#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:30:19 +0200 (Sat 05 de Apr de 2025) $
#$Revision: 298969 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/29/1572943.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_1572943
loop_
_publ_author_name
'Repollés, Ana'
'Pallarés, María Carmen'
'Aguilà, David'
'Roubeau, Olivier'
'Velasco, Verónica'
'Gella, Diego'
'Barrios, Leoní A'
'Martínez-Pérez, María José'
'Sesé, Javier'
'Drung, Dietmar'
'Martínez, Jesús Ignacio'
'Schurig, Thomas'
'Le Guennic, Boris'
'Lostao, Anabel'
'Aromí, Guillem'
'Luis, Fernando'
_publ_section_title
;
 Asymmetric [Dy2] molecules deposited into micro-SQUID susceptometers:
 in situ characterization of their magnetic integrity.
;
_journal_issue                   1
_journal_name_full               Nanoscale
_journal_page_first              219
_journal_page_last               229
_journal_paper_doi               10.1039/d4nr03484h
_journal_volume                  17
_journal_year                    2024
_chemical_formula_sum            'C75 H58 Cl Dy2 N9 O15'
_chemical_formula_weight         1685.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-26 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.104(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7916(4)
_cell_length_b                   16.6444(4)
_cell_length_c                   32.5450(10)
_cell_measurement_reflns_used    5985
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      2.62
_cell_volume                     6875.9(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.19 (release 28-02-2008 CrysAlis171 .NET)
(compiled Feb 28 2008,12:10:31)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.19 (release 28-02-2008 CrysAlis171 .NET)
(compiled Feb 28 2008,12:10:31)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.19 (release 28-02-2008 CrysAlis171 .NET)
(compiled Feb 28 2008,12:10:31)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.3990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Excalibur S'
_diffrn_measurement_method       '/p and w/ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1261
_diffrn_reflns_av_unetI/netI     0.1096
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            43322
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.255
_diffrn_reflns_theta_max         23.257
_diffrn_reflns_theta_min         2.628
_exptl_absorpt_coefficient_mu    2.271
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.19 (release 28-02-2008 CrysAlis171 .NET)
(compiled Feb 28 2008,12:10:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       block
_exptl_crystal_F_000             3360
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         9873
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0347P)²+18.7547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1126
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6553
_reflns_number_total             9873
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nr03484h2.cif
_cod_data_source_block           Dy2Cl_da156
_cod_depositor_comments
'Adding full bibliography for 1572943--1572944.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1572943
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.772
_shelx_estimated_absorpt_t_max   0.822
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.20054(4) 0.53726(3) 0.36306(2) 0.02262(14) Uani 1 1 d . . . . .
Dy2 Dy 0.20674(4) 0.34717(3) 0.42657(2) 0.02246(14) Uani 1 1 d . . . . .
Cl1 Cl 0.26689(18) 0.39977(14) 0.50523(7) 0.0309(6) Uani 1 1 d . . . . .
O1 O 0.2877(5) 0.2288(4) 0.40514(18) 0.0279(16) Uani 1 1 d . . . . .
O2 O 0.4244(5) 0.1464(4) 0.4039(2) 0.0415(19) Uani 1 1 d . . . . .
O3 O 0.2989(4) 0.4773(3) 0.41871(18) 0.0235(15) Uani 1 1 d . . . . .
O4 O 0.2903(5) 0.6351(3) 0.40903(19) 0.0260(16) Uani 1 1 d . . . . .
O5 O 0.2431(5) 0.7750(4) 0.4334(2) 0.0437(19) Uani 1 1 d . . . . .
H5 H 0.230969 0.728824 0.423539 0.066 Uiso 1 1 calc R U . . .
O6 O 0.1577(5) 0.2340(4) 0.46360(18) 0.0289(16) Uani 1 1 d . . . . .
O7 O 0.0516(5) 0.1695(4) 0.5027(2) 0.0395(19) Uani 1 1 d . . . . .
O8 O 0.0991(5) 0.4725(3) 0.41074(17) 0.0236(15) Uani 1 1 d . . . . .
O9 O 0.0778(5) 0.6307(3) 0.38167(18) 0.0273(16) Uani 1 1 d . . . . .
O10 O 0.0343(5) 0.7633(4) 0.3432(2) 0.0418(19) Uani 1 1 d . . . . .
H10 H 0.070964 0.722372 0.349766 0.063 Uiso 1 1 calc R U . . .
O11 O 0.2074(5) 0.6337(3) 0.31240(19) 0.0295(17) Uani 1 1 d . . . . .
O12 O 0.2651(6) 0.6726(4) 0.2534(2) 0.045(2) Uani 1 1 d . . . . .
O13 O 0.2055(5) 0.3927(4) 0.35703(18) 0.0252(15) Uani 1 1 d . . . . .
O14 O 0.0762(5) 0.2782(4) 0.37995(19) 0.0272(16) Uani 1 1 d . . . . .
O15 O -0.0903(6) 0.2031(5) 0.3901(2) 0.074(3) Uani 1 1 d . . . . .
H15 H -0.045648 0.240360 0.393261 0.111 Uiso 1 1 calc R U . . .
N1 N 0.4057(6) 0.3497(4) 0.4300(2) 0.0235(18) Uani 1 1 d . . . . .
N2 N 0.0346(6) 0.3617(4) 0.4571(2) 0.0223(18) Uani 1 1 d . . . . .
N3 N 0.2200(6) 0.4822(4) 0.2933(2) 0.0235(19) Uani 1 1 d . . . . .
N4 N 0.0137(6) 0.5101(5) 0.3218(2) 0.029(2) Uani 1 1 d . . . . .
N5 N 0.3986(6) 0.5395(5) 0.3466(2) 0.033(2) Uani 1 1 d . . . . .
C1 C 0.3853(8) 0.2128(6) 0.4105(3) 0.028(2) Uani 1 1 d . . . . .
C2 C 0.4562(7) 0.2800(5) 0.4260(3) 0.024(2) Uani 1 1 d . . . . .
C3 C 0.5663(7) 0.2742(6) 0.4333(3) 0.027(2) Uani 1 1 d . . . . .
H3A H 0.601398 0.225071 0.429243 0.033 Uiso 1 1 calc R U . . .
C4 C 0.6214(7) 0.3421(6) 0.4464(3) 0.032(2) Uani 1 1 d . . . . .
H4A H 0.695686 0.339173 0.453105 0.038 Uiso 1 1 calc R U . . .
C5 C 0.5708(8) 0.4148(6) 0.4501(3) 0.035(3) Uani 1 1 d . . . . .
H5A H 0.609451 0.461911 0.458785 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4608(8) 0.4168(6) 0.4408(3) 0.025(2) Uani 1 1 d . . . . .
C7 C 0.3951(7) 0.4899(5) 0.4352(3) 0.021(2) Uani 1 1 d . . . . .
C8 C 0.4358(8) 0.5663(5) 0.4443(3) 0.027(2) Uani 1 1 d . . . . .
H8A H 0.504941 0.571244 0.458546 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3780(7) 0.6365(6) 0.4330(3) 0.025(2) Uani 1 1 d . . . . .
C10 C 0.4153(7) 0.7166(5) 0.4495(3) 0.021(2) Uani 1 1 d . . . . .
C11 C 0.5184(8) 0.7297(6) 0.4661(3) 0.034(3) Uani 1 1 d . . . . .
H11A H 0.568044 0.687434 0.465504 0.041 Uiso 1 1 calc R U . . .
C12 C 0.5513(8) 0.8009(5) 0.4833(3) 0.031(3) Uani 1 1 d . . . . .
H12A H 0.623317 0.808125 0.493827 0.037 Uiso 1 1 calc R U . . .
C13 C 0.4811(9) 0.8627(6) 0.4857(3) 0.041(3) Uani 1 1 d . . . . .
H13A H 0.504130 0.911763 0.498795 0.050 Uiso 1 1 calc R U . . .
C14 C 0.3760(8) 0.8536(6) 0.4689(3) 0.034(3) Uani 1 1 d . . . . .
H14A H 0.326348 0.895649 0.470361 0.040 Uiso 1 1 calc R U . . .
C15 C 0.3462(8) 0.7803(6) 0.4499(3) 0.031(3) Uani 1 1 d . . . . .
C16 C 0.0777(8) 0.2292(6) 0.4839(3) 0.028(2) Uani 1 1 d . . . . .
C17 C 0.0101(8) 0.3032(6) 0.4828(3) 0.026(2) Uani 1 1 d . . . . .
C18 C -0.0733(7) 0.3101(6) 0.5058(3) 0.031(3) Uani 1 1 d . . . . .
H18A H -0.090437 0.267389 0.523123 0.037 Uiso 1 1 calc R U . . .
C19 C -0.1307(7) 0.3794(6) 0.5030(3) 0.028(2) Uani 1 1 d . . . . .
H19A H -0.186854 0.386137 0.519254 0.033 Uiso 1 1 calc R U . . .
C20 C -0.1067(7) 0.4402(5) 0.4764(3) 0.026(2) Uani 1 1 d . . . . .
H20A H -0.146892 0.488373 0.473772 0.031 Uiso 1 1 calc R U . . .
C21 C -0.0240(7) 0.4293(5) 0.4539(3) 0.019(2) Uani 1 1 d . U . . .
C22 C 0.0125(8) 0.4909(6) 0.4249(3) 0.026(2) Uani 1 1 d . . . . .
C23 C -0.0445(7) 0.5605(5) 0.4166(3) 0.027(2) Uani 1 1 d . . . . .
H23A H -0.111969 0.563009 0.425876 0.033 Uiso 1 1 calc R U . . .
C24 C -0.0120(7) 0.6282(5) 0.3956(3) 0.021(2) Uani 1 1 d . . . . .
C25 C -0.0790(8) 0.7008(5) 0.3884(3) 0.025(2) Uani 1 1 d . . . . .
C26 C -0.1724(8) 0.7095(6) 0.4062(3) 0.039(3) Uani 1 1 d . . . . .
H26A H -0.190332 0.669249 0.424822 0.047 Uiso 1 1 calc R U . . .
C27 C -0.2388(8) 0.7731(6) 0.3981(3) 0.044(3) Uani 1 1 d . . . . .
H27A H -0.302990 0.775958 0.409957 0.053 Uiso 1 1 calc R U . . .
C28 C -0.2111(9) 0.8325(6) 0.3727(3) 0.050(3) Uani 1 1 d . . . . .
H28A H -0.255744 0.877981 0.367449 0.060 Uiso 1 1 calc R U . . .
C29 C -0.1200(8) 0.8278(7) 0.3545(3) 0.045(3) Uani 1 1 d . . . . .
H29A H -0.101784 0.869533 0.336790 0.054 Uiso 1 1 calc R U . . .
C30 C -0.0542(8) 0.7612(5) 0.3624(3) 0.029(3) Uani 1 1 d . . . . .
C31 C 0.2387(7) 0.6219(6) 0.2769(3) 0.032(3) Uani 1 1 d . . . . .
C32 C 0.2419(7) 0.5339(6) 0.2644(3) 0.028(2) Uani 1 1 d . . . . .
C33 C 0.2687(8) 0.5074(7) 0.2267(3) 0.039(3) Uani 1 1 d . . . . .
H33A H 0.284921 0.544618 0.206243 0.047 Uiso 1 1 calc R U . . .
C34 C 0.2712(9) 0.4262(7) 0.2194(3) 0.047(3) Uani 1 1 d . . . . .
H34A H 0.291285 0.406761 0.194115 0.056 Uiso 1 1 calc R U . . .
C35 C 0.2448(8) 0.3733(6) 0.2485(3) 0.037(3) Uani 1 1 d . . . . .
H35A H 0.243178 0.317197 0.243061 0.044 Uiso 1 1 calc R U . . .
C36 C 0.2206(7) 0.4022(6) 0.2858(3) 0.032(3) Uani 1 1 d . . . . .
C37 C 0.1902(7) 0.3542(6) 0.3215(3) 0.029(2) Uani 1 1 d . . . . .
C38 C 0.1392(7) 0.2822(6) 0.3151(3) 0.028(2) Uani 1 1 d . . . . .
H38A H 0.145787 0.253309 0.290404 0.033 Uiso 1 1 calc R U . . .
C39 C 0.0773(7) 0.2492(5) 0.3437(3) 0.027(2) Uani 1 1 d . . . . .
C40 C 0.0061(7) 0.1806(5) 0.3315(3) 0.026(2) Uani 1 1 d . . . . .
C41 C 0.0152(8) 0.1333(6) 0.2966(3) 0.038(3) Uani 1 1 d . . . . .
H41A H 0.068371 0.145322 0.279564 0.046 Uiso 1 1 calc R U . . .
C42 C -0.0520(9) 0.0693(6) 0.2864(3) 0.046(3) Uani 1 1 d . . . . .
H42A H -0.044384 0.037617 0.262633 0.055 Uiso 1 1 calc R U . . .
C43 C -0.1304(9) 0.0512(6) 0.3108(3) 0.047(3) Uani 1 1 d . . . . .
H43A H -0.176248 0.007078 0.303806 0.056 Uiso 1 1 calc R U . . .
C44 C -0.1415(9) 0.0961(7) 0.3442(3) 0.049(3) Uani 1 1 d . . . . .
H44A H -0.195787 0.083472 0.360614 0.059 Uiso 1 1 calc R U . . .
C45 C -0.0760(8) 0.1595(6) 0.3551(3) 0.039(3) Uani 1 1 d . . . . .
C46 C -0.0426(8) 0.4435(6) 0.3274(3) 0.030(3) Uani 1 1 d . . . . .
H46A H -0.010706 0.402959 0.345342 0.036 Uiso 1 1 calc R U . . .
C47 C -0.1444(8) 0.4307(7) 0.3086(3) 0.039(3) Uani 1 1 d . . . . .
H47A H -0.180462 0.382114 0.312805 0.047 Uiso 1 1 calc R U . . .
C48 C -0.1913(8) 0.4897(8) 0.2838(3) 0.054(4) Uani 1 1 d . . . . .
H48A H -0.261642 0.483178 0.271059 0.064 Uiso 1 1 calc R U . . .
C49 C -0.1367(8) 0.5583(8) 0.2774(3) 0.050(3) Uani 1 1 d . . . . .
H49A H -0.167969 0.599700 0.259933 0.060 Uiso 1 1 calc R U . . .
C50 C -0.0355(9) 0.5660(7) 0.2969(3) 0.038(3) Uani 1 1 d . . . . .
H50A H 0.001822 0.613929 0.292402 0.046 Uiso 1 1 calc R U . . .
C51 C 0.4558(8) 0.4719(7) 0.3448(3) 0.040(3) Uani 1 1 d . . . . .
H51A H 0.419536 0.422021 0.343332 0.048 Uiso 1 1 calc R U . . .
C52 C 0.5633(9) 0.4705(8) 0.3448(3) 0.054(3) Uani 1 1 d . . . . .
H52A H 0.600370 0.421169 0.344014 0.064 Uiso 1 1 calc R U . . .
C53 C 0.6152(10) 0.5428(10) 0.3459(4) 0.070(4) Uani 1 1 d . . . . .
H53A H 0.689695 0.544068 0.346863 0.084 Uiso 1 1 calc R U . . .
C54 C 0.5586(9) 0.6140(8) 0.3458(4) 0.059(4) Uani 1 1 d . . . . .
H54A H 0.592765 0.664610 0.345473 0.070 Uiso 1 1 calc R U . . .
C55 C 0.4524(9) 0.6088(7) 0.3460(3) 0.044(3) Uani 1 1 d . . . . .
H55A H 0.413585 0.657520 0.345643 0.053 Uiso 1 1 calc R U . . .
N1S N 0.1661(9) 0.0830(6) 0.4182(3) 0.075(3) Uani 1 1 d . U . . .
H1S H 0.181440 0.133422 0.424456 0.090 Uiso 1 1 calc R U . . .
C1S C 0.2340(11) 0.0386(7) 0.4013(4) 0.064(3) Uani 1 1 d . U . . .
H1SA H 0.298567 0.060740 0.394922 0.076 Uiso 1 1 calc R U . . .
C2S C 0.2095(10) -0.0415(7) 0.3929(4) 0.059(3) Uani 1 1 d . U . . .
H2SA H 0.258888 -0.075838 0.382068 0.070 Uiso 1 1 calc R U . . .
C3S C 0.1154(10) -0.0698(7) 0.4001(4) 0.060(3) Uani 1 1 d . U . . .
H3SA H 0.097012 -0.124066 0.393683 0.072 Uiso 1 1 calc R U . . .
C4S C 0.0470(11) -0.0217(8) 0.4165(4) 0.072(3) Uani 1 1 d . U . . .
H4SA H -0.020116 -0.041507 0.421307 0.086 Uiso 1 1 calc R U . . .
C5S C 0.0736(12) 0.0525(8) 0.4259(4) 0.082(3) Uani 1 1 d . U . . .
H5SA H 0.026174 0.085602 0.438520 0.098 Uiso 1 1 calc R U . . .
N2S N 0.7112(9) 0.1143(6) 0.4350(3) 0.057(3) Uani 1 1 d . . . . .
C6S C 0.6525(10) 0.0509(7) 0.4288(4) 0.051(3) Uani 1 1 d . . . . .
H6SA H 0.585078 0.057292 0.413275 0.062 Uiso 1 1 calc R U . . .
C7S C 0.6800(11) -0.0236(7) 0.4427(4) 0.064(4) Uani 1 1 d . . . . .
H7SA H 0.634360 -0.067885 0.435673 0.077 Uiso 1 1 calc R U . . .
C8S C 0.7725(14) -0.0346(9) 0.4667(5) 0.084(5) Uani 1 1 d . . . . .
H8SA H 0.793899 -0.086021 0.477178 0.101 Uiso 1 1 calc R U . . .
C9S C 0.8350(11) 0.0327(12) 0.4752(4) 0.086(5) Uani 1 1 d . . . . .
H9SA H 0.900873 0.027857 0.492051 0.104 Uiso 1 1 calc R U . . .
C10S C 0.8024(11) 0.1063(9) 0.4595(4) 0.060(4) Uani 1 1 d . . . . .
H10A H 0.845276 0.152208 0.466129 0.072 Uiso 1 1 calc R U . . .
N3S N 0.6711(11) 0.2847(9) 0.2924(5) 0.099(5) Uani 1 1 d . . . . .
C11S C 0.6541(11) 0.2454(9) 0.3269(4) 0.069(4) Uani 1 1 d . . . . .
H11B H 0.707662 0.244156 0.349840 0.083 Uiso 1 1 calc R U . . .
C12S C 0.5604(12) 0.2068(7) 0.3294(4) 0.064(4) Uani 1 1 d . . . . .
H12B H 0.550503 0.175789 0.353159 0.076 Uiso 1 1 calc R U . . .
C13S C 0.4835(12) 0.2137(9) 0.2980(5) 0.071(4) Uani 1 1 d . . . . .
H13B H 0.418264 0.187630 0.300028 0.086 Uiso 1 1 calc R U . . .
C14S C 0.4939(14) 0.2553(10) 0.2641(5) 0.083(5) Uani 1 1 d . . . . .
H14B H 0.437932 0.261949 0.242273 0.100 Uiso 1 1 calc R U . . .
C15S C 0.5913(18) 0.2878(11) 0.2629(5) 0.099(6) Uani 1 1 d . . . . .
H15A H 0.602595 0.315491 0.238326 0.119 Uiso 1 1 calc R U . . .
N4S N 0.4591(14) -0.0930(12) 0.3620(5) 0.138(4) Uani 1 1 d . U . . .
C16S C 0.4656(16) -0.1683(13) 0.3457(6) 0.135(4) Uani 1 1 d . U . . .
H16A H 0.441745 -0.213848 0.359468 0.162 Uiso 1 1 calc R U . . .
C17S C 0.5053(15) -0.1765(13) 0.3109(6) 0.132(4) Uani 1 1 d . U . . .
H17A H 0.514925 -0.228804 0.300265 0.158 Uiso 1 1 calc R U . . .
C18S C 0.5306(16) -0.1168(14) 0.2913(6) 0.132(4) Uani 1 1 d . U . . .
H18B H 0.557792 -0.124362 0.265729 0.159 Uiso 1 1 calc R U . . .
C19S C 0.5202(16) -0.0406(13) 0.3060(6) 0.132(4) Uani 1 1 d . U . . .
H19B H 0.539410 0.005069 0.291089 0.159 Uiso 1 1 calc R U . . .
C20S C 0.4829(15) -0.0336(13) 0.3411(6) 0.133(4) Uani 1 1 d . U . . .
H20B H 0.473173 0.018860 0.351517 0.159 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Dy1 O11 142.9(2) . . ?
O3 Dy1 O9 113.8(2) . . ?
O11 Dy1 O9 79.0(2) . . ?
O3 Dy1 O8 65.3(2) . . ?
O11 Dy1 O8 147.7(2) . . ?
O9 Dy1 O8 72.4(2) . . ?
O3 Dy1 O4 68.4(2) . . ?
O11 Dy1 O4 85.2(2) . . ?
O9 Dy1 O4 70.9(2) . . ?
O8 Dy1 O4 99.01(19) . . ?
O3 Dy1 O13 67.3(2) . . ?
O11 Dy1 O13 129.1(2) . . ?
O9 Dy1 O13 135.0(2) . . ?
O8 Dy1 O13 68.08(19) . . ?
O4 Dy1 O13 135.2(2) . . ?
O3 Dy1 N3 116.9(2) . . ?
O11 Dy1 N3 65.7(2) . . ?
O9 Dy1 N3 128.7(2) . . ?
O8 Dy1 N3 123.2(2) . . ?
O4 Dy1 N3 136.3(2) . . ?
O13 Dy1 N3 63.4(2) . . ?
O3 Dy1 N4 134.5(2) . . ?
O11 Dy1 N4 82.4(2) . . ?
O9 Dy1 N4 69.5(2) . . ?
O8 Dy1 N4 73.9(2) . . ?
O4 Dy1 N4 140.1(2) . . ?
O13 Dy1 N4 79.6(2) . . ?
N3 Dy1 N4 70.0(2) . . ?
O3 Dy1 N5 73.9(2) . . ?
O11 Dy1 N5 74.0(2) . . ?
O9 Dy1 N5 136.9(2) . . ?
O8 Dy1 N5 138.0(2) . . ?
O4 Dy1 N5 73.8(2) . . ?
O13 Dy1 N5 87.8(2) . . ?
N3 Dy1 N5 67.4(2) . . ?
N4 Dy1 N5 136.8(2) . . ?
O3 Dy1 Dy2 39.91(14) . . ?
O11 Dy1 Dy2 166.65(15) . . ?
O9 Dy1 Dy2 112.61(14) . . ?
O8 Dy1 Dy2 41.03(14) . . ?
O4 Dy1 Dy2 104.51(14) . . ?
O13 Dy1 Dy2 37.87(14) . . ?
N3 Dy1 Dy2 101.15(16) . . ?
N4 Dy1 Dy2 95.28(18) . . ?
N5 Dy1 Dy2 99.56(18) . . ?
O6 Dy2 O1 68.9(2) . . ?
O6 Dy2 O13 140.0(2) . . ?
O1 Dy2 O13 86.4(2) . . ?
O6 Dy2 O14 74.6(2) . . ?
O1 Dy2 O14 73.3(2) . . ?
O13 Dy2 O14 68.3(2) . . ?
O6 Dy2 O3 154.6(2) . . ?
O1 Dy2 O3 117.55(19) . . ?
O13 Dy2 O3 64.8(2) . . ?
O14 Dy2 O3 130.5(2) . . ?
O6 Dy2 O8 126.30(19) . . ?
O1 Dy2 O8 151.2(2) . . ?
O13 Dy2 O8 66.62(19) . . ?
O14 Dy2 O8 86.9(2) . . ?
O3 Dy2 O8 60.85(19) . . ?
O6 Dy2 N1 108.6(2) . . ?
O1 Dy2 N1 63.5(2) . . ?
O13 Dy2 N1 85.7(2) . . ?
O14 Dy2 N1 130.6(2) . . ?
O3 Dy2 N1 60.4(2) . . ?
O8 Dy2 N1 121.1(2) . . ?
O6 Dy2 N2 65.0(2) . . ?
O1 Dy2 N2 128.8(2) . . ?
O13 Dy2 N2 115.9(2) . . ?
O14 Dy2 N2 73.9(2) . . ?
O3 Dy2 N2 113.7(2) . . ?
O8 Dy2 N2 61.4(2) . . ?
N1 Dy2 N2 153.8(2) . . ?
O6 Dy2 Cl1 80.73(16) . . ?
O1 Dy2 Cl1 117.42(16) . . ?
O13 Dy2 Cl1 139.24(15) . . ?
O14 Dy2 Cl1 147.09(14) . . ?
O3 Dy2 Cl1 74.65(14) . . ?
O8 Dy2 Cl1 90.56(14) . . ?
N1 Dy2 Cl1 77.76(16) . . ?
N2 Dy2 Cl1 76.10(17) . . ?
O6 Dy2 Dy1 163.48(15) . . ?
O1 Dy2 Dy1 121.07(14) . . ?
O13 Dy2 Dy1 38.44(14) . . ?
O14 Dy2 Dy1 95.08(14) . . ?
O3 Dy2 Dy1 36.30(14) . . ?
O8 Dy2 Dy1 38.69(12) . . ?
N1 Dy2 Dy1 87.90(16) . . ?
N2 Dy2 Dy1 100.03(16) . . ?
Cl1 Dy2 Dy1 103.27(5) . . ?
C1 O1 Dy2 126.4(6) . . ?
C7 O3 Dy1 130.8(6) . . ?
C7 O3 Dy2 122.3(5) . . ?
Dy1 O3 Dy2 103.8(2) . . ?
C9 O4 Dy1 134.8(6) . . ?
C15 O5 H5 109.5 . . ?
C16 O6 Dy2 126.1(6) . . ?
C22 O8 Dy1 133.1(6) . . ?
C22 O8 Dy2 126.6(5) . . ?
Dy1 O8 Dy2 100.3(2) . . ?
C24 O9 Dy1 136.5(5) . . ?
C30 O10 H10 109.5 . . ?
C31 O11 Dy1 125.5(6) . . ?
C37 O13 Dy2 131.5(6) . . ?
C37 O13 Dy1 123.6(5) . . ?
Dy2 O13 Dy1 103.7(2) . . ?
C39 O14 Dy2 132.7(6) . . ?
C45 O15 H15 109.5 . . ?
C2 N1 C6 120.0(8) . . ?
C2 N1 Dy2 118.3(6) . . ?
C6 N1 Dy2 121.1(6) . . ?
C17 N2 C21 118.8(8) . . ?
C17 N2 Dy2 117.0(6) . . ?
C21 N2 Dy2 123.4(5) . . ?
C32 N3 C36 120.3(8) . . ?
C32 N3 Dy1 117.4(6) . . ?
C36 N3 Dy1 121.9(6) . . ?
C50 N4 C46 115.9(9) . . ?
C50 N4 Dy1 121.2(6) . . ?
C46 N4 Dy1 122.6(7) . . ?
C55 N5 C51 115.7(9) . . ?
C55 N5 Dy1 121.2(7) . . ?
C51 N5 Dy1 122.4(7) . . ?
O2 C1 O1 125.0(9) . . ?
O2 C1 C2 119.0(9) . . ?
O1 C1 C2 115.9(8) . . ?
N1 C2 C3 122.0(9) . . ?
N1 C2 C1 113.7(8) . . ?
C3 C2 C1 124.2(8) . . ?
C4 C3 C2 117.5(8) . . ?
C4 C3 H3A 121.3 . . ?
C2 C3 H3A 121.3 . . ?
C3 C4 C5 121.3(9) . . ?
C3 C4 H4A 119.3 . . ?
C5 C4 H4A 119.3 . . ?
C4 C5 C6 117.9(9) . . ?
C4 C5 H5A 121.0 . . ?
C6 C5 H5A 121.0 . . ?
N1 C6 C5 121.1(9) . . ?
N1 C6 C7 112.3(8) . . ?
C5 C6 C7 126.0(9) . . ?
O3 C7 C8 123.1(8) . . ?
O3 C7 C6 114.5(8) . . ?
C8 C7 C6 122.2(8) . . ?
C7 C8 C9 122.1(9) . . ?
C7 C8 H8A 118.9 . . ?
C9 C8 H8A 118.9 . . ?
O4 C9 C8 122.3(9) . . ?
O4 C9 C10 116.8(8) . . ?
C8 C9 C10 120.9(9) . . ?
C11 C10 C15 117.1(9) . . ?
C11 C10 C9 122.0(9) . . ?
C15 C10 C9 120.9(8) . . ?
C12 C11 C10 122.2(10) . . ?
C12 C11 H11A 118.9 . . ?
C10 C11 H11A 118.9 . . ?
C11 C12 C13 120.4(10) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C12 C13 C14 120.0(9) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C13 C14 C15 117.7(10) . . ?
C13 C14 H14A 121.1 . . ?
C15 C14 H14A 121.1 . . ?
O5 C15 C10 122.3(9) . . ?
O5 C15 C14 115.4(9) . . ?
C10 C15 C14 122.3(9) . . ?
O7 C16 O6 125.8(9) . . ?
O7 C16 C17 118.7(9) . . ?
O6 C16 C17 115.4(9) . . ?
N2 C17 C18 122.1(9) . . ?
N2 C17 C16 115.4(8) . . ?
C18 C17 C16 122.4(9) . . ?
C19 C18 C17 118.7(9) . . ?
C19 C18 H18A 120.7 . . ?
C17 C18 H18A 120.7 . . ?
C18 C19 C20 119.9(8) . . ?
C18 C19 H19A 120.1 . . ?
C20 C19 H19A 120.1 . . ?
C21 C20 C19 118.6(9) . . ?
C21 C20 H20A 120.7 . . ?
C19 C20 H20A 120.7 . . ?
N2 C21 C20 121.9(8) . . ?
N2 C21 C22 113.9(8) . . ?
C20 C21 C22 124.2(8) . . ?
O8 C22 C23 125.9(8) . . ?
O8 C22 C21 114.1(8) . . ?
C23 C22 C21 119.9(8) . . ?
C22 C23 C24 126.0(9) . . ?
C22 C23 H23A 117.0 . . ?
C24 C23 H23A 117.0 . . ?
O9 C24 C23 121.9(8) . . ?
O9 C24 C25 116.2(8) . . ?
C23 C24 C25 121.9(8) . . ?
C30 C25 C26 117.0(9) . . ?
C30 C25 C24 121.2(8) . . ?
C26 C25 C24 121.8(8) . . ?
C27 C26 C25 123.0(9) . . ?
C27 C26 H26A 118.5 . . ?
C25 C26 H26A 118.5 . . ?
C26 C27 C28 118.6(9) . . ?
C26 C27 H27A 120.7 . . ?
C28 C27 H27A 120.7 . . ?
C27 C28 C29 121.2(10) . . ?
C27 C28 H28A 119.4 . . ?
C29 C28 H28A 119.4 . . ?
C28 C29 C30 119.4(10) . . ?
C28 C29 H29A 120.3 . . ?
C30 C29 H29A 120.3 . . ?
O10 C30 C25 124.8(9) . . ?
O10 C30 C29 114.3(9) . . ?
C25 C30 C29 120.9(9) . . ?
O12 C31 O11 127.1(10) . . ?
O12 C31 C32 118.9(9) . . ?
O11 C31 C32 114.1(9) . . ?
N3 C32 C33 121.1(9) . . ?
N3 C32 C31 114.8(8) . . ?
C33 C32 C31 124.0(9) . . ?
C34 C33 C32 118.5(9) . . ?
C34 C33 H33A 120.7 . . ?
C32 C33 H33A 120.7 . . ?
C35 C34 C33 120.2(9) . . ?
C35 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
C34 C35 C36 119.2(10) . . ?
C34 C35 H35A 120.4 . . ?
C36 C35 H35A 120.4 . . ?
N3 C36 C35 120.6(9) . . ?
N3 C36 C37 112.2(8) . . ?
C35 C36 C37 127.2(9) . . ?
O13 C37 C38 125.1(8) . . ?
O13 C37 C36 113.3(9) . . ?
C38 C37 C36 121.0(9) . . ?
C37 C38 C39 122.6(9) . . ?
C37 C38 H38A 118.7 . . ?
C39 C38 H38A 118.7 . . ?
O14 C39 C38 122.4(9) . . ?
O14 C39 C40 117.6(8) . . ?
C38 C39 C40 120.0(9) . . ?
C41 C40 C45 116.3(9) . . ?
C41 C40 C39 122.8(9) . . ?
C45 C40 C39 120.9(9) . . ?
C42 C41 C40 121.1(10) . . ?
C42 C41 H41A 119.4 . . ?
C40 C41 H41A 119.4 . . ?
C41 C42 C43 120.1(10) . . ?
C41 C42 H42A 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C44 C43 C42 120.0(10) . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C43 C44 C45 121.2(10) . . ?
C43 C44 H44A 119.4 . . ?
C45 C44 H44A 119.4 . . ?
C44 C45 O15 118.8(9) . . ?
C44 C45 C40 121.3(9) . . ?
O15 C45 C40 119.9(9) . . ?
N4 C46 C47 123.7(10) . . ?
N4 C46 H46A 118.2 . . ?
C47 C46 H46A 118.2 . . ?
C48 C47 C46 118.2(11) . . ?
C48 C47 H47A 120.9 . . ?
C46 C47 H47A 120.9 . . ?
C47 C48 C49 119.8(10) . . ?
C47 C48 H48A 120.1 . . ?
C49 C48 H48A 120.1 . . ?
C48 C49 C50 118.5(11) . . ?
C48 C49 H49A 120.8 . . ?
C50 C49 H49A 120.8 . . ?
N4 C50 C49 124.0(10) . . ?
N4 C50 H50A 118.0 . . ?
C49 C50 H50A 118.0 . . ?
N5 C51 C52 124.3(11) . . ?
N5 C51 H51A 117.9 . . ?
C52 C51 H51A 117.9 . . ?
C53 C52 C51 117.7(12) . . ?
C53 C52 H52A 121.1 . . ?
C51 C52 H52A 121.1 . . ?
C52 C53 C54 119.9(11) . . ?
C52 C53 H53A 120.1 . . ?
C54 C53 H53A 120.1 . . ?
C55 C54 C53 117.8(12) . . ?
C55 C54 H54A 121.1 . . ?
C53 C54 H54A 121.1 . . ?
N5 C55 C54 124.5(11) . . ?
N5 C55 H55A 117.7 . . ?
C54 C55 H55A 117.7 . . ?
C1S N1S C5S 120.7(12) . . ?
C1S N1S H1S 119.6 . . ?
C5S N1S H1S 119.6 . . ?
N1S C1S C2S 118.6(12) . . ?
N1S C1S H1SA 120.7 . . ?
C2S C1S H1SA 120.7 . . ?
C3S C2S C1S 119.2(12) . . ?
C3S C2S H2SA 120.4 . . ?
C1S C2S H2SA 120.4 . . ?
C2S C3S C4S 120.3(12) . . ?
C2S C3S H3SA 119.9 . . ?
C4S C3S H3SA 119.9 . . ?
C5S C4S C3S 119.4(14) . . ?
C5S C4S H4SA 120.3 . . ?
C3S C4S H4SA 120.3 . . ?
C4S C5S N1S 121.7(14) . . ?
C4S C5S H5SA 119.2 . . ?
N1S C5S H5SA 119.2 . . ?
C6S N2S C10S 117.3(11) . . ?
N2S C6S C7S 124.9(13) . . ?
N2S C6S H6SA 117.5 . . ?
C7S C6S H6SA 117.5 . . ?
C8S C7S C6S 119.4(14) . . ?
C8S C7S H7SA 120.3 . . ?
C6S C7S H7SA 120.3 . . ?
C7S C8S C9S 116.9(14) . . ?
C7S C8S H8SA 121.6 . . ?
C9S C8S H8SA 121.6 . . ?
C10S C9S C8S 120.4(14) . . ?
C10S C9S H9SA 119.8 . . ?
C8S C9S H9SA 119.8 . . ?
N2S C10S C9S 120.9(14) . . ?
N2S C10S H10A 119.5 . . ?
C9S C10S H10A 119.5 . . ?
C15S N3S C11S 116.0(14) . . ?
N3S C11S C12S 121.0(13) . . ?
N3S C11S H11B 119.5 . . ?
C12S C11S H11B 119.5 . . ?
C13S C12S C11S 118.7(13) . . ?
C13S C12S H12B 120.7 . . ?
C11S C12S H12B 120.7 . . ?
C14S C13S C12S 123.0(15) . . ?
C14S C13S H13B 118.5 . . ?
C12S C13S H13B 118.5 . . ?
C13S C14S C15S 114.7(16) . . ?
C13S C14S H14B 122.7 . . ?
C15S C14S H14B 122.7 . . ?
N3S C15S C14S 126.5(16) . . ?
N3S C15S H15A 116.7 . . ?
C14S C15S H15A 116.7 . . ?
C20S N4S C16S 118.8(19) . . ?
C17S C16S N4S 119(2) . . ?
C17S C16S H16A 120.6 . . ?
N4S C16S H16A 120.6 . . ?
C18S C17S C16S 121(2) . . ?
C18S C17S H17A 119.5 . . ?
C16S C17S H17A 119.5 . . ?
C17S C18S C19S 121(2) . . ?
C17S C18S H18B 119.3 . . ?
C19S C18S H18B 119.3 . . ?
C20S C19S C18S 117(2) . . ?
C20S C19S H19B 121.5 . . ?
C18S C19S H19B 121.5 . . ?
N4S C20S C19S 123(2) . . ?
N4S C20S H20B 118.5 . . ?
C19S C20S H20B 118.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O3 2.301(6) . ?
Dy1 O11 2.310(6) . ?
Dy1 O9 2.343(6) . ?
Dy1 O8 2.398(5) . ?
Dy1 O4 2.405(6) . ?
Dy1 O13 2.416(6) . ?
Dy1 N3 2.490(7) . ?
Dy1 N4 2.633(8) . ?
Dy1 N5 2.653(8) . ?
Dy1 Dy2 3.7748(6) . ?
Dy2 O6 2.363(6) . ?
Dy2 O1 2.371(6) . ?
Dy2 O13 2.385(6) . ?
Dy2 O14 2.404(6) . ?
Dy2 O3 2.494(6) . ?
Dy2 O8 2.518(6) . ?
Dy2 N1 2.534(7) . ?
Dy2 N2 2.537(7) . ?
Dy2 Cl1 2.725(2) . ?
O1 C1 1.267(11) . ?
O2 C1 1.244(10) . ?
O3 C7 1.297(11) . ?
O4 C9 1.285(11) . ?
O5 C15 1.365(11) . ?
O5 H5 0.8400 . ?
O6 C16 1.287(10) . ?
O7 C16 1.234(11) . ?
O8 C22 1.288(10) . ?
O9 C24 1.285(10) . ?
O10 C30 1.359(10) . ?
O10 H10 0.8400 . ?
O11 C31 1.285(10) . ?
O12 C31 1.214(11) . ?
O13 C37 1.317(11) . ?
O14 C39 1.276(10) . ?
O15 C45 1.380(11) . ?
O15 H15 0.8400 . ?
N1 C2 1.341(10) . ?
N1 C6 1.345(11) . ?
N2 C17 1.346(11) . ?
N2 C21 1.348(11) . ?
N3 C32 1.328(11) . ?
N3 C36 1.354(12) . ?
N4 C50 1.338(12) . ?
N4 C46 1.347(11) . ?
N5 C55 1.344(12) . ?
N5 C51 1.347(12) . ?
C1 C2 1.489(13) . ?
C2 C3 1.402(12) . ?
C3 C4 1.372(12) . ?
C3 H3A 0.9500 . ?
C4 C5 1.385(13) . ?
C4 H4A 0.9500 . ?
C5 C6 1.403(13) . ?
C5 H5A 0.9500 . ?
C6 C7 1.477(12) . ?
C7 C8 1.393(12) . ?
C8 C9 1.406(12) . ?
C8 H8A 0.9500 . ?
C9 C10 1.493(12) . ?
C10 C11 1.380(13) . ?
C10 C15 1.383(13) . ?
C11 C12 1.355(13) . ?
C11 H11A 0.9500 . ?
C12 C13 1.374(13) . ?
C12 H12A 0.9500 . ?
C13 C14 1.396(14) . ?
C13 H13A 0.9500 . ?
C14 C15 1.398(13) . ?
C14 H14A 0.9500 . ?
C16 C17 1.503(13) . ?
C17 C18 1.381(12) . ?
C18 C19 1.364(12) . ?
C18 H18A 0.9500 . ?
C19 C20 1.392(12) . ?
C19 H19A 0.9500 . ?
C20 C21 1.371(11) . ?
C20 H20A 0.9500 . ?
C21 C22 1.506(12) . ?
C22 C23 1.377(12) . ?
C23 C24 1.408(12) . ?
C23 H23A 0.9500 . ?
C24 C25 1.484(12) . ?
C25 C30 1.376(12) . ?
C25 C26 1.398(12) . ?
C26 C27 1.362(13) . ?
C26 H26A 0.9500 . ?
C27 C28 1.365(13) . ?
C27 H27A 0.9500 . ?
C28 C29 1.373(13) . ?
C28 H28A 0.9500 . ?
C29 C30 1.397(13) . ?
C29 H29A 0.9500 . ?
C31 C32 1.522(13) . ?
C32 C33 1.388(12) . ?
C33 C34 1.373(14) . ?
C33 H33A 0.9500 . ?
C34 C35 1.365(13) . ?
C34 H34A 0.9500 . ?
C35 C36 1.377(12) . ?
C35 H35A 0.9500 . ?
C36 C37 1.499(13) . ?
C37 C38 1.368(12) . ?
C38 C39 1.406(12) . ?
C38 H38A 0.9500 . ?
C39 C40 1.484(12) . ?
C40 C41 1.399(12) . ?
C40 C45 1.421(12) . ?
C41 C42 1.383(13) . ?
C41 H41A 0.9500 . ?
C42 C43 1.387(13) . ?
C42 H42A 0.9500 . ?
C43 C44 1.342(14) . ?
C43 H43A 0.9500 . ?
C44 C45 1.367(14) . ?
C44 H44A 0.9500 . ?
C46 C47 1.385(13) . ?
C46 H46A 0.9500 . ?
C47 C48 1.360(14) . ?
C47 H47A 0.9500 . ?
C48 C49 1.369(15) . ?
C48 H48A 0.9500 . ?
C49 C50 1.375(14) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
C51 C52 1.375(14) . ?
C51 H51A 0.9500 . ?
C52 C53 1.372(17) . ?
C52 H52A 0.9500 . ?
C53 C54 1.389(17) . ?
C53 H53A 0.9500 . ?
C54 C55 1.362(14) . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
N1S C1S 1.312(15) . ?
N1S C5S 1.340(16) . ?
N1S H1S 0.8800 . ?
C1S C2S 1.389(15) . ?
C1S H1SA 0.9500 . ?
C2S C3S 1.341(15) . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.344(15) . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.307(17) . ?
C4S H4SA 0.9500 . ?
C5S H5SA 0.9500 . ?
N2S C6S 1.297(13) . ?
N2S C10S 1.335(15) . ?
C6S C7S 1.352(15) . ?
C6S H6SA 0.9500 . ?
C7S C8S 1.347(19) . ?
C7S H7SA 0.9500 . ?
C8S C9S 1.383(19) . ?
C8S H8SA 0.9500 . ?
C9S C10S 1.373(18) . ?
C9S H9SA 0.9500 . ?
C10S H10A 0.9500 . ?
N3S C15S 1.31(2) . ?
N3S C11S 1.339(16) . ?
C11S C12S 1.371(16) . ?
C11S H11B 0.9500 . ?
C12S C13S 1.335(18) . ?
C12S H12B 0.9500 . ?
C13S C14S 1.323(18) . ?
C13S H13B 0.9500 . ?
C14S C15S 1.36(2) . ?
C14S H14B 0.9500 . ?
C15S H15A 0.9500 . ?
N4S C20S 1.26(2) . ?
N4S C16S 1.37(2) . ?
C16S C17S 1.30(2) . ?
C16S H16A 0.9500 . ?
C17S C18S 1.24(2) . ?
C17S H17A 0.9500 . ?
C18S C19S 1.37(2) . ?
C18S H18B 0.9500 . ?
C19S C20S 1.30(2) . ?
C19S H19B 0.9500 . ?
C20S H20B 0.9500 . ?
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
_geom_hbond_publ_flag
N1S H1S O1 0.88 2.23 2.940(12) 137.6 . yes
N1S H1S O6 0.88 2.15 2.924(12) 146.9 . yes
