# Supplementary Information (SI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Dy2Cl_da156
_database_code_depnum_ccdc_archive 'CCDC 2310387'
loop_
_audit_author_name
_audit_author_address
'Olivier Roubeau'
;Instituto de Nanociencia y Materiales de Aragon (INMA), CSIC and Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2023-11-26 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C75 H58 Cl Dy2 N9 O15'
_chemical_formula_weight         1685.75

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.7916(4)
_cell_length_b                   16.6444(4)
_cell_length_c                   32.5450(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.104(3)
_cell_angle_gamma                90
_cell_volume                     6875.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5985
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      28.84

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             3360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    2.271
_shelx_estimated_absorpt_T_min   0.772
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_T_max  1.000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Excalibur S'
_diffrn_measurement_method       '/p and w/ scans'
_diffrn_detector_area_resol_mean 16.3990
_diffrn_reflns_number            43322
_diffrn_reflns_av_unetI/netI     0.1096
_diffrn_reflns_av_R_equivalents  0.1261
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.628
_diffrn_reflns_theta_max         23.257
_diffrn_reflns_theta_full        23.255
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9873
_reflns_number_gt                6553
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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_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_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_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 All non-hydrogens were refined anisotropically. Three of the four lattice 
 pyridine molecules were refined with displacement parameters restraints
 due to some thermal disorder. Hydrogen were placed geometrically on their 
 carrier atom and refined with a riding model. Hydrogen on the protonated
 pyridine forming hydrogen bonds with two of the carboxylic acid groups
 was also placed geometrically on N3S.
;

_vrf_PLAT027_Dy2Cl_da156         
;
PROBLEM: _diffrn_reflns_theta_full (too) Low ............      23.25 Deg. 
RESPONSE: Poor diffraction at high angles/resolution was repeatedly
 observed on several well-shaped crystals, the present data being cut at
 0.90 angstroms as then Rint > 30%. This results in poor values of
 theta_full and thetamax. Most likely this originates from the large 
 fraction of the cell occupied by relatively disordered lattice pyridine 
 molecules.
;

_vrf_THETM01_Dy2Cl_da156         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5556 
RESPONSE: Poor diffraction at high angles/resolution was repeatedly
 observed on several well-shaped crystals, the present data being cut at
 0.90 angstroms as then Rint > 30%. This results in poor values of
 theta_full and thetamax. Most likely this originates from the large 
 fraction of the cell occupied by relatively disordered lattice pyridine 
 molecules. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²+18.7547P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9873
_refine_ls_number_parameters     919
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1126
_refine_ls_wR_factor_gt          0.0976
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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

_refine_diff_density_max         1.031
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.144



_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LaDyNO3_vv92
_database_code_depnum_ccdc_archive 'CCDC 2310388'
loop_
_audit_author_name
_audit_author_address
'Olivier Roubeau'
;Instituto de Nanociencia y Materiales de Aragon (INMA), CSIC and Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2023-11-26 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H31 Dy La N5 O19, C5 H6 N, 4.75(C5 H5 N)'
_chemical_formula_sum            'C78.75 H60.75 Dy La N10.75 O19'
_chemical_formula_weight         1763.05

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'
La La -0.2871 2.4523 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.533(4)
_cell_length_b                   15.8767(13)
_cell_length_c                   32.939(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.083(15)
_cell_angle_gamma                90
_cell_volume                     7599(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2685
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      28.93

_exptl_crystal_description       lath
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             3527
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.662
_shelx_estimated_absorpt_T_min   0.708
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.96
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Excalibur S'
_diffrn_measurement_method       '/p and w/ scans'
_diffrn_detector_area_resol_mean 16.3990
_diffrn_reflns_number            30364
_diffrn_reflns_av_unetI/netI     0.1282
_diffrn_reflns_av_R_equivalents  0.1590
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.566
_diffrn_reflns_theta_max         19.782
_diffrn_reflns_theta_full        19.780
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6864
_reflns_number_gt                4336
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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_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_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_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;All non-hydrogens were refined anisotropically. Most of the lattice pyridine 
 molecules were refined with displacement parameters restraints, due to some 
 disorder. This was also the case for a number of carbon atoms of the main 
 residue (C4, C6, C8>C10, C16-C17, C25>C29). Hydrogens were placed geometrically
 on their carrier atom where possible and refined with a riding model.
 Hydrogens on the coordinated water molecule and the protonated
 carboxylic group O6-O7 could not be found nor fixed and omitted in the
 structural model. At the end of the refinement a few residual  
 electron density peaks remained that could not be modelled satisfactorily 
 as solvent molecules. This was analyzed and taken into account with
 PLATON/SQUEEZE that recovered a total of 254 electrons per cell, over two
 voids of ca 459 cubic angstrom each. These figures would agree with at
 most six additional diffuse pyridine molecule per cell, e.g. 3/4 per
 formula unit. This is reflected in the reported formula, weight etc.
 The relative position of the two metals was confirmed by 
 changing Dy1 to La, La2 to Dy or both Dy1 to La and La2 to Dy. This
 resulted in increases of R1(in %)/wR2(in %)/S of respectively: 
 0.43/1.50/0.09, 0.87/2.39/0.13 and 2.20/6.54/0.28. In addition, the 
 metals had either less reasonable or unreasonable (latter case) relative 
 displacement parameters.,SQUEEZE
;

_vrf_PLAT027_LaDyNO3_vv92        
;
PROBLEM: _diffrn_reflns_theta_full (too) Low ............      19.78 Deg. 
RESPONSE: Most crystals were twinned and only rather small ones were
single-crystals. Moreover, poor diffraction at high angles/resolution was 
repeatedly observed on several crystals, resulting in a low theta_full. 
The present data were cut at 1.05 angstrom resolution due to I/sigma(I) 
well close to 2, and Rint above 38%. This likely originates from the large 
fraction of the cell occupied by diffuse lattice pyridine molecules.
;

_vrf_THETM01_LaDyNO3_vv92        
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.4762
RESPONSE: Most crystals were twinned and only rather small ones were
single-crystals. Moreover, poor diffraction at high angles/resolution was 
repeatedly observed on several crystals, resulting in a low theta_full. 
The present data were cut at 1.05 angstrom resolution due to I/sigma(I) 
close to 2, and Rint above 38%, resulting in poor thetamax and 
reflections over parameters ratio. This likely originates from the large 
fraction of the cell occupied by lattice (disordered) pyridine molecules. 
;

_vrf_PLAT088_LaDyNO3_vv92        
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.33 Note 
RESPONSE: Most crystals were twinned and only rather small ones were
single-crystals. Moreover, poor diffraction at high angles/resolution was 
repeatedly observed on several crystals, resulting in a low theta_full. 
The present data were cut at 1.05 angstrom resolution due to I/sigma(I) 
close to 2, and Rint above 38%, resulting in poor thetamax and 
reflections over parameters ratio. This likely originates from the large 
fraction of the cell occupied by lattice (disordered) pyridine molecules. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0699P)²+17.5037P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6864
_refine_ls_number_parameters     937
_refine_ls_number_restraints     359
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1535
_refine_ls_wR_factor_gt          0.1285
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.71203(5) 0.48883(4) 0.63591(2) 0.0306(3) Uani 1 1 d . . . . .
La2 La 0.72633(6) 0.32259(5) 0.54973(3) 0.0274(3) Uani 1 1 d . . . . .
O1 O 0.8317(9) 0.1987(5) 0.5541(3) 0.039(3) Uani 1 1 d . . . . .
O2 O 0.9652(8) 0.1344(7) 0.5481(4) 0.060(4) Uani 1 1 d . . . . .
O3 O 0.7925(8) 0.4642(6) 0.5756(3) 0.035(3) Uani 1 1 d . . . . .
O4 O 0.7670(8) 0.6196(5) 0.6063(3) 0.036(3) Uani 1 1 d . . . . .
O5 O 0.7241(8) 0.7698(6) 0.6200(4) 0.054(3) Uani 1 1 d . . . . .
O6 O 0.6582(7) 0.2229(5) 0.4984(3) 0.033(3) Uani 1 1 d . . . . .
O7 O 0.5646(7) 0.1847(6) 0.4477(3) 0.055(3) Uani 1 1 d . . . . .
O8 O 0.6147(7) 0.4421(5) 0.5787(3) 0.025(3) Uani 1 1 d . . . . .
O9 O 0.5882(7) 0.5855(5) 0.6290(3) 0.029(3) Uani 1 1 d . . . . .
O10 O 0.5511(8) 0.6965(6) 0.6812(4) 0.058(4) Uani 1 1 d . . . . .
O11 O 0.7136(7) 0.5684(5) 0.6964(3) 0.035(3) Uani 1 1 d . . . . .
O12 O 0.7754(9) 0.5844(6) 0.7583(3) 0.055(4) Uani 1 1 d . . . . .
O13 O 0.7298(7) 0.3364(5) 0.6267(3) 0.030(3) Uani 1 1 d . . . . .
O14 O 0.6481(7) 0.2062(5) 0.5855(3) 0.033(3) Uani 1 1 d . . . . .
O15 O 0.6211(8) 0.0673(6) 0.5456(3) 0.047(3) Uani 1 1 d . . . . .
O16 O 0.7442(8) 0.4182(6) 0.4845(3) 0.039(3) Uani 1 1 d . . . . .
O17 O 0.8275(9) 0.3094(9) 0.4782(4) 0.069(4) Uani 1 1 d . . . . .
O18 O 0.8319(10) 0.4059(9) 0.4325(4) 0.084(5) Uani 1 1 d . . . . .
O19 O 0.8745(7) 0.5005(6) 0.6556(3) 0.040(3) Uani 1 1 d D . . . .
H19C H 0.880(6) 0.550(3) 0.669(3) 0.060 Uiso 1 1 d D U . . .
H19D H 0.916(5) 0.465(6) 0.666(2) 0.060 Uiso 1 1 d D U . . .
N1 N 0.9055(9) 0.3494(7) 0.5548(4) 0.032(3) Uani 1 1 d . . . . .
N2 N 0.5497(8) 0.3454(7) 0.5213(4) 0.027(3) Uani 1 1 d . . . . .
N3 N 0.7441(8) 0.4066(7) 0.6987(4) 0.030(3) Uani 1 1 d . . . . .
N4 N 0.8005(13) 0.3789(11) 0.4647(5) 0.054(5) Uani 1 1 d . . . . .
N5 N 0.5570(9) 0.4192(8) 0.6657(4) 0.033(3) Uani 1 1 d . . . . .
C1 C 0.9181(13) 0.1978(11) 0.5501(5) 0.041(5) Uani 1 1 d . . . . .
C2 C 0.9616(12) 0.2857(10) 0.5495(4) 0.030(4) Uani 1 1 d . . . . .
C3 C 1.0529(13) 0.2940(10) 0.5413(5) 0.048(5) Uani 1 1 d . . . . .
H3A H 1.090686 0.245911 0.537502 0.058 Uiso 1 1 calc R U . . .
C4 C 1.0885(12) 0.3739(11) 0.5387(5) 0.048(5) Uani 1 1 d . U . . .
H4A H 1.151457 0.382964 0.532840 0.058 Uiso 1 1 calc R U . . .
C5 C 1.0292(13) 0.4411(11) 0.5450(5) 0.051(5) Uani 1 1 d . . . . .
H5A H 1.051718 0.497127 0.543344 0.062 Uiso 1 1 calc R U . . .
C6 C 0.9397(12) 0.4272(10) 0.5533(5) 0.032(4) Uani 1 1 d . U . . .
C7 C 0.8724(12) 0.4925(10) 0.5659(4) 0.033(4) Uani 1 1 d . . . . .
C8 C 0.8967(11) 0.5769(9) 0.5680(4) 0.033(4) Uani 1 1 d . . . . .
H8A H 0.954542 0.593922 0.557828 0.040 Uiso 1 1 calc R U . . .
C9 C 0.8360(13) 0.6407(10) 0.5856(5) 0.039(5) Uani 1 1 d . . . . .
C10 C 0.8565(13) 0.7329(9) 0.5811(5) 0.035(5) Uani 1 1 d . . . . .
C11 C 0.9309(12) 0.7610(11) 0.5585(6) 0.051(5) Uani 1 1 d . . . . .
H11A H 0.970349 0.721228 0.546156 0.061 Uiso 1 1 calc R U . . .
C12 C 0.9473(13) 0.8451(11) 0.5541(5) 0.047(5) Uani 1 1 d . . . . .
H12A H 0.998030 0.864203 0.538898 0.056 Uiso 1 1 calc R U . . .
C13 C 0.8887(17) 0.9022(10) 0.5723(6) 0.060(6) Uani 1 1 d . . . . .
H13A H 0.900361 0.960746 0.569348 0.072 Uiso 1 1 calc R U . . .
C14 C 0.8148(15) 0.8771(11) 0.5943(6) 0.058(6) Uani 1 1 d . . . . .
H14A H 0.775720 0.917357 0.606514 0.070 Uiso 1 1 calc R U . . .
C15 C 0.7977(13) 0.7899(10) 0.5985(5) 0.040(5) Uani 1 1 d . U . . .
C16 C 0.5843(11) 0.2285(9) 0.4769(5) 0.029(4) Uani 1 1 d . U . . .
C17 C 0.5187(10) 0.2976(8) 0.4905(5) 0.022(4) Uani 1 1 d . . . . .
C18 C 0.4385(11) 0.3096(9) 0.4701(5) 0.032(4) Uani 1 1 d . . . . .
H18A H 0.422244 0.276269 0.447112 0.038 Uiso 1 1 calc R U . . .
C19 C 0.3798(11) 0.3732(9) 0.4841(4) 0.032(4) Uani 1 1 d . U . . .
H19A H 0.321081 0.382197 0.471724 0.039 Uiso 1 1 calc R U . . .
C20 C 0.4096(11) 0.4220(8) 0.5161(4) 0.028(4) Uani 1 1 d . U . . .
H20A H 0.371885 0.466338 0.525652 0.033 Uiso 1 1 calc R U . . .
C21 C 0.4933(11) 0.4069(8) 0.5341(4) 0.019(4) Uani 1 1 d . . . . .
C22 C 0.5330(11) 0.4602(8) 0.5683(4) 0.020(4) Uani 1 1 d . . . . .
C23 C 0.4801(11) 0.5212(9) 0.5844(4) 0.034(4) Uani 1 1 d . . . . .
H23A H 0.418684 0.524955 0.574236 0.041 Uiso 1 1 calc R U . . .
C24 C 0.5062(12) 0.5806(9) 0.6149(5) 0.031(4) Uani 1 1 d . U . . .
C25 C 0.4448(11) 0.6455(8) 0.6316(5) 0.031(4) Uani 1 1 d . U . . .
C26 C 0.3550(14) 0.6558(12) 0.6157(6) 0.077(6) Uani 1 1 d . U . . .
H26A H 0.336199 0.620741 0.593660 0.093 Uiso 1 1 calc R U . . .
C27 C 0.2923(15) 0.7136(13) 0.6299(6) 0.088(7) Uani 1 1 d . U . . .
H27A H 0.231428 0.718146 0.619060 0.106 Uiso 1 1 calc R U . . .
C28 C 0.3255(17) 0.7652(13) 0.6615(7) 0.086(7) Uani 1 1 d . U . . .
H28A H 0.285823 0.807709 0.671445 0.103 Uiso 1 1 calc R U . . .
C29 C 0.4058(14) 0.7586(10) 0.6779(6) 0.060(6) Uani 1 1 d . . . . .
H29A H 0.422861 0.793632 0.700187 0.072 Uiso 1 1 calc R U . . .
C30 C 0.4682(12) 0.7002(9) 0.6630(5) 0.031(4) Uani 1 1 d . U . . .
C31 C 0.7488(13) 0.5409(10) 0.7306(6) 0.046(5) Uani 1 1 d . . . . .
C32 C 0.7587(11) 0.4478(9) 0.7333(5) 0.030(4) Uani 1 1 d . . . . .
C33 C 0.7783(11) 0.4075(9) 0.7693(5) 0.038(5) Uani 1 1 d . . . . .
H33A H 0.787267 0.438031 0.793875 0.045 Uiso 1 1 calc R U . . .
C34 C 0.7847(11) 0.3195(10) 0.7684(5) 0.046(5) Uani 1 1 d . . . . .
H34A H 0.800502 0.288889 0.792344 0.055 Uiso 1 1 calc R U . . .
C35 C 0.7674(11) 0.2778(9) 0.7320(5) 0.031(4) Uani 1 1 d . U . . .
H35A H 0.769780 0.218039 0.731193 0.038 Uiso 1 1 calc R U . . .
C36 C 0.7474(10) 0.3214(9) 0.6979(4) 0.026(4) Uani 1 1 d . . . . .
C37 C 0.7272(10) 0.2841(8) 0.6573(5) 0.025(4) Uani 1 1 d . U . . .
C38 C 0.6973(10) 0.2018(8) 0.6542(5) 0.030(4) Uani 1 1 d . U . . .
H38A H 0.703649 0.166753 0.677494 0.036 Uiso 1 1 calc R U . . .
C39 C 0.6579(10) 0.1663(8) 0.6187(5) 0.028(4) Uani 1 1 d . . . . .
C40 C 0.6197(11) 0.0779(9) 0.6183(5) 0.035(4) Uani 1 1 d . . . . .
C41 C 0.5994(11) 0.0382(9) 0.6549(5) 0.044(5) Uani 1 1 d . . . . .
H41A H 0.612210 0.066773 0.679683 0.052 Uiso 1 1 calc R U . . .
C42 C 0.5609(11) -0.0425(10) 0.6560(5) 0.047(5) Uani 1 1 d . U . . .
H42A H 0.546243 -0.068681 0.681044 0.057 Uiso 1 1 calc R U . . .
C43 C 0.5450(12) -0.0822(10) 0.6196(5) 0.043(5) Uani 1 1 d . U . . .
H43A H 0.519011 -0.137117 0.619608 0.052 Uiso 1 1 calc R U . . .
C44 C 0.5653(10) -0.0456(9) 0.5836(5) 0.036(4) Uani 1 1 d . . . . .
H44A H 0.553322 -0.075438 0.559026 0.043 Uiso 1 1 calc R U . . .
C45 C 0.6039(10) 0.0360(9) 0.5820(5) 0.028(4) Uani 1 1 d . U . . .
C46 C 0.5208(12) 0.3468(9) 0.6515(5) 0.031(4) Uani 1 1 d . . . . .
H46A H 0.547678 0.320336 0.628713 0.037 Uiso 1 1 calc R U . . .
C47 C 0.4465(13) 0.3105(11) 0.6690(6) 0.051(5) Uani 1 1 d . . . . .
H47A H 0.424016 0.257869 0.659365 0.061 Uiso 1 1 calc R U . . .
C48 C 0.4058(14) 0.3489(13) 0.6995(6) 0.071(6) Uani 1 1 d . U . . .
H48A H 0.352027 0.324505 0.710512 0.085 Uiso 1 1 calc R U . . .
C49 C 0.4396(15) 0.4243(13) 0.7160(6) 0.075(7) Uani 1 1 d . . . . .
H49A H 0.410608 0.452417 0.737720 0.090 Uiso 1 1 calc R U . . .
C50 C 0.5210(14) 0.4557(10) 0.6977(6) 0.050(5) Uani 1 1 d . . . . .
H50A H 0.550014 0.504337 0.708814 0.060 Uiso 1 1 calc R U . . .
N1S N 0.7569(12) 0.0978(9) 0.4640(5) 0.074(4) Uani 1 1 d . U . . .
H1SB H 0.726748 0.138341 0.476147 0.089 Uiso 1 1 calc R U . . .
C1S C 0.8195(14) 0.0578(10) 0.4831(6) 0.061(4) Uani 1 1 d . U . . .
H1SA H 0.830494 0.070702 0.510937 0.073 Uiso 1 1 calc R U . . .
C2S C 0.8699(13) -0.0010(10) 0.4662(5) 0.060(4) Uani 1 1 d . U . . .
H2SA H 0.916441 -0.028005 0.482041 0.072 Uiso 1 1 calc R U . . .
C3S C 0.8580(14) -0.0235(11) 0.4281(6) 0.066(4) Uani 1 1 d . U . . .
H3SA H 0.894397 -0.066975 0.416831 0.080 Uiso 1 1 calc R U . . .
C4S C 0.7911(15) 0.0175(12) 0.4044(6) 0.088(4) Uani 1 1 d . U . . .
H4SA H 0.782461 0.005626 0.376287 0.106 Uiso 1 1 calc R U . . .
C5S C 0.7365(16) 0.0782(12) 0.4248(6) 0.089(4) Uani 1 1 d . U . . .
H5SA H 0.686227 0.104677 0.411125 0.107 Uiso 1 1 calc R U . . .
N2S N 0.9577(11) 0.6548(9) 0.6704(5) 0.077(4) Uani 1 1 d D U . . .
C6S C 0.9232(15) 0.7029(12) 0.6986(7) 0.090(4) Uani 1 1 d . U . . .
H6SA H 0.875417 0.680272 0.714616 0.108 Uiso 1 1 calc R U . . .
C7S C 1.0238(13) 0.6931(12) 0.6506(7) 0.082(4) Uani 1 1 d . U . . .
H7SA H 1.053512 0.660020 0.630693 0.098 Uiso 1 1 calc R U . . .
C8S C 1.0551(14) 0.7730(12) 0.6548(7) 0.089(5) Uani 1 1 d . U . . .
H8SA H 1.101270 0.795196 0.637778 0.106 Uiso 1 1 calc R U . . .
C9S C 1.0179(16) 0.8183(13) 0.6837(8) 0.099(5) Uani 1 1 d . U . . .
H9SA H 1.037406 0.874654 0.688430 0.118 Uiso 1 1 calc R U . . .
C10S C 0.9513(15) 0.7835(12) 0.7066(8) 0.099(5) Uani 1 1 d . U . . .
H10A H 0.924598 0.814773 0.727980 0.118 Uiso 1 1 calc R U . . .
N3S N 1.0273(12) 0.4005(13) 0.6479(5) 0.164(7) Uani 1 1 d DG U . . .
C11S C 1.1080(17) 0.4459(9) 0.6429(5) 0.170(7) Uani 1 1 d G U . . .
H11B H 1.106212 0.505672 0.641787 0.204 Uiso 1 1 calc R U . . .
C12S C 1.1914(12) 0.4039(14) 0.6394(6) 0.174(7) Uani 1 1 d G U . . .
H12B H 1.246556 0.434891 0.635889 0.209 Uiso 1 1 calc R U . . .
C13S C 1.1940(12) 0.3164(15) 0.6409(5) 0.175(7) Uani 1 1 d G U . . .
H13B H 1.250980 0.287662 0.638547 0.210 Uiso 1 1 calc R U . . .
C14S C 1.1133(17) 0.2710(9) 0.6460(6) 0.172(7) Uani 1 1 d G U . . .
H14B H 1.115061 0.211212 0.647103 0.206 Uiso 1 1 calc R U . . .
C15S C 1.0299(12) 0.3130(13) 0.6495(6) 0.168(7) Uani 1 1 d G U . . .
H15A H 0.974717 0.281991 0.653001 0.201 Uiso 1 1 calc R U . . .
N4S N 0.7286(11) 0.8130(10) 0.4824(5) 0.073(4) Uani 1 1 d . U . . .
C16S C 0.7128(14) 0.7727(12) 0.4485(7) 0.075(4) Uani 1 1 d . U . . .
H16A H 0.747721 0.723233 0.443738 0.090 Uiso 1 1 calc R U . . .
C17S C 0.6539(14) 0.7947(13) 0.4213(7) 0.093(5) Uani 1 1 d . U . . .
H17A H 0.647667 0.765536 0.396198 0.111 Uiso 1 1 calc R U . . .
C18S C 0.6014(15) 0.8611(14) 0.4302(7) 0.107(5) Uani 1 1 d . U . . .
H18B H 0.555368 0.878343 0.411115 0.128 Uiso 1 1 calc R U . . .
C19S C 0.6113(15) 0.9054(14) 0.4658(6) 0.094(5) Uani 1 1 d . U . . .
H19B H 0.572988 0.952214 0.471518 0.113 Uiso 1 1 calc R U . . .
C20S C 0.6756(14) 0.8809(12) 0.4916(6) 0.075(4) Uani 1 1 d . U . . .
H20B H 0.685174 0.910086 0.516493 0.090 Uiso 1 1 calc R U . . .
N5S N 0.5462(14) 0.6262(11) 0.7781(6) 0.167(6) Uani 1 1 d G U . . .
C21S C 0.5833(10) 0.5925(13) 0.8137(7) 0.171(7) Uani 1 1 d G U . . .
H21A H 0.647714 0.595220 0.818923 0.206 Uiso 1 1 calc R U . . .
C22S C 0.5260(17) 0.5549(13) 0.8418(5) 0.181(7) Uani 1 1 d G U . . .
H22A H 0.551370 0.531877 0.866164 0.217 Uiso 1 1 calc R U . . .
C23S C 0.4317(15) 0.5510(12) 0.8342(6) 0.179(7) Uani 1 1 d G U . . .
H23B H 0.392606 0.525234 0.853374 0.215 Uiso 1 1 calc R U . . .
C24S C 0.3946(10) 0.5846(14) 0.7985(7) 0.177(7) Uani 1 1 d G U . . .
H24A H 0.330186 0.581933 0.793342 0.212 Uiso 1 1 calc R U . . .
C25S C 0.4519(15) 0.6223(12) 0.7705(5) 0.168(7) Uani 1 1 d G U . . .
H25A H 0.426528 0.645276 0.746100 0.201 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O11 2.358(10) . ?
Dy1 O11 2.358(10) . ?
Dy1 O9 2.373(10) . ?
Dy1 O4 2.436(11) . ?
Dy1 O19 2.444(10) . ?
Dy1 O8 2.450(10) . ?
Dy1 O13 2.453(8) . ?
Dy1 N3 2.482(11) . ?
Dy1 N5 2.711(12) . ?
Dy1 La2 3.8845(11) . ?
La2 O14 2.478(10) . ?
La2 O1 2.495(10) . ?
La2 O6 2.506(9) . ?
La2 O13 2.543(9) . ?
La2 O3 2.583(9) . ?
La2 N1 2.641(13) . ?
La2 O16 2.648(10) . ?
La2 O8 2.683(9) . ?
La2 N2 2.740(12) . ?
La2 O17 2.807(12) . ?
O1 C1 1.266(18) . ?
O2 C1 1.221(18) . ?
O3 C7 1.290(17) . ?
O4 C9 1.268(17) . ?
O5 C15 1.333(19) . ?
O6 C16 1.280(17) . ?
O7 C16 1.216(17) . ?
O8 C22 1.263(16) . ?
O9 C24 1.273(17) . ?
O10 C30 1.337(17) . ?
O11 C31 1.305(18) . ?
O12 C31 1.203(18) . ?
O13 C37 1.310(15) . ?
O14 C39 1.269(16) . ?
O15 C45 1.328(17) . ?
O16 N4 1.225(18) . ?
O17 N4 1.251(17) . ?
O18 N4 1.239(18) . ?
O19 H19C 0.90(2) . ?
O19 H19D 0.90(2) . ?
N1 C2 1.313(18) . ?
N1 C6 1.332(17) . ?
N2 C17 1.336(16) . ?
N2 C21 1.349(17) . ?
N3 C32 1.330(17) . ?
N3 C36 1.355(15) . ?
N5 C50 1.32(2) . ?
N5 C46 1.344(17) . ?
C1 C2 1.53(2) . ?
C2 C3 1.36(2) . ?
C3 C4 1.37(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.39(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.35(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.49(2) . ?
C7 C8 1.39(2) . ?
C8 C9 1.47(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.50(2) . ?
C10 C15 1.38(2) . ?
C10 C11 1.40(2) . ?
C11 C12 1.36(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.39(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.37(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.41(2) . ?
C14 H14A 0.9500 . ?
C16 C17 1.53(2) . ?
C17 C18 1.349(19) . ?
C18 C19 1.405(19) . ?
C18 H18A 0.9500 . ?
C19 C20 1.370(19) . ?
C19 H19A 0.9500 . ?
C20 C21 1.366(19) . ?
C20 H20A 0.9500 . ?
C21 C22 1.514(19) . ?
C22 C23 1.351(19) . ?
C23 C24 1.42(2) . ?
C23 H23A 0.9500 . ?
C24 C25 1.48(2) . ?
C25 C30 1.387(19) . ?
C25 C26 1.41(2) . ?
C26 C27 1.38(2) . ?
C26 H26A 0.9500 . ?
C27 C28 1.40(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.28(2) . ?
C28 H28A 0.9500 . ?
C29 C30 1.39(2) . ?
C29 H29A 0.9500 . ?
C31 C32 1.49(2) . ?
C32 C33 1.373(19) . ?
C33 C34 1.399(18) . ?
C33 H33A 0.9500 . ?
C34 C35 1.388(19) . ?
C34 H34A 0.9500 . ?
C35 C36 1.347(18) . ?
C35 H35A 0.9500 . ?
C36 C37 1.486(19) . ?
C37 C38 1.381(18) . ?
C38 C39 1.41(2) . ?
C38 H38A 0.9500 . ?
C39 C40 1.510(19) . ?
C40 C45 1.384(19) . ?
C40 C41 1.39(2) . ?
C41 C42 1.40(2) . ?
C41 H41A 0.9500 . ?
C42 C43 1.37(2) . ?
C42 H42A 0.9500 . ?
C43 C44 1.36(2) . ?
C43 H43A 0.9500 . ?
C44 C45 1.413(19) . ?
C44 H44A 0.9500 . ?
C46 C47 1.36(2) . ?
C46 H46A 0.9500 . ?
C47 C48 1.32(2) . ?
C47 H47A 0.9500 . ?
C48 C49 1.40(2) . ?
C48 H48A 0.9500 . ?
C49 C50 1.43(2) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
N1S C1S 1.27(2) . ?
N1S C5S 1.35(2) . ?
N1S H1SB 0.8800 . ?
C1S C2S 1.32(2) . ?
C1S H1SA 0.9500 . ?
C2S C3S 1.31(2) . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.40(2) . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.43(2) . ?
C4S H4SA 0.9500 . ?
C5S H5SA 0.9500 . ?
N2S C6S 1.31(2) . ?
N2S C7S 1.32(2) . ?
C6S C10S 1.37(2) . ?
C6S H6SA 0.9500 . ?
C7S C8S 1.35(2) . ?
C7S H7SA 0.9500 . ?
C8S C9S 1.32(3) . ?
C8S H8SA 0.9500 . ?
C9S C10S 1.36(3) . ?
C9S H9SA 0.9500 . ?
C10S H10A 0.9500 . ?
N3S C11S 1.3900 . ?
N3S C15S 1.3900 . ?
C11S C12S 1.3900 . ?
C11S H11B 0.9500 . ?
C12S C13S 1.3900 . ?
C12S H12B 0.9500 . ?
C13S C14S 1.3900 . ?
C13S H13B 0.9500 . ?
C14S C15S 1.3900 . ?
C14S H14B 0.9500 . ?
C15S H15A 0.9500 . ?
N4S C16S 1.30(2) . ?
N4S C20S 1.36(2) . ?
C16S C17S 1.28(3) . ?
C16S H16A 0.9500 . ?
C17S C18S 1.34(2) . ?
C17S H17A 0.9500 . ?
C18S C19S 1.37(2) . ?
C18S H18B 0.9500 . ?
C19S C20S 1.31(2) . ?
C19S H19B 0.9500 . ?
C20S H20B 0.9500 . ?
N5S C21S 1.3900 . ?
N5S C25S 1.3900 . ?
C21S C22S 1.3900 . ?
C21S H21A 0.9500 . ?
C22S C23S 1.3900 . ?
C22S H22A 0.9500 . ?
C23S C24S 1.3900 . ?
C23S H23B 0.9500 . ?
C24S C25S 1.3900 . ?
C24S H24A 0.9500 . ?
C25S H25A 0.9500 . ?

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
O11 Dy1 O3 143.5(4) . . ?
O11 Dy1 O9 74.3(3) . . ?
O3 Dy1 O9 114.5(3) . . ?
O11 Dy1 O4 83.3(3) . . ?
O3 Dy1 O4 68.4(3) . . ?
O9 Dy1 O4 70.4(3) . . ?
O11 Dy1 O19 75.0(3) . . ?
O3 Dy1 O19 75.2(3) . . ?
O9 Dy1 O19 134.7(3) . . ?
O4 Dy1 O19 73.7(3) . . ?
O11 Dy1 O8 143.9(4) . . ?
O3 Dy1 O8 65.8(3) . . ?
O9 Dy1 O8 72.4(3) . . ?
O4 Dy1 O8 98.0(3) . . ?
O19 Dy1 O8 140.2(3) . . ?
O11 Dy1 O13 129.3(3) . . ?
O3 Dy1 O13 71.1(3) . . ?
O9 Dy1 O13 135.1(3) . . ?
O4 Dy1 O13 139.0(3) . . ?
O19 Dy1 O13 90.2(3) . . ?
O8 Dy1 O13 70.5(3) . . ?
O11 Dy1 N3 65.1(4) . . ?
O3 Dy1 N3 121.8(4) . . ?
O9 Dy1 N3 123.4(4) . . ?
O4 Dy1 N3 136.4(4) . . ?
O19 Dy1 N3 69.7(4) . . ?
O8 Dy1 N3 125.3(4) . . ?
O13 Dy1 N3 64.3(4) . . ?
O11 Dy1 N5 84.7(4) . . ?
O3 Dy1 N5 131.8(4) . . ?
O9 Dy1 N5 70.4(4) . . ?
O4 Dy1 N5 140.7(4) . . ?
O19 Dy1 N5 137.7(3) . . ?
O8 Dy1 N5 71.5(4) . . ?
O13 Dy1 N5 74.5(4) . . ?
N3 Dy1 N5 68.2(4) . . ?
O11 Dy1 La2 168.9(2) . . ?
O3 Dy1 La2 40.3(2) . . ?
O9 Dy1 La2 114.9(2) . . ?
O4 Dy1 La2 105.3(2) . . ?
O19 Dy1 La2 100.4(2) . . ?
O8 Dy1 La2 43.1(2) . . ?
O13 Dy1 La2 39.8(2) . . ?
N3 Dy1 La2 103.9(3) . . ?
N5 Dy1 La2 92.5(3) . . ?
O14 La2 O1 70.8(4) . . ?
O14 La2 O6 70.8(3) . . ?
O1 La2 O6 77.0(3) . . ?
O14 La2 O13 65.9(3) . . ?
O1 La2 O13 90.6(3) . . ?
O6 La2 O13 136.6(3) . . ?
O14 La2 O3 131.6(3) . . ?
O1 La2 O3 116.3(3) . . ?
O6 La2 O3 155.8(3) . . ?
O13 La2 O3 66.2(3) . . ?
O14 La2 N1 123.4(3) . . ?
O1 La2 N1 61.3(4) . . ?
O6 La2 N1 121.4(4) . . ?
O13 La2 N1 85.5(3) . . ?
O3 La2 N1 58.5(4) . . ?
O14 La2 O16 150.0(3) . . ?
O1 La2 O16 115.4(4) . . ?
O6 La2 O16 81.9(3) . . ?
O13 La2 O16 139.4(3) . . ?
O3 La2 O16 74.1(3) . . ?
N1 La2 O16 81.2(4) . . ?
O14 La2 O8 94.2(3) . . ?
O1 La2 O8 155.7(3) . . ?
O6 La2 O8 116.9(3) . . ?
O13 La2 O8 65.5(3) . . ?
O3 La2 O8 59.4(3) . . ?
N1 La2 O8 117.7(3) . . ?
O16 La2 O8 87.3(3) . . ?
O14 La2 N2 80.0(3) . . ?
O1 La2 N2 133.9(4) . . ?
O6 La2 N2 59.8(4) . . ?
O13 La2 N2 109.3(4) . . ?
O3 La2 N2 109.8(3) . . ?
N1 La2 N2 156.4(3) . . ?
O16 La2 N2 75.7(3) . . ?
O8 La2 N2 57.3(3) . . ?
O14 La2 O17 126.5(4) . . ?
O1 La2 O17 70.1(4) . . ?
O6 La2 O17 66.0(3) . . ?
O13 La2 O17 147.3(3) . . ?
O3 La2 O17 98.3(4) . . ?
N1 La2 O17 62.2(4) . . ?
O16 La2 O17 45.7(4) . . ?
O8 La2 O17 132.9(4) . . ?
N2 La2 O17 103.0(4) . . ?
O14 La2 Dy1 97.4(2) . . ?
O1 La2 Dy1 122.3(2) . . ?
O6 La2 Dy1 153.7(2) . . ?
O13 La2 Dy1 38.14(19) . . ?
O3 La2 Dy1 36.2(2) . . ?
N1 La2 Dy1 84.9(3) . . ?
O16 La2 Dy1 102.2(2) . . ?
O8 La2 Dy1 38.6(2) . . ?
N2 La2 Dy1 95.6(3) . . ?
O17 La2 Dy1 134.4(3) . . ?
C1 O1 La2 127.7(10) . . ?
C7 O3 Dy1 127.7(9) . . ?
C7 O3 La2 123.7(9) . . ?
Dy1 O3 La2 103.6(4) . . ?
C9 O4 Dy1 135.2(10) . . ?
C16 O6 La2 130.3(9) . . ?
C22 O8 Dy1 131.7(9) . . ?
C22 O8 La2 129.5(9) . . ?
Dy1 O8 La2 98.3(4) . . ?
C24 O9 Dy1 134.3(9) . . ?
C31 O11 Dy1 123.3(10) . . ?
C37 O13 Dy1 121.7(8) . . ?
C37 O13 La2 135.6(8) . . ?
Dy1 O13 La2 102.1(3) . . ?
C39 O14 La2 137.5(9) . . ?
N4 O16 La2 102.5(10) . . ?
N4 O17 La2 93.8(11) . . ?
Dy1 O19 H19C 106(6) . . ?
Dy1 O19 H19D 134(8) . . ?
H19C O19 H19D 108(5) . . ?
C2 N1 C6 118.4(13) . . ?
C2 N1 La2 118.8(9) . . ?
C6 N1 La2 121.0(10) . . ?
C17 N2 C21 116.8(12) . . ?
C17 N2 La2 118.9(9) . . ?
C21 N2 La2 124.0(9) . . ?
C32 N3 C36 120.1(12) . . ?
C32 N3 Dy1 118.8(9) . . ?
C36 N3 Dy1 121.1(10) . . ?
O16 N4 O18 122.6(18) . . ?
O16 N4 O17 117.9(17) . . ?
O18 N4 O17 119.5(19) . . ?
C50 N5 C46 119.7(14) . . ?
C50 N5 Dy1 117.0(12) . . ?
C46 N5 Dy1 123.0(11) . . ?
O2 C1 O1 125.0(16) . . ?
O2 C1 C2 121.2(17) . . ?
O1 C1 C2 113.7(16) . . ?
N1 C2 C3 124.1(14) . . ?
N1 C2 C1 116.2(15) . . ?
C3 C2 C1 119.5(16) . . ?
C2 C3 C4 118.0(15) . . ?
C2 C3 H3A 121.0 . . ?
C4 C3 H3A 121.0 . . ?
C3 C4 C5 117.7(17) . . ?
C3 C4 H4A 121.1 . . ?
C5 C4 H4A 121.1 . . ?
C6 C5 C4 120.5(17) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
N1 C6 C5 121.2(15) . . ?
N1 C6 C7 112.8(15) . . ?
C5 C6 C7 125.7(16) . . ?
O3 C7 C8 123.7(14) . . ?
O3 C7 C6 115.1(14) . . ?
C8 C7 C6 121.2(16) . . ?
C7 C8 C9 122.1(15) . . ?
C7 C8 H8A 119.0 . . ?
C9 C8 H8A 119.0 . . ?
O4 C9 C8 121.1(14) . . ?
O4 C9 C10 118.1(16) . . ?
C8 C9 C10 120.8(17) . . ?
C15 C10 C11 120.3(15) . . ?
C15 C10 C9 118.2(17) . . ?
C11 C10 C9 121.4(16) . . ?
C12 C11 C10 120.5(16) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C13 119.0(17) . . ?
C11 C12 H12A 120.5 . . ?
C13 C12 H12A 120.5 . . ?
C14 C13 C12 122.2(17) . . ?
C14 C13 H13A 118.9 . . ?
C12 C13 H13A 118.9 . . ?
C13 C14 C15 118.7(18) . . ?
C13 C14 H14A 120.7 . . ?
C15 C14 H14A 120.7 . . ?
O5 C15 C10 125.1(15) . . ?
O5 C15 C14 115.6(18) . . ?
C10 C15 C14 119.4(18) . . ?
O7 C16 O6 125.4(14) . . ?
O7 C16 C17 120.4(15) . . ?
O6 C16 C17 114.2(14) . . ?
N2 C17 C18 125.0(13) . . ?
N2 C17 C16 115.4(14) . . ?
C18 C17 C16 119.5(14) . . ?
C17 C18 C19 117.5(14) . . ?
C17 C18 H18A 121.2 . . ?
C19 C18 H18A 121.2 . . ?
C20 C19 C18 118.3(15) . . ?
C20 C19 H19A 120.9 . . ?
C18 C19 H19A 120.9 . . ?
C21 C20 C19 120.1(14) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
N2 C21 C20 122.1(13) . . ?
N2 C21 C22 114.4(14) . . ?
C20 C21 C22 123.4(14) . . ?
O8 C22 C23 126.6(14) . . ?
O8 C22 C21 114.7(13) . . ?
C23 C22 C21 118.8(14) . . ?
C22 C23 C24 127.3(15) . . ?
C22 C23 H23A 116.3 . . ?
C24 C23 H23A 116.3 . . ?
O9 C24 C23 122.2(14) . . ?
O9 C24 C25 113.0(14) . . ?
C23 C24 C25 124.7(16) . . ?
C30 C25 C26 114.7(14) . . ?
C30 C25 C24 124.9(15) . . ?
C26 C25 C24 120.4(15) . . ?
C27 C26 C25 124.4(18) . . ?
C27 C26 H26A 117.8 . . ?
C25 C26 H26A 117.8 . . ?
C26 C27 C28 115(2) . . ?
C26 C27 H27A 122.6 . . ?
C28 C27 H27A 122.6 . . ?
C29 C28 C27 124(2) . . ?
C29 C28 H28A 117.9 . . ?
C27 C28 H28A 117.9 . . ?
C28 C29 C30 120.0(18) . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
O10 C30 C25 120.9(14) . . ?
O10 C30 C29 117.2(15) . . ?
C25 C30 C29 121.8(16) . . ?
O12 C31 O11 125.4(14) . . ?
O12 C31 C32 119.7(16) . . ?
O11 C31 C32 114.8(16) . . ?
N3 C32 C33 122.6(13) . . ?
N3 C32 C31 115.0(16) . . ?
C33 C32 C31 122.3(15) . . ?
C32 C33 C34 117.4(14) . . ?
C32 C33 H33A 121.3 . . ?
C34 C33 H33A 121.3 . . ?
C35 C34 C33 118.9(14) . . ?
C35 C34 H34A 120.6 . . ?
C33 C34 H34A 120.6 . . ?
C36 C35 C34 120.6(13) . . ?
C36 C35 H35A 119.7 . . ?
C34 C35 H35A 119.7 . . ?
C35 C36 N3 120.3(13) . . ?
C35 C36 C37 125.6(13) . . ?
N3 C36 C37 114.1(13) . . ?
O13 C37 C38 123.8(13) . . ?
O13 C37 C36 115.7(11) . . ?
C38 C37 C36 120.0(14) . . ?
C37 C38 C39 124.2(14) . . ?
C37 C38 H38A 117.9 . . ?
C39 C38 H38A 117.9 . . ?
O14 C39 C38 123.5(12) . . ?
O14 C39 C40 115.0(13) . . ?
C38 C39 C40 121.4(14) . . ?
C45 C40 C41 119.6(14) . . ?
C45 C40 C39 120.6(15) . . ?
C41 C40 C39 119.8(14) . . ?
C42 C41 C40 121.9(15) . . ?
C42 C41 H41A 119.1 . . ?
C40 C41 H41A 119.1 . . ?
C43 C42 C41 117.3(16) . . ?
C43 C42 H42A 121.4 . . ?
C41 C42 H42A 121.4 . . ?
C44 C43 C42 122.2(15) . . ?
C44 C43 H43A 118.9 . . ?
C42 C43 H43A 118.9 . . ?
C43 C44 C45 121.1(15) . . ?
C43 C44 H44A 119.5 . . ?
C45 C44 H44A 119.5 . . ?
O15 C45 C40 124.7(14) . . ?
O15 C45 C44 117.3(14) . . ?
C40 C45 C44 118.0(15) . . ?
N5 C46 C47 121.5(15) . . ?
N5 C46 H46A 119.3 . . ?
C47 C46 H46A 119.3 . . ?
C48 C47 C46 119.8(17) . . ?
C48 C47 H47A 120.1 . . ?
C46 C47 H47A 120.1 . . ?
C47 C48 C49 121.9(19) . . ?
C47 C48 H48A 119.0 . . ?
C49 C48 H48A 119.0 . . ?
C48 C49 C50 115.0(17) . . ?
C48 C49 H49A 122.5 . . ?
C50 C49 H49A 122.5 . . ?
N5 C50 C49 121.8(16) . . ?
N5 C50 H50A 119.1 . . ?
C49 C50 H50A 119.1 . . ?
C1S N1S C5S 120.0(18) . . ?
C1S N1S H1SB 120.0 . . ?
C5S N1S H1SB 120.0 . . ?
N1S C1S C2S 123.0(19) . . ?
N1S C1S H1SA 118.5 . . ?
C2S C1S H1SA 118.5 . . ?
C3S C2S C1S 122(2) . . ?
C3S C2S H2SA 118.9 . . ?
C1S C2S H2SA 118.9 . . ?
C2S C3S C4S 119.1(18) . . ?
C2S C3S H3SA 120.5 . . ?
C4S C3S H3SA 120.5 . . ?
C3S C4S C5S 116.0(18) . . ?
C3S C4S H4SA 122.0 . . ?
C5S C4S H4SA 122.0 . . ?
N1S C5S C4S 119.5(19) . . ?
N1S C5S H5SA 120.3 . . ?
C4S C5S H5SA 120.3 . . ?
C6S N2S C7S 112.0(18) . . ?
N2S C6S C10S 124(2) . . ?
N2S C6S H6SA 117.8 . . ?
C10S C6S H6SA 117.8 . . ?
N2S C7S C8S 129(2) . . ?
N2S C7S H7SA 115.6 . . ?
C8S C7S H7SA 115.6 . . ?
C9S C8S C7S 116(2) . . ?
C9S C8S H8SA 121.8 . . ?
C7S C8S H8SA 121.8 . . ?
C8S C9S C10S 119(2) . . ?
C8S C9S H9SA 120.4 . . ?
C10S C9S H9SA 120.4 . . ?
C9S C10S C6S 119(2) . . ?
C9S C10S H10A 120.4 . . ?
C6S C10S H10A 120.4 . . ?
C11S N3S C15S 120.0 . . ?
C12S C11S N3S 120.0 . . ?
C12S C11S H11B 120.0 . . ?
N3S C11S H11B 120.0 . . ?
C11S C12S C13S 120.0 . . ?
C11S C12S H12B 120.0 . . ?
C13S C12S H12B 120.0 . . ?
C14S C13S C12S 120.0 . . ?
C14S C13S H13B 120.0 . . ?
C12S C13S H13B 120.0 . . ?
C13S C14S C15S 120.0 . . ?
C13S C14S H14B 120.0 . . ?
C15S C14S H14B 120.0 . . ?
C14S C15S N3S 120.0 . . ?
C14S C15S H15A 120.0 . . ?
N3S C15S H15A 120.0 . . ?
C16S N4S C20S 119.3(18) . . ?
C17S C16S N4S 125(2) . . ?
C17S C16S H16A 117.5 . . ?
N4S C16S H16A 117.5 . . ?
C16S C17S C18S 116(2) . . ?
C16S C17S H17A 122.0 . . ?
C18S C17S H17A 122.0 . . ?
C17S C18S C19S 123(2) . . ?
C17S C18S H18B 118.6 . . ?
C19S C18S H18B 118.6 . . ?
C20S C19S C18S 118(2) . . ?
C20S C19S H19B 121.2 . . ?
C18S C19S H19B 121.2 . . ?
C19S C20S N4S 119.3(19) . . ?
C19S C20S H20B 120.3 . . ?
N4S C20S H20B 120.3 . . ?
C21S N5S C25S 120.0 . . ?
N5S C21S C22S 120.0 . . ?
N5S C21S H21A 120.0 . . ?
C22S C21S H21A 120.0 . . ?
C23S C22S C21S 120.0 . . ?
C23S C22S H22A 120.0 . . ?
C21S C22S H22A 120.0 . . ?
C22S C23S C24S 120.0 . . ?
C22S C23S H23B 120.0 . . ?
C24S C23S H23B 120.0 . . ?
C25S C24S C23S 120.0 . . ?
C25S C24S H24A 120.0 . . ?
C23S C24S H24A 120.0 . . ?
C24S C25S N5S 120.0 . . ?
C24S C25S H25A 120.0 . . ?
N5S C25S H25A 120.0 . . ?

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 H1SB O1 0.88 3.11 3.527(19) 111.1 . yes
O19 H19C N2S 0.90(2) 2.02(4) 2.771(17) 141(6) . yes
O19 H19D N3S 0.90(2) 2.02(4) 2.745(16) 138(6) . yes

_refine_diff_density_max         0.862
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.128




_exptl_crystal_preparation       'Magnetic properties'
