# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2025

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2357217'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2024-05-22 deposited with the CCDC.	2025-04-01 downloaded from the CCDC.
;

_audit_creation_date             2021-09-03T18:55:14-00:00
_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         'C78 H72 Dy2 N6 O27 P6, 8.1(H2 O)'
_chemical_formula_sum            'C78 H88.20 Dy2 N6 O35.10 P6'
_chemical_formula_weight         2182.16
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I -4 3 d'
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_Int_Tables_number      220
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   26.5290(4)
_cell_length_b                   26.5290(4)
_cell_length_c                   26.5290(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18670.8(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      31.76

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             8808
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71073   26.537   26.526   26.537   90.005   89.988   90.008
;

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

_exptl_absorpt_coefficient_mu    1.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.6392
_exptl_absorpt_correction_T_max  0.7463
_shelx_estimated_absorpt_T_min   0.675
_shelx_estimated_absorpt_T_max   0.74

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

_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-3 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  0.0381
_diffrn_reflns_av_unetI/netI     0.014
_diffrn_reflns_number            108944
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.171
_diffrn_reflns_theta_max         32.034
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1
_reflns_Friedel_coverage         0.894
_reflns_number_total             5433
_reflns_number_gt                5119
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   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)+(0.0300P)²+8.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5433
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0167
_refine_ls_wR_factor_ref         0.0452
_refine_ls_wR_factor_gt          0.0437
_refine_ls_goodness_of_fit_ref   0.99
_refine_ls_restrained_S_all      0.99
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 2330 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0218(19)
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.049

#----------------------------------------------------------------------------#
#                   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'
Dy Dy -0.1892 4.4098 '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'
P P 0.1023 0.0942 '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 0.43991(2) 0.56009(2) 0.06009(2) 0.01493(4) Uani 1 3 d S T P . .
P1 P 0.48116(2) 0.65229(2) 0.15844(2) 0.01862(10) Uani 1 1 d . . . . .
O1 O 0.46407(6) 0.60843(6) 0.12707(6) 0.0221(3) Uani 1 1 d . . . . .
O2 O 0.5 0.75 0.14840(9) 0.0243(5) Uani 1 2 d S T P . .
O3 O 0.37584(7) 0.52489(8) 0.00058(7) 0.0278(3) Uani 1 1 d . . . . .
O4 O 0.44749(8) 0.54692(7) -0.03096(7) 0.0297(4) Uani 1 1 d . . . . .
O5 O 0.38682(10) 0.52368(9) -0.08082(8) 0.0468(5) Uani 1 1 d . . . . .
N1 N 0.40287(9) 0.53130(8) -0.03834(8) 0.0279(4) Uani 1 1 d . . . . .
C1 C 0.43890(9) 0.66610(8) 0.20902(9) 0.0243(4) Uani 1 1 d . . . . .
C2 C 0.40046(10) 0.70133(10) 0.20321(11) 0.0303(5) Uani 1 1 d . . . . .
H2A H 0.397419 0.719756 0.172656 0.036 Uiso 1 1 calc R U . . .
C3 C 0.36658(12) 0.70944(12) 0.24227(13) 0.0402(7) Uani 1 1 d . . . . .
H3A H 0.340127 0.733257 0.238355 0.048 Uiso 1 1 calc R U . . .
C4 C 0.37132(14) 0.68266(13) 0.28722(13) 0.0474(8) Uani 1 1 d . . . . .
H4A H 0.348419 0.688725 0.314067 0.057 Uiso 1 1 calc R U . . .
C5 C 0.40890(14) 0.64761(14) 0.29288(13) 0.0469(8) Uani 1 1 d . . . . .
H5A H 0.411536 0.629203 0.323485 0.056 Uiso 1 1 calc R U . . .
C6 C 0.44320(12) 0.63877(10) 0.25417(10) 0.0349(6) Uani 1 1 d . . . . .
H6A H 0.469238 0.614525 0.258244 0.042 Uiso 1 1 calc R U . . .
C7 C 0.54260(8) 0.64205(8) 0.18460(9) 0.0223(4) Uani 1 1 d . . . . .
C8 C 0.55988(11) 0.67125(9) 0.22492(9) 0.0292(5) Uani 1 1 d . . . . .
H8A H 0.538934 0.696508 0.239261 0.035 Uiso 1 1 calc R U . . .
C9 C 0.60834(11) 0.66288(10) 0.24390(11) 0.0336(6) Uani 1 1 d . . . . .
H9A H 0.620294 0.682148 0.271619 0.04 Uiso 1 1 calc R U . . .
C10 C 0.63860(10) 0.62685(12) 0.22250(11) 0.0350(6) Uani 1 1 d . . . . .
H10A H 0.67145 0.621304 0.235644 0.042 Uiso 1 1 calc R U . . .
C11 C 0.62200(10) 0.59851(12) 0.18210(11) 0.0363(6) Uani 1 1 d . . . . .
H11A H 0.643604 0.574164 0.167168 0.044 Uiso 1 1 calc R U . . .
C12 C 0.57338(9) 0.60572(10) 0.16325(10) 0.0294(5) Uani 1 1 d . . . . .
H12A H 0.561506 0.585823 0.135955 0.035 Uiso 1 1 calc R U . . .
C13 C 0.48611(9) 0.70786(8) 0.11843(9) 0.0225(4) Uani 1 1 d . . . . .
H13A H 0.511784 0.702153 0.09195 0.027 Uiso 1 1 calc R U . . .
H13B H 0.453376 0.714422 0.101761 0.027 Uiso 1 1 calc R U . . .
O101 O 0.5512(3) 0.7160(3) -0.0221(3) 0.060(2) Uiso 0.35 1 d . . P A 1
O102 O 0.5126(4) 0.7381(5) -0.0518(4) 0.062(3) Uiso 0.25 1 d . . P B 2
O103 O 0.5276(5) 0.7447(5) -0.0154(5) 0.065(3) Uiso 0.24 1 d . . P C 3
O104 O 0.5260(12) 0.7246(13) 0.3577(12) 0.079(8) Uiso 0.14 1 d . . P D 4
O105 O 0.5113(6) 0.7509(9) 0.3122(6) 0.071(5) Uiso 0.19 1 d . . P E 5
O106 O 0.508(2) 0.709(2) 0.358(2) 0.070(14) Uiso 0.07 1 d . . P F 6
O107 O 0.5148(10) 0.7464(14) 0.3517(11) 0.063(7) Uiso 0.11 1 d . . P G 7



#----------------------------------------------------------------------------#
#                   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 O1 2.2830(16) 7_564 ?
Dy1 O1 2.2830(16) 10_655 ?
Dy1 O1 2.2830(16) . ?
Dy1 O4 2.4489(17) . ?
Dy1 O4 2.4490(17) 10_655 ?
Dy1 O4 2.4490(17) 7_564 ?
Dy1 O3 2.5006(18) 7_564 ?
Dy1 O3 2.5006(18) 10_655 ?
Dy1 O3 2.5006(18) . ?
Dy1 N1 2.893(2) . ?
Dy1 N1 2.893(2) 7_564 ?
Dy1 N1 2.893(2) 10_655 ?
P1 O1 1.5008(16) . ?
P1 C1 1.787(2) . ?
P1 C7 1.792(2) . ?
P1 C13 1.821(2) . ?
O2 C13 1.420(2) 26_564 ?
O2 C13 1.420(2) . ?
O3 N1 1.269(3) . ?
O4 N1 1.269(3) . ?
O5 N1 1.222(3) . ?
C1 C2 1.392(4) . ?
C1 C6 1.405(3) . ?
C2 C3 1.389(4) . ?
C2 H2A 0.95 . ?
C3 C4 1.393(5) . ?
C3 H3A 0.95 . ?
C4 C5 1.372(5) . ?
C4 H4A 0.95 . ?
C5 C6 1.392(4) . ?
C5 H5A 0.95 . ?
C6 H6A 0.95 . ?
C7 C12 1.384(3) . ?
C7 C8 1.398(3) . ?
C8 C9 1.399(4) . ?
C8 H8A 0.95 . ?
C9 C10 1.371(4) . ?
C9 H9A 0.95 . ?
C10 C11 1.381(4) . ?
C10 H10A 0.95 . ?
C11 C12 1.396(4) . ?
C11 H11A 0.95 . ?
C12 H12A 0.95 . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?


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
O1 Dy1 O1 86.51(6) 7_564 10_655 ?
O1 Dy1 O1 86.51(6) 7_564 . ?
O1 Dy1 O1 86.51(6) 10_655 . ?
O1 Dy1 O4 125.30(6) 7_564 . ?
O1 Dy1 O4 83.12(6) 10_655 . ?
O1 Dy1 O4 145.56(6) . . ?
O1 Dy1 O4 83.12(6) 7_564 10_655 ?
O1 Dy1 O4 145.56(6) 10_655 10_655 ?
O1 Dy1 O4 125.30(6) . 10_655 ?
O4 Dy1 O4 76.50(7) . 10_655 ?
O1 Dy1 O4 145.56(6) 7_564 7_564 ?
O1 Dy1 O4 125.30(6) 10_655 7_564 ?
O1 Dy1 O4 83.12(6) . 7_564 ?
O4 Dy1 O4 76.49(7) . 7_564 ?
O4 Dy1 O4 76.49(7) 10_655 7_564 ?
O1 Dy1 O3 153.12(6) 7_564 7_564 ?
O1 Dy1 O3 73.78(6) 10_655 7_564 ?
O1 Dy1 O3 74.43(6) . 7_564 ?
O4 Dy1 O3 71.15(7) . 7_564 ?
O4 Dy1 O3 123.34(6) 10_655 7_564 ?
O4 Dy1 O3 51.67(6) 7_564 7_564 ?
O1 Dy1 O3 74.43(6) 7_564 10_655 ?
O1 Dy1 O3 153.12(6) 10_655 10_655 ?
O1 Dy1 O3 73.78(6) . 10_655 ?
O4 Dy1 O3 123.34(6) . 10_655 ?
O4 Dy1 O3 51.67(6) 10_655 10_655 ?
O4 Dy1 O3 71.15(7) 7_564 10_655 ?
O3 Dy1 O3 116.56(3) 7_564 10_655 ?
O1 Dy1 O3 73.79(6) 7_564 . ?
O1 Dy1 O3 74.43(6) 10_655 . ?
O1 Dy1 O3 153.12(6) . . ?
O4 Dy1 O3 51.67(6) . . ?
O4 Dy1 O3 71.15(7) 10_655 . ?
O4 Dy1 O3 123.34(6) 7_564 . ?
O3 Dy1 O3 116.56(3) 7_564 . ?
O3 Dy1 O3 116.56(3) 10_655 . ?
O1 Dy1 N1 99.70(6) 7_564 . ?
O1 Dy1 N1 76.19(6) 10_655 . ?
O1 Dy1 N1 161.13(6) . . ?
O4 Dy1 N1 25.82(7) . . ?
O4 Dy1 N1 73.38(6) 10_655 . ?
O4 Dy1 N1 100.63(7) 7_564 . ?
O3 Dy1 N1 93.26(7) 7_564 . ?
O3 Dy1 N1 125.01(6) 10_655 . ?
O3 Dy1 N1 25.92(6) . . ?
O1 Dy1 N1 161.13(6) 7_564 7_564 ?
O1 Dy1 N1 99.70(6) 10_655 7_564 ?
O1 Dy1 N1 76.19(6) . 7_564 ?
O4 Dy1 N1 73.38(6) . 7_564 ?
O4 Dy1 N1 100.63(7) 10_655 7_564 ?
O4 Dy1 N1 25.82(7) 7_564 7_564 ?
O3 Dy1 N1 25.92(6) 7_564 7_564 ?
O3 Dy1 N1 93.26(7) 10_655 7_564 ?
O3 Dy1 N1 125.01(6) . 7_564 ?
N1 Dy1 N1 99.09(6) . 7_564 ?
O1 Dy1 N1 76.18(6) 7_564 10_655 ?
O1 Dy1 N1 161.13(6) 10_655 10_655 ?
O1 Dy1 N1 99.70(6) . 10_655 ?
O4 Dy1 N1 100.63(7) . 10_655 ?
O4 Dy1 N1 25.82(7) 10_655 10_655 ?
O4 Dy1 N1 73.38(6) 7_564 10_655 ?
O3 Dy1 N1 125.01(6) 7_564 10_655 ?
O3 Dy1 N1 25.92(6) 10_655 10_655 ?
O3 Dy1 N1 93.26(7) . 10_655 ?
N1 Dy1 N1 99.09(6) . 10_655 ?
N1 Dy1 N1 99.09(6) 7_564 10_655 ?
O1 P1 C1 112.70(10) . . ?
O1 P1 C7 111.84(10) . . ?
C1 P1 C7 108.11(11) . . ?
O1 P1 C13 109.04(10) . . ?
C1 P1 C13 108.48(11) . . ?
C7 P1 C13 106.43(11) . . ?
P1 O1 Dy1 162.16(11) . . ?
C13 O2 C13 111.9(2) 26_564 . ?
N1 O3 Dy1 94.56(14) . . ?
N1 O4 Dy1 97.01(14) . . ?
O5 N1 O3 122.1(3) . . ?
O5 N1 O4 121.4(2) . . ?
O3 N1 O4 116.5(2) . . ?
O5 N1 Dy1 174.2(2) . . ?
O3 N1 Dy1 59.51(12) . . ?
O4 N1 Dy1 57.17(11) . . ?
C2 C1 C6 120.0(2) . . ?
C2 C1 P1 120.95(19) . . ?
C6 C1 P1 118.9(2) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3A 120 . . ?
C4 C3 H3A 120 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 H6A 120.4 . . ?
C1 C6 H6A 120.4 . . ?
C12 C7 C8 120.4(2) . . ?
C12 C7 P1 118.92(17) . . ?
C8 C7 P1 120.70(19) . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9A 120 . . ?
C8 C9 H9A 120 . . ?
C9 C10 C11 120.9(2) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C7 C12 C11 119.6(2) . . ?
C7 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
O2 C13 P1 109.24(15) . . ?
O2 C13 H13A 109.8 . . ?
P1 C13 H13A 109.8 . . ?
O2 C13 H13B 109.8 . . ?
P1 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?




# 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_Y_Yb
_database_code_depnum_ccdc_archive 'CCDC 2434794'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2025-03-27 deposited with the CCDC.	2025-04-01 downloaded from the CCDC.
;

_audit_creation_date             2025-03-26T21:58:05-00:00
_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         'C78 H72 N6 O27 P6 Y1.68 Yb0.32, 7.62(H2 O)'
_chemical_formula_sum            'C78 H87.24 N6 O34.62 P6 Y1.68 Yb0.32'
_chemical_formula_weight         2053.25
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I -4 3 d'
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_Int_Tables_number      220
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   26.5250(16)
_cell_length_b                   26.5250(16)
_cell_length_c                   26.5250(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18662(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9416
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      25.04

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_F_000             8417
_exptl_special_details           
;
;

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

_exptl_absorpt_coefficient_mu    1.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_T_max  0.874
_shelx_estimated_absorpt_T_min   0.747
_shelx_estimated_absorpt_T_max   0.873

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-3 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  0.0792
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_number            41923
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.428
_diffrn_reflns_theta_max         25.039
_diffrn_reflns_theta_full        25.039
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_coverage         0.866
_reflns_number_total             2762
_reflns_number_gt                2634
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   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+40.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2762
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.083
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1143 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(3)
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.058

#----------------------------------------------------------------------------#
#                   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'
P P 0.1023 0.0942 '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'
Yb Yb -0.385 5.5486 '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 0.43960(2) 0.56040(2) 0.06040(2) 0.01234(18) Uani 0.84 3 d S T P . .
Yb1 Yb 0.43960(2) 0.56040(2) 0.06040(2) 0.01234(18) Uani 0.16 3 d S T P . .
P1 P 0.48080(5) 0.65231(5) 0.15829(5) 0.0146(3) Uani 1 1 d . . . . .
O1 O 0.46369(13) 0.60838(13) 0.12699(13) 0.0168(8) Uani 1 1 d . . . . .
O2 O 0.5 0.75 0.14833(19) 0.0185(11) Uani 1 2 d S T P . .
O3 O 0.37604(14) 0.52525(15) 0.00099(14) 0.0216(9) Uani 1 1 d . . . . .
O4 O 0.44798(14) 0.54752(14) -0.03000(14) 0.0210(8) Uani 1 1 d . . . . .
O5 O 0.38692(18) 0.52439(17) -0.08034(15) 0.0340(10) Uani 1 1 d . . . . .
N1 N 0.40310(18) 0.53179(17) -0.03773(16) 0.0204(10) Uani 1 1 d . . . . .
C1 C 0.4385(2) 0.66670(19) 0.2089(2) 0.0184(10) Uani 1 1 d . . . . .
C2 C 0.4000(2) 0.7019(2) 0.2029(2) 0.0236(13) Uani 1 1 d . . . . .
H2A H 0.396984 0.719985 0.172176 0.028 Uiso 1 1 calc R U . . .
C3 C 0.3662(2) 0.7105(2) 0.2417(2) 0.0293(14) Uani 1 1 d . . . . .
H3A H 0.339975 0.734602 0.237688 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3707(3) 0.6840(2) 0.2863(3) 0.0361(16) Uani 1 1 d . . . . .
H4A H 0.347748 0.690158 0.313044 0.043 Uiso 1 1 calc R U . . .
C5 C 0.4087(3) 0.6485(3) 0.2923(2) 0.0389(17) Uani 1 1 d . . . . .
H5A H 0.411013 0.630035 0.322877 0.047 Uiso 1 1 calc R U . . .
C6 C 0.4431(2) 0.6396(2) 0.2543(2) 0.0282(13) Uani 1 1 d . . . . .
H6A H 0.469384 0.615689 0.258775 0.034 Uiso 1 1 calc R U . . .
C7 C 0.5420(2) 0.6424(2) 0.1851(2) 0.0187(11) Uani 1 1 d . . . . .
C8 C 0.5592(2) 0.6710(2) 0.2254(2) 0.0220(12) Uani 1 1 d . . . . .
H8A H 0.538052 0.695848 0.240217 0.026 Uiso 1 1 calc R U . . .
C9 C 0.6076(2) 0.6629(2) 0.2441(2) 0.0259(13) Uani 1 1 d . . . . .
H9A H 0.619305 0.682062 0.27204 0.031 Uiso 1 1 calc R U . . .
C10 C 0.6386(2) 0.6276(2) 0.2225(2) 0.0278(14) Uani 1 1 d . . . . .
H10A H 0.671682 0.622524 0.235268 0.033 Uiso 1 1 calc R U . . .
C11 C 0.6216(2) 0.5992(2) 0.1820(2) 0.0278(13) Uani 1 1 d . . . . .
H11A H 0.643245 0.574848 0.167049 0.033 Uiso 1 1 calc R U . . .
C12 C 0.5733(2) 0.6060(2) 0.1631(2) 0.0221(12) Uani 1 1 d . . . . .
H12A H 0.561551 0.586285 0.135646 0.027 Uiso 1 1 calc R U . . .
C13 C 0.4860(2) 0.70785(19) 0.11792(19) 0.0165(11) Uani 1 1 d . . . . .
H13A H 0.511675 0.702062 0.091508 0.02 Uiso 1 1 calc R U . . .
H13B H 0.453253 0.714536 0.101212 0.02 Uiso 1 1 calc R U . . .
O101 O 0.5238(5) 0.5518(5) 0.2838(5) 0.050(3) Uiso 0.45 1 d . . P A -1
O102 O 0.5 0.75 0.3077(12) 0.070(7) Uiso 0.16 1 d S . P B -2
O103 O 0.5509(10) 0.5 0.25 0.076(6) Uiso 0.2 1 d S . P C -3
O104 O 0.5187(8) 0.5297(7) 0.2553(8) 0.053(5) Uiso 0.3 1 d . . P D -4
O105 O 0.5165(10) 0.7290(10) 0.3534(9) 0.087(8) Uiso 0.28 1 d . . P E -5
O106 O 0.494(5) 0.517(5) 0.271(5) 0.09(4) Uiso 0.06 1 d . . P F -6



#----------------------------------------------------------------------------#
#                   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 O1 2.269(4) 7_564 ?
Y1 O1 2.269(4) 10_655 ?
Y1 O1 2.269(4) . ?
Y1 O4 2.432(4) . ?
Y1 O4 2.432(4) 10_655 ?
Y1 O4 2.432(4) 7_564 ?
Y1 O3 2.489(4) . ?
Y1 O3 2.489(4) 7_564 ?
Y1 O3 2.489(4) 10_655 ?
Y1 N1 2.879(4) . ?
Y1 N1 2.879(4) 7_564 ?
Y1 N1 2.879(4) 10_655 ?
P1 O1 1.501(4) . ?
P1 C1 1.790(5) . ?
P1 C7 1.793(5) . ?
P1 C13 1.826(5) . ?
O2 C13 1.428(6) . ?
O2 C13 1.428(6) 26_564 ?
O3 N1 1.265(6) . ?
O4 N1 1.278(6) . ?
O5 N1 1.225(6) . ?
C1 C2 1.391(8) . ?
C1 C6 1.410(8) . ?
C2 C3 1.385(8) . ?
C2 H2A 0.95 . ?
C3 C4 1.381(9) . ?
C3 H3A 0.95 . ?
C4 C5 1.389(10) . ?
C4 H4A 0.95 . ?
C5 C6 1.378(9) . ?
C5 H5A 0.95 . ?
C6 H6A 0.95 . ?
C7 C8 1.388(7) . ?
C7 C12 1.399(8) . ?
C8 C9 1.394(8) . ?
C8 H8A 0.95 . ?
C9 C10 1.373(9) . ?
C9 H9A 0.95 . ?
C10 C11 1.387(8) . ?
C10 H10A 0.95 . ?
C11 C12 1.389(8) . ?
C11 H11A 0.95 . ?
C12 H12A 0.95 . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?

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
O1 Y1 O1 86.59(13) 7_564 10_655 ?
O1 Y1 O1 86.59(13) 7_564 . ?
O1 Y1 O1 86.59(13) 10_655 . ?
O1 Y1 O4 125.78(13) 7_564 . ?
O1 Y1 O4 83.28(12) 10_655 . ?
O1 Y1 O4 145.13(13) . . ?
O1 Y1 O4 83.28(12) 7_564 10_655 ?
O1 Y1 O4 145.13(13) 10_655 10_655 ?
O1 Y1 O4 125.78(13) . 10_655 ?
O4 Y1 O4 76.02(13) . 10_655 ?
O1 Y1 O4 145.13(13) 7_564 7_564 ?
O1 Y1 O4 125.78(13) 10_655 7_564 ?
O1 Y1 O4 83.28(12) . 7_564 ?
O4 Y1 O4 76.03(13) . 7_564 ?
O4 Y1 O4 76.03(13) 10_655 7_564 ?
O1 Y1 O3 73.88(12) 7_564 . ?
O1 Y1 O3 74.54(13) 10_655 . ?
O1 Y1 O3 153.36(13) . . ?
O4 Y1 O3 52.05(12) . . ?
O4 Y1 O3 70.60(13) 10_655 . ?
O4 Y1 O3 122.99(12) 7_564 . ?
O1 Y1 O3 153.36(13) 7_564 7_564 ?
O1 Y1 O3 73.88(12) 10_655 7_564 ?
O1 Y1 O3 74.54(13) . 7_564 ?
O4 Y1 O3 70.60(13) . 7_564 ?
O4 Y1 O3 122.99(12) 10_655 7_564 ?
O4 Y1 O3 52.06(12) 7_564 7_564 ?
O3 Y1 O3 116.45(5) . 7_564 ?
O1 Y1 O3 74.54(13) 7_564 10_655 ?
O1 Y1 O3 153.36(13) 10_655 10_655 ?
O1 Y1 O3 73.88(12) . 10_655 ?
O4 Y1 O3 122.99(12) . 10_655 ?
O4 Y1 O3 52.06(12) 10_655 10_655 ?
O4 Y1 O3 70.60(13) 7_564 10_655 ?
O3 Y1 O3 116.45(6) . 10_655 ?
O3 Y1 O3 116.45(6) 7_564 10_655 ?
O1 Y1 N1 99.86(13) 7_564 . ?
O1 Y1 N1 76.23(13) 10_655 . ?
O1 Y1 N1 161.16(13) . . ?
O4 Y1 N1 26.15(13) . . ?
O4 Y1 N1 72.82(12) 10_655 . ?
O4 Y1 N1 100.39(13) 7_564 . ?
O3 Y1 N1 25.98(13) . . ?
O3 Y1 N1 93.02(13) 7_564 . ?
O3 Y1 N1 124.85(12) 10_655 . ?
O1 Y1 N1 161.16(13) 7_564 7_564 ?
O1 Y1 N1 99.86(13) 10_655 7_564 ?
O1 Y1 N1 76.23(13) . 7_564 ?
O4 Y1 N1 72.82(12) . 7_564 ?
O4 Y1 N1 100.39(13) 10_655 7_564 ?
O4 Y1 N1 26.15(13) 7_564 7_564 ?
O3 Y1 N1 124.85(12) . 7_564 ?
O3 Y1 N1 25.98(13) 7_564 7_564 ?
O3 Y1 N1 93.02(13) 10_655 7_564 ?
N1 Y1 N1 98.88(12) . 7_564 ?
O1 Y1 N1 76.23(13) 7_564 10_655 ?
O1 Y1 N1 161.16(13) 10_655 10_655 ?
O1 Y1 N1 99.86(13) . 10_655 ?
O4 Y1 N1 100.39(13) . 10_655 ?
O4 Y1 N1 26.15(13) 10_655 10_655 ?
O4 Y1 N1 72.82(12) 7_564 10_655 ?
O3 Y1 N1 93.02(13) . 10_655 ?
O3 Y1 N1 124.85(12) 7_564 10_655 ?
O3 Y1 N1 25.98(13) 10_655 10_655 ?
N1 Y1 N1 98.88(12) . 10_655 ?
N1 Y1 N1 98.88(12) 7_564 10_655 ?
O1 P1 C1 113.0(2) . . ?
O1 P1 C7 112.3(2) . . ?
C1 P1 C7 107.6(3) . . ?
O1 P1 C13 108.9(2) . . ?
C1 P1 C13 108.3(2) . . ?
C7 P1 C13 106.4(2) . . ?
P1 O1 Y1 162.0(2) . . ?
C13 O2 C13 111.2(5) . 26_564 ?
N1 O3 Y1 94.5(3) . . ?
N1 O4 Y1 96.8(3) . . ?
O5 N1 O3 121.9(5) . . ?
O5 N1 O4 121.8(5) . . ?
O3 N1 O4 116.3(4) . . ?
O5 N1 Y1 173.9(4) . . ?
O3 N1 Y1 59.5(2) . . ?
O4 N1 Y1 57.0(2) . . ?
C2 C1 C6 120.1(5) . . ?
C2 C1 P1 121.2(4) . . ?
C6 C1 P1 118.6(4) . . ?
C3 C2 C1 120.2(6) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C4 C3 C2 119.7(6) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 120.5(6) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C6 C5 C4 120.8(6) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
C5 C6 C1 118.7(6) . . ?
C5 C6 H6A 120.6 . . ?
C1 C6 H6A 120.6 . . ?
C8 C7 C12 120.3(5) . . ?
C8 C7 P1 121.5(4) . . ?
C12 C7 P1 118.2(4) . . ?
C7 C8 C9 119.5(5) . . ?
C7 C8 H8A 120.3 . . ?
C9 C8 H8A 120.3 . . ?
C10 C9 C8 120.6(5) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C11 120.0(5) . . ?
C9 C10 H10A 120 . . ?
C11 C10 H10A 120 . . ?
C10 C11 C12 120.5(6) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C11 C12 C7 119.1(5) . . ?
C11 C12 H12A 120.4 . . ?
C7 C12 H12A 120.4 . . ?
O2 C13 P1 108.7(3) . . ?
O2 C13 H13A 110 . . ?
P1 C13 H13A 110 . . ?
O2 C13 H13B 110 . . ?
P1 C13 H13B 110 . . ?
H13A C13 H13B 108.3 . . ?



# 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_13
_database_code_depnum_ccdc_archive 'CCDC 2357221'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2024-05-22 deposited with the CCDC.	2025-04-01 downloaded from the CCDC.
;

_audit_creation_date             2022-03-31T09:41:40-00:00
_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         'C78 H72 N6 O27 P6 Y2, 8.64(H2 O)'
_chemical_formula_sum            'C78 H89.28 N6 O35.64 P6 Y2'
_chemical_formula_weight         2044.71
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I -4 3 d'
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_Int_Tables_number      220
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   26.5165(11)
_cell_length_b                   26.5165(11)
_cell_length_c                   26.5165(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18644(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9670
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      28.28

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_F_000             8419
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71073    7.688   16.728   34.498   89.995   90.000   90.018
;

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

_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_T_max  0.7454
_shelx_estimated_absorpt_T_min   0.658
_shelx_estimated_absorpt_T_max   0.804

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-3 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  0.0493
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_number            140277
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.172
_diffrn_reflns_theta_max         28.307
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.993
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_coverage         0.87
_reflns_number_total             3850
_reflns_number_gt                3708
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   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)+(0.0600P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3850
_refine_ls_number_parameters     204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0725
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1641 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0046(18)
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.056

#----------------------------------------------------------------------------#
#                   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'
Y Y -2.7962 3.5667 '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'
P P 0.1023 0.0942 '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 0.43960(2) 0.56040(2) 0.06040(2) 0.01204(10) Uani 1 3 d S T P . .
P1 P 0.48074(2) 0.65242(2) 0.15829(2) 0.01507(14) Uani 1 1 d . . . . .
O1 O 0.46369(7) 0.60837(6) 0.12693(6) 0.0175(3) Uani 1 1 d . . . . .
O2 O 0.5 0.75 0.14813(9) 0.0198(5) Uani 1 2 d S T P . .
O3 O 0.37598(7) 0.52533(8) 0.00090(7) 0.0219(4) Uani 1 1 d . . . . .
O4 O 0.44788(7) 0.54768(7) -0.03019(7) 0.0227(4) Uani 1 1 d . . . . .
O5 O 0.38716(10) 0.52467(9) -0.08054(8) 0.0353(5) Uani 1 1 d . . . . .
N1 N 0.40313(9) 0.53197(8) -0.03800(8) 0.0209(4) Uani 1 1 d . . . . .
C1 C 0.43841(10) 0.66643(9) 0.20879(9) 0.0200(5) Uani 1 1 d . . . . .
C2 C 0.40000(11) 0.70196(10) 0.20265(11) 0.0242(5) Uani 1 1 d . . . . .
H2A H 0.396956 0.720182 0.171952 0.029 Uiso 1 1 calc R U . . .
C3 C 0.36617(12) 0.71042(11) 0.24200(12) 0.0316(6) Uani 1 1 d . . . . .
H3A H 0.339922 0.734509 0.238161 0.038 Uiso 1 1 calc R U . . .
C4 C 0.37078(13) 0.68368(12) 0.28683(13) 0.0367(7) Uani 1 1 d . . . . .
H4A H 0.347699 0.689683 0.313561 0.044 Uiso 1 1 calc R U . . .
C5 C 0.40856(14) 0.64852(13) 0.29281(13) 0.0398(8) Uani 1 1 d . . . . .
H5A H 0.411347 0.630356 0.323568 0.048 Uiso 1 1 calc R U . . .
C6 C 0.44243(12) 0.63959(11) 0.25416(11) 0.0294(6) Uani 1 1 d . . . . .
H6A H 0.468418 0.615286 0.258359 0.035 Uiso 1 1 calc R U . . .
C7 C 0.54210(9) 0.64239(9) 0.18471(9) 0.0184(5) Uani 1 1 d . . . . .
C8 C 0.55935(11) 0.67119(10) 0.22543(10) 0.0238(5) Uani 1 1 d . . . . .
H8A H 0.538213 0.696147 0.240053 0.029 Uiso 1 1 calc R U . . .
C9 C 0.60766(11) 0.66309(10) 0.24443(11) 0.0271(6) Uani 1 1 d . . . . .
H9A H 0.619329 0.682135 0.272436 0.033 Uiso 1 1 calc R U . . .
C10 C 0.63848(11) 0.62747(12) 0.22259(11) 0.0282(6) Uani 1 1 d . . . . .
H10A H 0.671379 0.622157 0.235734 0.034 Uiso 1 1 calc R U . . .
C11 C 0.62217(10) 0.59919(11) 0.18161(11) 0.0271(6) Uani 1 1 d . . . . .
H11A H 0.643982 0.575085 0.166546 0.033 Uiso 1 1 calc R U . . .
C12 C 0.57359(10) 0.60637(10) 0.16271(10) 0.0223(5) Uani 1 1 d . . . . .
H12A H 0.561997 0.586848 0.135003 0.027 Uiso 1 1 calc R U . . .
C13 C 0.48575(10) 0.70790(9) 0.11809(9) 0.0179(5) Uani 1 1 d . . . . .
H13A H 0.511288 0.702048 0.091495 0.021 Uiso 1 1 calc R U . . .
H13B H 0.452947 0.714614 0.101567 0.021 Uiso 1 1 calc R U . . .
O101 O 0.5522(2) 0.7160(2) -0.0239(2) 0.0346(12) Uiso 0.4 1 d . . P A 1
O102 O 0.5120(3) 0.7385(3) -0.0514(3) 0.0346(16) Uiso 0.3 1 d . . P B 2
O103 O 0.5314(3) 0.7446(3) -0.0171(3) 0.0399(17) Uiso 0.3 1 d . . P C 3
O104 O 0.5194(8) 0.7184(9) 0.3557(8) 0.052(5) Uiso 0.14 1 d . . P D 4
O105 O 0.5118(5) 0.7531(6) 0.3089(5) 0.041(3) Uiso 0.17 1 d . . P E 5
O107 O 0.5146(8) 0.7412(9) 0.3511(8) 0.047(5) Uiso 0.13 1 d . . P F 6



#----------------------------------------------------------------------------#
#                   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 O1 2.2668(17) . ?
Y1 O1 2.2669(17) 7_564 ?
Y1 O1 2.2669(17) 10_655 ?
Y1 O4 2.4357(19) . ?
Y1 O4 2.4358(19) 10_655 ?
Y1 O4 2.4358(19) 7_564 ?
Y1 O3 2.4900(18) 7_564 ?
Y1 O3 2.4900(18) 10_655 ?
Y1 O3 2.4901(18) . ?
Y1 N1 2.883(2) 7_564 ?
Y1 N1 2.883(2) 10_655 ?
Y1 N1 2.883(2) . ?
P1 O1 1.5034(17) . ?
P1 C1 1.786(3) . ?
P1 C7 1.791(3) . ?
P1 C13 1.822(2) . ?
O2 C13 1.422(3) . ?
O2 C13 1.422(3) 26_564 ?
O3 N1 1.270(3) . ?
O4 N1 1.275(3) . ?
O5 N1 1.220(3) . ?
C1 C2 1.397(4) . ?
C1 C6 1.402(4) . ?
C2 C3 1.394(4) . ?
C2 H2A 0.95 . ?
C3 C4 1.390(5) . ?
C3 H3A 0.95 . ?
C4 C5 1.377(5) . ?
C4 H4A 0.95 . ?
C5 C6 1.383(4) . ?
C5 H5A 0.95 . ?
C6 H6A 0.95 . ?
C7 C12 1.396(4) . ?
C7 C8 1.399(3) . ?
C8 C9 1.393(4) . ?
C8 H8A 0.95 . ?
C9 C10 1.377(4) . ?
C9 H9A 0.95 . ?
C10 C11 1.389(4) . ?
C10 H10A 0.95 . ?
C11 C12 1.395(4) . ?
C11 H11A 0.95 . ?
C12 H12A 0.95 . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
O102 O102 0.882(13) 26_564 ?
O103 O103 1.688(17) 26_564 ?
O104 O104 1.73(4) 15_465 ?
O104 O104 1.73(4) 40_545 ?
O105 O105 0.65(2) 26_564 ?
O107 O107 0.90(4) 26_564 ?
O107 O107 1.42(4) 40_545 ?
O107 O107 1.42(4) 15_465 ?

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
O1 Y1 O1 86.61(7) . 7_564 ?
O1 Y1 O1 86.60(7) . 10_655 ?
O1 Y1 O1 86.60(7) 7_564 10_655 ?
O1 Y1 O4 145.07(6) . . ?
O1 Y1 O4 125.77(6) 7_564 . ?
O1 Y1 O4 83.13(7) 10_655 . ?
O1 Y1 O4 125.77(6) . 10_655 ?
O1 Y1 O4 83.13(7) 7_564 10_655 ?
O1 Y1 O4 145.07(6) 10_655 10_655 ?
O4 Y1 O4 76.23(7) . 10_655 ?
O1 Y1 O4 83.13(7) . 7_564 ?
O1 Y1 O4 145.07(6) 7_564 7_564 ?
O1 Y1 O4 125.77(6) 10_655 7_564 ?
O4 Y1 O4 76.23(7) . 7_564 ?
O4 Y1 O4 76.23(7) 10_655 7_564 ?
O1 Y1 O3 74.45(7) . 7_564 ?
O1 Y1 O3 153.33(6) 7_564 7_564 ?
O1 Y1 O3 73.92(6) 10_655 7_564 ?
O4 Y1 O3 70.63(6) . 7_564 ?
O4 Y1 O3 123.15(7) 10_655 7_564 ?
O4 Y1 O3 52.01(6) 7_564 7_564 ?
O1 Y1 O3 73.92(6) . 10_655 ?
O1 Y1 O3 74.45(7) 7_564 10_655 ?
O1 Y1 O3 153.33(6) 10_655 10_655 ?
O4 Y1 O3 123.15(7) . 10_655 ?
O4 Y1 O3 52.01(6) 10_655 10_655 ?
O4 Y1 O3 70.63(6) 7_564 10_655 ?
O3 Y1 O3 116.47(3) 7_564 10_655 ?
O1 Y1 O3 153.34(6) . . ?
O1 Y1 O3 73.92(6) 7_564 . ?
O1 Y1 O3 74.45(7) 10_655 . ?
O4 Y1 O3 52.01(6) . . ?
O4 Y1 O3 70.63(6) 10_655 . ?
O4 Y1 O3 123.15(6) 7_564 . ?
O3 Y1 O3 116.47(3) 7_564 . ?
O3 Y1 O3 116.47(3) 10_655 . ?
O1 Y1 N1 76.12(6) . 7_564 ?
O1 Y1 N1 161.02(6) 7_564 7_564 ?
O1 Y1 N1 99.97(7) 10_655 7_564 ?
O4 Y1 N1 72.96(6) . 7_564 ?
O4 Y1 N1 100.48(7) 10_655 7_564 ?
O4 Y1 N1 26.03(7) 7_564 7_564 ?
O3 Y1 N1 26.05(6) 7_564 7_564 ?
O3 Y1 N1 92.96(7) 10_655 7_564 ?
O3 Y1 N1 124.95(6) . 7_564 ?
O1 Y1 N1 99.97(7) . 10_655 ?
O1 Y1 N1 76.13(6) 7_564 10_655 ?
O1 Y1 N1 161.02(6) 10_655 10_655 ?
O4 Y1 N1 100.48(7) . 10_655 ?
O4 Y1 N1 26.03(7) 10_655 10_655 ?
O4 Y1 N1 72.96(6) 7_564 10_655 ?
O3 Y1 N1 124.95(6) 7_564 10_655 ?
O3 Y1 N1 26.06(6) 10_655 10_655 ?
O3 Y1 N1 92.96(7) . 10_655 ?
N1 Y1 N1 98.90(6) 7_564 10_655 ?
O1 Y1 N1 161.02(6) . . ?
O1 Y1 N1 99.97(7) 7_564 . ?
O1 Y1 N1 76.13(6) 10_655 . ?
O4 Y1 N1 26.03(7) . . ?
O4 Y1 N1 72.96(6) 10_655 . ?
O4 Y1 N1 100.48(7) 7_564 . ?
O3 Y1 N1 92.96(7) 7_564 . ?
O3 Y1 N1 124.95(6) 10_655 . ?
O3 Y1 N1 26.05(6) . . ?
N1 Y1 N1 98.90(6) 7_564 . ?
N1 Y1 N1 98.90(6) 10_655 . ?
O1 P1 C1 112.78(11) . . ?
O1 P1 C7 111.96(11) . . ?
C1 P1 C7 107.97(12) . . ?
O1 P1 C13 109.01(10) . . ?
C1 P1 C13 108.46(12) . . ?
C7 P1 C13 106.41(11) . . ?
P1 O1 Y1 162.02(11) . . ?
C13 O2 C13 111.9(3) . 26_564 ?
N1 O3 Y1 94.52(14) . . ?
N1 O4 Y1 96.98(14) . . ?
O5 N1 O3 122.1(2) . . ?
O5 N1 O4 121.7(2) . . ?
O3 N1 O4 116.2(2) . . ?
O5 N1 Y1 173.96(19) . . ?
O3 N1 Y1 59.43(12) . . ?
O4 N1 Y1 56.99(12) . . ?
C2 C1 C6 119.9(3) . . ?
C2 C1 P1 120.7(2) . . ?
C6 C1 P1 119.3(2) . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3A 120 . . ?
C2 C3 H3A 120 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H6A 120 . . ?
C1 C6 H6A 120 . . ?
C12 C7 C8 120.0(2) . . ?
C12 C7 P1 118.78(19) . . ?
C8 C7 P1 121.2(2) . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9A 120 . . ?
C8 C9 H9A 120 . . ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C11 C12 C7 119.7(2) . . ?
C11 C12 H12A 120.1 . . ?
C7 C12 H12A 120.1 . . ?
O2 C13 P1 108.99(16) . . ?
O2 C13 H13A 109.9 . . ?
P1 C13 H13A 109.9 . . ?
O2 C13 H13B 109.9 . . ?
P1 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
O107 O107 O107 71.5(8) 26_564 40_545 ?
O107 O107 O107 71.5(8) 26_564 15_465 ?
O107 O107 O107 37.1(17) 40_545 15_465 ?



# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2357220'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2025-03-14 deposited with the CCDC.	2025-04-01 downloaded from the CCDC.
;

_audit_creation_date             2025-03-14T10:41:53-00:00
_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         'C78 H90 N6 O36 P6 Yb2, 6(H2 O)'
_chemical_formula_sum            'C78 H84 N6 O33 P6 Yb2'
_chemical_formula_weight         2165.41
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I -4 3 d'
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_Int_Tables_number      220
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   26.2926(10)
_cell_length_b                   26.2926(10)
_cell_length_c                   26.2926(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18176(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9058
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      30.38

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

_exptl_crystal_description       bloc
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_F_000             8704
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71072   26.293   26.292   26.287   89.987   89.995   89.999
;

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

_exptl_absorpt_coefficient_mu    2.236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.6653
_exptl_absorpt_correction_T_max  0.7461
_shelx_estimated_absorpt_T_min   0.616
_shelx_estimated_absorpt_T_max   0.775

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_number            149030
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.191
_diffrn_reflns_theta_max         30.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1
_reflns_Friedel_coverage         0.887
_reflns_number_total             4637
_reflns_number_gt                4395
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   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         4637
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0158
_refine_ls_wR_factor_ref         0.0468
_refine_ls_wR_factor_gt          0.0453
_refine_ls_goodness_of_fit_ref   0.9
_refine_ls_restrained_S_all      0.9
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1999 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(2)
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.74
_refine_diff_density_rms         0.054

#----------------------------------------------------------------------------#
#                   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'
Yb Yb -0.385 5.5486 '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'
P P 0.1023 0.0942 '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
Yb1 Yb 0.55967(2) 0.44033(2) 0.94033(2) 0.00983(5) Uani 1 3 d S T P . .
P1 P 0.51849(2) 0.34878(2) 0.84217(2) 0.01230(11) Uani 1 1 d . . . . .
O1 O 0.53616(7) 0.39309(7) 0.87362(7) 0.0148(3) Uani 1 1 d . . . . .
O2 O 0.5 0.25 0.85223(10) 0.0162(5) Uani 1 2 d S T P . .
O3 O 0.62433(7) 0.47475(8) 0.99920(8) 0.0181(4) Uani 1 1 d . . . . .
O4 O 0.55176(8) 0.45292(8) 1.03036(7) 0.0199(4) Uani 1 1 d . . . . .
O5 O 0.61281(10) 0.47601(9) 1.08141(8) 0.0302(5) Uani 1 1 d . . . . .
N1 N 0.59682(9) 0.46842(9) 1.03838(9) 0.0184(4) Uani 1 1 d . . . . .
C1 C 0.56076(10) 0.33470(10) 0.79061(10) 0.0168(4) Uani 1 1 d . . . . .
C2 C 0.59967(11) 0.29940(10) 0.79660(11) 0.0198(5) Uani 1 1 d . . . . .
H2A H 0.602927 0.281111 0.827596 0.024 Uiso 1 1 calc R U . . .
C3 C 0.63377(12) 0.29094(12) 0.75713(13) 0.0277(6) Uani 1 1 d . . . . .
H3A H 0.660666 0.267159 0.761202 0.033 Uiso 1 1 calc R U . . .
C4 C 0.62835(13) 0.31759(12) 0.71130(12) 0.0306(7) Uani 1 1 d . . . . .
H4A H 0.651152 0.311225 0.684002 0.037 Uiso 1 1 calc R U . . .
C5 C 0.58977(13) 0.35330(13) 0.70558(12) 0.0293(7) Uani 1 1 d . . . . .
H5A H 0.58672 0.371809 0.674701 0.035 Uiso 1 1 calc R U . . .
C6 C 0.55567(12) 0.36190(11) 0.74506(10) 0.0227(5) Uani 1 1 d . . . . .
H6A H 0.529084 0.386064 0.74118 0.027 Uiso 1 1 calc R U . . .
C7 C 0.45659(9) 0.35927(9) 0.81581(9) 0.0151(4) Uani 1 1 d . . . . .
C8 C 0.43854(11) 0.32889(10) 0.77597(10) 0.0195(5) Uani 1 1 d . . . . .
H8A H 0.459271 0.302686 0.762223 0.023 Uiso 1 1 calc R U . . .
C9 C 0.38995(11) 0.33738(11) 0.75665(11) 0.0221(5) Uani 1 1 d . . . . .
H9A H 0.377539 0.317256 0.729326 0.026 Uiso 1 1 calc R U . . .
C10 C 0.35986(11) 0.37513(12) 0.77733(11) 0.0226(5) Uani 1 1 d . . . . .
H10A H 0.32677 0.380808 0.763978 0.027 Uiso 1 1 calc R U . . .
C11 C 0.37706(11) 0.40468(12) 0.81700(11) 0.0246(6) Uani 1 1 d . . . . .
H11A H 0.355674 0.430098 0.831212 0.03 Uiso 1 1 calc R U . . .
C12 C 0.42593(11) 0.39727(11) 0.83630(10) 0.0208(5) Uani 1 1 d . . . . .
H12A H 0.438203 0.418002 0.863232 0.025 Uiso 1 1 calc R U . . .
C13 C 0.51362(10) 0.29259(9) 0.88272(10) 0.0150(5) Uani 1 1 d . . . . .
H13A H 0.5466 0.286162 0.899707 0.018 Uiso 1 1 calc R U . . .
H13B H 0.48753 0.298195 0.909284 0.018 Uiso 1 1 calc R U . . .
O101 O 0.4497(5) 0.2841(5) 1.0231(5) 0.054(3) Uiso 0.24 1 d . . P A -1
O102 O 0.4888(9) 0.2623(8) 1.0517(8) 0.061(6) Uiso 0.16 1 d . . P B -2
O103 O 0.4732(9) 0.2551(10) 1.0144(9) 0.059(6) Uiso 0.15 1 d . . P C -3
O104 O 0.4802(7) 0.2702(7) 0.6480(7) 0.055(4) Uiso 0.19 1 d . . P D -4
O105 O 0.5 0.25 0.6502(15) 0.058(9) Uiso 0.14 2 d S . P E 11
O106 O 0.5 0.25 0.6909(5) 0.053(3) Uiso 0.38 2 d S . P F 12



#----------------------------------------------------------------------------#
#                   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
Yb1 O1 2.2364(18) 7_665 ?
Yb1 O1 2.2364(18) 10_646 ?
Yb1 O1 2.2365(18) . ?
Yb1 O4 2.3991(19) . ?
Yb1 O4 2.3992(19) 10_646 ?
Yb1 O4 2.3992(19) 7_665 ?
Yb1 O3 2.471(2) . ?
Yb1 O3 2.471(2) 7_665 ?
Yb1 O3 2.471(2) 10_646 ?
Yb1 N1 2.854(2) 7_665 ?
Yb1 N1 2.854(2) 10_646 ?
Yb1 N1 2.854(2) . ?
P1 O1 1.5022(19) . ?
P1 C7 1.791(3) . ?
P1 C1 1.792(3) . ?
P1 C13 1.826(3) . ?
O2 C13 1.423(3) . ?
O2 C13 1.423(3) 26_554 ?
O3 N1 1.270(3) . ?
O4 N1 1.271(3) . ?
O5 N1 1.223(3) . ?
C1 C2 1.390(4) . ?
C1 C6 1.401(4) . ?
C2 C3 1.389(4) . ?
C2 H2A 0.95 . ?
C3 C4 1.401(5) . ?
C3 H3A 0.95 . ?
C4 C5 1.390(5) . ?
C4 H4A 0.95 . ?
C5 C6 1.390(4) . ?
C5 H5A 0.95 . ?
C6 H6A 0.95 . ?
C7 C12 1.392(4) . ?
C7 C8 1.400(3) . ?
C8 C9 1.393(4) . ?
C8 H8A 0.95 . ?
C9 C10 1.381(4) . ?
C9 H9A 0.95 . ?
C10 C11 1.377(4) . ?
C10 H10A 0.95 . ?
C11 C12 1.395(4) . ?
C11 H11A 0.95 . ?
C12 H12A 0.95 . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
O105 O105 1.33(8) 39_455 ?

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
O1 Yb1 O1 86.25(7) 7_665 10_646 ?
O1 Yb1 O1 86.25(7) 7_665 . ?
O1 Yb1 O1 86.25(7) 10_646 . ?
O1 Yb1 O4 125.30(7) 7_665 . ?
O1 Yb1 O4 83.32(7) 10_646 . ?
O1 Yb1 O4 145.74(7) . . ?
O1 Yb1 O4 83.32(7) 7_665 10_646 ?
O1 Yb1 O4 145.74(7) 10_646 10_646 ?
O1 Yb1 O4 125.30(7) . 10_646 ?
O4 Yb1 O4 76.49(7) . 10_646 ?
O1 Yb1 O4 145.74(7) 7_665 7_665 ?
O1 Yb1 O4 125.30(7) 10_646 7_665 ?
O1 Yb1 O4 83.32(7) . 7_665 ?
O4 Yb1 O4 76.49(7) . 7_665 ?
O4 Yb1 O4 76.49(7) 10_646 7_665 ?
O1 Yb1 O3 72.97(6) 7_665 . ?
O1 Yb1 O3 74.45(7) 10_646 . ?
O1 Yb1 O3 152.24(7) . . ?
O4 Yb1 O3 52.49(7) . . ?
O4 Yb1 O3 71.29(7) 10_646 . ?
O4 Yb1 O3 124.11(7) 7_665 . ?
O1 Yb1 O3 152.24(7) 7_665 7_665 ?
O1 Yb1 O3 72.97(6) 10_646 7_665 ?
O1 Yb1 O3 74.45(7) . 7_665 ?
O4 Yb1 O3 71.29(7) . 7_665 ?
O4 Yb1 O3 124.11(7) 10_646 7_665 ?
O4 Yb1 O3 52.48(7) 7_665 7_665 ?
O3 Yb1 O3 116.98(3) . 7_665 ?
O1 Yb1 O3 74.45(7) 7_665 10_646 ?
O1 Yb1 O3 152.24(7) 10_646 10_646 ?
O1 Yb1 O3 72.97(6) . 10_646 ?
O4 Yb1 O3 124.11(7) . 10_646 ?
O4 Yb1 O3 52.48(7) 10_646 10_646 ?
O4 Yb1 O3 71.29(7) 7_665 10_646 ?
O3 Yb1 O3 116.97(3) . 10_646 ?
O3 Yb1 O3 116.98(3) 7_665 10_646 ?
O1 Yb1 N1 161.22(7) 7_665 7_665 ?
O1 Yb1 N1 99.31(7) 10_646 7_665 ?
O1 Yb1 N1 76.31(7) . 7_665 ?
O4 Yb1 N1 73.36(7) . 7_665 ?
O4 Yb1 N1 100.99(7) 10_646 7_665 ?
O4 Yb1 N1 26.20(7) 7_665 7_665 ?
O3 Yb1 N1 125.79(7) . 7_665 ?
O3 Yb1 N1 26.35(7) 7_665 7_665 ?
O3 Yb1 N1 93.54(7) 10_646 7_665 ?
O1 Yb1 N1 76.31(7) 7_665 10_646 ?
O1 Yb1 N1 161.22(7) 10_646 10_646 ?
O1 Yb1 N1 99.31(7) . 10_646 ?
O4 Yb1 N1 100.99(7) . 10_646 ?
O4 Yb1 N1 26.20(7) 10_646 10_646 ?
O4 Yb1 N1 73.36(7) 7_665 10_646 ?
O3 Yb1 N1 93.54(7) . 10_646 ?
O3 Yb1 N1 125.78(7) 7_665 10_646 ?
O3 Yb1 N1 26.35(7) 10_646 10_646 ?
N1 Yb1 N1 99.44(6) 7_665 10_646 ?
O1 Yb1 N1 99.31(7) 7_665 . ?
O1 Yb1 N1 76.31(7) 10_646 . ?
O1 Yb1 N1 161.22(7) . . ?
O4 Yb1 N1 26.21(7) . . ?
O4 Yb1 N1 73.36(7) 10_646 . ?
O4 Yb1 N1 100.99(7) 7_665 . ?
O3 Yb1 N1 26.35(7) . . ?
O3 Yb1 N1 93.54(7) 7_665 . ?
O3 Yb1 N1 125.78(7) 10_646 . ?
N1 Yb1 N1 99.44(6) 7_665 . ?
N1 Yb1 N1 99.44(6) 10_646 . ?
O1 P1 C7 112.01(11) . . ?
O1 P1 C1 112.64(11) . . ?
C7 P1 C1 107.62(12) . . ?
O1 P1 C13 109.14(11) . . ?
C7 P1 C13 106.67(12) . . ?
C1 P1 C13 108.55(12) . . ?
P1 O1 Yb1 161.42(12) . . ?
C13 O2 C13 111.4(3) . 26_554 ?
N1 O3 Yb1 93.92(15) . . ?
N1 O4 Yb1 97.31(15) . . ?
O5 N1 O3 122.2(3) . . ?
O5 N1 O4 121.8(2) . . ?
O3 N1 O4 116.0(2) . . ?
O5 N1 Yb1 174.4(2) . . ?
O3 N1 Yb1 59.73(13) . . ?
O4 N1 Yb1 56.49(12) . . ?
C2 C1 C6 120.5(3) . . ?
C2 C1 P1 120.6(2) . . ?
C6 C1 P1 118.8(2) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5A 120 . . ?
C4 C5 H5A 120 . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 H6A 120.2 . . ?
C1 C6 H6A 120.2 . . ?
C12 C7 C8 120.2(2) . . ?
C12 C7 P1 119.14(19) . . ?
C8 C7 P1 120.7(2) . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11A 120 . . ?
C12 C11 H11A 120 . . ?
C7 C12 C11 119.5(2) . . ?
C7 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
O2 C13 P1 109.00(17) . . ?
O2 C13 H13A 109.9 . . ?
P1 C13 H13A 109.9 . . ?
O2 C13 H13B 109.9 . . ?
P1 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?



# 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_4_250K
_database_code_depnum_ccdc_archive 'CCDC 2403596'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2024-11-18 deposited with the CCDC.	2025-04-01 downloaded from the CCDC.
;
_audit_creation_date             2022-10-23T23:55:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C78 H72 Dy0.06 N6 O27 P6 Y1.94, 6.68(H2 O)'
_chemical_formula_sum            'C78 H85.36 Dy0.06 N6 O34.68 P6 Y1.94'
_chemical_formula_weight         2029.54
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I -4 3 d'
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_Int_Tables_number      220
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   26.650(5)
_cell_length_b                   26.650(5)
_cell_length_c                   26.650(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18927(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    9001
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      27.88

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             8339
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71073   26.609   26.605   26.601   89.993   89.993   89.993
;

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

_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.6377
_exptl_absorpt_correction_T_max  0.7457
_shelx_estimated_absorpt_T_min   0.66
_shelx_estimated_absorpt_T_max   0.805

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

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-3 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  0.0723
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_number            158956
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.417
_diffrn_reflns_theta_max         28.226
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_coverage         0.881
_reflns_number_total             3911
_reflns_number_gt                3649
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   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)+(0.0300P)²+10.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3911
_refine_ls_number_parameters     204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0626
_refine_ls_wR_factor_gt          0.0607
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_abs_structure_details 
;
 Flack x determined using 1588 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0237(18)
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.037

#----------------------------------------------------------------------------#
#                   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'
Y Y -2.7962 3.5667 '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'
P P 0.1023 0.0942 '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
Y1 Y 0.06023(2) -0.06023(2) 0.43977(2) 0.02324(9) Uani 0.972 3 d S T P . .
Dy1 Dy 0.06023(2) -0.06023(2) 0.43977(2) 0.02324(9) Uani 0.028 3 d S T P . .
P1 P 0.01874(3) -0.15230(2) 0.34231(3) 0.02799(15) Uani 1 1 d . . . . .
O1 O 0.03613(8) -0.10905(7) 0.37400(8) 0.0335(4) Uani 1 1 d . . . . .
O2 O 0 -0.25 0.35195(10) 0.0364(6) Uani 1 2 d S T P . .
O3 O 0.12392(9) -0.02430(9) 0.49812(9) 0.0454(5) Uani 1 1 d . . . . .
O4 O 0.05296(9) -0.04609(9) 0.53012(8) 0.0463(6) Uani 1 1 d . . . . .
O5 O 0.11334(14) -0.02165(13) 0.57893(10) 0.0754(9) Uani 1 1 d . . . . .
N1 N 0.09725(12) -0.03012(10) 0.53702(10) 0.0446(7) Uani 1 1 d . . . . .
C1 C 0.06058(12) -0.16576(11) 0.29143(11) 0.0355(6) Uani 1 1 d . . . . .
C2 C 0.09890(13) -0.20044(13) 0.29666(14) 0.0468(8) Uani 1 1 d . . . . .
H2A H 0.102495 -0.218509 0.326737 0.056 Uiso 1 1 calc R U . . .
C3 C 0.13205(16) -0.20838(16) 0.25714(18) 0.0627(11) Uani 1 1 d . . . . .
H3A H 0.158024 -0.23201 0.260449 0.075 Uiso 1 1 calc R U . . .
C4 C 0.12694(18) -0.18181(17) 0.21332(17) 0.0702(13) Uani 1 1 d . . . . .
H4A H 0.149362 -0.187535 0.186696 0.084 Uiso 1 1 calc R U . . .
C5 C 0.08916(18) -0.14674(18) 0.20800(16) 0.0693(12) Uani 1 1 d . . . . .
H5A H 0.086207 -0.128417 0.178004 0.083 Uiso 1 1 calc R U . . .
C6 C 0.05583(15) -0.13863(13) 0.24658(13) 0.0516(8) Uani 1 1 d . . . . .
H6A H 0.02994 -0.114964 0.242896 0.062 Uiso 1 1 calc R U . . .
C7 C -0.04261(11) -0.14196(11) 0.31637(11) 0.0340(6) Uani 1 1 d . . . . .
C8 C -0.06058(14) -0.17095(12) 0.27675(12) 0.0440(7) Uani 1 1 d . . . . .
H8A H -0.040281 -0.196008 0.262463 0.053 Uiso 1 1 calc R U . . .
C9 C -0.10871(14) -0.16257(14) 0.25847(14) 0.0511(9) Uani 1 1 d . . . . .
H9A H -0.120959 -0.182078 0.231761 0.061 Uiso 1 1 calc R U . . .
C10 C -0.13821(14) -0.12629(16) 0.27903(15) 0.0548(9) Uani 1 1 d . . . . .
H10A H -0.170505 -0.120566 0.266061 0.066 Uiso 1 1 calc R U . . .
C11 C -0.12116(14) -0.09802(16) 0.31854(15) 0.0590(10) Uani 1 1 d . . . . .
H11A H -0.142075 -0.073544 0.332933 0.071 Uiso 1 1 calc R U . . .
C12 C -0.07303(12) -0.10544(13) 0.33739(13) 0.0463(7) Uani 1 1 d . . . . .
H12A H -0.061242 -0.085786 0.364201 0.056 Uiso 1 1 calc R U . . .
C13 C 0.01406(12) -0.20811(10) 0.38178(11) 0.0335(6) Uani 1 1 d . . . . .
H13A H 0.046444 -0.214669 0.397927 0.04 Uiso 1 1 calc R U . . .
H13B H -0.011015 -0.202642 0.408119 0.04 Uiso 1 1 calc R U . . .
O101 O -0.0450(8) -0.2214(8) 0.5167(8) 0.156(7) Uiso 0.33 1 d . . P A -1
O102 O -0.0159(10) -0.2408(12) 0.5469(9) 0.159(9) Uiso 0.26 1 d . . P B -2
O103 O -0.0175(16) -0.256(2) 0.5062(17) 0.163(16) Uiso 0.15 1 d . . P C -3
O104 O -0.0185(18) -0.2104(19) 0.143(2) 0.163(18) Uiso 0.15 1 d . . P D -4
O105 O -0.0142(13) -0.2459(18) 0.1841(13) 0.156(12) Uiso 0.19 1 d . . P E -5
O107 O -0.0216(13) -0.244(2) 0.1449(14) 0.162(15) Uiso 0.2 1 d . . P F -6



#----------------------------------------------------------------------------#
#                   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 O1 2.2755(19) 7 ?
Y1 O1 2.2755(19) 10_545 ?
Y1 O1 2.2756(19) . ?
Y1 O4 2.445(2) 10_545 ?
Y1 O4 2.445(2) 7 ?
Y1 O4 2.445(2) . ?
Y1 O3 2.493(2) 7 ?
Y1 O3 2.493(2) 10_545 ?
Y1 O3 2.493(2) . ?
Y1 N1 2.887(3) 7 ?
Y1 N1 2.887(3) 10_545 ?
Y1 N1 2.887(3) . ?
P1 O1 1.502(2) . ?
P1 C1 1.792(3) . ?
P1 C7 1.796(3) . ?
P1 C13 1.826(3) . ?
O2 C13 1.421(3) . ?
O2 C13 1.421(3) 26_444 ?
O3 N1 1.266(4) . ?
O4 N1 1.268(4) . ?
O5 N1 1.218(3) . ?
C1 C2 1.384(5) . ?
C1 C6 1.403(5) . ?
C2 C3 1.391(5) . ?
C2 H2A 0.94 . ?
C3 C4 1.372(7) . ?
C3 H3A 0.94 . ?
C4 C5 1.381(7) . ?
C4 H4A 0.94 . ?
C5 C6 1.376(5) . ?
C5 H5A 0.94 . ?
C6 H6A 0.94 . ?
C7 C12 1.385(5) . ?
C7 C8 1.393(4) . ?
C8 C9 1.390(5) . ?
C8 H8A 0.94 . ?
C9 C10 1.361(6) . ?
C9 H9A 0.94 . ?
C10 C11 1.372(6) . ?
C10 H10A 0.94 . ?
C11 C12 1.391(5) . ?
C11 H11A 0.94 . ?
C12 H12A 0.94 . ?
C13 H13A 0.98 . ?
C13 H13B 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
O1 Y1 O1 86.46(8) 7 10_545 ?
O1 Y1 O1 86.46(8) 7 . ?
O1 Y1 O1 86.46(8) 10_545 . ?
O1 Y1 O4 83.46(8) 7 10_545 ?
O1 Y1 O4 145.52(8) 10_545 10_545 ?
O1 Y1 O4 125.51(8) . 10_545 ?
O1 Y1 O4 145.52(8) 7 7 ?
O1 Y1 O4 125.51(8) 10_545 7 ?
O1 Y1 O4 83.46(8) . 7 ?
O4 Y1 O4 76.00(9) 10_545 7 ?
O1 Y1 O4 125.50(8) 7 . ?
O1 Y1 O4 83.46(8) 10_545 . ?
O1 Y1 O4 145.53(8) . . ?
O4 Y1 O4 75.99(9) 10_545 . ?
O4 Y1 O4 76.00(9) 7 . ?
O1 Y1 O3 153.15(8) 7 7 ?
O1 Y1 O3 73.97(7) 10_545 7 ?
O1 Y1 O3 74.37(8) . 7 ?
O4 Y1 O3 122.96(8) 10_545 7 ?
O4 Y1 O3 51.72(8) 7 7 ?
O4 Y1 O3 71.17(8) . 7 ?
O1 Y1 O3 74.37(8) 7 10_545 ?
O1 Y1 O3 153.15(8) 10_545 10_545 ?
O1 Y1 O3 73.97(7) . 10_545 ?
O4 Y1 O3 51.72(8) 10_545 10_545 ?
O4 Y1 O3 71.17(8) 7 10_545 ?
O4 Y1 O3 122.96(8) . 10_545 ?
O3 Y1 O3 116.52(3) 7 10_545 ?
O1 Y1 O3 73.97(7) 7 . ?
O1 Y1 O3 74.37(8) 10_545 . ?
O1 Y1 O3 153.15(8) . . ?
O4 Y1 O3 71.17(8) 10_545 . ?
O4 Y1 O3 122.96(8) 7 . ?
O4 Y1 O3 51.72(8) . . ?
O3 Y1 O3 116.52(3) 7 . ?
O3 Y1 O3 116.52(3) 10_545 . ?
O1 Y1 N1 161.25(7) 7 7 ?
O1 Y1 N1 99.88(8) 10_545 7 ?
O1 Y1 N1 76.43(7) . 7 ?
O4 Y1 N1 100.16(9) 10_545 7 ?
O4 Y1 N1 25.86(9) 7 7 ?
O4 Y1 N1 73.01(8) . 7 ?
O3 Y1 N1 25.92(8) 7 7 ?
O3 Y1 N1 93.30(9) 10_545 7 ?
O3 Y1 N1 124.69(8) . 7 ?
O1 Y1 N1 76.43(7) 7 10_545 ?
O1 Y1 N1 161.25(7) 10_545 10_545 ?
O1 Y1 N1 99.88(8) . 10_545 ?
O4 Y1 N1 25.86(9) 10_545 10_545 ?
O4 Y1 N1 73.01(8) 7 10_545 ?
O4 Y1 N1 100.15(9) . 10_545 ?
O3 Y1 N1 124.69(8) 7 10_545 ?
O3 Y1 N1 25.92(8) 10_545 10_545 ?
O3 Y1 N1 93.30(9) . 10_545 ?
N1 Y1 N1 98.76(7) 7 10_545 ?
O1 Y1 N1 99.88(8) 7 . ?
O1 Y1 N1 76.43(7) 10_545 . ?
O1 Y1 N1 161.25(7) . . ?
O4 Y1 N1 73.01(8) 10_545 . ?
O4 Y1 N1 100.15(9) 7 . ?
O4 Y1 N1 25.86(9) . . ?
O3 Y1 N1 93.30(9) 7 . ?
O3 Y1 N1 124.69(8) 10_545 . ?
O3 Y1 N1 25.93(8) . . ?
N1 Y1 N1 98.76(7) 7 . ?
N1 Y1 N1 98.76(7) 10_545 . ?
O1 P1 C1 112.76(13) . . ?
O1 P1 C7 112.30(13) . . ?
C1 P1 C7 107.81(14) . . ?
O1 P1 C13 108.80(12) . . ?
C1 P1 C13 108.39(14) . . ?
C7 P1 C13 106.53(13) . . ?
P1 O1 Y1 163.51(13) . . ?
C13 O2 C13 111.9(3) . 26_444 ?
N1 O3 Y1 94.67(18) . . ?
N1 O4 Y1 96.93(17) . . ?
O5 N1 O3 122.0(3) . . ?
O5 N1 O4 121.5(3) . . ?
O3 N1 O4 116.4(2) . . ?
O5 N1 Y1 174.5(3) . . ?
O3 N1 Y1 59.40(15) . . ?
O4 N1 Y1 57.21(14) . . ?
C2 C1 C6 119.8(3) . . ?
C2 C1 P1 121.1(2) . . ?
C6 C1 P1 119.0(3) . . ?
C1 C2 C3 119.6(4) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C3 C4 C5 120.6(4) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5A 120 . . ?
C4 C5 H5A 120 . . ?
C5 C6 C1 119.8(4) . . ?
C5 C6 H6A 120.1 . . ?
C1 C6 H6A 120.1 . . ?
C12 C7 C8 119.7(3) . . ?
C12 C7 P1 119.0(2) . . ?
C8 C7 P1 121.3(3) . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H10A 119.8 . . ?
C11 C10 H10A 119.8 . . ?
C10 C11 C12 120.3(4) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C7 C12 C11 119.6(3) . . ?
C7 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
O2 C13 P1 109.61(19) . . ?
O2 C13 H13A 109.7 . . ?
P1 C13 H13A 109.7 . . ?
O2 C13 H13B 109.7 . . ?
P1 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?


