#------------------------------------------------------------------------------
#$Date: 2024-05-03 03:08:44 +0200 (Fri 03 de May de 2024) $
#$Revision: 291472 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/85/7248578.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_7248578
loop_
_publ_author_name
'Rogacz, Katarzyna'
'Magott, Michał'
'Baś, Sebastian'
'Foltyn, Magdalena'
'Rams, Michał'
'Pinkowicz, Dawid'
_publ_section_title
;
 A photochromic trinuclear dysprosium(iii) single-molecule magnet with two
 distinct relaxation processes
;
_journal_issue                   21
_journal_name_full               'RSC Advances'
_journal_page_first              14515
_journal_page_last               14522
_journal_paper_doi               10.1039/D4RA01645A
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C205 H287 Dy3 F12 N4 O9 S4'
_chemical_formula_weight         3795.11
_chemical_properties_physical
'Air-sensitive,Moisture-sensitive,Light-sensitive,undergoes desolvation'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2024-04-11 deposited with the CCDC.	2024-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.5160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3029(5)
_cell_length_b                   24.7870(9)
_cell_length_c                   55.5667(17)
_cell_measurement_reflns_used    6695
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      19.9300
_cell_measurement_theta_min      2.1866
_cell_volume                     19608.6(12)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1365)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 Venture Photon III'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1402
_diffrn_reflns_av_unetI/netI     0.1666
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            117098
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.91
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7948
_exptl_crystal_preparation       'Magnetic properties,photochromic'
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.601
_refine_diff_density_min         -1.028
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2287
_refine_ls_number_reflns         34050
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1542
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0575P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1578
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17895
_reflns_number_total             34050
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra01645a2.cif
_cod_data_source_block           DP_IW011_4_DyBHT3dtepy_100
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7248578
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F F4 0.8004(3) 0.5324(2) 0.52478(8) 0.0432(13) Uani d . . . 1.000000 . .
C C4 0.5761(7) 0.6909(3) 0.62702(14) 0.037(2) Uani d . . . 1.000000 . .
H H4 0.631515 0.686710 0.619053 0.045000 Uiso calc U . R 1.000000 . .
C C4A 0.8635(12) 0.4423(7) 0.8506(3) 0.172(5) Uani d U . D 1.000000 . .
H H4AA 0.815325 0.431053 0.837555 0.206000 Uiso calc U . R 1.000000 . .
H H4AB 0.849869 0.424456 0.865807 0.206000 Uiso calc U . R 1.000000 . .
C C4B 0.7263(14) 0.4470(8) 1.1962(5) 0.238(7) Uani d U . D 1.000000 . .
H H4BA 0.675969 0.432302 1.205332 0.286000 Uiso calc U . R 1.000000 . .
H H4BB 0.705977 0.443599 1.178675 0.286000 Uiso calc U . R 1.000000 . .
C C4C 0.7090(12) 0.5211(6) 1.0126(3) 0.163(4) Uani d U . D 1.000000 . .
H H4CA 0.706156 0.560984 1.011811 0.195000 Uiso calc U . R 1.000000 . .
H H4CB 0.775538 0.510765 1.011890 0.195000 Uiso calc U . R 1.000000 . .
F F5 0.7436(3) 0.5975(2) 0.55721(8) 0.0436(13) Uani d . . . 1.000000 . .
C C5 0.5837(7) 0.7112(3) 0.65063(15) 0.039(2) Uani d . . . 1.000000 . .
H H5 0.644129 0.719506 0.658357 0.047000 Uiso calc U . R 1.000000 . .
C C5A 0.9664(11) 0.4262(7) 0.8438(3) 0.168(7) Uani d U . D 1.000000 . .
H H5AA 0.967709 0.387692 0.839856 0.252000 Uiso calc U . R 1.000000 . .
H H5AB 1.012433 0.433590 0.857665 0.252000 Uiso calc U . R 1.000000 . .
H H5AC 0.981843 0.447424 0.829891 0.252000 Uiso calc U . R 1.000000 . .
C C5B 0.7435(14) 0.5036(8) 1.2025(4) 0.236(8) Uani d U . D 1.000000 . .
H H5BA 0.810216 0.511840 1.201806 0.354000 Uiso calc U . R 1.000000 . .
H H5BB 0.726190 0.510289 1.218845 0.354000 Uiso calc U . R 1.000000 . .
H H5BC 0.705635 0.526641 1.190977 0.354000 Uiso calc U . R 1.000000 . .
C C5C 0.6807(11) 0.5040(6) 1.0375(3) 0.163(5) Uani d U . D 1.000000 . .
H H5CA 0.623279 0.523078 1.040775 0.244000 Uiso calc U . R 1.000000 . .
H H5CB 0.731379 0.513072 1.049965 0.244000 Uiso calc U . R 1.000000 . .
H H5CC 0.669443 0.465028 1.037554 0.244000 Uiso calc U . R 1.000000 . .
F F6 0.6569(3) 0.52883(19) 0.56356(8) 0.0448(13) Uani d . . . 1.000000 . .
C C6 0.4860(6) 0.6525(3) 0.59105(15) 0.033(2) Uani d . . . 1.000000 . .
F F7 0.3684(4) 0.6819(3) 0.92385(10) 0.0740(19) Uani d . . . 1.000000 . .
C C7 0.5555(6) 0.6421(3) 0.57711(14) 0.032(2) Uani d . . . 1.000000 . .
H H7 0.619383 0.650583 0.581896 0.038000 Uiso calc U . R 1.000000 . .
F F8 0.4645(4) 0.6207(3) 0.93982(9) 0.075(2) Uani d . . . 1.000000 . .
C C8 0.5256(6) 0.6174(3) 0.55462(14) 0.031(2) Uani d . . . 1.000000 . .
F F9 0.3020(4) 0.5995(2) 0.89982(9) 0.0644(17) Uani d . . . 1.000000 . .
C C9 0.4305(6) 0.6086(3) 0.55214(14) 0.034(2) Uani d . . . 1.000000 . .
F F10 0.4342(4) 0.5562(2) 0.90425(10) 0.0652(17) Uani d . . . 1.000000 . .
C C10 0.5899(6) 0.5980(3) 0.53693(15) 0.030(2) Uani d . . . 1.000000 . .
F F11 0.3562(3) 0.6566(2) 0.86469(9) 0.0602(16) Uani d . . . 1.000000 . .
O O11 0.5253(4) 0.8370(2) 0.70492(12) 0.0564(19) Uani d . . . 1.000000 . .
C C11 0.6735(6) 0.5656(3) 0.54662(15) 0.032(2) Uani d . . . 1.000000 . .
Dy Dy1 0.53036(3) 0.75262(2) 0.70614(2) 0.03676(13) Uani d . . . 1.000000 . .
S S1 0.43364(18) 0.72085(9) 0.47986(4) 0.0421(6) Uani d . . . 1.000000 . .
F F1 0.6383(4) 0.5449(2) 0.48361(8) 0.0547(15) Uani d . . . 1.000000 . .
C C1 0.4237(8) 0.7073(3) 0.65102(16) 0.048(3) Uani d . . . 1.000000 . .
H H1 0.368952 0.713327 0.659058 0.057000 Uiso calc U . R 1.000000 . .
C C1A 0.7281(11) 0.5151(6) 0.8780(3) 0.145(6) Uani d U . D 1.000000 . .
H H1AA 0.666405 0.532030 0.878602 0.217000 Uiso calc U . R 1.000000 . .
H H1AB 0.771313 0.528619 0.891429 0.217000 Uiso calc U . R 1.000000 . .
H H1AC 0.721888 0.475892 0.879441 0.217000 Uiso calc U . R 1.000000 . .
C C1B 0.7551(12) 0.3154(8) 1.1950(4) 0.203(8) Uani d U . D 1.000000 . .
H H1BA 0.700220 0.309584 1.183331 0.305000 Uiso calc U . R 1.000000 . .
H H1BB 0.735211 0.316566 1.211388 0.305000 Uiso calc U . R 1.000000 . .
H H1BC 0.799882 0.285789 1.193846 0.305000 Uiso calc U . R 1.000000 . .
C C1C 0.6179(11) 0.5006(6) 0.9458(3) 0.167(5) Uani d U . D 1.000000 . .
H H1CA 0.639608 0.514214 0.930739 0.250000 Uiso calc U . R 1.000000 . .
H H1CB 0.552842 0.512106 0.946878 0.250000 Uiso calc U . R 1.000000 . .
H H1CC 0.621034 0.461114 0.945955 0.250000 Uiso calc U . R 1.000000 . .
F F12 0.4443(4) 0.5868(2) 0.86114(9) 0.0574(15) Uani d . . . 1.000000 . .
O O12 0.3947(4) 0.7172(2) 0.70896(10) 0.0411(16) Uani d . . . 1.000000 . .
C C12 0.7077(5) 0.5382(3) 0.52410(15) 0.029(2) Uani d . . . 1.000000 . .
N N14 0.5081(6) 0.7191(3) 0.66260(12) 0.044(2) Uani d . . . 1.000000 . .
C C14 0.5857(6) 0.6038(3) 0.51334(14) 0.027(2) Uani d . . . 1.000000 . .
C C16 0.5119(6) 0.6927(3) 0.50126(14) 0.036(2) Uani d . . . 1.000000 . .
C C17 0.5640(7) 0.7272(3) 0.52036(15) 0.051(3) Uani d . . . 1.000000 . .
H H17A 0.622485 0.709194 0.526502 0.077000 Uiso calc U . R 1.000000 . .
H H17B 0.524854 0.732908 0.533670 0.077000 Uiso calc U . R 1.000000 . .
H H17C 0.578733 0.762161 0.513356 0.077000 Uiso calc U . R 1.000000 . .
C C18 0.3713(6) 0.5847(4) 0.53137(15) 0.042(2) Uani d . . . 1.000000 . .
H H18A 0.350615 0.613216 0.519860 0.063000 Uiso calc U . R 1.000000 . .
H H18B 0.316380 0.567227 0.537225 0.063000 Uiso calc U . R 1.000000 . .
H H18C 0.408030 0.557903 0.523345 0.063000 Uiso calc U . R 1.000000 . .
C C19 0.4648(5) 0.6205(3) 0.47667(13) 0.029(2) Uani d . . . 1.000000 . .
H H19 0.463949 0.584164 0.471179 0.035000 Uiso calc U . R 1.000000 . .
C C019 -0.1841(6) 0.6607(3) 0.35052(14) 0.035(2) Uani d . . . 1.000000 . .
H H01A -0.182687 0.666453 0.333105 0.053000 Uiso calc U . R 1.000000 . .
H H01B -0.122718 0.669939 0.358898 0.053000 Uiso calc U . R 1.000000 . .
H H01C -0.232556 0.683650 0.356515 0.053000 Uiso calc U . R 1.000000 . .
C C20 0.4113(6) 0.6599(3) 0.46527(13) 0.029(2) Uani d . . . 1.000000 . .
Dy Dy2 1.02765(3) 0.69489(2) 1.04652(2) 0.02933(11) Uani d . . . 1.000000 . .
S S2 0.37921(16) 0.63076(9) 0.57702(4) 0.0386(6) Uani d . . . 1.000000 . .
F F2 0.7319(4) 0.6094(2) 0.49686(9) 0.0523(15) Uani d . . . 1.000000 . .
C C2 0.4142(7) 0.6869(3) 0.62785(15) 0.043(2) Uani d . . . 1.000000 . .
H H2 0.353020 0.679483 0.620372 0.052000 Uiso calc U . R 1.000000 . .
C C2A 0.7647(12) 0.5282(7) 0.8551(3) 0.162(5) Uani d U . D 1.000000 . .
H H2AA 0.771864 0.567784 0.853797 0.195000 Uiso calc U . R 1.000000 . .
H H2AB 0.719766 0.515973 0.841573 0.195000 Uiso calc U . R 1.000000 . .
C C2C 0.6790(12) 0.5225(6) 0.9668(3) 0.163(4) Uani d U . D 1.000000 . .
H H2CA 0.745367 0.514105 0.964771 0.195000 Uiso calc U . R 1.000000 . .
H H2CB 0.672355 0.562282 0.967193 0.195000 Uiso calc U . R 1.000000 . .
O O21 1.0421(4) 0.7673(2) 1.06490(9) 0.0327(14) Uani d . . . 1.000000 . .
C C21 0.2096(5) 0.6920(3) 0.41930(13) 0.0273(19) Uani d . . . 1.000000 . .
H H21 0.167175 0.721065 0.415785 0.033000 Uiso calc U . R 1.000000 . .
O O22 0.9339(4) 0.6337(2) 1.05463(10) 0.0336(14) Uani d . . . 1.000000 . .
C C22 0.2770(6) 0.6973(3) 0.43847(14) 0.033(2) Uani d . . . 1.000000 . .
H H22 0.280829 0.729718 0.447635 0.040000 Uiso calc U . R 1.000000 . .
O O23 1.1593(4) 0.6796(2) 1.03432(9) 0.0285(13) Uani d . . . 1.000000 . .
C C23 0.3391(5) 0.6560(3) 0.44448(13) 0.0252(19) Uani d . . . 1.000000 . .
N N24 0.9098(4) 0.7133(3) 1.01150(12) 0.0318(17) Uani d . . . 1.000000 . .
C C24 0.3315(6) 0.6105(3) 0.42996(13) 0.030(2) Uani d . . . 1.000000 . .
H H24 0.373616 0.581141 0.433115 0.036000 Uiso calc U . R 1.000000 . .
C C25 0.2619(5) 0.6079(3) 0.41083(14) 0.027(2) Uani d . . . 1.000000 . .
H H25 0.257677 0.576259 0.401165 0.033000 Uiso calc U . R 1.000000 . .
C C26 0.4917(7) 0.7170(3) 0.76351(16) 0.044(2) Uani d . . . 1.000000 . .
H H26 0.430412 0.713331 0.755404 0.053000 Uiso calc U . R 1.000000 . .
C C27 0.5027(7) 0.7082(3) 0.78801(15) 0.036(2) Uani d . . . 1.000000 . .
H H27 0.449951 0.699091 0.796353 0.043000 Uiso calc U . R 1.000000 . .
C C28 0.5901(7) 0.7125(3) 0.80044(15) 0.038(2) Uani d . . . 1.000000 . .
C C29 0.6646(7) 0.7258(3) 0.78715(17) 0.046(3) Uani d . . . 1.000000 . .
H H29 0.726390 0.729284 0.794949 0.055000 Uiso calc U . R 1.000000 . .
C C30 0.6478(8) 0.7340(4) 0.76265(17) 0.048(3) Uani d . . . 1.000000 . .
H H30 0.699632 0.742709 0.753891 0.058000 Uiso calc U . R 1.000000 . .
C C02B -0.1414(6) 0.5619(3) 0.34381(14) 0.039(2) Uani d . . . 1.000000 . .
H H02A -0.162587 0.524913 0.346365 0.058000 Uiso calc U . R 1.000000 . .
H H02B -0.076983 0.566267 0.351334 0.058000 Uiso calc U . R 1.000000 . .
H H02C -0.143059 0.569049 0.326432 0.058000 Uiso calc U . R 1.000000 . .
C C02V 0.1495(6) 0.8020(3) 0.37843(15) 0.041(2) Uani d . . . 1.000000 . .
H H02D 0.162245 0.764818 0.373783 0.062000 Uiso calc U . R 1.000000 . .
H H02E 0.175947 0.808300 0.395120 0.062000 Uiso calc U . R 1.000000 . .
H H02F 0.178268 0.827007 0.367620 0.062000 Uiso calc U . R 1.000000 . .
O O13 0.6718(5) 0.7246(2) 0.70525(10) 0.0424(16) Uani d . . . 1.000000 . .
C C13 0.6648(6) 0.5757(3) 0.50344(15) 0.036(2) Uani d . . . 1.000000 . .
Dy Dy3 0.07724(3) 0.63461(2) 0.37064(2) 0.02491(11) Uani d . . . 1.000000 . .
S S3 0.71461(16) 0.69477(10) 0.84194(4) 0.0426(6) Uani d . . . 1.000000 . .
F F3 0.6700(3) 0.48864(18) 0.52173(8) 0.0425(13) Uani d . . . 1.000000 . .
C C3 0.4917(7) 0.6769(3) 0.61501(15) 0.036(2) Uani d . . . 1.000000 . .
C C3A 0.8632(13) 0.5000(7) 0.8534(3) 0.169(5) Uani d U . D 1.000000 . .
H H3AA 0.891921 0.515980 0.839496 0.203000 Uiso calc U . R 1.000000 . .
H H3AB 0.904408 0.509122 0.868150 0.203000 Uiso calc U . R 1.000000 . .
C C3B 0.8115(14) 0.4177(9) 1.2020(4) 0.238(7) Uani d U . D 1.000000 . .
H H3BA 0.823588 0.412921 1.219700 0.285000 Uiso calc U . R 1.000000 . .
H H3BB 0.865232 0.437142 1.196086 0.285000 Uiso calc U . R 1.000000 . .
C C3C 0.6547(12) 0.4998(6) 0.9903(3) 0.162(4) Uani d U . D 1.000000 . .
H H3CA 0.663662 0.460209 0.989887 0.195000 Uiso calc U . R 1.000000 . .
H H3CB 0.587154 0.506511 0.991639 0.195000 Uiso calc U . R 1.000000 . .
N N15 0.5619(6) 0.7304(3) 0.75029(13) 0.041(2) Uani d . . . 1.000000 . .
C C15 0.5218(6) 0.6381(3) 0.49740(14) 0.030(2) Uani d . . . 1.000000 . .
O O31 0.0502(4) 0.7081(2) 0.35342(9) 0.0294(13) Uani d . . . 1.000000 . .
C C31 0.6044(6) 0.7007(3) 0.82653(14) 0.034(2) Uani d . . . 1.000000 . .
O O32 -0.0393(4) 0.6143(2) 0.38919(9) 0.0264(13) Uani d . . . 1.000000 . .
C C32 0.5368(6) 0.6902(3) 0.84146(14) 0.033(2) Uani d . . . 1.000000 . .
H H32 0.471486 0.691489 0.836390 0.039000 Uiso calc U . R 1.000000 . .
O O33 0.1708(3) 0.5814(2) 0.35602(9) 0.0267(13) Uani d . . . 1.000000 . .
C C33 0.5729(6) 0.6773(3) 0.86500(15) 0.034(2) Uani d . . . 1.000000 . .
N N34 0.2005(5) 0.6477(3) 0.40523(11) 0.0323(17) Uani d . . . 1.000000 . .
C C34 0.6686(6) 0.6779(3) 0.86827(16) 0.041(2) Uani d . . . 1.000000 . .
C C35 0.7338(6) 0.6633(4) 0.89008(16) 0.052(3) Uani d . . . 1.000000 . .
H H35A 0.790950 0.646963 0.884898 0.077000 Uiso calc U . R 1.000000 . .
H H35B 0.702708 0.637520 0.900052 0.077000 Uiso calc U . R 1.000000 . .
H H35C 0.750335 0.695880 0.899546 0.077000 Uiso calc U . R 1.000000 . .
C C36 0.5110(6) 0.6607(3) 0.88356(15) 0.033(2) Uani d . . . 1.000000 . .
C C37 0.4256(6) 0.6265(4) 0.87647(16) 0.043(2) Uani d . . . 1.000000 . .
C C38 0.3945(7) 0.6051(4) 0.89997(17) 0.052(3) Uani d . . . 1.000000 . .
C C39 0.4365(7) 0.6462(5) 0.91902(16) 0.053(3) Uani d . . . 1.000000 . .
C C40 0.5161(6) 0.6728(4) 0.90721(16) 0.037(2) Uani d . . . 1.000000 . .
C C41 0.5793(6) 0.7079(4) 0.92205(15) 0.037(2) Uani d . . . 1.000000 . .
C C42 0.5923(6) 0.7613(4) 0.91713(16) 0.043(2) Uani d . . . 1.000000 . .
C C03B -0.2062(6) 0.6016(3) 0.35524(14) 0.031(2) Uani d . . . 1.000000 . .
S S4 0.67490(18) 0.79014(10) 0.93781(4) 0.0493(7) Uani d . . . 1.000000 . .
C C43 0.5459(7) 0.7960(4) 0.89682(17) 0.061(3) Uani d . . . 1.000000 . .
H H43A 0.587654 0.798930 0.883890 0.091000 Uiso calc U . R 1.000000 . .
H H43B 0.533709 0.832033 0.903058 0.091000 Uiso calc U . R 1.000000 . .
H H43C 0.486495 0.779380 0.890424 0.091000 Uiso calc U . R 1.000000 . .
C C44 0.6371(6) 0.6916(4) 0.94288(14) 0.036(2) Uani d . . . 1.000000 . .
H H44 0.636158 0.655876 0.949084 0.043000 Uiso calc U . R 1.000000 . .
C C45 0.6931(6) 0.7298(3) 0.95318(14) 0.032(2) Uani d . . . 1.000000 . .
C C46 0.7660(6) 0.7249(3) 0.97356(14) 0.032(2) Uani d . . . 1.000000 . .
C C47 0.7837(6) 0.6761(3) 0.98513(15) 0.039(2) Uani d . . . 1.000000 . .
H H47 0.746198 0.645621 0.980369 0.046000 Uiso calc U . R 1.000000 . .
C C48 0.8548(6) 0.6711(3) 1.00338(15) 0.040(2) Uani d . . . 1.000000 . .
H H48 0.866090 0.636767 1.010655 0.048000 Uiso calc U . R 1.000000 . .
C C49 0.8921(6) 0.7603(3) 1.00021(15) 0.037(2) Uani d . . . 1.000000 . .
H H49 0.931267 0.790148 1.004927 0.044000 Uiso calc U . R 1.000000 . .
C C50 0.8214(6) 0.7680(3) 0.98239(15) 0.035(2) Uani d . . . 1.000000 . .
H H50 0.809703 0.803084 0.975909 0.042000 Uiso calc U . R 1.000000 . .
C C51 1.2426(6) 0.6704(3) 1.02518(14) 0.0263(19) Uani d . . . 1.000000 . .
C C52 1.3302(6) 0.6693(3) 1.03990(14) 0.031(2) Uani d . . . 1.000000 . .
C C53 1.4100(6) 0.6575(3) 1.02885(14) 0.032(2) Uani d . . . 1.000000 . .
H H53 1.468336 0.657709 1.038579 0.038000 Uiso calc U . R 1.000000 . .
C C54 1.4111(6) 0.6453(3) 1.00472(16) 0.036(2) Uani d . . . 1.000000 . .
C C55 1.3262(6) 0.6472(3) 0.99014(14) 0.030(2) Uani d . . . 1.000000 . .
H H55 1.325641 0.639986 0.973334 0.036000 Uiso calc U . R 1.000000 . .
C C56 1.2425(6) 0.6594(3) 0.99964(14) 0.028(2) Uani d . . . 1.000000 . .
C C57 1.5028(6) 0.6316(4) 0.99446(15) 0.045(2) Uani d . . . 1.000000 . .
H H57A 1.497175 0.596378 0.986439 0.068000 Uiso calc U . R 1.000000 . .
H H57B 1.553652 0.630337 1.007600 0.068000 Uiso calc U . R 1.000000 . .
H H57C 1.516862 0.659241 0.982724 0.068000 Uiso calc U . R 1.000000 . .
C C58 1.1515(6) 0.6615(3) 0.98240(14) 0.029(2) Uani d . . . 1.000000 . .
C C59 1.1652(6) 0.6485(3) 0.95630(14) 0.036(2) Uani d . . . 1.000000 . .
H H59A 1.105034 0.651692 0.946375 0.054000 Uiso calc U . R 1.000000 . .
H H59B 1.189143 0.611647 0.955237 0.054000 Uiso calc U . R 1.000000 . .
H H59C 1.210440 0.673895 0.950410 0.054000 Uiso calc U . R 1.000000 . .
C C60 1.0792(6) 0.6208(3) 0.98967(14) 0.038(2) Uani d . . . 1.000000 . .
H H60A 1.020409 0.625294 0.979280 0.057000 Uiso calc U . R 1.000000 . .
H H60B 1.067716 0.626817 1.006567 0.057000 Uiso calc U . R 1.000000 . .
H H60C 1.103184 0.584126 0.987843 0.057000 Uiso calc U . R 1.000000 . .
C C61 1.1102(6) 0.7198(3) 0.98253(14) 0.035(2) Uani d . . . 1.000000 . .
H H61A 1.048540 0.720361 0.973165 0.053000 Uiso calc U . R 1.000000 . .
H H61B 1.152603 0.744753 0.975289 0.053000 Uiso calc U . R 1.000000 . .
H H61C 1.103493 0.730756 0.999217 0.053000 Uiso calc U . R 1.000000 . .
C C62 1.3369(5) 0.6842(3) 1.06698(14) 0.030(2) Uani d . . . 1.000000 . .
C C63 1.4383(6) 0.6902(4) 1.07731(15) 0.046(2) Uani d . . . 1.000000 . .
H H63A 1.471453 0.656054 1.075562 0.069000 Uiso calc U . R 1.000000 . .
H H63B 1.440526 0.699721 1.094475 0.069000 Uiso calc U . R 1.000000 . .
H H63C 1.468383 0.718709 1.068579 0.069000 Uiso calc U . R 1.000000 . .
C C64 1.2898(6) 0.7376(3) 1.07039(14) 0.034(2) Uani d . . . 1.000000 . .
H H64A 1.314984 0.764726 1.059907 0.051000 Uiso calc U . R 1.000000 . .
H H64B 1.301822 0.748958 1.087305 0.051000 Uiso calc U . R 1.000000 . .
H H64C 1.221981 0.733986 1.066188 0.051000 Uiso calc U . R 1.000000 . .
C C65 1.2936(6) 0.6387(3) 1.08055(14) 0.035(2) Uani d . . . 1.000000 . .
H H65A 1.329696 0.605507 1.078895 0.053000 Uiso calc U . R 1.000000 . .
H H65B 1.228512 0.633022 1.073795 0.053000 Uiso calc U . R 1.000000 . .
H H65C 1.294769 0.648209 1.097692 0.053000 Uiso calc U . R 1.000000 . .
C C66 1.0805(6) 0.8045(3) 1.08076(15) 0.034(2) Uani d . . . 1.000000 . .
C C67 1.1049(6) 0.7906(3) 1.10518(15) 0.034(2) Uani d . . . 1.000000 . .
C C68 1.1459(7) 0.8314(4) 1.12015(17) 0.050(3) Uani d . . . 1.000000 . .
H H68 1.163555 0.822706 1.136615 0.060000 Uiso calc U . R 1.000000 . .
C C69 1.1622(7) 0.8825(4) 1.11275(17) 0.049(3) Uani d . . . 1.000000 . .
C C70 1.1376(6) 0.8945(3) 1.08895(16) 0.040(2) Uani d . . . 1.000000 . .
H H70 1.149720 0.929952 1.083521 0.048000 Uiso calc U . R 1.000000 . .
C C71 1.0957(5) 0.8579(3) 1.07218(15) 0.029(2) Uani d . . . 1.000000 . .
C C72 1.2095(8) 0.9253(4) 1.13004(17) 0.070(3) Uani d . . . 1.000000 . .
H H72A 1.275460 0.915622 1.134207 0.105000 Uiso calc U . R 1.000000 . .
H H72B 1.177096 0.926808 1.144790 0.105000 Uiso calc U . R 1.000000 . .
H H72C 1.205822 0.960643 1.122102 0.105000 Uiso calc U . R 1.000000 . .
C C73 1.0656(6) 0.8739(3) 1.04650(14) 0.032(2) Uani d . . . 1.000000 . .
C C74 1.0891(6) 0.9327(3) 1.04115(16) 0.047(3) Uani d . . . 1.000000 . .
H H74A 1.069861 0.940684 1.024127 0.070000 Uiso calc U . R 1.000000 . .
H H74B 1.156940 0.938407 1.044465 0.070000 Uiso calc U . R 1.000000 . .
H H74C 1.055635 0.956579 1.051449 0.070000 Uiso calc U . R 1.000000 . .
C C75 1.1162(6) 0.8396(3) 1.02832(14) 0.037(2) Uani d . . . 1.000000 . .
H H75A 1.095459 0.851124 1.011789 0.056000 Uiso calc U . R 1.000000 . .
H H75B 1.100875 0.801444 1.030264 0.056000 Uiso calc U . R 1.000000 . .
H H75C 1.184252 0.844698 1.031413 0.056000 Uiso calc U . R 1.000000 . .
C C76 0.9595(6) 0.8695(4) 1.04182(17) 0.048(3) Uani d . . . 1.000000 . .
H H76A 0.940335 0.877147 1.024756 0.072000 Uiso calc U . R 1.000000 . .
H H76B 0.929916 0.895503 1.051981 0.072000 Uiso calc U . R 1.000000 . .
H H76C 0.939735 0.832870 1.045702 0.072000 Uiso calc U . R 1.000000 . .
C C77 1.0888(7) 0.7352(4) 1.11715(16) 0.042(2) Uani d . . . 1.000000 . .
C C78 1.1769(7) 0.7196(4) 1.13442(16) 0.054(3) Uani d . . . 1.000000 . .
H H78A 1.170189 0.682536 1.140108 0.081000 Uiso calc U . R 1.000000 . .
H H78B 1.182804 0.744219 1.148289 0.081000 Uiso calc U . R 1.000000 . .
H H78C 1.233173 0.722302 1.125717 0.081000 Uiso calc U . R 1.000000 . .
C C79 1.0038(7) 0.7404(4) 1.13231(16) 0.055(3) Uani d . . . 1.000000 . .
H H79A 0.948055 0.751131 1.121766 0.083000 Uiso calc U . R 1.000000 . .
H H79B 1.017388 0.767737 1.144906 0.083000 Uiso calc U . R 1.000000 . .
H H79C 0.992245 0.705599 1.139852 0.083000 Uiso calc U . R 1.000000 . .
C C80 1.0697(6) 0.6877(3) 1.09978(15) 0.044(2) Uani d . . . 1.000000 . .
H H80A 1.008177 0.692344 1.090620 0.066000 Uiso calc U . R 1.000000 . .
H H80B 1.070121 0.653991 1.109031 0.066000 Uiso calc U . R 1.000000 . .
H H80C 1.118515 0.686224 1.088572 0.066000 Uiso calc U . R 1.000000 . .
C C81 0.8972(6) 0.6015(3) 1.07112(15) 0.034(2) Uani d . . . 1.000000 . .
C C82 0.8226(6) 0.6230(3) 1.08377(17) 0.043(2) Uani d . . . 1.000000 . .
C C83 0.7948(7) 0.5918(4) 1.10238(18) 0.056(3) Uani d . . . 1.000000 . .
H H83 0.747624 0.605711 1.111578 0.068000 Uiso calc U . R 1.000000 . .
C C84 0.8319(7) 0.5412(4) 1.10849(19) 0.057(3) Uani d . . . 1.000000 . .
C C85 0.9010(6) 0.5211(4) 1.09472(17) 0.048(3) Uani d . . . 1.000000 . .
H H85 0.926644 0.486307 1.098281 0.057000 Uiso calc U . R 1.000000 . .
C C86 0.9330(6) 0.5508(3) 1.07598(15) 0.035(2) Uani d . . . 1.000000 . .
C C87 0.8008(9) 0.5097(4) 1.1304(2) 0.094(5) Uani d . . . 1.000000 . .
H H87A 0.734766 0.517623 1.132191 0.142000 Uiso calc U . R 1.000000 . .
H H87B 0.839671 0.520566 1.145049 0.142000 Uiso calc U . R 1.000000 . .
H H87C 0.808375 0.470927 1.127696 0.142000 Uiso calc U . R 1.000000 . .
C C88 1.0061(6) 0.5245(3) 1.06128(15) 0.033(2) Uani d . . . 1.000000 . .
C C89 1.0998(5) 0.5548(3) 1.06520(15) 0.039(2) Uani d . . . 1.000000 . .
H H89A 1.148153 0.534777 1.057583 0.058000 Uiso calc U . R 1.000000 . .
H H89B 1.118394 0.558262 1.082568 0.058000 Uiso calc U . R 1.000000 . .
H H89C 1.092681 0.590796 1.057944 0.058000 Uiso calc U . R 1.000000 . .
C C90 0.9727(6) 0.5245(4) 1.03420(14) 0.042(2) Uani d . . . 1.000000 . .
H H90A 0.954994 0.561170 1.029050 0.063000 Uiso calc U . R 1.000000 . .
H H90B 0.918242 0.500547 1.031221 0.063000 Uiso calc U . R 1.000000 . .
H H90C 1.023521 0.511624 1.025024 0.063000 Uiso calc U . R 1.000000 . .
C C91 1.0274(6) 0.4658(3) 1.06833(16) 0.047(3) Uani d . . . 1.000000 . .
H H91A 0.968961 0.444906 1.066807 0.071000 Uiso calc U . R 1.000000 . .
H H91B 1.055707 0.464305 1.085097 0.071000 Uiso calc U . R 1.000000 . .
H H91C 1.071171 0.450576 1.057618 0.071000 Uiso calc U . R 1.000000 . .
C C92 0.7635(6) 0.6731(3) 1.07635(16) 0.038(2) Uani d . . . 1.000000 . .
C C93 0.7003(7) 0.6908(4) 1.09539(18) 0.061(3) Uani d . . . 1.000000 . .
H H93A 0.663009 0.722063 1.089421 0.091000 Uiso calc U . R 1.000000 . .
H H93B 0.739004 0.700677 1.110258 0.091000 Uiso calc U . R 1.000000 . .
H H93C 0.658247 0.661139 1.098758 0.091000 Uiso calc U . R 1.000000 . .
C C94 0.8186(6) 0.7238(3) 1.06973(19) 0.056(3) Uani d . . . 1.000000 . .
H H94A 0.843654 0.718142 1.054114 0.083000 Uiso calc U . R 1.000000 . .
H H94B 0.870542 0.730240 1.082217 0.083000 Uiso calc U . R 1.000000 . .
H H94C 0.776507 0.755060 1.068647 0.083000 Uiso calc U . R 1.000000 . .
C C95 0.6992(7) 0.6560(4) 1.05374(18) 0.061(3) Uani d . . . 1.000000 . .
H H95A 0.737824 0.644442 1.041042 0.091000 Uiso calc U . R 1.000000 . .
H H95B 0.660035 0.686675 1.047912 0.091000 Uiso calc U . R 1.000000 . .
H H95C 0.658899 0.626148 1.057903 0.091000 Uiso calc U . R 1.000000 . .
C C96 0.5106(7) 0.8914(4) 0.7030(2) 0.055(3) Uani d U . . 1.000000 . .
C C97 0.5087(7) 0.9229(4) 0.7241(2) 0.067(3) Uani d U . . 1.000000 . .
C C98 0.4844(8) 0.9785(5) 0.7212(2) 0.088(4) Uani d U . . 1.000000 . .
H H98 0.479177 0.999839 0.735196 0.106000 Uiso calc U . R 1.000000 . .
C C99 0.4681(9) 1.0024(5) 0.6987(3) 0.093(4) Uani d U . . 1.000000 . .
C C100 0.4783(8) 0.9719(5) 0.6787(2) 0.078(4) Uani d U . . 1.000000 . .
H H100 0.468157 0.988405 0.663253 0.094000 Uiso calc U . R 1.000000 . .
C C101 0.5030(8) 0.9180(4) 0.6800(2) 0.075(2) Uani d U . . 1.000000 . .
C C102 0.4435(10) 1.0629(5) 0.6967(3) 0.133(6) Uani d U . . 1.000000 . .
H H10A 0.497041 1.082898 0.691394 0.200000 Uiso calc U . R 1.000000 . .
H H10B 0.428937 1.076476 0.712442 0.200000 Uiso calc U . R 1.000000 . .
H H10C 0.388765 1.067905 0.684823 0.200000 Uiso calc U . R 1.000000 . .
C C103 0.5305(7) 0.9050(4) 0.75085(19) 0.056(2) Uani d U . . 1.000000 . .
C C107 0.5142(9) 0.8897(4) 0.6565(2) 0.076(2) Uani d U . . 1.000000 . .
C C108 0.4939(9) 0.9205(5) 0.6336(2) 0.103(3) Uani d U . . 1.000000 . .
H H10M 0.488629 0.895354 0.619927 0.154000 Uiso calc U . R 1.000000 . .
H H10N 0.545014 0.946031 0.631798 0.154000 Uiso calc U . R 1.000000 . .
H H10O 0.434748 0.940221 0.634031 0.154000 Uiso calc U . R 1.000000 . .
C C109 0.5936(8) 0.8529(5) 0.6551(2) 0.094(3) Uani d U . . 1.000000 . .
H H10P 0.593792 0.839579 0.638498 0.141000 Uiso calc U . R 1.000000 . .
H H10Q 0.587684 0.822342 0.666057 0.141000 Uiso calc U . R 1.000000 . .
H H10R 0.652457 0.872069 0.659786 0.141000 Uiso calc U . R 1.000000 . .
C C110 0.4262(8) 0.8477(5) 0.6497(2) 0.088(3) Uani d U . . 1.000000 . .
H H11A 0.367460 0.868108 0.647040 0.132000 Uiso calc U . R 1.000000 . .
H H11B 0.422062 0.822207 0.663037 0.132000 Uiso calc U . R 1.000000 . .
H H11C 0.436901 0.827836 0.634967 0.132000 Uiso calc U . R 1.000000 . .
C C111 0.3027(7) 0.7023(3) 0.70397(14) 0.040(2) Uani d . . . 1.000000 . .
C C112 0.2759(9) 0.6461(4) 0.69969(15) 0.053(3) Uani d . . . 1.000000 . .
C C113 0.1835(9) 0.6344(4) 0.69189(15) 0.061(3) Uani d . . . 1.000000 . .
H H113 0.166586 0.597976 0.688493 0.074000 Uiso calc U . R 1.000000 . .
C C2B 0.7985(14) 0.3648(8) 1.1899(4) 0.222(7) Uani d U . D 1.000000 . .
H H2BA 0.768535 0.374299 1.173638 0.266000 Uiso calc U . R 1.000000 . .
H H2BB 0.863392 0.353951 1.187300 0.266000 Uiso calc U . R 1.000000 . .
C C115 0.1393(7) 0.7243(4) 0.69515(17) 0.052(3) Uani d . . . 1.000000 . .
H H115 0.092089 0.751346 0.694188 0.063000 Uiso calc U . R 1.000000 . .
C C116 0.2318(8) 0.7392(4) 0.7032(2) 0.080(3) Uani d U . . 1.000000 . .
C C117 0.0141(8) 0.6552(4) 0.68010(17) 0.073(4) Uani d . . . 1.000000 . .
H H11D -0.030118 0.684857 0.681868 0.109000 Uiso calc U . R 1.000000 . .
H H11E -0.002871 0.624374 0.689808 0.109000 Uiso calc U . R 1.000000 . .
H H11F 0.011435 0.644596 0.663057 0.109000 Uiso calc U . R 1.000000 . .
C C118 0.1143(8) 0.6739(4) 0.68881(16) 0.054(3) Uani d . . . 1.000000 . .
C C119 0.2475(8) 0.7973(5) 0.7137(3) 0.092(3) Uani d U . . 1.000000 . .
C C120 0.2903(9) 0.7952(5) 0.7398(3) 0.110(4) Uani d U . . 1.000000 . .
H H12A 0.348707 0.774299 0.740815 0.165000 Uiso calc U . R 1.000000 . .
H H12B 0.245947 0.777995 0.749830 0.165000 Uiso calc U . R 1.000000 . .
H H12C 0.303769 0.831936 0.745691 0.165000 Uiso calc U . R 1.000000 . .
C C121 0.3029(8) 0.8307(5) 0.6984(3) 0.113(4) Uani d U . . 1.000000 . .
H H12D 0.368205 0.832219 0.705527 0.169000 Uiso calc U . R 1.000000 . .
H H12E 0.276721 0.867271 0.697298 0.169000 Uiso calc U . R 1.000000 . .
H H12F 0.300568 0.814913 0.682184 0.169000 Uiso calc U . R 1.000000 . .
C C122 0.1522(8) 0.8270(5) 0.7148(3) 0.113(4) Uani d U . . 1.000000 . .
H H12G 0.131334 0.841987 0.698901 0.170000 Uiso calc U . R 1.000000 . .
H H12H 0.160159 0.856335 0.726705 0.170000 Uiso calc U . R 1.000000 . .
H H12I 0.105107 0.801506 0.719658 0.170000 Uiso calc U . R 1.000000 . .
C C123 0.3501(8) 0.6004(4) 0.70466(18) 0.059(3) Uani d U . . 1.000000 . .
C C124 0.3030(9) 0.5449(5) 0.7003(2) 0.102(4) Uani d U . . 1.000000 . .
H H12J 0.279101 0.541507 0.683259 0.154000 Uiso calc U . R 1.000000 . .
H H12K 0.250742 0.541464 0.710426 0.154000 Uiso calc U . R 1.000000 . .
H H12L 0.349058 0.516330 0.704537 0.154000 Uiso calc U . R 1.000000 . .
C C125 0.3870(7) 0.6013(4) 0.73208(16) 0.060(3) Uani d U . . 1.000000 . .
H H12M 0.430049 0.570936 0.735646 0.090000 Uiso calc U . R 1.000000 . .
H H12N 0.333898 0.598230 0.741889 0.090000 Uiso calc U . R 1.000000 . .
H H12O 0.420334 0.635249 0.735883 0.090000 Uiso calc U . R 1.000000 . .
C C126 0.4287(8) 0.6022(5) 0.6895(2) 0.084(4) Uani d U . . 1.000000 . .
H H12P 0.404260 0.602136 0.672441 0.126000 Uiso calc U . R 1.000000 . .
H H12Q 0.468864 0.570527 0.692925 0.126000 Uiso calc U . R 1.000000 . .
H H12R 0.465486 0.635058 0.693132 0.126000 Uiso calc U . R 1.000000 . .
C C127 0.7608(8) 0.7089(4) 0.71322(16) 0.047(3) Uani d . . . 1.000000 . .
C C128 0.7814(9) 0.6541(4) 0.71964(17) 0.053(3) Uani d . . . 1.000000 . .
C C129 0.8698(10) 0.6415(4) 0.73082(17) 0.063(3) Uani d . . . 1.000000 . .
H H129 0.882180 0.605270 0.735776 0.075000 Uiso calc U . R 1.000000 . .
C C130 0.9400(9) 0.6790(4) 0.73500(16) 0.057(3) Uani d . . . 1.000000 . .
C C131 0.9219(7) 0.7314(4) 0.72626(15) 0.049(3) Uani d . . . 1.000000 . .
H H131 0.971233 0.757167 0.728122 0.058000 Uiso calc U . R 1.000000 . .
C C132 0.8354(7) 0.7476(4) 0.71500(16) 0.043(2) Uani d . . . 1.000000 . .
C C133 1.0346(7) 0.6628(4) 0.74763(17) 0.068(3) Uani d . . . 1.000000 . .
H H13A 1.054945 0.628807 0.740805 0.102000 Uiso calc U . R 1.000000 . .
H H13B 1.029056 0.658130 0.764951 0.102000 Uiso calc U . R 1.000000 . .
H H13C 1.080809 0.691041 0.745301 0.102000 Uiso calc U . R 1.000000 . .
C C134 0.7114(9) 0.6080(4) 0.71407(17) 0.065(3) Uani d . . . 1.000000 . .
C C135 0.7571(10) 0.5525(4) 0.7184(2) 0.095(5) Uani d . . . 1.000000 . .
H H13D 0.711118 0.524244 0.713559 0.143000 Uiso calc U . R 1.000000 . .
H H13E 0.778397 0.548441 0.735615 0.143000 Uiso calc U . R 1.000000 . .
H H13F 0.810904 0.549241 0.708852 0.143000 Uiso calc U . R 1.000000 . .
C C136 0.6325(8) 0.6111(4) 0.73018(17) 0.070(4) Uani d . . . 1.000000 . .
H H13G 0.593803 0.642936 0.725857 0.106000 Uiso calc U . R 1.000000 . .
H H13H 0.658753 0.613926 0.747087 0.106000 Uiso calc U . R 1.000000 . .
H H13I 0.593744 0.578563 0.728066 0.106000 Uiso calc U . R 1.000000 . .
C C137 0.6745(8) 0.6079(4) 0.68696(16) 0.068(3) Uani d . . . 1.000000 . .
H H13J 0.631519 0.638362 0.683608 0.102000 Uiso calc U . R 1.000000 . .
H H13K 0.641115 0.574063 0.682995 0.102000 Uiso calc U . R 1.000000 . .
H H13L 0.727508 0.611263 0.677124 0.102000 Uiso calc U . R 1.000000 . .
C C138 0.8272(7) 0.8050(4) 0.7037(2) 0.059(3) Uani d . . . 1.000000 . .
C C139 0.9204(7) 0.8350(4) 0.7062(2) 0.086(4) Uani d . . . 1.000000 . .
H H13M 0.911174 0.871587 0.699692 0.129000 Uiso calc U . R 1.000000 . .
H H13N 0.965732 0.815804 0.697184 0.129000 Uiso calc U . R 1.000000 . .
H H13O 0.944387 0.837019 0.723301 0.129000 Uiso calc U . R 1.000000 . .
C C140 0.7985(7) 0.7971(4) 0.67662(18) 0.068(3) Uani d . . . 1.000000 . .
H H14A 0.795316 0.832234 0.668521 0.102000 Uiso calc U . R 1.000000 . .
H H14B 0.736868 0.779568 0.674374 0.102000 Uiso calc U . R 1.000000 . .
H H14C 0.845131 0.774357 0.669660 0.102000 Uiso calc U . R 1.000000 . .
C C141 0.7559(6) 0.8390(3) 0.71578(17) 0.048(3) Uani d . . . 1.000000 . .
H H14D 0.749558 0.874328 0.707856 0.072000 Uiso calc U . R 1.000000 . .
H H14E 0.777388 0.843895 0.732923 0.072000 Uiso calc U . R 1.000000 . .
H H14F 0.694881 0.820684 0.714287 0.072000 Uiso calc U . R 1.000000 . .
C C142 0.2508(6) 0.5515(3) 0.35704(13) 0.028(2) Uani d . . . 1.000000 . .
C C143 0.2475(6) 0.4969(3) 0.36527(13) 0.027(2) Uani d . . . 1.000000 . .
C C144 0.3350(6) 0.4699(3) 0.36969(13) 0.033(2) Uani d . . . 1.000000 . .
H H144 0.335343 0.433950 0.375633 0.040000 Uiso calc U . R 1.000000 . .
C C145 0.4203(6) 0.4936(3) 0.36570(14) 0.028(2) Uani d . . . 1.000000 . .
C C146 0.4182(6) 0.5456(3) 0.35623(13) 0.029(2) Uani d . . . 1.000000 . .
H H146 0.475997 0.561934 0.353186 0.034000 Uiso calc U . R 1.000000 . .
C C147 0.3355(6) 0.5749(3) 0.35099(13) 0.0274(19) Uani d . . . 1.000000 . .
C C148 0.5106(6) 0.4639(3) 0.37077(15) 0.041(2) Uani d . . . 1.000000 . .
H H14G 0.504641 0.427881 0.363557 0.061000 Uiso calc U . R 1.000000 . .
H H14H 0.525734 0.460674 0.388292 0.061000 Uiso calc U . R 1.000000 . .
H H14I 0.560845 0.483736 0.363809 0.061000 Uiso calc U . R 1.000000 . .
C C149 0.3379(6) 0.6289(3) 0.33757(14) 0.032(2) Uani d . . . 1.000000 . .
C C150 0.4400(5) 0.6461(3) 0.33357(16) 0.041(2) Uani d . . . 1.000000 . .
H H15A 0.470106 0.617389 0.324944 0.062000 Uiso calc U . R 1.000000 . .
H H15B 0.475814 0.652360 0.349250 0.062000 Uiso calc U . R 1.000000 . .
H H15C 0.438320 0.679316 0.323980 0.062000 Uiso calc U . R 1.000000 . .
C C151 0.2842(6) 0.6218(4) 0.31247(15) 0.045(3) Uani d . . . 1.000000 . .
H H15D 0.277379 0.656933 0.304393 0.067000 Uiso calc U . R 1.000000 . .
H H15E 0.221852 0.606747 0.314239 0.067000 Uiso calc U . R 1.000000 . .
H H15F 0.318988 0.597249 0.302782 0.067000 Uiso calc U . R 1.000000 . .
C C152 0.2977(6) 0.6766(3) 0.35109(15) 0.041(2) Uani d . . . 1.000000 . .
H H15G 0.317215 0.710584 0.344115 0.061000 Uiso calc U . R 1.000000 . .
H H15H 0.321362 0.674996 0.368224 0.061000 Uiso calc U . R 1.000000 . .
H H15I 0.228984 0.674388 0.349531 0.061000 Uiso calc U . R 1.000000 . .
C C153 0.1555(6) 0.4665(3) 0.36820(14) 0.033(2) Uani d . . . 1.000000 . .
C C154 0.1721(6) 0.4068(3) 0.37397(15) 0.044(2) Uani d . . . 1.000000 . .
H H15J 0.111647 0.388948 0.375231 0.065000 Uiso calc U . R 1.000000 . .
H H15K 0.211376 0.403336 0.389334 0.065000 Uiso calc U . R 1.000000 . .
H H15L 0.203833 0.389966 0.361038 0.065000 Uiso calc U . R 1.000000 . .
C C155 0.1076(6) 0.4903(3) 0.38909(15) 0.040(2) Uani d . . . 1.000000 . .
H H15M 0.090567 0.527934 0.385463 0.059000 Uiso calc U . R 1.000000 . .
H H15N 0.150647 0.488784 0.403906 0.059000 Uiso calc U . R 1.000000 . .
H H15O 0.050825 0.469539 0.391353 0.059000 Uiso calc U . R 1.000000 . .
C C156 0.0905(6) 0.4703(3) 0.34474(14) 0.039(2) Uani d . . . 1.000000 . .
H H15P 0.118152 0.450334 0.331945 0.058000 Uiso calc U . R 1.000000 . .
H H15Q 0.082545 0.508202 0.340002 0.058000 Uiso calc U . R 1.000000 . .
H H15R 0.029226 0.454709 0.347253 0.058000 Uiso calc U . R 1.000000 . .
C C157 -0.1200(6) 0.5997(3) 0.39849(15) 0.032(2) Uani d . . . 1.000000 . .
C C158 -0.1232(6) 0.5913(3) 0.42352(14) 0.028(2) Uani d . . . 1.000000 . .
C C159 -0.2073(6) 0.5753(3) 0.43192(15) 0.034(2) Uani d . . . 1.000000 . .
H H159 -0.209283 0.569574 0.448768 0.041000 Uiso calc U . R 1.000000 . .
C C160 -0.2875(6) 0.5675(3) 0.41676(15) 0.034(2) Uani d . . . 1.000000 . .
C C161 -0.2843(6) 0.5759(3) 0.39242(14) 0.035(2) Uani d . . . 1.000000 . .
H H161 -0.340020 0.570901 0.381920 0.043000 Uiso calc U . R 1.000000 . .
C C162 -0.2024(6) 0.5915(3) 0.38247(14) 0.028(2) Uani d . . . 1.000000 . .
C C163 -0.3802(6) 0.5511(4) 0.42611(15) 0.048(3) Uani d . . . 1.000000 . .
H H16A -0.428045 0.546292 0.412437 0.071000 Uiso calc U . R 1.000000 . .
H H16B -0.400338 0.579238 0.436852 0.071000 Uiso calc U . R 1.000000 . .
H H16C -0.371669 0.517061 0.435064 0.071000 Uiso calc U . R 1.000000 . .
C C164 -0.0379(6) 0.6035(3) 0.44191(14) 0.032(2) Uani d . . . 1.000000 . .
C C165 -0.0132(6) 0.6638(3) 0.44050(14) 0.037(2) Uani d . . . 1.000000 . .
H H16D 0.001710 0.672547 0.424098 0.056000 Uiso calc U . R 1.000000 . .
H H16E 0.041315 0.671733 0.452029 0.056000 Uiso calc U . R 1.000000 . .
H H16F -0.066844 0.685516 0.444481 0.056000 Uiso calc U . R 1.000000 . .
C C166 0.0479(5) 0.5688(3) 0.43722(13) 0.030(2) Uani d . . . 1.000000 . .
H H16G 0.031165 0.530562 0.437808 0.045000 Uiso calc U . R 1.000000 . .
H H16H 0.099644 0.576451 0.449633 0.045000 Uiso calc U . R 1.000000 . .
H H16I 0.067514 0.577463 0.421243 0.045000 Uiso calc U . R 1.000000 . .
C C167 -0.0575(6) 0.5913(3) 0.46837(13) 0.035(2) Uani d . . . 1.000000 . .
H H16J -0.110173 0.613488 0.472646 0.053000 Uiso calc U . R 1.000000 . .
H H16K -0.001473 0.599640 0.479295 0.053000 Uiso calc U . R 1.000000 . .
H H16L -0.073344 0.553051 0.469870 0.053000 Uiso calc U . R 1.000000 . .
C C168 0.0096(5) 0.7485(3) 0.33955(14) 0.0273(19) Uani d . . . 1.000000 . .
C C169 -0.0009(5) 0.7997(3) 0.35072(14) 0.0278(19) Uani d . . . 1.000000 . .
C C170 -0.0456(5) 0.8405(3) 0.33652(14) 0.029(2) Uani d . . . 1.000000 . .
H H170 -0.053272 0.874749 0.343743 0.035000 Uiso calc U . R 1.000000 . .
C C171 -0.0794(6) 0.8337(3) 0.31257(14) 0.030(2) Uani d . . . 1.000000 . .
C C172 -0.0661(5) 0.7842(3) 0.30245(14) 0.029(2) Uani d . . . 1.000000 . .
H H172 -0.086562 0.779288 0.285820 0.035000 Uiso calc U . R 1.000000 . .
C C173 -0.0242(5) 0.7406(3) 0.31515(14) 0.0267(19) Uani d . . . 1.000000 . .
C C174 -0.1305(7) 0.8788(3) 0.29836(15) 0.047(3) Uani d . . . 1.000000 . .
H H17D -0.155283 0.865277 0.282431 0.071000 Uiso calc U . R 1.000000 . .
H H17E -0.086785 0.908526 0.296343 0.071000 Uiso calc U . R 1.000000 . .
H H17F -0.182456 0.891689 0.307100 0.071000 Uiso calc U . R 1.000000 . .
C C175 -0.0098(6) 0.6897(3) 0.29992(14) 0.030(2) Uani d . . . 1.000000 . .
C C176 0.0221(6) 0.6390(3) 0.31429(14) 0.034(2) Uani d . . . 1.000000 . .
H H17G 0.028689 0.608956 0.303094 0.052000 Uiso calc U . R 1.000000 . .
H H17H -0.024642 0.629659 0.325385 0.052000 Uiso calc U . R 1.000000 . .
H H17I 0.082721 0.645929 0.323557 0.052000 Uiso calc U . R 1.000000 . .
C C177 0.0682(6) 0.7012(3) 0.28324(15) 0.044(2) Uani d . . . 1.000000 . .
H H17J 0.080121 0.668698 0.273999 0.066000 Uiso calc U . R 1.000000 . .
H H17K 0.125862 0.711849 0.293065 0.066000 Uiso calc U . R 1.000000 . .
H H17L 0.048151 0.730543 0.272076 0.066000 Uiso calc U . R 1.000000 . .
C C178 -0.0995(6) 0.6750(3) 0.28398(15) 0.044(2) Uani d . . . 1.000000 . .
H H17M -0.114299 0.703597 0.272056 0.066000 Uiso calc U . R 1.000000 . .
H H17N -0.151611 0.671027 0.294089 0.066000 Uiso calc U . R 1.000000 . .
H H17O -0.090073 0.640899 0.275605 0.066000 Uiso calc U . R 1.000000 . .
C C179 0.0417(6) 0.8116(3) 0.37645(14) 0.032(2) Uani d . . . 1.000000 . .
C C180 -0.0050(5) 0.7760(3) 0.39463(14) 0.033(2) Uani d . . . 1.000000 . .
H H18D -0.071742 0.785150 0.394186 0.050000 Uiso calc U . R 1.000000 . .
H H18E 0.025599 0.782224 0.410938 0.050000 Uiso calc U . R 1.000000 . .
H H18F 0.001622 0.737923 0.390315 0.050000 Uiso calc U . R 1.000000 . .
C C181 0.0272(6) 0.8701(3) 0.38402(15) 0.042(2) Uani d . . . 1.000000 . .
H H18G 0.051809 0.894437 0.372233 0.064000 Uiso calc U . R 1.000000 . .
H H18H 0.060573 0.876398 0.400012 0.064000 Uiso calc U . R 1.000000 . .
H H18I -0.039974 0.876963 0.384649 0.064000 Uiso calc U . R 1.000000 . .
C C052 -0.3050(6) 0.5915(4) 0.34201(15) 0.050(3) Uani d . . . 1.000000 . .
H H05A -0.304293 0.600060 0.324811 0.075000 Uiso calc U . R 1.000000 . .
H H05B -0.350974 0.614519 0.349049 0.075000 Uiso calc U . R 1.000000 . .
H H05C -0.322173 0.553552 0.343812 0.075000 Uiso calc U . R 1.000000 . .
C C1E 1.029(3) 0.5019(16) 0.7202(6) 0.091(5) Uani d U P D 0.340000 A 2
H H1EA 1.020505 0.485031 0.704202 0.136000 Uiso calc U P R 0.340000 A 2
H H1EB 1.096087 0.504848 0.725471 0.136000 Uiso calc U P R 0.340000 A 2
H H1EC 1.000733 0.538000 0.719382 0.136000 Uiso calc U P R 0.340000 A 2
C C2E 0.981(3) 0.4675(13) 0.7382(5) 0.091(5) Uani d U P D 0.340000 A 2
H H2EA 1.017848 0.434059 0.741656 0.109000 Uiso calc U P R 0.340000 A 2
H H2EB 0.917621 0.457220 0.731087 0.109000 Uiso calc U P R 0.340000 A 2
C C3E 0.973(2) 0.4988(14) 0.7622(6) 0.091(5) Uani d U P D 0.340000 A 2
H H3EA 0.967054 0.538420 0.760331 0.109000 Uiso calc U P R 0.340000 A 2
H H3EB 1.020959 0.488912 0.775576 0.109000 Uiso calc U P R 0.340000 A 2
C C4E 0.879(2) 0.4674(14) 0.7617(7) 0.091(5) Uani d U P D 0.340000 A 2
H H4EA 0.889028 0.452728 0.778326 0.109000 Uiso calc U P R 0.340000 A 2
H H4EB 0.838197 0.499306 0.763602 0.109000 Uiso calc U P R 0.340000 A 2
C C5E 0.801(2) 0.4292(13) 0.7528(6) 0.092(5) Uani d U P D 0.340000 A 2
H H5EA 0.745741 0.449994 0.746259 0.138000 Uiso calc U P R 0.340000 A 2
H H5EB 0.783921 0.406791 0.766240 0.138000 Uiso calc U P R 0.340000 A 2
H H5EC 0.822010 0.406141 0.740087 0.138000 Uiso calc U P R 0.340000 A 2
C C1D 1.0838(15) 0.4932(13) 0.7308(4) 0.165(5) Uani d U P D 0.660000 B 1
H H1DA 1.135482 0.519205 0.732908 0.248000 Uiso calc U P R 0.660000 B 1
H H1DB 1.032869 0.508111 0.719702 0.248000 Uiso calc U P R 0.660000 B 1
H H1DC 1.106290 0.459561 0.724083 0.248000 Uiso calc U P R 0.660000 B 1
C C2D 1.0488(14) 0.4822(12) 0.7543(4) 0.165(5) Uani d U P D 0.660000 B 1
H H2DA 1.063948 0.513455 0.765045 0.198000 Uiso calc U P R 0.660000 B 1
H H2DB 1.082641 0.450509 0.761622 0.198000 Uiso calc U P R 0.660000 B 1
C C3D 0.9448(14) 0.4716(13) 0.7532(4) 0.165(5) Uani d U P D 0.660000 B 1
H H3DA 0.929746 0.436080 0.745609 0.198000 Uiso calc U P R 0.660000 B 1
H H3DB 0.909617 0.499785 0.743530 0.198000 Uiso calc U P R 0.660000 B 1
C C4D 0.9167(14) 0.4721(12) 0.7806(4) 0.165(5) Uani d U P D 0.660000 B 1
H H4DA 0.938038 0.438337 0.788868 0.198000 Uiso calc U P R 0.660000 B 1
H H4DB 0.947795 0.502818 0.789490 0.198000 Uiso calc U P R 0.660000 B 1
C C5D 0.8074(14) 0.4775(10) 0.7803(4) 0.164(5) Uani d U P D 0.660000 B 1
H H5DA 0.787534 0.463973 0.795561 0.246000 Uiso calc U P R 0.660000 B 1
H H5DB 0.776812 0.456406 0.766826 0.246000 Uiso calc U P R 0.660000 B 1
H H5DC 0.789388 0.515513 0.778267 0.246000 Uiso calc U P R 0.660000 B 1
C C104 0.5426(13) 0.8483(6) 0.7519(3) 0.045(4) Uani d U P . 0.551(10) C 3
H H10G 0.554346 0.836902 0.768777 0.067000 Uiso calc U P R 0.551(10) C 3
H H10H 0.596076 0.838124 0.743073 0.067000 Uiso calc U P R 0.551(10) C 3
H H10I 0.485595 0.830620 0.744464 0.067000 Uiso calc U P R 0.551(10) C 3
C C105 0.4565(13) 0.9284(7) 0.7619(3) 0.052(4) Uani d U P . 0.551(10) C 3
H H10J 0.460335 0.917530 0.778896 0.078000 Uiso calc U P R 0.551(10) C 3
H H10K 0.396478 0.916361 0.753620 0.078000 Uiso calc U P R 0.551(10) C 3
H H10L 0.460727 0.967813 0.760841 0.078000 Uiso calc U P R 0.551(10) C 3
C C106 0.6272(11) 0.9343(6) 0.7571(3) 0.046(4) Uani d U P . 0.551(10) C 3
H H10D 0.658174 0.919702 0.772175 0.068000 Uiso calc U P R 0.551(10) C 3
H H10E 0.616516 0.973084 0.758958 0.068000 Uiso calc U P R 0.551(10) C 3
H H10F 0.667280 0.928465 0.743962 0.068000 Uiso calc U P R 0.551(10) C 3
C C204 0.4589(14) 0.8556(8) 0.7629(4) 0.054(7) Uani d . P . 0.449(10) C 4
H H20A 0.486982 0.844786 0.778961 0.081000 Uiso calc U P R 0.449(10) C 4
H H20B 0.454019 0.824072 0.752208 0.081000 Uiso calc U P R 0.449(10) C 4
H H20C 0.396198 0.870540 0.764206 0.081000 Uiso calc U P R 0.449(10) C 4
C C205 0.5139(15) 0.9444(8) 0.7758(4) 0.048(6) Uani d . P . 0.449(10) C 4
H H20D 0.523387 0.922325 0.790457 0.072000 Uiso calc U P R 0.449(10) C 4
H H20E 0.449912 0.958911 0.774192 0.072000 Uiso calc U P R 0.449(10) C 4
H H20F 0.559124 0.974201 0.776846 0.072000 Uiso calc U P R 0.449(10) C 4
C C206 0.6272(14) 0.8826(9) 0.7587(3) 0.046(7) Uani d . P . 0.449(10) C 4
H H20G 0.631696 0.873998 0.775969 0.069000 Uiso calc U P R 0.449(10) C 4
H H20H 0.674934 0.909541 0.755700 0.069000 Uiso calc U P R 0.449(10) C 4
H H20I 0.637579 0.849827 0.749451 0.069000 Uiso calc U P R 0.449(10) C 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 C4 C5 . . 122.3(9) ?
C3A C4A C5A . . 106.5(15) ?
C3B C4B C5B . . 108.2(19) ?
C3C C4C C5C . . 119.2(16) ?
N14 C5 C4 . . 121.7(9) ?
C7 C6 C3 . . 128.8(8) ?
C7 C6 S2 . . 110.5(6) ?
C3 C6 S2 . . 120.7(7) ?
C6 C7 C8 . . 114.4(8) ?
C9 C8 C7 . . 111.7(7) ?
C9 C8 C10 . . 123.5(7) ?
C7 C8 C10 . . 124.6(8) ?
C8 C9 C18 . . 128.8(8) ?
C8 C9 S2 . . 111.4(6) ?
C18 C9 S2 . . 119.8(6) ?
C14 C10 C8 . . 130.7(8) ?
C14 C10 C11 . . 112.1(7) ?
C8 C10 C11 . . 117.3(7) ?
C96 O11 Dy1 . . 172.8(6) ?
F6 C11 F5 . . 105.2(6) ?
F6 C11 C10 . . 115.2(7) ?
F5 C11 C10 . . 111.9(7) ?
F6 C11 C12 . . 111.0(7) ?
F5 C11 C12 . . 109.1(6) ?
C10 C11 C12 . . 104.4(7) ?
O11 Dy1 O13 . . 110.6(2) ?
O11 Dy1 O12 . . 112.5(2) ?
O13 Dy1 O12 . . 136.9(2) ?
O11 Dy1 N15 . . 104.7(2) ?
O13 Dy1 N15 . . 82.5(2) ?
O12 Dy1 N15 . . 85.3(2) ?
O11 Dy1 N14 . . 107.1(2) ?
O13 Dy1 N14 . . 84.5(2) ?
O12 Dy1 N14 . . 84.5(2) ?
N15 Dy1 N14 . . 148.1(2) ?
C16 S1 C20 . . 92.8(4) ?
N14 C1 C2 . . 122.0(9) ?
C111 O12 Dy1 . . 162.2(5) ?
F4 C12 F3 . . 107.2(6) ?
F4 C12 C11 . . 114.6(7) ?
F3 C12 C11 . . 109.0(6) ?
F4 C12 C13 . . 113.9(7) ?
F3 C12 C13 . . 110.4(6) ?
C11 C12 C13 . . 101.6(6) ?
C5 N14 C1 . . 117.5(8) ?
C5 N14 Dy1 . . 119.1(6) ?
C1 N14 Dy1 . . 123.3(6) ?
C10 C14 C13 . . 110.9(8) ?
C10 C14 C15 . . 128.8(7) ?
C13 C14 C15 . . 119.9(7) ?
C15 C16 C17 . . 128.1(8) ?
C15 C16 S1 . . 111.4(6) ?
C17 C16 S1 . . 120.4(6) ?
C20 C19 C15 . . 114.3(7) ?
C19 C20 C23 . . 129.7(7) ?
C19 C20 S1 . . 109.8(6) ?
C23 C20 S1 . . 120.4(6) ?
O21 Dy2 O23 . . 105.5(2) ?
O21 Dy2 O22 . . 123.8(2) ?
O23 Dy2 O22 . . 123.4(2) ?
O21 Dy2 N24 . . 104.8(2) ?
O23 Dy2 N24 . . 110.0(2) ?
O22 Dy2 N24 . . 84.4(2) ?
O21 Dy2 C80 . . 63.8(2) ?
O23 Dy2 C80 . . 102.1(2) ?
O22 Dy2 C80 . . 79.3(2) ?
N24 Dy2 C80 . . 147.9(2) ?
C9 S2 C6 . . 92.0(4) ?
C1 C2 C3 . . 122.0(10) ?
C1A C2A C3A . . 110.6(15) ?
C3C C2C C1C . . 112.3(15) ?
C66 O21 Dy2 . . 158.1(5) ?
N34 C21 C22 . . 123.3(7) ?
C81 O22 Dy2 . . 149.8(5) ?
C21 C22 C23 . . 120.4(8) ?
C51 O23 Dy2 . . 176.9(5) ?
C22 C23 C24 . . 116.9(7) ?
C22 C23 C20 . . 121.9(7) ?
C24 C23 C20 . . 121.2(7) ?
C49 N24 C48 . . 115.9(7) ?
C49 N24 Dy2 . . 127.6(6) ?
C48 N24 Dy2 . . 116.5(5) ?
C25 C24 C23 . . 119.6(8) ?
N34 C25 C24 . . 123.5(7) ?
N15 C26 C27 . . 124.1(10) ?
C26 C27 C28 . . 119.9(9) ?
C27 C28 C29 . . 117.2(9) ?
C27 C28 C31 . . 120.9(8) ?
C29 C28 C31 . . 121.9(9) ?
C30 C29 C28 . . 119.4(10) ?
N15 C30 C29 . . 123.9(9) ?
C127 O13 Dy1 . . 159.8(5) ?
F2 C13 F1 . . 106.1(7) ?
F2 C13 C14 . . 113.6(7) ?
F1 C13 C14 . . 113.7(7) ?
F2 C13 C12 . . 109.2(7) ?
F1 C13 C12 . . 108.6(6) ?
C14 C13 C12 . . 105.6(7) ?
O31 Dy3 O33 . . 118.08(19) ?
O31 Dy3 O32 . . 108.34(19) ?
O33 Dy3 O32 . . 127.19(19) ?
O31 Dy3 N34 . . 109.0(2) ?
O33 Dy3 N34 . . 87.1(2) ?
O32 Dy3 N34 . . 100.8(2) ?
C34 S3 C31 . . 92.1(4) ?
C4 C3 C2 . . 114.4(8) ?
C4 C3 C6 . . 121.4(8) ?
C2 C3 C6 . . 124.3(9) ?
C4A C3A C2A . . 117.2(16) ?
C4B C3B C2B . . 106.3(18) ?
C2C C3C C4C . . 116.4(16) ?
C26 N15 C30 . . 115.5(8) ?
C26 N15 Dy1 . . 121.0(7) ?
C30 N15 Dy1 . . 123.4(6) ?
C16 C15 C19 . . 111.7(7) ?
C16 C15 C14 . . 122.5(7) ?
C19 C15 C14 . . 125.8(7) ?
C168 O31 Dy3 . . 163.3(5) ?
C32 C31 C28 . . 126.8(8) ?
C32 C31 S3 . . 110.5(6) ?
C28 C31 S3 . . 122.6(7) ?
C157 O32 Dy3 . . 173.0(5) ?
C31 C32 C33 . . 113.3(8) ?
C142 O33 Dy3 . . 153.1(5) ?
C34 C33 C32 . . 113.5(8) ?
C34 C33 C36 . . 124.7(8) ?
C32 C33 C36 . . 121.6(7) ?
C25 N34 C21 . . 116.2(7) ?
C25 N34 Dy3 . . 118.8(5) ?
C21 N34 Dy3 . . 125.0(5) ?
C33 C34 C35 . . 130.0(8) ?
C33 C34 S3 . . 110.6(7) ?
C35 C34 S3 . . 119.3(7) ?
C40 C36 C33 . . 129.7(8) ?
C40 C36 C37 . . 110.4(7) ?
C33 C36 C37 . . 119.9(7) ?
F12 C37 F11 . . 106.1(7) ?
F12 C37 C36 . . 111.8(7) ?
F11 C37 C36 . . 110.8(8) ?
F12 C37 C38 . . 112.4(8) ?
F11 C37 C38 . . 110.2(7) ?
C36 C37 C38 . . 105.6(7) ?
F9 C38 F10 . . 108.0(8) ?
F9 C38 C37 . . 113.9(8) ?
F10 C38 C37 . . 108.2(8) ?
F9 C38 C39 . . 113.2(9) ?
F10 C38 C39 . . 110.0(8) ?
C37 C38 C39 . . 103.4(8) ?
F8 C39 F7 . . 107.2(8) ?
F8 C39 C40 . . 113.7(8) ?
F7 C39 C40 . . 112.6(9) ?
F8 C39 C38 . . 110.0(9) ?
F7 C39 C38 . . 108.9(8) ?
C40 C39 C38 . . 104.4(8) ?
C36 C40 C41 . . 131.4(8) ?
C36 C40 C39 . . 110.7(8) ?
C41 C40 C39 . . 117.8(8) ?
C42 C41 C44 . . 111.1(8) ?
C42 C41 C40 . . 123.7(8) ?
C44 C41 C40 . . 125.1(8) ?
C41 C42 C43 . . 129.6(9) ?
C41 C42 S4 . . 111.5(7) ?
C43 C42 S4 . . 118.9(7) ?
C019 C03B C162 . . 109.9(6) ?
C019 C03B C02B . . 113.7(7) ?
C162 C03B C02B . . 109.8(7) ?
C019 C03B C052 . . 105.6(7) ?
C162 C03B C052 . . 112.7(7) ?
C02B C03B C052 . . 105.1(7) ?
C42 S4 C45 . . 91.8(4) ?
C45 C44 C41 . . 115.3(8) ?
C44 C45 C46 . . 128.7(8) ?
C44 C45 S4 . . 110.3(6) ?
C46 C45 S4 . . 120.9(7) ?
C47 C46 C50 . . 115.8(8) ?
C47 C46 C45 . . 121.1(8) ?
C50 C46 C45 . . 123.1(8) ?
C48 C47 C46 . . 120.9(8) ?
N24 C48 C47 . . 122.7(8) ?
N24 C49 C50 . . 124.0(8) ?
C49 C50 C46 . . 120.5(8) ?
O23 C51 C52 . . 122.8(7) ?
O23 C51 C56 . . 118.8(7) ?
C52 C51 C56 . . 118.4(7) ?
C53 C52 C51 . . 117.8(7) ?
C53 C52 C62 . . 120.6(7) ?
C51 C52 C62 . . 121.5(7) ?
C54 C53 C52 . . 124.6(8) ?
C53 C54 C55 . . 117.9(8) ?
C53 C54 C57 . . 120.4(8) ?
C55 C54 C57 . . 121.7(8) ?
C56 C55 C54 . . 121.4(8) ?
C55 C56 C51 . . 119.7(7) ?
C55 C56 C58 . . 118.6(7) ?
C51 C56 C58 . . 121.7(7) ?
C59 C58 C60 . . 105.4(6) ?
C59 C58 C56 . . 114.1(7) ?
C60 C58 C56 . . 111.4(6) ?
C59 C58 C61 . . 106.5(6) ?
C60 C58 C61 . . 110.1(7) ?
C56 C58 C61 . . 109.0(6) ?
C64 C62 C63 . . 106.8(7) ?
C64 C62 C65 . . 112.5(7) ?
C63 C62 C65 . . 107.8(7) ?
C64 C62 C52 . . 110.3(7) ?
C63 C62 C52 . . 111.1(7) ?
C65 C62 C52 . . 108.4(7) ?
O21 C66 C67 . . 120.4(8) ?
O21 C66 C71 . . 118.5(7) ?
C67 C66 C71 . . 121.0(8) ?
C68 C67 C66 . . 116.4(8) ?
C68 C67 C77 . . 117.0(8) ?
C66 C67 C77 . . 126.5(8) ?
C69 C68 C67 . . 124.5(9) ?
C68 C69 C70 . . 117.4(8) ?
C68 C69 C72 . . 122.0(9) ?
C70 C69 C72 . . 120.6(9) ?
C69 C70 C71 . . 123.9(8) ?
C70 C71 C66 . . 116.7(8) ?
C70 C71 C73 . . 121.8(8) ?
C66 C71 C73 . . 121.5(7) ?
C71 C73 C76 . . 109.5(7) ?
C71 C73 C74 . . 112.8(7) ?
C76 C73 C74 . . 105.7(7) ?
C71 C73 C75 . . 111.4(7) ?
C76 C73 C75 . . 111.7(7) ?
C74 C73 C75 . . 105.6(6) ?
C80 C77 C79 . . 107.7(8) ?
C80 C77 C67 . . 115.8(7) ?
C79 C77 C67 . . 108.5(7) ?
C80 C77 C78 . . 106.4(7) ?
C79 C77 C78 . . 108.4(7) ?
C67 C77 C78 . . 109.8(8) ?
C77 C80 Dy2 . . 126.1(6) ?
O22 C81 C86 . . 120.6(8) ?
O22 C81 C82 . . 117.8(8) ?
C86 C81 C82 . . 121.6(8) ?
C83 C82 C81 . . 116.1(8) ?
C83 C82 C92 . . 117.7(8) ?
C81 C82 C92 . . 125.7(8) ?
C82 C83 C84 . . 123.9(9) ?
C83 C84 C85 . . 117.5(9) ?
C83 C84 C87 . . 121.1(9) ?
C85 C84 C87 . . 121.4(9) ?
C86 C85 C84 . . 121.4(8) ?
C81 C86 C85 . . 119.3(8) ?
C81 C86 C88 . . 123.0(7) ?
C85 C86 C88 . . 117.7(7) ?
C91 C88 C89 . . 106.3(7) ?
C91 C88 C86 . . 113.4(7) ?
C89 C88 C86 . . 110.3(7) ?
C91 C88 C90 . . 106.7(7) ?
C89 C88 C90 . . 109.0(7) ?
C86 C88 C90 . . 111.0(7) ?
C93 C92 C82 . . 113.3(8) ?
C93 C92 C95 . . 107.3(7) ?
C82 C92 C95 . . 105.4(7) ?
C93 C92 C94 . . 106.4(8) ?
C82 C92 C94 . . 116.2(7) ?
C95 C92 C94 . . 107.9(8) ?
O11 C96 C97 . . 119.5(10) ?
O11 C96 C101 . . 121.5(10) ?
C97 C96 C101 . . 118.8(9) ?
C96 C97 C98 . . 117.6(11) ?
C96 C97 C103 . . 128.4(10) ?
C98 C97 C103 . . 114.1(10) ?
C99 C98 C97 . . 122.3(12) ?
C100 C99 C98 . . 118.5(12) ?
C100 C99 C102 . . 121.4(12) ?
C98 C99 C102 . . 120.1(13) ?
C99 C100 C101 . . 122.8(12) ?
C100 C101 C96 . . 119.2(11) ?
C100 C101 C107 . . 117.1(11) ?
C96 C101 C107 . . 123.6(10) ?
C105 C103 C104 . . 119.2(13) ?
C105 C103 C97 . . 102.2(11) ?
C104 C103 C97 . . 109.5(10) ?
C206 C103 C97 . . 118.2(11) ?
C105 C103 C106 . . 113.5(12) ?
C104 C103 C106 . . 110.4(12) ?
C97 C103 C106 . . 99.8(9) ?
C206 C103 C205 . . 99.7(12) ?
C97 C103 C205 . . 125.2(10) ?
C206 C103 C204 . . 100.5(12) ?
C97 C103 C204 . . 119.3(10) ?
C205 C103 C204 . . 87.6(11) ?
C109 C107 C108 . . 111.1(11) ?
C109 C107 C101 . . 119.1(11) ?
C108 C107 C101 . . 118.4(10) ?
C109 C107 C110 . . 99.9(9) ?
C108 C107 C110 . . 92.5(9) ?
C101 C107 C110 . . 110.6(10) ?
C116 C111 O12 . . 121.6(8) ?
C116 C111 C112 . . 116.8(10) ?
O12 C111 C112 . . 121.5(9) ?
C113 C112 C111 . . 118.7(10) ?
C113 C112 C123 . . 121.2(9) ?
C111 C112 C123 . . 120.1(10) ?
C112 C113 C118 . . 122.7(10) ?
C1B C2B C3B . . 136.(3) ?
C118 C115 C116 . . 123.4(11) ?
C111 C116 C115 . . 120.7(10) ?
C111 C116 C119 . . 121.7(10) ?
C115 C116 C119 . . 117.3(10) ?
C115 C118 C113 . . 117.0(11) ?
C115 C118 C117 . . 125.5(11) ?
C113 C118 C117 . . 117.3(10) ?
C121 C119 C120 . . 112.4(11) ?
C121 C119 C122 . . 106.2(11) ?
C120 C119 C122 . . 104.5(11) ?
C121 C119 C116 . . 111.7(12) ?
C120 C119 C116 . . 110.8(11) ?
C122 C119 C116 . . 110.9(10) ?
C126 C123 C124 . . 106.5(9) ?
C126 C123 C112 . . 115.0(9) ?
C124 C123 C112 . . 110.0(9) ?
C126 C123 C125 . . 110.6(9) ?
C124 C123 C125 . . 105.4(9) ?
C112 C123 C125 . . 108.9(8) ?
O13 C127 C128 . . 121.1(10) ?
O13 C127 C132 . . 119.9(8) ?
C128 C127 C132 . . 119.1(10) ?
C129 C128 C127 . . 118.9(11) ?
C129 C128 C134 . . 118.1(9) ?
C127 C128 C134 . . 123.0(11) ?
C130 C129 C128 . . 122.8(10) ?
C129 C130 C131 . . 117.5(11) ?
C129 C130 C133 . . 120.3(10) ?
C131 C130 C133 . . 122.1(11) ?
C132 C131 C130 . . 123.4(11) ?
C131 C132 C127 . . 117.6(9) ?
C131 C132 C138 . . 118.4(9) ?
C127 C132 C138 . . 123.9(9) ?
C136 C134 C128 . . 110.7(8) ?
C136 C134 C135 . . 106.5(9) ?
C128 C134 C135 . . 112.2(10) ?
C136 C134 C137 . . 111.9(10) ?
C128 C134 C137 . . 110.7(8) ?
C135 C134 C137 . . 104.6(8) ?
C139 C138 C141 . . 107.9(9) ?
C139 C138 C140 . . 107.4(9) ?
C141 C138 C140 . . 112.0(8) ?
C139 C138 C132 . . 112.3(8) ?
C141 C138 C132 . . 111.0(8) ?
C140 C138 C132 . . 106.3(9) ?
O33 C142 C147 . . 120.3(7) ?
O33 C142 C143 . . 118.4(7) ?
C147 C142 C143 . . 121.3(7) ?
C144 C143 C142 . . 116.5(8) ?
C144 C143 C153 . . 119.9(7) ?
C142 C143 C153 . . 123.5(7) ?
C145 C144 C143 . . 123.0(8) ?
C146 C145 C144 . . 117.7(8) ?
C146 C145 C148 . . 121.0(8) ?
C144 C145 C148 . . 121.2(7) ?
C145 C146 C147 . . 123.2(8) ?
C146 C147 C142 . . 117.8(7) ?
C146 C147 C149 . . 119.8(7) ?
C142 C147 C149 . . 122.2(7) ?
C147 C149 C151 . . 108.0(7) ?
C147 C149 C152 . . 113.9(7) ?
C151 C149 C152 . . 110.6(7) ?
C147 C149 C150 . . 111.9(7) ?
C151 C149 C150 . . 107.2(7) ?
C152 C149 C150 . . 105.0(7) ?
C155 C153 C154 . . 106.7(7) ?
C155 C153 C156 . . 110.2(7) ?
C154 C153 C156 . . 107.9(7) ?
C155 C153 C143 . . 110.1(6) ?
C154 C153 C143 . . 112.3(7) ?
C156 C153 C143 . . 109.6(7) ?
O32 C157 C158 . . 121.5(8) ?
O32 C157 C162 . . 118.9(7) ?
C158 C157 C162 . . 119.6(8) ?
C159 C158 C157 . . 118.9(8) ?
C159 C158 C164 . . 119.2(7) ?
C157 C158 C164 . . 121.7(7) ?
C160 C159 C158 . . 122.3(8) ?
C159 C160 C161 . . 118.6(8) ?
C159 C160 C163 . . 122.1(8) ?
C161 C160 C163 . . 119.2(8) ?
C160 C161 C162 . . 122.7(8) ?
C161 C162 C157 . . 117.9(8) ?
C161 C162 C03B . . 119.1(7) ?
C157 C162 C03B . . 123.0(7) ?
C165 C164 C166 . . 110.1(7) ?
C165 C164 C158 . . 109.1(7) ?
C166 C164 C158 . . 111.7(6) ?
C165 C164 C167 . . 107.5(6) ?
C166 C164 C167 . . 105.7(7) ?
C158 C164 C167 . . 112.6(7) ?
O31 C168 C173 . . 122.0(7) ?
O31 C168 C169 . . 117.8(7) ?
C173 C168 C169 . . 120.2(7) ?
C170 C169 C168 . . 117.3(7) ?
C170 C169 C179 . . 120.6(7) ?
C168 C169 C179 . . 121.9(7) ?
C171 C170 C169 . . 123.6(7) ?
C172 C171 C170 . . 117.1(7) ?
C172 C171 C174 . . 121.7(7) ?
C170 C171 C174 . . 121.2(7) ?
C171 C172 C173 . . 123.8(8) ?
C172 C173 C168 . . 118.0(7) ?
C172 C173 C175 . . 115.4(7) ?
C168 C173 C175 . . 126.2(7) ?
C178 C175 C176 . . 107.3(7) ?
C178 C175 C173 . . 111.3(7) ?
C176 C175 C173 . . 115.6(7) ?
C178 C175 C177 . . 108.1(7) ?
C176 C175 C177 . . 105.6(7) ?
C173 C175 C177 . . 108.6(6) ?
C169 C179 C181 . . 112.8(7) ?
C169 C179 C180 . . 110.2(7) ?
C181 C179 C180 . . 106.5(7) ?
C169 C179 C02V . . 109.9(6) ?
C181 C179 C02V . . 106.5(7) ?
C180 C179 C02V . . 110.9(7) ?
C1E C2E C3E . . 111.(3) ?
C2E C3E C4E . . 83.(2) ?
C5E C4E C3E . . 158.(3) ?
C1D C2D C3D . . 114.6(15) ?
C2D C3D C4D . . 107.2(13) ?
C5D C4D C3D . . 109.3(15) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F4 C12 . 1.331(8) ?
C4 C3 . 1.367(12) ?
C4 C5 . 1.400(11) ?
C4A C3A . 1.439(14) ?
C4A C5A . 1.603(15) ?
C4B C3B . 1.429(16) ?
C4B C5B . 1.462(16) ?
C4C C3C . 1.493(15) ?
C4C C5C . 1.537(15) ?
F5 C11 . 1.364(9) ?
C5 N14 . 1.337(10) ?
F6 C11 . 1.348(8) ?
C6 C7 . 1.343(10) ?
C6 C3 . 1.458(11) ?
C6 S2 . 1.732(9) ?
F7 C39 . 1.361(11) ?
C7 C8 . 1.420(10) ?
F8 C39 . 1.345(10) ?
C8 C9 . 1.371(11) ?
C8 C10 . 1.489(11) ?
F9 C38 . 1.330(10) ?
C9 C18 . 1.487(11) ?
C9 S2 . 1.717(8) ?
F10 C38 . 1.350(11) ?
C10 C14 . 1.314(10) ?
C10 C11 . 1.496(11) ?
F11 C37 . 1.358(10) ?
O11 C96 . 1.366(10) ?
O11 Dy1 . 2.095(6) ?
C11 C12 . 1.545(11) ?
Dy1 O13 . 2.143(7) ?
Dy1 O12 . 2.150(6) ?
Dy1 N15 . 2.513(7) ?
Dy1 N14 . 2.549(7) ?
S1 C16 . 1.703(8) ?
S1 C20 . 1.730(8) ?
F1 C13 . 1.365(9) ?
C1 N14 . 1.344(12) ?
C1 C2 . 1.378(12) ?
C1A C2A . 1.458(14) ?
C1B C2B . 1.414(15) ?
C1C C2C . 1.493(12) ?
F12 C37 . 1.346(10) ?
O12 C111 . 1.368(10) ?
C12 F3 . 1.343(8) ?
C12 C13 . 1.557(11) ?
C14 C13 . 1.479(11) ?
C14 C15 . 1.479(11) ?
C16 C15 . 1.379(10) ?
C16 C17 . 1.505(11) ?
C19 C20 . 1.359(10) ?
C19 C15 . 1.415(10) ?
C019 C03B . 1.526(10) ?
C20 C23 . 1.476(10) ?
Dy2 O21 . 2.067(5) ?
Dy2 O23 . 2.097(5) ?
Dy2 O22 . 2.103(5) ?
Dy2 N24 . 2.491(6) ?
Dy2 C80 . 2.968(8) ?
F2 C13 . 1.348(9) ?
C2 C3 . 1.397(11) ?
C2A C3A . 1.584(15) ?
C2C C3C . 1.492(15) ?
O21 C66 . 1.354(9) ?
C21 N34 . 1.347(9) ?
C21 C22 . 1.372(10) ?
O22 C81 . 1.358(9) ?
C22 C23 . 1.374(10) ?
O23 C51 . 1.358(9) ?
C23 C24 . 1.386(10) ?
N24 C49 . 1.336(9) ?
N24 C48 . 1.358(10) ?
C24 C25 . 1.386(10) ?
C25 N34 . 1.337(9) ?
C26 N15 . 1.342(10) ?
C26 C27 . 1.373(11) ?
C27 C28 . 1.373(12) ?
C28 C29 . 1.393(11) ?
C28 C31 . 1.474(11) ?
C29 C30 . 1.374(12) ?
C30 N15 . 1.352(11) ?
C02B C03B . 1.531(10) ?
C02V C179 . 1.553(11) ?
O13 C127 . 1.365(11) ?
Dy3 O31 . 2.077(5) ?
Dy3 O33 . 2.098(5) ?
Dy3 O32 . 2.104(5) ?
Dy3 N34 . 2.501(7) ?
S3 C34 . 1.713(9) ?
S3 C31 . 1.726(9) ?
C3B C2B . 1.476(16) ?
O31 C168 . 1.360(9) ?
C31 C32 . 1.358(10) ?
O32 C157 . 1.359(9) ?
C32 C33 . 1.396(11) ?
O33 C142 . 1.358(9) ?
C33 C34 . 1.363(11) ?
C33 C36 . 1.481(11) ?
C34 C35 . 1.501(12) ?
C36 C40 . 1.343(11) ?
C36 C37 . 1.506(12) ?
C37 C38 . 1.516(12) ?
C38 C39 . 1.548(13) ?
C39 C40 . 1.518(12) ?
C40 C41 . 1.453(12) ?
C41 C42 . 1.368(11) ?
C41 C44 . 1.416(11) ?
C42 C43 . 1.520(11) ?
C42 S4 . 1.722(9) ?
C03B C162 . 1.530(11) ?
C03B C052 . 1.549(11) ?
S4 C45 . 1.730(8) ?
C44 C45 . 1.333(11) ?
C45 C46 . 1.469(11) ?
C46 C47 . 1.381(11) ?
C46 C50 . 1.391(11) ?
C47 C48 . 1.371(11) ?
C49 C50 . 1.359(11) ?
C51 C52 . 1.430(11) ?
C51 C56 . 1.445(10) ?
C52 C53 . 1.378(11) ?
C52 C62 . 1.544(11) ?
C53 C54 . 1.376(11) ?
C54 C55 . 1.394(11) ?
C54 C57 . 1.519(11) ?
C55 C56 . 1.387(10) ?
C56 C58 . 1.541(11) ?
C58 C59 . 1.517(10) ?
C58 C60 . 1.527(10) ?
C58 C61 . 1.560(10) ?
C62 C64 . 1.505(10) ?
C62 C63 . 1.515(11) ?
C62 C65 . 1.522(10) ?
C66 C67 . 1.412(11) ?
C66 C71 . 1.429(11) ?
C67 C68 . 1.401(11) ?
C67 C77 . 1.551(11) ?
C68 C69 . 1.359(12) ?
C69 C70 . 1.368(12) ?
C69 C72 . 1.543(12) ?
C70 C71 . 1.395(11) ?
C71 C73 . 1.504(11) ?
C73 C76 . 1.519(11) ?
C73 C74 . 1.532(11) ?
C73 C75 . 1.551(10) ?
C77 C80 . 1.532(11) ?
C77 C79 . 1.550(11) ?
C77 C78 . 1.557(12) ?
C81 C86 . 1.375(11) ?
C81 C82 . 1.435(11) ?
C82 C83 . 1.380(12) ?
C82 C92 . 1.537(11) ?
C83 C84 . 1.390(13) ?
C84 C85 . 1.399(12) ?
C84 C87 . 1.545(12) ?
C85 C86 . 1.388(11) ?
C86 C88 . 1.534(11) ?
C88 C91 . 1.529(10) ?
C88 C89 . 1.533(11) ?
C88 C90 . 1.535(11) ?
C92 C93 . 1.521(11) ?
C92 C95 . 1.543(12) ?
C92 C94 . 1.545(11) ?
C96 C97 . 1.413(14) ?
C96 C101 . 1.431(14) ?
C97 C98 . 1.427(14) ?
C97 C103 . 1.553(14) ?
C98 C99 . 1.382(15) ?
C99 C100 . 1.363(15) ?
C99 C102 . 1.544(15) ?
C100 C101 . 1.383(14) ?
C101 C107 . 1.501(15) ?
C103 C105 . 1.399(18) ?
C103 C104 . 1.417(17) ?
C103 C206 . 1.52(2) ?
C103 C106 . 1.572(17) ?
C103 C205 . 1.73(2) ?
C103 C204 . 1.77(2) ?
C107 C109 . 1.465(14) ?
C107 C108 . 1.489(14) ?
C107 C110 . 1.649(15) ?
C111 C116 . 1.363(13) ?
C111 C112 . 1.458(12) ?
C112 C113 . 1.382(14) ?
C112 C123 . 1.558(13) ?
C113 C118 . 1.391(14) ?
C115 C118 . 1.337(12) ?
C115 C116 . 1.404(13) ?
C116 C119 . 1.563(15) ?
C117 C118 . 1.539(13) ?
C119 C121 . 1.471(16) ?
C119 C120 . 1.523(17) ?
C119 C122 . 1.557(14) ?
C123 C126 . 1.468(13) ?
C123 C124 . 1.542(14) ?
C123 C125 . 1.564(13) ?
C127 C128 . 1.429(12) ?
C127 C132 . 1.431(13) ?
C128 C129 . 1.390(14) ?
C128 C134 . 1.532(14) ?
C129 C130 . 1.371(14) ?
C130 C131 . 1.403(12) ?
C130 C133 . 1.517(14) ?
C131 C132 . 1.390(12) ?
C132 C138 . 1.553(12) ?
C134 C136 . 1.508(13) ?
C134 C135 . 1.532(13) ?
C134 C137 . 1.547(13) ?
C138 C139 . 1.522(13) ?
C138 C141 . 1.526(12) ?
C138 C140 . 1.536(14) ?
C142 C147 . 1.412(11) ?
C142 C143 . 1.431(10) ?
C143 C144 . 1.420(11) ?
C143 C153 . 1.539(11) ?
C144 C145 . 1.391(11) ?
C145 C146 . 1.390(10) ?
C145 C148 . 1.490(10) ?
C146 C147 . 1.395(10) ?
C147 C149 . 1.534(11) ?
C149 C151 . 1.537(11) ?
C149 C152 . 1.541(10) ?
C149 C150 . 1.557(11) ?
C153 C155 . 1.522(10) ?
C153 C154 . 1.527(11) ?
C153 C156 . 1.529(11) ?
C157 C158 . 1.412(11) ?
C157 C162 . 1.421(11) ?
C158 C159 . 1.389(10) ?
C158 C164 . 1.544(11) ?
C159 C160 . 1.370(11) ?
C160 C161 . 1.373(11) ?
C160 C163 . 1.525(10) ?
C161 C162 . 1.396(10) ?
C164 C165 . 1.539(10) ?
C164 C166 . 1.540(10) ?
C164 C167 . 1.553(10) ?
C168 C173 . 1.409(10) ?
C168 C169 . 1.427(10) ?
C169 C170 . 1.398(10) ?
C169 C179 . 1.528(11) ?
C170 C171 . 1.382(10) ?
C171 C172 . 1.371(10) ?
C171 C174 . 1.516(10) ?
C172 C173 . 1.394(10) ?
C173 C175 . 1.544(10) ?
C175 C178 . 1.531(11) ?
C175 C176 . 1.534(10) ?
C175 C177 . 1.544(10) ?
C179 C181 . 1.530(10) ?
C179 C180 . 1.540(10) ?
C1E C2E . 1.525(19) ?
C2E C3E . 1.553(19) ?
C3E C4E . 1.562(19) ?
C4E C5E . 1.508(19) ?
C1D C2D . 1.467(16) ?
C2D C3D . 1.506(17) ?
C3D C4D . 1.610(17) ?
C4D C5D . 1.568(16) ?
