Uiso 0.67 1 calc PR C 1
H35C H 0.8613 0.6354 0.2681 0.262 Uiso 0.67 1 calc PR C 1
C36A C 0.7291(4) 0.4693(5) 0.27258(14) 0.159(7) Uani 1 1 d . . .
H36A H 0.7057 0.4503 0.2733 0.191 Uiso 1 1 calc R . .
H36B H 0.7387 0.4776 0.2785 0.191 Uiso 1 1 calc R . .
C37A C 0.7500(5) 0.4572(5) 0.26784(14) 0.135(6) Uani 1 1 d . . .
C38A C 0.7163(5) 0.5250(5) 0.28373(11) 0.160(7) Uani 1 1 d D . .
H38A H 0.7071 0.5003 0.2836 0.192 Uiso 1 1 calc R . .
H38B H 0.7227 0.5326 0.2899 0.192 Uiso 1 1 calc R . .
C39A C 0.6891(5) 0.5326(5) 0.28086(13) 0.147(7) Uani 1 1 d D . .
C40A C 0.6635(6) 0.5121(6) 0.27558(14) 0.150(7) Uani 1 1 d U . .
C41A C 0.6399(5) 0.5188(5) 0.27200(14) 0.150(7) Uani 1 1 d D . .
C42A C 0.6467(6) 0.5527(5) 0.27433(12) 0.148(7) Uani 1 1 d . . .
H42A H 0.6328 0.5603 0.2717 0.177 Uiso 1 1 calc R . .
C43A C 0.6721(4) 0.5747(4) 0.28008(12) 0.153(8) Uani 1 1 d D D .
C44A C 0.6934(5) 0.5640(5) 0.28296(14) 0.164(8) Uani 1 1 d . . .
H44A H 0.7120 0.5787 0.2866 0.196 Uiso 1 1 calc R . .
C45A C 0.6775(3) 0.6098(4) 0.28256(8) 0.170(7) Uani 1 1 d D . .
C46A C 0.6462(5) 0.6114(6) 0.28015(16) 0.158(6) Uiso 0.50 1 d PD D 1
H46A H 0.6495 0.6337 0.2817 0.237 Uiso 0.50 1 calc PR D 1
H46B H 0.6267 0.5938 0.2834 0.237 Uiso 0.50 1 calc PR D 1
H46C H 0.6421 0.6076 0.2738 0.237 Uiso 0.50 1 calc PR D 1
C47A C 0.6836(6) 0.6150(5) 0.29238(9) 0.158(6) Uiso 0.50 1 d PD D 1
H47A H 0.6882 0.6377 0.2940 0.237 Uiso 0.50 1 calc PR D 1
H47B H 0.7030 0.6125 0.2940 0.237 Uiso 0.50 1 calc PR D 1
H47C H 0.6635 0.5981 0.2956 0.237 Uiso 0.50 1 calc PR D 1
C48A C 0.7077(5) 0.6366(4) 0.27759(15) 0.158(6) Uiso 0.50 1 d PD D 1
H48A H 0.7120 0.6591 0.2794 0.237 Uiso 0.50 1 calc PR D 1
H48B H 0.7031 0.6337 0.2712 0.237 Uiso 0.50 1 calc PR D 1
H48C H 0.7276 0.6345 0.2789 0.237 Uiso 0.50 1 calc PR D 1
C49A C 0.6523(7) 0.5893(7) 0.23233(17) 0.156(6) Uiso 0.33 1 d PD A 2
H49A H 0.6498 0.6077 0.2299 0.234 Uiso 0.33 1 calc PR A 2
H49B H 0.6488 0.5730 0.2277 0.234 Uiso 0.33 1 calc PR A 2
H49C H 0.6751 0.5984 0.2348 0.234 Uiso 0.33 1 calc PR A 2
C50A C 0.5915(4) 0.5589(6) 0.2359(2) 0.156(6) Uiso 0.33 1 d PD A 2
H50A H 0.5898 0.5778 0.2334 0.234 Uiso 0.33 1 calc PR A 2
H50B H 0.5749 0.5483 0.2406 0.234 Uiso 0.33 1 calc PR A 2
H50C H 0.5870 0.5422 0.2313 0.234 Uiso 0.33 1 calc PR A 2
C51A C 0.6331(9) 0.5970(6) 0.24682(13) 0.156(6) Uiso 0.33 1 d PD A 2
H51A H 0.6311 0.6159 0.2444 0.234 Uiso 0.33 1 calc PR A 2
H51B H 0.6559 0.6055 0.2492 0.234 Uiso 0.33 1 calc PR A 2
H51C H 0.6164 0.5860 0.2515 0.234 Uiso 0.33 1 calc PR A 2
C52A C 0.7461(5) 0.6061(7) 0.2266(2) 0.180(7) Uiso 0.50 1 d PD B 2
H52A H 0.7265 0.5833 0.2261 0.269 Uiso 0.50 1 calc PR B 2
H52B H 0.7530 0.6164 0.2208 0.269 Uiso 0.50 1 calc PR B 2
H52C H 0.7400 0.6200 0.2303 0.269 Uiso 0.50 1 calc PR B 2
C53A C 0.7954(7) 0.6344(4) 0.23674(14) 0.180(7) Uiso 0.50 1 d PD B 2
H53A H 0.7810 0.6434 0.2388 0.269 Uiso 0.50 1 calc PR B 2
H53B H 0.8145 0.6519 0.2334 0.269 Uiso 0.50 1 calc PR B 2
H53C H 0.8038 0.6277 0.2418 0.269 Uiso 0.50 1 calc PR B 2
C54A C 0.7969(7) 0.6010(7) 0.22396(15) 0.180(7) Uiso 0.50 1 d PD B 2
H54A H 0.7825 0.5852 0.2194 0.269 Uiso 0.50 1 calc PR B 2
H54B H 0.8107 0.5924 0.2267 0.269 Uiso 0.50 1 calc PR B 2
H54C H 0.8118 0.6231 0.2213 0.269 Uiso 0.50 1 calc PR B 2
C55A C 0.8140(8) 0.6427(7) 0.28502(19) 0.174(6) Uiso 0.33 1 d PD C 2
H55A H 0.8311 0.6656 0.2868 0.262 Uiso 0.33 1 calc PR C 2
H55B H 0.8105 0.6267 0.2898 0.262 Uiso 0.33 1 calc PR C 2
H55C H 0.7927 0.6421 0.2837 0.262 Uiso 0.33 1 calc PR C 2
C56A C 0.8589(5) 0.6335(7) 0.2786(3) 0.174(6) Uiso 0.33 1 d PD C 2
H56A H 0.8762 0.6563 0.2804 0.262 Uiso 0.33 1 calc PR C 2
H56B H 0.8661 0.6272 0.2732 0.262 Uiso 0.33 1 calc PR C 2
H56C H 0.8556 0.6174 0.2833 0.262 Uiso 0.33 1 calc PR C 2
C57A C 0.8301(10) 0.6563(5) 0.26929(17) 0.174(6) Uiso 0.33 1 d PD C 2
H57A H 0.8473 0.6795 0.2708 0.262 Uiso 0.33 1 calc PR C 2
H57B H 0.8085 0.6553 0.2682 0.262 Uiso 0.33 1 calc PR C 2
H57C H 0.8372 0.6492 0.2640 0.262 Uiso 0.33 1 calc PR C 2
C58A C 0.6605(6) 0.6203(5) 0.27571(13) 0.158(6) Uiso 0.50 1 d PD D 2
H58A H 0.6644 0.6429 0.2771 0.237 Uiso 0.50 1 calc PR D 2
H58B H 0.6361 0.6042 0.2757 0.237 Uiso 0.50 1 calc PR D 2
H58C H 0.6699 0.6206 0.2699 0.237 Uiso 0.50 1 calc PR D 2
C59A C 0.6623(6) 0.6077(5) 0.29154(10) 0.158(6) Uiso 0.50 1 d PD D 2
H59A H 0.6668 0.6302 0.2933 0.237 Uiso 0.50 1 calc PR D 2
H59B H 0.6726 0.5994 0.2958 0.237 Uiso 0.50 1 calc PR D 2
H59C H 0.6379 0.5921 0.2913 0.237 Uiso 0.50 1 calc PR D 2
C60A C 0.7150(4) 0.6350(4) 0.28274(17) 0.158(6) Uiso 0.50 1 d PD D 2
H60A H 0.7186 0.6573 0.2845 0.237 Uiso 0.50 1 calc PR D 2
H60B H 0.7246 0.6365 0.2769 0.237 Uiso 0.50 1 calc PR D 2
H60C H 0.7261 0.6276 0.2870 0.237 Uiso 0.50 1 calc PR D 2
O1B O 0.5612(2) 0.3978(2) 0.21643(7) 0.111(3) Uani 1 1 d . . .
O2B O 0.5480(2) 0.3693(2) 0.23310(7) 0.109(3) Uani 1 1 d . . .
H2B H 0.5515 0.3786 0.2281 0.163 Uiso 1 1 calc R . .
O3B O 0.4918(2) 0.3037(2) 0.22761(6) 0.111(3) Uani 1 1 d U . .
O4B O 0.5014(2) 0.3344(3) 0.21125(8) 0.155(4) Uani 1 1 d U . .
H4B H 0.4991 0.3252 0.2163 0.233 Uiso 1 1 calc R . .
N1B N 0.6171(3) 0.3990(3) 0.22419(11) 0.110(4) Uani 1 1 d . . .
N2B N 0.6350(2) 0.3834(3) 0.22649(9) 0.088(3) Uani 1 1 d . . .
N3B N 0.6381(3) 0.3702(3) 0.21905(10) 0.089(3) Uani 1 1 d . . .
N4B N 0.6235(3) 0.3759(2) 0.21238(8) 0.087(3) Uani 1 1 d . . .
N5B N 0.5195(3) 0.2811(3) 0.21494(10) 0.105(4) Uani 1 1 d . . .
N6B N 0.5481(3) 0.2840(3) 0.21075(11) 0.124(4) Uani 1 1 d . . .
N7B N 0.5658(3) 0.2809(3) 0.21701(12) 0.119(4) Uani 1 1 d . . .
N8B N 0.5510(3) 0.2767(3) 0.22522(11) 0.116(4) Uani 1 1 d . . .
C1B C 0.5152(3) 0.3918(3) 0.20218(9) 0.107(4) Uani 1 1 d DU . .
H1BA H 0.5157 0.4020 0.1964 0.128 Uiso 1 1 calc R . .
H1BB H 0.5300 0.3817 0.2018 0.128 Uiso 1 1 calc R . .
C2B C 0.5291(3) 0.4193(3) 0.20915(9) 0.096(4) Uani 1 1 d D . .
C3B C 0.5489(3) 0.4213(4) 0.21604(10) 0.093(4) Uani 1 1 d . . .
C4B C 0.5584(3) 0.4441(4) 0.22300(10) 0.099(4) Uani 1 1 d DU . .
C5B C 0.5468(4) 0.4674(4) 0.22265(11) 0.112(5) Uani 1 1 d U . .
H5B H 0.5531 0.4838 0.2272 0.135 Uiso 1 1 calc R . .
C6B C 0.5259(3) 0.4667(3) 0.21559(9) 0.107(4) Uani 1 1 d D . .
C7B C 0.5164(3) 0.4424(3) 0.20917(11) 0.108(5) Uani 1 1 d . . .
H7B H 0.5013 0.4409 0.2047 0.130 Uiso 1 1 calc R . .
C8B C 0.5140(2) 0.4930(3) 0.21567(7) 0.124(6) Uani 1 1 d D . .
C9B C 0.5100(4) 0.5012(4) 0.22508(8) 0.195(10) Uani 1 1 d D . .
H9BA H 0.5027 0.5180 0.2251 0.293 Uiso 1 1 calc R . .
H9BB H 0.5316 0.5102 0.2282 0.293 Uiso 1 1 calc R . .
H9BC H 0.4929 0.4806 0.2281 0.293 Uiso 1 1 calc R . .
C10B C 0.5402(4) 0.5247(3) 0.21102(11) 0.190(9) Uani 1 1 d D . .
H10D H 0.5329 0.5415 0.2110 0.286 Uiso 1 1 calc R . .
H10E H 0.5428 0.5192 0.2049 0.286 Uiso 1 1 calc R . .
H10F H 0.5619 0.5339 0.2141 0.286 Uiso 1 1 calc R . .
C11B C 0.4806(3) 0.4787(4) 0.21089(10) 0.181(8) Uani 1 1 d D . .
H11D H 0.4732 0.4955 0.2108 0.272 Uiso 1 1 calc R . .
H11E H 0.4637 0.4582 0.2139 0.272 Uiso 1 1 calc R . .
H11F H 0.4833 0.4731 0.2048 0.272 Uiso 1 1 calc R . .
C12B C 0.5907(4) 0.4064(4) 0.21118(11) 0.124(5) Uani 1 1 d . . .
H12C H 0.6046 0.4313 0.2105 0.149 Uiso 1 1 calc R . .
H12D H 0.5839 0.3962 0.2052 0.149 Uiso 1 1 calc R . .
C13B C 0.6107(3) 0.3931(3) 0.21579(11) 0.090(4) Uani 1 1 d . . .
C14B C 0.5772(4) 0.4430(3) 0.23106(10) 0.113(5) Uani 1 1 d D . .
H14C H 0.5915 0.4332 0.2295 0.136 Uiso 1 1 calc R . .
H14D H 0.5921 0.4663 0.2333 0.136 Uiso 1 1 calc R . .
C15B C 0.5522(3) 0.4219(4) 0.23810(10) 0.107(4) Uani 1 1 d D . .
C16B C 0.5386(4) 0.3863(4) 0.23900(11) 0.109(4) Uani 1 1 d . . .
C17B C 0.5137(4) 0.3675(3) 0.24512(12) 0.119(5) Uani 1 1 d D . .
C18B C 0.5036(4) 0.3848(4) 0.25069(11) 0.123(5) Uani 1 1 d . . .
H18B H 0.4862 0.3718 0.2548 0.148 Uiso 1 1 calc R . .
C19B C 0.5173(4) 0.4198(4) 0.25074(11) 0.147(7) Uani 1 1 d D E .
C20B C 0.5408(4) 0.4369(4) 0.24423(12) 0.129(6) Uani 1 1 d . . .
H20B H 0.5499 0.4607 0.2439 0.155 Uiso 1 1 calc R . .
C21B C 0.5030(3) 0.4358(3) 0.25710(9) 0.162(8) Uani 1 1 d D . .
C22B C 0.5230(7) 0.4739(3) 0.25626(18) 0.175(6) Uiso 0.50 1 d PD E 1
H22D H 0.5133 0.4840 0.2602 0.262 Uiso 0.50 1 calc PR E 1
H22E H 0.5221 0.4803 0.2501 0.262 Uiso 0.50 1 calc PR E 1
H22F H 0.5466 0.4821 0.2579 0.262 Uiso 0.50 1 calc PR E 1
C23B C 0.4665(4) 0.4237(7) 0.25481(18) 0.175(6) Uiso 0.50 1 d PD E 1
H23D H 0.4575 0.4341 0.2588 0.262 Uiso 0.50 1 calc PR E 1
H23E H 0.4533 0.3990 0.2554 0.262 Uiso 0.50 1 calc PR E 1
H23F H 0.4650 0.4300 0.2487 0.262 Uiso 0.50 1 calc PR E 1
C24B C 0.5051(8) 0.4261(8) 0.26648(8) 0.175(6) Uiso 0.50 1 d PD E 1
H24D H 0.4955 0.4360 0.2704 0.262 Uiso 0.50 1 calc PR E 1
H24E H 0.5289 0.4346 0.2680 0.262 Uiso 0.50 1 calc PR E 1
H24F H 0.4924 0.4014 0.2671 0.262 Uiso 0.50 1 calc PR E 1
C25B C 0.4983(4) 0.3294(3) 0.24573(11) 0.131(6) Uani 1 1 d D . .
H25C H 0.5143 0.3227 0.2434 0.157 Uiso 1 1 calc R . .
H25D H 0.4934 0.3221 0.2520 0.157 Uiso 1 1 calc R . .
C26B C 0.4659(4) 0.3126(4) 0.24042(12) 0.121(5) Uani 1 1 d DU . .
C27B C 0.4632(4) 0.3009(4) 0.23217(13) 0.110(5) Uani 1 1 d . . .
C28B C 0.4346(4) 0.2877(3) 0.22694(10) 0.114(5) Uani 1 1 d D . .
C29B C 0.4053(4) 0.2841(4) 0.23125(13) 0.134(6) Uani 1 1 d . . .
H29B H 0.3849 0.2745 0.2280 0.160 Uiso 1 1 calc R . .
C30B C 0.4043(4) 0.2931(4) 0.23949(13) 0.152(8) Uani 1 1 d D F .
C31B C 0.4360(5) 0.3082(5) 0.24435(13) 0.152(7) Uani 1 1 d . . .
H31B H 0.4365 0.3153 0.2503 0.183 Uiso 1 1 calc R . .
C32B C 0.3721(3) 0.2869(3) 0.24445(9) 0.172(8) Uani 1 1 d D . .
C33B C 0.3417(4) 0.2668(6) 0.23862(13) 0.162(6) Uiso 0.50 1 d PD F 1
H33D H 0.3212 0.2625 0.2418 0.243 Uiso 0.50 1 calc PR F 1
H33E H 0.3402 0.2452 0.2371 0.243 Uiso 0.50 1 calc PR F 1
H33F H 0.3441 0.2796 0.2332 0.243 Uiso 0.50 1 calc PR F 1
C34B C 0.3690(6) 0.2679(6) 0.25288(12) 0.162(6) Uiso 0.50 1 d PD F 1
H34D H 0.3485 0.2637 0.2560 0.243 Uiso 0.50 1 calc PR F 1
H34E H 0.3889 0.2814 0.2566 0.243 Uiso 0.50 1 calc PR F 1
H34F H 0.3676 0.2463 0.2515 0.243 Uiso 0.50 1 calc PR F 1
C35B C 0.3756(6) 0.3209(4) 0.24659(16) 0.162(6) Uiso 0.50 1 d PD F 1
H35D H 0.3555 0.3175 0.2498 0.243 Uiso 0.50 1 calc PR F 1
H35E H 0.3780 0.3333 0.2411 0.243 Uiso 0.50 1 calc PR F 1
H35F H 0.3957 0.3340 0.2503 0.243 Uiso 0.50 1 calc PR F 1
C36B C 0.4966(4) 0.2749(4) 0.22991(10) 0.115(5) Uani 1 1 d U . .
H36C H 0.5054 0.2771 0.2360 0.138 Uiso 1 1 calc R . .
H36D H 0.4752 0.2531 0.2293 0.138 Uiso 1 1 calc R . .
C37B C 0.5214(4) 0.2777(3) 0.22340(12) 0.101(5) Uani 1 1 d . . .
C38B C 0.4344(4) 0.2816(3) 0.21719(10) 0.114(5) Uani 1 1 d DU . .
H38C H 0.4123 0.2619 0.2156 0.137 Uiso 1 1 calc R . .
H38D H 0.4521 0.2757 0.2159 0.137 Uiso 1 1 calc R . .
C39B C 0.4405(3) 0.3115(3) 0.21147(10) 0.113(5) Uani 1 1 d D . .
C40B C 0.4728(4) 0.3364(4) 0.20930(11) 0.118(5) Uani 1 1 d . . .
C41B C 0.4794(3) 0.3642(3) 0.20414(11) 0.109(5) Uani 1 1 d D . .
C42B C 0.4502(4) 0.3666(4) 0.20184(10) 0.116(5) Uani 1 1 d U . .
H42B H 0.4533 0.3858 0.1986 0.139 Uiso 1 1 calc R . .
C43B C 0.4186(3) 0.3427(3) 0.20403(10) 0.122(5) Uani 1 1 d D . .
C44B C 0.4151(4) 0.3165(4) 0.20887(11) 0.115(5) Uani 1 1 d . . .
H44B H 0.3928 0.3001 0.2106 0.138 Uiso 1 1 calc R . .
C45B C 0.3894(3) 0.3470(3) 0.20058(8) 0.169(8) Uani 1 1 d D . .
C46B C 0.3563(2) 0.3208(4) 0.20458(11) 0.195(9) Uani 1 1 d D . .
H46D H 0.3380 0.3243 0.2025 0.293 Uiso 1 1 calc R . .
H46E H 0.3577 0.3228 0.2110 0.293 Uiso 1 1 calc R . .
H46F H 0.3516 0.2981 0.2029 0.293 Uiso 1 1 calc R . .
C47B C 0.3952(4) 0.3817(3) 0.20293(11) 0.174(7) Uani 1 1 d DU . .
H47D H 0.3761 0.3839 0.2008 0.260 Uiso 1 1 calc R . .
H47E H 0.4161 0.3990 0.2002 0.260 Uiso 1 1 calc R . .
H47F H 0.3970 0.3845 0.2093 0.260 Uiso 1 1 calc R . .
C48B C 0.3866(4) 0.3432(4) 0.19068(8) 0.202(10) Uani 1 1 d D . .
H48D H 0.3680 0.3463 0.1886 0.303 Uiso 1 1 calc R . .
H48E H 0.3822 0.3206 0.1890 0.303 Uiso 1 1 calc R . .
H48F H 0.4079 0.3603 0.1880 0.303 Uiso 1 1 calc R . .
C52B C 0.5152(8) 0.4720(4) 0.25443(18) 0.175(6) Uiso 0.50 1 d PD E 2
H52D H 0.5053 0.4818 0.2584 0.262 Uiso 0.50 1 calc PR E 2
H52E H 0.5082 0.4725 0.2483 0.262 Uiso 0.50 1 calc PR E 2
H52F H 0.5399 0.4851 0.2548 0.262 Uiso 0.50 1 calc PR E 2
C53B C 0.4649(3) 0.4162(7) 0.25688(18) 0.175(6) Uiso 0.50 1 d PD E 2
H53D H 0.4560 0.4269 0.2609 0.262 Uiso 0.50 1 calc PR E 2
H53E H 0.4568 0.3929 0.2588 0.262 Uiso 0.50 1 calc PR E 2
H53F H 0.4570 0.4161 0.2509 0.262 Uiso 0.50 1 calc PR E 2
C54B C 0.5149(8) 0.4354(8) 0.26638(8) 0.175(6) Uiso 0.50 1 d PD E 2
H54D H 0.5056 0.4454 0.2704 0.262 Uiso 0.50 1 calc PR E 2
H54E H 0.5396 0.4485 0.2666 0.262 Uiso 0.50 1 calc PR E 2
H54F H 0.5072 0.4120 0.2682 0.262 Uiso 0.50 1 calc PR E 2
C55B C 0.3480(5) 0.2885(7) 0.23790(12) 0.162(6) Uiso 0.50 1 d PD F 2
H55D H 0.3272 0.2840 0.2409 0.243 Uiso 0.50 1 calc PR F 2
H55E H 0.3425 0.2715 0.2333 0.243 Uiso 0.50 1 calc PR F 2
H55F H 0.3586 0.3110 0.2352 0.243 Uiso 0.50 1 calc PR F 2
C56B C 0.3560(5) 0.2520(4) 0.24857(16) 0.162(6) Uiso 0.50 1 d PD F 2
H56D H 0.3355 0.2475 0.2518 0.243 Uiso 0.50 1 calc PR F 2
H56E H 0.3720 0.2509 0.2527 0.243 Uiso 0.50 1 calc PR F 2
H56F H 0.3501 0.2350 0.2439 0.243 Uiso 0.50 1 calc PR F 2
C57B C 0.3817(6) 0.3135(5) 0.25147(13) 0.162(6) Uiso 0.50 1 d PD F 2
H57D H 0.3614 0.3095 0.2547 0.243 Uiso 0.50 1 calc PR F 2
H57E H 0.3922 0.3359 0.2487 0.243 Uiso 0.50 1 calc PR F 2
H57F H 0.3977 0.3125 0.2556 0.243 Uiso 0.50 1 calc PR F 2
O1C O 0.5905(2) 0.4301(2) 0.17872(6) 0.097(3) Uani 1 1 d U . .
O2C O 0.61768(19) 0.44409(19) 0.16203(6) 0.101(3) Uani 1 1 d . . .
H2C H 0.6084 0.4403 0.1671 0.152 Uiso 1 1 calc R . .
O3C O 0.6818(2) 0.4990(2) 0.16744(6) 0.103(3) Uani 1 1 d U . .
O4C O 0.6542(2) 0.4869(2) 0.18678(8) 0.142(4) Uani 1 1 d U . .
H4C H 0.6645 0.4878 0.1820 0.213 Uiso 0.67 1 calc PR . .
N1C N 0.5969(2) 0.3783(3) 0.17138(10) 0.093(3) Uani 1 1 d . . .
N2C N 0.6130(3) 0.3621(2) 0.16927(9) 0.100(4) Uani 1 1 d . . .
N3C N 0.6276(2) 0.3593(2) 0.17628(9) 0.086(3) Uani 1 1 d . . .
N4C N 0.6207(2) 0.3730(2) 0.18350(8) 0.087(3) Uani 1 1 d . . .
N5C N 0.7049(3) 0.4749(3) 0.18070(10) 0.103(4) Uani 1 1 d . . .
N6C N 0.7078(3) 0.4508(3) 0.18474(9) 0.110(4) Uani 1 1 d . . .
N7C N 0.7166(3) 0.4347(3) 0.17919(11) 0.109(4) Uani 1 1 d . . .
N8C N 0.7192(3) 0.4474(3) 0.17096(10) 0.103(4) Uani 1 1 d . . .
C1C C 0.5924(3) 0.4730(3) 0.19400(10) 0.113(5) Uani 1 1 d D . .
H1CA H 0.6020 0.4579 0.1949 0.135 Uiso 1 1 calc R . .
H1CB H 0.5817 0.4739 0.1996 0.135 Uiso 1 1 calc R . .
C2C C 0.5665(3) 0.4592(3) 0.18670(9) 0.100(4) Uani 1 1 d DU . .
C3C C 0.5649(4) 0.4401(3) 0.17934(11) 0.101(4) Uani 1 1 d U . .
C4C C 0.5430(3) 0.4300(3) 0.17255(10) 0.099(4) Uani 1 1 d D . .
C5C C 0.5190(4) 0.4412(3) 0.17289(10) 0.108(4) Uani 1 1 d U . .
H5C H 0.5024 0.4343 0.1684 0.129 Uiso 1 1 calc R . .
C6C C 0.5187(3) 0.4613(3) 0.17937(9) 0.102(4) Uani 1 1 d D . .
C7C C 0.5412(4) 0.4692(4) 0.18637(11) 0.116(5) Uani 1 1 d U . .
H7C H 0.5397 0.4818 0.1912 0.139 Uiso 1 1 calc R . .
C8C C 0.4922(3) 0.4726(2) 0.17941(7) 0.145(7) Uani 1 1 d D . .
C9C C 0.4823(4) 0.4757(4) 0.17012(8) 0.186(9) Uani 1 1 d D . .
H9CA H 0.4658 0.4835 0.1703 0.280 Uiso 1 1 calc R . .
H9CB H 0.4723 0.4537 0.1672 0.280 Uiso 1 1 calc R . .
H9CC H 0.5024 0.4921 0.1669 0.280 Uiso 1 1 calc R . .
C10C C 0.4609(3) 0.4471(3) 0.18429(10) 0.166(7) Uani 1 1 d DU . .
H10G H 0.4442 0.4546 0.1843 0.249 Uiso 1 1 calc R . .
H10H H 0.4668 0.4451 0.1904 0.249 Uiso 1 1 calc R . .
H10I H 0.4513 0.4251 0.1814 0.249 Uiso 1 1 calc R . .
C11C C 0.5058(4) 0.5065(3) 0.18390(10) 0.164(7) Uani 1 1 d D . .
H11G H 0.4886 0.5134 0.1837 0.247 Uiso 1 1 calc R . .
H11H H 0.5262 0.5234 0.1808 0.247 Uiso 1 1 calc R . .
H11I H 0.5112 0.5047 0.1901 0.247 Uiso 1 1 calc R . .
C12C C 0.5892(4) 0.4061(4) 0.18481(9) 0.108(4) Uani 1 1 d . . .
H12E H 0.5658 0.3915 0.1870 0.129 Uiso 1 1 calc R . .
H12F H 0.6041 0.4175 0.1899 0.129 Uiso 1 1 calc R . .
C13C C 0.6014(3) 0.3851(3) 0.17969(12) 0.087(4) Uani 1 1 d . . .
C14C C 0.5446(3) 0.4126(3) 0.16416(8) 0.107(4) Uani 1 1 d DU . .
H14E H 0.5558 0.3992 0.1654 0.128 Uiso 1 1 calc R . .
H14F H 0.5213 0.3968 0.1621 0.128 Uiso 1 1 calc R . .
C15C C 0.5639(3) 0.4381(3) 0.15699(9) 0.104(4) Uani 1 1 d D . .
C16C C 0.6000(3) 0.4536(3) 0.15606(10) 0.098(4) Uani 1 1 d . . .
C17C C 0.6171(3) 0.4781(3) 0.15053(10) 0.100(4) Uani 1 1 d D . .
C18C C 0.5996(4) 0.4874(4) 0.14463(11) 0.127(5) Uani 1 1 d U . .
H18C H 0.6120 0.5041 0.1403 0.153 Uiso 1 1 calc R . .
C19C C 0.5636(3) 0.4725(3) 0.14493(10) 0.123(5) Uani 1 1 d D G .
C20C C 0.5473(4) 0.4478(4) 0.15118(11) 0.116(5) Uani 1 1 d . . .
H20C H 0.5233 0.4368 0.1515 0.139 Uiso 1 1 calc R . .
C21C C 0.5462(3) 0.4842(3) 0.13831(8) 0.143(6) Uani 1 1 d DU . .
C22C C 0.5086(3) 0.4657(5) 0.14004(13) 0.165(5) Uiso 0.80 1 d PD G 1
H22G H 0.4975 0.4737 0.1359 0.248 Uiso 0.80 1 calc PR G 1
H22H H 0.5044 0.4700 0.1461 0.248 Uiso 0.80 1 calc PR G 1
H22I H 0.4995 0.4414 0.1392 0.248 Uiso 0.80 1 calc PR G 1
C23C C 0.5608(5) 0.5219(3) 0.13922(13) 0.165(5) Uiso 0.80 1 d PD G 1
H23G H 0.5493 0.5295 0.1351 0.248 Uiso 0.80 1 calc PR G 1
H23H H 0.5850 0.5335 0.1379 0.248 Uiso 0.80 1 calc PR G 1
H23I H 0.5576 0.5272 0.1453 0.248 Uiso 0.80 1 calc PR G 1
C24C C 0.5527(5) 0.4760(5) 0.12910(7) 0.165(5) Uiso 0.80 1 d PD G 1
H24G H 0.5419 0.4835 0.1248 0.248 Uiso 0.80 1 calc PR G 1
H24H H 0.5433 0.4515 0.1286 0.248 Uiso 0.80 1 calc PR G 1
H24I H 0.5771 0.4876 0.1280 0.248 Uiso 0.80 1 calc PR G 1
C25C C 0.6555(3) 0.4959(3) 0.14983(10) 0.115(5) Uani 1 1 d D . .
H25E H 0.6634 0.4804 0.1518 0.138 Uiso 1 1 calc R . .
H25F H 0.6623 0.5016 0.1436 0.138 Uiso 1 1 calc R . .
C26C C 0.6722(3) 0.5279(3) 0.15535(11) 0.106(5) Uani 1 1 d D . .
C27C C 0.6830(3) 0.5276(3) 0.16329(13) 0.100(5) Uani 1 1 d . . .
C28C C 0.6968(3) 0.5561(3) 0.16967(9) 0.099(4) Uani 1 1 d DU . .
C29C C 0.6998(4) 0.5859(4) 0.16583(11) 0.116(5) Uani 1 1 d U . .
H29C H 0.7092 0.6059 0.1693 0.139 Uiso 1 1 calc R . .
C30C C 0.6904(3) 0.5873(3) 0.15777(10) 0.106(4) Uani 1 1 d D H .
C31C C 0.6751(4) 0.5581(4) 0.15210(11) 0.116(5) Uani 1 1 d U . .
H31C H 0.6672 0.5592 0.1464 0.139 Uiso 1 1 calc R . .
C32C C 0.6965(3) 0.6214(3) 0.15378(8) 0.148(6) Uani 1 1 d D . .
C33C C 0.7033(6) 0.6465(4) 0.16109(11) 0.162(6) Uiso 0.67 1 d PD H 1
H33G H 0.7073 0.6679 0.1585 0.242 Uiso 0.67 1 calc PR H 1
H33H H 0.7233 0.6503 0.1644 0.242 Uiso 0.67 1 calc PR H 1
H33I H 0.6837 0.6375 0.1650 0.242 Uiso 0.67 1 calc PR H 1
C34C C 0.7266(4) 0.6354(5) 0.14763(12) 0.162(6) Uiso 0.67 1 d PD H 1
H34G H 0.7305 0.6569 0.1451 0.242 Uiso 0.67 1 calc PR H 1
H34H H 0.7222 0.6193 0.1429 0.242 Uiso 0.67 1 calc PR H 1
H34I H 0.7467 0.6393 0.1509 0.242 Uiso 0.67 1 calc PR H 1
C35C C 0.6656(4) 0.6154(5) 0.14863(13) 0.162(6) Uiso 0.67 1 d PD H 1
H35G H 0.6696 0.6367 0.1461 0.242 Uiso 0.67 1 calc PR H 1
H35H H 0.6460 0.6064 0.1526 0.242 Uiso 0.67 1 calc PR H 1
H35I H 0.6613 0.5991 0.1439 0.242 Uiso 0.67 1 calc PR H 1
C36C C 0.7111(4) 0.4947(4) 0.16545(10) 0.114(5) Uani 1 1 d U . .
H36E H 0.7084 0.4839 0.1596 0.136 Uiso 1 1 calc R . .
H36F H 0.7323 0.5169 0.1654 0.136 Uiso 1 1 calc R . .
C37C C 0.7117(3) 0.4734(3) 0.17239(12) 0.088(4) Uani 1 1 d . . .
C38C C 0.7051(3) 0.5550(3) 0.17913(9) 0.113(5) Uani 1 1 d DU . .
H38E H 0.7246 0.5771 0.1809 0.136 Uiso 1 1 calc R . .
H38F H 0.7112 0.5373 0.1800 0.136 Uiso 1 1 calc R . .
C39C C 0.6746(4) 0.5474(4) 0.18468(10) 0.119(5) Uani 1 1 d DU . .
C40C C 0.6497(4) 0.5145(4) 0.18724(11) 0.127(5) Uani 1 1 d U . .
C41C C 0.6205(3) 0.5083(3) 0.19151(10) 0.106(4) Uani 1 1 d DU . .
C42C C 0.6164(4) 0.5364(4) 0.19354(11) 0.124(5) Uani 1 1 d . . .
H42C H 0.5966 0.5329 0.1965 0.149 Uiso 1 1 calc R . .
C43C C 0.6421(4) 0.5702(3) 0.19118(10) 0.128(6) Uani 1 1 d D I .
C44C C 0.6682(4) 0.5739(4) 0.18709(10) 0.123(5) Uani 1 1 d U . .
H44C H 0.6848 0.5963 0.1855 0.148 Uiso 1 1 calc R . .
C45C C 0.6370(3) 0.5991(3) 0.19443(8) 0.155(7) Uani 1 1 d D . .
C46C C 0.6651(4) 0.6325(3) 0.19115(13) 0.151(5) Uiso 0.67 1 d PD I 1
H46G H 0.6648 0.6328 0.1847 0.227 Uiso 0.67 1 calc PR I 1
H46H H 0.6868 0.6357 0.1932 0.227 Uiso 0.67 1 calc PR I 1
H46I H 0.6619 0.6508 0.1934 0.227 Uiso 0.67 1 calc PR I 1
C47C C 0.6032(4) 0.5933(5) 0.19119(13) 0.151(5) Uiso 0.67 1 d PD I 1
H47G H 0.6028 0.5928 0.1847 0.227 Uiso 0.67 1 calc PR I 1
H47H H 0.5997 0.6117 0.1933 0.227 Uiso 0.67 1 calc PR I 1
H47I H 0.5851 0.5717 0.1935 0.227 Uiso 0.67 1 calc PR I 1
C48C C 0.6369(5) 0.5990(5) 0.20445(8) 0.151(5) Uiso 0.67 1 d PD I 1
H48G H 0.6343 0.6178 0.2066 0.227 Uiso 0.67 1 calc PR I 1
H48H H 0.6583 0.6016 0.2066 0.227 Uiso 0.67 1 calc PR I 1
H48I H 0.6181 0.5776 0.2066 0.227 Uiso 0.67 1 calc PR I 1
C52C C 0.5222(14) 0.4548(7) 0.1327(3) 0.165(5) Uiso 0.20 1 d PD G 2
H52G H 0.5107 0.4621 0.1285 0.248 Uiso 0.20 1 calc PR G 2
H52H H 0.5054 0.4368 0.1364 0.248 Uiso 0.20 1 calc PR G 2
H52I H 0.5349 0.4462 0.1294 0.248 Uiso 0.20 1 calc PR G 2
C53C C 0.5267(16) 0.4974(18) 0.14348(15) 0.165(5) Uiso 0.20 1 d PD G 2
H53G H 0.5154 0.5051 0.1394 0.248 Uiso 0.20 1 calc PR G 2
H53H H 0.5424 0.5164 0.1472 0.248 Uiso 0.20 1 calc PR G 2
H53I H 0.5099 0.4793 0.1472 0.248 Uiso 0.20 1 calc PR G 2
C54C C 0.5727(6) 0.5122(13) 0.1327(3) 0.165(5) Uiso 0.20 1 d PD G 2
H54G H 0.5617 0.5204 0.1286 0.248 Uiso 0.20 1 calc PR G 2
H54H H 0.5851 0.5035 0.1293 0.248 Uiso 0.20 1 calc PR G 2
H54I H 0.5884 0.5308 0.1365 0.248 Uiso 0.20 1 calc PR G 2
C55C C 0.6775(9) 0.6343(7) 0.15919(19) 0.162(6) Uiso 0.33 1 d PD H 2
H55G H 0.6814 0.6558 0.1567 0.242 Uiso 0.33 1 calc PR H 2
H55H H 0.6855 0.6378 0.1653 0.242 Uiso 0.33 1 calc PR H 2
H55I H 0.6532 0.6177 0.1590 0.242 Uiso 0.33 1 calc PR H 2
C56C C 0.7338(4) 0.6470(5) 0.1540(3) 0.162(6) Uiso 0.33 1 d PD H 2
H56G H 0.7377 0.6684 0.1515 0.242 Uiso 0.33 1 calc PR H 2
H56H H 0.7462 0.6385 0.1506 0.242 Uiso 0.33 1 calc PR H 2
H56I H 0.7418 0.6507 0.1601 0.242 Uiso 0.33 1 calc PR H 2
C57C C 0.6841(10) 0.6160(6) 0.14437(11) 0.162(6) Uiso 0.33 1 d PD H 2
H57G H 0.6882 0.6375 0.1419 0.242 Uiso 0.33 1 calc PR H 2
H57H H 0.6598 0.5996 0.1442 0.242 Uiso 0.33 1 calc PR H 2
H57I H 0.6962 0.6073 0.1409 0.242 Uiso 0.33 1 calc PR H 2
C58C C 0.6451(9) 0.6240(6) 0.18691(14) 0.151(5) Uiso 0.33 1 d PD I 2
H58D H 0.6399 0.6119 0.1813 0.227 Uiso 0.33 1 calc PR I 2
H58E H 0.6692 0.6411 0.1871 0.227 Uiso 0.33 1 calc PR I 2
H58F H 0.6316 0.6351 0.1875 0.227 Uiso 0.33 1 calc PR I 2
C59C C 0.6008(4) 0.5855(6) 0.1973(2) 0.151(5) Uiso 0.33 1 d PD I 2
H59D H 0.5856 0.5711 0.1926 0.227 Uiso 0.33 1 calc PR I 2
H59E H 0.5968 0.6044 0.1984 0.227 Uiso 0.33 1 calc PR I 2
H59F H 0.5965 0.5722 0.2027 0.227 Uiso 0.33 1 calc PR I 2
C60C C 0.6606(7) 0.6170(7) 0.20203(17) 0.151(5) Uiso 0.33 1 d PD I 2
H60D H 0.6825 0.6345 0.1997 0.227 Uiso 0.33 1 calc PR I 2
H60E H 0.6637 0.6006 0.2055 0.227 Uiso 0.33 1 calc PR I 2
H60F H 0.6510 0.6275 0.2058 0.227 Uiso 0.33 1 calc PR I 2
O1D O 0.5246(2) 0.3457(2) 0.13917(6) 0.112(3) Uani 1 1 d U . .
O2D O 0.5152(2) 0.2805(2) 0.14543(8) 0.129(3) Uani 1 1 d . . .
H2D H 0.5112 0.2746 0.1400 0.193 Uiso 1 1 calc R . .
O3D O 0.5023(3) 0.2611(3) 0.12881(8) 0.138(4) Uani 1 1 d . . .
O4D O 0.5137(3) 0.3243(3) 0.12142(8) 0.154(4) Uani 1 1 d U . .
H4D H 0.5193 0.3306 0.1267 0.231 Uiso 1 1 calc R . .
N1D N 0.5816(3) 0.3610(3) 0.12903(11) 0.109(4) Uani 1 1 d . . .
N2D N 0.6044(3) 0.3512(3) 0.12617(10) 0.125(4) Uani 1 1 d . . .
N3D N 0.6164(3) 0.3463(3) 0.13385(12) 0.113(4) Uani 1 1 d . . .
N4D N 0.6034(3) 0.3523(3) 0.14100(9) 0.097(3) Uani 1 1 d U . .
N5D N 0.5337(4) 0.2096(4) 0.12609(10) 0.143(5) Uani 1 1 d . . .
N6D N 0.5515(4) 0.2040(4) 0.13231(11) 0.139(5) Uani 1 1 d U . .
N7D N 0.5691(3) 0.2292(4) 0.13802(9) 0.123(4) Uani 1 1 d . . .
N8D N 0.5650(3) 0.2545(3) 0.13534(11) 0.127(5) Uani 1 1 d . . .
C1D C 0.4947(4) 0.3719(3) 0.12806(9) 0.113(5) Uani 1 1 d DU . .
H1DA H 0.5182 0.3770 0.1271 0.136 Uiso 1 1 calc R . .
H1DB H 0.4933 0.3921 0.1264 0.136 Uiso 1 1 calc R . .
C2D C 0.4853(4) 0.3636(3) 0.13764(9) 0.107(4) Uani 1 1 d DU . .
C3D C 0.4988(4) 0.3497(4) 0.14326(11) 0.101(4) Uani 1 1 d U . .
C4D C 0.4895(3) 0.3383(3) 0.15083(10) 0.098(4) Uani 1 1 d D . .
C5D C 0.4606(4) 0.3413(4) 0.15485(11) 0.132(5) Uani 1 1 d U . .
H5D H 0.4527 0.3332 0.1606 0.158 Uiso 1 1 calc R . .
C6D C 0.4460(3) 0.3565(3) 0.14968(11) 0.119(5) Uani 1 1 d D J .
C7D C 0.4576(4) 0.3668(4) 0.14145(13) 0.125(6) Uani 1 1 d . . .
H7D H 0.4474 0.3766 0.1380 0.150 Uiso 1 1 calc R . .
C8D C 0.4176(3) 0.3611(3) 0.15362(8) 0.137(6) Uani 1 1 d DU . .
C9D C 0.4167(7) 0.3574(8) 0.16356(8) 0.159(6) Uiso 0.50 1 d PD J 1
H9DA H 0.3981 0.3598 0.1660 0.239 Uiso 0.50 1 calc PR J 1
H9DB H 0.4382 0.3748 0.1661 0.239 Uiso 0.50 1 calc PR J 1
H9DC H 0.4132 0.3350 0.1651 0.239 Uiso 0.50 1 calc PR J 1
C10D C 0.4231(6) 0.3959(4) 0.15168(19) 0.159(6) Uiso 0.50 1 d PD J 1
H10J H 0.4043 0.3979 0.1541 0.239 Uiso 0.50 1 calc PR J 1
H10K H 0.4242 0.3994 0.1453 0.239 Uiso 0.50 1 calc PR J 1
H10L H 0.4444 0.4130 0.1544 0.239 Uiso 0.50 1 calc PR J 1
C11D C 0.3835(3) 0.3351(6) 0.15014(18) 0.159(6) Uiso 0.50 1 d PD J 1
H11J H 0.3660 0.3389 0.1528 0.239 Uiso 0.50 1 calc PR J 1
H11K H 0.3791 0.3124 0.1517 0.239 Uiso 0.50 1 calc PR J 1
H11L H 0.3831 0.3372 0.1437 0.239 Uiso 0.50 1 calc PR J 1
C12D C 0.5592(3) 0.3707(3) 0.14248(12) 0.120(5) Uani 1 1 d . . .
H12G H 0.5610 0.3683 0.1489 0.144 Uiso 1 1 calc R . .
H12H H 0.5648 0.3941 0.1412 0.144 Uiso 1 1 calc R . .
C13D C 0.5819(4) 0.3613(3) 0.13741(11) 0.101(6) Uani 1 1 d . . .
C14D C 0.5002(3) 0.3189(3) 0.15712(10) 0.119(5) Uani 1 1 d DU . .
H14G H 0.5240 0.3256 0.1559 0.142 Uiso 1 1 calc R . .
H14H H 0.4990 0.3256 0.1633 0.142 Uiso 1 1 calc R . .
C15D C 0.4786(3) 0.2805(3) 0.15640(11) 0.111(5) Uani 1 1 d D . .
C16D C 0.4857(5) 0.2635(4) 0.15020(11) 0.115(5) Uani 1 1 d U . .
C17D C 0.4620(5) 0.2278(5) 0.14923(12) 0.139(6) Uani 1 1 d DU . .
C18D C 0.4336(5) 0.2151(5) 0.15503(12) 0.147(6) Uani 1 1 d U . .
H18D H 0.4167 0.1922 0.1541 0.177 Uiso 1 1 calc R . .
C19D C 0.4273(4) 0.2296(4) 0.16125(11) 0.129(5) Uani 1 1 d DU K .
C20D C 0.4505(4) 0.2656(4) 0.16180(11) 0.128(5) Uani 1 1 d U . .
H20D H 0.4463 0.2790 0.1658 0.154 Uiso 1 1 calc R . .
C21D C 0.3992(3) 0.2129(3) 0.16824(9) 0.159(7) Uani 1 1 d DU . .
C22D C 0.3796(6) 0.1753(3) 0.16657(16) 0.196(7) Uiso 0.67 1 d PD K 1
H22J H 0.3617 0.1644 0.1710 0.294 Uiso 0.67 1 calc PR K 1
H22K H 0.3949 0.1661 0.1670 0.294 Uiso 0.67 1 calc PR K 1
H22L H 0.3695 0.1710 0.1607 0.294 Uiso 0.67 1 calc PR K 1
C23D C 0.4152(5) 0.2203(8) 0.17727(8) 0.196(7) Uiso 0.67 1 d PD K 1
H23J H 0.3975 0.2095 0.1818 0.294 Uiso 0.67 1 calc PR K 1
H23K H 0.4278 0.2447 0.1782 0.294 Uiso 0.67 1 calc PR K 1
H23L H 0.4307 0.2113 0.1777 0.294 Uiso 0.67 1 calc PR K 1
C24D C 0.3763(6) 0.2279(7) 0.16733(18) 0.196(7) Uiso 0.67 1 d PD K 1
H24J H 0.3580 0.2175 0.1717 0.294 Uiso 0.67 1 calc PR K 1
H24K H 0.3667 0.2236 0.1614 0.294 Uiso 0.67 1 calc PR K 1
H24L H 0.3894 0.2524 0.1684 0.294 Uiso 0.67 1 calc PR K 1
C25D C 0.4681(4) 0.2087(4) 0.14206(10) 0.134(5) Uani 1 1 d DU . .
H25G H 0.4928 0.2181 0.1415 0.160 Uiso 1 1 calc R . .
H25H H 0.4582 0.1849 0.1439 0.160 Uiso 1 1 calc R . .
C26D C 0.4540(5) 0.2092(5) 0.13313(11) 0.139(6) Uani 1 1 d DU . .
C27D C 0.4697(5) 0.2324(5) 0.12664(13) 0.147(6) Uani 1 1 d U . .
C28D C 0.4540(5) 0.2338(5) 0.11898(14) 0.162(8) Uani 1 1 d D . .
C29D C 0.4202(5) 0.2052(5) 0.11744(13) 0.155(7) Uani 1 1 d U . .
H29D H 0.4096 0.2032 0.1119 0.186 Uiso 1 1 calc R . .
C30D C 0.4024(5) 0.1799(5) 0.12415(12) 0.165(7) Uani 1 1 d DU L .
C31D C 0.4184(5) 0.1811(5) 0.13245(13) 0.166(7) Uani 1 1 d U . .
H31D H 0.4072 0.1653 0.1371 0.199 Uiso 1 1 calc R . .
C32D C 0.3662(5) 0.1494(5) 0.12239(10) 0.183(8) Uani 1 1 d DU . .
C33D C 0.3623(7) 0.1455(9) 0.11247(11) 0.227(9) Uiso 0.50 1 d PD L 1
H33J H 0.3399 0.1264 0.1110 0.340 Uiso 0.50 1 calc PR L 1
H33K H 0.3798 0.1414 0.1100 0.340 Uiso 0.50 1 calc PR L 1
H33L H 0.3645 0.1662 0.1099 0.340 Uiso 0.50 1 calc PR L 1
C34D C 0.3645(7) 0.1187(4) 0.1267(3) 0.227(9) Uiso 0.50 1 d PD L 1
H34J H 0.3420 0.0990 0.1257 0.340 Uiso 0.50 1 calc PR L 1
H34K H 0.3688 0.1228 0.1330 0.340 Uiso 0.50 1 calc PR L 1
H34L H 0.3816 0.1145 0.1240 0.340 Uiso 0.50 1 calc PR L 1
C35D C 0.3415(5) 0.1584(8) 0.1264(3) 0.227(9) Uiso 0.50 1 d PD L 1
H35J H 0.3183 0.1400 0.1254 0.340 Uiso 0.50 1 calc PR L 1
H35K H 0.3445 0.1792 0.1237 0.340 Uiso 0.50 1 calc PR L 1
H35L H 0.3455 0.1617 0.1328 0.340 Uiso 0.50 1 calc PR L 1
C36D C 0.5294(5) 0.2620(5) 0.12395(13) 0.156(7) Uani 1 1 d . . .
H36G H 0.5474 0.2859 0.1232 0.187 Uiso 1 1 calc R . .
H36H H 0.5211 0.2525 0.1180 0.187 Uiso 1 1 calc R . .
C37D C 0.5444(5) 0.2425(5) 0.12835(10) 0.119(5) Uani 1 1 d . . .
C38D C 0.4689(4) 0.2634(4) 0.11263(12) 0.172(9) Uani 1 1 d D . .
H38G H 0.4610 0.2545 0.1066 0.207 Uiso 1 1 calc R . .
H38H H 0.4938 0.2735 0.1127 0.207 Uiso 1 1 calc R . .
C39D C 0.4607(5) 0.2912(4) 0.11445(12) 0.138(6) Uani 1 1 d DU . .
C40D C 0.4800(5) 0.3180(5) 0.11985(12) 0.134(5) Uani 1 1 d U . .
C41D C 0.4709(4) 0.3422(4) 0.12240(12) 0.140(6) Uani 1 1 d D . .
C42D C 0.4397(4) 0.3368(4) 0.11983(12) 0.143(6) Uani 1 1 d . . .
H42D H 0.4339 0.3536 0.1211 0.171 Uiso 1 1 calc R . .
C43D C 0.4164(4) 0.3076(4) 0.11543(9) 0.130(5) Uani 1 1 d DU M .
C44D C 0.4273(5) 0.2854(5) 0.11308(12) 0.155(6) Uani 1 1 d U . .
H44D H 0.4114 0.2648 0.1104 0.186 Uiso 1 1 calc R . .
C45D C 0.3820(3) 0.3035(3) 0.11261(7) 0.140(6) Uani 1 1 d DU . .
C46D C 0.3618(4) 0.2700(4) 0.10797(12) 0.157(6) Uiso 0.67 1 d PD M 1
H46J H 0.3396 0.2668 0.1063 0.236 Uiso 0.67 1 calc PR M 1
H46K H 0.3588 0.2517 0.1119 0.236 Uiso 0.67 1 calc PR M 1
H46L H 0.3738 0.2697 0.1026 0.236 Uiso 0.67 1 calc PR M 1
C47D C 0.3639(4) 0.3054(5) 0.12070(10) 0.157(6) Uiso 0.67 1 d PD M 1
H47J H 0.3419 0.3024 0.1190 0.236 Uiso 0.67 1 calc PR M 1
H47K H 0.3775 0.3275 0.1235 0.236 Uiso 0.67 1 calc PR M 1
H47L H 0.3607 0.2875 0.1248 0.236 Uiso 0.67 1 calc PR M 1
C48D C 0.3889(5) 0.3322(4) 0.10635(10) 0.157(6) Uiso 0.67 1 d PD M 1
H48J H 0.3674 0.3303 0.1045 0.236 Uiso 0.67 1 calc PR M 1
H48K H 0.4009 0.3309 0.1011 0.236 Uiso 0.67 1 calc PR M 1
H48L H 0.4028 0.3539 0.1093 0.236 Uiso 0.67 1 calc PR M 1
C49D C 0.3966(6) 0.3639(8) 0.14628(12) 0.159(6) Uiso 0.50 1 d PD J 2
H49D H 0.3782 0.3663 0.1488 0.239 Uiso 0.50 1 calc PR J 2
H49E H 0.3870 0.3435 0.1426 0.239 Uiso 0.50 1 calc PR J 2
H49F H 0.4109 0.3837 0.1426 0.239 Uiso 0.50 1 calc PR J 2
C50D C 0.3943(6) 0.3314(6) 0.15925(18) 0.159(6) Uiso 0.50 1 d PD J 2
H50D H 0.3761 0.3348 0.1616 0.239 Uiso 0.50 1 calc PR J 2
H50E H 0.4070 0.3293 0.1642 0.239 Uiso 0.50 1 calc PR J 2
H50F H 0.3845 0.3107 0.1557 0.239 Uiso 0.50 1 calc PR J 2
C51D C 0.4315(6) 0.3928(5) 0.15908(18) 0.159(6) Uiso 0.50 1 d PD J 2
H51D H 0.4128 0.3951 0.1614 0.239 Uiso 0.50 1 calc PR J 2
H51E H 0.4460 0.4124 0.1554 0.239 Uiso 0.50 1 calc PR J 2
H51F H 0.4448 0.3914 0.1640 0.239 Uiso 0.50 1 calc PR J 2
C52D C 0.3747(10) 0.1772(6) 0.1652(3) 0.196(7) Uiso 0.33 1 d PD K 2
H52J H 0.3566 0.1661 0.1696 0.294 Uiso 0.33 1 calc PR K 2
H52K H 0.3867 0.1646 0.1646 0.294 Uiso 0.33 1 calc PR K 2
H52L H 0.3648 0.1779 0.1596 0.294 Uiso 0.33 1 calc PR K 2
C53D C 0.4151(6) 0.2125(15) 0.17693(12) 0.196(7) Uiso 0.33 1 d PD K 2
H53J H 0.3974 0.2016 0.1814 0.294 Uiso 0.33 1 calc PR K 2
H53K H 0.4310 0.2358 0.1787 0.294 Uiso 0.33 1 calc PR K 2
H53L H 0.4271 0.1999 0.1763 0.294 Uiso 0.33 1 calc PR K 2
C54D C 0.3814(12) 0.2333(11) 0.1690(3) 0.196(7) Uiso 0.33 1 d PD K 2
H54J H 0.3633 0.2228 0.1733 0.294 Uiso 0.33 1 calc PR K 2
H54K H 0.3718 0.2337 0.1632 0.294 Uiso 0.33 1 calc PR K 2
H54L H 0.3977 0.2564 0.1708 0.294 Uiso 0.33 1 calc PR K 2
C55D C 0.3495(7) 0.1610(8) 0.1157(2) 0.227(9) Uiso 0.50 1 d PD L 2
H55J H 0.3269 0.1423 0.1143 0.340 Uiso 0.50 1 calc PR L 2
H55K H 0.3632 0.1685 0.1104 0.340 Uiso 0.50 1 calc PR L 2
H55L H 0.3476 0.1798 0.1182 0.340 Uiso 0.50 1 calc PR L 2
C56D C 0.3708(7) 0.1210(5) 0.1189(3) 0.227(9) Uiso 0.50 1 d PD L 2
H56J H 0.3486 0.1011 0.1178 0.340 Uiso 0.50 1 calc PR L 2
H56K H 0.3830 0.1153 0.1233 0.340 Uiso 0.50 1 calc PR L 2
H56L H 0.3837 0.1281 0.1134 0.340 Uiso 0.50 1 calc PR L 2
C57D C 0.3479(6) 0.1406(9) 0.13115(15) 0.227(9) Uiso 0.50 1 d PD L 2
H57J H 0.3249 0.1216 0.1304 0.340 Uiso 0.50 1 calc PR L 2
H57K H 0.3470 0.1602 0.1334 0.340 Uiso 0.50 1 calc PR L 2
H57L H 0.3600 0.1342 0.1354 0.340 Uiso 0.50 1 calc PR L 2
C58D C 0.3552(4) 0.2669(4) 0.1139(2) 0.157(6) Uiso 0.33 1 d PD M 2
H58G H 0.3330 0.2639 0.1123 0.236 Uiso 0.33 1 calc PR M 2
H58H H 0.3548 0.2605 0.1200 0.236 Uiso 0.33 1 calc PR M 2
H58I H 0.3603 0.2526 0.1101 0.236 Uiso 0.33 1 calc PR M 2
C59D C 0.3745(7) 0.3259(8) 0.11838(18) 0.157(6) Uiso 0.33 1 d PD M 2
H59G H 0.3523 0.3228 0.1168 0.236 Uiso 0.33 1 calc PR M 2
H59H H 0.3919 0.3496 0.1175 0.236 Uiso 0.33 1 calc PR M 2
H59I H 0.3744 0.3198 0.1246 0.236 Uiso 0.33 1 calc PR M 2
C60D C 0.3842(6) 0.3136(9) 0.10306(10) 0.157(6) Uiso 0.33 1 d PD M 2
H60G H 0.3626 0.3113 0.1012 0.236 Uiso 0.33 1 calc PR M 2
H60H H 0.3894 0.2990 0.0994 0.236 Uiso 0.33 1 calc PR M 2
H60I H 0.4022 0.3372 0.1023 0.236 Uiso 0.33 1 calc PR M 2
O11 O 0.7752(5) 0.6777(5) 0.25920(18) 0.425(8) Uiso 1 1 d D . .
O12 O 0.7285(3) 0.6315(3) 0.25484(9) 0.214(3) Uiso 1 1 d D . .
C11 C 0.7489(6) 0.6651(3) 0.2553(2) 0.342(9) Uiso 1 1 d D . .
C12 C 0.7323(7) 0.6832(5) 0.25146(19) 0.331(9) Uiso 1 1 d D . .
H12I H 0.7083 0.6670 0.2504 0.497 Uiso 1 1 calc R . .
H12J H 0.7433 0.6940 0.2459 0.497 Uiso 1 1 calc R . .
H12K H 0.7342 0.7005 0.2556 0.497 Uiso 1 1 calc R . .
C13 C 0.7419(4) 0.6113(4) 0.25869(19) 0.297(7) Uiso 1 1 d D . .
H13A H 0.7488 0.6180 0.2649 0.356 Uiso 1 1 calc R . .
H13B H 0.7617 0.6142 0.2553 0.356 Uiso 1 1 calc R . .
C14 C 0.7134(4) 0.5752(3) 0.25819(11) 0.170(4) Uiso 1 1 d D . .
H14I H 0.7208 0.5603 0.2608 0.255 Uiso 1 1 calc R . .
H14J H 0.7071 0.5690 0.2520 0.255 Uiso 1 1 calc R . .
H14K H 0.6939 0.5729 0.2615 0.255 Uiso 1 1 calc R . .
O21 O 0.3628(4) 0.3626(5) 0.23070(17) 0.425(8) Uiso 1 1 d D . .
O22 O 0.4166(3) 0.3948(4) 0.22684(9) 0.214(3) Uiso 1 1 d D . .
C21 C 0.3857(4) 0.3898(5) 0.22862(16) 0.342(9) Uiso 1 1 d D . .
C22 C 0.3811(6) 0.4171(6) 0.22456(19) 0.331(9) Uiso 1 1 d D . .
H22M H 0.4010 0.4392 0.2258 0.497 Uiso 1 1 calc R . .
H22N H 0.3609 0.4163 0.2270 0.497 Uiso 1 1 calc R . .
H22O H 0.3785 0.4137 0.2182 0.497 Uiso 1 1 calc R . .
C23 C 0.4275(5) 0.3739(6) 0.23133(16) 0.297(7) Uiso 1 1 d D . .
H23N H 0.4123 0.3497 0.2299 0.356 Uiso 1 1 calc R . .
H23M H 0.4273 0.3767 0.2378 0.356 Uiso 1 1 calc R . .
C24 C 0.4629(4) 0.3856(5) 0.22811(11) 0.170(4) Uiso 1 1 d D . .
H24M H 0.4777 0.3893 0.2332 0.255 Uiso 1 1 calc R . .
H24N H 0.4712 0.4067 0.2248 0.255 Uiso 1 1 calc R . .
H24O H 0.4627 0.3683 0.2242 0.255 Uiso 1 1 calc R . .
O31 O 0.5943(5) 0.6058(5) 0.15945(16) 0.425(8) Uiso 1 1 d D . .
O32 O 0.5717(3) 0.5553(3) 0.16580(9) 0.214(3) Uiso 1 1 d D . .
C31 C 0.5696(4) 0.5812(4) 0.16227(15) 0.342(9) Uiso 1 1 d D . .
C32 C 0.5348(5) 0.5698(7) 0.15882(18) 0.331(9) Uiso 1 1 d D . .
H32A H 0.5185 0.5603 0.1637 0.497 Uiso 1 1 calc R . .
H32B H 0.5291 0.5525 0.1543 0.497 Uiso 1 1 calc R . .
H32C H 0.5341 0.5892 0.1563 0.497 Uiso 1 1 calc R . .
C33 C 0.6041(4) 0.5569(4) 0.16523(19) 0.297(7) Uiso 1 1 d D . .
H33M H 0.6205 0.5744 0.1693 0.356 Uiso 1 1 calc R . .
H33N H 0.6131 0.5626 0.1591 0.356 Uiso 1 1 calc R . .
C34 C 0.5988(4) 0.5228(4) 0.16777(12) 0.170(4) Uiso 1 1 d D . .
H34M H 0.6110 0.5247 0.1733 0.255 Uiso 1 1 calc R . .
H34N H 0.6073 0.5143 0.1631 0.255 Uiso 1 1 calc R . .
H34O H 0.5746 0.5071 0.1687 0.255 Uiso 1 1 calc R . .
O41 O 0.3160(5) 0.2261(7) 0.14737(11) 0.425(8) Uiso 1 1 d D . .
O42 O 0.3522(3) 0.2337(4) 0.13654(8) 0.214(3) Uiso 1 1 d D . .
C41 C 0.3209(3) 0.2203(7) 0.13995(11) 0.342(9) Uiso 1 1 d D . .
C42 C 0.2949(4) 0.2092(8) 0.13281(14) 0.331(9) Uiso 1 1 d D . .
H42E H 0.2866 0.2252 0.1324 0.497 Uiso 1 1 calc R . .
H42F H 0.2761 0.1866 0.1342 0.497 Uiso 1 1 calc R . .
H42G H 0.3051 0.2087 0.1272 0.497 Uiso 1 1 calc R . .
C43 C 0.3801(4) 0.2484(7) 0.14277(9) 0.297(7) Uiso 1 1 d D . .
H43A H 0.3794 0.2307 0.1467 0.356 Uiso 1 1 calc R . .
H43B H 0.3788 0.2656 0.1465 0.356 Uiso 1 1 calc R . .
C44 C 0.4122(3) 0.2646(4) 0.13739(11) 0.170(4) Uiso 1 1 d D . .
H44E H 0.4318 0.2758 0.1413 0.255 Uiso 1 1 calc R . .
H44F H 0.4121 0.2813 0.1334 0.255 Uiso 1 1 calc R . .
H44G H 0.4137 0.2471 0.1340 0.255 Uiso 1 1 calc R . .
O111 O 0.6614(3) 0.4705(2) 0.20593(8) 0.140(4) Uani 1 1 d D . .
H111 H 0.6543 0.4730 0.2010 0.210 Uiso 1 1 calc R . .
C111 C 0.6821(4) 0.5027(4) 0.20985(16) 0.229(11) Uani 1 1 d DU . .
H11M H 0.6999 0.5174 0.2056 0.274 Uiso 1 1 calc R . .
H11N H 0.6932 0.5000 0.2151 0.274 Uiso 1 1 calc R . .
C112 C 0.6619(6) 0.5191(4) 0.21245(13) 0.215(9) Uani 1 1 d DU . .
H11O H 0.6766 0.5402 0.2156 0.323 Uiso 1 1 calc R . .
H11P H 0.6432 0.5038 0.2163 0.323 Uiso 1 1 calc R . .
H11Q H 0.6530 0.5241 0.2071 0.323 Uiso 1 1 calc R . .
O211 O 0.5256(2) 0.3294(3) 0.19053(6) 0.129(3) Uiso 1 1 d D . .
H211 H 0.5123 0.3176 0.1947 0.193 Uiso 1 1 calc R . .
C211 C 0.5073(4) 0.3220(5) 0.18249(8) 0.179(8) Uiso 1 1 d D . .
H21A H 0.4957 0.2973 0.1814 0.215 Uiso 1 1 calc R . .
H21B H 0.5233 0.3334 0.1776 0.215 Uiso 1 1 calc R . .
C212 C 0.4816(4) 0.3335(5) 0.18270(11) 0.199(9) Uiso 1 1 d D . .
H21C H 0.4695 0.3281 0.1771 0.299 Uiso 1 1 calc R . .
H21D H 0.4931 0.3579 0.1837 0.299 Uiso 1 1 calc R . .
H21E H 0.4654 0.3218 0.1875 0.299 Uiso 1 1 calc R . .
O311 O 0.4819(4) 0.2762(4) 0.20026(11) 0.235(7) Uiso 1 1 d D . .
H311 H 0.4885 0.2769 0.2055 0.352 Uiso 1 1 calc R . .
C311 C 0.4781(7) 0.2466(5) 0.19602(14) 0.272(14) Uiso 1 1 d D . .
H31E H 0.5002 0.2476 0.1958 0.327 Uiso 1 1 calc R . .
H31F H 0.4706 0.2460 0.1899 0.327 Uiso 1 1 calc R . .
C312 C 0.4529(7) 0.2150(4) 0.20069(18) 0.280(14) Uiso 1 1 d D . .
H31G H 0.4502 0.1952 0.1975 0.420 Uiso 1 1 calc R . .
H31H H 0.4310 0.2142 0.2010 0.420 Uiso 1 1 calc R . .
H31I H 0.4608 0.2150 0.2067 0.420 Uiso 1 1 calc R . .
O411 O 0.8325(5) 0.5101(5) 0.28207(12) 0.310(10) Uiso 1 1 d D . .
H411 H 0.8207 0.4967 0.2780 0.372 Uiso 1 1 calc R . .
C411 C 0.8461(7) 0.5440(5) 0.27916(17) 0.304(16) Uiso 1 1 d D . .
H41A H 0.8586 0.5596 0.2841 0.365 Uiso 1 1 calc R . .
H41B H 0.8274 0.5479 0.2774 0.365 Uiso 1 1 calc R . .
C412 C 0.8695(6) 0.5518(5) 0.27148(13) 0.230(10) Uiso 1 1 d D . .
H41C H 0.8784 0.5753 0.2696 0.344 Uiso 1 1 calc R . .
H41D H 0.8572 0.5367 0.2666 0.344 Uiso 1 1 calc R . .
H41E H 0.8883 0.5484 0.2732 0.344 Uiso 1 1 calc R . .
O01W O 0.4807(5) 0.1514(5) 0.11752(12) 0.289(9) Uiso 1 1 d . . .
O02W O 0.6337(6) 0.3842(6) 0.08316(14) 0.263(9) Uiso 0.83 1 d P . .
O03W O 0.5878(7) 0.4278(7) 0.11548(16) 0.302(11) Uiso 0.83 1 d P . .
O04W O 0.2892(7) 0.3633(7) 0.20126(17) 0.339(13) Uiso 0.83 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 '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
_geom_angle_publ_flag
O011 Dy1 O012 140.1(6) . 3_665 ?
O011 Dy1 O01 97.0(4) . . ?
O012 Dy1 O01 87.2(4) 3_665 . ?
O011 Dy1 O02 143.4(4) . . ?
O012 Dy1 O02 75.8(5) 3_665 . ?
O01 Dy1 O02 73.4(4) . . ?
O011 Dy1 O12W 81.8(5) . . ?
O012 Dy1 O12W 75.9(5) 3_665 . ?
O01 Dy1 O12W 150.4(5) . . ?
O02 Dy1 O12W 123.7(4) . . ?
O011 Dy1 O11W 72.0(5) . . ?
O012 Dy1 O11W 70.9(6) 3_665 . ?
O01 Dy1 O11W 75.0(5) . . ?
O02 Dy1 O11W 134.6(4) . . ?
O12W Dy1 O11W 76.6(5) . . ?
O011 Dy1 N2A 90.4(5) . . ?
O012 Dy1 N2A 111.4(5) 3_665 . ?
O01 Dy1 N2A 140.3(5) . . ?
O02 Dy1 N2A 77.6(4) . . ?
O12W Dy1 N2A 69.2(5) . . ?
O11W Dy1 N2A 143.5(5) . . ?
O011 Dy1 O02 77.1(4) . 2_655 ?
O012 Dy1 O02 140.2(5) 3_665 2_655 ?
O01 Dy1 O02 71.1(4) . 2_655 ?
O02 Dy1 O02 66.3(4) . 2_655 ?
O12W Dy1 O02 136.0(4) . 2_655 ?
O11W Dy1 O02 130.2(4) . 2_655 ?
N2A Dy1 O02 72.7(4) . 2_655 ?
O02 Dy2 O02 67.7(4) 2_655 . ?
O02 Dy2 O02 67.7(4) 2_655 3_665 ?
O02 Dy2 O02 67.8(4) . 3_665 ?
O02 Dy2 O03 100.6(3) 2_655 2_655 ?
O02 Dy2 O03 143.5(3) . 2_655 ?
O02 Dy2 O03 141.9(3) 3_665 2_655 ?
O02 Dy2 O03 143.5(3) 2_655 3_665 ?
O02 Dy2 O03 141.9(3) . 3_665 ?
O02 Dy2 O03 100.6(3) 3_665 3_665 ?
O03 Dy2 O03 66.6(3) 2_655 3_665 ?
O02 Dy2 O03 141.9(3) 2_655 . ?
O02 Dy2 O03 100.6(3) . . ?
O02 Dy2 O03 143.5(3) 3_665 . ?
O03 Dy2 O03 66.6(3) 2_655 . ?
O03 Dy2 O03 66.6(3) 3_665 . ?
O02 Dy2 N3A 71.2(4) 2_655 . ?
O02 Dy2 N3A 71.9(4) . . ?
O02 Dy2 N3A 130.5(5) 3_665 . ?
O03 Dy2 N3A 71.6(4) 2_655 . ?
O03 Dy2 N3A 128.9(4) 3_665 . ?
O03 Dy2 N3A 70.7(4) . . ?
O02 Dy2 N3A 71.9(4) 2_655 2_655 ?
O02 Dy2 N3A 130.5(5) . 2_655 ?
O02 Dy2 N3A 71.2(4) 3_665 2_655 ?
O03 Dy2 N3A 70.7(4) 2_655 2_655 ?
O03 Dy2 N3A 71.6(4) 3_665 2_655 ?
O03 Dy2 N3A 128.9(4) . 2_655 ?
N3A Dy2 N3A 120.004(11) . 2_655 ?
O02 Dy2 N3A 130.5(5) 2_655 3_665 ?
O02 Dy2 N3A 71.2(4) . 3_665 ?
O02 Dy2 N3A 71.9(4) 3_665 3_665 ?
O03 Dy2 N3A 129.0(4) 2_655 3_665 ?
O03 Dy2 N3A 70.7(4) 3_665 3_665 ?
O03 Dy2 N3A 71.6(4) . 3_665 ?
N3A Dy2 N3A 120.000(15) . 3_665 ?
N3A Dy2 N3A 119.981(13) 2_655 3_665 ?
O03 Dy3 O04 110.4(3) 2_655 . ?
O03 Dy3 O31W 144.3(3) 2_655 . ?
O04 Dy3 O31W 77.5(3) . . ?
O03 Dy3 O32W 81.7(3) 2_655 . ?
O04 Dy3 O32W 144.9(3) . . ?
O31W Dy3 O32W 112.4(3) . . ?
O03 Dy3 O03 68.6(4) 2_655 . ?
O04 Dy3 O03 72.3(3) . . ?
O31W Dy3 O03 81.9(3) . . ?
O32W Dy3 O03 140.6(3) . . ?
O03 Dy3 O04 72.6(3) 2_655 2_655 ?
O04 Dy3 O04 67.5(4) . 2_655 ?
O31W Dy3 O04 138.0(3) . 2_655 ?
O32W Dy3 O04 86.4(3) . 2_655 ?
O03 Dy3 O04 107.6(3) . 2_655 ?
O03 Dy3 N4A 78.6(4) 2_655 . ?
O04 Dy3 N4A 140.6(3) . . ?
O31W Dy3 N4A 75.0(4) . . ?
O32W Dy3 N4A 72.9(4) . . ?
O03 Dy3 N4A 76.3(4) . . ?
O04 Dy3 N4A 146.7(3) 2_655 . ?
O03 Dy3 N2B 138.2(3) 2_655 . ?
O04 Dy3 N2B 76.5(4) . . ?
O31W Dy3 N2B 77.2(4) . . ?
O32W Dy3 N2B 73.5(4) . . ?
O03 Dy3 N2B 145.5(3) . . ?
O04 Dy3 N2B 72.7(4) 2_655 . ?
N4A Dy3 N2B 123.1(5) . . ?
O05 Dy4 O05 66.3(3) 2_655 . ?
O05 Dy4 O05 66.3(3) 2_655 3_665 ?
O05 Dy4 O05 66.3(3) . 3_665 ?
O05 Dy4 O04 102.5(3) 2_655 2_655 ?
O05 Dy4 O04 138.5(2) . 2_655 ?
O05 Dy4 O04 148.4(2) 3_665 2_655 ?
O05 Dy4 O04 148.4(2) 2_655 . ?
O05 Dy4 O04 102.4(3) . . ?
O05 Dy4 O04 138.5(2) 3_665 . ?
O04 Dy4 O04 65.5(3) 2_655 . ?
O05 Dy4 O04 138.5(2) 2_655 3_665 ?
O05 Dy4 O04 148.4(2) . 3_665 ?
O05 Dy4 O04 102.4(3) 3_665 3_665 ?
O04 Dy4 O04 65.5(3) 2_655 3_665 ?
O04 Dy4 O04 65.5(3) . 3_665 ?
O05 Dy4 N3B 68.8(3) 2_655 2_655 ?
O05 Dy4 N3B 128.4(4) . 2_655 ?
O05 Dy4 N3B 73.3(4) 3_665 2_655 ?
O04 Dy4 N3B 75.1(4) 2_655 2_655 ?
O04 Dy4 N3B 129.1(4) . 2_655 ?
O04 Dy4 N3B 69.7(3) 3_665 2_655 ?
O05 Dy4 N3B 128.4(4) 2_655 3_665 ?
O05 Dy4 N3B 73.3(4) . 3_665 ?
O05 Dy4 N3B 68.8(3) 3_665 3_665 ?
O04 Dy4 N3B 129.1(4) 2_655 3_665 ?
O04 Dy4 N3B 69.7(3) . 3_665 ?
O04 Dy4 N3B 75.1(4) 3_665 3_665 ?
N3B Dy4 N3B 119.980(17) 2_655 3_665 ?
O05 Dy4 N3B 73.3(4) 2_655 . ?
O05 Dy4 N3B 68.8(3) . . ?
O05 Dy4 N3B 128.4(4) 3_665 . ?
O04 Dy4 N3B 69.7(3) 2_655 . ?
O04 Dy4 N3B 75.1(4) . . ?
O04 Dy4 N3B 129.2(4) 3_665 . ?
N3B Dy4 N3B 119.989(16) 2_655 . ?
N3B Dy4 N3B 119.991(18) 3_665 . ?
O06 Dy5 O05 108.9(3) . 2_655 ?
O06 Dy5 O51W 82.2(3) . . ?
O05 Dy5 O51W 140.3(3) 2_655 . ?
O06 Dy5 O52W 141.5(3) . . ?
O05 Dy5 O52W 81.9(3) 2_655 . ?
O51W Dy5 O52W 113.4(3) . . ?
O06 Dy5 O06 68.0(3) . 2_655 ?
O05 Dy5 O06 72.1(3) 2_655 2_655 ?
O51W Dy5 O06 143.5(3) . 2_655 ?
O52W Dy5 O06 81.6(3) . 2_655 ?
O06 Dy5 O05 72.1(3) . . ?
O05 Dy5 O05 66.8(3) 2_655 . ?
O51W Dy5 O05 81.9(3) . . ?
O52W Dy5 O05 142.1(3) . . ?
O06 Dy5 O05 106.9(2) 2_655 . ?
O06 Dy5 N4C 77.8(3) . . ?
O05 Dy5 N4C 142.7(3) 2_655 . ?
O51W Dy5 N4C 76.2(3) . . ?
O52W Dy5 N4C 72.9(3) . . ?
O06 Dy5 N4C 77.3(3) 2_655 . ?
O05 Dy5 N4C 144.7(3) . . ?
O06 Dy5 N4B 142.0(3) . . ?
O05 Dy5 N4B 77.2(3) 2_655 . ?
O51W Dy5 N4B 72.2(3) . . ?
O52W Dy5 N4B 75.8(3) . . ?
O06 Dy5 N4B 144.0(3) 2_655 . ?
O05 Dy5 N4B 76.8(3) . . ?
N4C Dy5 N4B 120.7(4) . . ?
O06 Dy6 O06 66.4(3) . 2_655 ?
O06 Dy6 O06 66.5(3) . 3_665 ?
O06 Dy6 O06 66.4(3) 2_655 3_665 ?
O06 Dy6 O07 148.4(2) . 2_655 ?
O06 Dy6 O07 102.2(3) 2_655 2_655 ?
O06 Dy6 O07 138.3(2) 3_665 2_655 ?
O06 Dy6 O07 138.3(2) . 3_665 ?
O06 Dy6 O07 148.4(2) 2_655 3_665 ?
O06 Dy6 O07 102.2(3) 3_665 3_665 ?
O07 Dy6 O07 65.8(3) 2_655 3_665 ?
O06 Dy6 O07 102.2(3) . . ?
O06 Dy6 O07 138.3(2) 2_655 . ?
O06 Dy6 O07 148.4(2) 3_665 . ?
O07 Dy6 O07 65.8(3) 2_655 . ?
O07 Dy6 O07 65.8(3) 3_665 . ?
O06 Dy6 N3C 130.0(4) . 2_655 ?
O06 Dy6 N3C 74.4(3) 2_655 2_655 ?
O06 Dy6 N3C 70.1(3) 3_665 2_655 ?
O07 Dy6 N3C 68.1(3) 2_655 2_655 ?
O07 Dy6 N3C 74.0(3) 3_665 2_655 ?
O07 Dy6 N3C 127.8(4) . 2_655 ?
O06 Dy6 N3C 74.4(3) . . ?
O06 Dy6 N3C 70.1(3) 2_655 . ?
O06 Dy6 N3C 130.0(4) 3_665 . ?
O07 Dy6 N3C 74.0(3) 2_655 . ?
O07 Dy6 N3C 127.8(4) 3_665 . ?
O07 Dy6 N3C 68.2(3) . . ?
N3C Dy6 N3C 119.981(18) 2_655 . ?
O06 Dy6 N3C 70.1(3) . 3_665 ?
O06 Dy6 N3C 130.0(4) 2_655 3_665 ?
O06 Dy6 N3C 74.4(3) 3_665 3_665 ?
O07 Dy6 N3C 127.8(4) 2_655 3_665 ?
O07 Dy6 N3C 68.2(3) 3_665 3_665 ?
O07 Dy6 N3C 74.0(3) . 3_665 ?
N3C Dy6 N3C 119.966(19) 2_655 3_665 ?
N3C Dy6 N3C 119.99(2) . 3_665 ?
O07 Dy7 O72W 78.9(3) 2_655 . ?
O07 Dy7 O71W 144.8(3) 2_655 . ?
O72W Dy7 O71W 110.1(3) . . ?
O07 Dy7 O08 110.3(3) 2_655 . ?
O72W Dy7 O08 144.8(3) . . ?
O71W Dy7 O08 82.3(3) . . ?
O07 Dy7 O07 67.0(3) 2_655 . ?
O72W Dy7 O07 138.0(3) . . ?
O71W Dy7 O07 87.0(3) . . ?
O08 Dy7 O07 73.1(3) . . ?
O07 Dy7 O08 73.7(3) 2_655 2_655 ?
O72W Dy7 O08 83.9(3) . 2_655 ?
O71W Dy7 O08 139.5(3) . 2_655 ?
O08 Dy7 O08 67.5(4) . 2_655 ?
O07 Dy7 O08 108.0(3) . 2_655 ?
O07 Dy7 N4D 140.1(3) 2_655 . ?
O72W Dy7 N4D 73.4(4) . . ?
O71W Dy7 N4D 73.2(4) . . ?
O08 Dy7 N4D 79.5(4) . . ?
O07 Dy7 N4D 148.1(3) . . ?
O08 Dy7 N4D 75.2(3) 2_655 . ?
O07 Dy7 N2C 77.4(3) 2_655 . ?
O72W Dy7 N2C 76.1(3) . . ?
O71W Dy7 N2C 72.3(3) . . ?
O08 Dy7 N2C 138.4(3) . . ?
O07 Dy7 N2C 73.2(3) . . ?
O08 Dy7 N2C 147.5(3) 2_655 . ?
N4D Dy7 N2C 121.5(4) . . ?
O08 Dy8 O08 68.5(3) . 2_655 ?
O08 Dy8 O08 68.5(3) . 3_665 ?
O08 Dy8 O08 68.4(3) 2_655 3_665 ?
O08 Dy8 O09 145.5(3) . 2_655 ?
O08 Dy8 O09 99.8(3) 2_655 2_655 ?
O08 Dy8 O09 139.2(3) 3_665 2_655 ?
O08 Dy8 O09 139.2(3) . 3_665 ?
O08 Dy8 O09 145.5(3) 2_655 3_665 ?
O08 Dy8 O09 99.8(3) 3_665 3_665 ?
O09 Dy8 O09 67.4(4) 2_655 3_665 ?
O08 Dy8 O09 99.8(3) . . ?
O08 Dy8 O09 139.3(3) 2_655 . ?
O08 Dy8 O09 145.5(3) 3_665 . ?
O09 Dy8 O09 67.4(4) 2_655 . ?
O09 Dy8 O09 67.4(4) 3_665 . ?
O08 Dy8 N3D 72.1(4) . . ?
O08 Dy8 N3D 67.9(4) 2_655 . ?
O08 Dy8 N3D 129.1(5) 3_665 . ?
O09 Dy8 N3D 73.4(4) 2_655 . ?
O09 Dy8 N3D 131.1(5) 3_665 . ?
O09 Dy8 N3D 71.3(4) . . ?
O08 Dy8 N3D 67.9(4) . 3_665 ?
O08 Dy8 N3D 129.1(5) 2_655 3_665 ?
O08 Dy8 N3D 72.1(4) 3_665 3_665 ?
O09 Dy8 N3D 131.1(5) 2_655 3_665 ?
O09 Dy8 N3D 71.4(4) 3_665 3_665 ?
O09 Dy8 N3D 73.4(4) . 3_665 ?
N3D Dy8 N3D 119.95(4) . 3_665 ?
O08 Dy8 N3D 129.1(5) . 2_655 ?
O08 Dy8 N3D 72.1(4) 2_655 2_655 ?
O08 Dy8 N3D 67.9(4) 3_665 2_655 ?
O09 Dy8 N3D 71.4(4) 2_655 2_655 ?
O09 Dy8 N3D 73.4(4) 3_665 2_655 ?
O09 Dy8 N3D 131.1(5) . 2_655 ?
N3D Dy8 N3D 119.95(3) . 2_655 ?
N3D Dy8 N3D 119.94(4) 3_665 2_655 ?
O022 Dy9 O021 142.6(6) 3_665 . ?
O022 Dy9 O10 94.8(4) 3_665 . ?
O021 Dy9 O10 90.5(4) . . ?
O022 Dy9 O09 143.0(5) 3_665 2_655 ?
O021 Dy9 O09 73.8(4) . 2_655 ?
O10 Dy9 O09 73.8(3) . 2_655 ?
O022 Dy9 O91W 74.4(6) 3_665 . ?
O021 Dy9 O91W 71.5(6) . . ?
O10 Dy9 O91W 74.4(5) . . ?
O09 Dy9 O91W 132.1(5) 2_655 . ?
O022 Dy9 O92W 81.5(5) 3_665 . ?
O021 Dy9 O92W 74.8(5) . . ?
O10 Dy9 O92W 148.0(5) . . ?
O09 Dy9 O92W 126.2(4) 2_655 . ?
O91W Dy9 O92W 74.1(5) . . ?
O022 Dy9 O09 75.5(5) 3_665 . ?
O021 Dy9 O09 140.5(4) . . ?
O10 Dy9 O09 72.0(3) . . ?
O09 Dy9 O09 67.5(4) 2_655 . ?
O91W Dy9 O09 132.1(5) . . ?
O92W Dy9 O09 135.8(4) . . ?
O022 Dy9 N2D 91.2(5) 3_665 . ?
O021 Dy9 N2D 107.6(5) . . ?
O10 Dy9 N2D 140.9(5) . . ?
O09 Dy9 N2D 78.3(4) 2_655 . ?
O91W Dy9 N2D 143.8(5) . . ?
O92W Dy9 N2D 71.1(5) . . ?
O09 Dy9 N2D 72.2(4) . . ?
Dy1 O01 Dy1 106.1(4) 2_655 3_665 ?
Dy1 O01 Dy1 106.1(4) 2_655 . ?
Dy1 O01 Dy1 106.1(4) 3_665 . ?
Dy1 O01 H01 112.7 2_655 . ?
Dy1 O01 H01 112.7 3_665 . ?
Dy1 O01 H01 112.7 . . ?
Dy1 O02 Dy2 112.3(4) . . ?
Dy1 O02 Dy1 102.0(4) . 3_665 ?
Dy2 O02 Dy1 107.9(3) . 3_665 ?
Dy1 O02 H02 111.4 . . ?
Dy2 O02 H02 111.4 . . ?
Dy1 O02 H02 111.4 3_665 . ?
Dy3 O03 Dy3 103.3(3) 3_665 . ?
Dy3 O03 Dy2 110.9(3) 3_665 . ?
Dy3 O03 Dy2 107.6(3) . . ?
Dy3 O03 H03 111.6 3_665 . ?
Dy3 O03 H03 111.6 . . ?
Dy2 O03 H03 111.6 . . ?
Dy3 O04 Dy3 102.8(4) . 3_665 ?
Dy3 O04 Dy4 111.6(3) . . ?
Dy3 O04 Dy4 108.8(3) 3_665 . ?
Dy3 O04 H04 111.1 . . ?
Dy3 O04 H04 111.1 3_665 . ?
Dy4 O04 H04 111.1 . . ?
Dy5 O05 Dy4 111.2(3) 3_665 . ?
Dy5 O05 Dy5 103.5(3) 3_665 . ?
Dy4 O05 Dy5 109.0(3) . . ?
Dy5 O05 H05 111.0 3_665 . ?
Dy4 O05 H05 111.0 . . ?
Dy5 O05 H05 111.0 . . ?
Dy5 O06 Dy5 104.1(3) . 3_665 ?
Dy5 O06 Dy6 110.5(3) . . ?
Dy5 O06 Dy6 108.4(3) 3_665 . ?
Dy5 O06 H06 111.2 . . ?
Dy5 O06 H06 111.2 3_665 . ?
Dy6 O06 H06 111.2 . . ?
Dy7 O07 Dy6 111.8(3) 3_665 . ?
Dy7 O07 Dy7 102.8(3) 3_665 . ?
Dy6 O07 Dy7 108.8(3) . . ?
Dy7 O07 H07 111.0 3_665 . ?
Dy6 O07 H07 111.0 . . ?
Dy7 O07 H07 111.0 . . ?
Dy7 O08 Dy8 110.3(3) . . ?
Dy7 O08 Dy7 101.8(3) . 3_665 ?
Dy8 O08 Dy7 108.3(3) . 3_665 ?
Dy7 O08 H08 112.0 . . ?
Dy8 O08 H08 112.0 . . ?
Dy7 O08 H08 112.0 3_665 . ?
Dy9 O09 Dy8 111.3(4) 3_665 . ?
Dy9 O09 Dy9 102.3(4) 3_665 . ?
Dy8 O09 Dy9 108.0(3) . . ?
Dy9 O09 H09 111.6 3_665 . ?
Dy8 O09 H09 111.6 . . ?
Dy9 O09 H09 111.6 . . ?
Dy9 O10 Dy9 105.2(3) . 3_665 ?
Dy9 O10 Dy9 105.2(3) . 2_655 ?
Dy9 O10 Dy9 105.2(3) 3_665 2_655 ?
Dy9 O10 H10 113.4 . . ?
Dy9 O10 H10 113.4 3_665 . ?
Dy9 O10 H10 113.4 2_655 . ?
Dy1 O11W H11X 121.7 . . ?
Dy1 O11W H11Y 126.1 . . ?
H11X O11W H11Y 111.7 . . ?
Dy1 O12W H12X 124.5 . . ?
Dy1 O12W H12Y 121.9 . . ?
H12X O12W H12Y 113.5 . . ?
Dy3 O31W H31X 127.0 . . ?
Dy3 O31W H31Y 120.8 . . ?
H31X O31W H31Y 110.4 . . ?
Dy3 O32W H32X 133.2 . . ?
Dy3 O32W H32Y 113.1 . . ?
H32X O32W H32Y 110.9 . . ?
Dy5 O51W H51X 135.7 . . ?
Dy5 O51W H51Y 113.8 . . ?
H51X O51W H51Y 110.3 . . ?
Dy5 O52W H52X 125.3 . . ?
Dy5 O52W H52Y 120.0 . . ?
H52X O52W H52Y 114.3 . . ?
Dy7 O71W H71X 126.3 . . ?
Dy7 O71W H71Y 116.6 . . ?
H71X O71W H71Y 110.6 . . ?
Dy7 O72W H72X 127.9 . . ?
Dy7 O72W H72Y 117.1 . . ?
H72X O72W H72Y 114.9 . . ?
Dy9 O91W H91X 129.4 . . ?
Dy9 O91W H91Y 116.1 . . ?
H91X O91W H91Y 108.8 . . ?
Dy9 O92W H92X 119.3 . . ?
Dy9 O92W H92Y 125.9 . . ?
H92X O92W H92Y 112.9 . . ?
C011 O011 Dy1 130.5(16) . . ?
C011 O012 Dy1 142.4(16) . 2_655 ?
O011 C011 O012 124(2) . . ?
O011 C011 C012 118(3) . . ?
O012 C011 C012 118(2) . . ?
C011 C012 H01A 109.5 . . ?
C011 C012 H01B 109.5 . . ?
H01A C012 H01B 109.5 . . ?
C011 C012 H01C 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C021 O021 Dy9 137.7(18) . . ?
C021 O022 Dy9 132.0(16) . 2_655 ?
O021 C021 O022 126(3) . . ?
O021 C021 C022 120(3) . . ?
O022 C021 C022 112(2) . . ?
C021 C022 H02A 109.5 . . ?
C021 C022 H02B 109.5 . . ?
H02A C022 H02B 109.5 . . ?
C021 C022 H02C 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
C12A O1A C3A 113.4(12) . . ?
C16A O2A H2A 109.5 . . ?
C27A O3A C36A 115.0(15) . . ?
C40A O4A H4A 109.5 . . ?
C13A N1A N2A 104.6(14) . . ?
N3A N2A N1A 106.3(13) . . ?
N3A N2A Dy1 119.0(11) . . ?
N1A N2A Dy1 134.6(12) . . ?
N2A N3A N4A 112.6(14) . . ?
N2A N3A Dy2 121.8(12) . . ?
N4A N3A Dy2 125.5(12) . . ?
N3A N4A C13A 100.3(13) . . ?
N3A N4A Dy3 114.7(11) . . ?
C13A N4A Dy3 144.3(12) . . ?
N6A N5A C37A 103.3(14) . . ?
N7A N6A N5A 111.9(14) . . ?
N6A N7A N8A 109.3(13) . . ?
N7A N8A C37A 105.1(14) . . ?
C41A C1A C2A 111.9(17) . . ?
C41A C1A H1AA 109.2 . . ?
C2A C1A H1AA 109.2 . . ?
C41A C1A H1AB 109.2 . . ?
C2A C1A H1AB 109.2 . . ?
H1AA C1A H1AB 107.9 . . ?
C7A C2A C3A 116.0(19) . . ?
C7A C2A C1A 122(2) . . ?
C3A C2A C1A 121.5(18) . . ?
C4A C3A O1A 123.6(15) . . ?
C4A C3A C2A 121.5(17) . . ?
O1A C3A C2A 114.6(19) . . ?
C3A C4A C5A 118.9(14) . . ?
C3A C4A C14A 126.0(15) . . ?
C5A C4A C14A 115.1(15) . . ?
C6A C5A C4A 123.5(16) . . ?
C6A C5A H5A 118.2 . . ?
C4A C5A H5A 118.2 . . ?
C5A C6A C7A 115.0(16) . . ?
C5A C6A C8A 125.3(14) . . ?
C7A C6A C8A 119.2(12) . . ?
C2A C7A C6A 124.5(18) . . ?
C2A C7A H7A 117.7 . . ?
C6A C7A H7A 117.7 . . ?
C11A C8A C9A 109.7(9) . . ?
C50A C8A C49A 109.6(9) . . ?
C11A C8A C10A 109.4(8) . . ?
C9A C8A C10A 108.6(8) . . ??
C50A C8A C51A 109.2(9) . . ?
C49A C8A C51A 108.6(9) . . ?
C50A C8A C6A 110.4(9) . . ?
C11A C8A C6A 110.2(8) . . ?
C9A C8A C6A 109.8(8) . . ?
C49A C8A C6A 109.7(9) . . ?
C10A C8A C6A 109.2(8) . . ?
C51A C8A C6A 109.3(9) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C8A C11A H11A 109.5 . . ?
C8A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C8A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
O1A C12A C13A 104.9(12) . . ?
O1A C12A H12A 110.8 . . ?
C13A C12A H12A 110.8 . . ?
O1A C12A H12B 110.8 . . ?
C13A C12A H12B 110.8 . . ?
H12A C12A H12B 108.8 . . ?
N1A C13A N4A 116.1(15) . . ?
N1A C13A C12A 120.2(16) . . ?
N4A C13A C12A 123.7(16) . . ?
C15A C14A C4A 109.5(12) . . ?
C15A C14A H14A 109.8 . . ?
C4A C14A H14A 109.8 . . ?
C15A C14A H14B 109.8 . . ?
C4A C14A H14B 109.8 . . ?
H14A C14A H14B 108.2 . . ?
C16A C15A C20A 119.1(15) . . ?
C16A C15A C14A 122.7(16) . . ?
C20A C15A C14A 118.0(16) . . ?
C15A C16A C17A 119.9(18) . . ?
C15A C16A O2A 118.5(15) . . ?
C17A C16A O2A 121.5(18) . . ?
C16A C17A C18A 118.8(18) . . ?
C16A C17A C25A 119.3(18) . . ?
C18A C17A C25A 121.9(19) . . ?
C19A C18A C17A 121.2(19) . . ?
C19A C18A H18A 119.4 . . ?
C17A C18A H18A 119.4 . . ?
C18A C19A C20A 119.3(18) . . ?
C18A C19A C21A 122.6(15) . . ?
C20A C19A C21A 118.1(14) . . ?
C15A C20A C19A 121.6(16) . . ?
C15A C20A H20A 119.2 . . ?
C19A C20A H20A 119.2 . . ?
C23A C21A C24A 111.9(10) . . ?
C53A C21A C54A 111.4(10) . . ?
C53A C21A C52A 110.8(9) . . ?
C54A C21A C52A 110.2(10) . . ?
C23A C21A C22A 110.9(9) . . ?
C24A C21A C22A 110.4(9) . . ?
C23A C21A C19A 108.5(10) . . ?
C53A C21A C19A 108.5(10) . . ?
C24A C21A C19A 107.7(10) . . ?
C54A C21A C19A 108.1(10) . . ?
C52A C21A C19A 107.8(10) . . ?
C22A C21A C19A 107.2(10) . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21A C24A H24A 109.5 . . ?
C21A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C21A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C26A C25A C17A 116.8(15) . . ?
C26A C25A H25A 108.1 . . ?
C17A C25A H25A 108.1 . . ?
C26A C25A H25B 108.1 . . ?
C17A C25A H25B 108.1 . . ?
H25A C25A H25B 107.3 . . ?
C27A C26A C31A 121.3(17) . . ?
C27A C26A C25A 121.3(17) . . ?
C31A C26A C25A 117.1(19) . . ?
C26A C27A O3A 117.8(17) . . ?
C26A C27A C28A 121.3(17) . . ?
O3A C27A C28A 120.5(18) . . ?
C27A C28A C29A 115.8(17) . . ?
C27A C28A C38A 124.3(18) . . ?
C29A C28A C38A 119.4(19) . . ?
C30A C29A C28A 125.2(18) . . ?
C30A C29A H29A 117.4 . . ?
C28A C29A H29A 117.4 . . ?
C29A C30A C31A 116.5(17) . . ?
C29A C30A C32A 121.1(14) . . ?
C31A C30A C32A 121.8(14) . . ?
C30A C31A C26A 119.6(18) . . ?
C30A C31A H31A 120.2 . . ?
C26A C31A H31A 120.2 . . ?
C55A C32A C56A 111.1(9) . . ?
C35A C32A C33A 110.9(9) . . ?
C35A C32A C34A 111.0(9) . . ?
C33A C32A C34A 110.1(9) . . ?
C55A C32A C57A 110.4(9) . . ?
C56A C32A C57A 110.2(9) . . ?
C35A C32A C30A 108.8(9) . . ?
C55A C32A C30A 108.8(10) . . ?
C56A C32A C30A 108.6(10) . . ?
C33A C32A C30A 108.4(9) . . ?
C34A C32A C30A 107.7(9) . . ?
C57A C32A C30A 107.6(10) . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C32A C34A H34A 109.5 . . ?
C32A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C32A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C32A C35A H35A 109.5 . . ?
C32A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C32A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
O3A C36A C37A 110.6(15) . . ?
O3A C36A H36A 109.5 . . ?
C37A C36A H36A 109.5 . . ?
O3A C36A H36B 109.5 . . ?
C37A C36A H36B 109.5 . . ?
H36A C36A H36B 108.1 . . ?
N8A C37A N5A 110.2(16) . . ?
N8A C37A C36A 126(2) . . ?
N5A C37A C36A 123(2) . . ?
C39A C38A C28A 112.7(16) . . ?
C39A C38A H38A 109.1 . . ?
C28A C38A H38A 109.1 . . ?
C39A C38A H38B 109.1 . . ?
C28A C38A H38B 109.1 . . ?
H38A C38A H38B 107.8 . . ?
C40A C39A C44A 119.1(19) . . ?
C40A C39A C38A 122.9(19) . . ?
C44A C39A C38A 118(2) . . ?
C39A C40A C41A 126(2) . . ?
C39A C40A O4A 115(2) . . ?
C41A C40A O4A 119(2) . . ?
C40A C41A C42A 111.5(19) . . ?
C40A C41A C1A 126.9(19) . . ?
C42A C41A C1A 121.3(19) . . ?
C43A C42A C41A 124.9(18) . . ?
C43A C42A H42A 117.5 . . ?
C41A C42A H42A 117.5 . . ?
C44A C43A C42A 115.3(16) . . ?
C44A C43A C45A 121.6(14) . . ?
C42A C43A C45A 123.0(14) . . ?
C43A C44A C39A 123(2) . . ?
C43A C44A H44A 118.7 . . ?
C39A C44A H44A 118.7 . . ?
C46A C45A C48A 110.1(9) . . ?
C59A C45A C58A 110.5(9) . . ?
C46A C45A C47A 109.8(9) . . ?
C48A C45A C47A 110.1(9) . . ?
C59A C45A C60A 110.0(9) . . ?
C58A C45A C60A 109.7(9) . . ?
C59A C45A C43A 108.9(9) . . ?
C46A C45A C43A 109.1(9) . . ?
C48A C45A C43A 109.0(9) . . ?
C58A C45A C43A 108.7(9) . . ?
C47A C45A C43A 108.8(9) . . ?
C60A C45A C43A 109.0(9) . . ?
C45A C46A H46A 109.5 . . ?
C45A C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C45A C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C45A C47A H47A 109.5 . . ?
C45A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C45A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C45A C48A H48A 109.5 . . ?
C45A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C45A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C8A C49A H49A 109.5 . . ?
C8A C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C8A C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C8A C50A H50A 109.5 . . ?
C8A C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C8A C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C8A C51A H51A 109.5 . . ?
C8A C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
C8A C51A H51C 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C21A C52A H52A 109.5 . . ?
C21A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C21A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C21A C53A H53A 109.5 . . ?
C21A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
C21A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C21A C54A H54A 109.5 . . ?
C21A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C21A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C32A C55A H55A 109.5 . . ?
C32A C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
C32A C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C32A C56A H56A 109.5 . . ?
C32A C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
C32A C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C32A C57A H57A 109.5 . . ?
C32A C57A H57B 109.5 . . ?
H57A C57A H57B 109.5 . . ?
C32A C57A H57C 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C45A C58A H58A 109.5 . . ?
C45A C58A H58B 109.5 . . ?
H58A C58A H58B 109.5 . . ?
C45A C58A H58C 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C45A C59A H59A 109.5 . . ?
C45A C59A H59B 109.5 . . ?
H59A C59A H59B 109.5 . . ?
C45A C59A H59C 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C45A C60A H60A 109.5 . . ?
C45A C60A H60B 109.5 . . ?
H60A C60A H60B 109.5 . . ?
C45A C60A H60C 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C3B O1B C12B 115.7(10) . . ?
C16B O2B H2B 109.5 . . ?
C27B O3B C36B 110.0(10) . . ?
C40B O4B H4B 109.5 . . ?
C13B N1B N2B 105.8(12) . . ?
N3B N2B N1B 104.4(11) . . ?
N3B N2B Dy3 122.3(9) . . ?
N1B N2B Dy3 132.0(12) . . ?
N4B N3B N2B 112.9(11) . . ?
N4B N3B Dy4 127.5(10) . . ?
N2B N3B Dy4 119.3(10) . . ?
C13B N4B N3B 104.0(12) . . ?
C13B N4B Dy5 142.9(12) . . ?
N3B N4B Dy5 112.0(9) . . ?
C37B N5B N6B 110.2(14) . . ?
N7B N6B N5B 105.0(14) . . ?
N6B N7B N8B 112.7(14) . . ?
N7B N8B C37B 103.3(13) . . ?
C41B C1B C2B 112.4(11) . . ?
C41B C1B H1BA 109.1 . . ?
C2B C1B H1BA 109.1 . . ?
C41B C1B H1BB 109.1 . . ?
C2B C1B H1BB 109.1 . . ?
H1BA C1B H1BB 107.9 . . ?
C3B C2B C7B 116.6(13) . . ?
C3B C2B C1B 125.7(13) . . ?
C7B C2B C1B 117.1(13) . . ?
C2B C3B C4B 125.7(13) . . ?
C2B C3B O1B 118.4(13) . . ?
C4B C3B O1B 115.9(13) . . ?
C3B C4B C5B 116.4(14) . . ?
C3B C4B C14B 124.0(13) . . ?
C5B C4B C14B 119.4(14) . . ?
C4B C5B C6B 121.0(14) . . ?
C4B C5B H5B 119.5 . . ?
C6B C5B H5B 119.5 . . ?
C7B C6B C5B 119.0(12) . . ?
C7B C6B C8B 122.8(10) . . ?
C5B C6B C8B 118.1(10) . . ?
C6B C7B C2B 121.1(13) . . ?
C6B C7B H7B 119.4 . . ?
C2B C7B H7B 119.4 . . ?
C9B C8B C11B 109.7(7) . . ?
C9B C8B C10B 109.9(7) . . ?
C11B C8B C10B 109.6(7) . . ?
C9B C8B C6B 109.4(7) . . ?
C11B C8B C6B 109.3(7) . . ?
C10B C8B C6B 108.9(7) . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C8B C10B H10D 109.5 . . ?
C8B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C8B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C8B C11B H11D 109.5 . . ?
C8B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C8B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
O1B C12B C13B 107.9(12) . . ?
O1B C12B H12C 110.1 . . ?
C13B C12B H12C 110.1 . . ?
O1B C12B H12D 110.1 . . ?
C13B C12B H12D 110.1 . . ?
H12C C12B H12D 108.4 . . ?
N4B C13B N1B 112.9(14) . . ?
N4B C13B C12B 127.6(16) . . ?
N1B C13B C12B 119.5(14) . . ?
C15B C14B C4B 109.5(12) . . ?
C15B C14B H14C 109.8 . . ?
C4B C14B H14C 109.8 . . ?
C15B C14B H14D 109.8 . . ?
C4B C14B H14D 109.8 . . ?
H14C C14B H14D 108.2 . . ?
C20B C15B C16B 115.9(14) . . ?
C20B C15B C14B 120.2(14) . . ?
C16B C15B C14B 123.9(13) . . ?
C17B C16B O2B 118.2(14) . . ?
C17B C16B C15B 121.8(14) . . ?
O2B C16B C15B 119.7(14) . . ?
C18B C17B C16B 117.4(14) . . ?
C18B C17B C25B 121.4(15) . . ?
C16B C17B C25B 121.2(15) . . ?
C17B C18B C19B 124.7(15) . . ?
C17B C18B H18B 117.6 . . ?
C19B C18B H18B 117.6 . . ?
C20B C19B C18B 115.0(14) . . ?
C20B C19B C21B 125.1(12) . . ?
C18B C19B C21B 119.5(13) . . ?
C19B C20B C15B 124.8(15) . . ?
C19B C20B H20B 117.6 . . ?
C15B C20B H20B 117.6 . . ?
C53B C21B C54B 109.2(9) . . ?
C24B C21B C23B 109.3(9) . . ?
C53B C21B C52B 109.1(9) . . ?
C54B C21B C52B 109.0(9) . . ?
C24B C21B C22B 109.1(9) . . ?
C23B C21B C22B 108.9(9) . . ?
C24B C21B C19B 110.4(9) . . ?
C53B C21B C19B 110.1(9) . . ?
C54B C21B C19B 109.8(9) . . ?
C23B C21B C19B 109.5(9) . . ?
C52B C21B C19B 109.8(9) . . ?
C22B C21B C19B 109.7(9) . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C21B C24B H24D 109.5 . . ?
C21B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C21B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C26B C25B C17B 108.9(13) . . ?
C26B C25B H25C 109.9 . . ?
C17B C25B H25C 109.9 . . ?
C26B C25B H25D 109.9 . . ?
C17B C25B H25D 109.9 . . ?
H25C C25B H25D 108.3 . . ?
C27B C26B C31B 116.6(16) . . ?
C27B C26B C25B 124.8(17) . . ?
C31B C26B C25B 118.7(18) . . ?
C26B C27B C28B 126.0(13) . . ?
C26B C27B O3B 121.2(16) . . ?
C28B C27B O3B 112.6(16) . . ?
C27B C28B C29B 114.5(15) . . ?
C27B C28B C38B 124.1(14) . . ?
C29B C28B C38B 121.0(16) . . ?
C30B C29B C28B 125.2(17) . . ?
C30B C29B H29B 117.4 . . ?
C28B C29B H29B 117.4 . . ?
C29B C30B C31B 116.4(15) . . ?
C29B C30B C32B 125.4(14) . . ?
C31B C30B C32B 118.1(13) . . ?
C26B C31B C30B 121.2(17) . . ?
C26B C31B H31B 119.4 . . ?
C30B C31B H31B 119.4 . . ?
C33B C32B C34B 110.8(9) . . ?
C57B C32B C55B 110.5(9) . . ?
C57B C32B C56B 110.5(9) . . ?
C55B C32B C56B 109.9(9) . . ?
C33B C32B C35B 110.1(9) . . ?
C34B C32B C35B 109.8(9) . . ?
C57B C32B C30B 109.1(9) . . ?
C33B C32B C30B 109.1(9) . . ?
C34B C32B C30B 108.9(9) . . ?
C55B C32B C30B 108.7(9) . . ?
C56B C32B C30B 108.1(9) . . ?
C35B C32B C30B 108.1(9) . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C32B C34B H34D 109.5 . . ?
C32B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C32B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C32B C35B H35D 109.5 . . ?
C32B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C32B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C37B C36B O3B 102.5(11) . . ?
C37B C36B H36C 111.3 . . ?
O3B C36B H36C 111.3 . . ?
C37B C36B H36D 111.3 . . ?
O3B C36B H36D 111.3 . . ?
H36C C36B H36D 109.2 . . ?
N5B C37B N8B 108.7(14) . . ?
N5B C37B C36B 125.6(16) . . ?
N8B C37B C36B 125.7(17) . . ?
C28B C38B C39B 114.3(13) . . ?
C28B C38B H38C 108.7 . . ?
C39B C38B H38C 108.7 . . ?
C28B C38B H38D 108.7 . . ?
C39B C38B H38D 108.7 . . ?
H38C C38B H38D 107.6 . . ?
C44B C39B C40B 116.5(13) . . ?
C44B C39B C38B 122.1(13) . . ?
C40B C39B C38B 121.1(14) . . ?
C39B C40B O4B 123.4(15) . . ?
C39B C40B C41B 122.8(13) . . ?
O4B C40B C41B 113.5(14) . . ?
C40B C41B C42B 114.9(12) . . ?
C40B C41B C1B 121.4(13) . . ?
C42B C41B C1B 123.3(14) . . ?
C43B C42B C41B 122.7(14) . . ?
C43B C42B H42B 118.6 . . ?
C41B C42B H42B 118.6 . . ?
C42B C43B C44B 117.3(14) . . ?
C42B C43B C45B 117.4(12) . . ?
C44B C43B C45B 125.2(10) . . ?
C43B C44B C39B 125.5(13) . . ?
C43B C44B H44B 117.2 . . ?
C39B C44B H44B 117.2 . . ?
C48B C45B C47B 108.4(8) . . ?
C48B C45B C46B 108.5(8) . . ?
C47B C45B C46B 108.5(8) . . ?
C48B C45B C43B 110.7(8) . . ?
C47B C45B C43B 110.3(8) . . ?
C46B C45B C43B 110.5(8) . . ?
C45B C46B H46D 109.5 . . ?
C45B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C45B C47B H47D 109.5 . . ?
C45B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C45B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C45B C48B H48D 109.5 . . ?
C45B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C45B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C21B C52B H52D 109.5 . . ?
C21B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C21B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C21B C53B H53D 109.5 . . ?
C21B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C21B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C21B C54B H54D 109.5 . . ?
C21B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C21B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C32B C55B H55D 109.5 . . ?
C32B C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C32B C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C32B C56B H56D 109.5 . . ?
C32B C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C32B C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C32B C57B H57D 109.5 . . ?
C32B C57B H57E 109.5 . . ?
H57D C57B H57E 109.5 . . ?
C32B C57B H57F 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
C12C O1C C3C 118.2(10) . . ?
C16C O2C H2C 109.5 . . ?
C27C O3C C36C 114.1(10) . . ?
C40C O4C H4C 109.5 . . ?
C13C N1C N2C 107.7(12) . . ?
N3C N2C N1C 108.4(12) . . ?
N3C N2C Dy7 117.9(9) . . ?
N1C N2C Dy7 132.3(11) . . ?
N2C N3C N4C 111.3(10) . . ?
N2C N3C Dy6 124.3(9) . . ?
N4C N3C Dy6 124.4(9) . . ?
N3C N4C C13C 100.8(11) . . ?
N3C N4C Dy5 113.7(8) . . ?
C13C N4C Dy5 144.5(11) . . ?
C37C N5C N6C 106.0(12) . . ?
N7C N6C N5C 111.0(13) . . ?
N6C N7C N8C 109.7(12) . . ?
N7C N8C C37C 102.3(12) . . ?
C2C C1C C41C 109.2(12) . . ?
C2C C1C H1CA 109.8 . . ?
C41C C1C H1CA 109.8 . . ?
C2C C1C H1CB 109.8 . . ?
C41C C1C H1CB 109.8 . . ?
H1CA C1C H1CB 108.3 . . ?
C3C C2C C7C 111.8(13) . . ?
C3C C2C C1C 129.0(13) . . ?
C7C C2C C1C 118.8(13) . . ?
C4C C3C C2C 128.3(13) . . ?
C4C C3C O1C 115.0(13) . . ?
C2C C3C O1C 116.7(14) . . ?
C3C C4C C5C 115.2(13) . . ?
C3C C4C C14C 126.5(13) . . ?
C5C C4C C14C 117.8(13) . . ?
C6C C5C C4C 122.7(14) . . ?
C6C C5C H5C 118.7 . . ?
C4C C5C H5C 118.7 . . ?
C5C C6C C7C 118.5(12) . . ?
C5C C6C C8C 120.5(11) . . ?
C7C C6C C8C 120.8(10) . . ?
C6C C7C C2C 123.2(13) . . ?
C6C C7C H7C 118.4 . . ?
C2C C7C H7C 118.4 . . ?
C9C C8C C10C 108.5(7) . . ?
C9C C8C C11C 108.1(7) . . ?
C10C C8C C11C 108.3(7) . . ?
C9C C8C C6C 110.7(7) . . ?
C10C C8C C6C 110.2(7) . . ?
C11C C8C C6C 111.0(7) . . ?
C8C C9C H9CA 109.5 . . ?
C8C C9C H9CB 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
C8C C9C H9CC 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
C8C C10C H10G 109.5 . . ?
C8C C10C H10H 109.5 . . ?
H10G C10C H10H 109.5 . . ?
C8C C10C H10I 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
C8C C11C H11G 109.5 . . ?
C8C C11C H11H 109.5 . . ?
H11G C11C H11H 109.5 . . ?
C8C C11C H11I 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
O1C C12C C13C 105.4(11) . . ?
O1C C12C H12E 110.7 . . ?
C13C C12C H12E 110.7 . . ?
O1C C12C H12F 110.7 . . ?
C13C C12C H12F 110.7 . . ?
H12E C12C H12F 108.8 . . ?
N1C C13C N4C 111.8(12) . . ?
N1C C13C C12C 125.3(13) . . ?
N4C C13C C12C 122.7(15) . . ?
C15C C14C C4C 111.0(12) . . ?
C15C C14C H14E 109.4 . . ?
C4C C14C H14E 109.4 . . ?
C15C C14C H14F 109.4 . . ?
C4C C14C H14F 109.4 . . ?
H14E C14C H14F 108.0 . . ?
C20C C15C C16C 117.4(12) . . ?
C20C C15C C14C 120.4(13) . . ?
C16C C15C C14C 122.1(13) . . ?
C17C C16C O2C 119.1(12) . . ?
C17C C16C C15C 122.2(13) . . ?
O2C C16C C15C 118.3(12) . . ?
C16C C17C C18C 118.9(12) . . ?
C16C C17C C25C 122.7(13) . . ?
C18C C17C C25C 118.3(13) . . ?
C17C C18C C19C 122.1(14) . . ?
C17C C18C H18C 119.0 . . ?
C19C C18C H18C 119.0 . . ?
C20C C19C C18C 115.7(12) . . ?
C20C C19C C21C 125.1(11) . . ?
C18C C19C C21C 119.1(11) . . ?
C15C C20C C19C 123.2(13) . . ?
C15C C20C H20C 118.4 . . ?
C19C C20C H20C 118.4 . . ?
C52C C21C C54C 110.6(9) . . ?
C23C C21C C22C 110.8(8) . . ?
C23C C21C C24C 109.8(8) . . ?
C22C C21C C24C 109.4(8) . . ?
C52C C21C C53C 109.9(9) . . ?
C54C C21C C53C 109.7(9) . . ?
C52C C21C C19C 109.3(9) . . ?
C54C C21C C19C 109.2(9) . . ?
C23C C21C C19C 109.1(8) . . ?
C22C C21C C19C 109.4(8) . . ?
C24C C21C C19C 108.3(8) . . ?
C53C C21C C19C 108.0(9) . . ?
C21C C22C H22G 109.5 . . ?
C21C C22C H22H 109.5 . . ?
H22G C22C H22H 109.5 . . ?
C21C C22C H22I 109.5 . . ?
H22G C22C H22I 109.5 . . ?
H22H C22C H22I 109.5 . . ?
C21C C23C H23G 109.5 . . ?
C21C C23C H23H 109.5 . . ?
H23G C23C H23H 109.5 . . ?
C21C C23C H23I 109.5 . . ?
H23G C23C H23I 109.5 . . ?
H23H C23C H23I 109.5 . . ?
C21C C24C H24G 109.5 . . ?
C21C C24C H24H 109.5 . . ?
H24G C24C H24H 109.5 . . ?
C21C C24C H24I 109.5 . . ?
H24G C24C H24I 109.5 . . ?
H24H C24C H24I 109.5 . . ?
C26C C25C C17C 111.4(11) . . ?
C26C C25C H25E 109.3 . . ?
C17C C25C H25E 109.3 . . ?
C26C C25C H25F 109.3 . . ?
C17C C25C H25F 109.3 . . ?
H25E C25C H25F 108.0 . . ?
C27C C26C C31C 118.9(14) . . ?
C27C C26C C25C 120.6(13) . . ?
C31C C26C C25C 120.4(14) . . ?
C26C C27C O3C 125.2(13) . . ?
C26C C27C C28C 126.0(12) . . ?
O3C C27C C28C 108.7(14) . . ?
C29C C28C C27C 111.6(13) . . ?
C29C C28C C38C 121.4(14) . . ?
C27C C28C C38C 126.9(13) . . ?
C30C C29C C28C 123.5(15) . . ?
C30C C29C H29C 118.2 . . ?
C28C C29C H29C 118.2 . . ?
C29C C30C C31C 122.2(13) . . ?
C29C C30C C32C 120.8(11) . . ?
C31C C30C C32C 117.0(11) . . ?
C26C C31C C30C 117.5(14) . . ?
C26C C31C H31C 121.2 . . ?
C30C C31C H31C 121.2 . . ?
C56C C32C C57C 109.6(9) . . ?
C33C C32C C35C 109.6(8) . . ?
C33C C32C C34C 109.4(8) . . ?
C35C C32C C34C 109.0(8) . . ?
C56C C32C C55C 109.3(9) . . ?
C57C C32C C55C 109.5(9) . . ?
C56C C32C C30C 109.5(9) . . ?
C57C C32C C30C 109.8(8) . . ?
C33C C32C C30C 109.8(8) . . ?
C35C C32C C30C 109.5(8) . . ?
C34C C32C C30C 109.5(8) . . ?
C55C C32C C30C 109.1(8) . . ?
C32C C33C H33G 109.5 . . ?
C32C C33C H33H 109.5 . . ?
H33G C33C H33H 109.5 . . ?
C32C C33C H33I 109.5 . . ?
H33G C33C H33I 109.5 . . ?
H33H C33C H33I 109.5 . . ?
C32C C34C H34G 109.5 . . ?
C32C C34C H34H 109.5 . . ?
H34G C34C H34H 109.5 . . ?
C32C C34C H34I 109.5 . . ?
H34G C34C H34I 109.5 . . ?
H34H C34C H34I 109.5 . . ?
C32C C35C H35G 109.5 . . ?
C32C C35C H35H 109.5 . . ?
H35G C35C H35H 109.5 . . ?
C32C C35C H35I 109.5 . . ?
H35G C35C H35I 109.5 . . ?
H35H C35C H35I 109.5 . . ?
C37C C36C O3C 105.3(12) . . ?
C37C C36C H36E 110.7 . . ?
O3C C36C H36E 110.7 . . ?
C37C C36C H36F 110.7 . . ?
O3C C36C H36F 110.7 . . ?
H36E C36C H36F 108.8 . . ?
N5C C37C N8C 111.0(12) . . ?
N5C C37C C36C 125.5(15) . . ?
N8C C37C C36C 123.5(16) . . ?
C28C C38C C39C 109.0(12) . . ?
C28C C38C H38E 109.9 . . ?
C39C C38C H38E 109.9 . . ?
C28C C38C H38F 109.9 . . ?
C39C C38C H38F 109.9 . . ?
H38E C38C H38F 108.3 . . ?
C40C C39C C44C 115.7(13) . . ?
C40C C39C C38C 123.9(13) . . ?
C44C C39C C38C 120.2(14) . . ?
C41C C40C O4C 114.0(14) . . ?
C41C C40C C39C 122.1(13) . . ?
O4C C40C C39C 123.4(14) . . ?
C40C C41C C42C 117.7(13) . . ?
C40C C41C C1C 123.3(13) . . ?
C42C C41C C1C 119.0(12) . . ?
C41C C42C C43C 120.8(13) . . ?
C41C C42C H42C 119.6 . . ?
C43C C42C H42C 119.6 . . ?
C44C C43C C42C 117.9(12) . . ?
C44C C43C C45C 125.1(12) . . ?
C42C C43C C45C 116.8(10) . . ?
C43C C44C C39C 125.8(15) . . ?
C43C C44C H44C 117.1 . . ?
C39C C44C H44C 117.1 . . ?
C59C C45C C60C 110.2(8) . . ?
C46C C45C C47C 110.5(8) . . ?
C59C C45C C58C 109.4(8) . . ?
C60C C45C C58C 109.1(8) . . ?
C46C C45C C48C 109.5(8) . . ?
C47C C45C C48C 109.0(8) . . ?
C46C C45C C43C 110.3(8) . . ?
C59C C45C C43C 110.1(8) . . ?
C60C C45C C43C 109.5(8) . . ?
C47C C45C C43C 109.0(8) . . ?
C58C C45C C43C 108.4(8) . . ?
C48C C45C C43C 108.6(8) . . ?
C45C C46C H46G 109.5 . . ?
C45C C46C H46H 109.5 . . ?
H46G C46C H46H 109.5 . . ?
C45C C46C H46I 109.5 . . ?
H46G C46C H46I 109.5 . . ?
H46H C46C H46I 109.5 . . ?
C45C C47C H47G 109.5 . . ?
C45C C47C H47H 109.5 . . ?
H47G C47C H47H 109.5 . . ?
C45C C47C H47I 109.5 . . ?
H47G C47C H47I 109.5 . . ?
H47H C47C H47I 109.5 . . ?
C45C C48C H48G 109.5 . . ?
C45C C48C H48H 109.5 . . ?
H48G C48C H48H 109.5 . . ?
C45C C48C H48I 109.5 . . ?
H48G C48C H48I 109.5 . . ?
H48H C48C H48I 109.5 . . ?
C21C C52C H52G 109.5 . . ?
C21C C52C H52H 109.5 . . ?
H52G C52C H52H 109.5 . . ?
C21C C52C H52I 109.5 . . ?
H52G C52C H52I 109.5 . . ?
H52H C52C H52I 109.5 . . ?
C21C C53C H53G 109.5 . . ?
C21C C53C H53H 109.5 . . ?
H53G C53C H53H 109.5 . . ?
C21C C53C H53I 109.5 . . ?
H53G C53C H53I 109.5 . . ?
H53H C53C H53I 109.5 . . ?
C21C C54C H54G 109.5 . . ?
C21C C54C H54H 109.5 . . ?
H54G C54C H54H 109.5 . . ?
C21C C54C H54I 109.5 . . ?
H54G C54C H54I 109.5 . . ?
H54H C54C H54I 109.5 . . ?
C32C C55C H55G 109.5 . . ?
C32C C55C H55H 109.5 . . ?
H55G C55C H55H 109.5 . . ?
C32C C55C H55I 109.5 . . ?
H55G C55C H55I 109.5 . . ?
H55H C55C H55I 109.5 . . ?
C32C C56C H56G 109.5 . . ?
C32C C56C H56H 109.5 . . ?
H56G C56C H56H 109.5 . . ?
C32C C56C H56I 109.5 . . ?
H56G C56C H56I 109.5 . . ?
H56H C56C H56I 109.5 . . ?
C32C C57C H57G 109.5 . . ?
C32C C57C H57H 109.5 . . ?
H57G C57C H57H 109.5 . . ?
C32C C57C H57I 109.5 . . ?
H57G C57C H57I 109.5 . . ?
H57H C57C H57I 109.5 . . ?
C45C C58C H58D 109.5 . . ?
C45C C58C H58E 109.5 . . ?
H58D C58C H58E 109.5 . . ?
C45C C58C H58F 109.5 . . ?
H58D C58C H58F 109.5 . . ?
H58E C58C H58F 109.5 . . ?
C45C C59C H59D 109.5 . . ?
C45C C59C H59E 109.5 . . ?
H59D C59C H59E 109.5 . . ?
C45C C59C H59F 109.5 . . ?
H59D C59C H59F 109.5 . . ?
H59E C59C H59F 109.5 . . ?
C45C C60C H60D 109.5 . . ?
C45C C60C H60E 109.5 . . ?
H60D C60C H60E 109.5 . . ?
C45C C60C H60F 109.5 . . ?
H60D C60C H60F 109.5 . . ?
H60E C60C H60F 109.5 . . ?
C3D O1D C12D 112.4(10) . . ?
C16D O2D H2D 109.5 . . ?
C36D O3D C27D 113.3(14) . . ?
C40D O4D H4D 109.5 . . ?
C13D N1D N2D 108.0(14) . . ?
N3D N2D N1D 102.4(13) . . ?
N3D N2D Dy9 120.7(12) . . ?
N1D N2D Dy9 136.9(13) . . ?
N4D N3D N2D 114.2(13) . . ?
N4D N3D Dy8 126.3(12) . . ?
N2D N3D Dy8 119.1(12) . . ?
N3D N4D C13D 101.5(13) . . ?
N3D N4D Dy7 113.8(10) . . ?
C13D N4D Dy7 144.3(12) . . ?
N6D N5D C37D 96.8(14) . . ?
N7D N6D N5D 116.4(14) . . ?
N8D N7D N6D 105.4(12) . . ?
N7D N8D C37D 105.5(13) . . ?
C2D C1D C41D 109.5(13) . . ?
C2D C1D H1DA 109.8 . . ?
C41D C1D H1DA 109.8 . . ?
C2D C1D H1DB 109.8 . . ?
C41D C1D H1DB 109.8 . . ?
H1DA C1D H1DB 108.2 . . ?
C3D C2D C7D 114.3(14) . . ?
C3D C2D C1D 125.0(14) . . ?
C7D C2D C1D 120.5(14) . . ?
C4D C3D C2D 128.6(15) . . ?
C4D C3D O1D 118.7(14) . . ?
C2D C3D O1D 112.4(14) . . ?
C3D C4D C5D 117.6(13) . . ?
C3D C4D C14D 132.2(14) . . ?
C5D C4D C14D 110.0(13) . . ?
C6D C5D C4D 117.7(14) . . ?
C6D C5D H5D 121.2 . . ?
C4D C5D H5D 121.2 . . ?
C7D C6D C5D 119.1(15) . . ?
C7D C6D C8D 121.6(12) . . ?
C5D C6D C8D 119.3(13) . . ?
C6D C7D C2D 122.6(15) . . ?
C6D C7D H7D 118.7 . . ?
C2D C7D H7D 118.7 . . ?
C51D C8D C50D 108.9(9) . . ?
C11D C8D C10D 108.8(9) . . ?
C11D C8D C9D 107.5(9) . . ?
C10D C8D C9D 107.0(9) . . ?
C51D C8D C49D 107.6(9) . . ?
C50D C8D C49D 107.5(9) . . ?
C51D C8D C6D 111.5(9) . . ?
C11D C8D C6D 111.7(9) . . ?
C50D C8D C6D 111.3(9) . . ?
C10D C8D C6D 111.2(9) . . ?
C9D C8D C6D 110.5(9) . . ?
C49D C8D C6D 109.9(9) . . ?
C8D C9D H9DA 109.5 . . ?
C8D C9D H9DB 109.5 . . ?
H9DA C9D H9DB 109.5 . . ?
C8D C9D H9DC 109.5 . . ?
H9DA C9D H9DC 109.5 . . ?
H9DB C9D H9DC 109.5 . . ?
C8D C10D H10J 109.5 . . ?
C8D C10D H10K 109.5 . . ?
H10J C10D H10K 109.5 . . ?
C8D C10D H10L 109.5 . . ?
H10J C10D H10L 109.5 . . ?
H10K C10D H10L 109.5 . . ?
C8D C11D H11J 109.5 . . ?
C8D C11D H11K 109.5 . . ?
H11J C11D H11K 109.5 . . ?
C8D C11D H11L 109.5 . . ?
H11J C11D H11L 109.5 . . ?
H11K C11D H11L 109.5 . . ?
O1D C12D C13D 103.0(11) . . ?
O1D C12D H12G 111.2 . . ?
C13D C12D H12G 111.2 . . ?
O1D C12D H12H 111.2 . . ?
C13D C12D H12H 111.2 . . ?
H12G C12D H12H 109.1 . . ?
N1D C13D N4D 113.9(16) . . ?
N1D C13D C12D 120.3(15) . . ?
N4D C13D C12D 125.8(15) . . ?
C15D C14D C4D 114.3(11) . . ?
C15D C14D H14G 108.7 . . ?
C4D C14D H14G 108.7 . . ?
C15D C14D H14H 108.7 . . ?
C4D C14D H14H 108.7 . . ?
H14G C14D H14H 107.6 . . ?
C16D C15D C20D 123.9(14) . . ?
C16D C15D C14D 120.4(15) . . ?
C20D C15D C14D 115.4(15) . . ?
C15D C16D O2D 119.1(15) . . ?
C15D C16D C17D 117.3(16) . . ?
O2D C16D C17D 123.6(16) . . ?
C18D C17D C16D 114.3(16) . . ?
C18D C17D C25D 127.1(18) . . ?
C16D C17D C25D 118.5(17) . . ?
C19D C18D C17D 130.0(19) . . ?
C19D C18D H18D 115.0 . . ?
C17D C18D H18D 115.0 . . ?
C18D C19D C20D 114.3(17) . . ?
C18D C19D C21D 127.3(14) . . ?
C20D C19D C21D 118.4(13) . . ?
C15D C20D C19D 119.6(15) . . ?
C15D C20D H20D 120.2 . . ?
C19D C20D H20D 120.2 . . ?
C23D C21D C22D 110.5(9) . . ?
C53D C21D C54D 110.6(9) . . ?
C53D C21D C52D 110.5(9) . . ?
C54D C21D C52D 110.3(9) . . ?
C23D C21D C24D 110.5(9) . . ?
C22D C21D C24D 110.4(9) . . ?
C53D C21D C19D 108.7(10) . . ?
C23D C21D C19D 108.8(9) . . ?
C22D C21D C19D 108.6(9) . . ?
C54D C21D C19D 108.6(10) . . ?
C52D C21D C19D 108.1(9) . . ?
C24D C21D C19D 108.0(9) . . ?
C21D C22D H22J 109.5 . . ?
C21D C22D H22K 109.5 . . ?
H22J C22D H22K 109.5 . . ?
C21D C22D H22L 109.5 . . ?
H22J C22D H22L 109.5 . . ?
H22K C22D H22L 109.5 . . ?
C21D C23D H23J 109.5 . . ?
C21D C23D H23K 109.5 . . ?
H23J C23D H23K 109.5 . . ?
C21D C23D H23L 109.5 . . ?
H23J C23D H23L 109.5 . . ?
H23K C23D H23L 109.5 . . ?
C21D C24D H24J 109.5 . . ?
C21D C24D H24K 109.5 . . ?
H24J C24D H24K 109.5 . . ?
C21D C24D H24L 109.5 . . ?
H24J C24D H24L 109.5 . . ?
H24K C24D H24L 109.5 . . ?
C26D C25D C17D 116.0(14) . . ?
C26D C25D H25G 108.3 . . ?
C17D C25D H25G 108.3 . . ?
C26D C25D H25H 108.3 . . ?
C17D C25D H25H 108.3 . . ?
H25G C25D H25H 107.4 . . ?
C27D C26D C31D 123.0(16) . . ?
C27D C26D C25D 127.0(18) . . ?
C31D C26D C25D 109.8(17) . . ?
C26D C27D C28D 124(2) . . ?
C26D C27D O3D 116.4(18) . . ?
C28D C27D O3D 118.2(19) . . ?
C27D C28D C29D 115.8(18) . . ?
C27D C28D C38D 124.3(19) . . ?
C29D C28D C38D 119.9(17) . . ?
C30D C29D C28D 121.5(18) . . ?
C30D C29D H29D 119.2 . . ?
C28D C29D H29D 119.2 . . ?
C29D C30D C31D 120.8(19) . . ?
C29D C30D C32D 120.9(15) . . ?
C31D C30D C32D 118.2(15) . . ?
C30D C31D C26D 114.0(17) . . ?
C30D C31D H31D 123.0 . . ?
C26D C31D H31D 123.0 . . ?
C34D C32D C35D 112.3(10) . . ?
C55D C32D C56D 112.3(10) . . ?
C55D C32D C57D 111.8(10) . . ?
C56D C32D C57D 112.0(10) . . ?
C34D C32D C33D 111.6(10) . . ?
C35D C32D C33D 111.9(10) . . ?
C55D C32D C30D 107.2(11) . . ?
C34D C32D C30D 107.1(11) . . ?
C35D C32D C30D 106.9(11) . . ?
C56D C32D C30D 106.7(11) . . ?
C57D C32D C30D 106.5(11) . . ?
C33D C32D C30D 106.6(11) . . ?
C32D C33D H33J 109.5 . . ?
C32D C33D H33K 109.5 . . ?
H33J C33D H33K 109.5 . . ?
C32D C33D H33L 109.5 . . ?
H33J C33D H33L 109.5 . . ?
H33K C33D H33L 109.5 . . ?
C32D C34D H34J 109.5 . . ?
C32D C34D H34K 109.5 . . ?
H34J C34D H34K 109.5 . . ?
C32D C34D H34L 109.5 . . ?
H34J C34D H34L 109.5 . . ?
H34K C34D H34L 109.5 . . ?
C32D C35D H35J 109.5 . . ?
C32D C35D H35K 109.5 . . ?
H35J C35D H35K 109.5 . . ?
C32D C35D H35L 109.5 . . ?
H35J C35D H35L 109.5 . . ?
H35K C35D H35L 109.5 . . ?
O3D C36D C37D 113.3(16) . . ?
O3D C36D H36G 108.9 . . ?
C37D C36D H36G 108.9 . . ?
O3D C36D H36H 108.9 . . ?
C37D C36D H36H 108.9 . . ?
H36G C36D H36H 107.7 . . ?
N8D C37D N5D 115.8(15) . . ?
N8D C37D C36D 122.6(16) . . ?
N5D C37D C36D 121.0(17) . . ?
C28D C38D C39D 116.1(15) . . ?
C28D C38D H38G 108.3 . . ?
C39D C38D H38G 108.3 . . ?
C28D C38D H38H 108.3 . . ?
C39D C38D H38H 108.3 . . ?
H38G C38D H38H 107.4 . . ?
C40D C39D C44D 113.9(16) . . ?
C40D C39D C38D 122.5(16) . . ?
C44D C39D C38D 120.5(16) . . ?
C39D C40D C41D 123.4(15) . . ?
C39D C40D O4D 115.2(17) . . ?
C41D C40D O4D 120.2(16) . . ?
C42D C41D C40D 117.9(14) . . ?
C42D C41D C1D 122.5(15) . . ?
C40D C41D C1D 119.6(15) . . ?
C41D C42D C43D 122.4(15) . . ?
C41D C42D H42D 118.8 . . ?
C43D C42D H42D 118.8 . . ?
C44D C43D C42D 116.2(15) . . ?
C44D C43D C45D 123.9(13) . . ?
C42D C43D C45D 119.6(11) . . ?
C43D C44D C39D 124.8(17) . . ?
C43D C44D H44D 117.6 . . ?
C39D C44D H44D 117.6 . . ?
C47D C45D C46D 111.3(8) . . ?
C47D C45D C48D 110.1(8) . . ?
C46D C45D C48D 109.9(8) . . ?
C58D C45D C59D 110.1(8) . . ?
C58D C45D C60D 110.6(9) . . ?
C59D C45D C60D 110.6(9) . . ?
C47D C45D C43D 108.7(8) . . ?
C58D C45D C43D 108.2(9) . . ?
C46D C45D C43D 108.8(8) . . ?
C48D C45D C43D 108.0(8) . . ?
C59D C45D C43D 108.6(9) . . ?
C60D C45D C43D 108.7(9) . . ?
C45D C46D H46J 109.5 . . ?
C45D C46D H46K 109.5 . . ?
H46J C46D H46K 109.5 . . ?
C45D C46D H46L 109.5 . . ?
H46J C46D H46L 109.5 . . ?
H46K C46D H46L 109.5 . . ?
C45D C47D H47J 109.5 . . ?
C45D C47D H47K 109.5 . . ?
H47J C47D H47K 109.5 . . ?
C45D C47D H47L 109.5 . . ?
H47J C47D H47L 109.5 . . ?
H47K C47D H47L 109.5 . . ?
C45D C48D H48J 109.5 . . ?
C45D C48D H48K 109.5 . . ?
H48J C48D H48K 109.5 . . ?
C45D C48D H48L 109.5 . . ?
H48J C48D H48L 109.5 . . ?
H48K C48D H48L 109.5 . . ?
C8D C49D H49D 109.5 . . ?
C8D C49D H49E 109.5 . . ?
H49D C49D H49E 109.5 . . ?
C8D C49D H49F 109.5 . . ?
H49D C49D H49F 109.5 . . ?
H49E C49D H49F 109.5 . . ?
C8D C50D H50D 109.5 . . ?
C8D C50D H50E 109.5 . . ?
H50D C50D H50E 109.5 . . ?
C8D C50D H50F 109.5 . . ?
H50D C50D H50F 109.5 . . ?
H50E C50D H50F 109.5 . . ?
C8D C51D H51D 109.5 . . ?
C8D C51D H51E 109.5 . . ?
H51D C51D H51E 109.5 . . ?
C8D C51D H51F 109.5 . . ?
H51D C51D H51F 109.5 . . ?
H51E C51D H51F 109.5 . . ?
C21D C52D H52J 109.5 . . ?
C21D C52D H52K 109.5 . . ?
H52J C52D H52K 109.5 . . ?
C21D C52D H52L 109.5 . . ?
H52J C52D H52L 109.5 . . ?
H52K C52D H52L 109.5 . . ?
C21D C53D H53J 109.5 . . ?
C21D C53D H53K 109.5 . . ?
H53J C53D H53K 109.5 . . ?
C21D C53D H53L 109.5 . . ?
H53J C53D H53L 109.5 . . ?
H53K C53D H53L 109.5 . . ?
C21D C54D H54J 109.5 . . ?
C21D C54D H54K 109.5 . . ?
H54J C54D H54K 109.5 . . ?
C21D C54D H54L 109.5 . . ?
H54J C54D H54L 109.5 . . ?
H54K C54D H54L 109.5 . . ?
C32D C55D H55J 109.5 . . ?
C32D C55D H55K 109.5 . . ?
H55J C55D H55K 109.5 . . ?
C32D C55D H55L 109.5 . . ?
H55J C55D H55L 109.5 . . ?
H55K C55D H55L 109.5 . . ?
C32D C56D H56J 109.5 . . ?
C32D C56D H56K 109.5 . . ?
H56J C56D H56K 109.5 . . ?
C32D C56D H56L 109.5 . . ?
H56J C56D H56L 109.5 . . ?
H56K C56D H56L 109.5 . . ?
C32D C57D H57J 109.5 . . ?
C32D C57D H57K 109.5 . . ?
H57J C57D H57K 109.5 . . ?
C32D C57D H57L 109.5 . . ?
H57J C57D H57L 109.5 . . ?
H57K C57D H57L 109.5 . . ?
C45D C58D H58G 109.5 . . ?
C45D C58D H58H 109.5 . . ?
H58G C58D H58H 109.5 . . ?
C45D C58D H58I 109.5 . . ?
H58G C58D H58I 109.5 . . ?
H58H C58D H58I 109.5 . . ?
C45D C59D H59G 109.5 . . ?
C45D C59D H59H 109.5 . . ?
H59G C59D H59H 109.5 . . ?
C45D C59D H59I 109.5 . . ?
H59G C59D H59I 109.5 . . ?
H59H C59D H59I 109.5 . . ?
C45D C60D H60G 109.5 . . ?
C45D C60D H60H 109.5 . . ?
H60G C60D H60H 109.5 . . ?
C45D C60D H60I 109.5 . . ?
H60G C60D H60I 109.5 . . ?
H60H C60D H60I 109.5 . . ?
C11 O12 C13 115.7(8) . . ?
O11 C11 O12 121.8(9) . . ?
O11 C11 C12 126.4(9) . . ?
O12 C11 C12 111.2(7) . . ?
C11 C12 H12I 109.5 . . ?
C11 C12 H12J 109.5 . . ?
H12I C12 H12J 109.5 . . ?
C11 C12 H12K 109.5 . . ?
H12I C12 H12K 109.5 . . ?
H12J C12 H12K 109.5 . . ?
O12 C13 C14 105.4(7) . . ?
O12 C13 H13A 110.7 . . ?
C14 C13 H13A 110.7 . . ?
O12 C13 H13B 110.7 . . ?
C14 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
C13 C14 H14I 109.5 . . ?
C13 C14 H14J 109.5 . . ?
H14I C14 H14J 109.5 . . ?
C13 C14 H14K 109.5 . . ?
H14I C14 H14K 109.5 . . ?
H14J C14 H14K 109.5 . . ?
C21 O22 C23 118.1(8) . . ?
O21 C21 O22 122.2(10) . . ?
O21 C21 C22 123.8(10) . . ?
O22 C21 C22 110.4(8) . . ?
C21 C22 H22M 109.5 . . ?
C21 C22 H22N 109.5 . . ?
H22M C22 H22N 109.5 . . ?
C21 C22 H22O 109.5 . . ?
H22M C22 H22O 109.5 . . ?
H22N C22 H22O 109.5 . . ?
O22 C23 C24 105.9(7) . . ?
O22 C23 H23N 110.6 . . ?
C24 C23 H23N 110.6 . . ?
O22 C23 H23M 110.6 . . ?
C24 C23 H23M 110.6 . . ?
H23N C23 H23M 108.7 . . ?
C23 C24 H24M 109.5 . . ?
C23 C24 H24N 109.5 . . ?
H24M C24 H24N 109.5 . . ?
C23 C24 H24O 109.5 . . ?
H24M C24 H24O 109.5 . . ?
H24N C24 H24O 109.5 . . ?
C31 O32 C33 116.9(8) . . ?
O31 C31 O32 121.0(9) . . ?
O31 C31 C32 122.4(10) . . ?
O32 C31 C32 111.4(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O32 C33 C34 107.5(7) . . ?
O32 C33 H33M 110.2 . . ?
C34 C33 H33M 110.2 . . ?
O32 C33 H33N 110.2 . . ?
C34 C33 H33N 110.2 . . ?
H33M C33 H33N 108.5 . . ?
C33 C34 H34M 109.5 . . ?
C33 C34 H34N 109.5 . . ?
H34M C34 H34N 109.5 . . ?
C33 C34 H34O 109.5 . . ?
H34M C34 H34O 109.5 . . ?
H34N C34 H34O 109.5 . . ?
C41 O42 C43 116.6(7) . . ?
O41 C41 O42 122.0(10) . . ?
O41 C41 C42 123.3(10) . . ?
O42 C41 C42 111.0(8) . . ?
C41 C42 H42E 109.5 . . ?
C41 C42 H42F 109.5 . . ?
H42E C42 H42F 109.5 . . ?
C41 C42 H42G 109.5 . . ?
H42E C42 H42G 109.5 . . ?
H42F C42 H42G 109.5 . . ?
O42 C43 C44 106.7(7) . . ?
O42 C43 H43A 110.4 . . ?
C44 C43 H43A 110.4 . . ?
O42 C43 H43B 110.4 . . ?
C44 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
C43 C44 H44E 109.5 . . ?
C43 C44 H44F 109.5 . . ?
H44E C44 H44F 109.5 . . ?
C43 C44 H44G 109.5 . . ?
H44E C44 H44G 109.5 . . ?
H44F C44 H44G 109.5 . . ?
C111 O111 H111 109.5 . . ?
O111 C111 C112 111.7(5) . . ?
O111 C111 H11M 109.3 . . ?
C112 C111 H11M 109.3 . . ?
O111 C111 H11N 109.3 . . ?
C112 C111 H11N 109.3 . . ?
H11M C111 H11N 108.0 . . ?
C111 C112 H11O 109.5 . . ?
C111 C112 H11P 109.5 . . ?
H11O C112 H11P 109.5 . . ?
C111 C112 H11Q 109.5 . . ?
H11O C112 H11Q 109.5 . . ?
H11P C112 H11Q 109.5 . . ?
C211 O211 H211 109.5 . . ?
O211 C211 C212 111.5(5) . . ?
O211 C211 H21A 109.3 . . ?
C212 C211 H21A 109.3 . . ?
O211 C211 H21B 109.3 . . ?
C212 C211 H21B 109.3 . . ?
H21A C211 H21B 108.0 . . ?
C211 C212 H21C 109.5 . . ?
C211 C212 H21D 109.5 . . ?
H21C C212 H21D 109.5 . . ?
C211 C212 H21E 109.5 . . ?
H21C C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
C311 O311 H311 109.5 . . ?
O311 C311 C312 111.8(5) . . ?
O311 C311 H31E 109.3 . . ?
C312 C311 H31E 109.3 . . ?
O311 C311 H31F 109.3 . . ?
C312 C311 H31F 109.3 . . ?
H31E C311 H31F 107.9 . . ?
C311 C312 H31G 109.5 . . ?
C311 C312 H31H 109.5 . . ?
H31G C312 H31H 109.5 . . ?
C311 C312 H31I 109.5 . . ?
H31G C312 H31I 109.5 . . ?
H31H C312 H31I 109.5 . . ?
C411 O411 H411 109.5 . . ?
O411 C411 C412 111.9(6) . . ?
O411 C411 H41A 109.2 . . ?
C412 C411 H41A 109.2 . . ?
O411 C411 H41B 109.2 . . ?
C412 C411 H41B 109.2 . . ?
H41A C411 H41B 107.9 . . ?
C411 C412 H41C 109.5 . . ?
C411 C412 H41D 109.5 . . ?
H41C C412 H41D 109.5 . . ?
C411 C412 H41E 109.5 . . ?
H41C C412 H41E 109.5 . . ?
H41D C412 H41E 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O011 2.274(14) .
Dy1 O012 2.303(15) 3_665
Dy1 O01 2.343(7) .
Dy1 O02 2.347(11) .
Dy1 O12W 2.386(12) .
Dy1 O11W 2.428(14) .
Dy1 N2A 2.452(14) .
Dy1 O02 2.472(10) 2_655
Dy2 O02 2.365(10) 2_655
Dy2 O02 2.365(10) .
Dy2 O02 2.366(10) 3_665
Dy2 O03 2.416(9) 2_655
Dy2 O03 2.417(9) 3_665
Dy2 O03 2.417(9) .
Dy2 N3A 2.607(15) .
Dy2 N3A 2.607(15) 2_655
Dy2 N3A 2.607(15) 3_665
Dy3 O03 2.306(8) 2_655
Dy3 O04 2.323(8) .
Dy3 O31W 2.340(9) .
Dy3 O32W 2.341(9) .
Dy3 O03 2.404(9) .
Dy3 O04 2.404(9) 2_655
Dy3 N4A 2.476(13) .
Dy3 N2B 2.481(11) .
Dy4 O05 2.379(8) 2_655
Dy4 O05 2.379(8) .
Dy4 O05 2.379(8) 3_665
Dy4 O04 2.429(9) 2_655
Dy4 O04 2.429(9) .
Dy4 O04 2.429(9) 3_665
Dy4 N3B 2.595(12) 2_655
Dy4 N3B 2.595(12) 3_665
Dy4 N3B 2.595(12) .
Dy5 O06 2.322(7) .
Dy5 O05 2.330(7) 2_655
Dy5 O51W 2.338(8) .
Dy5 O52W 2.353(7) .
Dy5 O06 2.385(7) 2_655
Dy5 O05 2.396(8) .
Dy5 N4C 2.512(11) .
Dy5 N4B 2.529(11) .
Dy6 O06 2.401(7) .
Dy6 O06 2.402(7) 2_655
Dy6 O06 2.402(7) 3_665
Dy6 O07 2.415(7) 2_655
Dy6 O07 2.415(7) 3_665
Dy6 O07 2.415(7) .
Dy6 N3C 2.590(11) 2_655
Dy6 N3C 2.590(11) .
Dy6 N3C 2.590(11) 3_665
Dy7 O07 2.331(7) 2_655
Dy7 O72W 2.339(8) .
Dy7 O71W 2.342(8) .
Dy7 O08 2.365(8) .
Dy7 O07 2.421(7) .
Dy7 O08 2.423(9) 2_655
Dy7 N4D 2.448(12) .
Dy7 N2C 2.490(13) .
Dy8 O08 2.366(8) .
Dy8 O08 2.366(8) 2_655
Dy8 O08 2.367(8) 3_665
Dy8 O09 2.402(9) 2_655
Dy8 O09 2.402(9) 3_665
Dy8 O09 2.402(9) .
Dy8 N3D 2.644(13) .
Dy8 N3D 2.644(13) 3_665
Dy8 N3D 2.644(13) 2_655
Dy9 O022 2.255(16) 3_665
Dy9 O021 2.332(15) .
Dy9 O10 2.349(5) .
Dy9 O09 2.349(9) 2_655
Dy9 O91W 2.378(12) .
Dy9 O92W 2.393(12) .
Dy9 O09 2.447(9) .
Dy9 N2D 2.481(15) .
O01 Dy1 2.342(7) 2_655
O01 Dy1 2.343(7) 3_665
O01 H01 0.8500 .
O02 Dy1 2.472(10) 3_665
O02 H02 0.8500 .
O03 Dy3 2.305(8) 3_665
O03 H03 0.8500 .
O04 Dy3 2.405(9) 3_665
O04 H04 0.8500 .
O05 Dy5 2.329(7) 3_665
O05 H05 0.8500 .
O06 Dy5 2.386(7) 3_665
O06 H06 0.8500 .
O07 Dy7 2.330(7) 3_665
O07 H07 0.8500 .
O08 Dy7 2.423(9) 3_665
O08 H08 0.8500 .
O09 Dy9 2.348(9) 3_665
O09 H09 0.8500 .
O10 Dy9 2.350(5) 3_665
O10 Dy9 2.350(5) 2_655
O10 H10 0.8500 .
O11W H11X 0.8491 .
O11W H11Y 0.8538 .
O12W H12X 0.8519 .
O12W H12Y 0.8503 .
O31W H31X 0.8503 .
O31W H31Y 0.8504 .
O32W H32X 0.8495 .
O32W H32Y 0.8523 .
O51W H51X 0.8499 .
O51W H51Y 0.8502 .
O52W H52X 0.8496 .
O52W H52Y 0.8486 .
O71W H71X 0.8501 .
O71W H71Y 0.8496 .
O72W H72X 0.8493 .
O72W H72Y 0.8498 .
O91W H91X 0.8478 .
O91W H91Y 0.8525 .
O92W H92X 0.8479 .
O92W H92Y 0.8515 .
O011 C011 1.28(3) .
O012 C011 1.29(3) .
O012 Dy1 2.303(15) 2_655
C011 C012 1.48(3) .
C012 H01A 0.9800 .
C012 H01B 0.9800 .
C012 H01C 0.9800 .
O021 C021 1.20(3) .
O022 C021 1.30(3) .
O022 Dy9 2.255(16) 2_655
C021 C022 1.60(3) .
C022 H02A 0.9800 .
C022 H02B 0.9800 .
C022 H02C 0.9800 .
O1A C12A 1.425(15) .
O1A C3A 1.422(19) .
O2A C16A 1.393(18) .
O2A H2A 0.8500 .
O3A C27A 1.366(19) .
O3A C36A 1.428(19) .
O4A C40A 1.45(2) .
O4A H4A 0.8500 .
N1A C13A 1.271(15) .
N1A N2A 1.389(16) .
N2A N3A 1.339(15) .
N3A N4A 1.340(15) .
N4A C13A 1.376(18) .
N5A N6A 1.318(17) .
N5A C37A 1.40(2) .
N6A N7A 1.318(17) .
N7A N8A 1.344(16) .
N8A C37A 1.35(2) .
C1A C41A 1.511(10) .
C1A C2A 1.513(9) .
C1A H1AA 0.9900 .
C1A H1AB 0.9900 .
C2A C7A 1.38(2) .
C2A C3A 1.44(2) .
C3A C4A 1.30(2) .
C4A C5A 1.44(2) .
C4A C14A 1.518(9) .
C5A C6A 1.337(18) .
C5A H5A 0.9500 .
C6A C7A 1.40(2) .
C6A C8A 1.541(9) .
C7A H7A 0.9500 .
C8A C50A 1.506(5) .
C8A C11A 1.507(5) .
C8A C9A 1.510(5) .
C8A C49A 1.511(5) .
C8A C10A 1.514(5) .
C8A C51A 1.516(5) .
C9A H9AA 0.9800 .
C9A H9AB 0.9800 .
C9A H9AC 0.9800 .
C10A H10A 0.9800 .
C10A H10B 0.9800 .
C10A H10C 0.9800 .
C11A H11A 0.9800 .
C11A H11B 0.9800 .
C11A H11C 0.9800 .
C12A C13A 1.538(19) .
C12A H12A 0.9900 .
C12A H12B 0.9900 .
C14A C15A 1.509(9) .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C15A C16A 1.36(2) .
C15A C20A 1.39(2) .
C16A C17A 1.40(2) .
C17A C18A 1.45(2) .
C17A C25A 1.516(9) .
C18A C19A 1.30(2) .
C18A H18A 0.9500 .
C19A C20A 1.41(2) .
C19A C21A 1.531(10) .
C20A H20A 0.9500 .
C21A C23A 1.504(5) .
C21A C53A 1.506(5) .
C21A C24A 1.509(5) .
C21A C54A 1.511(5) .
C21A C52A 1.514(5) .
C21A C22A 1.516(5) .
C22A H22A 0.9800 .
C22A H22B 0.9800 .
C22A H22C 0.9800 .
C23A H23A 0.9800 .
C23A H23B 0.9800 .
C23A H23C 0.9800 .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
C25A C26A 1.506(9) .
C25A H25A 0.9900 .
C25A H25B 0.9900 .
C26A C27A 1.36(2) .
C26A C31A 1.45(2) .
C27A C28A 1.40(2) .
C28A C29A 1.45(2) .
C28A C38A 1.516(10) .
C29A C30A 1.37(2) .
C29A H29A 0.9500 .
C30A C31A 1.41(2) .
C30A C32A 1.533(10) .
C31A H31A 0.9500 .
C32A C35A 1.505(5) .
C32A C55A 1.507(5) .
C32A C56A 1.508(5) .
C32A C33A 1.510(5) .
C32A C34A 1.515(5) .
C32A C57A 1.515(5) .
C33A H33A 0.9800 .
C33A H33B 0.9800 .
C33A H33C 0.9800 .
C34A H34A 0.9800 .
C34A H34B 0.9800 .
C34A H34C 0.9800 .
C35A H35A 0.9800 .
C35A H35B 0.9800 .
C35A H35C 0.9800 .
C36A C37A 1.51(2) .
C36A H36A 0.9900 .
C36A H36B 0.9900 .
C38A C39A 1.511(10) .
C38A H38A 0.9900 .
C38A H38B 0.9900 .
C39A C40A 1.34(2) .
C39A C44A 1.38(2) .
C40A C41A 1.37(2) .
C41A C42A 1.46(2) .
C42A C43A 1.40(2) .
C42A H42A 0.9500 .
C43A C44A 1.36(2) .
C43A C45A 1.545(10) .
C44A H44A 0.9500 .
C45A C59A 1.507(5) .
C45A C46A 1.509(5) .
C45A C48A 1.510(5) .
C45A C58A 1.510(5) .
C45A C47A 1.511(5) .
C45A C60A 1.513(5) .
C46A H46A 0.9800 .
C46A H46B 0.9800 .
C46A H46C 0.9800 .
C47A H47A 0.9800 .
C47A H47B 0.9800 .
C47A H47C 0.9800 .
C48A H48A 0.9800 .
C48A H48B 0.9800 .
C48A H48C 0.9800 .
C49A H49A 0.9800 .
C49A H49B 0.9800 .
C49A H49C 0.9800 .
C50A H50A 0.9800 .
C50A H50B 0.9800 .
C50A H50C 0.9800 .
C51A H51A 0.9800 .
C51A H51B 0.9800 .
C51A H51C 0.9800 .
C52A H52A 0.9800 .
C52A H52B 0.9800 .
C52A H52C 0.9800 .
C53A H53A 0.9800 .
C53A H53B 0.9800 .
C53A H53C 0.9800 .
C54A H54A 0.9800 .
C54A H54B 0.9800 .
C54A H54C 0.9800 .
C55A H55A 0.9800 .
C55A H55B 0.9800 .
C55A H55C 0.9800 .
C56A H56A 0.9800 .
C56A H56B 0.9800 .
C56A H56C 0.9800 .
C57A H57A 0.9800 .
C57A H57B 0.9800 .
C57A H57C 0.9800 .
C58A H58A 0.9800 .
C58A H58B 0.9800 .
C58A H58C 0.9800 .
C59A H59A 0.9800 .
C59A H59B 0.9800 .
C59A H59C 0.9800 .
C60A H60A 0.9800 .
C60A H60B 0.9800 .
C60A H60C 0.9800 .
O1B C3B 1.441(15) .
O1B C12B 1.442(15) .
O2B C16B 1.389(16) .
O2B H2B 0.8500 .
O3B C27B 1.426(15) .
O3B C36B 1.479(14) .
O4B C40B 1.385(15) .
O4B H4B 0.8500 .
N1B C13B 1.305(16) .
N1B N2B 1.370(14) .
N2B N3B 1.319(13) .
N3B N4B 1.306(14) .
N4B C13B 1.300(15) .
N5B C37B 1.301(16) .
N5B N6B 1.398(15) .
N6B N7B 1.300(16) .
N7B N8B 1.382(16) .
N8B C37B 1.402(18) .
C1B C41B 1.514(9) .
C1B C2B 1.516(9) .
C1B H1BA 0.9900 .
C1B H1BB 0.9900 .
C2B C3B 1.355(17) .
C2B C7B 1.434(17) .
C3B C4B 1.389(18) .
C4B C5B 1.401(17) .
C4B C14B 1.510(9) .
C5B C6B 1.426(17) .
C5B H5B 0.9500 .
C6B C7B 1.374(17) .
C6B C8B 1.545(9) .
C7B H7B 0.9500 .
C8B C9B 1.510(5) .
C8B C11B 1.511(5) .
C8B C10B 1.514(5) .
C9B H9BA 0.9800 .
C9B H9BB 0.9800 .
C9B H9BC 0.9800 .
C10B H10D 0.9800 .
C10B H10E 0.9800 .
C10B H10F 0.9800 .
C11B H11D 0.9800 .
C11B H11E 0.9800 .
C11B H11F 0.9800 .
C12B C13B 1.498(19) .
C12B H12C 0.9900 .
C12B H12D 0.9900 .
C14B C15B 1.508(9) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C15B C20B 1.402(18) .
C15B C16B 1.425(18) .
C16B C17B 1.383(19) .
C17B C18B 1.381(19) .
C17B C25B 1.521(9) .
C18B C19B 1.397(19) .
C18B H18B 0.9500 .
C19B C20B 1.376(19) .
C19B C21B 1.539(9) .
C20B H20B 0.9500 .
C21B C24B 1.507(5) .
C21B C53B 1.509(5) .
C21B C54B 1.511(5) .
C21B C23B 1.512(5) .
C21B C52B 1.512(5) .
C21B C22B 1.513(5) .
C22B H22D 0.9800 .
C22B H22E 0.9800 .
C22B H22F 0.9800 .
C23B H23D 0.9800 .
C23B H23E 0.9800 .
C23B H23F 0.9800 .
C24B H24D 0.9800 .
C24B H24E 0.9800 .
C24B H24F 0.9800 .
C25B C26B 1.512(9) .
C25B H25C 0.9900 .
C25B H25D 0.9900 .
C26B C27B 1.342(19) .
C26B C31B 1.41(2) .
C27B C28B 1.383(19) .
C28B C29B 1.42(2) .
C28B C38B 1.503(9) .
C29B C30B 1.32(2) .
C29B H29B 0.9500 .
C30B C31B 1.45(2) .
C30B C32B 1.548(10) .
C31B H31B 0.9500 .
C32B C57B 1.506(5) .
C32B C33B 1.508(5) .
C32B C34B 1.510(5) .
C32B C55B 1.511(5) .
C32B C56B 1.514(5) .
C32B C35B 1.516(5) .
C33B H33D 0.9800 .
C33B H33E 0.9800 .
C33B H33F 0.9800 .
C34B H34D 0.9800 .
C34B H34E 0.9800 .
C34B H34F 0.9800 .
C35B H35D 0.9800 .
C35B H35E 0.9800 .
C35B H35F 0.9800 .
C36B C37B 1.459(18) .
C36B H36C 0.9900 .
C36B H36D 0.9900 .
C38B C39B 1.522(9) .
C38B H38C 0.9900 .
C38B H38D 0.9900 .
C39B C44B 1.350(18) .
C39B C40B 1.378(18) .
C40B C41B 1.392(19) .
C41B C42B 1.431(18) .
C42B C43B 1.346(17) .
C42B H42B 0.9500 .
C43B C44B 1.343(18) .
C43B C45B 1.535(9) .
C44B H44B 0.9500 .
C45B C48B 1.509(5) .
C45B C47B 1.510(5) .
C45B C46B 1.511(5) .
C46B H46D 0.9800 .
C46B H46E 0.9800 .
C46B H46F 0.9800 .
C47B H47D 0.9800 .
C47B H47E 0.9800 .
C47B H47F 0.9800 .
C48B H48D 0.9800 .
C48B H48E 0.9800 .
C48B H48F 0.9800 .
C52B H52D 0.9800 .
C52B H52E 0.9800 .
C52B H52F 0.9800 .
C53B H53D 0.9800 .
C53B H53E 0.9800 .
C53B H53F 0.9800 .
C54B H54D 0.9800 .
C54B H54E 0.9800 .
C54B H54F 0.9800 .
C55B H55D 0.9800 .
C55B H55E 0.9800 .
C55B H55F 0.9800 .
C56B H56D 0.9800 .
C56B H56E 0.9800 .
C56B H56F 0.9800 .
C57B H57D 0.9800 .
C57B H57E 0.9800 .
C57B H57F 0.9800 .
O1C C12C 1.409(13) .
O1C C3C 1.456(15) .
O2C C16C 1.415(15) .
O2C H2C 0.8500 .
O3C C27C 1.426(15) .
O3C C36C 1.477(14) .
O4C C40C 1.378(16) .
O4C H4C 0.8500 .
N1C C13C 1.288(15) .
N1C N2C 1.321(13) .
N2C N3C 1.294(14) .
N3C N4C 1.374(13) .
N4C C13C 1.378(15) .
N5C C37C 1.309(15) .
N5C N6C 1.323(14) .
N6C N7C 1.306(15) .
N7C N8C 1.357(15) .
N8C C37C 1.405(16) .
C1C C2C 1.510(9) .
C1C C41C 1.522(9) .
C1C H1CA 0.9900 .
C1C H1CB 0.9900 .
C2C C3C 1.398(17) .
C2C C7C 1.440(18) .
C3C C4C 1.346(17) .
C4C C5C 1.425(17) .
C4C C14C 1.523(9) .
C5C C6C 1.347(16) .
C5C H5C 0.9500 .
C6C C7C 1.392(17) .
C6C C8C 1.534(9) .
C7C H7C 0.9500 .
C8C C9C 1.509(5) .
C8C C10C 1.511(5) .
C8C C11C 1.512(5) .
C9C H9CA 0.9800 .
C9C H9CB 0.9800 .
C9C H9CC 0.9800 .
C10C H10G 0.9800 .
C10C H10H 0.9800 .
C10C H10I 0.9800 .
C11C H11G 0.9800 .
C11C H11H 0.9800 .
C11C H11I 0.9800 .
C12C C13C 1.539(18) .
C12C H12E 0.9900 .
C12C H12F 0.9900 .
C14C C15C 1.514(9) .
C14C H14E 0.9900 .
C14C H14F 0.9900 .
C15C C20C 1.372(17) .
C15C C16C 1.440(17) .
C16C C17C 1.301(16) .
C17C C18C 1.402(18) .
C17C C25C 1.523(9) .
C18C C19C 1.430(18) .
C18C H18C 0.9500 .
C19C C20C 1.375(18) .
C19C C21C 1.535(9) .
C20C H20C 0.9500 .
C21C C52C 1.506(5) .
C21C C54C 1.508(5) .
C21C C23C 1.508(5) .
C21C C22C 1.509(5) .
C21C C24C 1.514(5) .
C21C C53C 1.516(5) .
C22C H22G 0.9800 .
C22C H22H 0.9800 .
C22C H22I 0.9800 .
C23C H23G 0.9800 .
C23C H23H 0.9800 .
C23C H23I 0.9800 .
C24C H24G 0.9800 .
C24C H24H 0.9800 .
C24C H24I 0.9800 .
C25C C26C 1.519(9) .
C25C H25E 0.9900 .
C25C H25F 0.9900 .
C26C C27C 1.304(17) .
C26C C31C 1.408(18) .
C27C C28C 1.488(18) .
C28C C29C 1.423(18) .
C28C C38C 1.490(9) .
C29C C30C 1.307(17) .
C29C H29C 0.9500 .
C30C C31C 1.442(18) .
C30C C32C 1.559(9) .
C31C H31C 0.9500 .
C32C C56C 1.510(5) .
C32C C57C 1.510(5) .
C32C C33C 1.510(5) .
C32C C35C 1.512(5) .
C32C C34C 1.513(5) .
C32C C55C 1.513(5) .
C33C H33G 0.9800 .
C33C H33H 0.9800 .
C33C H33I 0.9800 .
C34C H34G 0.9800 .
C34C H34H 0.9800 .
C34C H34I 0.9800 .
C35C H35G 0.9800 .
C35C H35H 0.9800 .
C35C H35I 0.9800 .
C36C C37C 1.444(17) .
C36C H36E 0.9900 .
C36C H36F 0.9900 .
C38C C39C 1.511(9) .
C38C H38E 0.9900 .
C38C H38F 0.9900 .
C39C C40C 1.412(19) .
C39C C44C 1.429(18) .
C40C C41C 1.378(18) .
C41C C42C 1.421(17) .
C42C C43C 1.440(18) .
C42C H42C 0.9500 .
C43C C44C 1.277(17) .
C43C C45C 1.532(9) .
C44C H44C 0.9500 .
C45C C46C 1.503(5) .
C45C C59C 1.506(5) .
C45C C60C 1.509(5) .
C45C C47C 1.512(5) .
C45C C58C 1.517(5) .
C45C C48C 1.519(5) .
C46C H46G 0.9800 .
C46C H46H 0.9800 .
C46C H46I 0.9800 .
C47C H47G 0.9800 .
C47C H47H 0.9800 .
C47C H47I 0.9800 .
C48C H48G 0.9800 .
C48C H48H 0.9800 .
C48C H48I 0.9800 .
C52C H52G 0.9800 .
C52C H52H 0.9800 .
C52C H52I 0.9800 .
C53C H53G 0.9800 .
C53C H53H 0.9800 .
C53C H53I 0.9800 .
C54C H54G 0.9800 .
C54C H54H 0.9800 .
C54C H54I 0.9800 .
C55C H55G 0.9800 .
C55C H55H 0.9800 .
C55C H55I 0.9800 .
C56C H56G 0.9800 .
C56C H56H 0.9800 .
C56C H56I 0.9800 .
C57C H57G 0.9800 .
C57C H57H 0.9800 .
C57C H57I 0.9800 .
C58C H58D 0.9800 .
C58C H58E 0.9800 .
C58C H58F 0.9800 .
C59C H59D 0.9800 .
C59C H59E 0.9800 .
C59C H59F 0.9800 .
C60C H60D 0.9800 .
C60C H60E 0.9800 .
C60C H60F 0.9800 .
O1D C3D 1.422(16) .
O1D C12D 1.497(14) .
O2D C16D 1.376(18) .
O2D H2D 0.8500 .
O3D C36D 1.422(19) .
O3D C27D 1.45(2) .
O4D C40D 1.436(18) .
O4D H4D 0.8500 .
N1D C13D 1.271(15) .
N1D N2D 1.391(16) .
N2D N3D 1.351(16) .
N3D N4D 1.327(16) .
N4D C13D 1.353(17) .
N5D N6D 1.350(16) .
N5D C37D 1.371(18) .
N6D N7D 1.342(17) .
N7D N8D 1.321(15) .
N8D C37D 1.338(17) .
C1D C2D 1.510(9) .
C1D C41D 1.514(9) .
C1D H1DA 0.9900 .
C1D H1DB 0.9900 .
C2D C3D 1.380(18) .
C2D C7D 1.462(19) .
C3D C4D 1.244(16) .
C4D C5D 1.52(2) .
C4D C14D 1.537(9) .
C5D C6D 1.416(19) .
C5D H5D 0.9500 .
C6D C7D 1.345(19) .
C6D C8D 1.536(9) .
C7D H7D 0.9500 .
C8D C51D 1.504(5) .
C8D C11D 1.505(5) .
C8D C50D 1.504(5) .
C8D C10D 1.508(5) .
C8D C9D 1.515(5) .
C8D C49D 1.518(5) .
C9D H9DA 0.9800 .
C9D H9DB 0.9800 .
C9D H9DC 0.9800 .
C10D H10J 0.9800 .
C10D H10K 0.9800 .
C10D H10L 0.9800 .
C11D H11J 0.9800 .
C11D H11K 0.9800 .
C11D H11L 0.9800 .
C12D C13D 1.51(2) .
C12D H12G 0.9900 .
C12D H12H 0.9900 .
C14D C15D 1.526(9) .
C14D H14G 0.9900 .
C14D H14H 0.9900 .
C15D C16D 1.357(19) .
C15D C20D 1.383(19) .
C16D C17D 1.44(2) .
C17D C18D 1.43(2) .
C17D C25D 1.503(9) .
C18D C19D 1.26(2) .
C18D H18D 0.9500 .
C19D C20D 1.448(19) .
C19D C21D 1.540(10) .
C20D H20D 0.9500 .
C21D C53D 1.509(5) .
C21D C23D 1.509(5) .
C21D C22D 1.511(5) .
C21D C54D 1.511(5) .
C21D C52D 1.513(5) .
C21D C24D 1.516(5) .
C22D H22J 0.9800 .
C22D H22K 0.9800 .
C22D H22L 0.9800 .
C23D H23J 0.9800 .
C23D H23K 0.9800 .
C23D H23L 0.9800 .
C24D H24J 0.9800 .
C24D H24K 0.9800 .
C24D H24L 0.9800 .
C25D C26D 1.504(9) .
C25D H25G 0.9900 .
C25D H25H 0.9900 .
C26D C27D 1.36(2) .
C26D C31D 1.49(2) .
C27D C28D 1.38(2) .
C28D C29D 1.46(2) .
C28D C38D 1.515(10) .
C29D C30D 1.45(2) .
C29D H29D 0.9500 .
C30D C31D 1.44(2) .
C30D C32D 1.562(10) .
C31D H31D 0.9500 .
C32D C55D 1.510(5) .
C32D C34D 1.510(5) .
C32D C35D 1.510(5) .
C32D C56D 1.511(5) .
C32D C57D 1.513(5) .
C32D C33D 1.515(5) .
C33D H33J 0.9800 .
C33D H33K 0.9800 .
C33D H33L 0.9800 .
C34D H34J 0.9800 .
C34D H34K 0.9800 .
C34D H34L 0.9800 .
C35D H35J 0.9800 .
C35D H35K 0.9800 .
C35D H35L 0.9800 .
C36D C37D 1.52(2) .
C36D H36G 0.9900 .
C36D H36H 0.9900 .
C38D C39D 1.520(9) .
C38D H38G 0.9900 .
C38D H38H 0.9900 .
C39D C40D 1.37(2) .
C39D C44D 1.43(2) .
C40D C41D 1.42(2) .
C41D C42D 1.372(19) .
C42D C43D 1.391(19) .
C42D H42D 0.9500 .
C43D C44D 1.38(2) .
C43D C45D 1.545(9) .
C44D H44D 0.9500 .
C45D C47D 1.506(5) .
C45D C58D 1.513(5) .
C45D C46D 1.509(5) .
C45D C48D 1.517(5) .
C45D C59D 1.510(5) .
C45D C60D 1.509(5) .
C46D H46J 0.9800 .
C46D H46K 0.9800 .
C46D H46L 0.9800 .
C47D H47J 0.9800 .
C47D H47K 0.9800 .
C47D H47L 0.9800 .
C48D H48J 0.9800 .
C48D H48K 0.9800 .
C48D H48L 0.9800 .
C49D H49D 0.9800 .
C49D H49E 0.9800 .
C49D H49F 0.9800 .
C50D H50D 0.9800 .
C50D H50E 0.9800 .
C50D H50F 0.9800 .
C51D H51D 0.9800 .
C51D H51E 0.9800 .
C51D H51F 0.9800 .
C52D H52J 0.9800 .
C52D H52K 0.9800 .
C52D H52L 0.9800 .
C53D H53J 0.9800 .
C53D H53K 0.9800 .
C53D H53L 0.9800 .
C54D H54J 0.9800 .
C54D H54K 0.9800 .
C54D H54L 0.9800 .
C55D H55J 0.9800 .
C55D H55K 0.9800 .
C55D H55L 0.9800 .
C56D H56J 0.9800 .
C56D H56K 0.9800 .
C56D H56L 0.9800 .
C57D H57J 0.9800 .
C57D H57K 0.9800 .
C57D H57L 0.9800 .
C58D H58G 0.9800 .
C58D H58H 0.9800 .
C58D H58I 0.9800 .
C59D H59G 0.9800 .
C59D H59H 0.9800 .
C59D H59I 0.9800 .
C60D H60G 0.9800 .
C60D H60H 0.9800 .
C60D H60I 0.9800 .
O11 C11 1.198(5) .
O12 C11 1.343(5) .
O12 C13 1.456(5) .
C11 C12 1.491(5) .
C12 H12I 0.9800 .
C12 H12J 0.9800 .
C12 H12K 0.9800 .
C13 C14 1.507(5) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14I 0.9800 .
C14 H14J 0.9800 .
C14 H14K 0.9800 .
O21 C21 1.198(5) .
O22 C21 1.340(5) .
O22 C23 1.446(5) .
C21 C22 1.497(5) .
C22 H22M 0.9800 .
C22 H22N 0.9800 .
C22 H22O 0.9800 .
C23 C24 1.507(5) .
C23 H23N 0.9900 .
C23 H23M 0.9900 .
C24 H24M 0.9800 .
C24 H24N 0.9800 .
C24 H24O 0.9800 .
O31 C31 1.205(5) .
O32 C31 1.344(5) .
O32 C33 1.449(5) .
C31 C32 1.495(5) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.502(5) .
C33 H33M 0.9900 .
C33 H33N 0.9900 .
C34 H34M 0.9800 .
C34 H34N 0.9800 .
C34 H34O 0.9800 .
O41 C41 1.201(5) .
O42 C41 1.345(5) .
O42 C43 1.452(5) .
C41 C42 1.496(5) .
C42 H42E 0.9800 .
C42 H42F 0.9800 .
C42 H42G 0.9800 .
C43 C44 1.510(5) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44E 0.9800 .
C44 H44F 0.9800 .
C44 H44G 0.9800 .
O111 C111 1.420(5) .
O111 H111 0.8500 .
C111 C112 1.501(5) .
C111 H11M 0.9900 .
C111 H11N 0.9900 .
C112 H11O 0.9800 .
C112 H11P 0.9800 .
C112 H11Q 0.9800 .
O211 C211 1.418(5) .
O211 H211 0.8500 .
C211 C212 1.509(5) .
C211 H21A 0.9900 .
C211 H21B 0.9900 .
C212 H21C 0.9800 .
C212 H21D 0.9800 .
C212 H21E 0.9800 .
O311 C311 1.424(5) .
O311 H311 0.8500 .
C311 C312 1.500(5) .
C311 H31E 0.9900 .
C311 H31F 0.9900 .
C312 H31G 0.9800 .
C312 H31H 0.9800 .
C312 H31I 0.9800 .
O411 C411 1.419(5) .
O411 H411 0.8500 .
C411 C412 1.498(5) .
C411 H41A 0.9900 .
C411 H41B 0.9900 .
C412 H41C 0.9800 .
C412 H41D 0.9800 .
C412 H41E 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O02 H02 N8A 0.85 2.55 3.333(18) 154.5 .
O03 H03 N8A 0.85 2.29 3.101(16) 160.2 .
O04 H04 N8B 0.85 2.42 3.237(14) 162.2 3_665
O05 H05 N7B 0.85 2.09 2.908(16) 161.7 3_665
O05 H05 N6B 0.85 2.44 3.264(15) 163.8 3_665
O06 H06 N7C 0.85 2.06 2.886(15) 162.4 .
O06 H06 N6C 0.85 2.45 3.269(14) 162.3 .
O07 H07 N8C 0.85 2.39 3.202(13) 160.4 .
O08 H08 N8D 0.85 2.26 3.082(16) 163.8 3_665
O12W H12X O4A 0.85 2.20 2.944(18) 146.1 .
O12W H12X N1A 0.85 2.30 2.89(2) 126.1 .
O31W H31X O2A 0.85 1.90 2.724(13) 164.1 .
O31W H31Y N8B 0.85 1.88 2.726(16) 173.9 3_665
O32W H32X O2B 0.85 1.91 2.748(13) 170.4 .
O32W H32Y N7A 0.85 1.91 2.766(18) 178.0 2_655
O51W H51X O111 0.85 1.91 2.713(12) 156.7 .
O51W H51Y N6C 0.85 1.91 2.715(15) 157.6 .
O52W H52X O211 0.85 1.86 2.645(12) 152.2 .
O52W H52Y N6B 0.85 1.88 2.726(17) 173.3 .
O71W H71X O2C 0.85 1.93 2.750(12) 160.7 .
O71W H71Y N7D 0.85 1.82 2.669(16) 172.3 3_665
O72W H72X O2D 0.85 1.90 2.727(13) 162.9 .
O72W H72Y N8C 0.85 1.89 2.731(16) 171.5 2_655
O91W H91X O02W 0.85 1.87 2.66(3) 154.7 .
O91W H91Y O02W 0.85 2.18 2.99(3) 158.7 17_554
O92W H92X O4D 0.85 2.33 2.97(2) 132.9 .
O92W H92X N1D 0.85 2.42 3.04(2) 130.6 .
O2A H2A O3A 0.85 1.79 2.643(16) 175.7 .
O4A H4A O1A 0.85 1.99 2.828(16) 170.6 .
O2B H2B O1B 0.85 1.92 2.768(14) 175.7 .
O4B H4B O3B 0.85 1.93 2.775(15) 177.7 .
O2C H2C O1C 0.85 1.90 2.751(13) 174.0 .
O4C H4C N5C 0.85 2.21 2.790(15) 125.7 .
O4C H4C O3C 0.85 2.32 3.130(14) 159.6 .
O2D H2D O3D 0.85 1.79 2.637(17) 178.7 .
O4D H4D O1D 0.85 1.98 2.823(15) 169.7 .
O4D H4D N1D 0.85 2.49 2.925(15) 112.8 .
O111 H111 O4C 0.85 2.24 3.058(17) 160.6 .
O211 H211 O311 0.85 1.90 2.685(18) 153.7 .
O311 H311 N5B 0.85 1.95 2.75(2) 156.6 .
O411 H411 N5A 0.85 1.96 2.79(3) 163.6 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.008 0.040 -0.001 66225 11112 ' '
2 0.000 0.000 0.250 12 4 ' '
3 0.000 0.000 0.750 12 4 ' '
4 0.000 0.391 0.750 7 0 ' '
5 0.000 0.609 0.250 7 0 ' '
6 0.064 0.469 0.026 32 8 ' '
7 0.064 0.596 0.526 32 8 ' '
8 0.071 0.269 0.359 33 8 ' '
9 0.071 0.802 0.859 33 8 ' '
10 0.058 0.333 0.083 7 0 ' '
11 0.058 0.724 0.583 7 0 ' '
12 0.135 0.398 0.807 34 8 ' '
13 0.135 0.738 0.307 34 8 ' '
14 0.198 0.269 0.859 33 7 ' '
15 0.198 0.929 0.359 33 8 ' '
16 0.262 0.398 0.307 34 8 ' '
17 0.262 0.864 0.807 34 7 ' '
18 0.269 0.071 0.141 33 7 ' '
19 0.269 0.198 0.641 33 7 ' '
20 0.276 0.333 0.583 7 0 ' '
21 0.276 0.942 0.083 7 0 ' '
22 0.333 0.667 0.417 11 4 ' '
23 0.333 0.667 0.917 11 4 ' '
24 0.333 0.058 0.417 7 0 ' '
25 0.333 0.276 0.917 7 0 ' '
26 0.398 0.135 0.693 34 8 ' '
27 0.398 0.262 0.193 34 8 ' '
28 0.404 0.469 0.526 32 8 ' '
29 0.404 0.936 0.026 32 8 ' '
30 0.391 0.000 0.750 7 0 ' '
31 0.391 0.391 0.250 7 0 ' '
32 0.469 0.064 0.474 32 8 ' '
33 0.469 0.404 0.974 32 8 ' '
34 0.531 0.596 0.026 32 8 ' '
35 0.531 0.935 0.526 32 7 ' '
36 0.595 0.064 0.974 32 7 ' '
37 0.596 0.531 0.474 32 7 ' '
38 0.602 0.738 0.807 34 7 ' '
39 0.602 0.865 0.307 34 7 ' '
40 0.609 0.000 0.250 7 0 ' '
41 0.609 0.609 0.750 7 0 ' '
42 0.667 0.333 0.083 11 4 ' '
43 0.667 0.333 0.583 11 4 ' '
44 0.667 0.724 0.083 7 0 ' '
45 0.667 0.942 0.583 7 0 ' '
46 0.731 0.802 0.359 33 8 ' '
47 0.731 0.929 0.859 33 8 ' '
48 0.738 0.135 0.193 34 8 ' '
49 0.738 0.602 0.693 34 8 ' '
50 0.724 0.058 0.917 7 0 ' '
51 0.724 0.667 0.417 7 0 ' '
52 0.802 0.071 0.641 33 8 ' '
53 0.802 0.731 0.141 33 8 ' '
54 0.865 0.262 0.693 34 8 ' '
55 0.864 0.602 0.193 34 7 ' '
56 0.929 0.198 0.141 33 7 ' '
57 0.929 0.731 0.641 33 7 ' '
58 0.935 0.404 0.474 32 7 ' '
59 0.936 0.531 0.974 32 7 ' '
60 0.942 0.276 0.417 7 0 ' '
61 0.942 0.667 0.917 7 0 ' '
