# Supplementary Information (SI) for Molecular Systems Design & Engineering.
# 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_1
_audit_block_doi                 10.5517/ccdc.csd.cc2k8b7f
_database_code_depnum_ccdc_archive 'CCDC 2361494'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d4me00124a 2024
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-11-29 downloaded from the CCDC.
;

_audit_creation_date             2017-03-06T18:37:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C50 H42 N12 O40 S4 Sm2, 4(C10 H16 N2)'
_chemical_formula_sum            'C90 H106 N20 O40 S4 Sm2'
_chemical_formula_weight         2536.88

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   13.6528(3)
_cell_length_b                   25.0658(5)
_cell_length_c                   15.3632(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.3460(10)
_cell_angle_gamma                90
_cell_volume                     5201.89(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9330
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      30.96

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.62
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2588

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_T_max  0.7462

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_number            49055
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.305
_diffrn_reflns_theta_max         31.056
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_reflns_Friedel_coverage         0
_reflns_number_total             16113
_reflns_number_gt                13414
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         16113
_refine_ls_number_parameters     718
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.032
_refine_ls_wR_factor_ref         0.0818
_refine_ls_wR_factor_gt          0.0769
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.31
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.09

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Sm1 Sm 0.05330(2) 0.05975(2) 0.10886(2) 0.01447(3) Uani 1 1 d . . . . .
S1 S -0.12819(5) 0.08489(3) 0.25409(4) 0.02697(13) Uani 0.9 1 d . . P A 1
S12 S -0.0878(4) 0.1201(2) 0.2793(4) 0.0244(10) Uiso 0.1 1 d . . P A 2
S2 S 0.20226(5) -0.00158(3) 0.29765(4) 0.02728(14) Uani 0.86 1 d . . P B 1
S22 S 0.1947(3) 0.03947(19) 0.3304(3) 0.0316(9) Uiso 0.14 1 d . . P B 2
O1 O -0.09304(11) 0.07159(7) 0.00716(11) 0.0270(3) Uani 1 1 d . . . . .
O2 O -0.16341(11) 0.01157(6) -0.08959(11) 0.0264(3) Uani 1 1 d . . . . .
O3 O -0.28889(18) 0.22455(9) 0.07651(14) 0.0522(6) Uani 1 1 d . . . . .
O4 O -0.43782(16) 0.23633(8) 0.00868(15) 0.0499(5) Uani 1 1 d . . . . .
O5 O -0.49615(13) 0.03877(8) -0.23503(12) 0.0352(4) Uani 1 1 d . . . . .
O6 O -0.58442(12) 0.10542(8) -0.20124(13) 0.0402(5) Uani 1 1 d . . . . .
O7 O 0.11027(12) 0.07430(7) -0.03093(10) 0.0260(3) Uani 1 1 d . . . . .
O8 O 0.04187(12) 0.01630(6) -0.13196(11) 0.0269(3) Uani 1 1 d . . . . .
O9 O 0.31135(16) 0.21873(8) -0.12424(14) 0.0469(5) Uani 1 1 d . . . . .
O10 O 0.32941(14) 0.22658(8) -0.26076(14) 0.0432(5) Uani 1 1 d . . . . .
O11 O 0.05131(19) 0.05205(8) -0.43961(12) 0.0486(6) Uani 1 1 d . . . . .
O12 O 0.12950(17) 0.11970(9) -0.48019(12) 0.0495(5) Uani 1 1 d . . . . .
O13 O 0.21270(11) 0.10355(6) 0.15200(10) 0.0248(3) Uani 1 1 d . . . . .
O14 O 0.09419(12) 0.15850(7) 0.09447(11) 0.0292(4) Uani 1 1 d . . . . .
O15 O 0.52467(16) 0.17709(10) 0.28816(17) 0.0561(6) Uani 1 1 d . . . . .
O16 O 0.5741(2) 0.25360(12) 0.2471(2) 0.0839(9) Uani 1 1 d . . . . .
O17 O 0.2290(3) 0.32380(10) -0.03385(19) 0.0718(8) Uani 1 1 d . . . . .
O18 O 0.3712(3) 0.35419(10) 0.0237(2) 0.0828(10) Uani 1 1 d . . . . .
O19 O -0.05290(13) 0.10162(7) 0.19729(11) 0.0311(4) Uani 1 1 d . . . . .
O20 O 0.11431(12) 0.03094(7) 0.26011(10) 0.0304(4) Uani 1 1 d . . . . .
N1 N -0.36063(18) 0.21074(9) 0.02347(14) 0.0352(5) Uani 1 1 d . . . . .
N2 N -0.50796(14) 0.07894(8) -0.19252(13) 0.0263(4) Uani 1 1 d . . . . .
N3 N 0.29283(14) 0.20569(8) -0.20123(14) 0.0294(4) Uani 1 1 d . . . . .
N4 N 0.10211(16) 0.09186(9) -0.42358(12) 0.0306(4) Uani 1 1 d . . . . .
N5 N 0.51343(18) 0.21754(11) 0.24375(18) 0.0459(6) Uani 1 1 d . . . . .
N6 N 0.3064(3) 0.32036(10) 0.0168(2) 0.0558(8) Uani 1 1 d . . . . .
C1 C -0.16332(15) 0.05354(8) -0.04511(13) 0.0189(4) Uani 1 1 d . . . . .
C2 C -0.25849(14) 0.08507(8) -0.05749(13) 0.0176(4) Uani 1 1 d . . . . .
C3 C -0.26556(16) 0.13243(9) -0.01158(13) 0.0214(4) Uani 1 1 d . . . . .
H3A H -0.210978 0.145139 0.028486 0.026 Uiso 1 1 calc R U . . .
C4 C -0.35343(17) 0.16066(9) -0.02530(14) 0.0237(4) Uani 1 1 d . . . . .
C5 C -0.43466(16) 0.14452(9) -0.08365(14) 0.0243(4) Uani 1 1 d . . . . .
H5A H -0.494073 0.164774 -0.092935 0.029 Uiso 1 1 calc R U . . .
C6 C -0.42459(14) 0.09733(9) -0.12765(14) 0.0206(4) Uani 1 1 d . . . . .
C7 C -0.33914(15) 0.06700(8) -0.11566(13) 0.0186(4) Uani 1 1 d . . . . .
H7A H -0.335625 0.034403 -0.146605 0.022 Uiso 1 1 calc R U . . .
C8 C 0.08940(14) 0.05755(8) -0.10770(13) 0.0182(4) Uani 1 1 d . . . . .
C9 C 0.12690(14) 0.08975(8) -0.17925(12) 0.0166(4) Uani 1 1 d . . . . .
C10 C 0.18999(14) 0.13309(8) -0.15732(13) 0.0185(4) Uani 1 1 d . . . . .
H10A H 0.209672 0.142825 -0.097576 0.022 Uiso 1 1 calc R U . . .
C11 C 0.22305(15) 0.16142(8) -0.22423(14) 0.0206(4) Uani 1 1 d . . . . .
C12 C 0.19493(16) 0.14989(9) -0.31248(14) 0.0233(4) Uani 1 1 d . . . . .
H12A H 0.217375 0.170429 -0.357658 0.028 Uiso 1 1 calc R U . . .
C13 C 0.13231(16) 0.10677(9) -0.33097(13) 0.0216(4) Uani 1 1 d . . . . .
C14 C 0.09825(15) 0.07623(9) -0.26672(13) 0.0201(4) Uani 1 1 d . . . . .
H14A H 0.056026 0.046551 -0.282205 0.024 Uiso 1 1 calc R U . . .
C15 C 0.18232(16) 0.14918(9) 0.12370(13) 0.0212(4) Uani 1 1 d . . . . .
C16 C 0.25942(17) 0.19192(8) 0.12551(14) 0.0225(4) Uani 1 1 d . . . . .
C17 C 0.34782(17) 0.18623(9) 0.18316(15) 0.0253(4) Uani 1 1 d . . . . .
H17A H 0.357682 0.156496 0.221779 0.03 Uiso 1 1 calc R U . . .
C18 C 0.42044(19) 0.22435(10) 0.18322(17) 0.0325(5) Uani 1 1 d . . . . .
C19 C 0.4095(2) 0.26826(10) 0.12865(18) 0.0373(6) Uani 1 1 d . . . . .
H19A H 0.460543 0.294068 0.129066 0.045 Uiso 1 1 calc R U . . .
C20 C 0.3213(2) 0.27285(10) 0.07371(17) 0.0356(6) Uani 1 1 d . . . . .
C21 C 0.2454(2) 0.23601(9) 0.07019(16) 0.0298(5) Uani 1 1 d . . . . .
H21A H 0.185369 0.240698 0.031111 0.036 Uiso 1 1 calc R U . . .
C22 C -0.1985(2) 0.14374(13) 0.2656(2) 0.0505(8) Uani 0.9 1 d . . P A 1
H22A H -0.249863 0.135992 0.302251 0.076 Uiso 0.9 1 calc R U P A 1
H22B H -0.15475 0.17179 0.29341 0.076 Uiso 0.9 1 calc R U P A 1
H22C H -0.229707 0.155788 0.207417 0.076 Uiso 0.9 1 calc R U P A 1
C23 C -0.0664(2) 0.07884(14) 0.36221(18) 0.0451(7) Uani 0.9 1 d . . P A 1
H23A H -0.113674 0.067921 0.401145 0.068 Uiso 0.9 1 calc R U P A 1
H23B H -0.014077 0.051957 0.363958 0.068 Uiso 0.9 1 calc R U P A 1
H23C H -0.037148 0.113261 0.381841 0.068 Uiso 0.9 1 calc R U P A 1
C24 C 0.1865(2) -0.01277(15) 0.40989(18) 0.0528(9) Uani 0.86 1 d . . P B 1
H24A H 0.241964 -0.03406 0.439086 0.079 Uiso 0.86 1 calc R U P B 1
H24B H 0.184618 0.02157 0.440088 0.079 Uiso 0.86 1 calc R U P B 1
H24C H 0.124344 -0.031957 0.411931 0.079 Uiso 0.86 1 calc R U P B 1
C25 C 0.3073(2) 0.03893(18) 0.3158(2) 0.0637(11) Uani 0.86 1 d . . P B 1
H25A H 0.364622 0.017428 0.340425 0.095 Uiso 0.86 1 calc R U P B 1
H25B H 0.319327 0.05474 0.260025 0.095 Uiso 0.86 1 calc R U P B 1
H25C H 0.296813 0.067372 0.357291 0.095 Uiso 0.86 1 calc R U P B 1
C222 C -0.1985(2) 0.14374(13) 0.2656(2) 0.0505(8) Uani 0.1 1 d . . P A 2
H22D H -0.215912 0.155008 0.322491 0.076 Uiso 0.1 1 calc R U P A 2
H22E H -0.20226 0.17445 0.225761 0.076 Uiso 0.1 1 calc R U P A 2
H22F H -0.244936 0.11615 0.240134 0.076 Uiso 0.1 1 calc R U P A 2
C232 C -0.0664(2) 0.07884(14) 0.36221(18) 0.0451(7) Uani 0.1 1 d . . P A 2
H23D H -0.091714 0.0941 0.413315 0.068 Uiso 0.1 1 calc R U P A 2
H23E H -0.099805 0.044847 0.346375 0.068 Uiso 0.1 1 calc R U P A 2
H23F H 0.004985 0.072804 0.376651 0.068 Uiso 0.1 1 calc R U P A 2
C242 C 0.1865(2) -0.01277(15) 0.40989(18) 0.0528(9) Uani 0.14 1 d . . P B 2
H24D H 0.240081 -0.008577 0.459273 0.079 Uiso 0.14 1 calc R U P B 2
H24E H 0.122538 -0.010542 0.431496 0.079 Uiso 0.14 1 calc R U P B 2
H24F H 0.19249 -0.047568 0.382052 0.079 Uiso 0.14 1 calc R U P B 2
C252 C 0.3073(2) 0.03893(18) 0.3158(2) 0.0637(11) Uani 0.14 1 d . . P B 2
H25D H 0.349547 0.045544 0.372002 0.095 Uiso 0.14 1 calc R U P B 2
H25E H 0.323507 0.004075 0.292822 0.095 Uiso 0.14 1 calc R U P B 2
H25F H 0.318367 0.066848 0.273689 0.095 Uiso 0.14 1 calc R U P B 2
N7 N 0.34345(15) 0.07110(8) 0.01002(14) 0.0288(4) Uani 1 1 d . . . . .
H1 H 0.344611 0.083321 0.065244 0.035 Uiso 1 1 d R U . . .
H2 H 0.282721 0.060241 -0.014116 0.035 Uiso 1 1 d R U . . .
C26 C 0.42152(15) 0.03483(9) 0.00569(14) 0.0205(4) Uani 1 1 d . . . . .
C27 C 0.41258(14) -0.00454(9) -0.05988(14) 0.0212(4) Uani 1 1 d . . . . .
C28 C 0.50945(15) 0.03979(9) 0.06480(13) 0.0207(4) Uani 1 1 d . . . . .
C29 C 0.31828(16) -0.00670(11) -0.12479(16) 0.0302(5) Uani 1 1 d . . . . .
H29A H 0.264754 -0.021256 -0.095773 0.045 Uiso 1 1 calc R U . . .
H29B H 0.328271 -0.029608 -0.174448 0.045 Uiso 1 1 calc R U . . .
H29C H 0.300635 0.029348 -0.146268 0.045 Uiso 1 1 calc R U . . .
C30 C 0.51660(19) 0.08433(11) 0.13188(17) 0.0334(5) Uani 1 1 d . . . . .
H30A H 0.586171 0.090179 0.156215 0.05 Uiso 1 1 calc R U . . .
H30B H 0.479269 0.074546 0.179374 0.05 Uiso 1 1 calc R U . . .
H30C H 0.488985 0.11713 0.103488 0.05 Uiso 1 1 calc R U . . .
N8 N 0.5101(2) 0.11096(11) 0.4781(2) 0.0569(7) Uani 1 1 d . . . . .
H3 H 0.571072 0.125389 0.48851 0.068 Uiso 1 1 d R U . . .
H4 H 0.497342 0.125309 0.42392 0.068 Uiso 1 1 d R U . . .
C31 C 0.43816(19) 0.03440(11) 0.53976(16) 0.0343(5) Uani 1 1 d . . . . .
C32 C 0.5054(2) 0.05518(11) 0.48774(18) 0.0357(6) Uani 1 1 d . . . . .
C33 C 0.56719(19) 0.02111(11) 0.44764(16) 0.0337(5) Uani 1 1 d . . . . .
C34 C 0.3745(2) 0.07328(13) 0.5798(2) 0.0466(7) Uani 1 1 d . . . . .
H34A H 0.341431 0.055032 0.623826 0.07 Uiso 1 1 calc R U . . .
H34B H 0.324682 0.088033 0.533718 0.07 Uiso 1 1 calc R U . . .
H34C H 0.415753 0.102234 0.60793 0.07 Uiso 1 1 calc R U . . .
C35 C 0.6365(2) 0.04513(14) 0.3892(2) 0.0468(7) Uani 1 1 d . . . . .
H35D H 0.676633 0.016791 0.368176 0.07 Uiso 1 1 calc R U . . .
H35E H 0.680101 0.071196 0.423049 0.07 Uiso 1 1 calc R U . . .
H35F H 0.597627 0.0629 0.338865 0.07 Uiso 1 1 calc R U . . .
N9 N 0.2901(2) 0.19289(11) 0.44142(18) 0.0544(7) Uani 1 1 d . . . . .
H5 H 0.280723 0.214408 0.486394 0.065 Uiso 1 1 d R U . . .
H6 H 0.248633 0.166838 0.453314 0.065 Uiso 1 1 d R U . . .
N10 N 0.2123(2) 0.35797(10) 0.19220(17) 0.0528(7) Uani 1 1 d . . . . .
H7 H 0.238531 0.334631 0.157491 0.063 Uiso 1 1 d R U . . .
H8 H 0.220501 0.393161 0.202431 0.063 Uiso 1 1 d R U . . .
C36 C 0.2693(2) 0.23537(11) 0.37936(18) 0.0363(6) Uani 1 1 d . . . . .
C37 C 0.3408(2) 0.27471(11) 0.37494(19) 0.0377(6) Uani 1 1 d . . . . .
C38 C 0.3218(2) 0.31550(10) 0.31226(18) 0.0362(6) Uani 1 1 d . . . . .
C39 C 0.2311(2) 0.31681(10) 0.25679(17) 0.0327(5) Uani 1 1 d . . . . .
C40 C 0.15982(19) 0.27726(10) 0.26131(17) 0.0320(5) Uani 1 1 d . . . . .
C41 C 0.1801(2) 0.23604(10) 0.32208(17) 0.0333(5) Uani 1 1 d . . . . .
C42 C 0.4363(3) 0.27236(17) 0.4391(3) 0.0638(10) Uani 1 1 d . . . . .
H42C H 0.481078 0.300625 0.425036 0.096 Uiso 1 1 calc R U . . .
H42A H 0.467865 0.23755 0.434527 0.096 Uiso 1 1 calc R U . . .
H42B H 0.421705 0.277377 0.49915 0.096 Uiso 1 1 calc R U . . .
C43 C 0.3966(3) 0.35800(13) 0.3011(2) 0.0545(9) Uani 1 1 d . . . . .
H43A H 0.45645 0.352208 0.343656 0.082 Uiso 1 1 calc R U . . .
H43B H 0.368778 0.393129 0.311116 0.082 Uiso 1 1 calc R U . . .
H43C H 0.413455 0.356389 0.241285 0.082 Uiso 1 1 calc R U . . .
C44 C 0.0633(2) 0.28021(13) 0.1994(2) 0.0478(7) Uani 1 1 d . . . . .
H44A H 0.040677 0.244808 0.183384 0.072 Uiso 1 1 d R U . . .
H44B H 0.074127 0.299368 0.147574 0.072 Uiso 1 1 d R U . . .
H44C H 0.013877 0.298438 0.226694 0.072 Uiso 1 1 d R U . . .
C45 C 0.1061(3) 0.19176(12) 0.3275(2) 0.0490(8) Uani 1 1 d . . . . .
H45A H 0.074429 0.196591 0.380247 0.073 Uiso 1 1 calc R U . . .
H45B H 0.14023 0.157271 0.330529 0.073 Uiso 1 1 calc R U . . .
H45C H 0.055623 0.1927 0.275171 0.073 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Sm1 O8 2.3626(15) 3 ?
Sm1 O1 2.3696(15) . ?
Sm1 O19 2.3709(16) . ?
Sm1 O2 2.3819(15) 3 ?
Sm1 O7 2.4155(15) . ?
Sm1 O13 2.4417(15) . ?
Sm1 O20 2.4603(15) . ?
Sm1 O14 2.5540(17) . ?
Sm1 C15 2.839(2) . ?
Sm1 Sm1 4.5680(2) 3 ?
S1 O19 1.5014(18) . ?
S1 C23 1.757(3) . ?
S1 C22 1.783(3) . ?
S12 O19 1.485(6) . ?
S12 C222 1.609(6) . ?
S12 C232 1.634(6) . ?
S2 O20 1.4959(17) . ?
S2 C25 1.746(4) . ?
S2 C24 1.791(3) . ?
S22 O20 1.440(5) . ?
S22 C252 1.585(6) . ?
S22 C242 1.805(6) . ?
O1 C1 1.244(3) . ?
O2 C1 1.254(3) . ?
O3 N1 1.229(3) . ?
O4 N1 1.227(3) . ?
O5 N2 1.223(3) . ?
O6 N2 1.228(2) . ?
O7 C8 1.245(3) . ?
O8 C8 1.249(3) . ?
O9 N3 1.218(3) . ?
O10 N3 1.222(3) . ?
O11 N4 1.220(3) . ?
O12 N4 1.216(3) . ?
O13 C15 1.271(3) . ?
O14 C15 1.244(3) . ?
O15 N5 1.219(4) . ?
O16 N5 1.222(3) . ?
O17 N6 1.222(4) . ?
O18 N6 1.219(4) . ?
N1 C4 1.472(3) . ?
N2 C6 1.474(3) . ?
N3 C11 1.472(3) . ?
N4 C13 1.471(3) . ?
N5 C18 1.471(4) . ?
N6 C20 1.474(4) . ?
C1 C2 1.509(3) . ?
C2 C7 1.389(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.382(3) . ?
C3 H3A 0.95 . ?
C4 C5 1.381(3) . ?
C5 C6 1.379(3) . ?
C5 H5A 0.95 . ?
C6 C7 1.382(3) . ?
C7 H7A 0.95 . ?
C8 C9 1.512(3) . ?
C9 C14 1.386(3) . ?
C9 C10 1.397(3) . ?
C10 C11 1.378(3) . ?
C10 H10A 0.95 . ?
C11 C12 1.385(3) . ?
C12 C13 1.382(3) . ?
C12 H12A 0.95 . ?
C13 C14 1.382(3) . ?
C14 H14A 0.95 . ?
C15 C16 1.499(3) . ?
C16 C21 1.390(3) . ?
C16 C17 1.397(3) . ?
C17 C18 1.377(3) . ?
C17 H17A 0.95 . ?
C18 C19 1.379(4) . ?
C19 C20 1.372(4) . ?
C19 H19A 0.95 . ?
C20 C21 1.383(4) . ?
C21 H21A 0.95 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C222 H22D 0.98 . ?
C222 H22E 0.98 . ?
C222 H22F 0.98 . ?
C232 H23D 0.98 . ?
C232 H23E 0.98 . ?
C232 H23F 0.98 . ?
C242 H24D 0.98 . ?
C242 H24E 0.98 . ?
C242 H24F 0.98 . ?
C252 H25D 0.98 . ?
C252 H25E 0.98 . ?
C252 H25F 0.98 . ?
N7 C26 1.410(3) . ?
N7 H1 0.8999 . ?
N7 H2 0.8999 . ?
C26 C28 1.402(3) . ?
C26 C27 1.403(3) . ?
C27 C28 1.394(3) 3_655 ?
C27 C29 1.511(3) . ?
C28 C30 1.513(3) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
N8 C32 1.409(4) . ?
N8 H3 0.9 . ?
N8 H4 0.9 . ?
C31 C32 1.402(4) . ?
C31 C33 1.408(4) 3_656 ?
C31 C34 1.496(4) . ?
C32 C33 1.404(4) . ?
C33 C35 1.520(4) . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35D 0.98 . ?
C35 H35E 0.98 . ?
C35 H35F 0.98 . ?
N9 C36 1.430(4) . ?
N9 H5 0.9001 . ?
N9 H6 0.8999 . ?
N10 C39 1.429(4) . ?
N10 H7 0.9 . ?
N10 H8 0.9001 . ?
C36 C41 1.395(4) . ?
C36 C37 1.397(4) . ?
C37 C38 1.403(4) . ?
C37 C42 1.517(4) . ?
C38 C39 1.398(4) . ?
C38 C43 1.503(4) . ?
C39 C40 1.398(3) . ?
C40 C41 1.393(4) . ?
C40 C44 1.510(4) . ?
C41 C45 1.511(4) . ?
C42 H42C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 H44A 0.96 . ?
C44 H44B 0.96 . ?
C44 H44C 0.9601 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?

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
O8 Sm1 O1 76.74(6) 3 . ?
O8 Sm1 O19 82.86(6) 3 . ?
O1 Sm1 O19 78.18(6) . . ?
O8 Sm1 O2 77.52(6) 3 3 ?
O1 Sm1 O2 119.93(6) . 3 ?
O19 Sm1 O2 148.54(6) . 3 ?
O8 Sm1 O7 120.69(6) 3 . ?
O1 Sm1 O7 75.19(6) . . ?
O19 Sm1 O7 138.18(6) . . ?
O2 Sm1 O7 73.28(6) 3 . ?
O8 Sm1 O13 144.09(5) 3 . ?
O1 Sm1 O13 139.09(5) . . ?
O19 Sm1 O13 103.92(6) . . ?
O2 Sm1 O13 79.48(5) 3 . ?
O7 Sm1 O13 77.53(5) . . ?
O8 Sm1 O20 74.90(6) 3 . ?
O1 Sm1 O20 142.84(6) . . ?
O19 Sm1 O20 74.94(6) . . ?
O2 Sm1 O20 76.33(6) 3 . ?
O7 Sm1 O20 140.85(5) . . ?
O13 Sm1 O20 73.11(5) . . ?
O8 Sm1 O14 157.95(6) 3 . ?
O1 Sm1 O14 89.75(6) . . ?
O19 Sm1 O14 77.30(6) . . ?
O2 Sm1 O14 124.53(5) 3 . ?
O7 Sm1 O14 70.98(6) . . ?
O13 Sm1 O14 52.44(5) . . ?
O20 Sm1 O14 108.55(6) . . ?
O8 Sm1 C15 166.70(6) 3 . ?
O1 Sm1 C15 114.08(6) . . ?
O19 Sm1 C15 91.63(6) . . ?
O2 Sm1 C15 101.95(6) 3 . ?
O7 Sm1 C15 71.11(6) . . ?
O13 Sm1 C15 26.52(6) . . ?
O20 Sm1 C15 92.00(6) . . ?
O14 Sm1 C15 25.98(6) . . ?
O8 Sm1 Sm1 57.12(4) 3 3 ?
O1 Sm1 Sm1 56.68(4) . 3 ?
O19 Sm1 Sm1 123.61(4) . 3 ?
O2 Sm1 Sm1 63.67(4) 3 3 ?
O7 Sm1 Sm1 63.73(4) . 3 ?
O13 Sm1 Sm1 132.09(4) . 3 ?
O20 Sm1 Sm1 121.82(4) . 3 ?
O14 Sm1 Sm1 128.50(4) . 3 ?
C15 Sm1 Sm1 134.79(4) . 3 ?
O19 S1 C23 107.37(13) . . ?
O19 S1 C22 104.52(13) . . ?
C23 S1 C22 99.74(15) . . ?
O19 S12 C222 114.5(4) . . ?
O19 S12 C232 114.9(4) . . ?
C222 S12 C232 113.2(4) . . ?
O20 S2 C25 109.84(15) . . ?
O20 S2 C24 104.76(13) . . ?
C25 S2 C24 98.49(17) . . ?
O20 S22 C252 122.8(3) . . ?
O20 S22 C242 106.5(3) . . ?
C252 S22 C242 104.2(3) . . ?
C1 O1 Sm1 151.39(15) . . ?
C1 O2 Sm1 138.28(14) . 3 ?
C8 O7 Sm1 137.08(14) . . ?
C8 O8 Sm1 153.73(14) . 3 ?
C15 O13 Sm1 94.47(12) . . ?
C15 O14 Sm1 89.93(13) . . ?
S12 O19 Sm1 157.4(2) . . ?
S1 O19 Sm1 137.44(11) . . ?
S22 O20 Sm1 141.4(2) . . ?
S2 O20 Sm1 131.83(10) . . ?
O4 N1 O3 123.8(2) . . ?
O4 N1 C4 118.1(2) . . ?
O3 N1 C4 118.1(2) . . ?
O5 N2 O6 124.2(2) . . ?
O5 N2 C6 118.01(18) . . ?
O6 N2 C6 117.7(2) . . ?
O9 N3 O10 124.2(2) . . ?
O9 N3 C11 118.13(19) . . ?
O10 N3 C11 117.6(2) . . ?
O12 N4 O11 123.4(2) . . ?
O12 N4 C13 118.3(2) . . ?
O11 N4 C13 118.33(19) . . ?
O15 N5 O16 124.2(3) . . ?
O15 N5 C18 118.5(2) . . ?
O16 N5 C18 117.3(3) . . ?
O18 N6 O17 123.8(3) . . ?
O18 N6 C20 118.4(3) . . ?
O17 N6 C20 117.8(3) . . ?
O1 C1 O2 126.64(19) . . ?
O1 C1 C2 117.40(19) . . ?
O2 C1 C2 115.96(18) . . ?
C7 C2 C3 119.82(18) . . ?
C7 C2 C1 119.86(18) . . ?
C3 C2 C1 120.32(18) . . ?
C4 C3 C2 118.82(19) . . ?
C4 C3 H3A 120.6 . . ?
C2 C3 H3A 120.6 . . ?
C5 C4 C3 123.1(2) . . ?
C5 C4 N1 118.3(2) . . ?
C3 C4 N1 118.6(2) . . ?
C6 C5 C4 116.20(19) . . ?
C6 C5 H5A 121.9 . . ?
C4 C5 H5A 121.9 . . ?
C5 C6 C7 123.28(19) . . ?
C5 C6 N2 118.53(18) . . ?
C7 C6 N2 118.17(19) . . ?
C6 C7 C2 118.76(19) . . ?
C6 C7 H7A 120.6 . . ?
C2 C7 H7A 120.6 . . ?
O7 C8 O8 126.82(19) . . ?
O7 C8 C9 116.97(18) . . ?
O8 C8 C9 116.20(18) . . ?
C14 C9 C10 120.10(18) . . ?
C14 C9 C8 119.78(18) . . ?
C10 C9 C8 120.13(17) . . ?
C11 C10 C9 118.56(19) . . ?
C11 C10 H10A 120.7 . . ?
C9 C10 H10A 120.7 . . ?
C10 C11 C12 123.3(2) . . ?
C10 C11 N3 118.69(19) . . ?
C12 C11 N3 118.05(19) . . ?
C13 C12 C11 116.09(19) . . ?
C13 C12 H12A 122 . . ?
C11 C12 H12A 122 . . ?
C14 C13 C12 123.28(19) . . ?
C14 C13 N4 118.3(2) . . ?
C12 C13 N4 118.41(19) . . ?
C13 C14 C9 118.7(2) . . ?
C13 C14 H14A 120.7 . . ?
C9 C14 H14A 120.7 . . ?
O14 C15 O13 122.9(2) . . ?
O14 C15 C16 120.8(2) . . ?
O13 C15 C16 116.30(19) . . ?
O14 C15 Sm1 64.09(12) . . ?
O13 C15 Sm1 59.02(11) . . ?
C16 C15 Sm1 172.41(15) . . ?
C21 C16 C17 119.9(2) . . ?
C21 C16 C15 121.5(2) . . ?
C17 C16 C15 118.58(19) . . ?
C18 C17 C16 119.0(2) . . ?
C18 C17 H17A 120.5 . . ?
C16 C17 H17A 120.5 . . ?
C17 C18 C19 122.6(3) . . ?
C17 C18 N5 118.4(2) . . ?
C19 C18 N5 119.0(2) . . ?
C20 C19 C18 116.7(2) . . ?
C20 C19 H19A 121.7 . . ?
C18 C19 H19A 121.7 . . ?
C19 C20 C21 123.7(2) . . ?
C19 C20 N6 117.7(3) . . ?
C21 C20 N6 118.6(3) . . ?
C20 C21 C16 118.1(2) . . ?
C20 C21 H21A 121 . . ?
C16 C21 H21A 121 . . ?
S1 C22 H22A 109.5 . . ?
S1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S1 C23 H23A 109.5 . . ?
S1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S2 C25 H25A 109.5 . . ?
S2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
S2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S12 C222 H22D 109.5 . . ?
S12 C222 H22E 109.5 . . ?
H22D C222 H22E 109.5 . . ?
S12 C222 H22F 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
S12 C232 H23D 109.5 . . ?
S12 C232 H23E 109.5 . . ?
H23D C232 H23E 109.5 . . ?
S12 C232 H23F 109.5 . . ?
H23D C232 H23F 109.5 . . ?
H23E C232 H23F 109.5 . . ?
S22 C242 H24D 109.5 . . ?
S22 C242 H24E 109.5 . . ?
H24D C242 H24E 109.5 . . ?
S22 C242 H24F 109.5 . . ?
H24D C242 H24F 109.5 . . ?
H24E C242 H24F 109.5 . . ?
S22 C252 H25D 109.5 . . ?
S22 C252 H25E 109.5 . . ?
H25D C252 H25E 109.5 . . ?
S22 C252 H25F 109.5 . . ?
H25D C252 H25F 109.5 . . ?
H25E C252 H25F 109.5 . . ?
C26 N7 H1 110.7 . . ?
C26 N7 H2 116.3 . . ?
H1 N7 H2 112.4 . . ?
C28 C26 C27 120.31(19) . . ?
C28 C26 N7 119.6(2) . . ?
C27 C26 N7 120.00(19) . . ?
C28 C27 C26 119.82(18) 3_655 . ?
C28 C27 C29 121.7(2) 3_655 . ?
C26 C27 C29 118.45(19) . . ?
C27 C28 C26 119.85(19) 3_655 . ?
C27 C28 C30 122.04(19) 3_655 . ?
C26 C28 C30 118.11(19) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 N8 H3 115.8 . . ?
C32 N8 H4 119.2 . . ?
H3 N8 H4 93.1 . . ?
C32 C31 C33 119.8(3) . 3_656 ?
C32 C31 C34 117.4(3) . . ?
C33 C31 C34 122.9(3) 3_656 . ?
C31 C32 C33 120.6(2) . . ?
C31 C32 N8 118.2(3) . . ?
C33 C32 N8 121.2(3) . . ?
C32 C33 C31 119.6(2) . 3_656 ?
C32 C33 C35 118.9(3) . . ?
C31 C33 C35 121.5(3) 3_656 . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35D 109.5 . . ?
C33 C35 H35E 109.5 . . ?
H35D C35 H35E 109.5 . . ?
C33 C35 H35F 109.5 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
C36 N9 H5 91.7 . . ?
C36 N9 H6 127.3 . . ?
H5 N9 H6 96.6 . . ?
C39 N10 H7 84 . . ?
C39 N10 H8 125.5 . . ?
H7 N10 H8 133.7 . . ?
C41 C36 C37 120.9(3) . . ?
C41 C36 N9 120.0(3) . . ?
C37 C36 N9 119.0(3) . . ?
C36 C37 C38 119.2(3) . . ?
C36 C37 C42 118.8(3) . . ?
C38 C37 C42 122.0(3) . . ?
C39 C38 C37 119.6(2) . . ?
C39 C38 C43 118.1(3) . . ?
C37 C38 C43 122.3(3) . . ?
C40 C39 C38 121.0(2) . . ?
C40 C39 N10 119.4(3) . . ?
C38 C39 N10 119.6(2) . . ?
C41 C40 C39 119.2(3) . . ?
C41 C40 C44 121.9(2) . . ?
C39 C40 C44 119.0(3) . . ?
C40 C41 C36 120.1(2) . . ?
C40 C41 C45 120.8(3) . . ?
C36 C41 C45 119.1(3) . . ?
C37 C42 H42C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
H42C C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42C C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.6 . . ?
C40 C44 H44B 108.8 . . ?
H44A C44 H44B 109.4 . . ?
C40 C44 H44C 110.7 . . ?
H44A C44 H44C 109.4 . . ?
H44B C44 H44C 109 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

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
N7 H2 O7 0.9 2.36 3.155(3) 147.7 .
N7 H1 O13 0.9 2.44 3.120(3) 132.2 .
N8 H3 O17 0.9 2.57 3.434(4) 161.3 4_666
N8 H4 O15 0.9 2.53 3.386(4) 159.3 .
N9 H5 O3 0.9 2.35 3.225(4) 162.8 4_666
N9 H6 O12 0.9 2.36 3.223(3) 160.8 1_556
N10 H7 N6 0.9 2.5 3.287(4) 146.6 .
N10 H8 S2 0.9 2.84 3.705(3) 161.2 2



# END of CIF
####################################################################### 
# 
# 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_2
_audit_block_doi                 10.5517/ccdc.csd.cc2k8b8g
_database_code_depnum_ccdc_archive 'CCDC 2361495'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d4me00124a 2024
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-11-29 downloaded from the CCDC.
;

_audit_creation_date             2017-03-06T18:42:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C50 H42 Gd2 N12 O40 S4, 4(C10 H16 N2)'
_chemical_formula_sum            'C90 H106 Gd2 N20 O40 S4'
_chemical_formula_weight         2550.68

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   13.6059(6)
_cell_length_b                   24.9355(10)
_cell_length_c                   15.2921(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.3190(10)
_cell_angle_gamma                90
_cell_volume                     5133.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.05

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.65
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2596

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.6486
_exptl_absorpt_correction_T_max  0.7454

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_number            54280
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.314
_diffrn_reflns_theta_max         26.424
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             10506
_reflns_number_gt                8203
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+8.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10506
_refine_ls_number_parameters     719
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.04
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.674
_refine_diff_density_min         -0.76
_refine_diff_density_rms         0.109

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Gd1 Gd 0.05378(2) 0.05930(2) 0.10904(2) 0.01418(7) Uani 1 1 d . . . . .
S1 S -0.12671(9) 0.08404(5) 0.25376(8) 0.0234(3) Uani 0.89 1 d . . P A 1
S12 S -0.0821(11) 0.1232(6) 0.2743(10) 0.055(4) Uiso 0.11 1 d . . P A 2
S2 S 0.20225(9) -0.00222(5) 0.29659(8) 0.0229(3) Uani 0.84 1 d . . P B 1
S22 S 0.1947(6) 0.0379(3) 0.3264(5) 0.0311(16) Uiso 0.16 1 d . . P B 2
O1 O -0.0919(2) 0.07235(12) 0.00878(19) 0.0245(7) Uani 1 1 d . . . . .
O2 O -0.1611(2) 0.01175(11) -0.0881(2) 0.0238(7) Uani 1 1 d . . . . .
O3 O -0.2900(3) 0.22530(14) 0.0773(2) 0.0465(10) Uani 1 1 d . . . . .
O4 O -0.4385(3) 0.23737(14) 0.0080(2) 0.0416(9) Uani 1 1 d . . . . .
O5 O -0.4954(2) 0.03809(13) -0.2350(2) 0.0292(7) Uani 1 1 d . . . . .
O6 O -0.5840(2) 0.10555(13) -0.2024(2) 0.0328(8) Uani 1 1 d . . . . .
O7 O 0.1105(2) 0.07478(12) -0.02936(19) 0.0227(7) Uani 1 1 d . . . . .
O8 O 0.0415(2) 0.01590(11) -0.13078(19) 0.0238(7) Uani 1 1 d . . . . .
O9 O 0.3124(3) 0.21933(13) -0.1239(2) 0.0373(8) Uani 1 1 d . . . . .
O10 O 0.3305(2) 0.22720(13) -0.2612(2) 0.0347(8) Uani 1 1 d . . . . .
O11 O 0.0512(3) 0.05191(14) -0.4398(2) 0.0403(9) Uani 1 1 d . . . . .
O12 O 0.1311(3) 0.11929(15) -0.4812(2) 0.0423(9) Uani 1 1 d . . . . .
O13 O 0.2116(2) 0.10265(11) 0.15229(19) 0.0211(6) Uani 1 1 d . . . . .
O14 O 0.0923(2) 0.15798(12) 0.0952(2) 0.0266(7) Uani 1 1 d . . . . .
O15 O 0.5246(3) 0.17715(16) 0.2889(3) 0.0467(10) Uani 1 1 d . . . . .
O16 O 0.5739(3) 0.25421(19) 0.2482(3) 0.0734(14) Uani 1 1 d . . . . .
O17 O 0.2277(4) 0.32386(16) -0.0352(3) 0.0614(12) Uani 1 1 d . . . . .
O18 O 0.3703(4) 0.35464(16) 0.0228(3) 0.0699(14) Uani 1 1 d . . . . .
O19 O -0.0504(2) 0.10133(12) 0.1979(2) 0.0287(7) Uani 1 1 d . . . . .
O20 O 0.1142(2) 0.03016(13) 0.25911(19) 0.0298(7) Uani 1 1 d . . . . .
N1 N -0.3617(3) 0.21142(15) 0.0238(3) 0.0304(9) Uani 1 1 d . . . . .
N2 N -0.5071(3) 0.07881(15) -0.1930(2) 0.0231(8) Uani 1 1 d . . . . .
N3 N 0.2934(2) 0.20620(14) -0.2009(3) 0.0231(8) Uani 1 1 d . . . . .
N4 N 0.1030(3) 0.09148(15) -0.4241(2) 0.0268(8) Uani 1 1 d . . . . .
N5 N 0.5131(3) 0.21780(19) 0.2447(3) 0.0410(11) Uani 1 1 d . . . . .
N6 N 0.3054(5) 0.32023(18) 0.0156(3) 0.0500(14) Uani 1 1 d . . . . .
C1 C -0.1624(3) 0.05387(17) -0.0437(3) 0.0187(9) Uani 1 1 d . . . . .
C2 C -0.2581(3) 0.08546(16) -0.0566(3) 0.0171(8) Uani 1 1 d . . . . .
C3 C -0.2659(3) 0.13294(16) -0.0103(3) 0.0193(9) Uani 1 1 d . . . . .
H3A H -0.211574 0.145706 0.030431 0.023 Uiso 1 1 calc R U . . .
C4 C -0.3538(3) 0.16104(16) -0.0248(3) 0.0218(9) Uani 1 1 d . . . . .
C5 C -0.4347(3) 0.14485(16) -0.0834(3) 0.0202(9) Uani 1 1 d . . . . .
H5A H -0.494351 0.16514 -0.093083 0.024 Uiso 1 1 calc R U . . .
C6 C -0.4239(3) 0.09739(16) -0.1273(3) 0.0184(9) Uani 1 1 d . . . . .
C7 C -0.3381(3) 0.06725(15) -0.1149(3) 0.0172(8) Uani 1 1 d . . . . .
H7A H -0.334157 0.034501 -0.145968 0.021 Uiso 1 1 calc R U . . .
C8 C 0.0892(3) 0.05745(17) -0.1071(3) 0.0169(8) Uani 1 1 d . . . . .
C9 C 0.1269(3) 0.08993(16) -0.1789(3) 0.0164(8) Uani 1 1 d . . . . .
C10 C 0.1902(3) 0.13320(16) -0.1568(3) 0.0171(8) Uani 1 1 d . . . . .
H10A H 0.20991 0.142992 -0.09675 0.02 Uiso 1 1 calc R U . . .
C11 C 0.2236(3) 0.16159(16) -0.2242(3) 0.0171(8) Uani 1 1 d . . . . .
C12 C 0.1956(3) 0.14973(16) -0.3123(3) 0.0194(9) Uani 1 1 d . . . . .
H12A H 0.21834 0.170323 -0.357692 0.023 Uiso 1 1 calc R U . . .
C13 C 0.1332(3) 0.10666(16) -0.3313(3) 0.0192(9) Uani 1 1 d . . . . .
C14 C 0.0986(3) 0.07617(17) -0.2663(3) 0.0192(9) Uani 1 1 d . . . . .
H14A H 0.056192 0.046333 -0.281721 0.023 Uiso 1 1 calc R U . . .
C15 C 0.1812(3) 0.14865(16) 0.1244(3) 0.0192(9) Uani 1 1 d . . . . .
C16 C 0.2589(3) 0.19157(16) 0.1255(3) 0.0214(9) Uani 1 1 d . . . . .
C17 C 0.3471(3) 0.18602(17) 0.1837(3) 0.0230(9) Uani 1 1 d . . . . .
H17A H 0.356834 0.156282 0.22279 0.028 Uiso 1 1 calc R U . . .
C18 C 0.4197(3) 0.22439(18) 0.1834(3) 0.0288(11) Uani 1 1 d . . . . .
C19 C 0.4085(4) 0.26829(19) 0.1285(3) 0.0365(12) Uani 1 1 d . . . . .
H19A H 0.459763 0.294213 0.128974 0.044 Uiso 1 1 calc R U . . .
C20 C 0.3206(4) 0.27306(18) 0.0731(3) 0.0340(12) Uani 1 1 d . . . . .
C21 C 0.2445(4) 0.23572(17) 0.0701(3) 0.0277(10) Uani 1 1 d . . . . .
H21A H 0.184148 0.240322 0.031077 0.033 Uiso 1 1 calc R U . . .
C22 C -0.1970(4) 0.1429(2) 0.2657(3) 0.0408(13) Uani 0.89 1 d . . P A 1
H22A H -0.24906 0.134857 0.301867 0.061 Uiso 0.89 1 calc R U P A 1
H22B H -0.153198 0.170859 0.294637 0.061 Uiso 0.89 1 calc R U P A 1
H22C H -0.227505 0.15544 0.207352 0.061 Uiso 0.89 1 calc R U P A 1
C23 C -0.0657(4) 0.0782(2) 0.3629(3) 0.0406(13) Uani 0.89 1 d . . P A 1
H23A H -0.113369 0.066895 0.401582 0.061 Uiso 0.89 1 calc R U P A 1
H23B H -0.012576 0.051451 0.365123 0.061 Uiso 0.89 1 calc R U P A 1
H23C H -0.03712 0.112922 0.382886 0.061 Uiso 0.89 1 calc R U P A 1
C24 C 0.1860(4) -0.0139(2) 0.4092(3) 0.0465(15) Uani 0.84 1 d . . P B 1
H24A H 0.241736 -0.035245 0.438544 0.07 Uiso 0.84 1 calc R U P B 1
H24B H 0.1836 0.020477 0.439806 0.07 Uiso 0.84 1 calc R U P B 1
H24C H 0.123758 -0.03343 0.410895 0.07 Uiso 0.84 1 calc R U P B 1
C25 C 0.3068(4) 0.0385(3) 0.3163(4) 0.0613(19) Uani 0.84 1 d . . P B 1
H25A H 0.364289 0.01684 0.340936 0.092 Uiso 0.84 1 calc R U P B 1
H25B H 0.319277 0.05484 0.260698 0.092 Uiso 0.84 1 calc R U P B 1
H25C H 0.295659 0.066701 0.358382 0.092 Uiso 0.84 1 calc R U P B 1
C222 C -0.1970(4) 0.1429(2) 0.2657(3) 0.0408(13) Uani 0.11 1 d . . P A 2
H22D H -0.209998 0.157163 0.322673 0.061 Uiso 0.11 1 calc R U P A 2
H22E H -0.209006 0.170954 0.220598 0.061 Uiso 0.11 1 calc R U P A 2
H22F H -0.241217 0.112447 0.248798 0.061 Uiso 0.11 1 calc R U P A 2
C232 C -0.0657(4) 0.0782(2) 0.3629(3) 0.0406(13) Uani 0.11 1 d . . P A 2
H23D H -0.088467 0.094776 0.414516 0.061 Uiso 0.11 1 calc R U P A 2
H23E H -0.104252 0.045563 0.346765 0.061 Uiso 0.11 1 calc R U P A 2
H23F H 0.004845 0.068985 0.377187 0.061 Uiso 0.11 1 calc R U P A 2
C242 C 0.1860(4) -0.0139(2) 0.4092(3) 0.0465(15) Uani 0.16 1 d . . P B 2
H24D H 0.241137 -0.009947 0.457643 0.07 Uiso 0.16 1 calc R U P B 2
H24E H 0.122816 -0.010304 0.432362 0.07 Uiso 0.16 1 calc R U P B 2
H24F H 0.189379 -0.04937 0.382109 0.07 Uiso 0.16 1 calc R U P B 2
C252 C 0.3068(4) 0.0385(3) 0.3163(4) 0.0613(19) Uani 0.16 1 d . . P B 2
H25D H 0.346543 0.0447 0.374119 0.092 Uiso 0.16 1 calc R U P B 2
H25E H 0.325083 0.003899 0.292816 0.092 Uiso 0.16 1 calc R U P B 2
H25F H 0.319282 0.0672 0.275585 0.092 Uiso 0.16 1 calc R U P B 2
N7 N 0.3431(3) 0.07138(14) 0.0101(2) 0.0243(8) Uani 1 1 d . . . . .
H1 H 0.342413 0.080086 0.06714 0.029 Uiso 1 1 d R U . . .
H2 H 0.280863 0.058996 -0.00546 0.029 Uiso 1 1 d R U . . .
C26 C 0.4217(3) 0.03469(16) 0.0059(3) 0.0179(9) Uani 1 1 d . . . . .
C27 C 0.4125(3) -0.00437(16) -0.0603(3) 0.0183(9) Uani 1 1 d . . . . .
C28 C 0.5095(3) 0.04017(16) 0.0654(3) 0.0187(9) Uani 1 1 d . . . . .
C29 C 0.3177(3) -0.00619(18) -0.1261(3) 0.0258(10) Uani 1 1 d . . . . .
H29A H 0.264221 -0.021941 -0.097901 0.039 Uiso 1 1 calc R U . . .
H29B H 0.328475 -0.028098 -0.177101 0.039 Uiso 1 1 calc R U . . .
H29C H 0.299103 0.03028 -0.145928 0.039 Uiso 1 1 calc R U . . .
C30 C 0.5163(3) 0.08498(18) 0.1323(3) 0.0276(10) Uani 1 1 d . . . . .
H30A H 0.585853 0.090274 0.158053 0.041 Uiso 1 1 calc R U . . .
H30B H 0.477131 0.07569 0.179054 0.041 Uiso 1 1 calc R U . . .
H30C H 0.490337 0.118106 0.103082 0.041 Uiso 1 1 calc R U . . .
N8 N 0.5102(4) 0.11127(18) 0.4783(4) 0.0547(13) Uani 1 1 d . . . . .
H3 H 0.571702 0.125313 0.488401 0.066 Uiso 1 1 d R U . . .
H4 H 0.496852 0.125013 0.423481 0.066 Uiso 1 1 d R U . . .
C31 C 0.4382(4) 0.0345(2) 0.5405(3) 0.0349(11) Uani 1 1 d . . . . .
C32 C 0.5053(4) 0.0556(2) 0.4881(3) 0.0370(12) Uani 1 1 d . . . . .
C33 C 0.5670(3) 0.0213(2) 0.4479(3) 0.0336(11) Uani 1 1 d . . . . .
C34 C 0.3752(4) 0.0738(2) 0.5808(4) 0.0445(14) Uani 1 1 d . . . . .
H34A H 0.34395 0.056011 0.626794 0.067 Uiso 1 1 calc R U . . .
H34B H 0.323614 0.08778 0.535025 0.067 Uiso 1 1 calc R U . . .
H34C H 0.416643 0.103513 0.606884 0.067 Uiso 1 1 calc R U . . .
C35 C 0.6377(4) 0.0451(2) 0.3888(3) 0.0447(14) Uani 1 1 d . . . . .
H35D H 0.680499 0.016791 0.370851 0.067 Uiso 1 1 calc R U . . .
H35E H 0.678823 0.072859 0.421537 0.067 Uiso 1 1 calc R U . . .
H35F H 0.598977 0.061077 0.336149 0.067 Uiso 1 1 calc R U . . .
N9 N 0.2918(4) 0.19283(18) 0.4418(3) 0.0540(13) Uani 1 1 d . . . . .
H5 H 0.280323 0.214599 0.486211 0.065 Uiso 1 1 d R U . . .
H6 H 0.248543 0.167389 0.453371 0.065 Uiso 1 1 d R U . . .
N10 N 0.2117(4) 0.35801(17) 0.1911(3) 0.0517(13) Uani 1 1 d . . . . .
H7 H 0.240271 0.340657 0.149695 0.062 Uiso 1 1 d R U . . .
H8 H 0.220131 0.393227 0.202685 0.062 Uiso 1 1 d R U . . .
C36 C 0.2701(4) 0.23488(19) 0.3800(3) 0.0364(12) Uani 1 1 d . . . . .
C37 C 0.3418(4) 0.2749(2) 0.3750(4) 0.0390(12) Uani 1 1 d . . . . .
C38 C 0.3226(4) 0.31552(19) 0.3121(4) 0.0372(13) Uani 1 1 d . . . . .
C39 C 0.2310(4) 0.31669(18) 0.2567(3) 0.0336(12) Uani 1 1 d . . . . .
C40 C 0.1592(4) 0.27655(19) 0.2616(3) 0.0318(11) Uani 1 1 d . . . . .
C41 C 0.1801(4) 0.2354(2) 0.3214(3) 0.0352(12) Uani 1 1 d . . . . .
C42 C 0.4352(4) 0.2728(3) 0.4408(4) 0.0586(17) Uani 1 1 d . . . . .
H42A H 0.417942 0.271733 0.500836 0.088 Uiso 1 1 calc R U . . .
H42B H 0.475415 0.304771 0.434143 0.088 Uiso 1 1 calc R U . . .
H42C H 0.473186 0.240638 0.430387 0.088 Uiso 1 1 calc R U . . .
C43 C 0.3959(4) 0.3586(2) 0.3005(4) 0.0512(16) Uani 1 1 d . . . . .
H43A H 0.459318 0.350608 0.337326 0.077 Uiso 1 1 calc R U . . .
H43B H 0.370755 0.393148 0.318112 0.077 Uiso 1 1 calc R U . . .
H43C H 0.405817 0.360188 0.238302 0.077 Uiso 1 1 calc R U . . .
C44 C 0.0622(4) 0.2802(2) 0.1989(4) 0.0457(14) Uani 1 1 d . . . . .
H44A H 0.026279 0.312578 0.211994 0.069 Uiso 1 1 calc R U . . .
H44B H 0.021487 0.248528 0.206279 0.069 Uiso 1 1 calc R U . . .
H44C H 0.076187 0.281748 0.137833 0.069 Uiso 1 1 calc R U . . .
C45 C 0.1070(5) 0.1904(2) 0.3275(4) 0.0482(15) Uani 1 1 d . . . . .
H45A H 0.059455 0.188951 0.272884 0.072 Uiso 1 1 calc R U . . .
H45B H 0.071239 0.196789 0.377749 0.072 Uiso 1 1 calc R U . . .
H45C H 0.142781 0.156247 0.335827 0.072 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Gd1 O8 2.330(3) 3 ?
Gd1 O1 2.346(3) . ?
Gd1 O2 2.347(3) 3 ?
Gd1 O19 2.348(3) . ?
Gd1 O7 2.387(3) . ?
Gd1 O13 2.410(3) . ?
Gd1 O20 2.434(3) . ?
Gd1 O14 2.531(3) . ?
Gd1 C15 2.812(4) . ?
Gd1 Gd1 4.5383(4) 3 ?
S1 O19 1.500(3) . ?
S1 C23 1.760(5) . ?
S1 C22 1.775(5) . ?
S12 O19 1.412(15) . ?
S12 C222 1.627(16) . ?
S12 C232 1.748(16) . ?
S2 O20 1.489(3) . ?
S2 C25 1.737(6) . ?
S2 C24 1.792(5) . ?
S22 O20 1.404(8) . ?
S22 C252 1.555(9) . ?
S22 C242 1.825(9) . ?
O1 C1 1.246(5) . ?
O2 C1 1.253(5) . ?
O3 N1 1.229(5) . ?
O4 N1 1.223(5) . ?
O5 N2 1.224(5) . ?
O6 N2 1.232(4) . ?
O7 C8 1.258(5) . ?
O8 C8 1.249(5) . ?
O9 N3 1.213(5) . ?
O10 N3 1.231(5) . ?
O11 N4 1.216(5) . ?
O12 N4 1.219(5) . ?
O13 C15 1.272(5) . ?
O14 C15 1.249(5) . ?
O15 N5 1.216(6) . ?
O16 N5 1.224(5) . ?
O17 N6 1.221(7) . ?
O18 N6 1.224(6) . ?
N1 C4 1.471(5) . ?
N2 C6 1.476(5) . ?
N3 C11 1.472(5) . ?
N4 C13 1.468(5) . ?
N5 C18 1.475(6) . ?
N6 C20 1.465(6) . ?
C1 C2 1.510(5) . ?
C2 C7 1.381(5) . ?
C2 C3 1.391(6) . ?
C3 C4 1.376(6) . ?
C3 H3A 0.95 . ?
C4 C5 1.376(6) . ?
C5 C6 1.379(6) . ?
C5 H5A 0.95 . ?
C6 C7 1.378(5) . ?
C7 H7A 0.95 . ?
C8 C9 1.513(5) . ?
C9 C14 1.381(6) . ?
C9 C10 1.391(6) . ?
C10 C11 1.382(6) . ?
C10 H10A 0.95 . ?
C11 C12 1.378(6) . ?
C12 C13 1.374(6) . ?
C12 H12A 0.95 . ?
C13 C14 1.386(6) . ?
C14 H14A 0.95 . ?
C15 C16 1.503(6) . ?
C16 C21 1.385(6) . ?
C16 C17 1.393(6) . ?
C17 C18 1.376(6) . ?
C17 H17A 0.95 . ?
C18 C19 1.375(7) . ?
C19 C20 1.367(7) . ?
C19 H19A 0.95 . ?
C20 C21 1.388(7) . ?
C21 H21A 0.95 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C222 H22D 0.98 . ?
C222 H22E 0.98 . ?
C222 H22F 0.98 . ?
C232 H23D 0.98 . ?
C232 H23E 0.98 . ?
C232 H23F 0.98 . ?
C242 H24D 0.98 . ?
C242 H24E 0.98 . ?
C242 H24F 0.98 . ?
C252 H25D 0.98 . ?
C252 H25E 0.98 . ?
C252 H25F 0.98 . ?
N7 C26 1.416(5) . ?
N7 H1 0.8999 . ?
N7 H2 0.9 . ?
C26 C27 1.397(6) . ?
C26 C28 1.400(6) . ?
C27 C28 1.398(6) 3_655 ?
C27 C29 1.518(5) . ?
C28 C30 1.508(6) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
N8 C32 1.399(6) . ?
N8 H3 0.9 . ?
N8 H4 0.8999 . ?
C31 C32 1.401(7) . ?
C31 C33 1.405(7) 3_656 ?
C31 C34 1.492(7) . ?
C32 C33 1.403(7) . ?
C33 C35 1.532(7) . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35D 0.98 . ?
C35 H35E 0.98 . ?
C35 H35F 0.98 . ?
N9 C36 1.415(7) . ?
N9 H5 0.9001 . ?
N9 H6 0.9 . ?
N10 C39 1.436(6) . ?
N10 H7 0.9 . ?
N10 H8 0.9001 . ?
C36 C37 1.404(7) . ?
C36 C41 1.408(7) . ?
C37 C38 1.396(7) . ?
C37 C42 1.504(8) . ?
C38 C39 1.403(7) . ?
C38 C43 1.494(7) . ?
C39 C40 1.407(6) . ?
C40 C41 1.376(7) . ?
C40 C44 1.519(7) . ?
C41 C45 1.512(7) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?

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
O8 Gd1 O1 76.72(10) 3 . ?
O8 Gd1 O2 77.41(10) 3 3 ?
O1 Gd1 O2 119.93(10) . 3 ?
O8 Gd1 O19 83.22(10) 3 . ?
O1 Gd1 O19 78.04(11) . . ?
O2 Gd1 O19 148.83(11) 3 . ?
O8 Gd1 O7 120.97(10) 3 . ?
O1 Gd1 O7 75.46(10) . . ?
O2 Gd1 O7 73.36(10) 3 . ?
O19 Gd1 O7 137.80(10) . . ?
O8 Gd1 O13 144.47(10) 3 . ?
O1 Gd1 O13 138.76(10) . . ?
O2 Gd1 O13 80.14(10) 3 . ?
O19 Gd1 O13 103.27(10) . . ?
O7 Gd1 O13 77.35(10) . . ?
O8 Gd1 O20 75.17(10) 3 . ?
O1 Gd1 O20 142.71(10) . . ?
O2 Gd1 O20 76.79(11) 3 . ?
O19 Gd1 O20 74.77(11) . . ?
O7 Gd1 O20 140.90(10) . . ?
O13 Gd1 O20 73.10(10) . . ?
O8 Gd1 O14 156.96(10) 3 . ?
O1 Gd1 O14 88.62(10) . . ?
O2 Gd1 O14 125.59(10) 3 . ?
O19 Gd1 O14 76.34(10) . . ?
O7 Gd1 O14 70.80(10) . . ?
O13 Gd1 O14 53.12(9) . . ?
O20 Gd1 O14 108.87(10) . . ?
O8 Gd1 C15 167.05(11) 3 . ?
O1 Gd1 C15 113.37(11) . . ?
O2 Gd1 C15 102.77(11) 3 . ?
O19 Gd1 C15 90.84(11) . . ?
O7 Gd1 C15 70.79(11) . . ?
O13 Gd1 C15 26.81(10) . . ?
O20 Gd1 C15 92.18(11) . . ?
O14 Gd1 C15 26.38(10) . . ?
O8 Gd1 Gd1 56.89(7) 3 3 ?
O1 Gd1 Gd1 57.19(7) . 3 ?
O2 Gd1 Gd1 63.18(7) 3 3 ?
O19 Gd1 Gd1 123.97(8) . 3 ?
O7 Gd1 Gd1 64.22(7) . 3 ?
O13 Gd1 Gd1 132.36(7) . 3 ?
O20 Gd1 Gd1 121.83(8) . 3 ?
O14 Gd1 Gd1 128.36(7) . 3 ?
C15 Gd1 Gd1 134.98(8) . 3 ?
O19 S1 C23 107.1(2) . . ?
O19 S1 C22 104.4(2) . . ?
C23 S1 C22 99.1(3) . . ?
O19 S12 C222 117.1(10) . . ?
O19 S12 C232 112.0(10) . . ?
C222 S12 C232 105.7(9) . . ?
O20 S2 C25 110.1(3) . . ?
O20 S2 C24 104.7(2) . . ?
C25 S2 C24 98.1(3) . . ?
O20 S22 C252 126.9(6) . . ?
O20 S22 C242 106.8(5) . . ?
C252 S22 C242 103.8(5) . . ?
C1 O1 Gd1 150.2(3) . . ?
C1 O2 Gd1 139.9(3) . 3 ?
C8 O7 Gd1 136.2(3) . . ?
C8 O8 Gd1 154.5(3) . 3 ?
C15 O13 Gd1 94.5(2) . . ?
C15 O14 Gd1 89.5(2) . . ?
S12 O19 Gd1 159.0(7) . . ?
S1 O19 Gd1 136.62(18) . . ?
S22 O20 Gd1 140.5(4) . . ?
S2 O20 Gd1 131.90(18) . . ?
O4 N1 O3 123.7(4) . . ?
O4 N1 C4 118.4(4) . . ?
O3 N1 C4 117.9(4) . . ?
O5 N2 O6 124.1(4) . . ?
O5 N2 C6 118.2(3) . . ?
O6 N2 C6 117.7(4) . . ?
O9 N3 O10 124.0(4) . . ?
O9 N3 C11 118.6(3) . . ?
O10 N3 C11 117.3(4) . . ?
O11 N4 O12 123.5(4) . . ?
O11 N4 C13 118.3(3) . . ?
O12 N4 C13 118.2(4) . . ?
O15 N5 O16 124.2(5) . . ?
O15 N5 C18 118.4(4) . . ?
O16 N5 C18 117.4(5) . . ?
O17 N6 O18 123.5(5) . . ?
O17 N6 C20 118.4(5) . . ?
O18 N6 C20 118.1(6) . . ?
O1 C1 O2 126.1(4) . . ?
O1 C1 C2 117.4(4) . . ?
O2 C1 C2 116.5(4) . . ?
C7 C2 C3 119.8(4) . . ?
C7 C2 C1 119.9(4) . . ?
C3 C2 C1 120.3(4) . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
C5 C4 C3 123.4(4) . . ?
C5 C4 N1 118.0(4) . . ?
C3 C4 N1 118.6(4) . . ?
C4 C5 C6 116.0(4) . . ?
C4 C5 H5A 122 . . ?
C6 C5 H5A 122 . . ?
C7 C6 C5 123.3(4) . . ?
C7 C6 N2 118.2(4) . . ?
C5 C6 N2 118.4(4) . . ?
C6 C7 C2 118.8(4) . . ?
C6 C7 H7A 120.6 . . ?
C2 C7 H7A 120.6 . . ?
O8 C8 O7 126.8(4) . . ?
O8 C8 C9 116.8(4) . . ?
O7 C8 C9 116.5(4) . . ?
C14 C9 C10 120.3(4) . . ?
C14 C9 C8 119.6(4) . . ?
C10 C9 C8 120.1(4) . . ?
C11 C10 C9 118.4(4) . . ?
C11 C10 H10A 120.8 . . ?
C9 C10 H10A 120.8 . . ?
C12 C11 C10 123.1(4) . . ?
C12 C11 N3 118.5(4) . . ?
C10 C11 N3 118.4(4) . . ?
C13 C12 C11 116.7(4) . . ?
C13 C12 H12A 121.6 . . ?
C11 C12 H12A 121.6 . . ?
C12 C13 C14 122.7(4) . . ?
C12 C13 N4 118.9(4) . . ?
C14 C13 N4 118.3(4) . . ?
C9 C14 C13 118.8(4) . . ?
C9 C14 H14A 120.6 . . ?
C13 C14 H14A 120.6 . . ?
O14 C15 O13 122.6(4) . . ?
O14 C15 C16 121.0(4) . . ?
O13 C15 C16 116.4(4) . . ?
O14 C15 Gd1 64.2(2) . . ?
O13 C15 Gd1 58.7(2) . . ?
C16 C15 Gd1 171.7(3) . . ?
C21 C16 C17 120.1(4) . . ?
C21 C16 C15 121.5(4) . . ?
C17 C16 C15 118.4(4) . . ?
C18 C17 C16 118.8(4) . . ?
C18 C17 H17A 120.6 . . ?
C16 C17 H17A 120.6 . . ?
C19 C18 C17 122.6(5) . . ?
C19 C18 N5 119.0(4) . . ?
C17 C18 N5 118.3(4) . . ?
C20 C19 C18 117.2(4) . . ?
C20 C19 H19A 121.4 . . ?
C18 C19 H19A 121.4 . . ?
C19 C20 C21 122.9(4) . . ?
C19 C20 N6 118.5(5) . . ?
C21 C20 N6 118.6(5) . . ?
C16 C21 C20 118.3(5) . . ?
C16 C21 H21A 120.8 . . ?
C20 C21 H21A 120.8 . . ?
S1 C22 H22A 109.5 . . ?
S1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S1 C23 H23A 109.5 . . ?
S1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S2 C25 H25A 109.5 . . ?
S2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
S2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S12 C222 H22D 109.5 . . ?
S12 C222 H22E 109.5 . . ?
H22D C222 H22E 109.5 . . ?
S12 C222 H22F 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
S12 C232 H23D 109.5 . . ?
S12 C232 H23E 109.5 . . ?
H23D C232 H23E 109.5 . . ?
S12 C232 H23F 109.5 . . ?
H23D C232 H23F 109.5 . . ?
H23E C232 H23F 109.5 . . ?
S22 C242 H24D 109.5 . . ?
S22 C242 H24E 109.5 . . ?
H24D C242 H24E 109.5 . . ?
S22 C242 H24F 109.5 . . ?
H24D C242 H24F 109.5 . . ?
H24E C242 H24F 109.5 . . ?
S22 C252 H25D 109.5 . . ?
S22 C252 H25E 109.5 . . ?
H25D C252 H25E 109.5 . . ?
S22 C252 H25F 109.5 . . ?
H25D C252 H25F 109.5 . . ?
H25E C252 H25F 109.5 . . ?
C26 N7 H1 108.3 . . ?
C26 N7 H2 117 . . ?
H1 N7 H2 101.5 . . ?
C27 C26 C28 121.2(4) . . ?
C27 C26 N7 119.6(4) . . ?
C28 C26 N7 119.1(4) . . ?
C26 C27 C28 119.8(4) . 3_655 ?
C26 C27 C29 118.7(4) . . ?
C28 C27 C29 121.5(4) 3_655 . ?
C27 C28 C26 119.0(4) 3_655 . ?
C27 C28 C30 122.6(4) 3_655 . ?
C26 C28 C30 118.4(4) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 N8 H3 115.2 . . ?
C32 N8 H4 118.1 . . ?
H3 N8 H4 93.9 . . ?
C32 C31 C33 119.5(5) . 3_656 ?
C32 C31 C34 116.8(5) . . ?
C33 C31 C34 123.7(5) 3_656 . ?
N8 C32 C31 118.6(5) . . ?
N8 C32 C33 121.2(5) . . ?
C31 C32 C33 120.2(5) . . ?
C32 C33 C31 120.3(5) . 3_656 ?
C32 C33 C35 119.2(5) . . ?
C31 C33 C35 120.5(5) 3_656 . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35D 109.5 . . ?
C33 C35 H35E 109.5 . . ?
H35D C35 H35E 109.5 . . ?
C33 C35 H35F 109.5 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
C36 N9 H5 90.9 . . ?
C36 N9 H6 125 . . ?
H5 N9 H6 95 . . ?
C39 N10 H7 95.3 . . ?
C39 N10 H8 123.8 . . ?
H7 N10 H8 123.5 . . ?
C37 C36 C41 120.4(5) . . ?
C37 C36 N9 118.8(5) . . ?
C41 C36 N9 120.7(5) . . ?
C38 C37 C36 119.4(5) . . ?
C38 C37 C42 122.8(5) . . ?
C36 C37 C42 117.8(5) . . ?
C37 C38 C39 119.5(5) . . ?
C37 C38 C43 122.9(5) . . ?
C39 C38 C43 117.6(5) . . ?
C38 C39 C40 121.0(5) . . ?
C38 C39 N10 119.6(4) . . ?
C40 C39 N10 119.3(5) . . ?
C41 C40 C39 119.2(5) . . ?
C41 C40 C44 122.7(5) . . ?
C39 C40 C44 118.0(5) . . ?
C40 C41 C36 120.4(5) . . ?
C40 C41 C45 121.4(5) . . ?
C36 C41 C45 118.3(5) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

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
N7 H2 O7 0.9 2.33 3.135(4) 149.4 .
N7 H1 O13 0.9 2.42 3.108(5) 133.6 .
N8 H3 O17 0.9 2.54 3.406(7) 160.9 4_666
N8 H4 O15 0.9 2.51 3.361(7) 158.1 .
N9 H5 O3 0.9 2.34 3.219(6) 164.7 4_666
N9 H6 O12 0.9 2.34 3.206(6) 162.4 1_556
N10 H7 N6 0.9 2.4 3.272(6) 162.2 .
N10 H8 S2 0.9 2.81 3.673(5) 160.5 2



# END of CIF
_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_3
_audit_block_doi                 10.5517/ccdc.csd.cc2k8b9h
_database_code_depnum_ccdc_archive 'CCDC 2361496'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d4me00124a 2024
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-11-29 downloaded from the CCDC.
;

_audit_creation_date             2017-03-06T18:49:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C50 H42 N12 O40 S4 Tb2, 4(C10 H16 N2)'
_chemical_formula_sum            'C90 H106 N20 O40 S4 Tb2'
_chemical_formula_weight         2554.02

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   13.6262(5)
_cell_length_b                   25.0293(8)
_cell_length_c                   15.3375(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.1270(10)
_cell_angle_gamma                90
_cell_volume                     5178.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9274
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      31.41

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2600

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.5587
_exptl_absorpt_correction_T_max  0.7462

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_number            74116
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.305
_diffrn_reflns_theta_max         31.54
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.962
_reflns_Friedel_coverage         0
_reflns_number_total             16613
_reflns_number_gt                13987
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         16613
_refine_ls_number_parameters     719
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.031
_refine_ls_wR_factor_ref         0.0841
_refine_ls_wR_factor_gt          0.079
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.097

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Tb1 Tb 0.05300(2) 0.05870(2) 0.10816(2) 0.01546(3) Uani 1 1 d . . . . .
S1 S -0.12500(5) 0.08319(3) 0.25340(4) 0.02683(13) Uani 0.88 1 d . . P A 1
S12 S -0.0838(5) 0.1186(3) 0.2747(4) 0.0396(13) Uiso 0.12 1 d . . P A 2
S2 S 0.20196(6) -0.00107(3) 0.29513(5) 0.02856(14) Uani 0.84 1 d . . P B 1
S22 S 0.1943(4) 0.0389(2) 0.3261(4) 0.0453(11) Uiso 0.16 1 d . . P B 2
O1 O -0.09143(12) 0.07174(7) 0.00899(12) 0.0282(4) Uani 1 1 d . . . . .
O2 O -0.16065(12) 0.01152(7) -0.08783(12) 0.0274(3) Uani 1 1 d . . . . .
O3 O -0.2884(2) 0.22473(9) 0.07736(15) 0.0552(6) Uani 1 1 d . . . . .
O4 O -0.43727(18) 0.23607(9) 0.01064(17) 0.0528(6) Uani 1 1 d . . . . .
O5 O -0.49345(15) 0.03868(9) -0.23439(13) 0.0380(4) Uani 1 1 d . . . . .
O6 O -0.58144(14) 0.10572(9) -0.20164(15) 0.0424(5) Uani 1 1 d . . . . .
O7 O 0.10903(12) 0.07398(7) -0.02977(10) 0.0264(3) Uani 1 1 d . . . . .
O8 O 0.04151(13) 0.01571(7) -0.13118(11) 0.0274(3) Uani 1 1 d . . . . .
O9 O 0.31102(18) 0.21862(9) -0.12313(15) 0.0508(6) Uani 1 1 d . . . . .
O10 O 0.32912(16) 0.22692(9) -0.25951(15) 0.0459(5) Uani 1 1 d . . . . .
O11 O 0.0512(2) 0.05253(10) -0.43908(14) 0.0548(7) Uani 1 1 d . . . . .
O12 O 0.1319(2) 0.11902(11) -0.47940(13) 0.0565(7) Uani 1 1 d . . . . .
O13 O 0.20935(12) 0.10237(6) 0.15001(11) 0.0247(3) Uani 1 1 d . . . . .
O14 O 0.08982(13) 0.15676(7) 0.09360(13) 0.0311(4) Uani 1 1 d . . . . .
O15 O 0.52083(19) 0.17863(11) 0.2846(2) 0.0637(7) Uani 1 1 d . . . . .
O16 O 0.5671(2) 0.25619(14) 0.2431(2) 0.0884(11) Uani 1 1 d . . . . .
O17 O 0.2198(3) 0.32213(12) -0.0380(2) 0.0819(11) Uani 1 1 d . . . . .
O18 O 0.3619(3) 0.35339(11) 0.0169(2) 0.0923(12) Uani 1 1 d . . . . .
O19 O -0.04989(14) 0.10045(8) 0.19688(12) 0.0334(4) Uani 1 1 d . . . . .
O20 O 0.11289(14) 0.03023(8) 0.25735(11) 0.0335(4) Uani 1 1 d . . . . .
N1 N -0.35974(19) 0.21071(9) 0.02489(16) 0.0369(5) Uani 1 1 d . . . . .
N2 N -0.50536(15) 0.07905(9) -0.19211(14) 0.0287(4) Uani 1 1 d . . . . .
N3 N 0.29246(16) 0.20586(8) -0.19979(15) 0.0299(4) Uani 1 1 d . . . . .
N4 N 0.10313(18) 0.09176(10) -0.42289(14) 0.0341(5) Uani 1 1 d . . . . .
N5 N 0.5080(2) 0.21928(12) 0.2402(2) 0.0507(7) Uani 1 1 d . . . . .
N6 N 0.2978(3) 0.31935(11) 0.0119(2) 0.0646(10) Uani 1 1 d . . . . .
C1 C -0.16106(16) 0.05359(9) -0.04352(14) 0.0200(4) Uani 1 1 d . . . . .
C2 C -0.25665(15) 0.08494(8) -0.05583(14) 0.0191(4) Uani 1 1 d . . . . .
C3 C -0.26383(17) 0.13238(9) -0.00978(15) 0.0230(4) Uani 1 1 d . . . . .
H3A H -0.209438 0.145123 0.030447 0.028 Uiso 1 1 calc R U . . .
C4 C -0.35218(18) 0.16058(9) -0.02398(15) 0.0256(4) Uani 1 1 d . . . . .
C5 C -0.43305(17) 0.14437(10) -0.08249(15) 0.0256(5) Uani 1 1 d . . . . .
H5A H -0.492646 0.164566 -0.091808 0.031 Uiso 1 1 calc R U . . .
C6 C -0.42243(15) 0.09719(9) -0.12668(15) 0.0214(4) Uani 1 1 d . . . . .
C7 C -0.33690(16) 0.06680(8) -0.11456(14) 0.0199(4) Uani 1 1 d . . . . .
H7A H -0.333 0.034217 -0.145663 0.024 Uiso 1 1 calc R U . . .
C8 C 0.08873(15) 0.05704(9) -0.10686(14) 0.0190(4) Uani 1 1 d . . . . .
C9 C 0.12688(15) 0.08948(8) -0.17799(13) 0.0176(4) Uani 1 1 d . . . . .
C10 C 0.18964(15) 0.13293(9) -0.15608(14) 0.0196(4) Uani 1 1 d . . . . .
H10A H 0.208999 0.142664 -0.096253 0.024 Uiso 1 1 calc R U . . .
C11 C 0.22304(16) 0.16147(9) -0.22290(15) 0.0213(4) Uani 1 1 d . . . . .
C12 C 0.19551(17) 0.14972(9) -0.31139(15) 0.0245(4) Uani 1 1 d . . . . .
H12A H 0.218409 0.170219 -0.356603 0.029 Uiso 1 1 calc R U . . .
C13 C 0.13296(17) 0.10656(9) -0.33003(14) 0.0233(4) Uani 1 1 d . . . . .
C14 C 0.09847(17) 0.07594(9) -0.26544(14) 0.0220(4) Uani 1 1 d . . . . .
H14A H 0.05616 0.046233 -0.280874 0.026 Uiso 1 1 calc R U . . .
C15 C 0.17844(17) 0.14794(9) 0.12221(15) 0.0226(4) Uani 1 1 d . . . . .
C16 C 0.25457(18) 0.19117(9) 0.12330(15) 0.0246(4) Uani 1 1 d . . . . .
C17 C 0.34296(19) 0.18637(9) 0.18044(17) 0.0276(5) Uani 1 1 d . . . . .
H17A H 0.353838 0.156783 0.219415 0.033 Uiso 1 1 calc R U . . .
C18 C 0.4147(2) 0.22530(11) 0.17960(19) 0.0357(6) Uani 1 1 d . . . . .
C19 C 0.4027(3) 0.26871(11) 0.1247(2) 0.0431(7) Uani 1 1 d . . . . .
H19A H 0.453312 0.29481 0.124387 0.052 Uiso 1 1 calc R U . . .
C20 C 0.3144(3) 0.27260(10) 0.0702(2) 0.0415(7) Uani 1 1 d . . . . .
C21 C 0.2387(2) 0.23484(10) 0.06756(17) 0.0330(6) Uani 1 1 d . . . . .
H21A H 0.178342 0.238921 0.028801 0.04 Uiso 1 1 calc R U . . .
C22 C -0.1969(3) 0.14204(15) 0.2641(2) 0.0527(9) Uani 0.88 1 d . . P A 1
H22A H -0.248569 0.134133 0.300713 0.079 Uiso 0.88 1 calc R U P A 1
H22B H -0.153768 0.170411 0.29187 0.079 Uiso 0.88 1 calc R U P A 1
H22C H -0.227862 0.1538 0.205716 0.079 Uiso 0.88 1 calc R U P A 1
C23 C -0.0643(3) 0.07823(15) 0.3622(2) 0.0449(7) Uani 0.88 1 d . . P A 1
H23A H -0.111854 0.066957 0.400936 0.067 Uiso 0.88 1 calc R U P A 1
H23B H -0.010804 0.051889 0.364802 0.067 Uiso 0.88 1 calc R U P A 1
H23C H -0.036573 0.113094 0.381503 0.067 Uiso 0.88 1 calc R U P A 1
C24 C 0.1851(3) -0.01408(19) 0.4068(2) 0.0639(11) Uani 0.84 1 d . . P B 1
H24A H 0.241544 -0.034727 0.435862 0.096 Uiso 0.84 1 calc R U P B 1
H24B H 0.180719 0.019849 0.437874 0.096 Uiso 0.84 1 calc R U P B 1
H24C H 0.12389 -0.034471 0.407692 0.096 Uiso 0.84 1 calc R U P B 1
C25 C 0.3054(3) 0.0404(2) 0.3160(3) 0.0761(14) Uani 0.84 1 d . . P B 1
H25A H 0.363135 0.019227 0.34079 0.114 Uiso 0.84 1 calc R U P B 1
H25B H 0.318175 0.057093 0.260948 0.114 Uiso 0.84 1 calc R U P B 1
H25C H 0.292907 0.068209 0.358094 0.114 Uiso 0.84 1 calc R U P B 1
C222 C -0.1969(3) 0.14204(15) 0.2641(2) 0.0527(9) Uani 0.12 1 d . . P A 2
H22D H -0.212336 0.153371 0.321849 0.079 Uiso 0.12 1 calc R U P A 2
H22E H -0.2027 0.172675 0.223948 0.079 Uiso 0.12 1 calc R U P A 2
H22F H -0.243552 0.114106 0.24029 0.079 Uiso 0.12 1 calc R U P A 2
C232 C -0.0643(3) 0.07823(15) 0.3622(2) 0.0449(7) Uani 0.12 1 d . . P A 2
H23D H -0.090744 0.094868 0.411868 0.067 Uiso 0.12 1 calc R U P A 2
H23E H -0.097864 0.044044 0.347975 0.067 Uiso 0.12 1 calc R U P A 2
H23F H 0.006978 0.072109 0.378089 0.067 Uiso 0.12 1 calc R U P A 2
C242 C 0.1851(3) -0.01408(19) 0.4068(2) 0.0639(11) Uani 0.16 1 d . . P B 2
H24D H 0.239193 -0.010304 0.455784 0.096 Uiso 0.16 1 calc R U P B 2
H24E H 0.121353 -0.011324 0.429028 0.096 Uiso 0.16 1 calc R U P B 2
H24F H 0.189927 -0.048968 0.378683 0.096 Uiso 0.16 1 calc R U P B 2
C252 C 0.3054(3) 0.0404(2) 0.3160(3) 0.0761(14) Uani 0.16 1 d . . P B 2
H25D H 0.344706 0.046994 0.373595 0.114 Uiso 0.16 1 calc R U P B 2
H25E H 0.324755 0.006095 0.29283 0.114 Uiso 0.16 1 calc R U P B 2
H25F H 0.317144 0.069085 0.275266 0.114 Uiso 0.16 1 calc R U P B 2
N7 N 0.34252(15) 0.07099(9) 0.00926(15) 0.0301(4) Uani 1 1 d . . . . .
H1 H 0.282328 0.056231 -0.00606 0.036 Uiso 1 1 d R U . . .
H2 H 0.343988 0.083321 0.06455 0.036 Uiso 1 1 d R U . . .
C26 C 0.41285(15) -0.00448(9) -0.06028(15) 0.0219(4) Uani 1 1 d . . . . .
C27 C 0.42120(16) 0.03461(9) 0.00554(15) 0.0219(4) Uani 1 1 d . . . . .
C28 C 0.50852(16) 0.03983(9) 0.06498(15) 0.0222(4) Uani 1 1 d . . . . .
C29 C 0.31916(17) -0.00682(11) -0.12575(17) 0.0305(5) Uani 1 1 d . . . . .
H29A H 0.329771 -0.029973 -0.175094 0.046 Uiso 1 1 calc R U . . .
H29B H 0.301804 0.029212 -0.147726 0.046 Uiso 1 1 calc R U . . .
H29C H 0.265075 -0.021221 -0.096932 0.046 Uiso 1 1 calc R U . . .
C30 C 0.5147(2) 0.08430(11) 0.13180(19) 0.0352(6) Uani 1 1 d . . . . .
H30B H 0.488608 0.117308 0.102914 0.053 Uiso 1 1 calc R U . . .
H30A H 0.583997 0.089691 0.157529 0.053 Uiso 1 1 calc R U . . .
H30C H 0.475479 0.074829 0.17839 0.053 Uiso 1 1 calc R U . . .
N8 N 0.5117(3) 0.11081(14) 0.4784(3) 0.0769(11) Uani 1 1 d . . . . .
H3 H 0.57262 0.125364 0.488726 0.092 Uiso 1 1 d R U . . .
H4 H 0.4987 0.125194 0.424236 0.092 Uiso 1 1 d R U . . .
C31 C 0.4382(2) 0.03457(15) 0.5402(2) 0.0470(7) Uani 1 1 d . . . . .
C32 C 0.5055(3) 0.05568(13) 0.4891(2) 0.0468(7) Uani 1 1 d . . . . .
C33 C 0.5673(2) 0.02125(14) 0.4477(2) 0.0456(7) Uani 1 1 d . . . . .
C34 C 0.3748(3) 0.07343(17) 0.5802(2) 0.0576(9) Uani 1 1 d . . . . .
H34B H 0.415075 0.10399 0.60362 0.086 Uiso 1 1 calc R U . . .
H34A H 0.346195 0.05603 0.628009 0.086 Uiso 1 1 calc R U . . .
H34C H 0.321327 0.085821 0.535191 0.086 Uiso 1 1 calc R U . . .
C35 C 0.6383(3) 0.04457(18) 0.3887(3) 0.0653(11) Uani 1 1 d . . . . .
H35A H 0.600047 0.060196 0.335947 0.098 Uiso 1 1 calc R U . . .
H35B H 0.681091 0.016139 0.371372 0.098 Uiso 1 1 calc R U . . .
H35C H 0.679277 0.072295 0.421008 0.098 Uiso 1 1 calc R U . . .
N9 N 0.2898(3) 0.19277(12) 0.4403(2) 0.0646(9) Uani 1 1 d . . . . .
H5 H 0.279656 0.21419 0.48533 0.078 Uiso 1 1 d R U . . .
H6 H 0.247676 0.16715 0.45295 0.078 Uiso 1 1 d R U . . .
N10 N 0.2116(3) 0.35816(11) 0.1919(2) 0.0632(10) Uani 1 1 d . . . . .
H7 H 0.239362 0.334673 0.158273 0.076 Uiso 1 1 d R U . . .
H8 H 0.221962 0.393213 0.202673 0.076 Uiso 1 1 d R U . . .
C36 C 0.2688(3) 0.23539(12) 0.3788(2) 0.0437(7) Uani 1 1 d . . . . .
C37 C 0.3408(2) 0.27480(13) 0.3747(2) 0.0450(7) Uani 1 1 d . . . . .
C38 C 0.3213(2) 0.31574(11) 0.3118(2) 0.0425(7) Uani 1 1 d . . . . .
C39 C 0.2305(2) 0.31703(11) 0.2566(2) 0.0401(7) Uani 1 1 d . . . . .
C40 C 0.1593(2) 0.27704(11) 0.2613(2) 0.0379(6) Uani 1 1 d . . . . .
C41 C 0.1794(2) 0.23618(11) 0.3218(2) 0.0400(7) Uani 1 1 d . . . . .
C42 C 0.4361(3) 0.2720(2) 0.4387(3) 0.0751(13) Uani 1 1 d . . . . .
H42B H 0.42055 0.272695 0.499203 0.113 Uiso 1 1 calc R U . . .
H42C H 0.478151 0.302571 0.429343 0.113 Uiso 1 1 calc R U . . .
H42A H 0.471108 0.238747 0.429129 0.113 Uiso 1 1 calc R U . . .
C43 C 0.3959(3) 0.35845(15) 0.3004(3) 0.0631(11) Uani 1 1 d . . . . .
H43A H 0.452565 0.35525 0.347152 0.095 Uiso 1 1 calc R U . . .
H43C H 0.36518 0.393666 0.303769 0.095 Uiso 1 1 calc R U . . .
H43B H 0.41853 0.354313 0.242933 0.095 Uiso 1 1 calc R U . . .
C44 C 0.0634(3) 0.28051(15) 0.1998(3) 0.0555(9) Uani 1 1 d . . . . .
H44B H 0.020391 0.250647 0.211142 0.083 Uiso 1 1 calc R U . . .
H44C H 0.076817 0.278796 0.138768 0.083 Uiso 1 1 calc R U . . .
H44A H 0.030299 0.314336 0.209409 0.083 Uiso 1 1 calc R U . . .
C45 C 0.1051(3) 0.19199(15) 0.3279(2) 0.0591(10) Uani 1 1 d . . . . .
H45A H 0.057012 0.191371 0.273981 0.089 Uiso 1 1 calc R U . . .
H45C H 0.070367 0.198346 0.378709 0.089 Uiso 1 1 calc R U . . .
H45B H 0.139707 0.157612 0.334985 0.089 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Tb1 O8 2.3196(16) 3 ?
Tb1 O1 2.3338(16) . ?
Tb1 O19 2.3342(17) . ?
Tb1 O2 2.3383(16) 3 ?
Tb1 O7 2.3793(16) . ?
Tb1 O13 2.3998(16) . ?
Tb1 O20 2.4253(17) . ?
Tb1 O14 2.5214(18) . ?
Tb1 C15 2.802(2) . ?
Tb1 Tb1 4.5137(2) 3 ?
S1 O19 1.4955(19) . ?
S1 C23 1.759(3) . ?
S1 C22 1.790(3) . ?
S12 O19 1.415(7) . ?
S12 C222 1.636(7) . ?
S12 C232 1.671(7) . ?
S2 O20 1.4913(19) . ?
S2 C25 1.743(4) . ?
S2 C24 1.789(3) . ?
S22 O20 1.435(6) . ?
S22 C252 1.544(7) . ?
S22 C242 1.829(6) . ?
O1 C1 1.241(3) . ?
O2 C1 1.254(3) . ?
O3 N1 1.222(3) . ?
O4 N1 1.225(3) . ?
O5 N2 1.224(3) . ?
O6 N2 1.224(3) . ?
O7 C8 1.250(3) . ?
O8 C8 1.247(3) . ?
O9 N3 1.210(3) . ?
O10 N3 1.223(3) . ?
O11 N4 1.215(3) . ?
O12 N4 1.211(3) . ?
O13 C15 1.268(3) . ?
O14 C15 1.245(3) . ?
O15 N5 1.223(4) . ?
O16 N5 1.222(3) . ?
O17 N6 1.221(5) . ?
O18 N6 1.215(5) . ?
N1 C4 1.473(3) . ?
N2 C6 1.473(3) . ?
N3 C11 1.470(3) . ?
N4 C13 1.472(3) . ?
N5 C18 1.473(4) . ?
N6 C20 1.471(4) . ?
C1 C2 1.509(3) . ?
C2 C7 1.391(3) . ?
C2 C3 1.392(3) . ?
C3 C4 1.386(3) . ?
C3 H3A 0.95 . ?
C4 C5 1.380(3) . ?
C5 C6 1.379(3) . ?
C5 H5A 0.95 . ?
C6 C7 1.382(3) . ?
C7 H7A 0.95 . ?
C8 C9 1.510(3) . ?
C9 C14 1.385(3) . ?
C9 C10 1.395(3) . ?
C10 C11 1.378(3) . ?
C10 H10A 0.95 . ?
C11 C12 1.388(3) . ?
C12 C13 1.381(3) . ?
C12 H12A 0.95 . ?
C13 C14 1.386(3) . ?
C14 H14A 0.95 . ?
C15 C16 1.497(3) . ?
C16 C21 1.386(3) . ?
C16 C17 1.391(4) . ?
C17 C18 1.381(3) . ?
C17 H17A 0.95 . ?
C18 C19 1.371(4) . ?
C19 C20 1.368(5) . ?
C19 H19A 0.95 . ?
C20 C21 1.395(4) . ?
C21 H21A 0.95 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C222 H22D 0.98 . ?
C222 H22E 0.98 . ?
C222 H22F 0.98 . ?
C232 H23D 0.98 . ?
C232 H23E 0.98 . ?
C232 H23F 0.98 . ?
C242 H24D 0.98 . ?
C242 H24E 0.98 . ?
C242 H24F 0.98 . ?
C252 H25D 0.98 . ?
C252 H25E 0.98 . ?
C252 H25F 0.98 . ?
N7 C27 1.414(3) . ?
N7 H1 0.8999 . ?
N7 H2 0.9 . ?
C26 C27 1.399(3) . ?
C26 C28 1.399(3) 3_655 ?
C26 C29 1.510(3) . ?
C27 C28 1.399(3) . ?
C28 C30 1.507(3) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30B 0.98 . ?
C30 H30A 0.98 . ?
C30 H30C 0.98 . ?
N8 C32 1.394(5) . ?
N8 H3 0.9 . ?
N8 H4 0.8999 . ?
C31 C32 1.391(5) . ?
C31 C33 1.413(5) 3_656 ?
C31 C34 1.489(5) . ?
C32 C33 1.417(5) . ?
C33 C35 1.531(5) . ?
C34 H34B 0.98 . ?
C34 H34A 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
N9 C36 1.426(4) . ?
N9 H5 0.9001 . ?
N9 H6 0.9001 . ?
N10 C39 1.428(4) . ?
N10 H7 0.9001 . ?
N10 H8 0.9 . ?
C36 C41 1.395(5) . ?
C36 C37 1.400(4) . ?
C37 C38 1.407(5) . ?
C37 C42 1.514(5) . ?
C38 C39 1.396(5) . ?
C38 C43 1.502(4) . ?
C39 C40 1.403(4) . ?
C40 C41 1.382(4) . ?
C40 C44 1.503(5) . ?
C41 C45 1.511(4) . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C42 H42A 0.98 . ?
C43 H43A 0.98 . ?
C43 H43C 0.98 . ?
C43 H43B 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C44 H44A 0.98 . ?
C45 H45A 0.98 . ?
C45 H45C 0.98 . ?
C45 H45B 0.98 . ?

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
O8 Tb1 O1 77.08(6) 3 . ?
O8 Tb1 O19 83.03(7) 3 . ?
O1 Tb1 O19 78.27(7) . . ?
O8 Tb1 O2 77.82(6) 3 3 ?
O1 Tb1 O2 120.36(6) . 3 ?
O19 Tb1 O2 148.65(6) . 3 ?
O8 Tb1 O7 121.28(6) 3 . ?
O1 Tb1 O7 75.23(6) . . ?
O19 Tb1 O7 137.82(6) . . ?
O2 Tb1 O7 73.51(6) 3 . ?
O8 Tb1 O13 144.68(6) 3 . ?
O1 Tb1 O13 138.21(6) . . ?
O19 Tb1 O13 102.93(6) . . ?
O2 Tb1 O13 80.10(6) 3 . ?
O7 Tb1 O13 77.31(6) . . ?
O8 Tb1 O20 74.96(6) 3 . ?
O1 Tb1 O20 142.77(6) . . ?
O19 Tb1 O20 74.40(7) . . ?
O2 Tb1 O20 76.77(6) 3 . ?
O7 Tb1 O20 141.14(6) . . ?
O13 Tb1 O20 73.37(6) . . ?
O8 Tb1 O14 156.47(6) 3 . ?
O1 Tb1 O14 88.06(6) . . ?
O19 Tb1 O14 76.07(6) . . ?
O2 Tb1 O14 125.69(6) 3 . ?
O7 Tb1 O14 70.85(6) . . ?
O13 Tb1 O14 53.13(6) . . ?
O20 Tb1 O14 108.96(7) . . ?
O8 Tb1 C15 166.91(6) 3 . ?
O1 Tb1 C15 112.81(7) . . ?
O19 Tb1 C15 90.48(7) . . ?
O2 Tb1 C15 102.83(6) 3 . ?
O7 Tb1 C15 70.81(6) . . ?
O13 Tb1 C15 26.82(6) . . ?
O20 Tb1 C15 92.37(7) . . ?
O14 Tb1 C15 26.37(6) . . ?
O8 Tb1 Tb1 57.47(4) 3 3 ?
O1 Tb1 Tb1 57.27(5) . 3 ?
O19 Tb1 Tb1 124.32(5) . 3 ?
O2 Tb1 Tb1 63.53(4) 3 3 ?
O7 Tb1 Tb1 63.94(4) . 3 ?
O13 Tb1 Tb1 132.29(4) . 3 ?
O20 Tb1 Tb1 122.16(5) . 3 ?
O14 Tb1 Tb1 128.00(4) . 3 ?
C15 Tb1 Tb1 134.73(4) . 3 ?
O19 S1 C23 107.58(14) . . ?
O19 S1 C22 104.14(14) . . ?
C23 S1 C22 99.25(17) . . ?
O19 S12 C222 116.6(4) . . ?
O19 S12 C232 116.7(4) . . ?
C222 S12 C232 109.7(4) . . ?
O20 S2 C25 110.54(18) . . ?
O20 S2 C24 105.07(15) . . ?
C25 S2 C24 98.2(2) . . ?
O20 S22 C252 126.7(4) . . ?
O20 S22 C242 105.6(3) . . ?
C252 S22 C242 104.3(4) . . ?
C1 O1 Tb1 150.33(16) . . ?
C1 O2 Tb1 138.99(15) . 3 ?
C8 O7 Tb1 136.94(15) . . ?
C8 O8 Tb1 153.44(15) . 3 ?
C15 O13 Tb1 94.57(13) . . ?
C15 O14 Tb1 89.50(14) . . ?
S12 O19 Tb1 158.5(3) . . ?
S1 O19 Tb1 136.50(11) . . ?
S22 O20 Tb1 140.5(2) . . ?
S2 O20 Tb1 131.90(11) . . ?
O3 N1 O4 123.6(2) . . ?
O3 N1 C4 118.3(2) . . ?
O4 N1 C4 118.1(2) . . ?
O5 N2 O6 124.1(2) . . ?
O5 N2 C6 118.0(2) . . ?
O6 N2 C6 117.9(2) . . ?
O9 N3 O10 124.2(2) . . ?
O9 N3 C11 118.2(2) . . ?
O10 N3 C11 117.5(2) . . ?
O12 N4 O11 123.2(2) . . ?
O12 N4 C13 118.5(2) . . ?
O11 N4 C13 118.3(2) . . ?
O16 N5 O15 124.6(3) . . ?
O16 N5 C18 116.8(3) . . ?
O15 N5 C18 118.6(2) . . ?
O18 N6 O17 123.6(4) . . ?
O18 N6 C20 118.2(4) . . ?
O17 N6 C20 118.2(3) . . ?
O1 C1 O2 126.7(2) . . ?
O1 C1 C2 117.3(2) . . ?
O2 C1 C2 116.02(19) . . ?
C7 C2 C3 120.12(19) . . ?
C7 C2 C1 119.78(19) . . ?
C3 C2 C1 120.09(19) . . ?
C4 C3 C2 118.5(2) . . ?
C4 C3 H3A 120.8 . . ?
C2 C3 H3A 120.8 . . ?
C5 C4 C3 123.3(2) . . ?
C5 C4 N1 118.3(2) . . ?
C3 C4 N1 118.4(2) . . ?
C6 C5 C4 116.2(2) . . ?
C6 C5 H5A 121.9 . . ?
C4 C5 H5A 121.9 . . ?
C5 C6 C7 123.4(2) . . ?
C5 C6 N2 118.4(2) . . ?
C7 C6 N2 118.2(2) . . ?
C6 C7 C2 118.6(2) . . ?
C6 C7 H7A 120.7 . . ?
C2 C7 H7A 120.7 . . ?
O8 C8 O7 126.9(2) . . ?
O8 C8 C9 116.46(19) . . ?
O7 C8 C9 116.63(19) . . ?
C14 C9 C10 120.15(19) . . ?
C14 C9 C8 119.37(19) . . ?
C10 C9 C8 120.47(19) . . ?
C11 C10 C9 118.7(2) . . ?
C11 C10 H10A 120.6 . . ?
C9 C10 H10A 120.6 . . ?
C10 C11 C12 123.1(2) . . ?
C10 C11 N3 118.8(2) . . ?
C12 C11 N3 118.2(2) . . ?
C13 C12 C11 116.2(2) . . ?
C13 C12 H12A 121.9 . . ?
C11 C12 H12A 121.9 . . ?
C12 C13 C14 123.1(2) . . ?
C12 C13 N4 118.4(2) . . ?
C14 C13 N4 118.5(2) . . ?
C9 C14 C13 118.7(2) . . ?
C9 C14 H14A 120.6 . . ?
C13 C14 H14A 120.6 . . ?
O14 C15 O13 122.5(2) . . ?
O14 C15 C16 120.8(2) . . ?
O13 C15 C16 116.7(2) . . ?
O14 C15 Tb1 64.12(12) . . ?
O13 C15 Tb1 58.61(11) . . ?
C16 C15 Tb1 172.25(16) . . ?
C21 C16 C17 120.2(2) . . ?
C21 C16 C15 121.1(2) . . ?
C17 C16 C15 118.8(2) . . ?
C18 C17 C16 118.9(2) . . ?
C18 C17 H17A 120.5 . . ?
C16 C17 H17A 120.5 . . ?
C19 C18 C17 122.9(3) . . ?
C19 C18 N5 119.1(3) . . ?
C17 C18 N5 118.1(3) . . ?
C20 C19 C18 116.7(3) . . ?
C20 C19 H19A 121.7 . . ?
C18 C19 H19A 121.7 . . ?
C19 C20 C21 123.5(3) . . ?
C19 C20 N6 118.3(3) . . ?
C21 C20 N6 118.2(3) . . ?
C16 C21 C20 117.8(3) . . ?
C16 C21 H21A 121.1 . . ?
C20 C21 H21A 121.1 . . ?
S1 C22 H22A 109.5 . . ?
S1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S1 C23 H23A 109.5 . . ?
S1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S2 C25 H25A 109.5 . . ?
S2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
S2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S12 C222 H22D 109.5 . . ?
S12 C222 H22E 109.5 . . ?
H22D C222 H22E 109.5 . . ?
S12 C222 H22F 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
S12 C232 H23D 109.5 . . ?
S12 C232 H23E 109.5 . . ?
H23D C232 H23E 109.5 . . ?
S12 C232 H23F 109.5 . . ?
H23D C232 H23F 109.5 . . ?
H23E C232 H23F 109.5 . . ?
S22 C242 H24D 109.5 . . ?
S22 C242 H24E 109.5 . . ?
H24D C242 H24E 109.5 . . ?
S22 C242 H24F 109.5 . . ?
H24D C242 H24F 109.5 . . ?
H24E C242 H24F 109.5 . . ?
S22 C252 H25D 109.5 . . ?
S22 C252 H25E 109.5 . . ?
H25D C252 H25E 109.5 . . ?
S22 C252 H25F 109.5 . . ?
H25D C252 H25F 109.5 . . ?
H25E C252 H25F 109.5 . . ?
C27 N7 H1 113.2 . . ?
C27 N7 H2 110.1 . . ?
H1 N7 H2 106.6 . . ?
C27 C26 C28 119.7(2) . 3_655 ?
C27 C26 C29 118.8(2) . . ?
C28 C26 C29 121.5(2) 3_655 . ?
C26 C27 C28 120.70(19) . . ?
C26 C27 N7 119.7(2) . . ?
C28 C27 N7 119.6(2) . . ?
C27 C28 C26 119.6(2) . 3_655 ?
C27 C28 C30 118.2(2) . . ?
C26 C28 C30 122.2(2) 3_655 . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30A 109.5 . . ?
H30B C30 H30A 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
C32 N8 H3 116.7 . . ?
C32 N8 H4 119.8 . . ?
H3 N8 H4 93.2 . . ?
C32 C31 C33 120.1(3) . 3_656 ?
C32 C31 C34 116.8(3) . . ?
C33 C31 C34 123.2(3) 3_656 . ?
C31 C32 N8 119.9(4) . . ?
C31 C32 C33 120.2(3) . . ?
N8 C32 C33 120.0(3) . . ?
C31 C33 C32 119.8(3) 3_656 . ?
C31 C33 C35 120.3(3) 3_656 . ?
C32 C33 C35 119.9(3) . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34A 109.5 . . ?
H34B C34 H34A 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 N9 H5 91.3 . . ?
C36 N9 H6 126.9 . . ?
H5 N9 H6 95 . . ?
C39 N10 H7 83 . . ?
C39 N10 H8 124.6 . . ?
H7 N10 H8 132.4 . . ?
C41 C36 C37 121.2(3) . . ?
C41 C36 N9 120.1(3) . . ?
C37 C36 N9 118.7(3) . . ?
C36 C37 C38 118.6(3) . . ?
C36 C37 C42 118.7(4) . . ?
C38 C37 C42 122.8(3) . . ?
C39 C38 C37 119.8(3) . . ?
C39 C38 C43 118.0(3) . . ?
C37 C38 C43 122.2(3) . . ?
C38 C39 C40 120.8(3) . . ?
C38 C39 N10 119.6(3) . . ?
C40 C39 N10 119.5(3) . . ?
C41 C40 C39 119.3(3) . . ?
C41 C40 C44 122.4(3) . . ?
C39 C40 C44 118.3(3) . . ?
C40 C41 C36 120.2(3) . . ?
C40 C41 C45 120.8(3) . . ?
C36 C41 C45 118.9(3) . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
H42B C42 H42A 109.5 . . ?
H42C C42 H42A 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43C C43 H43B 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
H44B C44 H44A 109.5 . . ?
H44C C44 H44A 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45C C45 H45B 109.5 . . ?

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
N7 H1 O7 0.9 2.38 3.154(3) 144.2 .
N7 H2 O13 0.9 2.45 3.111(3) 130.8 .
N8 H3 O17 0.9 2.48 3.336(5) 158.9 4_666
N8 H4 O15 0.9 2.58 3.441(5) 160.7 .
N9 H5 O3 0.9 2.36 3.233(4) 164.1 4_666
N9 H6 O12 0.9 2.34 3.210(4) 162.3 1_556
N10 H7 N6 0.9 2.52 3.296(4) 145.4 .
N10 H8 S2 0.9 2.84 3.711(3) 163.3 2



# END of CIF
_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_7
_audit_block_doi                 10.5517/ccdc.csd.cc2k8bfm
_database_code_depnum_ccdc_archive 'CCDC 2361500'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d4me00124a 2024
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-11-29 downloaded from the CCDC.
;

_audit_creation_date             2017-03-06T19:52:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C50 H42 N12 O40 S4 Y2, 4(C10 H16 N2)'
_chemical_formula_sum            'C90 H106 N20 O40 S4 Y2'
_chemical_formula_weight         2414

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   13.5906(3)
_cell_length_b                   24.9418(5)
_cell_length_c                   15.2728(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.1120(10)
_cell_angle_gamma                90
_cell_volume                     5125.28(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.05

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2496

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.5937
_exptl_absorpt_correction_T_max  0.7457

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.057
_diffrn_reflns_number            57606
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.049
_diffrn_reflns_theta_max         28.315
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             12745
_reflns_number_gt                9164
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12745
_refine_ls_number_parameters     719
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1398
_refine_ls_wR_factor_gt          0.1245
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.093

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Y1 Y 0.05300(2) 0.05868(2) 0.10823(2) 0.01272(8) Uani 1 1 d . . . . .
S1 S -0.12408(7) 0.08260(4) 0.25275(6) 0.02070(19) Uani 0.9 1 d . . P A 1
S2 S 0.20163(7) -0.00141(4) 0.29437(6) 0.02305(19) Uani 0.9 1 d . . P B 1
S12 S -0.0817(7) 0.1188(4) 0.2723(6) 0.034(2) Uiso 0.1 1 d . . P A 2
S22 S 0.1931(7) 0.0387(4) 0.3254(6) 0.0319(19) Uiso 0.1 1 d . . P B 2
O1 O -0.08998(16) 0.07171(9) 0.00926(14) 0.0211(5) Uani 1 1 d . . . . .
O2 O -0.15918(16) 0.01120(8) -0.08811(14) 0.0211(5) Uani 1 1 d . . . . .
O3 O -0.2872(2) 0.22528(11) 0.07728(17) 0.0411(7) Uani 1 1 d . . . . .
O4 O -0.4369(2) 0.23683(11) 0.00999(18) 0.0387(6) Uani 1 1 d . . . . .
O5 O -0.49363(18) 0.03803(10) -0.23490(16) 0.0291(5) Uani 1 1 d . . . . .
O6 O -0.58214(17) 0.10562(10) -0.20227(17) 0.0326(6) Uani 1 1 d . . . . .
O7 O 0.10872(16) 0.07373(9) -0.02882(13) 0.0209(5) Uani 1 1 d . . . . .
O8 O 0.04111(16) 0.01508(8) -0.13086(14) 0.0208(5) Uani 1 1 d . . . . .
O9 O 0.3111(2) 0.21900(11) -0.12227(17) 0.0380(6) Uani 1 1 d . . . . .
O10 O 0.32972(19) 0.22704(10) -0.26003(17) 0.0343(6) Uani 1 1 d . . . . .
O11 O 0.0506(2) 0.05198(11) -0.43990(16) 0.0415(7) Uani 1 1 d . . . . .
O12 O 0.1324(2) 0.11863(12) -0.48033(16) 0.0456(8) Uani 1 1 d . . . . .
O13 O 0.20835(16) 0.10185(8) 0.14957(14) 0.0194(5) Uani 1 1 d . . . . .
O14 O 0.08748(17) 0.15602(9) 0.09323(15) 0.0239(5) Uani 1 1 d . . . . .
O15 O 0.5198(2) 0.17878(12) 0.2852(2) 0.0493(8) Uani 1 1 d . . . . .
O16 O 0.5665(3) 0.25678(15) 0.2425(3) 0.0730(11) Uani 1 1 d . . . . .
O17 O 0.2177(3) 0.32230(13) -0.0401(2) 0.0644(10) Uani 1 1 d . . . . .
O18 O 0.3607(3) 0.35393(12) 0.0153(2) 0.0737(12) Uani 1 1 d . . . . .
O19 O -0.04789(18) 0.10034(9) 0.19631(15) 0.0264(5) Uani 1 1 d . . . . .
O20 O 0.11225(17) 0.03033(10) 0.25677(14) 0.0274(5) Uani 1 1 d . . . . .
N1 N -0.3591(2) 0.21148(12) 0.02456(19) 0.0285(7) Uani 1 1 d . . . . .
N2 N -0.5051(2) 0.07875(11) -0.19269(18) 0.0230(6) Uani 1 1 d . . . . .
N3 N 0.2926(2) 0.20588(10) -0.20004(19) 0.0226(6) Uani 1 1 d . . . . .
N4 N 0.1034(2) 0.09132(12) -0.42372(18) 0.0270(6) Uani 1 1 d . . . . .
N5 N 0.5072(2) 0.21927(15) 0.2401(2) 0.0405(8) Uani 1 1 d . . . . .
N6 N 0.2953(4) 0.31955(13) 0.0095(3) 0.0514(11) Uani 1 1 d . . . . .
C1 C -0.1600(2) 0.05326(12) -0.04350(19) 0.0159(6) Uani 1 1 d . . . . .
C2 C -0.2560(2) 0.08497(12) -0.05621(19) 0.0152(6) Uani 1 1 d . . . . .
C3 C -0.2634(2) 0.13270(12) -0.01010(19) 0.0177(6) Uani 1 1 d . . . . .
H3A H -0.20896 0.145537 0.030372 0.021 Uiso 1 1 calc R U . . .
C4 C -0.3516(2) 0.16089(12) -0.0246(2) 0.0206(6) Uani 1 1 d . . . . .
C5 C -0.4323(2) 0.14453(12) -0.0830(2) 0.0195(6) Uani 1 1 d . . . . .
H5A H -0.492114 0.164776 -0.092345 0.023 Uiso 1 1 calc R U . . .
C6 C -0.4218(2) 0.09713(12) -0.12715(19) 0.0163(6) Uani 1 1 d . . . . .
C7 C -0.3366(2) 0.06659(11) -0.11450(19) 0.0154(6) Uani 1 1 d . . . . .
H7A H -0.33308 0.033615 -0.145022 0.018 Uiso 1 1 calc R U . . .
C8 C 0.0880(2) 0.05656(12) -0.10632(18) 0.0153(6) Uani 1 1 d . . . . .
C9 C 0.1266(2) 0.08941(12) -0.17760(19) 0.0151(6) Uani 1 1 d . . . . .
C10 C 0.1893(2) 0.13269(12) -0.15573(19) 0.0159(6) Uani 1 1 d . . . . .
H10A H 0.208618 0.142473 -0.095654 0.019 Uiso 1 1 calc R U . . .
C11 C 0.2231(2) 0.16136(11) -0.2231(2) 0.0167(6) Uani 1 1 d . . . . .
C12 C 0.1956(2) 0.14956(12) -0.3117(2) 0.0191(6) Uani 1 1 d . . . . .
H12A H 0.218421 0.170174 -0.357137 0.023 Uiso 1 1 calc R U . . .
C13 C 0.1332(2) 0.10625(12) -0.33037(19) 0.0184(6) Uani 1 1 d . . . . .
C14 C 0.0986(2) 0.07540(12) -0.26548(19) 0.0172(6) Uani 1 1 d . . . . .
H14A H 0.056686 0.045393 -0.280894 0.021 Uiso 1 1 calc R U . . .
C15 C 0.1766(2) 0.14765(12) 0.12180(19) 0.0184(6) Uani 1 1 d . . . . .
C16 C 0.2525(2) 0.19106(12) 0.1224(2) 0.0202(6) Uani 1 1 d . . . . .
C17 C 0.3415(2) 0.18634(12) 0.1799(2) 0.0224(7) Uani 1 1 d . . . . .
H17A H 0.352284 0.156766 0.219299 0.027 Uiso 1 1 calc R U . . .
C18 C 0.4136(3) 0.22515(14) 0.1788(2) 0.0290(8) Uani 1 1 d . . . . .
C19 C 0.4009(3) 0.26895(14) 0.1232(3) 0.0346(9) Uani 1 1 d . . . . .
H19A H 0.45129 0.29528 0.122776 0.042 Uiso 1 1 calc R U . . .
C20 C 0.3123(3) 0.27266(13) 0.0688(2) 0.0338(9) Uani 1 1 d . . . . .
C21 C 0.2369(3) 0.23481(13) 0.0665(2) 0.0268(7) Uani 1 1 d . . . . .
H21A H 0.176393 0.238886 0.027654 0.032 Uiso 1 1 calc R U . . .
C22 C -0.1957(3) 0.14164(17) 0.2643(3) 0.0395(10) Uani 0.9 1 d . . P A 1
H22A H -0.247787 0.133556 0.300648 0.059 Uiso 0.9 1 calc R U P A 1
H22B H -0.152321 0.169853 0.292813 0.059 Uiso 0.9 1 calc R U P A 1
H22C H -0.22633 0.153863 0.205759 0.059 Uiso 0.9 1 calc R U P A 1
C23 C -0.0641(3) 0.07742(17) 0.3621(2) 0.0347(9) Uani 0.9 1 d . . P A 1
H23A H -0.112039 0.065887 0.400592 0.052 Uiso 0.9 1 calc R U P A 1
H23B H -0.01025 0.051087 0.364851 0.052 Uiso 0.9 1 calc R U P A 1
H23C H -0.036605 0.112401 0.381896 0.052 Uiso 0.9 1 calc R U P A 1
C24 C 0.1848(3) -0.0141(2) 0.4063(3) 0.0502(12) Uani 0.9 1 d . . P B 1
H24A H 0.241189 -0.034977 0.435545 0.075 Uiso 0.9 1 calc R U P B 1
H24B H 0.180915 0.020035 0.437413 0.075 Uiso 0.9 1 calc R U P B 1
H24C H 0.123211 -0.03432 0.407453 0.075 Uiso 0.9 1 calc R U P B 1
C25 C 0.3049(3) 0.0407(2) 0.3149(3) 0.0607(14) Uani 0.9 1 d . . P B 1
H25A H 0.363266 0.0197 0.33952 0.091 Uiso 0.9 1 calc R U P B 1
H25B H 0.317231 0.057541 0.25947 0.091 Uiso 0.9 1 calc R U P B 1
H25C H 0.292308 0.068551 0.357208 0.091 Uiso 0.9 1 calc R U P B 1
C222 C -0.1957(3) 0.14164(17) 0.2643(3) 0.0395(10) Uani 0.1 1 d . . P A 2
H22D H -0.209404 0.153247 0.322683 0.059 Uiso 0.1 1 calc R U P A 2
H22E H -0.20355 0.172108 0.223397 0.059 Uiso 0.1 1 calc R U P A 2
H22F H -0.242385 0.113192 0.242013 0.059 Uiso 0.1 1 calc R U P A 2
C232 C -0.0641(3) 0.07742(17) 0.3621(2) 0.0347(9) Uani 0.1 1 d . . P A 2
H23D H -0.090696 0.094429 0.411665 0.052 Uiso 0.1 1 calc R U P A 2
H23E H -0.098635 0.043394 0.347547 0.052 Uiso 0.1 1 calc R U P A 2
H23F H 0.00711 0.070657 0.378688 0.052 Uiso 0.1 1 calc R U P A 2
C242 C 0.1848(3) -0.0141(2) 0.4063(3) 0.0502(12) Uani 0.1 1 d . . P B 2
H24D H 0.239236 -0.010132 0.455325 0.075 Uiso 0.1 1 calc R U P B 2
H24E H 0.121041 -0.011463 0.428955 0.075 Uiso 0.1 1 calc R U P B 2
H24F H 0.189809 -0.049132 0.378218 0.075 Uiso 0.1 1 calc R U P B 2
C252 C 0.3049(3) 0.0407(2) 0.3149(3) 0.0607(14) Uani 0.1 1 d . . P B 2
H25D H 0.344529 0.047046 0.372726 0.091 Uiso 0.1 1 calc R U P B 2
H25E H 0.324583 0.006526 0.2909 0.091 Uiso 0.1 1 calc R U P B 2
H25F H 0.316358 0.069833 0.274432 0.091 Uiso 0.1 1 calc R U P B 2
N7 N 0.3422(2) 0.07130(11) 0.00910(18) 0.0229(6) Uani 1 1 d . . . . .
H1 H 0.281657 0.054016 -0.006975 0.027 Uiso 1 1 d R U . . .
H2 H 0.331457 0.080816 0.066825 0.027 Uiso 1 1 d R U . . .
C26 C 0.4124(2) -0.00485(12) -0.0608(2) 0.0168(6) Uani 1 1 d . . . . .
C27 C 0.4210(2) 0.03484(12) 0.0052(2) 0.0170(6) Uani 1 1 d . . . . .
C28 C 0.5090(2) 0.04018(12) 0.0653(2) 0.0180(6) Uani 1 1 d . . . . .
C29 C 0.3190(2) -0.00663(14) -0.1264(2) 0.0238(7) Uani 1 1 d . . . . .
H29A H 0.327765 -0.031828 -0.173972 0.036 Uiso 1 1 calc R U . . .
H29B H 0.304892 0.02919 -0.151469 0.036 Uiso 1 1 calc R U . . .
H29C H 0.263411 -0.018423 -0.096693 0.036 Uiso 1 1 calc R U . . .
C30 C 0.5144(3) 0.08526(14) 0.1314(2) 0.0273(7) Uani 1 1 d . . . . .
H30A H 0.583751 0.090957 0.157439 0.041 Uiso 1 1 calc R U . . .
H30B H 0.474859 0.076029 0.178159 0.041 Uiso 1 1 calc R U . . .
H30C H 0.488162 0.118137 0.10164 0.041 Uiso 1 1 calc R U . . .
N8 N 0.5109(3) 0.11145(16) 0.4782(3) 0.0664(12) Uani 1 1 d . . . . .
H3 H 0.572427 0.125492 0.488796 0.08 Uiso 1 1 d R U . . .
H4 H 0.495447 0.124802 0.423216 0.08 Uiso 1 1 d R U . . .
C31 C 0.4380(3) 0.03461(19) 0.5403(3) 0.0455(10) Uani 1 1 d . . . . .
C32 C 0.5050(3) 0.05610(17) 0.4902(3) 0.0445(10) Uani 1 1 d . . . . .
C33 C 0.5676(3) 0.02146(19) 0.4474(3) 0.0440(10) Uani 1 1 d . . . . .
C34 C 0.3740(4) 0.0738(2) 0.5805(3) 0.0522(12) Uani 1 1 d . . . . .
H34A H 0.414404 0.104426 0.604182 0.078 Uiso 1 1 calc R U . . .
H34B H 0.345273 0.056287 0.62852 0.078 Uiso 1 1 calc R U . . .
H34C H 0.320548 0.086207 0.535318 0.078 Uiso 1 1 calc R U . . .
C35 C 0.6388(4) 0.0447(2) 0.3879(3) 0.0603(14) Uani 1 1 d . . . . .
H35A H 0.676983 0.074093 0.418814 0.09 Uiso 1 1 calc R U . . .
H35B H 0.60056 0.058287 0.333187 0.09 Uiso 1 1 calc R U . . .
H35C H 0.684391 0.016618 0.373626 0.09 Uiso 1 1 calc R U . . .
N9 N 0.2899(3) 0.19221(14) 0.4408(2) 0.0513(10) Uani 1 1 d . . . . .
H5 H 0.280947 0.214244 0.485657 0.062 Uiso 1 1 d R U . . .
H6 H 0.247797 0.166463 0.453637 0.062 Uiso 1 1 d R U . . .
N10 N 0.2120(3) 0.35806(13) 0.1910(2) 0.0525(11) Uani 1 1 d . . . . .
H7 H 0.240014 0.340564 0.149292 0.063 Uiso 1 1 d R U . . .
H8 H 0.219574 0.393304 0.202732 0.063 Uiso 1 1 d R U . . .
C36 C 0.2694(3) 0.23496(15) 0.3787(3) 0.0362(9) Uani 1 1 d . . . . .
C37 C 0.3410(3) 0.27472(15) 0.3745(3) 0.0370(9) Uani 1 1 d . . . . .
C38 C 0.3211(3) 0.31558(14) 0.3109(3) 0.0352(9) Uani 1 1 d . . . . .
C39 C 0.2303(3) 0.31679(13) 0.2559(2) 0.0329(9) Uani 1 1 d . . . . .
C40 C 0.1591(3) 0.27669(14) 0.2608(2) 0.0323(8) Uani 1 1 d . . . . .
C41 C 0.1791(3) 0.23550(14) 0.3212(2) 0.0329(9) Uani 1 1 d . . . . .
C42 C 0.4360(4) 0.2720(2) 0.4384(3) 0.0596(13) Uani 1 1 d . . . . .
H42A H 0.480205 0.301212 0.425877 0.089 Uiso 1 1 calc R U . . .
H42B H 0.468755 0.237505 0.431758 0.089 Uiso 1 1 calc R U . . .
H42C H 0.420956 0.27547 0.498985 0.089 Uiso 1 1 calc R U . . .
C43 C 0.3959(4) 0.35832(17) 0.2991(3) 0.0511(12) Uani 1 1 d . . . . .
H43A H 0.366701 0.393688 0.306334 0.077 Uiso 1 1 calc R U . . .
H43B H 0.415212 0.355513 0.239855 0.077 Uiso 1 1 calc R U . . .
H43C H 0.454771 0.353657 0.343594 0.077 Uiso 1 1 calc R U . . .
C44 C 0.0621(3) 0.28031(17) 0.1984(3) 0.0460(10) Uani 1 1 d . . . . .
H44A H 0.021756 0.248435 0.205391 0.069 Uiso 1 1 calc R U . . .
H44B H 0.076091 0.282405 0.13731 0.069 Uiso 1 1 calc R U . . .
H44C H 0.025732 0.312443 0.212258 0.069 Uiso 1 1 calc R U . . .
C45 C 0.1052(3) 0.19052(16) 0.3271(3) 0.0441(11) Uani 1 1 d . . . . .
H45A H 0.05564 0.190562 0.273785 0.066 Uiso 1 1 calc R U . . .
H45B H 0.071868 0.19586 0.379265 0.066 Uiso 1 1 calc R U . . .
H45C H 0.140255 0.156091 0.331886 0.066 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Y1 O8 2.294(2) 3 ?
Y1 O19 2.300(2) . ?
Y1 O1 2.310(2) . ?
Y1 O2 2.311(2) 3 ?
Y1 O7 2.354(2) . ?
Y1 O13 2.375(2) . ?
Y1 O20 2.404(2) . ?
Y1 O14 2.489(2) . ?
Y1 C15 2.773(3) . ?
Y1 Y1 4.4978(5) 3 ?
S1 O19 1.504(2) . ?
S1 C23 1.757(4) . ?
S1 C22 1.788(4) . ?
S2 O20 1.495(2) . ?
S2 C25 1.746(5) . ?
S2 C24 1.785(4) . ?
S12 O19 1.387(10) . ?
S12 C222 1.638(10) . ?
S12 C232 1.707(10) . ?
S22 O20 1.423(10) . ?
S22 C252 1.552(11) . ?
S22 C242 1.821(10) . ?
O1 C1 1.245(4) . ?
O2 C1 1.252(4) . ?
O3 N1 1.225(4) . ?
O4 N1 1.225(4) . ?
O5 N2 1.225(4) . ?
O6 N2 1.235(3) . ?
O7 C8 1.253(4) . ?
O8 C8 1.245(4) . ?
O9 N3 1.224(4) . ?
O10 N3 1.226(3) . ?
O11 N4 1.220(4) . ?
O12 N4 1.209(3) . ?
O13 C15 1.272(4) . ?
O14 C15 1.246(4) . ?
O15 N5 1.221(5) . ?
O16 N5 1.231(4) . ?
O17 N6 1.210(5) . ?
O18 N6 1.230(5) . ?
N1 C4 1.479(4) . ?
N2 C6 1.474(4) . ?
N3 C11 1.468(4) . ?
N4 C13 1.474(4) . ?
N5 C18 1.476(5) . ?
N6 C20 1.478(5) . ?
C1 C2 1.514(4) . ?
C2 C7 1.389(4) . ?
C2 C3 1.394(4) . ?
C3 C4 1.381(4) . ?
C3 H3A 0.95 . ?
C4 C5 1.374(4) . ?
C5 C6 1.379(4) . ?
C5 H5A 0.95 . ?
C6 C7 1.377(4) . ?
C7 H7A 0.95 . ?
C8 C9 1.514(4) . ?
C9 C10 1.386(4) . ?
C9 C14 1.387(4) . ?
C10 C11 1.384(4) . ?
C10 H10A 0.95 . ?
C11 C12 1.384(4) . ?
C12 C13 1.378(4) . ?
C12 H12A 0.95 . ?
C13 C14 1.388(4) . ?
C14 H14A 0.95 . ?
C15 C16 1.494(4) . ?
C16 C21 1.383(4) . ?
C16 C17 1.396(5) . ?
C17 C18 1.379(4) . ?
C17 H17A 0.95 . ?
C18 C19 1.380(5) . ?
C19 C20 1.365(6) . ?
C19 H19A 0.95 . ?
C20 C21 1.390(5) . ?
C21 H21A 0.95 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C222 H22D 0.98 . ?
C222 H22E 0.98 . ?
C222 H22F 0.98 . ?
C232 H23D 0.98 . ?
C232 H23E 0.98 . ?
C232 H23F 0.98 . ?
C242 H24D 0.98 . ?
C242 H24E 0.98 . ?
C242 H24F 0.98 . ?
C252 H25D 0.98 . ?
C252 H25E 0.98 . ?
C252 H25F 0.98 . ?
N7 C27 1.412(4) . ?
N7 H1 0.9311 . ?
N7 H2 0.9442 . ?
C26 C28 1.393(4) 3_655 ?
C26 C27 1.406(4) . ?
C26 C29 1.504(4) . ?
C27 C28 1.407(4) . ?
C28 C30 1.507(4) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
N8 C32 1.396(6) . ?
N8 H3 0.9 . ?
N8 H4 0.9 . ?
C31 C32 1.378(6) . ?
C31 C33 1.415(6) 3_656 ?
C31 C34 1.496(6) . ?
C32 C33 1.434(6) . ?
C33 C35 1.531(6) . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
N9 C36 1.428(5) . ?
N9 H5 0.9 . ?
N9 H6 0.9 . ?
N10 C39 1.426(5) . ?
N10 H7 0.9 . ?
N10 H8 0.8999 . ?
C36 C37 1.397(6) . ?
C36 C41 1.405(6) . ?
C37 C38 1.408(6) . ?
C37 C42 1.506(6) . ?
C38 C39 1.392(6) . ?
C38 C43 1.502(5) . ?
C39 C40 1.401(5) . ?
C40 C41 1.381(5) . ?
C40 C44 1.517(6) . ?
C41 C45 1.517(5) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?

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
O8 Y1 O19 83.29(8) 3 . ?
O8 Y1 O1 77.06(8) 3 . ?
O19 Y1 O1 78.66(8) . . ?
O8 Y1 O2 77.71(8) 3 3 ?
O19 Y1 O2 148.60(8) . 3 ?
O1 Y1 O2 120.16(8) . 3 ?
O8 Y1 O7 121.19(8) 3 . ?
O19 Y1 O7 137.82(8) . . ?
O1 Y1 O7 75.06(7) . . ?
O2 Y1 O7 73.55(8) 3 . ?
O8 Y1 O13 144.79(7) 3 . ?
O19 Y1 O13 102.75(8) . . ?
O1 Y1 O13 138.10(7) . . ?
O2 Y1 O13 80.15(7) 3 . ?
O7 Y1 O13 77.21(7) . . ?
O8 Y1 O20 75.03(8) 3 . ?
O19 Y1 O20 74.27(8) . . ?
O1 Y1 O20 142.90(8) . . ?
O2 Y1 O20 76.78(8) 3 . ?
O7 Y1 O20 141.16(8) . . ?
O13 Y1 O20 73.48(8) . . ?
O8 Y1 O14 155.79(8) 3 . ?
O19 Y1 O14 75.45(8) . . ?
O1 Y1 O14 87.39(8) . . ?
O2 Y1 O14 126.45(7) 3 . ?
O7 Y1 O14 70.99(8) . . ?
O13 Y1 O14 53.87(7) . . ?
O20 Y1 O14 109.35(8) . . ?
O8 Y1 C15 167.16(8) 3 . ?
O19 Y1 C15 89.99(8) . . ?
O1 Y1 C15 112.41(9) . . ?
O2 Y1 C15 103.31(8) 3 . ?
O7 Y1 C15 70.81(8) . . ?
O13 Y1 C15 27.23(8) . . ?
O20 Y1 C15 92.64(9) . . ?
O14 Y1 C15 26.70(8) . . ?
O8 Y1 Y1 57.41(5) 3 3 ?
O19 Y1 Y1 124.64(6) . 3 ?
O1 Y1 Y1 57.18(6) . 3 ?
O2 Y1 Y1 63.42(6) 3 3 ?
O7 Y1 Y1 63.90(5) . 3 ?
O13 Y1 Y1 132.15(5) . 3 ?
O20 Y1 Y1 122.14(6) . 3 ?
O14 Y1 Y1 127.74(5) . 3 ?
C15 Y1 Y1 134.71(6) . 3 ?
O19 S1 C23 107.57(17) . . ?
O19 S1 C22 104.04(16) . . ?
C23 S1 C22 98.79(19) . . ?
O20 S2 C25 109.8(2) . . ?
O20 S2 C24 104.78(18) . . ?
C25 S2 C24 98.2(2) . . ?
O19 S12 C222 118.3(7) . . ?
O19 S12 C232 116.5(6) . . ?
C222 S12 C232 107.1(6) . . ?
O20 S22 C252 126.5(7) . . ?
O20 S22 C242 106.2(6) . . ?
C252 S22 C242 104.4(6) . . ?
C1 O1 Y1 150.1(2) . . ?
C1 O2 Y1 139.3(2) . 3 ?
C8 O7 Y1 136.71(19) . . ?
C8 O8 Y1 153.34(19) . 3 ?
C15 O13 Y1 94.11(18) . . ?
C15 O14 Y1 89.47(18) . . ?
S12 O19 Y1 159.3(4) . . ?
S1 O19 Y1 135.86(14) . . ?
S22 O20 Y1 140.6(4) . . ?
S2 O20 Y1 131.61(13) . . ?
O3 N1 O4 124.2(3) . . ?
O3 N1 C4 117.9(3) . . ?
O4 N1 C4 117.9(3) . . ?
O5 N2 O6 123.8(3) . . ?
O5 N2 C6 118.2(3) . . ?
O6 N2 C6 118.0(3) . . ?
O9 N3 O10 124.1(3) . . ?
O9 N3 C11 118.2(3) . . ?
O10 N3 C11 117.7(3) . . ?
O12 N4 O11 123.3(3) . . ?
O12 N4 C13 118.4(3) . . ?
O11 N4 C13 118.2(3) . . ?
O15 N5 O16 125.0(4) . . ?
O15 N5 C18 118.6(3) . . ?
O16 N5 C18 116.4(4) . . ?
O17 N6 O18 124.3(4) . . ?
O17 N6 C20 118.4(4) . . ?
O18 N6 C20 117.3(5) . . ?
O1 C1 O2 126.7(3) . . ?
O1 C1 C2 117.1(3) . . ?
O2 C1 C2 116.2(3) . . ?
C7 C2 C3 119.9(3) . . ?
C7 C2 C1 119.8(3) . . ?
C3 C2 C1 120.2(3) . . ?
C4 C3 C2 118.5(3) . . ?
C4 C3 H3A 120.8 . . ?
C2 C3 H3A 120.8 . . ?
C5 C4 C3 123.3(3) . . ?
C5 C4 N1 118.5(3) . . ?
C3 C4 N1 118.3(3) . . ?
C4 C5 C6 116.3(3) . . ?
C4 C5 H5A 121.8 . . ?
C6 C5 H5A 121.8 . . ?
C7 C6 C5 123.3(3) . . ?
C7 C6 N2 118.2(3) . . ?
C5 C6 N2 118.5(3) . . ?
C6 C7 C2 118.7(3) . . ?
C6 C7 H7A 120.7 . . ?
C2 C7 H7A 120.7 . . ?
O8 C8 O7 127.3(3) . . ?
O8 C8 C9 116.6(3) . . ?
O7 C8 C9 116.1(3) . . ?
C10 C9 C14 120.3(3) . . ?
C10 C9 C8 120.8(3) . . ?
C14 C9 C8 118.9(3) . . ?
C11 C10 C9 118.7(3) . . ?
C11 C10 H10A 120.6 . . ?
C9 C10 H10A 120.6 . . ?
C10 C11 C12 123.0(3) . . ?
C10 C11 N3 118.9(3) . . ?
C12 C11 N3 118.1(3) . . ?
C13 C12 C11 116.3(3) . . ?
C13 C12 H12A 121.9 . . ?
C11 C12 H12A 121.9 . . ?
C12 C13 C14 123.2(3) . . ?
C12 C13 N4 118.4(3) . . ?
C14 C13 N4 118.4(3) . . ?
C9 C14 C13 118.5(3) . . ?
C9 C14 H14A 120.8 . . ?
C13 C14 H14A 120.8 . . ?
O14 C15 O13 122.3(3) . . ?
O14 C15 C16 121.1(3) . . ?
O13 C15 C16 116.6(3) . . ?
O14 C15 Y1 63.83(16) . . ?
O13 C15 Y1 58.66(15) . . ?
C16 C15 Y1 172.1(2) . . ?
C21 C16 C17 119.8(3) . . ?
C21 C16 C15 121.5(3) . . ?
C17 C16 C15 118.6(3) . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 H17A 120.4 . . ?
C16 C17 H17A 120.4 . . ?
C17 C18 C19 122.4(4) . . ?
C17 C18 N5 118.2(3) . . ?
C19 C18 N5 119.4(3) . . ?
C20 C19 C18 116.9(3) . . ?
C20 C19 H19A 121.6 . . ?
C18 C19 H19A 121.6 . . ?
C19 C20 C21 123.5(3) . . ?
C19 C20 N6 118.4(4) . . ?
C21 C20 N6 118.1(4) . . ?
C16 C21 C20 118.2(4) . . ?
C16 C21 H21A 120.9 . . ?
C20 C21 H21A 120.9 . . ?
S1 C22 H22A 109.5 . . ?
S1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S1 C23 H23A 109.5 . . ?
S1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S2 C25 H25A 109.5 . . ?
S2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
S2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S12 C222 H22D 109.5 . . ?
S12 C222 H22E 109.5 . . ?
H22D C222 H22E 109.5 . . ?
S12 C222 H22F 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
S12 C232 H23D 109.5 . . ?
S12 C232 H23E 109.5 . . ?
H23D C232 H23E 109.5 . . ?
S12 C232 H23F 109.5 . . ?
H23D C232 H23F 109.5 . . ?
H23E C232 H23F 109.5 . . ?
S22 C242 H24D 109.5 . . ?
S22 C242 H24E 109.5 . . ?
H24D C242 H24E 109.5 . . ?
S22 C242 H24F 109.5 . . ?
H24D C242 H24F 109.5 . . ?
H24E C242 H24F 109.5 . . ?
S22 C252 H25D 109.5 . . ?
S22 C252 H25E 109.5 . . ?
H25D C252 H25E 109.5 . . ?
S22 C252 H25F 109.5 . . ?
H25D C252 H25F 109.5 . . ?
H25E C252 H25F 109.5 . . ?
C27 N7 H1 109.8 . . ?
C27 N7 H2 114.8 . . ?
H1 N7 H2 96.6 . . ?
C28 C26 C27 119.6(3) 3_655 . ?
C28 C26 C29 122.0(3) 3_655 . ?
C27 C26 C29 118.4(3) . . ?
C26 C27 C28 120.7(3) . . ?
C26 C27 N7 119.8(3) . . ?
C28 C27 N7 119.4(3) . . ?
C26 C28 C27 119.7(3) 3_655 . ?
C26 C28 C30 122.7(3) 3_655 . ?
C27 C28 C30 117.7(3) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 N8 H3 115.5 . . ?
C32 N8 H4 118.5 . . ?
H3 N8 H4 96.5 . . ?
C32 C31 C33 120.7(4) . 3_656 ?
C32 C31 C34 116.3(4) . . ?
C33 C31 C34 123.0(4) 3_656 . ?
C31 C32 N8 120.8(4) . . ?
C31 C32 C33 120.0(4) . . ?
N8 C32 C33 119.2(4) . . ?
C31 C33 C32 119.2(4) 3_656 . ?
C31 C33 C35 120.3(4) 3_656 . ?
C32 C33 C35 120.5(4) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 N9 H5 90.9 . . ?
C36 N9 H6 127.4 . . ?
H5 N9 H6 96.4 . . ?
C39 N10 H7 95.3 . . ?
C39 N10 H8 124.3 . . ?
H7 N10 H8 124.5 . . ?
C37 C36 C41 121.1(4) . . ?
C37 C36 N9 119.2(4) . . ?
C41 C36 N9 119.6(4) . . ?
C36 C37 C38 118.6(4) . . ?
C36 C37 C42 118.5(4) . . ?
C38 C37 C42 122.9(4) . . ?
C39 C38 C37 120.0(3) . . ?
C39 C38 C43 118.1(4) . . ?
C37 C38 C43 121.9(4) . . ?
C38 C39 C40 120.8(4) . . ?
C38 C39 N10 119.2(3) . . ?
C40 C39 N10 120.0(4) . . ?
C41 C40 C39 119.7(4) . . ?
C41 C40 C44 122.4(3) . . ?
C39 C40 C44 118.0(4) . . ?
C40 C41 C36 119.8(3) . . ?
C40 C41 C45 121.3(4) . . ?
C36 C41 C45 118.9(4) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

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
N7 H1 O7 0.93 2.38 3.145(3) 139.5 .
N7 H2 O13 0.94 2.3 3.098(3) 142.4 .
N8 H3 O17 0.9 2.46 3.306(6) 157.5 4_666
N8 H4 O15 0.9 2.56 3.410(6) 157.2 .
N9 H5 O3 0.9 2.34 3.208(5) 163.3 4_666
N9 H6 O12 0.9 2.31 3.183(5) 162.6 1_556
N10 H7 N6 0.9 2.42 3.282(5) 160.9 .
N10 H8 S2 0.9 2.83 3.693(3) 160.1 2



# END of CIF
####################################################################### 
# 
# 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_5
_audit_block_doi                 10.5517/ccdc.csd.cc2k8bck
_database_code_depnum_ccdc_archive 'CCDC 2361498'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d4me00124a 2024
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-11-29 downloaded from the CCDC.
;

_audit_creation_date             2017-03-06T19:12:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C50 H42 Ho2 N12 O40 S4, 4(C10 H16 N2)'
_chemical_formula_sum            'C90 H106 Ho2 N20 O40 S4'
_chemical_formula_weight         2566.04

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   13.6054(5)
_cell_length_b                   25.0164(9)
_cell_length_c                   15.3117(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.1120(10)
_cell_angle_gamma                90
_cell_volume                     5159.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9797
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      30.85

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2608

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_T_max  0.7462

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_number            72766
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.308
_diffrn_reflns_theta_max         31.554
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.956
_reflns_Friedel_coverage         0
_reflns_number_total             16481
_reflns_number_gt                13629
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+6.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         16481
_refine_ls_number_parameters     718
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.319
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.104

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Ho1 Ho 0.05318(2) 0.05821(2) 0.10793(2) 0.01555(3) Uani 1 1 d . . . . .
S1 S -0.12341(5) 0.08261(3) 0.25261(5) 0.02591(14) Uani 0.89 1 d . . P A 1
S12 S -0.0805(6) 0.1176(4) 0.2731(6) 0.0472(18) Uiso 0.11 1 d . . P A 2
S2 S 0.20213(6) -0.00097(3) 0.29399(5) 0.02830(16) Uani 0.84 1 d . . P B 1
S22 S 0.1932(4) 0.0394(2) 0.3245(4) 0.0420(11) Uiso 0.16 1 d . . P B 2
O1 O -0.09015(14) 0.07165(8) 0.00999(13) 0.0281(4) Uani 1 1 d . . . . .
O2 O -0.15937(14) 0.01153(7) -0.08742(13) 0.0268(4) Uani 1 1 d . . . . .
O3 O -0.2870(2) 0.22488(10) 0.07761(17) 0.0547(7) Uani 1 1 d . . . . .
O4 O -0.4365(2) 0.23601(10) 0.01132(18) 0.0523(7) Uani 1 1 d . . . . .
O5 O -0.49252(16) 0.03878(10) -0.23424(15) 0.0380(5) Uani 1 1 d . . . . .
O6 O -0.58069(15) 0.10578(10) -0.20138(16) 0.0430(6) Uani 1 1 d . . . . .
O7 O 0.10814(14) 0.07349(8) -0.02901(11) 0.0259(4) Uani 1 1 d . . . . .
O8 O 0.04082(14) 0.01517(7) -0.13110(12) 0.0267(4) Uani 1 1 d . . . . .
O9 O 0.3113(2) 0.21823(10) -0.12165(16) 0.0505(6) Uani 1 1 d . . . . .
O10 O 0.32836(18) 0.22711(10) -0.25822(16) 0.0451(6) Uani 1 1 d . . . . .
O11 O 0.0510(2) 0.05264(11) -0.43893(15) 0.0566(8) Uani 1 1 d . . . . .
O12 O 0.1317(2) 0.11929(12) -0.47890(14) 0.0560(7) Uani 1 1 d . . . . .
O13 O 0.20818(13) 0.10172(7) 0.14956(12) 0.0245(4) Uani 1 1 d . . . . .
O14 O 0.08755(14) 0.15547(8) 0.09316(14) 0.0299(4) Uani 1 1 d . . . . .
O15 O 0.5194(2) 0.17921(12) 0.2838(2) 0.0639(8) Uani 1 1 d . . . . .
O16 O 0.5646(2) 0.25692(15) 0.2417(2) 0.0854(11) Uani 1 1 d . . . . .
O17 O 0.2155(3) 0.32109(13) -0.0411(2) 0.0803(11) Uani 1 1 d . . . . .
O18 O 0.3579(3) 0.35297(12) 0.0142(2) 0.0890(13) Uani 1 1 d . . . . .
O19 O -0.04770(16) 0.10000(8) 0.19652(13) 0.0327(4) Uani 1 1 d . . . . .
O20 O 0.11258(15) 0.02994(9) 0.25605(12) 0.0342(5) Uani 1 1 d . . . . .
N1 N -0.3586(2) 0.21083(10) 0.02528(17) 0.0366(6) Uani 1 1 d . . . . .
N2 N -0.50460(17) 0.07910(10) -0.19204(16) 0.0288(5) Uani 1 1 d . . . . .
N3 N 0.29197(17) 0.20571(9) -0.19872(17) 0.0297(5) Uani 1 1 d . . . . .
N4 N 0.1030(2) 0.09191(11) -0.42247(15) 0.0340(5) Uani 1 1 d . . . . .
N5 N 0.5060(2) 0.21963(14) 0.2390(2) 0.0497(8) Uani 1 1 d . . . . .
N6 N 0.2939(4) 0.31871(12) 0.0092(3) 0.0622(11) Uani 1 1 d . . . . .
C1 C -0.15959(17) 0.05340(10) -0.04265(16) 0.0201(4) Uani 1 1 d . . . . .
C2 C -0.25556(17) 0.08498(9) -0.05522(15) 0.0187(4) Uani 1 1 d . . . . .
C3 C -0.26264(19) 0.13247(10) -0.00926(16) 0.0226(5) Uani 1 1 d . . . . .
H3A H -0.208106 0.145254 0.03092 0.027 Uiso 1 1 calc R U . . .
C4 C -0.3511(2) 0.16068(10) -0.02347(17) 0.0256(5) Uani 1 1 d . . . . .
C5 C -0.43226(19) 0.14453(11) -0.08222(17) 0.0249(5) Uani 1 1 d . . . . .
H5A H -0.491881 0.164784 -0.091618 0.03 Uiso 1 1 calc R U . . .
C6 C -0.42160(17) 0.09713(10) -0.12650(16) 0.0216(5) Uani 1 1 d . . . . .
C7 C -0.33589(17) 0.06677(9) -0.11422(16) 0.0197(4) Uani 1 1 d . . . . .
H7A H -0.331862 0.034175 -0.145353 0.024 Uiso 1 1 calc R U . . .
C8 C 0.08793(16) 0.05653(9) -0.10629(15) 0.0180(4) Uani 1 1 d . . . . .
C9 C 0.12620(16) 0.08925(9) -0.17746(15) 0.0173(4) Uani 1 1 d . . . . .
C10 C 0.18905(17) 0.13270(9) -0.15514(16) 0.0189(4) Uani 1 1 d . . . . .
H10A H 0.208328 0.142364 -0.095169 0.023 Uiso 1 1 calc R U . . .
C11 C 0.22256(18) 0.16131(10) -0.22202(17) 0.0209(5) Uani 1 1 d . . . . .
C12 C 0.19517(19) 0.14972(10) -0.31046(17) 0.0240(5) Uani 1 1 d . . . . .
H12A H 0.217943 0.170396 -0.355623 0.029 Uiso 1 1 calc R U . . .
C13 C 0.13292(19) 0.10644(10) -0.32939(16) 0.0233(5) Uani 1 1 d . . . . .
C14 C 0.09845(18) 0.07577(10) -0.26516(16) 0.0217(5) Uani 1 1 d . . . . .
H14A H 0.056435 0.04594 -0.280863 0.026 Uiso 1 1 calc R U . . .
C15 C 0.17650(19) 0.14730(10) 0.12161(16) 0.0221(5) Uani 1 1 d . . . . .
C16 C 0.2524(2) 0.19081(10) 0.12246(17) 0.0241(5) Uani 1 1 d . . . . .
C17 C 0.3407(2) 0.18623(10) 0.17933(19) 0.0273(5) Uani 1 1 d . . . . .
H17A H 0.351966 0.156604 0.218278 0.033 Uiso 1 1 calc R U . . .
C18 C 0.4124(2) 0.22546(12) 0.1785(2) 0.0346(7) Uani 1 1 d . . . . .
C19 C 0.3993(3) 0.26886(12) 0.1230(2) 0.0420(8) Uani 1 1 d . . . . .
H19A H 0.449391 0.29528 0.122599 0.05 Uiso 1 1 calc R U . . .
C20 C 0.3113(3) 0.27226(11) 0.0684(2) 0.0397(8) Uani 1 1 d . . . . .
C21 C 0.2360(2) 0.23430(11) 0.06631(19) 0.0318(6) Uani 1 1 d . . . . .
H21A H 0.175336 0.238132 0.027624 0.038 Uiso 1 1 calc R U . . .
C22 C -0.1949(3) 0.14149(16) 0.2634(3) 0.0532(10) Uani 0.89 1 d . . P A 1
H22A H -0.247014 0.133614 0.299654 0.08 Uiso 0.89 1 calc R U P A 1
H22B H -0.151632 0.169724 0.291536 0.08 Uiso 0.89 1 calc R U P A 1
H22C H -0.22545 0.153449 0.204819 0.08 Uiso 0.89 1 calc R U P A 1
C23 C -0.0636(3) 0.07791(16) 0.3619(2) 0.0444(8) Uani 0.89 1 d . . P A 1
H23A H -0.111545 0.066552 0.400341 0.067 Uiso 0.89 1 calc R U P A 1
H23B H -0.009735 0.051689 0.36501 0.067 Uiso 0.89 1 calc R U P A 1
H23C H -0.036286 0.112878 0.381279 0.067 Uiso 0.89 1 calc R U P A 1
C24 C 0.1851(3) -0.0143(2) 0.4054(2) 0.0653(13) Uani 0.84 1 d . . P B 1
H24A H 0.241822 -0.034766 0.434604 0.098 Uiso 0.84 1 calc R U P B 1
H24B H 0.179918 0.019503 0.436686 0.098 Uiso 0.84 1 calc R U P B 1
H24C H 0.12405 -0.035069 0.406039 0.098 Uiso 0.84 1 calc R U P B 1
C25 C 0.3053(3) 0.0406(2) 0.3156(3) 0.0775(16) Uani 0.84 1 d . . P B 1
H25A H 0.363187 0.019383 0.340406 0.116 Uiso 0.84 1 calc R U P B 1
H25B H 0.318392 0.057429 0.26058 0.116 Uiso 0.84 1 calc R U P B 1
H25C H 0.292539 0.068241 0.35781 0.116 Uiso 0.84 1 calc R U P B 1
C222 C -0.1949(3) 0.14149(16) 0.2634(3) 0.0532(10) Uani 0.11 1 d . . P A 2
H22D H -0.20982 0.152633 0.321454 0.08 Uiso 0.11 1 calc R U P A 2
H22E H -0.200841 0.1723 0.223439 0.08 Uiso 0.11 1 calc R U P A 2
H22F H -0.241952 0.113697 0.239462 0.08 Uiso 0.11 1 calc R U P A 2
C232 C -0.0636(3) 0.07791(16) 0.3619(2) 0.0444(8) Uani 0.11 1 d . . P A 2
H23D H -0.090288 0.095394 0.410818 0.067 Uiso 0.11 1 calc R U P A 2
H23E H -0.09819 0.043925 0.348148 0.067 Uiso 0.11 1 calc R U P A 2
H23F H 0.007473 0.071176 0.378775 0.067 Uiso 0.11 1 calc R U P A 2
C242 C 0.1851(3) -0.0143(2) 0.4054(2) 0.0653(13) Uani 0.16 1 d . . P B 2
H24D H 0.238819 -0.010246 0.454735 0.098 Uiso 0.16 1 calc R U P B 2
H24E H 0.120925 -0.012253 0.427393 0.098 Uiso 0.16 1 calc R U P B 2
H24F H 0.191095 -0.049086 0.377096 0.098 Uiso 0.16 1 calc R U P B 2
C252 C 0.3053(3) 0.0406(2) 0.3156(3) 0.0775(16) Uani 0.16 1 d . . P B 2
H25D H 0.343987 0.047953 0.373259 0.116 Uiso 0.16 1 calc R U P B 2
H25E H 0.325109 0.005852 0.293973 0.116 Uiso 0.16 1 calc R U P B 2
H25F H 0.317754 0.068601 0.273776 0.116 Uiso 0.16 1 calc R U P B 2
N7 N 0.34223(17) 0.07078(10) 0.00951(17) 0.0305(5) Uani 1 1 d . . . . .
H1 H 0.338622 0.08306 0.064208 0.037 Uiso 1 1 d R U . . .
H2 H 0.280522 0.05823 -0.007632 0.037 Uiso 1 1 d R U . . .
C26 C 0.42097(18) 0.03463(10) 0.00525(17) 0.0222(5) Uani 1 1 d . . . . .
C27 C 0.41280(17) -0.00464(10) -0.06052(16) 0.0217(5) Uani 1 1 d . . . . .
C28 C 0.50837(19) 0.03986(10) 0.06520(17) 0.0229(5) Uani 1 1 d . . . . .
C29 C 0.31907(19) -0.00707(13) -0.12600(19) 0.0312(6) Uani 1 1 d . . . . .
H29A H 0.264472 -0.020448 -0.096626 0.047 Uiso 1 1 calc R U . . .
H29B H 0.329098 -0.031125 -0.174474 0.047 Uiso 1 1 calc R U . . .
H29C H 0.30274 0.028792 -0.149436 0.047 Uiso 1 1 calc R U . . .
C30 C 0.5144(2) 0.08447(13) 0.1321(2) 0.0346(6) Uani 1 1 d . . . . .
H30A H 0.583811 0.090021 0.157699 0.052 Uiso 1 1 calc R U . . .
H30B H 0.475334 0.074943 0.1789 0.052 Uiso 1 1 calc R U . . .
H30C H 0.487962 0.117413 0.103116 0.052 Uiso 1 1 calc R U . . .
N8 N 0.5113(3) 0.11064(15) 0.4787(3) 0.0753(12) Uani 1 1 d . . . . .
H3 H 0.572784 0.124657 0.488735 0.09 Uiso 1 1 d R U . . .
H4 H 0.498024 0.124347 0.423935 0.09 Uiso 1 1 d R U . . .
C31 C 0.4376(3) 0.03470(16) 0.5402(2) 0.0467(8) Uani 1 1 d . . . . .
C32 C 0.5057(3) 0.05575(15) 0.4894(3) 0.0467(8) Uani 1 1 d . . . . .
C33 C 0.5672(3) 0.02140(16) 0.4478(2) 0.0454(8) Uani 1 1 d . . . . .
C34 C 0.3749(3) 0.07359(18) 0.5799(3) 0.0572(10) Uani 1 1 d . . . . .
H34A H 0.346265 0.056372 0.628027 0.086 Uiso 1 1 calc R U . . .
H34B H 0.321402 0.086024 0.534918 0.086 Uiso 1 1 calc R U . . .
H34C H 0.415547 0.104124 0.603208 0.086 Uiso 1 1 calc R U . . .
C35 C 0.6387(4) 0.0447(2) 0.3888(3) 0.0635(12) Uani 1 1 d . . . . .
H35D H 0.682002 0.016288 0.372079 0.095 Uiso 1 1 calc R U . . .
H35E H 0.679258 0.072645 0.421132 0.095 Uiso 1 1 calc R U . . .
H35F H 0.60065 0.060061 0.335648 0.095 Uiso 1 1 calc R U . . .
N9 N 0.2897(3) 0.19289(14) 0.4402(2) 0.0653(10) Uani 1 1 d . . . . .
H5 H 0.278203 0.214632 0.484535 0.078 Uiso 1 1 d R U . . .
H6 H 0.246453 0.167484 0.451755 0.078 Uiso 1 1 d R U . . .
N10 N 0.2100(3) 0.35824(12) 0.1912(2) 0.0637(10) Uani 1 1 d . . . . .
H7 H 0.238585 0.340898 0.149816 0.076 Uiso 1 1 d R U . . .
H8 H 0.218425 0.393338 0.202746 0.076 Uiso 1 1 d R U . . .
C36 C 0.2682(3) 0.23548(13) 0.3784(2) 0.0428(8) Uani 1 1 d . . . . .
C37 C 0.3405(3) 0.27484(15) 0.3739(2) 0.0449(8) Uani 1 1 d . . . . .
C38 C 0.3203(3) 0.31602(13) 0.3109(2) 0.0421(8) Uani 1 1 d . . . . .
C39 C 0.2294(3) 0.31711(12) 0.2559(2) 0.0381(7) Uani 1 1 d . . . . .
C40 C 0.1587(2) 0.27708(12) 0.2606(2) 0.0368(7) Uani 1 1 d . . . . .
C41 C 0.1786(3) 0.23619(12) 0.3213(2) 0.0383(7) Uani 1 1 d . . . . .
C42 C 0.4360(3) 0.2727(2) 0.4376(3) 0.0726(14) Uani 1 1 d . . . . .
H42A H 0.420685 0.270089 0.498045 0.109 Uiso 1 1 calc R U . . .
H42B H 0.474668 0.305218 0.431501 0.109 Uiso 1 1 calc R U . . .
H42C H 0.474703 0.241395 0.424394 0.109 Uiso 1 1 calc R U . . .
C43 C 0.3949(3) 0.35871(16) 0.2998(3) 0.0636(13) Uani 1 1 d . . . . .
H43A H 0.454116 0.353533 0.343363 0.095 Uiso 1 1 calc R U . . .
H43B H 0.365982 0.393873 0.308458 0.095 Uiso 1 1 calc R U . . .
H43C H 0.413201 0.356634 0.24024 0.095 Uiso 1 1 calc R U . . .
C44 C 0.0620(3) 0.28019(16) 0.1992(3) 0.0551(10) Uani 1 1 d . . . . .
H44A H 0.039324 0.244777 0.18314 0.083 Uiso 1 1 d R U . . .
H44B H 0.072774 0.299347 0.14733 0.083 Uiso 1 1 d R U . . .
H44C H 0.012523 0.298417 0.22645 0.083 Uiso 1 1 d R U . . .
C45 C 0.1043(3) 0.19170(16) 0.3273(3) 0.0586(11) Uani 1 1 d . . . . .
H45A H 0.068517 0.198268 0.377482 0.088 Uiso 1 1 calc R U . . .
H45B H 0.139346 0.157444 0.335442 0.088 Uiso 1 1 calc R U . . .
H45C H 0.056969 0.190591 0.27277 0.088 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Ho1 O8 2.2934(18) 3 ?
Ho1 O1 2.3107(18) . ?
Ho1 O19 2.3113(18) . ?
Ho1 O2 2.3147(17) 3 ?
Ho1 O7 2.3546(17) . ?
Ho1 O13 2.3788(18) . ?
Ho1 O20 2.4041(18) . ?
Ho1 O14 2.4938(19) . ?
Ho1 C15 2.780(2) . ?
Ho1 Ho1 4.4891(2) 3 ?
S1 O19 1.496(2) . ?
S1 C23 1.758(4) . ?
S1 C22 1.786(3) . ?
S12 O19 1.384(9) . ?
S12 C222 1.655(9) . ?
S12 C232 1.673(9) . ?
S2 O20 1.490(2) . ?
S2 C25 1.740(5) . ?
S2 C24 1.785(4) . ?
S22 O20 1.426(6) . ?
S22 C252 1.551(7) . ?
S22 C242 1.842(7) . ?
O1 C1 1.239(3) . ?
O2 C1 1.252(3) . ?
O3 N1 1.222(4) . ?
O4 N1 1.226(3) . ?
O5 N2 1.221(3) . ?
O6 N2 1.223(3) . ?
O7 C8 1.251(3) . ?
O8 C8 1.248(3) . ?
O9 N3 1.213(3) . ?
O10 N3 1.220(3) . ?
O11 N4 1.216(3) . ?
O12 N4 1.210(3) . ?
O13 C15 1.272(3) . ?
O14 C15 1.244(3) . ?
O15 N5 1.221(4) . ?
O16 N5 1.224(4) . ?
O17 N6 1.225(5) . ?
O18 N6 1.217(5) . ?
N1 C4 1.471(3) . ?
N2 C6 1.472(3) . ?
N3 C11 1.469(3) . ?
N4 C13 1.472(3) . ?
N5 C18 1.473(5) . ?
N6 C20 1.472(4) . ?
C1 C2 1.515(3) . ?
C2 C3 1.391(3) . ?
C2 C7 1.393(3) . ?
C3 C4 1.385(3) . ?
C3 H3A 0.95 . ?
C4 C5 1.383(4) . ?
C5 C6 1.384(4) . ?
C5 H5A 0.95 . ?
C6 C7 1.382(3) . ?
C7 H7A 0.95 . ?
C8 C9 1.513(3) . ?
C9 C14 1.384(3) . ?
C9 C10 1.395(3) . ?
C10 C11 1.378(3) . ?
C10 H10A 0.95 . ?
C11 C12 1.384(4) . ?
C12 C13 1.380(4) . ?
C12 H12A 0.95 . ?
C13 C14 1.381(3) . ?
C14 H14A 0.95 . ?
C15 C16 1.499(3) . ?
C16 C21 1.385(4) . ?
C16 C17 1.386(4) . ?
C17 C18 1.384(4) . ?
C17 H17A 0.95 . ?
C18 C19 1.376(5) . ?
C19 C20 1.363(5) . ?
C19 H19A 0.95 . ?
C20 C21 1.394(4) . ?
C21 H21A 0.95 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C222 H22D 0.98 . ?
C222 H22E 0.98 . ?
C222 H22F 0.98 . ?
C232 H23D 0.98 . ?
C232 H23E 0.98 . ?
C232 H23F 0.98 . ?
C242 H24D 0.98 . ?
C242 H24E 0.98 . ?
C242 H24F 0.98 . ?
C252 H25D 0.98 . ?
C252 H25E 0.98 . ?
C252 H25F 0.98 . ?
N7 C26 1.411(3) . ?
N7 H1 0.8999 . ?
N7 H2 0.9001 . ?
C26 C27 1.400(4) . ?
C26 C28 1.402(4) . ?
C27 C28 1.398(3) 3_655 ?
C27 C29 1.508(3) . ?
C28 C30 1.509(4) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
N8 C32 1.386(5) . ?
N8 H3 0.9 . ?
N8 H4 0.9 . ?
C31 C32 1.394(5) . ?
C31 C33 1.418(5) 3_656 ?
C31 C34 1.480(6) . ?
C32 C33 1.413(5) . ?
C33 C35 1.532(5) . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35D 0.98 . ?
C35 H35E 0.98 . ?
C35 H35F 0.98 . ?
N9 C36 1.428(5) . ?
N9 H5 0.9 . ?
N9 H6 0.9 . ?
N10 C39 1.427(5) . ?
N10 H7 0.8999 . ?
N10 H8 0.9 . ?
C36 C41 1.396(5) . ?
C36 C37 1.401(5) . ?
C37 C38 1.411(5) . ?
C37 C42 1.511(6) . ?
C38 C39 1.395(5) . ?
C38 C43 1.499(4) . ?
C39 C40 1.397(4) . ?
C40 C41 1.383(5) . ?
C40 C44 1.508(5) . ?
C41 C45 1.515(4) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 H44A 0.9585 . ?
C44 H44B 0.9566 . ?
C44 H44C 0.9559 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?

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
O8 Ho1 O1 77.22(7) 3 . ?
O8 Ho1 O19 83.16(7) 3 . ?
O1 Ho1 O19 78.37(7) . . ?
O8 Ho1 O2 77.88(7) 3 3 ?
O1 Ho1 O2 120.49(7) . 3 ?
O19 Ho1 O2 148.67(7) . 3 ?
O8 Ho1 O7 121.45(7) 3 . ?
O1 Ho1 O7 75.14(7) . . ?
O19 Ho1 O7 137.62(7) . . ?
O2 Ho1 O7 73.67(7) 3 . ?
O8 Ho1 O13 144.83(7) 3 . ?
O1 Ho1 O13 137.94(7) . . ?
O19 Ho1 O13 102.31(7) . . ?
O2 Ho1 O13 80.48(7) 3 . ?
O7 Ho1 O13 77.49(6) . . ?
O8 Ho1 O20 74.88(7) 3 . ?
O1 Ho1 O20 142.71(7) . . ?
O19 Ho1 O20 74.20(7) . . ?
O2 Ho1 O20 76.89(7) 3 . ?
O7 Ho1 O20 141.36(7) . . ?
O13 Ho1 O20 73.41(7) . . ?
O8 Ho1 O14 155.61(7) 3 . ?
O1 Ho1 O14 87.20(7) . . ?
O19 Ho1 O14 75.31(7) . . ?
O2 Ho1 O14 126.47(7) 3 . ?
O7 Ho1 O14 70.95(7) . . ?
O13 Ho1 O14 53.66(6) . . ?
O20 Ho1 O14 109.28(7) . . ?
O8 Ho1 C15 166.90(7) 3 . ?
O1 Ho1 C15 112.17(7) . . ?
O19 Ho1 C15 89.73(7) . . ?
O2 Ho1 C15 103.47(7) 3 . ?
O7 Ho1 C15 70.90(7) . . ?
O13 Ho1 C15 27.14(7) . . ?
O20 Ho1 C15 92.63(8) . . ?
O14 Ho1 C15 26.58(7) . . ?
O8 Ho1 Ho1 57.70(5) 3 3 ?
O1 Ho1 Ho1 57.43(5) . 3 ?
O19 Ho1 Ho1 124.69(6) . 3 ?
O2 Ho1 Ho1 63.49(5) 3 3 ?
O7 Ho1 Ho1 63.87(5) . 3 ?
O13 Ho1 Ho1 132.51(5) . 3 ?
O20 Ho1 Ho1 122.29(6) . 3 ?
O14 Ho1 Ho1 127.68(5) . 3 ?
C15 Ho1 Ho1 134.76(5) . 3 ?
O19 S1 C23 107.60(15) . . ?
O19 S1 C22 103.97(16) . . ?
C23 S1 C22 98.76(18) . . ?
O19 S12 C222 116.8(6) . . ?
O19 S12 C232 118.4(6) . . ?
C222 S12 C232 107.9(5) . . ?
O20 S2 C25 111.0(2) . . ?
O20 S2 C24 105.08(17) . . ?
C25 S2 C24 98.1(2) . . ?
O20 S22 C252 127.0(4) . . ?
O20 S22 C242 105.1(4) . . ?
C252 S22 C242 103.1(4) . . ?
C1 O1 Ho1 149.84(18) . . ?
C1 O2 Ho1 139.00(17) . 3 ?
C8 O7 Ho1 137.09(16) . . ?
C8 O8 Ho1 152.92(16) . 3 ?
C15 O13 Ho1 94.27(15) . . ?
C15 O14 Ho1 89.63(15) . . ?
S12 O19 Ho1 158.5(4) . . ?
S1 O19 Ho1 136.01(13) . . ?
S22 O20 Ho1 140.0(3) . . ?
S2 O20 Ho1 131.91(12) . . ?
O3 N1 O4 123.8(3) . . ?
O3 N1 C4 118.2(2) . . ?
O4 N1 C4 118.0(3) . . ?
O5 N2 O6 124.3(2) . . ?
O5 N2 C6 117.8(2) . . ?
O6 N2 C6 117.9(2) . . ?
O9 N3 O10 123.9(3) . . ?
O9 N3 C11 118.3(2) . . ?
O10 N3 C11 117.7(2) . . ?
O12 N4 O11 123.1(3) . . ?
O12 N4 C13 118.6(3) . . ?
O11 N4 C13 118.3(2) . . ?
O15 N5 O16 124.6(4) . . ?
O15 N5 C18 118.8(3) . . ?
O16 N5 C18 116.6(4) . . ?
O18 N6 O17 123.9(4) . . ?
O18 N6 C20 117.7(5) . . ?
O17 N6 C20 118.4(4) . . ?
O1 C1 O2 127.1(2) . . ?
O1 C1 C2 117.1(2) . . ?
O2 C1 C2 115.8(2) . . ?
C3 C2 C7 120.2(2) . . ?
C3 C2 C1 120.1(2) . . ?
C7 C2 C1 119.7(2) . . ?
C4 C3 C2 118.4(2) . . ?
C4 C3 H3A 120.8 . . ?
C2 C3 H3A 120.8 . . ?
C5 C4 C3 123.3(2) . . ?
C5 C4 N1 118.2(2) . . ?
C3 C4 N1 118.4(2) . . ?
C4 C5 C6 116.1(2) . . ?
C4 C5 H5A 122 . . ?
C6 C5 H5A 122 . . ?
C7 C6 C5 123.3(2) . . ?
C7 C6 N2 118.4(2) . . ?
C5 C6 N2 118.3(2) . . ?
C6 C7 C2 118.6(2) . . ?
C6 C7 H7A 120.7 . . ?
C2 C7 H7A 120.7 . . ?
O8 C8 O7 127.2(2) . . ?
O8 C8 C9 116.3(2) . . ?
O7 C8 C9 116.5(2) . . ?
C14 C9 C10 120.1(2) . . ?
C14 C9 C8 119.5(2) . . ?
C10 C9 C8 120.4(2) . . ?
C11 C10 C9 118.6(2) . . ?
C11 C10 H10A 120.7 . . ?
C9 C10 H10A 120.7 . . ?
C10 C11 C12 123.1(2) . . ?
C10 C11 N3 118.7(2) . . ?
C12 C11 N3 118.1(2) . . ?
C13 C12 C11 116.3(2) . . ?
C13 C12 H12A 121.9 . . ?
C11 C12 H12A 121.9 . . ?
C12 C13 C14 123.1(2) . . ?
C12 C13 N4 118.4(2) . . ?
C14 C13 N4 118.5(2) . . ?
C13 C14 C9 118.8(2) . . ?
C13 C14 H14A 120.6 . . ?
C9 C14 H14A 120.6 . . ?
O14 C15 O13 122.1(2) . . ?
O14 C15 C16 121.2(2) . . ?
O13 C15 C16 116.6(2) . . ?
O14 C15 Ho1 63.79(14) . . ?
O13 C15 Ho1 58.58(12) . . ?
C16 C15 Ho1 172.08(17) . . ?
C21 C16 C17 120.3(3) . . ?
C21 C16 C15 121.0(3) . . ?
C17 C16 C15 118.7(2) . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 H17A 120.5 . . ?
C16 C17 H17A 120.5 . . ?
C19 C18 C17 122.4(3) . . ?
C19 C18 N5 119.5(3) . . ?
C17 C18 N5 118.2(3) . . ?
C20 C19 C18 117.0(3) . . ?
C20 C19 H19A 121.5 . . ?
C18 C19 H19A 121.5 . . ?
C19 C20 C21 123.4(3) . . ?
C19 C20 N6 118.5(3) . . ?
C21 C20 N6 118.0(4) . . ?
C16 C21 C20 117.8(3) . . ?
C16 C21 H21A 121.1 . . ?
C20 C21 H21A 121.1 . . ?
S1 C22 H22A 109.5 . . ?
S1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S1 C23 H23A 109.5 . . ?
S1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S2 C25 H25A 109.5 . . ?
S2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
S2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S12 C222 H22D 109.5 . . ?
S12 C222 H22E 109.5 . . ?
H22D C222 H22E 109.5 . . ?
S12 C222 H22F 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
S12 C232 H23D 109.5 . . ?
S12 C232 H23E 109.5 . . ?
H23D C232 H23E 109.5 . . ?
S12 C232 H23F 109.5 . . ?
H23D C232 H23F 109.5 . . ?
H23E C232 H23F 109.5 . . ?
S22 C242 H24D 109.5 . . ?
S22 C242 H24E 109.5 . . ?
H24D C242 H24E 109.5 . . ?
S22 C242 H24F 109.5 . . ?
H24D C242 H24F 109.5 . . ?
H24E C242 H24F 109.5 . . ?
S22 C252 H25D 109.5 . . ?
S22 C252 H25E 109.5 . . ?
H25D C252 H25E 109.5 . . ?
S22 C252 H25F 109.5 . . ?
H25D C252 H25F 109.5 . . ?
H25E C252 H25F 109.5 . . ?
C26 N7 H1 113.8 . . ?
C26 N7 H2 116.5 . . ?
H1 N7 H2 102.7 . . ?
C27 C26 C28 120.7(2) . . ?
C27 C26 N7 120.0(2) . . ?
C28 C26 N7 119.3(2) . . ?
C28 C27 C26 119.7(2) 3_655 . ?
C28 C27 C29 121.6(2) 3_655 . ?
C26 C27 C29 118.7(2) . . ?
C27 C28 C26 119.6(2) 3_655 . ?
C27 C28 C30 122.2(2) 3_655 . ?
C26 C28 C30 118.2(2) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 N8 H3 115.5 . . ?
C32 N8 H4 118.7 . . ?
H3 N8 H4 94 . . ?
C32 C31 C33 119.5(4) . 3_656 ?
C32 C31 C34 116.6(4) . . ?
C33 C31 C34 123.9(4) 3_656 . ?
N8 C32 C31 119.5(4) . . ?
N8 C32 C33 120.2(4) . . ?
C31 C32 C33 120.3(3) . . ?
C32 C33 C31 120.1(3) . 3_656 ?
C32 C33 C35 120.0(4) . . ?
C31 C33 C35 119.8(4) 3_656 . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35D 109.5 . . ?
C33 C35 H35E 109.5 . . ?
H35D C35 H35E 109.5 . . ?
C33 C35 H35F 109.5 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
C36 N9 H5 90.5 . . ?
C36 N9 H6 125.4 . . ?
H5 N9 H6 95.3 . . ?
C39 N10 H7 94.9 . . ?
C39 N10 H8 124.1 . . ?
H7 N10 H8 123.6 . . ?
C41 C36 C37 121.2(3) . . ?
C41 C36 N9 120.2(3) . . ?
C37 C36 N9 118.5(4) . . ?
C36 C37 C38 118.4(3) . . ?
C36 C37 C42 119.3(4) . . ?
C38 C37 C42 122.3(4) . . ?
C39 C38 C37 119.9(3) . . ?
C39 C38 C43 118.3(4) . . ?
C37 C38 C43 121.8(4) . . ?
C38 C39 C40 120.8(3) . . ?
C38 C39 N10 119.7(3) . . ?
C40 C39 N10 119.4(4) . . ?
C41 C40 C39 119.6(3) . . ?
C41 C40 C44 121.9(3) . . ?
C39 C40 C44 118.5(3) . . ?
C40 C41 C36 120.0(3) . . ?
C40 C41 C45 121.0(3) . . ?
C36 C41 C45 118.9(3) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 108.7 . . ?
H44A C44 H44B 109.4 . . ?
C40 C44 H44C 111 . . ?
H44A C44 H44C 109.4 . . ?
H44B C44 H44C 108.9 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

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
N7 H2 O7 0.9 2.35 3.157(3) 148.7 .
N7 H1 O13 0.9 2.39 3.103(3) 135.8 .
N8 H3 O17 0.9 2.46 3.311(5) 157 4_666
N8 H4 O15 0.9 2.6 3.458(6) 160 .
N9 H5 O3 0.9 2.34 3.219(5) 166.3 4_666
N9 H6 O12 0.9 2.34 3.208(4) 161.4 1_556
N10 H7 N6 0.9 2.44 3.307(4) 161.3 .
N10 H8 S2 0.9 2.85 3.716(3) 160.9 2



# END of CIF
_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_4
_audit_block_doi                 10.5517/ccdc.csd.cc2k8bbj
_database_code_depnum_ccdc_archive 'CCDC 2361497'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d4me00124a 2024
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-11-29 downloaded from the CCDC.
;

_audit_creation_date             2017-03-06T18:54:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C50 H42 Dy2 N12 O40 S4, 4(C10 H16 N2)'
_chemical_formula_sum            'C90 H106 Dy2 N20 O40 S4'
_chemical_formula_weight         2561.18

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   13.6161(3)
_cell_length_b                   25.0372(5)
_cell_length_c                   15.3325(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.1250(10)
_cell_angle_gamma                90
_cell_volume                     5174.52(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      30.53

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2604

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.6097
_exptl_absorpt_correction_T_max  0.7463

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_number            74742
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.306
_diffrn_reflns_theta_max         32.029
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.92
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.92
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.92
_reflns_Friedel_coverage         0
_reflns_number_total             16588
_reflns_number_gt                13693
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         16588
_refine_ls_number_parameters     716
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.032
_refine_ls_wR_factor_ref         0.0847
_refine_ls_wR_factor_gt          0.079
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.1

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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 0.05319(2) 0.05843(2) 0.10812(2) 0.01579(3) Uani 1 1 d . . . . .
S1 S -0.12394(5) 0.08300(3) 0.25303(5) 0.02612(14) Uani 0.87 1 d . . P A 1
S12 S -0.0822(6) 0.1189(3) 0.2735(5) 0.0547(17) Uiso 0.13 1 d . . P A 2
S2 S 0.20226(6) -0.00094(3) 0.29460(5) 0.02860(15) Uani 0.83 1 d . . P B 1
S22 S 0.1939(4) 0.0393(2) 0.3254(3) 0.0449(10) Uiso 0.17 1 d . . P B 2
O1 O -0.09078(13) 0.07149(8) 0.00966(12) 0.0288(4) Uani 1 1 d . . . . .
O2 O -0.15980(13) 0.01163(7) -0.08754(12) 0.0278(4) Uani 1 1 d . . . . .
O3 O -0.2875(2) 0.22486(10) 0.07767(16) 0.0552(7) Uani 1 1 d . . . . .
O4 O -0.43680(19) 0.23604(10) 0.01108(17) 0.0534(6) Uani 1 1 d . . . . .
O5 O -0.49299(15) 0.03885(9) -0.23438(14) 0.0384(5) Uani 1 1 d . . . . .
O6 O -0.58109(14) 0.10571(9) -0.20122(15) 0.0435(5) Uani 1 1 d . . . . .
O7 O 0.10864(13) 0.07364(8) -0.02932(11) 0.0267(4) Uani 1 1 d . . . . .
O8 O 0.04105(13) 0.01551(7) -0.13113(12) 0.0274(4) Uani 1 1 d . . . . .
O9 O 0.31083(19) 0.21837(10) -0.12208(16) 0.0517(6) Uani 1 1 d . . . . .
O10 O 0.32841(17) 0.22700(9) -0.25877(16) 0.0465(6) Uani 1 1 d . . . . .
O11 O 0.0511(2) 0.05258(10) -0.43882(15) 0.0564(7) Uani 1 1 d . . . . .
O12 O 0.1316(2) 0.11920(11) -0.47897(14) 0.0570(7) Uani 1 1 d . . . . .
O13 O 0.20867(13) 0.10201(7) 0.15003(12) 0.0257(3) Uani 1 1 d . . . . .
O14 O 0.08859(14) 0.15608(7) 0.09319(13) 0.0313(4) Uani 1 1 d . . . . .
O15 O 0.5199(2) 0.17893(12) 0.2843(2) 0.0638(8) Uani 1 1 d . . . . .
O16 O 0.5660(2) 0.25648(14) 0.2425(2) 0.0871(11) Uani 1 1 d . . . . .
O17 O 0.2179(3) 0.32153(12) -0.0394(2) 0.0825(11) Uani 1 1 d . . . . .
O18 O 0.3603(3) 0.35300(11) 0.0156(2) 0.0905(12) Uani 1 1 d . . . . .
O19 O -0.04846(15) 0.10013(8) 0.19670(12) 0.0334(4) Uani 1 1 d . . . . .
O20 O 0.11297(14) 0.02992(9) 0.25667(12) 0.0350(4) Uani 1 1 d . . . . .
N1 N -0.3590(2) 0.21077(10) 0.02537(17) 0.0383(6) Uani 1 1 d . . . . .
N2 N -0.50480(16) 0.07919(10) -0.19181(15) 0.0289(4) Uani 1 1 d . . . . .
N3 N 0.29210(16) 0.20568(9) -0.19906(16) 0.0308(5) Uani 1 1 d . . . . .
N4 N 0.10287(19) 0.09179(10) -0.42253(14) 0.0348(5) Uani 1 1 d . . . . .
N5 N 0.5071(2) 0.21924(13) 0.2397(2) 0.0507(8) Uani 1 1 d . . . . .
N6 N 0.2960(3) 0.31886(11) 0.0107(2) 0.0633(10) Uani 1 1 d . . . . .
C1 C -0.16036(16) 0.05337(9) -0.04293(15) 0.0209(4) Uani 1 1 d . . . . .
C2 C -0.25597(16) 0.08494(9) -0.05558(15) 0.0193(4) Uani 1 1 d . . . . .
C3 C -0.26330(18) 0.13238(10) -0.00936(15) 0.0231(4) Uani 1 1 d . . . . .
H3A H -0.208991 0.145003 0.031139 0.028 Uiso 1 1 calc R U . . .
C4 C -0.35150(19) 0.16071(10) -0.02374(16) 0.0258(5) Uani 1 1 d . . . . .
C5 C -0.43238(18) 0.14449(10) -0.08208(16) 0.0258(5) Uani 1 1 d . . . . .
H5A H -0.492002 0.164687 -0.091279 0.031 Uiso 1 1 calc R U . . .
C6 C -0.42205(16) 0.09736(10) -0.12635(15) 0.0218(4) Uani 1 1 d . . . . .
C7 C -0.33642(17) 0.06690(9) -0.11424(15) 0.0202(4) Uani 1 1 d . . . . .
H7A H -0.332646 0.034321 -0.145368 0.024 Uiso 1 1 calc R U . . .
C8 C 0.08823(16) 0.05671(9) -0.10660(15) 0.0193(4) Uani 1 1 d . . . . .
C9 C 0.12651(16) 0.08931(9) -0.17752(14) 0.0182(4) Uani 1 1 d . . . . .
C10 C 0.18924(16) 0.13279(9) -0.15547(15) 0.0198(4) Uani 1 1 d . . . . .
H10A H 0.208542 0.142475 -0.095595 0.024 Uiso 1 1 calc R U . . .
C11 C 0.22271(17) 0.16145(9) -0.22228(16) 0.0219(4) Uani 1 1 d . . . . .
C12 C 0.19511(18) 0.14967(10) -0.31064(16) 0.0248(5) Uani 1 1 d . . . . .
H12A H 0.217917 0.170274 -0.355787 0.03 Uiso 1 1 calc R U . . .
C13 C 0.13281(18) 0.10649(10) -0.32975(15) 0.0239(5) Uani 1 1 d . . . . .
C14 C 0.09818(17) 0.07572(10) -0.26520(15) 0.0218(4) Uani 1 1 d . . . . .
H14A H 0.05597 0.045984 -0.280732 0.026 Uiso 1 1 calc R U . . .
C15 C 0.17718(18) 0.14746(9) 0.12194(15) 0.0228(4) Uani 1 1 d . . . . .
C16 C 0.25358(19) 0.19103(9) 0.12287(16) 0.0247(5) Uani 1 1 d . . . . .
C17 C 0.34181(19) 0.18630(10) 0.18001(18) 0.0274(5) Uani 1 1 d . . . . .
H17A H 0.352571 0.156735 0.21903 0.033 Uiso 1 1 calc R U . . .
C18 C 0.4139(2) 0.22523(11) 0.1794(2) 0.0356(6) Uani 1 1 d . . . . .
C19 C 0.4011(3) 0.26860(12) 0.1238(2) 0.0437(8) Uani 1 1 d . . . . .
H19A H 0.451493 0.294801 0.123246 0.052 Uiso 1 1 calc R U . . .
C20 C 0.3128(3) 0.27232(11) 0.0694(2) 0.0407(7) Uani 1 1 d . . . . .
C21 C 0.2374(2) 0.23461(10) 0.06718(18) 0.0328(6) Uani 1 1 d . . . . .
H21A H 0.176781 0.238648 0.02866 0.039 Uiso 1 1 calc R U . . .
C22 C -0.1956(3) 0.14184(16) 0.2640(2) 0.0540(9) Uani 0.87 1 d . . P A 1
H22A H -0.247368 0.133932 0.300467 0.081 Uiso 0.87 1 calc R U P A 1
H22B H -0.152276 0.170094 0.291947 0.081 Uiso 0.87 1 calc R U P A 1
H22C H -0.226383 0.153743 0.205596 0.081 Uiso 0.87 1 calc R U P A 1
C23 C -0.0642(3) 0.07804(15) 0.3618(2) 0.0456(7) Uani 0.87 1 d . . P A 1
H23A H -0.112173 0.066844 0.400207 0.068 Uiso 0.87 1 calc R U P A 1
H23B H -0.010731 0.051643 0.364725 0.068 Uiso 0.87 1 calc R U P A 1
H23C H -0.036435 0.112867 0.381207 0.068 Uiso 0.87 1 calc R U P A 1
C24 C 0.1852(3) -0.0142(2) 0.4060(2) 0.0650(12) Uani 0.83 1 d . . P B 1
H24A H 0.241907 -0.034607 0.435262 0.097 Uiso 0.83 1 calc R U P B 1
H24B H 0.180144 0.019656 0.437218 0.097 Uiso 0.83 1 calc R U P B 1
H24C H 0.124217 -0.034867 0.406752 0.097 Uiso 0.83 1 calc R U P B 1
C25 C 0.3056(3) 0.0403(2) 0.3157(3) 0.0788(15) Uani 0.83 1 d . . P B 1
H25A H 0.363277 0.019094 0.340638 0.118 Uiso 0.83 1 calc R U P B 1
H25B H 0.318659 0.057003 0.260718 0.118 Uiso 0.83 1 calc R U P B 1
H25C H 0.293073 0.068124 0.357798 0.118 Uiso 0.83 1 calc R U P B 1
C222 C -0.1956(3) 0.14184(16) 0.2640(2) 0.0540(9) Uani 0.13 1 d . . P A 2
H22D H -0.210043 0.15362 0.321797 0.081 Uiso 0.13 1 calc R U P A 2
H22E H -0.202564 0.17209 0.22303 0.081 Uiso 0.13 1 calc R U P A 2
H22F H -0.24214 0.11356 0.241488 0.081 Uiso 0.13 1 calc R U P A 2
C232 C -0.0642(3) 0.07804(15) 0.3618(2) 0.0456(7) Uani 0.13 1 d . . P A 2
H23D H -0.090387 0.094943 0.41137 0.068 Uiso 0.13 1 calc R U P A 2
H23E H -0.098786 0.04416 0.347365 0.068 Uiso 0.13 1 calc R U P A 2
H23F H 0.006905 0.071286 0.377909 0.068 Uiso 0.13 1 calc R U P A 2
C242 C 0.1852(3) -0.0142(2) 0.4060(2) 0.0650(12) Uani 0.17 1 d . . P B 2
H24D H 0.238898 -0.010198 0.455385 0.097 Uiso 0.17 1 calc R U P B 2
H24E H 0.121097 -0.011922 0.427919 0.097 Uiso 0.17 1 calc R U P B 2
H24F H 0.19099 -0.048951 0.377848 0.097 Uiso 0.17 1 calc R U P B 2
C252 C 0.3056(3) 0.0403(2) 0.3157(3) 0.0788(15) Uani 0.17 1 d . . P B 2
H25D H 0.344696 0.047602 0.373208 0.118 Uiso 0.17 1 calc R U P B 2
H25E H 0.324985 0.005646 0.293922 0.118 Uiso 0.17 1 calc R U P B 2
H25F H 0.317755 0.068374 0.274 0.118 Uiso 0.17 1 calc R U P B 2
N7 N 0.34272(16) 0.07078(9) 0.00960(16) 0.0311(5) Uani 1 1 d . . . . .
H1 H 0.286361 0.058922 -0.007701 0.037 Uiso 1 1 d R U . . .
H2 H 0.344151 0.089212 0.059589 0.037 Uiso 1 1 d R U . . .
C26 C 0.42101(17) 0.03455(10) 0.00533(16) 0.0228(4) Uani 1 1 d . . . . .
C27 C 0.41298(16) -0.00460(10) -0.06035(16) 0.0227(4) Uani 1 1 d . . . . .
C28 C 0.50848(17) 0.03979(10) 0.06513(15) 0.0228(4) Uani 1 1 d . . . . .
C29 C 0.31888(18) -0.00699(12) -0.12598(18) 0.0318(6) Uani 1 1 d . . . . .
H29A H 0.26476 -0.021281 -0.097036 0.048 Uiso 1 1 calc R U . . .
H29B H 0.329405 -0.03023 -0.17524 0.048 Uiso 1 1 calc R U . . .
H29C H 0.301566 0.02901 -0.14812 0.048 Uiso 1 1 calc R U . . .
C30 C 0.5145(2) 0.08434(12) 0.13191(19) 0.0357(6) Uani 1 1 d . . . . .
H30A H 0.583716 0.089498 0.158193 0.054 Uiso 1 1 calc R U . . .
H30B H 0.474573 0.075061 0.178136 0.054 Uiso 1 1 calc R U . . .
H30C H 0.489056 0.11739 0.102789 0.054 Uiso 1 1 calc R U . . .
N8 N 0.5112(3) 0.11086(14) 0.4782(3) 0.0767(11) Uani 1 1 d . . . . .
H3 H 0.572743 0.124897 0.488251 0.092 Uiso 1 1 d R U . . .
H4 H 0.497893 0.124597 0.423331 0.092 Uiso 1 1 d R U . . .
C31 C 0.4379(3) 0.03463(15) 0.5403(2) 0.0472(8) Uani 1 1 d . . . . .
C32 C 0.5057(3) 0.05563(14) 0.4893(3) 0.0478(8) Uani 1 1 d . . . . .
C33 C 0.5673(3) 0.02128(15) 0.4476(2) 0.0450(7) Uani 1 1 d . . . . .
C34 C 0.3749(3) 0.07362(18) 0.5802(3) 0.0587(10) Uani 1 1 d . . . . .
H34A H 0.34795 0.056701 0.629349 0.088 Uiso 1 1 calc R U . . .
H34B H 0.320295 0.085228 0.535695 0.088 Uiso 1 1 calc R U . . .
H34C H 0.415078 0.104622 0.601884 0.088 Uiso 1 1 calc R U . . .
C35 C 0.6386(3) 0.04457(19) 0.3888(3) 0.0655(12) Uani 1 1 d . . . . .
H35D H 0.681543 0.01614 0.371641 0.098 Uiso 1 1 calc R U . . .
H35E H 0.67948 0.072314 0.421146 0.098 Uiso 1 1 calc R U . . .
H35F H 0.600513 0.060147 0.33587 0.098 Uiso 1 1 calc R U . . .
N9 N 0.2899(3) 0.19298(13) 0.4405(2) 0.0649(9) Uani 1 1 d . . . . .
H5 H 0.278396 0.21475 0.484836 0.078 Uiso 1 1 d R U . . .
H6 H 0.246616 0.16754 0.451994 0.078 Uiso 1 1 d R U . . .
N10 N 0.2106(3) 0.35827(12) 0.1916(2) 0.0646(10) Uani 1 1 d . . . . .
H7 H 0.239215 0.340925 0.150192 0.077 Uiso 1 1 d R U . . .
H8 H 0.219075 0.393495 0.203182 0.077 Uiso 1 1 d R U . . .
C36 C 0.2685(3) 0.23547(12) 0.3784(2) 0.0432(7) Uani 1 1 d . . . . .
C37 C 0.3406(3) 0.27474(14) 0.3742(2) 0.0446(7) Uani 1 1 d . . . . .
C38 C 0.3206(2) 0.31588(12) 0.3113(2) 0.0422(8) Uani 1 1 d . . . . .
C39 C 0.2298(3) 0.31709(11) 0.2561(2) 0.0395(7) Uani 1 1 d . . . . .
C40 C 0.1588(2) 0.27710(12) 0.2609(2) 0.0383(7) Uani 1 1 d . . . . .
C41 C 0.1788(2) 0.23613(12) 0.3217(2) 0.0396(7) Uani 1 1 d . . . . .
C42 C 0.4362(3) 0.2725(2) 0.4378(3) 0.0755(13) Uani 1 1 d . . . . .
H42C H 0.479896 0.30028 0.423581 0.113 Uiso 1 1 d R U . . .
H42B H 0.422676 0.27726 0.497061 0.113 Uiso 1 1 d R U . . .
H42A H 0.466646 0.23839 0.431881 0.113 Uiso 1 1 d R U . . .
C43 C 0.3953(3) 0.35853(15) 0.3002(3) 0.0625(12) Uani 1 1 d . . . . .
H43C H 0.414364 0.355855 0.242397 0.094 Uiso 1 1 d R U . . .
H43B H 0.367364 0.393195 0.307147 0.094 Uiso 1 1 d R U . . .
H43A H 0.452794 0.353405 0.343437 0.094 Uiso 1 1 d R U . . .
C44 C 0.0623(3) 0.28020(15) 0.1995(3) 0.0556(9) Uani 1 1 d . . . . .
H44A H 0.039647 0.244797 0.183461 0.083 Uiso 1 1 d R U . . .
H44B H 0.073097 0.299357 0.147651 0.083 Uiso 1 1 d R U . . .
H44C H 0.012847 0.298427 0.22676 0.083 Uiso 1 1 d R U . . .
C45 C 0.1047(3) 0.19193(15) 0.3277(3) 0.0590(11) Uani 1 1 d . . . . .
H45A H 0.070489 0.19801 0.378924 0.088 Uiso 1 1 calc R U . . .
H45B H 0.139399 0.15755 0.334103 0.088 Uiso 1 1 calc R U . . .
H45C H 0.056169 0.191536 0.274055 0.088 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O8 2.3079(17) 3 ?
Dy1 O19 2.3198(17) . ?
Dy1 O1 2.3221(17) . ?
Dy1 O2 2.3266(17) 3 ?
Dy1 O7 2.3675(16) . ?
Dy1 O13 2.3876(17) . ?
Dy1 O20 2.4157(18) . ?
Dy1 O14 2.5086(18) . ?
Dy1 C15 2.786(2) . ?
Dy1 Dy1 4.5049(2) 3 ?
S1 O19 1.496(2) . ?
S1 C23 1.753(3) . ?
S1 C22 1.788(3) . ?
S12 O19 1.404(8) . ?
S12 C222 1.634(8) . ?
S12 C232 1.687(9) . ?
S2 O20 1.488(2) . ?
S2 C25 1.739(4) . ?
S2 C24 1.788(3) . ?
S22 O20 1.432(5) . ?
S22 C252 1.549(7) . ?
S22 C242 1.837(6) . ?
O1 C1 1.240(3) . ?
O2 C1 1.250(3) . ?
O3 N1 1.223(3) . ?
O4 N1 1.226(3) . ?
O5 N2 1.225(3) . ?
O6 N2 1.224(3) . ?
O7 C8 1.252(3) . ?
O8 C8 1.245(3) . ?
O9 N3 1.214(3) . ?
O10 N3 1.223(3) . ?
O11 N4 1.214(3) . ?
O12 N4 1.212(3) . ?
O13 C15 1.270(3) . ?
O14 C15 1.243(3) . ?
O15 N5 1.218(4) . ?
O16 N5 1.226(4) . ?
O17 N6 1.222(5) . ?
O18 N6 1.218(5) . ?
N1 C4 1.473(3) . ?
N2 C6 1.471(3) . ?
N3 C11 1.466(3) . ?
N4 C13 1.470(3) . ?
N5 C18 1.469(4) . ?
N6 C20 1.471(4) . ?
C1 C2 1.512(3) . ?
C2 C7 1.391(3) . ?
C2 C3 1.394(3) . ?
C3 C4 1.385(3) . ?
C3 H3A 0.95 . ?
C4 C5 1.378(4) . ?
C5 C6 1.378(3) . ?
C5 H5A 0.95 . ?
C6 C7 1.384(3) . ?
C7 H7A 0.95 . ?
C8 C9 1.510(3) . ?
C9 C14 1.388(3) . ?
C9 C10 1.395(3) . ?
C10 C11 1.380(3) . ?
C10 H10A 0.95 . ?
C11 C12 1.386(3) . ?
C12 C13 1.380(3) . ?
C12 H12A 0.95 . ?
C13 C14 1.388(3) . ?
C14 H14A 0.95 . ?
C15 C16 1.506(3) . ?
C16 C21 1.384(4) . ?
C16 C17 1.388(4) . ?
C17 C18 1.384(3) . ?
C17 H17A 0.95 . ?
C18 C19 1.376(5) . ?
C19 C20 1.366(5) . ?
C19 H19A 0.95 . ?
C20 C21 1.392(4) . ?
C21 H21A 0.95 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C222 H22D 0.98 . ?
C222 H22E 0.98 . ?
C222 H22F 0.98 . ?
C232 H23D 0.98 . ?
C232 H23E 0.98 . ?
C232 H23F 0.98 . ?
C242 H24D 0.98 . ?
C242 H24E 0.98 . ?
C242 H24F 0.98 . ?
C252 H25D 0.98 . ?
C252 H25E 0.98 . ?
C252 H25F 0.98 . ?
N7 C26 1.408(3) . ?
N7 H1 0.8306 . ?
N7 H2 0.8925 . ?
C26 C27 1.398(3) . ?
C26 C28 1.403(3) . ?
C27 C28 1.396(3) 3_655 ?
C27 C29 1.514(3) . ?
C28 C30 1.508(4) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
N8 C32 1.397(5) . ?
N8 H3 0.9016 . ?
N8 H4 0.903 . ?
C31 C32 1.394(5) . ?
C31 C33 1.415(5) 3_656 ?
C31 C34 1.487(5) . ?
C32 C33 1.415(5) . ?
C33 C35 1.532(5) . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35D 0.98 . ?
C35 H35E 0.98 . ?
C35 H35F 0.98 . ?
N9 C36 1.430(4) . ?
N9 H5 0.9025 . ?
N9 H6 0.9019 . ?
N10 C39 1.428(4) . ?
N10 H7 0.9014 . ?
N10 H8 0.9038 . ?
C36 C41 1.395(5) . ?
C36 C37 1.398(5) . ?
C37 C38 1.410(5) . ?
C37 C42 1.513(5) . ?
C38 C39 1.397(5) . ?
C38 C43 1.501(4) . ?
C39 C40 1.400(4) . ?
C40 C41 1.387(5) . ?
C40 C44 1.507(5) . ?
C41 C45 1.509(4) . ?
C42 H42C 0.96 . ?
C42 H42B 0.96 . ?
C42 H42A 0.9598 . ?
C43 H43C 0.96 . ?
C43 H43B 0.9599 . ?
C43 H43A 0.96 . ?
C44 H44A 0.959 . ?
C44 H44B 0.9578 . ?
C44 H44C 0.9568 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?

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
O8 Dy1 O19 83.16(7) 3 . ?
O8 Dy1 O1 77.04(7) 3 . ?
O19 Dy1 O1 78.38(7) . . ?
O8 Dy1 O2 77.70(7) 3 3 ?
O19 Dy1 O2 148.65(7) . 3 ?
O1 Dy1 O2 120.24(7) . 3 ?
O8 Dy1 O7 121.28(6) 3 . ?
O19 Dy1 O7 137.77(7) . . ?
O1 Dy1 O7 75.22(6) . . ?
O2 Dy1 O7 73.56(6) 3 . ?
O8 Dy1 O13 144.73(6) 3 . ?
O19 Dy1 O13 102.50(7) . . ?
O1 Dy1 O13 138.21(6) . . ?
O2 Dy1 O13 80.48(6) 3 . ?
O7 Dy1 O13 77.52(6) . . ?
O8 Dy1 O20 74.89(7) 3 . ?
O19 Dy1 O20 74.36(7) . . ?
O1 Dy1 O20 142.71(7) . . ?
O2 Dy1 O20 76.79(7) 3 . ?
O7 Dy1 O20 141.20(6) . . ?
O13 Dy1 O20 73.35(6) . . ?
O8 Dy1 O14 156.05(6) 3 . ?
O19 Dy1 O14 75.70(7) . . ?
O1 Dy1 O14 87.65(6) . . ?
O2 Dy1 O14 126.21(6) 3 . ?
O7 Dy1 O14 70.89(6) . . ?
O13 Dy1 O14 53.46(6) . . ?
O20 Dy1 O14 109.30(7) . . ?
O8 Dy1 C15 166.94(7) 3 . ?
O19 Dy1 C15 90.04(7) . . ?
O1 Dy1 C15 112.56(7) . . ?
O2 Dy1 C15 103.33(7) 3 . ?
O7 Dy1 C15 70.92(6) . . ?
O13 Dy1 C15 27.03(6) . . ?
O20 Dy1 C15 92.57(7) . . ?
O14 Dy1 C15 26.50(6) . . ?
O8 Dy1 Dy1 57.56(5) 3 3 ?
O19 Dy1 Dy1 124.53(5) . 3 ?
O1 Dy1 Dy1 57.24(5) . 3 ?
O2 Dy1 Dy1 63.41(5) 3 3 ?
O7 Dy1 Dy1 63.84(4) . 3 ?
O13 Dy1 Dy1 132.49(4) . 3 ?
O20 Dy1 Dy1 122.17(5) . 3 ?
O14 Dy1 Dy1 127.72(5) . 3 ?
C15 Dy1 Dy1 134.75(5) . 3 ?
O19 S1 C23 107.78(14) . . ?
O19 S1 C22 104.28(15) . . ?
C23 S1 C22 98.90(17) . . ?
O19 S12 C222 117.4(5) . . ?
O19 S12 C232 116.2(5) . . ?
C222 S12 C232 108.2(5) . . ?
O20 S2 C25 111.06(19) . . ?
O20 S2 C24 105.11(16) . . ?
C25 S2 C24 98.2(2) . . ?
O20 S22 C252 126.6(4) . . ?
O20 S22 C242 105.1(3) . . ?
C252 S22 C242 103.5(3) . . ?
C1 O1 Dy1 150.28(17) . . ?
C1 O2 Dy1 139.20(16) . 3 ?
C8 O7 Dy1 137.04(15) . . ?
C8 O8 Dy1 153.22(16) . 3 ?
C15 O13 Dy1 94.26(14) . . ?
C15 O14 Dy1 89.30(14) . . ?
S12 O19 Dy1 159.2(3) . . ?
S1 O19 Dy1 136.43(12) . . ?
S22 O20 Dy1 140.1(2) . . ?
S2 O20 Dy1 132.06(11) . . ?
O3 N1 O4 123.8(3) . . ?
O3 N1 C4 118.3(2) . . ?
O4 N1 C4 117.9(3) . . ?
O6 N2 O5 123.9(2) . . ?
O6 N2 C6 117.9(2) . . ?
O5 N2 C6 118.2(2) . . ?
O9 N3 O10 124.2(2) . . ?
O9 N3 C11 118.2(2) . . ?
O10 N3 C11 117.6(2) . . ?
O12 N4 O11 123.2(2) . . ?
O12 N4 C13 118.4(2) . . ?
O11 N4 C13 118.4(2) . . ?
O15 N5 O16 124.7(3) . . ?
O15 N5 C18 118.7(3) . . ?
O16 N5 C18 116.6(3) . . ?
O18 N6 O17 123.7(4) . . ?
O18 N6 C20 118.0(4) . . ?
O17 N6 C20 118.3(3) . . ?
O1 C1 O2 126.8(2) . . ?
O1 C1 C2 117.2(2) . . ?
O2 C1 C2 116.0(2) . . ?
C7 C2 C3 119.9(2) . . ?
C7 C2 C1 119.9(2) . . ?
C3 C2 C1 120.2(2) . . ?
C4 C3 C2 118.6(2) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
C5 C4 C3 123.2(2) . . ?
C5 C4 N1 118.4(2) . . ?
C3 C4 N1 118.4(2) . . ?
C6 C5 C4 116.4(2) . . ?
C6 C5 H5A 121.8 . . ?
C4 C5 H5A 121.8 . . ?
C5 C6 C7 123.3(2) . . ?
C5 C6 N2 118.6(2) . . ?
C7 C6 N2 118.1(2) . . ?
C6 C7 C2 118.6(2) . . ?
C6 C7 H7A 120.7 . . ?
C2 C7 H7A 120.7 . . ?
O8 C8 O7 127.0(2) . . ?
O8 C8 C9 116.5(2) . . ?
O7 C8 C9 116.5(2) . . ?
C14 C9 C10 120.2(2) . . ?
C14 C9 C8 119.2(2) . . ?
C10 C9 C8 120.6(2) . . ?
C11 C10 C9 118.8(2) . . ?
C11 C10 H10A 120.6 . . ?
C9 C10 H10A 120.6 . . ?
C10 C11 C12 122.9(2) . . ?
C10 C11 N3 118.8(2) . . ?
C12 C11 N3 118.3(2) . . ?
C13 C12 C11 116.6(2) . . ?
C13 C12 H12A 121.7 . . ?
C11 C12 H12A 121.7 . . ?
C12 C13 C14 123.0(2) . . ?
C12 C13 N4 118.7(2) . . ?
C14 C13 N4 118.4(2) . . ?
C9 C14 C13 118.6(2) . . ?
C9 C14 H14A 120.7 . . ?
C13 C14 H14A 120.7 . . ?
O14 C15 O13 122.7(2) . . ?
O14 C15 C16 120.8(2) . . ?
O13 C15 C16 116.5(2) . . ?
O14 C15 Dy1 64.20(13) . . ?
O13 C15 Dy1 58.72(12) . . ?
C16 C15 Dy1 172.11(16) . . ?
C21 C16 C17 120.3(2) . . ?
C21 C16 C15 121.0(2) . . ?
C17 C16 C15 118.6(2) . . ?
C18 C17 C16 119.1(3) . . ?
C18 C17 H17A 120.4 . . ?
C16 C17 H17A 120.4 . . ?
C19 C18 C17 122.1(3) . . ?
C19 C18 N5 119.5(3) . . ?
C17 C18 N5 118.3(3) . . ?
C20 C19 C18 117.1(3) . . ?
C20 C19 H19A 121.5 . . ?
C18 C19 H19A 121.5 . . ?
C19 C20 C21 123.5(3) . . ?
C19 C20 N6 118.4(3) . . ?
C21 C20 N6 118.2(3) . . ?
C16 C21 C20 117.8(3) . . ?
C16 C21 H21A 121.1 . . ?
C20 C21 H21A 121.1 . . ?
S1 C22 H22A 109.5 . . ?
S1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S1 C23 H23A 109.5 . . ?
S1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S2 C25 H25A 109.5 . . ?
S2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
S2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S12 C222 H22D 109.5 . . ?
S12 C222 H22E 109.5 . . ?
H22D C222 H22E 109.5 . . ?
S12 C222 H22F 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
S12 C232 H23D 109.5 . . ?
S12 C232 H23E 109.5 . . ?
H23D C232 H23E 109.5 . . ?
S12 C232 H23F 109.5 . . ?
H23D C232 H23F 109.5 . . ?
H23E C232 H23F 109.5 . . ?
S22 C242 H24D 109.5 . . ?
S22 C242 H24E 109.5 . . ?
H24D C242 H24E 109.5 . . ?
S22 C242 H24F 109.5 . . ?
H24D C242 H24F 109.5 . . ?
H24E C242 H24F 109.5 . . ?
S22 C252 H25D 109.5 . . ?
S22 C252 H25E 109.5 . . ?
H25D C252 H25E 109.5 . . ?
S22 C252 H25F 109.5 . . ?
H25D C252 H25F 109.5 . . ?
H25E C252 H25F 109.5 . . ?
C26 N7 H1 115.2 . . ?
C26 N7 H2 116.6 . . ?
H1 N7 H2 111.5 . . ?
C27 C26 C28 120.6(2) . . ?
C27 C26 N7 120.2(2) . . ?
C28 C26 N7 119.2(2) . . ?
C28 C27 C26 119.9(2) 3_655 . ?
C28 C27 C29 121.5(2) 3_655 . ?
C26 C27 C29 118.6(2) . . ?
C27 C28 C26 119.5(2) 3_655 . ?
C27 C28 C30 122.3(2) 3_655 . ?
C26 C28 C30 118.2(2) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 N8 H3 115.4 . . ?
C32 N8 H4 119 . . ?
H3 N8 H4 94 . . ?
C32 C31 C33 119.7(3) . 3_656 ?
C32 C31 C34 116.7(3) . . ?
C33 C31 C34 123.6(4) 3_656 . ?
C31 C32 N8 119.5(4) . . ?
C31 C32 C33 120.4(3) . . ?
N8 C32 C33 120.1(3) . . ?
C32 C33 C31 119.9(3) . 3_656 ?
C32 C33 C35 120.0(3) . . ?
C31 C33 C35 120.1(4) 3_656 . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35D 109.5 . . ?
C33 C35 H35E 109.5 . . ?
H35D C35 H35E 109.5 . . ?
C33 C35 H35F 109.5 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
C36 N9 H5 90.7 . . ?
C36 N9 H6 125.4 . . ?
H5 N9 H6 95.2 . . ?
C39 N10 H7 94.9 . . ?
C39 N10 H8 124.2 . . ?
H7 N10 H8 123.6 . . ?
C41 C36 C37 121.4(3) . . ?
C41 C36 N9 120.1(3) . . ?
C37 C36 N9 118.4(4) . . ?
C36 C37 C38 118.4(3) . . ?
C36 C37 C42 119.4(4) . . ?
C38 C37 C42 122.2(3) . . ?
C39 C38 C37 119.9(3) . . ?
C39 C38 C43 118.2(3) . . ?
C37 C38 C43 121.9(4) . . ?
C38 C39 C40 120.8(3) . . ?
C38 C39 N10 119.7(3) . . ?
C40 C39 N10 119.5(3) . . ?
C41 C40 C39 119.5(3) . . ?
C41 C40 C44 121.9(3) . . ?
C39 C40 C44 118.6(3) . . ?
C40 C41 C36 119.9(3) . . ?
C40 C41 C45 120.9(3) . . ?
C36 C41 C45 119.1(3) . . ?
C37 C42 H42C 109.4 . . ?
C37 C42 H42B 110.1 . . ?
H42C C42 H42B 109.4 . . ?
C37 C42 H42A 108.4 . . ?
H42C C42 H42A 109.4 . . ?
H42B C42 H42A 110 . . ?
C38 C43 H43C 109.3 . . ?
C38 C43 H43B 110.2 . . ?
H43C C43 H43B 109.2 . . ?
C38 C43 H43A 109 . . ?
H43C C43 H43A 109.2 . . ?
H43B C43 H43A 110 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 108.7 . . ?
H44A C44 H44B 109.3 . . ?
C40 C44 H44C 111 . . ?
H44A C44 H44C 109.4 . . ?
H44B C44 H44C 108.9 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

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
N7 H1 O7 0.83 2.42 3.160(3) 148.1 .
N7 H2 O13 0.89 2.48 3.113(3) 128.3 .
N8 H3 O17 0.9 2.47 3.328(5) 158.1 4_666
N8 H4 O15 0.9 2.58 3.443(5) 159.8 .
N9 H5 O3 0.9 2.34 3.224(4) 166.1 4_666
N9 H6 O12 0.9 2.35 3.215(4) 161.6 1_556
N10 H7 N6 0.9 2.44 3.306(4) 161.5 .
N10 H8 S2 0.9 2.85 3.716(3) 160.8 2



# END of CIF
_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_6
_audit_block_doi                 10.5517/ccdc.csd.cc2k8bdl
_database_code_depnum_ccdc_archive 'CCDC 2361499'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d4me00124a 2024
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-11-29 downloaded from the CCDC.
;

_audit_creation_date             2017-03-06T19:16:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C50 H42 Er2 N12 O40 S4, 4(C10 H16 N2)'
_chemical_formula_sum            'C90 H106 Er2 N20 O40 S4'
_chemical_formula_weight         2570.7

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   13.5955(6)
_cell_length_b                   25.0342(11)
_cell_length_c                   15.3116(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.9640(10)
_cell_angle_gamma                90
_cell_volume                     5161.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9814
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      31.24

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2612

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.6174
_exptl_absorpt_correction_T_max  0.7462

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_number            73754
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.306
_diffrn_reflns_theta_max         31.528
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.962
_reflns_Friedel_coverage         0
_reflns_number_total             16536
_reflns_number_gt                13951
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+6.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         16536
_refine_ls_number_parameters     718
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.369
_refine_diff_density_min         -0.83
_refine_diff_density_rms         0.105

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Er1 Er 0.05292(2) 0.05794(2) 0.10760(2) 0.01584(3) Uani 1 1 d . . . . .
S1 S -0.12252(6) 0.08229(3) 0.25244(5) 0.02732(14) Uani 0.89 1 d . . P A 1
S12 S -0.0797(6) 0.1175(3) 0.2715(5) 0.0415(16) Uiso 0.11 1 d . . P A 2
S2 S 0.20126(6) -0.00079(3) 0.29307(5) 0.03017(16) Uani 0.85 1 d . . P B 1
S22 S 0.1933(4) 0.0393(2) 0.3239(4) 0.0386(11) Uiso 0.15 1 d . . P B 2
O1 O -0.08974(13) 0.07144(8) 0.01049(13) 0.0283(4) Uani 1 1 d . . . . .
O2 O -0.15875(14) 0.01122(7) -0.08719(13) 0.0270(4) Uani 1 1 d . . . . .
O3 O -0.2868(2) 0.22477(11) 0.07779(17) 0.0566(7) Uani 1 1 d . . . . .
O4 O -0.4361(2) 0.23578(11) 0.01199(19) 0.0560(7) Uani 1 1 d . . . . .
O5 O -0.49163(17) 0.03882(10) -0.23411(15) 0.0399(5) Uani 1 1 d . . . . .
O6 O -0.57980(15) 0.10588(10) -0.20168(17) 0.0443(6) Uani 1 1 d . . . . .
O7 O 0.10777(14) 0.07323(8) -0.02875(11) 0.0262(4) Uani 1 1 d . . . . .
O8 O 0.04061(14) 0.01489(7) -0.13082(12) 0.0269(4) Uani 1 1 d . . . . .
O9 O 0.3108(2) 0.21808(10) -0.12165(17) 0.0532(7) Uani 1 1 d . . . . .
O10 O 0.32784(18) 0.22702(10) -0.25849(17) 0.0475(6) Uani 1 1 d . . . . .
O11 O 0.0507(3) 0.05274(11) -0.43875(16) 0.0590(8) Uani 1 1 d . . . . .
O12 O 0.1328(2) 0.11869(12) -0.47879(15) 0.0609(8) Uani 1 1 d . . . . .
O13 O 0.20705(13) 0.10146(7) 0.14878(12) 0.0253(4) Uani 1 1 d . . . . .
O14 O 0.08623(14) 0.15495(8) 0.09243(14) 0.0310(4) Uani 1 1 d . . . . .
O15 O 0.5179(2) 0.17991(13) 0.2819(2) 0.0686(9) Uani 1 1 d . . . . .
O16 O 0.5623(3) 0.25776(16) 0.2401(3) 0.0879(12) Uani 1 1 d . . . . .
O17 O 0.2127(3) 0.32043(13) -0.0418(3) 0.0863(12) Uani 1 1 d . . . . .
O18 O 0.3547(3) 0.35265(12) 0.0124(3) 0.0960(14) Uani 1 1 d . . . . .
O19 O -0.04701(16) 0.09967(8) 0.19617(13) 0.0339(4) Uani 1 1 d . . . . .
O20 O 0.11164(15) 0.03003(9) 0.25507(12) 0.0350(5) Uani 1 1 d . . . . .
N1 N -0.3583(2) 0.21055(11) 0.02575(17) 0.0384(6) Uani 1 1 d . . . . .
N2 N -0.50337(17) 0.07912(10) -0.19188(16) 0.0297(5) Uani 1 1 d . . . . .
N3 N 0.29166(18) 0.20564(9) -0.19853(17) 0.0311(5) Uani 1 1 d . . . . .
N4 N 0.1033(2) 0.09170(11) -0.42216(15) 0.0360(5) Uani 1 1 d . . . . .
N5 N 0.5040(2) 0.22021(14) 0.2371(2) 0.0517(8) Uani 1 1 d . . . . .
N6 N 0.2914(4) 0.31853(12) 0.0078(3) 0.0658(12) Uani 1 1 d . . . . .
C1 C -0.15914(17) 0.05328(10) -0.04237(16) 0.0208(4) Uani 1 1 d . . . . .
C2 C -0.25491(17) 0.08480(9) -0.05483(15) 0.0195(4) Uani 1 1 d . . . . .
C3 C -0.26209(19) 0.13229(10) -0.00909(16) 0.0238(5) Uani 1 1 d . . . . .
H3A H -0.207518 0.145097 0.030905 0.029 Uiso 1 1 calc R U . . .
C4 C -0.3504(2) 0.16050(10) -0.02302(17) 0.0266(5) Uani 1 1 d . . . . .
C5 C -0.43154(19) 0.14433(11) -0.08185(17) 0.0266(5) Uani 1 1 d . . . . .
H5A H -0.491205 0.164552 -0.091156 0.032 Uiso 1 1 calc R U . . .
C6 C -0.42076(17) 0.09715(10) -0.12616(16) 0.0224(4) Uani 1 1 d . . . . .
C7 C -0.33504(17) 0.06671(9) -0.11378(16) 0.0201(4) Uani 1 1 d . . . . .
H7A H -0.330994 0.034123 -0.14489 0.024 Uiso 1 1 calc R U . . .
C8 C 0.08793(16) 0.05639(9) -0.10606(15) 0.0191(4) Uani 1 1 d . . . . .
C9 C 0.12634(16) 0.08902(9) -0.17709(15) 0.0179(4) Uani 1 1 d . . . . .
C10 C 0.18876(17) 0.13239(9) -0.15495(15) 0.0196(4) Uani 1 1 d . . . . .
H10A H 0.207705 0.1421 -0.095003 0.024 Uiso 1 1 calc R U . . .
C11 C 0.22269(18) 0.16110(9) -0.22190(17) 0.0221(4) Uani 1 1 d . . . . .
C12 C 0.19509(19) 0.14954(10) -0.31014(17) 0.0255(5) Uani 1 1 d . . . . .
H12A H 0.217774 0.170325 -0.355273 0.031 Uiso 1 1 calc R U . . .
C13 C 0.13303(19) 0.10636(11) -0.32942(16) 0.0247(5) Uani 1 1 d . . . . .
C14 C 0.09841(18) 0.07549(10) -0.26492(16) 0.0221(4) Uani 1 1 d . . . . .
H14A H 0.056406 0.045678 -0.280549 0.026 Uiso 1 1 calc R U . . .
C15 C 0.17536(19) 0.14688(10) 0.12092(16) 0.0232(5) Uani 1 1 d . . . . .
C16 C 0.2509(2) 0.19055(10) 0.12157(17) 0.0247(5) Uani 1 1 d . . . . .
C17 C 0.3396(2) 0.18619(10) 0.17842(19) 0.0283(5) Uani 1 1 d . . . . .
H17A H 0.351251 0.156663 0.217457 0.034 Uiso 1 1 calc R U . . .
C18 C 0.4104(2) 0.22566(12) 0.1770(2) 0.0372(7) Uani 1 1 d . . . . .
C19 C 0.3972(3) 0.26880(12) 0.1215(2) 0.0449(9) Uani 1 1 d . . . . .
H19A H 0.447187 0.295235 0.120825 0.054 Uiso 1 1 calc R U . . .
C20 C 0.3088(3) 0.27206(12) 0.0671(2) 0.0431(8) Uani 1 1 d . . . . .
C21 C 0.2338(3) 0.23399(11) 0.06547(19) 0.0338(6) Uani 1 1 d . . . . .
H21A H 0.172923 0.237709 0.027165 0.041 Uiso 1 1 calc R U . . .
C22 C -0.1950(3) 0.14114(17) 0.2627(3) 0.0549(10) Uani 0.89 1 d . . P A 1
H22A H -0.247063 0.133239 0.299136 0.082 Uiso 0.89 1 calc R U P A 1
H22B H -0.152042 0.169577 0.290516 0.082 Uiso 0.89 1 calc R U P A 1
H22C H -0.225594 0.152803 0.204082 0.082 Uiso 0.89 1 calc R U P A 1
C23 C -0.0639(3) 0.07790(16) 0.3620(2) 0.0461(8) Uani 0.89 1 d . . P A 1
H23A H -0.112202 0.066524 0.400082 0.069 Uiso 0.89 1 calc R U P A 1
H23B H -0.009717 0.051797 0.36555 0.069 Uiso 0.89 1 calc R U P A 1
H23C H -0.036922 0.112921 0.381287 0.069 Uiso 0.89 1 calc R U P A 1
C24 C 0.1839(3) -0.0144(2) 0.4046(2) 0.0696(14) Uani 0.85 1 d . . P B 1
H24A H 0.240757 -0.034797 0.433718 0.104 Uiso 0.85 1 calc R U P B 1
H24B H 0.17849 0.019309 0.436061 0.104 Uiso 0.85 1 calc R U P B 1
H24C H 0.122983 -0.035269 0.405176 0.104 Uiso 0.85 1 calc R U P B 1
C25 C 0.3046(4) 0.0412(2) 0.3156(4) 0.0830(18) Uani 0.85 1 d . . P B 1
H25A H 0.362498 0.02009 0.340474 0.124 Uiso 0.85 1 calc R U P B 1
H25B H 0.317969 0.058292 0.260905 0.124 Uiso 0.85 1 calc R U P B 1
H25C H 0.291147 0.068615 0.358018 0.124 Uiso 0.85 1 calc R U P B 1
C222 C -0.1950(3) 0.14114(17) 0.2627(3) 0.0549(10) Uani 0.11 1 d . . P A 2
H22D H -0.209311 0.152549 0.320869 0.082 Uiso 0.11 1 calc R U P A 2
H22E H -0.201748 0.171694 0.222301 0.082 Uiso 0.11 1 calc R U P A 2
H22F H -0.241911 0.113109 0.239762 0.082 Uiso 0.11 1 calc R U P A 2
C232 C -0.0639(3) 0.07790(16) 0.3620(2) 0.0461(8) Uani 0.11 1 d . . P A 2
H23D H -0.090673 0.095815 0.410441 0.069 Uiso 0.11 1 calc R U P A 2
H23E H -0.098836 0.044019 0.348603 0.069 Uiso 0.11 1 calc R U P A 2
H23F H 0.007115 0.070927 0.379186 0.069 Uiso 0.11 1 calc R U P A 2
C242 C 0.1839(3) -0.0144(2) 0.4046(2) 0.0696(14) Uani 0.15 1 d . . P B 2
H24D H 0.237711 -0.010684 0.453908 0.104 Uiso 0.15 1 calc R U P B 2
H24E H 0.11976 -0.011978 0.426694 0.104 Uiso 0.15 1 calc R U P B 2
H24F H 0.189281 -0.049181 0.376196 0.104 Uiso 0.15 1 calc R U P B 2
C252 C 0.3046(4) 0.0412(2) 0.3156(4) 0.0830(18) Uani 0.15 1 d . . P B 2
H25D H 0.342659 0.048188 0.373602 0.124 Uiso 0.15 1 calc R U P B 2
H25E H 0.325136 0.006832 0.293251 0.124 Uiso 0.15 1 calc R U P B 2
H25F H 0.316929 0.06969 0.274645 0.124 Uiso 0.15 1 calc R U P B 2
N7 N 0.34200(17) 0.07084(10) 0.00904(17) 0.0313(5) Uani 1 1 d . . . . .
H1 H 0.287423 0.058132 -0.009715 0.038 Uiso 1 1 d R U . . .
H2 H 0.330423 0.076632 0.059985 0.038 Uiso 1 1 d R U . . .
C26 C 0.42083(18) 0.03456(10) 0.00509(17) 0.0229(5) Uani 1 1 d . . . . .
C27 C 0.41320(17) -0.00460(10) -0.06058(16) 0.0228(5) Uani 1 1 d . . . . .
C28 C 0.50810(18) 0.03986(10) 0.06501(17) 0.0239(5) Uani 1 1 d . . . . .
C29 C 0.31954(19) -0.00694(13) -0.12645(19) 0.0322(6) Uani 1 1 d . . . . .
H29A H 0.264325 -0.019522 -0.096974 0.048 Uiso 1 1 calc R U . . .
H29B H 0.329338 -0.031589 -0.174219 0.048 Uiso 1 1 calc R U . . .
H29C H 0.304266 0.028769 -0.150853 0.048 Uiso 1 1 calc R U . . .
C30 C 0.5137(2) 0.08440(13) 0.1320(2) 0.0359(6) Uani 1 1 d . . . . .
H30A H 0.583232 0.090809 0.156254 0.054 Uiso 1 1 calc R U . . .
H30B H 0.476234 0.07429 0.179721 0.054 Uiso 1 1 calc R U . . .
H30C H 0.485207 0.117026 0.103497 0.054 Uiso 1 1 calc R U . . .
N8 N 0.5124(4) 0.11049(17) 0.4792(4) 0.0912(15) Uani 1 1 d . . . . .
H3 H 0.573308 0.124919 0.489597 0.109 Uiso 1 1 d R U . . .
H4 H 0.499578 0.124839 0.425007 0.109 Uiso 1 1 d R U . . .
C31 C 0.4375(3) 0.03479(18) 0.5404(3) 0.0542(9) Uani 1 1 d . . . . .
C32 C 0.5054(3) 0.05612(16) 0.4905(3) 0.0547(10) Uani 1 1 d . . . . .
C33 C 0.5679(3) 0.02132(17) 0.4477(3) 0.0523(9) Uani 1 1 d . . . . .
C34 C 0.3752(4) 0.0738(2) 0.5802(3) 0.0660(12) Uani 1 1 d . . . . .
H34A H 0.349851 0.05744 0.63077 0.099 Uiso 1 1 calc R U . . .
H34B H 0.31931 0.084585 0.536277 0.099 Uiso 1 1 calc R U . . .
H34C H 0.415113 0.105266 0.599863 0.099 Uiso 1 1 calc R U . . .
C35 C 0.6396(4) 0.0440(2) 0.3882(3) 0.0825(18) Uani 1 1 d . . . . .
H35D H 0.683705 0.015605 0.372857 0.124 Uiso 1 1 calc R U . . .
H35E H 0.679314 0.072624 0.419415 0.124 Uiso 1 1 calc R U . . .
H35F H 0.601644 0.05843 0.334225 0.124 Uiso 1 1 calc R U . . .
N9 N 0.2895(3) 0.19271(14) 0.4398(3) 0.0693(11) Uani 1 1 d . . . . .
H5 H 0.280185 0.214232 0.484774 0.083 Uiso 1 1 d R U . . .
H6 H 0.248095 0.166662 0.451694 0.083 Uiso 1 1 d R U . . .
N10 N 0.2102(3) 0.35840(13) 0.1915(2) 0.0712(12) Uani 1 1 d . . . . .
H7 H 0.236373 0.335059 0.156764 0.085 Uiso 1 1 d R U . . .
H8 H 0.218343 0.393589 0.201704 0.085 Uiso 1 1 d R U . . .
C36 C 0.2681(3) 0.23537(13) 0.3781(2) 0.0461(8) Uani 1 1 d . . . . .
C37 C 0.3411(3) 0.27486(15) 0.3742(3) 0.0475(8) Uani 1 1 d . . . . .
C38 C 0.3210(3) 0.31598(13) 0.3110(2) 0.0453(9) Uani 1 1 d . . . . .
C39 C 0.2297(3) 0.31721(12) 0.2562(2) 0.0412(8) Uani 1 1 d . . . . .
C40 C 0.1591(3) 0.27711(13) 0.2611(2) 0.0408(7) Uani 1 1 d . . . . .
C41 C 0.1792(3) 0.23607(12) 0.3215(2) 0.0421(8) Uani 1 1 d . . . . .
C42 C 0.4365(4) 0.2717(2) 0.4376(4) 0.0815(16) Uani 1 1 d . . . . .
H42C H 0.479219 0.302018 0.427491 0.122 Uiso 1 1 calc R U . . .
H42A H 0.47087 0.238258 0.428063 0.122 Uiso 1 1 calc R U . . .
H42B H 0.421392 0.272894 0.498291 0.122 Uiso 1 1 calc R U . . .
C43 C 0.3950(3) 0.35876(17) 0.2999(3) 0.0678(14) Uani 1 1 d . . . . .
H43A H 0.453823 0.35405 0.34396 0.102 Uiso 1 1 calc R U . . .
H43B H 0.365352 0.39382 0.30771 0.102 Uiso 1 1 calc R U . . .
H43C H 0.41422 0.356448 0.240621 0.102 Uiso 1 1 calc R U . . .
C44 C 0.0619(3) 0.28025(17) 0.1994(3) 0.0584(10) Uani 1 1 d . . . . .
H44A H 0.039223 0.244849 0.183353 0.088 Uiso 1 1 d R U . . .
H44B H 0.072673 0.299409 0.147543 0.088 Uiso 1 1 d R U . . .
H44C H 0.012423 0.298479 0.226663 0.088 Uiso 1 1 d R U . . .
C45 C 0.1046(4) 0.19195(17) 0.3279(3) 0.0622(12) Uani 1 1 d . . . . .
H45A H 0.068787 0.198816 0.378114 0.093 Uiso 1 1 calc R U . . .
H45B H 0.13929 0.157643 0.336303 0.093 Uiso 1 1 calc R U . . .
H45C H 0.057229 0.190799 0.273499 0.093 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Er1 O8 2.2788(17) 3 ?
Er1 O19 2.2993(19) . ?
Er1 O1 2.2995(18) . ?
Er1 O2 2.3001(17) 3 ?
Er1 O7 2.3437(17) . ?
Er1 O13 2.3685(17) . ?
Er1 O20 2.3925(19) . ?
Er1 O14 2.487(2) . ?
Er1 C15 2.771(2) . ?
Er1 Er1 4.4755(2) 3 ?
S1 O19 1.493(2) . ?
S1 C23 1.758(4) . ?
S1 C22 1.792(4) . ?
S12 O19 1.367(8) . ?
S12 C222 1.664(9) . ?
S12 C232 1.692(9) . ?
S2 O20 1.491(2) . ?
S2 C25 1.750(5) . ?
S2 C24 1.789(4) . ?
S22 O20 1.439(6) . ?
S22 C252 1.537(8) . ?
S22 C242 1.843(7) . ?
O1 C1 1.241(3) . ?
O2 C1 1.257(3) . ?
O3 N1 1.222(4) . ?
O4 N1 1.224(3) . ?
O5 N2 1.221(3) . ?
O6 N2 1.228(3) . ?
O7 C8 1.250(3) . ?
O8 C8 1.253(3) . ?
O9 N3 1.211(3) . ?
O10 N3 1.223(3) . ?
O11 N4 1.215(4) . ?
O12 N4 1.211(3) . ?
O13 C15 1.269(3) . ?
O14 C15 1.246(3) . ?
O15 N5 1.220(5) . ?
O16 N5 1.226(4) . ?
O17 N6 1.225(6) . ?
O18 N6 1.208(5) . ?
N1 C4 1.470(3) . ?
N2 C6 1.471(3) . ?
N3 C11 1.469(3) . ?
N4 C13 1.468(3) . ?
N5 C18 1.470(5) . ?
N6 C20 1.474(5) . ?
C1 C2 1.512(3) . ?
C2 C3 1.390(3) . ?
C2 C7 1.391(3) . ?
C3 C4 1.383(3) . ?
C3 H3A 0.95 . ?
C4 C5 1.385(4) . ?
C5 C6 1.380(4) . ?
C5 H5A 0.95 . ?
C6 C7 1.383(3) . ?
C7 H7A 0.95 . ?
C8 C9 1.510(3) . ?
C9 C14 1.388(3) . ?
C9 C10 1.391(3) . ?
C10 C11 1.382(3) . ?
C10 H10A 0.95 . ?
C11 C12 1.382(4) . ?
C12 C13 1.378(4) . ?
C12 H12A 0.95 . ?
C13 C14 1.387(3) . ?
C14 H14A 0.95 . ?
C15 C16 1.499(3) . ?
C16 C21 1.385(4) . ?
C16 C17 1.390(4) . ?
C17 C18 1.382(4) . ?
C17 H17A 0.95 . ?
C18 C19 1.371(5) . ?
C19 C20 1.366(6) . ?
C19 H19A 0.95 . ?
C20 C21 1.394(5) . ?
C21 H21A 0.95 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C222 H22D 0.98 . ?
C222 H22E 0.98 . ?
C222 H22F 0.98 . ?
C232 H23D 0.98 . ?
C232 H23E 0.98 . ?
C232 H23F 0.98 . ?
C242 H24D 0.98 . ?
C242 H24E 0.98 . ?
C242 H24F 0.98 . ?
C252 H25D 0.98 . ?
C252 H25E 0.98 . ?
C252 H25F 0.98 . ?
N7 C26 1.413(3) . ?
N7 H1 0.8217 . ?
N7 H2 0.8297 . ?
C26 C27 1.398(4) . ?
C26 C28 1.402(3) . ?
C27 C28 1.396(3) 3_655 ?
C27 C29 1.512(3) . ?
C28 C30 1.510(4) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
N8 C32 1.377(5) . ?
N8 H3 0.8977 . ?
N8 H4 0.8983 . ?
C31 C32 1.385(6) . ?
C31 C33 1.419(6) 3_656 ?
C31 C34 1.478(6) . ?
C32 C33 1.436(6) . ?
C33 C35 1.534(6) . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35D 0.98 . ?
C35 H35E 0.98 . ?
C35 H35F 0.98 . ?
N9 C36 1.429(5) . ?
N9 H5 0.8971 . ?
N9 H6 0.8968 . ?
N10 C39 1.429(5) . ?
N10 H7 0.8963 . ?
N10 H8 0.899 . ?
C36 C41 1.387(5) . ?
C36 C37 1.408(5) . ?
C37 C38 1.414(6) . ?
C37 C42 1.510(6) . ?
C38 C39 1.399(5) . ?
C38 C43 1.495(4) . ?
C39 C40 1.398(4) . ?
C40 C41 1.383(5) . ?
C40 C44 1.517(6) . ?
C41 C45 1.512(5) . ?
C42 H42C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 H44A 0.959 . ?
C44 H44B 0.9564 . ?
C44 H44C 0.9549 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?

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
O8 Er1 O19 83.31(7) 3 . ?
O8 Er1 O1 77.26(7) 3 . ?
O19 Er1 O1 78.48(8) . . ?
O8 Er1 O2 77.99(7) 3 3 ?
O19 Er1 O2 148.66(7) . 3 ?
O1 Er1 O2 120.68(7) . 3 ?
O8 Er1 O7 121.53(7) 3 . ?
O19 Er1 O7 137.57(7) . . ?
O1 Er1 O7 75.17(7) . . ?
O2 Er1 O7 73.72(7) 3 . ?
O8 Er1 O13 144.96(7) 3 . ?
O19 Er1 O13 101.96(7) . . ?
O1 Er1 O13 137.77(7) . . ?
O2 Er1 O13 80.53(7) 3 . ?
O7 Er1 O13 77.47(6) . . ?
O8 Er1 O20 74.90(7) 3 . ?
O19 Er1 O20 73.94(7) . . ?
O1 Er1 O20 142.60(7) . . ?
O2 Er1 O20 77.01(7) 3 . ?
O7 Er1 O20 141.50(7) . . ?
O13 Er1 O20 73.50(7) . . ?
O8 Er1 O14 155.31(7) 3 . ?
O19 Er1 O14 75.02(7) . . ?
O1 Er1 O14 86.81(7) . . ?
O2 Er1 O14 126.65(7) 3 . ?
O7 Er1 O14 70.90(7) . . ?
O13 Er1 O14 53.83(6) . . ?
O20 Er1 O14 109.39(7) . . ?
O8 Er1 C15 166.93(7) 3 . ?
O19 Er1 C15 89.40(7) . . ?
O1 Er1 C15 111.95(7) . . ?
O2 Er1 C15 103.54(7) 3 . ?
O7 Er1 C15 70.87(7) . . ?
O13 Er1 C15 27.17(7) . . ?
O20 Er1 C15 92.68(8) . . ?
O14 Er1 C15 26.73(7) . . ?
O8 Er1 Er1 57.78(5) 3 3 ?
O19 Er1 Er1 124.94(6) . 3 ?
O1 Er1 Er1 57.51(5) . 3 ?
O2 Er1 Er1 63.60(5) 3 3 ?
O7 Er1 Er1 63.86(5) . 3 ?
O13 Er1 Er1 132.57(5) . 3 ?
O20 Er1 Er1 122.46(6) . 3 ?
O14 Er1 Er1 127.46(5) . 3 ?
C15 Er1 Er1 134.72(5) . 3 ?
O19 S1 C23 108.14(15) . . ?
O19 S1 C22 103.98(16) . . ?
C23 S1 C22 98.64(18) . . ?
O19 S12 C222 117.4(5) . . ?
O19 S12 C232 118.7(5) . . ?
C222 S12 C232 106.6(5) . . ?
O20 S2 C25 110.9(2) . . ?
O20 S2 C24 105.23(17) . . ?
C25 S2 C24 97.8(2) . . ?
O20 S22 C252 127.8(4) . . ?
O20 S22 C242 104.8(4) . . ?
C252 S22 C242 103.8(4) . . ?
C1 O1 Er1 149.86(18) . . ?
C1 O2 Er1 139.00(16) . 3 ?
C8 O7 Er1 137.29(16) . . ?
C8 O8 Er1 152.95(16) . 3 ?
C15 O13 Er1 94.36(15) . . ?
C15 O14 Er1 89.42(15) . . ?
S12 O19 Er1 159.0(4) . . ?
S1 O19 Er1 135.84(13) . . ?
S22 O20 Er1 140.0(3) . . ?
S2 O20 Er1 131.87(12) . . ?
O3 N1 O4 123.5(3) . . ?
O3 N1 C4 118.1(2) . . ?
O4 N1 C4 118.4(3) . . ?
O5 N2 O6 123.8(2) . . ?
O5 N2 C6 118.2(2) . . ?
O6 N2 C6 118.0(2) . . ?
O9 N3 O10 124.2(3) . . ?
O9 N3 C11 118.4(2) . . ?
O10 N3 C11 117.3(2) . . ?
O12 N4 O11 122.8(3) . . ?
O12 N4 C13 118.6(3) . . ?
O11 N4 C13 118.6(2) . . ?
O15 N5 O16 124.4(4) . . ?
O15 N5 C18 118.8(3) . . ?
O16 N5 C18 116.8(4) . . ?
O18 N6 O17 124.3(4) . . ?
O18 N6 C20 118.0(5) . . ?
O17 N6 C20 117.7(4) . . ?
O1 C1 O2 127.0(2) . . ?
O1 C1 C2 117.1(2) . . ?
O2 C1 C2 115.9(2) . . ?
C3 C2 C7 120.1(2) . . ?
C3 C2 C1 120.1(2) . . ?
C7 C2 C1 119.7(2) . . ?
C4 C3 C2 118.6(2) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
C3 C4 C5 123.2(2) . . ?
C3 C4 N1 118.7(2) . . ?
C5 C4 N1 118.1(2) . . ?
C6 C5 C4 116.1(2) . . ?
C6 C5 H5A 121.9 . . ?
C4 C5 H5A 121.9 . . ?
C5 C6 C7 123.3(2) . . ?
C5 C6 N2 118.4(2) . . ?
C7 C6 N2 118.3(2) . . ?
C6 C7 C2 118.6(2) . . ?
C6 C7 H7A 120.7 . . ?
C2 C7 H7A 120.7 . . ?
O7 C8 O8 126.9(2) . . ?
O7 C8 C9 116.7(2) . . ?
O8 C8 C9 116.4(2) . . ?
C14 C9 C10 120.2(2) . . ?
C14 C9 C8 119.4(2) . . ?
C10 C9 C8 120.5(2) . . ?
C11 C10 C9 118.7(2) . . ?
C11 C10 H10A 120.7 . . ?
C9 C10 H10A 120.7 . . ?
C12 C11 C10 122.9(2) . . ?
C12 C11 N3 118.4(2) . . ?
C10 C11 N3 118.8(2) . . ?
C13 C12 C11 116.7(2) . . ?
C13 C12 H12A 121.7 . . ?
C11 C12 H12A 121.7 . . ?
C12 C13 C14 122.9(2) . . ?
C12 C13 N4 118.8(2) . . ?
C14 C13 N4 118.3(2) . . ?
C13 C14 C9 118.7(2) . . ?
C13 C14 H14A 120.7 . . ?
C9 C14 H14A 120.7 . . ?
O14 C15 O13 122.1(2) . . ?
O14 C15 C16 121.1(2) . . ?
O13 C15 C16 116.8(2) . . ?
O14 C15 Er1 63.85(14) . . ?
O13 C15 Er1 58.47(12) . . ?
C16 C15 Er1 172.18(17) . . ?
C21 C16 C17 120.4(3) . . ?
C21 C16 C15 120.8(3) . . ?
C17 C16 C15 118.7(2) . . ?
C18 C17 C16 118.7(3) . . ?
C18 C17 H17A 120.7 . . ?
C16 C17 H17A 120.7 . . ?
C19 C18 C17 122.8(3) . . ?
C19 C18 N5 119.3(3) . . ?
C17 C18 N5 118.0(3) . . ?
C20 C19 C18 117.0(3) . . ?
C20 C19 H19A 121.5 . . ?
C18 C19 H19A 121.5 . . ?
C19 C20 C21 123.3(3) . . ?
C19 C20 N6 118.4(3) . . ?
C21 C20 N6 118.3(4) . . ?
C16 C21 C20 117.8(3) . . ?
C16 C21 H21A 121.1 . . ?
C20 C21 H21A 121.1 . . ?
S1 C22 H22A 109.5 . . ?
S1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S1 C23 H23A 109.5 . . ?
S1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S2 C25 H25A 109.5 . . ?
S2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
S2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S12 C222 H22D 109.5 . . ?
S12 C222 H22E 109.5 . . ?
H22D C222 H22E 109.5 . . ?
S12 C222 H22F 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
S12 C232 H23D 109.5 . . ?
S12 C232 H23E 109.5 . . ?
H23D C232 H23E 109.5 . . ?
S12 C232 H23F 109.5 . . ?
H23D C232 H23F 109.5 . . ?
H23E C232 H23F 109.5 . . ?
S22 C242 H24D 109.5 . . ?
S22 C242 H24E 109.5 . . ?
H24D C242 H24E 109.5 . . ?
S22 C242 H24F 109.5 . . ?
H24D C242 H24F 109.5 . . ?
H24E C242 H24F 109.5 . . ?
S22 C252 H25D 109.5 . . ?
S22 C252 H25E 109.5 . . ?
H25D C252 H25E 109.5 . . ?
S22 C252 H25F 109.5 . . ?
H25D C252 H25F 109.5 . . ?
H25E C252 H25F 109.5 . . ?
C26 N7 H1 112.9 . . ?
C26 N7 H2 113.4 . . ?
H1 N7 H2 96.7 . . ?
C27 C26 C28 120.6(2) . . ?
C27 C26 N7 120.0(2) . . ?
C28 C26 N7 119.3(2) . . ?
C28 C27 C26 119.8(2) 3_655 . ?
C28 C27 C29 121.6(2) 3_655 . ?
C26 C27 C29 118.6(2) . . ?
C27 C28 C26 119.5(2) 3_655 . ?
C27 C28 C30 122.2(2) 3_655 . ?
C26 C28 C30 118.2(2) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 N8 H3 117 . . ?
C32 N8 H4 120.3 . . ?
H3 N8 H4 93.4 . . ?
C32 C31 C33 120.1(4) . 3_656 ?
C32 C31 C34 115.9(4) . . ?
C33 C31 C34 124.0(4) 3_656 . ?
N8 C32 C31 120.9(4) . . ?
N8 C32 C33 119.1(4) . . ?
C31 C32 C33 120.0(4) . . ?
C31 C33 C32 119.9(4) 3_656 . ?
C31 C33 C35 119.4(4) 3_656 . ?
C32 C33 C35 120.7(4) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35D 109.5 . . ?
C33 C35 H35E 109.5 . . ?
H35D C35 H35E 109.5 . . ?
C33 C35 H35F 109.5 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
C36 N9 H5 91.2 . . ?
C36 N9 H6 127 . . ?
H5 N9 H6 97 . . ?
C39 N10 H7 83.7 . . ?
C39 N10 H8 125.4 . . ?
H7 N10 H8 133.8 . . ?
C41 C36 C37 121.6(3) . . ?
C41 C36 N9 120.2(3) . . ?
C37 C36 N9 118.2(4) . . ?
C36 C37 C38 118.0(4) . . ?
C36 C37 C42 119.0(4) . . ?
C38 C37 C42 123.1(4) . . ?
C39 C38 C37 119.9(3) . . ?
C39 C38 C43 118.1(4) . . ?
C37 C38 C43 122.0(4) . . ?
C40 C39 C38 120.7(3) . . ?
C40 C39 N10 119.5(4) . . ?
C38 C39 N10 119.7(3) . . ?
C41 C40 C39 119.8(3) . . ?
C41 C40 C44 121.9(3) . . ?
C39 C40 C44 118.3(3) . . ?
C40 C41 C36 120.1(3) . . ?
C40 C41 C45 120.9(4) . . ?
C36 C41 C45 119.0(3) . . ?
C37 C42 H42C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
H42C C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42C C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 108.8 . . ?
H44A C44 H44B 109.3 . . ?
C40 C44 H44C 111 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 108.8 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

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
N7 H1 O7 0.82 2.45 3.157(3) 145 .
N7 H2 O13 0.83 2.38 3.102(3) 145.3 .
N8 H3 O17 0.9 2.44 3.279(6) 156.1 4_666
N8 H4 O15 0.9 2.63 3.494(7) 161.9 .
N9 H5 O3 0.9 2.36 3.227(5) 164 4_666
N9 H6 O12 0.9 2.34 3.204(5) 160.6 1_556
N10 H7 N6 0.9 2.53 3.314(5) 146.3 .
N10 H8 S2 0.9 2.86 3.722(3) 161.6 2



# END of CIF
